============================================================================= 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. TYR 5 0.840 14.854 -1.385 13.618 -99.200 -91.000 TYR 8 0.840 17.008 4.959 10.553 -99.200 -91.000 TYR 11 0.840 14.478 6.821 4.891 -99.200 -91.000 PHE 38 1.000 -14.022 0.070 -3.665 -99.200 -91.000 TYR 59 0.840 -19.839 5.731 1.515 -99.200 -91.000 TYR 73 0.840 -13.643 0.404 -9.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7fA3 LYS 375 HA 0.01 -0.03 0.19 -0.75 4.32 3.74 2k7fA3 LYS 375 HB2 0.01 -0.04 0.05 -0.04 1.87 1.86 2k7fA3 LYS 375 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 2k7fA3 LYS 375 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 2k7fA3 LYS 375 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 2k7fA3 LYS 375 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2k7fA3 LYS 375 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2k7fA3 LYS 375 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2k7fA3 LYS 375 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2k7fA3 ARG 376 H 0.03 0.24 0.12 -0.55 8.46 8.30 2k7fA3 ARG 376 HA 0.06 0.15 1.02 -0.75 4.34 4.82 2k7fA3 ARG 376 HB2 0.05 0.00 0.11 -0.04 1.90 2.02 2k7fA3 ARG 376 HB3 0.09 -0.00 0.01 -0.04 1.80 1.86 2k7fA3 ARG 376 HG2 0.08 0.01 0.02 -0.04 1.67 1.73 2k7fA3 ARG 376 HG3 0.03 -0.01 -0.23 -0.04 1.67 1.43 2k7fA3 ARG 376 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2k7fA3 ARG 376 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 2k7fA3 THR 377 H 0.19 0.18 0.22 -0.55 8.28 8.32 2k7fA3 THR 377 HA 0.09 0.26 0.86 -0.75 4.39 4.85 2k7fA3 THR 377 HB 0.11 0.13 -0.19 -0.04 4.32 4.32 2k7fA3 THR 377 HG23 0.22 -0.02 -0.14 -0.04 1.22 1.24 2k7fA3 ASN 378 H 0.10 0.24 0.09 -0.55 8.53 8.41 2k7fA3 ASN 378 HA -0.08 0.16 0.65 -0.75 4.76 4.74 2k7fA3 ASN 378 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 2k7fA3 ASN 378 HB3 0.04 0.03 0.24 -0.04 2.79 3.06 2k7fA3 ASN 378 HD21 0.01 0.04 0.08 -0.04 7.03 7.12 2k7fA3 ASN 378 HD22 -0.03 0.05 0.04 -0.04 7.74 7.76 2k7fA3 TYR 379 H 0.12 0.62 -0.32 -0.55 8.29 8.17 2k7fA3 TYR 379 HA -1.04 0.09 0.35 -0.75 4.56 3.20 2k7fA3 TYR 379 HB2 -0.19 0.03 0.07 -0.04 3.06 2.92 2k7fA3 TYR 379 HB3 -0.03 0.03 0.02 -0.04 2.98 2.97 2k7fA3 TYR 379 HD2 -0.06 0.06 0.00 -0.04 7.15 7.11 2k7fA3 TYR 379 HE2 -0.03 0.02 0.04 -0.04 6.85 6.83 2k7fA3 GLN 380 H -0.54 0.10 -0.41 -0.55 8.47 7.07 2k7fA3 GLN 380 HA -0.32 0.11 0.48 -0.75 4.36 3.88 2k7fA3 GLN 380 HB2 -0.22 0.05 0.08 -0.04 2.15 2.02 2k7fA3 GLN 380 HB3 -0.47 0.02 0.08 -0.04 2.02 1.61 2k7fA3 GLN 380 HG2 -0.24 -0.12 -0.02 -0.04 2.40 1.97 2k7fA3 GLN 380 HG3 -0.16 0.06 -0.22 -0.04 2.39 2.03 2k7fA3 GLN 380 HE21 -0.12 -0.04 0.00 -0.04 6.97 6.77 2k7fA3 GLN 380 HE22 -0.09 0.04 -0.00 -0.04 7.69 7.59 2k7fA3 ALA 381 H -0.28 0.33 -0.35 -0.55 8.40 7.56 2k7fA3 ALA 381 HA -0.06 0.11 0.43 -0.75 4.34 4.07 2k7fA3 ALA 381 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2k7fA3 TYR 382 H -0.50 0.20 -0.15 -0.55 8.29 7.29 2k7fA3 TYR 382 HA 0.09 0.22 0.84 -0.75 4.56 4.95 2k7fA3 TYR 382 HB2 0.24 -0.03 0.19 -0.04 3.06 3.42 2k7fA3 TYR 382 HB3 0.06 0.05 0.04 -0.04 2.98 3.09 2k7fA3 TYR 382 HD2 0.18 -0.03 -0.05 -0.04 7.15 7.21 2k7fA3 TYR 382 HE2 0.12 0.00 -0.07 -0.04 6.85 6.87 2k7fA3 ARG 383 H -0.10 0.25 -0.65 -0.55 8.46 7.40 2k7fA3 ARG 383 HA 0.03 0.06 0.40 -0.75 4.34 4.07 2k7fA3 ARG 383 HB2 -0.13 0.04 0.21 -0.04 1.90 1.98 2k7fA3 ARG 383 HB3 -0.04 0.06 0.02 -0.04 1.80 1.80 2k7fA3 ARG 383 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.60 2k7fA3 ARG 383 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 2k7fA3 ARG 383 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 2k7fA3 ARG 383 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2k7fA3 SER 384 H 0.06 0.20 -0.36 -0.55 8.46 7.82 2k7fA3 SER 384 HA 0.03 0.07 0.38 -0.75 4.49 4.21 2k7fA3 SER 384 HB2 0.09 0.04 -0.07 -0.04 3.95 3.97 2k7fA3 SER 384 HB3 0.04 0.09 0.09 -0.04 3.93 4.10 2k7fA3 TYR 385 H 0.26 0.22 -0.29 -0.55 8.29 7.93 2k7fA3 TYR 385 HA 0.04 0.12 0.50 -0.75 4.56 4.47 2k7fA3 TYR 385 HB2 0.05 0.00 0.07 -0.04 3.06 3.14 2k7fA3 TYR 385 HB3 0.10 0.01 0.14 -0.04 2.98 3.18 2k7fA3 TYR 385 HD2 0.13 0.08 0.03 -0.04 7.15 7.35 2k7fA3 TYR 385 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2k7fA3 LEU 386 H -0.02 0.31 -0.10 -0.55 8.37 8.02 2k7fA3 LEU 386 HA -0.63 0.05 0.38 -0.75 4.35 3.40 2k7fA3 LEU 386 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 2k7fA3 LEU 386 HB3 -0.02 0.05 0.12 -0.04 1.64 1.75 2k7fA3 LEU 386 HG -0.07 0.01 -0.00 -0.04 1.64 1.53 2k7fA3 LEU 386 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 2k7fA3 LEU 386 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2k7fA3 ASN 387 H -0.05 0.59 -0.14 -0.55 8.53 8.39 2k7fA3 ASN 387 HA -0.04 0.11 0.60 -0.75 4.76 4.68 2k7fA3 ASN 387 HB2 -0.01 0.14 0.11 -0.04 2.88 3.08 2k7fA3 ASN 387 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.72 2k7fA3 ASN 387 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2k7fA3 ASN 387 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2k7fA3 ARG 388 H -0.04 0.19 -0.46 -0.55 8.46 7.59 2k7fA3 ARG 388 HA 0.01 0.07 0.28 -0.75 4.34 3.95 2k7fA3 ARG 388 HB2 -0.02 0.16 -0.41 -0.04 1.90 1.59 2k7fA3 ARG 388 HB3 0.00 -0.09 0.19 -0.04 1.80 1.86 2k7fA3 ARG 388 HG2 -0.04 0.18 -0.06 -0.04 1.67 1.71 2k7fA3 ARG 388 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.50 2k7fA3 ARG 388 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 2k7fA3 ARG 388 HD3 0.02 -0.04 0.07 -0.04 3.22 3.24 2k7fA3 GLU 389 H 0.00 0.04 -0.43 -0.55 8.60 7.66 2k7fA3 GLU 389 HA 0.01 0.02 0.51 -0.75 4.29 4.08 2k7fA3 GLU 389 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 2k7fA3 GLU 389 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 2k7fA3 GLU 389 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 2k7fA3 GLU 389 HG3 -0.00 0.09 -0.11 -0.04 2.34 2.28 2k7fA3 GLY 390 H 0.01 0.15 0.08 -0.55 8.43 8.13 2k7fA3 GLY 390 HA2 0.02 0.12 0.53 -0.51 4.01 4.16 2k7fA3 GLY 390 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 2k7fA3 PRO 391 HA 0.01 -0.03 0.51 -0.51 4.44 4.42 2k7fA3 PRO 391 HB2 0.00 0.07 -0.02 -0.04 2.28 2.30 2k7fA3 PRO 391 HB3 0.00 -0.12 -0.20 -0.04 2.02 1.66 2k7fA3 PRO 391 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 2k7fA3 PRO 391 HG3 0.00 0.04 -0.04 -0.04 2.03 1.98 2k7fA3 PRO 391 HD2 0.01 0.17 0.06 -0.04 3.68 3.87 2k7fA3 PRO 391 HD3 0.01 0.09 -0.08 -0.04 3.65 3.63 2k7fA3 LYS 392 H 0.01 0.18 0.21 -0.55 8.42 8.26 2k7fA3 LYS 392 HA 0.01 0.18 0.54 -0.75 4.32 4.29 2k7fA3 LYS 392 HB2 0.01 -0.13 0.18 -0.04 1.87 1.88 2k7fA3 LYS 392 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 2k7fA3 LYS 392 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2k7fA3 LYS 392 HG3 0.01 0.21 0.06 -0.04 1.46 1.69 2k7fA3 LYS 392 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 2k7fA3 LYS 392 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2k7fA3 LYS 392 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2k7fA3 LYS 392 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2k7fA3 ALA 393 H 0.00 0.09 0.00 -0.55 8.40 7.95 2k7fA3 ALA 393 HA 0.00 0.24 0.49 -0.75 4.34 4.32 2k7fA3 ALA 393 HB3 -0.00 0.01 0.06 -0.04 1.41 1.45 2k7fA3 LEU 394 H 0.00 0.63 -0.41 -0.55 8.37 8.04 2k7fA3 LEU 394 HA -0.00 -0.01 0.64 -0.75 4.35 4.22 2k7fA3 LEU 394 HB2 0.00 0.02 -0.24 -0.04 1.64 1.38 2k7fA3 LEU 394 HB3 -0.00 0.12 0.05 -0.04 1.64 1.77 2k7fA3 LEU 394 HG -0.00 0.03 -0.14 -0.04 1.64 1.48 2k7fA3 LEU 394 HD13 -0.00 -0.05 -0.13 -0.04 0.93 0.70 2k7fA3 LEU 394 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2k7fA3 GLY 395 H -0.01 0.02 0.21 -0.55 8.43 8.12 2k7fA3 GLY 395 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2k7fA3 GLY 395 HA3 -0.00 0.23 0.73 -0.51 4.01 4.46 2k7fA3 SER 396 H -0.00 -0.23 0.07 -0.55 8.46 7.75 2k7fA3 SER 396 HA -0.00 0.20 0.47 -0.75 4.49 4.41 2k7fA3 SER 396 HB2 -0.00 0.12 -0.40 -0.04 3.95 3.63 2k7fA3 SER 396 HB3 -0.00 -0.06 -0.19 -0.04 3.93 3.64 2k7fA3 LYS 397 H -0.01 -0.38 0.25 -0.55 8.42 7.72 2k7fA3 LYS 397 HA -0.01 0.27 0.92 -0.75 4.32 4.74 2k7fA3 LYS 397 HB2 -0.01 0.06 0.00 -0.04 1.87 1.89 2k7fA3 LYS 397 HB3 -0.01 0.10 0.15 -0.04 1.79 2.00 2k7fA3 LYS 397 HG2 -0.02 -0.03 -0.35 -0.04 1.46 1.03 2k7fA3 LYS 397 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2k7fA3 LYS 397 HD2 -0.01 -0.11 -0.03 -0.04 1.69 1.50 2k7fA3 LYS 397 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2k7fA3 LYS 397 HE2 -0.00 -0.14 0.05 -0.04 2.99 2.85 2k7fA3 LYS 397 HE3 -0.00 0.21 0.11 -0.04 2.99 3.27 2k7fA3 GLU 398 H -0.01 -0.27 0.24 -0.55 8.60 8.01 2k7fA3 GLU 398 HA -0.04 0.16 0.56 -0.75 4.29 4.22 2k7fA3 GLU 398 HB2 -0.04 0.00 0.13 -0.04 2.09 2.15 2k7fA3 GLU 398 HB3 -0.03 0.01 0.11 -0.04 1.99 2.04 2k7fA3 GLU 398 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.37 2k7fA3 GLU 398 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2k7fA3 ILE 399 H -0.05 0.04 0.10 -0.55 8.25 7.79 2k7fA3 ILE 399 HA -0.02 0.05 0.39 -0.75 4.18 3.85 2k7fA3 ILE 399 HB 0.00 0.14 0.19 -0.04 1.89 2.19 2k7fA3 ILE 399 HG12 -0.01 -0.24 -0.37 -0.04 1.49 0.83 2k7fA3 ILE 399 HG13 0.00 0.01 -0.08 -0.04 1.21 1.10 2k7fA3 ILE 399 HG23 0.04 0.03 -0.05 -0.04 0.93 0.90 2k7fA3 ILE 399 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2k7fA3 PRO 400 HA 0.01 0.21 0.48 -0.51 4.44 4.63 2k7fA3 PRO 400 HB2 0.03 -0.08 0.03 -0.04 2.28 2.21 2k7fA3 PRO 400 HB3 -0.02 0.09 0.01 -0.04 2.02 2.07 2k7fA3 PRO 400 HG2 -0.16 0.05 0.00 -0.04 2.03 1.88 2k7fA3 PRO 400 HG3 -0.10 0.02 0.01 -0.04 2.03 1.91 2k7fA3 PRO 400 HD2 -0.05 0.18 0.12 -0.04 3.68 3.88 2k7fA3 PRO 400 HD3 -0.11 -0.08 0.20 -0.04 3.65 3.62 2k7fA3 LYS 401 H 0.04 0.14 0.06 -0.55 8.42 8.10 2k7fA3 LYS 401 HA 0.05 0.25 0.81 -0.75 4.32 4.68 2k7fA3 LYS 401 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 2k7fA3 LYS 401 HB3 0.01 0.02 0.16 -0.04 1.79 1.94 2k7fA3 LYS 401 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 2k7fA3 LYS 401 HG3 0.02 -0.06 -0.16 -0.04 1.46 1.21 2k7fA3 LYS 401 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2k7fA3 LYS 401 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 2k7fA3 LYS 401 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 2k7fA3 LYS 401 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k7fA3 GLY 402 H 0.17 0.02 -0.40 -0.55 8.43 7.68 2k7fA3 GLY 402 HA2 0.06 0.04 0.54 -0.51 4.01 4.14 2k7fA3 GLY 402 HA3 0.14 0.05 0.29 -0.51 4.01 3.98 2k7fA3 ALA 403 H 0.06 0.35 0.09 -0.55 8.40 8.35 2k7fA3 ALA 403 HA -0.05 0.02 0.40 -0.75 4.34 3.95 2k7fA3 ALA 403 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2k7fA3 GLU 404 H -0.21 0.18 0.22 -0.55 8.60 8.25 2k7fA3 GLU 404 HA -1.26 0.09 0.34 -0.75 4.29 2.71 2k7fA3 GLU 404 HB2 -0.19 -0.04 0.07 -0.04 2.09 1.89 2k7fA3 GLU 404 HB3 -0.34 0.16 0.14 -0.04 1.99 1.91 2k7fA3 GLU 404 HG2 -0.27 -0.00 0.17 -0.04 2.34 2.19 2k7fA3 GLU 404 HG3 -0.18 -0.02 0.07 -0.04 2.34 2.17 2k7fA3 ASN 405 H -0.08 0.01 -0.42 -0.55 8.53 7.50 2k7fA3 ASN 405 HA -0.01 0.18 0.48 -0.75 4.76 4.66 2k7fA3 ASN 405 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2k7fA3 ASN 405 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 2k7fA3 ASN 405 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2k7fA3 ASN 405 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2k7fA3 CYS 406 H 0.09 0.48 -0.43 -0.55 8.50 8.09 2k7fA3 CYS 406 HA 0.06 0.02 0.29 -0.75 4.58 4.20 2k7fA3 CYS 406 HB2 0.14 0.09 0.11 -0.04 2.97 3.27 2k7fA3 CYS 406 HB3 0.20 -0.07 0.04 -0.04 2.97 3.10 2k7fA3 LEU 407 H 0.17 0.21 -0.10 -0.55 8.37 8.10 2k7fA3 LEU 407 HA 0.11 0.06 0.49 -0.75 4.35 4.25 2k7fA3 LEU 407 HB2 0.02 0.21 -0.01 -0.04 1.64 1.81 2k7fA3 LEU 407 HB3 -0.13 -0.09 0.07 -0.04 1.64 1.45 2k7fA3 LEU 407 HG -0.24 0.01 -0.00 -0.04 1.64 1.36 2k7fA3 LEU 407 HD13 -0.61 -0.01 -0.08 -0.04 0.93 0.19 2k7fA3 LEU 407 HD23 -0.53 -0.01 -0.15 -0.04 0.89 0.16 2k7fA3 GLU 408 H 0.08 0.04 -0.66 -0.55 8.60 7.52 2k7fA3 GLU 408 HA 0.06 0.20 0.35 -0.75 4.29 4.15 2k7fA3 GLU 408 HB2 0.03 0.19 0.10 -0.04 2.09 2.38 2k7fA3 GLU 408 HB3 0.03 0.01 0.26 -0.04 1.99 2.24 2k7fA3 GLU 408 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.23 2k7fA3 GLU 408 HG3 0.03 0.18 0.13 -0.04 2.34 2.64 2k7fA3 GLY 409 H 0.08 0.29 0.37 -0.55 8.43 8.62 2k7fA3 GLY 409 HA2 0.04 -0.05 0.35 -0.51 4.01 3.85 2k7fA3 GLY 409 HA3 0.06 0.12 0.48 -0.51 4.01 4.16 2k7fA3 LEU 410 H 0.12 0.37 0.25 -0.55 8.37 8.56 2k7fA3 LEU 410 HA 0.05 0.18 0.93 -0.75 4.35 4.76 2k7fA3 LEU 410 HB2 0.02 0.12 0.22 -0.04 1.64 1.96 2k7fA3 LEU 410 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.56 2k7fA3 LEU 410 HG 0.19 -0.03 -0.20 -0.04 1.64 1.56 2k7fA3 LEU 410 HD13 -0.13 0.06 0.03 -0.04 0.93 0.85 2k7fA3 LEU 410 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2k7fA3 ILE 411 H 0.01 0.48 0.36 -0.55 8.25 8.55 2k7fA3 ILE 411 HA 0.10 0.15 1.06 -0.75 4.18 4.74 2k7fA3 ILE 411 HB 0.01 -0.14 -0.04 -0.04 1.89 1.67 2k7fA3 ILE 411 HG12 0.02 0.19 -0.09 -0.04 1.49 1.56 2k7fA3 ILE 411 HG13 0.02 -0.14 -0.15 -0.04 1.21 0.90 2k7fA3 ILE 411 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 2k7fA3 ILE 411 HD13 0.04 0.03 -0.19 -0.04 0.88 0.72 2k7fA3 PHE 412 H 0.22 0.73 0.33 -0.55 8.34 9.07 2k7fA3 PHE 412 HA 0.04 0.26 1.06 -0.75 4.62 5.23 2k7fA3 PHE 412 HB2 0.00 0.04 0.09 -0.04 3.15 3.24 2k7fA3 PHE 412 HB3 -0.00 -0.10 -0.04 -0.04 3.06 2.87 2k7fA3 PHE 412 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 2k7fA3 PHE 412 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 2k7fA3 PHE 412 HZ -0.38 0.00 -0.04 -0.04 7.32 6.86 2k7fA3 VAL 413 H -0.01 0.42 0.26 -0.55 8.24 8.37 2k7fA3 VAL 413 HA 0.06 0.12 0.94 -0.75 4.13 4.50 2k7fA3 VAL 413 HB 0.00 0.00 0.12 -0.04 2.12 2.21 2k7fA3 VAL 413 HG13 0.02 0.02 -0.25 -0.04 0.97 0.71 2k7fA3 VAL 413 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.72 2k7fA3 ILE 414 H 0.05 0.25 0.16 -0.55 8.25 8.16 2k7fA3 ILE 414 HA 0.06 0.34 1.09 -0.75 4.18 4.92 2k7fA3 ILE 414 HB 0.07 -0.00 -0.13 -0.04 1.89 1.79 2k7fA3 ILE 414 HG12 0.03 0.02 -0.44 -0.04 1.49 1.06 2k7fA3 ILE 414 HG13 0.04 0.05 -0.15 -0.04 1.21 1.10 2k7fA3 ILE 414 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 2k7fA3 ILE 414 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2k7fA3 THR 415 H 0.03 0.84 0.30 -0.55 8.28 8.90 2k7fA3 THR 415 HA 0.02 0.19 0.87 -0.75 4.39 4.71 2k7fA3 THR 415 HB 0.01 0.02 -0.19 -0.04 4.32 4.12 2k7fA3 THR 415 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2k7fA3 GLY 416 H 0.01 0.10 0.16 -0.55 8.43 8.15 2k7fA3 GLY 416 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2k7fA3 GLY 416 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 2k7fA3 VAL 417 H 0.01 0.37 0.26 -0.55 8.24 8.33 2k7fA3 VAL 417 HA 0.01 0.11 0.86 -0.75 4.13 4.35 2k7fA3 VAL 417 HB 0.00 0.02 -0.10 -0.04 2.12 2.01 2k7fA3 VAL 417 HG13 0.00 0.08 0.07 -0.04 0.97 1.09 2k7fA3 VAL 417 HG23 0.01 0.07 0.02 -0.04 0.95 1.00 2k7fA3 LEU 418 H 0.01 0.13 0.05 -0.55 8.37 8.00 2k7fA3 LEU 418 HA 0.01 0.14 0.83 -0.75 4.35 4.58 2k7fA3 LEU 418 HB2 0.01 0.02 -0.01 -0.04 1.64 1.61 2k7fA3 LEU 418 HB3 0.01 -0.23 0.20 -0.04 1.64 1.57 2k7fA3 LEU 418 HG 0.01 0.05 -0.21 -0.04 1.64 1.46 2k7fA3 LEU 418 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2k7fA3 LEU 418 HD23 0.02 -0.04 -0.17 -0.04 0.89 0.66 2k7fA3 GLU 419 H 0.01 -0.02 0.14 -0.55 8.60 8.18 2k7fA3 GLU 419 HA 0.01 0.19 0.46 -0.75 4.29 4.19 2k7fA3 GLU 419 HB2 0.00 -0.13 0.18 -0.04 2.09 2.11 2k7fA3 GLU 419 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 2k7fA3 GLU 419 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 2k7fA3 GLU 419 HG3 0.01 0.10 0.08 -0.04 2.34 2.48 2k7fA3 SER 420 H 0.00 0.02 -0.13 -0.55 8.46 7.80 2k7fA3 SER 420 HA 0.00 0.18 0.40 -0.75 4.49 4.32 2k7fA3 SER 420 HB2 0.00 0.00 -0.02 -0.04 3.95 3.90 2k7fA3 SER 420 HB3 0.00 -0.06 -0.07 -0.04 3.93 3.77 2k7fA3 ILE 421 H 0.00 0.35 0.02 -0.55 8.25 8.07 2k7fA3 ILE 421 HA -0.01 0.11 0.58 -0.75 4.18 4.10 2k7fA3 ILE 421 HB -0.01 -0.14 -0.29 -0.04 1.89 1.41 2k7fA3 ILE 421 HG12 -0.02 -0.07 0.09 -0.04 1.49 1.45 2k7fA3 ILE 421 HG13 -0.01 0.17 0.12 -0.04 1.21 1.44 2k7fA3 ILE 421 HG23 -0.01 0.06 -0.28 -0.04 0.93 0.66 2k7fA3 ILE 421 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.75 2k7fA3 GLU 422 H -0.01 0.13 0.14 -0.55 8.60 8.32 2k7fA3 GLU 422 HA -0.00 0.28 0.90 -0.75 4.29 4.72 2k7fA3 GLU 422 HB2 -0.00 0.08 0.10 -0.04 2.09 2.23 2k7fA3 GLU 422 HB3 -0.00 -0.22 0.06 -0.04 1.99 1.78 2k7fA3 GLU 422 HG2 -0.00 0.12 0.06 -0.04 2.34 2.47 2k7fA3 GLU 422 HG3 -0.00 0.10 0.04 -0.04 2.34 2.44 2k7fA3 ARG 423 H 0.00 0.27 0.17 -0.55 8.46 8.34 2k7fA3 ARG 423 HA 0.00 0.12 0.36 -0.75 4.34 4.07 2k7fA3 ARG 423 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 2k7fA3 ARG 423 HB3 0.01 0.07 0.02 -0.04 1.80 1.86 2k7fA3 ARG 423 HG2 0.00 -0.00 0.08 -0.04 1.67 1.71 2k7fA3 ARG 423 HG3 0.01 0.07 0.05 -0.04 1.67 1.75 2k7fA3 ARG 423 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2k7fA3 ARG 423 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 2k7fA3 ASP 424 H 0.00 0.08 -0.17 -0.55 8.40 7.76 2k7fA3 ASP 424 HA 0.00 0.16 0.45 -0.75 4.63 4.49 2k7fA3 ASP 424 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 2k7fA3 ASP 424 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 2k7fA3 GLU 425 H -0.00 0.05 -0.31 -0.55 8.60 7.78 2k7fA3 GLU 425 HA -0.01 0.15 0.38 -0.75 4.29 4.07 2k7fA3 GLU 425 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2k7fA3 GLU 425 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 2k7fA3 GLU 425 HG2 -0.00 -0.12 0.04 -0.04 2.34 2.22 2k7fA3 GLU 425 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 2k7fA3 ALA 426 H -0.01 0.40 -0.24 -0.55 8.40 8.00 2k7fA3 ALA 426 HA -0.05 0.06 0.51 -0.75 4.34 4.12 2k7fA3 ALA 426 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2k7fA3 LYS 427 H -0.01 0.39 -0.15 -0.55 8.42 8.10 2k7fA3 LYS 427 HA -0.00 0.07 0.39 -0.75 4.32 4.02 2k7fA3 LYS 427 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 2k7fA3 LYS 427 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 2k7fA3 LYS 427 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2k7fA3 LYS 427 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2k7fA3 LYS 427 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2k7fA3 LYS 427 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2k7fA3 LYS 427 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2k7fA3 LYS 427 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2k7fA3 SER 428 H -0.01 0.52 -0.17 -0.55 8.46 8.25 2k7fA3 SER 428 HA 0.01 0.04 0.34 -0.75 4.49 4.12 2k7fA3 SER 428 HB2 0.00 0.20 0.17 -0.04 3.95 4.28 2k7fA3 SER 428 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2k7fA3 LEU 429 H -0.03 0.27 -0.50 -0.55 8.37 7.57 2k7fA3 LEU 429 HA 0.01 0.06 0.42 -0.75 4.35 4.09 2k7fA3 LEU 429 HB2 -0.08 0.16 0.24 -0.04 1.64 1.91 2k7fA3 LEU 429 HB3 -0.18 0.04 0.08 -0.04 1.64 1.54 2k7fA3 LEU 429 HG -0.10 -0.03 0.12 -0.04 1.64 1.59 2k7fA3 LEU 429 HD13 -0.16 -0.03 0.06 -0.04 0.93 0.76 2k7fA3 LEU 429 HD23 -0.54 0.02 -0.02 -0.04 0.89 0.31 2k7fA3 ILE 430 H -0.08 0.49 -0.06 -0.55 8.25 8.05 2k7fA3 ILE 430 HA -0.17 0.02 0.32 -0.75 4.18 3.59 2k7fA3 ILE 430 HB -0.02 0.02 0.08 -0.04 1.89 1.93 2k7fA3 ILE 430 HG12 -0.30 -0.04 -0.04 -0.04 1.49 1.08 2k7fA3 ILE 430 HG13 -0.14 0.15 0.10 -0.04 1.21 1.28 2k7fA3 ILE 430 HG23 0.01 0.05 -0.31 -0.04 0.93 0.64 2k7fA3 ILE 430 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 2k7fA3 GLU 431 H 0.01 0.72 -0.02 -0.55 8.60 8.76 2k7fA3 GLU 431 HA 0.03 0.27 0.39 -0.75 4.29 4.23 2k7fA3 GLU 431 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2k7fA3 GLU 431 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 2k7fA3 GLU 431 HG2 0.02 0.01 0.07 -0.04 2.34 2.41 2k7fA3 GLU 431 HG3 0.02 0.06 0.11 -0.04 2.34 2.48 2k7fA3 ARG 432 H 0.06 0.47 -0.24 -0.55 8.46 8.19 2k7fA3 ARG 432 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 2k7fA3 ARG 432 HB2 0.05 -0.04 0.17 -0.04 1.90 2.04 2k7fA3 ARG 432 HB3 0.17 0.12 0.19 -0.04 1.80 2.24 2k7fA3 ARG 432 HG2 -0.08 0.01 -0.11 -0.04 1.67 1.45 2k7fA3 ARG 432 HG3 -0.01 -0.07 0.08 -0.04 1.67 1.63 2k7fA3 ARG 432 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 2k7fA3 ARG 432 HD3 0.12 -0.00 -0.00 -0.04 3.22 3.29 2k7fA3 TYR 433 H 0.22 0.37 -0.38 -0.55 8.29 7.94 2k7fA3 TYR 433 HA -0.04 0.13 0.77 -0.75 4.56 4.67 2k7fA3 TYR 433 HB2 -0.11 0.12 0.18 -0.04 3.06 3.21 2k7fA3 TYR 433 HB3 -0.08 -0.30 0.23 -0.04 2.98 2.79 2k7fA3 TYR 433 HD2 -0.06 -0.01 0.01 -0.04 7.15 7.05 2k7fA3 TYR 433 HE2 -0.05 -0.04 -0.26 -0.04 6.85 6.46 2k7fA3 GLY 434 H 0.03 0.32 -0.80 -0.55 8.43 7.44 2k7fA3 GLY 434 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 2k7fA3 GLY 434 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 2k7fA3 GLY 435 H 0.06 0.51 -0.35 -0.55 8.43 8.10 2k7fA3 GLY 435 HA2 0.09 0.22 0.83 -0.51 4.01 4.63 2k7fA3 GLY 435 HA3 0.08 -0.04 0.16 -0.51 4.01 3.70 2k7fA3 LYS 436 H 0.10 0.34 0.29 -0.55 8.42 8.59 2k7fA3 LYS 436 HA 0.05 0.17 0.85 -0.75 4.32 4.64 2k7fA3 LYS 436 HB2 0.05 0.08 0.00 -0.04 1.87 1.96 2k7fA3 LYS 436 HB3 0.05 -0.06 0.02 -0.04 1.79 1.77 2k7fA3 LYS 436 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 2k7fA3 LYS 436 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2k7fA3 LYS 436 HD2 0.04 -0.06 -0.53 -0.04 1.69 1.10 2k7fA3 LYS 436 HD3 0.03 0.06 -0.17 -0.04 1.68 1.56 2k7fA3 LYS 436 HE2 0.03 0.04 -0.10 -0.04 2.99 2.92 2k7fA3 LYS 436 HE3 0.03 -0.08 -0.18 -0.04 2.99 2.72 2k7fA3 VAL 437 H 0.04 0.22 0.17 -0.55 8.24 8.12 2k7fA3 VAL 437 HA 0.08 0.36 1.02 -0.75 4.13 4.84 2k7fA3 VAL 437 HB 0.07 0.09 0.00 -0.04 2.12 2.24 2k7fA3 VAL 437 HG13 0.03 -0.02 0.07 -0.04 0.97 1.01 2k7fA3 VAL 437 HG23 0.04 -0.04 -0.10 -0.04 0.95 0.81 2k7fA3 THR 438 H 0.04 0.26 0.14 -0.55 8.28 8.17 2k7fA3 THR 438 HA 0.02 0.21 0.93 -0.75 4.39 4.80 2k7fA3 THR 438 HB 0.02 0.07 -0.10 -0.04 4.32 4.27 2k7fA3 THR 438 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 2k7fA3 GLY 439 H 0.01 0.21 0.08 -0.55 8.43 8.19 2k7fA3 GLY 439 HA2 0.02 0.15 0.57 -0.51 4.01 4.24 2k7fA3 GLY 439 HA3 0.01 0.03 0.39 -0.51 4.01 3.94 2k7fA3 ASN 440 H 0.01 0.25 -0.99 -0.55 8.53 7.26 2k7fA3 ASN 440 HA 0.01 -0.03 0.36 -0.75 4.76 4.34 2k7fA3 ASN 440 HB2 0.01 0.18 -0.18 -0.04 2.88 2.85 2k7fA3 ASN 440 HB3 0.00 -0.02 -0.13 -0.04 2.79 2.60 2k7fA3 ASN 440 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 2k7fA3 ASN 440 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2k7fA3 VAL 441 H 0.00 0.08 0.04 -0.55 8.24 7.81 2k7fA3 VAL 441 HA -0.00 -0.00 0.35 -0.75 4.13 3.72 2k7fA3 VAL 441 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 2k7fA3 VAL 441 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 2k7fA3 VAL 441 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 2k7fA3 SER 442 H -0.01 0.09 0.16 -0.55 8.46 8.16 2k7fA3 SER 442 HA -0.01 0.27 0.87 -0.75 4.49 4.87 2k7fA3 SER 442 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2k7fA3 SER 442 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2k7fA3 LYS 443 H -0.01 0.19 0.13 -0.55 8.42 8.18 2k7fA3 LYS 443 HA -0.02 0.15 0.43 -0.75 4.32 4.13 2k7fA3 LYS 443 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 2k7fA3 LYS 443 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2k7fA3 LYS 443 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 2k7fA3 LYS 443 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 2k7fA3 LYS 443 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2k7fA3 LYS 443 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2k7fA3 LYS 443 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 2k7fA3 LYS 443 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2k7fA3 LYS 444 H -0.01 0.02 -0.21 -0.55 8.42 7.67 2k7fA3 LYS 444 HA -0.01 0.28 0.74 -0.75 4.32 4.57 2k7fA3 LYS 444 HB2 0.00 -0.06 0.05 -0.04 1.87 1.83 2k7fA3 LYS 444 HB3 0.01 0.09 0.19 -0.04 1.79 2.03 2k7fA3 LYS 444 HG2 -0.00 -0.10 -0.08 -0.04 1.46 1.23 2k7fA3 LYS 444 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 2k7fA3 LYS 444 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 2k7fA3 LYS 444 HD3 -0.01 0.10 -0.16 -0.04 1.68 1.57 2k7fA3 LYS 444 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 2k7fA3 LYS 444 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2k7fA3 THR 445 H -0.03 0.27 -0.61 -0.55 8.28 7.37 2k7fA3 THR 445 HA -0.04 0.15 0.64 -0.75 4.39 4.38 2k7fA3 THR 445 HB -0.05 0.06 0.08 -0.04 4.32 4.37 2k7fA3 THR 445 HG23 -0.07 -0.03 -0.14 -0.04 1.22 0.93 2k7fA3 ASN 446 H -0.07 0.13 -0.10 -0.55 8.53 7.94 2k7fA3 ASN 446 HA -0.13 0.06 0.32 -0.75 4.76 4.25 2k7fA3 ASN 446 HB2 -0.04 -0.01 -0.23 -0.04 2.88 2.57 2k7fA3 ASN 446 HB3 0.01 0.29 0.12 -0.04 2.79 3.17 2k7fA3 ASN 446 HD21 0.16 0.05 -0.04 -0.04 7.03 7.15 2k7fA3 ASN 446 HD22 0.13 -0.03 -0.03 -0.04 7.74 7.76 2k7fA3 TYR 447 H -0.14 0.62 -0.70 -0.55 8.29 7.52 2k7fA3 TYR 447 HA -0.15 0.24 0.99 -0.75 4.56 4.88 2k7fA3 TYR 447 HB2 -0.87 0.10 0.10 -0.04 3.06 2.35 2k7fA3 TYR 447 HB3 -0.41 -0.09 -0.10 -0.04 2.98 2.35 2k7fA3 TYR 447 HD2 -0.12 -0.01 -0.13 -0.04 7.15 6.85 2k7fA3 TYR 447 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2k7fA3 LEU 448 H -0.06 0.74 0.12 -0.55 8.37 8.63 2k7fA3 LEU 448 HA -0.02 0.14 0.90 -0.75 4.35 4.62 2k7fA3 LEU 448 HB2 -0.04 -0.04 -0.13 -0.04 1.64 1.39 2k7fA3 LEU 448 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 2k7fA3 LEU 448 HG 0.01 -0.00 -0.42 -0.04 1.64 1.19 2k7fA3 LEU 448 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 2k7fA3 LEU 448 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 2k7fA3 VAL 449 H 0.06 0.75 0.31 -0.55 8.24 8.81 2k7fA3 VAL 449 HA 0.08 0.20 0.65 -0.75 4.13 4.31 2k7fA3 VAL 449 HB 0.10 -0.07 0.19 -0.04 2.12 2.29 2k7fA3 VAL 449 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.71 2k7fA3 VAL 449 HG23 0.27 0.02 -0.15 -0.04 0.95 1.05 2k7fA3 MET 450 H 0.04 0.90 0.32 -0.55 8.47 9.18 2k7fA3 MET 450 HA 0.02 0.26 0.73 -0.75 4.52 4.78 2k7fA3 MET 450 HB2 0.01 -0.02 -0.32 -0.04 2.15 1.78 2k7fA3 MET 450 HB3 0.01 0.05 -0.02 -0.04 2.03 2.03 2k7fA3 MET 450 HG2 0.01 0.02 -0.56 -0.04 2.63 2.05 2k7fA3 MET 450 HG3 0.01 -0.12 -0.24 -0.04 2.56 2.17 2k7fA3 MET 450 HE3 -0.00 -0.00 -0.12 -0.04 2.10 1.93 2k7fA3 GLY 451 H 0.02 0.19 -0.11 -0.55 8.43 7.98 2k7fA3 GLY 451 HA2 0.02 0.05 0.73 -0.51 4.01 4.30 2k7fA3 GLY 451 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 2k7fA3 ARG 452 H 0.01 0.66 0.30 -0.55 8.46 8.88 2k7fA3 ARG 452 HA 0.01 0.18 0.96 -0.75 4.34 4.73 2k7fA3 ARG 452 HB2 0.01 0.03 0.22 -0.04 1.90 2.11 2k7fA3 ARG 452 HB3 0.00 0.04 0.06 -0.04 1.80 1.87 2k7fA3 ARG 452 HG2 0.01 -0.13 -0.40 -0.04 1.67 1.12 2k7fA3 ARG 452 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 2k7fA3 ARG 452 HD2 0.01 0.10 0.09 -0.04 3.22 3.37 2k7fA3 ARG 452 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2k7fA3 ASP 453 H 0.00 0.28 0.04 -0.55 8.40 8.18 2k7fA3 ASP 453 HA 0.00 0.17 0.96 -0.75 4.63 5.01 2k7fA3 ASP 453 HB2 0.01 0.04 -0.25 -0.04 2.71 2.47 2k7fA3 ASP 453 HB3 0.00 0.10 -0.13 -0.04 2.70 2.63 2k7fA3 SER 454 H -0.00 -0.01 0.20 -0.55 8.46 8.10 2k7fA3 SER 454 HA -0.00 0.28 0.86 -0.75 4.49 4.87 2k7fA3 SER 454 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.95 2k7fA3 SER 454 HB3 -0.01 0.02 0.10 -0.04 3.93 4.01 2k7fA3 GLY 455 H -0.00 -0.06 0.11 -0.55 8.43 7.93 2k7fA3 GLY 455 HA2 -0.00 0.20 0.64 -0.51 4.01 4.33 2k7fA3 GLY 455 HA3 -0.00 0.05 0.42 -0.51 4.01 3.97 2k7fA3 GLN 456 H -0.00 0.53 0.15 -0.55 8.47 8.61 2k7fA3 GLN 456 HA -0.00 0.07 0.31 -0.75 4.36 3.99 2k7fA3 GLN 456 HB2 -0.00 0.11 0.07 -0.04 2.15 2.29 2k7fA3 GLN 456 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 2k7fA3 GLN 456 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.30 2k7fA3 GLN 456 HG3 -0.00 0.05 0.00 -0.04 2.39 2.40 2k7fA3 GLN 456 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2k7fA3 GLN 456 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2k7fA3 SER 457 H -0.00 0.09 -0.32 -0.55 8.46 7.68 2k7fA3 SER 457 HA -0.00 0.13 0.34 -0.75 4.49 4.20 2k7fA3 SER 457 HB2 -0.00 0.06 -0.07 -0.04 3.95 3.90 2k7fA3 SER 457 HB3 -0.00 0.08 0.07 -0.04 3.93 4.04 2k7fA3 LYS 458 H -0.00 0.27 -0.32 -0.55 8.42 7.81 2k7fA3 LYS 458 HA -0.00 0.15 0.58 -0.75 4.32 4.29 2k7fA3 LYS 458 HB2 -0.00 0.04 -0.08 -0.04 1.87 1.78 2k7fA3 LYS 458 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2k7fA3 LYS 458 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2k7fA3 LYS 458 HG3 -0.00 0.16 0.14 -0.04 1.46 1.72 2k7fA3 LYS 458 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2k7fA3 LYS 458 HD3 0.00 0.04 -0.00 -0.04 1.68 1.67 2k7fA3 LYS 458 HE2 0.00 0.08 0.06 -0.04 2.99 3.09 2k7fA3 LYS 458 HE3 0.00 -0.07 0.12 -0.04 2.99 3.00 2k7fA3 SER 459 H -0.00 0.23 -0.13 -0.55 8.46 8.01 2k7fA3 SER 459 HA -0.01 0.05 0.35 -0.75 4.49 4.12 2k7fA3 SER 459 HB2 -0.01 0.10 -0.00 -0.04 3.95 4.00 2k7fA3 SER 459 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 2k7fA3 ASP 460 H -0.01 0.47 -0.36 -0.55 8.40 7.95 2k7fA3 ASP 460 HA -0.01 0.06 0.36 -0.75 4.63 4.28 2k7fA3 ASP 460 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 2k7fA3 ASP 460 HB3 -0.01 0.10 0.05 -0.04 2.70 2.80 2k7fA3 LYS 461 H -0.01 0.27 -0.27 -0.55 8.42 7.86 2k7fA3 LYS 461 HA -0.01 0.06 0.41 -0.75 4.32 4.02 2k7fA3 LYS 461 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 2k7fA3 LYS 461 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2k7fA3 LYS 461 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 2k7fA3 LYS 461 HG3 -0.01 0.29 0.24 -0.04 1.46 1.95 2k7fA3 LYS 461 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2k7fA3 LYS 461 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2k7fA3 LYS 461 HE2 -0.00 0.07 -0.15 -0.04 2.99 2.87 2k7fA3 LYS 461 HE3 -0.00 -0.08 0.09 -0.04 2.99 2.95 2k7fA3 ALA 462 H -0.02 0.46 -0.17 -0.55 8.40 8.13 2k7fA3 ALA 462 HA -0.03 0.04 0.35 -0.75 4.34 3.94 2k7fA3 ALA 462 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2k7fA3 ALA 463 H -0.02 0.57 -0.22 -0.55 8.40 8.19 2k7fA3 ALA 463 HA -0.03 0.06 0.39 -0.75 4.34 4.01 2k7fA3 ALA 463 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 2k7fA3 ALA 464 H -0.02 0.43 -0.27 -0.55 8.40 8.00 2k7fA3 ALA 464 HA -0.02 0.04 0.42 -0.75 4.34 4.02 2k7fA3 ALA 464 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2k7fA3 LEU 465 H -0.02 0.28 -0.30 -0.55 8.37 7.78 2k7fA3 LEU 465 HA -0.02 0.05 0.48 -0.75 4.35 4.11 2k7fA3 LEU 465 HB2 -0.04 0.02 0.08 -0.04 1.64 1.66 2k7fA3 LEU 465 HB3 -0.03 -0.00 0.10 -0.04 1.64 1.67 2k7fA3 LEU 465 HG -0.02 0.24 0.06 -0.04 1.64 1.88 2k7fA3 LEU 465 HD13 -0.02 -0.04 -0.23 -0.04 0.93 0.59 2k7fA3 LEU 465 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2k7fA3 GLY 466 H -0.04 0.22 -0.45 -0.55 8.43 7.62 2k7fA3 GLY 466 HA2 -0.04 0.06 0.26 -0.51 4.01 3.77 2k7fA3 GLY 466 HA3 -0.05 0.09 0.63 -0.51 4.01 4.17 2k7fA3 THR 467 H -0.06 0.53 0.04 -0.55 8.28 8.24 2k7fA3 THR 467 HA -0.13 0.14 0.50 -0.75 4.39 4.14 2k7fA3 THR 467 HB -0.06 -0.11 -0.05 -0.04 4.32 4.06 2k7fA3 THR 467 HG23 -0.10 -0.03 -0.42 -0.04 1.22 0.63 2k7fA3 LYS 468 H -0.24 0.41 0.26 -0.55 8.42 8.29 2k7fA3 LYS 468 HA -0.09 0.07 0.60 -0.75 4.32 4.14 2k7fA3 LYS 468 HB2 -0.12 -0.00 0.02 -0.04 1.87 1.72 2k7fA3 LYS 468 HB3 -0.18 0.06 0.11 -0.04 1.79 1.74 2k7fA3 LYS 468 HG2 -0.56 0.12 0.35 -0.04 1.46 1.32 2k7fA3 LYS 468 HG3 -0.45 -0.08 -0.04 -0.04 1.46 0.85 2k7fA3 LYS 468 HD2 -1.23 -0.03 0.02 -0.04 1.69 0.41 2k7fA3 LYS 468 HD3 -0.32 -0.04 0.04 -0.04 1.68 1.31 2k7fA3 LYS 468 HE2 -0.23 0.02 0.14 -0.04 2.99 2.88 2k7fA3 LYS 468 HE3 -0.41 0.26 0.26 -0.04 2.99 3.07 2k7fA3 ILE 469 H -0.04 0.14 0.18 -0.55 8.25 7.98 2k7fA3 ILE 469 HA -0.01 0.19 0.76 -0.75 4.18 4.36 2k7fA3 ILE 469 HB -0.00 -0.03 0.14 -0.04 1.89 1.95 2k7fA3 ILE 469 HG12 -0.02 0.02 0.11 -0.04 1.49 1.56 2k7fA3 ILE 469 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.16 2k7fA3 ILE 469 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 2k7fA3 ILE 469 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 2k7fA3 ILE 470 H 0.05 0.85 0.41 -0.55 8.25 9.01 2k7fA3 ILE 470 HA 0.06 0.17 0.92 -0.75 4.18 4.57 2k7fA3 ILE 470 HB 0.13 -0.20 -0.03 -0.04 1.89 1.74 2k7fA3 ILE 470 HG12 0.19 0.07 -0.30 -0.04 1.49 1.41 2k7fA3 ILE 470 HG13 0.14 -0.11 -0.31 -0.04 1.21 0.89 2k7fA3 ILE 470 HG23 0.23 0.05 -0.25 -0.04 0.93 0.92 2k7fA3 ILE 470 HD13 0.27 0.01 -0.31 -0.04 0.88 0.81 2k7fA3 ASP 471 H 0.05 0.06 0.13 -0.55 8.40 8.10 2k7fA3 ASP 471 HA 0.04 0.26 0.72 -0.75 4.63 4.89 2k7fA3 ASP 471 HB2 0.02 -0.26 0.23 -0.04 2.71 2.66 2k7fA3 ASP 471 HB3 0.02 0.28 0.04 -0.04 2.70 3.00 2k7fA3 GLU 472 H 0.02 0.16 0.14 -0.55 8.60 8.37 2k7fA3 GLU 472 HA 0.00 0.14 0.38 -0.75 4.29 4.05 2k7fA3 GLU 472 HB2 0.00 -0.13 0.23 -0.04 2.09 2.15 2k7fA3 GLU 472 HB3 -0.00 0.13 0.04 -0.04 1.99 2.11 2k7fA3 GLU 472 HG2 -0.02 0.09 0.01 -0.04 2.34 2.37 2k7fA3 GLU 472 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2k7fA3 ASP 473 H 0.01 0.09 -0.07 -0.55 8.40 7.88 2k7fA3 ASP 473 HA -0.01 0.14 0.36 -0.75 4.63 4.37 2k7fA3 ASP 473 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2k7fA3 ASP 473 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 2k7fA3 GLY 474 H 0.03 -0.09 -0.42 -0.55 8.43 7.40 2k7fA3 GLY 474 HA2 0.04 0.13 0.35 -0.51 4.01 4.02 2k7fA3 GLY 474 HA3 0.07 -0.05 0.28 -0.51 4.01 3.80 2k7fA3 LEU 475 H 0.03 0.51 -0.24 -0.55 8.37 8.13 2k7fA3 LEU 475 HA 0.08 0.11 0.40 -0.75 4.35 4.19 2k7fA3 LEU 475 HB2 0.08 -0.00 -0.02 -0.04 1.64 1.66 2k7fA3 LEU 475 HB3 -0.04 0.05 0.10 -0.04 1.64 1.72 2k7fA3 LEU 475 HG -0.37 0.04 -0.03 -0.04 1.64 1.24 2k7fA3 LEU 475 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2k7fA3 LEU 475 HD23 -0.25 -0.01 -0.24 -0.04 0.89 0.35 2k7fA3 LEU 476 H -0.05 0.44 -0.13 -0.55 8.37 8.10 2k7fA3 LEU 476 HA -0.14 0.04 0.43 -0.75 4.35 3.93 2k7fA3 LEU 476 HB2 -0.04 0.06 0.08 -0.04 1.64 1.69 2k7fA3 LEU 476 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.57 2k7fA3 LEU 476 HG -0.07 0.13 0.07 -0.04 1.64 1.73 2k7fA3 LEU 476 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2k7fA3 LEU 476 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 2k7fA3 ASN 477 H -0.03 0.39 -0.43 -0.55 8.53 7.92 2k7fA3 ASN 477 HA -0.01 0.01 0.33 -0.75 4.76 4.33 2k7fA3 ASN 477 HB2 0.01 0.07 0.11 -0.04 2.88 3.03 2k7fA3 ASN 477 HB3 0.01 0.14 0.07 -0.04 2.79 2.97 2k7fA3 ASN 477 HD21 0.04 0.02 -0.04 -0.04 7.03 7.02 2k7fA3 ASN 477 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 2k7fA3 LEU 478 H -0.06 0.34 -0.34 -0.55 8.37 7.76 2k7fA3 LEU 478 HA -0.03 0.08 0.41 -0.75 4.35 4.06 2k7fA3 LEU 478 HB2 -0.11 0.12 0.10 -0.04 1.64 1.71 2k7fA3 LEU 478 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 2k7fA3 LEU 478 HG -0.25 0.05 -0.02 -0.04 1.64 1.38 2k7fA3 LEU 478 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2k7fA3 LEU 478 HD23 -0.27 -0.01 0.04 -0.04 0.89 0.61 2k7fA3 ILE 479 H -0.11 0.25 -0.17 -0.55 8.25 7.67 2k7fA3 ILE 479 HA 0.00 0.06 0.39 -0.75 4.18 3.88 2k7fA3 ILE 479 HB -0.14 0.09 0.11 -0.04 1.89 1.91 2k7fA3 ILE 479 HG12 -0.27 0.03 -0.03 -0.04 1.49 1.17 2k7fA3 ILE 479 HG13 -0.26 0.07 0.06 -0.04 1.21 1.04 2k7fA3 ILE 479 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2k7fA3 ILE 479 HD13 -0.69 -0.01 -0.05 -0.04 0.88 0.09 2k7fA3 ARG 480 H -0.04 0.52 -0.34 -0.55 8.46 8.04 2k7fA3 ARG 480 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2k7fA3 ARG 480 HB2 -0.02 -0.09 0.00 -0.04 1.90 1.75 2k7fA3 ARG 480 HB3 -0.02 0.06 0.12 -0.04 1.80 1.92 2k7fA3 ARG 480 HG2 -0.00 0.09 -0.43 -0.04 1.67 1.30 2k7fA3 ARG 480 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 2k7fA3 ARG 480 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2k7fA3 ARG 480 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 2k7fA3 ASN 481 H -0.01 0.32 -0.38 -0.55 8.53 7.92 2k7fA3 ASN 481 HA 0.01 0.04 0.50 -0.75 4.76 4.55 2k7fA3 ASN 481 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2k7fA3 ASN 481 HB3 0.01 0.11 0.17 -0.04 2.79 3.04 2k7fA3 ASN 481 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 2k7fA3 ASN 481 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.64 2k7fA3 LEU 482 H 0.01 0.30 -0.09 -0.55 8.37 8.04 2k7fA3 LEU 482 HA 0.02 0.08 0.54 -0.75 4.35 4.23 2k7fA3 LEU 482 HB2 0.03 0.01 0.20 -0.04 1.64 1.84 2k7fA3 LEU 482 HB3 0.03 0.00 0.03 -0.04 1.64 1.66 2k7fA3 LEU 482 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 2k7fA3 LEU 482 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2k7fA3 LEU 482 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 2k7fA3 GLU 483 H 0.03 0.40 -0.03 -0.55 8.60 8.45 2k7fA3 GLU 483 HA 0.03 0.02 0.18 -0.75 4.29 3.77 2k7fA3 GLU 483 HB2 0.01 0.24 0.02 -0.04 2.09 2.31 2k7fA3 GLU 483 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 2k7fA3 GLU 483 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.17 2k7fA3 GLU 483 HG3 0.01 0.15 -0.56 -0.04 2.34 1.90