============================================================================= 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 9.132 -1.818 12.390 -99.200 -91.000 TYR 8 0.840 14.610 2.175 9.336 -99.200 -91.000 TYR 11 0.840 16.137 6.923 3.555 -99.200 -91.000 PHE 38 1.000 -14.182 0.203 -3.430 -99.200 -91.000 TYR 59 0.840 -19.446 6.005 2.066 -99.200 -91.000 TYR 73 0.840 -12.965 0.277 -9.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7fA1 LYS 375 HA 0.04 -0.03 0.16 -0.75 4.32 3.74 2k7fA1 LYS 375 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 2k7fA1 LYS 375 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 2k7fA1 LYS 375 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2k7fA1 LYS 375 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 2k7fA1 LYS 375 HD2 0.02 0.01 0.05 -0.04 1.69 1.72 2k7fA1 LYS 375 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2k7fA1 LYS 375 HE2 0.01 -0.02 0.04 -0.04 2.99 2.99 2k7fA1 LYS 375 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2k7fA1 ARG 376 H 0.06 0.24 0.12 -0.55 8.46 8.32 2k7fA1 ARG 376 HA 0.20 0.08 0.77 -0.75 4.34 4.63 2k7fA1 ARG 376 HB2 0.05 0.02 0.13 -0.04 1.90 2.07 2k7fA1 ARG 376 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 2k7fA1 ARG 376 HG2 0.13 -0.01 0.03 -0.04 1.67 1.77 2k7fA1 ARG 376 HG3 0.07 -0.00 -0.04 -0.04 1.67 1.66 2k7fA1 ARG 376 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 2k7fA1 ARG 376 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 2k7fA1 THR 377 H 0.18 0.21 0.28 -0.55 8.28 8.40 2k7fA1 THR 377 HA 0.03 0.16 0.49 -0.75 4.39 4.31 2k7fA1 THR 377 HB 0.11 0.23 -0.31 -0.04 4.32 4.30 2k7fA1 THR 377 HG23 0.26 -0.01 -0.21 -0.04 1.22 1.22 2k7fA1 ASN 378 H 0.02 0.25 0.10 -0.55 8.53 8.35 2k7fA1 ASN 378 HA -0.20 0.14 0.63 -0.75 4.76 4.58 2k7fA1 ASN 378 HB2 -0.02 -0.04 0.24 -0.04 2.88 3.03 2k7fA1 ASN 378 HB3 -0.04 0.08 0.13 -0.04 2.79 2.91 2k7fA1 ASN 378 HD21 0.00 0.01 0.08 -0.04 7.03 7.08 2k7fA1 ASN 378 HD22 0.03 0.07 0.06 -0.04 7.74 7.86 2k7fA1 TYR 379 H -0.41 0.60 -0.34 -0.55 8.29 7.59 2k7fA1 TYR 379 HA -0.10 0.11 0.39 -0.75 4.56 4.20 2k7fA1 TYR 379 HB2 -0.23 0.02 0.06 -0.04 3.06 2.87 2k7fA1 TYR 379 HB3 0.06 0.06 0.03 -0.04 2.98 3.09 2k7fA1 TYR 379 HD2 -0.06 -0.03 -0.11 -0.04 7.15 6.92 2k7fA1 TYR 379 HE2 -0.02 -0.02 0.07 -0.04 6.85 6.84 2k7fA1 GLN 380 H -0.39 0.13 -0.26 -0.55 8.47 7.41 2k7fA1 GLN 380 HA -0.07 0.09 0.42 -0.75 4.36 4.05 2k7fA1 GLN 380 HB2 -0.23 0.01 0.10 -0.04 2.15 1.98 2k7fA1 GLN 380 HB3 -0.13 0.05 -0.03 -0.04 2.02 1.87 2k7fA1 GLN 380 HG2 -0.06 0.03 0.02 -0.04 2.40 2.35 2k7fA1 GLN 380 HG3 -0.05 0.02 0.07 -0.04 2.39 2.40 2k7fA1 GLN 380 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2k7fA1 GLN 380 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2k7fA1 ALA 381 H -0.10 0.28 -0.52 -0.55 8.40 7.51 2k7fA1 ALA 381 HA -0.01 0.12 0.44 -0.75 4.34 4.14 2k7fA1 ALA 381 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2k7fA1 TYR 382 H -0.08 0.22 -0.06 -0.55 8.29 7.82 2k7fA1 TYR 382 HA 0.11 0.18 0.69 -0.75 4.56 4.79 2k7fA1 TYR 382 HB2 0.20 0.01 0.16 -0.04 3.06 3.38 2k7fA1 TYR 382 HB3 0.09 0.03 0.06 -0.04 2.98 3.12 2k7fA1 TYR 382 HD2 0.10 -0.03 -0.04 -0.04 7.15 7.14 2k7fA1 TYR 382 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.82 2k7fA1 ARG 383 H -0.20 0.20 -0.57 -0.55 8.46 7.34 2k7fA1 ARG 383 HA -0.11 0.05 0.42 -0.75 4.34 3.94 2k7fA1 ARG 383 HB2 -0.12 0.06 0.13 -0.04 1.90 1.93 2k7fA1 ARG 383 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 2k7fA1 ARG 383 HG2 -0.08 -0.05 0.04 -0.04 1.67 1.54 2k7fA1 ARG 383 HG3 -0.26 0.11 0.01 -0.04 1.67 1.49 2k7fA1 ARG 383 HD2 0.06 -0.01 -0.10 -0.04 3.22 3.13 2k7fA1 ARG 383 HD3 0.07 -0.06 -0.12 -0.04 3.22 3.07 2k7fA1 SER 384 H 0.03 0.26 -0.37 -0.55 8.46 7.83 2k7fA1 SER 384 HA 0.02 0.12 0.43 -0.75 4.49 4.31 2k7fA1 SER 384 HB2 0.08 -0.02 0.02 -0.04 3.95 4.00 2k7fA1 SER 384 HB3 0.04 0.11 0.07 -0.04 3.93 4.11 2k7fA1 TYR 385 H 0.22 0.15 -0.20 -0.55 8.29 7.91 2k7fA1 TYR 385 HA 0.03 0.14 0.57 -0.75 4.56 4.55 2k7fA1 TYR 385 HB2 0.04 0.01 0.08 -0.04 3.06 3.14 2k7fA1 TYR 385 HB3 0.07 -0.02 0.13 -0.04 2.98 3.12 2k7fA1 TYR 385 HD2 0.09 0.03 0.04 -0.04 7.15 7.26 2k7fA1 TYR 385 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2k7fA1 LEU 386 H -0.02 0.25 -0.17 -0.55 8.37 7.88 2k7fA1 LEU 386 HA -0.56 0.05 0.36 -0.75 4.35 3.44 2k7fA1 LEU 386 HB2 0.09 0.13 0.10 -0.04 1.64 1.92 2k7fA1 LEU 386 HB3 -0.06 -0.07 0.22 -0.04 1.64 1.69 2k7fA1 LEU 386 HG -0.06 0.03 -0.11 -0.04 1.64 1.45 2k7fA1 LEU 386 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2k7fA1 LEU 386 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2k7fA1 ASN 387 H -0.07 0.55 0.09 -0.55 8.53 8.56 2k7fA1 ASN 387 HA -0.06 0.22 0.82 -0.75 4.76 4.98 2k7fA1 ASN 387 HB2 -0.05 -0.06 -0.03 -0.04 2.88 2.70 2k7fA1 ASN 387 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 2k7fA1 ASN 387 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.88 2k7fA1 ASN 387 HD22 -0.02 0.14 0.05 -0.04 7.74 7.88 2k7fA1 ARG 388 H -0.04 0.13 -0.31 -0.55 8.46 7.69 2k7fA1 ARG 388 HA 0.01 0.42 0.43 -0.75 4.34 4.45 2k7fA1 ARG 388 HB2 -0.01 0.17 -0.19 -0.04 1.90 1.82 2k7fA1 ARG 388 HB3 0.00 -0.07 0.24 -0.04 1.80 1.93 2k7fA1 ARG 388 HG2 -0.01 0.10 -0.14 -0.04 1.67 1.58 2k7fA1 ARG 388 HG3 0.00 -0.06 -0.07 -0.04 1.67 1.50 2k7fA1 ARG 388 HD2 0.03 -0.07 0.01 -0.04 3.22 3.14 2k7fA1 ARG 388 HD3 0.02 -0.02 0.06 -0.04 3.22 3.24 2k7fA1 GLU 389 H -0.01 0.06 -0.09 -0.55 8.60 8.02 2k7fA1 GLU 389 HA -0.00 0.16 0.54 -0.75 4.29 4.24 2k7fA1 GLU 389 HB2 -0.01 -0.04 -0.09 -0.04 2.09 1.91 2k7fA1 GLU 389 HB3 -0.01 -0.09 0.02 -0.04 1.99 1.87 2k7fA1 GLU 389 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 2k7fA1 GLU 389 HG3 -0.02 0.02 -0.24 -0.04 2.34 2.06 2k7fA1 GLY 390 H -0.00 0.05 0.02 -0.55 8.43 7.95 2k7fA1 GLY 390 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.80 2k7fA1 GLY 390 HA3 0.00 0.22 0.78 -0.51 4.01 4.51 2k7fA1 PRO 391 HA -0.00 -0.05 0.42 -0.51 4.44 4.30 2k7fA1 PRO 391 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.32 2k7fA1 PRO 391 HB3 -0.01 -0.10 -0.25 -0.04 2.02 1.62 2k7fA1 PRO 391 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2k7fA1 PRO 391 HG3 -0.00 0.04 -0.05 -0.04 2.03 1.98 2k7fA1 PRO 391 HD2 -0.00 0.17 0.13 -0.04 3.68 3.93 2k7fA1 PRO 391 HD3 -0.00 0.05 0.18 -0.04 3.65 3.84 2k7fA1 LYS 392 H -0.00 0.14 0.23 -0.55 8.42 8.23 2k7fA1 LYS 392 HA -0.00 0.17 0.53 -0.75 4.32 4.27 2k7fA1 LYS 392 HB2 -0.00 -0.14 0.17 -0.04 1.87 1.86 2k7fA1 LYS 392 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2k7fA1 LYS 392 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2k7fA1 LYS 392 HG3 0.00 0.25 0.11 -0.04 1.46 1.78 2k7fA1 LYS 392 HD2 0.00 -0.06 0.05 -0.04 1.69 1.63 2k7fA1 LYS 392 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2k7fA1 LYS 392 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 2k7fA1 LYS 392 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2k7fA1 ALA 393 H -0.00 0.08 -0.01 -0.55 8.40 7.93 2k7fA1 ALA 393 HA -0.00 0.27 0.63 -0.75 4.34 4.48 2k7fA1 ALA 393 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 2k7fA1 LEU 394 H -0.00 0.53 -0.37 -0.55 8.37 7.98 2k7fA1 LEU 394 HA -0.01 0.01 0.73 -0.75 4.35 4.33 2k7fA1 LEU 394 HB2 -0.00 0.02 -0.22 -0.04 1.64 1.39 2k7fA1 LEU 394 HB3 -0.00 0.12 0.05 -0.04 1.64 1.76 2k7fA1 LEU 394 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 2k7fA1 LEU 394 HD13 -0.01 -0.07 -0.07 -0.04 0.93 0.74 2k7fA1 LEU 394 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2k7fA1 GLY 395 H -0.01 0.04 0.19 -0.55 8.43 8.11 2k7fA1 GLY 395 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2k7fA1 GLY 395 HA3 -0.00 0.24 0.73 -0.51 4.01 4.46 2k7fA1 SER 396 H -0.01 -0.10 -0.08 -0.55 8.46 7.74 2k7fA1 SER 396 HA -0.00 0.21 0.49 -0.75 4.49 4.43 2k7fA1 SER 396 HB2 -0.00 0.08 -0.41 -0.04 3.95 3.58 2k7fA1 SER 396 HB3 -0.00 -0.04 -0.11 -0.04 3.93 3.73 2k7fA1 LYS 397 H -0.01 -0.23 0.17 -0.55 8.42 7.80 2k7fA1 LYS 397 HA -0.01 0.23 0.79 -0.75 4.32 4.58 2k7fA1 LYS 397 HB2 -0.01 0.07 -0.00 -0.04 1.87 1.89 2k7fA1 LYS 397 HB3 -0.01 0.11 0.14 -0.04 1.79 1.99 2k7fA1 LYS 397 HG2 -0.02 -0.04 -0.32 -0.04 1.46 1.03 2k7fA1 LYS 397 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 2k7fA1 LYS 397 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.52 2k7fA1 LYS 397 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2k7fA1 LYS 397 HE2 -0.01 -0.14 0.05 -0.04 2.99 2.85 2k7fA1 LYS 397 HE3 -0.01 0.27 0.12 -0.04 2.99 3.34 2k7fA1 GLU 398 H -0.02 -0.20 0.22 -0.55 8.60 8.05 2k7fA1 GLU 398 HA -0.04 0.18 0.59 -0.75 4.29 4.27 2k7fA1 GLU 398 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.12 2k7fA1 GLU 398 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 2k7fA1 GLU 398 HG2 -0.02 0.10 -0.05 -0.04 2.34 2.33 2k7fA1 GLU 398 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 2k7fA1 ILE 399 H -0.06 0.03 0.10 -0.55 8.25 7.78 2k7fA1 ILE 399 HA -0.02 0.04 0.40 -0.75 4.18 3.84 2k7fA1 ILE 399 HB 0.00 0.14 0.23 -0.04 1.89 2.23 2k7fA1 ILE 399 HG12 -0.01 -0.25 -0.40 -0.04 1.49 0.78 2k7fA1 ILE 399 HG13 0.00 0.01 -0.08 -0.04 1.21 1.10 2k7fA1 ILE 399 HG23 0.04 0.03 -0.03 -0.04 0.93 0.94 2k7fA1 ILE 399 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 2k7fA1 PRO 400 HA 0.01 0.19 0.41 -0.51 4.44 4.54 2k7fA1 PRO 400 HB2 0.02 -0.07 0.07 -0.04 2.28 2.25 2k7fA1 PRO 400 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 2k7fA1 PRO 400 HG2 -0.05 0.05 -0.05 -0.04 2.03 1.93 2k7fA1 PRO 400 HG3 -0.15 0.03 0.03 -0.04 2.03 1.89 2k7fA1 PRO 400 HD2 -0.11 0.14 0.16 -0.04 3.68 3.83 2k7fA1 PRO 400 HD3 -0.11 -0.03 0.14 -0.04 3.65 3.61 2k7fA1 LYS 401 H 0.04 0.13 0.06 -0.55 8.42 8.09 2k7fA1 LYS 401 HA 0.06 0.26 0.80 -0.75 4.32 4.69 2k7fA1 LYS 401 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 2k7fA1 LYS 401 HB3 0.01 0.02 0.15 -0.04 1.79 1.94 2k7fA1 LYS 401 HG2 0.02 0.08 -0.13 -0.04 1.46 1.39 2k7fA1 LYS 401 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 2k7fA1 LYS 401 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2k7fA1 LYS 401 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2k7fA1 LYS 401 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2k7fA1 LYS 401 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k7fA1 GLY 402 H 0.17 -0.01 -0.37 -0.55 8.43 7.67 2k7fA1 GLY 402 HA2 0.07 0.07 0.47 -0.51 4.01 4.11 2k7fA1 GLY 402 HA3 0.15 0.01 0.28 -0.51 4.01 3.94 2k7fA1 ALA 403 H 0.06 0.47 0.09 -0.55 8.40 8.48 2k7fA1 ALA 403 HA -0.04 0.02 0.40 -0.75 4.34 3.97 2k7fA1 ALA 403 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2k7fA1 GLU 404 H -0.17 0.16 0.20 -0.55 8.60 8.25 2k7fA1 GLU 404 HA -0.99 0.11 0.33 -0.75 4.29 2.98 2k7fA1 GLU 404 HB2 -0.16 -0.03 0.03 -0.04 2.09 1.90 2k7fA1 GLU 404 HB3 -0.29 0.17 0.13 -0.04 1.99 1.95 2k7fA1 GLU 404 HG2 -0.19 -0.07 0.16 -0.04 2.34 2.21 2k7fA1 GLU 404 HG3 -0.15 -0.01 0.06 -0.04 2.34 2.20 2k7fA1 ASN 405 H -0.06 -0.01 -0.42 -0.55 8.53 7.49 2k7fA1 ASN 405 HA 0.01 0.19 0.52 -0.75 4.76 4.73 2k7fA1 ASN 405 HB2 0.01 0.09 0.09 -0.04 2.88 3.04 2k7fA1 ASN 405 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.75 2k7fA1 ASN 405 HD21 -0.03 -0.01 0.00 -0.04 7.03 6.95 2k7fA1 ASN 405 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 2k7fA1 CYS 406 H 0.10 0.46 -0.46 -0.55 8.50 8.06 2k7fA1 CYS 406 HA 0.08 0.02 0.31 -0.75 4.58 4.24 2k7fA1 CYS 406 HB2 0.18 0.12 0.13 -0.04 2.97 3.35 2k7fA1 CYS 406 HB3 0.26 -0.08 0.06 -0.04 2.97 3.17 2k7fA1 LEU 407 H 0.25 0.19 -0.09 -0.55 8.37 8.17 2k7fA1 LEU 407 HA 0.21 0.04 0.43 -0.75 4.35 4.28 2k7fA1 LEU 407 HB2 0.10 0.18 -0.02 -0.04 1.64 1.86 2k7fA1 LEU 407 HB3 0.10 -0.08 0.08 -0.04 1.64 1.69 2k7fA1 LEU 407 HG -0.23 0.01 -0.01 -0.04 1.64 1.36 2k7fA1 LEU 407 HD13 -0.58 -0.01 -0.08 -0.04 0.93 0.21 2k7fA1 LEU 407 HD23 -0.35 -0.01 -0.16 -0.04 0.89 0.34 2k7fA1 GLU 408 H 0.11 0.04 -0.83 -0.55 8.60 7.38 2k7fA1 GLU 408 HA 0.08 0.20 0.32 -0.75 4.29 4.13 2k7fA1 GLU 408 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 2k7fA1 GLU 408 HB3 0.04 0.10 0.25 -0.04 1.99 2.34 2k7fA1 GLU 408 HG2 0.03 0.00 -0.10 -0.04 2.34 2.24 2k7fA1 GLU 408 HG3 0.03 -0.01 0.08 -0.04 2.34 2.41 2k7fA1 GLY 409 H 0.08 0.33 0.24 -0.55 8.43 8.54 2k7fA1 GLY 409 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 2k7fA1 GLY 409 HA3 0.05 0.10 0.51 -0.51 4.01 4.16 2k7fA1 LEU 410 H 0.07 0.27 0.10 -0.55 8.37 8.27 2k7fA1 LEU 410 HA -0.01 0.21 0.97 -0.75 4.35 4.76 2k7fA1 LEU 410 HB2 -0.10 0.11 0.20 -0.04 1.64 1.81 2k7fA1 LEU 410 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2k7fA1 LEU 410 HG -0.26 -0.03 -0.24 -0.04 1.64 1.07 2k7fA1 LEU 410 HD13 -0.54 0.05 0.01 -0.04 0.93 0.41 2k7fA1 LEU 410 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 2k7fA1 ILE 411 H -0.08 0.42 0.34 -0.55 8.25 8.38 2k7fA1 ILE 411 HA 0.05 0.11 1.03 -0.75 4.18 4.61 2k7fA1 ILE 411 HB -0.03 -0.13 0.01 -0.04 1.89 1.70 2k7fA1 ILE 411 HG12 -0.01 0.21 -0.03 -0.04 1.49 1.62 2k7fA1 ILE 411 HG13 -0.00 -0.14 -0.14 -0.04 1.21 0.89 2k7fA1 ILE 411 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.67 2k7fA1 ILE 411 HD13 0.02 0.03 -0.20 -0.04 0.88 0.69 2k7fA1 PHE 412 H 0.18 0.62 0.31 -0.55 8.34 8.90 2k7fA1 PHE 412 HA 0.04 0.26 1.00 -0.75 4.62 5.18 2k7fA1 PHE 412 HB2 0.00 0.04 0.09 -0.04 3.15 3.24 2k7fA1 PHE 412 HB3 -0.00 -0.12 -0.07 -0.04 3.06 2.84 2k7fA1 PHE 412 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.18 2k7fA1 PHE 412 HE2 -0.12 0.00 -0.06 -0.04 7.38 7.17 2k7fA1 PHE 412 HZ -0.28 0.00 -0.05 -0.04 7.32 6.96 2k7fA1 VAL 413 H 0.08 0.47 0.25 -0.55 8.24 8.50 2k7fA1 VAL 413 HA 0.07 0.13 1.01 -0.75 4.13 4.59 2k7fA1 VAL 413 HB 0.03 -0.01 0.13 -0.04 2.12 2.22 2k7fA1 VAL 413 HG13 0.03 0.05 -0.25 -0.04 0.97 0.75 2k7fA1 VAL 413 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.71 2k7fA1 ILE 414 H 0.06 0.22 0.10 -0.55 8.25 8.08 2k7fA1 ILE 414 HA 0.06 0.26 1.06 -0.75 4.18 4.80 2k7fA1 ILE 414 HB 0.05 -0.00 -0.09 -0.04 1.89 1.80 2k7fA1 ILE 414 HG12 0.02 0.03 -0.53 -0.04 1.49 0.97 2k7fA1 ILE 414 HG13 0.02 0.04 -0.18 -0.04 1.21 1.05 2k7fA1 ILE 414 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.90 2k7fA1 ILE 414 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.61 2k7fA1 THR 415 H 0.03 0.91 0.29 -0.55 8.28 8.96 2k7fA1 THR 415 HA 0.01 0.18 0.96 -0.75 4.39 4.79 2k7fA1 THR 415 HB 0.01 0.04 -0.15 -0.04 4.32 4.18 2k7fA1 THR 415 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 2k7fA1 GLY 416 H 0.00 0.13 0.14 -0.55 8.43 8.16 2k7fA1 GLY 416 HA2 -0.00 0.03 0.38 -0.51 4.01 3.90 2k7fA1 GLY 416 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2k7fA1 VAL 417 H -0.00 0.21 0.21 -0.55 8.24 8.11 2k7fA1 VAL 417 HA 0.00 0.08 0.60 -0.75 4.13 4.06 2k7fA1 VAL 417 HB -0.00 0.03 -0.16 -0.04 2.12 1.94 2k7fA1 VAL 417 HG13 -0.01 0.07 0.01 -0.04 0.97 1.01 2k7fA1 VAL 417 HG23 -0.00 0.06 0.05 -0.04 0.95 1.02 2k7fA1 LEU 418 H -0.00 0.11 0.03 -0.55 8.37 7.96 2k7fA1 LEU 418 HA 0.00 0.18 0.88 -0.75 4.35 4.65 2k7fA1 LEU 418 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 2k7fA1 LEU 418 HB3 -0.00 -0.19 0.18 -0.04 1.64 1.59 2k7fA1 LEU 418 HG 0.00 0.00 -0.27 -0.04 1.64 1.33 2k7fA1 LEU 418 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.73 2k7fA1 LEU 418 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 2k7fA1 GLU 419 H -0.00 -0.01 0.13 -0.55 8.60 8.18 2k7fA1 GLU 419 HA -0.00 0.19 0.42 -0.75 4.29 4.15 2k7fA1 GLU 419 HB2 -0.01 -0.14 0.16 -0.04 2.09 2.07 2k7fA1 GLU 419 HB3 -0.00 0.12 0.04 -0.04 1.99 2.10 2k7fA1 GLU 419 HG2 -0.00 0.09 0.07 -0.04 2.34 2.46 2k7fA1 GLU 419 HG3 -0.00 0.09 0.10 -0.04 2.34 2.49 2k7fA1 SER 420 H -0.01 0.03 -0.17 -0.55 8.46 7.76 2k7fA1 SER 420 HA -0.00 0.17 0.39 -0.75 4.49 4.30 2k7fA1 SER 420 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2k7fA1 SER 420 HB3 -0.01 -0.09 -0.01 -0.04 3.93 3.79 2k7fA1 ILE 421 H -0.01 0.34 0.02 -0.55 8.25 8.06 2k7fA1 ILE 421 HA -0.01 0.10 0.56 -0.75 4.18 4.07 2k7fA1 ILE 421 HB -0.01 -0.14 -0.32 -0.04 1.89 1.37 2k7fA1 ILE 421 HG12 -0.02 -0.07 0.07 -0.04 1.49 1.43 2k7fA1 ILE 421 HG13 -0.02 0.17 0.14 -0.04 1.21 1.45 2k7fA1 ILE 421 HG23 -0.01 0.05 -0.27 -0.04 0.93 0.66 2k7fA1 ILE 421 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 2k7fA1 GLU 422 H -0.01 0.13 0.15 -0.55 8.60 8.33 2k7fA1 GLU 422 HA -0.00 0.29 0.93 -0.75 4.29 4.75 2k7fA1 GLU 422 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2k7fA1 GLU 422 HB3 -0.00 -0.21 0.05 -0.04 1.99 1.78 2k7fA1 GLU 422 HG2 -0.00 0.09 0.02 -0.04 2.34 2.40 2k7fA1 GLU 422 HG3 -0.00 0.10 0.05 -0.04 2.34 2.44 2k7fA1 ARG 423 H 0.00 0.26 0.19 -0.55 8.46 8.36 2k7fA1 ARG 423 HA 0.00 0.13 0.36 -0.75 4.34 4.08 2k7fA1 ARG 423 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 2k7fA1 ARG 423 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 2k7fA1 ARG 423 HG2 0.00 -0.05 0.12 -0.04 1.67 1.71 2k7fA1 ARG 423 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 2k7fA1 ARG 423 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2k7fA1 ARG 423 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.07 2k7fA1 ASP 424 H 0.00 0.07 -0.18 -0.55 8.40 7.74 2k7fA1 ASP 424 HA 0.00 0.16 0.42 -0.75 4.63 4.46 2k7fA1 ASP 424 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 2k7fA1 ASP 424 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 2k7fA1 GLU 425 H -0.01 0.03 -0.32 -0.55 8.60 7.75 2k7fA1 GLU 425 HA -0.01 0.17 0.39 -0.75 4.29 4.09 2k7fA1 GLU 425 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 2k7fA1 GLU 425 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 2k7fA1 GLU 425 HG2 -0.01 -0.14 0.08 -0.04 2.34 2.24 2k7fA1 GLU 425 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2k7fA1 ALA 426 H -0.01 0.40 -0.24 -0.55 8.40 8.00 2k7fA1 ALA 426 HA -0.05 0.07 0.52 -0.75 4.34 4.13 2k7fA1 ALA 426 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2k7fA1 LYS 427 H -0.01 0.45 -0.13 -0.55 8.42 8.18 2k7fA1 LYS 427 HA 0.01 0.06 0.38 -0.75 4.32 4.01 2k7fA1 LYS 427 HB2 0.01 0.18 0.23 -0.04 1.87 2.25 2k7fA1 LYS 427 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2k7fA1 LYS 427 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2k7fA1 LYS 427 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2k7fA1 LYS 427 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2k7fA1 LYS 427 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2k7fA1 LYS 427 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 2k7fA1 LYS 427 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2k7fA1 SER 428 H -0.00 0.52 -0.20 -0.55 8.46 8.23 2k7fA1 SER 428 HA 0.02 0.04 0.35 -0.75 4.49 4.14 2k7fA1 SER 428 HB2 0.00 0.24 0.18 -0.04 3.95 4.33 2k7fA1 SER 428 HB3 0.01 0.03 -0.03 -0.04 3.93 3.89 2k7fA1 LEU 429 H -0.02 0.21 -0.55 -0.55 8.37 7.47 2k7fA1 LEU 429 HA 0.05 0.08 0.49 -0.75 4.35 4.22 2k7fA1 LEU 429 HB2 -0.07 0.16 0.23 -0.04 1.64 1.92 2k7fA1 LEU 429 HB3 -0.15 0.04 0.11 -0.04 1.64 1.60 2k7fA1 LEU 429 HG -0.08 0.00 0.11 -0.04 1.64 1.62 2k7fA1 LEU 429 HD13 -0.16 -0.03 0.06 -0.04 0.93 0.76 2k7fA1 LEU 429 HD23 -0.56 0.01 -0.06 -0.04 0.89 0.24 2k7fA1 ILE 430 H -0.06 0.54 -0.00 -0.55 8.25 8.18 2k7fA1 ILE 430 HA -0.10 0.02 0.30 -0.75 4.18 3.64 2k7fA1 ILE 430 HB 0.01 0.01 0.05 -0.04 1.89 1.92 2k7fA1 ILE 430 HG12 -0.26 -0.04 -0.04 -0.04 1.49 1.12 2k7fA1 ILE 430 HG13 -0.12 0.17 0.10 -0.04 1.21 1.33 2k7fA1 ILE 430 HG23 0.08 0.05 -0.32 -0.04 0.93 0.71 2k7fA1 ILE 430 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.68 2k7fA1 GLU 431 H 0.03 0.63 -0.07 -0.55 8.60 8.64 2k7fA1 GLU 431 HA 0.05 0.28 0.38 -0.75 4.29 4.24 2k7fA1 GLU 431 HB2 0.03 0.04 0.11 -0.04 2.09 2.22 2k7fA1 GLU 431 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.91 2k7fA1 GLU 431 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 2k7fA1 GLU 431 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 2k7fA1 ARG 432 H 0.07 0.36 -0.27 -0.55 8.46 8.06 2k7fA1 ARG 432 HA 0.01 -0.00 0.44 -0.75 4.34 4.04 2k7fA1 ARG 432 HB2 0.03 -0.07 0.16 -0.04 1.90 1.99 2k7fA1 ARG 432 HB3 0.13 0.18 0.23 -0.04 1.80 2.30 2k7fA1 ARG 432 HG2 -0.15 0.03 -0.24 -0.04 1.67 1.27 2k7fA1 ARG 432 HG3 -0.05 -0.07 0.07 -0.04 1.67 1.58 2k7fA1 ARG 432 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2k7fA1 ARG 432 HD3 0.14 0.02 0.02 -0.04 3.22 3.37 2k7fA1 TYR 433 H 0.23 0.37 -0.38 -0.55 8.29 7.96 2k7fA1 TYR 433 HA -0.02 0.17 0.67 -0.75 4.56 4.63 2k7fA1 TYR 433 HB2 -0.07 0.12 0.15 -0.04 3.06 3.22 2k7fA1 TYR 433 HB3 -0.04 -0.32 0.19 -0.04 2.98 2.78 2k7fA1 TYR 433 HD2 -0.05 0.02 0.04 -0.04 7.15 7.12 2k7fA1 TYR 433 HE2 -0.04 -0.05 -0.22 -0.04 6.85 6.50 2k7fA1 GLY 434 H 0.05 0.32 -0.86 -0.55 8.43 7.39 2k7fA1 GLY 434 HA2 0.03 -0.00 0.27 -0.51 4.01 3.81 2k7fA1 GLY 434 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 2k7fA1 GLY 435 H 0.10 0.44 -0.43 -0.55 8.43 7.99 2k7fA1 GLY 435 HA2 0.12 0.22 0.81 -0.51 4.01 4.64 2k7fA1 GLY 435 HA3 0.16 -0.05 0.18 -0.51 4.01 3.79 2k7fA1 LYS 436 H 0.10 0.31 0.26 -0.55 8.42 8.54 2k7fA1 LYS 436 HA 0.06 0.18 0.87 -0.75 4.32 4.67 2k7fA1 LYS 436 HB2 0.04 0.09 -0.00 -0.04 1.87 1.96 2k7fA1 LYS 436 HB3 0.05 -0.06 0.02 -0.04 1.79 1.75 2k7fA1 LYS 436 HG2 0.03 -0.02 0.07 -0.04 1.46 1.50 2k7fA1 LYS 436 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 2k7fA1 LYS 436 HD2 0.03 -0.05 -0.43 -0.04 1.69 1.20 2k7fA1 LYS 436 HD3 0.02 0.02 -0.16 -0.04 1.68 1.52 2k7fA1 LYS 436 HE2 0.02 0.03 -0.11 -0.04 2.99 2.89 2k7fA1 LYS 436 HE3 0.02 -0.06 -0.14 -0.04 2.99 2.77 2k7fA1 VAL 437 H 0.05 0.22 0.16 -0.55 8.24 8.12 2k7fA1 VAL 437 HA 0.08 0.36 0.96 -0.75 4.13 4.77 2k7fA1 VAL 437 HB 0.08 0.09 -0.04 -0.04 2.12 2.20 2k7fA1 VAL 437 HG13 0.04 -0.02 0.05 -0.04 0.97 1.00 2k7fA1 VAL 437 HG23 0.04 -0.05 -0.06 -0.04 0.95 0.84 2k7fA1 THR 438 H 0.04 0.31 0.16 -0.55 8.28 8.25 2k7fA1 THR 438 HA 0.02 0.17 0.72 -0.75 4.39 4.55 2k7fA1 THR 438 HB 0.02 0.12 -0.13 -0.04 4.32 4.29 2k7fA1 THR 438 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2k7fA1 GLY 439 H 0.01 0.20 0.12 -0.55 8.43 8.22 2k7fA1 GLY 439 HA2 0.02 0.16 0.54 -0.51 4.01 4.22 2k7fA1 GLY 439 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2k7fA1 ASN 440 H 0.01 0.05 -0.47 -0.55 8.53 7.58 2k7fA1 ASN 440 HA 0.00 0.14 0.92 -0.75 4.76 5.08 2k7fA1 ASN 440 HB2 0.01 -0.08 -0.04 -0.04 2.88 2.72 2k7fA1 ASN 440 HB3 0.00 0.07 -0.03 -0.04 2.79 2.80 2k7fA1 ASN 440 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 2k7fA1 ASN 440 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 2k7fA1 VAL 441 H 0.00 0.11 -0.00 -0.55 8.24 7.80 2k7fA1 VAL 441 HA 0.00 0.01 0.32 -0.75 4.13 3.70 2k7fA1 VAL 441 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 2k7fA1 VAL 441 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 2k7fA1 VAL 441 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.81 2k7fA1 SER 442 H -0.01 0.08 0.14 -0.55 8.46 8.13 2k7fA1 SER 442 HA -0.01 0.27 0.86 -0.75 4.49 4.86 2k7fA1 SER 442 HB2 -0.01 -0.16 -0.04 -0.04 3.95 3.70 2k7fA1 SER 442 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2k7fA1 LYS 443 H -0.01 0.20 0.13 -0.55 8.42 8.19 2k7fA1 LYS 443 HA -0.02 0.16 0.44 -0.75 4.32 4.14 2k7fA1 LYS 443 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 2k7fA1 LYS 443 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2k7fA1 LYS 443 HG2 -0.02 0.06 0.13 -0.04 1.46 1.59 2k7fA1 LYS 443 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 2k7fA1 LYS 443 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2k7fA1 LYS 443 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2k7fA1 LYS 443 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 2k7fA1 LYS 443 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2k7fA1 LYS 444 H -0.02 -0.01 -0.28 -0.55 8.42 7.56 2k7fA1 LYS 444 HA -0.02 0.29 0.79 -0.75 4.32 4.62 2k7fA1 LYS 444 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 2k7fA1 LYS 444 HB3 -0.01 0.07 0.18 -0.04 1.79 1.99 2k7fA1 LYS 444 HG2 -0.01 -0.07 -0.18 -0.04 1.46 1.15 2k7fA1 LYS 444 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2k7fA1 LYS 444 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2k7fA1 LYS 444 HD3 -0.01 0.07 0.03 -0.04 1.68 1.72 2k7fA1 LYS 444 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2k7fA1 LYS 444 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2k7fA1 THR 445 H -0.03 0.25 -0.51 -0.55 8.28 7.43 2k7fA1 THR 445 HA -0.06 0.14 0.61 -0.75 4.39 4.33 2k7fA1 THR 445 HB -0.04 0.05 0.07 -0.04 4.32 4.35 2k7fA1 THR 445 HG23 -0.04 -0.03 -0.17 -0.04 1.22 0.94 2k7fA1 ASN 446 H -0.07 0.12 -0.12 -0.55 8.53 7.91 2k7fA1 ASN 446 HA -0.13 0.07 0.31 -0.75 4.76 4.26 2k7fA1 ASN 446 HB2 -0.05 -0.01 -0.25 -0.04 2.88 2.53 2k7fA1 ASN 446 HB3 -0.02 0.27 0.18 -0.04 2.79 3.18 2k7fA1 ASN 446 HD21 0.10 0.04 -0.04 -0.04 7.03 7.10 2k7fA1 ASN 446 HD22 0.13 -0.03 -0.03 -0.04 7.74 7.77 2k7fA1 TYR 447 H -0.09 0.58 -0.74 -0.55 8.29 7.49 2k7fA1 TYR 447 HA -0.07 0.25 0.99 -0.75 4.56 4.97 2k7fA1 TYR 447 HB2 -0.58 0.09 0.08 -0.04 3.06 2.61 2k7fA1 TYR 447 HB3 -0.07 -0.09 -0.10 -0.04 2.98 2.68 2k7fA1 TYR 447 HD2 -0.08 -0.02 -0.15 -0.04 7.15 6.85 2k7fA1 TYR 447 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 2k7fA1 LEU 448 H 0.00 0.84 0.18 -0.55 8.37 8.85 2k7fA1 LEU 448 HA 0.05 0.19 0.99 -0.75 4.35 4.84 2k7fA1 LEU 448 HB2 -0.01 -0.06 -0.11 -0.04 1.64 1.43 2k7fA1 LEU 448 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 2k7fA1 LEU 448 HG 0.02 -0.01 -0.43 -0.04 1.64 1.18 2k7fA1 LEU 448 HD13 0.02 0.05 -0.09 -0.04 0.93 0.87 2k7fA1 LEU 448 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 2k7fA1 VAL 449 H 0.10 0.79 0.31 -0.55 8.24 8.88 2k7fA1 VAL 449 HA 0.09 0.27 0.78 -0.75 4.13 4.51 2k7fA1 VAL 449 HB 0.07 -0.16 0.13 -0.04 2.12 2.12 2k7fA1 VAL 449 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.68 2k7fA1 VAL 449 HG23 0.19 0.04 -0.18 -0.04 0.95 0.95 2k7fA1 MET 450 H 0.04 0.68 0.28 -0.55 8.47 8.92 2k7fA1 MET 450 HA 0.02 0.19 0.82 -0.75 4.52 4.79 2k7fA1 MET 450 HB2 0.02 -0.02 -0.26 -0.04 2.15 1.84 2k7fA1 MET 450 HB3 0.02 0.05 0.02 -0.04 2.03 2.07 2k7fA1 MET 450 HG2 0.01 0.07 -0.42 -0.04 2.63 2.25 2k7fA1 MET 450 HG3 0.01 -0.11 -0.16 -0.04 2.56 2.25 2k7fA1 MET 450 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.95 2k7fA1 GLY 451 H 0.01 0.20 -0.02 -0.55 8.43 8.08 2k7fA1 GLY 451 HA2 0.01 0.16 0.97 -0.51 4.01 4.63 2k7fA1 GLY 451 HA3 0.01 0.01 0.52 -0.51 4.01 4.04 2k7fA1 ARG 452 H -0.00 0.87 0.35 -0.55 8.46 9.13 2k7fA1 ARG 452 HA -0.00 0.23 0.98 -0.75 4.34 4.79 2k7fA1 ARG 452 HB2 -0.01 -0.01 0.19 -0.04 1.90 2.04 2k7fA1 ARG 452 HB3 -0.01 0.05 0.13 -0.04 1.80 1.93 2k7fA1 ARG 452 HG2 -0.00 -0.08 -0.20 -0.04 1.67 1.34 2k7fA1 ARG 452 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.68 2k7fA1 ARG 452 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2k7fA1 ARG 452 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2k7fA1 ASP 453 H -0.00 0.42 0.03 -0.55 8.40 8.30 2k7fA1 ASP 453 HA -0.01 0.17 0.80 -0.75 4.63 4.84 2k7fA1 ASP 453 HB2 -0.00 0.00 -0.27 -0.04 2.71 2.40 2k7fA1 ASP 453 HB3 -0.00 0.09 -0.14 -0.04 2.70 2.60 2k7fA1 SER 454 H -0.01 0.02 0.18 -0.55 8.46 8.10 2k7fA1 SER 454 HA -0.01 0.30 0.83 -0.75 4.49 4.86 2k7fA1 SER 454 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.90 2k7fA1 SER 454 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2k7fA1 GLY 455 H -0.01 -0.06 0.09 -0.55 8.43 7.91 2k7fA1 GLY 455 HA2 -0.01 0.09 0.45 -0.51 4.01 4.04 2k7fA1 GLY 455 HA3 -0.01 0.03 0.40 -0.51 4.01 3.93 2k7fA1 GLN 456 H -0.01 0.45 0.44 -0.55 8.47 8.81 2k7fA1 GLN 456 HA -0.01 0.11 0.41 -0.75 4.36 4.11 2k7fA1 GLN 456 HB2 -0.01 0.14 0.15 -0.04 2.15 2.39 2k7fA1 GLN 456 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.07 2k7fA1 GLN 456 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.30 2k7fA1 GLN 456 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2k7fA1 GLN 456 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 2k7fA1 GLN 456 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 2k7fA1 SER 457 H -0.01 0.08 -0.10 -0.55 8.46 7.89 2k7fA1 SER 457 HA -0.01 0.14 0.34 -0.75 4.49 4.22 2k7fA1 SER 457 HB2 -0.01 0.07 -0.06 -0.04 3.95 3.92 2k7fA1 SER 457 HB3 -0.01 0.08 0.08 -0.04 3.93 4.05 2k7fA1 LYS 458 H -0.01 0.07 -0.31 -0.55 8.42 7.62 2k7fA1 LYS 458 HA -0.00 0.16 0.59 -0.75 4.32 4.31 2k7fA1 LYS 458 HB2 -0.00 0.02 -0.02 -0.04 1.87 1.82 2k7fA1 LYS 458 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 2k7fA1 LYS 458 HG2 -0.00 -0.12 0.07 -0.04 1.46 1.36 2k7fA1 LYS 458 HG3 -0.00 0.26 0.11 -0.04 1.46 1.78 2k7fA1 LYS 458 HD2 -0.00 -0.11 0.06 -0.04 1.69 1.60 2k7fA1 LYS 458 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 2k7fA1 LYS 458 HE2 0.00 0.07 0.06 -0.04 2.99 3.08 2k7fA1 LYS 458 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.97 2k7fA1 SER 459 H -0.01 0.34 -0.15 -0.55 8.46 8.10 2k7fA1 SER 459 HA -0.01 0.04 0.36 -0.75 4.49 4.12 2k7fA1 SER 459 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 2k7fA1 SER 459 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 2k7fA1 ASP 460 H -0.01 0.43 -0.38 -0.55 8.40 7.90 2k7fA1 ASP 460 HA -0.01 0.04 0.35 -0.75 4.63 4.25 2k7fA1 ASP 460 HB2 -0.01 0.00 0.07 -0.04 2.71 2.74 2k7fA1 ASP 460 HB3 -0.01 0.14 0.11 -0.04 2.70 2.90 2k7fA1 LYS 461 H -0.01 0.26 -0.32 -0.55 8.42 7.80 2k7fA1 LYS 461 HA -0.01 0.06 0.35 -0.75 4.32 3.96 2k7fA1 LYS 461 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 2k7fA1 LYS 461 HB3 -0.01 0.01 0.01 -0.04 1.79 1.75 2k7fA1 LYS 461 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2k7fA1 LYS 461 HG3 -0.01 0.11 0.24 -0.04 1.46 1.76 2k7fA1 LYS 461 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 2k7fA1 LYS 461 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2k7fA1 LYS 461 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2k7fA1 LYS 461 HE3 -0.00 -0.11 -0.00 -0.04 2.99 2.83 2k7fA1 ALA 462 H -0.01 0.35 -0.17 -0.55 8.40 8.02 2k7fA1 ALA 462 HA -0.03 0.01 0.30 -0.75 4.34 3.87 2k7fA1 ALA 462 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2k7fA1 ALA 463 H -0.02 0.57 -0.20 -0.55 8.40 8.20 2k7fA1 ALA 463 HA -0.03 0.08 0.40 -0.75 4.34 4.04 2k7fA1 ALA 463 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2k7fA1 ALA 464 H -0.02 0.47 -0.23 -0.55 8.40 8.08 2k7fA1 ALA 464 HA -0.02 0.04 0.46 -0.75 4.34 4.07 2k7fA1 ALA 464 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 2k7fA1 LEU 465 H -0.02 0.38 -0.22 -0.55 8.37 7.96 2k7fA1 LEU 465 HA -0.02 0.05 0.53 -0.75 4.35 4.15 2k7fA1 LEU 465 HB2 -0.03 0.00 0.10 -0.04 1.64 1.67 2k7fA1 LEU 465 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 2k7fA1 LEU 465 HG -0.02 0.28 -0.00 -0.04 1.64 1.85 2k7fA1 LEU 465 HD13 -0.02 -0.04 -0.34 -0.04 0.93 0.49 2k7fA1 LEU 465 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2k7fA1 GLY 466 H -0.04 0.32 -0.18 -0.55 8.43 7.98 2k7fA1 GLY 466 HA2 -0.05 0.05 0.25 -0.51 4.01 3.76 2k7fA1 GLY 466 HA3 -0.05 0.15 0.86 -0.51 4.01 4.46 2k7fA1 THR 467 H -0.06 0.52 0.17 -0.55 8.28 8.36 2k7fA1 THR 467 HA -0.14 0.17 0.65 -0.75 4.39 4.32 2k7fA1 THR 467 HB -0.05 -0.08 0.02 -0.04 4.32 4.17 2k7fA1 THR 467 HG23 -0.08 -0.02 -0.51 -0.04 1.22 0.57 2k7fA1 LYS 468 H -0.28 0.53 0.27 -0.55 8.42 8.39 2k7fA1 LYS 468 HA -0.10 0.10 0.64 -0.75 4.32 4.21 2k7fA1 LYS 468 HB2 -0.14 -0.00 0.01 -0.04 1.87 1.69 2k7fA1 LYS 468 HB3 -0.19 0.04 0.07 -0.04 1.79 1.68 2k7fA1 LYS 468 HG2 -0.71 0.25 0.38 -0.04 1.46 1.34 2k7fA1 LYS 468 HG3 -0.77 -0.09 -0.02 -0.04 1.46 0.54 2k7fA1 LYS 468 HD2 -1.05 -0.01 0.03 -0.04 1.69 0.61 2k7fA1 LYS 468 HD3 -0.33 -0.05 0.03 -0.04 1.68 1.28 2k7fA1 LYS 468 HE2 -0.19 -0.04 0.05 -0.04 2.99 2.76 2k7fA1 LYS 468 HE3 -0.31 0.06 0.24 -0.04 2.99 2.94 2k7fA1 ILE 469 H -0.04 0.15 0.18 -0.55 8.25 7.99 2k7fA1 ILE 469 HA 0.02 0.31 0.89 -0.75 4.18 4.65 2k7fA1 ILE 469 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 2k7fA1 ILE 469 HG12 -0.02 0.01 0.08 -0.04 1.49 1.52 2k7fA1 ILE 469 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.16 2k7fA1 ILE 469 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 2k7fA1 ILE 469 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 2k7fA1 ILE 470 H 0.08 0.74 0.38 -0.55 8.25 8.91 2k7fA1 ILE 470 HA 0.08 0.18 0.92 -0.75 4.18 4.60 2k7fA1 ILE 470 HB 0.12 -0.16 -0.04 -0.04 1.89 1.77 2k7fA1 ILE 470 HG12 0.29 0.08 -0.27 -0.04 1.49 1.55 2k7fA1 ILE 470 HG13 0.16 -0.10 -0.26 -0.04 1.21 0.97 2k7fA1 ILE 470 HG23 0.26 0.03 -0.22 -0.04 0.93 0.96 2k7fA1 ILE 470 HD13 0.27 0.01 -0.30 -0.04 0.88 0.82 2k7fA1 ASP 471 H 0.05 0.09 0.13 -0.55 8.40 8.12 2k7fA1 ASP 471 HA 0.03 0.29 0.73 -0.75 4.63 4.93 2k7fA1 ASP 471 HB2 0.01 -0.17 0.23 -0.04 2.71 2.73 2k7fA1 ASP 471 HB3 0.02 0.23 0.07 -0.04 2.70 2.98 2k7fA1 GLU 472 H 0.00 0.17 0.15 -0.55 8.60 8.38 2k7fA1 GLU 472 HA -0.02 0.14 0.36 -0.75 4.29 4.03 2k7fA1 GLU 472 HB2 -0.01 -0.14 0.21 -0.04 2.09 2.11 2k7fA1 GLU 472 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 2k7fA1 GLU 472 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 2k7fA1 GLU 472 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2k7fA1 ASP 473 H -0.01 0.10 -0.04 -0.55 8.40 7.91 2k7fA1 ASP 473 HA -0.03 0.14 0.38 -0.75 4.63 4.37 2k7fA1 ASP 473 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 2k7fA1 ASP 473 HB3 -0.00 0.02 -0.00 -0.04 2.70 2.68 2k7fA1 GLY 474 H 0.01 -0.08 -0.51 -0.55 8.43 7.31 2k7fA1 GLY 474 HA2 0.02 0.13 0.34 -0.51 4.01 3.98 2k7fA1 GLY 474 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 2k7fA1 LEU 475 H -0.02 0.37 -0.33 -0.55 8.37 7.86 2k7fA1 LEU 475 HA -0.07 0.13 0.42 -0.75 4.35 4.08 2k7fA1 LEU 475 HB2 -0.03 0.00 -0.02 -0.04 1.64 1.56 2k7fA1 LEU 475 HB3 -0.10 0.08 0.11 -0.04 1.64 1.68 2k7fA1 LEU 475 HG -0.53 0.03 -0.05 -0.04 1.64 1.05 2k7fA1 LEU 475 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.57 2k7fA1 LEU 475 HD23 -0.25 -0.01 -0.17 -0.04 0.89 0.41 2k7fA1 LEU 476 H -0.09 0.35 -0.13 -0.55 8.37 7.96 2k7fA1 LEU 476 HA -0.17 0.06 0.44 -0.75 4.35 3.92 2k7fA1 LEU 476 HB2 -0.07 0.03 0.13 -0.04 1.64 1.69 2k7fA1 LEU 476 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 2k7fA1 LEU 476 HG -0.14 -0.04 0.00 -0.04 1.64 1.43 2k7fA1 LEU 476 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.79 2k7fA1 LEU 476 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2k7fA1 ASN 477 H -0.06 0.44 -0.37 -0.55 8.53 8.00 2k7fA1 ASN 477 HA -0.03 0.02 0.34 -0.75 4.76 4.33 2k7fA1 ASN 477 HB2 -0.02 0.13 0.09 -0.04 2.88 3.05 2k7fA1 ASN 477 HB3 -0.02 0.10 -0.01 -0.04 2.79 2.82 2k7fA1 ASN 477 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 2k7fA1 ASN 477 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2k7fA1 LEU 478 H -0.09 0.32 -0.40 -0.55 8.37 7.65 2k7fA1 LEU 478 HA -0.04 0.08 0.41 -0.75 4.35 4.05 2k7fA1 LEU 478 HB2 -0.13 0.18 0.11 -0.04 1.64 1.77 2k7fA1 LEU 478 HB3 -0.05 0.03 -0.10 -0.04 1.64 1.48 2k7fA1 LEU 478 HG -0.10 0.02 -0.02 -0.04 1.64 1.51 2k7fA1 LEU 478 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 2k7fA1 LEU 478 HD23 -0.22 -0.01 0.00 -0.04 0.89 0.62 2k7fA1 ILE 479 H -0.13 0.23 -0.24 -0.55 8.25 7.57 2k7fA1 ILE 479 HA -0.02 0.08 0.45 -0.75 4.18 3.93 2k7fA1 ILE 479 HB -0.15 0.10 0.11 -0.04 1.89 1.91 2k7fA1 ILE 479 HG12 -0.29 0.02 -0.04 -0.04 1.49 1.15 2k7fA1 ILE 479 HG13 -0.28 0.07 0.05 -0.04 1.21 1.01 2k7fA1 ILE 479 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2k7fA1 ILE 479 HD13 -0.74 -0.01 -0.04 -0.04 0.88 0.05 2k7fA1 ARG 480 H -0.05 0.54 -0.20 -0.55 8.46 8.19 2k7fA1 ARG 480 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 2k7fA1 ARG 480 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.82 2k7fA1 ARG 480 HB3 -0.02 0.08 0.09 -0.04 1.80 1.91 2k7fA1 ARG 480 HG2 -0.01 0.06 -0.11 -0.04 1.67 1.57 2k7fA1 ARG 480 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.59 2k7fA1 ARG 480 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 2k7fA1 ARG 480 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2k7fA1 ASN 481 H -0.02 0.27 -0.57 -0.55 8.53 7.67 2k7fA1 ASN 481 HA 0.00 0.04 0.52 -0.75 4.76 4.57 2k7fA1 ASN 481 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 2k7fA1 ASN 481 HB3 -0.00 0.18 0.18 -0.04 2.79 3.10 2k7fA1 ASN 481 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2k7fA1 ASN 481 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.62 2k7fA1 LEU 482 H 0.01 0.26 -0.09 -0.55 8.37 7.99 2k7fA1 LEU 482 HA 0.01 0.07 0.49 -0.75 4.35 4.17 2k7fA1 LEU 482 HB2 0.03 0.02 0.22 -0.04 1.64 1.87 2k7fA1 LEU 482 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 2k7fA1 LEU 482 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 2k7fA1 LEU 482 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2k7fA1 LEU 482 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2k7fA1 GLU 483 H 0.02 0.55 0.02 -0.55 8.60 8.64 2k7fA1 GLU 483 HA 0.03 -0.02 0.18 -0.75 4.29 3.72 2k7fA1 GLU 483 HB2 0.01 0.23 -0.28 -0.04 2.09 2.01 2k7fA1 GLU 483 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2k7fA1 GLU 483 HG2 0.01 -0.14 -0.03 -0.04 2.34 2.14 2k7fA1 GLU 483 HG3 0.01 0.24 -0.27 -0.04 2.34 2.27