============================================================================= 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 5.387 24.118 7.579 -99.200 -91.000 TYR 8 0.840 4.429 22.246 3.495 -99.200 -91.000 TYR 11 0.840 -4.450 20.318 4.571 -99.200 -91.000 PHE 38 1.000 -2.702 -6.433 -0.017 -99.200 -91.000 TYR 59 0.840 -12.249 -8.090 0.058 -99.200 -91.000 TYR 73 0.840 1.615 -8.870 -4.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6gA8 LYS 375 HA 0.03 -0.02 0.17 -0.75 4.32 3.75 2k6gA8 LYS 375 HB2 0.07 0.08 0.15 -0.04 1.87 2.13 2k6gA8 LYS 375 HB3 0.04 -0.13 0.17 -0.04 1.79 1.83 2k6gA8 LYS 375 HG2 0.08 0.03 0.06 -0.04 1.46 1.60 2k6gA8 LYS 375 HG3 0.07 -0.09 0.03 -0.04 1.46 1.42 2k6gA8 LYS 375 HD2 0.05 0.04 0.06 -0.04 1.69 1.79 2k6gA8 LYS 375 HD3 0.07 -0.00 0.02 -0.04 1.68 1.73 2k6gA8 LYS 375 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 2k6gA8 LYS 375 HE3 0.04 0.04 0.03 -0.04 2.99 3.06 2k6gA8 ARG 376 H 0.03 0.05 0.13 -0.55 8.46 8.12 2k6gA8 ARG 376 HA 0.01 0.22 0.58 -0.75 4.34 4.40 2k6gA8 ARG 376 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2k6gA8 ARG 376 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2k6gA8 ARG 376 HG2 0.02 -0.07 0.14 -0.04 1.67 1.72 2k6gA8 ARG 376 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 2k6gA8 ARG 376 HD2 0.01 0.03 0.00 -0.04 3.22 3.23 2k6gA8 ARG 376 HD3 0.01 0.01 0.03 -0.04 3.22 3.24 2k6gA8 THR 377 H 0.04 0.00 0.05 -0.55 8.28 7.82 2k6gA8 THR 377 HA 0.04 0.28 0.78 -0.75 4.39 4.74 2k6gA8 THR 377 HB 0.02 0.06 -0.15 -0.04 4.32 4.21 2k6gA8 THR 377 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 2k6gA8 ASN 378 H 0.07 0.20 -0.16 -0.55 8.53 8.09 2k6gA8 ASN 378 HA 0.10 0.16 0.96 -0.75 4.76 5.22 2k6gA8 ASN 378 HB2 0.05 0.07 -0.06 -0.04 2.88 2.90 2k6gA8 ASN 378 HB3 0.06 0.01 0.11 -0.04 2.79 2.93 2k6gA8 ASN 378 HD21 0.03 0.11 0.07 -0.04 7.03 7.20 2k6gA8 ASN 378 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 2k6gA8 TYR 379 H 0.16 0.18 0.15 -0.55 8.29 8.23 2k6gA8 TYR 379 HA 0.07 0.32 0.65 -0.75 4.56 4.84 2k6gA8 TYR 379 HB2 -0.02 0.05 0.15 -0.04 3.06 3.20 2k6gA8 TYR 379 HB3 -0.02 0.11 -0.14 -0.04 2.98 2.88 2k6gA8 TYR 379 HD2 -0.17 -0.01 -0.02 -0.04 7.15 6.90 2k6gA8 TYR 379 HE2 -0.54 0.02 -0.04 -0.04 6.85 6.26 2k6gA8 GLN 380 H -0.01 0.08 0.14 -0.55 8.47 8.13 2k6gA8 GLN 380 HA -0.03 0.12 0.30 -0.75 4.36 3.99 2k6gA8 GLN 380 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2k6gA8 GLN 380 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 2k6gA8 GLN 380 HG2 -0.03 -0.12 0.19 -0.04 2.40 2.39 2k6gA8 GLN 380 HG3 -0.01 0.07 0.09 -0.04 2.39 2.50 2k6gA8 GLN 380 HE21 -0.02 0.06 0.03 -0.04 6.97 6.99 2k6gA8 GLN 380 HE22 -0.01 0.02 0.07 -0.04 7.69 7.72 2k6gA8 ALA 381 H 0.10 0.10 -0.51 -0.55 8.40 7.54 2k6gA8 ALA 381 HA -0.00 0.05 0.32 -0.75 4.34 3.95 2k6gA8 ALA 381 HB3 0.16 0.05 0.01 -0.04 1.41 1.58 2k6gA8 TYR 382 H 0.37 0.62 -0.35 -0.55 8.29 8.38 2k6gA8 TYR 382 HA 0.31 0.03 0.40 -0.75 4.56 4.56 2k6gA8 TYR 382 HB2 0.13 -0.01 0.08 -0.04 3.06 3.22 2k6gA8 TYR 382 HB3 0.17 0.14 0.15 -0.04 2.98 3.40 2k6gA8 TYR 382 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.02 2k6gA8 TYR 382 HE2 -0.18 -0.03 -0.03 -0.04 6.85 6.57 2k6gA8 ARG 383 H -0.51 0.47 -0.22 -0.55 8.46 7.65 2k6gA8 ARG 383 HA -0.50 0.06 0.28 -0.75 4.34 3.43 2k6gA8 ARG 383 HB2 -0.64 0.04 0.15 -0.04 1.90 1.41 2k6gA8 ARG 383 HB3 -0.26 -0.01 0.09 -0.04 1.80 1.57 2k6gA8 ARG 383 HG2 -0.26 0.01 0.04 -0.04 1.67 1.42 2k6gA8 ARG 383 HG3 -0.19 -0.01 0.02 -0.04 1.67 1.45 2k6gA8 ARG 383 HD2 -0.15 0.01 -0.19 -0.04 3.22 2.85 2k6gA8 ARG 383 HD3 -0.11 0.02 -0.04 -0.04 3.22 3.04 2k6gA8 SER 384 H -0.15 0.21 -0.35 -0.55 8.46 7.63 2k6gA8 SER 384 HA -0.14 0.04 0.36 -0.75 4.49 4.00 2k6gA8 SER 384 HB2 -0.31 0.23 0.17 -0.04 3.95 4.00 2k6gA8 SER 384 HB3 -0.26 0.03 -0.04 -0.04 3.93 3.62 2k6gA8 TYR 385 H -0.02 0.36 -0.07 -0.55 8.29 8.01 2k6gA8 TYR 385 HA -0.00 0.09 0.32 -0.75 4.56 4.22 2k6gA8 TYR 385 HB2 0.05 0.04 0.16 -0.04 3.06 3.27 2k6gA8 TYR 385 HB3 0.03 0.00 0.05 -0.04 2.98 3.02 2k6gA8 TYR 385 HD2 0.04 0.01 -0.09 -0.04 7.15 7.06 2k6gA8 TYR 385 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 2k6gA8 LEU 386 H 0.08 0.66 -0.16 -0.55 8.37 8.41 2k6gA8 LEU 386 HA 0.07 0.03 0.40 -0.75 4.35 4.09 2k6gA8 LEU 386 HB2 -0.03 0.10 0.08 -0.04 1.64 1.74 2k6gA8 LEU 386 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2k6gA8 LEU 386 HG 0.08 -0.02 0.04 -0.04 1.64 1.71 2k6gA8 LEU 386 HD13 0.18 0.02 -0.02 -0.04 0.93 1.07 2k6gA8 LEU 386 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.89 2k6gA8 ASN 387 H -0.03 0.38 -0.63 -0.55 8.53 7.70 2k6gA8 ASN 387 HA -0.01 0.18 0.87 -0.75 4.76 5.04 2k6gA8 ASN 387 HB2 -0.06 0.09 0.09 -0.04 2.88 2.96 2k6gA8 ASN 387 HB3 -0.04 -0.12 0.20 -0.04 2.79 2.79 2k6gA8 ASN 387 HD21 -0.08 0.58 0.07 -0.04 7.03 7.55 2k6gA8 ASN 387 HD22 -0.06 -0.08 -0.04 -0.04 7.74 7.51 2k6gA8 ARG 388 H 0.00 0.41 -0.34 -0.55 8.46 7.99 2k6gA8 ARG 388 HA 0.00 0.10 0.41 -0.75 4.34 4.10 2k6gA8 ARG 388 HB2 0.01 0.06 0.00 -0.04 1.90 1.94 2k6gA8 ARG 388 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 2k6gA8 ARG 388 HG2 -0.00 0.06 -0.00 -0.04 1.67 1.69 2k6gA8 ARG 388 HG3 -0.02 -0.31 -0.19 -0.04 1.67 1.11 2k6gA8 ARG 388 HD2 0.01 0.02 0.07 -0.04 3.22 3.28 2k6gA8 ARG 388 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2k6gA8 GLU 389 H -0.04 0.82 0.29 -0.55 8.60 9.12 2k6gA8 GLU 389 HA -0.05 -0.02 0.29 -0.75 4.29 3.75 2k6gA8 GLU 389 HB2 -0.13 0.21 0.09 -0.04 2.09 2.22 2k6gA8 GLU 389 HB3 -0.09 -0.14 0.19 -0.04 1.99 1.91 2k6gA8 GLU 389 HG2 -0.08 0.11 -0.21 -0.04 2.34 2.12 2k6gA8 GLU 389 HG3 -0.14 -0.03 -0.18 -0.04 2.34 1.94 2k6gA8 GLY 390 H -0.03 0.11 -0.32 -0.55 8.43 7.64 2k6gA8 GLY 390 HA2 -0.03 0.13 0.83 -0.51 4.01 4.43 2k6gA8 GLY 390 HA3 -0.02 0.04 0.25 -0.51 4.01 3.77 2k6gA8 PRO 391 HA -0.02 0.06 0.37 -0.51 4.44 4.33 2k6gA8 PRO 391 HB2 -0.02 -0.11 -0.11 -0.04 2.28 1.99 2k6gA8 PRO 391 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 2k6gA8 PRO 391 HG2 -0.03 0.16 0.05 -0.04 2.03 2.16 2k6gA8 PRO 391 HG3 -0.03 0.15 0.08 -0.04 2.03 2.19 2k6gA8 PRO 391 HD2 -0.03 0.05 0.09 -0.04 3.68 3.74 2k6gA8 PRO 391 HD3 -0.04 0.15 -0.44 -0.04 3.65 3.28 2k6gA8 LYS 392 H -0.01 0.18 0.18 -0.55 8.42 8.21 2k6gA8 LYS 392 HA -0.01 0.20 0.51 -0.75 4.32 4.27 2k6gA8 LYS 392 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 2k6gA8 LYS 392 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2k6gA8 LYS 392 HG2 -0.01 -0.09 0.11 -0.04 1.46 1.44 2k6gA8 LYS 392 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.29 2k6gA8 LYS 392 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2k6gA8 LYS 392 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2k6gA8 LYS 392 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2k6gA8 LYS 392 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2k6gA8 ALA 393 H -0.02 0.03 -0.33 -0.55 8.40 7.54 2k6gA8 ALA 393 HA -0.02 0.25 0.51 -0.75 4.34 4.32 2k6gA8 ALA 393 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.24 2k6gA8 LEU 394 H -0.02 0.35 -0.69 -0.55 8.37 7.46 2k6gA8 LEU 394 HA -0.03 -0.02 0.10 -0.75 4.35 3.64 2k6gA8 LEU 394 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 2k6gA8 LEU 394 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.49 2k6gA8 LEU 394 HG -0.02 0.13 -0.08 -0.04 1.64 1.63 2k6gA8 LEU 394 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2k6gA8 LEU 394 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2k6gA8 GLY 395 H -0.02 0.22 -0.19 -0.55 8.43 7.89 2k6gA8 GLY 395 HA2 -0.02 0.16 0.54 -0.51 4.01 4.18 2k6gA8 GLY 395 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2k6gA8 SER 396 H -0.02 0.15 -0.97 -0.55 8.46 7.07 2k6gA8 SER 396 HA -0.01 0.23 0.73 -0.75 4.49 4.68 2k6gA8 SER 396 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.89 2k6gA8 SER 396 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2k6gA8 LYS 397 H -0.02 0.35 -0.09 -0.55 8.42 8.10 2k6gA8 LYS 397 HA -0.03 0.21 0.64 -0.75 4.32 4.39 2k6gA8 LYS 397 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.90 2k6gA8 LYS 397 HB3 -0.04 -0.06 0.16 -0.04 1.79 1.81 2k6gA8 LYS 397 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 2k6gA8 LYS 397 HG3 -0.03 -0.07 0.08 -0.04 1.46 1.39 2k6gA8 LYS 397 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2k6gA8 LYS 397 HD3 -0.02 0.15 -0.15 -0.04 1.68 1.62 2k6gA8 LYS 397 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2k6gA8 LYS 397 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2k6gA8 GLU 398 H -0.02 0.24 -0.73 -0.55 8.60 7.54 2k6gA8 GLU 398 HA -0.03 0.00 0.23 -0.75 4.29 3.73 2k6gA8 GLU 398 HB2 -0.02 -0.06 -0.00 -0.04 2.09 1.97 2k6gA8 GLU 398 HB3 -0.02 0.07 0.06 -0.04 1.99 2.06 2k6gA8 GLU 398 HG2 -0.02 0.07 -0.20 -0.04 2.34 2.16 2k6gA8 GLU 398 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.17 2k6gA8 ILE 399 H -0.05 0.26 0.34 -0.55 8.25 8.25 2k6gA8 ILE 399 HA -0.09 -0.01 0.40 -0.75 4.18 3.73 2k6gA8 ILE 399 HB -0.02 0.13 -0.20 -0.04 1.89 1.76 2k6gA8 ILE 399 HG12 -0.03 -0.14 -0.17 -0.04 1.49 1.11 2k6gA8 ILE 399 HG13 -0.02 0.02 -0.09 -0.04 1.21 1.07 2k6gA8 ILE 399 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 2k6gA8 ILE 399 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 2k6gA8 PRO 400 HA -0.01 0.10 0.38 -0.51 4.44 4.40 2k6gA8 PRO 400 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.17 2k6gA8 PRO 400 HB3 -0.04 0.03 0.06 -0.04 2.02 2.02 2k6gA8 PRO 400 HG2 -0.21 0.06 0.02 -0.04 2.03 1.86 2k6gA8 PRO 400 HG3 -0.15 0.00 0.03 -0.04 2.03 1.87 2k6gA8 PRO 400 HD2 -0.18 0.08 0.20 -0.04 3.68 3.74 2k6gA8 PRO 400 HD3 -0.11 0.11 0.13 -0.04 3.65 3.74 2k6gA8 LYS 401 H 0.03 0.13 0.09 -0.55 8.42 8.11 2k6gA8 LYS 401 HA 0.10 0.22 0.70 -0.75 4.32 4.59 2k6gA8 LYS 401 HB2 0.02 -0.04 0.12 -0.04 1.87 1.94 2k6gA8 LYS 401 HB3 0.03 0.01 0.22 -0.04 1.79 2.01 2k6gA8 LYS 401 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2k6gA8 LYS 401 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 2k6gA8 LYS 401 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.51 2k6gA8 LYS 401 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 2k6gA8 LYS 401 HE2 0.01 -0.11 0.00 -0.04 2.99 2.85 2k6gA8 LYS 401 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 2k6gA8 GLY 402 H 0.16 0.07 -0.58 -0.55 8.43 7.53 2k6gA8 GLY 402 HA2 0.04 0.08 0.31 -0.51 4.01 3.94 2k6gA8 GLY 402 HA3 0.10 -0.00 0.15 -0.51 4.01 3.75 2k6gA8 ALA 403 H 0.07 0.48 0.19 -0.55 8.40 8.60 2k6gA8 ALA 403 HA -0.08 0.12 0.68 -0.75 4.34 4.31 2k6gA8 ALA 403 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2k6gA8 GLU 404 H -0.28 0.21 0.18 -0.55 8.60 8.16 2k6gA8 GLU 404 HA -1.77 0.10 0.39 -0.75 4.29 2.26 2k6gA8 GLU 404 HB2 -0.28 -0.06 0.16 -0.04 2.09 1.87 2k6gA8 GLU 404 HB3 -0.42 0.12 0.03 -0.04 1.99 1.68 2k6gA8 GLU 404 HG2 -1.02 0.02 -0.07 -0.04 2.34 1.23 2k6gA8 GLU 404 HG3 -0.40 0.03 0.05 -0.04 2.34 1.98 2k6gA8 ASN 405 H -0.13 0.05 -0.01 -0.55 8.53 7.90 2k6gA8 ASN 405 HA -0.02 0.17 0.26 -0.75 4.76 4.42 2k6gA8 ASN 405 HB2 -0.00 0.08 0.13 -0.04 2.88 3.04 2k6gA8 ASN 405 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.81 2k6gA8 ASN 405 HD21 -0.06 -0.02 0.07 -0.04 7.03 6.98 2k6gA8 ASN 405 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 2k6gA8 CYS 406 H 0.01 0.13 -1.00 -0.55 8.50 7.09 2k6gA8 CYS 406 HA 0.06 0.06 0.37 -0.75 4.58 4.32 2k6gA8 CYS 406 HB2 0.07 -0.09 0.08 -0.04 2.97 2.98 2k6gA8 CYS 406 HB3 0.15 0.14 0.08 -0.04 2.97 3.30 2k6gA8 LEU 407 H 0.19 0.45 -0.03 -0.55 8.37 8.43 2k6gA8 LEU 407 HA 0.28 0.10 0.51 -0.75 4.35 4.49 2k6gA8 LEU 407 HB2 0.26 0.13 -0.05 -0.04 1.64 1.94 2k6gA8 LEU 407 HB3 0.41 -0.07 0.04 -0.04 1.64 1.98 2k6gA8 LEU 407 HG 0.28 0.07 0.01 -0.04 1.64 1.96 2k6gA8 LEU 407 HD13 -0.29 -0.03 -0.07 -0.04 0.93 0.50 2k6gA8 LEU 407 HD23 0.25 -0.02 -0.22 -0.04 0.89 0.86 2k6gA8 GLU 408 H 0.10 0.06 -0.58 -0.55 8.60 7.64 2k6gA8 GLU 408 HA 0.08 0.16 0.20 -0.75 4.29 3.97 2k6gA8 GLU 408 HB2 0.04 0.16 0.09 -0.04 2.09 2.34 2k6gA8 GLU 408 HB3 0.03 0.07 0.22 -0.04 1.99 2.26 2k6gA8 GLU 408 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 2k6gA8 GLU 408 HG3 0.03 0.03 0.08 -0.04 2.34 2.45 2k6gA8 GLY 409 H 0.06 0.47 0.34 -0.55 8.43 8.75 2k6gA8 GLY 409 HA2 0.02 -0.07 0.34 -0.51 4.01 3.79 2k6gA8 GLY 409 HA3 0.02 0.15 0.81 -0.51 4.01 4.48 2k6gA8 LEU 410 H 0.07 0.55 -0.16 -0.55 8.37 8.28 2k6gA8 LEU 410 HA -0.05 0.15 0.95 -0.75 4.35 4.65 2k6gA8 LEU 410 HB2 0.02 0.01 -0.05 -0.04 1.64 1.58 2k6gA8 LEU 410 HB3 0.12 0.05 0.05 -0.04 1.64 1.81 2k6gA8 LEU 410 HG -0.67 -0.03 -0.17 -0.04 1.64 0.72 2k6gA8 LEU 410 HD13 -0.19 -0.07 0.15 -0.04 0.93 0.78 2k6gA8 LEU 410 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.95 2k6gA8 ILE 411 H -0.17 0.32 0.31 -0.55 8.25 8.16 2k6gA8 ILE 411 HA 0.03 0.08 1.07 -0.75 4.18 4.60 2k6gA8 ILE 411 HB -0.08 -0.06 0.21 -0.04 1.89 1.91 2k6gA8 ILE 411 HG12 -0.06 0.18 0.06 -0.04 1.49 1.63 2k6gA8 ILE 411 HG13 -0.03 -0.12 -0.08 -0.04 1.21 0.95 2k6gA8 ILE 411 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 2k6gA8 ILE 411 HD13 0.00 0.00 -0.27 -0.04 0.88 0.58 2k6gA8 PHE 412 H 0.15 0.89 0.45 -0.55 8.34 9.28 2k6gA8 PHE 412 HA 0.06 0.33 1.03 -0.75 4.62 5.28 2k6gA8 PHE 412 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 2k6gA8 PHE 412 HB3 0.01 -0.11 -0.12 -0.04 3.06 2.81 2k6gA8 PHE 412 HD2 0.04 -0.02 -0.19 -0.04 7.28 7.07 2k6gA8 PHE 412 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 2k6gA8 PHE 412 HZ 0.00 0.02 -0.09 -0.04 7.32 7.20 2k6gA8 VAL 413 H 0.14 0.52 0.28 -0.55 8.24 8.64 2k6gA8 VAL 413 HA 0.08 0.21 0.96 -0.75 4.13 4.62 2k6gA8 VAL 413 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2k6gA8 VAL 413 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 2k6gA8 VAL 413 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 2k6gA8 ILE 414 H 0.05 0.27 0.14 -0.55 8.25 8.16 2k6gA8 ILE 414 HA 0.05 0.29 1.16 -0.75 4.18 4.93 2k6gA8 ILE 414 HB 0.03 0.02 -0.10 -0.04 1.89 1.79 2k6gA8 ILE 414 HG12 -0.01 0.01 -0.24 -0.04 1.49 1.21 2k6gA8 ILE 414 HG13 -0.00 0.04 -0.09 -0.04 1.21 1.11 2k6gA8 ILE 414 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2k6gA8 ILE 414 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 2k6gA8 THR 415 H 0.02 0.85 0.32 -0.55 8.28 8.91 2k6gA8 THR 415 HA -0.00 0.20 1.00 -0.75 4.39 4.83 2k6gA8 THR 415 HB 0.01 0.13 -0.09 -0.04 4.32 4.34 2k6gA8 THR 415 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2k6gA8 GLY 416 H -0.02 0.21 0.15 -0.55 8.43 8.22 2k6gA8 GLY 416 HA2 -0.03 0.14 0.31 -0.51 4.01 3.92 2k6gA8 GLY 416 HA3 -0.02 -0.07 0.61 -0.51 4.01 4.01 2k6gA8 VAL 417 H -0.03 0.15 0.26 -0.55 8.24 8.07 2k6gA8 VAL 417 HA -0.03 0.24 0.94 -0.75 4.13 4.52 2k6gA8 VAL 417 HB -0.04 -0.02 -0.00 -0.04 2.12 2.02 2k6gA8 VAL 417 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.89 2k6gA8 VAL 417 HG23 -0.04 0.06 0.09 -0.04 0.95 1.02 2k6gA8 LEU 418 H -0.03 0.31 0.07 -0.55 8.37 8.17 2k6gA8 LEU 418 HA -0.03 0.08 0.58 -0.75 4.35 4.23 2k6gA8 LEU 418 HB2 -0.04 -0.02 -0.42 -0.04 1.64 1.12 2k6gA8 LEU 418 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.47 2k6gA8 LEU 418 HG -0.04 0.07 -0.07 -0.04 1.64 1.57 2k6gA8 LEU 418 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.78 2k6gA8 LEU 418 HD23 -0.03 -0.02 -0.28 -0.04 0.89 0.52 2k6gA8 GLU 419 H -0.03 0.12 0.05 -0.55 8.60 8.20 2k6gA8 GLU 419 HA -0.02 0.13 0.77 -0.75 4.29 4.41 2k6gA8 GLU 419 HB2 -0.02 -0.03 0.18 -0.04 2.09 2.18 2k6gA8 GLU 419 HB3 -0.02 0.03 0.24 -0.04 1.99 2.20 2k6gA8 GLU 419 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 2k6gA8 GLU 419 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 2k6gA8 SER 420 H -0.03 0.73 -0.55 -0.55 8.46 8.07 2k6gA8 SER 420 HA -0.03 0.20 0.38 -0.75 4.49 4.28 2k6gA8 SER 420 HB2 -0.04 -0.12 -0.17 -0.04 3.95 3.58 2k6gA8 SER 420 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2k6gA8 ILE 421 H -0.05 0.14 0.05 -0.55 8.25 7.85 2k6gA8 ILE 421 HA -0.04 0.06 0.09 -0.75 4.18 3.54 2k6gA8 ILE 421 HB -0.07 -0.04 0.13 -0.04 1.89 1.87 2k6gA8 ILE 421 HG12 -0.05 0.03 0.02 -0.04 1.49 1.45 2k6gA8 ILE 421 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.14 2k6gA8 ILE 421 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.57 2k6gA8 ILE 421 HD13 -0.08 -0.02 0.05 -0.04 0.88 0.79 2k6gA8 GLU 422 H -0.04 0.13 0.17 -0.55 8.60 8.31 2k6gA8 GLU 422 HA -0.04 0.19 0.68 -0.75 4.29 4.37 2k6gA8 GLU 422 HB2 -0.03 0.05 0.18 -0.04 2.09 2.25 2k6gA8 GLU 422 HB3 -0.03 -0.12 0.06 -0.04 1.99 1.85 2k6gA8 GLU 422 HG2 -0.04 0.08 0.13 -0.04 2.34 2.48 2k6gA8 GLU 422 HG3 -0.03 0.10 0.13 -0.04 2.34 2.50 2k6gA8 ARG 423 H -0.03 0.24 0.21 -0.55 8.46 8.32 2k6gA8 ARG 423 HA -0.03 0.11 0.22 -0.75 4.34 3.88 2k6gA8 ARG 423 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 2k6gA8 ARG 423 HB3 -0.02 0.07 0.06 -0.04 1.80 1.86 2k6gA8 ARG 423 HG2 -0.03 -0.04 0.15 -0.04 1.67 1.71 2k6gA8 ARG 423 HG3 -0.03 0.04 0.05 -0.04 1.67 1.69 2k6gA8 ARG 423 HD2 -0.03 -0.10 0.00 -0.04 3.22 3.05 2k6gA8 ARG 423 HD3 -0.03 0.32 0.04 -0.04 3.22 3.51 2k6gA8 ASP 424 H -0.03 0.09 -0.14 -0.55 8.40 7.78 2k6gA8 ASP 424 HA -0.02 0.15 0.46 -0.75 4.63 4.47 2k6gA8 ASP 424 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 2k6gA8 ASP 424 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 2k6gA8 GLU 425 H -0.03 0.11 -0.22 -0.55 8.60 7.91 2k6gA8 GLU 425 HA -0.03 0.15 0.32 -0.75 4.29 3.97 2k6gA8 GLU 425 HB2 -0.05 0.03 -0.03 -0.04 2.09 1.99 2k6gA8 GLU 425 HB3 -0.04 0.09 0.05 -0.04 1.99 2.06 2k6gA8 GLU 425 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 2k6gA8 GLU 425 HG3 -0.04 0.05 0.10 -0.04 2.34 2.41 2k6gA8 ALA 426 H -0.05 0.43 -0.20 -0.55 8.40 8.03 2k6gA8 ALA 426 HA -0.11 0.07 0.42 -0.75 4.34 3.96 2k6gA8 ALA 426 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 2k6gA8 LYS 427 H -0.04 0.40 -0.21 -0.55 8.42 8.01 2k6gA8 LYS 427 HA -0.03 0.03 0.34 -0.75 4.32 3.90 2k6gA8 LYS 427 HB2 -0.02 0.17 0.21 -0.04 1.87 2.19 2k6gA8 LYS 427 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 2k6gA8 LYS 427 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2k6gA8 LYS 427 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2k6gA8 LYS 427 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2k6gA8 LYS 427 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2k6gA8 LYS 427 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2k6gA8 LYS 427 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2k6gA8 SER 428 H -0.03 0.44 -0.12 -0.55 8.46 8.21 2k6gA8 SER 428 HA -0.00 0.05 0.33 -0.75 4.49 4.11 2k6gA8 SER 428 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2k6gA8 SER 428 HB3 -0.01 0.01 0.06 -0.04 3.93 3.96 2k6gA8 LEU 429 H -0.08 0.28 -0.53 -0.55 8.37 7.49 2k6gA8 LEU 429 HA -0.12 0.10 0.62 -0.75 4.35 4.19 2k6gA8 LEU 429 HB2 -0.16 0.02 0.15 -0.04 1.64 1.61 2k6gA8 LEU 429 HB3 -0.20 0.08 0.24 -0.04 1.64 1.72 2k6gA8 LEU 429 HG -0.28 -0.09 0.05 -0.04 1.64 1.28 2k6gA8 LEU 429 HD13 -0.49 -0.01 -0.24 -0.04 0.93 0.15 2k6gA8 LEU 429 HD23 -0.57 -0.00 0.02 -0.04 0.89 0.30 2k6gA8 ILE 430 H -0.14 0.65 0.04 -0.55 8.25 8.25 2k6gA8 ILE 430 HA -0.15 0.03 0.24 -0.75 4.18 3.55 2k6gA8 ILE 430 HB -0.04 0.03 0.05 -0.04 1.89 1.89 2k6gA8 ILE 430 HG12 -0.52 -0.02 -0.06 -0.04 1.49 0.86 2k6gA8 ILE 430 HG13 -0.24 0.18 0.07 -0.04 1.21 1.18 2k6gA8 ILE 430 HG23 0.12 0.01 -0.29 -0.04 0.93 0.73 2k6gA8 ILE 430 HD13 -0.15 -0.04 -0.18 -0.04 0.88 0.46 2k6gA8 GLU 431 H -0.00 0.73 -0.08 -0.55 8.60 8.70 2k6gA8 GLU 431 HA 0.06 0.36 0.40 -0.75 4.29 4.36 2k6gA8 GLU 431 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 2k6gA8 GLU 431 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 2k6gA8 GLU 431 HG2 0.04 0.10 0.03 -0.04 2.34 2.47 2k6gA8 GLU 431 HG3 0.02 0.12 0.07 -0.04 2.34 2.50 2k6gA8 ARG 432 H 0.06 0.31 -0.43 -0.55 8.46 7.85 2k6gA8 ARG 432 HA 0.08 0.02 0.54 -0.75 4.34 4.22 2k6gA8 ARG 432 HB2 0.08 -0.00 0.18 -0.04 1.90 2.12 2k6gA8 ARG 432 HB3 0.20 0.14 0.21 -0.04 1.80 2.32 2k6gA8 ARG 432 HG2 0.15 -0.01 -0.18 -0.04 1.67 1.58 2k6gA8 ARG 432 HG3 0.07 -0.06 0.08 -0.04 1.67 1.72 2k6gA8 ARG 432 HD2 0.08 -0.04 0.01 -0.04 3.22 3.24 2k6gA8 ARG 432 HD3 0.23 0.04 -0.00 -0.04 3.22 3.45 2k6gA8 TYR 433 H 0.28 0.41 -0.30 -0.55 8.29 8.12 2k6gA8 TYR 433 HA 0.01 -0.03 0.39 -0.75 4.56 4.18 2k6gA8 TYR 433 HB2 -0.01 0.08 0.14 -0.04 3.06 3.23 2k6gA8 TYR 433 HB3 0.02 -0.02 0.25 -0.04 2.98 3.20 2k6gA8 TYR 433 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.03 2k6gA8 TYR 433 HE2 -0.02 -0.05 -0.22 -0.04 6.85 6.53 2k6gA8 GLY 434 H 0.11 0.29 -0.95 -0.55 8.43 7.34 2k6gA8 GLY 434 HA2 0.06 0.04 0.26 -0.51 4.01 3.85 2k6gA8 GLY 434 HA3 0.06 -0.01 0.42 -0.51 4.01 3.97 2k6gA8 GLY 435 H 0.13 0.43 -0.22 -0.55 8.43 8.22 2k6gA8 GLY 435 HA2 0.13 0.24 0.91 -0.51 4.01 4.78 2k6gA8 GLY 435 HA3 0.21 -0.02 0.23 -0.51 4.01 3.92 2k6gA8 LYS 436 H 0.11 0.43 0.29 -0.55 8.42 8.70 2k6gA8 LYS 436 HA 0.06 0.18 0.99 -0.75 4.32 4.80 2k6gA8 LYS 436 HB2 0.04 0.07 -0.06 -0.04 1.87 1.88 2k6gA8 LYS 436 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2k6gA8 LYS 436 HG2 0.04 0.01 -0.33 -0.04 1.46 1.14 2k6gA8 LYS 436 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2k6gA8 LYS 436 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2k6gA8 LYS 436 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2k6gA8 LYS 436 HE2 0.01 0.02 -0.10 -0.04 2.99 2.89 2k6gA8 LYS 436 HE3 0.01 -0.06 -0.18 -0.04 2.99 2.72 2k6gA8 VAL 437 H 0.05 0.21 0.17 -0.55 8.24 8.11 2k6gA8 VAL 437 HA 0.10 0.60 1.19 -0.75 4.13 5.27 2k6gA8 VAL 437 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 2k6gA8 VAL 437 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.91 2k6gA8 VAL 437 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 2k6gA8 THR 438 H 0.05 0.47 0.29 -0.55 8.28 8.54 2k6gA8 THR 438 HA 0.02 0.19 0.83 -0.75 4.39 4.68 2k6gA8 THR 438 HB 0.02 0.09 -0.14 -0.04 4.32 4.25 2k6gA8 THR 438 HG23 0.01 0.01 -0.18 -0.04 1.22 1.03 2k6gA8 GLY 439 H 0.01 0.18 0.16 -0.55 8.43 8.24 2k6gA8 GLY 439 HA2 0.01 0.13 0.65 -0.51 4.01 4.29 2k6gA8 GLY 439 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 2k6gA8 ASN 440 H 0.01 0.09 -0.08 -0.55 8.53 8.00 2k6gA8 ASN 440 HA 0.00 0.15 1.02 -0.75 4.76 5.18 2k6gA8 ASN 440 HB2 0.00 -0.04 -0.09 -0.04 2.88 2.71 2k6gA8 ASN 440 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 2k6gA8 ASN 440 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 2k6gA8 ASN 440 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.69 2k6gA8 VAL 441 H 0.00 0.10 0.10 -0.55 8.24 7.90 2k6gA8 VAL 441 HA -0.01 0.05 0.32 -0.75 4.13 3.73 2k6gA8 VAL 441 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 2k6gA8 VAL 441 HG13 -0.02 0.04 -0.15 -0.04 0.97 0.80 2k6gA8 VAL 441 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.89 2k6gA8 SER 442 H -0.02 0.12 0.14 -0.55 8.46 8.15 2k6gA8 SER 442 HA -0.02 0.27 0.84 -0.75 4.49 4.83 2k6gA8 SER 442 HB2 -0.01 0.11 -0.07 -0.04 3.95 3.94 2k6gA8 SER 442 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.83 2k6gA8 LYS 443 H -0.02 0.18 0.11 -0.55 8.42 8.13 2k6gA8 LYS 443 HA -0.03 0.15 0.27 -0.75 4.32 3.95 2k6gA8 LYS 443 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 2k6gA8 LYS 443 HB3 -0.03 0.10 0.05 -0.04 1.79 1.87 2k6gA8 LYS 443 HG2 -0.02 0.10 0.04 -0.04 1.46 1.54 2k6gA8 LYS 443 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.39 2k6gA8 LYS 443 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2k6gA8 LYS 443 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 2k6gA8 LYS 443 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 2k6gA8 LYS 443 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2k6gA8 LYS 444 H -0.04 0.02 -0.31 -0.55 8.42 7.54 2k6gA8 LYS 444 HA -0.07 0.33 1.01 -0.75 4.32 4.83 2k6gA8 LYS 444 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.80 2k6gA8 LYS 444 HB3 -0.05 0.08 0.19 -0.04 1.79 1.96 2k6gA8 LYS 444 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 2k6gA8 LYS 444 HG3 -0.05 0.11 -0.05 -0.04 1.46 1.43 2k6gA8 LYS 444 HD2 -0.03 0.05 -0.10 -0.04 1.69 1.57 2k6gA8 LYS 444 HD3 -0.03 -0.20 -0.25 -0.04 1.68 1.16 2k6gA8 LYS 444 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 2k6gA8 LYS 444 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2k6gA8 THR 445 H -0.07 0.42 -0.38 -0.55 8.28 7.70 2k6gA8 THR 445 HA -0.08 0.10 0.56 -0.75 4.39 4.21 2k6gA8 THR 445 HB -0.06 0.10 0.01 -0.04 4.32 4.32 2k6gA8 THR 445 HG23 -0.05 -0.00 -0.22 -0.04 1.22 0.91 2k6gA8 ASN 446 H -0.14 0.10 -0.27 -0.55 8.53 7.68 2k6gA8 ASN 446 HA -0.29 0.04 0.33 -0.75 4.76 4.09 2k6gA8 ASN 446 HB2 -0.22 0.02 -0.17 -0.04 2.88 2.47 2k6gA8 ASN 446 HB3 -0.28 0.23 0.09 -0.04 2.79 2.79 2k6gA8 ASN 446 HD21 -0.14 0.06 -0.00 -0.04 7.03 6.91 2k6gA8 ASN 446 HD22 -0.12 -0.03 -0.03 -0.04 7.74 7.52 2k6gA8 TYR 447 H -0.20 0.60 -0.30 -0.55 8.29 7.84 2k6gA8 TYR 447 HA -0.05 0.31 1.08 -0.75 4.56 5.14 2k6gA8 TYR 447 HB2 -0.42 0.09 0.04 -0.04 3.06 2.72 2k6gA8 TYR 447 HB3 0.04 -0.09 -0.14 -0.04 2.98 2.75 2k6gA8 TYR 447 HD2 -0.12 0.03 -0.13 -0.04 7.15 6.89 2k6gA8 TYR 447 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 2k6gA8 LEU 448 H 0.15 0.82 0.31 -0.55 8.37 9.10 2k6gA8 LEU 448 HA 0.10 0.22 1.00 -0.75 4.35 4.91 2k6gA8 LEU 448 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.51 2k6gA8 LEU 448 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 2k6gA8 LEU 448 HG 0.04 -0.05 -0.46 -0.04 1.64 1.13 2k6gA8 LEU 448 HD13 0.04 0.05 -0.27 -0.04 0.93 0.71 2k6gA8 LEU 448 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2k6gA8 VAL 449 H 0.13 0.89 0.33 -0.55 8.24 9.03 2k6gA8 VAL 449 HA 0.07 0.25 0.77 -0.75 4.13 4.47 2k6gA8 VAL 449 HB 0.05 -0.12 0.17 -0.04 2.12 2.19 2k6gA8 VAL 449 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 2k6gA8 VAL 449 HG23 0.15 0.03 -0.13 -0.04 0.95 0.96 2k6gA8 MET 450 H 0.03 0.84 0.34 -0.55 8.47 9.13 2k6gA8 MET 450 HA 0.01 0.07 1.06 -0.75 4.52 4.91 2k6gA8 MET 450 HB2 0.02 -0.02 -0.11 -0.04 2.15 2.00 2k6gA8 MET 450 HB3 0.02 0.05 0.13 -0.04 2.03 2.19 2k6gA8 MET 450 HG2 0.00 0.22 -0.33 -0.04 2.63 2.48 2k6gA8 MET 450 HG3 0.00 -0.17 -0.11 -0.04 2.56 2.25 2k6gA8 MET 450 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2k6gA8 GLY 451 H -0.00 0.53 0.13 -0.55 8.43 8.54 2k6gA8 GLY 451 HA2 -0.01 0.07 0.85 -0.51 4.01 4.41 2k6gA8 GLY 451 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 2k6gA8 ARG 452 H -0.02 0.35 0.28 -0.55 8.46 8.52 2k6gA8 ARG 452 HA -0.02 0.22 0.69 -0.75 4.34 4.48 2k6gA8 ARG 452 HB2 -0.03 0.08 0.13 -0.04 1.90 2.04 2k6gA8 ARG 452 HB3 -0.02 0.04 0.12 -0.04 1.80 1.89 2k6gA8 ARG 452 HG2 -0.03 -0.18 0.26 -0.04 1.67 1.68 2k6gA8 ARG 452 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2k6gA8 ARG 452 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.10 2k6gA8 ARG 452 HD3 -0.04 0.08 -0.00 -0.04 3.22 3.22 2k6gA8 ASP 453 H -0.01 0.03 -0.27 -0.55 8.40 7.60 2k6gA8 ASP 453 HA -0.01 -0.15 0.04 -0.75 4.63 3.76 2k6gA8 ASP 453 HB2 -0.00 0.06 -0.21 -0.04 2.71 2.52 2k6gA8 ASP 453 HB3 -0.01 0.29 0.04 -0.04 2.70 2.98 2k6gA8 SER 454 H -0.02 0.01 -0.03 -0.55 8.46 7.88 2k6gA8 SER 454 HA -0.03 0.35 0.86 -0.75 4.49 4.92 2k6gA8 SER 454 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.91 2k6gA8 SER 454 HB3 -0.04 0.09 0.17 -0.04 3.93 4.11 2k6gA8 GLY 455 H -0.01 0.09 -0.20 -0.55 8.43 7.76 2k6gA8 GLY 455 HA2 -0.01 0.25 0.85 -0.51 4.01 4.59 2k6gA8 GLY 455 HA3 -0.01 0.09 0.40 -0.51 4.01 3.98 2k6gA8 GLN 456 H -0.01 0.32 -0.05 -0.55 8.47 8.18 2k6gA8 GLN 456 HA -0.00 0.08 0.32 -0.75 4.36 4.01 2k6gA8 GLN 456 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 2k6gA8 GLN 456 HB3 -0.00 0.08 0.03 -0.04 2.02 2.09 2k6gA8 GLN 456 HG2 -0.01 0.09 -0.00 -0.04 2.40 2.44 2k6gA8 GLN 456 HG3 -0.01 0.04 -0.01 -0.04 2.39 2.37 2k6gA8 GLN 456 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.91 2k6gA8 GLN 456 HE22 -0.02 0.28 -0.09 -0.04 7.69 7.82 2k6gA8 SER 457 H -0.00 0.06 -0.34 -0.55 8.46 7.62 2k6gA8 SER 457 HA -0.00 0.14 0.38 -0.75 4.49 4.25 2k6gA8 SER 457 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 2k6gA8 SER 457 HB3 -0.00 0.09 0.04 -0.04 3.93 4.02 2k6gA8 LYS 458 H -0.00 0.21 -0.13 -0.55 8.42 7.94 2k6gA8 LYS 458 HA 0.00 0.14 0.74 -0.75 4.32 4.45 2k6gA8 LYS 458 HB2 0.01 -0.10 0.14 -0.04 1.87 1.87 2k6gA8 LYS 458 HB3 0.00 0.13 0.20 -0.04 1.79 2.09 2k6gA8 LYS 458 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.23 2k6gA8 LYS 458 HG3 0.01 0.05 -0.08 -0.04 1.46 1.40 2k6gA8 LYS 458 HD2 -0.00 -0.06 0.21 -0.04 1.69 1.81 2k6gA8 LYS 458 HD3 0.00 -0.16 0.10 -0.04 1.68 1.57 2k6gA8 LYS 458 HE2 -0.00 -0.10 0.10 -0.04 2.99 2.95 2k6gA8 LYS 458 HE3 0.01 0.10 0.12 -0.04 2.99 3.18 2k6gA8 SER 459 H 0.00 0.39 -0.11 -0.55 8.46 8.20 2k6gA8 SER 459 HA 0.01 0.08 0.40 -0.75 4.49 4.22 2k6gA8 SER 459 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2k6gA8 SER 459 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2k6gA8 ASP 460 H -0.00 0.52 -0.23 -0.55 8.40 8.14 2k6gA8 ASP 460 HA -0.00 0.06 0.40 -0.75 4.63 4.34 2k6gA8 ASP 460 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2k6gA8 ASP 460 HB3 -0.00 0.08 0.10 -0.04 2.70 2.84 2k6gA8 LYS 461 H -0.00 0.27 -0.31 -0.55 8.42 7.83 2k6gA8 LYS 461 HA -0.01 0.06 0.34 -0.75 4.32 3.96 2k6gA8 LYS 461 HB2 -0.00 0.12 0.26 -0.04 1.87 2.20 2k6gA8 LYS 461 HB3 -0.00 0.08 0.18 -0.04 1.79 2.00 2k6gA8 LYS 461 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2k6gA8 LYS 461 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2k6gA8 LYS 461 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2k6gA8 LYS 461 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 2k6gA8 LYS 461 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2k6gA8 LYS 461 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2k6gA8 ALA 462 H -0.00 0.51 -0.19 -0.55 8.40 8.18 2k6gA8 ALA 462 HA -0.02 -0.01 0.23 -0.75 4.34 3.79 2k6gA8 ALA 462 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 2k6gA8 ALA 463 H -0.00 0.40 -0.32 -0.55 8.40 7.94 2k6gA8 ALA 463 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2k6gA8 ALA 463 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2k6gA8 ALA 464 H -0.01 0.47 -0.22 -0.55 8.40 8.10 2k6gA8 ALA 464 HA -0.01 0.04 0.51 -0.75 4.34 4.13 2k6gA8 ALA 464 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 2k6gA8 LEU 465 H -0.01 0.50 -0.13 -0.55 8.37 8.18 2k6gA8 LEU 465 HA -0.02 0.03 0.44 -0.75 4.35 4.05 2k6gA8 LEU 465 HB2 -0.03 0.00 -0.02 -0.04 1.64 1.56 2k6gA8 LEU 465 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.44 2k6gA8 LEU 465 HG -0.01 0.22 -0.07 -0.04 1.64 1.74 2k6gA8 LEU 465 HD13 -0.02 -0.02 -0.55 -0.04 0.93 0.30 2k6gA8 LEU 465 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2k6gA8 GLY 466 H -0.02 0.33 -0.22 -0.55 8.43 7.97 2k6gA8 GLY 466 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2k6gA8 GLY 466 HA3 -0.03 0.13 0.80 -0.51 4.01 4.41 2k6gA8 THR 467 H -0.03 0.51 0.16 -0.55 8.28 8.37 2k6gA8 THR 467 HA -0.10 0.16 0.66 -0.75 4.39 4.35 2k6gA8 THR 467 HB -0.03 -0.10 0.03 -0.04 4.32 4.18 2k6gA8 THR 467 HG23 -0.07 -0.01 -0.42 -0.04 1.22 0.68 2k6gA8 LYS 468 H -0.13 0.48 0.19 -0.55 8.42 8.41 2k6gA8 LYS 468 HA 0.02 0.16 0.77 -0.75 4.32 4.52 2k6gA8 LYS 468 HB2 0.17 0.00 -0.03 -0.04 1.87 1.97 2k6gA8 LYS 468 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 2k6gA8 LYS 468 HG2 -0.37 0.36 0.25 -0.04 1.46 1.66 2k6gA8 LYS 468 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 2k6gA8 LYS 468 HD2 -0.07 -0.03 0.00 -0.04 1.69 1.56 2k6gA8 LYS 468 HD3 -0.11 -0.05 -0.01 -0.04 1.68 1.47 2k6gA8 LYS 468 HE2 -0.14 0.05 0.09 -0.04 2.99 2.96 2k6gA8 LYS 468 HE3 -0.31 0.02 0.17 -0.04 2.99 2.83 2k6gA8 ILE 469 H 0.07 0.18 0.20 -0.55 8.25 8.14 2k6gA8 ILE 469 HA 0.08 0.21 0.84 -0.75 4.18 4.57 2k6gA8 ILE 469 HB 0.04 -0.02 0.12 -0.04 1.89 1.99 2k6gA8 ILE 469 HG12 0.03 0.03 0.04 -0.04 1.49 1.55 2k6gA8 ILE 469 HG13 0.02 -0.01 -0.00 -0.04 1.21 1.18 2k6gA8 ILE 469 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2k6gA8 ILE 469 HD13 0.03 0.00 -0.20 -0.04 0.88 0.67 2k6gA8 ILE 470 H 0.09 0.81 0.46 -0.55 8.25 9.05 2k6gA8 ILE 470 HA 0.02 0.18 0.88 -0.75 4.18 4.52 2k6gA8 ILE 470 HB -0.05 -0.16 0.08 -0.04 1.89 1.72 2k6gA8 ILE 470 HG12 0.13 0.05 -0.23 -0.04 1.49 1.40 2k6gA8 ILE 470 HG13 0.05 -0.09 -0.24 -0.04 1.21 0.89 2k6gA8 ILE 470 HG23 -0.13 0.03 -0.20 -0.04 0.93 0.59 2k6gA8 ILE 470 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 2k6gA8 ASP 471 H -0.01 0.11 0.19 -0.55 8.40 8.14 2k6gA8 ASP 471 HA -0.00 0.41 0.82 -0.75 4.63 5.11 2k6gA8 ASP 471 HB2 -0.02 -0.10 0.14 -0.04 2.71 2.69 2k6gA8 ASP 471 HB3 -0.02 -0.12 0.23 -0.04 2.70 2.75 2k6gA8 GLU 472 H -0.02 0.24 0.14 -0.55 8.60 8.41 2k6gA8 GLU 472 HA -0.06 0.15 0.43 -0.75 4.29 4.06 2k6gA8 GLU 472 HB2 -0.05 0.05 -0.01 -0.04 2.09 2.04 2k6gA8 GLU 472 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 2k6gA8 GLU 472 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.25 2k6gA8 GLU 472 HG3 -0.03 0.09 -0.14 -0.04 2.34 2.22 2k6gA8 ASP 473 H -0.03 0.09 -0.13 -0.55 8.40 7.79 2k6gA8 ASP 473 HA -0.04 0.14 0.39 -0.75 4.63 4.36 2k6gA8 ASP 473 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 2k6gA8 ASP 473 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 2k6gA8 GLY 474 H -0.04 -0.01 -0.46 -0.55 8.43 7.37 2k6gA8 GLY 474 HA2 -0.05 0.11 0.30 -0.51 4.01 3.85 2k6gA8 GLY 474 HA3 -0.06 0.01 0.29 -0.51 4.01 3.73 2k6gA8 LEU 475 H -0.07 0.30 -0.38 -0.55 8.37 7.67 2k6gA8 LEU 475 HA -0.09 0.12 0.37 -0.75 4.35 3.99 2k6gA8 LEU 475 HB2 -0.12 0.00 0.04 -0.04 1.64 1.53 2k6gA8 LEU 475 HB3 -0.14 0.09 0.13 -0.04 1.64 1.68 2k6gA8 LEU 475 HG -0.63 0.04 -0.05 -0.04 1.64 0.96 2k6gA8 LEU 475 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 2k6gA8 LEU 475 HD23 -0.35 -0.00 -0.18 -0.04 0.89 0.32 2k6gA8 LEU 476 H -0.09 0.38 -0.12 -0.55 8.37 8.00 2k6gA8 LEU 476 HA -0.08 0.04 0.34 -0.75 4.35 3.90 2k6gA8 LEU 476 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 2k6gA8 LEU 476 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.58 2k6gA8 LEU 476 HG -0.08 0.23 0.10 -0.04 1.64 1.85 2k6gA8 LEU 476 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 2k6gA8 LEU 476 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.73 2k6gA8 ASN 477 H -0.05 0.60 -0.18 -0.55 8.53 8.35 2k6gA8 ASN 477 HA -0.02 0.01 0.32 -0.75 4.76 4.32 2k6gA8 ASN 477 HB2 -0.03 0.05 0.04 -0.04 2.88 2.90 2k6gA8 ASN 477 HB3 -0.05 0.16 0.14 -0.04 2.79 3.00 2k6gA8 ASN 477 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.81 2k6gA8 ASN 477 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.66 2k6gA8 LEU 478 H -0.04 0.45 -0.28 -0.55 8.37 7.95 2k6gA8 LEU 478 HA 0.00 0.04 0.34 -0.75 4.35 3.98 2k6gA8 LEU 478 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 2k6gA8 LEU 478 HB3 0.05 0.02 -0.01 -0.04 1.64 1.65 2k6gA8 LEU 478 HG -0.13 0.29 0.12 -0.04 1.64 1.88 2k6gA8 LEU 478 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.54 2k6gA8 LEU 478 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2k6gA8 ILE 479 H -0.00 0.38 -0.22 -0.55 8.25 7.85 2k6gA8 ILE 479 HA 0.10 0.10 0.43 -0.75 4.18 4.05 2k6gA8 ILE 479 HB -0.01 0.09 0.18 -0.04 1.89 2.12 2k6gA8 ILE 479 HG12 0.16 0.06 0.00 -0.04 1.49 1.67 2k6gA8 ILE 479 HG13 -0.04 0.15 0.03 -0.04 1.21 1.31 2k6gA8 ILE 479 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.89 2k6gA8 ILE 479 HD13 -0.33 -0.03 -0.10 -0.04 0.88 0.39 2k6gA8 ARG 480 H 0.01 0.68 -0.11 -0.55 8.46 8.49 2k6gA8 ARG 480 HA 0.02 -0.08 0.48 -0.75 4.34 4.02 2k6gA8 ARG 480 HB2 0.00 -0.05 0.05 -0.04 1.90 1.87 2k6gA8 ARG 480 HB3 0.00 0.09 0.02 -0.04 1.80 1.88 2k6gA8 ARG 480 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.56 2k6gA8 ARG 480 HG3 0.00 0.08 -0.05 -0.04 1.67 1.66 2k6gA8 ARG 480 HD2 0.01 -0.10 0.08 -0.04 3.22 3.17 2k6gA8 ARG 480 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 2k6gA8 ASN 481 H 0.02 0.33 -0.38 -0.55 8.53 7.96 2k6gA8 ASN 481 HA 0.01 -0.01 0.28 -0.75 4.76 4.28 2k6gA8 ASN 481 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2k6gA8 ASN 481 HB3 0.02 0.15 0.11 -0.04 2.79 3.03 2k6gA8 ASN 481 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 2k6gA8 ASN 481 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 2k6gA8 LEU 482 H 0.02 0.16 -0.47 -0.55 8.37 7.55 2k6gA8 LEU 482 HA 0.01 0.12 0.58 -0.75 4.35 4.32 2k6gA8 LEU 482 HB2 0.02 -0.02 0.14 -0.04 1.64 1.74 2k6gA8 LEU 482 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2k6gA8 LEU 482 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 2k6gA8 LEU 482 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2k6gA8 LEU 482 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 2k6gA8 GLU 483 H 0.02 0.06 -0.09 -0.55 8.60 8.04 2k6gA8 GLU 483 HA 0.01 0.26 0.72 -0.75 4.29 4.52 2k6gA8 GLU 483 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 2k6gA8 GLU 483 HB3 0.00 0.03 -0.15 -0.04 1.99 1.83 2k6gA8 GLU 483 HG2 0.00 -0.09 -0.07 -0.04 2.34 2.14 2k6gA8 GLU 483 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31