============================================================================= 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 -3.023 11.705 16.229 -99.200 -91.000 TYR 8 0.840 -2.105 10.282 10.123 -99.200 -91.000 TYR 11 0.840 1.212 12.949 6.549 -99.200 -91.000 PHE 38 1.000 -2.539 -6.998 -0.074 -99.200 -91.000 TYR 59 0.840 -12.189 -8.825 -0.217 -99.200 -91.000 TYR 73 0.840 1.675 -8.598 -3.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6gA17 LYS 375 HA 0.01 0.00 0.19 -0.75 4.32 3.77 2k6gA17 LYS 375 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 2k6gA17 LYS 375 HB3 -0.00 -0.12 0.07 -0.04 1.79 1.69 2k6gA17 LYS 375 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 2k6gA17 LYS 375 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2k6gA17 LYS 375 HD2 0.00 0.03 -0.01 -0.04 1.69 1.66 2k6gA17 LYS 375 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2k6gA17 LYS 375 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2k6gA17 LYS 375 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2k6gA17 ARG 376 H -0.05 0.09 -0.07 -0.55 8.46 7.88 2k6gA17 ARG 376 HA -0.11 0.09 0.43 -0.75 4.34 3.99 2k6gA17 ARG 376 HB2 -0.04 0.18 -0.05 -0.04 1.90 1.95 2k6gA17 ARG 376 HB3 -0.05 -0.09 0.06 -0.04 1.80 1.68 2k6gA17 ARG 376 HG2 -0.09 -0.04 -0.20 -0.04 1.67 1.30 2k6gA17 ARG 376 HG3 -0.07 0.02 0.07 -0.04 1.67 1.64 2k6gA17 ARG 376 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 2k6gA17 ARG 376 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2k6gA17 THR 377 H -0.06 0.21 0.14 -0.55 8.28 8.02 2k6gA17 THR 377 HA -0.25 0.14 0.90 -0.75 4.39 4.42 2k6gA17 THR 377 HB -0.01 0.03 0.18 -0.04 4.32 4.48 2k6gA17 THR 377 HG23 0.10 0.02 -0.04 -0.04 1.22 1.25 2k6gA17 ASN 378 H -0.31 0.14 0.16 -0.55 8.53 7.96 2k6gA17 ASN 378 HA 0.05 0.17 0.36 -0.75 4.76 4.58 2k6gA17 ASN 378 HB2 0.00 0.28 0.14 -0.04 2.88 3.27 2k6gA17 ASN 378 HB3 -0.00 -0.12 -0.00 -0.04 2.79 2.62 2k6gA17 ASN 378 HD21 0.03 0.13 0.13 -0.04 7.03 7.27 2k6gA17 ASN 378 HD22 0.04 0.03 0.06 -0.04 7.74 7.82 2k6gA17 TYR 379 H -0.23 0.19 0.14 -0.55 8.29 7.84 2k6gA17 TYR 379 HA 0.06 0.02 0.43 -0.75 4.56 4.32 2k6gA17 TYR 379 HB2 0.00 0.21 -0.04 -0.04 3.06 3.18 2k6gA17 TYR 379 HB3 0.01 0.05 0.08 -0.04 2.98 3.09 2k6gA17 TYR 379 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.98 2k6gA17 TYR 379 HE2 -0.18 0.03 0.02 -0.04 6.85 6.69 2k6gA17 GLN 380 H 0.13 0.57 -0.49 -0.55 8.47 8.14 2k6gA17 GLN 380 HA 0.11 0.15 0.55 -0.75 4.36 4.41 2k6gA17 GLN 380 HB2 0.07 -0.05 0.05 -0.04 2.15 2.18 2k6gA17 GLN 380 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 2k6gA17 GLN 380 HG2 0.07 0.02 0.07 -0.04 2.40 2.51 2k6gA17 GLN 380 HG3 0.08 0.15 0.14 -0.04 2.39 2.71 2k6gA17 GLN 380 HE21 0.03 0.01 0.03 -0.04 6.97 7.01 2k6gA17 GLN 380 HE22 0.05 0.03 0.06 -0.04 7.69 7.78 2k6gA17 ALA 381 H 0.10 0.07 -0.18 -0.55 8.40 7.84 2k6gA17 ALA 381 HA 0.10 0.16 0.40 -0.75 4.34 4.25 2k6gA17 ALA 381 HB3 0.13 0.03 0.00 -0.04 1.41 1.53 2k6gA17 TYR 382 H 0.23 -0.04 -0.39 -0.55 8.29 7.54 2k6gA17 TYR 382 HA 0.08 0.08 0.31 -0.75 4.56 4.28 2k6gA17 TYR 382 HB2 -0.14 -0.15 0.13 -0.04 3.06 2.85 2k6gA17 TYR 382 HB3 0.06 0.20 0.05 -0.04 2.98 3.26 2k6gA17 TYR 382 HD2 -0.18 0.01 -0.02 -0.04 7.15 6.91 2k6gA17 TYR 382 HE2 -0.19 0.02 0.01 -0.04 6.85 6.65 2k6gA17 ARG 383 H 0.19 0.33 -0.61 -0.55 8.46 7.82 2k6gA17 ARG 383 HA 0.10 -0.00 0.41 -0.75 4.34 4.10 2k6gA17 ARG 383 HB2 0.11 0.04 0.16 -0.04 1.90 2.17 2k6gA17 ARG 383 HB3 0.08 0.21 0.14 -0.04 1.80 2.18 2k6gA17 ARG 383 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 2k6gA17 ARG 383 HG3 0.04 -0.03 -0.05 -0.04 1.67 1.59 2k6gA17 ARG 383 HD2 0.04 0.02 0.05 -0.04 3.22 3.29 2k6gA17 ARG 383 HD3 0.07 -0.10 0.12 -0.04 3.22 3.27 2k6gA17 SER 384 H 0.09 0.42 -0.29 -0.55 8.46 8.13 2k6gA17 SER 384 HA -0.02 0.09 0.25 -0.75 4.49 4.06 2k6gA17 SER 384 HB2 -0.10 0.12 0.07 -0.04 3.95 3.99 2k6gA17 SER 384 HB3 -0.10 0.00 0.05 -0.04 3.93 3.84 2k6gA17 TYR 385 H 0.15 0.28 -0.45 -0.55 8.29 7.72 2k6gA17 TYR 385 HA -0.11 0.09 0.55 -0.75 4.56 4.33 2k6gA17 TYR 385 HB2 -0.55 0.19 0.17 -0.04 3.06 2.83 2k6gA17 TYR 385 HB3 -0.27 -0.06 0.04 -0.04 2.98 2.65 2k6gA17 TYR 385 HD2 -0.15 0.01 0.04 -0.04 7.15 7.02 2k6gA17 TYR 385 HE2 -0.02 -0.05 -0.15 -0.04 6.85 6.59 2k6gA17 LEU 386 H -0.02 0.34 -0.14 -0.55 8.37 8.01 2k6gA17 LEU 386 HA -0.02 0.04 0.55 -0.75 4.35 4.17 2k6gA17 LEU 386 HB2 0.02 0.12 0.22 -0.04 1.64 1.96 2k6gA17 LEU 386 HB3 0.02 -0.12 0.13 -0.04 1.64 1.63 2k6gA17 LEU 386 HG -0.13 0.32 0.12 -0.04 1.64 1.91 2k6gA17 LEU 386 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 2k6gA17 LEU 386 HD23 -0.08 -0.04 -0.04 -0.04 0.89 0.69 2k6gA17 ASN 387 H 0.00 0.78 0.12 -0.55 8.53 8.89 2k6gA17 ASN 387 HA -0.00 0.06 0.51 -0.75 4.76 4.57 2k6gA17 ASN 387 HB2 0.00 0.12 0.09 -0.04 2.88 3.06 2k6gA17 ASN 387 HB3 -0.00 0.02 0.20 -0.04 2.79 2.97 2k6gA17 ASN 387 HD21 0.02 -0.03 0.02 -0.04 7.03 6.99 2k6gA17 ASN 387 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2k6gA17 ARG 388 H -0.02 0.09 -1.29 -0.55 8.46 6.68 2k6gA17 ARG 388 HA -0.04 0.10 0.57 -0.75 4.34 4.22 2k6gA17 ARG 388 HB2 -0.07 0.24 0.15 -0.04 1.90 2.18 2k6gA17 ARG 388 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.68 2k6gA17 ARG 388 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.58 2k6gA17 ARG 388 HG3 -0.09 0.02 0.10 -0.04 1.67 1.66 2k6gA17 ARG 388 HD2 -0.15 0.00 0.09 -0.04 3.22 3.13 2k6gA17 ARG 388 HD3 -0.06 -0.09 0.07 -0.04 3.22 3.11 2k6gA17 GLU 389 H -0.01 0.16 -0.10 -0.55 8.60 8.10 2k6gA17 GLU 389 HA -0.01 0.03 0.43 -0.75 4.29 3.99 2k6gA17 GLU 389 HB2 -0.01 0.04 0.00 -0.04 2.09 2.09 2k6gA17 GLU 389 HB3 -0.01 -0.18 0.03 -0.04 1.99 1.79 2k6gA17 GLU 389 HG2 -0.01 0.22 0.16 -0.04 2.34 2.68 2k6gA17 GLU 389 HG3 -0.00 0.07 0.07 -0.04 2.34 2.44 2k6gA17 GLY 390 H -0.01 0.66 0.26 -0.55 8.43 8.79 2k6gA17 GLY 390 HA2 -0.01 0.27 0.95 -0.51 4.01 4.70 2k6gA17 GLY 390 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2k6gA17 PRO 391 HA -0.01 -0.20 0.37 -0.51 4.44 4.10 2k6gA17 PRO 391 HB2 -0.00 0.10 0.12 -0.04 2.28 2.46 2k6gA17 PRO 391 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 2k6gA17 PRO 391 HG2 -0.00 0.10 0.06 -0.04 2.03 2.14 2k6gA17 PRO 391 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2k6gA17 PRO 391 HD2 -0.01 0.41 -0.03 -0.04 3.68 4.01 2k6gA17 PRO 391 HD3 -0.00 -0.04 -0.12 -0.04 3.65 3.44 2k6gA17 LYS 392 H -0.01 -0.06 0.22 -0.55 8.42 8.03 2k6gA17 LYS 392 HA -0.01 0.28 0.91 -0.75 4.32 4.75 2k6gA17 LYS 392 HB2 -0.01 -0.25 0.22 -0.04 1.87 1.80 2k6gA17 LYS 392 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2k6gA17 LYS 392 HG2 -0.01 0.40 0.01 -0.04 1.46 1.82 2k6gA17 LYS 392 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 2k6gA17 LYS 392 HD2 -0.01 0.07 0.04 -0.04 1.69 1.76 2k6gA17 LYS 392 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2k6gA17 LYS 392 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2k6gA17 LYS 392 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2k6gA17 ALA 393 H -0.01 0.08 0.16 -0.55 8.40 8.09 2k6gA17 ALA 393 HA -0.01 0.32 0.74 -0.75 4.34 4.64 2k6gA17 ALA 393 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2k6gA17 LEU 394 H -0.01 0.07 -0.32 -0.55 8.37 7.56 2k6gA17 LEU 394 HA -0.01 0.09 0.47 -0.75 4.35 4.14 2k6gA17 LEU 394 HB2 -0.01 -0.13 0.05 -0.04 1.64 1.52 2k6gA17 LEU 394 HB3 -0.01 0.11 0.10 -0.04 1.64 1.81 2k6gA17 LEU 394 HG -0.00 0.10 -0.15 -0.04 1.64 1.55 2k6gA17 LEU 394 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2k6gA17 LEU 394 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 2k6gA17 GLY 395 H -0.01 0.32 0.29 -0.55 8.43 8.48 2k6gA17 GLY 395 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 2k6gA17 GLY 395 HA3 -0.00 0.19 0.67 -0.51 4.01 4.36 2k6gA17 SER 396 H -0.01 0.26 -0.58 -0.55 8.46 7.58 2k6gA17 SER 396 HA -0.01 0.17 0.68 -0.75 4.49 4.58 2k6gA17 SER 396 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 2k6gA17 SER 396 HB3 -0.01 0.00 0.03 -0.04 3.93 3.92 2k6gA17 LYS 397 H -0.01 0.42 0.23 -0.55 8.42 8.50 2k6gA17 LYS 397 HA -0.01 0.22 0.83 -0.75 4.32 4.61 2k6gA17 LYS 397 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2k6gA17 LYS 397 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.65 2k6gA17 LYS 397 HG2 -0.01 0.09 -0.06 -0.04 1.46 1.44 2k6gA17 LYS 397 HG3 -0.01 -0.04 -0.16 -0.04 1.46 1.21 2k6gA17 LYS 397 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 2k6gA17 LYS 397 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2k6gA17 LYS 397 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 2k6gA17 LYS 397 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2k6gA17 GLU 398 H -0.02 0.38 -0.02 -0.55 8.60 8.40 2k6gA17 GLU 398 HA -0.03 -0.06 0.37 -0.75 4.29 3.81 2k6gA17 GLU 398 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 2k6gA17 GLU 398 HB3 -0.02 0.02 -0.12 -0.04 1.99 1.83 2k6gA17 GLU 398 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 2k6gA17 GLU 398 HG3 -0.01 0.10 -0.16 -0.04 2.34 2.23 2k6gA17 ILE 399 H -0.06 0.04 0.04 -0.55 8.25 7.72 2k6gA17 ILE 399 HA -0.11 0.02 0.39 -0.75 4.18 3.72 2k6gA17 ILE 399 HB -0.01 0.10 -0.06 -0.04 1.89 1.88 2k6gA17 ILE 399 HG12 -0.03 -0.14 -0.18 -0.04 1.49 1.10 2k6gA17 ILE 399 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.13 2k6gA17 ILE 399 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 2k6gA17 ILE 399 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.80 2k6gA17 PRO 400 HA -0.01 0.11 0.33 -0.51 4.44 4.35 2k6gA17 PRO 400 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2k6gA17 PRO 400 HB3 -0.05 0.01 0.05 -0.04 2.02 2.00 2k6gA17 PRO 400 HG2 -0.17 0.04 -0.03 -0.04 2.03 1.83 2k6gA17 PRO 400 HG3 -0.15 0.03 0.01 -0.04 2.03 1.88 2k6gA17 PRO 400 HD2 -0.24 0.11 0.16 -0.04 3.68 3.67 2k6gA17 PRO 400 HD3 -0.12 0.03 0.09 -0.04 3.65 3.60 2k6gA17 LYS 401 H 0.02 0.11 0.09 -0.55 8.42 8.08 2k6gA17 LYS 401 HA 0.06 0.19 0.42 -0.75 4.32 4.24 2k6gA17 LYS 401 HB2 0.02 -0.02 0.14 -0.04 1.87 1.96 2k6gA17 LYS 401 HB3 0.02 0.05 0.20 -0.04 1.79 2.02 2k6gA17 LYS 401 HG2 0.02 0.09 -0.02 -0.04 1.46 1.51 2k6gA17 LYS 401 HG3 0.01 -0.08 0.07 -0.04 1.46 1.42 2k6gA17 LYS 401 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2k6gA17 LYS 401 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2k6gA17 LYS 401 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2k6gA17 LYS 401 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 2k6gA17 GLY 402 H 0.18 0.13 -0.74 -0.55 8.43 7.46 2k6gA17 GLY 402 HA2 0.06 0.09 0.19 -0.51 4.01 3.84 2k6gA17 GLY 402 HA3 0.17 -0.05 0.22 -0.51 4.01 3.85 2k6gA17 ALA 403 H 0.07 0.17 0.10 -0.55 8.40 8.19 2k6gA17 ALA 403 HA -0.13 0.24 1.00 -0.75 4.34 4.70 2k6gA17 ALA 403 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2k6gA17 GLU 404 H -0.25 0.22 0.15 -0.55 8.60 8.17 2k6gA17 GLU 404 HA -0.83 0.09 0.23 -0.75 4.29 3.03 2k6gA17 GLU 404 HB2 -0.15 -0.04 0.08 -0.04 2.09 1.93 2k6gA17 GLU 404 HB3 -0.17 0.13 0.05 -0.04 1.99 1.96 2k6gA17 GLU 404 HG2 -0.18 -0.04 0.11 -0.04 2.34 2.19 2k6gA17 GLU 404 HG3 -0.11 0.01 0.04 -0.04 2.34 2.24 2k6gA17 ASN 405 H -0.15 0.02 -0.21 -0.55 8.53 7.65 2k6gA17 ASN 405 HA -0.04 0.21 0.68 -0.75 4.76 4.85 2k6gA17 ASN 405 HB2 -0.01 0.06 0.13 -0.04 2.88 3.02 2k6gA17 ASN 405 HB3 -0.04 -0.02 0.06 -0.04 2.79 2.75 2k6gA17 ASN 405 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.96 2k6gA17 ASN 405 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 2k6gA17 CYS 406 H -0.11 0.37 -0.43 -0.55 8.50 7.79 2k6gA17 CYS 406 HA 0.04 0.05 0.32 -0.75 4.58 4.23 2k6gA17 CYS 406 HB2 0.05 -0.08 0.18 -0.04 2.97 3.07 2k6gA17 CYS 406 HB3 0.22 0.05 0.15 -0.04 2.97 3.35 2k6gA17 LEU 407 H 0.14 0.39 -0.16 -0.55 8.37 8.19 2k6gA17 LEU 407 HA 0.23 0.16 0.71 -0.75 4.35 4.70 2k6gA17 LEU 407 HB2 0.13 0.11 -0.14 -0.04 1.64 1.70 2k6gA17 LEU 407 HB3 0.20 -0.09 -0.01 -0.04 1.64 1.70 2k6gA17 LEU 407 HG 0.10 -0.01 -0.11 -0.04 1.64 1.58 2k6gA17 LEU 407 HD13 -0.52 -0.03 -0.10 -0.04 0.93 0.24 2k6gA17 LEU 407 HD23 -0.10 0.02 -0.26 -0.04 0.89 0.51 2k6gA17 GLU 408 H 0.08 0.20 -0.48 -0.55 8.60 7.86 2k6gA17 GLU 408 HA 0.08 0.27 0.38 -0.75 4.29 4.26 2k6gA17 GLU 408 HB2 0.03 0.03 0.18 -0.04 2.09 2.28 2k6gA17 GLU 408 HB3 0.03 0.14 0.25 -0.04 1.99 2.37 2k6gA17 GLU 408 HG2 0.03 -0.02 -0.14 -0.04 2.34 2.17 2k6gA17 GLU 408 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 2k6gA17 GLY 409 H 0.08 0.35 0.31 -0.55 8.43 8.62 2k6gA17 GLY 409 HA2 0.04 -0.07 0.35 -0.51 4.01 3.82 2k6gA17 GLY 409 HA3 0.05 0.21 0.95 -0.51 4.01 4.72 2k6gA17 LEU 410 H 0.11 0.43 0.08 -0.55 8.37 8.45 2k6gA17 LEU 410 HA 0.02 0.24 1.08 -0.75 4.35 4.93 2k6gA17 LEU 410 HB2 -0.07 0.12 0.29 -0.04 1.64 1.94 2k6gA17 LEU 410 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.49 2k6gA17 LEU 410 HG 0.12 -0.01 -0.18 -0.04 1.64 1.53 2k6gA17 LEU 410 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2k6gA17 LEU 410 HD23 0.18 0.00 -0.21 -0.04 0.89 0.83 2k6gA17 ILE 411 H -0.09 0.70 0.45 -0.55 8.25 8.76 2k6gA17 ILE 411 HA 0.10 0.14 1.11 -0.75 4.18 4.77 2k6gA17 ILE 411 HB -0.04 -0.15 0.09 -0.04 1.89 1.75 2k6gA17 ILE 411 HG12 -0.02 0.37 -0.01 -0.04 1.49 1.79 2k6gA17 ILE 411 HG13 0.00 -0.16 -0.17 -0.04 1.21 0.84 2k6gA17 ILE 411 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.73 2k6gA17 ILE 411 HD13 0.03 -0.02 -0.29 -0.04 0.88 0.56 2k6gA17 PHE 412 H 0.22 0.87 0.42 -0.55 8.34 9.30 2k6gA17 PHE 412 HA 0.08 0.33 1.01 -0.75 4.62 5.29 2k6gA17 PHE 412 HB2 0.03 0.01 0.02 -0.04 3.15 3.17 2k6gA17 PHE 412 HB3 0.03 -0.10 -0.10 -0.04 3.06 2.85 2k6gA17 PHE 412 HD2 0.04 -0.03 -0.21 -0.04 7.28 7.04 2k6gA17 PHE 412 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.19 2k6gA17 PHE 412 HZ -0.11 0.04 -0.09 -0.04 7.32 7.11 2k6gA17 VAL 413 H 0.12 0.52 0.24 -0.55 8.24 8.57 2k6gA17 VAL 413 HA 0.09 0.23 1.02 -0.75 4.13 4.71 2k6gA17 VAL 413 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 2k6gA17 VAL 413 HG13 0.04 0.02 -0.29 -0.04 0.97 0.70 2k6gA17 VAL 413 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.60 2k6gA17 ILE 414 H 0.07 0.25 0.09 -0.55 8.25 8.11 2k6gA17 ILE 414 HA 0.07 0.31 1.21 -0.75 4.18 5.02 2k6gA17 ILE 414 HB 0.06 -0.00 -0.08 -0.04 1.89 1.82 2k6gA17 ILE 414 HG12 0.03 -0.00 -0.31 -0.04 1.49 1.16 2k6gA17 ILE 414 HG13 0.03 0.06 -0.03 -0.04 1.21 1.23 2k6gA17 ILE 414 HG23 0.04 -0.01 0.03 -0.04 0.93 0.94 2k6gA17 ILE 414 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 2k6gA17 THR 415 H 0.04 0.93 0.40 -0.55 8.28 9.11 2k6gA17 THR 415 HA 0.03 0.11 0.69 -0.75 4.39 4.47 2k6gA17 THR 415 HB 0.04 0.10 -0.18 -0.04 4.32 4.23 2k6gA17 THR 415 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2k6gA17 GLY 416 H 0.03 0.15 0.06 -0.55 8.43 8.12 2k6gA17 GLY 416 HA2 0.01 0.24 0.16 -0.51 4.01 3.92 2k6gA17 GLY 416 HA3 0.02 0.03 0.10 -0.51 4.01 3.64 2k6gA17 VAL 417 H -0.00 0.68 0.24 -0.55 8.24 8.62 2k6gA17 VAL 417 HA -0.00 0.02 0.42 -0.75 4.13 3.81 2k6gA17 VAL 417 HB -0.01 0.02 0.20 -0.04 2.12 2.29 2k6gA17 VAL 417 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 2k6gA17 VAL 417 HG23 -0.02 0.07 0.07 -0.04 0.95 1.02 2k6gA17 LEU 418 H 0.00 0.23 0.25 -0.55 8.37 8.30 2k6gA17 LEU 418 HA 0.00 0.11 0.65 -0.75 4.35 4.36 2k6gA17 LEU 418 HB2 -0.01 -0.16 0.05 -0.04 1.64 1.49 2k6gA17 LEU 418 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 2k6gA17 LEU 418 HG 0.00 0.16 0.05 -0.04 1.64 1.82 2k6gA17 LEU 418 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2k6gA17 LEU 418 HD23 0.01 -0.05 -0.05 -0.04 0.89 0.77 2k6gA17 GLU 419 H -0.01 -0.01 -0.14 -0.55 8.60 7.90 2k6gA17 GLU 419 HA -0.01 0.14 0.23 -0.75 4.29 3.89 2k6gA17 GLU 419 HB2 -0.01 0.32 0.41 -0.04 2.09 2.77 2k6gA17 GLU 419 HB3 -0.01 -0.15 -0.01 -0.04 1.99 1.78 2k6gA17 GLU 419 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2k6gA17 GLU 419 HG3 -0.01 0.04 0.08 -0.04 2.34 2.42 2k6gA17 SER 420 H -0.01 0.21 -0.05 -0.55 8.46 8.06 2k6gA17 SER 420 HA -0.01 0.10 0.47 -0.75 4.49 4.30 2k6gA17 SER 420 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 2k6gA17 SER 420 HB3 -0.01 0.48 -0.52 -0.04 3.93 3.83 2k6gA17 ILE 421 H -0.01 0.30 0.03 -0.55 8.25 8.03 2k6gA17 ILE 421 HA -0.01 0.06 0.32 -0.75 4.18 3.80 2k6gA17 ILE 421 HB -0.02 -0.09 -0.14 -0.04 1.89 1.60 2k6gA17 ILE 421 HG12 -0.03 -0.03 0.10 -0.04 1.49 1.50 2k6gA17 ILE 421 HG13 -0.02 0.15 0.18 -0.04 1.21 1.48 2k6gA17 ILE 421 HG23 -0.01 0.05 -0.23 -0.04 0.93 0.69 2k6gA17 ILE 421 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2k6gA17 GLU 422 H -0.01 0.17 0.11 -0.55 8.60 8.33 2k6gA17 GLU 422 HA 0.00 0.23 0.84 -0.75 4.29 4.61 2k6gA17 GLU 422 HB2 -0.00 0.02 0.19 -0.04 2.09 2.25 2k6gA17 GLU 422 HB3 0.01 -0.07 0.09 -0.04 1.99 1.97 2k6gA17 GLU 422 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2k6gA17 GLU 422 HG3 0.01 0.09 0.04 -0.04 2.34 2.43 2k6gA17 ARG 423 H 0.01 0.28 0.22 -0.55 8.46 8.42 2k6gA17 ARG 423 HA 0.01 0.10 0.34 -0.75 4.34 4.04 2k6gA17 ARG 423 HB2 0.04 0.00 0.12 -0.04 1.90 2.02 2k6gA17 ARG 423 HB3 0.03 0.07 0.08 -0.04 1.80 1.94 2k6gA17 ARG 423 HG2 0.01 0.01 0.14 -0.04 1.67 1.79 2k6gA17 ARG 423 HG3 0.02 0.07 0.04 -0.04 1.67 1.75 2k6gA17 ARG 423 HD2 0.02 0.06 -0.04 -0.04 3.22 3.21 2k6gA17 ARG 423 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.04 2k6gA17 ASP 424 H 0.02 0.08 -0.26 -0.55 8.40 7.69 2k6gA17 ASP 424 HA 0.02 0.12 0.36 -0.75 4.63 4.38 2k6gA17 ASP 424 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2k6gA17 ASP 424 HB3 0.01 0.09 0.02 -0.04 2.70 2.78 2k6gA17 GLU 425 H -0.00 0.26 -0.41 -0.55 8.60 7.90 2k6gA17 GLU 425 HA -0.02 0.13 0.33 -0.75 4.29 3.98 2k6gA17 GLU 425 HB2 -0.02 0.07 0.09 -0.04 2.09 2.18 2k6gA17 GLU 425 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 2k6gA17 GLU 425 HG2 -0.01 -0.14 0.08 -0.04 2.34 2.23 2k6gA17 GLU 425 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 2k6gA17 ALA 426 H -0.02 0.27 -0.25 -0.55 8.40 7.86 2k6gA17 ALA 426 HA -0.08 0.08 0.46 -0.75 4.34 4.06 2k6gA17 ALA 426 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 2k6gA17 LYS 427 H -0.01 0.62 -0.03 -0.55 8.42 8.45 2k6gA17 LYS 427 HA 0.00 0.04 0.30 -0.75 4.32 3.91 2k6gA17 LYS 427 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 2k6gA17 LYS 427 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2k6gA17 LYS 427 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 2k6gA17 LYS 427 HG3 0.02 0.17 0.09 -0.04 1.46 1.70 2k6gA17 LYS 427 HD2 0.04 0.05 -0.03 -0.04 1.69 1.70 2k6gA17 LYS 427 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.60 2k6gA17 LYS 427 HE2 0.04 -0.11 -0.28 -0.04 2.99 2.60 2k6gA17 LYS 427 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2k6gA17 SER 428 H -0.01 0.54 -0.19 -0.55 8.46 8.25 2k6gA17 SER 428 HA 0.01 0.04 0.31 -0.75 4.49 4.09 2k6gA17 SER 428 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2k6gA17 SER 428 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2k6gA17 LEU 429 H -0.06 0.27 -0.49 -0.55 8.37 7.55 2k6gA17 LEU 429 HA -0.11 0.04 0.39 -0.75 4.35 3.92 2k6gA17 LEU 429 HB2 -0.13 0.25 0.26 -0.04 1.64 1.98 2k6gA17 LEU 429 HB3 -0.20 0.07 0.20 -0.04 1.64 1.68 2k6gA17 LEU 429 HG -0.28 -0.06 0.08 -0.04 1.64 1.35 2k6gA17 LEU 429 HD13 -0.22 -0.03 0.01 -0.04 0.93 0.65 2k6gA17 LEU 429 HD23 -0.82 0.00 -0.11 -0.04 0.89 -0.08 2k6gA17 ILE 430 H -0.10 0.66 -0.02 -0.55 8.25 8.24 2k6gA17 ILE 430 HA -0.15 0.01 0.24 -0.75 4.18 3.52 2k6gA17 ILE 430 HB -0.01 0.03 0.05 -0.04 1.89 1.92 2k6gA17 ILE 430 HG12 -0.37 -0.03 -0.07 -0.04 1.49 0.99 2k6gA17 ILE 430 HG13 -0.16 0.19 0.04 -0.04 1.21 1.24 2k6gA17 ILE 430 HG23 0.07 0.04 -0.36 -0.04 0.93 0.63 2k6gA17 ILE 430 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 2k6gA17 GLU 431 H 0.01 0.66 -0.09 -0.55 8.60 8.63 2k6gA17 GLU 431 HA 0.06 0.46 0.38 -0.75 4.29 4.42 2k6gA17 GLU 431 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 2k6gA17 GLU 431 HB3 0.04 -0.05 0.07 -0.04 1.99 2.00 2k6gA17 GLU 431 HG2 0.04 0.05 0.09 -0.04 2.34 2.49 2k6gA17 GLU 431 HG3 0.03 0.13 0.11 -0.04 2.34 2.56 2k6gA17 ARG 432 H 0.06 0.39 -0.33 -0.55 8.46 8.04 2k6gA17 ARG 432 HA 0.07 0.01 0.53 -0.75 4.34 4.19 2k6gA17 ARG 432 HB2 0.08 -0.06 0.15 -0.04 1.90 2.03 2k6gA17 ARG 432 HB3 0.18 0.15 0.24 -0.04 1.80 2.32 2k6gA17 ARG 432 HG2 0.18 0.02 -0.22 -0.04 1.67 1.60 2k6gA17 ARG 432 HG3 0.07 -0.06 0.06 -0.04 1.67 1.70 2k6gA17 ARG 432 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.21 2k6gA17 ARG 432 HD3 0.21 0.00 -0.02 -0.04 3.22 3.37 2k6gA17 TYR 433 H 0.25 0.46 -0.20 -0.55 8.29 8.25 2k6gA17 TYR 433 HA -0.01 0.25 0.64 -0.75 4.56 4.68 2k6gA17 TYR 433 HB2 -0.07 0.08 0.11 -0.04 3.06 3.14 2k6gA17 TYR 433 HB3 -0.04 -0.28 0.17 -0.04 2.98 2.79 2k6gA17 TYR 433 HD2 -0.04 -0.06 -0.06 -0.04 7.15 6.94 2k6gA17 TYR 433 HE2 -0.03 -0.10 -0.10 -0.04 6.85 6.58 2k6gA17 GLY 434 H 0.09 0.26 -0.89 -0.55 8.43 7.34 2k6gA17 GLY 434 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2k6gA17 GLY 434 HA3 0.05 0.01 0.46 -0.51 4.01 4.02 2k6gA17 GLY 435 H 0.10 0.50 -0.24 -0.55 8.43 8.25 2k6gA17 GLY 435 HA2 0.15 0.31 0.88 -0.51 4.01 4.84 2k6gA17 GLY 435 HA3 0.19 -0.06 0.16 -0.51 4.01 3.79 2k6gA17 LYS 436 H 0.13 0.48 0.35 -0.55 8.42 8.83 2k6gA17 LYS 436 HA 0.07 0.15 0.84 -0.75 4.32 4.62 2k6gA17 LYS 436 HB2 0.05 0.06 0.01 -0.04 1.87 1.96 2k6gA17 LYS 436 HB3 0.07 0.04 0.13 -0.04 1.79 1.98 2k6gA17 LYS 436 HG2 0.05 -0.07 -0.34 -0.04 1.46 1.06 2k6gA17 LYS 436 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 2k6gA17 LYS 436 HD2 0.03 0.03 -0.05 -0.04 1.69 1.65 2k6gA17 LYS 436 HD3 0.03 0.04 -0.08 -0.04 1.68 1.62 2k6gA17 LYS 436 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 2k6gA17 LYS 436 HE3 0.02 -0.06 -0.15 -0.04 2.99 2.76 2k6gA17 VAL 437 H 0.06 0.23 0.15 -0.55 8.24 8.13 2k6gA17 VAL 437 HA 0.10 0.46 1.13 -0.75 4.13 5.07 2k6gA17 VAL 437 HB 0.09 0.02 -0.13 -0.04 2.12 2.06 2k6gA17 VAL 437 HG13 0.04 -0.03 0.06 -0.04 0.97 1.01 2k6gA17 VAL 437 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 2k6gA17 THR 438 H 0.06 0.37 0.23 -0.55 8.28 8.39 2k6gA17 THR 438 HA 0.04 0.23 0.91 -0.75 4.39 4.81 2k6gA17 THR 438 HB 0.03 0.07 -0.11 -0.04 4.32 4.27 2k6gA17 THR 438 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 2k6gA17 GLY 439 H 0.03 0.18 0.15 -0.55 8.43 8.24 2k6gA17 GLY 439 HA2 0.04 0.15 0.49 -0.51 4.01 4.18 2k6gA17 GLY 439 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 2k6gA17 ASN 440 H 0.02 0.12 -0.19 -0.55 8.53 7.93 2k6gA17 ASN 440 HA 0.02 0.08 0.68 -0.75 4.76 4.79 2k6gA17 ASN 440 HB2 0.01 0.01 -0.19 -0.04 2.88 2.67 2k6gA17 ASN 440 HB3 0.01 0.01 -0.03 -0.04 2.79 2.73 2k6gA17 ASN 440 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2k6gA17 ASN 440 HD22 0.00 0.00 -0.11 -0.04 7.74 7.60 2k6gA17 VAL 441 H 0.01 0.08 0.07 -0.55 8.24 7.85 2k6gA17 VAL 441 HA -0.00 -0.01 0.30 -0.75 4.13 3.67 2k6gA17 VAL 441 HB -0.01 -0.01 0.13 -0.04 2.12 2.20 2k6gA17 VAL 441 HG13 -0.03 0.05 -0.13 -0.04 0.97 0.82 2k6gA17 VAL 441 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 2k6gA17 SER 442 H -0.01 0.06 0.08 -0.55 8.46 8.04 2k6gA17 SER 442 HA -0.01 0.24 0.78 -0.75 4.49 4.75 2k6gA17 SER 442 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.83 2k6gA17 SER 442 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 2k6gA17 LYS 443 H -0.01 0.15 0.08 -0.55 8.42 8.08 2k6gA17 LYS 443 HA -0.02 0.13 0.33 -0.75 4.32 4.01 2k6gA17 LYS 443 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 2k6gA17 LYS 443 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.83 2k6gA17 LYS 443 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2k6gA17 LYS 443 HG3 -0.02 0.05 -0.20 -0.04 1.46 1.25 2k6gA17 LYS 443 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.66 2k6gA17 LYS 443 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2k6gA17 LYS 443 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2k6gA17 LYS 443 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2k6gA17 LYS 444 H -0.02 0.07 -0.08 -0.55 8.42 7.84 2k6gA17 LYS 444 HA -0.04 0.21 0.48 -0.75 4.32 4.21 2k6gA17 LYS 444 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.88 2k6gA17 LYS 444 HB3 -0.02 0.11 0.17 -0.04 1.79 2.01 2k6gA17 LYS 444 HG2 -0.02 -0.11 -0.06 -0.04 1.46 1.24 2k6gA17 LYS 444 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2k6gA17 LYS 444 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 2k6gA17 LYS 444 HD3 -0.03 0.04 -0.12 -0.04 1.68 1.53 2k6gA17 LYS 444 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.94 2k6gA17 LYS 444 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2k6gA17 THR 445 H -0.05 0.39 -0.73 -0.55 8.28 7.34 2k6gA17 THR 445 HA -0.05 0.04 0.36 -0.75 4.39 3.98 2k6gA17 THR 445 HB -0.08 0.02 0.03 -0.04 4.32 4.25 2k6gA17 THR 445 HG23 -0.06 -0.04 -0.21 -0.04 1.22 0.87 2k6gA17 ASN 446 H -0.14 0.12 -0.06 -0.55 8.53 7.90 2k6gA17 ASN 446 HA -0.28 0.02 0.33 -0.75 4.76 4.08 2k6gA17 ASN 446 HB2 -0.16 0.25 0.45 -0.04 2.88 3.38 2k6gA17 ASN 446 HB3 -0.31 -0.03 0.08 -0.04 2.79 2.49 2k6gA17 ASN 446 HD21 -0.08 0.24 -0.47 -0.04 7.03 6.68 2k6gA17 ASN 446 HD22 -0.05 -0.03 -0.13 -0.04 7.74 7.49 2k6gA17 TYR 447 H -0.24 0.38 -0.44 -0.55 8.29 7.44 2k6gA17 TYR 447 HA -0.12 0.17 0.91 -0.75 4.56 4.77 2k6gA17 TYR 447 HB2 -0.96 0.09 0.00 -0.04 3.06 2.15 2k6gA17 TYR 447 HB3 -0.10 -0.08 -0.11 -0.04 2.98 2.64 2k6gA17 TYR 447 HD2 -0.19 0.02 -0.07 -0.04 7.15 6.88 2k6gA17 TYR 447 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2k6gA17 LEU 448 H 0.07 0.40 0.10 -0.55 8.37 8.39 2k6gA17 LEU 448 HA 0.07 0.16 1.02 -0.75 4.35 4.84 2k6gA17 LEU 448 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 2k6gA17 LEU 448 HB3 0.02 0.04 -0.00 -0.04 1.64 1.66 2k6gA17 LEU 448 HG 0.04 -0.01 -0.45 -0.04 1.64 1.17 2k6gA17 LEU 448 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 2k6gA17 LEU 448 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 2k6gA17 VAL 449 H 0.11 0.86 0.31 -0.55 8.24 8.97 2k6gA17 VAL 449 HA 0.09 0.32 0.95 -0.75 4.13 4.74 2k6gA17 VAL 449 HB 0.08 -0.10 0.24 -0.04 2.12 2.30 2k6gA17 VAL 449 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 2k6gA17 VAL 449 HG23 0.19 0.00 -0.17 -0.04 0.95 0.93 2k6gA17 MET 450 H 0.05 0.64 0.16 -0.55 8.47 8.77 2k6gA17 MET 450 HA 0.03 0.39 0.90 -0.75 4.52 5.09 2k6gA17 MET 450 HB2 0.03 -0.04 -0.30 -0.04 2.15 1.80 2k6gA17 MET 450 HB3 0.03 0.04 0.02 -0.04 2.03 2.08 2k6gA17 MET 450 HG2 0.02 0.08 -0.38 -0.04 2.63 2.31 2k6gA17 MET 450 HG3 0.02 -0.13 -0.28 -0.04 2.56 2.14 2k6gA17 MET 450 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 2k6gA17 GLY 451 H 0.02 0.63 0.13 -0.55 8.43 8.67 2k6gA17 GLY 451 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 2k6gA17 GLY 451 HA3 0.01 -0.00 -0.26 -0.51 4.01 3.25 2k6gA17 ARG 452 H 0.01 -0.07 -0.21 -0.55 8.46 7.64 2k6gA17 ARG 452 HA 0.00 0.27 0.89 -0.75 4.34 4.75 2k6gA17 ARG 452 HB2 -0.00 0.14 -0.11 -0.04 1.90 1.89 2k6gA17 ARG 452 HB3 -0.01 -0.06 0.21 -0.04 1.80 1.91 2k6gA17 ARG 452 HG2 -0.01 -0.08 -0.13 -0.04 1.67 1.42 2k6gA17 ARG 452 HG3 -0.00 0.04 0.00 -0.04 1.67 1.66 2k6gA17 ARG 452 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2k6gA17 ARG 452 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 2k6gA17 ASP 453 H 0.01 0.48 0.05 -0.55 8.40 8.39 2k6gA17 ASP 453 HA -0.00 0.11 0.23 -0.75 4.63 4.21 2k6gA17 ASP 453 HB2 0.02 0.03 0.20 -0.04 2.71 2.91 2k6gA17 ASP 453 HB3 0.02 0.05 0.19 -0.04 2.70 2.91 2k6gA17 SER 454 H 0.01 0.19 0.09 -0.55 8.46 8.20 2k6gA17 SER 454 HA 0.01 0.25 0.60 -0.75 4.49 4.60 2k6gA17 SER 454 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2k6gA17 SER 454 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 2k6gA17 GLY 455 H 0.02 0.09 -0.43 -0.55 8.43 7.57 2k6gA17 GLY 455 HA2 0.02 0.10 0.48 -0.51 4.01 4.10 2k6gA17 GLY 455 HA3 0.03 0.04 0.32 -0.51 4.01 3.88 2k6gA17 GLN 456 H 0.01 0.34 0.32 -0.55 8.47 8.60 2k6gA17 GLN 456 HA 0.01 0.10 0.29 -0.75 4.36 4.00 2k6gA17 GLN 456 HB2 0.01 0.12 0.14 -0.04 2.15 2.37 2k6gA17 GLN 456 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 2k6gA17 GLN 456 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2k6gA17 GLN 456 HG3 0.00 0.06 0.02 -0.04 2.39 2.43 2k6gA17 GLN 456 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 2k6gA17 GLN 456 HE22 0.00 0.03 -0.13 -0.04 7.69 7.56 2k6gA17 SER 457 H 0.01 0.07 -0.26 -0.55 8.46 7.74 2k6gA17 SER 457 HA 0.00 0.12 0.22 -0.75 4.49 4.08 2k6gA17 SER 457 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 2k6gA17 SER 457 HB3 0.01 0.06 0.08 -0.04 3.93 4.03 2k6gA17 LYS 458 H 0.01 0.13 -0.23 -0.55 8.42 7.78 2k6gA17 LYS 458 HA 0.01 0.08 0.42 -0.75 4.32 4.08 2k6gA17 LYS 458 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 2k6gA17 LYS 458 HB3 0.02 0.03 0.10 -0.04 1.79 1.89 2k6gA17 LYS 458 HG2 0.02 0.23 0.09 -0.04 1.46 1.75 2k6gA17 LYS 458 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 2k6gA17 LYS 458 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 2k6gA17 LYS 458 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 2k6gA17 LYS 458 HE2 0.03 0.08 0.04 -0.04 2.99 3.10 2k6gA17 LYS 458 HE3 0.03 -0.11 0.05 -0.04 2.99 2.93 2k6gA17 SER 459 H 0.01 0.23 -0.25 -0.55 8.46 7.91 2k6gA17 SER 459 HA 0.00 0.05 0.31 -0.75 4.49 4.10 2k6gA17 SER 459 HB2 0.00 0.07 0.09 -0.04 3.95 4.08 2k6gA17 SER 459 HB3 0.01 0.03 0.01 -0.04 3.93 3.93 2k6gA17 ASP 460 H 0.00 0.69 -0.09 -0.55 8.40 8.46 2k6gA17 ASP 460 HA -0.00 0.03 0.28 -0.75 4.63 4.18 2k6gA17 ASP 460 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.68 2k6gA17 ASP 460 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2k6gA17 LYS 461 H -0.00 0.28 -0.40 -0.55 8.42 7.74 2k6gA17 LYS 461 HA -0.01 0.06 0.36 -0.75 4.32 3.97 2k6gA17 LYS 461 HB2 -0.01 0.09 0.14 -0.04 1.87 2.06 2k6gA17 LYS 461 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2k6gA17 LYS 461 HG2 -0.01 0.30 -0.26 -0.04 1.46 1.44 2k6gA17 LYS 461 HG3 -0.02 -0.01 -0.24 -0.04 1.46 1.16 2k6gA17 LYS 461 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 2k6gA17 LYS 461 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2k6gA17 LYS 461 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2k6gA17 LYS 461 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 2k6gA17 ALA 462 H -0.01 0.40 -0.08 -0.55 8.40 8.16 2k6gA17 ALA 462 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 2k6gA17 ALA 462 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2k6gA17 ALA 463 H -0.02 0.69 -0.15 -0.55 8.40 8.39 2k6gA17 ALA 463 HA -0.02 0.08 0.29 -0.75 4.34 3.93 2k6gA17 ALA 463 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.38 2k6gA17 ALA 464 H -0.02 0.39 -0.47 -0.55 8.40 7.75 2k6gA17 ALA 464 HA -0.02 0.05 0.53 -0.75 4.34 4.15 2k6gA17 ALA 464 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2k6gA17 LEU 465 H -0.03 0.33 -0.02 -0.55 8.37 8.10 2k6gA17 LEU 465 HA -0.04 0.07 0.52 -0.75 4.35 4.15 2k6gA17 LEU 465 HB2 -0.06 -0.01 0.19 -0.04 1.64 1.72 2k6gA17 LEU 465 HB3 -0.07 -0.03 0.06 -0.04 1.64 1.56 2k6gA17 LEU 465 HG -0.05 0.26 0.21 -0.04 1.64 2.02 2k6gA17 LEU 465 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 2k6gA17 LEU 465 HD23 -0.03 -0.05 0.00 -0.04 0.89 0.77 2k6gA17 GLY 466 H -0.05 0.37 -0.13 -0.55 8.43 8.08 2k6gA17 GLY 466 HA2 -0.04 0.05 0.20 -0.51 4.01 3.72 2k6gA17 GLY 466 HA3 -0.05 0.18 0.89 -0.51 4.01 4.51 2k6gA17 THR 467 H -0.08 0.27 0.11 -0.55 8.28 8.03 2k6gA17 THR 467 HA -0.22 0.14 0.52 -0.75 4.39 4.07 2k6gA17 THR 467 HB -0.08 -0.09 0.10 -0.04 4.32 4.22 2k6gA17 THR 467 HG23 -0.15 0.11 -0.33 -0.04 1.22 0.80 2k6gA17 LYS 468 H -0.14 0.20 0.24 -0.55 8.42 8.16 2k6gA17 LYS 468 HA -0.00 0.12 0.77 -0.75 4.32 4.45 2k6gA17 LYS 468 HB2 0.06 0.02 -0.03 -0.04 1.87 1.88 2k6gA17 LYS 468 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 2k6gA17 LYS 468 HG2 0.12 -0.05 0.12 -0.04 1.46 1.62 2k6gA17 LYS 468 HG3 0.12 -0.02 0.01 -0.04 1.46 1.53 2k6gA17 LYS 468 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.71 2k6gA17 LYS 468 HD3 -0.09 0.10 0.23 -0.04 1.68 1.88 2k6gA17 LYS 468 HE2 -0.11 0.05 0.06 -0.04 2.99 2.95 2k6gA17 LYS 468 HE3 -0.36 0.02 0.11 -0.04 2.99 2.72 2k6gA17 ILE 469 H 0.03 0.13 0.15 -0.55 8.25 8.02 2k6gA17 ILE 469 HA 0.06 0.21 0.64 -0.75 4.18 4.33 2k6gA17 ILE 469 HB 0.03 -0.03 0.18 -0.04 1.89 2.03 2k6gA17 ILE 469 HG12 0.01 0.02 0.09 -0.04 1.49 1.57 2k6gA17 ILE 469 HG13 0.02 -0.01 0.03 -0.04 1.21 1.19 2k6gA17 ILE 469 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.88 2k6gA17 ILE 469 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2k6gA17 ILE 470 H 0.10 0.68 0.48 -0.55 8.25 8.96 2k6gA17 ILE 470 HA 0.06 0.19 0.99 -0.75 4.18 4.68 2k6gA17 ILE 470 HB 0.05 -0.20 0.09 -0.04 1.89 1.79 2k6gA17 ILE 470 HG12 0.20 0.17 -0.12 -0.04 1.49 1.70 2k6gA17 ILE 470 HG13 0.12 -0.11 -0.24 -0.04 1.21 0.93 2k6gA17 ILE 470 HG23 0.13 0.07 -0.18 -0.04 0.93 0.91 2k6gA17 ILE 470 HD13 0.09 -0.00 -0.24 -0.04 0.88 0.69 2k6gA17 ASP 471 H 0.03 0.04 0.17 -0.55 8.40 8.09 2k6gA17 ASP 471 HA 0.02 0.22 0.63 -0.75 4.63 4.75 2k6gA17 ASP 471 HB2 0.01 -0.02 0.11 -0.04 2.71 2.76 2k6gA17 ASP 471 HB3 0.01 -0.23 0.24 -0.04 2.70 2.68 2k6gA17 GLU 472 H 0.00 0.25 0.14 -0.55 8.60 8.44 2k6gA17 GLU 472 HA -0.02 0.11 0.34 -0.75 4.29 3.96 2k6gA17 GLU 472 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 2k6gA17 GLU 472 HB3 -0.01 0.03 0.10 -0.04 1.99 2.06 2k6gA17 GLU 472 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 2k6gA17 GLU 472 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 2k6gA17 ASP 473 H -0.01 0.11 -0.10 -0.55 8.40 7.85 2k6gA17 ASP 473 HA -0.02 0.11 0.37 -0.75 4.63 4.34 2k6gA17 ASP 473 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 2k6gA17 ASP 473 HB3 -0.01 0.11 -0.06 -0.04 2.70 2.70 2k6gA17 GLY 474 H -0.00 -0.04 -0.31 -0.55 8.43 7.53 2k6gA17 GLY 474 HA2 -0.01 0.12 0.32 -0.51 4.01 3.93 2k6gA17 GLY 474 HA3 0.00 0.00 0.30 -0.51 4.01 3.80 2k6gA17 LEU 475 H -0.02 0.54 -0.17 -0.55 8.37 8.16 2k6gA17 LEU 475 HA -0.06 0.10 0.35 -0.75 4.35 3.98 2k6gA17 LEU 475 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.60 2k6gA17 LEU 475 HB3 -0.08 0.03 0.11 -0.04 1.64 1.67 2k6gA17 LEU 475 HG -0.28 0.04 -0.06 -0.04 1.64 1.30 2k6gA17 LEU 475 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.67 2k6gA17 LEU 475 HD23 -0.29 -0.01 -0.19 -0.04 0.89 0.36 2k6gA17 LEU 476 H -0.06 0.61 -0.06 -0.55 8.37 8.30 2k6gA17 LEU 476 HA -0.09 0.02 0.37 -0.75 4.35 3.89 2k6gA17 LEU 476 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 2k6gA17 LEU 476 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 2k6gA17 LEU 476 HG -0.06 0.16 0.07 -0.04 1.64 1.77 2k6gA17 LEU 476 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 2k6gA17 LEU 476 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 2k6gA17 ASN 477 H -0.04 0.54 -0.27 -0.55 8.53 8.22 2k6gA17 ASN 477 HA -0.02 -0.01 0.38 -0.75 4.76 4.36 2k6gA17 ASN 477 HB2 -0.01 0.00 0.05 -0.04 2.88 2.87 2k6gA17 ASN 477 HB3 -0.03 0.13 0.14 -0.04 2.79 2.98 2k6gA17 ASN 477 HD21 -0.02 0.07 -0.21 -0.04 7.03 6.84 2k6gA17 ASN 477 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 2k6gA17 LEU 478 H -0.06 0.44 -0.31 -0.55 8.37 7.89 2k6gA17 LEU 478 HA -0.02 0.07 0.48 -0.75 4.35 4.11 2k6gA17 LEU 478 HB2 -0.07 0.12 0.14 -0.04 1.64 1.79 2k6gA17 LEU 478 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 2k6gA17 LEU 478 HG -0.16 0.29 0.10 -0.04 1.64 1.82 2k6gA17 LEU 478 HD13 -0.55 -0.02 -0.05 -0.04 0.93 0.26 2k6gA17 LEU 478 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.67 2k6gA17 ILE 479 H -0.05 0.36 -0.17 -0.55 8.25 7.83 2k6gA17 ILE 479 HA 0.05 0.10 0.43 -0.75 4.18 3.99 2k6gA17 ILE 479 HB -0.05 0.06 0.14 -0.04 1.89 2.00 2k6gA17 ILE 479 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 2k6gA17 ILE 479 HG13 -0.14 0.16 0.01 -0.04 1.21 1.19 2k6gA17 ILE 479 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.89 2k6gA17 ILE 479 HD13 -0.39 -0.03 -0.09 -0.04 0.88 0.34 2k6gA17 ARG 480 H -0.01 0.74 -0.08 -0.55 8.46 8.55 2k6gA17 ARG 480 HA 0.01 -0.03 0.32 -0.75 4.34 3.90 2k6gA17 ARG 480 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 2k6gA17 ARG 480 HB3 -0.01 0.09 0.11 -0.04 1.80 1.96 2k6gA17 ARG 480 HG2 0.00 0.04 -0.12 -0.04 1.67 1.56 2k6gA17 ARG 480 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 2k6gA17 ARG 480 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2k6gA17 ARG 480 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.08 2k6gA17 ASN 481 H 0.00 0.29 -0.63 -0.55 8.53 7.65 2k6gA17 ASN 481 HA 0.01 -0.01 0.40 -0.75 4.76 4.41 2k6gA17 ASN 481 HB2 0.01 0.08 0.17 -0.04 2.88 3.09 2k6gA17 ASN 481 HB3 0.02 0.27 0.18 -0.04 2.79 3.21 2k6gA17 ASN 481 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 2k6gA17 ASN 481 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.65 2k6gA17 LEU 482 H 0.02 0.31 -0.27 -0.55 8.37 7.88 2k6gA17 LEU 482 HA 0.02 0.12 0.58 -0.75 4.35 4.31 2k6gA17 LEU 482 HB2 0.04 0.04 0.15 -0.04 1.64 1.82 2k6gA17 LEU 482 HB3 0.01 -0.09 0.16 -0.04 1.64 1.69 2k6gA17 LEU 482 HG 0.03 -0.00 0.06 -0.04 1.64 1.69 2k6gA17 LEU 482 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2k6gA17 LEU 482 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2k6gA17 GLU 483 H 0.01 0.27 -0.86 -0.55 8.60 7.48 2k6gA17 GLU 483 HA 0.01 0.19 0.64 -0.75 4.29 4.38 2k6gA17 GLU 483 HB2 0.03 0.04 -0.07 -0.04 2.09 2.04 2k6gA17 GLU 483 HB3 0.01 0.05 0.06 -0.04 1.99 2.08 2k6gA17 GLU 483 HG2 0.02 0.10 -0.02 -0.04 2.34 2.40 2k6gA17 GLU 483 HG3 0.02 -0.13 -0.19 -0.04 2.34 2.00