============================================================================= 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 -7.958 28.330 -14.230 -99.200 -91.000 TYR 8 0.840 -2.247 19.992 -12.585 -99.200 -91.000 TYR 11 0.840 -8.544 20.462 -6.381 -99.200 -91.000 PHE 38 1.000 -2.394 -6.864 -0.084 -99.200 -91.000 TYR 59 0.840 -12.289 -8.176 -0.008 -99.200 -91.000 TYR 73 0.840 2.027 -8.964 -3.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6gA10 LYS 375 HA -0.03 -0.07 0.16 -0.75 4.32 3.62 2k6gA10 LYS 375 HB2 -0.05 -0.00 -0.04 -0.04 1.87 1.73 2k6gA10 LYS 375 HB3 -0.06 -0.06 -0.07 -0.04 1.79 1.56 2k6gA10 LYS 375 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2k6gA10 LYS 375 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 2k6gA10 LYS 375 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2k6gA10 LYS 375 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2k6gA10 LYS 375 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2k6gA10 LYS 375 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2k6gA10 ARG 376 H -0.06 0.13 -0.03 -0.55 8.46 7.95 2k6gA10 ARG 376 HA -0.08 0.19 0.84 -0.75 4.34 4.54 2k6gA10 ARG 376 HB2 -0.06 -0.05 0.10 -0.04 1.90 1.85 2k6gA10 ARG 376 HB3 -0.07 0.01 0.04 -0.04 1.80 1.74 2k6gA10 ARG 376 HG2 -0.05 0.04 0.05 -0.04 1.67 1.67 2k6gA10 ARG 376 HG3 -0.05 0.08 -0.38 -0.04 1.67 1.28 2k6gA10 ARG 376 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 2k6gA10 ARG 376 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 2k6gA10 THR 377 H -0.13 0.21 0.04 -0.55 8.28 7.85 2k6gA10 THR 377 HA -0.17 0.18 0.92 -0.75 4.39 4.57 2k6gA10 THR 377 HB -0.42 0.01 -0.07 -0.04 4.32 3.80 2k6gA10 THR 377 HG23 -0.20 0.03 -0.15 -0.04 1.22 0.86 2k6gA10 ASN 378 H -0.10 0.11 0.05 -0.55 8.53 8.04 2k6gA10 ASN 378 HA -0.22 0.21 0.74 -0.75 4.76 4.73 2k6gA10 ASN 378 HB2 -0.03 -0.11 0.10 -0.04 2.88 2.81 2k6gA10 ASN 378 HB3 -0.36 0.01 0.04 -0.04 2.79 2.44 2k6gA10 ASN 378 HD21 -0.05 0.04 -0.09 -0.04 7.03 6.89 2k6gA10 ASN 378 HD22 -0.02 -0.05 -0.08 -0.04 7.74 7.55 2k6gA10 TYR 379 H 0.12 0.14 0.22 -0.55 8.29 8.22 2k6gA10 TYR 379 HA 0.07 0.31 0.93 -0.75 4.56 5.12 2k6gA10 TYR 379 HB2 0.09 -0.05 0.06 -0.04 3.06 3.12 2k6gA10 TYR 379 HB3 0.07 -0.03 0.17 -0.04 2.98 3.15 2k6gA10 TYR 379 HD2 0.05 -0.01 0.02 -0.04 7.15 7.16 2k6gA10 TYR 379 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2k6gA10 GLN 380 H 0.26 0.27 0.18 -0.55 8.47 8.64 2k6gA10 GLN 380 HA 0.37 0.12 0.41 -0.75 4.36 4.51 2k6gA10 GLN 380 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 2k6gA10 GLN 380 HB3 0.14 0.08 0.14 -0.04 2.02 2.34 2k6gA10 GLN 380 HG2 0.06 0.09 0.05 -0.04 2.40 2.56 2k6gA10 GLN 380 HG3 0.13 -0.03 0.15 -0.04 2.39 2.60 2k6gA10 GLN 380 HE21 0.02 0.03 0.04 -0.04 6.97 7.03 2k6gA10 GLN 380 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.68 2k6gA10 ALA 381 H 0.23 0.05 -0.55 -0.55 8.40 7.58 2k6gA10 ALA 381 HA 0.05 0.09 0.34 -0.75 4.34 4.07 2k6gA10 ALA 381 HB3 0.15 0.04 0.05 -0.04 1.41 1.60 2k6gA10 TYR 382 H 0.41 0.41 -0.45 -0.55 8.29 8.10 2k6gA10 TYR 382 HA 0.33 0.09 0.44 -0.75 4.56 4.67 2k6gA10 TYR 382 HB2 0.05 0.06 0.10 -0.04 3.06 3.23 2k6gA10 TYR 382 HB3 0.06 -0.03 0.17 -0.04 2.98 3.14 2k6gA10 TYR 382 HD2 0.06 0.16 -0.01 -0.04 7.15 7.31 2k6gA10 TYR 382 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 2k6gA10 ARG 383 H -0.41 0.49 -0.23 -0.55 8.46 7.75 2k6gA10 ARG 383 HA -0.35 0.06 0.31 -0.75 4.34 3.60 2k6gA10 ARG 383 HB2 -0.21 0.10 0.14 -0.04 1.90 1.88 2k6gA10 ARG 383 HB3 -0.19 -0.01 0.02 -0.04 1.80 1.59 2k6gA10 ARG 383 HG2 -0.47 -0.01 0.05 -0.04 1.67 1.19 2k6gA10 ARG 383 HG3 -0.89 0.01 0.13 -0.04 1.67 0.89 2k6gA10 ARG 383 HD2 -0.13 -0.01 0.04 -0.04 3.22 3.07 2k6gA10 ARG 383 HD3 -0.14 0.02 0.07 -0.04 3.22 3.13 2k6gA10 SER 384 H -0.06 0.29 -0.34 -0.55 8.46 7.80 2k6gA10 SER 384 HA -0.10 0.04 0.33 -0.75 4.49 4.01 2k6gA10 SER 384 HB2 -0.32 0.16 0.13 -0.04 3.95 3.88 2k6gA10 SER 384 HB3 -0.21 -0.00 0.08 -0.04 3.93 3.76 2k6gA10 TYR 385 H 0.12 0.30 -0.30 -0.55 8.29 7.86 2k6gA10 TYR 385 HA 0.01 0.05 0.31 -0.75 4.56 4.17 2k6gA10 TYR 385 HB2 0.05 0.15 0.11 -0.04 3.06 3.33 2k6gA10 TYR 385 HB3 0.03 0.03 0.02 -0.04 2.98 3.02 2k6gA10 TYR 385 HD2 0.04 0.02 0.08 -0.04 7.15 7.25 2k6gA10 TYR 385 HE2 0.05 -0.04 -0.08 -0.04 6.85 6.74 2k6gA10 LEU 386 H 0.09 0.25 -0.26 -0.55 8.37 7.91 2k6gA10 LEU 386 HA 0.07 0.20 0.54 -0.75 4.35 4.40 2k6gA10 LEU 386 HB2 -0.01 0.02 0.12 -0.04 1.64 1.72 2k6gA10 LEU 386 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 2k6gA10 LEU 386 HG 0.08 0.01 0.01 -0.04 1.64 1.71 2k6gA10 LEU 386 HD13 0.18 0.04 -0.10 -0.04 0.93 1.01 2k6gA10 LEU 386 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 2k6gA10 ASN 387 H -0.02 0.51 -0.12 -0.55 8.53 8.35 2k6gA10 ASN 387 HA -0.01 0.08 0.63 -0.75 4.76 4.70 2k6gA10 ASN 387 HB2 -0.05 0.05 0.12 -0.04 2.88 2.95 2k6gA10 ASN 387 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 2k6gA10 ASN 387 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 2k6gA10 ASN 387 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.64 2k6gA10 ARG 388 H -0.03 0.53 -0.16 -0.55 8.46 8.26 2k6gA10 ARG 388 HA -0.02 0.11 0.56 -0.75 4.34 4.24 2k6gA10 ARG 388 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 2k6gA10 ARG 388 HB3 -0.05 0.03 0.13 -0.04 1.80 1.87 2k6gA10 ARG 388 HG2 -0.02 -0.06 0.21 -0.04 1.67 1.76 2k6gA10 ARG 388 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 2k6gA10 ARG 388 HD2 -0.07 -0.00 0.03 -0.04 3.22 3.14 2k6gA10 ARG 388 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.17 2k6gA10 GLU 389 H 0.01 0.26 -1.13 -0.55 8.60 7.19 2k6gA10 GLU 389 HA 0.02 0.03 0.27 -0.75 4.29 3.86 2k6gA10 GLU 389 HB2 0.01 -0.01 -0.12 -0.04 2.09 1.92 2k6gA10 GLU 389 HB3 0.01 0.15 0.21 -0.04 1.99 2.32 2k6gA10 GLU 389 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 2k6gA10 GLU 389 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2k6gA10 GLY 390 H 0.03 0.45 0.24 -0.55 8.43 8.60 2k6gA10 GLY 390 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 2k6gA10 GLY 390 HA3 0.10 0.10 0.23 -0.51 4.01 3.92 2k6gA10 PRO 391 HA 0.02 0.14 0.67 -0.51 4.44 4.76 2k6gA10 PRO 391 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2k6gA10 PRO 391 HB3 0.00 -0.13 -0.11 -0.04 2.02 1.74 2k6gA10 PRO 391 HG2 0.01 -0.05 0.00 -0.04 2.03 1.95 2k6gA10 PRO 391 HG3 0.01 0.15 -0.03 -0.04 2.03 2.12 2k6gA10 PRO 391 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 2k6gA10 PRO 391 HD3 0.02 0.10 0.03 -0.04 3.65 3.76 2k6gA10 LYS 392 H 0.01 0.27 0.33 -0.55 8.42 8.48 2k6gA10 LYS 392 HA 0.01 0.18 0.60 -0.75 4.32 4.36 2k6gA10 LYS 392 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.86 2k6gA10 LYS 392 HB3 0.01 0.11 -0.00 -0.04 1.79 1.86 2k6gA10 LYS 392 HG2 0.02 0.15 0.24 -0.04 1.46 1.83 2k6gA10 LYS 392 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 2k6gA10 LYS 392 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2k6gA10 LYS 392 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2k6gA10 LYS 392 HE2 0.06 -0.09 -0.03 -0.04 2.99 2.89 2k6gA10 LYS 392 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 2k6gA10 ALA 393 H -0.00 0.06 0.01 -0.55 8.40 7.92 2k6gA10 ALA 393 HA -0.01 0.27 0.79 -0.75 4.34 4.64 2k6gA10 ALA 393 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 2k6gA10 LEU 394 H -0.00 0.27 -0.45 -0.55 8.37 7.64 2k6gA10 LEU 394 HA -0.01 0.12 0.06 -0.75 4.35 3.76 2k6gA10 LEU 394 HB2 -0.00 0.00 -0.12 -0.04 1.64 1.48 2k6gA10 LEU 394 HB3 -0.00 0.08 -0.03 -0.04 1.64 1.65 2k6gA10 LEU 394 HG -0.01 0.06 -0.22 -0.04 1.64 1.43 2k6gA10 LEU 394 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2k6gA10 LEU 394 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2k6gA10 GLY 395 H -0.01 0.14 -0.27 -0.55 8.43 7.74 2k6gA10 GLY 395 HA2 -0.01 0.09 0.24 -0.51 4.01 3.82 2k6gA10 GLY 395 HA3 -0.01 0.08 0.23 -0.51 4.01 3.81 2k6gA10 SER 396 H -0.01 0.31 -0.71 -0.55 8.46 7.50 2k6gA10 SER 396 HA -0.01 0.20 0.76 -0.75 4.49 4.68 2k6gA10 SER 396 HB2 -0.01 -0.06 -0.02 -0.04 3.95 3.82 2k6gA10 SER 396 HB3 -0.01 0.13 0.04 -0.04 3.93 4.05 2k6gA10 LYS 397 H -0.02 0.37 -0.13 -0.55 8.42 8.09 2k6gA10 LYS 397 HA -0.02 0.21 0.73 -0.75 4.32 4.48 2k6gA10 LYS 397 HB2 -0.02 0.07 0.09 -0.04 1.87 1.96 2k6gA10 LYS 397 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.78 2k6gA10 LYS 397 HG2 -0.02 0.06 -0.16 -0.04 1.46 1.29 2k6gA10 LYS 397 HG3 -0.02 -0.01 -0.30 -0.04 1.46 1.09 2k6gA10 LYS 397 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.68 2k6gA10 LYS 397 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.49 2k6gA10 LYS 397 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2k6gA10 LYS 397 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.93 2k6gA10 GLU 398 H -0.02 0.17 -0.30 -0.55 8.60 7.90 2k6gA10 GLU 398 HA -0.03 -0.04 0.40 -0.75 4.29 3.87 2k6gA10 GLU 398 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 2k6gA10 GLU 398 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 2k6gA10 GLU 398 HG2 -0.01 0.10 -0.20 -0.04 2.34 2.18 2k6gA10 GLU 398 HG3 -0.02 -0.11 -0.04 -0.04 2.34 2.13 2k6gA10 ILE 399 H -0.05 0.30 0.30 -0.55 8.25 8.25 2k6gA10 ILE 399 HA -0.08 0.02 0.40 -0.75 4.18 3.76 2k6gA10 ILE 399 HB -0.01 0.11 -0.19 -0.04 1.89 1.75 2k6gA10 ILE 399 HG12 -0.03 -0.17 -0.14 -0.04 1.49 1.10 2k6gA10 ILE 399 HG13 -0.02 0.00 -0.10 -0.04 1.21 1.06 2k6gA10 ILE 399 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2k6gA10 ILE 399 HD13 -0.07 -0.01 0.04 -0.04 0.88 0.79 2k6gA10 PRO 400 HA 0.00 0.14 0.53 -0.51 4.44 4.60 2k6gA10 PRO 400 HB2 0.03 -0.07 -0.00 -0.04 2.28 2.20 2k6gA10 PRO 400 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 2k6gA10 PRO 400 HG2 -0.14 0.04 0.02 -0.04 2.03 1.91 2k6gA10 PRO 400 HG3 -0.10 0.02 0.04 -0.04 2.03 1.94 2k6gA10 PRO 400 HD2 -0.16 0.08 0.21 -0.04 3.68 3.76 2k6gA10 PRO 400 HD3 -0.09 0.13 0.09 -0.04 3.65 3.74 2k6gA10 LYS 401 H 0.04 0.14 0.08 -0.55 8.42 8.13 2k6gA10 LYS 401 HA 0.12 0.23 0.75 -0.75 4.32 4.67 2k6gA10 LYS 401 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 2k6gA10 LYS 401 HB3 0.03 0.01 0.19 -0.04 1.79 1.98 2k6gA10 LYS 401 HG2 0.04 0.04 -0.09 -0.04 1.46 1.41 2k6gA10 LYS 401 HG3 0.03 0.07 -0.13 -0.04 1.46 1.38 2k6gA10 LYS 401 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2k6gA10 LYS 401 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2k6gA10 LYS 401 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2k6gA10 LYS 401 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k6gA10 GLY 402 H 0.19 0.09 -0.51 -0.55 8.43 7.65 2k6gA10 GLY 402 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 2k6gA10 GLY 402 HA3 0.09 -0.02 0.27 -0.51 4.01 3.84 2k6gA10 ALA 403 H 0.04 0.15 0.15 -0.55 8.40 8.20 2k6gA10 ALA 403 HA -0.11 0.09 0.53 -0.75 4.34 4.11 2k6gA10 ALA 403 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 2k6gA10 GLU 404 H -0.31 0.24 0.24 -0.55 8.60 8.22 2k6gA10 GLU 404 HA -1.88 0.11 0.37 -0.75 4.29 2.14 2k6gA10 GLU 404 HB2 -0.28 -0.06 0.17 -0.04 2.09 1.88 2k6gA10 GLU 404 HB3 -0.38 0.12 0.06 -0.04 1.99 1.75 2k6gA10 GLU 404 HG2 -1.00 0.02 -0.05 -0.04 2.34 1.27 2k6gA10 GLU 404 HG3 -0.42 0.06 0.11 -0.04 2.34 2.05 2k6gA10 ASN 405 H -0.13 0.04 -0.11 -0.55 8.53 7.79 2k6gA10 ASN 405 HA -0.01 0.14 0.26 -0.75 4.76 4.39 2k6gA10 ASN 405 HB2 -0.00 0.07 0.11 -0.04 2.88 3.02 2k6gA10 ASN 405 HB3 -0.03 -0.00 0.08 -0.04 2.79 2.80 2k6gA10 ASN 405 HD21 -0.06 -0.03 0.05 -0.04 7.03 6.96 2k6gA10 ASN 405 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.68 2k6gA10 CYS 406 H 0.01 0.22 -0.90 -0.55 8.50 7.29 2k6gA10 CYS 406 HA 0.07 0.06 0.40 -0.75 4.58 4.35 2k6gA10 CYS 406 HB2 0.17 0.16 0.01 -0.04 2.97 3.27 2k6gA10 CYS 406 HB3 0.10 -0.11 -0.32 -0.04 2.97 2.60 2k6gA10 LEU 407 H 0.18 0.49 -0.09 -0.55 8.37 8.41 2k6gA10 LEU 407 HA 0.33 0.16 0.85 -0.75 4.35 4.94 2k6gA10 LEU 407 HB2 0.24 0.16 0.01 -0.04 1.64 2.01 2k6gA10 LEU 407 HB3 0.37 -0.09 0.06 -0.04 1.64 1.94 2k6gA10 LEU 407 HG 0.20 0.02 -0.10 -0.04 1.64 1.71 2k6gA10 LEU 407 HD13 -0.27 -0.02 -0.14 -0.04 0.93 0.45 2k6gA10 LEU 407 HD23 -0.06 0.03 -0.25 -0.04 0.89 0.57 2k6gA10 GLU 408 H 0.11 0.05 -0.33 -0.55 8.60 7.88 2k6gA10 GLU 408 HA 0.09 0.05 0.03 -0.75 4.29 3.71 2k6gA10 GLU 408 HB2 0.04 0.05 0.01 -0.04 2.09 2.14 2k6gA10 GLU 408 HB3 0.04 0.03 0.15 -0.04 1.99 2.17 2k6gA10 GLU 408 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 2k6gA10 GLU 408 HG3 0.04 0.07 0.11 -0.04 2.34 2.51 2k6gA10 GLY 409 H 0.06 0.55 0.24 -0.55 8.43 8.74 2k6gA10 GLY 409 HA2 0.03 -0.04 0.35 -0.51 4.01 3.83 2k6gA10 GLY 409 HA3 0.03 0.06 0.50 -0.51 4.01 4.08 2k6gA10 LEU 410 H 0.07 0.44 -0.17 -0.55 8.37 8.16 2k6gA10 LEU 410 HA -0.06 0.16 0.94 -0.75 4.35 4.64 2k6gA10 LEU 410 HB2 0.05 0.07 -0.29 -0.04 1.64 1.43 2k6gA10 LEU 410 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2k6gA10 LEU 410 HG -0.04 -0.01 0.00 -0.04 1.64 1.55 2k6gA10 LEU 410 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.97 2k6gA10 LEU 410 HD23 -0.79 -0.05 -0.06 -0.04 0.89 -0.05 2k6gA10 ILE 411 H -0.16 0.43 0.30 -0.55 8.25 8.27 2k6gA10 ILE 411 HA 0.02 0.11 1.13 -0.75 4.18 4.68 2k6gA10 ILE 411 HB -0.06 -0.05 0.33 -0.04 1.89 2.07 2k6gA10 ILE 411 HG12 -0.05 0.09 0.09 -0.04 1.49 1.58 2k6gA10 ILE 411 HG13 -0.02 0.03 0.11 -0.04 1.21 1.29 2k6gA10 ILE 411 HG23 0.01 -0.05 -0.05 -0.04 0.93 0.80 2k6gA10 ILE 411 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.57 2k6gA10 PHE 412 H 0.17 0.81 0.38 -0.55 8.34 9.14 2k6gA10 PHE 412 HA 0.07 0.38 1.10 -0.75 4.62 5.41 2k6gA10 PHE 412 HB2 0.02 -0.02 0.01 -0.04 3.15 3.12 2k6gA10 PHE 412 HB3 0.02 -0.10 -0.15 -0.04 3.06 2.80 2k6gA10 PHE 412 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.05 2k6gA10 PHE 412 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 2k6gA10 PHE 412 HZ -0.06 0.07 -0.06 -0.04 7.32 7.22 2k6gA10 VAL 413 H 0.14 0.60 0.31 -0.55 8.24 8.74 2k6gA10 VAL 413 HA 0.08 0.41 1.17 -0.75 4.13 5.03 2k6gA10 VAL 413 HB 0.05 -0.03 0.09 -0.04 2.12 2.20 2k6gA10 VAL 413 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 2k6gA10 VAL 413 HG23 0.03 -0.01 -0.35 -0.04 0.95 0.58 2k6gA10 ILE 414 H 0.06 0.33 0.16 -0.55 8.25 8.25 2k6gA10 ILE 414 HA 0.06 0.39 1.18 -0.75 4.18 5.05 2k6gA10 ILE 414 HB 0.03 -0.02 -0.06 -0.04 1.89 1.79 2k6gA10 ILE 414 HG12 0.01 0.02 -0.40 -0.04 1.49 1.07 2k6gA10 ILE 414 HG13 0.01 0.08 -0.11 -0.04 1.21 1.15 2k6gA10 ILE 414 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 2k6gA10 ILE 414 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.64 2k6gA10 THR 415 H 0.03 0.68 0.30 -0.55 8.28 8.74 2k6gA10 THR 415 HA 0.02 0.19 0.73 -0.75 4.39 4.57 2k6gA10 THR 415 HB 0.02 0.11 -0.16 -0.04 4.32 4.25 2k6gA10 THR 415 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2k6gA10 GLY 416 H 0.01 0.16 0.12 -0.55 8.43 8.17 2k6gA10 GLY 416 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 2k6gA10 GLY 416 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2k6gA10 VAL 417 H 0.01 0.26 0.47 -0.55 8.24 8.43 2k6gA10 VAL 417 HA 0.00 0.06 0.36 -0.75 4.13 3.80 2k6gA10 VAL 417 HB 0.01 0.10 -0.19 -0.04 2.12 2.00 2k6gA10 VAL 417 HG13 0.01 0.06 -0.09 -0.04 0.97 0.91 2k6gA10 VAL 417 HG23 0.00 -0.06 0.09 -0.04 0.95 0.94 2k6gA10 LEU 418 H -0.00 0.16 0.07 -0.55 8.37 8.05 2k6gA10 LEU 418 HA 0.00 0.15 0.95 -0.75 4.35 4.70 2k6gA10 LEU 418 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.61 2k6gA10 LEU 418 HB3 -0.01 -0.20 0.19 -0.04 1.64 1.58 2k6gA10 LEU 418 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 2k6gA10 LEU 418 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.70 2k6gA10 LEU 418 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.59 2k6gA10 GLU 419 H -0.00 0.03 0.14 -0.55 8.60 8.22 2k6gA10 GLU 419 HA 0.01 0.18 0.45 -0.75 4.29 4.17 2k6gA10 GLU 419 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 2k6gA10 GLU 419 HB3 -0.00 -0.09 0.14 -0.04 1.99 2.00 2k6gA10 GLU 419 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2k6gA10 GLU 419 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.12 2k6gA10 SER 420 H -0.01 0.06 -0.16 -0.55 8.46 7.80 2k6gA10 SER 420 HA 0.00 0.19 0.32 -0.75 4.49 4.26 2k6gA10 SER 420 HB2 -0.01 0.12 -0.06 -0.04 3.95 3.95 2k6gA10 SER 420 HB3 -0.00 -0.08 -0.17 -0.04 3.93 3.64 2k6gA10 ILE 421 H -0.01 0.45 0.04 -0.55 8.25 8.18 2k6gA10 ILE 421 HA -0.02 0.13 0.28 -0.75 4.18 3.82 2k6gA10 ILE 421 HB -0.03 -0.14 -0.19 -0.04 1.89 1.49 2k6gA10 ILE 421 HG12 -0.05 -0.06 0.07 -0.04 1.49 1.42 2k6gA10 ILE 421 HG13 -0.04 0.21 0.19 -0.04 1.21 1.53 2k6gA10 ILE 421 HG23 -0.04 0.03 -0.20 -0.04 0.93 0.69 2k6gA10 ILE 421 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.75 2k6gA10 GLU 422 H -0.02 0.18 0.13 -0.55 8.60 8.35 2k6gA10 GLU 422 HA -0.01 0.33 1.04 -0.75 4.29 4.90 2k6gA10 GLU 422 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 2k6gA10 GLU 422 HB3 -0.01 -0.18 0.04 -0.04 1.99 1.80 2k6gA10 GLU 422 HG2 0.00 0.10 0.07 -0.04 2.34 2.48 2k6gA10 GLU 422 HG3 -0.00 0.10 0.05 -0.04 2.34 2.45 2k6gA10 ARG 423 H -0.01 0.28 0.18 -0.55 8.46 8.36 2k6gA10 ARG 423 HA -0.01 0.12 0.36 -0.75 4.34 4.05 2k6gA10 ARG 423 HB2 -0.00 0.11 0.16 -0.04 1.90 2.12 2k6gA10 ARG 423 HB3 -0.00 -0.01 0.16 -0.04 1.80 1.90 2k6gA10 ARG 423 HG2 0.00 0.07 0.01 -0.04 1.67 1.70 2k6gA10 ARG 423 HG3 0.00 -0.01 -0.15 -0.04 1.67 1.47 2k6gA10 ARG 423 HD2 0.01 0.06 -0.02 -0.04 3.22 3.22 2k6gA10 ARG 423 HD3 -0.00 -0.09 0.06 -0.04 3.22 3.15 2k6gA10 ASP 424 H -0.01 0.09 -0.14 -0.55 8.40 7.80 2k6gA10 ASP 424 HA -0.01 0.15 0.39 -0.75 4.63 4.41 2k6gA10 ASP 424 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 2k6gA10 ASP 424 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 2k6gA10 GLU 425 H -0.02 0.08 -0.50 -0.55 8.60 7.62 2k6gA10 GLU 425 HA -0.03 0.18 0.42 -0.75 4.29 4.10 2k6gA10 GLU 425 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2k6gA10 GLU 425 HB3 -0.04 0.10 0.09 -0.04 1.99 2.10 2k6gA10 GLU 425 HG2 -0.02 -0.17 0.04 -0.04 2.34 2.16 2k6gA10 GLU 425 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2k6gA10 ALA 426 H -0.04 0.40 -0.15 -0.55 8.40 8.06 2k6gA10 ALA 426 HA -0.10 0.10 0.49 -0.75 4.34 4.07 2k6gA10 ALA 426 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2k6gA10 LYS 427 H -0.03 0.45 -0.12 -0.55 8.42 8.16 2k6gA10 LYS 427 HA -0.01 0.03 0.29 -0.75 4.32 3.88 2k6gA10 LYS 427 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 2k6gA10 LYS 427 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 2k6gA10 LYS 427 HG2 0.01 0.03 -0.10 -0.04 1.46 1.35 2k6gA10 LYS 427 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2k6gA10 LYS 427 HD2 0.01 0.04 -0.01 -0.04 1.69 1.68 2k6gA10 LYS 427 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 2k6gA10 LYS 427 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2k6gA10 LYS 427 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2k6gA10 SER 428 H -0.03 0.46 -0.22 -0.55 8.46 8.13 2k6gA10 SER 428 HA 0.00 0.04 0.35 -0.75 4.49 4.14 2k6gA10 SER 428 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2k6gA10 SER 428 HB3 -0.02 0.01 0.08 -0.04 3.93 3.95 2k6gA10 LEU 429 H -0.08 0.19 -0.66 -0.55 8.37 7.27 2k6gA10 LEU 429 HA -0.18 0.12 0.60 -0.75 4.35 4.13 2k6gA10 LEU 429 HB2 -0.19 0.05 0.16 -0.04 1.64 1.62 2k6gA10 LEU 429 HB3 -0.21 0.08 0.24 -0.04 1.64 1.71 2k6gA10 LEU 429 HG -0.60 0.01 -0.19 -0.04 1.64 0.82 2k6gA10 LEU 429 HD13 -0.74 -0.02 0.03 -0.04 0.93 0.16 2k6gA10 LEU 429 HD23 -0.28 -0.03 0.00 -0.04 0.89 0.54 2k6gA10 ILE 430 H -0.11 0.64 0.06 -0.55 8.25 8.29 2k6gA10 ILE 430 HA -0.07 0.04 0.21 -0.75 4.18 3.61 2k6gA10 ILE 430 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 2k6gA10 ILE 430 HG12 -0.33 -0.01 -0.06 -0.04 1.49 1.05 2k6gA10 ILE 430 HG13 -0.17 0.22 0.08 -0.04 1.21 1.31 2k6gA10 ILE 430 HG23 0.18 0.02 -0.42 -0.04 0.93 0.68 2k6gA10 ILE 430 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 2k6gA10 GLU 431 H 0.02 0.54 -0.09 -0.55 8.60 8.53 2k6gA10 GLU 431 HA 0.06 0.37 0.34 -0.75 4.29 4.31 2k6gA10 GLU 431 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 2k6gA10 GLU 431 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 2k6gA10 GLU 431 HG2 0.03 -0.03 0.11 -0.04 2.34 2.41 2k6gA10 GLU 431 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 2k6gA10 ARG 432 H 0.07 0.23 -0.45 -0.55 8.46 7.76 2k6gA10 ARG 432 HA 0.08 0.02 0.51 -0.75 4.34 4.20 2k6gA10 ARG 432 HB2 0.09 -0.03 0.16 -0.04 1.90 2.07 2k6gA10 ARG 432 HB3 0.19 0.20 0.22 -0.04 1.80 2.36 2k6gA10 ARG 432 HG2 0.18 -0.02 -0.21 -0.04 1.67 1.57 2k6gA10 ARG 432 HG3 0.08 -0.07 0.08 -0.04 1.67 1.72 2k6gA10 ARG 432 HD2 0.10 -0.05 0.02 -0.04 3.22 3.25 2k6gA10 ARG 432 HD3 0.25 0.06 0.02 -0.04 3.22 3.51 2k6gA10 TYR 433 H 0.28 0.51 -0.20 -0.55 8.29 8.33 2k6gA10 TYR 433 HA 0.01 -0.03 0.49 -0.75 4.56 4.28 2k6gA10 TYR 433 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 2k6gA10 TYR 433 HB3 0.02 -0.04 0.30 -0.04 2.98 3.21 2k6gA10 TYR 433 HD2 -0.01 -0.05 -0.05 -0.04 7.15 7.00 2k6gA10 TYR 433 HE2 -0.02 -0.04 -0.20 -0.04 6.85 6.55 2k6gA10 GLY 434 H 0.10 0.29 -1.05 -0.55 8.43 7.23 2k6gA10 GLY 434 HA2 0.06 0.03 0.26 -0.51 4.01 3.85 2k6gA10 GLY 434 HA3 0.06 -0.05 0.32 -0.51 4.01 3.82 2k6gA10 GLY 435 H 0.14 0.31 -0.56 -0.55 8.43 7.78 2k6gA10 GLY 435 HA2 0.12 0.14 0.90 -0.51 4.01 4.66 2k6gA10 GLY 435 HA3 0.22 0.00 0.24 -0.51 4.01 3.97 2k6gA10 LYS 436 H 0.11 0.50 0.32 -0.55 8.42 8.80 2k6gA10 LYS 436 HA 0.07 0.17 0.97 -0.75 4.32 4.77 2k6gA10 LYS 436 HB2 0.04 0.06 -0.05 -0.04 1.87 1.88 2k6gA10 LYS 436 HB3 0.04 -0.01 0.10 -0.04 1.79 1.89 2k6gA10 LYS 436 HG2 0.04 -0.07 -0.36 -0.04 1.46 1.03 2k6gA10 LYS 436 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 2k6gA10 LYS 436 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2k6gA10 LYS 436 HD3 0.02 0.02 -0.04 -0.04 1.68 1.65 2k6gA10 LYS 436 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 2k6gA10 LYS 436 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 2k6gA10 VAL 437 H 0.06 0.19 0.12 -0.55 8.24 8.07 2k6gA10 VAL 437 HA 0.11 0.49 1.25 -0.75 4.13 5.23 2k6gA10 VAL 437 HB 0.07 -0.02 -0.02 -0.04 2.12 2.12 2k6gA10 VAL 437 HG13 0.03 -0.03 0.08 -0.04 0.97 1.02 2k6gA10 VAL 437 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 2k6gA10 THR 438 H 0.07 0.62 0.35 -0.55 8.28 8.77 2k6gA10 THR 438 HA 0.03 0.16 0.70 -0.75 4.39 4.52 2k6gA10 THR 438 HB 0.03 0.11 -0.12 -0.04 4.32 4.29 2k6gA10 THR 438 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 2k6gA10 GLY 439 H 0.02 0.18 0.17 -0.55 8.43 8.25 2k6gA10 GLY 439 HA2 0.03 0.26 0.91 -0.51 4.01 4.69 2k6gA10 GLY 439 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2k6gA10 ASN 440 H 0.02 0.03 -0.08 -0.55 8.53 7.96 2k6gA10 ASN 440 HA 0.01 0.20 1.04 -0.75 4.76 5.26 2k6gA10 ASN 440 HB2 0.01 0.10 -0.05 -0.04 2.88 2.90 2k6gA10 ASN 440 HB3 0.01 0.00 -0.06 -0.04 2.79 2.70 2k6gA10 ASN 440 HD21 0.00 0.08 -0.21 -0.04 7.03 6.86 2k6gA10 ASN 440 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 2k6gA10 VAL 441 H 0.01 0.18 0.03 -0.55 8.24 7.91 2k6gA10 VAL 441 HA 0.00 0.00 0.36 -0.75 4.13 3.74 2k6gA10 VAL 441 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2k6gA10 VAL 441 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.64 2k6gA10 VAL 441 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2k6gA10 SER 442 H -0.01 0.11 0.13 -0.55 8.46 8.14 2k6gA10 SER 442 HA -0.01 0.18 0.62 -0.75 4.49 4.52 2k6gA10 SER 442 HB2 -0.00 0.10 0.00 -0.04 3.95 4.01 2k6gA10 SER 442 HB3 -0.01 0.04 -0.14 -0.04 3.93 3.78 2k6gA10 LYS 443 H -0.01 0.17 0.09 -0.55 8.42 8.11 2k6gA10 LYS 443 HA -0.02 0.14 0.38 -0.75 4.32 4.07 2k6gA10 LYS 443 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2k6gA10 LYS 443 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 2k6gA10 LYS 443 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 2k6gA10 LYS 443 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2k6gA10 LYS 443 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2k6gA10 LYS 443 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2k6gA10 LYS 443 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2k6gA10 LYS 443 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2k6gA10 LYS 444 H -0.02 -0.00 -0.52 -0.55 8.42 7.32 2k6gA10 LYS 444 HA -0.05 0.25 0.87 -0.75 4.32 4.64 2k6gA10 LYS 444 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 2k6gA10 LYS 444 HB3 -0.03 0.08 0.11 -0.04 1.79 1.91 2k6gA10 LYS 444 HG2 -0.02 -0.09 -0.30 -0.04 1.46 1.01 2k6gA10 LYS 444 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 2k6gA10 LYS 444 HD2 -0.04 0.17 0.04 -0.04 1.69 1.83 2k6gA10 LYS 444 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2k6gA10 LYS 444 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 2k6gA10 LYS 444 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 2k6gA10 THR 445 H -0.05 0.27 -0.31 -0.55 8.28 7.64 2k6gA10 THR 445 HA -0.05 0.13 0.82 -0.75 4.39 4.54 2k6gA10 THR 445 HB -0.06 -0.03 0.05 -0.04 4.32 4.25 2k6gA10 THR 445 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.97 2k6gA10 ASN 446 H -0.11 0.06 -0.01 -0.55 8.53 7.92 2k6gA10 ASN 446 HA -0.23 0.02 0.36 -0.75 4.76 4.16 2k6gA10 ASN 446 HB2 -0.14 -0.02 -0.04 -0.04 2.88 2.64 2k6gA10 ASN 446 HB3 -0.18 0.22 0.51 -0.04 2.79 3.29 2k6gA10 ASN 446 HD21 -0.39 -0.01 0.00 -0.04 7.03 6.59 2k6gA10 ASN 446 HD22 -0.43 -0.04 0.13 -0.04 7.74 7.36 2k6gA10 TYR 447 H -0.16 0.50 -0.26 -0.55 8.29 7.81 2k6gA10 TYR 447 HA -0.04 0.17 0.92 -0.75 4.56 4.84 2k6gA10 TYR 447 HB2 -0.54 0.06 -0.05 -0.04 3.06 2.49 2k6gA10 TYR 447 HB3 0.10 -0.06 -0.11 -0.04 2.98 2.88 2k6gA10 TYR 447 HD2 -0.10 0.01 -0.07 -0.04 7.15 6.95 2k6gA10 TYR 447 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2k6gA10 LEU 448 H 0.19 0.43 0.23 -0.55 8.37 8.67 2k6gA10 LEU 448 HA 0.14 0.17 1.04 -0.75 4.35 4.95 2k6gA10 LEU 448 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.52 2k6gA10 LEU 448 HB3 0.07 0.05 -0.00 -0.04 1.64 1.71 2k6gA10 LEU 448 HG 0.06 0.20 -0.08 -0.04 1.64 1.78 2k6gA10 LEU 448 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.68 2k6gA10 LEU 448 HD23 0.05 -0.04 -0.44 -0.04 0.89 0.42 2k6gA10 VAL 449 H 0.12 0.91 0.32 -0.55 8.24 9.04 2k6gA10 VAL 449 HA 0.08 0.33 0.96 -0.75 4.13 4.74 2k6gA10 VAL 449 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 2k6gA10 VAL 449 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.58 2k6gA10 VAL 449 HG23 0.12 0.01 -0.25 -0.04 0.95 0.79 2k6gA10 MET 450 H 0.04 0.66 0.21 -0.55 8.47 8.83 2k6gA10 MET 450 HA 0.02 0.26 0.87 -0.75 4.52 4.92 2k6gA10 MET 450 HB2 0.03 -0.01 -0.22 -0.04 2.15 1.91 2k6gA10 MET 450 HB3 0.03 0.00 -0.03 -0.04 2.03 1.99 2k6gA10 MET 450 HG2 0.02 0.03 -0.65 -0.04 2.63 2.00 2k6gA10 MET 450 HG3 0.02 0.12 -0.10 -0.04 2.56 2.56 2k6gA10 MET 450 HE3 0.02 0.02 -0.13 -0.04 2.10 1.97 2k6gA10 GLY 451 H 0.01 0.25 0.13 -0.55 8.43 8.28 2k6gA10 GLY 451 HA2 0.01 0.13 0.96 -0.51 4.01 4.61 2k6gA10 GLY 451 HA3 0.01 -0.05 0.58 -0.51 4.01 4.04 2k6gA10 ARG 452 H 0.01 0.55 0.38 -0.55 8.46 8.84 2k6gA10 ARG 452 HA 0.01 0.13 0.70 -0.75 4.34 4.42 2k6gA10 ARG 452 HB2 0.01 -0.15 0.23 -0.04 1.90 1.96 2k6gA10 ARG 452 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 2k6gA10 ARG 452 HG2 0.02 0.02 0.03 -0.04 1.67 1.69 2k6gA10 ARG 452 HG3 0.01 0.01 0.03 -0.04 1.67 1.69 2k6gA10 ARG 452 HD2 0.01 0.02 0.07 -0.04 3.22 3.28 2k6gA10 ARG 452 HD3 0.02 0.20 0.09 -0.04 3.22 3.48 2k6gA10 ASP 453 H 0.01 0.23 0.15 -0.55 8.40 8.24 2k6gA10 ASP 453 HA 0.01 0.08 0.20 -0.75 4.63 4.17 2k6gA10 ASP 453 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2k6gA10 ASP 453 HB3 0.01 0.10 0.09 -0.04 2.70 2.87 2k6gA10 SER 454 H 0.01 0.72 -0.41 -0.55 8.46 8.23 2k6gA10 SER 454 HA 0.01 0.16 0.45 -0.75 4.49 4.34 2k6gA10 SER 454 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2k6gA10 SER 454 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 2k6gA10 GLY 455 H 0.01 0.18 -0.33 -0.55 8.43 7.75 2k6gA10 GLY 455 HA2 0.01 0.26 0.90 -0.51 4.01 4.68 2k6gA10 GLY 455 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2k6gA10 GLN 456 H 0.01 0.33 -0.44 -0.55 8.47 7.83 2k6gA10 GLN 456 HA 0.01 0.10 0.27 -0.75 4.36 3.98 2k6gA10 GLN 456 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 2k6gA10 GLN 456 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2k6gA10 GLN 456 HG2 0.01 0.00 -0.25 -0.04 2.40 2.12 2k6gA10 GLN 456 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 2k6gA10 GLN 456 HE21 0.01 -0.00 0.00 -0.04 6.97 6.93 2k6gA10 GLN 456 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2k6gA10 SER 457 H 0.01 0.16 -0.11 -0.55 8.46 7.97 2k6gA10 SER 457 HA 0.00 0.14 0.37 -0.75 4.49 4.25 2k6gA10 SER 457 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2k6gA10 SER 457 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 2k6gA10 LYS 458 H 0.01 0.07 -0.52 -0.55 8.42 7.43 2k6gA10 LYS 458 HA 0.01 0.11 0.46 -0.75 4.32 4.15 2k6gA10 LYS 458 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 2k6gA10 LYS 458 HB3 0.01 0.10 0.07 -0.04 1.79 1.94 2k6gA10 LYS 458 HG2 0.01 -0.18 0.02 -0.04 1.46 1.27 2k6gA10 LYS 458 HG3 0.01 0.01 0.08 -0.04 1.46 1.53 2k6gA10 LYS 458 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2k6gA10 LYS 458 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2k6gA10 LYS 458 HE2 0.01 0.19 0.12 -0.04 2.99 3.27 2k6gA10 LYS 458 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2k6gA10 SER 459 H 0.01 0.70 0.01 -0.55 8.46 8.63 2k6gA10 SER 459 HA 0.02 0.02 0.30 -0.75 4.49 4.07 2k6gA10 SER 459 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 2k6gA10 SER 459 HB3 0.01 0.12 0.08 -0.04 3.93 4.11 2k6gA10 ASP 460 H 0.01 0.26 -0.60 -0.55 8.40 7.53 2k6gA10 ASP 460 HA 0.00 0.03 0.28 -0.75 4.63 4.19 2k6gA10 ASP 460 HB2 0.00 0.04 0.09 -0.04 2.71 2.81 2k6gA10 ASP 460 HB3 0.00 0.28 0.11 -0.04 2.70 3.05 2k6gA10 LYS 461 H 0.00 0.35 -0.39 -0.55 8.42 7.83 2k6gA10 LYS 461 HA -0.00 0.08 0.38 -0.75 4.32 4.02 2k6gA10 LYS 461 HB2 0.00 0.05 0.12 -0.04 1.87 1.99 2k6gA10 LYS 461 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 2k6gA10 LYS 461 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2k6gA10 LYS 461 HG3 0.00 0.18 0.18 -0.04 1.46 1.79 2k6gA10 LYS 461 HD2 0.00 -0.07 0.09 -0.04 1.69 1.67 2k6gA10 LYS 461 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2k6gA10 LYS 461 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2k6gA10 LYS 461 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2k6gA10 ALA 462 H 0.00 0.28 -0.16 -0.55 8.40 7.97 2k6gA10 ALA 462 HA -0.02 0.03 0.35 -0.75 4.34 3.95 2k6gA10 ALA 462 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2k6gA10 ALA 463 H 0.00 0.61 -0.14 -0.55 8.40 8.33 2k6gA10 ALA 463 HA -0.01 0.21 0.32 -0.75 4.34 4.11 2k6gA10 ALA 463 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2k6gA10 ALA 464 H -0.01 0.31 -0.44 -0.55 8.40 7.72 2k6gA10 ALA 464 HA -0.01 0.01 0.33 -0.75 4.34 3.92 2k6gA10 ALA 464 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2k6gA10 LEU 465 H -0.02 0.32 -0.36 -0.55 8.37 7.77 2k6gA10 LEU 465 HA -0.02 0.07 0.57 -0.75 4.35 4.20 2k6gA10 LEU 465 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 2k6gA10 LEU 465 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 2k6gA10 LEU 465 HG -0.02 0.38 0.07 -0.04 1.64 2.03 2k6gA10 LEU 465 HD13 -0.03 -0.05 -0.12 -0.04 0.93 0.69 2k6gA10 LEU 465 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2k6gA10 GLY 466 H -0.03 0.31 -0.27 -0.55 8.43 7.89 2k6gA10 GLY 466 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2k6gA10 GLY 466 HA3 -0.04 0.14 0.87 -0.51 4.01 4.48 2k6gA10 THR 467 H -0.05 0.27 0.02 -0.55 8.28 7.97 2k6gA10 THR 467 HA -0.13 0.09 0.48 -0.75 4.39 4.08 2k6gA10 THR 467 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 2k6gA10 THR 467 HG23 -0.07 0.09 -0.21 -0.04 1.22 0.99 2k6gA10 LYS 468 H -0.05 0.15 0.22 -0.55 8.42 8.19 2k6gA10 LYS 468 HA 0.02 0.16 0.72 -0.75 4.32 4.47 2k6gA10 LYS 468 HB2 0.06 -0.03 0.10 -0.04 1.87 1.96 2k6gA10 LYS 468 HB3 0.03 0.09 0.07 -0.04 1.79 1.94 2k6gA10 LYS 468 HG2 0.10 -0.03 0.11 -0.04 1.46 1.61 2k6gA10 LYS 468 HG3 0.20 -0.02 -0.21 -0.04 1.46 1.39 2k6gA10 LYS 468 HD2 0.27 -0.01 -0.01 -0.04 1.69 1.90 2k6gA10 LYS 468 HD3 0.10 -0.02 0.01 -0.04 1.68 1.73 2k6gA10 LYS 468 HE2 -0.00 0.08 0.06 -0.04 2.99 3.09 2k6gA10 LYS 468 HE3 -0.09 0.03 0.08 -0.04 2.99 2.97 2k6gA10 ILE 469 H 0.05 0.15 0.16 -0.55 8.25 8.06 2k6gA10 ILE 469 HA 0.08 0.23 0.81 -0.75 4.18 4.55 2k6gA10 ILE 469 HB 0.04 -0.03 0.15 -0.04 1.89 2.01 2k6gA10 ILE 469 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 2k6gA10 ILE 469 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 2k6gA10 ILE 469 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 2k6gA10 ILE 469 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 2k6gA10 ILE 470 H 0.10 0.72 0.45 -0.55 8.25 8.98 2k6gA10 ILE 470 HA 0.05 0.20 1.04 -0.75 4.18 4.71 2k6gA10 ILE 470 HB 0.00 -0.19 0.07 -0.04 1.89 1.73 2k6gA10 ILE 470 HG12 0.17 0.24 -0.02 -0.04 1.49 1.83 2k6gA10 ILE 470 HG13 0.07 -0.10 -0.20 -0.04 1.21 0.94 2k6gA10 ILE 470 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 2k6gA10 ILE 470 HD13 -0.01 0.00 -0.28 -0.04 0.88 0.55 2k6gA10 ASP 471 H 0.01 0.11 0.16 -0.55 8.40 8.13 2k6gA10 ASP 471 HA 0.01 0.26 0.59 -0.75 4.63 4.73 2k6gA10 ASP 471 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.72 2k6gA10 ASP 471 HB3 -0.01 -0.21 0.24 -0.04 2.70 2.68 2k6gA10 GLU 472 H -0.02 0.16 0.15 -0.55 8.60 8.35 2k6gA10 GLU 472 HA -0.06 0.16 0.48 -0.75 4.29 4.11 2k6gA10 GLU 472 HB2 -0.05 0.16 0.00 -0.04 2.09 2.16 2k6gA10 GLU 472 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 2k6gA10 GLU 472 HG2 -0.02 -0.10 0.19 -0.04 2.34 2.37 2k6gA10 GLU 472 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.35 2k6gA10 ASP 473 H -0.03 0.05 -0.08 -0.55 8.40 7.80 2k6gA10 ASP 473 HA -0.03 0.15 0.30 -0.75 4.63 4.29 2k6gA10 ASP 473 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.64 2k6gA10 ASP 473 HB3 -0.02 0.13 -0.00 -0.04 2.70 2.77 2k6gA10 GLY 474 H -0.03 -0.08 -0.47 -0.55 8.43 7.30 2k6gA10 GLY 474 HA2 -0.04 0.13 0.33 -0.51 4.01 3.93 2k6gA10 GLY 474 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.72 2k6gA10 LEU 475 H -0.08 0.37 -0.26 -0.55 8.37 7.86 2k6gA10 LEU 475 HA -0.19 0.12 0.42 -0.75 4.35 3.94 2k6gA10 LEU 475 HB2 -0.16 0.02 0.03 -0.04 1.64 1.49 2k6gA10 LEU 475 HB3 -0.17 0.04 0.15 -0.04 1.64 1.62 2k6gA10 LEU 475 HG -0.76 0.04 -0.07 -0.04 1.64 0.82 2k6gA10 LEU 475 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.55 2k6gA10 LEU 475 HD23 -0.37 0.00 -0.20 -0.04 0.89 0.28 2k6gA10 LEU 476 H -0.10 0.63 -0.06 -0.55 8.37 8.29 2k6gA10 LEU 476 HA -0.10 0.04 0.32 -0.75 4.35 3.86 2k6gA10 LEU 476 HB2 -0.06 0.06 0.04 -0.04 1.64 1.65 2k6gA10 LEU 476 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2k6gA10 LEU 476 HG -0.10 0.13 0.07 -0.04 1.64 1.70 2k6gA10 LEU 476 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 2k6gA10 LEU 476 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.71 2k6gA10 ASN 477 H -0.06 0.26 -0.54 -0.55 8.53 7.64 2k6gA10 ASN 477 HA -0.02 0.01 0.35 -0.75 4.76 4.34 2k6gA10 ASN 477 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 2k6gA10 ASN 477 HB3 -0.05 0.22 0.15 -0.04 2.79 3.07 2k6gA10 ASN 477 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2k6gA10 ASN 477 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 2k6gA10 LEU 478 H -0.05 0.39 -0.26 -0.55 8.37 7.90 2k6gA10 LEU 478 HA 0.01 0.05 0.38 -0.75 4.35 4.04 2k6gA10 LEU 478 HB2 0.01 0.09 0.08 -0.04 1.64 1.79 2k6gA10 LEU 478 HB3 0.06 0.09 0.02 -0.04 1.64 1.76 2k6gA10 LEU 478 HG -0.00 -0.04 0.03 -0.04 1.64 1.58 2k6gA10 LEU 478 HD13 -0.14 -0.04 0.05 -0.04 0.93 0.76 2k6gA10 LEU 478 HD23 0.10 0.02 0.02 -0.04 0.89 0.99 2k6gA10 ILE 479 H -0.01 0.22 -0.35 -0.55 8.25 7.56 2k6gA10 ILE 479 HA 0.08 0.09 0.45 -0.75 4.18 4.05 2k6gA10 ILE 479 HB -0.00 0.11 0.16 -0.04 1.89 2.12 2k6gA10 ILE 479 HG12 0.21 0.07 -0.05 -0.04 1.49 1.68 2k6gA10 ILE 479 HG13 -0.02 0.10 -0.02 -0.04 1.21 1.23 2k6gA10 ILE 479 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2k6gA10 ILE 479 HD13 -0.28 -0.02 -0.10 -0.04 0.88 0.44 2k6gA10 ARG 480 H 0.00 0.74 -0.01 -0.55 8.46 8.63 2k6gA10 ARG 480 HA 0.01 -0.06 0.39 -0.75 4.34 3.93 2k6gA10 ARG 480 HB2 -0.01 0.04 0.00 -0.04 1.90 1.90 2k6gA10 ARG 480 HB3 -0.00 0.03 -0.01 -0.04 1.80 1.78 2k6gA10 ARG 480 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 2k6gA10 ARG 480 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.54 2k6gA10 ARG 480 HD2 0.00 0.13 -0.01 -0.04 3.22 3.30 2k6gA10 ARG 480 HD3 0.02 -0.13 -0.15 -0.04 3.22 2.92 2k6gA10 ASN 481 H 0.01 0.54 -0.21 -0.55 8.53 8.31 2k6gA10 ASN 481 HA 0.01 0.01 0.48 -0.75 4.76 4.50 2k6gA10 ASN 481 HB2 0.01 0.04 0.10 -0.04 2.88 2.98 2k6gA10 ASN 481 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 2k6gA10 ASN 481 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2k6gA10 ASN 481 HD22 0.01 -0.05 0.00 -0.04 7.74 7.67 2k6gA10 LEU 482 H 0.02 0.20 -0.41 -0.55 8.37 7.63 2k6gA10 LEU 482 HA 0.01 0.15 0.82 -0.75 4.35 4.58 2k6gA10 LEU 482 HB2 0.02 0.04 0.21 -0.04 1.64 1.87 2k6gA10 LEU 482 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2k6gA10 LEU 482 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 2k6gA10 LEU 482 HD13 0.03 0.04 -0.03 -0.04 0.93 0.92 2k6gA10 LEU 482 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2k6gA10 GLU 483 H 0.02 0.52 0.16 -0.55 8.60 8.75 2k6gA10 GLU 483 HA 0.01 0.28 0.71 -0.75 4.29 4.53 2k6gA10 GLU 483 HB2 0.02 -0.27 0.17 -0.04 2.09 1.97 2k6gA10 GLU 483 HB3 0.01 0.05 0.04 -0.04 1.99 2.06 2k6gA10 GLU 483 HG2 0.00 -0.05 -0.23 -0.04 2.34 2.02 2k6gA10 GLU 483 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.17