============================================================================= 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 6.007 15.707 2.711 -99.200 -91.000 TYR 8 0.840 6.283 16.247 -3.337 -99.200 -91.000 TYR 11 0.840 2.900 19.190 -6.527 -99.200 -91.000 PHE 38 1.000 -2.578 -7.203 0.279 -99.200 -91.000 TYR 59 0.840 -12.353 -8.818 0.196 -99.200 -91.000 TYR 73 0.840 1.132 -8.862 -3.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6gA12 LYS 375 HA 0.01 -0.12 0.19 -0.75 4.32 3.65 2k6gA12 LYS 375 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2k6gA12 LYS 375 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.65 2k6gA12 LYS 375 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2k6gA12 LYS 375 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2k6gA12 LYS 375 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2k6gA12 LYS 375 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 2k6gA12 LYS 375 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2k6gA12 LYS 375 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.94 2k6gA12 ARG 376 H 0.02 0.16 0.01 -0.55 8.46 8.09 2k6gA12 ARG 376 HA 0.02 0.18 0.89 -0.75 4.34 4.68 2k6gA12 ARG 376 HB2 0.04 0.09 -0.09 -0.04 1.90 1.90 2k6gA12 ARG 376 HB3 0.05 -0.12 0.08 -0.04 1.80 1.77 2k6gA12 ARG 376 HG2 0.04 -0.19 0.02 -0.04 1.67 1.50 2k6gA12 ARG 376 HG3 0.03 0.26 -0.20 -0.04 1.67 1.72 2k6gA12 ARG 376 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2k6gA12 ARG 376 HD3 0.02 0.00 0.12 -0.04 3.22 3.32 2k6gA12 THR 377 H 0.02 0.20 0.08 -0.55 8.28 8.02 2k6gA12 THR 377 HA 0.03 0.01 0.61 -0.75 4.39 4.28 2k6gA12 THR 377 HB 0.01 0.03 0.15 -0.04 4.32 4.47 2k6gA12 THR 377 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2k6gA12 ASN 378 H 0.05 0.10 0.17 -0.55 8.53 8.30 2k6gA12 ASN 378 HA 0.06 -0.04 0.45 -0.75 4.76 4.48 2k6gA12 ASN 378 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.83 2k6gA12 ASN 378 HB3 -0.03 0.24 0.40 -0.04 2.79 3.36 2k6gA12 ASN 378 HD21 -0.06 0.07 0.02 -0.04 7.03 7.01 2k6gA12 ASN 378 HD22 -0.13 0.01 -0.03 -0.04 7.74 7.55 2k6gA12 TYR 379 H 0.15 0.15 0.12 -0.55 8.29 8.16 2k6gA12 TYR 379 HA 0.03 0.18 0.22 -0.75 4.56 4.23 2k6gA12 TYR 379 HB2 0.20 -0.04 0.19 -0.04 3.06 3.37 2k6gA12 TYR 379 HB3 0.01 0.08 0.13 -0.04 2.98 3.16 2k6gA12 TYR 379 HD2 0.11 -0.04 0.08 -0.04 7.15 7.26 2k6gA12 TYR 379 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 2k6gA12 GLN 380 H -0.03 0.85 -0.33 -0.55 8.47 8.42 2k6gA12 GLN 380 HA -0.13 0.03 0.21 -0.75 4.36 3.71 2k6gA12 GLN 380 HB2 -0.05 0.03 0.03 -0.04 2.15 2.12 2k6gA12 GLN 380 HB3 -0.08 -0.00 0.04 -0.04 2.02 1.93 2k6gA12 GLN 380 HG2 -0.01 0.30 0.12 -0.04 2.40 2.76 2k6gA12 GLN 380 HG3 0.00 -0.06 0.02 -0.04 2.39 2.31 2k6gA12 GLN 380 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2k6gA12 GLN 380 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2k6gA12 ALA 381 H 0.05 0.17 -0.15 -0.55 8.40 7.92 2k6gA12 ALA 381 HA 0.04 0.14 0.43 -0.75 4.34 4.20 2k6gA12 ALA 381 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 2k6gA12 TYR 382 H 0.15 0.07 -0.18 -0.55 8.29 7.79 2k6gA12 TYR 382 HA -0.97 0.11 0.35 -0.75 4.56 3.31 2k6gA12 TYR 382 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 2k6gA12 TYR 382 HB3 0.03 0.02 0.14 -0.04 2.98 3.13 2k6gA12 TYR 382 HD2 0.09 0.00 -0.00 -0.04 7.15 7.20 2k6gA12 TYR 382 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 2k6gA12 ARG 383 H 0.02 0.59 -0.12 -0.55 8.46 8.40 2k6gA12 ARG 383 HA -0.21 0.00 0.33 -0.75 4.34 3.70 2k6gA12 ARG 383 HB2 -0.06 0.02 0.03 -0.04 1.90 1.85 2k6gA12 ARG 383 HB3 -0.11 0.09 0.06 -0.04 1.80 1.80 2k6gA12 ARG 383 HG2 -0.15 -0.04 -0.04 -0.04 1.67 1.40 2k6gA12 ARG 383 HG3 -0.08 0.04 -0.11 -0.04 1.67 1.48 2k6gA12 ARG 383 HD2 -0.04 0.04 0.06 -0.04 3.22 3.24 2k6gA12 ARG 383 HD3 0.21 -0.05 0.01 -0.04 3.22 3.35 2k6gA12 SER 384 H -0.12 0.42 -0.32 -0.55 8.46 7.89 2k6gA12 SER 384 HA -0.05 0.01 0.29 -0.75 4.49 3.98 2k6gA12 SER 384 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 2k6gA12 SER 384 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2k6gA12 TYR 385 H -0.25 0.33 -0.22 -0.55 8.29 7.60 2k6gA12 TYR 385 HA -0.02 0.14 0.61 -0.75 4.56 4.54 2k6gA12 TYR 385 HB2 -0.02 0.00 0.08 -0.04 3.06 3.09 2k6gA12 TYR 385 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.97 2k6gA12 TYR 385 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 2k6gA12 TYR 385 HE2 0.11 -0.05 -0.08 -0.04 6.85 6.79 2k6gA12 LEU 386 H -0.38 0.38 -0.16 -0.55 8.37 7.66 2k6gA12 LEU 386 HA -0.05 0.05 0.53 -0.75 4.35 4.12 2k6gA12 LEU 386 HB2 -0.22 0.09 0.12 -0.04 1.64 1.59 2k6gA12 LEU 386 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 2k6gA12 LEU 386 HG -0.89 0.40 0.02 -0.04 1.64 1.14 2k6gA12 LEU 386 HD13 -0.54 -0.06 -0.22 -0.04 0.93 0.06 2k6gA12 LEU 386 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.52 2k6gA12 ASN 387 H -0.09 0.47 -0.29 -0.55 8.53 8.07 2k6gA12 ASN 387 HA -0.03 0.04 0.38 -0.75 4.76 4.40 2k6gA12 ASN 387 HB2 -0.05 0.14 0.09 -0.04 2.88 3.01 2k6gA12 ASN 387 HB3 -0.03 -0.12 0.19 -0.04 2.79 2.79 2k6gA12 ASN 387 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2k6gA12 ASN 387 HD22 -0.03 -0.09 0.00 -0.04 7.74 7.58 2k6gA12 ARG 388 H 0.00 0.33 -0.94 -0.55 8.46 7.30 2k6gA12 ARG 388 HA 0.00 0.01 0.89 -0.75 4.34 4.50 2k6gA12 ARG 388 HB2 0.03 0.15 0.20 -0.04 1.90 2.24 2k6gA12 ARG 388 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 2k6gA12 ARG 388 HG2 0.05 0.19 0.12 -0.04 1.67 1.98 2k6gA12 ARG 388 HG3 0.05 -0.08 0.05 -0.04 1.67 1.65 2k6gA12 ARG 388 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 2k6gA12 ARG 388 HD3 0.01 0.03 -0.04 -0.04 3.22 3.19 2k6gA12 GLU 389 H -0.00 0.14 0.03 -0.55 8.60 8.22 2k6gA12 GLU 389 HA -0.00 0.41 0.82 -0.75 4.29 4.76 2k6gA12 GLU 389 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.15 2k6gA12 GLU 389 HB3 -0.01 -0.11 0.18 -0.04 1.99 2.01 2k6gA12 GLU 389 HG2 -0.01 -0.19 -0.04 -0.04 2.34 2.05 2k6gA12 GLU 389 HG3 -0.01 0.09 -0.16 -0.04 2.34 2.21 2k6gA12 GLY 390 H -0.00 0.07 0.02 -0.55 8.43 7.97 2k6gA12 GLY 390 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2k6gA12 GLY 390 HA3 -0.00 0.21 0.75 -0.51 4.01 4.46 2k6gA12 PRO 391 HA -0.01 0.10 0.37 -0.51 4.44 4.39 2k6gA12 PRO 391 HB2 -0.01 -0.13 -0.22 -0.04 2.28 1.88 2k6gA12 PRO 391 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 2k6gA12 PRO 391 HG2 -0.01 0.07 -0.04 -0.04 2.03 2.01 2k6gA12 PRO 391 HG3 -0.01 0.10 -0.01 -0.04 2.03 2.07 2k6gA12 PRO 391 HD2 -0.01 0.00 -0.13 -0.04 3.68 3.50 2k6gA12 PRO 391 HD3 -0.01 0.29 -0.07 -0.04 3.65 3.83 2k6gA12 LYS 392 H -0.01 0.14 0.18 -0.55 8.42 8.18 2k6gA12 LYS 392 HA -0.01 0.25 0.91 -0.75 4.32 4.71 2k6gA12 LYS 392 HB2 -0.01 0.01 0.07 -0.04 1.87 1.91 2k6gA12 LYS 392 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 2k6gA12 LYS 392 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.36 2k6gA12 LYS 392 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2k6gA12 LYS 392 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 2k6gA12 LYS 392 HD3 -0.01 0.15 -0.13 -0.04 1.68 1.65 2k6gA12 LYS 392 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2k6gA12 LYS 392 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2k6gA12 ALA 393 H -0.01 0.02 0.04 -0.55 8.40 7.91 2k6gA12 ALA 393 HA -0.01 0.23 0.78 -0.75 4.34 4.58 2k6gA12 ALA 393 HB3 -0.01 0.05 0.04 -0.04 1.41 1.46 2k6gA12 LEU 394 H -0.01 0.30 -0.66 -0.55 8.37 7.45 2k6gA12 LEU 394 HA -0.01 0.12 0.07 -0.75 4.35 3.77 2k6gA12 LEU 394 HB2 -0.02 -0.17 -0.07 -0.04 1.64 1.34 2k6gA12 LEU 394 HB3 -0.02 0.05 -0.54 -0.04 1.64 1.10 2k6gA12 LEU 394 HG -0.01 0.12 -0.17 -0.04 1.64 1.54 2k6gA12 LEU 394 HD13 -0.01 -0.04 -0.27 -0.04 0.93 0.56 2k6gA12 LEU 394 HD23 -0.01 -0.04 -0.22 -0.04 0.89 0.57 2k6gA12 GLY 395 H -0.02 0.02 -0.12 -0.55 8.43 7.76 2k6gA12 GLY 395 HA2 -0.03 0.29 0.94 -0.51 4.01 4.70 2k6gA12 GLY 395 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.79 2k6gA12 SER 396 H -0.02 -0.02 -0.34 -0.55 8.46 7.53 2k6gA12 SER 396 HA -0.02 0.15 0.03 -0.75 4.49 3.90 2k6gA12 SER 396 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.86 2k6gA12 SER 396 HB3 -0.01 0.10 0.03 -0.04 3.93 4.02 2k6gA12 LYS 397 H -0.02 0.28 -0.42 -0.55 8.42 7.71 2k6gA12 LYS 397 HA -0.01 0.04 0.41 -0.75 4.32 4.01 2k6gA12 LYS 397 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 2k6gA12 LYS 397 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2k6gA12 LYS 397 HG2 -0.02 0.06 -0.28 -0.04 1.46 1.18 2k6gA12 LYS 397 HG3 -0.02 -0.02 -0.24 -0.04 1.46 1.14 2k6gA12 LYS 397 HD2 -0.01 -0.11 -0.08 -0.04 1.69 1.44 2k6gA12 LYS 397 HD3 -0.02 0.09 0.01 -0.04 1.68 1.72 2k6gA12 LYS 397 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2k6gA12 LYS 397 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2k6gA12 GLU 398 H -0.02 0.32 -0.53 -0.55 8.60 7.82 2k6gA12 GLU 398 HA -0.01 0.22 0.85 -0.75 4.29 4.59 2k6gA12 GLU 398 HB2 -0.02 0.05 -0.22 -0.04 2.09 1.85 2k6gA12 GLU 398 HB3 -0.03 -0.10 0.06 -0.04 1.99 1.88 2k6gA12 GLU 398 HG2 -0.03 -0.04 -0.30 -0.04 2.34 1.94 2k6gA12 GLU 398 HG3 -0.02 0.06 -0.15 -0.04 2.34 2.19 2k6gA12 ILE 399 H -0.04 0.03 0.11 -0.55 8.25 7.81 2k6gA12 ILE 399 HA -0.07 -0.02 0.41 -0.75 4.18 3.75 2k6gA12 ILE 399 HB -0.03 0.22 0.28 -0.04 1.89 2.33 2k6gA12 ILE 399 HG12 -0.04 0.16 -0.26 -0.04 1.49 1.31 2k6gA12 ILE 399 HG13 -0.03 -0.05 -0.13 -0.04 1.21 0.95 2k6gA12 ILE 399 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2k6gA12 ILE 399 HD13 -0.06 -0.07 0.00 -0.04 0.88 0.71 2k6gA12 PRO 400 HA -0.01 0.07 0.36 -0.51 4.44 4.35 2k6gA12 PRO 400 HB2 -0.02 -0.04 -0.06 -0.04 2.28 2.12 2k6gA12 PRO 400 HB3 -0.03 0.04 0.06 -0.04 2.02 2.06 2k6gA12 PRO 400 HG2 -0.14 0.06 0.09 -0.04 2.03 2.00 2k6gA12 PRO 400 HG3 -0.08 0.00 0.09 -0.04 2.03 2.00 2k6gA12 PRO 400 HD2 -0.11 0.09 0.21 -0.04 3.68 3.83 2k6gA12 PRO 400 HD3 -0.06 0.05 0.16 -0.04 3.65 3.76 2k6gA12 LYS 401 H 0.03 0.14 0.12 -0.55 8.42 8.15 2k6gA12 LYS 401 HA 0.16 0.22 0.66 -0.75 4.32 4.61 2k6gA12 LYS 401 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 2k6gA12 LYS 401 HB3 0.05 0.00 0.18 -0.04 1.79 1.98 2k6gA12 LYS 401 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 2k6gA12 LYS 401 HG3 0.02 0.05 0.06 -0.04 1.46 1.54 2k6gA12 LYS 401 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2k6gA12 LYS 401 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2k6gA12 LYS 401 HE2 0.00 0.05 0.03 -0.04 2.99 3.04 2k6gA12 LYS 401 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 2k6gA12 GLY 402 H 0.11 0.03 -0.70 -0.55 8.43 7.33 2k6gA12 GLY 402 HA2 0.04 0.06 0.29 -0.51 4.01 3.89 2k6gA12 GLY 402 HA3 0.08 0.11 0.19 -0.51 4.01 3.88 2k6gA12 ALA 403 H 0.06 0.46 0.25 -0.55 8.40 8.62 2k6gA12 ALA 403 HA -0.04 0.03 0.34 -0.75 4.34 3.91 2k6gA12 ALA 403 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 2k6gA12 GLU 404 H -0.24 0.23 0.31 -0.55 8.60 8.35 2k6gA12 GLU 404 HA -1.80 0.11 0.40 -0.75 4.29 2.24 2k6gA12 GLU 404 HB2 -0.30 -0.06 0.12 -0.04 2.09 1.81 2k6gA12 GLU 404 HB3 -0.54 0.08 0.07 -0.04 1.99 1.56 2k6gA12 GLU 404 HG2 -0.99 0.00 -0.01 -0.04 2.34 1.31 2k6gA12 GLU 404 HG3 -0.36 0.19 0.13 -0.04 2.34 2.26 2k6gA12 ASN 405 H -0.13 0.02 -0.16 -0.55 8.53 7.71 2k6gA12 ASN 405 HA -0.04 0.23 0.65 -0.75 4.76 4.85 2k6gA12 ASN 405 HB2 -0.01 0.08 0.11 -0.04 2.88 3.03 2k6gA12 ASN 405 HB3 -0.04 -0.01 0.06 -0.04 2.79 2.76 2k6gA12 ASN 405 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.94 2k6gA12 ASN 405 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 2k6gA12 CYS 406 H 0.01 0.28 -0.58 -0.55 8.50 7.66 2k6gA12 CYS 406 HA 0.06 0.09 0.33 -0.75 4.58 4.31 2k6gA12 CYS 406 HB2 0.05 -0.10 0.04 -0.04 2.97 2.92 2k6gA12 CYS 406 HB3 0.11 0.10 0.01 -0.04 2.97 3.15 2k6gA12 LEU 407 H 0.16 0.24 -0.20 -0.55 8.37 8.03 2k6gA12 LEU 407 HA 0.36 0.11 0.49 -0.75 4.35 4.56 2k6gA12 LEU 407 HB2 0.18 0.18 -0.04 -0.04 1.64 1.92 2k6gA12 LEU 407 HB3 0.20 -0.09 0.01 -0.04 1.64 1.72 2k6gA12 LEU 407 HG 0.13 0.04 -0.04 -0.04 1.64 1.73 2k6gA12 LEU 407 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.37 2k6gA12 LEU 407 HD23 -0.21 -0.02 -0.21 -0.04 0.89 0.41 2k6gA12 GLU 408 H 0.11 0.02 -0.72 -0.55 8.60 7.46 2k6gA12 GLU 408 HA 0.09 0.06 0.16 -0.75 4.29 3.85 2k6gA12 GLU 408 HB2 0.03 0.24 0.13 -0.04 2.09 2.45 2k6gA12 GLU 408 HB3 0.03 0.10 0.23 -0.04 1.99 2.31 2k6gA12 GLU 408 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 2k6gA12 GLU 408 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2k6gA12 GLY 409 H 0.08 0.34 0.24 -0.55 8.43 8.54 2k6gA12 GLY 409 HA2 0.03 -0.07 0.33 -0.51 4.01 3.80 2k6gA12 GLY 409 HA3 0.04 0.20 0.92 -0.51 4.01 4.67 2k6gA12 LEU 410 H 0.09 0.38 0.03 -0.55 8.37 8.32 2k6gA12 LEU 410 HA -0.02 0.23 1.05 -0.75 4.35 4.86 2k6gA12 LEU 410 HB2 -0.14 0.08 0.26 -0.04 1.64 1.80 2k6gA12 LEU 410 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.49 2k6gA12 LEU 410 HG -0.11 -0.02 -0.15 -0.04 1.64 1.32 2k6gA12 LEU 410 HD13 -0.05 0.01 0.01 -0.04 0.93 0.85 2k6gA12 LEU 410 HD23 0.17 -0.00 -0.18 -0.04 0.89 0.84 2k6gA12 ILE 411 H -0.16 0.44 0.37 -0.55 8.25 8.35 2k6gA12 ILE 411 HA 0.05 0.13 1.11 -0.75 4.18 4.71 2k6gA12 ILE 411 HB -0.06 -0.13 0.01 -0.04 1.89 1.67 2k6gA12 ILE 411 HG12 -0.04 0.22 -0.08 -0.04 1.49 1.55 2k6gA12 ILE 411 HG13 -0.02 -0.15 -0.17 -0.04 1.21 0.84 2k6gA12 ILE 411 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2k6gA12 ILE 411 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 2k6gA12 PHE 412 H 0.18 0.89 0.39 -0.55 8.34 9.25 2k6gA12 PHE 412 HA 0.07 0.32 1.11 -0.75 4.62 5.37 2k6gA12 PHE 412 HB2 0.02 -0.02 -0.03 -0.04 3.15 3.08 2k6gA12 PHE 412 HB3 0.02 -0.09 -0.08 -0.04 3.06 2.88 2k6gA12 PHE 412 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.10 2k6gA12 PHE 412 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.20 2k6gA12 PHE 412 HZ -0.05 0.03 -0.08 -0.04 7.32 7.17 2k6gA12 VAL 413 H 0.14 0.50 0.24 -0.55 8.24 8.58 2k6gA12 VAL 413 HA 0.08 0.38 1.11 -0.75 4.13 4.95 2k6gA12 VAL 413 HB 0.04 -0.02 0.04 -0.04 2.12 2.15 2k6gA12 VAL 413 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.51 2k6gA12 VAL 413 HG23 0.02 -0.03 -0.37 -0.04 0.95 0.53 2k6gA12 ILE 414 H 0.06 0.33 0.19 -0.55 8.25 8.28 2k6gA12 ILE 414 HA 0.06 0.34 1.15 -0.75 4.18 4.98 2k6gA12 ILE 414 HB 0.04 -0.00 -0.12 -0.04 1.89 1.77 2k6gA12 ILE 414 HG12 0.02 -0.00 -0.34 -0.04 1.49 1.12 2k6gA12 ILE 414 HG13 0.02 0.08 -0.08 -0.04 1.21 1.19 2k6gA12 ILE 414 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 2k6gA12 ILE 414 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 2k6gA12 THR 415 H 0.03 0.81 0.33 -0.55 8.28 8.90 2k6gA12 THR 415 HA 0.02 0.10 0.69 -0.75 4.39 4.45 2k6gA12 THR 415 HB 0.03 0.11 -0.10 -0.04 4.32 4.32 2k6gA12 THR 415 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 2k6gA12 GLY 416 H 0.02 0.11 0.08 -0.55 8.43 8.09 2k6gA12 GLY 416 HA2 0.01 0.09 0.22 -0.51 4.01 3.82 2k6gA12 GLY 416 HA3 0.01 0.02 -0.01 -0.51 4.01 3.52 2k6gA12 VAL 417 H -0.01 0.36 0.14 -0.55 8.24 8.18 2k6gA12 VAL 417 HA -0.01 0.15 0.84 -0.75 4.13 4.37 2k6gA12 VAL 417 HB -0.01 -0.02 0.00 -0.04 2.12 2.05 2k6gA12 VAL 417 HG13 -0.02 0.05 0.03 -0.04 0.97 0.99 2k6gA12 VAL 417 HG23 -0.01 0.04 -0.19 -0.04 0.95 0.74 2k6gA12 LEU 418 H -0.01 0.11 -0.02 -0.55 8.37 7.91 2k6gA12 LEU 418 HA 0.00 0.14 0.50 -0.75 4.35 4.24 2k6gA12 LEU 418 HB2 -0.01 -0.15 0.14 -0.04 1.64 1.58 2k6gA12 LEU 418 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2k6gA12 LEU 418 HG -0.01 -0.10 -0.10 -0.04 1.64 1.39 2k6gA12 LEU 418 HD13 0.01 0.01 -0.30 -0.04 0.93 0.60 2k6gA12 LEU 418 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 2k6gA12 GLU 419 H -0.01 -0.13 0.08 -0.55 8.60 8.00 2k6gA12 GLU 419 HA -0.00 0.38 0.81 -0.75 4.29 4.72 2k6gA12 GLU 419 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 2k6gA12 GLU 419 HB3 -0.01 -0.11 0.15 -0.04 1.99 1.98 2k6gA12 GLU 419 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 2k6gA12 GLU 419 HG3 -0.00 0.08 -0.10 -0.04 2.34 2.27 2k6gA12 SER 420 H -0.01 -0.04 0.03 -0.55 8.46 7.89 2k6gA12 SER 420 HA -0.01 0.13 0.45 -0.75 4.49 4.31 2k6gA12 SER 420 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2k6gA12 SER 420 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.80 2k6gA12 ILE 421 H -0.02 0.37 0.04 -0.55 8.25 8.10 2k6gA12 ILE 421 HA -0.02 0.02 0.23 -0.75 4.18 3.65 2k6gA12 ILE 421 HB -0.02 -0.17 -0.13 -0.04 1.89 1.53 2k6gA12 ILE 421 HG12 -0.04 -0.09 0.03 -0.04 1.49 1.35 2k6gA12 ILE 421 HG13 -0.03 0.27 0.16 -0.04 1.21 1.56 2k6gA12 ILE 421 HG23 -0.03 0.05 -0.24 -0.04 0.93 0.67 2k6gA12 ILE 421 HD13 -0.06 0.00 -0.03 -0.04 0.88 0.75 2k6gA12 GLU 422 H -0.02 0.10 0.09 -0.55 8.60 8.23 2k6gA12 GLU 422 HA -0.01 0.37 1.09 -0.75 4.29 4.98 2k6gA12 GLU 422 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.13 2k6gA12 GLU 422 HB3 -0.01 -0.13 0.03 -0.04 1.99 1.84 2k6gA12 GLU 422 HG2 -0.01 0.11 0.03 -0.04 2.34 2.42 2k6gA12 GLU 422 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 2k6gA12 ARG 423 H -0.01 0.26 0.13 -0.55 8.46 8.29 2k6gA12 ARG 423 HA -0.01 0.13 0.28 -0.75 4.34 3.99 2k6gA12 ARG 423 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.94 2k6gA12 ARG 423 HB3 0.00 0.08 0.01 -0.04 1.80 1.84 2k6gA12 ARG 423 HG2 -0.00 -0.02 0.09 -0.04 1.67 1.69 2k6gA12 ARG 423 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 2k6gA12 ARG 423 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 2k6gA12 ARG 423 HD3 0.00 0.01 -0.09 -0.04 3.22 3.11 2k6gA12 ASP 424 H -0.01 0.09 -0.21 -0.55 8.40 7.72 2k6gA12 ASP 424 HA -0.01 0.13 0.31 -0.75 4.63 4.31 2k6gA12 ASP 424 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 2k6gA12 ASP 424 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2k6gA12 GLU 425 H -0.02 0.11 -0.39 -0.55 8.60 7.75 2k6gA12 GLU 425 HA -0.04 0.14 0.29 -0.75 4.29 3.92 2k6gA12 GLU 425 HB2 -0.03 0.04 0.11 -0.04 2.09 2.16 2k6gA12 GLU 425 HB3 -0.04 0.06 0.06 -0.04 1.99 2.02 2k6gA12 GLU 425 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.25 2k6gA12 GLU 425 HG3 -0.02 -0.19 0.06 -0.04 2.34 2.15 2k6gA12 ALA 426 H -0.04 0.34 -0.26 -0.55 8.40 7.90 2k6gA12 ALA 426 HA -0.09 0.11 0.57 -0.75 4.34 4.18 2k6gA12 ALA 426 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2k6gA12 LYS 427 H -0.03 0.58 -0.01 -0.55 8.42 8.41 2k6gA12 LYS 427 HA -0.02 0.02 0.24 -0.75 4.32 3.81 2k6gA12 LYS 427 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2k6gA12 LYS 427 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2k6gA12 LYS 427 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 2k6gA12 LYS 427 HG3 -0.00 0.15 0.05 -0.04 1.46 1.62 2k6gA12 LYS 427 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 2k6gA12 LYS 427 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 2k6gA12 LYS 427 HE2 0.00 -0.13 -0.24 -0.04 2.99 2.58 2k6gA12 LYS 427 HE3 -0.00 -0.00 -0.16 -0.04 2.99 2.79 2k6gA12 SER 428 H -0.03 0.59 -0.13 -0.55 8.46 8.35 2k6gA12 SER 428 HA -0.01 0.03 0.33 -0.75 4.49 4.08 2k6gA12 SER 428 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2k6gA12 SER 428 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 2k6gA12 LEU 429 H -0.09 0.21 -0.48 -0.55 8.37 7.46 2k6gA12 LEU 429 HA -0.17 0.10 0.47 -0.75 4.35 4.00 2k6gA12 LEU 429 HB2 -0.18 0.00 0.12 -0.04 1.64 1.54 2k6gA12 LEU 429 HB3 -0.20 0.14 0.20 -0.04 1.64 1.74 2k6gA12 LEU 429 HG -0.55 -0.00 -0.21 -0.04 1.64 0.83 2k6gA12 LEU 429 HD13 -0.59 0.01 -0.00 -0.04 0.93 0.31 2k6gA12 LEU 429 HD23 -0.25 -0.04 0.01 -0.04 0.89 0.57 2k6gA12 ILE 430 H -0.13 0.54 -0.02 -0.55 8.25 8.10 2k6gA12 ILE 430 HA -0.16 0.02 0.22 -0.75 4.18 3.50 2k6gA12 ILE 430 HB -0.03 -0.01 0.03 -0.04 1.89 1.85 2k6gA12 ILE 430 HG12 -0.37 -0.02 -0.08 -0.04 1.49 0.98 2k6gA12 ILE 430 HG13 -0.17 0.28 -0.00 -0.04 1.21 1.28 2k6gA12 ILE 430 HG23 0.06 0.05 -0.38 -0.04 0.93 0.62 2k6gA12 ILE 430 HD13 -0.03 -0.04 -0.21 -0.04 0.88 0.55 2k6gA12 GLU 431 H -0.00 0.58 -0.07 -0.55 8.60 8.56 2k6gA12 GLU 431 HA 0.06 0.33 0.38 -0.75 4.29 4.30 2k6gA12 GLU 431 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2k6gA12 GLU 431 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2k6gA12 GLU 431 HG2 0.02 -0.00 0.10 -0.04 2.34 2.42 2k6gA12 GLU 431 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 2k6gA12 ARG 432 H 0.05 0.31 -0.38 -0.55 8.46 7.89 2k6gA12 ARG 432 HA 0.08 0.00 0.47 -0.75 4.34 4.13 2k6gA12 ARG 432 HB2 0.08 -0.02 0.16 -0.04 1.90 2.08 2k6gA12 ARG 432 HB3 0.19 0.17 0.20 -0.04 1.80 2.31 2k6gA12 ARG 432 HG2 0.21 0.02 -0.19 -0.04 1.67 1.67 2k6gA12 ARG 432 HG3 0.09 -0.07 0.08 -0.04 1.67 1.74 2k6gA12 ARG 432 HD2 0.10 -0.05 0.01 -0.04 3.22 3.24 2k6gA12 ARG 432 HD3 0.29 0.04 -0.00 -0.04 3.22 3.50 2k6gA12 TYR 433 H 0.24 0.36 -0.36 -0.55 8.29 7.99 2k6gA12 TYR 433 HA -0.00 0.12 0.56 -0.75 4.56 4.48 2k6gA12 TYR 433 HB2 -0.05 0.09 0.13 -0.04 3.06 3.18 2k6gA12 TYR 433 HB3 -0.02 -0.19 0.21 -0.04 2.98 2.95 2k6gA12 TYR 433 HD2 -0.03 -0.10 -0.13 -0.04 7.15 6.85 2k6gA12 TYR 433 HE2 -0.03 -0.09 -0.33 -0.04 6.85 6.36 2k6gA12 GLY 434 H 0.10 0.34 -0.79 -0.55 8.43 7.54 2k6gA12 GLY 434 HA2 0.06 0.01 0.26 -0.51 4.01 3.82 2k6gA12 GLY 434 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 2k6gA12 GLY 435 H 0.13 0.28 -0.59 -0.55 8.43 7.71 2k6gA12 GLY 435 HA2 0.16 0.27 0.85 -0.51 4.01 4.77 2k6gA12 GLY 435 HA3 0.25 -0.06 0.16 -0.51 4.01 3.85 2k6gA12 LYS 436 H 0.12 0.45 0.33 -0.55 8.42 8.77 2k6gA12 LYS 436 HA 0.07 0.15 0.93 -0.75 4.32 4.72 2k6gA12 LYS 436 HB2 0.05 0.07 0.01 -0.04 1.87 1.96 2k6gA12 LYS 436 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 2k6gA12 LYS 436 HG2 0.04 -0.07 -0.41 -0.04 1.46 0.98 2k6gA12 LYS 436 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 2k6gA12 LYS 436 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.54 2k6gA12 LYS 436 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 2k6gA12 LYS 436 HE2 0.02 0.08 -0.05 -0.04 2.99 3.00 2k6gA12 LYS 436 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.81 2k6gA12 VAL 437 H 0.06 0.20 0.15 -0.55 8.24 8.11 2k6gA12 VAL 437 HA 0.11 0.57 1.30 -0.75 4.13 5.36 2k6gA12 VAL 437 HB 0.08 -0.00 -0.08 -0.04 2.12 2.07 2k6gA12 VAL 437 HG13 0.03 -0.02 0.08 -0.04 0.97 1.01 2k6gA12 VAL 437 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.86 2k6gA12 THR 438 H 0.06 0.63 0.40 -0.55 8.28 8.83 2k6gA12 THR 438 HA 0.03 0.16 0.70 -0.75 4.39 4.53 2k6gA12 THR 438 HB 0.03 0.11 -0.17 -0.04 4.32 4.25 2k6gA12 THR 438 HG23 0.03 0.03 -0.13 -0.04 1.22 1.10 2k6gA12 GLY 439 H 0.02 0.17 0.17 -0.55 8.43 8.24 2k6gA12 GLY 439 HA2 0.03 0.25 0.85 -0.51 4.01 4.63 2k6gA12 GLY 439 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 2k6gA12 ASN 440 H 0.02 0.09 -0.14 -0.55 8.53 7.95 2k6gA12 ASN 440 HA 0.01 0.15 0.91 -0.75 4.76 5.09 2k6gA12 ASN 440 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 2k6gA12 ASN 440 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2k6gA12 ASN 440 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 2k6gA12 ASN 440 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2k6gA12 VAL 441 H 0.01 0.12 0.06 -0.55 8.24 7.88 2k6gA12 VAL 441 HA 0.00 0.04 0.40 -0.75 4.13 3.82 2k6gA12 VAL 441 HB 0.01 -0.00 -0.01 -0.04 2.12 2.07 2k6gA12 VAL 441 HG13 0.00 0.01 0.09 -0.04 0.97 1.02 2k6gA12 VAL 441 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 2k6gA12 SER 442 H -0.01 0.12 0.15 -0.55 8.46 8.16 2k6gA12 SER 442 HA -0.01 0.22 0.71 -0.75 4.49 4.65 2k6gA12 SER 442 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.83 2k6gA12 SER 442 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2k6gA12 LYS 443 H -0.02 0.18 0.13 -0.55 8.42 8.16 2k6gA12 LYS 443 HA -0.03 0.16 0.35 -0.75 4.32 4.05 2k6gA12 LYS 443 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2k6gA12 LYS 443 HB3 -0.02 0.11 0.10 -0.04 1.79 1.93 2k6gA12 LYS 443 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.45 2k6gA12 LYS 443 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.40 2k6gA12 LYS 443 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2k6gA12 LYS 443 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2k6gA12 LYS 443 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2k6gA12 LYS 443 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 2k6gA12 LYS 444 H -0.03 -0.03 -0.26 -0.55 8.42 7.55 2k6gA12 LYS 444 HA -0.05 0.30 0.74 -0.75 4.32 4.56 2k6gA12 LYS 444 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 2k6gA12 LYS 444 HB3 -0.03 0.10 0.15 -0.04 1.79 1.97 2k6gA12 LYS 444 HG2 -0.02 -0.14 -0.09 -0.04 1.46 1.17 2k6gA12 LYS 444 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 2k6gA12 LYS 444 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 2k6gA12 LYS 444 HD3 -0.03 0.13 -0.24 -0.04 1.68 1.50 2k6gA12 LYS 444 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2k6gA12 LYS 444 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2k6gA12 THR 445 H -0.06 0.27 -0.59 -0.55 8.28 7.35 2k6gA12 THR 445 HA -0.09 0.06 0.47 -0.75 4.39 4.07 2k6gA12 THR 445 HB -0.06 0.08 0.01 -0.04 4.32 4.31 2k6gA12 THR 445 HG23 -0.06 -0.04 -0.29 -0.04 1.22 0.79 2k6gA12 ASN 446 H -0.12 0.12 -0.17 -0.55 8.53 7.81 2k6gA12 ASN 446 HA -0.23 0.12 0.34 -0.75 4.76 4.24 2k6gA12 ASN 446 HB2 -0.20 0.01 -0.15 -0.04 2.88 2.50 2k6gA12 ASN 446 HB3 -0.27 0.29 0.24 -0.04 2.79 3.00 2k6gA12 ASN 446 HD21 -0.15 0.05 -0.01 -0.04 7.03 6.89 2k6gA12 ASN 446 HD22 -0.25 -0.05 -0.03 -0.04 7.74 7.38 2k6gA12 TYR 447 H -0.19 0.47 -0.52 -0.55 8.29 7.50 2k6gA12 TYR 447 HA -0.04 0.26 1.05 -0.75 4.56 5.07 2k6gA12 TYR 447 HB2 -0.45 0.07 0.09 -0.04 3.06 2.73 2k6gA12 TYR 447 HB3 0.11 -0.08 -0.13 -0.04 2.98 2.84 2k6gA12 TYR 447 HD2 -0.15 0.03 -0.10 -0.04 7.15 6.89 2k6gA12 TYR 447 HE2 0.03 0.01 -0.07 -0.04 6.85 6.77 2k6gA12 LEU 448 H 0.10 0.92 0.25 -0.55 8.37 9.09 2k6gA12 LEU 448 HA 0.08 0.19 1.02 -0.75 4.35 4.88 2k6gA12 LEU 448 HB2 0.02 -0.05 -0.12 -0.04 1.64 1.46 2k6gA12 LEU 448 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 2k6gA12 LEU 448 HG 0.04 -0.04 -0.44 -0.04 1.64 1.17 2k6gA12 LEU 448 HD13 0.04 0.04 -0.19 -0.04 0.93 0.78 2k6gA12 LEU 448 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.66 2k6gA12 VAL 449 H 0.11 0.92 0.32 -0.55 8.24 9.03 2k6gA12 VAL 449 HA 0.08 0.30 0.86 -0.75 4.13 4.61 2k6gA12 VAL 449 HB 0.07 -0.11 0.19 -0.04 2.12 2.22 2k6gA12 VAL 449 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 2k6gA12 VAL 449 HG23 0.16 0.02 -0.18 -0.04 0.95 0.91 2k6gA12 MET 450 H 0.04 0.50 0.25 -0.55 8.47 8.71 2k6gA12 MET 450 HA 0.03 0.07 0.89 -0.75 4.52 4.76 2k6gA12 MET 450 HB2 0.03 -0.04 -0.11 -0.04 2.15 1.99 2k6gA12 MET 450 HB3 0.03 0.02 0.11 -0.04 2.03 2.14 2k6gA12 MET 450 HG2 0.02 0.28 -0.22 -0.04 2.63 2.66 2k6gA12 MET 450 HG3 0.02 -0.13 -0.08 -0.04 2.56 2.34 2k6gA12 MET 450 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2k6gA12 GLY 451 H 0.02 0.49 0.04 -0.55 8.43 8.43 2k6gA12 GLY 451 HA2 0.01 0.21 0.85 -0.51 4.01 4.57 2k6gA12 GLY 451 HA3 0.00 -0.11 -0.13 -0.51 4.01 3.26 2k6gA12 ARG 452 H -0.01 0.84 0.27 -0.55 8.46 9.01 2k6gA12 ARG 452 HA -0.01 0.15 0.89 -0.75 4.34 4.62 2k6gA12 ARG 452 HB2 -0.03 0.09 0.33 -0.04 1.90 2.24 2k6gA12 ARG 452 HB3 -0.06 -0.05 0.17 -0.04 1.80 1.82 2k6gA12 ARG 452 HG2 0.00 -0.06 0.07 -0.04 1.67 1.65 2k6gA12 ARG 452 HG3 -0.00 0.12 0.19 -0.04 1.67 1.93 2k6gA12 ARG 452 HD2 0.00 -0.08 0.15 -0.04 3.22 3.25 2k6gA12 ARG 452 HD3 0.01 -0.05 0.13 -0.04 3.22 3.27 2k6gA12 ASP 453 H 0.00 0.45 0.16 -0.55 8.40 8.46 2k6gA12 ASP 453 HA -0.00 0.16 0.25 -0.75 4.63 4.28 2k6gA12 ASP 453 HB2 0.06 -0.04 0.20 -0.04 2.71 2.89 2k6gA12 ASP 453 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 2k6gA12 SER 454 H 0.03 0.14 0.12 -0.55 8.46 8.20 2k6gA12 SER 454 HA -0.02 0.29 0.74 -0.75 4.49 4.75 2k6gA12 SER 454 HB2 -0.24 0.02 0.22 -0.04 3.95 3.90 2k6gA12 SER 454 HB3 -0.32 0.07 0.01 -0.04 3.93 3.65 2k6gA12 GLY 455 H 0.01 0.12 -0.26 -0.55 8.43 7.75 2k6gA12 GLY 455 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 2k6gA12 GLY 455 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 2k6gA12 GLN 456 H -0.02 0.73 0.19 -0.55 8.47 8.83 2k6gA12 GLN 456 HA -0.00 0.16 0.51 -0.75 4.36 4.28 2k6gA12 GLN 456 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 2k6gA12 GLN 456 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 2k6gA12 GLN 456 HG2 -0.00 0.03 -0.05 -0.04 2.40 2.34 2k6gA12 GLN 456 HG3 -0.02 0.03 -0.05 -0.04 2.39 2.31 2k6gA12 GLN 456 HE21 -0.04 0.02 0.02 -0.04 6.97 6.92 2k6gA12 GLN 456 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.63 2k6gA12 SER 457 H -0.01 0.09 -0.01 -0.55 8.46 7.99 2k6gA12 SER 457 HA -0.00 0.19 0.43 -0.75 4.49 4.35 2k6gA12 SER 457 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 2k6gA12 SER 457 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 2k6gA12 LYS 458 H 0.00 0.03 -0.19 -0.55 8.42 7.71 2k6gA12 LYS 458 HA 0.01 0.10 0.34 -0.75 4.32 4.01 2k6gA12 LYS 458 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2k6gA12 LYS 458 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2k6gA12 LYS 458 HG2 0.01 -0.16 0.01 -0.04 1.46 1.28 2k6gA12 LYS 458 HG3 0.01 0.12 -0.15 -0.04 1.46 1.40 2k6gA12 LYS 458 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2k6gA12 LYS 458 HD3 0.02 0.10 -0.04 -0.04 1.68 1.72 2k6gA12 LYS 458 HE2 0.02 0.06 0.05 -0.04 2.99 3.07 2k6gA12 LYS 458 HE3 0.02 -0.15 0.05 -0.04 2.99 2.87 2k6gA12 SER 459 H 0.01 0.17 -0.62 -0.55 8.46 7.48 2k6gA12 SER 459 HA 0.01 0.04 0.32 -0.75 4.49 4.11 2k6gA12 SER 459 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2k6gA12 SER 459 HB3 0.00 0.18 0.07 -0.04 3.93 4.15 2k6gA12 ASP 460 H 0.00 0.29 -0.42 -0.55 8.40 7.73 2k6gA12 ASP 460 HA -0.00 0.05 0.30 -0.75 4.63 4.22 2k6gA12 ASP 460 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 2k6gA12 ASP 460 HB3 -0.00 0.14 0.16 -0.04 2.70 2.95 2k6gA12 LYS 461 H -0.00 0.24 -0.28 -0.55 8.42 7.82 2k6gA12 LYS 461 HA -0.01 0.08 0.36 -0.75 4.32 4.00 2k6gA12 LYS 461 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 2k6gA12 LYS 461 HB3 -0.01 0.03 -0.05 -0.04 1.79 1.72 2k6gA12 LYS 461 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2k6gA12 LYS 461 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.41 2k6gA12 LYS 461 HD2 -0.00 0.09 0.10 -0.04 1.69 1.84 2k6gA12 LYS 461 HD3 0.00 0.01 0.13 -0.04 1.68 1.79 2k6gA12 LYS 461 HE2 0.00 -0.13 -0.29 -0.04 2.99 2.53 2k6gA12 LYS 461 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 2k6gA12 ALA 462 H -0.00 0.29 -0.20 -0.55 8.40 7.95 2k6gA12 ALA 462 HA -0.02 -0.01 0.20 -0.75 4.34 3.76 2k6gA12 ALA 462 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 2k6gA12 ALA 463 H -0.01 0.48 -0.23 -0.55 8.40 8.10 2k6gA12 ALA 463 HA -0.01 0.11 0.35 -0.75 4.34 4.04 2k6gA12 ALA 463 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2k6gA12 ALA 464 H -0.01 0.39 -0.28 -0.55 8.40 7.94 2k6gA12 ALA 464 HA -0.01 0.08 0.64 -0.75 4.34 4.30 2k6gA12 ALA 464 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2k6gA12 LEU 465 H -0.02 0.37 -0.19 -0.55 8.37 7.98 2k6gA12 LEU 465 HA -0.02 0.08 0.52 -0.75 4.35 4.17 2k6gA12 LEU 465 HB2 -0.03 -0.01 0.00 -0.04 1.64 1.56 2k6gA12 LEU 465 HB3 -0.03 0.00 0.09 -0.04 1.64 1.66 2k6gA12 LEU 465 HG -0.02 0.35 -0.10 -0.04 1.64 1.83 2k6gA12 LEU 465 HD13 -0.02 -0.06 -0.44 -0.04 0.93 0.37 2k6gA12 LEU 465 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 2k6gA12 GLY 466 H -0.03 0.23 -0.36 -0.55 8.43 7.72 2k6gA12 GLY 466 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 2k6gA12 GLY 466 HA3 -0.05 0.11 0.63 -0.51 4.01 4.19 2k6gA12 THR 467 H -0.05 0.50 0.02 -0.55 8.28 8.21 2k6gA12 THR 467 HA -0.14 0.24 0.86 -0.75 4.39 4.60 2k6gA12 THR 467 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 2k6gA12 THR 467 HG23 -0.06 -0.03 -0.53 -0.04 1.22 0.56 2k6gA12 LYS 468 H -0.14 0.69 0.24 -0.55 8.42 8.66 2k6gA12 LYS 468 HA -0.01 0.16 0.77 -0.75 4.32 4.49 2k6gA12 LYS 468 HB2 0.03 -0.04 0.08 -0.04 1.87 1.91 2k6gA12 LYS 468 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 2k6gA12 LYS 468 HG2 -0.17 0.20 0.21 -0.04 1.46 1.66 2k6gA12 LYS 468 HG3 0.17 -0.05 -0.16 -0.04 1.46 1.38 2k6gA12 LYS 468 HD2 -0.20 -0.03 -0.02 -0.04 1.69 1.41 2k6gA12 LYS 468 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2k6gA12 LYS 468 HE2 -0.13 -0.03 -0.02 -0.04 2.99 2.77 2k6gA12 LYS 468 HE3 -0.38 0.16 0.16 -0.04 2.99 2.89 2k6gA12 ILE 469 H 0.04 0.15 0.17 -0.55 8.25 8.07 2k6gA12 ILE 469 HA 0.07 0.33 0.89 -0.75 4.18 4.72 2k6gA12 ILE 469 HB 0.04 -0.03 0.14 -0.04 1.89 2.00 2k6gA12 ILE 469 HG12 0.02 -0.00 0.05 -0.04 1.49 1.51 2k6gA12 ILE 469 HG13 0.02 -0.01 0.01 -0.04 1.21 1.19 2k6gA12 ILE 469 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.91 2k6gA12 ILE 469 HD13 0.02 0.00 -0.19 -0.04 0.88 0.68 2k6gA12 ILE 470 H 0.10 0.76 0.42 -0.55 8.25 8.98 2k6gA12 ILE 470 HA 0.07 0.17 0.84 -0.75 4.18 4.50 2k6gA12 ILE 470 HB 0.02 -0.18 -0.02 -0.04 1.89 1.68 2k6gA12 ILE 470 HG12 0.21 0.05 -0.26 -0.04 1.49 1.45 2k6gA12 ILE 470 HG13 0.09 -0.07 -0.28 -0.04 1.21 0.91 2k6gA12 ILE 470 HG23 0.12 0.03 -0.22 -0.04 0.93 0.82 2k6gA12 ILE 470 HD13 0.01 0.01 -0.22 -0.04 0.88 0.63 2k6gA12 ASP 471 H 0.02 0.05 0.12 -0.55 8.40 8.04 2k6gA12 ASP 471 HA 0.02 0.34 0.83 -0.75 4.63 5.06 2k6gA12 ASP 471 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2k6gA12 ASP 471 HB3 0.01 0.18 0.02 -0.04 2.70 2.88 2k6gA12 GLU 472 H -0.01 0.22 0.13 -0.55 8.60 8.40 2k6gA12 GLU 472 HA -0.03 0.13 0.32 -0.75 4.29 3.96 2k6gA12 GLU 472 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.15 2k6gA12 GLU 472 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 2k6gA12 GLU 472 HG2 -0.04 0.09 -0.04 -0.04 2.34 2.31 2k6gA12 GLU 472 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 2k6gA12 ASP 473 H -0.02 0.08 -0.04 -0.55 8.40 7.88 2k6gA12 ASP 473 HA -0.03 0.15 0.32 -0.75 4.63 4.31 2k6gA12 ASP 473 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 2k6gA12 ASP 473 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 2k6gA12 GLY 474 H -0.02 -0.06 -0.29 -0.55 8.43 7.51 2k6gA12 GLY 474 HA2 -0.02 0.13 0.35 -0.51 4.01 3.96 2k6gA12 GLY 474 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 2k6gA12 LEU 475 H -0.05 0.42 -0.38 -0.55 8.37 7.81 2k6gA12 LEU 475 HA -0.15 0.11 0.43 -0.75 4.35 3.99 2k6gA12 LEU 475 HB2 -0.07 0.08 0.02 -0.04 1.64 1.64 2k6gA12 LEU 475 HB3 -0.12 0.06 0.12 -0.04 1.64 1.67 2k6gA12 LEU 475 HG -0.30 0.03 -0.07 -0.04 1.64 1.26 2k6gA12 LEU 475 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2k6gA12 LEU 475 HD23 -0.38 -0.00 -0.18 -0.04 0.89 0.28 2k6gA12 LEU 476 H -0.09 0.46 -0.05 -0.55 8.37 8.14 2k6gA12 LEU 476 HA -0.12 0.05 0.31 -0.75 4.35 3.84 2k6gA12 LEU 476 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 2k6gA12 LEU 476 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.58 2k6gA12 LEU 476 HG -0.08 0.36 0.15 -0.04 1.64 2.02 2k6gA12 LEU 476 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.80 2k6gA12 LEU 476 HD23 -0.13 -0.02 -0.00 -0.04 0.89 0.70 2k6gA12 ASN 477 H -0.06 0.46 -0.40 -0.55 8.53 7.98 2k6gA12 ASN 477 HA -0.02 -0.01 0.33 -0.75 4.76 4.30 2k6gA12 ASN 477 HB2 -0.03 0.04 0.06 -0.04 2.88 2.91 2k6gA12 ASN 477 HB3 -0.04 0.26 0.09 -0.04 2.79 3.05 2k6gA12 ASN 477 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2k6gA12 ASN 477 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.65 2k6gA12 LEU 478 H -0.07 0.40 -0.38 -0.55 8.37 7.77 2k6gA12 LEU 478 HA -0.01 0.06 0.36 -0.75 4.35 4.01 2k6gA12 LEU 478 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 2k6gA12 LEU 478 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 2k6gA12 LEU 478 HG -0.15 0.17 0.14 -0.04 1.64 1.76 2k6gA12 LEU 478 HD13 -0.26 -0.00 -0.02 -0.04 0.93 0.62 2k6gA12 LEU 478 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2k6gA12 ILE 479 H -0.04 0.26 -0.18 -0.55 8.25 7.74 2k6gA12 ILE 479 HA 0.08 0.07 0.35 -0.75 4.18 3.92 2k6gA12 ILE 479 HB -0.04 0.14 0.15 -0.04 1.89 2.09 2k6gA12 ILE 479 HG12 0.14 0.09 -0.07 -0.04 1.49 1.61 2k6gA12 ILE 479 HG13 -0.09 0.04 -0.00 -0.04 1.21 1.12 2k6gA12 ILE 479 HG23 0.10 0.01 -0.27 -0.04 0.93 0.73 2k6gA12 ILE 479 HD13 -0.37 0.00 -0.09 -0.04 0.88 0.38 2k6gA12 ARG 480 H -0.01 0.63 -0.17 -0.55 8.46 8.36 2k6gA12 ARG 480 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 2k6gA12 ARG 480 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 2k6gA12 ARG 480 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 2k6gA12 ARG 480 HG2 -0.00 0.06 -0.21 -0.04 1.67 1.47 2k6gA12 ARG 480 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.58 2k6gA12 ARG 480 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 2k6gA12 ARG 480 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.04 2k6gA12 ASN 481 H 0.00 0.63 -0.08 -0.55 8.53 8.54 2k6gA12 ASN 481 HA 0.01 0.05 0.33 -0.75 4.76 4.40 2k6gA12 ASN 481 HB2 0.00 -0.07 0.09 -0.04 2.88 2.87 2k6gA12 ASN 481 HB3 0.01 0.06 0.11 -0.04 2.79 2.92 2k6gA12 ASN 481 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 2k6gA12 ASN 481 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2k6gA12 LEU 482 H 0.02 0.30 -0.18 -0.55 8.37 7.97 2k6gA12 LEU 482 HA 0.01 0.11 0.52 -0.75 4.35 4.23 2k6gA12 LEU 482 HB2 0.03 0.05 0.19 -0.04 1.64 1.86 2k6gA12 LEU 482 HB3 0.02 -0.06 0.01 -0.04 1.64 1.56 2k6gA12 LEU 482 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 2k6gA12 LEU 482 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 2k6gA12 LEU 482 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2k6gA12 GLU 483 H 0.02 0.16 -0.04 -0.55 8.60 8.20 2k6gA12 GLU 483 HA 0.00 0.32 0.85 -0.75 4.29 4.71 2k6gA12 GLU 483 HB2 0.00 -0.12 0.02 -0.04 2.09 1.95 2k6gA12 GLU 483 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 2k6gA12 GLU 483 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 2k6gA12 GLU 483 HG3 -0.00 -0.02 -0.39 -0.04 2.34 1.89