============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 -5.706 16.582 15.491 -99.200 -91.000 TYR 24 0.840 4.468 -8.455 -4.151 -99.200 -91.000 HIS 27 0.900 -0.933 -7.037 6.755 -99.200 -91.000 TYR 44 0.840 0.182 5.540 -7.010 -99.200 -91.000 TYR 50 0.840 -0.973 -4.056 -10.169 -99.200 -91.000 TRP 53 1.040 -7.787 -2.631 -3.593 -99.200 -91.000 TRP6 53 1.020 -5.456 -2.894 -3.365 -99.200 -91.000 PHE 67 1.000 -0.157 -5.556 -4.862 -99.200 -91.000 TRP 69 1.040 3.513 -6.408 -11.296 -99.200 -91.000 TRP6 69 1.020 5.790 -6.491 -10.686 -99.200 -91.000 TYR 77 0.840 10.073 -3.888 -13.150 -99.200 -91.000 PHE 101 1.000 8.712 -5.976 -0.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl6A12 MET 435 HA -0.18 -0.09 0.22 -0.75 4.52 3.72 2kl6A12 MET 435 HB2 -0.08 -0.03 0.06 -0.04 2.15 2.06 2kl6A12 MET 435 HB3 -0.09 -0.02 0.11 -0.04 2.03 1.99 2kl6A12 MET 435 HG2 -0.61 0.05 -0.20 -0.04 2.63 1.82 2kl6A12 MET 435 HG3 -0.22 -0.01 -0.02 -0.04 2.56 2.27 2kl6A12 MET 435 HE3 0.14 0.00 -0.02 -0.04 2.10 2.17 2kl6A12 GLU 436 H -0.23 0.06 0.09 -0.55 8.60 7.97 2kl6A12 GLU 436 HA -0.19 0.16 0.70 -0.75 4.29 4.21 2kl6A12 GLU 436 HB2 -0.11 -0.06 -0.03 -0.04 2.09 1.85 2kl6A12 GLU 436 HB3 -0.06 0.04 -0.05 -0.04 1.99 1.88 2kl6A12 GLU 436 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.22 2kl6A12 GLU 436 HG3 -0.05 0.05 -0.07 -0.04 2.34 2.23 2kl6A12 PHE 437 H 0.05 0.19 0.13 -0.55 8.34 8.16 2kl6A12 PHE 437 HA 0.01 0.25 0.95 -0.75 4.62 5.07 2kl6A12 PHE 437 HB2 0.00 -0.09 0.04 -0.04 3.15 3.07 2kl6A12 PHE 437 HB3 0.01 0.15 -0.12 -0.04 3.06 3.05 2kl6A12 PHE 437 HD2 0.00 0.04 -0.03 -0.04 7.28 7.26 2kl6A12 PHE 437 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2kl6A12 PHE 437 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 2kl6A12 PRO 438 HA 0.05 -0.07 0.50 -0.51 4.44 4.41 2kl6A12 PRO 438 HB2 0.04 -0.11 0.01 -0.04 2.28 2.18 2kl6A12 PRO 438 HB3 0.03 0.25 0.02 -0.04 2.02 2.29 2kl6A12 PRO 438 HG2 0.07 -0.02 -0.20 -0.04 2.03 1.84 2kl6A12 PRO 438 HG3 0.05 0.05 -0.07 -0.04 2.03 2.01 2kl6A12 PRO 438 HD2 0.17 0.57 0.25 -0.04 3.68 4.63 2kl6A12 PRO 438 HD3 0.04 0.17 0.06 -0.04 3.65 3.88 2kl6A12 ASP 439 H 0.04 0.06 0.11 -0.55 8.40 8.06 2kl6A12 ASP 439 HA 0.04 0.12 0.70 -0.75 4.63 4.74 2kl6A12 ASP 439 HB2 0.04 0.19 -0.14 -0.04 2.71 2.76 2kl6A12 ASP 439 HB3 0.03 -0.24 0.28 -0.04 2.70 2.73 2kl6A12 LEU 440 H 0.04 0.17 0.01 -0.55 8.37 8.04 2kl6A12 LEU 440 HA 0.03 0.27 0.70 -0.75 4.35 4.60 2kl6A12 LEU 440 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 2kl6A12 LEU 440 HB3 0.04 0.05 -0.09 -0.04 1.64 1.60 2kl6A12 LEU 440 HG 0.04 -0.10 -0.05 -0.04 1.64 1.49 2kl6A12 LEU 440 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 2kl6A12 LEU 440 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 2kl6A12 THR 441 H 0.03 0.69 0.43 -0.55 8.28 8.89 2kl6A12 THR 441 HA 0.04 0.36 0.92 -0.75 4.39 4.96 2kl6A12 THR 441 HB 0.03 -0.08 -0.02 -0.04 4.32 4.20 2kl6A12 THR 441 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2kl6A12 VAL 442 H 0.05 0.35 0.14 -0.55 8.24 8.23 2kl6A12 VAL 442 HA 0.07 0.30 0.97 -0.75 4.13 4.72 2kl6A12 VAL 442 HB 0.09 -0.05 -0.21 -0.04 2.12 1.91 2kl6A12 VAL 442 HG13 0.07 -0.01 -0.39 -0.04 0.97 0.60 2kl6A12 VAL 442 HG23 0.07 0.02 -0.38 -0.04 0.95 0.63 2kl6A12 GLU 443 H 0.09 0.31 0.15 -0.55 8.60 8.61 2kl6A12 GLU 443 HA 0.06 0.15 0.92 -0.75 4.29 4.66 2kl6A12 GLU 443 HB2 0.08 -0.05 0.09 -0.04 2.09 2.16 2kl6A12 GLU 443 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2kl6A12 GLU 443 HG2 0.03 0.08 -0.14 -0.04 2.34 2.26 2kl6A12 GLU 443 HG3 0.05 0.01 -0.47 -0.04 2.34 1.88 2kl6A12 ILE 444 H 0.04 0.19 0.14 -0.55 8.25 8.07 2kl6A12 ILE 444 HA 0.07 0.31 0.99 -0.75 4.18 4.78 2kl6A12 ILE 444 HB 0.01 0.00 -0.04 -0.04 1.89 1.83 2kl6A12 ILE 444 HG12 0.14 0.04 -0.28 -0.04 1.49 1.35 2kl6A12 ILE 444 HG13 0.10 -0.09 -0.29 -0.04 1.21 0.88 2kl6A12 ILE 444 HG23 -0.10 0.00 -0.26 -0.04 0.93 0.54 2kl6A12 ILE 444 HD13 0.12 -0.02 -0.35 -0.04 0.88 0.58 2kl6A12 LYS 445 H -0.01 0.53 0.30 -0.55 8.42 8.69 2kl6A12 LYS 445 HA -0.29 0.15 0.81 -0.75 4.32 4.24 2kl6A12 LYS 445 HB2 -0.07 0.04 -0.11 -0.04 1.87 1.69 2kl6A12 LYS 445 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2kl6A12 LYS 445 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2kl6A12 LYS 445 HG3 -0.05 0.01 -0.19 -0.04 1.46 1.18 2kl6A12 LYS 445 HD2 -0.09 -0.05 0.19 -0.04 1.69 1.69 2kl6A12 LYS 445 HD3 -0.05 0.02 0.05 -0.04 1.68 1.66 2kl6A12 LYS 445 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2kl6A12 LYS 445 HE3 0.00 0.01 0.04 -0.04 2.99 2.99 2kl6A12 GLY 446 H -0.22 0.27 0.17 -0.55 8.43 8.10 2kl6A12 GLY 446 HA2 -0.17 0.06 0.34 -0.51 4.01 3.73 2kl6A12 GLY 446 HA3 -0.29 0.13 0.55 -0.51 4.01 3.89 2kl6A12 PRO 447 HA 0.08 0.01 0.52 -0.51 4.44 4.53 2kl6A12 PRO 447 HB2 0.03 0.10 -0.04 -0.04 2.28 2.33 2kl6A12 PRO 447 HB3 -0.04 0.03 0.14 -0.04 2.02 2.10 2kl6A12 PRO 447 HG2 -0.26 0.01 0.06 -0.04 2.03 1.80 2kl6A12 PRO 447 HG3 -0.22 0.02 0.13 -0.04 2.03 1.92 2kl6A12 PRO 447 HD2 -1.15 0.14 0.13 -0.04 3.68 2.75 2kl6A12 PRO 447 HD3 -0.33 0.16 0.24 -0.04 3.65 3.68 2kl6A12 ASP 448 H 0.21 0.14 0.26 -0.55 8.40 8.46 2kl6A12 ASP 448 HA 0.26 0.16 0.57 -0.75 4.63 4.87 2kl6A12 ASP 448 HB2 -0.08 0.06 0.21 -0.04 2.71 2.86 2kl6A12 ASP 448 HB3 0.19 0.04 0.14 -0.04 2.70 3.03 2kl6A12 VAL 449 H 0.11 0.05 -0.06 -0.55 8.24 7.80 2kl6A12 VAL 449 HA 0.09 0.30 0.97 -0.75 4.13 4.74 2kl6A12 VAL 449 HB 0.05 -0.06 0.12 -0.04 2.12 2.19 2kl6A12 VAL 449 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2kl6A12 VAL 449 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.84 2kl6A12 VAL 450 H 0.09 0.65 0.26 -0.55 8.24 8.70 2kl6A12 VAL 450 HA 0.03 0.13 0.85 -0.75 4.13 4.39 2kl6A12 VAL 450 HB -0.01 0.03 0.01 -0.04 2.12 2.11 2kl6A12 VAL 450 HG13 0.10 -0.00 -0.28 -0.04 0.97 0.74 2kl6A12 VAL 450 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 2kl6A12 GLY 451 H -0.01 0.11 0.13 -0.55 8.43 8.11 2kl6A12 GLY 451 HA2 -0.00 0.16 0.82 -0.51 4.01 4.47 2kl6A12 GLY 451 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 2kl6A12 VAL 452 H -0.02 0.39 0.25 -0.55 8.24 8.31 2kl6A12 VAL 452 HA -0.09 0.24 0.39 -0.75 4.13 3.92 2kl6A12 VAL 452 HB -0.01 -0.07 -0.18 -0.04 2.12 1.83 2kl6A12 VAL 452 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.92 2kl6A12 VAL 452 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 2kl6A12 ASN 453 H -0.14 0.72 0.15 -0.55 8.53 8.72 2kl6A12 ASN 453 HA -0.11 -0.03 0.14 -0.75 4.76 4.00 2kl6A12 ASN 453 HB2 -0.05 0.23 -0.01 -0.04 2.88 3.00 2kl6A12 ASN 453 HB3 -0.05 -0.05 0.15 -0.04 2.79 2.80 2kl6A12 ASN 453 HD21 -0.03 0.02 -0.11 -0.04 7.03 6.88 2kl6A12 ASN 453 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 2kl6A12 LYS 454 H -0.12 0.23 -0.55 -0.55 8.42 7.42 2kl6A12 LYS 454 HA -0.06 0.14 0.66 -0.75 4.32 4.30 2kl6A12 LYS 454 HB2 -0.08 0.12 -0.04 -0.04 1.87 1.83 2kl6A12 LYS 454 HB3 -0.05 -0.08 0.07 -0.04 1.79 1.69 2kl6A12 LYS 454 HG2 -0.05 0.14 -0.46 -0.04 1.46 1.05 2kl6A12 LYS 454 HG3 -0.04 -0.12 -0.05 -0.04 1.46 1.21 2kl6A12 LYS 454 HD2 -0.04 0.10 -0.27 -0.04 1.69 1.44 2kl6A12 LYS 454 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.48 2kl6A12 LYS 454 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 2kl6A12 LYS 454 HE3 -0.04 -0.05 0.06 -0.04 2.99 2.92 2kl6A12 LEU 455 H -0.05 0.13 0.10 -0.55 8.37 8.00 2kl6A12 LEU 455 HA -0.06 0.21 0.81 -0.75 4.35 4.55 2kl6A12 LEU 455 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.54 2kl6A12 LEU 455 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.66 2kl6A12 LEU 455 HG 0.01 -0.01 -0.33 -0.04 1.64 1.27 2kl6A12 LEU 455 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 2kl6A12 LEU 455 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2kl6A12 ALA 456 H -0.00 0.67 0.24 -0.55 8.40 8.76 2kl6A12 ALA 456 HA -0.07 0.13 0.98 -0.75 4.34 4.63 2kl6A12 ALA 456 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 2kl6A12 GLU 457 H -0.20 0.20 0.19 -0.55 8.60 8.25 2kl6A12 GLU 457 HA -0.07 0.33 1.16 -0.75 4.29 4.95 2kl6A12 GLU 457 HB2 -0.10 -0.03 0.10 -0.04 2.09 2.02 2kl6A12 GLU 457 HB3 -0.10 0.03 -0.05 -0.04 1.99 1.83 2kl6A12 GLU 457 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 2kl6A12 GLU 457 HG3 0.00 -0.04 -0.29 -0.04 2.34 1.97 2kl6A12 TYR 458 H -0.33 0.46 0.34 -0.55 8.29 8.20 2kl6A12 TYR 458 HA -0.19 0.27 1.06 -0.75 4.56 4.94 2kl6A12 TYR 458 HB2 -1.13 -0.05 -0.03 -0.04 3.06 1.81 2kl6A12 TYR 458 HB3 -0.21 0.02 -0.02 -0.04 2.98 2.73 2kl6A12 TYR 458 HD2 -0.26 0.02 -0.31 -0.04 7.15 6.56 2kl6A12 TYR 458 HE2 0.37 0.05 -0.29 -0.04 6.85 6.94 2kl6A12 GLU 459 H 0.00 0.73 0.36 -0.55 8.60 9.16 2kl6A12 GLU 459 HA -0.06 0.21 0.94 -0.75 4.29 4.63 2kl6A12 GLU 459 HB2 0.08 -0.03 0.09 -0.04 2.09 2.19 2kl6A12 GLU 459 HB3 -0.15 -0.01 -0.12 -0.04 1.99 1.67 2kl6A12 GLU 459 HG2 -0.08 0.04 -0.20 -0.04 2.34 2.06 2kl6A12 GLU 459 HG3 -0.05 0.01 -0.21 -0.04 2.34 2.05 2kl6A12 VAL 460 H -0.03 0.82 0.27 -0.55 8.24 8.76 2kl6A12 VAL 460 HA 0.12 0.38 1.05 -0.75 4.13 4.93 2kl6A12 VAL 460 HB -0.04 -0.06 0.18 -0.04 2.12 2.16 2kl6A12 VAL 460 HG13 0.13 -0.02 -0.24 -0.04 0.97 0.80 2kl6A12 VAL 460 HG23 0.43 0.01 -0.17 -0.04 0.95 1.18 2kl6A12 HIS 461 H 0.19 0.77 0.25 -0.55 8.41 9.07 2kl6A12 HIS 461 HA -0.03 0.16 0.82 -0.75 4.63 4.83 2kl6A12 HIS 461 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.32 2kl6A12 HIS 461 HB3 -0.01 0.02 -0.07 -0.04 3.20 3.09 2kl6A12 HIS 461 HD2 -0.03 0.13 -0.24 -0.04 6.97 6.79 2kl6A12 HIS 461 HE1 -0.03 0.00 -0.10 -0.04 7.75 7.58 2kl6A12 VAL 462 H -0.02 0.69 0.29 -0.55 8.24 8.64 2kl6A12 VAL 462 HA 0.05 0.33 1.05 -0.75 4.13 4.80 2kl6A12 VAL 462 HB 0.03 -0.01 -0.08 -0.04 2.12 2.02 2kl6A12 VAL 462 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 2kl6A12 VAL 462 HG23 -0.02 0.06 0.05 -0.04 0.95 1.00 2kl6A12 LYS 463 H 0.04 0.72 0.34 -0.55 8.42 8.96 2kl6A12 LYS 463 HA 0.02 0.34 1.10 -0.75 4.32 5.02 2kl6A12 LYS 463 HB2 0.03 0.05 -0.17 -0.04 1.87 1.74 2kl6A12 LYS 463 HB3 0.04 -0.03 -0.22 -0.04 1.79 1.53 2kl6A12 LYS 463 HG2 0.05 0.03 -0.20 -0.04 1.46 1.30 2kl6A12 LYS 463 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2kl6A12 LYS 463 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 2kl6A12 LYS 463 HD3 0.02 -0.00 -0.18 -0.04 1.68 1.48 2kl6A12 LYS 463 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 2kl6A12 LYS 463 HE3 0.03 0.03 -0.16 -0.04 2.99 2.85 2kl6A12 ASN 464 H 0.02 0.64 0.19 -0.55 8.53 8.84 2kl6A12 ASN 464 HA 0.03 0.21 0.85 -0.75 4.76 5.09 2kl6A12 ASN 464 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 2kl6A12 ASN 464 HB3 0.02 0.07 0.15 -0.04 2.79 2.99 2kl6A12 ASN 464 HD21 0.02 0.10 -0.04 -0.04 7.03 7.07 2kl6A12 ASN 464 HD22 0.02 0.21 0.06 -0.04 7.74 7.99 2kl6A12 LEU 465 H 0.03 0.51 0.33 -0.55 8.37 8.69 2kl6A12 LEU 465 HA 0.02 0.23 0.82 -0.75 4.35 4.67 2kl6A12 LEU 465 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2kl6A12 LEU 465 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 2kl6A12 LEU 465 HG 0.02 0.07 -0.11 -0.04 1.64 1.58 2kl6A12 LEU 465 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2kl6A12 LEU 465 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 2kl6A12 GLY 466 H 0.03 -0.16 0.15 -0.55 8.43 7.90 2kl6A12 GLY 466 HA2 0.04 0.17 0.32 -0.51 4.01 4.04 2kl6A12 GLY 466 HA3 0.05 0.01 0.43 -0.51 4.01 3.99 2kl6A12 GLY 467 H 0.02 -0.07 -0.46 -0.55 8.43 7.38 2kl6A12 GLY 467 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 2kl6A12 GLY 467 HA3 0.01 0.24 0.59 -0.51 4.01 4.35 2kl6A12 ILE 468 H 0.01 -0.01 -0.22 -0.55 8.25 7.48 2kl6A12 ILE 468 HA -0.01 0.16 0.73 -0.75 4.18 4.31 2kl6A12 ILE 468 HB -0.02 0.10 -0.24 -0.04 1.89 1.69 2kl6A12 ILE 468 HG12 -0.01 0.14 -0.34 -0.04 1.49 1.23 2kl6A12 ILE 468 HG13 -0.02 -0.05 0.00 -0.04 1.21 1.10 2kl6A12 ILE 468 HG23 -0.00 -0.01 -0.42 -0.04 0.93 0.46 2kl6A12 ILE 468 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 2kl6A12 GLY 469 H -0.00 0.14 0.06 -0.55 8.43 8.08 2kl6A12 GLY 469 HA2 0.01 0.21 0.43 -0.51 4.01 4.14 2kl6A12 GLY 469 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 2kl6A12 VAL 470 H 0.01 0.75 0.28 -0.55 8.24 8.73 2kl6A12 VAL 470 HA 0.01 0.23 0.87 -0.75 4.13 4.49 2kl6A12 VAL 470 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 2kl6A12 VAL 470 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.82 2kl6A12 VAL 470 HG23 0.02 0.06 -0.18 -0.04 0.95 0.81 2kl6A12 PRO 471 HA 0.01 0.11 0.66 -0.51 4.44 4.71 2kl6A12 PRO 471 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 2kl6A12 PRO 471 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2kl6A12 PRO 471 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 2kl6A12 PRO 471 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 2kl6A12 PRO 471 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2kl6A12 PRO 471 HD3 0.01 0.20 0.01 -0.04 3.65 3.83 2kl6A12 SER 472 H 0.02 0.09 -0.19 -0.55 8.46 7.82 2kl6A12 SER 472 HA 0.02 0.15 0.30 -0.75 4.49 4.20 2kl6A12 SER 472 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 2kl6A12 SER 472 HB3 0.02 -0.04 0.14 -0.04 3.93 4.02 2kl6A12 THR 473 H 0.03 0.29 -0.81 -0.55 8.28 7.23 2kl6A12 THR 473 HA 0.04 -0.02 0.24 -0.75 4.39 3.89 2kl6A12 THR 473 HB 0.03 0.21 0.01 -0.04 4.32 4.52 2kl6A12 THR 473 HG23 0.04 -0.02 -0.26 -0.04 1.22 0.95 2kl6A12 LYS 474 H 0.05 0.20 0.41 -0.55 8.42 8.52 2kl6A12 LYS 474 HA 0.08 0.19 1.10 -0.75 4.32 4.93 2kl6A12 LYS 474 HB2 0.04 -0.16 0.23 -0.04 1.87 1.95 2kl6A12 LYS 474 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 2kl6A12 LYS 474 HG2 0.04 0.04 -0.01 -0.04 1.46 1.49 2kl6A12 LYS 474 HG3 0.03 0.06 -0.09 -0.04 1.46 1.42 2kl6A12 LYS 474 HD2 0.03 -0.08 0.04 -0.04 1.69 1.63 2kl6A12 LYS 474 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2kl6A12 LYS 474 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2kl6A12 LYS 474 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2kl6A12 VAL 475 H 0.16 0.56 0.26 -0.55 8.24 8.67 2kl6A12 VAL 475 HA 0.13 0.35 1.06 -0.75 4.13 4.91 2kl6A12 VAL 475 HB 0.34 -0.05 0.07 -0.04 2.12 2.44 2kl6A12 VAL 475 HG13 0.24 0.01 -0.22 -0.04 0.97 0.96 2kl6A12 VAL 475 HG23 0.09 0.01 -0.25 -0.04 0.95 0.76 2kl6A12 ARG 476 H 0.10 0.67 0.38 -0.55 8.46 9.06 2kl6A12 ARG 476 HA -0.22 0.17 1.11 -0.75 4.34 4.65 2kl6A12 ARG 476 HB2 0.09 -0.03 0.06 -0.04 1.90 1.97 2kl6A12 ARG 476 HB3 -0.37 0.08 0.12 -0.04 1.80 1.59 2kl6A12 ARG 476 HG2 -0.12 -0.03 -0.07 -0.04 1.67 1.40 2kl6A12 ARG 476 HG3 0.02 -0.04 -0.30 -0.04 1.67 1.31 2kl6A12 ARG 476 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.07 2kl6A12 ARG 476 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.07 2kl6A12 VAL 477 H -0.51 0.72 0.37 -0.55 8.24 8.27 2kl6A12 VAL 477 HA -0.11 0.36 1.16 -0.75 4.13 4.79 2kl6A12 VAL 477 HB -0.49 -0.10 0.11 -0.04 2.12 1.60 2kl6A12 VAL 477 HG13 -0.52 0.02 -0.18 -0.04 0.97 0.24 2kl6A12 VAL 477 HG23 -0.11 -0.00 -0.25 -0.04 0.95 0.55 2kl6A12 TYR 478 H 0.03 0.74 0.36 -0.55 8.29 8.87 2kl6A12 TYR 478 HA -0.11 0.27 1.01 -0.75 4.56 4.97 2kl6A12 TYR 478 HB2 -0.06 -0.04 -0.02 -0.04 3.06 2.90 2kl6A12 TYR 478 HB3 -0.06 -0.05 -0.41 -0.04 2.98 2.42 2kl6A12 TYR 478 HD2 -0.05 0.07 -0.41 -0.04 7.15 6.71 2kl6A12 TYR 478 HE2 -0.05 -0.00 -0.12 -0.04 6.85 6.64 2kl6A12 ILE 479 H -0.05 0.74 0.23 -0.55 8.25 8.62 2kl6A12 ILE 479 HA -0.15 0.34 1.08 -0.75 4.18 4.70 2kl6A12 ILE 479 HB -0.19 0.03 0.13 -0.04 1.89 1.82 2kl6A12 ILE 479 HG12 -0.66 0.02 -0.15 -0.04 1.49 0.66 2kl6A12 ILE 479 HG13 -0.45 -0.06 -0.20 -0.04 1.21 0.46 2kl6A12 ILE 479 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 2kl6A12 ILE 479 HD13 -1.45 0.01 -0.10 -0.04 0.88 -0.70 2kl6A12 ASN 480 H -0.02 0.72 0.29 -0.55 8.53 8.97 2kl6A12 ASN 480 HA -0.00 0.04 0.34 -0.75 4.76 4.39 2kl6A12 ASN 480 HB2 0.06 0.15 0.08 -0.04 2.88 3.13 2kl6A12 ASN 480 HB3 0.02 0.02 0.24 -0.04 2.79 3.03 2kl6A12 ASN 480 HD21 -0.02 0.02 0.07 -0.04 7.03 7.05 2kl6A12 ASN 480 HD22 -0.09 0.17 0.16 -0.04 7.74 7.94 2kl6A12 GLY 481 H 0.03 0.08 -0.51 -0.55 8.43 7.49 2kl6A12 GLY 481 HA2 -0.04 -0.01 0.20 -0.51 4.01 3.65 2kl6A12 GLY 481 HA3 -0.01 0.20 0.64 -0.51 4.01 4.33 2kl6A12 THR 482 H 0.05 0.45 -0.51 -0.55 8.28 7.73 2kl6A12 THR 482 HA 0.09 0.08 0.53 -0.75 4.39 4.34 2kl6A12 THR 482 HB 0.04 0.06 0.09 -0.04 4.32 4.47 2kl6A12 THR 482 HG23 0.03 0.02 -0.12 -0.04 1.22 1.12 2kl6A12 LEU 483 H 0.09 0.15 0.16 -0.55 8.37 8.22 2kl6A12 LEU 483 HA -0.51 0.09 0.56 -0.75 4.35 3.73 2kl6A12 LEU 483 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2kl6A12 LEU 483 HB3 -0.07 -0.01 0.15 -0.04 1.64 1.67 2kl6A12 LEU 483 HG -0.30 0.01 -0.37 -0.04 1.64 0.94 2kl6A12 LEU 483 HD13 -0.72 0.04 -0.04 -0.04 0.93 0.18 2kl6A12 LEU 483 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.63 2kl6A12 TYR 484 H -0.30 0.62 0.52 -0.55 8.29 8.57 2kl6A12 TYR 484 HA -0.19 0.15 0.83 -0.75 4.56 4.60 2kl6A12 TYR 484 HB2 -0.29 -0.03 0.01 -0.04 3.06 2.71 2kl6A12 TYR 484 HB3 -0.43 0.02 0.05 -0.04 2.98 2.58 2kl6A12 TYR 484 HD2 -0.33 -0.00 -0.08 -0.04 7.15 6.70 2kl6A12 TYR 484 HE2 0.17 -0.03 -0.09 -0.04 6.85 6.85 2kl6A12 LYS 485 H -0.48 0.34 0.32 -0.55 8.42 8.05 2kl6A12 LYS 485 HA -0.65 0.18 0.78 -0.75 4.32 3.88 2kl6A12 LYS 485 HB2 -0.89 0.06 -0.25 -0.04 1.87 0.75 2kl6A12 LYS 485 HB3 -0.85 -0.06 -0.05 -0.04 1.79 0.79 2kl6A12 LYS 485 HG2 -1.37 -0.00 -0.11 -0.04 1.46 -0.06 2kl6A12 LYS 485 HG3 -1.39 -0.01 0.03 -0.04 1.46 0.05 2kl6A12 LYS 485 HD2 -0.31 0.03 0.05 -0.04 1.69 1.42 2kl6A12 LYS 485 HD3 -0.51 0.06 0.12 -0.04 1.68 1.31 2kl6A12 LYS 485 HE2 -0.43 0.01 -0.05 -0.04 2.99 2.48 2kl6A12 LYS 485 HE3 0.22 -0.02 0.02 -0.04 2.99 3.17 2kl6A12 ASN 486 H -0.73 0.27 0.20 -0.55 8.53 7.72 2kl6A12 ASN 486 HA -0.49 0.14 0.89 -0.75 4.76 4.55 2kl6A12 ASN 486 HB2 -0.18 0.02 -0.00 -0.04 2.88 2.68 2kl6A12 ASN 486 HB3 -0.30 0.01 -0.12 -0.04 2.79 2.34 2kl6A12 ASN 486 HD21 -0.30 -0.04 -0.18 -0.04 7.03 6.47 2kl6A12 ASN 486 HD22 -0.21 0.04 -0.03 -0.04 7.74 7.50 2kl6A12 TRP 487 H -0.01 0.69 0.33 -0.55 7.97 8.43 2kl6A12 TRP 487 HA -0.03 0.15 0.87 -0.75 4.62 4.85 2kl6A12 TRP 487 HB2 -0.01 0.02 0.08 -0.04 3.23 3.28 2kl6A12 TRP 487 HB3 -0.01 0.01 0.01 -0.04 3.23 3.20 2kl6A12 TRP 487 HD1 -0.01 0.01 0.07 -0.04 7.22 7.25 2kl6A12 TRP 487 HE1 0.02 0.03 0.00 -0.04 10.20 10.21 2kl6A12 TRP 487 HE3 -0.02 0.08 -0.17 -0.04 7.59 7.44 2kl6A12 TRP 487 HZ2 0.18 0.18 -0.19 -0.04 7.44 7.56 2kl6A12 TRP 487 HZ3 -0.01 -0.02 -0.27 -0.04 7.13 6.79 2kl6A12 TRP 487 HH2 0.29 -0.02 -0.34 -0.04 7.19 7.07 2kl6A12 THR 488 H 0.19 0.22 0.16 -0.55 8.28 8.30 2kl6A12 THR 488 HA 0.09 0.13 1.06 -0.75 4.39 4.91 2kl6A12 THR 488 HB 0.06 -0.01 0.15 -0.04 4.32 4.47 2kl6A12 THR 488 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2kl6A12 VAL 489 H 0.06 0.63 0.30 -0.55 8.24 8.69 2kl6A12 VAL 489 HA 0.03 0.14 0.80 -0.75 4.13 4.34 2kl6A12 VAL 489 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 2kl6A12 VAL 489 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.67 2kl6A12 VAL 489 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 2kl6A12 SER 490 H 0.01 0.17 0.17 -0.55 8.46 8.26 2kl6A12 SER 490 HA 0.02 0.23 0.97 -0.75 4.49 4.95 2kl6A12 SER 490 HB2 0.01 -0.00 -0.05 -0.04 3.95 3.87 2kl6A12 SER 490 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2kl6A12 LEU 491 H 0.01 0.49 0.21 -0.55 8.37 8.54 2kl6A12 LEU 491 HA 0.00 0.16 0.89 -0.75 4.35 4.64 2kl6A12 LEU 491 HB2 0.02 -0.06 0.09 -0.04 1.64 1.64 2kl6A12 LEU 491 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 2kl6A12 LEU 491 HG 0.01 -0.05 -0.37 -0.04 1.64 1.19 2kl6A12 LEU 491 HD13 0.02 -0.03 -0.35 -0.04 0.93 0.53 2kl6A12 LEU 491 HD23 -0.00 0.08 -0.18 -0.04 0.89 0.75 2kl6A12 GLY 492 H 0.00 0.16 0.01 -0.55 8.43 8.05 2kl6A12 GLY 492 HA2 0.00 0.03 0.52 -0.51 4.01 4.05 2kl6A12 GLY 492 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 2kl6A12 PRO 493 HA 0.01 -0.13 0.06 -0.51 4.44 3.86 2kl6A12 PRO 493 HB2 0.00 0.09 -0.03 -0.04 2.28 2.31 2kl6A12 PRO 493 HB3 0.00 0.26 -0.23 -0.04 2.02 2.02 2kl6A12 PRO 493 HG2 0.00 0.05 0.07 -0.04 2.03 2.12 2kl6A12 PRO 493 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 2kl6A12 PRO 493 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 2kl6A12 PRO 493 HD3 -0.00 0.06 0.09 -0.04 3.65 3.76 2kl6A12 LYS 494 H 0.01 0.01 0.13 -0.55 8.42 8.02 2kl6A12 LYS 494 HA 0.01 0.41 0.47 -0.75 4.32 4.46 2kl6A12 LYS 494 HB2 0.01 0.21 -0.09 -0.04 1.87 1.96 2kl6A12 LYS 494 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 2kl6A12 LYS 494 HG2 0.01 -0.16 -0.20 -0.04 1.46 1.07 2kl6A12 LYS 494 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 2kl6A12 LYS 494 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2kl6A12 LYS 494 HD3 0.01 0.00 0.13 -0.04 1.68 1.79 2kl6A12 LYS 494 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 2kl6A12 LYS 494 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 2kl6A12 GLU 495 H 0.01 0.27 -0.46 -0.55 8.60 7.87 2kl6A12 GLU 495 HA 0.00 0.14 0.46 -0.75 4.29 4.14 2kl6A12 GLU 495 HB2 0.00 0.04 -0.19 -0.04 2.09 1.90 2kl6A12 GLU 495 HB3 0.00 -0.13 -0.00 -0.04 1.99 1.82 2kl6A12 GLU 495 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.19 2kl6A12 GLU 495 HG3 -0.00 0.06 0.04 -0.04 2.34 2.39 2kl6A12 GLU 496 H 0.00 0.20 0.19 -0.55 8.60 8.45 2kl6A12 GLU 496 HA 0.01 0.37 1.08 -0.75 4.29 5.00 2kl6A12 GLU 496 HB2 0.03 0.02 -0.17 -0.04 2.09 1.92 2kl6A12 GLU 496 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 2kl6A12 GLU 496 HG2 0.02 -0.02 -0.36 -0.04 2.34 1.95 2kl6A12 GLU 496 HG3 0.06 0.02 -0.40 -0.04 2.34 1.98 2kl6A12 LYS 497 H -0.02 0.75 0.33 -0.55 8.42 8.93 2kl6A12 LYS 497 HA -0.07 0.14 0.94 -0.75 4.32 4.58 2kl6A12 LYS 497 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 2kl6A12 LYS 497 HB3 -0.10 0.02 -0.01 -0.04 1.79 1.66 2kl6A12 LYS 497 HG2 -0.03 -0.08 -0.31 -0.04 1.46 0.99 2kl6A12 LYS 497 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.35 2kl6A12 LYS 497 HD2 -0.05 0.09 0.08 -0.04 1.69 1.78 2kl6A12 LYS 497 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2kl6A12 LYS 497 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.94 2kl6A12 LYS 497 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 2kl6A12 VAL 498 H -0.15 0.17 0.13 -0.55 8.24 7.84 2kl6A12 VAL 498 HA -0.33 0.34 0.97 -0.75 4.13 4.36 2kl6A12 VAL 498 HB -0.21 -0.02 0.13 -0.04 2.12 1.98 2kl6A12 VAL 498 HG13 -0.40 -0.01 -0.23 -0.04 0.97 0.29 2kl6A12 VAL 498 HG23 -0.35 -0.00 -0.12 -0.04 0.95 0.44 2kl6A12 LEU 499 H -0.30 0.73 0.32 -0.55 8.37 8.58 2kl6A12 LEU 499 HA -0.51 0.14 0.90 -0.75 4.35 4.13 2kl6A12 LEU 499 HB2 -0.76 -0.02 0.10 -0.04 1.64 0.92 2kl6A12 LEU 499 HB3 -2.13 0.03 -0.03 -0.04 1.64 -0.52 2kl6A12 LEU 499 HG -0.36 0.02 -0.26 -0.04 1.64 1.00 2kl6A12 LEU 499 HD13 -0.27 -0.01 -0.11 -0.04 0.93 0.51 2kl6A12 LEU 499 HD23 -0.55 0.03 -0.12 -0.04 0.89 0.21 2kl6A12 THR 500 H -0.27 0.18 0.19 -0.55 8.28 7.82 2kl6A12 THR 500 HA -0.00 0.32 1.03 -0.75 4.39 4.99 2kl6A12 THR 500 HB -0.01 0.02 0.02 -0.04 4.32 4.31 2kl6A12 THR 500 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.96 2kl6A12 PHE 501 H -0.07 0.43 0.29 -0.55 8.34 8.43 2kl6A12 PHE 501 HA 0.33 0.13 0.63 -0.75 4.62 4.95 2kl6A12 PHE 501 HB2 0.54 0.03 -0.04 -0.04 3.15 3.64 2kl6A12 PHE 501 HB3 0.68 0.06 -0.18 -0.04 3.06 3.58 2kl6A12 PHE 501 HD2 0.41 0.03 -0.33 -0.04 7.28 7.35 2kl6A12 PHE 501 HE2 -0.05 0.01 -0.21 -0.04 7.38 7.08 2kl6A12 PHE 501 HZ -0.21 0.01 -0.19 -0.04 7.32 6.88 2kl6A12 SER 502 H 0.40 0.18 0.11 -0.55 8.46 8.61 2kl6A12 SER 502 HA 0.18 0.35 1.08 -0.75 4.49 5.34 2kl6A12 SER 502 HB2 0.12 0.02 -0.08 -0.04 3.95 3.97 2kl6A12 SER 502 HB3 0.12 -0.02 -0.06 -0.04 3.93 3.93 2kl6A12 TRP 503 H 0.39 0.75 0.31 -0.55 7.97 8.86 2kl6A12 TRP 503 HA 0.11 0.13 0.84 -0.75 4.62 4.95 2kl6A12 TRP 503 HB2 -0.18 -0.02 -0.12 -0.04 3.23 2.87 2kl6A12 TRP 503 HB3 0.11 0.03 0.04 -0.04 3.23 3.37 2kl6A12 TRP 503 HD1 -0.21 0.02 -0.01 -0.04 7.22 6.98 2kl6A12 TRP 503 HE1 -0.18 0.01 -0.10 -0.04 10.20 9.89 2kl6A12 TRP 503 HE3 0.10 0.01 -0.14 -0.04 7.59 7.52 2kl6A12 TRP 503 HZ2 -0.68 -0.00 -0.10 -0.04 7.44 6.62 2kl6A12 TRP 503 HZ3 0.03 0.03 -0.16 -0.04 7.13 6.99 2kl6A12 TRP 503 HH2 -0.44 0.02 -0.11 -0.04 7.19 6.62 2kl6A12 THR 504 H -0.16 0.16 0.11 -0.55 8.28 7.84 2kl6A12 THR 504 HA -0.36 0.45 1.00 -0.75 4.39 4.72 2kl6A12 THR 504 HB -0.12 -0.07 0.16 -0.04 4.32 4.25 2kl6A12 THR 504 HG23 -0.15 0.05 -0.27 -0.04 1.22 0.81 2kl6A12 PRO 505 HA -0.94 0.04 0.48 -0.51 4.44 3.51 2kl6A12 PRO 505 HB2 -0.43 0.10 0.07 -0.04 2.28 1.97 2kl6A12 PRO 505 HB3 -1.57 0.01 -0.00 -0.04 2.02 0.42 2kl6A12 PRO 505 HG2 -0.35 0.08 0.07 -0.04 2.03 1.79 2kl6A12 PRO 505 HG3 -0.47 0.01 -0.07 -0.04 2.03 1.46 2kl6A12 PRO 505 HD2 -0.43 0.45 0.17 -0.04 3.68 3.83 2kl6A12 PRO 505 HD3 -0.97 0.16 -0.09 -0.04 3.65 2.71 2kl6A12 THR 506 H -0.25 0.37 0.27 -0.55 8.28 8.12 2kl6A12 THR 506 HA -0.11 0.01 0.53 -0.75 4.39 4.07 2kl6A12 THR 506 HB -0.04 -0.00 0.09 -0.04 4.32 4.33 2kl6A12 THR 506 HG23 -0.08 0.04 0.02 -0.04 1.22 1.16 2kl6A12 GLN 507 H -0.09 0.05 -0.22 -0.55 8.47 7.67 2kl6A12 GLN 507 HA 0.04 0.17 0.83 -0.75 4.36 4.65 2kl6A12 GLN 507 HB2 0.19 -0.04 -0.01 -0.04 2.15 2.25 2kl6A12 GLN 507 HB3 0.18 0.09 -0.03 -0.04 2.02 2.23 2kl6A12 GLN 507 HG2 0.10 0.01 -0.03 -0.04 2.40 2.44 2kl6A12 GLN 507 HG3 0.06 0.06 -0.02 -0.04 2.39 2.45 2kl6A12 GLN 507 HE21 0.03 0.04 -0.09 -0.04 6.97 6.91 2kl6A12 GLN 507 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.58 2kl6A12 GLU 508 H 0.08 0.12 0.06 -0.55 8.60 8.32 2kl6A12 GLU 508 HA 0.15 0.15 0.66 -0.75 4.29 4.49 2kl6A12 GLU 508 HB2 0.06 0.14 -0.05 -0.04 2.09 2.20 2kl6A12 GLU 508 HB3 0.04 -0.03 -0.28 -0.04 1.99 1.68 2kl6A12 GLU 508 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.25 2kl6A12 GLU 508 HG3 0.04 -0.03 0.07 -0.04 2.34 2.39 2kl6A12 GLY 509 H 0.16 0.42 0.33 -0.55 8.43 8.80 2kl6A12 GLY 509 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 2kl6A12 GLY 509 HA3 -0.08 0.16 0.69 -0.51 4.01 4.28 2kl6A12 MET 510 H -0.17 0.15 0.14 -0.55 8.47 8.05 2kl6A12 MET 510 HA -0.01 0.14 0.79 -0.75 4.52 4.69 2kl6A12 MET 510 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.13 2kl6A12 MET 510 HB3 -0.11 -0.01 0.21 -0.04 2.03 2.08 2kl6A12 MET 510 HG2 -0.05 -0.02 -0.03 -0.04 2.63 2.49 2kl6A12 MET 510 HG3 -0.06 0.02 -0.31 -0.04 2.56 2.18 2kl6A12 MET 510 HE3 0.00 0.03 -0.14 -0.04 2.10 1.96 2kl6A12 TYR 511 H 0.17 0.63 0.38 -0.55 8.29 8.92 2kl6A12 TYR 511 HA 0.02 0.15 0.94 -0.75 4.56 4.91 2kl6A12 TYR 511 HB2 0.22 0.11 0.07 -0.04 3.06 3.42 2kl6A12 TYR 511 HB3 -0.05 -0.06 -0.04 -0.04 2.98 2.79 2kl6A12 TYR 511 HD2 0.16 0.03 -0.12 -0.04 7.15 7.18 2kl6A12 TYR 511 HE2 0.13 0.02 -0.29 -0.04 6.85 6.67 2kl6A12 ARG 512 H 0.05 0.16 0.15 -0.55 8.46 8.26 2kl6A12 ARG 512 HA -0.02 0.14 1.05 -0.75 4.34 4.76 2kl6A12 ARG 512 HB2 -0.02 0.04 -0.10 -0.04 1.90 1.77 2kl6A12 ARG 512 HB3 -0.01 -0.10 0.14 -0.04 1.80 1.78 2kl6A12 ARG 512 HG2 -0.01 0.07 -0.28 -0.04 1.67 1.42 2kl6A12 ARG 512 HG3 -0.03 -0.00 -0.13 -0.04 1.67 1.47 2kl6A12 ARG 512 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 2kl6A12 ARG 512 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 2kl6A12 ILE 513 H -0.03 0.68 0.35 -0.55 8.25 8.70 2kl6A12 ILE 513 HA -0.15 0.18 0.94 -0.75 4.18 4.39 2kl6A12 ILE 513 HB 0.00 0.09 0.11 -0.04 1.89 2.05 2kl6A12 ILE 513 HG12 -0.58 -0.02 -0.14 -0.04 1.49 0.71 2kl6A12 ILE 513 HG13 -0.28 -0.05 -0.13 -0.04 1.21 0.71 2kl6A12 ILE 513 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.55 2kl6A12 ILE 513 HD13 -0.54 0.01 -0.15 -0.04 0.88 0.15 2kl6A12 ASN 514 H -0.03 0.72 0.43 -0.55 8.53 9.11 2kl6A12 ASN 514 HA 0.06 0.28 1.04 -0.75 4.76 5.39 2kl6A12 ASN 514 HB2 0.07 -0.07 0.11 -0.04 2.88 2.94 2kl6A12 ASN 514 HB3 0.05 0.06 0.07 -0.04 2.79 2.93 2kl6A12 ASN 514 HD21 0.03 0.33 0.06 -0.04 7.03 7.42 2kl6A12 ASN 514 HD22 0.02 -0.09 -0.06 -0.04 7.74 7.57 2kl6A12 ALA 515 H 0.08 0.44 0.27 -0.55 8.40 8.65 2kl6A12 ALA 515 HA 0.10 0.32 1.07 -0.75 4.34 5.07 2kl6A12 ALA 515 HB3 0.12 -0.01 -0.11 -0.04 1.41 1.37 2kl6A12 THR 516 H 0.14 0.67 0.36 -0.55 8.28 8.90 2kl6A12 THR 516 HA 0.07 0.42 1.12 -0.75 4.39 5.25 2kl6A12 THR 516 HB 0.06 0.03 0.01 -0.04 4.32 4.38 2kl6A12 THR 516 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2kl6A12 VAL 517 H 0.06 0.67 0.30 -0.55 8.24 8.72 2kl6A12 VAL 517 HA 0.07 0.41 1.07 -0.75 4.13 4.93 2kl6A12 VAL 517 HB 0.07 -0.02 -0.18 -0.04 2.12 1.95 2kl6A12 VAL 517 HG13 0.05 0.02 -0.08 -0.04 0.97 0.91 2kl6A12 VAL 517 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 2kl6A12 ASP 518 H 0.05 0.40 0.29 -0.55 8.40 8.60 2kl6A12 ASP 518 HA 0.04 0.00 0.49 -0.75 4.63 4.40 2kl6A12 ASP 518 HB2 0.04 0.03 0.08 -0.04 2.71 2.81 2kl6A12 ASP 518 HB3 0.03 0.15 0.14 -0.04 2.70 2.99 2kl6A12 GLU 519 H 0.04 0.13 -0.07 -0.55 8.60 8.16 2kl6A12 GLU 519 HA 0.01 0.19 0.43 -0.75 4.29 4.17 2kl6A12 GLU 519 HB2 0.02 -0.05 0.04 -0.04 2.09 2.05 2kl6A12 GLU 519 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 2kl6A12 GLU 519 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.32 2kl6A12 GLU 519 HG3 0.05 -0.05 -0.13 -0.04 2.34 2.17 2kl6A12 GLU 520 H 0.02 -0.02 -0.19 -0.55 8.60 7.87 2kl6A12 GLU 520 HA 0.01 0.15 0.45 -0.75 4.29 4.14 2kl6A12 GLU 520 HB2 0.02 -0.08 -0.04 -0.04 2.09 1.94 2kl6A12 GLU 520 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 2kl6A12 GLU 520 HG2 0.02 -0.11 0.05 -0.04 2.34 2.26 2kl6A12 GLU 520 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2kl6A12 ASN 521 H 0.02 0.12 -0.54 -0.55 8.53 7.58 2kl6A12 ASN 521 HA 0.02 0.06 0.35 -0.75 4.76 4.43 2kl6A12 ASN 521 HB2 0.01 0.19 0.04 -0.04 2.88 3.08 2kl6A12 ASN 521 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 2kl6A12 ASN 521 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2kl6A12 ASN 521 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2kl6A12 THR 522 H 0.02 -0.02 -0.06 -0.55 8.28 7.67 2kl6A12 THR 522 HA 0.02 0.15 0.37 -0.75 4.39 4.18 2kl6A12 THR 522 HB 0.02 0.03 0.05 -0.04 4.32 4.37 2kl6A12 THR 522 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 2kl6A12 VAL 523 H 0.03 -0.01 -0.18 -0.55 8.24 7.53 2kl6A12 VAL 523 HA 0.05 0.22 0.87 -0.75 4.13 4.52 2kl6A12 VAL 523 HB 0.03 -0.05 -0.06 -0.04 2.12 2.00 2kl6A12 VAL 523 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 2kl6A12 VAL 523 HG23 0.05 0.05 -0.03 -0.04 0.95 0.98 2kl6A12 VAL 524 H 0.11 0.16 0.10 -0.55 8.24 8.06 2kl6A12 VAL 524 HA 0.06 0.08 0.60 -0.75 4.13 4.12 2kl6A12 VAL 524 HB 0.40 0.01 0.14 -0.04 2.12 2.62 2kl6A12 VAL 524 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.76 2kl6A12 VAL 524 HG23 0.10 0.01 -0.00 -0.04 0.95 1.02 2kl6A12 GLU 525 H 0.03 0.13 0.14 -0.55 8.60 8.35 2kl6A12 GLU 525 HA 0.08 0.23 0.42 -0.75 4.29 4.27 2kl6A12 GLU 525 HB2 0.01 -0.01 -0.13 -0.04 2.09 1.91 2kl6A12 GLU 525 HB3 0.03 -0.13 0.05 -0.04 1.99 1.90 2kl6A12 GLU 525 HG2 0.04 0.14 -0.11 -0.04 2.34 2.36 2kl6A12 GLU 525 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 2kl6A12 LEU 526 H 0.05 0.55 0.29 -0.55 8.37 8.72 2kl6A12 LEU 526 HA -0.04 0.13 0.59 -0.75 4.35 4.28 2kl6A12 LEU 526 HB2 0.03 -0.13 0.11 -0.04 1.64 1.61 2kl6A12 LEU 526 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 2kl6A12 LEU 526 HG 0.11 0.21 -0.10 -0.04 1.64 1.81 2kl6A12 LEU 526 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 2kl6A12 LEU 526 HD23 0.11 -0.00 0.05 -0.04 0.89 1.00 2kl6A12 ASN 527 H 0.01 0.08 -0.01 -0.55 8.53 8.06 2kl6A12 ASN 527 HA -0.02 0.21 0.80 -0.75 4.76 5.00 2kl6A12 ASN 527 HB2 -0.00 0.12 -0.07 -0.04 2.88 2.89 2kl6A12 ASN 527 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 2kl6A12 ASN 527 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 2kl6A12 ASN 527 HD22 0.01 0.10 -0.21 -0.04 7.74 7.59 2kl6A12 GLU 528 H -0.02 0.28 0.05 -0.55 8.60 8.37 2kl6A12 GLU 528 HA -0.00 0.13 0.53 -0.75 4.29 4.20 2kl6A12 GLU 528 HB2 -0.01 0.06 0.17 -0.04 2.09 2.26 2kl6A12 GLU 528 HB3 -0.02 0.06 0.07 -0.04 1.99 2.05 2kl6A12 GLU 528 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 2kl6A12 GLU 528 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.19 2kl6A12 ASN 529 H -0.00 0.04 -0.42 -0.55 8.53 7.61 2kl6A12 ASN 529 HA 0.00 0.23 0.81 -0.75 4.76 5.05 2kl6A12 ASN 529 HB2 0.00 0.00 0.03 -0.04 2.88 2.87 2kl6A12 ASN 529 HB3 0.00 0.04 0.16 -0.04 2.79 2.96 2kl6A12 ASN 529 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 2kl6A12 ASN 529 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 2kl6A12 ASN 530 H 0.01 0.20 -0.29 -0.55 8.53 7.90 2kl6A12 ASN 530 HA 0.02 0.18 0.54 -0.75 4.76 4.74 2kl6A12 ASN 530 HB2 0.01 -0.12 0.03 -0.04 2.88 2.77 2kl6A12 ASN 530 HB3 0.02 0.11 0.05 -0.04 2.79 2.93 2kl6A12 ASN 530 HD21 0.02 -0.12 -0.34 -0.04 7.03 6.55 2kl6A12 ASN 530 HD22 0.02 0.04 -0.26 -0.04 7.74 7.50 2kl6A12 ASN 531 H 0.02 0.05 -0.08 -0.55 8.53 7.97 2kl6A12 ASN 531 HA 0.03 0.23 0.32 -0.75 4.76 4.59 2kl6A12 ASN 531 HB2 0.02 0.00 0.09 -0.04 2.88 2.96 2kl6A12 ASN 531 HB3 0.03 0.20 0.29 -0.04 2.79 3.27 2kl6A12 ASN 531 HD21 0.02 -0.02 0.11 -0.04 7.03 7.09 2kl6A12 ASN 531 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2kl6A12 VAL 532 H 0.03 0.22 -0.63 -0.55 8.24 7.31 2kl6A12 VAL 532 HA 0.04 0.30 1.12 -0.75 4.13 4.84 2kl6A12 VAL 532 HB 0.02 0.00 -0.05 -0.04 2.12 2.05 2kl6A12 VAL 532 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2kl6A12 VAL 532 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.67 2kl6A12 ALA 533 H 0.06 0.55 0.37 -0.55 8.40 8.84 2kl6A12 ALA 533 HA 0.06 0.19 0.86 -0.75 4.34 4.70 2kl6A12 ALA 533 HB3 0.08 0.04 -0.06 -0.04 1.41 1.44 2kl6A12 THR 534 H 0.08 0.24 0.17 -0.55 8.28 8.22 2kl6A12 THR 534 HA 0.07 0.20 1.01 -0.75 4.39 4.93 2kl6A12 THR 534 HB 0.05 0.00 0.11 -0.04 4.32 4.44 2kl6A12 THR 534 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.02 2kl6A12 PHE 535 H 0.14 0.75 0.25 -0.55 8.34 8.93 2kl6A12 PHE 535 HA 0.03 0.10 0.81 -0.75 4.62 4.82 2kl6A12 PHE 535 HB2 0.05 0.01 -0.18 -0.04 3.15 2.99 2kl6A12 PHE 535 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 2kl6A12 PHE 535 HD2 0.05 -0.02 -0.12 -0.04 7.28 7.14 2kl6A12 PHE 535 HE2 0.22 0.03 -0.23 -0.04 7.38 7.36 2kl6A12 PHE 535 HZ 0.13 0.02 -0.12 -0.04 7.32 7.31 2kl6A12 ASP 536 H -0.36 0.17 0.15 -0.55 8.40 7.81 2kl6A12 ASP 536 HA -0.08 0.03 1.03 -0.75 4.63 4.85 2kl6A12 ASP 536 HB2 -0.08 0.08 -0.01 -0.04 2.71 2.65 2kl6A12 ASP 536 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 2kl6A12 VAL 537 H 0.02 0.67 0.40 -0.55 8.24 8.78 2kl6A12 VAL 537 HA 0.03 0.33 1.06 -0.75 4.13 4.80 2kl6A12 VAL 537 HB 0.30 -0.10 0.02 -0.04 2.12 2.30 2kl6A12 VAL 537 HG13 0.38 -0.02 -0.33 -0.04 0.97 0.97 2kl6A12 VAL 537 HG23 0.33 -0.00 -0.24 -0.04 0.95 1.00 2kl6A12 SER 538 H 0.09 0.78 0.41 -0.55 8.46 9.19 2kl6A12 SER 538 HA 0.12 0.15 1.03 -0.75 4.49 5.04 2kl6A12 SER 538 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2kl6A12 SER 538 HB3 0.05 -0.01 0.23 -0.04 3.93 4.16 2kl6A12 VAL 539 H 0.20 0.62 0.39 -0.55 8.24 8.89 2kl6A12 VAL 539 HA 0.09 0.36 0.96 -0.75 4.13 4.79 2kl6A12 VAL 539 HB 0.24 -0.21 0.26 -0.04 2.12 2.37 2kl6A12 VAL 539 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.67 2kl6A12 VAL 539 HG23 0.21 0.02 -0.11 -0.04 0.95 1.03 2kl6A12 VAL 540 H 0.03 0.64 0.38 -0.55 8.24 8.75 2kl6A12 VAL 540 HA 0.03 0.16 0.93 -0.75 4.13 4.50 2kl6A12 VAL 540 HB 0.02 -0.11 0.11 -0.04 2.12 2.10 2kl6A12 VAL 540 HG13 0.03 0.02 -0.21 -0.04 0.97 0.77 2kl6A12 VAL 540 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 2kl6A12 LEU 541 H 0.02 0.20 0.15 -0.55 8.37 8.19 2kl6A12 LEU 541 HA 0.00 0.12 0.55 -0.75 4.35 4.26 2kl6A12 LEU 541 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 2kl6A12 LEU 541 HB3 0.00 0.05 0.15 -0.04 1.64 1.80 2kl6A12 LEU 541 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 2kl6A12 LEU 541 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2kl6A12 LEU 541 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2kl6A12 GLU 542 H 0.01 0.03 -0.54 -0.55 8.60 7.55 2kl6A12 GLU 542 HA -0.00 0.30 0.71 -0.75 4.29 4.55 2kl6A12 GLU 542 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 2kl6A12 GLU 542 HB3 0.00 0.05 -0.13 -0.04 1.99 1.87 2kl6A12 GLU 542 HG2 0.01 -0.15 -0.02 -0.04 2.34 2.13 2kl6A12 GLU 542 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33