============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 5.349 7.506 6.613 -99.200 -91.000 PHE 24 1.000 -2.015 1.426 2.142 -99.200 -91.000 TYR 26 0.840 -8.084 -7.417 1.144 -99.200 -91.000 HIS 29 0.900 -12.051 2.599 4.619 -99.200 -91.000 HIS 35 0.900 -14.603 -0.179 -7.870 -99.200 -91.000 HIS 43 0.900 4.534 10.822 -9.387 -99.200 -91.000 TYR 50 0.840 6.678 -2.446 -5.354 -99.200 -91.000 HIS 68 0.900 -22.015 14.494 -15.657 -99.200 -91.000 HIS 69 0.900 -24.665 18.590 -10.234 -99.200 -91.000 HIS 70 0.900 -28.343 13.513 -16.168 -99.200 -91.000 HIS 71 0.900 -29.334 19.278 -14.842 -99.200 -91.000 HIS 72 0.900 -34.053 11.009 -13.133 -99.200 -91.000 HIS 73 0.900 -27.392 7.963 -10.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA10 MET 417 HA -0.01 -0.03 0.20 -0.75 4.52 3.92 2kmmA10 MET 417 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 2kmmA10 MET 417 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.09 2kmmA10 MET 417 HG2 -0.01 0.04 -0.04 -0.04 2.63 2.58 2kmmA10 MET 417 HG3 -0.01 0.00 0.02 -0.04 2.56 2.53 2kmmA10 MET 417 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2kmmA10 GLU 418 H -0.01 0.07 0.07 -0.55 8.60 8.18 2kmmA10 GLU 418 HA -0.01 0.06 0.49 -0.75 4.29 4.08 2kmmA10 GLU 418 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.98 2kmmA10 GLU 418 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 2kmmA10 GLU 418 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 2kmmA10 GLU 418 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 2kmmA10 VAL 419 H -0.01 0.47 0.20 -0.55 8.24 8.34 2kmmA10 VAL 419 HA -0.02 0.13 0.88 -0.75 4.13 4.36 2kmmA10 VAL 419 HB -0.02 -0.00 -0.20 -0.04 2.12 1.85 2kmmA10 VAL 419 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2kmmA10 VAL 419 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.92 2kmmA10 MET 420 H -0.05 0.12 0.14 -0.55 8.47 8.14 2kmmA10 MET 420 HA -0.12 0.24 0.81 -0.75 4.52 4.71 2kmmA10 MET 420 HB2 -0.09 0.00 -0.01 -0.04 2.15 2.02 2kmmA10 MET 420 HB3 -0.12 -0.07 0.11 -0.04 2.03 1.92 2kmmA10 MET 420 HG2 -0.56 0.09 -0.20 -0.04 2.63 1.92 2kmmA10 MET 420 HG3 -0.21 -0.01 -0.05 -0.04 2.56 2.25 2kmmA10 MET 420 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.96 2kmmA10 VAL 421 H -0.21 0.47 0.34 -0.55 8.24 8.29 2kmmA10 VAL 421 HA -0.19 0.24 0.87 -0.75 4.13 4.30 2kmmA10 VAL 421 HB -0.19 -0.04 0.07 -0.04 2.12 1.92 2kmmA10 VAL 421 HG13 -0.08 0.02 -0.35 -0.04 0.97 0.51 2kmmA10 VAL 421 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 2kmmA10 PHE 422 H 0.07 0.31 0.30 -0.55 8.34 8.47 2kmmA10 PHE 422 HA 0.04 0.38 0.98 -0.75 4.62 5.26 2kmmA10 PHE 422 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.11 2kmmA10 PHE 422 HB3 0.02 0.04 0.03 -0.04 3.06 3.10 2kmmA10 PHE 422 HD2 0.00 0.13 -0.15 -0.04 7.28 7.22 2kmmA10 PHE 422 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2kmmA10 PHE 422 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 2kmmA10 THR 423 H 0.20 0.30 0.18 -0.55 8.28 8.40 2kmmA10 THR 423 HA 0.21 0.37 0.86 -0.75 4.39 5.07 2kmmA10 THR 423 HB 0.31 0.09 0.15 -0.04 4.32 4.82 2kmmA10 THR 423 HG23 0.21 0.08 -0.08 -0.04 1.22 1.38 2kmmA10 PRO 424 HA 0.07 0.12 0.38 -0.51 4.44 4.49 2kmmA10 PRO 424 HB2 0.07 0.03 0.02 -0.04 2.28 2.35 2kmmA10 PRO 424 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2kmmA10 PRO 424 HG2 0.10 0.04 0.12 -0.04 2.03 2.25 2kmmA10 PRO 424 HG3 0.09 0.06 0.13 -0.04 2.03 2.26 2kmmA10 PRO 424 HD2 0.15 0.07 0.24 -0.04 3.68 4.10 2kmmA10 PRO 424 HD3 0.20 0.28 0.32 -0.04 3.65 4.42 2kmmA10 LYS 425 H 0.09 0.06 -0.27 -0.55 8.42 7.75 2kmmA10 LYS 425 HA 0.05 0.18 0.55 -0.75 4.32 4.35 2kmmA10 LYS 425 HB2 0.06 -0.08 0.03 -0.04 1.87 1.84 2kmmA10 LYS 425 HB3 0.05 0.06 0.09 -0.04 1.79 1.94 2kmmA10 LYS 425 HG2 0.04 0.06 -0.01 -0.04 1.46 1.51 2kmmA10 LYS 425 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 2kmmA10 LYS 425 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2kmmA10 LYS 425 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2kmmA10 LYS 425 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.99 2kmmA10 LYS 425 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 2kmmA10 GLY 426 H 0.11 0.34 -0.56 -0.55 8.43 7.78 2kmmA10 GLY 426 HA2 0.16 0.06 0.28 -0.51 4.01 4.01 2kmmA10 GLY 426 HA3 0.08 0.11 0.51 -0.51 4.01 4.21 2kmmA10 GLU 427 H 0.11 -0.14 -0.27 -0.55 8.60 7.76 2kmmA10 GLU 427 HA 0.08 0.12 0.43 -0.75 4.29 4.16 2kmmA10 GLU 427 HB2 0.07 -0.10 0.00 -0.04 2.09 2.02 2kmmA10 GLU 427 HB3 0.04 0.09 -0.00 -0.04 1.99 2.08 2kmmA10 GLU 427 HG2 0.04 0.06 -0.03 -0.04 2.34 2.38 2kmmA10 GLU 427 HG3 0.06 -0.05 -0.15 -0.04 2.34 2.16 2kmmA10 ILE 428 H 0.03 0.12 0.16 -0.55 8.25 8.02 2kmmA10 ILE 428 HA -0.15 0.26 0.86 -0.75 4.18 4.39 2kmmA10 ILE 428 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 2kmmA10 ILE 428 HG12 0.05 -0.04 0.07 -0.04 1.49 1.54 2kmmA10 ILE 428 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 2kmmA10 ILE 428 HG23 -0.13 -0.00 -0.09 -0.04 0.93 0.67 2kmmA10 ILE 428 HD13 0.10 0.03 -0.24 -0.04 0.88 0.73 2kmmA10 LYS 429 H -0.11 0.49 0.26 -0.55 8.42 8.50 2kmmA10 LYS 429 HA -0.00 0.14 0.89 -0.75 4.32 4.59 2kmmA10 LYS 429 HB2 0.17 -0.02 0.01 -0.04 1.87 1.99 2kmmA10 LYS 429 HB3 0.09 0.04 -0.08 -0.04 1.79 1.81 2kmmA10 LYS 429 HG2 0.06 -0.10 -0.73 -0.04 1.46 0.64 2kmmA10 LYS 429 HG3 0.14 -0.03 -0.19 -0.04 1.46 1.34 2kmmA10 LYS 429 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2kmmA10 LYS 429 HD3 -0.01 0.12 -0.01 -0.04 1.68 1.73 2kmmA10 LYS 429 HE2 -0.07 -0.05 -0.12 -0.04 2.99 2.70 2kmmA10 LYS 429 HE3 -0.07 0.08 -0.06 -0.04 2.99 2.89 2kmmA10 ARG 430 H -0.01 0.19 0.12 -0.55 8.46 8.21 2kmmA10 ARG 430 HA -0.03 0.32 0.92 -0.75 4.34 4.80 2kmmA10 ARG 430 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 2kmmA10 ARG 430 HB3 -0.02 -0.00 -0.09 -0.04 1.80 1.65 2kmmA10 ARG 430 HG2 -0.04 0.03 -0.21 -0.04 1.67 1.40 2kmmA10 ARG 430 HG3 -0.04 -0.06 -0.27 -0.04 1.67 1.26 2kmmA10 ARG 430 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.10 2kmmA10 ARG 430 HD3 -0.02 -0.00 -0.10 -0.04 3.22 3.06 2kmmA10 LEU 431 H -0.00 0.43 0.26 -0.55 8.37 8.52 2kmmA10 LEU 431 HA 0.02 0.21 0.87 -0.75 4.35 4.69 2kmmA10 LEU 431 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.60 2kmmA10 LEU 431 HB3 0.05 -0.02 0.03 -0.04 1.64 1.65 2kmmA10 LEU 431 HG 0.08 -0.04 -0.58 -0.04 1.64 1.06 2kmmA10 LEU 431 HD13 0.19 -0.02 -0.18 -0.04 0.93 0.88 2kmmA10 LEU 431 HD23 0.07 0.07 -0.18 -0.04 0.89 0.80 2kmmA10 PRO 432 HA -0.00 0.02 0.34 -0.51 4.44 4.29 2kmmA10 PRO 432 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 2kmmA10 PRO 432 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2kmmA10 PRO 432 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 2kmmA10 PRO 432 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2kmmA10 PRO 432 HD2 0.02 0.05 0.18 -0.04 3.68 3.88 2kmmA10 PRO 432 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2kmmA10 GLN 433 H -0.01 0.11 0.12 -0.55 8.47 8.15 2kmmA10 GLN 433 HA -0.01 0.01 0.47 -0.75 4.36 4.07 2kmmA10 GLN 433 HB2 -0.01 0.30 0.16 -0.04 2.15 2.56 2kmmA10 GLN 433 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.02 2kmmA10 GLN 433 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2kmmA10 GLN 433 HG3 -0.02 -0.02 -0.15 -0.04 2.39 2.16 2kmmA10 GLN 433 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.97 2kmmA10 GLN 433 HE22 -0.01 -0.08 -0.02 -0.04 7.69 7.54 2kmmA10 GLY 434 H -0.03 0.15 0.23 -0.55 8.43 8.24 2kmmA10 GLY 434 HA2 -0.04 0.00 0.36 -0.51 4.01 3.82 2kmmA10 GLY 434 HA3 -0.02 0.08 0.57 -0.51 4.01 4.13 2kmmA10 ALA 435 H -0.01 0.19 -0.10 -0.55 8.40 7.93 2kmmA10 ALA 435 HA 0.01 0.01 0.29 -0.75 4.34 3.90 2kmmA10 ALA 435 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2kmmA10 THR 436 H 0.05 0.04 0.19 -0.55 8.28 8.01 2kmmA10 THR 436 HA 0.01 0.43 0.87 -0.75 4.39 4.96 2kmmA10 THR 436 HB 0.05 0.16 0.15 -0.04 4.32 4.65 2kmmA10 THR 436 HG23 0.01 0.06 -0.19 -0.04 1.22 1.06 2kmmA10 ALA 437 H 0.09 0.57 0.21 -0.55 8.40 8.73 2kmmA10 ALA 437 HA 0.12 0.02 0.36 -0.75 4.34 4.09 2kmmA10 ALA 437 HB3 0.10 0.04 0.10 -0.04 1.41 1.60 2kmmA10 LEU 438 H 0.09 0.19 -0.27 -0.55 8.37 7.83 2kmmA10 LEU 438 HA 0.01 0.12 0.39 -0.75 4.35 4.12 2kmmA10 LEU 438 HB2 0.13 -0.04 0.03 -0.04 1.64 1.71 2kmmA10 LEU 438 HB3 0.20 0.05 -0.04 -0.04 1.64 1.82 2kmmA10 LEU 438 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 2kmmA10 LEU 438 HD13 0.08 0.01 -0.05 -0.04 0.93 0.92 2kmmA10 LEU 438 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2kmmA10 ASP 439 H 0.14 0.14 -0.24 -0.55 8.40 7.90 2kmmA10 ASP 439 HA 0.27 0.07 0.38 -0.75 4.63 4.59 2kmmA10 ASP 439 HB2 0.10 -0.03 0.12 -0.04 2.71 2.86 2kmmA10 ASP 439 HB3 0.11 0.11 0.13 -0.04 2.70 3.01 2kmmA10 PHE 440 H 0.23 0.30 -0.31 -0.55 8.34 8.01 2kmmA10 PHE 440 HA 0.02 0.05 0.32 -0.75 4.62 4.25 2kmmA10 PHE 440 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.11 2kmmA10 PHE 440 HB3 0.01 0.15 0.07 -0.04 3.06 3.25 2kmmA10 PHE 440 HD2 -0.00 0.02 -0.19 -0.04 7.28 7.06 2kmmA10 PHE 440 HE2 -0.00 -0.05 -0.17 -0.04 7.38 7.12 2kmmA10 PHE 440 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 2kmmA10 ALA 441 H 0.09 0.45 -0.24 -0.55 8.40 8.15 2kmmA10 ALA 441 HA -0.20 -0.05 0.38 -0.75 4.34 3.71 2kmmA10 ALA 441 HB3 -0.17 0.02 0.12 -0.04 1.41 1.35 2kmmA10 TYR 442 H -0.06 0.42 -0.23 -0.55 8.29 7.87 2kmmA10 TYR 442 HA -0.04 0.11 0.41 -0.75 4.56 4.28 2kmmA10 TYR 442 HB2 -0.02 0.08 0.14 -0.04 3.06 3.22 2kmmA10 TYR 442 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 2kmmA10 TYR 442 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.01 2kmmA10 TYR 442 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.71 2kmmA10 SER 443 H -0.03 0.42 -0.31 -0.55 8.46 7.99 2kmmA10 SER 443 HA -0.05 -0.03 0.33 -0.75 4.49 3.99 2kmmA10 SER 443 HB2 -0.30 0.12 0.12 -0.04 3.95 3.85 2kmmA10 SER 443 HB3 -0.11 -0.08 0.01 -0.04 3.93 3.71 2kmmA10 LEU 444 H -0.36 0.36 -0.30 -0.55 8.37 7.52 2kmmA10 LEU 444 HA -0.40 -0.00 0.48 -0.75 4.35 3.68 2kmmA10 LEU 444 HB2 -0.26 -0.00 0.23 -0.04 1.64 1.57 2kmmA10 LEU 444 HB3 -0.27 -0.10 0.05 -0.04 1.64 1.27 2kmmA10 LEU 444 HG -0.90 0.26 0.06 -0.04 1.64 1.01 2kmmA10 LEU 444 HD13 -0.30 -0.03 -0.01 -0.04 0.93 0.55 2kmmA10 LEU 444 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.49 2kmmA10 HIS 445 H -0.13 0.32 0.15 -0.55 8.41 8.20 2kmmA10 HIS 445 HA -0.02 0.25 0.76 -0.75 4.63 4.86 2kmmA10 HIS 445 HB2 -0.04 -0.11 -0.00 -0.04 3.26 3.07 2kmmA10 HIS 445 HB3 -0.02 -0.23 0.17 -0.04 3.20 3.09 2kmmA10 HIS 445 HD2 -0.04 -0.03 -0.11 -0.04 6.97 6.74 2kmmA10 HIS 445 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 2kmmA10 SER 446 H 0.13 0.06 0.18 -0.55 8.46 8.29 2kmmA10 SER 446 HA 0.10 0.28 0.82 -0.75 4.49 4.93 2kmmA10 SER 446 HB2 0.10 0.11 0.05 -0.04 3.95 4.17 2kmmA10 SER 446 HB3 0.07 -0.10 0.18 -0.04 3.93 4.04 2kmmA10 ASP 447 H 0.05 0.10 0.17 -0.55 8.40 8.17 2kmmA10 ASP 447 HA 0.03 0.15 0.42 -0.75 4.63 4.47 2kmmA10 ASP 447 HB2 -0.01 -0.07 0.16 -0.04 2.71 2.75 2kmmA10 ASP 447 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.73 2kmmA10 LEU 448 H 0.03 0.03 -0.13 -0.55 8.37 7.75 2kmmA10 LEU 448 HA 0.06 0.12 0.33 -0.75 4.35 4.11 2kmmA10 LEU 448 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.59 2kmmA10 LEU 448 HB3 0.08 0.03 -0.09 -0.04 1.64 1.62 2kmmA10 LEU 448 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 2kmmA10 LEU 448 HD13 0.03 0.02 -0.18 -0.04 0.93 0.75 2kmmA10 LEU 448 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2kmmA10 GLY 449 H 0.02 -0.02 -0.59 -0.55 8.43 7.28 2kmmA10 GLY 449 HA2 -0.08 0.02 0.33 -0.51 4.01 3.77 2kmmA10 GLY 449 HA3 -0.17 0.22 0.11 -0.51 4.01 3.67 2kmmA10 ASP 450 H -0.04 0.58 -0.26 -0.55 8.40 8.13 2kmmA10 ASP 450 HA -0.08 0.02 0.44 -0.75 4.63 4.26 2kmmA10 ASP 450 HB2 0.04 -0.01 0.12 -0.04 2.71 2.81 2kmmA10 ASP 450 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 2kmmA10 HIS 451 H 0.09 0.41 -0.38 -0.55 8.41 7.99 2kmmA10 HIS 451 HA -0.01 0.07 0.49 -0.75 4.63 4.42 2kmmA10 HIS 451 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.30 2kmmA10 HIS 451 HB3 -0.01 0.02 0.10 -0.04 3.20 3.27 2kmmA10 HIS 451 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2kmmA10 HIS 451 HE1 0.00 -0.01 0.05 -0.04 7.75 7.75 2kmmA10 CYS 452 H -0.03 0.24 -1.16 -0.55 8.50 7.00 2kmmA10 CYS 452 HA -0.11 0.05 0.59 -0.75 4.58 4.36 2kmmA10 CYS 452 HB2 -0.04 -0.07 0.11 -0.04 2.97 2.93 2kmmA10 CYS 452 HB3 -0.06 0.04 0.16 -0.04 2.97 3.07 2kmmA10 ILE 453 H -0.12 0.40 0.35 -0.55 8.25 8.33 2kmmA10 ILE 453 HA -0.06 0.18 0.78 -0.75 4.18 4.32 2kmmA10 ILE 453 HB -0.06 -0.04 0.10 -0.04 1.89 1.86 2kmmA10 ILE 453 HG12 -0.14 0.03 -0.02 -0.04 1.49 1.32 2kmmA10 ILE 453 HG13 -0.07 0.01 -0.26 -0.04 1.21 0.85 2kmmA10 ILE 453 HG23 -0.17 0.04 -0.04 -0.04 0.93 0.71 2kmmA10 ILE 453 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 2kmmA10 GLY 454 H -0.05 0.25 0.12 -0.55 8.43 8.21 2kmmA10 GLY 454 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 2kmmA10 GLY 454 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 2kmmA10 ALA 455 H -0.03 0.29 0.21 -0.55 8.40 8.33 2kmmA10 ALA 455 HA 0.00 0.07 0.99 -0.75 4.34 4.64 2kmmA10 ALA 455 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 2kmmA10 LYS 456 H -0.02 0.70 0.33 -0.55 8.42 8.87 2kmmA10 LYS 456 HA -0.10 0.18 1.00 -0.75 4.32 4.65 2kmmA10 LYS 456 HB2 -0.05 -0.05 -0.21 -0.04 1.87 1.52 2kmmA10 LYS 456 HB3 -0.04 -0.06 -0.00 -0.04 1.79 1.65 2kmmA10 LYS 456 HG2 -0.10 -0.09 -0.34 -0.04 1.46 0.89 2kmmA10 LYS 456 HG3 -0.12 0.05 -0.30 -0.04 1.46 1.04 2kmmA10 LYS 456 HD2 -0.08 -0.01 -0.17 -0.04 1.69 1.39 2kmmA10 LYS 456 HD3 -0.06 -0.04 -0.16 -0.04 1.68 1.38 2kmmA10 LYS 456 HE2 -0.24 -0.01 -0.12 -0.04 2.99 2.59 2kmmA10 LYS 456 HE3 -0.37 -0.00 -0.40 -0.04 2.99 2.18 2kmmA10 VAL 457 H -0.14 0.66 0.29 -0.55 8.24 8.50 2kmmA10 VAL 457 HA -0.07 0.29 1.13 -0.75 4.13 4.73 2kmmA10 VAL 457 HB -0.25 0.02 0.07 -0.04 2.12 1.92 2kmmA10 VAL 457 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 2kmmA10 VAL 457 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 2kmmA10 ASN 458 H -0.02 0.61 0.32 -0.55 8.53 8.90 2kmmA10 ASN 458 HA 0.02 0.01 0.41 -0.75 4.76 4.44 2kmmA10 ASN 458 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.77 2kmmA10 ASN 458 HB3 -0.01 0.16 0.12 -0.04 2.79 3.02 2kmmA10 ASN 458 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2kmmA10 ASN 458 HD22 0.05 0.03 0.24 -0.04 7.74 8.01 2kmmA10 HIS 459 H 0.04 0.09 -0.26 -0.55 8.41 7.73 2kmmA10 HIS 459 HA -0.03 -0.02 0.17 -0.75 4.63 3.99 2kmmA10 HIS 459 HB2 -0.02 -0.06 -0.12 -0.04 3.26 3.02 2kmmA10 HIS 459 HB3 -0.02 0.23 -0.05 -0.04 3.20 3.31 2kmmA10 HIS 459 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.89 2kmmA10 HIS 459 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 2kmmA10 LYS 460 H -0.07 0.32 -0.98 -0.55 8.42 7.14 2kmmA10 LYS 460 HA -0.14 0.11 0.87 -0.75 4.32 4.40 2kmmA10 LYS 460 HB2 -0.04 0.06 -0.02 -0.04 1.87 1.82 2kmmA10 LYS 460 HB3 -0.12 0.12 0.06 -0.04 1.79 1.81 2kmmA10 LYS 460 HG2 -0.12 0.08 -0.22 -0.04 1.46 1.16 2kmmA10 LYS 460 HG3 -0.07 -0.04 0.08 -0.04 1.46 1.38 2kmmA10 LYS 460 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.49 2kmmA10 LYS 460 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.53 2kmmA10 LYS 460 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2kmmA10 LYS 460 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 2kmmA10 LEU 461 H -0.12 0.15 0.13 -0.55 8.37 7.98 2kmmA10 LEU 461 HA -0.12 0.10 0.73 -0.75 4.35 4.31 2kmmA10 LEU 461 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.61 2kmmA10 LEU 461 HB3 -0.08 -0.01 0.17 -0.04 1.64 1.68 2kmmA10 LEU 461 HG -0.06 -0.03 -0.00 -0.04 1.64 1.51 2kmmA10 LEU 461 HD13 -0.06 0.03 -0.14 -0.04 0.93 0.71 2kmmA10 LEU 461 HD23 -0.08 0.04 -0.01 -0.04 0.89 0.80 2kmmA10 VAL 462 H -0.15 0.30 0.33 -0.55 8.24 8.17 2kmmA10 VAL 462 HA -0.19 0.19 0.89 -0.75 4.13 4.27 2kmmA10 VAL 462 HB -0.73 0.02 0.01 -0.04 2.12 1.38 2kmmA10 VAL 462 HG13 -0.74 0.00 -0.21 -0.04 0.97 -0.02 2kmmA10 VAL 462 HG23 -0.28 -0.02 -0.05 -0.04 0.95 0.55 2kmmA10 PRO 463 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2kmmA10 PRO 463 HB2 0.06 -0.12 0.01 -0.04 2.28 2.18 2kmmA10 PRO 463 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2kmmA10 PRO 463 HG2 0.16 -0.01 -0.05 -0.04 2.03 2.09 2kmmA10 PRO 463 HG3 0.07 0.10 0.04 -0.04 2.03 2.20 2kmmA10 PRO 463 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 2kmmA10 PRO 463 HD3 -0.02 0.21 0.18 -0.04 3.65 3.98 2kmmA10 LEU 464 H 0.03 0.18 0.17 -0.55 8.37 8.21 2kmmA10 LEU 464 HA 0.06 0.10 0.42 -0.75 4.35 4.17 2kmmA10 LEU 464 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 2kmmA10 LEU 464 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 2kmmA10 LEU 464 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 2kmmA10 LEU 464 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 2kmmA10 LEU 464 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 2kmmA10 SER 465 H 0.06 0.07 -0.15 -0.55 8.46 7.90 2kmmA10 SER 465 HA 0.04 0.08 0.42 -0.75 4.49 4.28 2kmmA10 SER 465 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 2kmmA10 SER 465 HB3 0.04 -0.04 0.03 -0.04 3.93 3.93 2kmmA10 TYR 466 H 0.16 0.19 -1.26 -0.55 8.29 6.83 2kmmA10 TYR 466 HA 0.00 -0.00 0.40 -0.75 4.56 4.20 2kmmA10 TYR 466 HB2 -0.00 -0.07 0.01 -0.04 3.06 2.96 2kmmA10 TYR 466 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.94 2kmmA10 TYR 466 HD2 -0.01 -0.09 -0.20 -0.04 7.15 6.81 2kmmA10 TYR 466 HE2 -0.01 -0.09 -0.05 -0.04 6.85 6.65 2kmmA10 VAL 467 H -0.68 0.07 0.16 -0.55 8.24 7.24 2kmmA10 VAL 467 HA -0.17 0.31 0.63 -0.75 4.13 4.14 2kmmA10 VAL 467 HB -0.38 -0.09 0.12 -0.04 2.12 1.74 2kmmA10 VAL 467 HG13 -0.13 0.04 -0.09 -0.04 0.97 0.75 2kmmA10 VAL 467 HG23 -0.13 0.03 0.04 -0.04 0.95 0.85 2kmmA10 LEU 468 H -0.08 0.35 0.02 -0.55 8.37 8.10 2kmmA10 LEU 468 HA 0.06 0.02 0.35 -0.75 4.35 4.03 2kmmA10 LEU 468 HB2 -0.02 -0.02 -0.13 -0.04 1.64 1.43 2kmmA10 LEU 468 HB3 -0.02 0.03 -0.16 -0.04 1.64 1.45 2kmmA10 LEU 468 HG 0.02 0.03 -0.35 -0.04 1.64 1.29 2kmmA10 LEU 468 HD13 0.04 -0.01 -0.25 -0.04 0.93 0.68 2kmmA10 LEU 468 HD23 0.06 0.00 -0.24 -0.04 0.89 0.68 2kmmA10 ASN 469 H 0.06 0.12 0.08 -0.55 8.53 8.24 2kmmA10 ASN 469 HA -0.01 0.15 0.84 -0.75 4.76 4.98 2kmmA10 ASN 469 HB2 0.07 -0.06 0.05 -0.04 2.88 2.90 2kmmA10 ASN 469 HB3 0.03 0.06 0.02 -0.04 2.79 2.86 2kmmA10 ASN 469 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 2kmmA10 ASN 469 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.74 2kmmA10 SER 470 H 0.00 0.13 0.14 -0.55 8.46 8.19 2kmmA10 SER 470 HA -0.01 0.31 0.54 -0.75 4.49 4.58 2kmmA10 SER 470 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.07 2kmmA10 SER 470 HB3 0.01 0.00 0.16 -0.04 3.93 4.07 2kmmA10 GLY 471 H 0.06 0.47 0.28 -0.55 8.43 8.69 2kmmA10 GLY 471 HA2 0.29 -0.02 0.37 -0.51 4.01 4.15 2kmmA10 GLY 471 HA3 0.11 0.11 0.65 -0.51 4.01 4.37 2kmmA10 ASP 472 H 0.08 0.24 -0.68 -0.55 8.40 7.49 2kmmA10 ASP 472 HA 0.07 0.07 0.53 -0.75 4.63 4.54 2kmmA10 ASP 472 HB2 0.05 0.17 0.03 -0.04 2.71 2.92 2kmmA10 ASP 472 HB3 0.04 -0.07 0.03 -0.04 2.70 2.66 2kmmA10 GLN 473 H 0.04 0.06 0.24 -0.55 8.47 8.27 2kmmA10 GLN 473 HA 0.10 0.14 0.96 -0.75 4.36 4.80 2kmmA10 GLN 473 HB2 0.05 0.06 0.06 -0.04 2.15 2.28 2kmmA10 GLN 473 HB3 0.02 -0.17 0.16 -0.04 2.02 1.99 2kmmA10 GLN 473 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 2kmmA10 GLN 473 HG3 0.09 0.17 -0.06 -0.04 2.39 2.56 2kmmA10 GLN 473 HE21 0.07 0.13 -0.30 -0.04 6.97 6.83 2kmmA10 GLN 473 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 2kmmA10 VAL 474 H -0.16 0.50 0.30 -0.55 8.24 8.33 2kmmA10 VAL 474 HA -0.19 0.14 1.02 -0.75 4.13 4.35 2kmmA10 VAL 474 HB -1.26 0.02 0.05 -0.04 2.12 0.88 2kmmA10 VAL 474 HG13 -0.53 -0.01 -0.15 -0.04 0.97 0.24 2kmmA10 VAL 474 HG23 -0.23 0.00 -0.20 -0.04 0.95 0.48 2kmmA10 GLU 475 H -0.09 0.55 0.35 -0.55 8.60 8.86 2kmmA10 GLU 475 HA 0.16 0.11 0.84 -0.75 4.29 4.65 2kmmA10 GLU 475 HB2 0.03 0.01 -0.16 -0.04 2.09 1.93 2kmmA10 GLU 475 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2kmmA10 GLU 475 HG2 0.05 0.07 -0.22 -0.04 2.34 2.20 2kmmA10 GLU 475 HG3 0.09 -0.03 0.11 -0.04 2.34 2.47 2kmmA10 VAL 476 H 0.16 0.17 0.15 -0.55 8.24 8.16 2kmmA10 VAL 476 HA 0.06 0.12 1.00 -0.75 4.13 4.56 2kmmA10 VAL 476 HB 0.03 0.12 -0.00 -0.04 2.12 2.23 2kmmA10 VAL 476 HG13 0.17 -0.01 -0.08 -0.04 0.97 1.01 2kmmA10 VAL 476 HG23 0.09 -0.02 0.05 -0.04 0.95 1.02 2kmmA10 LEU 477 H -0.00 0.42 0.15 -0.55 8.37 8.38 2kmmA10 LEU 477 HA -0.01 0.08 0.62 -0.75 4.35 4.29 2kmmA10 LEU 477 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2kmmA10 LEU 477 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.53 2kmmA10 LEU 477 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 2kmmA10 LEU 477 HD13 -0.04 0.00 -0.21 -0.04 0.93 0.64 2kmmA10 LEU 477 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2kmmA10 SER 478 H -0.02 0.19 0.21 -0.55 8.46 8.29 2kmmA10 SER 478 HA -0.15 0.21 0.91 -0.75 4.49 4.70 2kmmA10 SER 478 HB2 -0.00 -0.04 -0.00 -0.04 3.95 3.86 2kmmA10 SER 478 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.84 2kmmA10 SER 479 H -0.24 0.33 0.12 -0.55 8.46 8.12 2kmmA10 SER 479 HA -0.01 0.08 0.71 -0.75 4.49 4.52 2kmmA10 SER 479 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 2kmmA10 SER 479 HB3 -0.04 0.05 0.09 -0.04 3.93 3.99 2kmmA10 LYS 480 H 0.02 0.38 0.10 -0.55 8.42 8.37 2kmmA10 LYS 480 HA 0.06 0.22 0.82 -0.75 4.32 4.66 2kmmA10 LYS 480 HB2 0.03 0.02 0.13 -0.04 1.87 2.00 2kmmA10 LYS 480 HB3 0.04 0.02 -0.08 -0.04 1.79 1.73 2kmmA10 LYS 480 HG2 0.02 0.08 -0.02 -0.04 1.46 1.49 2kmmA10 LYS 480 HG3 0.02 0.02 -0.16 -0.04 1.46 1.31 2kmmA10 LYS 480 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2kmmA10 LYS 480 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2kmmA10 LYS 480 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2kmmA10 LYS 480 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 2kmmA10 SER 481 H 0.03 0.08 0.01 -0.55 8.46 8.03 2kmmA10 SER 481 HA 0.03 0.18 0.61 -0.75 4.49 4.56 2kmmA10 SER 481 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 2kmmA10 SER 481 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2kmmA10 LEU 482 H 0.05 0.03 -0.54 -0.55 8.37 7.36 2kmmA10 LEU 482 HA 0.05 0.13 0.46 -0.75 4.35 4.23 2kmmA10 LEU 482 HB2 0.06 0.03 -0.04 -0.04 1.64 1.65 2kmmA10 LEU 482 HB3 0.05 0.02 0.04 -0.04 1.64 1.70 2kmmA10 LEU 482 HG 0.04 0.04 -0.01 -0.04 1.64 1.66 2kmmA10 LEU 482 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 2kmmA10 LEU 482 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 2kmmA10 GLU 483 H 0.06 0.08 -0.59 -0.55 8.60 7.60 2kmmA10 GLU 483 HA 0.09 0.04 0.45 -0.75 4.29 4.11 2kmmA10 GLU 483 HB2 0.04 -0.02 0.00 -0.04 2.09 2.07 2kmmA10 GLU 483 HB3 0.04 -0.01 0.06 -0.04 1.99 2.03 2kmmA10 GLU 483 HG2 0.04 0.10 0.09 -0.04 2.34 2.53 2kmmA10 GLU 483 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.09 2kmmA10 HIS 484 H 0.15 0.19 0.17 -0.55 8.41 8.37 2kmmA10 HIS 484 HA 0.07 0.13 0.68 -0.75 4.63 4.76 2kmmA10 HIS 484 HB2 0.06 0.16 -0.26 -0.04 3.26 3.18 2kmmA10 HIS 484 HB3 0.08 -0.04 0.02 -0.04 3.20 3.21 2kmmA10 HIS 484 HD2 0.06 0.07 -0.00 -0.04 6.97 7.05 2kmmA10 HIS 484 HE1 0.10 0.01 -0.15 -0.04 7.75 7.66 2kmmA10 HIS 485 H -0.42 0.18 0.03 -0.55 8.41 7.66 2kmmA10 HIS 485 HA -0.03 0.14 0.51 -0.75 4.63 4.50 2kmmA10 HIS 485 HB2 -0.13 -0.00 0.07 -0.04 3.26 3.16 2kmmA10 HIS 485 HB3 -0.22 -0.01 0.16 -0.04 3.20 3.08 2kmmA10 HIS 485 HD2 -0.06 -0.00 -0.02 -0.04 6.97 6.84 2kmmA10 HIS 485 HE1 -0.15 -0.02 -0.02 -0.04 7.75 7.51 2kmmA10 HIS 486 H 0.24 0.51 -0.40 -0.55 8.41 8.21 2kmmA10 HIS 486 HA 0.12 0.02 0.42 -0.75 4.63 4.44 2kmmA10 HIS 486 HB2 0.17 -0.00 -0.03 -0.04 3.26 3.36 2kmmA10 HIS 486 HB3 0.08 0.07 -0.13 -0.04 3.20 3.17 2kmmA10 HIS 486 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2kmmA10 HIS 486 HE1 0.13 0.01 0.07 -0.04 7.75 7.91 2kmmA10 HIS 487 H -0.59 0.11 0.14 -0.55 8.41 7.51 2kmmA10 HIS 487 HA -0.16 0.09 0.37 -0.75 4.63 4.17 2kmmA10 HIS 487 HB2 -0.28 -0.05 0.14 -0.04 3.26 3.03 2kmmA10 HIS 487 HB3 -0.07 0.01 0.02 -0.04 3.20 3.12 2kmmA10 HIS 487 HD2 -0.04 -0.00 0.03 -0.04 6.97 6.91 2kmmA10 HIS 487 HE1 -0.03 0.00 0.03 -0.04 7.75 7.71 2kmmA10 HIS 488 H 0.43 0.07 -0.17 -0.55 8.41 8.20 2kmmA10 HIS 488 HA 0.14 0.14 0.86 -0.75 4.63 5.02 2kmmA10 HIS 488 HB2 0.14 -0.00 -0.07 -0.04 3.26 3.29 2kmmA10 HIS 488 HB3 0.25 0.00 0.10 -0.04 3.20 3.51 2kmmA10 HIS 488 HD2 0.01 0.03 -0.11 -0.04 6.97 6.87 2kmmA10 HIS 488 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 2kmmA10 HIS 489 H -0.12 0.17 -0.02 -0.55 8.41 7.90 2kmmA10 HIS 489 HA -0.08 0.15 0.37 -0.75 4.63 4.32 2kmmA10 HIS 489 HB2 -0.06 0.07 0.02 -0.04 3.26 3.24 2kmmA10 HIS 489 HB3 -0.14 -0.00 0.08 -0.04 3.20 3.09 2kmmA10 HIS 489 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.86 2kmmA10 HIS 489 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71