============================================================================= 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 5.276 7.252 6.548 -99.200 -91.000 PHE 24 1.000 -1.564 1.200 2.318 -99.200 -91.000 TYR 26 0.840 -8.958 -6.904 0.791 -99.200 -91.000 HIS 29 0.900 -10.687 3.491 3.227 -99.200 -91.000 HIS 35 0.900 -15.686 -2.328 -5.061 -99.200 -91.000 HIS 43 0.900 3.888 11.095 -5.424 -99.200 -91.000 TYR 50 0.840 6.794 -2.578 -5.561 -99.200 -91.000 HIS 68 0.900 -25.976 4.789 -1.506 -99.200 -91.000 HIS 69 0.900 -21.064 9.335 -1.359 -99.200 -91.000 HIS 70 0.900 -31.308 8.596 0.230 -99.200 -91.000 HIS 71 0.900 -27.453 5.861 6.461 -99.200 -91.000 HIS 72 0.900 -23.721 10.925 8.132 -99.200 -91.000 HIS 73 0.900 -28.852 13.868 4.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA12 MET 417 HA -0.01 -0.01 0.15 -0.75 4.52 3.90 2kmmA12 MET 417 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.18 2kmmA12 MET 417 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.05 2kmmA12 MET 417 HG2 -0.01 -0.04 0.13 -0.04 2.63 2.67 2kmmA12 MET 417 HG3 -0.01 0.01 0.06 -0.04 2.56 2.58 2kmmA12 MET 417 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 2kmmA12 GLU 418 H -0.01 0.20 0.11 -0.55 8.60 8.35 2kmmA12 GLU 418 HA -0.01 0.07 0.92 -0.75 4.29 4.51 2kmmA12 GLU 418 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 2kmmA12 GLU 418 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.93 2kmmA12 GLU 418 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.08 2kmmA12 GLU 418 HG3 -0.01 -0.01 -0.21 -0.04 2.34 2.07 2kmmA12 VAL 419 H -0.02 0.77 0.27 -0.55 8.24 8.72 2kmmA12 VAL 419 HA -0.02 0.11 0.91 -0.75 4.13 4.37 2kmmA12 VAL 419 HB -0.03 -0.01 -0.18 -0.04 2.12 1.86 2kmmA12 VAL 419 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2kmmA12 VAL 419 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2kmmA12 MET 420 H -0.04 0.12 0.17 -0.55 8.47 8.17 2kmmA12 MET 420 HA -0.11 0.24 0.85 -0.75 4.52 4.75 2kmmA12 MET 420 HB2 -0.08 0.00 0.02 -0.04 2.15 2.05 2kmmA12 MET 420 HB3 -0.10 -0.07 0.13 -0.04 2.03 1.96 2kmmA12 MET 420 HG2 -0.58 0.05 -0.21 -0.04 2.63 1.85 2kmmA12 MET 420 HG3 -0.23 0.03 -0.00 -0.04 2.56 2.32 2kmmA12 MET 420 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.06 2kmmA12 VAL 421 H -0.20 0.55 0.36 -0.55 8.24 8.40 2kmmA12 VAL 421 HA -0.18 0.19 0.88 -0.75 4.13 4.27 2kmmA12 VAL 421 HB -0.24 -0.04 0.05 -0.04 2.12 1.84 2kmmA12 VAL 421 HG13 -0.10 0.02 -0.38 -0.04 0.97 0.47 2kmmA12 VAL 421 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 2kmmA12 PHE 422 H 0.09 0.29 0.30 -0.55 8.34 8.47 2kmmA12 PHE 422 HA 0.07 0.35 0.98 -0.75 4.62 5.27 2kmmA12 PHE 422 HB2 0.01 -0.06 0.09 -0.04 3.15 3.15 2kmmA12 PHE 422 HB3 0.04 0.04 0.02 -0.04 3.06 3.12 2kmmA12 PHE 422 HD2 0.02 0.18 -0.14 -0.04 7.28 7.29 2kmmA12 PHE 422 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 2kmmA12 PHE 422 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.20 2kmmA12 THR 423 H 0.23 0.33 0.17 -0.55 8.28 8.46 2kmmA12 THR 423 HA 0.34 0.36 0.85 -0.75 4.39 5.18 2kmmA12 THR 423 HB 0.29 0.08 0.13 -0.04 4.32 4.77 2kmmA12 THR 423 HG23 0.19 0.06 -0.07 -0.04 1.22 1.37 2kmmA12 PRO 424 HA 0.08 0.11 0.37 -0.51 4.44 4.49 2kmmA12 PRO 424 HB2 0.08 0.02 0.04 -0.04 2.28 2.38 2kmmA12 PRO 424 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2kmmA12 PRO 424 HG2 0.10 0.04 0.14 -0.04 2.03 2.27 2kmmA12 PRO 424 HG3 0.10 0.05 0.17 -0.04 2.03 2.30 2kmmA12 PRO 424 HD2 0.16 0.06 0.25 -0.04 3.68 4.11 2kmmA12 PRO 424 HD3 0.25 0.32 0.35 -0.04 3.65 4.52 2kmmA12 LYS 425 H 0.10 0.08 -0.25 -0.55 8.42 7.79 2kmmA12 LYS 425 HA 0.06 0.16 0.52 -0.75 4.32 4.31 2kmmA12 LYS 425 HB2 0.07 -0.08 0.03 -0.04 1.87 1.85 2kmmA12 LYS 425 HB3 0.06 0.06 0.10 -0.04 1.79 1.96 2kmmA12 LYS 425 HG2 0.06 0.06 -0.01 -0.04 1.46 1.53 2kmmA12 LYS 425 HG3 0.08 -0.07 0.01 -0.04 1.46 1.44 2kmmA12 LYS 425 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2kmmA12 LYS 425 HD3 0.07 0.01 0.00 -0.04 1.68 1.72 2kmmA12 LYS 425 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 2kmmA12 LYS 425 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2kmmA12 GLY 426 H 0.12 0.40 -0.58 -0.55 8.43 7.82 2kmmA12 GLY 426 HA2 0.16 0.06 0.28 -0.51 4.01 4.00 2kmmA12 GLY 426 HA3 0.09 0.10 0.50 -0.51 4.01 4.20 2kmmA12 GLU 427 H 0.12 -0.13 -0.34 -0.55 8.60 7.70 2kmmA12 GLU 427 HA 0.08 0.12 0.43 -0.75 4.29 4.16 2kmmA12 GLU 427 HB2 0.05 0.01 -0.01 -0.04 2.09 2.11 2kmmA12 GLU 427 HB3 0.06 -0.07 -0.03 -0.04 1.99 1.91 2kmmA12 GLU 427 HG2 0.02 0.17 -0.12 -0.04 2.34 2.37 2kmmA12 GLU 427 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2kmmA12 ILE 428 H 0.04 0.12 0.16 -0.55 8.25 8.02 2kmmA12 ILE 428 HA -0.14 0.23 0.82 -0.75 4.18 4.33 2kmmA12 ILE 428 HB -0.01 -0.03 0.15 -0.04 1.89 1.95 2kmmA12 ILE 428 HG12 0.07 -0.04 0.09 -0.04 1.49 1.57 2kmmA12 ILE 428 HG13 0.06 -0.01 0.02 -0.04 1.21 1.24 2kmmA12 ILE 428 HG23 -0.12 0.00 -0.08 -0.04 0.93 0.69 2kmmA12 ILE 428 HD13 0.17 0.03 -0.22 -0.04 0.88 0.81 2kmmA12 LYS 429 H -0.12 0.51 0.28 -0.55 8.42 8.53 2kmmA12 LYS 429 HA -0.01 0.14 0.88 -0.75 4.32 4.57 2kmmA12 LYS 429 HB2 0.18 -0.03 -0.01 -0.04 1.87 1.97 2kmmA12 LYS 429 HB3 0.07 0.06 -0.07 -0.04 1.79 1.80 2kmmA12 LYS 429 HG2 0.05 -0.08 -0.62 -0.04 1.46 0.77 2kmmA12 LYS 429 HG3 0.04 -0.03 -0.19 -0.04 1.46 1.25 2kmmA12 LYS 429 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 2kmmA12 LYS 429 HD3 -0.01 0.22 -0.10 -0.04 1.68 1.75 2kmmA12 LYS 429 HE2 -0.03 -0.12 -0.15 -0.04 2.99 2.66 2kmmA12 LYS 429 HE3 -0.11 0.01 -0.11 -0.04 2.99 2.74 2kmmA12 ARG 430 H -0.01 0.18 0.13 -0.55 8.46 8.21 2kmmA12 ARG 430 HA -0.03 0.20 0.88 -0.75 4.34 4.63 2kmmA12 ARG 430 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 2kmmA12 ARG 430 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.67 2kmmA12 ARG 430 HG2 -0.04 0.02 -0.15 -0.04 1.67 1.46 2kmmA12 ARG 430 HG3 -0.04 -0.05 -0.25 -0.04 1.67 1.29 2kmmA12 ARG 430 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.12 2kmmA12 ARG 430 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 2kmmA12 LEU 431 H -0.01 0.50 0.26 -0.55 8.37 8.58 2kmmA12 LEU 431 HA 0.01 0.18 0.81 -0.75 4.35 4.60 2kmmA12 LEU 431 HB2 0.03 0.00 -0.04 -0.04 1.64 1.60 2kmmA12 LEU 431 HB3 0.03 0.04 -0.01 -0.04 1.64 1.65 2kmmA12 LEU 431 HG 0.07 0.05 -0.67 -0.04 1.64 1.05 2kmmA12 LEU 431 HD13 0.22 -0.02 -0.21 -0.04 0.93 0.88 2kmmA12 LEU 431 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2kmmA12 PRO 432 HA -0.01 0.07 0.52 -0.51 4.44 4.52 2kmmA12 PRO 432 HB2 -0.01 0.13 0.04 -0.04 2.28 2.40 2kmmA12 PRO 432 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2kmmA12 PRO 432 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 2kmmA12 PRO 432 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2kmmA12 PRO 432 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2kmmA12 PRO 432 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2kmmA12 GLN 433 H -0.01 0.25 0.26 -0.55 8.47 8.42 2kmmA12 GLN 433 HA -0.02 0.00 0.41 -0.75 4.36 4.00 2kmmA12 GLN 433 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 2kmmA12 GLN 433 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 2kmmA12 GLN 433 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 2kmmA12 GLN 433 HG3 -0.01 0.18 0.02 -0.04 2.39 2.54 2kmmA12 GLN 433 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.82 2kmmA12 GLN 433 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2kmmA12 GLY 434 H -0.03 0.15 0.19 -0.55 8.43 8.18 2kmmA12 GLY 434 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 2kmmA12 GLY 434 HA3 -0.03 0.09 0.50 -0.51 4.01 4.07 2kmmA12 ALA 435 H -0.02 0.07 -0.30 -0.55 8.40 7.60 2kmmA12 ALA 435 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2kmmA12 ALA 435 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 2kmmA12 THR 436 H 0.01 0.06 0.20 -0.55 8.28 8.00 2kmmA12 THR 436 HA -0.01 0.33 0.87 -0.75 4.39 4.82 2kmmA12 THR 436 HB 0.02 0.13 0.10 -0.04 4.32 4.53 2kmmA12 THR 436 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 2kmmA12 ALA 437 H 0.08 0.57 0.19 -0.55 8.40 8.69 2kmmA12 ALA 437 HA 0.14 0.01 0.33 -0.75 4.34 4.07 2kmmA12 ALA 437 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 2kmmA12 LEU 438 H 0.07 0.18 -0.35 -0.55 8.37 7.72 2kmmA12 LEU 438 HA 0.12 0.12 0.39 -0.75 4.35 4.23 2kmmA12 LEU 438 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 2kmmA12 LEU 438 HB3 -0.04 -0.00 -0.02 -0.04 1.64 1.54 2kmmA12 LEU 438 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 2kmmA12 LEU 438 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.68 2kmmA12 LEU 438 HD23 0.08 0.01 -0.00 -0.04 0.89 0.94 2kmmA12 ASP 439 H 0.04 0.13 -0.18 -0.55 8.40 7.85 2kmmA12 ASP 439 HA -0.02 0.07 0.38 -0.75 4.63 4.31 2kmmA12 ASP 439 HB2 0.05 0.04 0.15 -0.04 2.71 2.92 2kmmA12 ASP 439 HB3 0.03 0.05 -0.00 -0.04 2.70 2.75 2kmmA12 PHE 440 H 0.23 0.34 -0.31 -0.55 8.34 8.04 2kmmA12 PHE 440 HA 0.04 0.05 0.31 -0.75 4.62 4.26 2kmmA12 PHE 440 HB2 0.04 0.01 -0.03 -0.04 3.15 3.13 2kmmA12 PHE 440 HB3 0.06 0.11 0.05 -0.04 3.06 3.24 2kmmA12 PHE 440 HD2 0.03 0.01 -0.19 -0.04 7.28 7.09 2kmmA12 PHE 440 HE2 0.02 0.02 -0.18 -0.04 7.38 7.20 2kmmA12 PHE 440 HZ 0.04 -0.05 -0.14 -0.04 7.32 7.13 2kmmA12 ALA 441 H 0.23 0.51 -0.23 -0.55 8.40 8.36 2kmmA12 ALA 441 HA -0.01 -0.06 0.36 -0.75 4.34 3.88 2kmmA12 ALA 441 HB3 0.16 0.03 0.12 -0.04 1.41 1.67 2kmmA12 TYR 442 H 0.37 0.40 -0.24 -0.55 8.29 8.27 2kmmA12 TYR 442 HA -0.03 0.04 0.38 -0.75 4.56 4.19 2kmmA12 TYR 442 HB2 -0.02 0.06 0.13 -0.04 3.06 3.19 2kmmA12 TYR 442 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 2kmmA12 TYR 442 HD2 -0.01 0.06 0.01 -0.04 7.15 7.16 2kmmA12 TYR 442 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2kmmA12 SER 443 H 0.03 0.41 -0.33 -0.55 8.46 8.02 2kmmA12 SER 443 HA -0.04 -0.03 0.36 -0.75 4.49 4.03 2kmmA12 SER 443 HB2 -0.27 0.09 0.12 -0.04 3.95 3.85 2kmmA12 SER 443 HB3 -0.09 -0.08 0.01 -0.04 3.93 3.73 2kmmA12 LEU 444 H -0.26 0.38 -0.30 -0.55 8.37 7.64 2kmmA12 LEU 444 HA -0.30 -0.01 0.45 -0.75 4.35 3.73 2kmmA12 LEU 444 HB2 -0.00 -0.02 0.23 -0.04 1.64 1.81 2kmmA12 LEU 444 HB3 -0.09 -0.10 0.07 -0.04 1.64 1.48 2kmmA12 LEU 444 HG -0.79 0.29 0.06 -0.04 1.64 1.16 2kmmA12 LEU 444 HD13 -0.17 -0.03 -0.01 -0.04 0.93 0.68 2kmmA12 LEU 444 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 2kmmA12 HIS 445 H 0.11 0.12 0.06 -0.55 8.41 8.15 2kmmA12 HIS 445 HA -0.08 0.25 0.81 -0.75 4.63 4.86 2kmmA12 HIS 445 HB2 -0.09 -0.19 0.09 -0.04 3.26 3.04 2kmmA12 HIS 445 HB3 -0.06 -0.11 0.20 -0.04 3.20 3.19 2kmmA12 HIS 445 HD2 -0.02 0.01 0.00 -0.04 6.97 6.91 2kmmA12 HIS 445 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 2kmmA12 SER 446 H 0.03 -0.05 0.13 -0.55 8.46 8.03 2kmmA12 SER 446 HA -0.26 0.35 0.88 -0.75 4.49 4.70 2kmmA12 SER 446 HB2 -0.12 0.07 0.05 -0.04 3.95 3.91 2kmmA12 SER 446 HB3 -0.07 0.14 -0.05 -0.04 3.93 3.91 2kmmA12 ASP 447 H -0.08 0.17 0.19 -0.55 8.40 8.13 2kmmA12 ASP 447 HA -0.28 0.15 0.45 -0.75 4.63 4.20 2kmmA12 ASP 447 HB2 0.00 -0.04 0.16 -0.04 2.71 2.79 2kmmA12 ASP 447 HB3 0.11 0.06 0.01 -0.04 2.70 2.84 2kmmA12 LEU 448 H -0.04 0.02 -0.07 -0.55 8.37 7.73 2kmmA12 LEU 448 HA 0.04 0.08 0.36 -0.75 4.35 4.08 2kmmA12 LEU 448 HB2 -0.14 -0.02 0.11 -0.04 1.64 1.55 2kmmA12 LEU 448 HB3 -0.22 0.02 -0.02 -0.04 1.64 1.38 2kmmA12 LEU 448 HG -0.27 0.05 -0.02 -0.04 1.64 1.35 2kmmA12 LEU 448 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 2kmmA12 LEU 448 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 2kmmA12 GLY 449 H -0.10 -0.05 -0.46 -0.55 8.43 7.28 2kmmA12 GLY 449 HA2 -0.03 0.04 0.29 -0.51 4.01 3.81 2kmmA12 GLY 449 HA3 -0.13 0.24 -0.04 -0.51 4.01 3.57 2kmmA12 ASP 450 H -0.33 0.48 -0.32 -0.55 8.40 7.68 2kmmA12 ASP 450 HA -0.12 0.04 0.42 -0.75 4.63 4.21 2kmmA12 ASP 450 HB2 -0.45 0.04 0.09 -0.04 2.71 2.35 2kmmA12 ASP 450 HB3 -0.49 -0.00 0.14 -0.04 2.70 2.31 2kmmA12 HIS 451 H -0.21 0.49 -0.30 -0.55 8.41 7.84 2kmmA12 HIS 451 HA -0.00 0.06 0.44 -0.75 4.63 4.38 2kmmA12 HIS 451 HB2 -0.03 0.07 0.15 -0.04 3.26 3.42 2kmmA12 HIS 451 HB3 -0.01 -0.19 0.21 -0.04 3.20 3.17 2kmmA12 HIS 451 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.93 2kmmA12 HIS 451 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 2kmmA12 CYS 452 H 0.03 0.30 -1.31 -0.55 8.50 6.97 2kmmA12 CYS 452 HA 0.06 0.12 0.70 -0.75 4.58 4.71 2kmmA12 CYS 452 HB2 0.08 -0.06 0.11 -0.04 2.97 3.05 2kmmA12 CYS 452 HB3 0.06 0.03 0.14 -0.04 2.97 3.17 2kmmA12 ILE 453 H 0.05 0.34 0.34 -0.55 8.25 8.42 2kmmA12 ILE 453 HA 0.05 0.17 0.76 -0.75 4.18 4.40 2kmmA12 ILE 453 HB 0.03 -0.02 0.12 -0.04 1.89 1.97 2kmmA12 ILE 453 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 2kmmA12 ILE 453 HG13 0.03 0.01 -0.28 -0.04 1.21 0.92 2kmmA12 ILE 453 HG23 0.04 0.03 -0.04 -0.04 0.93 0.92 2kmmA12 ILE 453 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 2kmmA12 GLY 454 H 0.05 0.25 0.08 -0.55 8.43 8.26 2kmmA12 GLY 454 HA2 0.04 0.03 0.41 -0.51 4.01 3.97 2kmmA12 GLY 454 HA3 0.03 0.05 0.36 -0.51 4.01 3.94 2kmmA12 ALA 455 H 0.02 0.33 0.24 -0.55 8.40 8.44 2kmmA12 ALA 455 HA 0.04 0.04 0.87 -0.75 4.34 4.55 2kmmA12 ALA 455 HB3 0.06 0.03 -0.07 -0.04 1.41 1.39 2kmmA12 LYS 456 H 0.00 0.78 0.34 -0.55 8.42 8.99 2kmmA12 LYS 456 HA -0.06 0.18 0.96 -0.75 4.32 4.65 2kmmA12 LYS 456 HB2 -0.03 -0.03 -0.22 -0.04 1.87 1.55 2kmmA12 LYS 456 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.61 2kmmA12 LYS 456 HG2 -0.08 -0.11 -0.44 -0.04 1.46 0.80 2kmmA12 LYS 456 HG3 -0.04 0.06 -0.53 -0.04 1.46 0.90 2kmmA12 LYS 456 HD2 -0.05 -0.04 -0.18 -0.04 1.69 1.38 2kmmA12 LYS 456 HD3 -0.01 0.10 -0.36 -0.04 1.68 1.38 2kmmA12 LYS 456 HE2 -0.01 -0.01 -0.20 -0.04 2.99 2.72 2kmmA12 LYS 456 HE3 -0.01 -0.04 -0.17 -0.04 2.99 2.73 2kmmA12 VAL 457 H -0.12 0.62 0.22 -0.55 8.24 8.41 2kmmA12 VAL 457 HA -0.08 0.34 1.12 -0.75 4.13 4.76 2kmmA12 VAL 457 HB -0.21 0.04 0.07 -0.04 2.12 1.99 2kmmA12 VAL 457 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2kmmA12 VAL 457 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 2kmmA12 ASN 458 H -0.05 0.50 0.30 -0.55 8.53 8.73 2kmmA12 ASN 458 HA 0.07 0.03 0.39 -0.75 4.76 4.49 2kmmA12 ASN 458 HB2 -0.00 0.19 -0.11 -0.04 2.88 2.92 2kmmA12 ASN 458 HB3 0.04 0.03 0.23 -0.04 2.79 3.05 2kmmA12 ASN 458 HD21 0.03 0.05 -0.04 -0.04 7.03 7.02 2kmmA12 ASN 458 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 2kmmA12 HIS 459 H -0.20 0.09 -0.33 -0.55 8.41 7.43 2kmmA12 HIS 459 HA -0.01 -0.02 0.14 -0.75 4.63 3.99 2kmmA12 HIS 459 HB2 -0.01 0.22 -0.18 -0.04 3.26 3.25 2kmmA12 HIS 459 HB3 -0.01 -0.02 0.14 -0.04 3.20 3.26 2kmmA12 HIS 459 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.90 2kmmA12 HIS 459 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 2kmmA12 LYS 460 H -0.02 0.36 -0.96 -0.55 8.42 7.24 2kmmA12 LYS 460 HA -0.01 0.09 0.86 -0.75 4.32 4.51 2kmmA12 LYS 460 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.86 2kmmA12 LYS 460 HB3 -0.07 0.12 0.10 -0.04 1.79 1.89 2kmmA12 LYS 460 HG2 -0.08 0.17 -0.16 -0.04 1.46 1.35 2kmmA12 LYS 460 HG3 -0.03 -0.07 0.09 -0.04 1.46 1.41 2kmmA12 LYS 460 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2kmmA12 LYS 460 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2kmmA12 LYS 460 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 2kmmA12 LYS 460 HE3 -0.05 0.06 0.02 -0.04 2.99 2.98 2kmmA12 LEU 461 H -0.03 0.13 0.14 -0.55 8.37 8.06 2kmmA12 LEU 461 HA -0.05 0.04 0.52 -0.75 4.35 4.10 2kmmA12 LEU 461 HB2 -0.02 0.00 0.10 -0.04 1.64 1.69 2kmmA12 LEU 461 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.71 2kmmA12 LEU 461 HG -0.03 -0.00 -0.30 -0.04 1.64 1.26 2kmmA12 LEU 461 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.93 2kmmA12 LEU 461 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2kmmA12 VAL 462 H -0.08 0.39 0.40 -0.55 8.24 8.41 2kmmA12 VAL 462 HA -0.14 0.13 0.75 -0.75 4.13 4.12 2kmmA12 VAL 462 HB -0.57 0.00 0.02 -0.04 2.12 1.54 2kmmA12 VAL 462 HG13 -0.56 0.01 -0.24 -0.04 0.97 0.15 2kmmA12 VAL 462 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.63 2kmmA12 PRO 463 HA 0.03 0.09 0.47 -0.51 4.44 4.53 2kmmA12 PRO 463 HB2 0.07 -0.12 0.01 -0.04 2.28 2.20 2kmmA12 PRO 463 HB3 0.04 0.09 0.12 -0.04 2.02 2.22 2kmmA12 PRO 463 HG2 0.16 -0.01 -0.02 -0.04 2.03 2.12 2kmmA12 PRO 463 HG3 0.08 0.09 0.05 -0.04 2.03 2.20 2kmmA12 PRO 463 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 2kmmA12 PRO 463 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2kmmA12 LEU 464 H 0.05 0.19 0.18 -0.55 8.37 8.24 2kmmA12 LEU 464 HA 0.08 0.11 0.38 -0.75 4.35 4.17 2kmmA12 LEU 464 HB2 0.05 -0.01 0.12 -0.04 1.64 1.75 2kmmA12 LEU 464 HB3 0.06 0.00 -0.05 -0.04 1.64 1.61 2kmmA12 LEU 464 HG 0.05 -0.09 -0.06 -0.04 1.64 1.51 2kmmA12 LEU 464 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 2kmmA12 LEU 464 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 2kmmA12 SER 465 H 0.06 0.08 -0.17 -0.55 8.46 7.88 2kmmA12 SER 465 HA 0.03 0.06 0.42 -0.75 4.49 4.25 2kmmA12 SER 465 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.93 2kmmA12 SER 465 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2kmmA12 TYR 466 H 0.16 0.22 -1.19 -0.55 8.29 6.94 2kmmA12 TYR 466 HA 0.00 -0.02 0.38 -0.75 4.56 4.17 2kmmA12 TYR 466 HB2 0.00 -0.06 0.03 -0.04 3.06 2.99 2kmmA12 TYR 466 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.95 2kmmA12 TYR 466 HD2 -0.01 -0.09 -0.18 -0.04 7.15 6.83 2kmmA12 TYR 466 HE2 -0.01 -0.09 -0.02 -0.04 6.85 6.68 2kmmA12 VAL 467 H -0.72 0.07 0.15 -0.55 8.24 7.19 2kmmA12 VAL 467 HA -0.20 0.19 0.55 -0.75 4.13 3.92 2kmmA12 VAL 467 HB -0.43 -0.06 0.12 -0.04 2.12 1.70 2kmmA12 VAL 467 HG13 -0.15 0.03 -0.09 -0.04 0.97 0.71 2kmmA12 VAL 467 HG23 -0.15 0.01 0.03 -0.04 0.95 0.80 2kmmA12 LEU 468 H -0.10 0.42 0.16 -0.55 8.37 8.30 2kmmA12 LEU 468 HA 0.04 0.03 0.42 -0.75 4.35 4.08 2kmmA12 LEU 468 HB2 -0.04 0.00 -0.13 -0.04 1.64 1.44 2kmmA12 LEU 468 HB3 -0.06 0.02 -0.16 -0.04 1.64 1.39 2kmmA12 LEU 468 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 2kmmA12 LEU 468 HD13 -0.01 0.02 -0.37 -0.04 0.93 0.52 2kmmA12 LEU 468 HD23 0.03 0.00 -0.23 -0.04 0.89 0.65 2kmmA12 ASN 469 H 0.04 0.12 0.09 -0.55 8.53 8.23 2kmmA12 ASN 469 HA -0.01 0.15 0.82 -0.75 4.76 4.96 2kmmA12 ASN 469 HB2 0.07 -0.05 0.03 -0.04 2.88 2.89 2kmmA12 ASN 469 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 2kmmA12 ASN 469 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.02 2kmmA12 ASN 469 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.67 2kmmA12 SER 470 H 0.00 0.12 0.13 -0.55 8.46 8.17 2kmmA12 SER 470 HA -0.00 0.34 0.57 -0.75 4.49 4.64 2kmmA12 SER 470 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2kmmA12 SER 470 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 2kmmA12 GLY 471 H 0.09 0.47 0.29 -0.55 8.43 8.74 2kmmA12 GLY 471 HA2 0.29 -0.01 0.37 -0.51 4.01 4.15 2kmmA12 GLY 471 HA3 0.11 0.13 0.70 -0.51 4.01 4.43 2kmmA12 ASP 472 H 0.09 0.21 -0.56 -0.55 8.40 7.59 2kmmA12 ASP 472 HA 0.07 0.11 0.57 -0.75 4.63 4.63 2kmmA12 ASP 472 HB2 0.04 -0.09 0.08 -0.04 2.71 2.70 2kmmA12 ASP 472 HB3 0.06 0.03 -0.04 -0.04 2.70 2.70 2kmmA12 GLN 473 H 0.04 0.07 0.21 -0.55 8.47 8.24 2kmmA12 GLN 473 HA 0.12 0.17 0.99 -0.75 4.36 4.89 2kmmA12 GLN 473 HB2 0.05 0.06 0.01 -0.04 2.15 2.22 2kmmA12 GLN 473 HB3 -0.01 -0.17 0.16 -0.04 2.02 1.96 2kmmA12 GLN 473 HG2 0.00 0.02 -0.33 -0.04 2.40 2.06 2kmmA12 GLN 473 HG3 0.11 0.12 -0.12 -0.04 2.39 2.46 2kmmA12 GLN 473 HE21 0.08 0.14 -0.22 -0.04 6.97 6.93 2kmmA12 GLN 473 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.62 2kmmA12 VAL 474 H -0.13 0.50 0.29 -0.55 8.24 8.35 2kmmA12 VAL 474 HA -0.15 0.13 0.91 -0.75 4.13 4.26 2kmmA12 VAL 474 HB -1.42 0.03 0.06 -0.04 2.12 0.75 2kmmA12 VAL 474 HG13 -0.38 -0.01 -0.17 -0.04 0.97 0.36 2kmmA12 VAL 474 HG23 -0.35 0.00 -0.16 -0.04 0.95 0.40 2kmmA12 GLU 475 H -0.04 0.53 0.33 -0.55 8.60 8.87 2kmmA12 GLU 475 HA 0.14 0.12 0.92 -0.75 4.29 4.70 2kmmA12 GLU 475 HB2 -0.04 0.00 -0.12 -0.04 2.09 1.89 2kmmA12 GLU 475 HB3 -0.04 0.01 0.11 -0.04 1.99 2.03 2kmmA12 GLU 475 HG2 0.03 0.02 -0.28 -0.04 2.34 2.06 2kmmA12 GLU 475 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 2kmmA12 VAL 476 H 0.14 0.18 0.16 -0.55 8.24 8.16 2kmmA12 VAL 476 HA 0.10 0.15 1.03 -0.75 4.13 4.65 2kmmA12 VAL 476 HB 0.09 0.12 0.02 -0.04 2.12 2.31 2kmmA12 VAL 476 HG13 0.26 -0.00 -0.10 -0.04 0.97 1.08 2kmmA12 VAL 476 HG23 0.09 -0.02 0.06 -0.04 0.95 1.04 2kmmA12 LEU 477 H 0.05 0.42 0.17 -0.55 8.37 8.46 2kmmA12 LEU 477 HA 0.03 0.12 0.73 -0.75 4.35 4.48 2kmmA12 LEU 477 HB2 0.03 -0.06 -0.07 -0.04 1.64 1.50 2kmmA12 LEU 477 HB3 0.02 0.05 -0.05 -0.04 1.64 1.62 2kmmA12 LEU 477 HG 0.02 -0.06 -0.28 -0.04 1.64 1.28 2kmmA12 LEU 477 HD13 0.01 0.00 -0.18 -0.04 0.93 0.72 2kmmA12 LEU 477 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 2kmmA12 SER 478 H 0.02 0.23 0.20 -0.55 8.46 8.37 2kmmA12 SER 478 HA 0.04 0.23 0.93 -0.75 4.49 4.93 2kmmA12 SER 478 HB2 0.03 -0.15 0.11 -0.04 3.95 3.90 2kmmA12 SER 478 HB3 0.03 0.18 -0.16 -0.04 3.93 3.93 2kmmA12 SER 479 H 0.02 0.31 0.22 -0.55 8.46 8.46 2kmmA12 SER 479 HA 0.00 0.18 0.55 -0.75 4.49 4.47 2kmmA12 SER 479 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2kmmA12 SER 479 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 2kmmA12 LYS 480 H -0.00 0.03 -0.32 -0.55 8.42 7.57 2kmmA12 LYS 480 HA -0.01 -0.01 0.25 -0.75 4.32 3.80 2kmmA12 LYS 480 HB2 0.00 0.15 -0.28 -0.04 1.87 1.69 2kmmA12 LYS 480 HB3 0.01 0.00 0.12 -0.04 1.79 1.89 2kmmA12 LYS 480 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2kmmA12 LYS 480 HG3 0.00 -0.00 -0.18 -0.04 1.46 1.24 2kmmA12 LYS 480 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 2kmmA12 LYS 480 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2kmmA12 LYS 480 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2kmmA12 LYS 480 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kmmA12 SER 481 H -0.05 -0.03 -0.62 -0.55 8.46 7.21 2kmmA12 SER 481 HA -0.02 0.18 0.52 -0.75 4.49 4.41 2kmmA12 SER 481 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.76 2kmmA12 SER 481 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 2kmmA12 LEU 482 H -0.06 -0.04 -0.58 -0.55 8.37 7.14 2kmmA12 LEU 482 HA -0.06 0.18 0.64 -0.75 4.35 4.35 2kmmA12 LEU 482 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 2kmmA12 LEU 482 HB3 -0.18 0.00 -0.01 -0.04 1.64 1.42 2kmmA12 LEU 482 HG -0.02 0.05 -0.00 -0.04 1.64 1.63 2kmmA12 LEU 482 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2kmmA12 LEU 482 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.67 2kmmA12 GLU 483 H 0.02 0.38 -0.13 -0.55 8.60 8.31 2kmmA12 GLU 483 HA 0.12 0.07 0.56 -0.75 4.29 4.29 2kmmA12 GLU 483 HB2 0.09 -0.04 -0.03 -0.04 2.09 2.07 2kmmA12 GLU 483 HB3 0.06 0.07 0.01 -0.04 1.99 2.09 2kmmA12 GLU 483 HG2 0.02 0.14 0.08 -0.04 2.34 2.55 2kmmA12 GLU 483 HG3 0.05 -0.04 0.18 -0.04 2.34 2.48 2kmmA12 HIS 484 H 0.10 0.25 0.10 -0.55 8.41 8.32 2kmmA12 HIS 484 HA 0.04 -0.02 0.48 -0.75 4.63 4.37 2kmmA12 HIS 484 HB2 -0.04 0.21 -0.09 -0.04 3.26 3.31 2kmmA12 HIS 484 HB3 -0.12 0.02 -0.11 -0.04 3.20 2.94 2kmmA12 HIS 484 HD2 -0.08 0.05 -0.13 -0.04 6.97 6.76 2kmmA12 HIS 484 HE1 0.02 0.04 0.03 -0.04 7.75 7.80 2kmmA12 HIS 485 H -0.28 0.08 0.14 -0.55 8.41 7.81 2kmmA12 HIS 485 HA -0.15 0.19 0.56 -0.75 4.63 4.48 2kmmA12 HIS 485 HB2 -0.06 -0.02 -0.06 -0.04 3.26 3.09 2kmmA12 HIS 485 HB3 -0.03 0.04 0.14 -0.04 3.20 3.30 2kmmA12 HIS 485 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 2kmmA12 HIS 485 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2kmmA12 HIS 486 H -0.62 0.01 0.14 -0.55 8.41 7.39 2kmmA12 HIS 486 HA -0.15 0.11 0.43 -0.75 4.63 4.27 2kmmA12 HIS 486 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 2kmmA12 HIS 486 HB3 -0.05 -0.03 0.11 -0.04 3.20 3.18 2kmmA12 HIS 486 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 2kmmA12 HIS 486 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2kmmA12 HIS 487 H 0.00 0.01 -0.15 -0.55 8.41 7.73 2kmmA12 HIS 487 HA -0.02 0.07 0.52 -0.75 4.63 4.44 2kmmA12 HIS 487 HB2 0.15 -0.00 0.06 -0.04 3.26 3.42 2kmmA12 HIS 487 HB3 0.08 0.02 0.01 -0.04 3.20 3.27 2kmmA12 HIS 487 HD2 0.07 0.01 0.01 -0.04 6.97 7.02 2kmmA12 HIS 487 HE1 0.07 0.03 -0.04 -0.04 7.75 7.76 2kmmA12 HIS 488 H -0.65 0.15 0.16 -0.55 8.41 7.52 2kmmA12 HIS 488 HA -0.15 0.01 0.33 -0.75 4.63 4.06 2kmmA12 HIS 488 HB2 0.00 -0.06 -0.07 -0.04 3.26 3.09 2kmmA12 HIS 488 HB3 0.10 0.18 -0.11 -0.04 3.20 3.33 2kmmA12 HIS 488 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 2kmmA12 HIS 488 HE1 0.04 0.01 0.05 -0.04 7.75 7.80 2kmmA12 HIS 489 H -0.39 0.10 -1.18 -0.55 8.41 6.40 2kmmA12 HIS 489 HA -0.10 0.13 0.13 -0.75 4.63 4.03 2kmmA12 HIS 489 HB2 -0.23 0.17 -0.15 -0.04 3.26 3.01 2kmmA12 HIS 489 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 2kmmA12 HIS 489 HD2 -0.14 -0.01 0.01 -0.04 6.97 6.78 2kmmA12 HIS 489 HE1 -0.15 -0.03 -0.02 -0.04 7.75 7.50