============================================================================= 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 5.141 7.354 6.626 -99.200 -91.000 PHE 24 1.000 -1.701 1.321 1.921 -99.200 -91.000 TYR 26 0.840 -8.154 -7.184 1.221 -99.200 -91.000 HIS 29 0.900 -11.460 2.892 5.277 -99.200 -91.000 HIS 35 0.900 -15.854 -1.729 -5.099 -99.200 -91.000 HIS 43 0.900 4.810 10.848 -5.256 -99.200 -91.000 TYR 50 0.840 6.687 -2.395 -5.460 -99.200 -91.000 HIS 68 0.900 -23.520 -1.837 -12.678 -99.200 -91.000 HIS 69 0.900 -25.802 -2.128 -22.471 -99.200 -91.000 HIS 70 0.900 -19.582 -2.502 -24.842 -99.200 -91.000 HIS 71 0.900 -22.912 -8.966 -21.556 -99.200 -91.000 HIS 72 0.900 -23.726 -7.695 -26.261 -99.200 -91.000 HIS 73 0.900 -20.272 -6.416 -32.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA9 MET 417 HA -0.01 -0.05 0.21 -0.75 4.52 3.92 2kmmA9 MET 417 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 2kmmA9 MET 417 HB3 -0.01 -0.05 0.00 -0.04 2.03 1.94 2kmmA9 MET 417 HG2 -0.01 -0.08 0.10 -0.04 2.63 2.60 2kmmA9 MET 417 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.50 2kmmA9 MET 417 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 2kmmA9 GLU 418 H -0.01 0.12 0.12 -0.55 8.60 8.28 2kmmA9 GLU 418 HA -0.01 0.16 0.94 -0.75 4.29 4.63 2kmmA9 GLU 418 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.01 2kmmA9 GLU 418 HB3 -0.01 0.03 -0.11 -0.04 1.99 1.85 2kmmA9 GLU 418 HG2 -0.01 0.02 -0.19 -0.04 2.34 2.12 2kmmA9 GLU 418 HG3 -0.01 -0.04 -0.26 -0.04 2.34 1.99 2kmmA9 VAL 419 H -0.01 0.79 0.24 -0.55 8.24 8.71 2kmmA9 VAL 419 HA -0.02 0.09 0.87 -0.75 4.13 4.31 2kmmA9 VAL 419 HB -0.02 -0.01 -0.25 -0.04 2.12 1.80 2kmmA9 VAL 419 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 2kmmA9 VAL 419 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2kmmA9 MET 420 H -0.04 0.10 0.17 -0.55 8.47 8.16 2kmmA9 MET 420 HA -0.12 0.20 0.81 -0.75 4.52 4.65 2kmmA9 MET 420 HB2 -0.08 0.00 0.05 -0.04 2.15 2.09 2kmmA9 MET 420 HB3 -0.10 -0.09 0.15 -0.04 2.03 1.96 2kmmA9 MET 420 HG2 -0.60 0.05 -0.20 -0.04 2.63 1.84 2kmmA9 MET 420 HG3 -0.23 0.04 0.02 -0.04 2.56 2.35 2kmmA9 MET 420 HE3 -0.04 -0.00 -0.05 -0.04 2.10 1.96 2kmmA9 VAL 421 H -0.22 0.57 0.37 -0.55 8.24 8.41 2kmmA9 VAL 421 HA -0.19 0.23 0.87 -0.75 4.13 4.29 2kmmA9 VAL 421 HB -0.20 -0.04 0.07 -0.04 2.12 1.91 2kmmA9 VAL 421 HG13 -0.08 0.01 -0.40 -0.04 0.97 0.46 2kmmA9 VAL 421 HG23 0.07 0.04 -0.12 -0.04 0.95 0.91 2kmmA9 PHE 422 H 0.06 0.23 0.26 -0.55 8.34 8.34 2kmmA9 PHE 422 HA 0.05 0.25 1.01 -0.75 4.62 5.18 2kmmA9 PHE 422 HB2 0.00 -0.07 0.08 -0.04 3.15 3.13 2kmmA9 PHE 422 HB3 0.03 0.08 0.03 -0.04 3.06 3.16 2kmmA9 PHE 422 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 2kmmA9 PHE 422 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2kmmA9 PHE 422 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 2kmmA9 THR 423 H 0.20 0.39 0.20 -0.55 8.28 8.53 2kmmA9 THR 423 HA 0.31 0.35 0.85 -0.75 4.39 5.15 2kmmA9 THR 423 HB 0.24 0.09 0.08 -0.04 4.32 4.70 2kmmA9 THR 423 HG23 0.12 0.05 -0.07 -0.04 1.22 1.28 2kmmA9 PRO 424 HA 0.06 0.12 0.40 -0.51 4.44 4.52 2kmmA9 PRO 424 HB2 0.05 0.05 0.04 -0.04 2.28 2.38 2kmmA9 PRO 424 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 2kmmA9 PRO 424 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 2kmmA9 PRO 424 HG3 0.09 0.03 0.13 -0.04 2.03 2.24 2kmmA9 PRO 424 HD2 0.17 0.07 0.28 -0.04 3.68 4.16 2kmmA9 PRO 424 HD3 0.18 0.31 0.31 -0.04 3.65 4.40 2kmmA9 LYS 425 H 0.09 0.04 -0.43 -0.55 8.42 7.57 2kmmA9 LYS 425 HA 0.05 0.17 0.57 -0.75 4.32 4.36 2kmmA9 LYS 425 HB2 0.06 -0.07 0.03 -0.04 1.87 1.84 2kmmA9 LYS 425 HB3 0.05 0.05 0.10 -0.04 1.79 1.96 2kmmA9 LYS 425 HG2 0.06 0.05 -0.01 -0.04 1.46 1.52 2kmmA9 LYS 425 HG3 0.07 -0.07 -0.02 -0.04 1.46 1.39 2kmmA9 LYS 425 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 2kmmA9 LYS 425 HD3 0.08 0.02 0.02 -0.04 1.68 1.75 2kmmA9 LYS 425 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.02 2kmmA9 LYS 425 HE3 0.23 0.03 0.00 -0.04 2.99 3.21 2kmmA9 GLY 426 H 0.09 0.37 -0.42 -0.55 8.43 7.93 2kmmA9 GLY 426 HA2 0.10 0.04 0.28 -0.51 4.01 3.92 2kmmA9 GLY 426 HA3 0.06 0.11 0.54 -0.51 4.01 4.22 2kmmA9 GLU 427 H 0.09 -0.12 -0.32 -0.55 8.60 7.70 2kmmA9 GLU 427 HA 0.07 0.16 0.56 -0.75 4.29 4.32 2kmmA9 GLU 427 HB2 0.05 -0.10 -0.02 -0.04 2.09 1.98 2kmmA9 GLU 427 HB3 0.03 0.07 0.04 -0.04 1.99 2.08 2kmmA9 GLU 427 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 2kmmA9 GLU 427 HG3 0.05 0.01 -0.19 -0.04 2.34 2.17 2kmmA9 ILE 428 H 0.03 0.16 0.16 -0.55 8.25 8.06 2kmmA9 ILE 428 HA -0.07 0.22 0.95 -0.75 4.18 4.53 2kmmA9 ILE 428 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 2kmmA9 ILE 428 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.47 2kmmA9 ILE 428 HG13 0.07 -0.01 -0.01 -0.04 1.21 1.22 2kmmA9 ILE 428 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.69 2kmmA9 ILE 428 HD13 0.20 0.04 -0.22 -0.04 0.88 0.87 2kmmA9 LYS 429 H -0.11 0.50 0.26 -0.55 8.42 8.52 2kmmA9 LYS 429 HA -0.02 0.15 0.88 -0.75 4.32 4.58 2kmmA9 LYS 429 HB2 0.12 -0.04 -0.05 -0.04 1.87 1.87 2kmmA9 LYS 429 HB3 0.03 0.06 -0.05 -0.04 1.79 1.78 2kmmA9 LYS 429 HG2 0.03 -0.13 -0.56 -0.04 1.46 0.77 2kmmA9 LYS 429 HG3 -0.00 -0.00 -0.20 -0.04 1.46 1.22 2kmmA9 LYS 429 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.60 2kmmA9 LYS 429 HD3 -0.02 0.22 -0.11 -0.04 1.68 1.73 2kmmA9 LYS 429 HE2 -0.04 -0.13 -0.14 -0.04 2.99 2.63 2kmmA9 LYS 429 HE3 -0.14 0.03 -0.14 -0.04 2.99 2.70 2kmmA9 ARG 430 H -0.02 0.20 0.15 -0.55 8.46 8.24 2kmmA9 ARG 430 HA -0.04 0.19 0.93 -0.75 4.34 4.67 2kmmA9 ARG 430 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.91 2kmmA9 ARG 430 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.67 2kmmA9 ARG 430 HG2 -0.05 0.02 -0.13 -0.04 1.67 1.46 2kmmA9 ARG 430 HG3 -0.04 -0.05 -0.30 -0.04 1.67 1.23 2kmmA9 ARG 430 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 2kmmA9 ARG 430 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 2kmmA9 LEU 431 H -0.01 0.50 0.24 -0.55 8.37 8.55 2kmmA9 LEU 431 HA 0.01 0.19 0.84 -0.75 4.35 4.64 2kmmA9 LEU 431 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.60 2kmmA9 LEU 431 HB3 0.04 0.02 0.02 -0.04 1.64 1.67 2kmmA9 LEU 431 HG 0.07 -0.10 -0.70 -0.04 1.64 0.86 2kmmA9 LEU 431 HD13 0.18 -0.02 -0.19 -0.04 0.93 0.86 2kmmA9 LEU 431 HD23 0.05 0.06 -0.07 -0.04 0.89 0.89 2kmmA9 PRO 432 HA -0.01 0.08 0.52 -0.51 4.44 4.53 2kmmA9 PRO 432 HB2 -0.00 0.14 0.05 -0.04 2.28 2.43 2kmmA9 PRO 432 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 2kmmA9 PRO 432 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 2kmmA9 PRO 432 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2kmmA9 PRO 432 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2kmmA9 PRO 432 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 2kmmA9 GLN 433 H -0.01 0.44 0.32 -0.55 8.47 8.68 2kmmA9 GLN 433 HA -0.02 -0.06 0.40 -0.75 4.36 3.94 2kmmA9 GLN 433 HB2 -0.01 0.20 0.16 -0.04 2.15 2.46 2kmmA9 GLN 433 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.08 2kmmA9 GLN 433 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 2kmmA9 GLN 433 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.24 2kmmA9 GLN 433 HE21 -0.03 0.03 0.03 -0.04 6.97 6.96 2kmmA9 GLN 433 HE22 -0.03 0.01 0.04 -0.04 7.69 7.67 2kmmA9 GLY 434 H -0.03 0.13 0.19 -0.55 8.43 8.18 2kmmA9 GLY 434 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 2kmmA9 GLY 434 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 2kmmA9 ALA 435 H -0.01 0.08 -0.15 -0.55 8.40 7.77 2kmmA9 ALA 435 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2kmmA9 ALA 435 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2kmmA9 THR 436 H 0.05 0.05 0.20 -0.55 8.28 8.03 2kmmA9 THR 436 HA 0.02 0.39 0.85 -0.75 4.39 4.90 2kmmA9 THR 436 HB 0.05 0.15 0.15 -0.04 4.32 4.62 2kmmA9 THR 436 HG23 0.01 0.06 -0.19 -0.04 1.22 1.06 2kmmA9 ALA 437 H 0.09 0.57 0.21 -0.55 8.40 8.73 2kmmA9 ALA 437 HA 0.12 0.02 0.34 -0.75 4.34 4.07 2kmmA9 ALA 437 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 2kmmA9 LEU 438 H 0.08 0.19 -0.23 -0.55 8.37 7.86 2kmmA9 LEU 438 HA -0.00 0.10 0.38 -0.75 4.35 4.07 2kmmA9 LEU 438 HB2 0.11 -0.03 0.03 -0.04 1.64 1.71 2kmmA9 LEU 438 HB3 0.18 0.06 -0.03 -0.04 1.64 1.80 2kmmA9 LEU 438 HG 0.06 -0.04 0.00 -0.04 1.64 1.62 2kmmA9 LEU 438 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2kmmA9 LEU 438 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2kmmA9 ASP 439 H 0.13 0.10 -0.26 -0.55 8.40 7.82 2kmmA9 ASP 439 HA 0.26 0.07 0.37 -0.75 4.63 4.57 2kmmA9 ASP 439 HB2 0.11 0.07 0.17 -0.04 2.71 3.02 2kmmA9 ASP 439 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 2kmmA9 PHE 440 H 0.22 0.36 -0.26 -0.55 8.34 8.11 2kmmA9 PHE 440 HA 0.01 0.04 0.31 -0.75 4.62 4.22 2kmmA9 PHE 440 HB2 0.01 0.00 -0.02 -0.04 3.15 3.10 2kmmA9 PHE 440 HB3 0.01 0.12 0.06 -0.04 3.06 3.21 2kmmA9 PHE 440 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 2kmmA9 PHE 440 HE2 -0.01 -0.04 -0.23 -0.04 7.38 7.05 2kmmA9 PHE 440 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2kmmA9 ALA 441 H 0.06 0.49 -0.22 -0.55 8.40 8.18 2kmmA9 ALA 441 HA -0.23 -0.04 0.33 -0.75 4.34 3.64 2kmmA9 ALA 441 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 2kmmA9 TYR 442 H -0.11 0.42 -0.27 -0.55 8.29 7.77 2kmmA9 TYR 442 HA -0.06 0.02 0.37 -0.75 4.56 4.14 2kmmA9 TYR 442 HB2 -0.04 0.11 0.14 -0.04 3.06 3.23 2kmmA9 TYR 442 HB3 -0.04 -0.01 0.01 -0.04 2.98 2.89 2kmmA9 TYR 442 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 2kmmA9 TYR 442 HE2 -0.02 -0.06 -0.06 -0.04 6.85 6.68 2kmmA9 SER 443 H -0.05 0.39 -0.27 -0.55 8.46 7.99 2kmmA9 SER 443 HA -0.07 -0.00 0.36 -0.75 4.49 4.02 2kmmA9 SER 443 HB2 -0.10 -0.07 0.02 -0.04 3.95 3.75 2kmmA9 SER 443 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 2kmmA9 LEU 444 H -0.37 0.35 -0.36 -0.55 8.37 7.45 2kmmA9 LEU 444 HA -0.43 -0.03 0.40 -0.75 4.35 3.53 2kmmA9 LEU 444 HB2 -0.22 0.06 0.12 -0.04 1.64 1.56 2kmmA9 LEU 444 HB3 -0.20 -0.10 0.00 -0.04 1.64 1.30 2kmmA9 LEU 444 HG -0.85 0.29 0.04 -0.04 1.64 1.07 2kmmA9 LEU 444 HD13 -0.24 -0.03 -0.04 -0.04 0.93 0.58 2kmmA9 LEU 444 HD23 -0.35 -0.02 -0.04 -0.04 0.89 0.43 2kmmA9 HIS 445 H -0.12 0.34 -0.15 -0.55 8.41 7.93 2kmmA9 HIS 445 HA -0.02 0.18 0.49 -0.75 4.63 4.53 2kmmA9 HIS 445 HB2 -0.04 -0.18 0.03 -0.04 3.26 3.04 2kmmA9 HIS 445 HB3 -0.01 -0.14 0.21 -0.04 3.20 3.22 2kmmA9 HIS 445 HD2 -0.04 -0.09 -0.19 -0.04 6.97 6.59 2kmmA9 HIS 445 HE1 -0.01 -0.05 0.06 -0.04 7.75 7.71 2kmmA9 SER 446 H 0.14 -0.07 0.12 -0.55 8.46 8.10 2kmmA9 SER 446 HA 0.10 0.26 0.75 -0.75 4.49 4.85 2kmmA9 SER 446 HB2 0.06 -0.11 0.10 -0.04 3.95 3.96 2kmmA9 SER 446 HB3 0.05 0.04 0.01 -0.04 3.93 4.00 2kmmA9 ASP 447 H 0.03 0.16 0.18 -0.55 8.40 8.23 2kmmA9 ASP 447 HA -0.09 0.15 0.42 -0.75 4.63 4.37 2kmmA9 ASP 447 HB2 0.04 0.05 0.13 -0.04 2.71 2.89 2kmmA9 ASP 447 HB3 0.04 -0.06 0.14 -0.04 2.70 2.78 2kmmA9 LEU 448 H 0.03 -0.00 -0.07 -0.55 8.37 7.78 2kmmA9 LEU 448 HA 0.10 0.13 0.35 -0.75 4.35 4.18 2kmmA9 LEU 448 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 2kmmA9 LEU 448 HB3 0.07 0.02 -0.06 -0.04 1.64 1.64 2kmmA9 LEU 448 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 2kmmA9 LEU 448 HD13 0.04 0.02 -0.14 -0.04 0.93 0.80 2kmmA9 LEU 448 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2kmmA9 GLY 449 H -0.02 -0.04 -0.44 -0.55 8.43 7.38 2kmmA9 GLY 449 HA2 -0.11 0.04 0.28 -0.51 4.01 3.71 2kmmA9 GLY 449 HA3 -0.22 0.12 0.01 -0.51 4.01 3.41 2kmmA9 ASP 450 H -0.16 0.44 -0.35 -0.55 8.40 7.79 2kmmA9 ASP 450 HA -0.18 0.02 0.43 -0.75 4.63 4.15 2kmmA9 ASP 450 HB2 -0.37 0.05 0.14 -0.04 2.71 2.49 2kmmA9 ASP 450 HB3 -0.25 -0.05 0.08 -0.04 2.70 2.43 2kmmA9 HIS 451 H -0.12 0.28 -0.71 -0.55 8.41 7.32 2kmmA9 HIS 451 HA -0.01 0.13 0.72 -0.75 4.63 4.72 2kmmA9 HIS 451 HB2 -0.01 0.09 0.16 -0.04 3.26 3.46 2kmmA9 HIS 451 HB3 -0.01 -0.20 0.21 -0.04 3.20 3.16 2kmmA9 HIS 451 HD2 -0.00 -0.08 -0.14 -0.04 6.97 6.71 2kmmA9 HIS 451 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2kmmA9 CYS 452 H -0.03 0.31 -0.55 -0.55 8.50 7.69 2kmmA9 CYS 452 HA 0.02 0.12 0.80 -0.75 4.58 4.77 2kmmA9 CYS 452 HB2 -0.05 0.08 0.15 -0.04 2.97 3.11 2kmmA9 CYS 452 HB3 -0.01 -0.04 0.05 -0.04 2.97 2.93 2kmmA9 ILE 453 H 0.02 0.56 0.43 -0.55 8.25 8.71 2kmmA9 ILE 453 HA 0.01 0.18 0.79 -0.75 4.18 4.40 2kmmA9 ILE 453 HB 0.01 0.00 0.13 -0.04 1.89 1.99 2kmmA9 ILE 453 HG12 0.01 0.06 0.05 -0.04 1.49 1.56 2kmmA9 ILE 453 HG13 0.01 0.04 -0.22 -0.04 1.21 1.00 2kmmA9 ILE 453 HG23 0.02 0.00 -0.05 -0.04 0.93 0.85 2kmmA9 ILE 453 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2kmmA9 GLY 454 H 0.01 0.25 0.14 -0.55 8.43 8.28 2kmmA9 GLY 454 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2kmmA9 GLY 454 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 2kmmA9 ALA 455 H -0.01 0.29 0.23 -0.55 8.40 8.37 2kmmA9 ALA 455 HA 0.01 0.15 0.99 -0.75 4.34 4.73 2kmmA9 ALA 455 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 2kmmA9 LYS 456 H -0.03 0.72 0.31 -0.55 8.42 8.87 2kmmA9 LYS 456 HA -0.10 0.17 0.90 -0.75 4.32 4.53 2kmmA9 LYS 456 HB2 -0.05 -0.04 -0.23 -0.04 1.87 1.51 2kmmA9 LYS 456 HB3 -0.08 -0.05 -0.00 -0.04 1.79 1.62 2kmmA9 LYS 456 HG2 -0.09 -0.06 -0.38 -0.04 1.46 0.89 2kmmA9 LYS 456 HG3 -0.06 0.02 -0.28 -0.04 1.46 1.10 2kmmA9 LYS 456 HD2 -0.04 -0.02 -0.17 -0.04 1.69 1.43 2kmmA9 LYS 456 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 2kmmA9 LYS 456 HE2 -0.02 -0.02 -0.23 -0.04 2.99 2.67 2kmmA9 LYS 456 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 2kmmA9 VAL 457 H -0.17 0.53 0.17 -0.55 8.24 8.22 2kmmA9 VAL 457 HA -0.11 0.36 1.08 -0.75 4.13 4.70 2kmmA9 VAL 457 HB -0.30 0.05 0.04 -0.04 2.12 1.86 2kmmA9 VAL 457 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 2kmmA9 VAL 457 HG23 -0.06 -0.03 -0.25 -0.04 0.95 0.57 2kmmA9 ASN 458 H -0.06 0.45 0.27 -0.55 8.53 8.65 2kmmA9 ASN 458 HA 0.09 -0.00 0.39 -0.75 4.76 4.49 2kmmA9 ASN 458 HB2 0.03 -0.06 -0.10 -0.04 2.88 2.71 2kmmA9 ASN 458 HB3 -0.00 0.20 0.18 -0.04 2.79 3.12 2kmmA9 ASN 458 HD21 0.06 -0.06 0.08 -0.04 7.03 7.07 2kmmA9 ASN 458 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 2kmmA9 HIS 459 H -0.20 0.10 -0.23 -0.55 8.41 7.53 2kmmA9 HIS 459 HA -0.03 -0.02 0.17 -0.75 4.63 4.00 2kmmA9 HIS 459 HB2 -0.02 0.19 -0.24 -0.04 3.26 3.15 2kmmA9 HIS 459 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 2kmmA9 HIS 459 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.91 2kmmA9 HIS 459 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2kmmA9 LYS 460 H -0.03 0.29 -1.09 -0.55 8.42 7.03 2kmmA9 LYS 460 HA -0.02 0.08 0.89 -0.75 4.32 4.52 2kmmA9 LYS 460 HB2 -0.01 0.08 -0.00 -0.04 1.87 1.89 2kmmA9 LYS 460 HB3 -0.08 0.04 0.05 -0.04 1.79 1.76 2kmmA9 LYS 460 HG2 -0.06 0.13 -0.04 -0.04 1.46 1.46 2kmmA9 LYS 460 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.45 2kmmA9 LYS 460 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2kmmA9 LYS 460 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2kmmA9 LYS 460 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 2kmmA9 LYS 460 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.90 2kmmA9 LEU 461 H -0.04 0.11 0.13 -0.55 8.37 8.02 2kmmA9 LEU 461 HA -0.08 0.05 0.52 -0.75 4.35 4.09 2kmmA9 LEU 461 HB2 -0.03 -0.00 0.11 -0.04 1.64 1.67 2kmmA9 LEU 461 HB3 -0.04 -0.02 0.14 -0.04 1.64 1.69 2kmmA9 LEU 461 HG -0.04 -0.01 -0.28 -0.04 1.64 1.27 2kmmA9 LEU 461 HD13 -0.04 -0.01 0.11 -0.04 0.93 0.95 2kmmA9 LEU 461 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2kmmA9 VAL 462 H -0.11 0.37 0.35 -0.55 8.24 8.30 2kmmA9 VAL 462 HA -0.15 0.15 0.77 -0.75 4.13 4.14 2kmmA9 VAL 462 HB -0.70 0.01 0.01 -0.04 2.12 1.39 2kmmA9 VAL 462 HG13 -0.73 0.02 -0.22 -0.04 0.97 0.01 2kmmA9 VAL 462 HG23 -0.32 -0.01 -0.06 -0.04 0.95 0.52 2kmmA9 PRO 463 HA 0.02 0.10 0.46 -0.51 4.44 4.51 2kmmA9 PRO 463 HB2 0.06 -0.12 0.03 -0.04 2.28 2.20 2kmmA9 PRO 463 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2kmmA9 PRO 463 HG2 0.16 -0.02 -0.05 -0.04 2.03 2.09 2kmmA9 PRO 463 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 2kmmA9 PRO 463 HD2 0.05 0.13 0.21 -0.04 3.68 4.03 2kmmA9 PRO 463 HD3 0.01 0.19 0.16 -0.04 3.65 3.96 2kmmA9 LEU 464 H 0.04 0.19 0.19 -0.55 8.37 8.24 2kmmA9 LEU 464 HA 0.06 0.10 0.43 -0.75 4.35 4.18 2kmmA9 LEU 464 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 2kmmA9 LEU 464 HB3 0.04 0.00 -0.01 -0.04 1.64 1.64 2kmmA9 LEU 464 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 2kmmA9 LEU 464 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2kmmA9 LEU 464 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 2kmmA9 SER 465 H 0.06 0.07 -0.15 -0.55 8.46 7.89 2kmmA9 SER 465 HA 0.04 0.08 0.42 -0.75 4.49 4.28 2kmmA9 SER 465 HB2 0.04 0.01 -0.03 -0.04 3.95 3.93 2kmmA9 SER 465 HB3 0.02 0.05 0.11 -0.04 3.93 4.08 2kmmA9 TYR 466 H 0.16 0.21 -1.21 -0.55 8.29 6.91 2kmmA9 TYR 466 HA 0.00 -0.02 0.37 -0.75 4.56 4.16 2kmmA9 TYR 466 HB2 -0.00 -0.06 0.03 -0.04 3.06 2.98 2kmmA9 TYR 466 HB3 -0.00 0.01 -0.02 -0.04 2.98 2.93 2kmmA9 TYR 466 HD2 -0.01 -0.10 -0.20 -0.04 7.15 6.80 2kmmA9 TYR 466 HE2 -0.02 -0.09 -0.06 -0.04 6.85 6.64 2kmmA9 VAL 467 H -0.62 0.07 0.16 -0.55 8.24 7.29 2kmmA9 VAL 467 HA -0.16 0.23 0.61 -0.75 4.13 4.06 2kmmA9 VAL 467 HB -0.35 -0.07 0.12 -0.04 2.12 1.78 2kmmA9 VAL 467 HG13 -0.13 0.04 -0.06 -0.04 0.97 0.79 2kmmA9 VAL 467 HG23 -0.12 0.01 0.03 -0.04 0.95 0.83 2kmmA9 LEU 468 H -0.07 0.38 0.08 -0.55 8.37 8.22 2kmmA9 LEU 468 HA 0.06 0.03 0.35 -0.75 4.35 4.04 2kmmA9 LEU 468 HB2 -0.02 -0.01 -0.13 -0.04 1.64 1.44 2kmmA9 LEU 468 HB3 -0.03 0.02 -0.14 -0.04 1.64 1.45 2kmmA9 LEU 468 HG 0.02 0.03 -0.35 -0.04 1.64 1.31 2kmmA9 LEU 468 HD13 0.04 0.03 -0.25 -0.04 0.93 0.70 2kmmA9 LEU 468 HD23 0.05 0.00 -0.26 -0.04 0.89 0.64 2kmmA9 ASN 469 H 0.04 0.14 0.08 -0.55 8.53 8.24 2kmmA9 ASN 469 HA -0.02 0.14 0.83 -0.75 4.76 4.95 2kmmA9 ASN 469 HB2 0.06 -0.05 0.04 -0.04 2.88 2.89 2kmmA9 ASN 469 HB3 0.03 0.06 0.02 -0.04 2.79 2.85 2kmmA9 ASN 469 HD21 0.08 -0.03 -0.05 -0.04 7.03 7.00 2kmmA9 ASN 469 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.62 2kmmA9 SER 470 H 0.00 0.12 0.13 -0.55 8.46 8.16 2kmmA9 SER 470 HA -0.01 0.33 0.52 -0.75 4.49 4.57 2kmmA9 SER 470 HB2 -0.00 -0.05 0.22 -0.04 3.95 4.08 2kmmA9 SER 470 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2kmmA9 GLY 471 H 0.08 0.44 0.25 -0.55 8.43 8.65 2kmmA9 GLY 471 HA2 0.29 -0.02 0.37 -0.51 4.01 4.14 2kmmA9 GLY 471 HA3 0.11 0.11 0.63 -0.51 4.01 4.35 2kmmA9 ASP 472 H 0.07 0.28 -0.81 -0.55 8.40 7.39 2kmmA9 ASP 472 HA 0.07 0.03 0.49 -0.75 4.63 4.47 2kmmA9 ASP 472 HB2 0.05 0.17 0.06 -0.04 2.71 2.94 2kmmA9 ASP 472 HB3 0.04 -0.07 -0.02 -0.04 2.70 2.60 2kmmA9 GLN 473 H 0.04 0.04 0.24 -0.55 8.47 8.25 2kmmA9 GLN 473 HA 0.09 0.09 0.86 -0.75 4.36 4.65 2kmmA9 GLN 473 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 2kmmA9 GLN 473 HB3 -0.03 -0.15 0.17 -0.04 2.02 1.97 2kmmA9 GLN 473 HG2 -0.03 -0.00 -0.33 -0.04 2.40 2.00 2kmmA9 GLN 473 HG3 0.09 0.21 -0.03 -0.04 2.39 2.61 2kmmA9 GLN 473 HE21 0.02 -0.00 -0.22 -0.04 6.97 6.72 2kmmA9 GLN 473 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.56 2kmmA9 VAL 474 H -0.21 0.34 0.28 -0.55 8.24 8.10 2kmmA9 VAL 474 HA -0.25 0.14 0.89 -0.75 4.13 4.16 2kmmA9 VAL 474 HB -1.92 0.01 0.05 -0.04 2.12 0.21 2kmmA9 VAL 474 HG13 -0.55 -0.01 -0.15 -0.04 0.97 0.21 2kmmA9 VAL 474 HG23 -0.35 0.01 -0.14 -0.04 0.95 0.42 2kmmA9 GLU 475 H -0.11 0.51 0.32 -0.55 8.60 8.77 2kmmA9 GLU 475 HA 0.15 0.12 0.88 -0.75 4.29 4.68 2kmmA9 GLU 475 HB2 -0.03 0.01 -0.14 -0.04 2.09 1.89 2kmmA9 GLU 475 HB3 -0.05 0.01 0.06 -0.04 1.99 1.97 2kmmA9 GLU 475 HG2 0.02 0.04 -0.27 -0.04 2.34 2.09 2kmmA9 GLU 475 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 2kmmA9 VAL 476 H 0.14 0.18 0.15 -0.55 8.24 8.16 2kmmA9 VAL 476 HA 0.06 0.16 1.01 -0.75 4.13 4.60 2kmmA9 VAL 476 HB 0.04 0.08 -0.01 -0.04 2.12 2.18 2kmmA9 VAL 476 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.96 2kmmA9 VAL 476 HG23 0.07 -0.01 0.04 -0.04 0.95 1.00 2kmmA9 LEU 477 H 0.02 0.41 0.14 -0.55 8.37 8.39 2kmmA9 LEU 477 HA 0.02 0.15 0.78 -0.75 4.35 4.54 2kmmA9 LEU 477 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.54 2kmmA9 LEU 477 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 2kmmA9 LEU 477 HG -0.00 -0.04 -0.30 -0.04 1.64 1.25 2kmmA9 LEU 477 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 2kmmA9 LEU 477 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.66 2kmmA9 SER 478 H 0.02 0.25 0.14 -0.55 8.46 8.32 2kmmA9 SER 478 HA 0.02 0.04 1.05 -0.75 4.49 4.85 2kmmA9 SER 478 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 2kmmA9 SER 478 HB3 0.04 -0.00 0.14 -0.04 3.93 4.07 2kmmA9 SER 479 H 0.01 0.17 0.12 -0.55 8.46 8.21 2kmmA9 SER 479 HA -0.00 0.17 0.65 -0.75 4.49 4.55 2kmmA9 SER 479 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 2kmmA9 SER 479 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 2kmmA9 LYS 480 H -0.01 0.02 -0.21 -0.55 8.42 7.67 2kmmA9 LYS 480 HA -0.11 0.01 0.33 -0.75 4.32 3.79 2kmmA9 LYS 480 HB2 -0.04 0.14 -0.10 -0.04 1.87 1.83 2kmmA9 LYS 480 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.65 2kmmA9 LYS 480 HG2 -0.02 -0.02 -0.25 -0.04 1.46 1.13 2kmmA9 LYS 480 HG3 -0.03 0.01 -0.10 -0.04 1.46 1.29 2kmmA9 LYS 480 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.46 2kmmA9 LYS 480 HD3 -0.14 0.02 0.03 -0.04 1.68 1.55 2kmmA9 LYS 480 HE2 0.04 0.05 0.00 -0.04 2.99 3.04 2kmmA9 LYS 480 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2kmmA9 SER 481 H -0.06 0.10 0.01 -0.55 8.46 7.96 2kmmA9 SER 481 HA -0.05 0.08 0.57 -0.75 4.49 4.33 2kmmA9 SER 481 HB2 -0.05 0.02 0.18 -0.04 3.95 4.06 2kmmA9 SER 481 HB3 -0.08 0.04 0.06 -0.04 3.93 3.91 2kmmA9 LEU 482 H -0.05 0.25 0.24 -0.55 8.37 8.27 2kmmA9 LEU 482 HA 0.02 0.17 0.64 -0.75 4.35 4.42 2kmmA9 LEU 482 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2kmmA9 LEU 482 HB3 0.07 -0.02 0.11 -0.04 1.64 1.76 2kmmA9 LEU 482 HG -0.03 0.20 -0.08 -0.04 1.64 1.69 2kmmA9 LEU 482 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2kmmA9 LEU 482 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 2kmmA9 GLU 483 H -0.12 -0.04 -0.17 -0.55 8.60 7.72 2kmmA9 GLU 483 HA -0.01 0.00 0.46 -0.75 4.29 3.99 2kmmA9 GLU 483 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 2kmmA9 GLU 483 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.01 2kmmA9 GLU 483 HG2 -0.11 -0.11 0.02 -0.04 2.34 2.09 2kmmA9 GLU 483 HG3 -0.11 0.07 -0.11 -0.04 2.34 2.14 2kmmA9 HIS 484 H 0.12 0.06 0.17 -0.55 8.41 8.21 2kmmA9 HIS 484 HA 0.06 0.19 0.66 -0.75 4.63 4.78 2kmmA9 HIS 484 HB2 0.06 -0.03 0.03 -0.04 3.26 3.28 2kmmA9 HIS 484 HB3 0.05 -0.04 0.17 -0.04 3.20 3.34 2kmmA9 HIS 484 HD2 0.02 -0.06 0.00 -0.04 6.97 6.88 2kmmA9 HIS 484 HE1 -0.00 -0.08 -0.02 -0.04 7.75 7.60 2kmmA9 HIS 485 H 0.16 0.11 0.09 -0.55 8.41 8.22 2kmmA9 HIS 485 HA 0.17 0.18 0.72 -0.75 4.63 4.94 2kmmA9 HIS 485 HB2 0.10 0.07 -0.10 -0.04 3.26 3.29 2kmmA9 HIS 485 HB3 0.09 -0.01 0.00 -0.04 3.20 3.24 2kmmA9 HIS 485 HD2 0.13 0.11 0.11 -0.04 6.97 7.27 2kmmA9 HIS 485 HE1 0.06 0.04 0.05 -0.04 7.75 7.86 2kmmA9 HIS 486 H -1.88 0.10 0.11 -0.55 8.41 6.19 2kmmA9 HIS 486 HA -0.62 -0.01 0.42 -0.75 4.63 3.67 2kmmA9 HIS 486 HB2 -0.06 -0.04 -0.02 -0.04 3.26 3.10 2kmmA9 HIS 486 HB3 -0.07 0.18 0.07 -0.04 3.20 3.33 2kmmA9 HIS 486 HD2 -0.12 -0.02 0.04 -0.04 6.97 6.82 2kmmA9 HIS 486 HE1 -0.06 -0.04 -0.06 -0.04 7.75 7.54 2kmmA9 HIS 487 H -0.69 0.06 0.06 -0.55 8.41 7.29 2kmmA9 HIS 487 HA -0.16 0.23 0.72 -0.75 4.63 4.66 2kmmA9 HIS 487 HB2 -0.03 0.01 0.10 -0.04 3.26 3.30 2kmmA9 HIS 487 HB3 -0.05 0.06 -0.29 -0.04 3.20 2.88 2kmmA9 HIS 487 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.76 2kmmA9 HIS 487 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2kmmA9 HIS 488 H -0.98 0.15 0.07 -0.55 8.41 7.11 2kmmA9 HIS 488 HA -0.17 0.14 0.63 -0.75 4.63 4.48 2kmmA9 HIS 488 HB2 -0.15 -0.03 0.06 -0.04 3.26 3.11 2kmmA9 HIS 488 HB3 -0.37 0.11 -0.14 -0.04 3.20 2.76 2kmmA9 HIS 488 HD2 -1.35 -0.02 -0.09 -0.04 6.97 5.46 2kmmA9 HIS 488 HE1 -0.11 0.03 -0.03 -0.04 7.75 7.60 2kmmA9 HIS 489 H 0.06 0.13 0.04 -0.55 8.41 8.10 2kmmA9 HIS 489 HA -0.02 0.06 0.19 -0.75 4.63 4.11 2kmmA9 HIS 489 HB2 0.09 -0.02 -0.09 -0.04 3.26 3.20 2kmmA9 HIS 489 HB3 -0.02 0.12 -0.08 -0.04 3.20 3.17 2kmmA9 HIS 489 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2kmmA9 HIS 489 HE1 0.01 0.00 0.01 -0.04 7.75 7.74