============================================================================= 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 5.261 7.207 6.786 -99.200 -91.000 PHE 24 1.000 -1.907 1.312 2.043 -99.200 -91.000 TYR 26 0.840 -8.436 -7.337 1.114 -99.200 -91.000 HIS 29 0.900 -11.905 2.721 4.682 -99.200 -91.000 HIS 35 0.900 -15.829 -1.615 -5.724 -99.200 -91.000 HIS 43 0.900 4.069 11.045 -5.703 -99.200 -91.000 TYR 50 0.840 6.833 -2.519 -5.689 -99.200 -91.000 HIS 68 0.900 -25.292 3.312 -8.995 -99.200 -91.000 HIS 69 0.900 -29.262 2.251 -9.635 -99.200 -91.000 HIS 70 0.900 -27.725 -3.169 -14.516 -99.200 -91.000 HIS 71 0.900 -28.699 4.016 -17.838 -99.200 -91.000 HIS 72 0.900 -35.452 0.093 -17.876 -99.200 -91.000 HIS 73 0.900 -31.747 -1.801 -23.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA18 MET 417 HA -0.01 -0.02 0.19 -0.75 4.52 3.92 2kmmA18 MET 417 HB2 -0.01 0.00 0.06 -0.04 2.15 2.17 2kmmA18 MET 417 HB3 -0.01 -0.03 -0.01 -0.04 2.03 1.95 2kmmA18 MET 417 HG2 -0.01 -0.08 -0.02 -0.04 2.63 2.48 2kmmA18 MET 417 HG3 -0.01 0.01 0.09 -0.04 2.56 2.60 2kmmA18 MET 417 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2kmmA18 GLU 418 H -0.01 0.22 0.10 -0.55 8.60 8.36 2kmmA18 GLU 418 HA -0.02 0.03 0.70 -0.75 4.29 4.24 2kmmA18 GLU 418 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 2kmmA18 GLU 418 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 2kmmA18 GLU 418 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 2kmmA18 GLU 418 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2kmmA18 VAL 419 H -0.02 0.58 0.22 -0.55 8.24 8.48 2kmmA18 VAL 419 HA -0.02 0.11 0.88 -0.75 4.13 4.34 2kmmA18 VAL 419 HB -0.03 -0.00 -0.21 -0.04 2.12 1.84 2kmmA18 VAL 419 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 2kmmA18 VAL 419 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2kmmA18 MET 420 H -0.04 0.12 0.15 -0.55 8.47 8.16 2kmmA18 MET 420 HA -0.12 0.21 0.93 -0.75 4.52 4.78 2kmmA18 MET 420 HB2 -0.08 -0.00 0.01 -0.04 2.15 2.04 2kmmA18 MET 420 HB3 -0.09 -0.08 0.13 -0.04 2.03 1.95 2kmmA18 MET 420 HG2 -0.62 0.03 -0.20 -0.04 2.63 1.79 2kmmA18 MET 420 HG3 -0.26 0.10 0.06 -0.04 2.56 2.42 2kmmA18 MET 420 HE3 0.10 -0.01 -0.04 -0.04 2.10 2.10 2kmmA18 VAL 421 H -0.22 0.61 0.35 -0.55 8.24 8.43 2kmmA18 VAL 421 HA -0.14 0.24 0.84 -0.75 4.13 4.31 2kmmA18 VAL 421 HB -0.20 -0.03 0.04 -0.04 2.12 1.89 2kmmA18 VAL 421 HG13 -0.09 0.03 -0.37 -0.04 0.97 0.50 2kmmA18 VAL 421 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 2kmmA18 PHE 422 H 0.09 0.25 0.23 -0.55 8.34 8.35 2kmmA18 PHE 422 HA 0.04 0.25 1.01 -0.75 4.62 5.17 2kmmA18 PHE 422 HB2 -0.01 -0.07 0.06 -0.04 3.15 3.09 2kmmA18 PHE 422 HB3 0.02 0.08 0.02 -0.04 3.06 3.13 2kmmA18 PHE 422 HD2 0.00 0.08 -0.15 -0.04 7.28 7.17 2kmmA18 PHE 422 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 2kmmA18 PHE 422 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2kmmA18 THR 423 H 0.19 0.38 0.22 -0.55 8.28 8.52 2kmmA18 THR 423 HA 0.22 0.34 0.86 -0.75 4.39 5.06 2kmmA18 THR 423 HB 0.29 0.09 0.10 -0.04 4.32 4.76 2kmmA18 THR 423 HG23 0.13 0.04 -0.03 -0.04 1.22 1.33 2kmmA18 PRO 424 HA 0.06 0.12 0.41 -0.51 4.44 4.52 2kmmA18 PRO 424 HB2 0.06 0.05 0.04 -0.04 2.28 2.39 2kmmA18 PRO 424 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2kmmA18 PRO 424 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 2kmmA18 PRO 424 HG3 0.09 0.05 0.12 -0.04 2.03 2.25 2kmmA18 PRO 424 HD2 0.17 0.07 0.29 -0.04 3.68 4.17 2kmmA18 PRO 424 HD3 0.14 0.30 0.30 -0.04 3.65 4.35 2kmmA18 LYS 425 H 0.09 0.03 -0.45 -0.55 8.42 7.54 2kmmA18 LYS 425 HA 0.05 0.17 0.56 -0.75 4.32 4.35 2kmmA18 LYS 425 HB2 0.06 -0.08 0.02 -0.04 1.87 1.83 2kmmA18 LYS 425 HB3 0.05 0.05 0.10 -0.04 1.79 1.94 2kmmA18 LYS 425 HG2 0.05 0.06 -0.01 -0.04 1.46 1.51 2kmmA18 LYS 425 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.40 2kmmA18 LYS 425 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 2kmmA18 LYS 425 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 2kmmA18 LYS 425 HE2 0.07 -0.02 -0.01 -0.04 2.99 3.00 2kmmA18 LYS 425 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 2kmmA18 GLY 426 H 0.09 0.35 -0.39 -0.55 8.43 7.94 2kmmA18 GLY 426 HA2 0.10 0.05 0.28 -0.51 4.01 3.92 2kmmA18 GLY 426 HA3 0.06 0.12 0.53 -0.51 4.01 4.21 2kmmA18 GLU 427 H 0.09 -0.12 -0.31 -0.55 8.60 7.71 2kmmA18 GLU 427 HA 0.06 0.15 0.57 -0.75 4.29 4.31 2kmmA18 GLU 427 HB2 0.04 0.03 -0.03 -0.04 2.09 2.09 2kmmA18 GLU 427 HB3 0.05 -0.08 -0.05 -0.04 1.99 1.87 2kmmA18 GLU 427 HG2 0.01 0.15 -0.09 -0.04 2.34 2.38 2kmmA18 GLU 427 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 2kmmA18 ILE 428 H 0.03 0.15 0.16 -0.55 8.25 8.05 2kmmA18 ILE 428 HA -0.11 0.20 0.92 -0.75 4.18 4.43 2kmmA18 ILE 428 HB -0.01 -0.03 0.13 -0.04 1.89 1.94 2kmmA18 ILE 428 HG12 0.07 -0.02 0.00 -0.04 1.49 1.50 2kmmA18 ILE 428 HG13 0.07 -0.01 -0.01 -0.04 1.21 1.23 2kmmA18 ILE 428 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 2kmmA18 ILE 428 HD13 0.19 0.03 -0.24 -0.04 0.88 0.82 2kmmA18 LYS 429 H -0.16 0.50 0.30 -0.55 8.42 8.51 2kmmA18 LYS 429 HA -0.03 0.15 0.87 -0.75 4.32 4.57 2kmmA18 LYS 429 HB2 0.12 -0.02 -0.05 -0.04 1.87 1.88 2kmmA18 LYS 429 HB3 0.06 0.04 -0.06 -0.04 1.79 1.78 2kmmA18 LYS 429 HG2 0.02 -0.09 -0.70 -0.04 1.46 0.64 2kmmA18 LYS 429 HG3 0.06 -0.03 -0.19 -0.04 1.46 1.26 2kmmA18 LYS 429 HD2 -0.06 0.02 -0.07 -0.04 1.69 1.54 2kmmA18 LYS 429 HD3 -0.03 0.08 0.03 -0.04 1.68 1.72 2kmmA18 LYS 429 HE2 -0.04 -0.07 -0.13 -0.04 2.99 2.72 2kmmA18 LYS 429 HE3 -0.11 -0.04 -0.12 -0.04 2.99 2.68 2kmmA18 ARG 430 H -0.02 0.22 0.15 -0.55 8.46 8.26 2kmmA18 ARG 430 HA -0.05 0.21 0.99 -0.75 4.34 4.74 2kmmA18 ARG 430 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.87 2kmmA18 ARG 430 HB3 -0.03 0.02 -0.09 -0.04 1.80 1.67 2kmmA18 ARG 430 HG2 -0.06 0.03 -0.13 -0.04 1.67 1.47 2kmmA18 ARG 430 HG3 -0.06 -0.07 -0.43 -0.04 1.67 1.07 2kmmA18 ARG 430 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.07 2kmmA18 ARG 430 HD3 -0.03 0.00 -0.10 -0.04 3.22 3.06 2kmmA18 LEU 431 H -0.02 0.61 0.28 -0.55 8.37 8.69 2kmmA18 LEU 431 HA 0.01 0.19 0.88 -0.75 4.35 4.68 2kmmA18 LEU 431 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 2kmmA18 LEU 431 HB3 0.02 -0.01 0.02 -0.04 1.64 1.64 2kmmA18 LEU 431 HG 0.06 -0.09 -0.51 -0.04 1.64 1.06 2kmmA18 LEU 431 HD13 0.16 -0.02 -0.19 -0.04 0.93 0.83 2kmmA18 LEU 431 HD23 0.06 0.07 -0.17 -0.04 0.89 0.81 2kmmA18 PRO 432 HA -0.01 0.03 0.45 -0.51 4.44 4.40 2kmmA18 PRO 432 HB2 -0.01 0.13 0.00 -0.04 2.28 2.36 2kmmA18 PRO 432 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2kmmA18 PRO 432 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 2kmmA18 PRO 432 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2kmmA18 PRO 432 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2kmmA18 PRO 432 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2kmmA18 GLN 433 H -0.02 0.10 0.15 -0.55 8.47 8.16 2kmmA18 GLN 433 HA -0.02 0.02 0.45 -0.75 4.36 4.05 2kmmA18 GLN 433 HB2 -0.02 0.32 0.22 -0.04 2.15 2.63 2kmmA18 GLN 433 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 2kmmA18 GLN 433 HG2 -0.02 -0.01 -0.13 -0.04 2.40 2.20 2kmmA18 GLN 433 HG3 -0.02 -0.00 0.11 -0.04 2.39 2.43 2kmmA18 GLN 433 HE21 -0.02 0.02 0.04 -0.04 6.97 6.97 2kmmA18 GLN 433 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 2kmmA18 GLY 434 H -0.03 0.15 0.22 -0.55 8.43 8.22 2kmmA18 GLY 434 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 2kmmA18 GLY 434 HA3 -0.03 0.09 0.55 -0.51 4.01 4.11 2kmmA18 ALA 435 H -0.03 0.14 -0.15 -0.55 8.40 7.82 2kmmA18 ALA 435 HA -0.02 0.00 0.43 -0.75 4.34 4.00 2kmmA18 ALA 435 HB3 -0.00 0.00 -0.00 -0.04 1.41 1.37 2kmmA18 THR 436 H -0.00 0.05 0.21 -0.55 8.28 7.98 2kmmA18 THR 436 HA -0.00 0.33 0.87 -0.75 4.39 4.83 2kmmA18 THR 436 HB 0.02 0.23 0.16 -0.04 4.32 4.69 2kmmA18 THR 436 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.99 2kmmA18 ALA 437 H 0.07 0.56 0.21 -0.55 8.40 8.70 2kmmA18 ALA 437 HA 0.13 0.02 0.34 -0.75 4.34 4.07 2kmmA18 ALA 437 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 2kmmA18 LEU 438 H 0.05 0.20 -0.35 -0.55 8.37 7.72 2kmmA18 LEU 438 HA 0.09 0.11 0.39 -0.75 4.35 4.19 2kmmA18 LEU 438 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 2kmmA18 LEU 438 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.49 2kmmA18 LEU 438 HG -0.09 0.02 -0.04 -0.04 1.64 1.49 2kmmA18 LEU 438 HD13 -0.25 0.01 -0.10 -0.04 0.93 0.55 2kmmA18 LEU 438 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2kmmA18 ASP 439 H 0.01 0.15 -0.17 -0.55 8.40 7.84 2kmmA18 ASP 439 HA -0.09 0.08 0.41 -0.75 4.63 4.27 2kmmA18 ASP 439 HB2 0.03 0.05 0.18 -0.04 2.71 2.92 2kmmA18 ASP 439 HB3 0.02 0.05 -0.01 -0.04 2.70 2.71 2kmmA18 PHE 440 H 0.20 0.34 -0.28 -0.55 8.34 8.05 2kmmA18 PHE 440 HA 0.01 0.04 0.31 -0.75 4.62 4.23 2kmmA18 PHE 440 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 2kmmA18 PHE 440 HB3 0.03 0.12 0.07 -0.04 3.06 3.25 2kmmA18 PHE 440 HD2 0.01 0.02 -0.20 -0.04 7.28 7.07 2kmmA18 PHE 440 HE2 0.00 -0.04 -0.22 -0.04 7.38 7.08 2kmmA18 PHE 440 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.22 2kmmA18 ALA 441 H 0.21 0.52 -0.22 -0.55 8.40 8.37 2kmmA18 ALA 441 HA -0.09 -0.05 0.38 -0.75 4.34 3.83 2kmmA18 ALA 441 HB3 0.17 0.01 0.12 -0.04 1.41 1.67 2kmmA18 TYR 442 H 0.31 0.35 -0.32 -0.55 8.29 8.08 2kmmA18 TYR 442 HA -0.04 0.13 0.46 -0.75 4.56 4.35 2kmmA18 TYR 442 HB2 -0.02 0.08 0.17 -0.04 3.06 3.25 2kmmA18 TYR 442 HB3 -0.03 -0.04 -0.05 -0.04 2.98 2.81 2kmmA18 TYR 442 HD2 -0.00 0.01 -0.00 -0.04 7.15 7.12 2kmmA18 TYR 442 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 2kmmA18 SER 443 H -0.01 0.43 -0.24 -0.55 8.46 8.09 2kmmA18 SER 443 HA -0.06 -0.02 0.34 -0.75 4.49 4.00 2kmmA18 SER 443 HB2 -0.10 -0.07 0.03 -0.04 3.95 3.77 2kmmA18 SER 443 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2kmmA18 LEU 444 H -0.33 0.33 -0.36 -0.55 8.37 7.46 2kmmA18 LEU 444 HA -0.42 0.00 0.46 -0.75 4.35 3.64 2kmmA18 LEU 444 HB2 -0.26 0.00 0.21 -0.04 1.64 1.56 2kmmA18 LEU 444 HB3 -0.31 -0.09 0.03 -0.04 1.64 1.23 2kmmA18 LEU 444 HG -0.86 0.29 0.06 -0.04 1.64 1.09 2kmmA18 LEU 444 HD13 -0.32 -0.03 -0.03 -0.04 0.93 0.51 2kmmA18 LEU 444 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.44 2kmmA18 HIS 445 H -0.16 0.34 0.13 -0.55 8.41 8.18 2kmmA18 HIS 445 HA -0.08 0.24 0.72 -0.75 4.63 4.75 2kmmA18 HIS 445 HB2 -0.07 -0.10 -0.00 -0.04 3.26 3.05 2kmmA18 HIS 445 HB3 -0.06 -0.22 0.17 -0.04 3.20 3.05 2kmmA18 HIS 445 HD2 -0.05 -0.04 -0.11 -0.04 6.97 6.73 2kmmA18 HIS 445 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 2kmmA18 SER 446 H 0.04 0.07 0.17 -0.55 8.46 8.20 2kmmA18 SER 446 HA -0.28 0.29 0.81 -0.75 4.49 4.55 2kmmA18 SER 446 HB2 -0.05 -0.11 0.18 -0.04 3.95 3.93 2kmmA18 SER 446 HB3 -0.13 0.06 0.04 -0.04 3.93 3.85 2kmmA18 ASP 447 H -0.02 0.12 0.16 -0.55 8.40 8.12 2kmmA18 ASP 447 HA 0.09 0.14 0.42 -0.75 4.63 4.52 2kmmA18 ASP 447 HB2 0.00 0.09 0.01 -0.04 2.71 2.77 2kmmA18 ASP 447 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 2kmmA18 LEU 448 H 0.01 0.03 -0.17 -0.55 8.37 7.69 2kmmA18 LEU 448 HA 0.01 0.11 0.33 -0.75 4.35 4.04 2kmmA18 LEU 448 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 2kmmA18 LEU 448 HB3 0.08 0.04 -0.09 -0.04 1.64 1.63 2kmmA18 LEU 448 HG 0.03 0.03 -0.05 -0.04 1.64 1.61 2kmmA18 LEU 448 HD13 0.04 0.01 -0.17 -0.04 0.93 0.78 2kmmA18 LEU 448 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2kmmA18 GLY 449 H 0.01 0.01 -0.58 -0.55 8.43 7.32 2kmmA18 GLY 449 HA2 0.05 0.01 0.32 -0.51 4.01 3.89 2kmmA18 GLY 449 HA3 -0.04 0.21 0.10 -0.51 4.01 3.77 2kmmA18 ASP 450 H -0.03 0.50 -0.32 -0.55 8.40 8.00 2kmmA18 ASP 450 HA -0.00 0.02 0.41 -0.75 4.63 4.31 2kmmA18 ASP 450 HB2 -0.08 0.02 0.09 -0.04 2.71 2.71 2kmmA18 ASP 450 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 2kmmA18 HIS 451 H 0.19 0.41 -0.40 -0.55 8.41 8.06 2kmmA18 HIS 451 HA 0.00 0.06 0.47 -0.75 4.63 4.41 2kmmA18 HIS 451 HB2 -0.01 0.14 0.12 -0.04 3.26 3.48 2kmmA18 HIS 451 HB3 -0.00 -0.29 0.20 -0.04 3.20 3.07 2kmmA18 HIS 451 HD2 -0.01 -0.14 -0.19 -0.04 6.97 6.58 2kmmA18 HIS 451 HE1 -0.02 -0.06 -0.05 -0.04 7.75 7.59 2kmmA18 CYS 452 H 0.06 0.33 -1.05 -0.55 8.50 7.30 2kmmA18 CYS 452 HA 0.07 0.11 0.65 -0.75 4.58 4.66 2kmmA18 CYS 452 HB2 0.09 -0.05 0.12 -0.04 2.97 3.09 2kmmA18 CYS 452 HB3 0.08 0.12 0.20 -0.04 2.97 3.33 2kmmA18 ILE 453 H 0.05 0.45 0.44 -0.55 8.25 8.64 2kmmA18 ILE 453 HA 0.02 0.17 0.77 -0.75 4.18 4.38 2kmmA18 ILE 453 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 2kmmA18 ILE 453 HG12 0.04 0.00 0.03 -0.04 1.49 1.52 2kmmA18 ILE 453 HG13 0.03 0.03 -0.23 -0.04 1.21 1.00 2kmmA18 ILE 453 HG23 0.03 0.03 -0.02 -0.04 0.93 0.93 2kmmA18 ILE 453 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2kmmA18 GLY 454 H 0.04 0.27 0.13 -0.55 8.43 8.33 2kmmA18 GLY 454 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 2kmmA18 GLY 454 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 2kmmA18 ALA 455 H 0.01 0.30 0.23 -0.55 8.40 8.40 2kmmA18 ALA 455 HA 0.04 0.07 0.96 -0.75 4.34 4.67 2kmmA18 ALA 455 HB3 0.04 0.04 -0.05 -0.04 1.41 1.40 2kmmA18 LYS 456 H -0.01 0.73 0.31 -0.55 8.42 8.90 2kmmA18 LYS 456 HA -0.07 0.19 0.92 -0.75 4.32 4.61 2kmmA18 LYS 456 HB2 -0.01 -0.04 -0.21 -0.04 1.87 1.56 2kmmA18 LYS 456 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 2kmmA18 LYS 456 HG2 -0.05 -0.08 -0.43 -0.04 1.46 0.86 2kmmA18 LYS 456 HG3 -0.03 0.03 -0.37 -0.04 1.46 1.05 2kmmA18 LYS 456 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 2kmmA18 LYS 456 HD3 0.01 -0.03 -0.17 -0.04 1.68 1.44 2kmmA18 LYS 456 HE2 0.05 -0.00 -0.12 -0.04 2.99 2.88 2kmmA18 LYS 456 HE3 0.05 0.02 -0.36 -0.04 2.99 2.66 2kmmA18 VAL 457 H -0.13 0.66 0.21 -0.55 8.24 8.43 2kmmA18 VAL 457 HA -0.12 0.26 1.07 -0.75 4.13 4.59 2kmmA18 VAL 457 HB -0.20 0.05 0.06 -0.04 2.12 1.99 2kmmA18 VAL 457 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2kmmA18 VAL 457 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.69 2kmmA18 ASN 458 H -0.12 0.50 0.25 -0.55 8.53 8.61 2kmmA18 ASN 458 HA -0.08 -0.00 0.38 -0.75 4.76 4.31 2kmmA18 ASN 458 HB2 -0.01 -0.04 -0.04 -0.04 2.88 2.75 2kmmA18 ASN 458 HB3 -0.02 0.17 0.11 -0.04 2.79 3.02 2kmmA18 ASN 458 HD21 0.06 -0.00 0.03 -0.04 7.03 7.08 2kmmA18 ASN 458 HD22 0.08 0.03 0.22 -0.04 7.74 8.02 2kmmA18 HIS 459 H -0.32 0.08 -0.29 -0.55 8.41 7.33 2kmmA18 HIS 459 HA -0.02 -0.02 0.14 -0.75 4.63 3.98 2kmmA18 HIS 459 HB2 -0.02 0.22 -0.15 -0.04 3.26 3.28 2kmmA18 HIS 459 HB3 -0.01 -0.02 0.14 -0.04 3.20 3.26 2kmmA18 HIS 459 HD2 -0.01 0.02 -0.18 -0.04 6.97 6.76 2kmmA18 HIS 459 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 2kmmA18 LYS 460 H -0.04 0.33 -1.00 -0.55 8.42 7.14 2kmmA18 LYS 460 HA -0.01 0.08 0.89 -0.75 4.32 4.52 2kmmA18 LYS 460 HB2 -0.02 0.07 -0.02 -0.04 1.87 1.86 2kmmA18 LYS 460 HB3 -0.09 0.06 0.06 -0.04 1.79 1.77 2kmmA18 LYS 460 HG2 -0.08 0.13 -0.05 -0.04 1.46 1.42 2kmmA18 LYS 460 HG3 -0.03 -0.05 0.10 -0.04 1.46 1.44 2kmmA18 LYS 460 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 2kmmA18 LYS 460 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2kmmA18 LYS 460 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.88 2kmmA18 LYS 460 HE3 -0.12 0.05 -0.05 -0.04 2.99 2.83 2kmmA18 LEU 461 H -0.04 0.13 0.13 -0.55 8.37 8.04 2kmmA18 LEU 461 HA -0.06 0.07 0.58 -0.75 4.35 4.18 2kmmA18 LEU 461 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 2kmmA18 LEU 461 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 2kmmA18 LEU 461 HG -0.04 -0.00 -0.27 -0.04 1.64 1.28 2kmmA18 LEU 461 HD13 -0.02 0.01 0.11 -0.04 0.93 0.98 2kmmA18 LEU 461 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2kmmA18 VAL 462 H -0.10 0.47 0.39 -0.55 8.24 8.45 2kmmA18 VAL 462 HA -0.18 0.14 0.76 -0.75 4.13 4.10 2kmmA18 VAL 462 HB -0.68 0.00 0.01 -0.04 2.12 1.41 2kmmA18 VAL 462 HG13 -0.78 0.01 -0.24 -0.04 0.97 -0.07 2kmmA18 VAL 462 HG23 -0.26 -0.01 -0.07 -0.04 0.95 0.57 2kmmA18 PRO 463 HA 0.02 0.10 0.46 -0.51 4.44 4.51 2kmmA18 PRO 463 HB2 0.06 -0.12 0.02 -0.04 2.28 2.20 2kmmA18 PRO 463 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 2kmmA18 PRO 463 HG2 0.16 -0.01 -0.03 -0.04 2.03 2.11 2kmmA18 PRO 463 HG3 0.07 0.10 0.05 -0.04 2.03 2.20 2kmmA18 PRO 463 HD2 -0.00 0.13 0.22 -0.04 3.68 3.98 2kmmA18 PRO 463 HD3 -0.01 0.18 0.16 -0.04 3.65 3.95 2kmmA18 LEU 464 H 0.04 0.19 0.17 -0.55 8.37 8.22 2kmmA18 LEU 464 HA 0.07 0.10 0.40 -0.75 4.35 4.17 2kmmA18 LEU 464 HB2 0.04 -0.01 0.14 -0.04 1.64 1.76 2kmmA18 LEU 464 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.61 2kmmA18 LEU 464 HG 0.06 0.01 -0.07 -0.04 1.64 1.60 2kmmA18 LEU 464 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 2kmmA18 LEU 464 HD23 0.04 0.04 -0.04 -0.04 0.89 0.89 2kmmA18 SER 465 H 0.05 0.07 -0.14 -0.55 8.46 7.90 2kmmA18 SER 465 HA 0.02 0.08 0.42 -0.75 4.49 4.26 2kmmA18 SER 465 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2kmmA18 SER 465 HB3 0.03 0.01 -0.03 -0.04 3.93 3.91 2kmmA18 TYR 466 H 0.15 0.19 -1.19 -0.55 8.29 6.89 2kmmA18 TYR 466 HA -0.01 -0.01 0.39 -0.75 4.56 4.18 2kmmA18 TYR 466 HB2 -0.00 -0.07 0.02 -0.04 3.06 2.96 2kmmA18 TYR 466 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.94 2kmmA18 TYR 466 HD2 -0.02 -0.09 -0.19 -0.04 7.15 6.81 2kmmA18 TYR 466 HE2 -0.02 -0.07 -0.04 -0.04 6.85 6.68 2kmmA18 VAL 467 H -0.66 0.08 0.15 -0.55 8.24 7.26 2kmmA18 VAL 467 HA -0.16 0.19 0.58 -0.75 4.13 3.98 2kmmA18 VAL 467 HB -0.37 -0.06 0.12 -0.04 2.12 1.77 2kmmA18 VAL 467 HG13 -0.13 0.03 -0.08 -0.04 0.97 0.75 2kmmA18 VAL 467 HG23 -0.14 0.02 0.02 -0.04 0.95 0.81 2kmmA18 LEU 468 H -0.08 0.34 0.16 -0.55 8.37 8.24 2kmmA18 LEU 468 HA 0.04 0.03 0.40 -0.75 4.35 4.06 2kmmA18 LEU 468 HB2 -0.03 0.00 -0.12 -0.04 1.64 1.45 2kmmA18 LEU 468 HB3 -0.04 0.04 -0.15 -0.04 1.64 1.44 2kmmA18 LEU 468 HG 0.00 0.02 -0.20 -0.04 1.64 1.43 2kmmA18 LEU 468 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 2kmmA18 LEU 468 HD23 0.03 0.00 -0.20 -0.04 0.89 0.68 2kmmA18 ASN 469 H 0.03 0.13 0.10 -0.55 8.53 8.25 2kmmA18 ASN 469 HA -0.02 0.14 0.84 -0.75 4.76 4.96 2kmmA18 ASN 469 HB2 0.05 -0.05 0.06 -0.04 2.88 2.90 2kmmA18 ASN 469 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 2kmmA18 ASN 469 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 2kmmA18 ASN 469 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.72 2kmmA18 SER 470 H 0.00 0.12 0.15 -0.55 8.46 8.19 2kmmA18 SER 470 HA 0.01 0.32 0.55 -0.75 4.49 4.62 2kmmA18 SER 470 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 2kmmA18 SER 470 HB3 0.02 -0.00 0.16 -0.04 3.93 4.07 2kmmA18 GLY 471 H 0.13 0.38 0.23 -0.55 8.43 8.62 2kmmA18 GLY 471 HA2 0.26 -0.02 0.36 -0.51 4.01 4.11 2kmmA18 GLY 471 HA3 0.09 0.12 0.63 -0.51 4.01 4.35 2kmmA18 ASP 472 H 0.07 0.28 -0.80 -0.55 8.40 7.40 2kmmA18 ASP 472 HA 0.04 0.01 0.52 -0.75 4.63 4.45 2kmmA18 ASP 472 HB2 0.04 0.15 0.07 -0.04 2.71 2.93 2kmmA18 ASP 472 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.64 2kmmA18 GLN 473 H -0.01 0.05 0.25 -0.55 8.47 8.22 2kmmA18 GLN 473 HA 0.07 0.09 0.76 -0.75 4.36 4.53 2kmmA18 GLN 473 HB2 -0.01 0.06 0.11 -0.04 2.15 2.26 2kmmA18 GLN 473 HB3 -0.11 -0.16 0.13 -0.04 2.02 1.85 2kmmA18 GLN 473 HG2 -0.05 0.03 -0.17 -0.04 2.40 2.17 2kmmA18 GLN 473 HG3 0.06 0.17 -0.00 -0.04 2.39 2.58 2kmmA18 GLN 473 HE21 0.05 0.07 -0.34 -0.04 6.97 6.71 2kmmA18 GLN 473 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 2kmmA18 VAL 474 H -0.13 0.51 0.33 -0.55 8.24 8.39 2kmmA18 VAL 474 HA -0.21 0.14 0.99 -0.75 4.13 4.29 2kmmA18 VAL 474 HB -1.27 0.00 0.04 -0.04 2.12 0.85 2kmmA18 VAL 474 HG13 -0.67 -0.01 -0.17 -0.04 0.97 0.07 2kmmA18 VAL 474 HG23 -0.30 0.02 -0.20 -0.04 0.95 0.42 2kmmA18 GLU 475 H -0.10 0.51 0.31 -0.55 8.60 8.77 2kmmA18 GLU 475 HA 0.13 0.11 0.89 -0.75 4.29 4.66 2kmmA18 GLU 475 HB2 -0.02 -0.00 -0.13 -0.04 2.09 1.90 2kmmA18 GLU 475 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 2kmmA18 GLU 475 HG2 0.05 0.03 -0.27 -0.04 2.34 2.11 2kmmA18 GLU 475 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 2kmmA18 VAL 476 H 0.16 0.18 0.15 -0.55 8.24 8.19 2kmmA18 VAL 476 HA 0.10 0.13 1.01 -0.75 4.13 4.61 2kmmA18 VAL 476 HB 0.11 0.10 -0.01 -0.04 2.12 2.28 2kmmA18 VAL 476 HG13 0.28 -0.01 -0.12 -0.04 0.97 1.07 2kmmA18 VAL 476 HG23 0.12 -0.01 0.04 -0.04 0.95 1.06 2kmmA18 LEU 477 H 0.06 0.42 0.19 -0.55 8.37 8.49 2kmmA18 LEU 477 HA 0.04 0.13 0.76 -0.75 4.35 4.53 2kmmA18 LEU 477 HB2 0.03 -0.05 -0.04 -0.04 1.64 1.54 2kmmA18 LEU 477 HB3 0.03 0.03 -0.09 -0.04 1.64 1.57 2kmmA18 LEU 477 HG 0.03 -0.06 -0.28 -0.04 1.64 1.29 2kmmA18 LEU 477 HD13 0.01 0.00 -0.20 -0.04 0.93 0.71 2kmmA18 LEU 477 HD23 0.03 0.03 -0.21 -0.04 0.89 0.69 2kmmA18 SER 478 H 0.04 0.25 0.17 -0.55 8.46 8.37 2kmmA18 SER 478 HA 0.06 0.17 1.02 -0.75 4.49 4.98 2kmmA18 SER 478 HB2 0.06 0.11 -0.22 -0.04 3.95 3.86 2kmmA18 SER 478 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 2kmmA18 SER 479 H 0.05 0.26 0.20 -0.55 8.46 8.43 2kmmA18 SER 479 HA 0.02 0.18 0.67 -0.75 4.49 4.61 2kmmA18 SER 479 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2kmmA18 SER 479 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 2kmmA18 LYS 480 H 0.05 0.04 -0.18 -0.55 8.42 7.78 2kmmA18 LYS 480 HA -0.05 0.00 0.28 -0.75 4.32 3.80 2kmmA18 LYS 480 HB2 -0.03 0.18 -0.15 -0.04 1.87 1.83 2kmmA18 LYS 480 HB3 -0.07 0.02 0.19 -0.04 1.79 1.89 2kmmA18 LYS 480 HG2 -0.10 -0.02 -0.02 -0.04 1.46 1.28 2kmmA18 LYS 480 HG3 -0.02 -0.00 -0.25 -0.04 1.46 1.14 2kmmA18 LYS 480 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 2kmmA18 LYS 480 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2kmmA18 LYS 480 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 2kmmA18 LYS 480 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2kmmA18 SER 481 H 0.13 -0.07 -0.20 -0.55 8.46 7.77 2kmmA18 SER 481 HA 0.02 0.09 0.20 -0.75 4.49 4.05 2kmmA18 SER 481 HB2 0.06 0.05 0.04 -0.04 3.95 4.07 2kmmA18 SER 481 HB3 0.02 -0.10 0.16 -0.04 3.93 3.97 2kmmA18 LEU 482 H 0.02 0.05 0.07 -0.55 8.37 7.96 2kmmA18 LEU 482 HA -0.00 -0.03 0.36 -0.75 4.35 3.93 2kmmA18 LEU 482 HB2 0.22 0.08 -0.34 -0.04 1.64 1.57 2kmmA18 LEU 482 HB3 0.08 0.01 0.04 -0.04 1.64 1.72 2kmmA18 LEU 482 HG -0.01 0.01 0.03 -0.04 1.64 1.63 2kmmA18 LEU 482 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 2kmmA18 LEU 482 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2kmmA18 GLU 483 H -0.04 0.01 0.03 -0.55 8.60 8.06 2kmmA18 GLU 483 HA -0.29 0.16 0.58 -0.75 4.29 3.99 2kmmA18 GLU 483 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 2kmmA18 GLU 483 HB3 -0.13 0.03 0.03 -0.04 1.99 1.88 2kmmA18 GLU 483 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.25 2kmmA18 GLU 483 HG3 -0.12 0.14 -0.07 -0.04 2.34 2.26 2kmmA18 HIS 484 H -0.96 0.15 0.21 -0.55 8.41 7.26 2kmmA18 HIS 484 HA -0.04 0.15 0.61 -0.75 4.63 4.59 2kmmA18 HIS 484 HB2 -0.73 -0.01 0.04 -0.04 3.26 2.52 2kmmA18 HIS 484 HB3 -0.21 0.07 0.07 -0.04 3.20 3.09 2kmmA18 HIS 484 HD2 -0.14 0.06 0.07 -0.04 6.97 6.91 2kmmA18 HIS 484 HE1 -0.10 -0.00 0.04 -0.04 7.75 7.65 2kmmA18 HIS 485 H 0.14 0.18 0.08 -0.55 8.41 8.26 2kmmA18 HIS 485 HA -0.32 0.05 0.35 -0.75 4.63 3.96 2kmmA18 HIS 485 HB2 -0.15 0.08 0.25 -0.04 3.26 3.40 2kmmA18 HIS 485 HB3 -0.23 -0.02 0.04 -0.04 3.20 2.95 2kmmA18 HIS 485 HD2 -0.00 0.01 -0.06 -0.04 6.97 6.87 2kmmA18 HIS 485 HE1 -0.19 0.02 -0.03 -0.04 7.75 7.50 2kmmA18 HIS 486 H -0.02 0.86 -0.56 -0.55 8.41 8.15 2kmmA18 HIS 486 HA 0.05 -0.05 0.20 -0.75 4.63 4.07 2kmmA18 HIS 486 HB2 0.05 -0.05 0.11 -0.04 3.26 3.32 2kmmA18 HIS 486 HB3 0.00 0.00 -0.12 -0.04 3.20 3.04 2kmmA18 HIS 486 HD2 0.02 -0.03 -0.34 -0.04 6.97 6.58 2kmmA18 HIS 486 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 2kmmA18 HIS 487 H -0.32 -0.07 -0.49 -0.55 8.41 6.99 2kmmA18 HIS 487 HA -0.07 -0.05 0.23 -0.75 4.63 3.99 2kmmA18 HIS 487 HB2 -0.01 0.18 -0.28 -0.04 3.26 3.11 2kmmA18 HIS 487 HB3 0.00 -0.15 0.15 -0.04 3.20 3.16 2kmmA18 HIS 487 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 2kmmA18 HIS 487 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2kmmA18 HIS 488 H 0.29 0.04 0.14 -0.55 8.41 8.33 2kmmA18 HIS 488 HA 0.08 0.08 0.45 -0.75 4.63 4.49 2kmmA18 HIS 488 HB2 0.19 -0.04 0.14 -0.04 3.26 3.51 2kmmA18 HIS 488 HB3 0.20 0.01 0.02 -0.04 3.20 3.39 2kmmA18 HIS 488 HD2 0.05 0.01 0.02 -0.04 6.97 7.01 2kmmA18 HIS 488 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2kmmA18 HIS 489 H 0.03 0.10 -0.13 -0.55 8.41 7.87 2kmmA18 HIS 489 HA 0.14 0.22 0.32 -0.75 4.63 4.56 2kmmA18 HIS 489 HB2 0.07 0.00 0.05 -0.04 3.26 3.35 2kmmA18 HIS 489 HB3 0.10 0.12 -0.25 -0.04 3.20 3.13 2kmmA18 HIS 489 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 2kmmA18 HIS 489 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70