============================================================================= 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 5.094 7.321 6.783 -99.200 -91.000 PHE 24 1.000 -1.783 1.396 1.944 -99.200 -91.000 TYR 26 0.840 -7.972 -7.354 1.243 -99.200 -91.000 HIS 29 0.900 -11.796 2.517 4.967 -99.200 -91.000 HIS 35 0.900 -14.647 -0.101 -6.976 -99.200 -91.000 HIS 43 0.900 7.764 9.546 -7.812 -99.200 -91.000 TYR 50 0.840 6.754 -2.338 -5.324 -99.200 -91.000 HIS 68 0.900 -24.892 2.369 1.092 -99.200 -91.000 HIS 69 0.900 -31.412 1.945 -3.595 -99.200 -91.000 HIS 70 0.900 -25.862 -2.465 -2.304 -99.200 -91.000 HIS 71 0.900 -34.239 -2.773 -7.877 -99.200 -91.000 HIS 72 0.900 -27.476 -6.178 -5.963 -99.200 -91.000 HIS 73 0.900 -31.662 -11.720 -1.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA16 MET 417 HA -0.01 -0.09 0.23 -0.75 4.52 3.91 2kmmA16 MET 417 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.16 2kmmA16 MET 417 HB3 -0.01 -0.03 0.07 -0.04 2.03 2.02 2kmmA16 MET 417 HG2 -0.01 0.07 -0.25 -0.04 2.63 2.40 2kmmA16 MET 417 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.53 2kmmA16 MET 417 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2kmmA16 GLU 418 H -0.01 0.09 0.10 -0.55 8.60 8.23 2kmmA16 GLU 418 HA -0.01 0.02 0.89 -0.75 4.29 4.43 2kmmA16 GLU 418 HB2 -0.01 -0.05 -0.07 -0.04 2.09 1.92 2kmmA16 GLU 418 HB3 -0.01 0.12 -0.16 -0.04 1.99 1.90 2kmmA16 GLU 418 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 2kmmA16 GLU 418 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.09 2kmmA16 VAL 419 H -0.01 0.79 0.20 -0.55 8.24 8.67 2kmmA16 VAL 419 HA -0.02 0.11 0.90 -0.75 4.13 4.37 2kmmA16 VAL 419 HB -0.03 -0.03 -0.17 -0.04 2.12 1.85 2kmmA16 VAL 419 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2kmmA16 VAL 419 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2kmmA16 MET 420 H -0.05 0.13 0.18 -0.55 8.47 8.18 2kmmA16 MET 420 HA -0.11 0.24 0.87 -0.75 4.52 4.76 2kmmA16 MET 420 HB2 -0.08 0.00 -0.00 -0.04 2.15 2.02 2kmmA16 MET 420 HB3 -0.12 -0.05 0.12 -0.04 2.03 1.94 2kmmA16 MET 420 HG2 -0.56 0.09 -0.21 -0.04 2.63 1.91 2kmmA16 MET 420 HG3 -0.20 -0.02 -0.09 -0.04 2.56 2.20 2kmmA16 MET 420 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.94 2kmmA16 VAL 421 H -0.20 0.58 0.34 -0.55 8.24 8.41 2kmmA16 VAL 421 HA -0.21 0.18 0.88 -0.75 4.13 4.23 2kmmA16 VAL 421 HB -0.19 -0.05 0.05 -0.04 2.12 1.89 2kmmA16 VAL 421 HG13 -0.09 0.02 -0.36 -0.04 0.97 0.50 2kmmA16 VAL 421 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 2kmmA16 PHE 422 H 0.07 0.37 0.31 -0.55 8.34 8.54 2kmmA16 PHE 422 HA 0.06 0.31 0.96 -0.75 4.62 5.20 2kmmA16 PHE 422 HB2 0.00 -0.03 0.09 -0.04 3.15 3.18 2kmmA16 PHE 422 HB3 0.03 0.05 0.02 -0.04 3.06 3.11 2kmmA16 PHE 422 HD2 0.01 0.14 -0.12 -0.04 7.28 7.28 2kmmA16 PHE 422 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2kmmA16 PHE 422 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.20 2kmmA16 THR 423 H 0.22 0.31 0.16 -0.55 8.28 8.42 2kmmA16 THR 423 HA 0.28 0.33 0.82 -0.75 4.39 5.07 2kmmA16 THR 423 HB 0.29 0.07 0.14 -0.04 4.32 4.78 2kmmA16 THR 423 HG23 0.19 0.06 -0.06 -0.04 1.22 1.37 2kmmA16 PRO 424 HA 0.08 0.12 0.37 -0.51 4.44 4.50 2kmmA16 PRO 424 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 2kmmA16 PRO 424 HB3 0.06 0.06 0.10 -0.04 2.02 2.20 2kmmA16 PRO 424 HG2 0.10 0.04 0.12 -0.04 2.03 2.25 2kmmA16 PRO 424 HG3 0.10 0.07 0.12 -0.04 2.03 2.28 2kmmA16 PRO 424 HD2 0.15 0.06 0.25 -0.04 3.68 4.09 2kmmA16 PRO 424 HD3 0.22 0.30 0.32 -0.04 3.65 4.45 2kmmA16 LYS 425 H 0.09 0.08 -0.21 -0.55 8.42 7.83 2kmmA16 LYS 425 HA 0.05 0.17 0.53 -0.75 4.32 4.32 2kmmA16 LYS 425 HB2 0.06 -0.08 0.01 -0.04 1.87 1.83 2kmmA16 LYS 425 HB3 0.05 0.05 0.11 -0.04 1.79 1.97 2kmmA16 LYS 425 HG2 0.07 -0.08 0.04 -0.04 1.46 1.45 2kmmA16 LYS 425 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 2kmmA16 LYS 425 HD2 0.04 0.03 0.00 -0.04 1.69 1.73 2kmmA16 LYS 425 HD3 0.05 0.03 -0.17 -0.04 1.68 1.55 2kmmA16 LYS 425 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2kmmA16 LYS 425 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2kmmA16 GLY 426 H 0.11 0.34 -0.63 -0.55 8.43 7.70 2kmmA16 GLY 426 HA2 0.15 0.07 0.27 -0.51 4.01 3.98 2kmmA16 GLY 426 HA3 0.08 0.11 0.51 -0.51 4.01 4.20 2kmmA16 GLU 427 H 0.11 -0.12 -0.30 -0.55 8.60 7.74 2kmmA16 GLU 427 HA 0.08 0.11 0.43 -0.75 4.29 4.17 2kmmA16 GLU 427 HB2 0.05 0.01 0.00 -0.04 2.09 2.11 2kmmA16 GLU 427 HB3 0.06 -0.07 -0.02 -0.04 1.99 1.92 2kmmA16 GLU 427 HG2 0.02 0.19 -0.13 -0.04 2.34 2.38 2kmmA16 GLU 427 HG3 0.03 -0.03 0.09 -0.04 2.34 2.40 2kmmA16 ILE 428 H 0.05 0.11 0.17 -0.55 8.25 8.03 2kmmA16 ILE 428 HA -0.11 0.19 0.72 -0.75 4.18 4.23 2kmmA16 ILE 428 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 2kmmA16 ILE 428 HG12 0.08 -0.02 0.09 -0.04 1.49 1.59 2kmmA16 ILE 428 HG13 0.06 -0.01 0.02 -0.04 1.21 1.24 2kmmA16 ILE 428 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.69 2kmmA16 ILE 428 HD13 0.18 0.03 -0.14 -0.04 0.88 0.91 2kmmA16 LYS 429 H -0.13 0.48 0.24 -0.55 8.42 8.46 2kmmA16 LYS 429 HA -0.01 0.14 0.86 -0.75 4.32 4.56 2kmmA16 LYS 429 HB2 0.15 -0.02 0.05 -0.04 1.87 2.00 2kmmA16 LYS 429 HB3 0.07 0.03 -0.07 -0.04 1.79 1.78 2kmmA16 LYS 429 HG2 0.05 -0.04 -0.67 -0.04 1.46 0.75 2kmmA16 LYS 429 HG3 0.08 -0.04 -0.19 -0.04 1.46 1.27 2kmmA16 LYS 429 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 2kmmA16 LYS 429 HD3 -0.02 0.24 -0.09 -0.04 1.68 1.78 2kmmA16 LYS 429 HE2 -0.02 -0.11 -0.16 -0.04 2.99 2.65 2kmmA16 LYS 429 HE3 -0.13 -0.02 -0.15 -0.04 2.99 2.65 2kmmA16 ARG 430 H -0.02 0.20 0.08 -0.55 8.46 8.17 2kmmA16 ARG 430 HA -0.04 0.18 0.83 -0.75 4.34 4.56 2kmmA16 ARG 430 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 2kmmA16 ARG 430 HB3 -0.02 0.01 -0.10 -0.04 1.80 1.64 2kmmA16 ARG 430 HG2 -0.05 -0.00 -0.15 -0.04 1.67 1.42 2kmmA16 ARG 430 HG3 -0.04 -0.05 -0.18 -0.04 1.67 1.35 2kmmA16 ARG 430 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.09 2kmmA16 ARG 430 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2kmmA16 LEU 431 H -0.01 0.63 0.28 -0.55 8.37 8.73 2kmmA16 LEU 431 HA 0.01 0.19 0.84 -0.75 4.35 4.64 2kmmA16 LEU 431 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.59 2kmmA16 LEU 431 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 2kmmA16 LEU 431 HG 0.06 -0.08 -0.73 -0.04 1.64 0.85 2kmmA16 LEU 431 HD13 0.19 -0.03 -0.22 -0.04 0.93 0.83 2kmmA16 LEU 431 HD23 0.04 0.07 -0.10 -0.04 0.89 0.85 2kmmA16 PRO 432 HA -0.01 0.05 0.41 -0.51 4.44 4.39 2kmmA16 PRO 432 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2kmmA16 PRO 432 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2kmmA16 PRO 432 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 2kmmA16 PRO 432 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2kmmA16 PRO 432 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 2kmmA16 PRO 432 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2kmmA16 GLN 433 H -0.01 0.32 0.31 -0.55 8.47 8.55 2kmmA16 GLN 433 HA -0.02 -0.04 0.45 -0.75 4.36 4.00 2kmmA16 GLN 433 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.07 2kmmA16 GLN 433 HB3 -0.01 0.20 0.08 -0.04 2.02 2.24 2kmmA16 GLN 433 HG2 -0.01 -0.05 0.20 -0.04 2.40 2.50 2kmmA16 GLN 433 HG3 -0.02 -0.04 -0.11 -0.04 2.39 2.18 2kmmA16 GLN 433 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 2kmmA16 GLN 433 HE22 -0.01 -0.06 0.05 -0.04 7.69 7.62 2kmmA16 GLY 434 H -0.03 0.16 0.21 -0.55 8.43 8.22 2kmmA16 GLY 434 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 2kmmA16 GLY 434 HA3 -0.03 0.10 0.59 -0.51 4.01 4.16 2kmmA16 ALA 435 H -0.02 0.14 -0.19 -0.55 8.40 7.78 2kmmA16 ALA 435 HA 0.01 0.06 0.33 -0.75 4.34 3.97 2kmmA16 ALA 435 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2kmmA16 THR 436 H 0.04 0.05 0.19 -0.55 8.28 8.01 2kmmA16 THR 436 HA 0.01 0.47 0.86 -0.75 4.39 4.98 2kmmA16 THR 436 HB 0.05 0.18 0.15 -0.04 4.32 4.65 2kmmA16 THR 436 HG23 0.01 0.06 -0.20 -0.04 1.22 1.04 2kmmA16 ALA 437 H 0.09 0.57 0.20 -0.55 8.40 8.72 2kmmA16 ALA 437 HA 0.12 0.01 0.34 -0.75 4.34 4.06 2kmmA16 ALA 437 HB3 0.09 0.04 0.07 -0.04 1.41 1.57 2kmmA16 LEU 438 H 0.08 0.17 -0.35 -0.55 8.37 7.73 2kmmA16 LEU 438 HA 0.00 0.11 0.39 -0.75 4.35 4.09 2kmmA16 LEU 438 HB2 0.11 -0.04 0.03 -0.04 1.64 1.70 2kmmA16 LEU 438 HB3 0.19 0.05 -0.03 -0.04 1.64 1.80 2kmmA16 LEU 438 HG 0.06 -0.01 -0.02 -0.04 1.64 1.63 2kmmA16 LEU 438 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 2kmmA16 LEU 438 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2kmmA16 ASP 439 H 0.13 0.17 -0.21 -0.55 8.40 7.94 2kmmA16 ASP 439 HA 0.27 0.07 0.39 -0.75 4.63 4.60 2kmmA16 ASP 439 HB2 0.10 -0.04 0.13 -0.04 2.71 2.86 2kmmA16 ASP 439 HB3 0.11 0.10 0.12 -0.04 2.70 3.00 2kmmA16 PHE 440 H 0.22 0.29 -0.31 -0.55 8.34 7.99 2kmmA16 PHE 440 HA 0.01 0.05 0.32 -0.75 4.62 4.25 2kmmA16 PHE 440 HB2 0.01 -0.01 -0.00 -0.04 3.15 3.12 2kmmA16 PHE 440 HB3 0.01 0.14 0.09 -0.04 3.06 3.26 2kmmA16 PHE 440 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.09 2kmmA16 PHE 440 HE2 -0.00 -0.03 -0.18 -0.04 7.38 7.12 2kmmA16 PHE 440 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2kmmA16 ALA 441 H 0.08 0.50 -0.21 -0.55 8.40 8.23 2kmmA16 ALA 441 HA -0.18 -0.05 0.39 -0.75 4.34 3.74 2kmmA16 ALA 441 HB3 -0.19 0.04 0.14 -0.04 1.41 1.35 2kmmA16 TYR 442 H -0.10 0.43 -0.20 -0.55 8.29 7.87 2kmmA16 TYR 442 HA -0.03 0.16 0.50 -0.75 4.56 4.43 2kmmA16 TYR 442 HB2 -0.02 0.09 0.13 -0.04 3.06 3.22 2kmmA16 TYR 442 HB3 -0.02 -0.04 0.00 -0.04 2.98 2.88 2kmmA16 TYR 442 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 2kmmA16 TYR 442 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.72 2kmmA16 SER 443 H -0.05 0.35 -0.37 -0.55 8.46 7.84 2kmmA16 SER 443 HA -0.06 -0.02 0.35 -0.75 4.49 4.00 2kmmA16 SER 443 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 2kmmA16 SER 443 HB3 -0.35 0.07 0.09 -0.04 3.93 3.69 2kmmA16 LEU 444 H -0.37 0.38 -0.19 -0.55 8.37 7.64 2kmmA16 LEU 444 HA -0.41 -0.01 0.43 -0.75 4.35 3.61 2kmmA16 LEU 444 HB2 -0.20 0.03 0.15 -0.04 1.64 1.59 2kmmA16 LEU 444 HB3 -0.17 -0.10 0.03 -0.04 1.64 1.36 2kmmA16 LEU 444 HG -0.82 0.28 0.09 -0.04 1.64 1.15 2kmmA16 LEU 444 HD13 -0.19 -0.03 -0.00 -0.04 0.93 0.67 2kmmA16 LEU 444 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.46 2kmmA16 HIS 445 H -0.11 0.48 0.02 -0.55 8.41 8.26 2kmmA16 HIS 445 HA -0.00 0.20 0.51 -0.75 4.63 4.58 2kmmA16 HIS 445 HB2 -0.01 -0.14 -0.08 -0.04 3.26 2.98 2kmmA16 HIS 445 HB3 0.01 -0.28 0.20 -0.04 3.20 3.09 2kmmA16 HIS 445 HD2 -0.03 -0.08 -0.21 -0.04 6.97 6.61 2kmmA16 HIS 445 HE1 -0.00 -0.04 0.07 -0.04 7.75 7.73 2kmmA16 SER 446 H 0.16 0.04 0.16 -0.55 8.46 8.28 2kmmA16 SER 446 HA 0.17 0.29 0.88 -0.75 4.49 5.08 2kmmA16 SER 446 HB2 0.09 -0.12 0.20 -0.04 3.95 4.07 2kmmA16 SER 446 HB3 0.11 0.06 0.03 -0.04 3.93 4.08 2kmmA16 ASP 447 H 0.07 0.12 0.17 -0.55 8.40 8.22 2kmmA16 ASP 447 HA 0.05 0.16 0.40 -0.75 4.63 4.49 2kmmA16 ASP 447 HB2 0.03 -0.08 0.16 -0.04 2.71 2.78 2kmmA16 ASP 447 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2kmmA16 LEU 448 H 0.06 0.04 -0.12 -0.55 8.37 7.80 2kmmA16 LEU 448 HA 0.10 0.08 0.34 -0.75 4.35 4.11 2kmmA16 LEU 448 HB2 0.01 -0.03 0.05 -0.04 1.64 1.62 2kmmA16 LEU 448 HB3 0.10 0.06 -0.11 -0.04 1.64 1.64 2kmmA16 LEU 448 HG 0.05 0.05 -0.06 -0.04 1.64 1.63 2kmmA16 LEU 448 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 2kmmA16 LEU 448 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 2kmmA16 GLY 449 H 0.05 -0.04 -0.63 -0.55 8.43 7.26 2kmmA16 GLY 449 HA2 -0.08 0.02 0.31 -0.51 4.01 3.75 2kmmA16 GLY 449 HA3 -0.16 0.25 0.01 -0.51 4.01 3.60 2kmmA16 ASP 450 H -0.01 0.63 -0.24 -0.55 8.40 8.23 2kmmA16 ASP 450 HA -0.08 0.04 0.46 -0.75 4.63 4.30 2kmmA16 ASP 450 HB2 0.09 0.01 0.11 -0.04 2.71 2.88 2kmmA16 ASP 450 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 2kmmA16 HIS 451 H 0.08 0.18 -0.91 -0.55 8.41 7.22 2kmmA16 HIS 451 HA -0.00 0.13 0.68 -0.75 4.63 4.68 2kmmA16 HIS 451 HB2 0.01 0.07 0.05 -0.04 3.26 3.36 2kmmA16 HIS 451 HB3 0.00 0.00 0.13 -0.04 3.20 3.29 2kmmA16 HIS 451 HD2 0.01 0.11 0.03 -0.04 6.97 7.07 2kmmA16 HIS 451 HE1 0.01 -0.02 -0.29 -0.04 7.75 7.41 2kmmA16 CYS 452 H -0.04 0.27 -0.57 -0.55 8.50 7.61 2kmmA16 CYS 452 HA -0.10 0.09 0.68 -0.75 4.58 4.50 2kmmA16 CYS 452 HB2 -0.06 0.04 0.16 -0.04 2.97 3.07 2kmmA16 CYS 452 HB3 -0.04 -0.02 0.11 -0.04 2.97 2.98 2kmmA16 ILE 453 H -0.11 0.53 0.41 -0.55 8.25 8.53 2kmmA16 ILE 453 HA -0.06 0.17 0.75 -0.75 4.18 4.28 2kmmA16 ILE 453 HB -0.06 -0.02 0.11 -0.04 1.89 1.88 2kmmA16 ILE 453 HG12 -0.10 0.10 -0.05 -0.04 1.49 1.40 2kmmA16 ILE 453 HG13 -0.05 -0.00 -0.27 -0.04 1.21 0.84 2kmmA16 ILE 453 HG23 -0.17 0.02 -0.04 -0.04 0.93 0.69 2kmmA16 ILE 453 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.63 2kmmA16 GLY 454 H -0.04 0.24 0.11 -0.55 8.43 8.20 2kmmA16 GLY 454 HA2 -0.01 0.05 0.36 -0.51 4.01 3.89 2kmmA16 GLY 454 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 2kmmA16 ALA 455 H -0.02 0.31 0.24 -0.55 8.40 8.38 2kmmA16 ALA 455 HA 0.01 0.10 0.85 -0.75 4.34 4.54 2kmmA16 ALA 455 HB3 0.01 0.02 -0.09 -0.04 1.41 1.31 2kmmA16 LYS 456 H -0.02 0.58 0.29 -0.55 8.42 8.72 2kmmA16 LYS 456 HA -0.08 0.14 0.95 -0.75 4.32 4.57 2kmmA16 LYS 456 HB2 -0.02 -0.02 -0.16 -0.04 1.87 1.62 2kmmA16 LYS 456 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 2kmmA16 LYS 456 HG2 -0.05 -0.08 -0.33 -0.04 1.46 0.96 2kmmA16 LYS 456 HG3 -0.05 0.02 -0.30 -0.04 1.46 1.09 2kmmA16 LYS 456 HD2 -0.01 0.00 -0.15 -0.04 1.69 1.50 2kmmA16 LYS 456 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.48 2kmmA16 LYS 456 HE2 0.02 0.02 -0.15 -0.04 2.99 2.84 2kmmA16 LYS 456 HE3 0.01 -0.09 -0.49 -0.04 2.99 2.38 2kmmA16 VAL 457 H -0.17 0.60 0.21 -0.55 8.24 8.33 2kmmA16 VAL 457 HA -0.11 0.36 1.07 -0.75 4.13 4.69 2kmmA16 VAL 457 HB -0.33 0.06 0.04 -0.04 2.12 1.85 2kmmA16 VAL 457 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.72 2kmmA16 VAL 457 HG23 -0.09 -0.03 -0.27 -0.04 0.95 0.52 2kmmA16 ASN 458 H -0.09 0.34 0.25 -0.55 8.53 8.48 2kmmA16 ASN 458 HA -0.10 0.03 0.39 -0.75 4.76 4.32 2kmmA16 ASN 458 HB2 -0.26 0.18 -0.08 -0.04 2.88 2.68 2kmmA16 ASN 458 HB3 -0.31 0.03 0.17 -0.04 2.79 2.64 2kmmA16 ASN 458 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2kmmA16 ASN 458 HD22 -0.06 0.06 -0.08 -0.04 7.74 7.63 2kmmA16 HIS 459 H -0.03 0.09 -0.13 -0.55 8.41 7.79 2kmmA16 HIS 459 HA -0.03 -0.02 0.18 -0.75 4.63 4.01 2kmmA16 HIS 459 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.34 2kmmA16 HIS 459 HB3 -0.02 -0.04 -0.03 -0.04 3.20 3.07 2kmmA16 HIS 459 HD2 -0.02 -0.10 -0.24 -0.04 6.97 6.57 2kmmA16 HIS 459 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.61 2kmmA16 LYS 460 H -0.20 0.15 -0.94 -0.55 8.42 6.88 2kmmA16 LYS 460 HA -0.06 0.05 0.84 -0.75 4.32 4.40 2kmmA16 LYS 460 HB2 -0.27 0.08 -0.05 -0.04 1.87 1.59 2kmmA16 LYS 460 HB3 -0.25 0.11 0.09 -0.04 1.79 1.69 2kmmA16 LYS 460 HG2 -0.13 0.17 -0.15 -0.04 1.46 1.31 2kmmA16 LYS 460 HG3 -0.07 -0.08 0.11 -0.04 1.46 1.39 2kmmA16 LYS 460 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.57 2kmmA16 LYS 460 HD3 -0.13 -0.02 -0.02 -0.04 1.68 1.47 2kmmA16 LYS 460 HE2 -0.07 0.05 0.02 -0.04 2.99 2.95 2kmmA16 LYS 460 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.91 2kmmA16 LEU 461 H -0.06 0.12 0.13 -0.55 8.37 8.01 2kmmA16 LEU 461 HA -0.08 0.04 0.57 -0.75 4.35 4.13 2kmmA16 LEU 461 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 2kmmA16 LEU 461 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.69 2kmmA16 LEU 461 HG -0.05 -0.01 -0.29 -0.04 1.64 1.25 2kmmA16 LEU 461 HD13 -0.04 -0.01 0.13 -0.04 0.93 0.97 2kmmA16 LEU 461 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2kmmA16 VAL 462 H -0.12 0.35 0.35 -0.55 8.24 8.28 2kmmA16 VAL 462 HA -0.17 0.17 0.81 -0.75 4.13 4.18 2kmmA16 VAL 462 HB -0.61 0.02 0.00 -0.04 2.12 1.49 2kmmA16 VAL 462 HG13 -0.65 0.02 -0.24 -0.04 0.97 0.06 2kmmA16 VAL 462 HG23 -0.25 -0.04 -0.07 -0.04 0.95 0.55 2kmmA16 PRO 463 HA 0.01 0.10 0.46 -0.51 4.44 4.50 2kmmA16 PRO 463 HB2 0.05 -0.12 0.01 -0.04 2.28 2.18 2kmmA16 PRO 463 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2kmmA16 PRO 463 HG2 0.16 -0.01 -0.05 -0.04 2.03 2.08 2kmmA16 PRO 463 HG3 0.07 0.10 0.03 -0.04 2.03 2.19 2kmmA16 PRO 463 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 2kmmA16 PRO 463 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 2kmmA16 LEU 464 H 0.03 0.19 0.17 -0.55 8.37 8.21 2kmmA16 LEU 464 HA 0.05 0.10 0.41 -0.75 4.35 4.15 2kmmA16 LEU 464 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 2kmmA16 LEU 464 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 2kmmA16 LEU 464 HG 0.02 0.00 -0.07 -0.04 1.64 1.55 2kmmA16 LEU 464 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2kmmA16 LEU 464 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 2kmmA16 SER 465 H 0.05 0.07 -0.16 -0.55 8.46 7.88 2kmmA16 SER 465 HA 0.04 0.07 0.42 -0.75 4.49 4.27 2kmmA16 SER 465 HB2 0.02 0.06 0.12 -0.04 3.95 4.10 2kmmA16 SER 465 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 2kmmA16 TYR 466 H 0.15 0.20 -1.24 -0.55 8.29 6.85 2kmmA16 TYR 466 HA -0.01 -0.01 0.38 -0.75 4.56 4.18 2kmmA16 TYR 466 HB2 -0.01 -0.05 0.03 -0.04 3.06 2.98 2kmmA16 TYR 466 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.90 2kmmA16 TYR 466 HD2 -0.03 -0.10 -0.19 -0.04 7.15 6.79 2kmmA16 TYR 466 HE2 -0.04 -0.10 -0.06 -0.04 6.85 6.62 2kmmA16 VAL 467 H -0.64 0.07 0.16 -0.55 8.24 7.28 2kmmA16 VAL 467 HA -0.18 0.34 0.61 -0.75 4.13 4.16 2kmmA16 VAL 467 HB -0.37 -0.08 0.12 -0.04 2.12 1.75 2kmmA16 VAL 467 HG13 -0.14 0.04 -0.08 -0.04 0.97 0.75 2kmmA16 VAL 467 HG23 -0.13 0.03 0.05 -0.04 0.95 0.85 2kmmA16 LEU 468 H -0.09 0.38 0.00 -0.55 8.37 8.11 2kmmA16 LEU 468 HA 0.03 0.04 0.35 -0.75 4.35 4.02 2kmmA16 LEU 468 HB2 -0.02 -0.02 -0.14 -0.04 1.64 1.42 2kmmA16 LEU 468 HB3 -0.03 -0.00 -0.18 -0.04 1.64 1.39 2kmmA16 LEU 468 HG 0.01 0.04 -0.38 -0.04 1.64 1.27 2kmmA16 LEU 468 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 2kmmA16 LEU 468 HD23 0.04 -0.00 -0.25 -0.04 0.89 0.64 2kmmA16 ASN 469 H 0.03 0.13 0.07 -0.55 8.53 8.21 2kmmA16 ASN 469 HA -0.03 0.12 0.85 -0.75 4.76 4.95 2kmmA16 ASN 469 HB2 0.05 -0.05 0.05 -0.04 2.88 2.89 2kmmA16 ASN 469 HB3 0.01 0.08 -0.02 -0.04 2.79 2.82 2kmmA16 ASN 469 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 2kmmA16 ASN 469 HD22 -0.02 0.00 -0.07 -0.04 7.74 7.61 2kmmA16 SER 470 H -0.01 0.12 0.11 -0.55 8.46 8.14 2kmmA16 SER 470 HA -0.02 0.25 0.46 -0.75 4.49 4.42 2kmmA16 SER 470 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2kmmA16 SER 470 HB3 -0.01 -0.04 0.22 -0.04 3.93 4.06 2kmmA16 GLY 471 H 0.05 0.47 0.35 -0.55 8.43 8.75 2kmmA16 GLY 471 HA2 0.28 -0.02 0.38 -0.51 4.01 4.14 2kmmA16 GLY 471 HA3 0.10 0.12 0.71 -0.51 4.01 4.43 2kmmA16 ASP 472 H 0.06 0.36 -0.18 -0.55 8.40 8.09 2kmmA16 ASP 472 HA 0.05 0.11 0.58 -0.75 4.63 4.61 2kmmA16 ASP 472 HB2 0.01 -0.11 0.08 -0.04 2.71 2.64 2kmmA16 ASP 472 HB3 0.04 0.07 0.04 -0.04 2.70 2.80 2kmmA16 GLN 473 H -0.01 0.08 0.18 -0.55 8.47 8.18 2kmmA16 GLN 473 HA 0.05 0.20 1.02 -0.75 4.36 4.88 2kmmA16 GLN 473 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 2kmmA16 GLN 473 HB3 0.01 -0.17 0.20 -0.04 2.02 2.02 2kmmA16 GLN 473 HG2 0.02 -0.01 -0.31 -0.04 2.40 2.06 2kmmA16 GLN 473 HG3 0.09 0.22 -0.08 -0.04 2.39 2.58 2kmmA16 GLN 473 HE21 0.07 0.09 -0.19 -0.04 6.97 6.90 2kmmA16 GLN 473 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 2kmmA16 VAL 474 H -0.28 0.28 0.16 -0.55 8.24 7.85 2kmmA16 VAL 474 HA -0.23 0.13 0.77 -0.75 4.13 4.05 2kmmA16 VAL 474 HB -2.25 0.02 0.04 -0.04 2.12 -0.12 2kmmA16 VAL 474 HG13 -0.33 -0.01 -0.15 -0.04 0.97 0.43 2kmmA16 VAL 474 HG23 -0.42 0.00 -0.14 -0.04 0.95 0.36 2kmmA16 GLU 475 H -0.07 0.47 0.27 -0.55 8.60 8.72 2kmmA16 GLU 475 HA 0.15 0.10 0.90 -0.75 4.29 4.69 2kmmA16 GLU 475 HB2 0.03 0.02 -0.12 -0.04 2.09 1.98 2kmmA16 GLU 475 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 2kmmA16 GLU 475 HG2 0.05 0.04 -0.30 -0.04 2.34 2.08 2kmmA16 GLU 475 HG3 0.07 -0.01 0.04 -0.04 2.34 2.41 2kmmA16 VAL 476 H 0.20 0.15 0.10 -0.55 8.24 8.15 2kmmA16 VAL 476 HA 0.06 0.09 0.77 -0.75 4.13 4.30 2kmmA16 VAL 476 HB 0.03 0.09 -0.00 -0.04 2.12 2.20 2kmmA16 VAL 476 HG13 0.17 -0.01 -0.02 -0.04 0.97 1.07 2kmmA16 VAL 476 HG23 0.09 -0.01 0.05 -0.04 0.95 1.03 2kmmA16 LEU 477 H 0.01 0.42 0.17 -0.55 8.37 8.41 2kmmA16 LEU 477 HA 0.01 0.14 0.76 -0.75 4.35 4.50 2kmmA16 LEU 477 HB2 -0.02 -0.08 -0.04 -0.04 1.64 1.46 2kmmA16 LEU 477 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.56 2kmmA16 LEU 477 HG 0.00 -0.01 -0.24 -0.04 1.64 1.35 2kmmA16 LEU 477 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.71 2kmmA16 LEU 477 HD23 0.01 0.03 -0.21 -0.04 0.89 0.67 2kmmA16 SER 478 H -0.01 0.26 0.18 -0.55 8.46 8.34 2kmmA16 SER 478 HA -0.16 0.16 0.95 -0.75 4.49 4.68 2kmmA16 SER 478 HB2 -0.02 0.10 -0.20 -0.04 3.95 3.79 2kmmA16 SER 478 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 2kmmA16 SER 479 H -0.26 0.27 0.15 -0.55 8.46 8.07 2kmmA16 SER 479 HA 0.01 0.14 0.58 -0.75 4.49 4.46 2kmmA16 SER 479 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 2kmmA16 SER 479 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.88 2kmmA16 LYS 480 H 0.16 -0.04 -0.35 -0.55 8.42 7.63 2kmmA16 LYS 480 HA 0.19 -0.10 0.33 -0.75 4.32 3.98 2kmmA16 LYS 480 HB2 0.06 0.24 -0.17 -0.04 1.87 1.96 2kmmA16 LYS 480 HB3 0.05 -0.08 -0.02 -0.04 1.79 1.70 2kmmA16 LYS 480 HG2 0.07 -0.06 -0.03 -0.04 1.46 1.40 2kmmA16 LYS 480 HG3 0.06 0.07 -0.25 -0.04 1.46 1.30 2kmmA16 LYS 480 HD2 0.03 0.06 -0.08 -0.04 1.69 1.66 2kmmA16 LYS 480 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2kmmA16 LYS 480 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2kmmA16 LYS 480 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 2kmmA16 SER 481 H -0.09 0.07 0.06 -0.55 8.46 7.95 2kmmA16 SER 481 HA 0.01 0.15 0.34 -0.75 4.49 4.24 2kmmA16 SER 481 HB2 -0.10 0.09 0.02 -0.04 3.95 3.92 2kmmA16 SER 481 HB3 -0.38 0.00 0.08 -0.04 3.93 3.59 2kmmA16 LEU 482 H -0.01 -0.05 -0.19 -0.55 8.37 7.58 2kmmA16 LEU 482 HA 0.01 -0.06 0.24 -0.75 4.35 3.79 2kmmA16 LEU 482 HB2 0.01 0.28 -0.01 -0.04 1.64 1.88 2kmmA16 LEU 482 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 2kmmA16 LEU 482 HG 0.03 0.11 -0.50 -0.04 1.64 1.24 2kmmA16 LEU 482 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2kmmA16 LEU 482 HD23 0.02 -0.04 -0.02 -0.04 0.89 0.81 2kmmA16 GLU 483 H -0.01 -0.01 -0.36 -0.55 8.60 7.67 2kmmA16 GLU 483 HA 0.01 0.11 0.66 -0.75 4.29 4.32 2kmmA16 GLU 483 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 2kmmA16 GLU 483 HB3 0.00 0.14 -0.10 -0.04 1.99 1.99 2kmmA16 GLU 483 HG2 -0.03 -0.05 -0.45 -0.04 2.34 1.78 2kmmA16 GLU 483 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2kmmA16 HIS 484 H 0.07 0.14 -0.04 -0.55 8.41 8.04 2kmmA16 HIS 484 HA -0.15 0.06 0.40 -0.75 4.63 4.19 2kmmA16 HIS 484 HB2 -0.04 -0.04 0.07 -0.04 3.26 3.22 2kmmA16 HIS 484 HB3 -0.03 -0.01 0.06 -0.04 3.20 3.18 2kmmA16 HIS 484 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 2kmmA16 HIS 484 HE1 0.04 0.01 -0.03 -0.04 7.75 7.73 2kmmA16 HIS 485 H 0.10 -0.02 -0.14 -0.55 8.41 7.80 2kmmA16 HIS 485 HA -0.03 -0.00 0.39 -0.75 4.63 4.24 2kmmA16 HIS 485 HB2 0.01 -0.03 0.07 -0.04 3.26 3.27 2kmmA16 HIS 485 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.15 2kmmA16 HIS 485 HD2 0.02 -0.04 -0.27 -0.04 6.97 6.64 2kmmA16 HIS 485 HE1 0.05 -0.02 0.01 -0.04 7.75 7.74 2kmmA16 HIS 486 H -0.47 0.10 0.23 -0.55 8.41 7.72 2kmmA16 HIS 486 HA -0.06 0.17 0.83 -0.75 4.63 4.82 2kmmA16 HIS 486 HB2 -0.26 -0.03 0.15 -0.04 3.26 3.09 2kmmA16 HIS 486 HB3 -0.40 -0.04 0.08 -0.04 3.20 2.79 2kmmA16 HIS 486 HD2 -0.24 -0.09 0.06 -0.04 6.97 6.67 2kmmA16 HIS 486 HE1 -0.05 -0.06 -0.02 -0.04 7.75 7.57 2kmmA16 HIS 487 H 0.25 0.18 0.05 -0.55 8.41 8.35 2kmmA16 HIS 487 HA -0.05 0.17 0.71 -0.75 4.63 4.71 2kmmA16 HIS 487 HB2 0.10 0.04 -0.18 -0.04 3.26 3.18 2kmmA16 HIS 487 HB3 0.11 0.00 0.06 -0.04 3.20 3.33 2kmmA16 HIS 487 HD2 0.10 0.04 0.05 -0.04 6.97 7.11 2kmmA16 HIS 487 HE1 0.05 -0.01 0.02 -0.04 7.75 7.76 2kmmA16 HIS 488 H -0.33 0.23 0.03 -0.55 8.41 7.80 2kmmA16 HIS 488 HA -0.10 0.13 0.63 -0.75 4.63 4.53 2kmmA16 HIS 488 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.27 2kmmA16 HIS 488 HB3 0.01 0.09 -0.14 -0.04 3.20 3.12 2kmmA16 HIS 488 HD2 -0.06 0.06 -0.22 -0.04 6.97 6.70 2kmmA16 HIS 488 HE1 0.22 0.07 0.01 -0.04 7.75 8.01 2kmmA16 HIS 489 H 0.10 0.14 0.05 -0.55 8.41 8.16 2kmmA16 HIS 489 HA -0.06 0.13 0.29 -0.75 4.63 4.24 2kmmA16 HIS 489 HB2 -0.13 0.17 -0.24 -0.04 3.26 3.02 2kmmA16 HIS 489 HB3 -0.07 -0.01 -0.09 -0.04 3.20 2.99 2kmmA16 HIS 489 HD2 -0.10 0.03 0.05 -0.04 6.97 6.90 2kmmA16 HIS 489 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68