============================================================================= 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 5.226 7.445 6.917 -99.200 -91.000 PHE 24 1.000 -1.937 1.273 2.225 -99.200 -91.000 TYR 26 0.840 -8.107 -7.272 1.005 -99.200 -91.000 HIS 29 0.900 -11.032 2.991 3.576 -99.200 -91.000 HIS 35 0.900 -15.824 -2.155 -5.196 -99.200 -91.000 HIS 43 0.900 4.593 11.119 -6.017 -99.200 -91.000 TYR 50 0.840 6.521 -2.468 -5.297 -99.200 -91.000 HIS 68 0.900 -13.148 15.234 -8.774 -99.200 -91.000 HIS 69 0.900 -19.268 18.505 -12.707 -99.200 -91.000 HIS 70 0.900 -11.471 21.379 -10.588 -99.200 -91.000 HIS 71 0.900 -18.644 28.067 -13.087 -99.200 -91.000 HIS 72 0.900 -10.900 28.638 -15.815 -99.200 -91.000 HIS 73 0.900 -16.614 29.682 -19.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA4 MET 417 HA -0.00 -0.00 0.16 -0.75 4.52 3.92 2kmmA4 MET 417 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.24 2kmmA4 MET 417 HB3 -0.00 -0.00 0.08 -0.04 2.03 2.06 2kmmA4 MET 417 HG2 -0.01 -0.05 -0.04 -0.04 2.63 2.50 2kmmA4 MET 417 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2kmmA4 MET 417 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2kmmA4 GLU 418 H -0.01 0.12 0.08 -0.55 8.60 8.25 2kmmA4 GLU 418 HA -0.01 0.02 0.56 -0.75 4.29 4.10 2kmmA4 GLU 418 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.99 2kmmA4 GLU 418 HB3 -0.01 0.15 -0.01 -0.04 1.99 2.08 2kmmA4 GLU 418 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.17 2kmmA4 GLU 418 HG3 -0.00 -0.12 -0.01 -0.04 2.34 2.16 2kmmA4 VAL 419 H -0.01 0.42 0.13 -0.55 8.24 8.23 2kmmA4 VAL 419 HA -0.02 0.12 0.88 -0.75 4.13 4.36 2kmmA4 VAL 419 HB -0.02 -0.04 -0.18 -0.04 2.12 1.85 2kmmA4 VAL 419 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 2kmmA4 VAL 419 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.85 2kmmA4 MET 420 H -0.04 0.12 0.15 -0.55 8.47 8.16 2kmmA4 MET 420 HA -0.10 0.21 0.87 -0.75 4.52 4.75 2kmmA4 MET 420 HB2 -0.08 -0.00 -0.01 -0.04 2.15 2.02 2kmmA4 MET 420 HB3 -0.13 -0.06 0.08 -0.04 2.03 1.88 2kmmA4 MET 420 HG2 -0.47 0.12 -0.14 -0.04 2.63 2.10 2kmmA4 MET 420 HG3 -0.18 -0.01 -0.19 -0.04 2.56 2.15 2kmmA4 MET 420 HE3 -0.16 -0.00 -0.08 -0.04 2.10 1.81 2kmmA4 VAL 421 H -0.18 0.61 0.35 -0.55 8.24 8.48 2kmmA4 VAL 421 HA -0.11 0.23 0.89 -0.75 4.13 4.39 2kmmA4 VAL 421 HB -0.31 -0.02 0.06 -0.04 2.12 1.82 2kmmA4 VAL 421 HG13 -0.13 0.02 -0.28 -0.04 0.97 0.54 2kmmA4 VAL 421 HG23 -0.17 0.03 -0.06 -0.04 0.95 0.71 2kmmA4 PHE 422 H 0.07 0.30 0.22 -0.55 8.34 8.38 2kmmA4 PHE 422 HA 0.02 0.27 0.99 -0.75 4.62 5.14 2kmmA4 PHE 422 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.13 2kmmA4 PHE 422 HB3 0.01 0.07 -0.01 -0.04 3.06 3.08 2kmmA4 PHE 422 HD2 0.00 0.07 -0.14 -0.04 7.28 7.17 2kmmA4 PHE 422 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 2kmmA4 PHE 422 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2kmmA4 THR 423 H 0.17 0.37 0.22 -0.55 8.28 8.49 2kmmA4 THR 423 HA 0.19 0.33 0.85 -0.75 4.39 5.00 2kmmA4 THR 423 HB 0.33 0.09 0.10 -0.04 4.32 4.80 2kmmA4 THR 423 HG23 0.16 0.04 -0.03 -0.04 1.22 1.35 2kmmA4 PRO 424 HA 0.06 0.12 0.39 -0.51 4.44 4.50 2kmmA4 PRO 424 HB2 0.05 0.05 0.03 -0.04 2.28 2.37 2kmmA4 PRO 424 HB3 0.04 0.04 0.12 -0.04 2.02 2.19 2kmmA4 PRO 424 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 2kmmA4 PRO 424 HG3 0.07 0.06 0.11 -0.04 2.03 2.24 2kmmA4 PRO 424 HD2 0.17 0.07 0.29 -0.04 3.68 4.16 2kmmA4 PRO 424 HD3 0.12 0.29 0.29 -0.04 3.65 4.31 2kmmA4 LYS 425 H 0.10 0.02 -0.46 -0.55 8.42 7.53 2kmmA4 LYS 425 HA 0.05 0.18 0.57 -0.75 4.32 4.37 2kmmA4 LYS 425 HB2 0.07 -0.08 0.02 -0.04 1.87 1.84 2kmmA4 LYS 425 HB3 0.05 0.05 0.08 -0.04 1.79 1.93 2kmmA4 LYS 425 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 2kmmA4 LYS 425 HG3 0.07 -0.07 -0.03 -0.04 1.46 1.39 2kmmA4 LYS 425 HD2 0.07 -0.00 -0.00 -0.04 1.69 1.71 2kmmA4 LYS 425 HD3 0.05 0.02 0.00 -0.04 1.68 1.72 2kmmA4 LYS 425 HE2 0.10 0.01 -0.01 -0.04 2.99 3.05 2kmmA4 LYS 425 HE3 0.06 0.02 -0.01 -0.04 2.99 3.01 2kmmA4 GLY 426 H 0.10 0.40 -0.35 -0.55 8.43 8.03 2kmmA4 GLY 426 HA2 0.13 0.05 0.28 -0.51 4.01 3.96 2kmmA4 GLY 426 HA3 0.08 0.12 0.55 -0.51 4.01 4.24 2kmmA4 GLU 427 H 0.10 -0.12 -0.25 -0.55 8.60 7.79 2kmmA4 GLU 427 HA 0.06 0.16 0.58 -0.75 4.29 4.34 2kmmA4 GLU 427 HB2 0.07 -0.10 -0.02 -0.04 2.09 2.00 2kmmA4 GLU 427 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 2kmmA4 GLU 427 HG2 0.05 -0.01 -0.22 -0.04 2.34 2.12 2kmmA4 GLU 427 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 2kmmA4 ILE 428 H 0.01 0.16 0.16 -0.55 8.25 8.03 2kmmA4 ILE 428 HA -0.22 0.24 0.91 -0.75 4.18 4.35 2kmmA4 ILE 428 HB -0.03 -0.03 0.14 -0.04 1.89 1.94 2kmmA4 ILE 428 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.40 2kmmA4 ILE 428 HG13 -0.34 0.02 -0.04 -0.04 1.21 0.81 2kmmA4 ILE 428 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2kmmA4 ILE 428 HD13 0.15 0.03 -0.31 -0.04 0.88 0.70 2kmmA4 LYS 429 H -0.15 0.50 0.23 -0.55 8.42 8.44 2kmmA4 LYS 429 HA -0.00 0.15 0.89 -0.75 4.32 4.60 2kmmA4 LYS 429 HB2 0.17 -0.04 0.03 -0.04 1.87 1.99 2kmmA4 LYS 429 HB3 0.12 0.06 -0.07 -0.04 1.79 1.86 2kmmA4 LYS 429 HG2 0.07 -0.13 -0.68 -0.04 1.46 0.67 2kmmA4 LYS 429 HG3 0.19 -0.02 -0.18 -0.04 1.46 1.40 2kmmA4 LYS 429 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 2kmmA4 LYS 429 HD3 0.01 0.16 -0.01 -0.04 1.68 1.80 2kmmA4 LYS 429 HE2 0.02 -0.10 -0.16 -0.04 2.99 2.71 2kmmA4 LYS 429 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2kmmA4 ARG 430 H -0.01 0.20 0.11 -0.55 8.46 8.21 2kmmA4 ARG 430 HA -0.04 0.16 0.86 -0.75 4.34 4.56 2kmmA4 ARG 430 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.94 2kmmA4 ARG 430 HB3 -0.02 0.03 -0.09 -0.04 1.80 1.68 2kmmA4 ARG 430 HG2 -0.06 0.00 -0.16 -0.04 1.67 1.41 2kmmA4 ARG 430 HG3 -0.05 -0.06 -0.21 -0.04 1.67 1.31 2kmmA4 ARG 430 HD2 -0.03 0.00 -0.08 -0.04 3.22 3.07 2kmmA4 ARG 430 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2kmmA4 LEU 431 H -0.00 0.52 0.25 -0.55 8.37 8.60 2kmmA4 LEU 431 HA 0.03 0.20 0.87 -0.75 4.35 4.69 2kmmA4 LEU 431 HB2 0.03 0.00 -0.03 -0.04 1.64 1.61 2kmmA4 LEU 431 HB3 0.06 -0.03 0.03 -0.04 1.64 1.67 2kmmA4 LEU 431 HG 0.06 0.03 -0.26 -0.04 1.64 1.42 2kmmA4 LEU 431 HD13 0.16 -0.02 -0.16 -0.04 0.93 0.86 2kmmA4 LEU 431 HD23 0.13 0.06 -0.34 -0.04 0.89 0.70 2kmmA4 PRO 432 HA 0.00 0.03 0.37 -0.51 4.44 4.33 2kmmA4 PRO 432 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2kmmA4 PRO 432 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2kmmA4 PRO 432 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 2kmmA4 PRO 432 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2kmmA4 PRO 432 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 2kmmA4 PRO 432 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 2kmmA4 GLN 433 H -0.00 0.11 0.12 -0.55 8.47 8.15 2kmmA4 GLN 433 HA -0.01 -0.00 0.48 -0.75 4.36 4.08 2kmmA4 GLN 433 HB2 -0.01 0.25 0.08 -0.04 2.15 2.43 2kmmA4 GLN 433 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 2kmmA4 GLN 433 HG2 -0.01 -0.03 -0.19 -0.04 2.40 2.13 2kmmA4 GLN 433 HG3 -0.01 -0.00 0.11 -0.04 2.39 2.44 2kmmA4 GLN 433 HE21 -0.01 0.02 0.06 -0.04 6.97 7.00 2kmmA4 GLN 433 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.62 2kmmA4 GLY 434 H -0.02 0.15 0.24 -0.55 8.43 8.25 2kmmA4 GLY 434 HA2 -0.03 0.01 0.37 -0.51 4.01 3.84 2kmmA4 GLY 434 HA3 -0.02 0.08 0.58 -0.51 4.01 4.15 2kmmA4 ALA 435 H -0.01 0.17 -0.09 -0.55 8.40 7.92 2kmmA4 ALA 435 HA 0.02 0.02 0.33 -0.75 4.34 3.95 2kmmA4 ALA 435 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 2kmmA4 THR 436 H 0.06 0.04 0.19 -0.55 8.28 8.02 2kmmA4 THR 436 HA 0.01 0.39 0.86 -0.75 4.39 4.90 2kmmA4 THR 436 HB 0.05 0.11 0.14 -0.04 4.32 4.58 2kmmA4 THR 436 HG23 0.01 0.06 -0.17 -0.04 1.22 1.07 2kmmA4 ALA 437 H 0.10 0.56 0.18 -0.55 8.40 8.70 2kmmA4 ALA 437 HA 0.15 0.02 0.35 -0.75 4.34 4.11 2kmmA4 ALA 437 HB3 0.12 0.04 0.09 -0.04 1.41 1.61 2kmmA4 LEU 438 H 0.09 0.21 -0.26 -0.55 8.37 7.86 2kmmA4 LEU 438 HA -0.01 0.11 0.38 -0.75 4.35 4.07 2kmmA4 LEU 438 HB2 0.12 -0.05 0.03 -0.04 1.64 1.69 2kmmA4 LEU 438 HB3 0.19 0.05 -0.04 -0.04 1.64 1.79 2kmmA4 LEU 438 HG 0.06 0.03 -0.04 -0.04 1.64 1.65 2kmmA4 LEU 438 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 2kmmA4 LEU 438 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 2kmmA4 ASP 439 H 0.13 0.12 -0.25 -0.55 8.40 7.85 2kmmA4 ASP 439 HA 0.27 0.07 0.37 -0.75 4.63 4.59 2kmmA4 ASP 439 HB2 0.12 0.09 0.18 -0.04 2.71 3.06 2kmmA4 ASP 439 HB3 0.11 0.05 0.01 -0.04 2.70 2.83 2kmmA4 PHE 440 H 0.23 0.35 -0.27 -0.55 8.34 8.10 2kmmA4 PHE 440 HA 0.03 0.05 0.33 -0.75 4.62 4.27 2kmmA4 PHE 440 HB2 0.03 0.01 -0.00 -0.04 3.15 3.14 2kmmA4 PHE 440 HB3 0.02 0.12 0.08 -0.04 3.06 3.24 2kmmA4 PHE 440 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 2kmmA4 PHE 440 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.16 2kmmA4 PHE 440 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 2kmmA4 ALA 441 H 0.04 0.49 -0.23 -0.55 8.40 8.15 2kmmA4 ALA 441 HA -0.28 -0.05 0.36 -0.75 4.34 3.62 2kmmA4 ALA 441 HB3 -0.24 0.02 0.09 -0.04 1.41 1.24 2kmmA4 TYR 442 H -0.13 0.39 -0.25 -0.55 8.29 7.76 2kmmA4 TYR 442 HA -0.03 0.08 0.44 -0.75 4.56 4.29 2kmmA4 TYR 442 HB2 -0.01 0.09 0.13 -0.04 3.06 3.23 2kmmA4 TYR 442 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 2kmmA4 TYR 442 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 2kmmA4 TYR 442 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.68 2kmmA4 SER 443 H 0.01 0.36 -0.31 -0.55 8.46 7.97 2kmmA4 SER 443 HA -0.01 -0.02 0.36 -0.75 4.49 4.06 2kmmA4 SER 443 HB2 -0.16 0.10 0.12 -0.04 3.95 3.96 2kmmA4 SER 443 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.80 2kmmA4 LEU 444 H -0.28 0.35 -0.29 -0.55 8.37 7.60 2kmmA4 LEU 444 HA -0.24 -0.01 0.45 -0.75 4.35 3.79 2kmmA4 LEU 444 HB2 0.01 -0.05 0.21 -0.04 1.64 1.76 2kmmA4 LEU 444 HB3 0.09 -0.09 0.04 -0.04 1.64 1.64 2kmmA4 LEU 444 HG -0.86 0.30 0.07 -0.04 1.64 1.10 2kmmA4 LEU 444 HD13 -0.36 -0.03 -0.02 -0.04 0.93 0.48 2kmmA4 LEU 444 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.57 2kmmA4 HIS 445 H 0.12 0.19 0.04 -0.55 8.41 8.22 2kmmA4 HIS 445 HA -0.02 0.25 0.81 -0.75 4.63 4.92 2kmmA4 HIS 445 HB2 -0.03 -0.16 0.07 -0.04 3.26 3.10 2kmmA4 HIS 445 HB3 -0.01 -0.13 0.20 -0.04 3.20 3.22 2kmmA4 HIS 445 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2kmmA4 HIS 445 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.61 2kmmA4 SER 446 H 0.16 -0.05 0.14 -0.55 8.46 8.16 2kmmA4 SER 446 HA 0.15 0.32 0.88 -0.75 4.49 5.09 2kmmA4 SER 446 HB2 0.08 -0.13 0.19 -0.04 3.95 4.04 2kmmA4 SER 446 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 2kmmA4 ASP 447 H 0.08 0.16 0.19 -0.55 8.40 8.29 2kmmA4 ASP 447 HA 0.05 0.15 0.45 -0.75 4.63 4.53 2kmmA4 ASP 447 HB2 0.09 -0.05 0.16 -0.04 2.71 2.87 2kmmA4 ASP 447 HB3 0.23 0.07 0.02 -0.04 2.70 2.98 2kmmA4 LEU 448 H 0.06 -0.00 -0.11 -0.55 8.37 7.77 2kmmA4 LEU 448 HA 0.05 0.10 0.36 -0.75 4.35 4.11 2kmmA4 LEU 448 HB2 -0.15 -0.04 0.10 -0.04 1.64 1.51 2kmmA4 LEU 448 HB3 -0.19 0.03 -0.05 -0.04 1.64 1.39 2kmmA4 LEU 448 HG -0.33 0.04 -0.03 -0.04 1.64 1.28 2kmmA4 LEU 448 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 2kmmA4 LEU 448 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 2kmmA4 GLY 449 H -0.02 0.00 -0.49 -0.55 8.43 7.38 2kmmA4 GLY 449 HA2 -0.12 0.04 0.29 -0.51 4.01 3.71 2kmmA4 GLY 449 HA3 -0.21 0.13 0.03 -0.51 4.01 3.45 2kmmA4 ASP 450 H -0.09 0.37 -0.33 -0.55 8.40 7.80 2kmmA4 ASP 450 HA -0.15 0.04 0.42 -0.75 4.63 4.18 2kmmA4 ASP 450 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 2kmmA4 ASP 450 HB3 -0.25 0.05 0.15 -0.04 2.70 2.60 2kmmA4 HIS 451 H -0.04 0.43 -0.31 -0.55 8.41 7.93 2kmmA4 HIS 451 HA -0.02 0.08 0.45 -0.75 4.63 4.39 2kmmA4 HIS 451 HB2 -0.04 0.07 0.16 -0.04 3.26 3.40 2kmmA4 HIS 451 HB3 -0.03 -0.15 0.22 -0.04 3.20 3.20 2kmmA4 HIS 451 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 2kmmA4 HIS 451 HE1 -0.00 -0.08 -0.00 -0.04 7.75 7.62 2kmmA4 CYS 452 H -0.05 0.31 -1.22 -0.55 8.50 6.99 2kmmA4 CYS 452 HA 0.00 0.06 0.58 -0.75 4.58 4.46 2kmmA4 CYS 452 HB2 -0.05 -0.03 0.08 -0.04 2.97 2.93 2kmmA4 CYS 452 HB3 -0.06 0.06 0.16 -0.04 2.97 3.08 2kmmA4 ILE 453 H 0.01 0.62 0.35 -0.55 8.25 8.67 2kmmA4 ILE 453 HA 0.01 0.12 0.70 -0.75 4.18 4.25 2kmmA4 ILE 453 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 2kmmA4 ILE 453 HG12 0.01 0.12 -0.35 -0.04 1.49 1.23 2kmmA4 ILE 453 HG13 0.00 -0.06 -0.26 -0.04 1.21 0.85 2kmmA4 ILE 453 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2kmmA4 ILE 453 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2kmmA4 GLY 454 H 0.00 0.27 0.07 -0.55 8.43 8.22 2kmmA4 GLY 454 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 2kmmA4 GLY 454 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 2kmmA4 ALA 455 H -0.00 0.30 0.23 -0.55 8.40 8.38 2kmmA4 ALA 455 HA 0.02 0.07 0.95 -0.75 4.34 4.62 2kmmA4 ALA 455 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 2kmmA4 LYS 456 H -0.01 0.61 0.27 -0.55 8.42 8.73 2kmmA4 LYS 456 HA -0.08 0.16 0.91 -0.75 4.32 4.56 2kmmA4 LYS 456 HB2 -0.04 -0.02 -0.18 -0.04 1.87 1.59 2kmmA4 LYS 456 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.69 2kmmA4 LYS 456 HG2 -0.08 -0.10 -0.38 -0.04 1.46 0.85 2kmmA4 LYS 456 HG3 -0.05 0.02 -0.32 -0.04 1.46 1.08 2kmmA4 LYS 456 HD2 -0.03 0.00 -0.15 -0.04 1.69 1.48 2kmmA4 LYS 456 HD3 -0.07 -0.03 -0.14 -0.04 1.68 1.40 2kmmA4 LYS 456 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 2kmmA4 LYS 456 HE3 -0.00 0.01 -0.36 -0.04 2.99 2.59 2kmmA4 VAL 457 H -0.14 0.65 0.20 -0.55 8.24 8.40 2kmmA4 VAL 457 HA -0.09 0.28 1.06 -0.75 4.13 4.62 2kmmA4 VAL 457 HB -0.28 0.04 0.05 -0.04 2.12 1.89 2kmmA4 VAL 457 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 2kmmA4 VAL 457 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.64 2kmmA4 ASN 458 H -0.06 0.39 0.23 -0.55 8.53 8.55 2kmmA4 ASN 458 HA 0.06 0.02 0.38 -0.75 4.76 4.46 2kmmA4 ASN 458 HB2 -0.01 0.19 -0.12 -0.04 2.88 2.90 2kmmA4 ASN 458 HB3 0.04 0.02 0.23 -0.04 2.79 3.03 2kmmA4 ASN 458 HD21 0.03 0.04 -0.04 -0.04 7.03 7.03 2kmmA4 ASN 458 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 2kmmA4 HIS 459 H -0.22 0.08 -0.29 -0.55 8.41 7.43 2kmmA4 HIS 459 HA -0.02 -0.02 0.16 -0.75 4.63 4.00 2kmmA4 HIS 459 HB2 -0.02 0.21 -0.19 -0.04 3.26 3.22 2kmmA4 HIS 459 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 2kmmA4 HIS 459 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 2kmmA4 HIS 459 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2kmmA4 LYS 460 H -0.03 0.35 -1.03 -0.55 8.42 7.15 2kmmA4 LYS 460 HA -0.01 0.08 0.89 -0.75 4.32 4.53 2kmmA4 LYS 460 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 2kmmA4 LYS 460 HB3 -0.07 0.09 0.08 -0.04 1.79 1.86 2kmmA4 LYS 460 HG2 -0.07 0.19 -0.15 -0.04 1.46 1.39 2kmmA4 LYS 460 HG3 -0.02 -0.07 0.10 -0.04 1.46 1.42 2kmmA4 LYS 460 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2kmmA4 LYS 460 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2kmmA4 LYS 460 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 2kmmA4 LYS 460 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2kmmA4 LEU 461 H -0.03 0.12 0.14 -0.55 8.37 8.05 2kmmA4 LEU 461 HA -0.06 0.07 0.57 -0.75 4.35 4.17 2kmmA4 LEU 461 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.69 2kmmA4 LEU 461 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.69 2kmmA4 LEU 461 HG -0.03 -0.01 -0.28 -0.04 1.64 1.27 2kmmA4 LEU 461 HD13 -0.03 0.00 0.13 -0.04 0.93 0.99 2kmmA4 LEU 461 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2kmmA4 VAL 462 H -0.10 0.43 0.35 -0.55 8.24 8.37 2kmmA4 VAL 462 HA -0.14 0.15 0.78 -0.75 4.13 4.17 2kmmA4 VAL 462 HB -0.66 0.00 0.01 -0.04 2.12 1.43 2kmmA4 VAL 462 HG13 -0.62 0.02 -0.23 -0.04 0.97 0.10 2kmmA4 VAL 462 HG23 -0.28 -0.02 -0.09 -0.04 0.95 0.52 2kmmA4 PRO 463 HA 0.02 0.11 0.45 -0.51 4.44 4.51 2kmmA4 PRO 463 HB2 0.07 -0.12 0.01 -0.04 2.28 2.19 2kmmA4 PRO 463 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2kmmA4 PRO 463 HG2 0.17 -0.02 -0.03 -0.04 2.03 2.12 2kmmA4 PRO 463 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 2kmmA4 PRO 463 HD2 0.04 0.12 0.21 -0.04 3.68 4.02 2kmmA4 PRO 463 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 2kmmA4 LEU 464 H 0.04 0.19 0.17 -0.55 8.37 8.23 2kmmA4 LEU 464 HA 0.06 0.11 0.40 -0.75 4.35 4.17 2kmmA4 LEU 464 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 2kmmA4 LEU 464 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 2kmmA4 LEU 464 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 2kmmA4 LEU 464 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2kmmA4 LEU 464 HD23 0.01 0.04 -0.04 -0.04 0.89 0.85 2kmmA4 SER 465 H 0.06 0.08 -0.14 -0.55 8.46 7.92 2kmmA4 SER 465 HA 0.05 0.07 0.45 -0.75 4.49 4.30 2kmmA4 SER 465 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 2kmmA4 SER 465 HB3 0.04 0.01 -0.03 -0.04 3.93 3.92 2kmmA4 TYR 466 H 0.17 0.19 -1.20 -0.55 8.29 6.90 2kmmA4 TYR 466 HA 0.01 -0.02 0.34 -0.75 4.56 4.14 2kmmA4 TYR 466 HB2 0.01 -0.06 0.03 -0.04 3.06 2.99 2kmmA4 TYR 466 HB3 0.01 0.02 -0.02 -0.04 2.98 2.94 2kmmA4 TYR 466 HD2 -0.00 -0.10 -0.19 -0.04 7.15 6.82 2kmmA4 TYR 466 HE2 -0.01 -0.09 -0.05 -0.04 6.85 6.66 2kmmA4 VAL 467 H -0.64 0.06 0.16 -0.55 8.24 7.27 2kmmA4 VAL 467 HA -0.18 0.22 0.58 -0.75 4.13 4.00 2kmmA4 VAL 467 HB -0.38 -0.08 0.13 -0.04 2.12 1.75 2kmmA4 VAL 467 HG13 -0.14 0.03 -0.08 -0.04 0.97 0.74 2kmmA4 VAL 467 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 2kmmA4 LEU 468 H -0.09 0.40 0.10 -0.55 8.37 8.23 2kmmA4 LEU 468 HA 0.05 0.05 0.40 -0.75 4.35 4.09 2kmmA4 LEU 468 HB2 -0.02 -0.01 -0.14 -0.04 1.64 1.42 2kmmA4 LEU 468 HB3 -0.03 0.02 -0.16 -0.04 1.64 1.43 2kmmA4 LEU 468 HG 0.03 0.02 -0.34 -0.04 1.64 1.31 2kmmA4 LEU 468 HD13 0.03 -0.02 -0.30 -0.04 0.93 0.60 2kmmA4 LEU 468 HD23 0.09 0.00 -0.24 -0.04 0.89 0.70 2kmmA4 ASN 469 H 0.04 0.16 0.09 -0.55 8.53 8.27 2kmmA4 ASN 469 HA -0.01 0.14 0.84 -0.75 4.76 4.96 2kmmA4 ASN 469 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 2kmmA4 ASN 469 HB3 0.02 0.06 0.02 -0.04 2.79 2.86 2kmmA4 ASN 469 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.99 2kmmA4 ASN 469 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 2kmmA4 SER 470 H 0.01 0.12 0.13 -0.55 8.46 8.17 2kmmA4 SER 470 HA 0.01 0.33 0.49 -0.75 4.49 4.56 2kmmA4 SER 470 HB2 0.03 0.01 0.16 -0.04 3.95 4.10 2kmmA4 SER 470 HB3 0.00 -0.04 0.21 -0.04 3.93 4.07 2kmmA4 GLY 471 H 0.12 0.41 0.24 -0.55 8.43 8.65 2kmmA4 GLY 471 HA2 0.25 -0.02 0.37 -0.51 4.01 4.10 2kmmA4 GLY 471 HA3 0.09 0.11 0.61 -0.51 4.01 4.31 2kmmA4 ASP 472 H 0.07 0.28 -0.86 -0.55 8.40 7.34 2kmmA4 ASP 472 HA 0.05 0.01 0.49 -0.75 4.63 4.43 2kmmA4 ASP 472 HB2 0.05 0.17 0.07 -0.04 2.71 2.96 2kmmA4 ASP 472 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 2kmmA4 GLN 473 H 0.03 0.05 0.24 -0.55 8.47 8.24 2kmmA4 GLN 473 HA 0.06 0.11 0.81 -0.75 4.36 4.59 2kmmA4 GLN 473 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 2kmmA4 GLN 473 HB3 -0.02 -0.16 0.16 -0.04 2.02 1.95 2kmmA4 GLN 473 HG2 -0.02 -0.00 -0.24 -0.04 2.40 2.09 2kmmA4 GLN 473 HG3 0.06 0.23 0.01 -0.04 2.39 2.65 2kmmA4 GLN 473 HE21 0.01 0.01 -0.15 -0.04 6.97 6.81 2kmmA4 GLN 473 HE22 0.00 -0.00 -0.08 -0.04 7.69 7.57 2kmmA4 VAL 474 H -0.13 0.46 0.29 -0.55 8.24 8.31 2kmmA4 VAL 474 HA -0.12 0.16 0.94 -0.75 4.13 4.35 2kmmA4 VAL 474 HB -1.08 0.00 0.05 -0.04 2.12 1.06 2kmmA4 VAL 474 HG13 -0.23 -0.02 -0.18 -0.04 0.97 0.50 2kmmA4 VAL 474 HG23 -0.27 0.01 -0.23 -0.04 0.95 0.41 2kmmA4 GLU 475 H -0.03 0.47 0.21 -0.55 8.60 8.71 2kmmA4 GLU 475 HA 0.13 0.10 0.89 -0.75 4.29 4.65 2kmmA4 GLU 475 HB2 -0.02 -0.00 -0.13 -0.04 2.09 1.90 2kmmA4 GLU 475 HB3 -0.04 0.03 0.14 -0.04 1.99 2.08 2kmmA4 GLU 475 HG2 0.02 0.04 -0.30 -0.04 2.34 2.06 2kmmA4 GLU 475 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2kmmA4 VAL 476 H 0.17 0.14 0.10 -0.55 8.24 8.10 2kmmA4 VAL 476 HA 0.06 0.06 0.76 -0.75 4.13 4.26 2kmmA4 VAL 476 HB 0.02 0.10 0.00 -0.04 2.12 2.20 2kmmA4 VAL 476 HG13 0.18 -0.01 -0.05 -0.04 0.97 1.05 2kmmA4 VAL 476 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 2kmmA4 LEU 477 H 0.02 0.58 0.25 -0.55 8.37 8.68 2kmmA4 LEU 477 HA 0.01 0.09 0.71 -0.75 4.35 4.39 2kmmA4 LEU 477 HB2 0.00 -0.08 0.00 -0.04 1.64 1.52 2kmmA4 LEU 477 HB3 0.00 0.09 -0.05 -0.04 1.64 1.64 2kmmA4 LEU 477 HG 0.00 -0.04 -0.27 -0.04 1.64 1.29 2kmmA4 LEU 477 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2kmmA4 LEU 477 HD23 -0.00 0.02 -0.21 -0.04 0.89 0.65 2kmmA4 SER 478 H 0.00 0.15 0.15 -0.55 8.46 8.22 2kmmA4 SER 478 HA 0.01 0.24 0.65 -0.75 4.49 4.64 2kmmA4 SER 478 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2kmmA4 SER 478 HB3 -0.02 0.04 0.05 -0.04 3.93 3.95 2kmmA4 SER 479 H 0.02 0.27 0.24 -0.55 8.46 8.44 2kmmA4 SER 479 HA 0.00 0.13 0.55 -0.75 4.49 4.42 2kmmA4 SER 479 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 2kmmA4 SER 479 HB3 0.04 0.11 0.11 -0.04 3.93 4.14 2kmmA4 LYS 480 H -0.02 -0.06 -0.32 -0.55 8.42 7.46 2kmmA4 LYS 480 HA -0.04 -0.01 0.43 -0.75 4.32 3.95 2kmmA4 LYS 480 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 2kmmA4 LYS 480 HB3 -0.02 0.10 0.00 -0.04 1.79 1.83 2kmmA4 LYS 480 HG2 -0.06 0.02 0.03 -0.04 1.46 1.40 2kmmA4 LYS 480 HG3 -0.05 -0.09 0.05 -0.04 1.46 1.33 2kmmA4 LYS 480 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 2kmmA4 LYS 480 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 2kmmA4 LYS 480 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 2kmmA4 LYS 480 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 2kmmA4 SER 481 H -0.04 0.04 0.19 -0.55 8.46 8.11 2kmmA4 SER 481 HA -0.03 0.08 0.43 -0.75 4.49 4.22 2kmmA4 SER 481 HB2 -0.07 -0.10 0.13 -0.04 3.95 3.87 2kmmA4 SER 481 HB3 -0.05 0.06 0.16 -0.04 3.93 4.06 2kmmA4 LEU 482 H -0.03 0.12 0.16 -0.55 8.37 8.07 2kmmA4 LEU 482 HA 0.08 0.20 0.65 -0.75 4.35 4.52 2kmmA4 LEU 482 HB2 0.03 -0.04 0.04 -0.04 1.64 1.64 2kmmA4 LEU 482 HB3 0.11 -0.00 0.11 -0.04 1.64 1.82 2kmmA4 LEU 482 HG 0.02 0.03 -0.03 -0.04 1.64 1.61 2kmmA4 LEU 482 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2kmmA4 LEU 482 HD23 0.06 0.02 -0.13 -0.04 0.89 0.81 2kmmA4 GLU 483 H -0.15 -0.06 -0.22 -0.55 8.60 7.62 2kmmA4 GLU 483 HA -0.08 0.04 0.44 -0.75 4.29 3.93 2kmmA4 GLU 483 HB2 -0.17 0.03 0.01 -0.04 2.09 1.92 2kmmA4 GLU 483 HB3 -0.10 -0.02 0.09 -0.04 1.99 1.91 2kmmA4 GLU 483 HG2 -0.17 -0.08 -0.01 -0.04 2.34 2.04 2kmmA4 GLU 483 HG3 -0.21 0.04 -0.14 -0.04 2.34 1.97 2kmmA4 HIS 484 H -0.07 0.18 0.23 -0.55 8.41 8.21 2kmmA4 HIS 484 HA -0.10 0.13 0.67 -0.75 4.63 4.58 2kmmA4 HIS 484 HB2 -0.17 -0.02 -0.05 -0.04 3.26 2.99 2kmmA4 HIS 484 HB3 -0.27 -0.02 -0.04 -0.04 3.20 2.83 2kmmA4 HIS 484 HD2 -0.03 -0.08 0.00 -0.04 6.97 6.82 2kmmA4 HIS 484 HE1 0.00 -0.07 -0.05 -0.04 7.75 7.59 2kmmA4 HIS 485 H 0.10 0.20 0.08 -0.55 8.41 8.25 2kmmA4 HIS 485 HA 0.00 0.09 0.81 -0.75 4.63 4.78 2kmmA4 HIS 485 HB2 -0.02 0.04 0.20 -0.04 3.26 3.44 2kmmA4 HIS 485 HB3 0.02 -0.01 0.06 -0.04 3.20 3.23 2kmmA4 HIS 485 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.93 2kmmA4 HIS 485 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.62 2kmmA4 HIS 486 H 0.10 0.24 0.14 -0.55 8.41 8.35 2kmmA4 HIS 486 HA 0.08 0.17 0.60 -0.75 4.63 4.73 2kmmA4 HIS 486 HB2 0.05 -0.01 0.03 -0.04 3.26 3.29 2kmmA4 HIS 486 HB3 0.04 0.04 0.01 -0.04 3.20 3.24 2kmmA4 HIS 486 HD2 0.03 0.05 -0.03 -0.04 6.97 6.97 2kmmA4 HIS 486 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62 2kmmA4 HIS 487 H 0.18 -0.05 -0.16 -0.55 8.41 7.84 2kmmA4 HIS 487 HA 0.01 -0.03 0.30 -0.75 4.63 4.15 2kmmA4 HIS 487 HB2 0.04 -0.03 -0.12 -0.04 3.26 3.12 2kmmA4 HIS 487 HB3 0.05 0.21 -0.06 -0.04 3.20 3.36 2kmmA4 HIS 487 HD2 0.04 0.03 0.09 -0.04 6.97 7.07 2kmmA4 HIS 487 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2kmmA4 HIS 488 H -0.09 0.14 0.01 -0.55 8.41 7.93 2kmmA4 HIS 488 HA -0.28 0.08 0.63 -0.75 4.63 4.30 2kmmA4 HIS 488 HB2 -0.02 0.18 -0.24 -0.04 3.26 3.14 2kmmA4 HIS 488 HB3 -0.03 -0.05 -0.11 -0.04 3.20 2.97 2kmmA4 HIS 488 HD2 -0.02 0.08 -0.17 -0.04 6.97 6.81 2kmmA4 HIS 488 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2kmmA4 HIS 489 H -0.72 0.12 0.03 -0.55 8.41 7.29 2kmmA4 HIS 489 HA -0.19 0.15 0.42 -0.75 4.63 4.26 2kmmA4 HIS 489 HB2 -0.31 0.02 0.09 -0.04 3.26 3.02 2kmmA4 HIS 489 HB3 -0.17 0.03 0.07 -0.04 3.20 3.09 2kmmA4 HIS 489 HD2 -0.17 0.03 -0.00 -0.04 6.97 6.78 2kmmA4 HIS 489 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.60