============================================================================= 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 5.520 7.532 6.451 -99.200 -91.000 PHE 24 1.000 -1.990 1.309 2.367 -99.200 -91.000 TYR 26 0.840 -7.943 -7.404 1.050 -99.200 -91.000 HIS 29 0.900 -11.944 2.458 4.690 -99.200 -91.000 HIS 35 0.900 -15.917 -1.574 -5.095 -99.200 -91.000 HIS 43 0.900 4.417 10.864 -9.026 -99.200 -91.000 TYR 50 0.840 6.922 -2.410 -5.606 -99.200 -91.000 HIS 68 0.900 -10.268 2.360 -18.884 -99.200 -91.000 HIS 69 0.900 -5.066 8.149 -25.318 -99.200 -91.000 HIS 70 0.900 -6.426 7.514 -28.957 -99.200 -91.000 HIS 71 0.900 -1.393 2.974 -29.751 -99.200 -91.000 HIS 72 0.900 -3.952 0.355 -23.824 -99.200 -91.000 HIS 73 0.900 4.577 5.588 -25.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmmA20 MET 417 HA -0.00 -0.06 0.22 -0.75 4.52 3.93 2kmmA20 MET 417 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 2kmmA20 MET 417 HB3 -0.00 -0.05 0.14 -0.04 2.03 2.08 2kmmA20 MET 417 HG2 -0.00 0.04 -0.19 -0.04 2.63 2.44 2kmmA20 MET 417 HG3 -0.00 0.00 -0.01 -0.04 2.56 2.51 2kmmA20 MET 417 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2kmmA20 GLU 418 H -0.00 0.06 0.09 -0.55 8.60 8.19 2kmmA20 GLU 418 HA -0.00 0.07 0.59 -0.75 4.29 4.20 2kmmA20 GLU 418 HB2 -0.01 -0.05 0.02 -0.04 2.09 2.02 2kmmA20 GLU 418 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.90 2kmmA20 GLU 418 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 2kmmA20 GLU 418 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 2kmmA20 VAL 419 H -0.00 0.63 0.23 -0.55 8.24 8.55 2kmmA20 VAL 419 HA -0.01 0.11 0.90 -0.75 4.13 4.38 2kmmA20 VAL 419 HB -0.00 -0.04 -0.13 -0.04 2.12 1.90 2kmmA20 VAL 419 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 2kmmA20 VAL 419 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.89 2kmmA20 MET 420 H -0.02 0.12 0.15 -0.55 8.47 8.17 2kmmA20 MET 420 HA -0.07 0.29 0.91 -0.75 4.52 4.89 2kmmA20 MET 420 HB2 -0.18 0.04 -0.00 -0.04 2.15 1.96 2kmmA20 MET 420 HB3 -0.07 -0.02 -0.01 -0.04 2.03 1.89 2kmmA20 MET 420 HG2 -0.03 -0.13 0.13 -0.04 2.63 2.56 2kmmA20 MET 420 HG3 -0.29 0.04 -0.24 -0.04 2.56 2.03 2kmmA20 MET 420 HE3 -0.15 0.01 -0.07 -0.04 2.10 1.85 2kmmA20 VAL 421 H -0.15 0.55 0.37 -0.55 8.24 8.46 2kmmA20 VAL 421 HA -0.04 0.20 0.88 -0.75 4.13 4.42 2kmmA20 VAL 421 HB -0.26 -0.06 0.03 -0.04 2.12 1.79 2kmmA20 VAL 421 HG13 -0.09 0.03 -0.34 -0.04 0.97 0.53 2kmmA20 VAL 421 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 2kmmA20 PHE 422 H 0.17 0.31 0.27 -0.55 8.34 8.53 2kmmA20 PHE 422 HA 0.01 0.25 0.97 -0.75 4.62 5.10 2kmmA20 PHE 422 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 2kmmA20 PHE 422 HB3 0.00 0.05 -0.02 -0.04 3.06 3.06 2kmmA20 PHE 422 HD2 -0.01 0.12 -0.08 -0.04 7.28 7.27 2kmmA20 PHE 422 HE2 -0.00 -0.05 -0.06 -0.04 7.38 7.23 2kmmA20 PHE 422 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2kmmA20 THR 423 H 0.11 0.56 0.25 -0.55 8.28 8.64 2kmmA20 THR 423 HA 0.19 0.28 0.74 -0.75 4.39 4.84 2kmmA20 THR 423 HB 0.25 0.05 0.12 -0.04 4.32 4.70 2kmmA20 THR 423 HG23 0.23 0.08 -0.12 -0.04 1.22 1.37 2kmmA20 PRO 424 HA 0.07 0.11 0.35 -0.51 4.44 4.46 2kmmA20 PRO 424 HB2 0.06 0.04 0.02 -0.04 2.28 2.37 2kmmA20 PRO 424 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2kmmA20 PRO 424 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 2kmmA20 PRO 424 HG3 0.09 0.04 0.12 -0.04 2.03 2.24 2kmmA20 PRO 424 HD2 0.19 0.06 0.30 -0.04 3.68 4.20 2kmmA20 PRO 424 HD3 0.12 0.32 0.30 -0.04 3.65 4.35 2kmmA20 LYS 425 H 0.09 0.01 -0.68 -0.55 8.42 7.28 2kmmA20 LYS 425 HA 0.05 0.16 0.56 -0.75 4.32 4.34 2kmmA20 LYS 425 HB2 0.06 -0.07 0.01 -0.04 1.87 1.83 2kmmA20 LYS 425 HB3 0.05 0.05 0.10 -0.04 1.79 1.94 2kmmA20 LYS 425 HG2 0.05 0.05 -0.03 -0.04 1.46 1.50 2kmmA20 LYS 425 HG3 0.07 -0.06 -0.04 -0.04 1.46 1.38 2kmmA20 LYS 425 HD2 0.05 0.02 0.00 -0.04 1.69 1.72 2kmmA20 LYS 425 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 2kmmA20 LYS 425 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 2kmmA20 LYS 425 HE3 0.02 0.05 -0.01 -0.04 2.99 3.00 2kmmA20 GLY 426 H 0.09 0.58 -0.29 -0.55 8.43 8.27 2kmmA20 GLY 426 HA2 0.12 0.03 0.28 -0.51 4.01 3.92 2kmmA20 GLY 426 HA3 0.07 0.10 0.54 -0.51 4.01 4.22 2kmmA20 GLU 427 H 0.07 -0.10 -0.36 -0.55 8.60 7.66 2kmmA20 GLU 427 HA 0.03 0.16 0.61 -0.75 4.29 4.33 2kmmA20 GLU 427 HB2 0.04 -0.10 -0.02 -0.04 2.09 1.98 2kmmA20 GLU 427 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2kmmA20 GLU 427 HG2 0.04 0.04 -0.21 -0.04 2.34 2.17 2kmmA20 GLU 427 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2kmmA20 ILE 428 H -0.02 0.17 0.17 -0.55 8.25 8.02 2kmmA20 ILE 428 HA -0.20 0.29 1.02 -0.75 4.18 4.53 2kmmA20 ILE 428 HB -0.08 -0.03 0.13 -0.04 1.89 1.86 2kmmA20 ILE 428 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.33 2kmmA20 ILE 428 HG13 -0.10 -0.01 -0.03 -0.04 1.21 1.02 2kmmA20 ILE 428 HG23 -0.28 0.01 -0.10 -0.04 0.93 0.51 2kmmA20 ILE 428 HD13 -0.35 0.05 -0.25 -0.04 0.88 0.29 2kmmA20 LYS 429 H -0.09 0.45 0.27 -0.55 8.42 8.50 2kmmA20 LYS 429 HA -0.00 0.17 0.90 -0.75 4.32 4.64 2kmmA20 LYS 429 HB2 0.23 -0.06 0.01 -0.04 1.87 2.02 2kmmA20 LYS 429 HB3 0.10 0.07 -0.04 -0.04 1.79 1.88 2kmmA20 LYS 429 HG2 0.08 -0.12 -0.52 -0.04 1.46 0.86 2kmmA20 LYS 429 HG3 0.15 -0.00 -0.16 -0.04 1.46 1.41 2kmmA20 LYS 429 HD2 -0.03 0.06 -0.05 -0.04 1.69 1.63 2kmmA20 LYS 429 HD3 -0.00 0.11 -0.05 -0.04 1.68 1.70 2kmmA20 LYS 429 HE2 -0.01 -0.10 -0.17 -0.04 2.99 2.68 2kmmA20 LYS 429 HE3 -0.08 0.00 -0.12 -0.04 2.99 2.76 2kmmA20 ARG 430 H -0.00 0.19 0.14 -0.55 8.46 8.24 2kmmA20 ARG 430 HA -0.02 0.19 0.85 -0.75 4.34 4.61 2kmmA20 ARG 430 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.93 2kmmA20 ARG 430 HB3 -0.01 0.02 -0.11 -0.04 1.80 1.65 2kmmA20 ARG 430 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.41 2kmmA20 ARG 430 HG3 -0.04 -0.04 -0.24 -0.04 1.67 1.30 2kmmA20 ARG 430 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 2kmmA20 ARG 430 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.07 2kmmA20 LEU 431 H 0.01 0.67 0.28 -0.55 8.37 8.79 2kmmA20 LEU 431 HA 0.03 0.19 0.87 -0.75 4.35 4.70 2kmmA20 LEU 431 HB2 0.03 0.01 0.01 -0.04 1.64 1.64 2kmmA20 LEU 431 HB3 0.05 -0.02 0.01 -0.04 1.64 1.65 2kmmA20 LEU 431 HG 0.08 -0.01 -0.39 -0.04 1.64 1.29 2kmmA20 LEU 431 HD13 0.15 -0.03 -0.18 -0.04 0.93 0.84 2kmmA20 LEU 431 HD23 0.12 0.06 -0.26 -0.04 0.89 0.77 2kmmA20 PRO 432 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2kmmA20 PRO 432 HB2 0.00 0.14 -0.03 -0.04 2.28 2.36 2kmmA20 PRO 432 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2kmmA20 PRO 432 HG2 0.01 0.02 0.00 -0.04 2.03 2.03 2kmmA20 PRO 432 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2kmmA20 PRO 432 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 2kmmA20 PRO 432 HD3 0.01 0.18 0.16 -0.04 3.65 3.97 2kmmA20 GLN 433 H -0.00 0.11 0.11 -0.55 8.47 8.14 2kmmA20 GLN 433 HA -0.01 0.01 0.45 -0.75 4.36 4.06 2kmmA20 GLN 433 HB2 -0.01 0.29 0.17 -0.04 2.15 2.57 2kmmA20 GLN 433 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 2kmmA20 GLN 433 HG2 -0.01 -0.02 -0.15 -0.04 2.40 2.18 2kmmA20 GLN 433 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.43 2kmmA20 GLN 433 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.94 2kmmA20 GLN 433 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.64 2kmmA20 GLY 434 H -0.02 0.14 0.22 -0.55 8.43 8.23 2kmmA20 GLY 434 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.81 2kmmA20 GLY 434 HA3 -0.01 0.09 0.57 -0.51 4.01 4.15 2kmmA20 ALA 435 H -0.01 0.13 -0.08 -0.55 8.40 7.90 2kmmA20 ALA 435 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2kmmA20 ALA 435 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2kmmA20 THR 436 H 0.06 0.04 0.20 -0.55 8.28 8.03 2kmmA20 THR 436 HA 0.02 0.33 0.87 -0.75 4.39 4.86 2kmmA20 THR 436 HB 0.05 0.17 0.14 -0.04 4.32 4.64 2kmmA20 THR 436 HG23 0.01 0.05 -0.20 -0.04 1.22 1.05 2kmmA20 ALA 437 H 0.09 0.56 0.20 -0.55 8.40 8.71 2kmmA20 ALA 437 HA 0.13 0.01 0.34 -0.75 4.34 4.07 2kmmA20 ALA 437 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 2kmmA20 LEU 438 H 0.08 0.19 -0.25 -0.55 8.37 7.85 2kmmA20 LEU 438 HA -0.01 0.11 0.40 -0.75 4.35 4.09 2kmmA20 LEU 438 HB2 0.11 -0.04 0.03 -0.04 1.64 1.71 2kmmA20 LEU 438 HB3 0.19 0.05 -0.03 -0.04 1.64 1.81 2kmmA20 LEU 438 HG 0.06 -0.03 -0.00 -0.04 1.64 1.62 2kmmA20 LEU 438 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 2kmmA20 LEU 438 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2kmmA20 ASP 439 H 0.13 0.12 -0.25 -0.55 8.40 7.85 2kmmA20 ASP 439 HA 0.26 0.06 0.37 -0.75 4.63 4.57 2kmmA20 ASP 439 HB2 0.10 -0.04 0.14 -0.04 2.71 2.87 2kmmA20 ASP 439 HB3 0.12 0.12 0.15 -0.04 2.70 3.04 2kmmA20 PHE 440 H 0.22 0.34 -0.26 -0.55 8.34 8.09 2kmmA20 PHE 440 HA 0.01 0.04 0.32 -0.75 4.62 4.24 2kmmA20 PHE 440 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.12 2kmmA20 PHE 440 HB3 0.01 0.13 0.07 -0.04 3.06 3.23 2kmmA20 PHE 440 HD2 -0.00 0.02 -0.15 -0.04 7.28 7.10 2kmmA20 PHE 440 HE2 -0.01 -0.03 -0.14 -0.04 7.38 7.16 2kmmA20 PHE 440 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 2kmmA20 ALA 441 H 0.05 0.47 -0.21 -0.55 8.40 8.16 2kmmA20 ALA 441 HA -0.25 -0.05 0.37 -0.75 4.34 3.66 2kmmA20 ALA 441 HB3 -0.22 0.03 0.14 -0.04 1.41 1.31 2kmmA20 TYR 442 H -0.13 0.42 -0.23 -0.55 8.29 7.80 2kmmA20 TYR 442 HA -0.06 0.13 0.44 -0.75 4.56 4.32 2kmmA20 TYR 442 HB2 -0.03 0.12 0.13 -0.04 3.06 3.23 2kmmA20 TYR 442 HB3 -0.04 -0.05 -0.02 -0.04 2.98 2.83 2kmmA20 TYR 442 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 2kmmA20 TYR 442 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.68 2kmmA20 SER 443 H -0.05 0.37 -0.29 -0.55 8.46 7.95 2kmmA20 SER 443 HA -0.06 -0.02 0.34 -0.75 4.49 3.99 2kmmA20 SER 443 HB2 -0.08 -0.08 0.05 -0.04 3.95 3.79 2kmmA20 SER 443 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2kmmA20 LEU 444 H -0.38 0.34 -0.43 -0.55 8.37 7.36 2kmmA20 LEU 444 HA -0.46 -0.00 0.48 -0.75 4.35 3.62 2kmmA20 LEU 444 HB2 -0.30 0.04 0.24 -0.04 1.64 1.57 2kmmA20 LEU 444 HB3 -0.37 -0.10 0.03 -0.04 1.64 1.16 2kmmA20 LEU 444 HG -0.94 0.28 0.04 -0.04 1.64 0.97 2kmmA20 LEU 444 HD13 -0.27 -0.04 -0.03 -0.04 0.93 0.56 2kmmA20 LEU 444 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.40 2kmmA20 HIS 445 H -0.17 0.33 0.15 -0.55 8.41 8.18 2kmmA20 HIS 445 HA -0.02 0.24 0.71 -0.75 4.63 4.81 2kmmA20 HIS 445 HB2 -0.03 -0.14 -0.01 -0.04 3.26 3.04 2kmmA20 HIS 445 HB3 -0.01 -0.22 0.19 -0.04 3.20 3.12 2kmmA20 HIS 445 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.74 2kmmA20 HIS 445 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 2kmmA20 SER 446 H 0.13 0.07 0.18 -0.55 8.46 8.29 2kmmA20 SER 446 HA 0.10 0.28 0.82 -0.75 4.49 4.94 2kmmA20 SER 446 HB2 0.08 0.10 0.05 -0.04 3.95 4.14 2kmmA20 SER 446 HB3 0.05 -0.10 0.18 -0.04 3.93 4.02 2kmmA20 ASP 447 H 0.05 0.09 0.17 -0.55 8.40 8.16 2kmmA20 ASP 447 HA -0.05 0.15 0.42 -0.75 4.63 4.40 2kmmA20 ASP 447 HB2 0.19 0.08 0.01 -0.04 2.71 2.95 2kmmA20 ASP 447 HB3 0.06 0.05 0.13 -0.04 2.70 2.90 2kmmA20 LEU 448 H 0.08 0.03 -0.13 -0.55 8.37 7.80 2kmmA20 LEU 448 HA 0.14 0.11 0.33 -0.75 4.35 4.17 2kmmA20 LEU 448 HB2 0.06 -0.03 0.05 -0.04 1.64 1.67 2kmmA20 LEU 448 HB3 0.11 0.04 -0.10 -0.04 1.64 1.65 2kmmA20 LEU 448 HG 0.08 0.03 -0.07 -0.04 1.64 1.64 2kmmA20 LEU 448 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 2kmmA20 LEU 448 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2kmmA20 GLY 449 H 0.00 -0.02 -0.63 -0.55 8.43 7.23 2kmmA20 GLY 449 HA2 -0.12 0.02 0.32 -0.51 4.01 3.72 2kmmA20 GLY 449 HA3 -0.22 0.20 0.10 -0.51 4.01 3.58 2kmmA20 ASP 450 H -0.12 0.52 -0.27 -0.55 8.40 7.98 2kmmA20 ASP 450 HA -0.13 0.04 0.46 -0.75 4.63 4.24 2kmmA20 ASP 450 HB2 -0.10 0.02 0.12 -0.04 2.71 2.71 2kmmA20 ASP 450 HB3 -0.37 0.03 0.09 -0.04 2.70 2.42 2kmmA20 HIS 451 H -0.10 0.31 -0.49 -0.55 8.41 7.58 2kmmA20 HIS 451 HA -0.00 0.09 0.55 -0.75 4.63 4.51 2kmmA20 HIS 451 HB2 -0.01 0.06 0.13 -0.04 3.26 3.40 2kmmA20 HIS 451 HB3 -0.00 -0.17 0.19 -0.04 3.20 3.18 2kmmA20 HIS 451 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 2kmmA20 HIS 451 HE1 0.00 -0.09 -0.02 -0.04 7.75 7.60 2kmmA20 CYS 452 H -0.03 0.28 -0.90 -0.55 8.50 7.30 2kmmA20 CYS 452 HA 0.03 0.20 0.74 -0.75 4.58 4.80 2kmmA20 CYS 452 HB2 -0.06 0.17 0.22 -0.04 2.97 3.26 2kmmA20 CYS 452 HB3 -0.01 -0.08 0.08 -0.04 2.97 2.92 2kmmA20 ILE 453 H 0.03 0.29 0.21 -0.55 8.25 8.23 2kmmA20 ILE 453 HA 0.03 0.17 0.72 -0.75 4.18 4.34 2kmmA20 ILE 453 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 2kmmA20 ILE 453 HG12 0.03 -0.02 -0.21 -0.04 1.49 1.24 2kmmA20 ILE 453 HG13 0.02 -0.01 -0.35 -0.04 1.21 0.83 2kmmA20 ILE 453 HG23 0.06 0.04 -0.08 -0.04 0.93 0.90 2kmmA20 ILE 453 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 2kmmA20 GLY 454 H 0.02 0.25 0.02 -0.55 8.43 8.17 2kmmA20 GLY 454 HA2 0.01 0.08 0.43 -0.51 4.01 4.01 2kmmA20 GLY 454 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2kmmA20 ALA 455 H -0.00 0.31 0.22 -0.55 8.40 8.38 2kmmA20 ALA 455 HA 0.02 0.08 0.82 -0.75 4.34 4.51 2kmmA20 ALA 455 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 2kmmA20 LYS 456 H -0.01 0.50 0.28 -0.55 8.42 8.64 2kmmA20 LYS 456 HA -0.09 0.17 0.92 -0.75 4.32 4.57 2kmmA20 LYS 456 HB2 -0.07 -0.02 -0.20 -0.04 1.87 1.54 2kmmA20 LYS 456 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.68 2kmmA20 LYS 456 HG2 -0.11 -0.11 -0.43 -0.04 1.46 0.76 2kmmA20 LYS 456 HG3 -0.13 0.06 -0.54 -0.04 1.46 0.81 2kmmA20 LYS 456 HD2 -0.16 -0.04 -0.17 -0.04 1.69 1.27 2kmmA20 LYS 456 HD3 -0.35 0.12 -0.38 -0.04 1.68 1.03 2kmmA20 LYS 456 HE2 -0.18 0.02 -0.12 -0.04 2.99 2.67 2kmmA20 LYS 456 HE3 -0.12 -0.00 -0.16 -0.04 2.99 2.67 2kmmA20 VAL 457 H -0.14 0.62 0.21 -0.55 8.24 8.38 2kmmA20 VAL 457 HA -0.04 0.32 1.08 -0.75 4.13 4.73 2kmmA20 VAL 457 HB -0.22 0.06 0.06 -0.04 2.12 1.98 2kmmA20 VAL 457 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2kmmA20 VAL 457 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 2kmmA20 ASN 458 H -0.01 0.60 0.34 -0.55 8.53 8.91 2kmmA20 ASN 458 HA 0.02 -0.00 0.42 -0.75 4.76 4.44 2kmmA20 ASN 458 HB2 0.01 -0.08 -0.04 -0.04 2.88 2.73 2kmmA20 ASN 458 HB3 -0.00 0.19 0.13 -0.04 2.79 3.07 2kmmA20 ASN 458 HD21 -0.00 -0.08 0.10 -0.04 7.03 7.00 2kmmA20 ASN 458 HD22 -0.01 0.04 0.03 -0.04 7.74 7.75 2kmmA20 HIS 459 H 0.03 0.11 -0.25 -0.55 8.41 7.75 2kmmA20 HIS 459 HA -0.03 -0.02 0.17 -0.75 4.63 4.00 2kmmA20 HIS 459 HB2 -0.03 -0.07 -0.14 -0.04 3.26 2.99 2kmmA20 HIS 459 HB3 -0.03 0.23 -0.02 -0.04 3.20 3.33 2kmmA20 HIS 459 HD2 -0.02 -0.02 -0.00 -0.04 6.97 6.89 2kmmA20 HIS 459 HE1 -0.02 -0.01 0.04 -0.04 7.75 7.71 2kmmA20 LYS 460 H -0.04 0.32 -1.00 -0.55 8.42 7.14 2kmmA20 LYS 460 HA -0.07 0.09 0.88 -0.75 4.32 4.46 2kmmA20 LYS 460 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.85 2kmmA20 LYS 460 HB3 -0.09 0.12 0.10 -0.04 1.79 1.88 2kmmA20 LYS 460 HG2 -0.11 0.18 -0.16 -0.04 1.46 1.33 2kmmA20 LYS 460 HG3 -0.04 -0.07 0.09 -0.04 1.46 1.40 2kmmA20 LYS 460 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 2kmmA20 LYS 460 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2kmmA20 LYS 460 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 2kmmA20 LYS 460 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 2kmmA20 LEU 461 H -0.10 0.13 0.14 -0.55 8.37 8.00 2kmmA20 LEU 461 HA -0.11 0.04 0.54 -0.75 4.35 4.07 2kmmA20 LEU 461 HB2 -0.08 -0.00 0.11 -0.04 1.64 1.64 2kmmA20 LEU 461 HB3 -0.06 -0.01 0.14 -0.04 1.64 1.67 2kmmA20 LEU 461 HG -0.06 -0.00 -0.28 -0.04 1.64 1.26 2kmmA20 LEU 461 HD13 -0.05 -0.00 0.11 -0.04 0.93 0.94 2kmmA20 LEU 461 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 2kmmA20 VAL 462 H -0.12 0.37 0.36 -0.55 8.24 8.31 2kmmA20 VAL 462 HA -0.17 0.14 0.73 -0.75 4.13 4.07 2kmmA20 VAL 462 HB -0.66 0.01 0.00 -0.04 2.12 1.44 2kmmA20 VAL 462 HG13 -0.75 0.02 -0.22 -0.04 0.97 -0.03 2kmmA20 VAL 462 HG23 -0.27 -0.00 -0.07 -0.04 0.95 0.57 2kmmA20 PRO 463 HA 0.02 0.11 0.46 -0.51 4.44 4.51 2kmmA20 PRO 463 HB2 0.06 -0.12 0.02 -0.04 2.28 2.19 2kmmA20 PRO 463 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2kmmA20 PRO 463 HG2 0.16 -0.01 -0.05 -0.04 2.03 2.08 2kmmA20 PRO 463 HG3 0.07 0.10 0.04 -0.04 2.03 2.19 2kmmA20 PRO 463 HD2 0.00 0.12 0.21 -0.04 3.68 3.98 2kmmA20 PRO 463 HD3 -0.01 0.18 0.15 -0.04 3.65 3.94 2kmmA20 LEU 464 H 0.04 0.19 0.17 -0.55 8.37 8.22 2kmmA20 LEU 464 HA 0.06 0.10 0.41 -0.75 4.35 4.16 2kmmA20 LEU 464 HB2 0.04 -0.01 0.14 -0.04 1.64 1.76 2kmmA20 LEU 464 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 2kmmA20 LEU 464 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2kmmA20 LEU 464 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 2kmmA20 LEU 464 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 2kmmA20 SER 465 H 0.06 0.07 -0.16 -0.55 8.46 7.88 2kmmA20 SER 465 HA 0.05 0.08 0.41 -0.75 4.49 4.27 2kmmA20 SER 465 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2kmmA20 SER 465 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2kmmA20 TYR 466 H 0.17 0.21 -1.23 -0.55 8.29 6.89 2kmmA20 TYR 466 HA 0.01 -0.01 0.39 -0.75 4.56 4.20 2kmmA20 TYR 466 HB2 0.00 -0.06 0.02 -0.04 3.06 2.98 2kmmA20 TYR 466 HB3 0.00 0.02 -0.03 -0.04 2.98 2.93 2kmmA20 TYR 466 HD2 -0.00 -0.09 -0.19 -0.04 7.15 6.83 2kmmA20 TYR 466 HE2 -0.01 -0.08 -0.04 -0.04 6.85 6.68 2kmmA20 VAL 467 H -0.65 0.07 0.15 -0.55 8.24 7.26 2kmmA20 VAL 467 HA -0.16 0.18 0.57 -0.75 4.13 3.97 2kmmA20 VAL 467 HB -0.38 -0.07 0.12 -0.04 2.12 1.76 2kmmA20 VAL 467 HG13 -0.12 0.04 -0.08 -0.04 0.97 0.76 2kmmA20 VAL 467 HG23 -0.13 0.01 0.03 -0.04 0.95 0.83 2kmmA20 LEU 468 H -0.07 0.39 0.13 -0.55 8.37 8.28 2kmmA20 LEU 468 HA 0.06 0.03 0.39 -0.75 4.35 4.07 2kmmA20 LEU 468 HB2 -0.01 0.01 -0.13 -0.04 1.64 1.47 2kmmA20 LEU 468 HB3 -0.02 0.00 -0.16 -0.04 1.64 1.43 2kmmA20 LEU 468 HG 0.03 0.01 -0.31 -0.04 1.64 1.33 2kmmA20 LEU 468 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.62 2kmmA20 LEU 468 HD23 0.07 -0.00 -0.23 -0.04 0.89 0.69 2kmmA20 ASN 469 H 0.05 0.12 0.09 -0.55 8.53 8.24 2kmmA20 ASN 469 HA -0.00 0.15 0.83 -0.75 4.76 4.98 2kmmA20 ASN 469 HB2 0.06 -0.06 0.02 -0.04 2.88 2.87 2kmmA20 ASN 469 HB3 0.03 0.07 0.00 -0.04 2.79 2.85 2kmmA20 ASN 469 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.98 2kmmA20 ASN 469 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 2kmmA20 SER 470 H 0.02 0.13 0.13 -0.55 8.46 8.19 2kmmA20 SER 470 HA 0.04 0.37 0.58 -0.75 4.49 4.72 2kmmA20 SER 470 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2kmmA20 SER 470 HB3 0.05 0.02 0.11 -0.04 3.93 4.06 2kmmA20 GLY 471 H 0.20 0.31 0.23 -0.55 8.43 8.63 2kmmA20 GLY 471 HA2 0.22 -0.01 0.36 -0.51 4.01 4.07 2kmmA20 GLY 471 HA3 0.08 0.14 0.69 -0.51 4.01 4.41 2kmmA20 ASP 472 H 0.09 0.24 -0.50 -0.55 8.40 7.69 2kmmA20 ASP 472 HA 0.02 0.12 0.58 -0.75 4.63 4.59 2kmmA20 ASP 472 HB2 0.04 -0.11 0.08 -0.04 2.71 2.67 2kmmA20 ASP 472 HB3 0.05 0.05 -0.03 -0.04 2.70 2.73 2kmmA20 GLN 473 H 0.01 0.05 0.24 -0.55 8.47 8.23 2kmmA20 GLN 473 HA 0.08 0.18 1.01 -0.75 4.36 4.87 2kmmA20 GLN 473 HB2 -0.00 0.06 0.02 -0.04 2.15 2.20 2kmmA20 GLN 473 HB3 0.01 -0.16 0.17 -0.04 2.02 2.00 2kmmA20 GLN 473 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 2kmmA20 GLN 473 HG3 0.08 0.22 0.02 -0.04 2.39 2.67 2kmmA20 GLN 473 HE21 0.06 0.05 -0.22 -0.04 6.97 6.83 2kmmA20 GLN 473 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 2kmmA20 VAL 474 H -0.13 0.34 0.21 -0.55 8.24 8.11 2kmmA20 VAL 474 HA -0.12 0.19 0.93 -0.75 4.13 4.37 2kmmA20 VAL 474 HB -1.14 0.00 0.05 -0.04 2.12 0.99 2kmmA20 VAL 474 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.43 2kmmA20 VAL 474 HG23 -0.30 -0.00 -0.16 -0.04 0.95 0.45 2kmmA20 GLU 475 H -0.02 0.54 0.28 -0.55 8.60 8.85 2kmmA20 GLU 475 HA 0.12 0.11 0.88 -0.75 4.29 4.65 2kmmA20 GLU 475 HB2 0.03 0.01 -0.14 -0.04 2.09 1.96 2kmmA20 GLU 475 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2kmmA20 GLU 475 HG2 0.04 0.03 -0.35 -0.04 2.34 2.02 2kmmA20 GLU 475 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 2kmmA20 VAL 476 H 0.17 0.15 0.09 -0.55 8.24 8.11 2kmmA20 VAL 476 HA 0.07 0.08 0.78 -0.75 4.13 4.30 2kmmA20 VAL 476 HB 0.04 0.13 -0.01 -0.04 2.12 2.25 2kmmA20 VAL 476 HG13 0.16 -0.01 -0.03 -0.04 0.97 1.05 2kmmA20 VAL 476 HG23 0.08 -0.01 0.05 -0.04 0.95 1.03 2kmmA20 LEU 477 H 0.03 0.43 0.19 -0.55 8.37 8.47 2kmmA20 LEU 477 HA 0.02 0.08 0.61 -0.75 4.35 4.30 2kmmA20 LEU 477 HB2 0.01 -0.07 -0.07 -0.04 1.64 1.46 2kmmA20 LEU 477 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.57 2kmmA20 LEU 477 HG 0.00 -0.00 -0.25 -0.04 1.64 1.35 2kmmA20 LEU 477 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2kmmA20 LEU 477 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2kmmA20 SER 478 H 0.01 0.15 0.19 -0.55 8.46 8.26 2kmmA20 SER 478 HA 0.03 0.36 0.95 -0.75 4.49 5.08 2kmmA20 SER 478 HB2 0.01 -0.07 0.05 -0.04 3.95 3.91 2kmmA20 SER 478 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2kmmA20 SER 479 H 0.03 0.39 0.17 -0.55 8.46 8.49 2kmmA20 SER 479 HA 0.00 0.13 0.42 -0.75 4.49 4.29 2kmmA20 SER 479 HB2 0.02 0.02 0.20 -0.04 3.95 4.15 2kmmA20 SER 479 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 2kmmA20 LYS 480 H -0.01 0.52 -0.96 -0.55 8.42 7.42 2kmmA20 LYS 480 HA -0.02 0.14 0.57 -0.75 4.32 4.25 2kmmA20 LYS 480 HB2 -0.01 -0.00 -0.01 -0.04 1.87 1.81 2kmmA20 LYS 480 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2kmmA20 LYS 480 HG2 -0.01 -0.12 -0.20 -0.04 1.46 1.08 2kmmA20 LYS 480 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 2kmmA20 LYS 480 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 2kmmA20 LYS 480 HD3 -0.04 0.06 -0.16 -0.04 1.68 1.49 2kmmA20 LYS 480 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2kmmA20 LYS 480 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 2kmmA20 SER 481 H -0.03 0.19 -0.24 -0.55 8.46 7.84 2kmmA20 SER 481 HA -0.03 0.10 0.32 -0.75 4.49 4.13 2kmmA20 SER 481 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.04 2kmmA20 SER 481 HB3 -0.02 0.18 -0.32 -0.04 3.93 3.73 2kmmA20 LEU 482 H -0.04 0.12 0.10 -0.55 8.37 8.00 2kmmA20 LEU 482 HA -0.06 0.02 0.31 -0.75 4.35 3.87 2kmmA20 LEU 482 HB2 -0.11 0.20 0.09 -0.04 1.64 1.78 2kmmA20 LEU 482 HB3 -0.08 0.01 0.10 -0.04 1.64 1.63 2kmmA20 LEU 482 HG -0.04 -0.16 -0.36 -0.04 1.64 1.04 2kmmA20 LEU 482 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.75 2kmmA20 LEU 482 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2kmmA20 GLU 483 H -0.06 -0.05 -0.11 -0.55 8.60 7.83 2kmmA20 GLU 483 HA -0.13 0.01 0.24 -0.75 4.29 3.66 2kmmA20 GLU 483 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2kmmA20 GLU 483 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2kmmA20 GLU 483 HG2 0.03 0.26 -0.16 -0.04 2.34 2.43 2kmmA20 GLU 483 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2kmmA20 HIS 484 H -0.07 0.03 0.15 -0.55 8.41 7.98 2kmmA20 HIS 484 HA 0.04 0.09 0.52 -0.75 4.63 4.53 2kmmA20 HIS 484 HB2 0.02 -0.06 0.09 -0.04 3.26 3.27 2kmmA20 HIS 484 HB3 0.03 0.03 0.00 -0.04 3.20 3.22 2kmmA20 HIS 484 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 2kmmA20 HIS 484 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 2kmmA20 HIS 485 H 0.13 0.14 0.16 -0.55 8.41 8.29 2kmmA20 HIS 485 HA -0.03 0.10 0.82 -0.75 4.63 4.76 2kmmA20 HIS 485 HB2 -0.08 0.01 -0.01 -0.04 3.26 3.15 2kmmA20 HIS 485 HB3 -0.14 0.01 0.08 -0.04 3.20 3.10 2kmmA20 HIS 485 HD2 -0.08 -0.03 0.02 -0.04 6.97 6.84 2kmmA20 HIS 485 HE1 -0.79 -0.04 0.03 -0.04 7.75 6.90 2kmmA20 HIS 486 H -0.76 0.08 0.13 -0.55 8.41 7.32 2kmmA20 HIS 486 HA -0.13 -0.01 0.41 -0.75 4.63 4.15 2kmmA20 HIS 486 HB2 -0.08 -0.02 0.05 -0.04 3.26 3.17 2kmmA20 HIS 486 HB3 -0.19 0.00 0.12 -0.04 3.20 3.09 2kmmA20 HIS 486 HD2 -0.42 0.00 0.08 -0.04 6.97 6.59 2kmmA20 HIS 486 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.74 2kmmA20 HIS 487 H 0.04 0.03 0.13 -0.55 8.41 8.07 2kmmA20 HIS 487 HA 0.03 -0.06 0.41 -0.75 4.63 4.26 2kmmA20 HIS 487 HB2 0.18 -0.06 -0.12 -0.04 3.26 3.22 2kmmA20 HIS 487 HB3 0.15 0.20 -0.03 -0.04 3.20 3.48 2kmmA20 HIS 487 HD2 0.07 -0.03 0.02 -0.04 6.97 6.98 2kmmA20 HIS 487 HE1 0.03 -0.05 -0.09 -0.04 7.75 7.59 2kmmA20 HIS 488 H -0.44 0.09 0.12 -0.55 8.41 7.64 2kmmA20 HIS 488 HA 0.03 0.18 0.78 -0.75 4.63 4.87 2kmmA20 HIS 488 HB2 -0.15 -0.04 0.14 -0.04 3.26 3.17 2kmmA20 HIS 488 HB3 -0.04 0.06 0.00 -0.04 3.20 3.18 2kmmA20 HIS 488 HD2 0.03 0.01 -0.01 -0.04 6.97 6.96 2kmmA20 HIS 488 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2kmmA20 HIS 489 H 0.19 0.18 0.05 -0.55 8.41 8.27 2kmmA20 HIS 489 HA 0.16 0.09 0.16 -0.75 4.63 4.28 2kmmA20 HIS 489 HB2 0.02 0.04 0.07 -0.04 3.26 3.36 2kmmA20 HIS 489 HB3 0.03 -0.00 0.08 -0.04 3.20 3.26 2kmmA20 HIS 489 HD2 0.02 -0.00 0.02 -0.04 6.97 6.95 2kmmA20 HIS 489 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73