============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 13.270 7.394 -11.209 -99.200 -91.000 HIS 14 0.900 8.924 17.201 -3.476 -99.200 -91.000 TYR 15 0.840 10.820 23.849 -2.826 -99.200 -91.000 PHE 26 1.000 19.661 21.038 3.727 -99.200 -91.000 PHE 27 1.000 16.559 24.804 -2.608 -99.200 -91.000 HIS 35 0.900 22.277 30.229 1.706 -99.200 -91.000 TYR 37 0.840 23.875 25.404 6.063 -99.200 -91.000 TYR 60 0.840 21.921 26.226 -0.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6qA1 HIS 438 HA -0.01 -0.03 0.21 -0.75 4.63 4.05 3g6qA1 HIS 438 HB2 -0.01 0.01 0.03 -0.04 3.26 3.25 3g6qA1 HIS 438 HB3 -0.01 -0.04 -0.13 -0.04 3.20 2.98 3g6qA1 HIS 438 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.89 3g6qA1 HIS 438 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 3g6qA1 MET 439 H 0.13 0.17 0.08 -0.55 8.47 8.30 3g6qA1 MET 439 HA 0.03 0.11 0.68 -0.75 4.52 4.59 3g6qA1 MET 439 HB2 0.06 -0.01 0.01 -0.04 2.15 2.16 3g6qA1 MET 439 HB3 0.02 0.04 -0.11 -0.04 2.03 1.94 3g6qA1 MET 439 HG2 0.03 0.05 -0.27 -0.04 2.63 2.41 3g6qA1 MET 439 HG3 0.07 -0.03 -0.22 -0.04 2.56 2.34 3g6qA1 MET 439 HE3 0.02 -0.03 -0.01 -0.04 2.10 2.04 3g6qA1 CYS 440 H 0.01 0.69 0.09 -0.55 8.50 8.74 3g6qA1 CYS 440 HA -0.01 0.17 0.35 -0.75 4.58 4.33 3g6qA1 CYS 440 HB2 0.02 0.08 -0.04 -0.04 2.97 2.99 3g6qA1 CYS 440 HB3 0.00 -0.19 0.16 -0.04 2.97 2.90 3g6qA1 LEU 441 H -0.02 0.50 0.38 -0.55 8.37 8.69 3g6qA1 LEU 441 HA -0.02 0.18 0.56 -0.75 4.35 4.32 3g6qA1 LEU 441 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 3g6qA1 LEU 441 HB3 -0.03 0.04 0.17 -0.04 1.64 1.78 3g6qA1 LEU 441 HG -0.07 0.15 0.19 -0.04 1.64 1.88 3g6qA1 LEU 441 HD13 -0.05 -0.00 0.08 -0.04 0.93 0.92 3g6qA1 LEU 441 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 3g6qA1 VAL 442 H -0.01 -0.21 -0.21 -0.55 8.24 7.26 3g6qA1 VAL 442 HA -0.02 0.32 0.78 -0.75 4.13 4.46 3g6qA1 VAL 442 HB 0.00 -0.22 0.07 -0.04 2.12 1.93 3g6qA1 VAL 442 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 3g6qA1 VAL 442 HG23 -0.00 0.04 -0.16 -0.04 0.95 0.78 3g6qA1 CYS 443 H -0.01 -0.19 -0.03 -0.55 8.50 7.72 3g6qA1 CYS 443 HA -0.03 0.65 0.90 -0.75 4.58 5.35 3g6qA1 CYS 443 HB2 -0.04 0.05 -0.25 -0.04 2.97 2.69 3g6qA1 CYS 443 HB3 -0.05 -0.00 -0.25 -0.04 2.97 2.63 3g6qA1 SER 444 H -0.01 0.14 -0.05 -0.55 8.46 8.00 3g6qA1 SER 444 HA 0.00 0.20 0.32 -0.75 4.49 4.26 3g6qA1 SER 444 HB2 -0.00 0.08 0.14 -0.04 3.95 4.12 3g6qA1 SER 444 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 3g6qA1 ASP 445 H -0.00 -0.13 -0.42 -0.55 8.40 7.31 3g6qA1 ASP 445 HA 0.00 0.17 0.63 -0.75 4.63 4.67 3g6qA1 ASP 445 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 3g6qA1 ASP 445 HB3 0.01 -0.12 -0.02 -0.04 2.70 2.52 3g6qA1 GLU 446 H 0.01 0.10 0.10 -0.55 8.60 8.27 3g6qA1 GLU 446 HA 0.03 0.21 0.50 -0.75 4.29 4.28 3g6qA1 GLU 446 HB2 0.02 -0.12 0.17 -0.04 2.09 2.12 3g6qA1 GLU 446 HB3 0.03 0.11 -0.03 -0.04 1.99 2.04 3g6qA1 GLU 446 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 3g6qA1 GLU 446 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 3g6qA1 ALA 447 H 0.03 0.80 0.43 -0.55 8.40 9.12 3g6qA1 ALA 447 HA 0.03 -0.14 -0.01 -0.75 4.34 3.46 3g6qA1 ALA 447 HB3 -0.03 -0.01 -0.44 -0.04 1.41 0.90 3g6qA1 SER 448 H 0.09 0.51 0.29 -0.55 8.46 8.81 3g6qA1 SER 448 HA 0.05 0.27 0.95 -0.75 4.49 5.00 3g6qA1 SER 448 HB2 0.09 0.03 0.16 -0.04 3.95 4.19 3g6qA1 SER 448 HB3 0.08 -0.08 0.02 -0.04 3.93 3.91 3g6qA1 GLY 449 H -0.06 0.10 -0.04 -0.55 8.43 7.88 3g6qA1 GLY 449 HA2 -0.14 0.02 0.21 -0.51 4.01 3.60 3g6qA1 GLY 449 HA3 -0.24 0.23 0.76 -0.51 4.01 4.25 3g6qA1 CYS 450 H -0.23 0.15 0.07 -0.55 8.50 7.94 3g6qA1 CYS 450 HA -0.21 0.09 0.26 -0.75 4.58 3.96 3g6qA1 CYS 450 HB2 -0.15 0.02 0.06 -0.04 2.97 2.86 3g6qA1 CYS 450 HB3 -0.13 -0.05 -0.22 -0.04 2.97 2.53 3g6qA1 HIS 451 H -0.12 0.75 0.20 -0.55 8.41 8.70 3g6qA1 HIS 451 HA -0.25 0.13 0.62 -0.75 4.63 4.37 3g6qA1 HIS 451 HB2 -0.06 0.00 0.03 -0.04 3.26 3.20 3g6qA1 HIS 451 HB3 -0.32 -0.01 0.02 -0.04 3.20 2.85 3g6qA1 HIS 451 HD2 -0.02 -0.02 -0.22 -0.04 6.97 6.67 3g6qA1 HIS 451 HE1 -0.05 0.04 -0.14 -0.04 7.75 7.56 3g6qA1 TYR 452 H -0.42 0.18 0.08 -0.55 8.29 7.59 3g6qA1 TYR 452 HA 0.04 0.10 0.35 -0.75 4.56 4.30 3g6qA1 TYR 452 HB2 -0.12 0.07 -0.17 -0.04 3.06 2.81 3g6qA1 TYR 452 HB3 0.02 0.05 -0.01 -0.04 2.98 2.99 3g6qA1 TYR 452 HD2 0.14 0.08 0.00 -0.04 7.15 7.33 3g6qA1 TYR 452 HE2 0.12 0.07 -0.00 -0.04 6.85 6.99 3g6qA1 GLY 453 H -0.03 -0.09 -0.78 -0.55 8.43 6.99 3g6qA1 GLY 453 HA2 -0.02 -0.00 0.15 -0.51 4.01 3.62 3g6qA1 GLY 453 HA3 -0.00 0.20 0.30 -0.51 4.01 4.00 3g6qA1 VAL 454 H -0.04 0.45 -0.17 -0.55 8.24 7.93 3g6qA1 VAL 454 HA -0.06 0.21 0.94 -0.75 4.13 4.47 3g6qA1 VAL 454 HB -0.06 -0.03 -0.13 -0.04 2.12 1.86 3g6qA1 VAL 454 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 3g6qA1 VAL 454 HG23 -0.07 0.04 -0.46 -0.04 0.95 0.42 3g6qA1 LEU 455 H -0.09 0.23 0.11 -0.55 8.37 8.08 3g6qA1 LEU 455 HA -0.12 0.16 0.41 -0.75 4.35 4.04 3g6qA1 LEU 455 HB2 -0.14 0.02 0.10 -0.04 1.64 1.58 3g6qA1 LEU 455 HB3 -0.12 0.03 0.21 -0.04 1.64 1.71 3g6qA1 LEU 455 HG -0.13 -0.04 -0.31 -0.04 1.64 1.11 3g6qA1 LEU 455 HD13 -0.14 0.03 -0.21 -0.04 0.93 0.57 3g6qA1 LEU 455 HD23 -0.46 0.02 -0.06 -0.04 0.89 0.34 3g6qA1 THR 456 H 0.02 0.52 0.45 -0.55 8.28 8.71 3g6qA1 THR 456 HA 0.02 -0.08 0.99 -0.75 4.39 4.56 3g6qA1 THR 456 HB 0.09 -0.19 0.09 -0.04 4.32 4.27 3g6qA1 THR 456 HG23 0.03 0.04 -0.24 -0.04 1.22 1.01 3g6qA1 CYS 457 H 0.05 -0.02 0.13 -0.55 8.50 8.11 3g6qA1 CYS 457 HA 0.07 0.20 0.79 -0.75 4.58 4.89 3g6qA1 CYS 457 HB2 0.03 0.04 0.14 -0.04 2.97 3.13 3g6qA1 CYS 457 HB3 0.03 0.10 -0.17 -0.04 2.97 2.89 3g6qA1 GLY 458 H 0.03 0.27 0.16 -0.55 8.43 8.34 3g6qA1 GLY 458 HA2 -0.13 0.15 0.36 -0.51 4.01 3.89 3g6qA1 GLY 458 HA3 -0.02 0.14 0.34 -0.51 4.01 3.96 3g6qA1 SER 459 H 0.02 0.13 -0.06 -0.55 8.46 8.00 3g6qA1 SER 459 HA 0.05 0.13 0.22 -0.75 4.49 4.14 3g6qA1 SER 459 HB2 0.03 0.09 -0.01 -0.04 3.95 4.02 3g6qA1 SER 459 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 3g6qA1 CYS 460 H 0.06 0.07 -0.48 -0.55 8.50 7.60 3g6qA1 CYS 460 HA 0.18 0.13 0.38 -0.75 4.58 4.51 3g6qA1 CYS 460 HB2 0.08 -0.02 0.04 -0.04 2.97 3.02 3g6qA1 CYS 460 HB3 0.12 0.10 -0.01 -0.04 2.97 3.13 3g6qA1 LYS 461 H 0.07 0.33 -0.28 -0.55 8.42 7.98 3g6qA1 LYS 461 HA 0.27 0.07 0.40 -0.75 4.32 4.31 3g6qA1 LYS 461 HB2 -0.21 0.00 0.01 -0.04 1.87 1.63 3g6qA1 LYS 461 HB3 -0.17 0.16 0.21 -0.04 1.79 1.94 3g6qA1 LYS 461 HG2 0.06 0.02 -0.47 -0.04 1.46 1.03 3g6qA1 LYS 461 HG3 -0.11 -0.05 -0.10 -0.04 1.46 1.15 3g6qA1 LYS 461 HD2 -1.10 0.02 -0.06 -0.04 1.69 0.51 3g6qA1 LYS 461 HD3 -0.27 -0.00 0.01 -0.04 1.68 1.37 3g6qA1 LYS 461 HE2 -0.19 -0.01 -0.04 -0.04 2.99 2.71 3g6qA1 LYS 461 HE3 -0.15 0.02 -0.03 -0.04 2.99 2.79 3g6qA1 VAL 462 H 0.09 0.48 -0.04 -0.55 8.24 8.22 3g6qA1 VAL 462 HA 0.14 0.07 0.46 -0.75 4.13 4.04 3g6qA1 VAL 462 HB 0.05 0.00 0.06 -0.04 2.12 2.19 3g6qA1 VAL 462 HG13 0.09 0.02 -0.08 -0.04 0.97 0.95 3g6qA1 VAL 462 HG23 0.05 0.00 0.01 -0.04 0.95 0.97 3g6qA1 PHE 463 H 0.28 0.22 -0.55 -0.55 8.34 7.73 3g6qA1 PHE 463 HA 0.05 0.07 0.40 -0.75 4.62 4.38 3g6qA1 PHE 463 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 3g6qA1 PHE 463 HB3 0.11 -0.03 0.17 -0.04 3.06 3.26 3g6qA1 PHE 463 HD2 0.11 0.02 -0.11 -0.04 7.28 7.25 3g6qA1 PHE 463 HE2 0.05 -0.00 -0.13 -0.04 7.38 7.26 3g6qA1 PHE 463 HZ -0.14 0.00 0.02 -0.04 7.32 7.16 3g6qA1 PHE 464 H 0.45 0.67 -0.07 -0.55 8.34 8.84 3g6qA1 PHE 464 HA -0.02 0.02 0.38 -0.75 4.62 4.24 3g6qA1 PHE 464 HB2 0.20 0.04 0.11 -0.04 3.15 3.46 3g6qA1 PHE 464 HB3 0.11 0.09 0.12 -0.04 3.06 3.33 3g6qA1 PHE 464 HD2 -0.14 -0.01 -0.13 -0.04 7.28 6.96 3g6qA1 PHE 464 HE2 -0.16 -0.03 -0.22 -0.04 7.38 6.92 3g6qA1 PHE 464 HZ -0.03 0.10 -0.26 -0.04 7.32 7.09 3g6qA1 LYS 465 H 0.14 0.48 -0.27 -0.55 8.42 8.22 3g6qA1 LYS 465 HA -0.37 -0.00 0.29 -0.75 4.32 3.49 3g6qA1 LYS 465 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 3g6qA1 LYS 465 HB3 0.09 0.05 0.11 -0.04 1.79 2.00 3g6qA1 LYS 465 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 3g6qA1 LYS 465 HG3 -0.05 0.05 -0.46 -0.04 1.46 0.96 3g6qA1 LYS 465 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.55 3g6qA1 LYS 465 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.53 3g6qA1 LYS 465 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.03 3g6qA1 LYS 465 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 3g6qA1 ARG 466 H -0.13 0.47 -0.34 -0.55 8.46 7.91 3g6qA1 ARG 466 HA -0.12 0.01 0.49 -0.75 4.34 3.97 3g6qA1 ARG 466 HB2 -0.16 0.19 0.17 -0.04 1.90 2.07 3g6qA1 ARG 466 HB3 -0.12 -0.05 -0.06 -0.04 1.80 1.54 3g6qA1 ARG 466 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3g6qA1 ARG 466 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 3g6qA1 ARG 466 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 3g6qA1 ARG 466 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 3g6qA1 ALA 467 H -0.43 0.44 -0.18 -0.55 8.40 7.69 3g6qA1 ALA 467 HA -0.26 0.11 0.45 -0.75 4.34 3.88 3g6qA1 ALA 467 HB3 -0.65 -0.01 0.04 -0.04 1.41 0.76 3g6qA1 VAL 468 H -0.46 0.48 -0.19 -0.55 8.24 7.52 3g6qA1 VAL 468 HA -0.17 0.07 0.37 -0.75 4.13 3.65 3g6qA1 VAL 468 HB -0.71 0.13 0.10 -0.04 2.12 1.60 3g6qA1 VAL 468 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.51 3g6qA1 VAL 468 HG23 -0.59 -0.03 -0.03 -0.04 0.95 0.25 3g6qA1 GLU 469 H -0.21 0.34 -0.16 -0.55 8.60 8.03 3g6qA1 GLU 469 HA -0.10 0.05 0.55 -0.75 4.29 4.03 3g6qA1 GLU 469 HB2 -0.11 0.12 0.14 -0.04 2.09 2.20 3g6qA1 GLU 469 HB3 -0.08 -0.06 0.01 -0.04 1.99 1.82 3g6qA1 GLU 469 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 3g6qA1 GLU 469 HG3 -0.11 -0.01 0.03 -0.04 2.34 2.21 3g6qA1 GLY 470 H -0.15 0.17 -0.55 -0.55 8.43 7.36 3g6qA1 GLY 470 HA2 -0.11 0.13 0.82 -0.51 4.01 4.35 3g6qA1 GLY 470 HA3 -0.12 -0.01 0.35 -0.51 4.01 3.72 3g6qA1 GLN 471 H -0.16 0.08 0.17 -0.55 8.47 8.01 3g6qA1 GLN 471 HA -0.35 0.13 0.70 -0.75 4.36 4.09 3g6qA1 GLN 471 HB2 -0.22 -0.04 0.02 -0.04 2.15 1.87 3g6qA1 GLN 471 HB3 -0.23 -0.01 0.10 -0.04 2.02 1.84 3g6qA1 GLN 471 HG2 -0.13 -0.03 0.14 -0.04 2.40 2.34 3g6qA1 GLN 471 HG3 -0.11 0.00 0.05 -0.04 2.39 2.29 3g6qA1 GLN 471 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 3g6qA1 GLN 471 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.57 3g6qA1 HIS 472 H -0.79 0.17 0.07 -0.55 8.41 7.32 3g6qA1 HIS 472 HA -1.09 0.18 0.73 -0.75 4.63 3.69 3g6qA1 HIS 472 HB2 -0.63 -0.10 0.18 -0.04 3.26 2.67 3g6qA1 HIS 472 HB3 -0.66 0.11 0.00 -0.04 3.20 2.61 3g6qA1 HIS 472 HD2 -0.12 -0.07 0.07 -0.04 6.97 6.80 3g6qA1 HIS 472 HE1 -0.04 0.02 0.01 -0.04 7.75 7.69 3g6qA1 ASN 473 H -0.43 0.15 -0.19 -0.55 8.53 7.51 3g6qA1 ASN 473 HA -0.15 0.17 0.69 -0.75 4.76 4.72 3g6qA1 ASN 473 HB2 -0.18 -0.02 0.08 -0.04 2.88 2.72 3g6qA1 ASN 473 HB3 -0.16 -0.00 0.17 -0.04 2.79 2.76 3g6qA1 ASN 473 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 3g6qA1 ASN 473 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.64 3g6qA1 TYR 474 H -0.08 0.41 -0.06 -0.55 8.29 8.01 3g6qA1 TYR 474 HA 0.03 0.17 0.69 -0.75 4.56 4.68 3g6qA1 TYR 474 HB2 0.08 -0.02 -0.08 -0.04 3.06 3.00 3g6qA1 TYR 474 HB3 0.07 -0.08 -0.06 -0.04 2.98 2.86 3g6qA1 TYR 474 HD2 0.06 0.05 -0.15 -0.04 7.15 7.07 3g6qA1 TYR 474 HE2 -0.11 0.04 -0.05 -0.04 6.85 6.69 3g6qA1 LEU 475 H 0.15 0.19 0.15 -0.55 8.37 8.31 3g6qA1 LEU 475 HA 0.09 0.21 1.02 -0.75 4.35 4.92 3g6qA1 LEU 475 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 3g6qA1 LEU 475 HB3 0.05 0.09 -0.11 -0.04 1.64 1.63 3g6qA1 LEU 475 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 3g6qA1 LEU 475 HD13 0.05 0.05 -0.02 -0.04 0.93 0.97 3g6qA1 LEU 475 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 3g6qA1 CYS 476 H 0.07 0.21 0.11 -0.55 8.50 8.35 3g6qA1 CYS 476 HA 0.04 0.05 0.81 -0.75 4.58 4.73 3g6qA1 CYS 476 HB2 0.05 0.01 0.06 -0.04 2.97 3.05 3g6qA1 CYS 476 HB3 0.04 0.16 0.10 -0.04 2.97 3.23 3g6qA1 ALA 477 H 0.02 0.11 0.15 -0.55 8.40 8.14 3g6qA1 ALA 477 HA 0.02 0.23 0.67 -0.75 4.34 4.51 3g6qA1 ALA 477 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3g6qA1 GLY 478 H 0.02 -0.12 -0.35 -0.55 8.43 7.43 3g6qA1 GLY 478 HA2 0.01 0.29 0.76 -0.51 4.01 4.57 3g6qA1 GLY 478 HA3 0.01 -0.09 0.29 -0.51 4.01 3.71 3g6qA1 ARG 479 H 0.01 0.10 0.03 -0.55 8.46 8.05 3g6qA1 ARG 479 HA 0.01 0.33 0.87 -0.75 4.34 4.80 3g6qA1 ARG 479 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 3g6qA1 ARG 479 HB3 0.01 0.09 0.14 -0.04 1.80 1.99 3g6qA1 ARG 479 HG2 0.01 0.10 -0.21 -0.04 1.67 1.53 3g6qA1 ARG 479 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.49 3g6qA1 ARG 479 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 3g6qA1 ARG 479 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 3g6qA1 ASN 480 H 0.02 -0.02 -0.27 -0.55 8.53 7.71 3g6qA1 ASN 480 HA 0.03 -0.09 0.29 -0.75 4.76 4.24 3g6qA1 ASN 480 HB2 0.02 0.29 -0.30 -0.04 2.88 2.84 3g6qA1 ASN 480 HB3 0.03 0.04 0.21 -0.04 2.79 3.03 3g6qA1 ASN 480 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 3g6qA1 ASN 480 HD22 0.05 -0.06 0.00 -0.04 7.74 7.69 3g6qA1 ASP 481 H 0.01 -0.14 -0.37 -0.55 8.40 7.36 3g6qA1 ASP 481 HA 0.01 0.23 0.50 -0.75 4.63 4.61 3g6qA1 ASP 481 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 3g6qA1 ASP 481 HB3 0.01 0.16 -0.08 -0.04 2.70 2.74 3g6qA1 CYS 482 H 0.01 -0.03 -0.03 -0.55 8.50 7.89 3g6qA1 CYS 482 HA -0.00 0.04 0.29 -0.75 4.58 4.15 3g6qA1 CYS 482 HB2 -0.00 -0.01 -0.01 -0.04 2.97 2.90 3g6qA1 CYS 482 HB3 -0.01 0.11 -0.04 -0.04 2.97 2.99 3g6qA1 ILE 483 H -0.01 0.08 0.12 -0.55 8.25 7.89 3g6qA1 ILE 483 HA -0.01 0.20 0.63 -0.75 4.18 4.25 3g6qA1 ILE 483 HB -0.01 -0.07 0.16 -0.04 1.89 1.93 3g6qA1 ILE 483 HG12 -0.01 0.09 -0.01 -0.04 1.49 1.52 3g6qA1 ILE 483 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 3g6qA1 ILE 483 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 3g6qA1 ILE 483 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3g6qA1 ILE 484 H -0.02 0.32 0.04 -0.55 8.25 8.05 3g6qA1 ILE 484 HA -0.05 0.07 0.63 -0.75 4.18 4.08 3g6qA1 ILE 484 HB -0.04 0.18 0.18 -0.04 1.89 2.17 3g6qA1 ILE 484 HG12 -0.03 0.14 -0.19 -0.04 1.49 1.37 3g6qA1 ILE 484 HG13 -0.04 0.03 -0.26 -0.04 1.21 0.90 3g6qA1 ILE 484 HG23 -0.09 -0.04 -0.15 -0.04 0.93 0.61 3g6qA1 ILE 484 HD13 -0.05 -0.02 -0.37 -0.04 0.88 0.39 3g6qA1 ASP 485 H -0.03 0.09 -0.05 -0.55 8.40 7.86 3g6qA1 ASP 485 HA -0.02 0.57 0.65 -0.75 4.63 5.07 3g6qA1 ASP 485 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.79 3g6qA1 ASP 485 HB3 -0.01 0.12 -0.05 -0.04 2.70 2.71 3g6qA1 LYS 486 H -0.01 0.21 0.12 -0.55 8.42 8.18 3g6qA1 LYS 486 HA -0.02 0.06 0.03 -0.75 4.32 3.63 3g6qA1 LYS 486 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 3g6qA1 LYS 486 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 3g6qA1 LYS 486 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.34 3g6qA1 LYS 486 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.36 3g6qA1 LYS 486 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 3g6qA1 LYS 486 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 3g6qA1 LYS 486 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3g6qA1 LYS 486 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 3g6qA1 ILE 487 H -0.02 0.09 0.02 -0.55 8.25 7.79 3g6qA1 ILE 487 HA -0.02 0.19 0.70 -0.75 4.18 4.30 3g6qA1 ILE 487 HB -0.01 0.05 0.01 -0.04 1.89 1.90 3g6qA1 ILE 487 HG12 -0.01 0.08 0.04 -0.04 1.49 1.56 3g6qA1 ILE 487 HG13 -0.01 -0.12 0.13 -0.04 1.21 1.17 3g6qA1 ILE 487 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 3g6qA1 ILE 487 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.80 3g6qA1 ARG 488 H -0.02 0.02 -0.26 -0.55 8.46 7.64 3g6qA1 ARG 488 HA -0.03 0.17 0.52 -0.75 4.34 4.25 3g6qA1 ARG 488 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 3g6qA1 ARG 488 HB3 -0.03 0.04 0.16 -0.04 1.80 1.94 3g6qA1 ARG 488 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.63 3g6qA1 ARG 488 HG3 -0.02 -0.10 -0.05 -0.04 1.67 1.46 3g6qA1 ARG 488 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 3g6qA1 ARG 488 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 3g6qA1 ARG 489 H -0.05 0.35 -0.35 -0.55 8.46 7.86 3g6qA1 ARG 489 HA -0.10 0.03 0.17 -0.75 4.34 3.69 3g6qA1 ARG 489 HB2 -0.16 -0.06 -0.04 -0.04 1.90 1.61 3g6qA1 ARG 489 HB3 -0.08 0.19 -0.02 -0.04 1.80 1.85 3g6qA1 ARG 489 HG2 -0.06 0.14 -0.04 -0.04 1.67 1.67 3g6qA1 ARG 489 HG3 -0.11 -0.01 -0.27 -0.04 1.67 1.24 3g6qA1 ARG 489 HD2 -0.08 -0.11 -0.15 -0.04 3.22 2.84 3g6qA1 ARG 489 HD3 -0.05 -0.02 -0.16 -0.04 3.22 2.95 3g6qA1 LYS 490 H -0.06 0.19 -0.37 -0.55 8.42 7.63 3g6qA1 LYS 490 HA -0.09 0.08 0.47 -0.75 4.32 4.03 3g6qA1 LYS 490 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 3g6qA1 LYS 490 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 3g6qA1 LYS 490 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3g6qA1 LYS 490 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.40 3g6qA1 LYS 490 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 3g6qA1 LYS 490 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3g6qA1 LYS 490 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 3g6qA1 LYS 490 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3g6qA1 ASN 491 H -0.05 0.37 -0.31 -0.55 8.53 7.99 3g6qA1 ASN 491 HA -0.03 0.04 0.26 -0.75 4.76 4.28 3g6qA1 ASN 491 HB2 -0.03 0.22 0.16 -0.04 2.88 3.19 3g6qA1 ASN 491 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.62 3g6qA1 ASN 491 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 3g6qA1 ASN 491 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 3g6qA1 CYS 492 H -0.07 0.23 -0.32 -0.55 8.50 7.80 3g6qA1 CYS 492 HA -0.04 0.32 1.03 -0.75 4.58 5.13 3g6qA1 CYS 492 HB2 -0.01 0.06 -0.18 -0.04 2.97 2.80 3g6qA1 CYS 492 HB3 -0.03 0.00 0.06 -0.04 2.97 2.97 3g6qA1 PRO 493 HA -0.19 0.10 0.44 -0.51 4.44 4.27 3g6qA1 PRO 493 HB2 -1.04 -0.01 -0.01 -0.04 2.28 1.17 3g6qA1 PRO 493 HB3 -0.77 0.08 0.04 -0.04 2.02 1.33 3g6qA1 PRO 493 HG2 -0.18 0.06 0.04 -0.04 2.03 1.92 3g6qA1 PRO 493 HG3 -0.14 0.11 0.03 -0.04 2.03 1.98 3g6qA1 PRO 493 HD2 -0.07 0.14 0.14 -0.04 3.68 3.84 3g6qA1 PRO 493 HD3 -0.09 0.39 -0.34 -0.04 3.65 3.57 3g6qA1 ALA 494 H -0.02 0.16 -0.35 -0.55 8.40 7.64 3g6qA1 ALA 494 HA 0.31 0.15 0.17 -0.75 4.34 4.21 3g6qA1 ALA 494 HB3 0.14 -0.00 -0.23 -0.04 1.41 1.28 3g6qA1 CYS 495 H 0.03 0.08 -0.26 -0.55 8.50 7.81 3g6qA1 CYS 495 HA 0.06 0.14 0.51 -0.75 4.58 4.53 3g6qA1 CYS 495 HB2 0.00 0.07 0.01 -0.04 2.97 3.00 3g6qA1 CYS 495 HB3 0.01 0.16 -0.09 -0.04 2.97 3.00 3g6qA1 ARG 496 H -0.01 0.39 -0.26 -0.55 8.46 8.03 3g6qA1 ARG 496 HA -0.04 0.07 0.48 -0.75 4.34 4.10 3g6qA1 ARG 496 HB2 -0.23 0.08 0.04 -0.04 1.90 1.75 3g6qA1 ARG 496 HB3 -0.28 0.04 0.15 -0.04 1.80 1.66 3g6qA1 ARG 496 HG2 -0.38 -0.03 -0.19 -0.04 1.67 1.04 3g6qA1 ARG 496 HG3 -0.24 -0.05 -0.05 -0.04 1.67 1.29 3g6qA1 ARG 496 HD2 -0.60 0.25 -0.06 -0.04 3.22 2.78 3g6qA1 ARG 496 HD3 -2.27 0.01 -0.08 -0.04 3.22 0.83 3g6qA1 TYR 497 H 0.33 0.75 -0.04 -0.55 8.29 8.78 3g6qA1 TYR 497 HA 0.39 -0.01 0.31 -0.75 4.56 4.49 3g6qA1 TYR 497 HB2 0.36 0.01 0.10 -0.04 3.06 3.49 3g6qA1 TYR 497 HB3 0.21 0.12 0.12 -0.04 2.98 3.39 3g6qA1 TYR 497 HD2 0.09 -0.02 -0.01 -0.04 7.15 7.17 3g6qA1 TYR 497 HE2 -0.50 0.01 -0.05 -0.04 6.85 6.27 3g6qA1 ARG 498 H 0.15 0.29 -0.38 -0.55 8.46 7.98 3g6qA1 ARG 498 HA -0.09 0.04 0.35 -0.75 4.34 3.89 3g6qA1 ARG 498 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 3g6qA1 ARG 498 HB3 0.05 0.01 0.18 -0.04 1.80 2.00 3g6qA1 ARG 498 HG2 -0.00 0.02 -0.33 -0.04 1.67 1.32 3g6qA1 ARG 498 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.62 3g6qA1 ARG 498 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 3g6qA1 ARG 498 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 3g6qA1 LYS 499 H 0.02 0.49 -0.19 -0.55 8.42 8.20 3g6qA1 LYS 499 HA -0.02 0.04 0.50 -0.75 4.32 4.09 3g6qA1 LYS 499 HB2 0.00 0.09 0.21 -0.04 1.87 2.14 3g6qA1 LYS 499 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.80 3g6qA1 LYS 499 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 3g6qA1 LYS 499 HG3 -0.01 0.04 0.08 -0.04 1.46 1.53 3g6qA1 LYS 499 HD2 -0.01 0.03 0.12 -0.04 1.69 1.78 3g6qA1 LYS 499 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.64 3g6qA1 LYS 499 HE2 -0.02 -0.19 0.10 -0.04 2.99 2.84 3g6qA1 LYS 499 HE3 -0.02 0.03 0.17 -0.04 2.99 3.13 3g6qA1 CYS 500 H 0.04 0.52 -0.22 -0.55 8.50 8.29 3g6qA1 CYS 500 HA -0.05 -0.04 0.49 -0.75 4.58 4.23 3g6qA1 CYS 500 HB2 0.14 0.27 0.20 -0.04 2.97 3.54 3g6qA1 CYS 500 HB3 -0.02 -0.05 -0.05 -0.04 2.97 2.82 3g6qA1 LEU 501 H -0.18 0.53 -0.04 -0.55 8.37 8.13 3g6qA1 LEU 501 HA -0.11 0.09 0.39 -0.75 4.35 3.96 3g6qA1 LEU 501 HB2 -0.17 0.09 0.17 -0.04 1.64 1.69 3g6qA1 LEU 501 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.50 3g6qA1 LEU 501 HG -0.76 0.07 0.05 -0.04 1.64 0.96 3g6qA1 LEU 501 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 3g6qA1 LEU 501 HD23 -0.05 0.00 0.00 -0.04 0.89 0.80 3g6qA1 GLN 502 H -0.07 0.46 -0.21 -0.55 8.47 8.10 3g6qA1 GLN 502 HA -0.04 0.02 0.33 -0.75 4.36 3.91 3g6qA1 GLN 502 HB2 -0.03 0.18 0.17 -0.04 2.15 2.42 3g6qA1 GLN 502 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 3g6qA1 GLN 502 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.32 3g6qA1 GLN 502 HG3 -0.02 -0.02 0.09 -0.04 2.39 2.39 3g6qA1 GLN 502 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 3g6qA1 GLN 502 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3g6qA1 ALA 503 H -0.06 0.41 -0.28 -0.55 8.40 7.92 3g6qA1 ALA 503 HA -0.04 0.05 0.57 -0.75 4.34 4.17 3g6qA1 ALA 503 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.36 3g6qA1 GLY 504 H -0.09 0.22 -0.48 -0.55 8.43 7.54 3g6qA1 GLY 504 HA2 -0.05 0.09 0.18 -0.51 4.01 3.72 3g6qA1 GLY 504 HA3 -0.05 0.09 0.48 -0.51 4.01 4.01 3g6qA1 MET 505 H -0.20 0.35 0.07 -0.55 8.47 8.14 3g6qA1 MET 505 HA -0.16 0.33 0.47 -0.75 4.52 4.41 3g6qA1 MET 505 HB2 -1.22 -0.08 -0.04 -0.04 2.15 0.78 3g6qA1 MET 505 HB3 -0.90 -0.07 0.00 -0.04 2.03 1.02 3g6qA1 MET 505 HG2 -0.20 0.05 -0.12 -0.04 2.63 2.32 3g6qA1 MET 505 HG3 -0.25 0.13 -0.01 -0.04 2.56 2.39 3g6qA1 MET 505 HE3 -0.10 0.02 -0.14 -0.04 2.10 1.84 3g6qA1 ASN 506 H 0.01 0.57 0.30 -0.55 8.53 8.87 3g6qA1 ASN 506 HA 0.25 0.07 0.36 -0.75 4.76 4.68 3g6qA1 ASN 506 HB2 0.09 -0.16 -0.01 -0.04 2.88 2.76 3g6qA1 ASN 506 HB3 0.07 0.19 -0.04 -0.04 2.79 2.97 3g6qA1 ASN 506 HD21 0.04 0.04 -0.19 -0.04 7.03 6.88 3g6qA1 ASN 506 HD22 0.05 -0.06 -0.19 -0.04 7.74 7.50 3g6qA1 LEU 507 H 0.15 0.20 0.07 -0.55 8.37 8.24 3g6qA1 LEU 507 HA 0.12 0.06 0.33 -0.75 4.35 4.11 3g6qA1 LEU 507 HB2 0.02 0.07 0.14 -0.04 1.64 1.82 3g6qA1 LEU 507 HB3 0.05 0.01 0.03 -0.04 1.64 1.69 3g6qA1 LEU 507 HG 0.02 -0.04 0.02 -0.04 1.64 1.61 3g6qA1 LEU 507 HD13 -0.47 0.01 -0.04 -0.04 0.93 0.38 3g6qA1 LEU 507 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.78 3g6qA1 GLU 508 H 0.08 0.16 -0.08 -0.55 8.60 8.22 3g6qA1 GLU 508 HA 0.08 0.00 0.54 -0.75 4.29 4.16 3g6qA1 GLU 508 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 3g6qA1 GLU 508 HB3 0.05 0.08 0.18 -0.04 1.99 2.26 3g6qA1 GLU 508 HG2 0.03 0.08 -0.00 -0.04 2.34 2.41 3g6qA1 GLU 508 HG3 0.04 -0.06 -0.08 -0.04 2.34 2.19 3g6qA1 ALA 509 H 0.13 0.50 -0.03 -0.55 8.40 8.46 3g6qA1 ALA 509 HA 0.05 0.24 0.67 -0.75 4.34 4.55 3g6qA1 ALA 509 HB3 0.07 0.03 -0.17 -0.04 1.41 1.30 3g6qA1 ARG 510 H 0.08 0.07 0.19 -0.55 8.46 8.24 3g6qA1 ARG 510 HA 0.02 0.27 0.80 -0.75 4.34 4.68 3g6qA1 ARG 510 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 3g6qA1 ARG 510 HB3 0.05 -0.04 0.15 -0.04 1.80 1.92 3g6qA1 ARG 510 HG2 0.02 0.04 -0.09 -0.04 1.67 1.59 3g6qA1 ARG 510 HG3 0.00 0.04 0.04 -0.04 1.67 1.71 3g6qA1 ARG 510 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3g6qA1 ARG 510 HD3 0.03 0.00 -0.02 -0.04 3.22 3.18 3g6qA1 LYS 511 H 0.05 0.09 0.08 -0.55 8.42 8.08 3g6qA1 LYS 511 HA 0.02 0.20 0.59 -0.75 4.32 4.38 3g6qA1 THR 512 H 0.03 -0.11 -0.82 -0.55 8.28 6.84 3g6qA1 THR 512 HA 0.02 0.14 0.83 -0.75 4.39 4.62 3g6qA1 LYS 513 H 0.02 0.07 -0.61 -0.55 8.42 7.35 3g6qA1 LYS 513 HA 0.01 0.18 0.65 -0.75 4.32 4.40 3g6qA1 LYS 514 H 0.01 -0.11 -0.72 -0.55 8.42 7.05 3g6qA1 LYS 514 HA 0.00 0.22 0.81 -0.75 4.32 4.60 3g6qA1 LYS 515 H 0.01 0.12 -0.09 -0.55 8.42 7.91 3g6qA1 LYS 515 HA 0.01 0.11 0.22 -0.75 4.32 3.91