============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 16 0.900 -4.304 82.588 60.213 -99.200 -91.000 TYR 17 0.840 -2.668 76.951 57.053 -99.200 -91.000 PHE 28 1.000 -8.999 79.477 47.975 -99.200 -91.000 PHE 29 1.000 -2.226 77.266 51.214 -99.200 -91.000 TYR 39 0.840 -10.187 75.711 43.513 -99.200 -91.000 PHE 52 1.000 -15.847 94.291 48.364 -99.200 -91.000 TYR 66 0.840 0.427 76.097 46.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4iA1 PRO 538 HA -0.00 -0.02 0.11 -0.51 4.44 4.01 1r4iA1 PRO 538 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 1r4iA1 PRO 538 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1r4iA1 PRO 538 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1r4iA1 PRO 538 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1r4iA1 PRO 538 HD2 0.00 -0.01 0.01 -0.04 3.68 3.64 1r4iA1 PRO 538 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 1r4iA1 GLN 539 H -0.00 0.22 0.08 -0.55 8.47 8.21 1r4iA1 GLN 539 HA -0.00 0.15 0.95 -0.75 4.36 4.71 1r4iA1 GLN 539 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.02 1r4iA1 GLN 539 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 1r4iA1 GLN 539 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 1r4iA1 GLN 539 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1r4iA1 GLN 539 HE21 -0.00 0.00 0.06 -0.04 6.97 6.99 1r4iA1 GLN 539 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 1r4iA1 LYS 540 H -0.01 0.18 0.14 -0.55 8.42 8.19 1r4iA1 LYS 540 HA -0.01 0.10 0.62 -0.75 4.32 4.28 1r4iA1 LYS 540 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 1r4iA1 LYS 540 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1r4iA1 LYS 540 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1r4iA1 LYS 540 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.26 1r4iA1 LYS 540 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1r4iA1 LYS 540 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1r4iA1 LYS 540 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.79 1r4iA1 LYS 540 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1r4iA1 THR 541 H -0.01 0.21 0.17 -0.55 8.28 8.10 1r4iA1 THR 541 HA -0.01 0.15 1.07 -0.75 4.39 4.84 1r4iA1 THR 541 HB -0.02 0.07 -0.06 -0.04 4.32 4.27 1r4iA1 THR 541 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1r4iA1 CYS 542 H -0.02 0.54 -0.02 -0.55 8.50 8.46 1r4iA1 CYS 542 HA -0.01 0.25 0.27 -0.75 4.58 4.33 1r4iA1 CYS 542 HB2 -0.03 0.20 -0.13 -0.04 2.97 2.97 1r4iA1 CYS 542 HB3 -0.04 -0.72 0.19 -0.04 2.97 2.35 1r4iA1 LEU 543 H -0.01 0.72 0.36 -0.55 8.37 8.90 1r4iA1 LEU 543 HA -0.01 0.16 0.48 -0.75 4.35 4.22 1r4iA1 LEU 543 HB2 -0.01 -0.01 0.18 -0.04 1.64 1.76 1r4iA1 LEU 543 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1r4iA1 LEU 543 HG -0.00 0.02 0.10 -0.04 1.64 1.72 1r4iA1 LEU 543 HD13 -0.01 0.01 0.10 -0.04 0.93 0.99 1r4iA1 LEU 543 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1r4iA1 ILE 544 H -0.02 -0.22 -0.36 -0.55 8.25 7.10 1r4iA1 ILE 544 HA -0.02 0.37 0.94 -0.75 4.18 4.71 1r4iA1 ILE 544 HB -0.03 -0.22 0.08 -0.04 1.89 1.68 1r4iA1 ILE 544 HG12 -0.01 0.02 -0.31 -0.04 1.49 1.15 1r4iA1 ILE 544 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 1r4iA1 ILE 544 HG23 -0.10 0.00 -0.21 -0.04 0.93 0.58 1r4iA1 ILE 544 HD13 0.00 0.07 -0.22 -0.04 0.88 0.69 1r4iA1 CYS 545 H -0.06 -0.13 0.05 -0.55 8.50 7.81 1r4iA1 CYS 545 HA -0.08 0.41 0.65 -0.75 4.58 4.80 1r4iA1 CYS 545 HB2 -0.13 -0.03 -0.15 -0.04 2.97 2.62 1r4iA1 CYS 545 HB3 -0.12 0.04 -0.07 -0.04 2.97 2.78 1r4iA1 GLY 546 H -0.05 -0.07 0.02 -0.55 8.43 7.78 1r4iA1 GLY 546 HA2 -0.04 0.26 0.34 -0.51 4.01 4.07 1r4iA1 GLY 546 HA3 -0.06 0.20 0.83 -0.51 4.01 4.47 1r4iA1 ASP 547 H -0.10 -0.11 -0.21 -0.55 8.40 7.44 1r4iA1 ASP 547 HA -0.10 0.15 0.39 -0.75 4.63 4.31 1r4iA1 ASP 547 HB2 -0.15 -0.03 0.10 -0.04 2.71 2.60 1r4iA1 ASP 547 HB3 -0.07 -0.11 0.01 -0.04 2.70 2.49 1r4iA1 GLU 548 H -0.04 0.10 0.16 -0.55 8.60 8.27 1r4iA1 GLU 548 HA -0.01 0.19 0.53 -0.75 4.29 4.24 1r4iA1 GLU 548 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 1r4iA1 GLU 548 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.02 1r4iA1 GLU 548 HG2 -0.00 0.22 -0.11 -0.04 2.34 2.40 1r4iA1 GLU 548 HG3 -0.00 0.04 0.10 -0.04 2.34 2.43 1r4iA1 ALA 549 H -0.01 0.55 0.26 -0.55 8.40 8.65 1r4iA1 ALA 549 HA 0.01 -0.08 0.14 -0.75 4.34 3.66 1r4iA1 ALA 549 HB3 0.00 -0.03 -0.43 -0.04 1.41 0.92 1r4iA1 SER 550 H 0.07 0.68 0.30 -0.55 8.46 8.96 1r4iA1 SER 550 HA 0.05 0.15 0.74 -0.75 4.49 4.68 1r4iA1 SER 550 HB2 0.05 -0.12 0.01 -0.04 3.95 3.85 1r4iA1 SER 550 HB3 0.15 0.06 0.02 -0.04 3.93 4.11 1r4iA1 GLY 551 H 0.18 0.24 0.21 -0.55 8.43 8.52 1r4iA1 GLY 551 HA2 -0.09 0.12 0.36 -0.51 4.01 3.89 1r4iA1 GLY 551 HA3 -0.21 0.10 0.28 -0.51 4.01 3.67 1r4iA1 ALA 552 H -0.27 0.20 0.07 -0.55 8.40 7.85 1r4iA1 ALA 552 HA -0.16 0.09 0.31 -0.75 4.34 3.83 1r4iA1 ALA 552 HB3 -0.14 0.03 0.00 -0.04 1.41 1.26 1r4iA1 HIS 553 H -0.07 0.66 0.31 -0.55 8.41 8.77 1r4iA1 HIS 553 HA -0.23 0.21 1.00 -0.75 4.63 4.86 1r4iA1 HIS 553 HB2 -0.01 -0.04 0.13 -0.04 3.26 3.31 1r4iA1 HIS 553 HB3 -0.18 0.03 0.02 -0.04 3.20 3.03 1r4iA1 HIS 553 HD2 -0.02 -0.03 0.06 -0.04 6.97 6.93 1r4iA1 HIS 553 HE1 -0.06 0.04 -0.13 -0.04 7.75 7.56 1r4iA1 TYR 554 H -0.40 0.21 0.12 -0.55 8.29 7.67 1r4iA1 TYR 554 HA -0.07 0.09 0.37 -0.75 4.56 4.20 1r4iA1 TYR 554 HB2 -0.38 0.01 -0.11 -0.04 3.06 2.54 1r4iA1 TYR 554 HB3 -0.33 0.31 0.35 -0.04 2.98 3.27 1r4iA1 TYR 554 HD2 -0.07 0.06 0.03 -0.04 7.15 7.13 1r4iA1 TYR 554 HE2 0.02 0.01 -0.00 -0.04 6.85 6.83 1r4iA1 GLY 555 H -0.04 -0.05 -1.33 -0.55 8.43 6.46 1r4iA1 GLY 555 HA2 -0.03 0.03 0.25 -0.51 4.01 3.75 1r4iA1 GLY 555 HA3 -0.05 0.16 0.46 -0.51 4.01 4.07 1r4iA1 ALA 556 H -0.04 0.29 0.12 -0.55 8.40 8.22 1r4iA1 ALA 556 HA -0.04 0.26 0.92 -0.75 4.34 4.72 1r4iA1 ALA 556 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1r4iA1 LEU 557 H -0.02 0.23 0.13 -0.55 8.37 8.16 1r4iA1 LEU 557 HA -0.02 0.16 0.39 -0.75 4.35 4.12 1r4iA1 LEU 557 HB2 -0.01 0.01 0.24 -0.04 1.64 1.84 1r4iA1 LEU 557 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 1r4iA1 LEU 557 HG -0.03 -0.03 -0.01 -0.04 1.64 1.52 1r4iA1 LEU 557 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 1r4iA1 LEU 557 HD23 -0.03 0.00 -0.18 -0.04 0.89 0.64 1r4iA1 THR 558 H 0.11 0.54 0.47 -0.55 8.28 8.85 1r4iA1 THR 558 HA 0.03 0.03 1.03 -0.75 4.39 4.73 1r4iA1 THR 558 HB 0.05 -0.17 0.08 -0.04 4.32 4.25 1r4iA1 THR 558 HG23 0.06 0.15 -0.10 -0.04 1.22 1.29 1r4iA1 CYS 559 H 0.01 0.00 0.16 -0.55 8.50 8.11 1r4iA1 CYS 559 HA 0.00 0.34 0.53 -0.75 4.58 4.70 1r4iA1 CYS 559 HB2 -0.03 0.10 0.06 -0.04 2.97 3.06 1r4iA1 CYS 559 HB3 -0.04 -0.07 0.02 -0.04 2.97 2.85 1r4iA1 GLY 560 H -0.01 0.27 0.12 -0.55 8.43 8.26 1r4iA1 GLY 560 HA2 -0.05 0.13 0.35 -0.51 4.01 3.93 1r4iA1 GLY 560 HA3 -0.01 0.10 0.36 -0.51 4.01 3.95 1r4iA1 SER 561 H -0.00 0.10 -0.06 -0.55 8.46 7.95 1r4iA1 SER 561 HA 0.04 0.11 0.28 -0.75 4.49 4.17 1r4iA1 SER 561 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 1r4iA1 SER 561 HB3 0.01 -0.11 0.04 -0.04 3.93 3.82 1r4iA1 CYS 562 H 0.00 -0.03 -0.27 -0.55 8.50 7.66 1r4iA1 CYS 562 HA 0.07 0.05 0.24 -0.75 4.58 4.19 1r4iA1 CYS 562 HB2 0.01 -0.12 0.11 -0.04 2.97 2.92 1r4iA1 CYS 562 HB3 0.03 0.13 -0.03 -0.04 2.97 3.06 1r4iA1 LYS 563 H 0.02 0.47 -0.35 -0.55 8.42 8.00 1r4iA1 LYS 563 HA 0.16 -0.02 0.27 -0.75 4.32 3.98 1r4iA1 LYS 563 HB2 -0.36 -0.03 0.08 -0.04 1.87 1.52 1r4iA1 LYS 563 HB3 -0.12 0.13 0.20 -0.04 1.79 1.95 1r4iA1 LYS 563 HG2 0.23 0.02 -0.28 -0.04 1.46 1.39 1r4iA1 LYS 563 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 1r4iA1 LYS 563 HD2 -0.20 0.01 -0.04 -0.04 1.69 1.42 1r4iA1 LYS 563 HD3 -0.92 -0.02 -0.04 -0.04 1.68 0.66 1r4iA1 LYS 563 HE2 -0.12 0.02 0.01 -0.04 2.99 2.87 1r4iA1 LYS 563 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1r4iA1 VAL 564 H 0.05 0.27 0.00 -0.55 8.24 8.01 1r4iA1 VAL 564 HA 0.10 -0.00 0.33 -0.75 4.13 3.81 1r4iA1 VAL 564 HB 0.07 -0.04 0.12 -0.04 2.12 2.24 1r4iA1 VAL 564 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1r4iA1 VAL 564 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1r4iA1 PHE 565 H 0.21 0.86 -0.07 -0.55 8.34 8.79 1r4iA1 PHE 565 HA 0.03 -0.05 0.25 -0.75 4.62 4.10 1r4iA1 PHE 565 HB2 0.02 -0.12 -0.17 -0.04 3.15 2.84 1r4iA1 PHE 565 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 1r4iA1 PHE 565 HD2 0.03 0.03 -0.23 -0.04 7.28 7.07 1r4iA1 PHE 565 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 1r4iA1 PHE 565 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 1r4iA1 PHE 566 H 0.41 0.72 -0.30 -0.55 8.34 8.62 1r4iA1 PHE 566 HA 0.06 -0.07 0.35 -0.75 4.62 4.21 1r4iA1 PHE 566 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 1r4iA1 PHE 566 HB3 -0.15 0.07 0.26 -0.04 3.06 3.20 1r4iA1 PHE 566 HD2 -0.30 -0.01 -0.09 -0.04 7.28 6.84 1r4iA1 PHE 566 HE2 -0.43 -0.02 -0.20 -0.04 7.38 6.69 1r4iA1 PHE 566 HZ -0.49 0.04 -0.26 -0.04 7.32 6.57 1r4iA1 LYS 567 H 0.10 0.31 0.10 -0.55 8.42 8.37 1r4iA1 LYS 567 HA -0.09 -0.06 0.30 -0.75 4.32 3.72 1r4iA1 LYS 567 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.84 1r4iA1 LYS 567 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 1r4iA1 LYS 567 HG2 0.10 -0.05 -0.03 -0.04 1.46 1.43 1r4iA1 LYS 567 HG3 0.00 0.06 -0.22 -0.04 1.46 1.25 1r4iA1 LYS 567 HD2 -0.04 -0.02 0.08 -0.04 1.69 1.67 1r4iA1 LYS 567 HD3 0.09 -0.02 0.04 -0.04 1.68 1.75 1r4iA1 LYS 567 HE2 0.10 0.00 0.02 -0.04 2.99 3.08 1r4iA1 LYS 567 HE3 0.10 -0.03 -0.00 -0.04 2.99 3.02 1r4iA1 ARG 568 H -0.07 0.49 -0.42 -0.55 8.46 7.90 1r4iA1 ARG 568 HA -0.08 -0.02 0.34 -0.75 4.34 3.83 1r4iA1 ARG 568 HB2 -0.20 0.00 0.18 -0.04 1.90 1.85 1r4iA1 ARG 568 HB3 -0.11 -0.06 0.01 -0.04 1.80 1.60 1r4iA1 ARG 568 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.51 1r4iA1 ARG 568 HG3 -0.03 0.21 -0.15 -0.04 1.67 1.66 1r4iA1 ARG 568 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.02 1r4iA1 ARG 568 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1r4iA1 ALA 569 H -0.32 0.31 0.13 -0.55 8.40 7.98 1r4iA1 ALA 569 HA -0.26 -0.08 0.22 -0.75 4.34 3.47 1r4iA1 ALA 569 HB3 -0.33 -0.03 0.06 -0.04 1.41 1.07 1r4iA1 ALA 570 H -0.43 0.94 -0.25 -0.55 8.40 8.11 1r4iA1 ALA 570 HA -0.55 -0.12 0.23 -0.75 4.34 3.15 1r4iA1 ALA 570 HB3 -0.50 -0.02 -0.22 -0.04 1.41 0.64 1r4iA1 GLU 571 H -0.13 0.36 -0.14 -0.55 8.60 8.14 1r4iA1 GLU 571 HA -0.06 0.11 1.01 -0.75 4.29 4.60 1r4iA1 GLU 571 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.98 1r4iA1 GLU 571 HB3 -0.04 0.02 0.22 -0.04 1.99 2.15 1r4iA1 GLU 571 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 1r4iA1 GLU 571 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1r4iA1 GLY 572 H -0.10 0.41 0.18 -0.55 8.43 8.37 1r4iA1 GLY 572 HA2 -0.08 -0.02 0.37 -0.51 4.01 3.77 1r4iA1 GLY 572 HA3 -0.12 0.12 0.34 -0.51 4.01 3.85 1r4iA1 LYS 573 H -0.09 0.18 0.05 -0.55 8.42 8.01 1r4iA1 LYS 573 HA -0.12 0.12 0.77 -0.75 4.32 4.34 1r4iA1 GLN 574 H -0.27 0.34 -0.09 -0.55 8.47 7.90 1r4iA1 GLN 574 HA -0.28 0.12 0.46 -0.75 4.36 3.91 1r4iA1 GLN 574 HB2 -0.97 -0.12 0.07 -0.04 2.15 1.09 1r4iA1 GLN 574 HB3 -1.58 -0.02 -0.03 -0.04 2.02 0.35 1r4iA1 GLN 574 HG2 -0.38 0.27 -0.03 -0.04 2.40 2.22 1r4iA1 GLN 574 HG3 -0.58 -0.07 -0.00 -0.04 2.39 1.70 1r4iA1 GLN 574 HE21 -0.13 0.01 -0.16 -0.04 6.97 6.65 1r4iA1 GLN 574 HE22 -0.21 -0.03 -0.07 -0.04 7.69 7.33 1r4iA1 LYS 575 H -0.25 0.07 0.05 -0.55 8.42 7.74 1r4iA1 LYS 575 HA -0.08 0.03 0.31 -0.75 4.32 3.83 1r4iA1 TYR 576 H -0.11 -0.01 -0.06 -0.55 8.29 7.55 1r4iA1 TYR 576 HA 0.01 0.18 0.49 -0.75 4.56 4.49 1r4iA1 TYR 576 HB2 0.04 -0.03 -0.04 -0.04 3.06 2.99 1r4iA1 TYR 576 HB3 0.05 -0.15 -0.01 -0.04 2.98 2.82 1r4iA1 TYR 576 HD2 0.04 0.07 -0.15 -0.04 7.15 7.07 1r4iA1 TYR 576 HE2 -0.12 0.05 -0.05 -0.04 6.85 6.69 1r4iA1 LEU 577 H 0.12 0.23 0.18 -0.55 8.37 8.36 1r4iA1 LEU 577 HA 0.07 0.19 1.08 -0.75 4.35 4.93 1r4iA1 LEU 577 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1r4iA1 LEU 577 HB3 0.04 0.05 -0.01 -0.04 1.64 1.68 1r4iA1 LEU 577 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 1r4iA1 LEU 577 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 1r4iA1 LEU 577 HD23 0.03 0.04 0.12 -0.04 0.89 1.04 1r4iA1 CYS 578 H 0.04 0.17 0.10 -0.55 8.50 8.27 1r4iA1 CYS 578 HA 0.03 -0.03 0.48 -0.75 4.58 4.30 1r4iA1 CYS 578 HB2 0.04 0.01 0.04 -0.04 2.97 3.01 1r4iA1 CYS 578 HB3 0.02 0.18 -0.07 -0.04 2.97 3.07 1r4iA1 ALA 579 H 0.01 -0.07 0.12 -0.55 8.40 7.92 1r4iA1 ALA 579 HA 0.01 0.27 0.78 -0.75 4.34 4.65 1r4iA1 ALA 579 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1r4iA1 SER 580 H 0.01 -0.08 0.07 -0.55 8.46 7.91 1r4iA1 SER 580 HA 0.01 0.28 0.61 -0.75 4.49 4.63 1r4iA1 SER 580 HB2 0.01 0.13 0.08 -0.04 3.95 4.13 1r4iA1 SER 580 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1r4iA1 ARG 581 H 0.01 0.07 0.02 -0.55 8.46 8.00 1r4iA1 ARG 581 HA 0.01 0.37 1.02 -0.75 4.34 4.99 1r4iA1 ARG 581 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 1r4iA1 ARG 581 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 1r4iA1 ARG 581 HG2 0.01 0.12 -0.14 -0.04 1.67 1.62 1r4iA1 ARG 581 HG3 0.01 -0.13 -0.28 -0.04 1.67 1.23 1r4iA1 ARG 581 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1r4iA1 ARG 581 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 1r4iA1 ASN 582 H 0.02 0.05 -0.22 -0.55 8.53 7.82 1r4iA1 ASN 582 HA 0.02 -0.12 0.29 -0.75 4.76 4.19 1r4iA1 ASN 582 HB2 0.02 0.24 0.00 -0.04 2.88 3.10 1r4iA1 ASN 582 HB3 0.02 0.02 0.15 -0.04 2.79 2.94 1r4iA1 ASN 582 HD21 0.01 0.05 -0.11 -0.04 7.03 6.94 1r4iA1 ASN 582 HD22 0.01 0.09 -0.32 -0.04 7.74 7.48 1r4iA1 ASP 583 H 0.01 -0.17 -0.19 -0.55 8.40 7.50 1r4iA1 ASP 583 HA 0.01 0.22 0.53 -0.75 4.63 4.64 1r4iA1 ASP 583 HB2 0.01 0.03 0.16 -0.04 2.71 2.86 1r4iA1 ASP 583 HB3 0.01 0.24 -0.19 -0.04 2.70 2.72 1r4iA1 CYS 584 H 0.01 -0.10 0.04 -0.55 8.50 7.90 1r4iA1 CYS 584 HA 0.00 0.10 0.40 -0.75 4.58 4.33 1r4iA1 CYS 584 HB2 -0.01 0.02 -0.04 -0.04 2.97 2.89 1r4iA1 CYS 584 HB3 -0.00 0.06 0.10 -0.04 2.97 3.09 1r4iA1 THR 585 H -0.00 0.14 0.12 -0.55 8.28 7.99 1r4iA1 THR 585 HA -0.01 0.25 0.90 -0.75 4.39 4.78 1r4iA1 THR 585 HB 0.00 0.04 -0.06 -0.04 4.32 4.26 1r4iA1 THR 585 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 1r4iA1 ILE 586 H -0.02 0.29 0.04 -0.55 8.25 8.00 1r4iA1 ILE 586 HA -0.04 0.08 0.76 -0.75 4.18 4.22 1r4iA1 ILE 586 HB -0.07 0.18 0.01 -0.04 1.89 1.98 1r4iA1 ILE 586 HG12 -0.03 0.09 0.00 -0.04 1.49 1.51 1r4iA1 ILE 586 HG13 -0.06 0.04 -0.11 -0.04 1.21 1.04 1r4iA1 ILE 586 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.63 1r4iA1 ILE 586 HD13 -0.04 -0.04 -0.42 -0.04 0.88 0.34 1r4iA1 ASP 587 H -0.04 0.14 0.17 -0.55 8.40 8.13 1r4iA1 ASP 587 HA -0.08 0.71 0.92 -0.75 4.63 5.43 1r4iA1 ASP 587 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 1r4iA1 ASP 587 HB3 -0.01 0.14 -0.11 -0.04 2.70 2.67 1r4iA1 LYS 588 H -0.23 0.35 0.10 -0.55 8.42 8.08 1r4iA1 LYS 588 HA -0.25 -0.05 0.31 -0.75 4.32 3.58 1r4iA1 LYS 588 HB2 -0.37 -0.06 0.07 -0.04 1.87 1.47 1r4iA1 LYS 588 HB3 -1.05 0.07 0.05 -0.04 1.79 0.81 1r4iA1 LYS 588 HG2 -0.66 0.07 -0.21 -0.04 1.46 0.62 1r4iA1 LYS 588 HG3 -0.29 -0.08 0.07 -0.04 1.46 1.13 1r4iA1 LYS 588 HD2 -0.25 -0.07 0.04 -0.04 1.69 1.37 1r4iA1 LYS 588 HD3 -0.69 0.07 -0.03 -0.04 1.68 0.99 1r4iA1 LYS 588 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1r4iA1 LYS 588 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.85 1r4iA1 PHE 589 H -0.28 0.07 -0.49 -0.55 8.34 7.09 1r4iA1 PHE 589 HA -0.01 0.21 0.85 -0.75 4.62 4.91 1r4iA1 PHE 589 HB2 -0.01 0.03 0.02 -0.04 3.15 3.14 1r4iA1 PHE 589 HB3 -0.01 0.05 0.17 -0.04 3.06 3.22 1r4iA1 PHE 589 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 1r4iA1 PHE 589 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 1r4iA1 PHE 589 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1r4iA1 ARG 590 H -0.02 0.74 0.11 -0.55 8.46 8.75 1r4iA1 ARG 590 HA 0.03 0.19 0.85 -0.75 4.34 4.65 1r4iA1 ARG 590 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1r4iA1 ARG 590 HB3 0.01 -0.04 0.23 -0.04 1.80 1.95 1r4iA1 ARG 590 HG2 0.05 0.07 0.05 -0.04 1.67 1.80 1r4iA1 ARG 590 HG3 0.11 -0.07 -0.55 -0.04 1.67 1.11 1r4iA1 ARG 590 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1r4iA1 ARG 590 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1r4iA1 ARG 591 H -0.06 0.25 -0.00 -0.55 8.46 8.09 1r4iA1 ARG 591 HA -0.10 0.06 0.31 -0.75 4.34 3.86 1r4iA1 ARG 591 HB2 -0.19 0.02 -0.08 -0.04 1.90 1.61 1r4iA1 ARG 591 HB3 -0.13 -0.04 -0.09 -0.04 1.80 1.50 1r4iA1 ARG 591 HG2 -0.10 0.15 -0.03 -0.04 1.67 1.66 1r4iA1 ARG 591 HG3 -0.07 0.04 -0.14 -0.04 1.67 1.46 1r4iA1 ARG 591 HD2 -0.08 0.01 -0.11 -0.04 3.22 3.00 1r4iA1 ARG 591 HD3 -0.12 -0.12 -0.08 -0.04 3.22 2.86 1r4iA1 LYS 592 H -0.03 0.04 -0.48 -0.55 8.42 7.40 1r4iA1 LYS 592 HA -0.03 0.10 0.34 -0.75 4.32 3.98 1r4iA1 LYS 592 HB2 0.00 0.00 -0.03 -0.04 1.87 1.80 1r4iA1 LYS 592 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.79 1r4iA1 LYS 592 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.30 1r4iA1 LYS 592 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.34 1r4iA1 LYS 592 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1r4iA1 LYS 592 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1r4iA1 LYS 592 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1r4iA1 LYS 592 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1r4iA1 ASN 593 H -0.02 0.13 -0.33 -0.55 8.53 7.76 1r4iA1 ASN 593 HA -0.01 0.06 0.32 -0.75 4.76 4.37 1r4iA1 ASN 593 HB2 -0.02 0.12 0.22 -0.04 2.88 3.16 1r4iA1 ASN 593 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.75 1r4iA1 ASN 593 HD21 0.01 0.03 0.08 -0.04 7.03 7.11 1r4iA1 ASN 593 HD22 0.00 -0.03 0.09 -0.04 7.74 7.76 1r4iA1 CYS 594 H -0.04 0.15 -0.06 -0.55 8.50 8.00 1r4iA1 CYS 594 HA -0.03 0.38 1.01 -0.75 4.58 5.18 1r4iA1 CYS 594 HB2 -0.01 0.01 0.04 -0.04 2.97 2.98 1r4iA1 CYS 594 HB3 -0.02 0.01 0.13 -0.04 2.97 3.04 1r4iA1 PRO 595 HA -0.10 0.09 0.32 -0.51 4.44 4.23 1r4iA1 PRO 595 HB2 -0.83 -0.09 0.05 -0.04 2.28 1.37 1r4iA1 PRO 595 HB3 -1.25 0.05 0.03 -0.04 2.02 0.80 1r4iA1 PRO 595 HG2 -0.38 0.06 0.09 -0.04 2.03 1.75 1r4iA1 PRO 595 HG3 -0.24 0.14 0.01 -0.04 2.03 1.90 1r4iA1 PRO 595 HD2 -0.09 0.01 0.23 -0.04 3.68 3.78 1r4iA1 PRO 595 HD3 -0.09 0.82 0.21 -0.04 3.65 4.55 1r4iA1 SER 596 H 0.03 0.18 -0.28 -0.55 8.46 7.84 1r4iA1 SER 596 HA 0.23 0.09 0.18 -0.75 4.49 4.23 1r4iA1 SER 596 HB2 0.12 0.08 -0.38 -0.04 3.95 3.74 1r4iA1 SER 596 HB3 0.06 -0.19 -0.13 -0.04 3.93 3.63 1r4iA1 CYS 597 H 0.03 -0.00 -0.26 -0.55 8.50 7.72 1r4iA1 CYS 597 HA 0.04 0.07 0.24 -0.75 4.58 4.18 1r4iA1 CYS 597 HB2 -0.00 0.08 0.02 -0.04 2.97 3.03 1r4iA1 CYS 597 HB3 0.00 0.13 -0.12 -0.04 2.97 2.95 1r4iA1 ARG 598 H -0.03 0.47 -0.24 -0.55 8.46 8.10 1r4iA1 ARG 598 HA -0.08 -0.03 0.25 -0.75 4.34 3.73 1r4iA1 ARG 598 HB2 -0.22 -0.01 0.04 -0.04 1.90 1.67 1r4iA1 ARG 598 HB3 -0.20 0.16 0.19 -0.04 1.80 1.90 1r4iA1 ARG 598 HG2 -0.64 0.03 -0.32 -0.04 1.67 0.69 1r4iA1 ARG 598 HG3 -0.38 -0.10 -0.13 -0.04 1.67 1.02 1r4iA1 ARG 598 HD2 -0.57 0.12 -0.07 -0.04 3.22 2.66 1r4iA1 ARG 598 HD3 -2.19 0.04 -0.08 -0.04 3.22 0.95 1r4iA1 LEU 599 H 0.17 0.57 0.02 -0.55 8.37 8.59 1r4iA1 LEU 599 HA 0.28 -0.07 0.34 -0.75 4.35 4.14 1r4iA1 LEU 599 HB2 0.55 -0.04 0.04 -0.04 1.64 2.15 1r4iA1 LEU 599 HB3 0.32 0.10 0.08 -0.04 1.64 2.09 1r4iA1 LEU 599 HG 0.15 -0.09 -0.07 -0.04 1.64 1.59 1r4iA1 LEU 599 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 1r4iA1 LEU 599 HD23 0.30 0.01 -0.17 -0.04 0.89 0.99 1r4iA1 ARG 600 H 0.16 0.73 -0.15 -0.55 8.46 8.64 1r4iA1 ARG 600 HA 0.24 -0.05 0.33 -0.75 4.34 4.11 1r4iA1 ARG 600 HB2 0.10 -0.06 0.02 -0.04 1.90 1.92 1r4iA1 ARG 600 HB3 0.08 0.10 0.11 -0.04 1.80 2.05 1r4iA1 ARG 600 HG2 0.08 0.02 -0.23 -0.04 1.67 1.49 1r4iA1 ARG 600 HG3 0.08 -0.03 0.01 -0.04 1.67 1.68 1r4iA1 ARG 600 HD2 0.04 0.03 -0.02 -0.04 3.22 3.22 1r4iA1 ARG 600 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1r4iA1 LYS 601 H 0.07 0.78 -0.04 -0.55 8.42 8.68 1r4iA1 LYS 601 HA 0.06 -0.01 0.37 -0.75 4.32 3.98 1r4iA1 LYS 601 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1r4iA1 LYS 601 HB3 0.01 0.02 0.11 -0.04 1.79 1.88 1r4iA1 LYS 601 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1r4iA1 LYS 601 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1r4iA1 LYS 601 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.55 1r4iA1 LYS 601 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.68 1r4iA1 LYS 601 HE2 -0.01 0.13 0.10 -0.04 2.99 3.17 1r4iA1 LYS 601 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 1r4iA1 CYS 602 H 0.11 0.50 -0.26 -0.55 8.50 8.29 1r4iA1 CYS 602 HA 0.06 -0.05 0.35 -0.75 4.58 4.19 1r4iA1 CYS 602 HB2 0.18 0.30 0.27 -0.04 2.97 3.68 1r4iA1 CYS 602 HB3 0.26 -0.09 -0.04 -0.04 2.97 3.05 1r4iA1 TYR 603 H 0.20 0.48 0.08 -0.55 8.29 8.50 1r4iA1 TYR 603 HA 0.17 0.02 0.33 -0.75 4.56 4.33 1r4iA1 TYR 603 HB2 0.08 0.07 0.14 -0.04 3.06 3.31 1r4iA1 TYR 603 HB3 0.07 -0.00 0.00 -0.04 2.98 3.01 1r4iA1 TYR 603 HD2 0.08 0.03 -0.06 -0.04 7.15 7.17 1r4iA1 TYR 603 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1r4iA1 GLU 604 H 0.16 0.53 -0.55 -0.55 8.60 8.19 1r4iA1 GLU 604 HA 0.10 0.01 0.47 -0.75 4.29 4.11 1r4iA1 GLU 604 HB2 0.09 0.17 0.13 -0.04 2.09 2.44 1r4iA1 GLU 604 HB3 0.06 0.01 0.04 -0.04 1.99 2.05 1r4iA1 GLU 604 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1r4iA1 GLU 604 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 1r4iA1 ALA 605 H 0.06 0.64 0.16 -0.55 8.40 8.72 1r4iA1 ALA 605 HA 0.03 -0.01 0.44 -0.75 4.34 4.04 1r4iA1 ALA 605 HB3 0.01 -0.04 0.11 -0.04 1.41 1.45 1r4iA1 GLY 606 H 0.07 0.24 -0.96 -0.55 8.43 7.23 1r4iA1 GLY 606 HA2 0.07 0.09 0.28 -0.51 4.01 3.93 1r4iA1 GLY 606 HA3 0.03 0.04 0.59 -0.51 4.01 4.16 1r4iA1 MET 607 H -0.01 0.25 -0.16 -0.55 8.47 8.00 1r4iA1 MET 607 HA -0.12 0.14 0.37 -0.75 4.52 4.15 1r4iA1 MET 607 HB2 -0.20 -0.04 -0.19 -0.04 2.15 1.68 1r4iA1 MET 607 HB3 -1.03 -0.05 -0.03 -0.04 2.03 0.88 1r4iA1 MET 607 HG2 -0.23 0.05 -0.13 -0.04 2.63 2.27 1r4iA1 MET 607 HG3 -0.13 0.01 -0.15 -0.04 2.56 2.25 1r4iA1 MET 607 HE3 -0.00 -0.03 -0.09 -0.04 2.10 1.94 1r4iA1 THR 608 H -0.30 0.27 0.24 -0.55 8.28 7.94 1r4iA1 THR 608 HA 0.16 0.00 0.37 -0.75 4.39 4.17 1r4iA1 THR 608 HB 0.09 0.28 0.13 -0.04 4.32 4.79 1r4iA1 THR 608 HG23 0.03 0.02 -0.23 -0.04 1.22 1.00 1r4iA1 LEU 609 H 0.13 0.01 0.21 -0.55 8.37 8.17 1r4iA1 LEU 609 HA 0.19 0.22 1.01 -0.75 4.35 5.01 1r4iA1 LEU 609 HB2 0.10 -0.03 0.09 -0.04 1.64 1.76 1r4iA1 LEU 609 HB3 0.10 0.05 0.04 -0.04 1.64 1.79 1r4iA1 LEU 609 HG 0.21 -0.07 -0.17 -0.04 1.64 1.57 1r4iA1 LEU 609 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1r4iA1 LEU 609 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 1r4iA1 GLY 610 H 0.09 -0.21 0.19 -0.55 8.43 7.95 1r4iA1 GLY 610 HA2 0.06 0.06 0.22 -0.51 4.01 3.83 1r4iA1 GLY 610 HA3 0.06 0.23 0.82 -0.51 4.01 4.61 1r4iA1 ALA 611 H 0.07 -0.15 0.11 -0.55 8.40 7.88 1r4iA1 ALA 611 HA 0.05 0.05 0.21 -0.75 4.34 3.90 1r4iA1 ALA 611 HB3 0.04 0.09 0.02 -0.04 1.41 1.52