============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 34 0.900 39.434 45.520 0.874 -99.200 -91.000 TRP 41 1.040 39.788 47.988 -11.979 -99.200 -91.000 TRP6 41 1.020 39.147 45.895 -12.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7rN1 GLY 531 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2x7rN1 GLY 531 HA3 -0.00 0.00 0.13 -0.51 4.01 3.64 2x7rN1 ALA 532 H 0.00 0.23 0.09 -0.55 8.40 8.18 2x7rN1 ALA 532 HA 0.00 0.03 0.50 -0.75 4.34 4.11 2x7rN1 ALA 532 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2x7rN1 ALA 533 H 0.00 0.15 0.20 -0.55 8.40 8.21 2x7rN1 ALA 533 HA 0.00 0.01 0.38 -0.75 4.34 3.98 2x7rN1 ALA 533 HB3 0.00 0.02 0.20 -0.04 1.41 1.60 2x7rN1 SER 534 H 0.00 1.27 0.26 -0.55 8.46 9.45 2x7rN1 SER 534 HA 0.00 0.13 0.73 -0.75 4.49 4.59 2x7rN1 SER 534 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2x7rN1 SER 534 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2x7rN1 MET 535 H 0.00 0.36 0.20 -0.55 8.47 8.48 2x7rN1 MET 535 HA 0.00 0.11 0.55 -0.75 4.52 4.43 2x7rN1 MET 535 HB2 0.00 -0.17 0.17 -0.04 2.15 2.11 2x7rN1 MET 535 HB3 0.00 0.06 0.04 -0.04 2.03 2.09 2x7rN1 MET 535 HG2 0.00 0.07 0.10 -0.04 2.63 2.76 2x7rN1 MET 535 HG3 0.00 0.07 0.04 -0.04 2.56 2.63 2x7rN1 MET 535 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2x7rN1 THR 536 H 0.00 0.17 -0.09 -0.55 8.28 7.80 2x7rN1 THR 536 HA 0.00 0.05 0.24 -0.75 4.39 3.93 2x7rN1 THR 536 HB 0.00 0.14 -0.10 -0.04 4.32 4.32 2x7rN1 THR 536 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 2x7rN1 LEU 537 H 0.00 0.00 -1.08 -0.55 8.37 6.75 2x7rN1 LEU 537 HA 0.00 0.09 0.42 -0.75 4.35 4.11 2x7rN1 LEU 537 HB2 0.00 0.17 0.13 -0.04 1.64 1.90 2x7rN1 LEU 537 HB3 0.00 0.03 0.16 -0.04 1.64 1.78 2x7rN1 LEU 537 HG 0.00 -0.03 -0.10 -0.04 1.64 1.47 2x7rN1 LEU 537 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2x7rN1 LEU 537 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2x7rN1 THR 538 H 0.00 0.71 0.15 -0.55 8.28 8.59 2x7rN1 THR 538 HA 0.00 0.07 0.76 -0.75 4.39 4.46 2x7rN1 THR 538 HB 0.00 -0.05 0.06 -0.04 4.32 4.28 2x7rN1 THR 538 HG23 0.00 -0.00 0.05 -0.04 1.22 1.22 2x7rN1 VAL 539 H 0.00 0.68 -0.10 -0.55 8.24 8.27 2x7rN1 VAL 539 HA 0.00 0.03 0.32 -0.75 4.13 3.73 2x7rN1 VAL 539 HB 0.00 0.08 -0.06 -0.04 2.12 2.10 2x7rN1 VAL 539 HG13 0.00 0.09 -0.09 -0.04 0.97 0.93 2x7rN1 VAL 539 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2x7rN1 GLN 540 H 0.00 0.35 -0.32 -0.55 8.47 7.96 2x7rN1 GLN 540 HA 0.00 0.07 0.58 -0.75 4.36 4.26 2x7rN1 GLN 540 HB2 0.00 0.16 0.14 -0.04 2.15 2.40 2x7rN1 GLN 540 HB3 0.00 -0.00 -0.05 -0.04 2.02 1.93 2x7rN1 GLN 540 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2x7rN1 GLN 540 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 2x7rN1 GLN 540 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2x7rN1 GLN 540 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2x7rN1 ALA 541 H 0.00 0.30 -0.18 -0.55 8.40 7.97 2x7rN1 ALA 541 HA 0.00 -0.00 0.46 -0.75 4.34 4.04 2x7rN1 ALA 541 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 2x7rN1 ARG 542 H 0.00 0.80 -0.17 -0.55 8.46 8.54 2x7rN1 ARG 542 HA 0.00 0.00 0.57 -0.75 4.34 4.16 2x7rN1 ARG 542 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 2x7rN1 ARG 542 HB3 0.00 0.19 0.17 -0.04 1.80 2.12 2x7rN1 ARG 542 HG2 0.00 -0.03 -0.30 -0.04 1.67 1.30 2x7rN1 ARG 542 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 2x7rN1 ARG 542 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2x7rN1 ARG 542 HD3 0.00 0.08 -0.02 -0.04 3.22 3.24 2x7rN1 GLN 543 H 0.00 0.34 -0.24 -0.55 8.47 8.02 2x7rN1 GLN 543 HA 0.00 0.01 0.47 -0.75 4.36 4.09 2x7rN1 GLN 543 HB2 0.00 0.10 0.24 -0.04 2.15 2.45 2x7rN1 GLN 543 HB3 0.00 0.09 0.19 -0.04 2.02 2.25 2x7rN1 GLN 543 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2x7rN1 GLN 543 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 2x7rN1 GLN 543 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2x7rN1 GLN 543 HE22 0.00 -0.01 0.03 -0.04 7.69 7.66 2x7rN1 LEU 544 H 0.00 0.46 -0.14 -0.55 8.37 8.15 2x7rN1 LEU 544 HA 0.00 0.04 0.48 -0.75 4.35 4.11 2x7rN1 LEU 544 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 2x7rN1 LEU 544 HB3 0.00 0.08 0.21 -0.04 1.64 1.89 2x7rN1 LEU 544 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 2x7rN1 LEU 544 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2x7rN1 LEU 544 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 2x7rN1 LEU 545 H 0.00 0.59 0.08 -0.55 8.37 8.49 2x7rN1 LEU 545 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 2x7rN1 LEU 545 HB2 0.00 0.11 0.11 -0.04 1.64 1.82 2x7rN1 LEU 545 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 2x7rN1 LEU 545 HG 0.00 0.09 0.14 -0.04 1.64 1.83 2x7rN1 LEU 545 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 2x7rN1 LEU 545 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2x7rN1 SER 546 H 0.00 0.31 -0.66 -0.55 8.46 7.57 2x7rN1 SER 546 HA 0.00 0.01 0.62 -0.75 4.49 4.37 2x7rN1 SER 546 HB2 0.00 0.10 0.12 -0.04 3.95 4.12 2x7rN1 SER 546 HB3 0.00 0.24 0.16 -0.04 3.93 4.29 2x7rN1 GLY 547 H 0.00 0.48 0.10 -0.55 8.43 8.47 2x7rN1 GLY 547 HA2 0.00 0.00 0.58 -0.51 4.01 4.08 2x7rN1 GLY 547 HA3 0.00 0.04 0.39 -0.51 4.01 3.93 2x7rN1 ILE 548 H 0.00 0.73 -0.02 -0.55 8.25 8.41 2x7rN1 ILE 548 HA 0.00 0.03 0.43 -0.75 4.18 3.88 2x7rN1 ILE 548 HB 0.00 0.03 0.16 -0.04 1.89 2.03 2x7rN1 ILE 548 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2x7rN1 ILE 548 HG13 0.00 0.10 -0.03 -0.04 1.21 1.23 2x7rN1 ILE 548 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 2x7rN1 ILE 548 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.78 2x7rN1 VAL 549 H 0.00 0.65 -0.08 -0.55 8.24 8.26 2x7rN1 VAL 549 HA 0.00 0.01 0.54 -0.75 4.13 3.93 2x7rN1 VAL 549 HB 0.00 0.09 0.23 -0.04 2.12 2.40 2x7rN1 VAL 549 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2x7rN1 VAL 549 HG23 0.00 0.03 0.10 -0.04 0.95 1.04 2x7rN1 GLN 550 H 0.00 0.57 -0.09 -0.55 8.47 8.41 2x7rN1 GLN 550 HA 0.00 0.00 0.48 -0.75 4.36 4.09 2x7rN1 GLN 550 HB2 0.00 0.21 0.22 -0.04 2.15 2.54 2x7rN1 GLN 550 HB3 0.00 -0.02 0.00 -0.04 2.02 1.97 2x7rN1 GLN 550 HG2 0.00 0.00 0.07 -0.04 2.40 2.44 2x7rN1 GLN 550 HG3 0.00 0.01 0.05 -0.04 2.39 2.40 2x7rN1 GLN 550 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2x7rN1 GLN 550 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 2x7rN1 GLN 551 H 0.00 0.55 -0.22 -0.55 8.47 8.26 2x7rN1 GLN 551 HA 0.00 -0.05 0.37 -0.75 4.36 3.93 2x7rN1 GLN 551 HB2 0.00 0.08 0.17 -0.04 2.15 2.36 2x7rN1 GLN 551 HB3 0.00 0.14 0.18 -0.04 2.02 2.30 2x7rN1 GLN 551 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 2x7rN1 GLN 551 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.24 2x7rN1 GLN 551 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 2x7rN1 GLN 551 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2x7rN1 GLN 552 H 0.00 0.48 -0.29 -0.55 8.47 8.11 2x7rN1 GLN 552 HA 0.00 0.02 0.77 -0.75 4.36 4.40 2x7rN1 GLN 552 HB2 0.00 0.16 0.19 -0.04 2.15 2.46 2x7rN1 GLN 552 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2x7rN1 GLN 552 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 2x7rN1 GLN 552 HG3 0.00 0.13 0.04 -0.04 2.39 2.52 2x7rN1 GLN 552 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2x7rN1 GLN 552 HE22 -0.00 -0.03 0.05 -0.04 7.69 7.66 2x7rN1 ASN 553 H 0.00 0.50 0.02 -0.55 8.53 8.51 2x7rN1 ASN 553 HA 0.00 0.01 0.63 -0.75 4.76 4.65 2x7rN1 ASN 553 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 2x7rN1 ASN 553 HB3 0.00 0.11 0.16 -0.04 2.79 3.03 2x7rN1 ASN 553 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 2x7rN1 ASN 553 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 2x7rN1 ASN 554 H 0.00 0.61 -0.03 -0.55 8.53 8.56 2x7rN1 ASN 554 HA 0.00 0.02 0.46 -0.75 4.76 4.49 2x7rN1 ASN 554 HB2 0.00 0.18 0.18 -0.04 2.88 3.21 2x7rN1 ASN 554 HB3 0.00 -0.03 -0.04 -0.04 2.79 2.68 2x7rN1 ASN 554 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2x7rN1 ASN 554 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2x7rN1 LEU 555 H 0.00 0.50 -0.12 -0.55 8.37 8.20 2x7rN1 LEU 555 HA 0.00 0.01 0.47 -0.75 4.35 4.08 2x7rN1 LEU 555 HB2 0.00 0.08 0.21 -0.04 1.64 1.89 2x7rN1 LEU 555 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 2x7rN1 LEU 555 HG 0.00 0.29 0.18 -0.04 1.64 2.07 2x7rN1 LEU 555 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2x7rN1 LEU 555 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2x7rN1 LEU 556 H 0.00 0.61 -0.16 -0.55 8.37 8.28 2x7rN1 LEU 556 HA -0.00 -0.01 0.47 -0.75 4.35 4.06 2x7rN1 LEU 556 HB2 -0.00 0.10 0.18 -0.04 1.64 1.88 2x7rN1 LEU 556 HB3 0.00 0.09 0.21 -0.04 1.64 1.91 2x7rN1 LEU 556 HG -0.00 -0.02 -0.12 -0.04 1.64 1.46 2x7rN1 LEU 556 HD13 -0.01 -0.02 0.08 -0.04 0.93 0.94 2x7rN1 LEU 556 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2x7rN1 ARG 557 H 0.01 0.59 -0.16 -0.55 8.46 8.34 2x7rN1 ARG 557 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 2x7rN1 ARG 557 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 2x7rN1 ARG 557 HB3 0.01 -0.07 0.07 -0.04 1.80 1.78 2x7rN1 ARG 557 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 2x7rN1 ARG 557 HG3 0.01 0.32 0.13 -0.04 1.67 2.08 2x7rN1 ARG 557 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 2x7rN1 ARG 557 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2x7rN1 ALA 558 H 0.01 0.53 -0.17 -0.55 8.40 8.22 2x7rN1 ALA 558 HA 0.01 0.00 0.53 -0.75 4.34 4.13 2x7rN1 ALA 558 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 2x7rN1 ILE 559 H 0.00 0.65 -0.04 -0.55 8.25 8.32 2x7rN1 ILE 559 HA -0.00 -0.00 0.51 -0.75 4.18 3.93 2x7rN1 ILE 559 HB -0.01 0.17 0.22 -0.04 1.89 2.23 2x7rN1 ILE 559 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.44 2x7rN1 ILE 559 HG13 -0.00 0.14 0.13 -0.04 1.21 1.44 2x7rN1 ILE 559 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2x7rN1 ILE 559 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2x7rN1 GLU 560 H -0.00 0.52 -0.17 -0.55 8.60 8.40 2x7rN1 GLU 560 HA -0.06 0.01 0.47 -0.75 4.29 3.96 2x7rN1 GLU 560 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 2x7rN1 GLU 560 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 2x7rN1 GLU 560 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 2x7rN1 GLU 560 HG3 -0.00 0.38 0.09 -0.04 2.34 2.77 2x7rN1 ALA 561 H 0.04 0.52 -0.10 -0.55 8.40 8.31 2x7rN1 ALA 561 HA 0.20 0.01 0.57 -0.75 4.34 4.36 2x7rN1 ALA 561 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 2x7rN1 GLN 562 H 0.02 0.60 -0.11 -0.55 8.47 8.43 2x7rN1 GLN 562 HA 0.03 0.01 0.56 -0.75 4.36 4.20 2x7rN1 GLN 562 HB2 0.00 0.11 0.23 -0.04 2.15 2.45 2x7rN1 GLN 562 HB3 0.01 -0.05 0.01 -0.04 2.02 1.94 2x7rN1 GLN 562 HG2 0.02 -0.06 0.05 -0.04 2.40 2.36 2x7rN1 GLN 562 HG3 0.01 0.21 0.06 -0.04 2.39 2.62 2x7rN1 GLN 562 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2x7rN1 GLN 562 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2x7rN1 GLN 563 H -0.03 0.67 -0.06 -0.55 8.47 8.51 2x7rN1 GLN 563 HA -0.03 0.00 0.54 -0.75 4.36 4.12 2x7rN1 GLN 563 HB2 -0.07 0.09 0.17 -0.04 2.15 2.30 2x7rN1 GLN 563 HB3 -0.18 0.17 0.19 -0.04 2.02 2.15 2x7rN1 GLN 563 HG2 -0.09 -0.01 0.02 -0.04 2.40 2.28 2x7rN1 GLN 563 HG3 -0.15 -0.02 -0.11 -0.04 2.39 2.07 2x7rN1 GLN 563 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.94 2x7rN1 GLN 563 HE22 -0.03 0.04 0.07 -0.04 7.69 7.73 2x7rN1 HIS 564 H -0.07 0.51 -0.14 -0.55 8.41 8.16 2x7rN1 HIS 564 HA -0.01 -0.00 0.51 -0.75 4.63 4.38 2x7rN1 HIS 564 HB2 -0.01 0.16 0.24 -0.04 3.26 3.61 2x7rN1 HIS 564 HB3 -0.02 -0.04 -0.00 -0.04 3.20 3.10 2x7rN1 HIS 564 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.90 2x7rN1 HIS 564 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2x7rN1 LEU 565 H 0.09 0.64 -0.03 -0.55 8.37 8.53 2x7rN1 LEU 565 HA 0.05 -0.02 0.47 -0.75 4.35 4.10 2x7rN1 LEU 565 HB2 0.05 0.09 0.19 -0.04 1.64 1.92 2x7rN1 LEU 565 HB3 0.04 0.13 0.18 -0.04 1.64 1.95 2x7rN1 LEU 565 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 2x7rN1 LEU 565 HD13 0.04 -0.02 0.09 -0.04 0.93 0.99 2x7rN1 LEU 565 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2x7rN1 LEU 566 H 0.03 0.46 -0.44 -0.55 8.37 7.88 2x7rN1 LEU 566 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 2x7rN1 LEU 566 HB2 0.01 0.16 0.30 -0.04 1.64 2.07 2x7rN1 LEU 566 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2x7rN1 LEU 566 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2x7rN1 LEU 566 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2x7rN1 LEU 566 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2x7rN1 GLN 567 H 0.04 0.55 0.01 -0.55 8.47 8.52 2x7rN1 GLN 567 HA 0.07 -0.00 0.58 -0.75 4.36 4.25 2x7rN1 GLN 567 HB2 0.05 0.10 0.18 -0.04 2.15 2.44 2x7rN1 GLN 567 HB3 0.06 -0.06 0.09 -0.04 2.02 2.06 2x7rN1 GLN 567 HG2 -0.00 0.21 0.09 -0.04 2.40 2.65 2x7rN1 GLN 567 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2x7rN1 GLN 567 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 2x7rN1 GLN 567 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2x7rN1 LEU 568 H 0.07 0.55 -0.15 -0.55 8.37 8.29 2x7rN1 LEU 568 HA 0.12 0.01 0.54 -0.75 4.35 4.26 2x7rN1 LEU 568 HB2 0.07 0.19 0.17 -0.04 1.64 2.02 2x7rN1 LEU 568 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 2x7rN1 LEU 568 HG 0.01 0.09 0.05 -0.04 1.64 1.75 2x7rN1 LEU 568 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2x7rN1 LEU 568 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.72 2x7rN1 THR 569 H 0.09 0.44 -0.19 -0.55 8.28 8.07 2x7rN1 THR 569 HA 0.11 0.03 0.47 -0.75 4.39 4.25 2x7rN1 THR 569 HB 0.05 -0.05 0.08 -0.04 4.32 4.35 2x7rN1 THR 569 HG23 0.05 0.11 0.07 -0.04 1.22 1.41 2x7rN1 VAL 570 H 0.10 0.52 -0.08 -0.55 8.24 8.23 2x7rN1 VAL 570 HA 0.05 0.03 0.53 -0.75 4.13 3.99 2x7rN1 VAL 570 HB 0.10 0.05 0.25 -0.04 2.12 2.47 2x7rN1 VAL 570 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2x7rN1 VAL 570 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2x7rN1 TRP 571 H 0.28 0.66 0.05 -0.55 7.97 8.42 2x7rN1 TRP 571 HA 0.01 -0.02 0.46 -0.75 4.62 4.31 2x7rN1 TRP 571 HB2 0.01 0.04 0.18 -0.04 3.23 3.42 2x7rN1 TRP 571 HB3 0.01 0.10 0.23 -0.04 3.23 3.53 2x7rN1 TRP 571 HD1 0.01 -0.02 0.02 -0.04 7.22 7.19 2x7rN1 TRP 571 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.13 2x7rN1 TRP 571 HE3 0.01 0.10 0.03 -0.04 7.59 7.69 2x7rN1 TRP 571 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.37 2x7rN1 TRP 571 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 2x7rN1 TRP 571 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2x7rN1 GLY 572 H 0.39 0.72 -0.12 -0.55 8.43 8.88 2x7rN1 GLY 572 HA2 -0.28 -0.04 0.38 -0.51 4.01 3.55 2x7rN1 GLY 572 HA3 0.07 0.08 0.31 -0.51 4.01 3.96 2x7rN1 ILE 573 H -0.01 0.48 -0.38 -0.55 8.25 7.79 2x7rN1 ILE 573 HA -0.06 0.01 0.53 -0.75 4.18 3.90 2x7rN1 ILE 573 HB -0.01 0.12 0.24 -0.04 1.89 2.20 2x7rN1 ILE 573 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.41 2x7rN1 ILE 573 HG13 0.00 0.13 0.09 -0.04 1.21 1.39 2x7rN1 ILE 573 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.77 2x7rN1 ILE 573 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.77 2x7rN1 LYS 574 H -0.11 0.69 0.07 -0.55 8.42 8.52 2x7rN1 LYS 574 HA -0.08 0.01 0.60 -0.75 4.32 4.10 2x7rN1 LYS 574 HB2 -0.11 0.12 0.18 -0.04 1.87 2.02 2x7rN1 LYS 574 HB3 -0.09 -0.06 0.08 -0.04 1.79 1.69 2x7rN1 LYS 574 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2x7rN1 LYS 574 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.46 2x7rN1 LYS 574 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 2x7rN1 LYS 574 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2x7rN1 LYS 574 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2x7rN1 LYS 574 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2x7rN1 GLN 575 H -0.35 0.46 -0.30 -0.55 8.47 7.73 2x7rN1 GLN 575 HA -0.26 0.08 0.58 -0.75 4.36 4.01 2x7rN1 GLN 575 HB2 -0.41 0.11 -0.02 -0.04 2.15 1.78 2x7rN1 GLN 575 HB3 -0.39 -0.04 0.02 -0.04 2.02 1.57 2x7rN1 GLN 575 HG2 -1.05 0.45 -0.04 -0.04 2.40 1.73 2x7rN1 GLN 575 HG3 -1.64 -0.06 -0.09 -0.04 2.39 0.55 2x7rN1 GLN 575 HE21 -0.30 -0.03 -0.09 -0.04 6.97 6.51 2x7rN1 GLN 575 HE22 -0.54 -0.03 -0.23 -0.04 7.69 6.85 2x7rN1 LEU 576 H -0.16 0.27 -0.24 -0.55 8.37 7.70 2x7rN1 LEU 576 HA -0.09 0.09 0.53 -0.75 4.35 4.13 2x7rN1 LEU 576 HB2 -0.07 0.10 0.13 -0.04 1.64 1.77 2x7rN1 LEU 576 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 2x7rN1 LEU 576 HG -0.11 0.21 0.10 -0.04 1.64 1.80 2x7rN1 LEU 576 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 2x7rN1 LEU 576 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.77 2x7rN1 GLN 577 H -0.09 0.32 -0.20 -0.55 8.47 7.96 2x7rN1 GLN 577 HA -0.04 0.10 0.67 -0.75 4.36 4.34 2x7rN1 GLN 577 HB2 -0.06 0.06 0.18 -0.04 2.15 2.30 2x7rN1 GLN 577 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 2x7rN1 GLN 577 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.36 2x7rN1 GLN 577 HG3 -0.04 0.18 0.11 -0.04 2.39 2.59 2x7rN1 GLN 577 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.87 2x7rN1 GLN 577 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2x7rN1 ALA 578 H -0.09 0.48 -0.19 -0.55 8.40 8.06 2x7rN1 ALA 578 HA -0.04 0.05 0.33 -0.75 4.34 3.92 2x7rN1 ALA 578 HB3 -0.07 -0.00 0.17 -0.04 1.41 1.47 2x7rN1 ARG 579 H -0.05 0.06 -1.39 -0.55 8.46 6.53 2x7rN1 ARG 579 HA -0.04 0.09 0.52 -0.75 4.34 4.16 2x7rN1 ARG 579 HB2 -0.06 0.18 -0.01 -0.04 1.90 1.97 2x7rN1 ARG 579 HB3 -0.04 -0.06 0.00 -0.04 1.80 1.66 2x7rN1 ARG 579 HG2 -0.04 -0.09 0.05 -0.04 1.67 1.55 2x7rN1 ARG 579 HG3 -0.04 -0.02 0.17 -0.04 1.67 1.74 2x7rN1 ARG 579 HD2 -0.09 0.27 -0.16 -0.04 3.22 3.20 2x7rN1 ARG 579 HD3 -0.08 -0.08 -0.03 -0.04 3.22 2.98 2x7rN1 ILE 580 H -0.04 0.44 -0.04 -0.55 8.25 8.06 2x7rN1 ILE 580 HA -0.02 0.10 0.82 -0.75 4.18 4.33 2x7rN1 ILE 580 HB -0.03 0.11 0.33 -0.04 1.89 2.25 2x7rN1 ILE 580 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.46 2x7rN1 ILE 580 HG13 -0.03 0.09 -0.00 -0.04 1.21 1.23 2x7rN1 ILE 580 HG23 -0.02 -0.02 0.14 -0.04 0.93 0.98 2x7rN1 ILE 580 HD13 -0.02 -0.03 0.04 -0.04 0.88 0.83 2x7rN1 LEU 581 H -0.02 0.26 -0.37 -0.55 8.37 7.69 2x7rN1 LEU 581 HA -0.01 0.21 0.57 -0.75 4.35 4.37 2x7rN1 LEU 581 HB2 -0.02 0.03 -0.13 -0.04 1.64 1.48 2x7rN1 LEU 581 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 2x7rN1 LEU 581 HG -0.02 -0.03 -0.09 -0.04 1.64 1.47 2x7rN1 LEU 581 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2x7rN1 LEU 581 HD23 -0.02 0.07 -0.47 -0.04 0.89 0.43