============================================================================= 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. PHE 5 1.000 -12.213 18.431 -4.015 -99.200 -91.000 PHE 12 1.000 -17.667 4.158 0.609 -99.200 -91.000 PHE 24 1.000 -5.800 -4.411 -3.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jy5A10 GLY 536 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 2jy5A10 GLY 536 HA3 0.01 -0.00 0.15 -0.51 4.01 3.66 2jy5A10 SER 537 H -0.02 0.06 0.09 -0.55 8.46 8.03 2jy5A10 SER 537 HA -0.03 0.11 0.52 -0.75 4.49 4.33 2jy5A10 SER 537 HB2 -0.01 0.13 -0.10 -0.04 3.95 3.93 2jy5A10 SER 537 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 2jy5A10 PRO 538 HA -0.19 0.12 0.46 -0.51 4.44 4.32 2jy5A10 PRO 538 HB2 -0.90 0.04 -0.10 -0.04 2.28 1.28 2jy5A10 PRO 538 HB3 -0.19 0.04 0.08 -0.04 2.02 1.91 2jy5A10 PRO 538 HG2 -0.12 -0.04 0.09 -0.04 2.03 1.91 2jy5A10 PRO 538 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 2jy5A10 PRO 538 HD2 -0.02 -0.10 0.26 -0.04 3.68 3.78 2jy5A10 PRO 538 HD3 -0.03 0.18 0.14 -0.04 3.65 3.90 2jy5A10 GLU 539 H -0.17 0.04 -0.11 -0.55 8.60 7.81 2jy5A10 GLU 539 HA -0.06 -0.04 0.37 -0.75 4.29 3.80 2jy5A10 GLU 539 HB2 -0.11 0.22 -0.03 -0.04 2.09 2.13 2jy5A10 GLU 539 HB3 -0.05 -0.11 0.01 -0.04 1.99 1.80 2jy5A10 GLU 539 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 2jy5A10 GLU 539 HG3 -0.07 0.02 -0.45 -0.04 2.34 1.80 2jy5A10 PHE 540 H 0.13 0.13 0.11 -0.55 8.34 8.16 2jy5A10 PHE 540 HA 0.01 0.25 0.68 -0.75 4.62 4.80 2jy5A10 PHE 540 HB2 0.00 -0.00 0.01 -0.04 3.15 3.12 2jy5A10 PHE 540 HB3 0.01 0.06 0.01 -0.04 3.06 3.10 2jy5A10 PHE 540 HD2 0.00 0.01 -0.04 -0.04 7.28 7.20 2jy5A10 PHE 540 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 2jy5A10 PHE 540 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2jy5A10 GLN 541 H 0.08 -0.02 -0.07 -0.55 8.47 7.91 2jy5A10 GLN 541 HA 0.07 0.08 0.35 -0.75 4.36 4.11 2jy5A10 GLN 541 HB2 0.03 -0.00 0.00 -0.04 2.15 2.14 2jy5A10 GLN 541 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 2jy5A10 GLN 541 HG2 0.07 -0.13 0.08 -0.04 2.40 2.38 2jy5A10 GLN 541 HG3 0.04 0.06 0.03 -0.04 2.39 2.47 2jy5A10 GLN 541 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 2jy5A10 GLN 541 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2jy5A10 ASN 542 H 0.02 0.02 -0.57 -0.55 8.53 7.47 2jy5A10 ASN 542 HA 0.02 0.12 0.31 -0.75 4.76 4.45 2jy5A10 ASN 542 HB2 -0.00 0.09 0.01 -0.04 2.88 2.94 2jy5A10 ASN 542 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2jy5A10 ASN 542 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 2jy5A10 ASN 542 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2jy5A10 PRO 543 HA 0.04 0.02 0.37 -0.51 4.44 4.37 2jy5A10 PRO 543 HB2 0.03 0.10 0.03 -0.04 2.28 2.41 2jy5A10 PRO 543 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 2jy5A10 PRO 543 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2jy5A10 PRO 543 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 2jy5A10 PRO 543 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 2jy5A10 PRO 543 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 2jy5A10 GLU 544 H 0.04 -0.05 -1.27 -0.55 8.60 6.78 2jy5A10 GLU 544 HA 0.08 -0.11 0.28 -0.75 4.29 3.78 2jy5A10 GLU 544 HB2 0.08 0.11 -0.04 -0.04 2.09 2.20 2jy5A10 GLU 544 HB3 0.13 -0.01 0.02 -0.04 1.99 2.08 2jy5A10 GLU 544 HG2 0.03 -0.06 0.00 -0.04 2.34 2.28 2jy5A10 GLU 544 HG3 0.02 -0.10 -0.03 -0.04 2.34 2.18 2jy5A10 VAL 545 H 0.07 0.71 -0.47 -0.55 8.24 8.01 2jy5A10 VAL 545 HA 0.07 0.01 0.38 -0.75 4.13 3.84 2jy5A10 VAL 545 HB 0.05 -0.13 0.05 -0.04 2.12 2.05 2jy5A10 VAL 545 HG13 0.03 -0.04 -0.14 -0.04 0.97 0.77 2jy5A10 VAL 545 HG23 0.07 0.08 0.02 -0.04 0.95 1.08 2jy5A10 ARG 546 H 0.06 0.23 -0.13 -0.55 8.46 8.07 2jy5A10 ARG 546 HA 0.04 0.17 0.91 -0.75 4.34 4.71 2jy5A10 ARG 546 HB2 0.07 -0.04 -0.02 -0.04 1.90 1.87 2jy5A10 ARG 546 HB3 0.05 -0.03 0.00 -0.04 1.80 1.78 2jy5A10 ARG 546 HG2 0.04 0.01 -0.14 -0.04 1.67 1.53 2jy5A10 ARG 546 HG3 0.03 -0.09 -0.37 -0.04 1.67 1.21 2jy5A10 ARG 546 HD2 0.02 -0.01 -0.17 -0.04 3.22 3.01 2jy5A10 ARG 546 HD3 0.02 0.18 -0.32 -0.04 3.22 3.06 2jy5A10 PHE 547 H 0.04 0.23 0.08 -0.55 8.34 8.14 2jy5A10 PHE 547 HA 0.01 0.09 0.31 -0.75 4.62 4.27 2jy5A10 PHE 547 HB2 -0.01 -0.01 -0.15 -0.04 3.15 2.95 2jy5A10 PHE 547 HB3 -0.00 -0.20 0.03 -0.04 3.06 2.85 2jy5A10 PHE 547 HD2 -0.00 0.00 0.03 -0.04 7.28 7.27 2jy5A10 PHE 547 HE2 -0.00 0.04 -0.10 -0.04 7.38 7.27 2jy5A10 PHE 547 HZ -0.00 0.07 -0.04 -0.04 7.32 7.30 2jy5A10 GLN 548 H 0.13 0.17 -0.84 -0.55 8.47 7.38 2jy5A10 GLN 548 HA 0.08 0.06 -0.47 -0.75 4.36 3.27 2jy5A10 GLN 548 HB2 0.06 0.04 -0.04 -0.04 2.15 2.17 2jy5A10 GLN 548 HB3 0.08 0.09 -0.00 -0.04 2.02 2.15 2jy5A10 GLN 548 HG2 0.15 0.03 -0.22 -0.04 2.40 2.31 2jy5A10 GLN 548 HG3 0.14 -0.28 -0.28 -0.04 2.39 1.94 2jy5A10 GLN 548 HE21 0.08 0.04 -0.03 -0.04 6.97 7.01 2jy5A10 GLN 548 HE22 0.06 0.03 -0.02 -0.04 7.69 7.72 2jy5A10 GLN 549 H 0.07 0.08 0.09 -0.55 8.47 8.17 2jy5A10 GLN 549 HA 0.00 0.08 0.45 -0.75 4.36 4.14 2jy5A10 GLN 549 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 2jy5A10 GLN 549 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2jy5A10 GLN 549 HG2 0.01 -0.01 0.15 -0.04 2.40 2.51 2jy5A10 GLN 549 HG3 -0.11 0.02 0.05 -0.04 2.39 2.31 2jy5A10 GLN 549 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2jy5A10 GLN 549 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2jy5A10 GLN 550 H -0.12 0.24 0.19 -0.55 8.47 8.22 2jy5A10 GLN 550 HA -0.22 0.03 0.32 -0.75 4.36 3.73 2jy5A10 GLN 550 HB2 -0.73 0.14 0.21 -0.04 2.15 1.72 2jy5A10 GLN 550 HB3 -0.51 -0.03 -0.05 -0.04 2.02 1.38 2jy5A10 GLN 550 HG2 -0.97 0.01 0.08 -0.04 2.40 1.49 2jy5A10 GLN 550 HG3 -1.60 -0.00 0.01 -0.04 2.39 0.76 2jy5A10 GLN 550 HE21 -0.34 -0.05 -0.00 -0.04 6.97 6.53 2jy5A10 GLN 550 HE22 -0.18 0.13 0.05 -0.04 7.69 7.65 2jy5A10 LEU 551 H 0.04 0.44 -0.54 -0.55 8.37 7.76 2jy5A10 LEU 551 HA 0.00 -0.03 0.36 -0.75 4.35 3.94 2jy5A10 LEU 551 HB2 0.06 -0.15 -0.06 -0.04 1.64 1.45 2jy5A10 LEU 551 HB3 0.09 0.61 -0.10 -0.04 1.64 2.20 2jy5A10 LEU 551 HG 0.04 0.07 -0.36 -0.04 1.64 1.35 2jy5A10 LEU 551 HD13 0.03 -0.06 -0.04 -0.04 0.93 0.82 2jy5A10 LEU 551 HD23 0.05 0.14 0.10 -0.04 0.89 1.15 2jy5A10 GLU 552 H 0.01 0.38 -0.28 -0.55 8.60 8.17 2jy5A10 GLU 552 HA 0.02 -0.03 0.38 -0.75 4.29 3.90 2jy5A10 GLU 552 HB2 0.01 0.15 0.26 -0.04 2.09 2.47 2jy5A10 GLU 552 HB3 -0.00 0.08 0.12 -0.04 1.99 2.14 2jy5A10 GLU 552 HG2 0.01 -0.04 0.11 -0.04 2.34 2.37 2jy5A10 GLU 552 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 2jy5A10 GLN 553 H -0.02 0.38 -0.53 -0.55 8.47 7.76 2jy5A10 GLN 553 HA 0.00 0.08 0.50 -0.75 4.36 4.19 2jy5A10 GLN 553 HB2 -0.05 0.27 0.20 -0.04 2.15 2.53 2jy5A10 GLN 553 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 2jy5A10 GLN 553 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 2jy5A10 GLN 553 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.31 2jy5A10 GLN 553 HE21 -0.01 0.00 -0.12 -0.04 6.97 6.80 2jy5A10 GLN 553 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 2jy5A10 LEU 554 H -0.02 0.36 0.09 -0.55 8.37 8.26 2jy5A10 LEU 554 HA 0.07 0.08 0.37 -0.75 4.35 4.11 2jy5A10 LEU 554 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.62 2jy5A10 LEU 554 HB3 -0.17 0.01 -0.02 -0.04 1.64 1.42 2jy5A10 LEU 554 HG -0.06 -0.04 -0.01 -0.04 1.64 1.49 2jy5A10 LEU 554 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2jy5A10 LEU 554 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.68 2jy5A10 SER 555 H 0.04 0.72 -0.36 -0.55 8.46 8.31 2jy5A10 SER 555 HA 0.13 -0.13 0.49 -0.75 4.49 4.21 2jy5A10 SER 555 HB2 0.05 -0.08 -0.02 -0.04 3.95 3.86 2jy5A10 SER 555 HB3 0.04 0.14 0.04 -0.04 3.93 4.11 2jy5A10 ALA 556 H 0.04 0.40 -0.27 -0.55 8.40 8.03 2jy5A10 ALA 556 HA 0.03 -0.02 0.44 -0.75 4.34 4.04 2jy5A10 ALA 556 HB3 0.02 0.07 0.21 -0.04 1.41 1.67 2jy5A10 MET 557 H 0.11 0.31 -0.59 -0.55 8.47 7.76 2jy5A10 MET 557 HA 0.02 0.09 0.51 -0.75 4.52 4.39 2jy5A10 MET 557 HB2 0.08 -0.06 0.06 -0.04 2.15 2.19 2jy5A10 MET 557 HB3 0.20 0.07 0.10 -0.04 2.03 2.36 2jy5A10 MET 557 HG2 0.39 -0.05 0.03 -0.04 2.63 2.96 2jy5A10 MET 557 HG3 -0.06 0.02 -0.14 -0.04 2.56 2.34 2jy5A10 MET 557 HE3 -0.27 -0.00 -0.00 -0.04 2.10 1.78 2jy5A10 GLY 558 H 0.04 0.23 -1.10 -0.55 8.43 7.06 2jy5A10 GLY 558 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 2jy5A10 GLY 558 HA3 -0.03 0.02 0.41 -0.51 4.01 3.90 2jy5A10 PHE 559 H 0.19 0.20 -0.07 -0.55 8.34 8.11 2jy5A10 PHE 559 HA 0.00 0.22 0.49 -0.75 4.62 4.58 2jy5A10 PHE 559 HB2 0.01 0.17 0.01 -0.04 3.15 3.30 2jy5A10 PHE 559 HB3 0.01 -0.18 -0.11 -0.04 3.06 2.75 2jy5A10 PHE 559 HD2 0.00 0.10 -0.00 -0.04 7.28 7.35 2jy5A10 PHE 559 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 2jy5A10 PHE 559 HZ 0.00 0.05 -0.04 -0.04 7.32 7.30 2jy5A10 LEU 560 H 0.13 0.09 -0.07 -0.55 8.37 7.97 2jy5A10 LEU 560 HA 0.06 -0.01 0.24 -0.75 4.35 3.88 2jy5A10 LEU 560 HB2 0.05 0.43 -0.12 -0.04 1.64 1.96 2jy5A10 LEU 560 HB3 0.04 -0.06 0.15 -0.04 1.64 1.72 2jy5A10 LEU 560 HG 0.02 0.04 -0.34 -0.04 1.64 1.32 2jy5A10 LEU 560 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2jy5A10 LEU 560 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2jy5A10 ASN 561 H 0.16 0.08 -0.73 -0.55 8.53 7.50 2jy5A10 ASN 561 HA 0.05 0.17 0.89 -0.75 4.76 5.12 2jy5A10 ASN 561 HB2 0.11 0.21 -0.14 -0.04 2.88 3.01 2jy5A10 ASN 561 HB3 0.07 -0.00 0.05 -0.04 2.79 2.87 2jy5A10 ASN 561 HD21 0.06 0.14 -0.03 -0.04 7.03 7.16 2jy5A10 ASN 561 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 2jy5A10 ARG 562 H 0.04 0.29 -0.02 -0.55 8.46 8.21 2jy5A10 ARG 562 HA 0.03 0.10 0.29 -0.75 4.34 4.01 2jy5A10 ARG 562 HB2 0.03 -0.05 0.11 -0.04 1.90 1.94 2jy5A10 ARG 562 HB3 0.03 0.04 0.00 -0.04 1.80 1.83 2jy5A10 ARG 562 HG2 0.03 0.01 0.03 -0.04 1.67 1.71 2jy5A10 ARG 562 HG3 0.03 0.11 0.01 -0.04 1.67 1.77 2jy5A10 ARG 562 HD2 0.04 -0.08 -0.11 -0.04 3.22 3.03 2jy5A10 ARG 562 HD3 0.04 0.06 -0.09 -0.04 3.22 3.19 2jy5A10 GLU 563 H 0.02 0.19 0.00 -0.55 8.60 8.26 2jy5A10 GLU 563 HA 0.01 0.06 0.34 -0.75 4.29 3.94 2jy5A10 GLU 563 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 2jy5A10 GLU 563 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 2jy5A10 GLU 563 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2jy5A10 GLU 563 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 2jy5A10 ALA 564 H -0.00 0.07 -0.64 -0.55 8.40 7.29 2jy5A10 ALA 564 HA -0.03 0.07 0.29 -0.75 4.34 3.92 2jy5A10 ALA 564 HB3 -0.03 0.07 0.01 -0.04 1.41 1.41 2jy5A10 ASN 565 H -0.04 0.48 -0.40 -0.55 8.53 8.03 2jy5A10 ASN 565 HA -0.18 0.13 0.47 -0.75 4.76 4.43 2jy5A10 ASN 565 HB2 -0.01 0.02 0.16 -0.04 2.88 3.00 2jy5A10 ASN 565 HB3 -0.08 -0.08 0.03 -0.04 2.79 2.62 2jy5A10 ASN 565 HD21 -0.08 -0.10 -0.14 -0.04 7.03 6.67 2jy5A10 ASN 565 HD22 -0.41 -0.02 -0.16 -0.04 7.74 7.11 2jy5A10 LEU 566 H 0.02 0.47 0.00 -0.55 8.37 8.31 2jy5A10 LEU 566 HA 0.18 -0.02 0.17 -0.75 4.35 3.92 2jy5A10 LEU 566 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 2jy5A10 LEU 566 HB3 0.03 0.13 0.01 -0.04 1.64 1.77 2jy5A10 LEU 566 HG 0.16 -0.09 -0.12 -0.04 1.64 1.55 2jy5A10 LEU 566 HD13 -0.04 0.02 0.07 -0.04 0.93 0.94 2jy5A10 LEU 566 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 2jy5A10 GLN 567 H 0.00 0.36 -0.55 -0.55 8.47 7.74 2jy5A10 GLN 567 HA 0.02 0.02 0.53 -0.75 4.36 4.17 2jy5A10 GLN 567 HB2 -0.02 0.14 0.05 -0.04 2.15 2.28 2jy5A10 GLN 567 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 2jy5A10 GLN 567 HG2 -0.01 0.11 0.04 -0.04 2.40 2.50 2jy5A10 GLN 567 HG3 -0.01 0.00 -0.02 -0.04 2.39 2.32 2jy5A10 GLN 567 HE21 -0.01 -0.08 -0.16 -0.04 6.97 6.67 2jy5A10 GLN 567 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2jy5A10 ALA 568 H -0.04 0.40 -0.14 -0.55 8.40 8.07 2jy5A10 ALA 568 HA -0.03 0.05 0.44 -0.75 4.34 4.05 2jy5A10 ALA 568 HB3 -0.10 0.02 0.17 -0.04 1.41 1.45 2jy5A10 LEU 569 H 0.04 0.39 -0.60 -0.55 8.37 7.65 2jy5A10 LEU 569 HA -0.02 -0.02 0.27 -0.75 4.35 3.81 2jy5A10 LEU 569 HB2 0.22 0.17 0.13 -0.04 1.64 2.11 2jy5A10 LEU 569 HB3 0.10 -0.06 -0.06 -0.04 1.64 1.59 2jy5A10 LEU 569 HG -0.08 -0.13 -0.35 -0.04 1.64 1.03 2jy5A10 LEU 569 HD13 -0.21 0.02 -0.07 -0.04 0.93 0.62 2jy5A10 LEU 569 HD23 -0.04 -0.06 -0.33 -0.04 0.89 0.41 2jy5A10 ILE 570 H 0.16 0.70 0.12 -0.55 8.25 8.68 2jy5A10 ILE 570 HA 0.20 0.01 0.53 -0.75 4.18 4.17 2jy5A10 ILE 570 HB 0.04 0.05 0.14 -0.04 1.89 2.08 2jy5A10 ILE 570 HG12 -0.07 -0.04 0.05 -0.04 1.49 1.39 2jy5A10 ILE 570 HG13 0.10 0.09 0.12 -0.04 1.21 1.48 2jy5A10 ILE 570 HG23 0.01 0.00 -0.07 -0.04 0.93 0.84 2jy5A10 ILE 570 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.70 2jy5A10 ALA 571 H 0.04 0.64 -0.14 -0.55 8.40 8.40 2jy5A10 ALA 571 HA 0.02 0.01 0.34 -0.75 4.34 3.95 2jy5A10 ALA 571 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2jy5A10 THR 572 H 0.03 0.09 -0.74 -0.55 8.28 7.10 2jy5A10 THR 572 HA 0.01 0.20 0.93 -0.75 4.39 4.77 2jy5A10 THR 572 HB -0.01 -0.18 0.02 -0.04 4.32 4.12 2jy5A10 THR 572 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2jy5A10 GLY 573 H 0.03 0.56 0.17 -0.55 8.43 8.64 2jy5A10 GLY 573 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 2jy5A10 GLY 573 HA3 0.03 0.17 0.65 -0.51 4.01 4.34 2jy5A10 GLY 574 H -0.03 0.22 0.05 -0.55 8.43 8.11 2jy5A10 GLY 574 HA2 -0.11 -0.02 0.34 -0.51 4.01 3.71 2jy5A10 GLY 574 HA3 -0.04 0.28 0.89 -0.51 4.01 4.63 2jy5A10 ASP 575 H -0.02 0.27 -0.50 -0.55 8.40 7.60 2jy5A10 ASP 575 HA -0.02 0.08 0.56 -0.75 4.63 4.50 2jy5A10 ASP 575 HB2 -0.01 0.15 0.06 -0.04 2.71 2.87 2jy5A10 ASP 575 HB3 -0.01 -0.18 0.10 -0.04 2.70 2.57 2jy5A10 ILE 576 H -0.04 0.46 0.28 -0.55 8.25 8.40 2jy5A10 ILE 576 HA -0.05 0.13 0.32 -0.75 4.18 3.83 2jy5A10 ILE 576 HB -0.03 0.03 0.00 -0.04 1.89 1.85 2jy5A10 ILE 576 HG12 -0.09 -0.03 -0.06 -0.04 1.49 1.27 2jy5A10 ILE 576 HG13 -0.06 0.07 0.19 -0.04 1.21 1.37 2jy5A10 ILE 576 HG23 -0.05 -0.00 0.01 -0.04 0.93 0.84 2jy5A10 ILE 576 HD13 -0.10 0.01 0.06 -0.04 0.88 0.81 2jy5A10 ASN 577 H -0.02 0.08 -0.12 -0.55 8.53 7.92 2jy5A10 ASN 577 HA 0.01 0.17 0.38 -0.75 4.76 4.57 2jy5A10 ASN 577 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.90 2jy5A10 ASN 577 HB3 0.00 0.10 -0.03 -0.04 2.79 2.82 2jy5A10 ASN 577 HD21 -0.01 -0.11 0.08 -0.04 7.03 6.95 2jy5A10 ASN 577 HD22 -0.00 0.08 0.01 -0.04 7.74 7.78 2jy5A10 ALA 578 H -0.00 0.05 -0.16 -0.55 8.40 7.74 2jy5A10 ALA 578 HA 0.01 0.10 0.42 -0.75 4.34 4.11 2jy5A10 ALA 578 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 2jy5A10 ALA 579 H -0.01 0.08 -0.79 -0.55 8.40 7.13 2jy5A10 ALA 579 HA -0.02 0.08 0.44 -0.75 4.34 4.08 2jy5A10 ALA 579 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 2jy5A10 ILE 580 H 0.01 0.28 -0.30 -0.55 8.25 7.68 2jy5A10 ILE 580 HA 0.04 0.04 0.45 -0.75 4.18 3.96 2jy5A10 ILE 580 HB 0.06 0.11 0.17 -0.04 1.89 2.19 2jy5A10 ILE 580 HG12 0.04 -0.03 0.04 -0.04 1.49 1.50 2jy5A10 ILE 580 HG13 0.03 -0.12 0.27 -0.04 1.21 1.35 2jy5A10 ILE 580 HG23 0.20 -0.01 -0.03 -0.04 0.93 1.06 2jy5A10 ILE 580 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 2jy5A10 GLU 581 H 0.03 0.35 -0.21 -0.55 8.60 8.23 2jy5A10 GLU 581 HA 0.07 0.09 0.40 -0.75 4.29 4.09 2jy5A10 GLU 581 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 2jy5A10 GLU 581 HB3 0.02 0.09 0.10 -0.04 1.99 2.16 2jy5A10 GLU 581 HG2 0.02 0.02 -0.16 -0.04 2.34 2.19 2jy5A10 GLU 581 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 2jy5A10 ARG 582 H 0.01 0.31 -0.24 -0.55 8.46 7.99 2jy5A10 ARG 582 HA 0.02 0.11 0.46 -0.75 4.34 4.17 2jy5A10 ARG 582 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.88 2jy5A10 ARG 582 HB3 0.00 0.09 0.11 -0.04 1.80 1.96 2jy5A10 ARG 582 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.67 2jy5A10 ARG 582 HG3 -0.03 0.10 0.08 -0.04 1.67 1.78 2jy5A10 ARG 582 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 2jy5A10 ARG 582 HD3 -0.02 -0.03 -0.29 -0.04 3.22 2.84 2jy5A10 LEU 583 H -0.02 0.47 -0.22 -0.55 8.37 8.05 2jy5A10 LEU 583 HA -0.07 0.02 0.44 -0.75 4.35 3.99 2jy5A10 LEU 583 HB2 -0.22 -0.07 0.16 -0.04 1.64 1.47 2jy5A10 LEU 583 HB3 -0.25 0.16 0.24 -0.04 1.64 1.75 2jy5A10 LEU 583 HG -1.02 0.07 -0.35 -0.04 1.64 0.30 2jy5A10 LEU 583 HD13 -0.24 0.03 -0.02 -0.04 0.93 0.65 2jy5A10 LEU 583 HD23 -1.14 -0.03 -0.08 -0.04 0.89 -0.40 2jy5A10 LEU 584 H 0.14 0.30 -0.37 -0.55 8.37 7.90 2jy5A10 LEU 584 HA 0.38 0.09 0.56 -0.75 4.35 4.62 2jy5A10 LEU 584 HB2 0.22 -0.05 0.11 -0.04 1.64 1.87 2jy5A10 LEU 584 HB3 0.34 0.43 0.23 -0.04 1.64 2.60 2jy5A10 LEU 584 HG 0.09 0.19 -0.20 -0.04 1.64 1.67 2jy5A10 LEU 584 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2jy5A10 LEU 584 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.86 2jy5A10 GLY 585 H 0.07 -0.01 -0.74 -0.55 8.43 7.20 2jy5A10 GLY 585 HA2 0.04 0.11 0.71 -0.51 4.01 4.36 2jy5A10 GLY 585 HA3 0.04 -0.02 0.34 -0.51 4.01 3.85 2jy5A10 SER 586 H 0.05 0.07 -0.54 -0.55 8.46 7.49 2jy5A10 SER 586 HA 0.02 0.05 0.47 -0.75 4.49 4.28 2jy5A10 SER 586 HB2 0.00 0.12 0.15 -0.04 3.95 4.18 2jy5A10 SER 586 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 2jy5A10 SER 587 H 0.02 0.08 0.03 -0.55 8.46 8.04 2jy5A10 SER 587 HA 0.02 0.15 0.25 -0.75 4.49 4.16 2jy5A10 SER 587 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2jy5A10 SER 587 HB3 0.01 0.01 0.06 -0.04 3.93 3.98