============================================================================= 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 -19.841 7.870 -14.991 -99.200 -91.000 PHE 12 1.000 -17.602 4.143 0.592 -99.200 -91.000 PHE 24 1.000 -7.486 -3.901 -2.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jy5A9 GLY 536 HA2 0.18 -0.02 0.10 -0.51 4.01 3.75 2jy5A9 GLY 536 HA3 0.09 -0.01 0.10 -0.51 4.01 3.68 2jy5A9 SER 537 H 0.05 0.25 0.05 -0.55 8.46 8.27 2jy5A9 SER 537 HA 0.03 0.05 0.42 -0.75 4.49 4.23 2jy5A9 SER 537 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 2jy5A9 SER 537 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 2jy5A9 PRO 538 HA 0.06 0.03 0.33 -0.51 4.44 4.34 2jy5A9 PRO 538 HB2 0.13 -0.01 0.10 -0.04 2.28 2.45 2jy5A9 PRO 538 HB3 0.07 0.02 0.01 -0.04 2.02 2.07 2jy5A9 PRO 538 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 2jy5A9 PRO 538 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 2jy5A9 PRO 538 HD2 0.09 0.14 -0.04 -0.04 3.68 3.83 2jy5A9 PRO 538 HD3 0.05 0.07 0.14 -0.04 3.65 3.87 2jy5A9 GLU 539 H 0.02 0.26 0.27 -0.55 8.60 8.60 2jy5A9 GLU 539 HA -0.16 0.10 0.34 -0.75 4.29 3.82 2jy5A9 GLU 539 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.15 2jy5A9 GLU 539 HB3 -0.12 -0.10 0.12 -0.04 1.99 1.85 2jy5A9 GLU 539 HG2 -0.08 0.04 0.09 -0.04 2.34 2.35 2jy5A9 GLU 539 HG3 -0.02 0.18 0.19 -0.04 2.34 2.65 2jy5A9 PHE 540 H -0.00 0.53 0.45 -0.55 8.34 8.76 2jy5A9 PHE 540 HA 0.00 0.02 0.33 -0.75 4.62 4.22 2jy5A9 PHE 540 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 2jy5A9 PHE 540 HB3 0.00 0.09 0.10 -0.04 3.06 3.21 2jy5A9 PHE 540 HD2 -0.00 0.12 -0.08 -0.04 7.28 7.27 2jy5A9 PHE 540 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 2jy5A9 PHE 540 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2jy5A9 GLN 541 H -0.47 0.03 -0.59 -0.55 8.47 6.88 2jy5A9 GLN 541 HA -0.18 0.08 0.35 -0.75 4.36 3.86 2jy5A9 GLN 541 HB2 -0.35 0.03 0.05 -0.04 2.15 1.84 2jy5A9 GLN 541 HB3 -0.21 -0.03 0.02 -0.04 2.02 1.76 2jy5A9 GLN 541 HG2 -0.10 -0.02 -0.28 -0.04 2.40 1.97 2jy5A9 GLN 541 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 2jy5A9 GLN 541 HE21 -0.11 0.01 0.00 -0.04 6.97 6.82 2jy5A9 GLN 541 HE22 -0.09 0.01 -0.01 -0.04 7.69 7.57 2jy5A9 ASN 542 H -0.09 0.24 -0.30 -0.55 8.53 7.83 2jy5A9 ASN 542 HA -0.03 0.21 0.92 -0.75 4.76 5.11 2jy5A9 ASN 542 HB2 -0.06 -0.17 0.14 -0.04 2.88 2.74 2jy5A9 ASN 542 HB3 -0.07 0.11 -0.08 -0.04 2.79 2.70 2jy5A9 ASN 542 HD21 -0.16 -0.06 0.05 -0.04 7.03 6.82 2jy5A9 ASN 542 HD22 -0.22 0.06 0.03 -0.04 7.74 7.56 2jy5A9 PRO 543 HA 0.03 0.12 0.62 -0.51 4.44 4.70 2jy5A9 PRO 543 HB2 0.05 0.00 -0.01 -0.04 2.28 2.28 2jy5A9 PRO 543 HB3 0.06 0.06 -0.01 -0.04 2.02 2.09 2jy5A9 PRO 543 HG2 0.05 0.01 -0.04 -0.04 2.03 2.01 2jy5A9 PRO 543 HG3 0.10 0.19 0.04 -0.04 2.03 2.32 2jy5A9 PRO 543 HD2 0.03 -0.02 0.11 -0.04 3.68 3.76 2jy5A9 PRO 543 HD3 0.03 0.44 -0.55 -0.04 3.65 3.54 2jy5A9 GLU 544 H 0.02 0.14 -0.06 -0.55 8.60 8.14 2jy5A9 GLU 544 HA 0.02 0.17 0.50 -0.75 4.29 4.22 2jy5A9 GLU 544 HB2 0.01 0.05 -0.02 -0.04 2.09 2.10 2jy5A9 GLU 544 HB3 0.02 0.07 0.08 -0.04 1.99 2.11 2jy5A9 GLU 544 HG2 0.01 0.04 0.14 -0.04 2.34 2.48 2jy5A9 GLU 544 HG3 0.00 -0.21 0.10 -0.04 2.34 2.19 2jy5A9 VAL 545 H 0.00 0.05 -0.07 -0.55 8.24 7.68 2jy5A9 VAL 545 HA 0.02 0.17 0.42 -0.75 4.13 3.98 2jy5A9 VAL 545 HB -0.02 -0.05 0.07 -0.04 2.12 2.09 2jy5A9 VAL 545 HG13 0.01 -0.05 -0.08 -0.04 0.97 0.81 2jy5A9 VAL 545 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 2jy5A9 ARG 546 H 0.01 0.13 -0.36 -0.55 8.46 7.69 2jy5A9 ARG 546 HA 0.06 0.12 0.20 -0.75 4.34 3.97 2jy5A9 ARG 546 HB2 0.05 0.22 -0.75 -0.04 1.90 1.38 2jy5A9 ARG 546 HB3 0.08 -0.08 0.18 -0.04 1.80 1.93 2jy5A9 ARG 546 HG2 0.05 0.41 -0.11 -0.04 1.67 1.98 2jy5A9 ARG 546 HG3 0.06 -0.09 -0.08 -0.04 1.67 1.52 2jy5A9 ARG 546 HD2 0.06 0.04 -0.01 -0.04 3.22 3.28 2jy5A9 ARG 546 HD3 0.07 0.04 -0.34 -0.04 3.22 2.95 2jy5A9 PHE 547 H 0.01 0.13 -0.18 -0.55 8.34 7.75 2jy5A9 PHE 547 HA -0.01 0.08 0.27 -0.75 4.62 4.21 2jy5A9 PHE 547 HB2 -0.00 0.03 -0.68 -0.04 3.15 2.46 2jy5A9 PHE 547 HB3 -0.01 -0.18 0.12 -0.04 3.06 2.96 2jy5A9 PHE 547 HD2 -0.01 -0.04 0.01 -0.04 7.28 7.21 2jy5A9 PHE 547 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.24 2jy5A9 PHE 547 HZ -0.01 0.08 -0.09 -0.04 7.32 7.26 2jy5A9 GLN 548 H 0.09 0.26 -1.07 -0.55 8.47 7.21 2jy5A9 GLN 548 HA 0.05 0.28 0.35 -0.75 4.36 4.28 2jy5A9 GLN 548 HB2 0.06 -0.10 -0.20 -0.04 2.15 1.87 2jy5A9 GLN 548 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 2jy5A9 GLN 548 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 2jy5A9 GLN 548 HG3 0.03 0.01 0.07 -0.04 2.39 2.46 2jy5A9 GLN 548 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2jy5A9 GLN 548 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2jy5A9 GLN 549 H 0.08 0.13 0.17 -0.55 8.47 8.31 2jy5A9 GLN 549 HA 0.01 0.10 0.52 -0.75 4.36 4.23 2jy5A9 GLN 549 HB2 0.02 -0.02 0.20 -0.04 2.15 2.31 2jy5A9 GLN 549 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 2jy5A9 GLN 549 HG2 0.01 0.03 0.03 -0.04 2.40 2.44 2jy5A9 GLN 549 HG3 0.03 -0.05 0.06 -0.04 2.39 2.40 2jy5A9 GLN 549 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2jy5A9 GLN 549 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2jy5A9 GLN 550 H -0.00 0.31 0.21 -0.55 8.47 8.44 2jy5A9 GLN 550 HA -0.19 0.05 0.43 -0.75 4.36 3.90 2jy5A9 GLN 550 HB2 -0.37 0.12 0.21 -0.04 2.15 2.06 2jy5A9 GLN 550 HB3 -0.63 -0.03 -0.03 -0.04 2.02 1.29 2jy5A9 GLN 550 HG2 -1.43 0.02 0.04 -0.04 2.40 0.99 2jy5A9 GLN 550 HG3 -0.57 -0.02 0.07 -0.04 2.39 1.84 2jy5A9 GLN 550 HE21 -0.09 0.02 -0.02 -0.04 6.97 6.84 2jy5A9 GLN 550 HE22 -0.18 0.02 0.04 -0.04 7.69 7.54 2jy5A9 LEU 551 H 0.05 0.25 -0.77 -0.55 8.37 7.36 2jy5A9 LEU 551 HA 0.00 -0.05 0.35 -0.75 4.35 3.90 2jy5A9 LEU 551 HB2 0.07 -0.05 0.09 -0.04 1.64 1.70 2jy5A9 LEU 551 HB3 0.08 -0.02 -0.28 -0.04 1.64 1.39 2jy5A9 LEU 551 HG 0.02 0.10 -0.30 -0.04 1.64 1.42 2jy5A9 LEU 551 HD13 0.03 -0.06 -0.14 -0.04 0.93 0.72 2jy5A9 LEU 551 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2jy5A9 GLU 552 H -0.01 0.41 -0.27 -0.55 8.60 8.18 2jy5A9 GLU 552 HA -0.01 -0.02 0.35 -0.75 4.29 3.85 2jy5A9 GLU 552 HB2 -0.02 0.22 0.26 -0.04 2.09 2.51 2jy5A9 GLU 552 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.93 2jy5A9 GLU 552 HG2 0.01 0.31 0.14 -0.04 2.34 2.76 2jy5A9 GLU 552 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.26 2jy5A9 GLN 553 H -0.08 0.37 -0.53 -0.55 8.47 7.69 2jy5A9 GLN 553 HA -0.08 0.08 0.51 -0.75 4.36 4.11 2jy5A9 GLN 553 HB2 -0.13 0.23 0.24 -0.04 2.15 2.44 2jy5A9 GLN 553 HB3 -0.14 -0.07 0.02 -0.04 2.02 1.79 2jy5A9 GLN 553 HG2 -0.08 -0.02 0.02 -0.04 2.40 2.29 2jy5A9 GLN 553 HG3 -0.07 0.02 -0.02 -0.04 2.39 2.28 2jy5A9 GLN 553 HE21 -0.08 0.01 0.03 -0.04 6.97 6.89 2jy5A9 GLN 553 HE22 -0.06 0.00 0.01 -0.04 7.69 7.60 2jy5A9 LEU 554 H -0.19 0.42 0.11 -0.55 8.37 8.17 2jy5A9 LEU 554 HA -0.58 0.08 0.39 -0.75 4.35 3.48 2jy5A9 LEU 554 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 2jy5A9 LEU 554 HB3 -0.59 -0.02 -0.02 -0.04 1.64 0.98 2jy5A9 LEU 554 HG -0.28 -0.04 0.03 -0.04 1.64 1.31 2jy5A9 LEU 554 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2jy5A9 LEU 554 HD23 -1.05 0.00 -0.04 -0.04 0.89 -0.23 2jy5A9 SER 555 H -0.09 0.63 -0.36 -0.55 8.46 8.09 2jy5A9 SER 555 HA 0.04 -0.14 0.49 -0.75 4.49 4.12 2jy5A9 SER 555 HB2 -0.01 0.14 0.04 -0.04 3.95 4.07 2jy5A9 SER 555 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.83 2jy5A9 ALA 556 H -0.06 0.44 -0.25 -0.55 8.40 7.99 2jy5A9 ALA 556 HA -0.01 -0.02 0.44 -0.75 4.34 3.98 2jy5A9 ALA 556 HB3 -0.04 0.05 0.22 -0.04 1.41 1.60 2jy5A9 MET 557 H -0.10 0.25 -0.80 -0.55 8.47 7.27 2jy5A9 MET 557 HA -0.00 0.13 0.68 -0.75 4.52 4.58 2jy5A9 MET 557 HB2 -0.24 0.08 0.06 -0.04 2.15 2.01 2jy5A9 MET 557 HB3 0.03 -0.02 0.14 -0.04 2.03 2.14 2jy5A9 MET 557 HG2 -0.11 0.06 -0.12 -0.04 2.63 2.42 2jy5A9 MET 557 HG3 -0.11 -0.08 -0.05 -0.04 2.56 2.27 2jy5A9 MET 557 HE3 0.02 -0.01 0.01 -0.04 2.10 2.09 2jy5A9 GLY 558 H 0.04 0.38 -0.60 -0.55 8.43 7.70 2jy5A9 GLY 558 HA2 0.07 -0.01 0.31 -0.51 4.01 3.87 2jy5A9 GLY 558 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 2jy5A9 PHE 559 H 0.23 0.23 -0.04 -0.55 8.34 8.22 2jy5A9 PHE 559 HA 0.00 0.18 0.42 -0.75 4.62 4.46 2jy5A9 PHE 559 HB2 0.00 0.19 -0.09 -0.04 3.15 3.21 2jy5A9 PHE 559 HB3 0.01 -0.17 -0.14 -0.04 3.06 2.71 2jy5A9 PHE 559 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 2jy5A9 PHE 559 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2jy5A9 PHE 559 HZ -0.00 0.14 -0.19 -0.04 7.32 7.22 2jy5A9 LEU 560 H 0.14 0.06 -0.09 -0.55 8.37 7.93 2jy5A9 LEU 560 HA 0.05 -0.01 0.23 -0.75 4.35 3.86 2jy5A9 LEU 560 HB2 0.01 0.44 -0.14 -0.04 1.64 1.90 2jy5A9 LEU 560 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 2jy5A9 LEU 560 HG 0.04 0.05 -0.35 -0.04 1.64 1.34 2jy5A9 LEU 560 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2jy5A9 LEU 560 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.84 2jy5A9 ASN 561 H 0.12 0.06 -0.56 -0.55 8.53 7.60 2jy5A9 ASN 561 HA 0.04 0.14 0.69 -0.75 4.76 4.87 2jy5A9 ASN 561 HB2 -0.01 0.22 -0.25 -0.04 2.88 2.80 2jy5A9 ASN 561 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 2jy5A9 ASN 561 HD21 -0.02 0.13 -0.04 -0.04 7.03 7.05 2jy5A9 ASN 561 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 2jy5A9 ARG 562 H 0.05 0.27 0.02 -0.55 8.46 8.24 2jy5A9 ARG 562 HA 0.08 0.09 0.34 -0.75 4.34 4.10 2jy5A9 ARG 562 HB2 0.05 -0.04 0.14 -0.04 1.90 2.00 2jy5A9 ARG 562 HB3 0.05 0.11 0.03 -0.04 1.80 1.94 2jy5A9 ARG 562 HG2 0.04 -0.03 0.05 -0.04 1.67 1.70 2jy5A9 ARG 562 HG3 0.04 0.10 0.02 -0.04 1.67 1.79 2jy5A9 ARG 562 HD2 0.04 0.06 -0.02 -0.04 3.22 3.27 2jy5A9 ARG 562 HD3 0.06 -0.12 -0.09 -0.04 3.22 3.03 2jy5A9 GLU 563 H 0.05 0.17 -0.02 -0.55 8.60 8.25 2jy5A9 GLU 563 HA 0.06 0.07 0.34 -0.75 4.29 4.01 2jy5A9 GLU 563 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 2jy5A9 GLU 563 HB3 0.05 0.06 -0.07 -0.04 1.99 1.99 2jy5A9 GLU 563 HG2 0.06 0.01 -0.00 -0.04 2.34 2.37 2jy5A9 GLU 563 HG3 0.05 -0.01 0.04 -0.04 2.34 2.37 2jy5A9 ALA 564 H 0.07 0.10 -0.70 -0.55 8.40 7.32 2jy5A9 ALA 564 HA 0.06 0.08 0.36 -0.75 4.34 4.09 2jy5A9 ALA 564 HB3 0.03 0.06 -0.00 -0.04 1.41 1.45 2jy5A9 ASN 565 H 0.12 0.41 -0.30 -0.55 8.53 8.21 2jy5A9 ASN 565 HA 0.22 0.08 0.47 -0.75 4.76 4.77 2jy5A9 ASN 565 HB2 0.09 0.07 0.15 -0.04 2.88 3.15 2jy5A9 ASN 565 HB3 0.04 -0.08 0.02 -0.04 2.79 2.73 2jy5A9 ASN 565 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 2jy5A9 ASN 565 HD22 0.12 -0.16 -0.33 -0.04 7.74 7.33 2jy5A9 LEU 566 H 0.11 0.45 -0.04 -0.55 8.37 8.34 2jy5A9 LEU 566 HA 0.23 -0.01 0.27 -0.75 4.35 4.08 2jy5A9 LEU 566 HB2 0.10 0.03 0.07 -0.04 1.64 1.79 2jy5A9 LEU 566 HB3 0.08 0.12 0.03 -0.04 1.64 1.83 2jy5A9 LEU 566 HG 0.14 -0.07 -0.04 -0.04 1.64 1.63 2jy5A9 LEU 566 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2jy5A9 LEU 566 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2jy5A9 GLN 567 H 0.09 0.41 -0.32 -0.55 8.47 8.10 2jy5A9 GLN 567 HA 0.07 0.01 0.36 -0.75 4.36 4.04 2jy5A9 GLN 567 HB2 0.07 0.15 0.08 -0.04 2.15 2.40 2jy5A9 GLN 567 HB3 0.05 0.00 -0.02 -0.04 2.02 2.02 2jy5A9 GLN 567 HG2 0.06 0.26 0.09 -0.04 2.40 2.77 2jy5A9 GLN 567 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.36 2jy5A9 GLN 567 HE21 0.05 -0.03 -0.11 -0.04 6.97 6.84 2jy5A9 GLN 567 HE22 0.03 -0.09 0.04 -0.04 7.69 7.63 2jy5A9 ALA 568 H 0.10 0.45 -0.29 -0.55 8.40 8.11 2jy5A9 ALA 568 HA 0.07 0.06 0.40 -0.75 4.34 4.11 2jy5A9 ALA 568 HB3 0.13 0.03 0.12 -0.04 1.41 1.64 2jy5A9 LEU 569 H 0.07 0.75 -0.08 -0.55 8.37 8.57 2jy5A9 LEU 569 HA -0.09 -0.09 0.27 -0.75 4.35 3.69 2jy5A9 LEU 569 HB2 0.12 0.15 0.10 -0.04 1.64 1.97 2jy5A9 LEU 569 HB3 -0.29 -0.04 -0.10 -0.04 1.64 1.17 2jy5A9 LEU 569 HG -0.31 -0.06 -0.22 -0.04 1.64 1.01 2jy5A9 LEU 569 HD13 -0.40 -0.03 -0.06 -0.04 0.93 0.40 2jy5A9 LEU 569 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.64 2jy5A9 ILE 570 H 0.16 0.75 -0.14 -0.55 8.25 8.47 2jy5A9 ILE 570 HA 0.25 -0.01 0.41 -0.75 4.18 4.07 2jy5A9 ILE 570 HB 0.09 0.15 0.12 -0.04 1.89 2.20 2jy5A9 ILE 570 HG12 0.21 0.13 0.05 -0.04 1.49 1.84 2jy5A9 ILE 570 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.15 2jy5A9 ILE 570 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.86 2jy5A9 ILE 570 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 2jy5A9 ALA 571 H 0.07 0.38 -0.32 -0.55 8.40 7.98 2jy5A9 ALA 571 HA 0.04 0.11 0.63 -0.75 4.34 4.36 2jy5A9 ALA 571 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2jy5A9 THR 572 H 0.03 0.27 -0.29 -0.55 8.28 7.74 2jy5A9 THR 572 HA 0.01 0.22 0.84 -0.75 4.39 4.70 2jy5A9 THR 572 HB -0.02 -0.15 0.19 -0.04 4.32 4.31 2jy5A9 THR 572 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2jy5A9 GLY 573 H 0.03 0.29 -0.28 -0.55 8.43 7.92 2jy5A9 GLY 573 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 2jy5A9 GLY 573 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2jy5A9 GLY 574 H -0.10 0.25 -0.29 -0.55 8.43 7.74 2jy5A9 GLY 574 HA2 -0.27 -0.05 0.28 -0.51 4.01 3.45 2jy5A9 GLY 574 HA3 -0.13 0.22 0.81 -0.51 4.01 4.40 2jy5A9 ASP 575 H -0.06 0.47 -0.40 -0.55 8.40 7.86 2jy5A9 ASP 575 HA -0.05 0.09 0.60 -0.75 4.63 4.51 2jy5A9 ASP 575 HB2 -0.03 0.38 0.19 -0.04 2.71 3.22 2jy5A9 ASP 575 HB3 -0.02 -0.09 0.28 -0.04 2.70 2.83 2jy5A9 ILE 576 H -0.09 0.61 0.22 -0.55 8.25 8.43 2jy5A9 ILE 576 HA -0.13 0.07 0.22 -0.75 4.18 3.58 2jy5A9 ILE 576 HB -0.11 0.01 0.11 -0.04 1.89 1.86 2jy5A9 ILE 576 HG12 -0.15 0.22 0.04 -0.04 1.49 1.56 2jy5A9 ILE 576 HG13 -0.13 0.03 0.08 -0.04 1.21 1.14 2jy5A9 ILE 576 HG23 -0.20 0.00 -0.20 -0.04 0.93 0.49 2jy5A9 ILE 576 HD13 -0.20 -0.06 0.04 -0.04 0.88 0.62 2jy5A9 ASN 577 H -0.06 0.10 -0.24 -0.55 8.53 7.79 2jy5A9 ASN 577 HA -0.03 0.14 0.38 -0.75 4.76 4.49 2jy5A9 ASN 577 HB2 -0.03 -0.04 0.09 -0.04 2.88 2.86 2jy5A9 ASN 577 HB3 -0.01 0.08 -0.05 -0.04 2.79 2.76 2jy5A9 ASN 577 HD21 -0.05 -0.10 0.05 -0.04 7.03 6.89 2jy5A9 ASN 577 HD22 -0.04 0.07 -0.00 -0.04 7.74 7.73 2jy5A9 ALA 578 H -0.02 0.06 -0.26 -0.55 8.40 7.63 2jy5A9 ALA 578 HA 0.01 0.07 0.41 -0.75 4.34 4.07 2jy5A9 ALA 578 HB3 0.00 0.06 0.11 -0.04 1.41 1.53 2jy5A9 ALA 579 H -0.00 0.37 -0.42 -0.55 8.40 7.81 2jy5A9 ALA 579 HA 0.08 0.06 0.43 -0.75 4.34 4.16 2jy5A9 ALA 579 HB3 0.03 0.05 -0.01 -0.04 1.41 1.43 2jy5A9 ILE 580 H 0.04 0.29 -0.28 -0.55 8.25 7.76 2jy5A9 ILE 580 HA 0.52 0.06 0.45 -0.75 4.18 4.46 2jy5A9 ILE 580 HB 0.06 0.09 0.23 -0.04 1.89 2.23 2jy5A9 ILE 580 HG12 -0.14 -0.02 0.05 -0.04 1.49 1.34 2jy5A9 ILE 580 HG13 -0.04 -0.03 0.30 -0.04 1.21 1.40 2jy5A9 ILE 580 HG23 0.14 0.00 -0.06 -0.04 0.93 0.97 2jy5A9 ILE 580 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 2jy5A9 GLU 581 H 0.07 0.43 -0.05 -0.55 8.60 8.51 2jy5A9 GLU 581 HA 0.04 0.07 0.30 -0.75 4.29 3.96 2jy5A9 GLU 581 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2jy5A9 GLU 581 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 2jy5A9 GLU 581 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 2jy5A9 GLU 581 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2jy5A9 ARG 582 H 0.07 0.23 -0.54 -0.55 8.46 7.67 2jy5A9 ARG 582 HA 0.02 -0.04 0.56 -0.75 4.34 4.13 2jy5A9 ARG 582 HB2 0.05 0.33 0.18 -0.04 1.90 2.42 2jy5A9 ARG 582 HB3 0.06 0.02 0.03 -0.04 1.80 1.86 2jy5A9 ARG 582 HG2 0.02 -0.09 0.09 -0.04 1.67 1.64 2jy5A9 ARG 582 HG3 0.02 -0.01 0.01 -0.04 1.67 1.66 2jy5A9 ARG 582 HD2 0.03 0.01 -0.05 -0.04 3.22 3.16 2jy5A9 ARG 582 HD3 0.03 0.01 -0.09 -0.04 3.22 3.14 2jy5A9 LEU 583 H 0.11 0.73 -0.01 -0.55 8.37 8.65 2jy5A9 LEU 583 HA -0.04 -0.02 0.34 -0.75 4.35 3.88 2jy5A9 LEU 583 HB2 0.11 0.12 0.21 -0.04 1.64 2.04 2jy5A9 LEU 583 HB3 -0.24 0.01 0.22 -0.04 1.64 1.60 2jy5A9 LEU 583 HG -1.78 -0.06 -0.02 -0.04 1.64 -0.26 2jy5A9 LEU 583 HD13 -0.46 0.01 -0.25 -0.04 0.93 0.18 2jy5A9 LEU 583 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 2jy5A9 LEU 584 H -0.05 0.42 -0.10 -0.55 8.37 8.08 2jy5A9 LEU 584 HA -0.09 0.07 0.45 -0.75 4.35 4.03 2jy5A9 LEU 584 HB2 -0.03 0.18 0.13 -0.04 1.64 1.88 2jy5A9 LEU 584 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 2jy5A9 LEU 584 HG -0.17 -0.02 -0.00 -0.04 1.64 1.41 2jy5A9 LEU 584 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jy5A9 LEU 584 HD23 -0.06 -0.00 0.06 -0.04 0.89 0.85 2jy5A9 GLY 585 H -0.01 0.01 -1.15 -0.55 8.43 6.73 2jy5A9 GLY 585 HA2 -0.01 0.05 0.74 -0.51 4.01 4.29 2jy5A9 GLY 585 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 2jy5A9 SER 586 H 0.00 0.13 0.19 -0.55 8.46 8.24 2jy5A9 SER 586 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2jy5A9 SER 586 HB2 -0.01 0.26 0.07 -0.04 3.95 4.22 2jy5A9 SER 586 HB3 -0.01 -0.08 0.15 -0.04 3.93 3.96 2jy5A9 SER 587 H -0.00 -0.02 -0.82 -0.55 8.46 7.07 2jy5A9 SER 587 HA -0.00 0.03 0.10 -0.75 4.49 3.86 2jy5A9 SER 587 HB2 0.00 0.19 -0.11 -0.04 3.95 3.99 2jy5A9 SER 587 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91