============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 -5.272 3.339 11.645 -99.200 -91.000 PHE 15 1.000 3.376 -10.303 13.212 -99.200 -91.000 PHE 17 1.000 2.362 -3.324 4.191 -99.200 -91.000 TRP 19 1.040 10.152 2.277 7.114 -99.200 -91.000 TRP6 19 1.020 10.870 3.807 5.468 -99.200 -91.000 PHE 26 1.000 -1.325 1.561 1.138 -99.200 -91.000 HIS 31 0.900 3.975 12.804 -3.498 -99.200 -91.000 TYR 34 0.840 2.981 9.661 8.874 -99.200 -91.000 PHE 52 1.000 -2.772 8.082 -0.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dh9A8 GLY 533 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 2dh9A8 GLY 533 HA3 0.00 -0.04 0.13 -0.51 4.01 3.60 2dh9A8 SER 534 H 0.00 0.15 0.02 -0.55 8.46 8.08 2dh9A8 SER 534 HA 0.01 0.16 0.92 -0.75 4.49 4.83 2dh9A8 SER 534 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 2dh9A8 SER 534 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2dh9A8 SER 535 H 0.01 0.23 0.02 -0.55 8.46 8.17 2dh9A8 SER 535 HA 0.00 0.10 0.36 -0.75 4.49 4.20 2dh9A8 SER 535 HB2 0.01 -0.15 0.10 -0.04 3.95 3.87 2dh9A8 SER 535 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2dh9A8 GLY 536 H 0.01 -0.01 -0.02 -0.55 8.43 7.87 2dh9A8 GLY 536 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 2dh9A8 GLY 536 HA3 0.02 0.25 0.75 -0.51 4.01 4.51 2dh9A8 SER 537 H 0.03 0.08 0.10 -0.55 8.46 8.12 2dh9A8 SER 537 HA 0.05 0.22 0.77 -0.75 4.49 4.78 2dh9A8 SER 537 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 2dh9A8 SER 537 HB3 0.03 0.02 -0.07 -0.04 3.93 3.87 2dh9A8 SER 538 H 0.08 0.30 0.08 -0.55 8.46 8.38 2dh9A8 SER 538 HA 0.08 0.11 0.98 -0.75 4.49 4.90 2dh9A8 SER 538 HB2 0.09 0.01 -0.04 -0.04 3.95 3.96 2dh9A8 SER 538 HB3 0.07 -0.00 -0.09 -0.04 3.93 3.86 2dh9A8 GLY 539 H 0.10 0.27 0.02 -0.55 8.43 8.28 2dh9A8 GLY 539 HA2 0.16 0.25 1.07 -0.51 4.01 4.99 2dh9A8 GLY 539 HA3 0.12 0.03 0.20 -0.51 4.01 3.85 2dh9A8 ILE 540 H 0.19 0.68 0.37 -0.55 8.25 8.94 2dh9A8 ILE 540 HA 0.17 -0.04 1.02 -0.75 4.18 4.57 2dh9A8 ILE 540 HB 0.19 0.11 0.13 -0.04 1.89 2.28 2dh9A8 ILE 540 HG12 0.29 0.08 0.13 -0.04 1.49 1.95 2dh9A8 ILE 540 HG13 0.16 -0.05 -0.36 -0.04 1.21 0.92 2dh9A8 ILE 540 HG23 0.24 -0.00 -0.10 -0.04 0.93 1.02 2dh9A8 ILE 540 HD13 0.49 0.00 -0.14 -0.04 0.88 1.19 2dh9A8 PHE 541 H 0.23 0.53 0.40 -0.55 8.34 8.94 2dh9A8 PHE 541 HA 0.04 0.28 1.20 -0.75 4.62 5.38 2dh9A8 PHE 541 HB2 0.04 -0.03 -0.02 -0.04 3.15 3.10 2dh9A8 PHE 541 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 2dh9A8 PHE 541 HD2 0.03 -0.01 -0.12 -0.04 7.28 7.14 2dh9A8 PHE 541 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 2dh9A8 PHE 541 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.23 2dh9A8 VAL 542 H -0.33 0.50 0.33 -0.55 8.24 8.19 2dh9A8 VAL 542 HA 0.11 0.33 0.97 -0.75 4.13 4.79 2dh9A8 VAL 542 HB -0.10 -0.08 -0.10 -0.04 2.12 1.79 2dh9A8 VAL 542 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 2dh9A8 VAL 542 HG23 0.14 0.00 -0.29 -0.04 0.95 0.76 2dh9A8 ARG 543 H 0.05 0.18 0.22 -0.55 8.46 8.35 2dh9A8 ARG 543 HA 0.05 0.30 1.05 -0.75 4.34 4.99 2dh9A8 ARG 543 HB2 0.08 0.00 0.06 -0.04 1.90 2.01 2dh9A8 ARG 543 HB3 0.04 0.02 0.10 -0.04 1.80 1.93 2dh9A8 ARG 543 HG2 0.17 0.06 0.16 -0.04 1.67 2.03 2dh9A8 ARG 543 HG3 0.30 -0.01 -0.22 -0.04 1.67 1.69 2dh9A8 ARG 543 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2dh9A8 ARG 543 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 2dh9A8 ASN 544 H -0.01 0.32 0.33 -0.55 8.53 8.63 2dh9A8 ASN 544 HA -0.06 0.01 0.37 -0.75 4.76 4.33 2dh9A8 ASN 544 HB2 -0.02 -0.15 -0.14 -0.04 2.88 2.53 2dh9A8 ASN 544 HB3 -0.05 0.26 0.49 -0.04 2.79 3.45 2dh9A8 ASN 544 HD21 -0.07 0.06 0.13 -0.04 7.03 7.11 2dh9A8 ASN 544 HD22 -0.06 -0.19 0.08 -0.04 7.74 7.53 2dh9A8 LEU 545 H -0.10 0.45 -0.01 -0.55 8.37 8.17 2dh9A8 LEU 545 HA -0.24 0.21 0.53 -0.75 4.35 4.09 2dh9A8 LEU 545 HB2 -0.14 -0.26 -0.28 -0.04 1.64 0.92 2dh9A8 LEU 545 HB3 -0.35 0.07 -0.18 -0.04 1.64 1.13 2dh9A8 LEU 545 HG -0.21 0.04 -0.51 -0.04 1.64 0.92 2dh9A8 LEU 545 HD13 -0.20 -0.04 -0.40 -0.04 0.93 0.25 2dh9A8 LEU 545 HD23 -0.79 0.01 -0.17 -0.04 0.89 -0.11 2dh9A8 PRO 546 HA -0.28 0.08 0.39 -0.51 4.44 4.13 2dh9A8 PRO 546 HB2 0.03 -0.12 -0.07 -0.04 2.28 2.08 2dh9A8 PRO 546 HB3 -0.06 0.19 0.05 -0.04 2.02 2.16 2dh9A8 PRO 546 HG2 0.17 -0.13 0.05 -0.04 2.03 2.08 2dh9A8 PRO 546 HG3 0.03 0.13 0.02 -0.04 2.03 2.16 2dh9A8 PRO 546 HD2 -0.32 0.02 0.14 -0.04 3.68 3.48 2dh9A8 PRO 546 HD3 -0.15 0.33 0.20 -0.04 3.65 3.99 2dh9A8 PHE 547 H -0.62 0.19 0.13 -0.55 8.34 7.49 2dh9A8 PHE 547 HA 0.06 0.04 0.29 -0.75 4.62 4.26 2dh9A8 PHE 547 HB2 0.03 -0.11 0.13 -0.04 3.15 3.17 2dh9A8 PHE 547 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 2dh9A8 PHE 547 HD2 0.03 -0.04 0.05 -0.04 7.28 7.27 2dh9A8 PHE 547 HE2 0.02 0.11 0.03 -0.04 7.38 7.49 2dh9A8 PHE 547 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 2dh9A8 ASP 548 H 0.21 0.06 -0.19 -0.55 8.40 7.94 2dh9A8 ASP 548 HA 0.09 0.01 0.27 -0.75 4.63 4.24 2dh9A8 ASP 548 HB2 0.05 -0.01 -0.07 -0.04 2.71 2.64 2dh9A8 ASP 548 HB3 0.08 0.01 0.05 -0.04 2.70 2.80 2dh9A8 PHE 549 H 0.22 0.32 -0.58 -0.55 8.34 7.74 2dh9A8 PHE 549 HA -0.02 -0.15 0.32 -0.75 4.62 4.01 2dh9A8 PHE 549 HB2 -0.01 0.08 0.07 -0.04 3.15 3.24 2dh9A8 PHE 549 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.96 2dh9A8 PHE 549 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.04 2dh9A8 PHE 549 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 2dh9A8 PHE 549 HZ 0.23 0.05 -0.24 -0.04 7.32 7.32 2dh9A8 THR 550 H -0.31 0.03 0.32 -0.55 8.28 7.76 2dh9A8 THR 550 HA 0.02 0.25 0.88 -0.75 4.39 4.79 2dh9A8 THR 550 HB -0.22 -0.11 0.14 -0.04 4.32 4.09 2dh9A8 THR 550 HG23 -0.02 0.09 0.05 -0.04 1.22 1.30 2dh9A8 TRP 551 H 0.24 0.25 0.17 -0.55 7.97 8.07 2dh9A8 TRP 551 HA -0.13 0.03 0.22 -0.75 4.62 3.99 2dh9A8 TRP 551 HB2 -0.13 0.20 0.04 -0.04 3.23 3.30 2dh9A8 TRP 551 HB3 -0.08 -0.03 0.19 -0.04 3.23 3.27 2dh9A8 TRP 551 HD1 -0.05 0.04 0.12 -0.04 7.22 7.29 2dh9A8 TRP 551 HE1 -0.04 0.06 0.04 -0.04 10.20 10.21 2dh9A8 TRP 551 HE3 -0.11 0.04 -0.24 -0.04 7.59 7.24 2dh9A8 TRP 551 HZ2 -0.04 0.03 0.01 -0.04 7.44 7.40 2dh9A8 TRP 551 HZ3 -0.07 0.04 -0.04 -0.04 7.13 7.02 2dh9A8 TRP 551 HH2 -0.04 0.03 -0.01 -0.04 7.19 7.14 2dh9A8 LYS 552 H -1.76 0.07 -0.36 -0.55 8.42 5.82 2dh9A8 LYS 552 HA -1.15 0.08 0.33 -0.75 4.32 2.83 2dh9A8 LYS 552 HB2 -0.92 -0.04 0.05 -0.04 1.87 0.92 2dh9A8 LYS 552 HB3 -0.65 0.05 -0.05 -0.04 1.79 1.10 2dh9A8 LYS 552 HG2 -1.56 0.04 0.04 -0.04 1.46 -0.07 2dh9A8 LYS 552 HG3 -2.26 -0.02 0.04 -0.04 1.46 -0.82 2dh9A8 LYS 552 HD2 -0.43 0.00 0.01 -0.04 1.69 1.24 2dh9A8 LYS 552 HD3 -0.40 0.02 -0.00 -0.04 1.68 1.26 2dh9A8 LYS 552 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 2dh9A8 LYS 552 HE3 -0.09 0.02 0.00 -0.04 2.99 2.88 2dh9A8 MET 553 H -0.57 0.34 -0.18 -0.55 8.47 7.51 2dh9A8 MET 553 HA -0.34 -0.01 0.44 -0.75 4.52 3.85 2dh9A8 MET 553 HB2 -1.31 0.08 0.12 -0.04 2.15 1.00 2dh9A8 MET 553 HB3 -0.90 0.02 -0.02 -0.04 2.03 1.09 2dh9A8 MET 553 HG2 -0.44 -0.06 0.09 -0.04 2.63 2.18 2dh9A8 MET 553 HG3 -0.51 -0.06 0.08 -0.04 2.56 2.03 2dh9A8 MET 553 HE3 -0.13 0.01 -0.04 -0.04 2.10 1.90 2dh9A8 LEU 554 H -0.50 0.31 -0.18 -0.55 8.37 7.46 2dh9A8 LEU 554 HA 0.12 0.01 0.18 -0.75 4.35 3.90 2dh9A8 LEU 554 HB2 0.14 -0.02 -0.13 -0.04 1.64 1.59 2dh9A8 LEU 554 HB3 -0.11 0.10 -0.06 -0.04 1.64 1.52 2dh9A8 LEU 554 HG -0.55 0.05 -0.24 -0.04 1.64 0.86 2dh9A8 LEU 554 HD13 -0.35 -0.01 -0.20 -0.04 0.93 0.33 2dh9A8 LEU 554 HD23 -0.23 0.04 -0.17 -0.04 0.89 0.48 2dh9A8 LYS 555 H -0.15 0.46 -0.49 -0.55 8.42 7.69 2dh9A8 LYS 555 HA -0.11 0.05 0.44 -0.75 4.32 3.94 2dh9A8 LYS 555 HB2 0.00 -0.00 -0.00 -0.04 1.87 1.82 2dh9A8 LYS 555 HB3 -0.08 0.05 0.11 -0.04 1.79 1.83 2dh9A8 LYS 555 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.24 2dh9A8 LYS 555 HG3 -0.03 -0.03 -0.15 -0.04 1.46 1.21 2dh9A8 LYS 555 HD2 0.13 -0.03 -0.05 -0.04 1.69 1.69 2dh9A8 LYS 555 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.54 2dh9A8 LYS 555 HE2 -0.03 0.08 -0.07 -0.04 2.99 2.92 2dh9A8 LYS 555 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 2dh9A8 ASP 556 H -0.14 0.67 0.14 -0.55 8.40 8.52 2dh9A8 ASP 556 HA -0.03 0.04 0.46 -0.75 4.63 4.34 2dh9A8 ASP 556 HB2 -0.13 -0.01 0.13 -0.04 2.71 2.66 2dh9A8 ASP 556 HB3 -0.15 -0.04 0.24 -0.04 2.70 2.71 2dh9A8 LYS 557 H -0.04 0.32 0.15 -0.55 8.42 8.30 2dh9A8 LYS 557 HA 0.05 -0.01 0.29 -0.75 4.32 3.89 2dh9A8 LYS 557 HB2 0.08 -0.10 0.01 -0.04 1.87 1.82 2dh9A8 LYS 557 HB3 0.29 0.14 -0.19 -0.04 1.79 1.99 2dh9A8 LYS 557 HG2 0.42 -0.05 -0.16 -0.04 1.46 1.63 2dh9A8 LYS 557 HG3 0.17 0.06 -0.47 -0.04 1.46 1.17 2dh9A8 LYS 557 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 2dh9A8 LYS 557 HD3 0.05 -0.00 0.05 -0.04 1.68 1.73 2dh9A8 LYS 557 HE2 0.18 -0.05 -0.06 -0.04 2.99 3.02 2dh9A8 LYS 557 HE3 0.10 0.02 -0.07 -0.04 2.99 2.99 2dh9A8 PHE 558 H 0.43 0.30 -0.73 -0.55 8.34 7.79 2dh9A8 PHE 558 HA 0.10 0.02 0.58 -0.75 4.62 4.57 2dh9A8 PHE 558 HB2 0.03 0.33 0.16 -0.04 3.15 3.63 2dh9A8 PHE 558 HB3 0.19 -0.13 -0.02 -0.04 3.06 3.06 2dh9A8 PHE 558 HD2 0.21 -0.07 -0.10 -0.04 7.28 7.28 2dh9A8 PHE 558 HE2 0.16 -0.05 -0.14 -0.04 7.38 7.31 2dh9A8 PHE 558 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.11 2dh9A8 ASN 559 H 0.14 0.47 0.01 -0.55 8.53 8.60 2dh9A8 ASN 559 HA 0.09 -0.05 0.41 -0.75 4.76 4.45 2dh9A8 ASN 559 HB2 0.00 0.06 0.23 -0.04 2.88 3.14 2dh9A8 ASN 559 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 2dh9A8 ASN 559 HD21 -0.08 -0.01 0.09 -0.04 7.03 6.98 2dh9A8 ASN 559 HD22 -0.11 -0.06 0.08 -0.04 7.74 7.61 2dh9A8 GLU 560 H 0.08 0.19 -1.02 -0.55 8.60 7.31 2dh9A8 GLU 560 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 2dh9A8 GLU 560 HB2 0.01 0.17 0.10 -0.04 2.09 2.33 2dh9A8 GLU 560 HB3 0.00 -0.05 -0.06 -0.04 1.99 1.84 2dh9A8 GLU 560 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2dh9A8 GLU 560 HG3 0.01 0.03 -0.05 -0.04 2.34 2.30 2dh9A8 CYS 561 H 0.07 0.37 0.04 -0.55 8.50 8.44 2dh9A8 CYS 561 HA -0.00 -0.02 0.38 -0.75 4.58 4.18 2dh9A8 CYS 561 HB2 -0.04 -0.05 0.10 -0.04 2.97 2.94 2dh9A8 CYS 561 HB3 0.14 0.14 0.16 -0.04 2.97 3.37 2dh9A8 GLY 562 H 0.25 0.27 -0.24 -0.55 8.43 8.17 2dh9A8 GLY 562 HA2 0.12 0.16 0.46 -0.51 4.01 4.24 2dh9A8 GLY 562 HA3 0.18 -0.17 0.30 -0.51 4.01 3.81 2dh9A8 HIS 563 H 0.33 0.02 0.13 -0.55 8.41 8.34 2dh9A8 HIS 563 HA 0.10 0.22 0.85 -0.75 4.63 5.05 2dh9A8 HIS 563 HB2 0.08 0.04 0.07 -0.04 3.26 3.41 2dh9A8 HIS 563 HB3 0.11 -0.15 0.19 -0.04 3.20 3.31 2dh9A8 HIS 563 HD2 0.04 -0.01 0.00 -0.04 6.97 6.96 2dh9A8 HIS 563 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 2dh9A8 VAL 564 H -0.14 0.23 0.17 -0.55 8.24 7.95 2dh9A8 VAL 564 HA -0.31 0.24 0.77 -0.75 4.13 4.08 2dh9A8 VAL 564 HB -0.12 -0.01 0.12 -0.04 2.12 2.06 2dh9A8 VAL 564 HG13 -0.18 -0.06 -0.11 -0.04 0.97 0.58 2dh9A8 VAL 564 HG23 -0.14 0.04 -0.07 -0.04 0.95 0.74 2dh9A8 LEU 565 H -0.09 0.57 0.26 -0.55 8.37 8.56 2dh9A8 LEU 565 HA 0.13 0.18 0.77 -0.75 4.35 4.67 2dh9A8 LEU 565 HB2 0.06 -0.06 -0.08 -0.04 1.64 1.52 2dh9A8 LEU 565 HB3 0.08 -0.00 -0.04 -0.04 1.64 1.63 2dh9A8 LEU 565 HG 0.15 -0.01 -0.34 -0.04 1.64 1.41 2dh9A8 LEU 565 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 2dh9A8 LEU 565 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 2dh9A8 TYR 566 H -0.01 0.11 0.23 -0.55 8.29 8.08 2dh9A8 TYR 566 HA -0.04 0.21 0.78 -0.75 4.56 4.76 2dh9A8 TYR 566 HB2 -0.03 0.09 -0.16 -0.04 3.06 2.92 2dh9A8 TYR 566 HB3 -0.06 -0.08 -0.01 -0.04 2.98 2.79 2dh9A8 TYR 566 HD2 -0.05 0.04 -0.07 -0.04 7.15 7.03 2dh9A8 TYR 566 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 2dh9A8 ALA 567 H -0.76 0.20 0.04 -0.55 8.40 7.33 2dh9A8 ALA 567 HA -0.50 0.33 0.66 -0.75 4.34 4.07 2dh9A8 ALA 567 HB3 -0.17 0.00 -0.17 -0.04 1.41 1.03 2dh9A8 ASP 568 H -0.47 0.37 0.24 -0.55 8.40 7.98 2dh9A8 ASP 568 HA -0.11 0.10 0.80 -0.75 4.63 4.66 2dh9A8 ASP 568 HB2 -0.37 0.01 -0.19 -0.04 2.71 2.12 2dh9A8 ASP 568 HB3 -0.09 -0.00 -0.00 -0.04 2.70 2.57 2dh9A8 ILE 569 H 0.03 0.13 0.13 -0.55 8.25 7.98 2dh9A8 ILE 569 HA -0.03 0.24 0.93 -0.75 4.18 4.56 2dh9A8 ILE 569 HB 0.10 -0.06 0.20 -0.04 1.89 2.09 2dh9A8 ILE 569 HG12 0.11 -0.17 -0.11 -0.04 1.49 1.28 2dh9A8 ILE 569 HG13 0.15 -0.00 -0.09 -0.04 1.21 1.22 2dh9A8 ILE 569 HG23 0.09 0.11 -0.04 -0.04 0.93 1.05 2dh9A8 ILE 569 HD13 0.19 0.03 -0.28 -0.04 0.88 0.79 2dh9A8 LYS 570 H -0.04 0.26 0.23 -0.55 8.42 8.32 2dh9A8 LYS 570 HA 0.04 -0.05 0.36 -0.75 4.32 3.91 2dh9A8 LYS 570 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 2dh9A8 LYS 570 HB3 0.09 0.07 -0.01 -0.04 1.79 1.90 2dh9A8 LYS 570 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2dh9A8 LYS 570 HG3 0.14 0.03 -0.05 -0.04 1.46 1.53 2dh9A8 LYS 570 HD2 0.11 0.04 -0.01 -0.04 1.69 1.78 2dh9A8 LYS 570 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.64 2dh9A8 LYS 570 HE2 0.12 0.00 -0.04 -0.04 2.99 3.03 2dh9A8 LYS 570 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.96 2dh9A8 MET 571 H 0.04 0.05 0.24 -0.55 8.47 8.26 2dh9A8 MET 571 HA 0.06 0.09 0.79 -0.75 4.52 4.70 2dh9A8 MET 571 HB2 0.03 -0.04 0.03 -0.04 2.15 2.13 2dh9A8 MET 571 HB3 0.04 -0.09 -0.12 -0.04 2.03 1.83 2dh9A8 MET 571 HG2 0.07 -0.04 -0.10 -0.04 2.63 2.52 2dh9A8 MET 571 HG3 0.05 0.21 0.07 -0.04 2.56 2.84 2dh9A8 MET 571 HE3 0.04 -0.02 -0.16 -0.04 2.10 1.92 2dh9A8 GLU 572 H 0.05 0.46 0.01 -0.55 8.60 8.57 2dh9A8 GLU 572 HA 0.03 -0.00 0.55 -0.75 4.29 4.11 2dh9A8 GLU 572 HB2 0.05 0.15 -0.16 -0.04 2.09 2.08 2dh9A8 GLU 572 HB3 0.05 0.07 -0.04 -0.04 1.99 2.03 2dh9A8 GLU 572 HG2 0.03 0.00 -0.19 -0.04 2.34 2.14 2dh9A8 GLU 572 HG3 0.03 -0.07 0.04 -0.04 2.34 2.29 2dh9A8 ASN 573 H 0.02 0.18 0.13 -0.55 8.53 8.32 2dh9A8 ASN 573 HA 0.01 0.05 0.35 -0.75 4.76 4.42 2dh9A8 ASN 573 HB2 0.02 0.26 0.05 -0.04 2.88 3.16 2dh9A8 ASN 573 HB3 0.01 0.01 0.24 -0.04 2.79 3.01 2dh9A8 ASN 573 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 2dh9A8 ASN 573 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 2dh9A8 GLY 574 H 0.02 0.00 -0.39 -0.55 8.43 7.52 2dh9A8 GLY 574 HA2 0.01 -0.02 0.27 -0.51 4.01 3.77 2dh9A8 GLY 574 HA3 0.00 0.17 0.57 -0.51 4.01 4.24 2dh9A8 LYS 575 H 0.01 0.34 -0.72 -0.55 8.42 7.50 2dh9A8 LYS 575 HA -0.01 0.11 0.86 -0.75 4.32 4.52 2dh9A8 LYS 575 HB2 -0.05 0.03 0.04 -0.04 1.87 1.86 2dh9A8 LYS 575 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 2dh9A8 LYS 575 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 2dh9A8 LYS 575 HG3 0.04 0.13 0.09 -0.04 1.46 1.67 2dh9A8 LYS 575 HD2 0.05 0.05 -0.05 -0.04 1.69 1.70 2dh9A8 LYS 575 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2dh9A8 LYS 575 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2dh9A8 LYS 575 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2dh9A8 SER 576 H 0.07 0.12 0.17 -0.55 8.46 8.27 2dh9A8 SER 576 HA 0.11 0.05 0.52 -0.75 4.49 4.41 2dh9A8 SER 576 HB2 0.15 0.05 0.12 -0.04 3.95 4.23 2dh9A8 SER 576 HB3 0.34 -0.02 0.10 -0.04 3.93 4.31 2dh9A8 LYS 577 H 0.10 0.35 0.21 -0.55 8.42 8.53 2dh9A8 LYS 577 HA 0.13 0.22 0.81 -0.75 4.32 4.72 2dh9A8 LYS 577 HB2 0.08 0.06 0.02 -0.04 1.87 1.99 2dh9A8 LYS 577 HB3 0.07 -0.02 0.12 -0.04 1.79 1.93 2dh9A8 LYS 577 HG2 0.08 -0.01 -0.16 -0.04 1.46 1.32 2dh9A8 LYS 577 HG3 0.07 -0.02 -0.12 -0.04 1.46 1.34 2dh9A8 LYS 577 HD2 0.10 0.10 -0.17 -0.04 1.69 1.68 2dh9A8 LYS 577 HD3 0.07 0.04 -0.12 -0.04 1.68 1.63 2dh9A8 LYS 577 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 2dh9A8 LYS 577 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.98 2dh9A8 GLY 578 H 0.09 0.02 -0.25 -0.55 8.43 7.74 2dh9A8 GLY 578 HA2 -0.03 0.06 0.21 -0.51 4.01 3.74 2dh9A8 GLY 578 HA3 -0.08 0.16 0.42 -0.51 4.01 4.00 2dh9A8 CYS 579 H 0.01 0.18 -0.01 -0.55 8.50 8.14 2dh9A8 CYS 579 HA -0.05 0.22 0.55 -0.75 4.58 4.55 2dh9A8 CYS 579 HB2 0.21 0.03 0.18 -0.04 2.97 3.34 2dh9A8 CYS 579 HB3 0.12 0.08 0.05 -0.04 2.97 3.18 2dh9A8 GLY 580 H -0.43 0.52 0.37 -0.55 8.43 8.34 2dh9A8 GLY 580 HA2 -0.30 -0.02 0.60 -0.51 4.01 3.78 2dh9A8 GLY 580 HA3 -0.24 0.06 0.48 -0.51 4.01 3.81 2dh9A8 VAL 581 H -0.29 0.30 0.32 -0.55 8.24 8.01 2dh9A8 VAL 581 HA -0.28 0.34 1.03 -0.75 4.13 4.46 2dh9A8 VAL 581 HB 0.04 0.01 -0.05 -0.04 2.12 2.08 2dh9A8 VAL 581 HG13 -0.16 0.03 -0.13 -0.04 0.97 0.67 2dh9A8 VAL 581 HG23 0.07 -0.02 0.02 -0.04 0.95 0.97 2dh9A8 VAL 582 H -0.05 0.57 0.25 -0.55 8.24 8.46 2dh9A8 VAL 582 HA -0.24 0.33 1.02 -0.75 4.13 4.49 2dh9A8 VAL 582 HB -0.01 -0.07 0.05 -0.04 2.12 2.05 2dh9A8 VAL 582 HG13 -0.48 0.02 -0.10 -0.04 0.97 0.37 2dh9A8 VAL 582 HG23 -0.79 0.01 -0.23 -0.04 0.95 -0.10 2dh9A8 LYS 583 H -0.17 0.38 0.32 -0.55 8.42 8.39 2dh9A8 LYS 583 HA 0.07 0.26 1.14 -0.75 4.32 5.04 2dh9A8 LYS 583 HB2 0.09 -0.10 0.11 -0.04 1.87 1.93 2dh9A8 LYS 583 HB3 0.05 0.12 0.02 -0.04 1.79 1.95 2dh9A8 LYS 583 HG2 0.07 0.01 -0.15 -0.04 1.46 1.35 2dh9A8 LYS 583 HG3 0.10 0.14 -0.27 -0.04 1.46 1.39 2dh9A8 LYS 583 HD2 0.11 -0.03 -0.45 -0.04 1.69 1.28 2dh9A8 LYS 583 HD3 0.25 -0.03 -0.23 -0.04 1.68 1.62 2dh9A8 LYS 583 HE2 0.05 0.01 -0.15 -0.04 2.99 2.86 2dh9A8 LYS 583 HE3 0.08 0.00 -0.20 -0.04 2.99 2.84 2dh9A8 PHE 584 H 0.23 0.34 0.27 -0.55 8.34 8.62 2dh9A8 PHE 584 HA 0.12 0.39 1.02 -0.75 4.62 5.40 2dh9A8 PHE 584 HB2 0.07 0.05 -0.02 -0.04 3.15 3.22 2dh9A8 PHE 584 HB3 0.09 -0.19 0.14 -0.04 3.06 3.06 2dh9A8 PHE 584 HD2 0.10 -0.03 -0.21 -0.04 7.28 7.10 2dh9A8 PHE 584 HE2 0.15 0.02 -0.20 -0.04 7.38 7.30 2dh9A8 PHE 584 HZ 0.33 0.01 -0.11 -0.04 7.32 7.50 2dh9A8 GLU 585 H 0.28 0.14 0.22 -0.55 8.60 8.70 2dh9A8 GLU 585 HA 0.07 0.17 0.64 -0.75 4.29 4.42 2dh9A8 GLU 585 HB2 0.08 -0.10 0.21 -0.04 2.09 2.24 2dh9A8 GLU 585 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2dh9A8 GLU 585 HG2 -0.09 0.05 0.01 -0.04 2.34 2.27 2dh9A8 GLU 585 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 2dh9A8 SER 586 H 0.12 0.01 0.13 -0.55 8.46 8.17 2dh9A8 SER 586 HA 0.05 0.35 0.92 -0.75 4.49 5.05 2dh9A8 SER 586 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2dh9A8 SER 586 HB3 0.02 -0.15 0.08 -0.04 3.93 3.84 2dh9A8 PRO 587 HA 0.05 0.12 0.43 -0.51 4.44 4.53 2dh9A8 PRO 587 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2dh9A8 PRO 587 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2dh9A8 PRO 587 HG2 0.01 -0.03 0.14 -0.04 2.03 2.12 2dh9A8 PRO 587 HG3 0.02 0.14 0.10 -0.04 2.03 2.25 2dh9A8 PRO 587 HD2 0.02 0.11 0.26 -0.04 3.68 4.03 2dh9A8 PRO 587 HD3 0.03 0.29 0.21 -0.04 3.65 4.14 2dh9A8 GLU 588 H 0.00 0.21 -0.01 -0.55 8.60 8.25 2dh9A8 GLU 588 HA -0.02 0.09 0.37 -0.75 4.29 3.98 2dh9A8 GLU 588 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 2dh9A8 GLU 588 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.97 2dh9A8 GLU 588 HG2 -0.03 0.04 -0.17 -0.04 2.34 2.14 2dh9A8 GLU 588 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 2dh9A8 VAL 589 H -0.05 0.05 -0.48 -0.55 8.24 7.21 2dh9A8 VAL 589 HA -0.18 0.15 0.39 -0.75 4.13 3.74 2dh9A8 VAL 589 HB -0.07 0.05 0.04 -0.04 2.12 2.09 2dh9A8 VAL 589 HG13 -0.45 0.01 -0.13 -0.04 0.97 0.36 2dh9A8 VAL 589 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2dh9A8 ALA 590 H -0.10 0.21 -0.37 -0.55 8.40 7.59 2dh9A8 ALA 590 HA -0.31 0.08 0.34 -0.75 4.34 3.70 2dh9A8 ALA 590 HB3 0.14 0.05 0.03 -0.04 1.41 1.59 2dh9A8 GLU 591 H -0.04 0.46 -0.05 -0.55 8.60 8.43 2dh9A8 GLU 591 HA 0.01 0.03 0.38 -0.75 4.29 3.95 2dh9A8 GLU 591 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 2dh9A8 GLU 591 HB3 0.00 -0.01 0.09 -0.04 1.99 2.04 2dh9A8 GLU 591 HG2 -0.04 0.16 -0.02 -0.04 2.34 2.40 2dh9A8 GLU 591 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 2dh9A8 ARG 592 H -0.11 0.28 -0.49 -0.55 8.46 7.58 2dh9A8 ARG 592 HA -0.06 0.03 0.38 -0.75 4.34 3.93 2dh9A8 ARG 592 HB2 -0.08 -0.00 0.09 -0.04 1.90 1.87 2dh9A8 ARG 592 HB3 -0.17 0.02 0.20 -0.04 1.80 1.81 2dh9A8 ARG 592 HG2 -0.13 0.03 -0.28 -0.04 1.67 1.25 2dh9A8 ARG 592 HG3 -0.08 -0.05 -0.11 -0.04 1.67 1.40 2dh9A8 ARG 592 HD2 -0.06 0.04 -0.03 -0.04 3.22 3.13 2dh9A8 ARG 592 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 2dh9A8 ALA 593 H -0.23 0.48 -0.24 -0.55 8.40 7.87 2dh9A8 ALA 593 HA -0.11 0.04 0.37 -0.75 4.34 3.88 2dh9A8 ALA 593 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2dh9A8 CYS 594 H -0.02 0.22 -0.71 -0.55 8.50 7.44 2dh9A8 CYS 594 HA 0.04 -0.06 0.36 -0.75 4.58 4.16 2dh9A8 CYS 594 HB2 0.01 0.19 0.14 -0.04 2.97 3.27 2dh9A8 CYS 594 HB3 0.04 0.06 -0.15 -0.04 2.97 2.87 2dh9A8 ARG 595 H -0.02 0.38 0.00 -0.55 8.46 8.26 2dh9A8 ARG 595 HA -0.01 0.06 0.37 -0.75 4.34 4.00 2dh9A8 ARG 595 HB2 -0.03 0.05 0.11 -0.04 1.90 1.99 2dh9A8 ARG 595 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 2dh9A8 ARG 595 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2dh9A8 ARG 595 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.68 2dh9A8 ARG 595 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2dh9A8 ARG 595 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2dh9A8 MET 596 H -0.05 0.34 -0.31 -0.55 8.47 7.90 2dh9A8 MET 596 HA -0.05 0.05 0.39 -0.75 4.52 4.16 2dh9A8 MET 596 HB2 -0.09 -0.06 0.10 -0.04 2.15 2.06 2dh9A8 MET 596 HB3 -0.07 -0.03 -0.04 -0.04 2.03 1.85 2dh9A8 MET 596 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.47 2dh9A8 MET 596 HG3 -0.06 0.23 0.01 -0.04 2.56 2.69 2dh9A8 MET 596 HE3 -0.07 -0.00 -0.07 -0.04 2.10 1.92 2dh9A8 MET 597 H -0.10 0.50 -0.05 -0.55 8.47 8.27 2dh9A8 MET 597 HA -0.13 -0.02 0.37 -0.75 4.52 3.99 2dh9A8 MET 597 HB2 -0.11 0.06 0.23 -0.04 2.15 2.29 2dh9A8 MET 597 HB3 -0.17 -0.13 -0.01 -0.04 2.03 1.68 2dh9A8 MET 597 HG2 -0.33 0.11 0.16 -0.04 2.63 2.52 2dh9A8 MET 597 HG3 -1.10 -0.10 -0.02 -0.04 2.56 1.30 2dh9A8 MET 597 HE3 -0.79 -0.01 -0.14 -0.04 2.10 1.12 2dh9A8 ASN 598 H -0.02 0.26 0.11 -0.55 8.53 8.33 2dh9A8 ASN 598 HA -0.00 -0.19 0.41 -0.75 4.76 4.22 2dh9A8 ASN 598 HB2 0.02 -0.07 0.27 -0.04 2.88 3.06 2dh9A8 ASN 598 HB3 -0.00 0.09 0.19 -0.04 2.79 3.02 2dh9A8 ASN 598 HD21 0.02 0.17 0.16 -0.04 7.03 7.35 2dh9A8 ASN 598 HD22 0.02 -0.12 0.07 -0.04 7.74 7.67 2dh9A8 GLY 599 H -0.02 -0.01 0.38 -0.55 8.43 8.24 2dh9A8 GLY 599 HA2 -0.02 -0.10 0.38 -0.51 4.01 3.77 2dh9A8 GLY 599 HA3 -0.02 0.24 0.98 -0.51 4.01 4.70 2dh9A8 MET 600 H -0.03 0.15 0.29 -0.55 8.47 8.33 2dh9A8 MET 600 HA -0.02 0.11 0.89 -0.75 4.52 4.74 2dh9A8 MET 600 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.01 2dh9A8 MET 600 HB3 -0.05 0.21 0.10 -0.04 2.03 2.25 2dh9A8 MET 600 HG2 -0.05 0.03 0.12 -0.04 2.63 2.68 2dh9A8 MET 600 HG3 -0.04 -0.09 0.01 -0.04 2.56 2.40 2dh9A8 MET 600 HE3 0.02 -0.03 -0.10 -0.04 2.10 1.95 2dh9A8 LYS 601 H -0.02 0.21 0.13 -0.55 8.42 8.19 2dh9A8 LYS 601 HA -0.03 0.37 0.43 -0.75 4.32 4.35 2dh9A8 LYS 601 HB2 -0.01 0.04 0.14 -0.04 1.87 1.99 2dh9A8 LYS 601 HB3 -0.01 -0.18 -0.13 -0.04 1.79 1.42 2dh9A8 LYS 601 HG2 -0.02 -0.01 -0.31 -0.04 1.46 1.08 2dh9A8 LYS 601 HG3 -0.02 0.10 -0.08 -0.04 1.46 1.42 2dh9A8 LYS 601 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.60 2dh9A8 LYS 601 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 2dh9A8 LYS 601 HE2 -0.02 -0.14 -0.79 -0.04 2.99 2.00 2dh9A8 LYS 601 HE3 -0.02 -0.08 -0.15 -0.04 2.99 2.70 2dh9A8 LEU 602 H -0.03 0.77 0.28 -0.55 8.37 8.84 2dh9A8 LEU 602 HA 0.02 0.07 0.65 -0.75 4.35 4.34 2dh9A8 LEU 602 HB2 -0.03 0.05 0.20 -0.04 1.64 1.82 2dh9A8 LEU 602 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 2dh9A8 LEU 602 HG -0.06 0.23 0.06 -0.04 1.64 1.82 2dh9A8 LEU 602 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2dh9A8 LEU 602 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2dh9A8 SER 603 H 0.02 0.24 0.20 -0.55 8.46 8.37 2dh9A8 SER 603 HA 0.01 0.04 0.31 -0.75 4.49 4.10 2dh9A8 SER 603 HB2 0.03 -0.07 -0.21 -0.04 3.95 3.66 2dh9A8 SER 603 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 2dh9A8 GLY 604 H -0.00 0.11 -0.59 -0.55 8.43 7.40 2dh9A8 GLY 604 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.64 2dh9A8 GLY 604 HA3 -0.01 0.15 0.59 -0.51 4.01 4.23 2dh9A8 ARG 605 H -0.02 -0.04 -0.48 -0.55 8.46 7.37 2dh9A8 ARG 605 HA -0.04 0.13 0.87 -0.75 4.34 4.55 2dh9A8 ARG 605 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 2dh9A8 ARG 605 HB3 -0.08 0.21 0.01 -0.04 1.80 1.90 2dh9A8 ARG 605 HG2 -0.05 0.10 -0.14 -0.04 1.67 1.53 2dh9A8 ARG 605 HG3 -0.05 0.05 -0.34 -0.04 1.67 1.29 2dh9A8 ARG 605 HD2 -0.14 -0.14 -0.10 -0.04 3.22 2.80 2dh9A8 ARG 605 HD3 -0.13 0.08 -0.14 -0.04 3.22 2.99 2dh9A8 GLU 606 H -0.03 0.13 0.08 -0.55 8.60 8.23 2dh9A8 GLU 606 HA -0.03 0.07 0.43 -0.75 4.29 4.00 2dh9A8 GLU 606 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2dh9A8 GLU 606 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 2dh9A8 GLU 606 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2dh9A8 GLU 606 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.21 2dh9A8 ILE 607 H -0.03 0.13 0.18 -0.55 8.25 7.99 2dh9A8 ILE 607 HA -0.03 0.33 0.94 -0.75 4.18 4.66 2dh9A8 ILE 607 HB -0.03 -0.14 -0.01 -0.04 1.89 1.67 2dh9A8 ILE 607 HG12 -0.05 0.26 0.19 -0.04 1.49 1.85 2dh9A8 ILE 607 HG13 -0.03 -0.20 -0.02 -0.04 1.21 0.92 2dh9A8 ILE 607 HG23 -0.12 0.04 -0.25 -0.04 0.93 0.55 2dh9A8 ILE 607 HD13 -0.08 -0.03 -0.06 -0.04 0.88 0.67 2dh9A8 ASP 608 H 0.01 0.27 0.17 -0.55 8.40 8.31 2dh9A8 ASP 608 HA 0.02 0.16 1.02 -0.75 4.63 5.07 2dh9A8 ASP 608 HB2 0.02 -0.03 0.10 -0.04 2.71 2.77 2dh9A8 ASP 608 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 2dh9A8 VAL 609 H 0.03 0.16 0.19 -0.55 8.24 8.07 2dh9A8 VAL 609 HA 0.11 0.42 1.01 -0.75 4.13 4.92 2dh9A8 VAL 609 HB 0.06 0.04 0.16 -0.04 2.12 2.35 2dh9A8 VAL 609 HG13 0.18 0.01 -0.10 -0.04 0.97 1.01 2dh9A8 VAL 609 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 2dh9A8 ARG 610 H 0.14 0.37 0.36 -0.55 8.46 8.77 2dh9A8 ARG 610 HA 0.06 0.11 0.59 -0.75 4.34 4.35 2dh9A8 ARG 610 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 2dh9A8 ARG 610 HB3 0.05 0.14 -0.07 -0.04 1.80 1.88 2dh9A8 ARG 610 HG2 0.12 -0.09 -0.10 -0.04 1.67 1.56 2dh9A8 ARG 610 HG3 0.04 0.02 -0.13 -0.04 1.67 1.56 2dh9A8 ARG 610 HD2 0.06 0.02 -0.62 -0.04 3.22 2.64 2dh9A8 ARG 610 HD3 0.13 0.17 0.02 -0.04 3.22 3.50 2dh9A8 ILE 611 H 0.06 0.18 0.14 -0.55 8.25 8.08 2dh9A8 ILE 611 HA 0.11 0.05 0.54 -0.75 4.18 4.13 2dh9A8 ILE 611 HB 0.05 0.04 0.19 -0.04 1.89 2.12 2dh9A8 ILE 611 HG12 0.05 0.01 -0.01 -0.04 1.49 1.50 2dh9A8 ILE 611 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 2dh9A8 ILE 611 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 2dh9A8 ILE 611 HD13 0.07 0.02 -0.31 -0.04 0.88 0.63 2dh9A8 ASP 612 H 0.13 0.38 0.35 -0.55 8.40 8.72 2dh9A8 ASP 612 HA 0.07 0.14 0.84 -0.75 4.63 4.93 2dh9A8 ASP 612 HB2 0.23 -0.12 -0.00 -0.04 2.71 2.78 2dh9A8 ASP 612 HB3 0.19 0.06 0.14 -0.04 2.70 3.05 2dh9A8 ARG 613 H 0.05 0.20 -0.18 -0.55 8.46 7.98 2dh9A8 ARG 613 HA 0.06 -0.12 0.39 -0.75 4.34 3.91 2dh9A8 ARG 613 HB2 0.03 0.09 -0.01 -0.04 1.90 1.97 2dh9A8 ARG 613 HB3 0.04 -0.05 0.05 -0.04 1.80 1.80 2dh9A8 ARG 613 HG2 0.03 0.03 -0.13 -0.04 1.67 1.56 2dh9A8 ARG 613 HG3 0.02 0.02 -0.16 -0.04 1.67 1.51 2dh9A8 ARG 613 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 2dh9A8 ARG 613 HD3 0.03 0.03 0.08 -0.04 3.22 3.32 2dh9A8 ASN 614 H 0.05 0.13 0.29 -0.55 8.53 8.45 2dh9A8 ASN 614 HA 0.04 0.12 0.50 -0.75 4.76 4.67 2dh9A8 ASN 614 HB2 0.04 0.02 0.15 -0.04 2.88 3.04 2dh9A8 ASN 614 HB3 0.03 -0.09 0.23 -0.04 2.79 2.92 2dh9A8 ASN 614 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2dh9A8 ASN 614 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2dh9A8 ALA 615 H 0.02 0.08 0.08 -0.55 8.40 8.04 2dh9A8 ALA 615 HA 0.01 0.21 0.74 -0.75 4.34 4.54 2dh9A8 ALA 615 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2dh9A8 SER 616 H 0.01 0.13 0.13 -0.55 8.46 8.18 2dh9A8 SER 616 HA 0.01 0.07 0.54 -0.75 4.49 4.36 2dh9A8 SER 616 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 2dh9A8 SER 616 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 2dh9A8 GLY 617 H 0.01 0.22 0.20 -0.55 8.43 8.31 2dh9A8 GLY 617 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2dh9A8 GLY 617 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2dh9A8 PRO 618 HA 0.01 0.07 0.49 -0.51 4.44 4.49 2dh9A8 PRO 618 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 2dh9A8 PRO 618 HB3 0.01 0.04 0.11 -0.04 2.02 2.12 2dh9A8 PRO 618 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 2dh9A8 PRO 618 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2dh9A8 PRO 618 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2dh9A8 PRO 618 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2dh9A8 SER 619 H 0.01 0.34 0.32 -0.55 8.46 8.58 2dh9A8 SER 619 HA 0.01 0.08 0.58 -0.75 4.49 4.41 2dh9A8 SER 619 HB2 0.01 -0.18 0.01 -0.04 3.95 3.76 2dh9A8 SER 619 HB3 0.01 0.11 -0.18 -0.04 3.93 3.83 2dh9A8 SER 620 H 0.01 0.06 0.13 -0.55 8.46 8.11 2dh9A8 SER 620 HA 0.01 0.21 0.70 -0.75 4.49 4.65 2dh9A8 SER 620 HB2 0.01 0.00 0.10 -0.04 3.95 4.01 2dh9A8 SER 620 HB3 0.01 -0.10 0.10 -0.04 3.93 3.89 2dh9A8 GLY 621 H 0.01 -0.02 0.02 -0.55 8.43 7.89 2dh9A8 GLY 621 HA2 0.01 0.02 0.15 -0.51 4.01 3.68 2dh9A8 GLY 621 HA3 0.01 0.28 0.54 -0.51 4.01 4.34