============================================================================= 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. HIS 14 0.900 -2.735 -31.060 12.930 -99.200 -91.000 TYR 23 0.840 -3.625 -41.186 16.955 -99.200 -91.000 PHE 25 1.000 -3.854 -42.370 6.897 -99.200 -91.000 TRP 33 1.040 -9.091 -41.468 2.212 -99.200 -91.000 TRP6 33 1.020 -6.981 -40.438 2.693 -99.200 -91.000 TYR 35 0.840 -14.085 -30.351 4.452 -99.200 -91.000 PHE 42 1.000 -13.062 -33.419 16.533 -99.200 -91.000 PHE 54 1.000 -8.154 -34.028 23.577 -99.200 -91.000 PHE 57 1.000 -7.915 -27.361 18.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khhA9 ARG 543 H -0.02 0.12 -0.01 -0.55 8.46 8.00 2khhA9 ARG 543 HA -0.02 -0.06 0.13 -0.75 4.34 3.64 2khhA9 ARG 543 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 2khhA9 ARG 543 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 2khhA9 ARG 543 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2khhA9 ARG 543 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 2khhA9 ARG 543 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 2khhA9 ARG 543 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2khhA9 LEU 544 H -0.01 0.12 0.04 -0.55 8.37 7.96 2khhA9 LEU 544 HA -0.03 -0.00 0.36 -0.75 4.35 3.92 2khhA9 LEU 544 HB2 0.07 -0.01 -0.23 -0.04 1.64 1.43 2khhA9 LEU 544 HB3 0.05 0.20 -0.06 -0.04 1.64 1.79 2khhA9 LEU 544 HG 0.07 -0.05 -0.01 -0.04 1.64 1.61 2khhA9 LEU 544 HD13 0.09 0.00 0.02 -0.04 0.93 1.00 2khhA9 LEU 544 HD23 0.29 0.02 -0.25 -0.04 0.89 0.90 2khhA9 ASN 545 H -0.07 0.09 0.15 -0.55 8.53 8.16 2khhA9 ASN 545 HA -0.02 0.32 0.77 -0.75 4.76 5.07 2khhA9 ASN 545 HB2 -0.09 0.06 0.14 -0.04 2.88 2.95 2khhA9 ASN 545 HB3 -0.05 -0.24 0.15 -0.04 2.79 2.61 2khhA9 ASN 545 HD21 -0.04 -0.07 0.04 -0.04 7.03 6.93 2khhA9 ASN 545 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 2khhA9 PRO 546 HA 0.02 0.09 0.32 -0.51 4.44 4.36 2khhA9 PRO 546 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2khhA9 PRO 546 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 2khhA9 PRO 546 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 2khhA9 PRO 546 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2khhA9 PRO 546 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 2khhA9 PRO 546 HD3 -0.01 0.33 0.26 -0.04 3.65 4.19 2khhA9 VAL 547 H 0.01 0.01 -0.75 -0.55 8.24 6.95 2khhA9 VAL 547 HA 0.02 0.14 0.54 -0.75 4.13 4.09 2khhA9 VAL 547 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2khhA9 VAL 547 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2khhA9 VAL 547 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 2khhA9 GLN 548 H 0.03 0.09 0.10 -0.55 8.47 8.14 2khhA9 GLN 548 HA 0.28 0.12 0.43 -0.75 4.36 4.43 2khhA9 GLN 548 HB2 0.21 -0.00 0.00 -0.04 2.15 2.32 2khhA9 GLN 548 HB3 0.06 0.10 0.13 -0.04 2.02 2.27 2khhA9 GLN 548 HG2 -0.07 -0.01 0.20 -0.04 2.40 2.48 2khhA9 GLN 548 HG3 -0.05 -0.06 0.33 -0.04 2.39 2.56 2khhA9 GLN 548 HE21 -0.77 0.07 0.07 -0.04 6.97 6.29 2khhA9 GLN 548 HE22 -0.95 0.05 0.04 -0.04 7.69 6.79 2khhA9 LEU 549 H 0.10 0.65 -0.32 -0.55 8.37 8.25 2khhA9 LEU 549 HA 0.16 0.02 0.33 -0.75 4.35 4.10 2khhA9 LEU 549 HB2 0.07 0.04 -0.15 -0.04 1.64 1.55 2khhA9 LEU 549 HB3 0.05 0.05 0.00 -0.04 1.64 1.70 2khhA9 LEU 549 HG 0.03 0.05 -0.08 -0.04 1.64 1.60 2khhA9 LEU 549 HD13 0.04 0.00 -0.31 -0.04 0.93 0.62 2khhA9 LEU 549 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.85 2khhA9 GLU 550 H 0.06 0.54 -0.17 -0.55 8.60 8.49 2khhA9 GLU 550 HA 0.04 -0.01 0.36 -0.75 4.29 3.93 2khhA9 GLU 550 HB2 0.03 0.16 0.25 -0.04 2.09 2.49 2khhA9 GLU 550 HB3 0.02 -0.05 0.05 -0.04 1.99 1.96 2khhA9 GLU 550 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 2khhA9 GLU 550 HG3 0.03 0.09 0.18 -0.04 2.34 2.59 2khhA9 LEU 551 H 0.11 0.45 -0.51 -0.55 8.37 7.88 2khhA9 LEU 551 HA 0.08 -0.00 0.39 -0.75 4.35 4.06 2khhA9 LEU 551 HB2 0.14 0.03 0.06 -0.04 1.64 1.83 2khhA9 LEU 551 HB3 0.24 0.20 0.23 -0.04 1.64 2.26 2khhA9 LEU 551 HG 0.10 -0.01 -0.35 -0.04 1.64 1.34 2khhA9 LEU 551 HD13 0.19 -0.04 -0.06 -0.04 0.93 0.98 2khhA9 LEU 551 HD23 0.23 -0.00 -0.11 -0.04 0.89 0.97 2khhA9 LEU 552 H 0.16 0.63 -0.04 -0.55 8.37 8.57 2khhA9 LEU 552 HA 0.07 -0.04 0.28 -0.75 4.35 3.92 2khhA9 LEU 552 HB2 0.11 0.17 0.10 -0.04 1.64 1.98 2khhA9 LEU 552 HB3 0.11 -0.11 -0.02 -0.04 1.64 1.57 2khhA9 LEU 552 HG 0.26 0.26 0.09 -0.04 1.64 2.22 2khhA9 LEU 552 HD13 0.30 -0.03 -0.07 -0.04 0.93 1.08 2khhA9 LEU 552 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 2khhA9 ASN 553 H 0.08 0.54 -0.38 -0.55 8.53 8.22 2khhA9 ASN 553 HA 0.08 -0.00 0.37 -0.75 4.76 4.46 2khhA9 ASN 553 HB2 0.05 0.21 0.20 -0.04 2.88 3.30 2khhA9 ASN 553 HB3 0.04 -0.01 -0.02 -0.04 2.79 2.77 2khhA9 ASN 553 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2khhA9 ASN 553 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2khhA9 LYS 554 H 0.06 0.71 0.06 -0.55 8.42 8.69 2khhA9 LYS 554 HA 0.06 0.04 0.35 -0.75 4.32 4.02 2khhA9 LYS 554 HB2 0.03 0.05 0.13 -0.04 1.87 2.03 2khhA9 LYS 554 HB3 0.12 0.05 0.12 -0.04 1.79 2.04 2khhA9 LYS 554 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 2khhA9 LYS 554 HG3 0.24 -0.04 -0.05 -0.04 1.46 1.57 2khhA9 LYS 554 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2khhA9 LYS 554 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 2khhA9 LYS 554 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 2khhA9 LYS 554 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 2khhA9 LEU 555 H 0.09 0.80 -0.38 -0.55 8.37 8.34 2khhA9 LEU 555 HA 0.05 0.00 0.51 -0.75 4.35 4.16 2khhA9 LEU 555 HB2 0.06 0.17 -0.03 -0.04 1.64 1.81 2khhA9 LEU 555 HB3 0.04 0.05 0.01 -0.04 1.64 1.71 2khhA9 LEU 555 HG 0.00 -0.08 -0.01 -0.04 1.64 1.52 2khhA9 LEU 555 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2khhA9 LEU 555 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 2khhA9 HIS 556 H 0.11 0.97 0.08 -0.55 8.41 9.02 2khhA9 HIS 556 HA -0.10 -0.12 0.44 -0.75 4.63 4.10 2khhA9 HIS 556 HB2 -0.02 -0.08 0.04 -0.04 3.26 3.16 2khhA9 HIS 556 HB3 -0.03 0.09 0.09 -0.04 3.20 3.31 2khhA9 HIS 556 HD2 -0.04 -0.15 -0.21 -0.04 6.97 6.52 2khhA9 HIS 556 HE1 -0.09 0.06 0.06 -0.04 7.75 7.73 2khhA9 LEU 557 H -0.03 0.13 -0.96 -0.55 8.37 6.96 2khhA9 LEU 557 HA -0.25 0.16 0.86 -0.75 4.35 4.36 2khhA9 LEU 557 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 2khhA9 LEU 557 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2khhA9 LEU 557 HG 0.02 -0.08 -0.10 -0.04 1.64 1.43 2khhA9 LEU 557 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 2khhA9 LEU 557 HD23 0.07 0.05 -0.29 -0.04 0.89 0.69 2khhA9 GLU 558 H -0.07 0.08 -0.07 -0.55 8.60 7.99 2khhA9 GLU 558 HA 0.02 0.19 0.89 -0.75 4.29 4.64 2khhA9 GLU 558 HB2 0.05 0.05 0.26 -0.04 2.09 2.40 2khhA9 GLU 558 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 2khhA9 GLU 558 HG2 0.07 0.02 -0.11 -0.04 2.34 2.29 2khhA9 GLU 558 HG3 0.15 -0.10 -0.01 -0.04 2.34 2.34 2khhA9 THR 559 H -0.13 0.50 0.31 -0.55 8.28 8.41 2khhA9 THR 559 HA -0.55 0.25 0.80 -0.75 4.39 4.13 2khhA9 THR 559 HB -0.07 0.03 0.09 -0.04 4.32 4.33 2khhA9 THR 559 HG23 -0.09 -0.04 0.08 -0.04 1.22 1.13 2khhA9 LYS 560 H -0.35 0.16 -0.10 -0.55 8.42 7.57 2khhA9 LYS 560 HA -0.85 0.15 0.30 -0.75 4.32 3.16 2khhA9 LYS 560 HB2 -1.28 0.03 -0.63 -0.04 1.87 -0.05 2khhA9 LYS 560 HB3 -0.92 -0.00 0.07 -0.04 1.79 0.89 2khhA9 LYS 560 HG2 -1.15 -0.04 0.18 -0.04 1.46 0.41 2khhA9 LYS 560 HG3 -0.84 0.02 -0.03 -0.04 1.46 0.57 2khhA9 LYS 560 HD2 -1.80 0.03 -0.07 -0.04 1.69 -0.19 2khhA9 LYS 560 HD3 -1.19 0.02 -0.01 -0.04 1.68 0.47 2khhA9 LYS 560 HE2 -0.35 0.02 0.06 -0.04 2.99 2.68 2khhA9 LYS 560 HE3 -0.22 -0.03 0.02 -0.04 2.99 2.71 2khhA9 LEU 561 H -0.25 -0.03 -0.81 -0.55 8.37 6.74 2khhA9 LEU 561 HA -0.04 -0.04 0.82 -0.75 4.35 4.34 2khhA9 LEU 561 HB2 0.01 -0.07 -0.11 -0.04 1.64 1.44 2khhA9 LEU 561 HB3 -0.21 0.05 -0.01 -0.04 1.64 1.43 2khhA9 LEU 561 HG -0.11 -0.09 -0.09 -0.04 1.64 1.32 2khhA9 LEU 561 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 2khhA9 LEU 561 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2khhA9 ASN 562 H 0.01 0.45 -0.56 -0.55 8.53 7.88 2khhA9 ASN 562 HA 0.22 -0.02 0.39 -0.75 4.76 4.60 2khhA9 ASN 562 HB2 0.03 0.23 -0.03 -0.04 2.88 3.07 2khhA9 ASN 562 HB3 0.21 0.04 0.31 -0.04 2.79 3.31 2khhA9 ASN 562 HD21 0.25 0.16 -0.10 -0.04 7.03 7.30 2khhA9 ASN 562 HD22 0.23 -0.07 -0.03 -0.04 7.74 7.83 2khhA9 ALA 563 H 0.02 0.21 0.09 -0.55 8.40 8.17 2khhA9 ALA 563 HA 0.09 0.08 0.28 -0.75 4.34 4.04 2khhA9 ALA 563 HB3 -0.13 0.00 0.11 -0.04 1.41 1.36 2khhA9 GLU 564 H 0.02 0.15 -0.01 -0.55 8.60 8.22 2khhA9 GLU 564 HA -0.04 0.04 0.33 -0.75 4.29 3.86 2khhA9 GLU 564 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 2khhA9 GLU 564 HB3 -0.08 -0.00 0.02 -0.04 1.99 1.88 2khhA9 GLU 564 HG2 -0.28 0.02 -0.16 -0.04 2.34 1.88 2khhA9 GLU 564 HG3 -0.15 -0.00 0.03 -0.04 2.34 2.17 2khhA9 TYR 565 H 0.28 0.09 -0.43 -0.55 8.29 7.69 2khhA9 TYR 565 HA 0.08 -0.03 0.50 -0.75 4.56 4.36 2khhA9 TYR 565 HB2 0.05 0.57 0.33 -0.04 3.06 3.97 2khhA9 TYR 565 HB3 0.05 -0.07 0.07 -0.04 2.98 2.99 2khhA9 TYR 565 HD2 0.04 0.00 0.00 -0.04 7.15 7.16 2khhA9 TYR 565 HE2 0.03 0.03 -0.07 -0.04 6.85 6.79 2khhA9 THR 566 H 0.20 1.24 0.19 -0.55 8.28 9.37 2khhA9 THR 566 HA 0.05 -0.05 0.28 -0.75 4.39 3.91 2khhA9 THR 566 HB 0.15 0.11 -0.32 -0.04 4.32 4.22 2khhA9 THR 566 HG23 0.10 -0.02 -0.14 -0.04 1.22 1.12 2khhA9 PHE 567 H 0.18 0.85 -0.41 -0.55 8.34 8.41 2khhA9 PHE 567 HA -0.19 -0.04 0.42 -0.75 4.62 4.05 2khhA9 PHE 567 HB2 -0.00 -0.07 -0.01 -0.04 3.15 3.02 2khhA9 PHE 567 HB3 -0.04 0.25 0.07 -0.04 3.06 3.30 2khhA9 PHE 567 HD2 0.09 0.07 -0.07 -0.04 7.28 7.34 2khhA9 PHE 567 HE2 0.28 -0.00 -0.08 -0.04 7.38 7.53 2khhA9 PHE 567 HZ 0.18 0.01 -0.07 -0.04 7.32 7.41 2khhA9 MET 568 H 0.18 0.50 0.01 -0.55 8.47 8.61 2khhA9 MET 568 HA -0.19 -0.04 0.38 -0.75 4.52 3.91 2khhA9 MET 568 HB2 0.05 -0.00 0.27 -0.04 2.15 2.42 2khhA9 MET 568 HB3 0.05 0.08 0.10 -0.04 2.03 2.22 2khhA9 MET 568 HG2 0.04 -0.01 0.02 -0.04 2.63 2.64 2khhA9 MET 568 HG3 -0.02 -0.06 0.14 -0.04 2.56 2.58 2khhA9 MET 568 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2khhA9 LEU 569 H -0.13 0.50 -0.76 -0.55 8.37 7.43 2khhA9 LEU 569 HA -0.15 0.04 0.57 -0.75 4.35 4.05 2khhA9 LEU 569 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 2khhA9 LEU 569 HB3 -0.10 0.13 0.07 -0.04 1.64 1.70 2khhA9 LEU 569 HG -0.05 -0.01 0.01 -0.04 1.64 1.54 2khhA9 LEU 569 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 2khhA9 LEU 569 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.71 2khhA9 ALA 570 H -0.50 0.48 0.16 -0.55 8.40 7.99 2khhA9 ALA 570 HA -0.62 -0.06 0.40 -0.75 4.34 3.31 2khhA9 ALA 570 HB3 -1.00 0.01 0.10 -0.04 1.41 0.47 2khhA9 GLU 571 H -0.89 0.41 -0.59 -0.55 8.60 6.97 2khhA9 GLU 571 HA -0.86 0.15 0.85 -0.75 4.29 3.67 2khhA9 GLU 571 HB2 -0.05 -0.01 0.00 -0.04 2.09 2.00 2khhA9 GLU 571 HB3 -0.54 -0.04 -0.05 -0.04 1.99 1.33 2khhA9 GLU 571 HG2 -0.80 0.14 0.08 -0.04 2.34 1.71 2khhA9 GLU 571 HG3 -0.29 0.13 0.06 -0.04 2.34 2.20 2khhA9 GLN 572 H -0.35 0.45 0.06 -0.55 8.47 8.08 2khhA9 GLN 572 HA -0.09 0.08 0.55 -0.75 4.36 4.16 2khhA9 GLN 572 HB2 -0.13 0.13 0.27 -0.04 2.15 2.39 2khhA9 GLN 572 HB3 -0.07 -0.04 0.13 -0.04 2.02 2.01 2khhA9 GLN 572 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 2khhA9 GLN 572 HG3 -0.08 -0.06 0.06 -0.04 2.39 2.27 2khhA9 GLN 572 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2khhA9 GLN 572 HE22 0.01 -0.08 -0.09 -0.04 7.69 7.49 2khhA9 SER 573 H -0.31 0.15 -0.63 -0.55 8.46 7.13 2khhA9 SER 573 HA -0.07 0.23 0.74 -0.75 4.49 4.63 2khhA9 SER 573 HB2 -0.08 -0.23 -0.01 -0.04 3.95 3.59 2khhA9 SER 573 HB3 -0.13 0.10 0.03 -0.04 3.93 3.89 2khhA9 ASN 574 H -0.09 0.40 -0.44 -0.55 8.53 7.84 2khhA9 ASN 574 HA 0.17 0.10 0.27 -0.75 4.76 4.55 2khhA9 ASN 574 HB2 0.07 0.01 0.16 -0.04 2.88 3.08 2khhA9 ASN 574 HB3 0.09 -0.00 0.09 -0.04 2.79 2.92 2khhA9 ASN 574 HD21 0.01 0.06 -0.16 -0.04 7.03 6.89 2khhA9 ASN 574 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 2khhA9 TRP 575 H -0.25 0.03 -0.52 -0.55 7.97 6.68 2khhA9 TRP 575 HA 0.00 0.01 0.30 -0.75 4.62 4.17 2khhA9 TRP 575 HB2 0.00 0.20 0.00 -0.04 3.23 3.39 2khhA9 TRP 575 HB3 0.01 -0.11 0.22 -0.04 3.23 3.32 2khhA9 TRP 575 HD1 -0.03 -0.06 -0.23 -0.04 7.22 6.85 2khhA9 TRP 575 HE1 -0.08 -0.04 0.03 -0.04 10.20 10.07 2khhA9 TRP 575 HE3 0.02 -0.03 0.07 -0.04 7.59 7.61 2khhA9 TRP 575 HZ2 -0.04 -0.01 -0.11 -0.04 7.44 7.25 2khhA9 TRP 575 HZ3 0.09 -0.03 -0.04 -0.04 7.13 7.11 2khhA9 TRP 575 HH2 0.36 -0.04 -0.07 -0.04 7.19 7.40 2khhA9 ASN 576 H 0.06 0.19 -0.35 -0.55 8.53 7.89 2khhA9 ASN 576 HA 0.14 0.21 0.59 -0.75 4.76 4.94 2khhA9 ASN 576 HB2 0.07 0.23 0.05 -0.04 2.88 3.18 2khhA9 ASN 576 HB3 0.05 -0.42 0.14 -0.04 2.79 2.52 2khhA9 ASN 576 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2khhA9 ASN 576 HD22 0.05 0.06 -0.01 -0.04 7.74 7.79 2khhA9 TYR 577 H 0.06 -0.03 -0.03 -0.55 8.29 7.75 2khhA9 TYR 577 HA 0.01 0.06 0.29 -0.75 4.56 4.18 2khhA9 TYR 577 HB2 0.05 0.21 0.42 -0.04 3.06 3.70 2khhA9 TYR 577 HB3 0.03 -0.07 0.03 -0.04 2.98 2.94 2khhA9 TYR 577 HD2 0.03 -0.04 0.00 -0.04 7.15 7.10 2khhA9 TYR 577 HE2 0.02 0.03 -0.06 -0.04 6.85 6.81 2khhA9 GLU 578 H 0.14 0.29 -0.03 -0.55 8.60 8.46 2khhA9 GLU 578 HA -0.42 0.11 0.32 -0.75 4.29 3.55 2khhA9 GLU 578 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 2khhA9 GLU 578 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 2khhA9 GLU 578 HG2 -0.06 0.02 -0.15 -0.04 2.34 2.11 2khhA9 GLU 578 HG3 -0.06 0.03 0.04 -0.04 2.34 2.30 2khhA9 VAL 579 H -0.03 0.03 -0.28 -0.55 8.24 7.41 2khhA9 VAL 579 HA -0.06 0.16 0.44 -0.75 4.13 3.91 2khhA9 VAL 579 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2khhA9 VAL 579 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.79 2khhA9 VAL 579 HG23 -0.02 0.03 0.01 -0.04 0.95 0.92 2khhA9 ALA 580 H -0.06 -0.28 -0.28 -0.55 8.40 7.23 2khhA9 ALA 580 HA -0.07 0.08 0.35 -0.75 4.34 3.95 2khhA9 ALA 580 HB3 -0.05 -0.05 0.08 -0.04 1.41 1.36 2khhA9 ILE 581 H -0.19 0.51 -0.05 -0.55 8.25 7.97 2khhA9 ILE 581 HA 0.05 -0.03 0.29 -0.75 4.18 3.73 2khhA9 ILE 581 HB -0.13 0.09 -0.00 -0.04 1.89 1.81 2khhA9 ILE 581 HG12 -0.43 0.27 -0.02 -0.04 1.49 1.27 2khhA9 ILE 581 HG13 -0.69 -0.04 -0.11 -0.04 1.21 0.33 2khhA9 ILE 581 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2khhA9 ILE 581 HD13 -0.38 -0.06 -0.07 -0.04 0.88 0.33 2khhA9 LYS 582 H -0.11 0.46 -0.27 -0.55 8.42 7.95 2khhA9 LYS 582 HA -0.09 0.00 0.24 -0.75 4.32 3.72 2khhA9 LYS 582 HB2 -0.08 0.14 0.20 -0.04 1.87 2.08 2khhA9 LYS 582 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 2khhA9 LYS 582 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 2khhA9 LYS 582 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.33 2khhA9 LYS 582 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 2khhA9 LYS 582 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 2khhA9 LYS 582 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.88 2khhA9 LYS 582 HE3 -0.05 -0.07 -0.18 -0.04 2.99 2.64 2khhA9 GLY 583 H -0.05 1.02 -0.13 -0.55 8.43 8.73 2khhA9 GLY 583 HA2 -0.04 -0.10 0.35 -0.51 4.01 3.71 2khhA9 GLY 583 HA3 -0.03 -0.05 0.39 -0.51 4.01 3.81 2khhA9 PHE 584 H 0.12 0.51 -0.01 -0.55 8.34 8.41 2khhA9 PHE 584 HA -0.02 -0.09 0.40 -0.75 4.62 4.16 2khhA9 PHE 584 HB2 -0.01 -0.13 0.11 -0.04 3.15 3.08 2khhA9 PHE 584 HB3 -0.03 0.22 0.22 -0.04 3.06 3.43 2khhA9 PHE 584 HD2 0.00 -0.06 -0.01 -0.04 7.28 7.17 2khhA9 PHE 584 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 2khhA9 PHE 584 HZ -0.01 0.12 -0.03 -0.04 7.32 7.36 2khhA9 GLN 585 H -0.37 0.48 -0.07 -0.55 8.47 7.97 2khhA9 GLN 585 HA -0.98 0.01 0.42 -0.75 4.36 3.05 2khhA9 GLN 585 HB2 -0.36 -0.03 0.18 -0.04 2.15 1.90 2khhA9 GLN 585 HB3 -0.74 -0.06 0.08 -0.04 2.02 1.26 2khhA9 GLN 585 HG2 -0.21 0.29 0.06 -0.04 2.40 2.50 2khhA9 GLN 585 HG3 -0.17 -0.08 -0.04 -0.04 2.39 2.06 2khhA9 GLN 585 HE21 0.21 0.11 0.00 -0.04 6.97 7.25 2khhA9 GLN 585 HE22 0.15 -0.09 -0.11 -0.04 7.69 7.61 2khhA9 SER 586 H -0.18 0.42 -1.28 -0.55 8.46 6.88 2khhA9 SER 586 HA -0.11 0.05 0.74 -0.75 4.49 4.41 2khhA9 SER 586 HB2 -0.07 0.02 -0.19 -0.04 3.95 3.66 2khhA9 SER 586 HB3 -0.06 -0.06 0.38 -0.04 3.93 4.15 2khhA9 SER 587 H -0.05 0.24 0.19 -0.55 8.46 8.30 2khhA9 SER 587 HA -0.03 0.04 0.35 -0.75 4.49 4.09 2khhA9 SER 587 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2khhA9 SER 587 HB3 0.00 0.02 0.22 -0.04 3.93 4.14 2khhA9 MET 588 H -0.03 0.17 0.01 -0.55 8.47 8.08 2khhA9 MET 588 HA -0.03 -0.11 0.37 -0.75 4.52 3.99 2khhA9 MET 588 HB2 -0.21 0.09 -0.04 -0.04 2.15 1.95 2khhA9 MET 588 HB3 -0.13 0.19 -0.11 -0.04 2.03 1.94 2khhA9 MET 588 HG2 -0.15 0.01 0.01 -0.04 2.63 2.46 2khhA9 MET 588 HG3 -0.09 -0.02 0.01 -0.04 2.56 2.41 2khhA9 MET 588 HE3 -0.10 -0.03 -0.10 -0.04 2.10 1.83 2khhA9 ASN 589 H -0.01 -0.57 0.02 -0.55 8.53 7.43 2khhA9 ASN 589 HA -0.02 0.09 0.41 -0.75 4.76 4.48 2khhA9 ASN 589 HB2 -0.03 0.42 -0.14 -0.04 2.88 3.09 2khhA9 ASN 589 HB3 -0.01 -0.10 -0.13 -0.04 2.79 2.51 2khhA9 ASN 589 HD21 -0.01 -0.04 0.09 -0.04 7.03 7.03 2khhA9 ASN 589 HD22 -0.00 -0.03 0.22 -0.04 7.74 7.88 2khhA9 GLY 590 H 0.01 -0.53 0.19 -0.55 8.43 7.56 2khhA9 GLY 590 HA2 0.02 0.22 0.72 -0.51 4.01 4.46 2khhA9 GLY 590 HA3 0.02 0.03 0.25 -0.51 4.01 3.81 2khhA9 ILE 591 H 0.03 -0.31 0.18 -0.55 8.25 7.60 2khhA9 ILE 591 HA 0.05 0.08 0.46 -0.75 4.18 4.01 2khhA9 ILE 591 HB 0.10 0.10 0.02 -0.04 1.89 2.08 2khhA9 ILE 591 HG12 0.05 -0.14 0.21 -0.04 1.49 1.57 2khhA9 ILE 591 HG13 0.04 -0.01 0.17 -0.04 1.21 1.37 2khhA9 ILE 591 HG23 0.09 0.00 0.05 -0.04 0.93 1.03 2khhA9 ILE 591 HD13 0.16 0.04 0.11 -0.04 0.88 1.15 2khhA9 PRO 592 HA 0.05 0.22 0.45 -0.51 4.44 4.64 2khhA9 PRO 592 HB2 -0.05 -0.23 0.19 -0.04 2.28 2.15 2khhA9 PRO 592 HB3 0.01 0.18 0.17 -0.04 2.02 2.33 2khhA9 PRO 592 HG2 -0.33 -0.31 0.07 -0.04 2.03 1.42 2khhA9 PRO 592 HG3 -0.02 0.13 0.11 -0.04 2.03 2.20 2khhA9 PRO 592 HD2 -0.12 0.04 0.24 -0.04 3.68 3.80 2khhA9 PRO 592 HD3 0.03 0.30 0.28 -0.04 3.65 4.22 2khhA9 ARG 593 H 0.01 0.19 0.18 -0.55 8.46 8.28 2khhA9 ARG 593 HA -0.10 0.26 0.57 -0.75 4.34 4.32 2khhA9 ARG 593 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.80 2khhA9 ARG 593 HB3 -0.14 0.07 0.13 -0.04 1.80 1.82 2khhA9 ARG 593 HG2 0.15 0.07 0.00 -0.04 1.67 1.86 2khhA9 ARG 593 HG3 0.04 -0.06 0.11 -0.04 1.67 1.72 2khhA9 ARG 593 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 2khhA9 ARG 593 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 2khhA9 GLU 594 H -0.12 -0.05 -0.23 -0.55 8.60 7.65 2khhA9 GLU 594 HA -0.13 0.18 0.48 -0.75 4.29 4.07 2khhA9 GLU 594 HB2 -0.17 -0.01 -0.03 -0.04 2.09 1.84 2khhA9 GLU 594 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 2khhA9 GLU 594 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.29 2khhA9 GLU 594 HG3 -0.05 -0.14 0.07 -0.04 2.34 2.18 2khhA9 ALA 595 H -0.40 -0.03 -0.31 -0.55 8.40 7.12 2khhA9 ALA 595 HA -0.70 0.06 0.46 -0.75 4.34 3.40 2khhA9 ALA 595 HB3 -0.69 0.02 0.06 -0.04 1.41 0.75 2khhA9 PHE 596 H -0.03 0.38 -0.24 -0.55 8.34 7.89 2khhA9 PHE 596 HA -0.07 0.06 0.67 -0.75 4.62 4.53 2khhA9 PHE 596 HB2 0.02 0.00 0.00 -0.04 3.15 3.14 2khhA9 PHE 596 HB3 -0.03 0.23 0.06 -0.04 3.06 3.28 2khhA9 PHE 596 HD2 0.01 -0.10 -0.21 -0.04 7.28 6.94 2khhA9 PHE 596 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 2khhA9 PHE 596 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2khhA9 VAL 597 H -0.02 0.35 0.11 -0.55 8.24 8.13 2khhA9 VAL 597 HA -0.34 0.21 0.72 -0.75 4.13 3.97 2khhA9 VAL 597 HB -0.03 -0.02 0.13 -0.04 2.12 2.17 2khhA9 VAL 597 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 2khhA9 VAL 597 HG23 -0.01 -0.01 0.27 -0.04 0.95 1.16 2khhA9 GLN 598 H -0.57 0.35 -0.06 -0.55 8.47 7.64 2khhA9 GLN 598 HA 0.19 0.02 0.27 -0.75 4.36 4.08 2khhA9 GLN 598 HB2 0.06 -0.08 -0.29 -0.04 2.15 1.79 2khhA9 GLN 598 HB3 0.29 0.18 0.21 -0.04 2.02 2.66 2khhA9 GLN 598 HG2 -0.02 0.02 0.16 -0.04 2.40 2.52 2khhA9 GLN 598 HG3 0.04 -0.03 0.07 -0.04 2.39 2.43 2khhA9 GLN 598 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 2khhA9 GLN 598 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 2khhA9 PHE 599 H 0.58 -0.08 -0.78 -0.55 8.34 7.50 2khhA9 PHE 599 HA 0.07 0.21 0.55 -0.75 4.62 4.71 2khhA9 PHE 599 HB2 -0.10 0.05 -0.25 -0.04 3.15 2.81 2khhA9 PHE 599 HB3 -0.24 0.15 -0.16 -0.04 3.06 2.78 2khhA9 PHE 599 HD2 -0.06 0.06 -0.39 -0.04 7.28 6.86 2khhA9 PHE 599 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.22 2khhA9 PHE 599 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.16