============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 10 0.840 -44.728 -28.416 -5.486 -99.200 -91.000 PHE 25 1.000 -46.559 -16.900 -6.655 -99.200 -91.000 TYR 35 0.840 -38.785 -28.869 -6.560 -99.200 -91.000 TYR 39 0.840 -51.417 -17.692 -11.587 -99.200 -91.000 TYR 53 0.840 -48.636 -17.423 -22.858 -99.200 -91.000 TYR 59 0.840 -39.568 -26.408 -29.992 -99.200 -91.000 HIS 66 0.900 -31.961 -33.166 -26.761 -99.200 -91.000 TYR 74 0.840 -36.822 -30.384 -11.002 -99.200 -91.000 TYR 76 0.840 -46.006 -29.386 -18.570 -99.200 -91.000 TYR 82 0.840 -54.919 -23.548 -13.043 -99.200 -91.000 TYR 84 0.840 -50.673 -22.875 -10.253 -99.200 -91.000 TRP 97 1.040 -23.572 -11.985 -9.888 -99.200 -91.000 TRP6 97 1.020 -21.757 -12.034 -11.409 -99.200 -91.000 TRP 107 1.040 -12.395 -19.975 -13.361 -99.200 -91.000 TRP6 107 1.020 -14.241 -20.183 -11.885 -99.200 -91.000 TYR 112 0.840 -21.401 -16.427 -14.354 -99.200 -91.000 TRP 113 1.040 -18.098 -16.916 -24.417 -99.200 -91.000 TRP6 113 1.020 -19.699 -15.493 -25.405 -99.200 -91.000 HIS 121 0.900 -24.171 -26.056 -30.493 -99.200 -91.000 HIS 124 0.900 -28.435 -20.621 -32.299 -99.200 -91.000 HIS 126 0.900 -33.212 -29.801 -30.230 -99.200 -91.000 HIS 130 0.900 -34.276 -15.446 -26.375 -99.200 -91.000 PHE 138 1.000 -28.147 -16.529 -21.055 -99.200 -91.000 PHE 150 1.000 -35.950 -23.159 -24.741 -99.200 -91.000 TYR 165 0.840 -27.981 -6.404 -23.986 -99.200 -91.000 TRP 182 1.040 -25.398 -7.333 -32.278 -99.200 -91.000 TRP6 182 1.020 -23.898 -6.132 -33.656 -99.200 -91.000 TYR 189 0.840 -18.039 -3.671 -26.064 -99.200 -91.000 TYR 190 0.840 -23.298 -4.501 -18.557 -99.200 -91.000 TYR 193 0.840 -13.710 -3.890 -23.726 -99.200 -91.000 PHE 198 1.000 -23.380 0.093 -31.431 -99.200 -91.000 HIS 209 0.900 -30.562 6.744 -38.017 -99.200 -91.000 HIS 216 0.900 -20.873 4.498 -33.891 -99.200 -91.000 PHE 220 1.000 -14.556 -4.423 -30.692 -99.200 -91.000 HIS 252 0.900 -11.825 -17.390 -29.948 -99.200 -91.000 TYR 254 0.840 -13.160 -15.854 -23.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zmdA1 GLU 516 HA -0.06 -0.18 0.37 -0.75 4.29 3.65 2zmdA1 GLU 516 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 2zmdA1 GLU 516 HB3 -0.05 -0.00 -0.03 -0.04 1.99 1.86 2zmdA1 GLU 516 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.24 2zmdA1 GLU 516 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 2zmdA1 CYS 517 H -0.13 0.21 0.14 -0.55 8.50 8.16 2zmdA1 CYS 517 HA -0.09 0.08 0.50 -0.75 4.58 4.32 2zmdA1 CYS 517 HB2 -0.07 0.01 -0.09 -0.04 2.97 2.78 2zmdA1 CYS 517 HB3 -0.08 0.01 -0.13 -0.04 2.97 2.73 2zmdA1 ILE 518 H -0.07 0.84 0.36 -0.55 8.25 8.83 2zmdA1 ILE 518 HA -0.23 0.18 0.84 -0.75 4.18 4.21 2zmdA1 ILE 518 HB -0.15 -0.00 -0.03 -0.04 1.89 1.66 2zmdA1 ILE 518 HG12 -0.27 0.09 -0.12 -0.04 1.49 1.15 2zmdA1 ILE 518 HG13 -0.24 -0.04 -0.32 -0.04 1.21 0.57 2zmdA1 ILE 518 HG23 -0.75 -0.01 -0.16 -0.04 0.93 -0.03 2zmdA1 ILE 518 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 2zmdA1 SER 519 H -0.31 0.20 0.03 -0.55 8.46 7.84 2zmdA1 SER 519 HA -0.01 0.32 0.84 -0.75 4.49 4.88 2zmdA1 SER 519 HB2 -0.06 0.04 -0.19 -0.04 3.95 3.70 2zmdA1 SER 519 HB3 -0.08 -0.04 0.04 -0.04 3.93 3.81 2zmdA1 VAL 520 H 0.11 0.59 -0.03 -0.55 8.24 8.36 2zmdA1 VAL 520 HA 0.04 0.09 0.84 -0.75 4.13 4.34 2zmdA1 VAL 520 HB 0.03 0.06 -0.01 -0.04 2.12 2.15 2zmdA1 VAL 520 HG13 0.09 -0.00 -0.24 -0.04 0.97 0.78 2zmdA1 VAL 520 HG23 -0.21 -0.00 -0.27 -0.04 0.95 0.42 2zmdA1 LYS 521 H 0.07 0.14 0.02 -0.55 8.42 8.10 2zmdA1 LYS 521 HA 0.04 0.02 0.32 -0.75 4.32 3.94 2zmdA1 LYS 521 HB2 0.02 0.12 -0.10 -0.04 1.87 1.87 2zmdA1 LYS 521 HB3 0.01 0.03 0.16 -0.04 1.79 1.94 2zmdA1 LYS 521 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 2zmdA1 LYS 521 HG3 0.04 -0.08 -0.26 -0.04 1.46 1.11 2zmdA1 LYS 521 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 2zmdA1 LYS 521 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 2zmdA1 LYS 521 HE2 -0.03 -0.05 0.07 -0.04 2.99 2.94 2zmdA1 LYS 521 HE3 -0.03 -0.03 0.18 -0.04 2.99 3.07 2zmdA1 GLY 522 H 0.02 0.09 -0.20 -0.55 8.43 7.79 2zmdA1 GLY 522 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2zmdA1 GLY 522 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 2zmdA1 ARG 523 H 0.00 0.58 -0.41 -0.55 8.46 8.08 2zmdA1 ARG 523 HA -0.12 -0.02 0.27 -0.75 4.34 3.71 2zmdA1 ARG 523 HB2 0.03 0.10 0.05 -0.04 1.90 2.04 2zmdA1 ARG 523 HB3 -0.34 -0.06 0.00 -0.04 1.80 1.37 2zmdA1 ARG 523 HG2 -0.07 -0.05 0.04 -0.04 1.67 1.55 2zmdA1 ARG 523 HG3 -0.02 0.19 0.13 -0.04 1.67 1.93 2zmdA1 ARG 523 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 2zmdA1 ARG 523 HD3 -0.11 -0.07 0.02 -0.04 3.22 3.02 2zmdA1 ILE 524 H -0.23 0.09 0.21 -0.55 8.25 7.77 2zmdA1 ILE 524 HA -0.08 0.22 0.85 -0.75 4.18 4.41 2zmdA1 ILE 524 HB -0.14 -0.06 0.12 -0.04 1.89 1.76 2zmdA1 ILE 524 HG12 -0.07 0.02 -0.07 -0.04 1.49 1.33 2zmdA1 ILE 524 HG13 -0.09 0.05 0.03 -0.04 1.21 1.17 2zmdA1 ILE 524 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 2zmdA1 ILE 524 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 2zmdA1 TYR 525 H 0.04 0.85 0.36 -0.55 8.29 8.99 2zmdA1 TYR 525 HA -0.05 0.30 0.94 -0.75 4.56 4.99 2zmdA1 TYR 525 HB2 -0.11 -0.07 -0.06 -0.04 3.06 2.79 2zmdA1 TYR 525 HB3 -0.05 -0.01 -0.21 -0.04 2.98 2.67 2zmdA1 TYR 525 HD2 -0.09 0.00 -0.34 -0.04 7.15 6.68 2zmdA1 TYR 525 HE2 -0.34 0.06 -0.15 -0.04 6.85 6.37 2zmdA1 SER 526 H 0.04 0.65 0.31 -0.55 8.46 8.92 2zmdA1 SER 526 HA -0.03 0.02 0.84 -0.75 4.49 4.57 2zmdA1 SER 526 HB2 -0.02 0.16 -0.01 -0.04 3.95 4.05 2zmdA1 SER 526 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 2zmdA1 ILE 527 H -0.06 0.27 0.11 -0.55 8.25 8.01 2zmdA1 ILE 527 HA -0.00 0.04 0.43 -0.75 4.18 3.90 2zmdA1 ILE 527 HB -0.14 0.14 0.02 -0.04 1.89 1.87 2zmdA1 ILE 527 HG12 -0.26 -0.02 -0.20 -0.04 1.49 0.96 2zmdA1 ILE 527 HG13 -0.19 -0.10 -0.13 -0.04 1.21 0.75 2zmdA1 ILE 527 HG23 -0.12 -0.00 -0.29 -0.04 0.93 0.47 2zmdA1 ILE 527 HD13 -0.70 0.01 -0.19 -0.04 0.88 -0.04 2zmdA1 LEU 528 H 0.05 0.30 0.40 -0.55 8.37 8.57 2zmdA1 LEU 528 HA 0.02 0.05 0.47 -0.75 4.35 4.14 2zmdA1 LEU 528 HB2 0.06 0.04 -0.02 -0.04 1.64 1.68 2zmdA1 LEU 528 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.54 2zmdA1 LEU 528 HG 0.04 -0.00 -0.08 -0.04 1.64 1.56 2zmdA1 LEU 528 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2zmdA1 LEU 528 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 2zmdA1 LYS 529 H 0.09 0.38 0.22 -0.55 8.42 8.56 2zmdA1 LYS 529 HA 0.08 0.14 0.27 -0.75 4.32 4.06 2zmdA1 LYS 529 HB2 0.07 -0.03 0.12 -0.04 1.87 1.98 2zmdA1 LYS 529 HB3 0.05 0.20 0.05 -0.04 1.79 2.05 2zmdA1 LYS 529 HG2 0.05 -0.02 -0.22 -0.04 1.46 1.23 2zmdA1 LYS 529 HG3 0.07 -0.12 -0.23 -0.04 1.46 1.13 2zmdA1 LYS 529 HD2 0.05 0.10 -0.16 -0.04 1.69 1.64 2zmdA1 LYS 529 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 2zmdA1 LYS 529 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 2zmdA1 LYS 529 HE3 0.04 -0.06 -0.10 -0.04 2.99 2.84 2zmdA1 GLN 530 H 0.12 0.21 0.11 -0.55 8.47 8.37 2zmdA1 GLN 530 HA 0.21 0.09 0.96 -0.75 4.36 4.87 2zmdA1 GLN 530 HB2 0.32 -0.02 0.02 -0.04 2.15 2.43 2zmdA1 GLN 530 HB3 0.11 -0.00 0.13 -0.04 2.02 2.21 2zmdA1 GLN 530 HG2 -0.04 -0.02 -0.39 -0.04 2.40 1.91 2zmdA1 GLN 530 HG3 -0.25 0.08 -0.02 -0.04 2.39 2.16 2zmdA1 GLN 530 HE21 0.16 -0.02 -0.02 -0.04 6.97 7.05 2zmdA1 GLN 530 HE22 0.33 -0.01 -0.04 -0.04 7.69 7.93 2zmdA1 ILE 531 H 0.02 0.24 0.30 -0.55 8.25 8.26 2zmdA1 ILE 531 HA 0.02 0.08 0.56 -0.75 4.18 4.09 2zmdA1 ILE 531 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 2zmdA1 ILE 531 HG12 0.03 0.06 -0.02 -0.04 1.49 1.52 2zmdA1 ILE 531 HG13 0.05 -0.10 -0.03 -0.04 1.21 1.09 2zmdA1 ILE 531 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.73 2zmdA1 ILE 531 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 2zmdA1 GLY 532 H -0.10 0.39 0.27 -0.55 8.43 8.44 2zmdA1 GLY 532 HA2 -0.04 0.20 0.89 -0.51 4.01 4.54 2zmdA1 GLY 532 HA3 -0.07 -0.03 0.31 -0.51 4.01 3.71 2zmdA1 SER 533 H -0.05 0.20 0.23 -0.55 8.46 8.30 2zmdA1 SER 533 HA -0.08 0.13 0.96 -0.75 4.49 4.75 2zmdA1 SER 533 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2zmdA1 SER 533 HB3 -0.01 0.03 -0.10 -0.04 3.93 3.80 2zmdA1 GLY 534 H -0.02 0.28 0.22 -0.55 8.43 8.36 2zmdA1 GLY 534 HA2 -0.03 0.12 0.47 -0.51 4.01 4.07 2zmdA1 GLY 534 HA3 -0.05 0.01 0.42 -0.51 4.01 3.89 2zmdA1 GLY 535 H -0.01 0.14 0.07 -0.55 8.43 8.08 2zmdA1 GLY 535 HA2 -0.03 0.18 0.38 -0.51 4.01 4.04 2zmdA1 GLY 535 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.76 2zmdA1 SER 536 H -0.03 0.16 0.10 -0.55 8.46 8.15 2zmdA1 SER 536 HA -0.03 0.04 0.09 -0.75 4.49 3.84 2zmdA1 SER 536 HB2 0.00 0.05 0.11 -0.04 3.95 4.08 2zmdA1 SER 536 HB3 -0.05 0.01 0.25 -0.04 3.93 4.10 2zmdA1 SER 537 H -0.07 0.12 -0.13 -0.55 8.46 7.84 2zmdA1 SER 537 HA -0.21 0.36 0.87 -0.75 4.49 4.77 2zmdA1 SER 537 HB2 -0.11 0.02 -0.01 -0.04 3.95 3.80 2zmdA1 SER 537 HB3 -0.16 0.02 -0.12 -0.04 3.93 3.63 2zmdA1 LYS 538 H -0.11 0.68 0.21 -0.55 8.42 8.65 2zmdA1 LYS 538 HA -0.22 0.25 0.86 -0.75 4.32 4.46 2zmdA1 LYS 538 HB2 -0.10 -0.04 0.09 -0.04 1.87 1.78 2zmdA1 LYS 538 HB3 -0.60 0.10 0.00 -0.04 1.79 1.25 2zmdA1 LYS 538 HG2 -0.04 -0.01 -0.36 -0.04 1.46 1.01 2zmdA1 LYS 538 HG3 0.13 -0.06 -0.25 -0.04 1.46 1.24 2zmdA1 LYS 538 HD2 0.25 -0.01 -0.06 -0.04 1.69 1.83 2zmdA1 LYS 538 HD3 0.08 0.06 -0.02 -0.04 1.68 1.76 2zmdA1 LYS 538 HE2 0.03 -0.07 0.05 -0.04 2.99 2.96 2zmdA1 LYS 538 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.98 2zmdA1 VAL 539 H -0.26 0.35 0.12 -0.55 8.24 7.90 2zmdA1 VAL 539 HA -0.16 0.24 0.91 -0.75 4.13 4.36 2zmdA1 VAL 539 HB -0.10 -0.18 0.19 -0.04 2.12 1.99 2zmdA1 VAL 539 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2zmdA1 VAL 539 HG23 -0.10 0.02 -0.13 -0.04 0.95 0.69 2zmdA1 PHE 540 H 0.03 0.76 0.33 -0.55 8.34 8.90 2zmdA1 PHE 540 HA 0.03 0.11 1.14 -0.75 4.62 5.14 2zmdA1 PHE 540 HB2 0.04 -0.06 0.05 -0.04 3.15 3.13 2zmdA1 PHE 540 HB3 0.03 0.11 -0.08 -0.04 3.06 3.08 2zmdA1 PHE 540 HD2 0.07 0.02 -0.12 -0.04 7.28 7.20 2zmdA1 PHE 540 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.30 2zmdA1 PHE 540 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 2zmdA1 GLN 541 H 0.16 0.54 0.38 -0.55 8.47 8.99 2zmdA1 GLN 541 HA 0.09 0.18 0.90 -0.75 4.36 4.78 2zmdA1 GLN 541 HB2 0.07 -0.02 0.12 -0.04 2.15 2.28 2zmdA1 GLN 541 HB3 0.08 -0.12 0.21 -0.04 2.02 2.15 2zmdA1 GLN 541 HG2 0.06 0.03 -0.07 -0.04 2.40 2.38 2zmdA1 GLN 541 HG3 0.05 0.03 0.06 -0.04 2.39 2.49 2zmdA1 GLN 541 HE21 0.04 0.01 -0.03 -0.04 6.97 6.94 2zmdA1 GLN 541 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2zmdA1 VAL 542 H 0.11 0.71 0.36 -0.55 8.24 8.87 2zmdA1 VAL 542 HA 0.09 0.09 1.04 -0.75 4.13 4.59 2zmdA1 VAL 542 HB 0.13 -0.01 -0.18 -0.04 2.12 2.01 2zmdA1 VAL 542 HG13 0.08 -0.02 -0.50 -0.04 0.97 0.49 2zmdA1 VAL 542 HG23 0.07 -0.01 -0.37 -0.04 0.95 0.60 2zmdA1 LEU 543 H 0.12 0.50 0.30 -0.55 8.37 8.73 2zmdA1 LEU 543 HA 0.17 0.35 0.95 -0.75 4.35 5.06 2zmdA1 LEU 543 HB2 0.05 -0.01 0.12 -0.04 1.64 1.75 2zmdA1 LEU 543 HB3 0.05 0.01 0.00 -0.04 1.64 1.65 2zmdA1 LEU 543 HG 0.06 -0.05 -0.45 -0.04 1.64 1.15 2zmdA1 LEU 543 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2zmdA1 LEU 543 HD23 0.03 0.02 -0.34 -0.04 0.89 0.56 2zmdA1 ASN 544 H 0.20 0.39 0.21 -0.55 8.53 8.79 2zmdA1 ASN 544 HA -0.34 0.29 0.72 -0.75 4.76 4.67 2zmdA1 ASN 544 HB2 -0.33 -0.02 0.17 -0.04 2.88 2.66 2zmdA1 ASN 544 HB3 0.05 0.08 0.05 -0.04 2.79 2.93 2zmdA1 ASN 544 HD21 0.07 0.06 -0.05 -0.04 7.03 7.07 2zmdA1 ASN 544 HD22 -0.01 0.08 -0.00 -0.04 7.74 7.77 2zmdA1 GLU 545 H -0.24 0.18 0.21 -0.55 8.60 8.20 2zmdA1 GLU 545 HA -0.09 0.12 0.39 -0.75 4.29 3.96 2zmdA1 GLU 545 HB2 -0.14 0.01 0.20 -0.04 2.09 2.12 2zmdA1 GLU 545 HB3 -0.10 -0.03 0.11 -0.04 1.99 1.93 2zmdA1 GLU 545 HG2 -0.06 0.03 0.12 -0.04 2.34 2.39 2zmdA1 GLU 545 HG3 -0.07 -0.00 0.05 -0.04 2.34 2.28 2zmdA1 LYS 546 H -0.04 -0.00 -0.32 -0.55 8.42 7.51 2zmdA1 LYS 546 HA -0.02 0.24 0.79 -0.75 4.32 4.58 2zmdA1 LYS 546 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 2zmdA1 LYS 546 HB3 -0.00 0.06 0.14 -0.04 1.79 1.94 2zmdA1 LYS 546 HG2 -0.02 0.05 -0.19 -0.04 1.46 1.25 2zmdA1 LYS 546 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.30 2zmdA1 LYS 546 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2zmdA1 LYS 546 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 2zmdA1 LYS 546 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2zmdA1 LYS 546 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2zmdA1 LYS 547 H -0.01 0.59 -0.36 -0.55 8.42 8.08 2zmdA1 LYS 547 HA 0.02 0.06 0.25 -0.75 4.32 3.90 2zmdA1 LYS 547 HB2 0.00 0.09 -0.22 -0.04 1.87 1.70 2zmdA1 LYS 547 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 2zmdA1 LYS 547 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 2zmdA1 LYS 547 HG3 -0.01 0.02 -0.16 -0.04 1.46 1.28 2zmdA1 LYS 547 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2zmdA1 LYS 547 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 2zmdA1 LYS 547 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2zmdA1 LYS 547 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 2zmdA1 GLN 548 H 0.06 -0.10 -0.31 -0.55 8.47 7.58 2zmdA1 GLN 548 HA -0.03 0.18 0.80 -0.75 4.36 4.55 2zmdA1 GLN 548 HB2 0.16 -0.13 -0.01 -0.04 2.15 2.13 2zmdA1 GLN 548 HB3 -0.16 0.07 -0.01 -0.04 2.02 1.88 2zmdA1 GLN 548 HG2 -0.02 0.05 0.00 -0.04 2.40 2.39 2zmdA1 GLN 548 HG3 0.01 0.12 -0.16 -0.04 2.39 2.32 2zmdA1 GLN 548 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 2zmdA1 GLN 548 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2zmdA1 ILE 549 H -0.14 0.15 0.16 -0.55 8.25 7.87 2zmdA1 ILE 549 HA 0.04 0.29 0.79 -0.75 4.18 4.55 2zmdA1 ILE 549 HB -0.02 0.00 0.05 -0.04 1.89 1.88 2zmdA1 ILE 549 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 2zmdA1 ILE 549 HG13 0.04 0.15 0.09 -0.04 1.21 1.45 2zmdA1 ILE 549 HG23 -0.08 -0.02 0.06 -0.04 0.93 0.85 2zmdA1 ILE 549 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2zmdA1 TYR 550 H 0.18 0.62 0.38 -0.55 8.29 8.91 2zmdA1 TYR 550 HA -0.01 0.16 0.87 -0.75 4.56 4.83 2zmdA1 TYR 550 HB2 -0.02 -0.08 -0.11 -0.04 3.06 2.81 2zmdA1 TYR 550 HB3 -0.06 0.08 0.09 -0.04 2.98 3.04 2zmdA1 TYR 550 HD2 -0.07 0.06 -0.26 -0.04 7.15 6.83 2zmdA1 TYR 550 HE2 -0.79 -0.05 -0.15 -0.04 6.85 5.82 2zmdA1 ALA 551 H 0.17 0.87 0.24 -0.55 8.40 9.14 2zmdA1 ALA 551 HA 0.09 0.27 0.98 -0.75 4.34 4.92 2zmdA1 ALA 551 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 2zmdA1 ILE 552 H 0.11 0.70 0.26 -0.55 8.25 8.77 2zmdA1 ILE 552 HA 0.05 0.44 0.96 -0.75 4.18 4.88 2zmdA1 ILE 552 HB 0.19 -0.02 0.06 -0.04 1.89 2.08 2zmdA1 ILE 552 HG12 -0.22 0.03 -0.18 -0.04 1.49 1.08 2zmdA1 ILE 552 HG13 -0.11 -0.03 -0.44 -0.04 1.21 0.58 2zmdA1 ILE 552 HG23 0.23 -0.03 -0.30 -0.04 0.93 0.78 2zmdA1 ILE 552 HD13 -0.36 -0.01 -0.23 -0.04 0.88 0.24 2zmdA1 LYS 553 H 0.06 0.44 0.17 -0.55 8.42 8.54 2zmdA1 LYS 553 HA -0.03 0.14 0.78 -0.75 4.32 4.46 2zmdA1 LYS 553 HB2 -0.04 0.01 -0.00 -0.04 1.87 1.80 2zmdA1 LYS 553 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.81 2zmdA1 LYS 553 HG2 -0.11 -0.03 -0.42 -0.04 1.46 0.86 2zmdA1 LYS 553 HG3 -0.11 -0.00 -0.22 -0.04 1.46 1.08 2zmdA1 LYS 553 HD2 -0.12 0.02 -0.13 -0.04 1.69 1.43 2zmdA1 LYS 553 HD3 -0.14 0.00 -0.13 -0.04 1.68 1.37 2zmdA1 LYS 553 HE2 -0.23 -0.02 -0.20 -0.04 2.99 2.50 2zmdA1 LYS 553 HE3 -0.17 0.01 -0.18 -0.04 2.99 2.61 2zmdA1 TYR 554 H 0.05 0.75 0.29 -0.55 8.29 8.83 2zmdA1 TYR 554 HA -0.11 0.38 1.08 -0.75 4.56 5.16 2zmdA1 TYR 554 HB2 0.27 -0.02 0.03 -0.04 3.06 3.30 2zmdA1 TYR 554 HB3 0.15 0.08 0.19 -0.04 2.98 3.35 2zmdA1 TYR 554 HD2 -0.34 0.02 -0.03 -0.04 7.15 6.75 2zmdA1 TYR 554 HE2 -0.07 -0.04 -0.11 -0.04 6.85 6.60 2zmdA1 VAL 555 H -0.35 0.49 0.31 -0.55 8.24 8.14 2zmdA1 VAL 555 HA -0.46 0.31 1.02 -0.75 4.13 4.24 2zmdA1 VAL 555 HB -0.21 -0.08 0.04 -0.04 2.12 1.83 2zmdA1 VAL 555 HG13 -0.17 0.01 -0.20 -0.04 0.97 0.57 2zmdA1 VAL 555 HG23 -0.29 0.01 -0.23 -0.04 0.95 0.40 2zmdA1 ASN 556 H -0.36 0.51 0.24 -0.55 8.53 8.37 2zmdA1 ASN 556 HA -0.12 0.19 1.05 -0.75 4.76 5.12 2zmdA1 ASN 556 HB2 -0.11 0.02 0.08 -0.04 2.88 2.84 2zmdA1 ASN 556 HB3 -0.07 -0.03 0.23 -0.04 2.79 2.88 2zmdA1 ASN 556 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 2zmdA1 ASN 556 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 2zmdA1 LEU 557 H 0.02 0.76 0.22 -0.55 8.37 8.82 2zmdA1 LEU 557 HA 0.02 0.07 0.59 -0.75 4.35 4.28 2zmdA1 LEU 557 HB2 -0.00 0.06 -0.42 -0.04 1.64 1.23 2zmdA1 LEU 557 HB3 -0.01 0.04 0.04 -0.04 1.64 1.66 2zmdA1 LEU 557 HG 0.00 -0.09 -0.39 -0.04 1.64 1.12 2zmdA1 LEU 557 HD13 -0.03 -0.03 -0.29 -0.04 0.93 0.54 2zmdA1 LEU 557 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.80 2zmdA1 GLU 558 H 0.02 0.09 -0.17 -0.55 8.60 8.00 2zmdA1 GLU 558 HA 0.01 0.12 0.28 -0.75 4.29 3.95 2zmdA1 GLU 558 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 2zmdA1 GLU 558 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 2zmdA1 GLU 558 HG2 0.04 0.01 0.08 -0.04 2.34 2.44 2zmdA1 GLU 558 HG3 0.07 0.03 0.16 -0.04 2.34 2.55 2zmdA1 GLU 559 H -0.00 0.03 -0.47 -0.55 8.60 7.62 2zmdA1 GLU 559 HA -0.01 0.22 0.70 -0.75 4.29 4.44 2zmdA1 GLU 559 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 2zmdA1 GLU 559 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.08 2zmdA1 GLU 559 HG2 0.00 0.16 0.04 -0.04 2.34 2.50 2zmdA1 GLU 559 HG3 0.01 -0.06 -0.20 -0.04 2.34 2.04 2zmdA1 ALA 560 H -0.03 0.38 -0.04 -0.55 8.40 8.17 2zmdA1 ALA 560 HA -0.08 0.01 0.66 -0.75 4.34 4.18 2zmdA1 ALA 560 HB3 -0.14 0.01 0.09 -0.04 1.41 1.33 2zmdA1 ASP 561 H -0.10 0.07 0.20 -0.55 8.40 8.03 2zmdA1 ASP 561 HA -0.06 0.24 0.64 -0.75 4.63 4.69 2zmdA1 ASP 561 HB2 -0.05 -0.07 0.22 -0.04 2.71 2.76 2zmdA1 ASP 561 HB3 -0.05 0.15 0.14 -0.04 2.70 2.90 2zmdA1 ASN 562 H -0.06 0.19 0.16 -0.55 8.53 8.28 2zmdA1 ASN 562 HA -0.08 0.14 0.33 -0.75 4.76 4.40 2zmdA1 ASN 562 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2zmdA1 ASN 562 HB3 -0.04 0.05 0.01 -0.04 2.79 2.77 2zmdA1 ASN 562 HD21 -0.03 0.03 0.01 -0.04 7.03 7.01 2zmdA1 ASN 562 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 2zmdA1 GLN 563 H -0.07 0.08 -0.06 -0.55 8.47 7.87 2zmdA1 GLN 563 HA -0.06 0.15 0.57 -0.75 4.36 4.26 2zmdA1 GLN 563 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 2zmdA1 GLN 563 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.94 2zmdA1 GLN 563 HG2 -0.05 0.03 -0.19 -0.04 2.40 2.15 2zmdA1 GLN 563 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 2zmdA1 GLN 563 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.93 2zmdA1 GLN 563 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.62 2zmdA1 THR 564 H -0.14 0.03 -0.19 -0.55 8.28 7.42 2zmdA1 THR 564 HA -0.27 0.12 0.35 -0.75 4.39 3.85 2zmdA1 THR 564 HB -0.30 0.07 0.10 -0.04 4.32 4.15 2zmdA1 THR 564 HG23 -0.74 0.02 -0.11 -0.04 1.22 0.35 2zmdA1 LEU 565 H -0.25 0.62 -0.16 -0.55 8.37 8.02 2zmdA1 LEU 565 HA -0.32 0.01 0.33 -0.75 4.35 3.61 2zmdA1 LEU 565 HB2 -0.12 0.02 0.08 -0.04 1.64 1.59 2zmdA1 LEU 565 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 2zmdA1 LEU 565 HG -0.16 0.03 -0.10 -0.04 1.64 1.38 2zmdA1 LEU 565 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.71 2zmdA1 LEU 565 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2zmdA1 ASP 566 H -0.11 0.49 -0.28 -0.55 8.40 7.96 2zmdA1 ASP 566 HA -0.03 -0.02 0.32 -0.75 4.63 4.14 2zmdA1 ASP 566 HB2 -0.05 0.14 0.19 -0.04 2.71 2.95 2zmdA1 ASP 566 HB3 -0.04 0.07 0.13 -0.04 2.70 2.82 2zmdA1 SER 567 H -0.09 0.67 -0.16 -0.55 8.46 8.33 2zmdA1 SER 567 HA 0.03 0.01 0.44 -0.75 4.49 4.21 2zmdA1 SER 567 HB2 0.03 0.08 -0.07 -0.04 3.95 3.95 2zmdA1 SER 567 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 2zmdA1 TYR 568 H 0.00 0.62 -0.13 -0.55 8.29 8.23 2zmdA1 TYR 568 HA -0.07 -0.07 0.48 -0.75 4.56 4.15 2zmdA1 TYR 568 HB2 -0.06 0.18 0.16 -0.04 3.06 3.31 2zmdA1 TYR 568 HB3 -0.08 -0.07 -0.04 -0.04 2.98 2.74 2zmdA1 TYR 568 HD2 -0.07 -0.05 -0.11 -0.04 7.15 6.87 2zmdA1 TYR 568 HE2 -0.07 0.06 -0.08 -0.04 6.85 6.72 2zmdA1 ARG 569 H 0.05 0.73 -0.02 -0.55 8.46 8.67 2zmdA1 ARG 569 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2zmdA1 ARG 569 HB2 -0.00 0.14 0.15 -0.04 1.90 2.14 2zmdA1 ARG 569 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 2zmdA1 ARG 569 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2zmdA1 ARG 569 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 2zmdA1 ARG 569 HD2 -0.02 -0.02 -0.19 -0.04 3.22 2.94 2zmdA1 ARG 569 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2zmdA1 ASN 570 H 0.03 0.65 -0.18 -0.55 8.53 8.49 2zmdA1 ASN 570 HA 0.02 0.02 0.38 -0.75 4.76 4.42 2zmdA1 ASN 570 HB2 0.05 0.14 0.12 -0.04 2.88 3.15 2zmdA1 ASN 570 HB3 0.09 0.03 0.11 -0.04 2.79 2.98 2zmdA1 ASN 570 HD21 0.16 0.02 -0.00 -0.04 7.03 7.16 2zmdA1 ASN 570 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2zmdA1 GLU 571 H 0.06 0.54 -0.14 -0.55 8.60 8.52 2zmdA1 GLU 571 HA 0.19 0.03 0.42 -0.75 4.29 4.18 2zmdA1 GLU 571 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 2zmdA1 GLU 571 HB3 -0.04 0.14 0.14 -0.04 1.99 2.19 2zmdA1 GLU 571 HG2 -0.20 0.10 -0.13 -0.04 2.34 2.07 2zmdA1 GLU 571 HG3 -0.16 0.02 0.07 -0.04 2.34 2.22 2zmdA1 ILE 572 H -0.05 0.55 -0.19 -0.55 8.25 8.02 2zmdA1 ILE 572 HA -0.17 -0.00 0.39 -0.75 4.18 3.64 2zmdA1 ILE 572 HB -0.16 0.13 0.11 -0.04 1.89 1.93 2zmdA1 ILE 572 HG12 -0.28 -0.06 -0.03 -0.04 1.49 1.08 2zmdA1 ILE 572 HG13 -0.16 0.06 0.04 -0.04 1.21 1.11 2zmdA1 ILE 572 HG23 -0.64 -0.01 -0.15 -0.04 0.93 0.08 2zmdA1 ILE 572 HD13 -0.18 -0.03 -0.15 -0.04 0.88 0.48 2zmdA1 ALA 573 H -0.04 0.53 -0.23 -0.55 8.40 8.12 2zmdA1 ALA 573 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 2zmdA1 ALA 573 HB3 -0.12 0.05 0.11 -0.04 1.41 1.41 2zmdA1 TYR 574 H 0.13 0.46 -0.08 -0.55 8.29 8.24 2zmdA1 TYR 574 HA 0.03 0.03 0.42 -0.75 4.56 4.29 2zmdA1 TYR 574 HB2 0.19 0.04 0.17 -0.04 3.06 3.41 2zmdA1 TYR 574 HB3 0.18 -0.02 -0.04 -0.04 2.98 3.06 2zmdA1 TYR 574 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 2zmdA1 TYR 574 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 2zmdA1 LEU 575 H 0.16 0.66 -0.04 -0.55 8.37 8.60 2zmdA1 LEU 575 HA 0.27 0.00 0.31 -0.75 4.35 4.17 2zmdA1 LEU 575 HB2 -0.33 -0.06 0.07 -0.04 1.64 1.28 2zmdA1 LEU 575 HB3 -0.10 0.06 0.08 -0.04 1.64 1.63 2zmdA1 LEU 575 HG -0.06 0.01 -0.23 -0.04 1.64 1.32 2zmdA1 LEU 575 HD13 -0.17 0.04 -0.05 -0.04 0.93 0.71 2zmdA1 LEU 575 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 2zmdA1 ASN 576 H 0.04 0.48 -0.34 -0.55 8.53 8.16 2zmdA1 ASN 576 HA 0.06 0.02 0.45 -0.75 4.76 4.54 2zmdA1 ASN 576 HB2 0.09 0.12 0.13 -0.04 2.88 3.18 2zmdA1 ASN 576 HB3 0.07 0.10 0.11 -0.04 2.79 3.03 2zmdA1 ASN 576 HD21 0.16 -0.05 -0.02 -0.04 7.03 7.08 2zmdA1 ASN 576 HD22 0.31 -0.01 -0.02 -0.04 7.74 7.97 2zmdA1 LYS 577 H 0.05 0.44 -0.09 -0.55 8.42 8.27 2zmdA1 LYS 577 HA 0.06 0.01 0.50 -0.75 4.32 4.13 2zmdA1 LYS 577 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 2zmdA1 LYS 577 HB3 0.01 0.07 0.22 -0.04 1.79 2.05 2zmdA1 LYS 577 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2zmdA1 LYS 577 HG3 0.10 -0.05 0.04 -0.04 1.46 1.50 2zmdA1 LYS 577 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2zmdA1 LYS 577 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 2zmdA1 LYS 577 HE2 0.18 0.02 -0.02 -0.04 2.99 3.13 2zmdA1 LYS 577 HE3 0.13 -0.03 -0.01 -0.04 2.99 3.05 2zmdA1 LEU 578 H 0.06 0.79 0.03 -0.55 8.37 8.70 2zmdA1 LEU 578 HA -0.09 -0.01 0.31 -0.75 4.35 3.80 2zmdA1 LEU 578 HB2 0.09 0.07 -0.03 -0.04 1.64 1.73 2zmdA1 LEU 578 HB3 -0.14 -0.07 0.04 -0.04 1.64 1.43 2zmdA1 LEU 578 HG -0.12 0.12 0.03 -0.04 1.64 1.63 2zmdA1 LEU 578 HD13 -0.60 -0.02 -0.13 -0.04 0.93 0.13 2zmdA1 LEU 578 HD23 -1.18 -0.00 -0.09 -0.04 0.89 -0.42 2zmdA1 GLN 579 H 0.07 0.30 -0.72 -0.55 8.47 7.58 2zmdA1 GLN 579 HA 0.03 0.09 0.48 -0.75 4.36 4.21 2zmdA1 GLN 579 HB2 0.04 0.07 0.13 -0.04 2.15 2.35 2zmdA1 GLN 579 HB3 -0.00 -0.10 0.00 -0.04 2.02 1.88 2zmdA1 GLN 579 HG2 0.03 0.36 0.20 -0.04 2.40 2.95 2zmdA1 GLN 579 HG3 0.02 0.03 0.20 -0.04 2.39 2.60 2zmdA1 GLN 579 HE21 -0.20 -0.23 0.07 -0.04 6.97 6.57 2zmdA1 GLN 579 HE22 -0.08 0.04 0.06 -0.04 7.69 7.67 2zmdA1 GLN 580 H 0.11 0.38 -0.07 -0.55 8.47 8.34 2zmdA1 GLN 580 HA 0.00 0.03 0.29 -0.75 4.36 3.92 2zmdA1 GLN 580 HB2 0.00 0.07 0.06 -0.04 2.15 2.24 2zmdA1 GLN 580 HB3 -0.09 -0.05 0.05 -0.04 2.02 1.89 2zmdA1 GLN 580 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 2zmdA1 GLN 580 HG3 0.05 0.12 0.13 -0.04 2.39 2.66 2zmdA1 GLN 580 HE21 0.02 -0.05 0.03 -0.04 6.97 6.92 2zmdA1 GLN 580 HE22 0.02 0.01 0.04 -0.04 7.69 7.71 2zmdA1 HIS 581 H 0.24 0.23 -0.47 -0.55 8.41 7.86 2zmdA1 HIS 581 HA 0.02 0.07 0.41 -0.75 4.63 4.38 2zmdA1 HIS 581 HB2 -0.04 0.09 0.06 -0.04 3.26 3.34 2zmdA1 HIS 581 HB3 0.03 -0.04 0.05 -0.04 3.20 3.20 2zmdA1 HIS 581 HD2 0.13 -0.01 -0.00 -0.04 6.97 7.04 2zmdA1 HIS 581 HE1 0.10 -0.00 -0.04 -0.04 7.75 7.76 2zmdA1 SER 582 H 0.07 0.50 -0.10 -0.55 8.46 8.38 2zmdA1 SER 582 HA 0.03 0.05 0.45 -0.75 4.49 4.28 2zmdA1 SER 582 HB2 0.05 0.19 -0.12 -0.04 3.95 4.03 2zmdA1 SER 582 HB3 0.03 0.00 -0.05 -0.04 3.93 3.87 2zmdA1 ASP 583 H 0.02 0.15 0.11 -0.55 8.40 8.13 2zmdA1 ASP 583 HA 0.01 0.33 0.88 -0.75 4.63 5.09 2zmdA1 ASP 583 HB2 0.01 -0.00 0.18 -0.04 2.71 2.85 2zmdA1 ASP 583 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2zmdA1 LYS 584 H 0.02 0.04 -0.19 -0.55 8.42 7.74 2zmdA1 LYS 584 HA 0.02 0.26 0.82 -0.75 4.32 4.66 2zmdA1 LYS 584 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.80 2zmdA1 LYS 584 HB3 0.02 0.09 0.24 -0.04 1.79 2.10 2zmdA1 LYS 584 HG2 0.00 -0.10 -0.03 -0.04 1.46 1.30 2zmdA1 LYS 584 HG3 -0.02 0.01 0.10 -0.04 1.46 1.51 2zmdA1 LYS 584 HD2 -0.02 0.07 0.07 -0.04 1.69 1.77 2zmdA1 LYS 584 HD3 0.00 0.14 -0.19 -0.04 1.68 1.58 2zmdA1 LYS 584 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2zmdA1 LYS 584 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2zmdA1 ILE 585 H 0.03 0.25 -0.35 -0.55 8.25 7.63 2zmdA1 ILE 585 HA 0.06 0.08 0.80 -0.75 4.18 4.37 2zmdA1 ILE 585 HB 0.06 0.21 0.06 -0.04 1.89 2.18 2zmdA1 ILE 585 HG12 0.17 -0.02 -0.02 -0.04 1.49 1.58 2zmdA1 ILE 585 HG13 0.05 -0.16 -0.21 -0.04 1.21 0.85 2zmdA1 ILE 585 HG23 0.17 0.03 -0.21 -0.04 0.93 0.88 2zmdA1 ILE 585 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 2zmdA1 ILE 586 H -0.00 0.40 -0.00 -0.55 8.25 8.09 2zmdA1 ILE 586 HA -0.00 -0.04 0.15 -0.75 4.18 3.53 2zmdA1 ILE 586 HB -0.03 -0.01 -0.12 -0.04 1.89 1.68 2zmdA1 ILE 586 HG12 0.01 0.10 -0.14 -0.04 1.49 1.41 2zmdA1 ILE 586 HG13 0.01 -0.07 -0.05 -0.04 1.21 1.05 2zmdA1 ILE 586 HG23 -0.08 0.01 -0.03 -0.04 0.93 0.79 2zmdA1 ILE 586 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 2zmdA1 ARG 587 H -0.01 0.02 0.16 -0.55 8.46 8.08 2zmdA1 ARG 587 HA -0.11 0.18 0.50 -0.75 4.34 4.15 2zmdA1 ARG 587 HB2 -0.05 -0.12 0.19 -0.04 1.90 1.88 2zmdA1 ARG 587 HB3 -0.65 -0.02 -0.04 -0.04 1.80 1.06 2zmdA1 ARG 587 HG2 -0.06 0.12 0.08 -0.04 1.67 1.77 2zmdA1 ARG 587 HG3 -0.07 -0.05 0.05 -0.04 1.67 1.56 2zmdA1 ARG 587 HD2 -0.14 0.08 0.05 -0.04 3.22 3.17 2zmdA1 ARG 587 HD3 -0.08 0.03 0.01 -0.04 3.22 3.13 2zmdA1 LEU 588 H -0.12 0.29 0.17 -0.55 8.37 8.17 2zmdA1 LEU 588 HA 0.06 0.11 0.89 -0.75 4.35 4.66 2zmdA1 LEU 588 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 2zmdA1 LEU 588 HB3 0.01 0.05 0.09 -0.04 1.64 1.76 2zmdA1 LEU 588 HG 0.18 -0.04 -0.28 -0.04 1.64 1.45 2zmdA1 LEU 588 HD13 0.07 0.03 -0.10 -0.04 0.93 0.90 2zmdA1 LEU 588 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2zmdA1 TYR 589 H 0.29 0.57 0.25 -0.55 8.29 8.85 2zmdA1 TYR 589 HA 0.07 0.11 0.38 -0.75 4.56 4.37 2zmdA1 TYR 589 HB2 0.04 0.03 -0.02 -0.04 3.06 3.06 2zmdA1 TYR 589 HB3 0.06 -0.03 -0.04 -0.04 2.98 2.93 2zmdA1 TYR 589 HD2 0.17 0.03 -0.13 -0.04 7.15 7.17 2zmdA1 TYR 589 HE2 0.11 -0.03 -0.06 -0.04 6.85 6.83 2zmdA1 ASP 590 H 0.17 0.39 0.17 -0.55 8.40 8.58 2zmdA1 ASP 590 HA -0.02 0.11 0.53 -0.75 4.63 4.50 2zmdA1 ASP 590 HB2 0.06 0.16 -0.31 -0.04 2.71 2.57 2zmdA1 ASP 590 HB3 0.03 -0.10 -0.12 -0.04 2.70 2.47 2zmdA1 TYR 591 H -0.27 0.29 0.19 -0.55 8.29 7.95 2zmdA1 TYR 591 HA 0.06 0.05 0.61 -0.75 4.56 4.53 2zmdA1 TYR 591 HB2 0.05 0.13 0.14 -0.04 3.06 3.34 2zmdA1 TYR 591 HB3 0.03 0.03 0.04 -0.04 2.98 3.04 2zmdA1 TYR 591 HD2 0.02 -0.01 -0.32 -0.04 7.15 6.81 2zmdA1 TYR 591 HE2 0.01 0.03 -0.07 -0.04 6.85 6.77 2zmdA1 GLU 592 H 0.28 0.53 0.34 -0.55 8.60 9.21 2zmdA1 GLU 592 HA 0.13 0.18 0.92 -0.75 4.29 4.76 2zmdA1 GLU 592 HB2 0.16 -0.07 0.02 -0.04 2.09 2.16 2zmdA1 GLU 592 HB3 0.36 -0.01 0.15 -0.04 1.99 2.45 2zmdA1 GLU 592 HG2 0.32 -0.00 -0.18 -0.04 2.34 2.43 2zmdA1 GLU 592 HG3 0.15 0.04 0.07 -0.04 2.34 2.56 2zmdA1 ILE 593 H 0.10 0.24 0.12 -0.55 8.25 8.16 2zmdA1 ILE 593 HA -0.00 0.16 1.04 -0.75 4.18 4.62 2zmdA1 ILE 593 HB 0.13 0.02 -0.20 -0.04 1.89 1.80 2zmdA1 ILE 593 HG12 0.00 0.00 -0.20 -0.04 1.49 1.26 2zmdA1 ILE 593 HG13 -0.02 0.10 0.04 -0.04 1.21 1.30 2zmdA1 ILE 593 HG23 0.18 0.00 0.02 -0.04 0.93 1.08 2zmdA1 ILE 593 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2zmdA1 THR 594 H -0.38 0.48 0.27 -0.55 8.28 8.10 2zmdA1 THR 594 HA -0.13 0.24 0.90 -0.75 4.39 4.65 2zmdA1 THR 594 HB -0.19 -0.03 0.24 -0.04 4.32 4.30 2zmdA1 THR 594 HG23 -0.30 0.03 -0.09 -0.04 1.22 0.82 2zmdA1 ASP 595 H -0.11 0.14 0.18 -0.55 8.40 8.06 2zmdA1 ASP 595 HA -0.06 0.21 0.71 -0.75 4.63 4.74 2zmdA1 ASP 595 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.70 2zmdA1 ASP 595 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 2zmdA1 GLN 596 H -0.16 -0.04 -0.04 -0.55 8.47 7.69 2zmdA1 GLN 596 HA 0.03 0.22 0.69 -0.75 4.36 4.54 2zmdA1 GLN 596 HB2 0.17 -0.02 0.09 -0.04 2.15 2.34 2zmdA1 GLN 596 HB3 0.19 0.02 0.05 -0.04 2.02 2.24 2zmdA1 GLN 596 HG2 0.10 0.04 0.01 -0.04 2.40 2.50 2zmdA1 GLN 596 HG3 0.05 0.08 -0.06 -0.04 2.39 2.42 2zmdA1 GLN 596 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 2zmdA1 GLN 596 HE22 0.02 0.08 -0.06 -0.04 7.69 7.68 2zmdA1 TYR 597 H -0.36 0.05 -0.02 -0.55 8.29 7.40 2zmdA1 TYR 597 HA -0.07 0.16 0.91 -0.75 4.56 4.80 2zmdA1 TYR 597 HB2 -0.01 0.13 0.13 -0.04 3.06 3.27 2zmdA1 TYR 597 HB3 0.13 0.02 -0.19 -0.04 2.98 2.89 2zmdA1 TYR 597 HD2 -0.03 0.02 -0.30 -0.04 7.15 6.80 2zmdA1 TYR 597 HE2 0.21 0.02 -0.10 -0.04 6.85 6.94 2zmdA1 ILE 598 H -0.04 0.52 0.36 -0.55 8.25 8.55 2zmdA1 ILE 598 HA 0.08 0.20 0.86 -0.75 4.18 4.57 2zmdA1 ILE 598 HB -0.08 -0.09 0.05 -0.04 1.89 1.72 2zmdA1 ILE 598 HG12 -0.01 0.10 -0.04 -0.04 1.49 1.50 2zmdA1 ILE 598 HG13 -0.02 -0.11 -0.39 -0.04 1.21 0.65 2zmdA1 ILE 598 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2zmdA1 ILE 598 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.70 2zmdA1 TYR 599 H 0.28 0.84 0.39 -0.55 8.29 9.25 2zmdA1 TYR 599 HA 0.16 0.34 0.94 -0.75 4.56 5.25 2zmdA1 TYR 599 HB2 0.19 -0.07 0.15 -0.04 3.06 3.29 2zmdA1 TYR 599 HB3 0.08 -0.02 -0.08 -0.04 2.98 2.93 2zmdA1 TYR 599 HD2 0.19 0.01 -0.09 -0.04 7.15 7.21 2zmdA1 TYR 599 HE2 -0.33 0.01 -0.07 -0.04 6.85 6.42 2zmdA1 MET 600 H 0.19 0.41 0.16 -0.55 8.47 8.68 2zmdA1 MET 600 HA 0.17 0.19 1.12 -0.75 4.52 5.25 2zmdA1 MET 600 HB2 0.02 -0.07 0.14 -0.04 2.15 2.20 2zmdA1 MET 600 HB3 0.03 0.08 -0.03 -0.04 2.03 2.07 2zmdA1 MET 600 HG2 -0.02 0.06 -0.08 -0.04 2.63 2.55 2zmdA1 MET 600 HG3 0.02 -0.09 -0.47 -0.04 2.56 1.98 2zmdA1 MET 600 HE3 -0.13 -0.02 -0.17 -0.04 2.10 1.75 2zmdA1 VAL 601 H 0.07 0.47 0.24 -0.55 8.24 8.47 2zmdA1 VAL 601 HA -0.09 0.15 0.73 -0.75 4.13 4.17 2zmdA1 VAL 601 HB -0.04 -0.03 0.17 -0.04 2.12 2.18 2zmdA1 VAL 601 HG13 -0.43 -0.01 -0.17 -0.04 0.97 0.33 2zmdA1 VAL 601 HG23 -0.42 -0.01 -0.11 -0.04 0.95 0.37 2zmdA1 MET 602 H 0.12 0.82 0.49 -0.55 8.47 9.35 2zmdA1 MET 602 HA 0.32 0.09 1.07 -0.75 4.52 5.25 2zmdA1 MET 602 HB2 0.08 -0.07 0.01 -0.04 2.15 2.14 2zmdA1 MET 602 HB3 0.09 0.13 0.09 -0.04 2.03 2.30 2zmdA1 MET 602 HG2 0.05 0.05 -0.12 -0.04 2.63 2.58 2zmdA1 MET 602 HG3 0.06 -0.02 -0.56 -0.04 2.56 2.00 2zmdA1 MET 602 HE3 -0.04 0.04 -0.10 -0.04 2.10 1.95 2zmdA1 GLU 603 H 0.30 0.58 0.23 -0.55 8.60 9.16 2zmdA1 GLU 603 HA 0.23 0.02 0.59 -0.75 4.29 4.38 2zmdA1 GLU 603 HB2 0.21 -0.01 0.21 -0.04 2.09 2.46 2zmdA1 GLU 603 HB3 0.09 -0.02 0.13 -0.04 1.99 2.15 2zmdA1 GLU 603 HG2 0.05 0.06 -0.23 -0.04 2.34 2.18 2zmdA1 GLU 603 HG3 0.10 0.01 0.06 -0.04 2.34 2.47 2zmdA1 CYS 604 H -0.00 0.19 0.20 -0.55 8.50 8.35 2zmdA1 CYS 604 HA 0.04 0.10 0.66 -0.75 4.58 4.62 2zmdA1 CYS 604 HB2 0.01 -0.07 -0.29 -0.04 2.97 2.57 2zmdA1 CYS 604 HB3 -0.02 0.01 -0.08 -0.04 2.97 2.84 2zmdA1 GLY 605 H 0.02 0.15 0.07 -0.55 8.43 8.12 2zmdA1 GLY 605 HA2 0.00 0.13 0.79 -0.51 4.01 4.43 2zmdA1 GLY 605 HA3 -0.00 -0.00 0.07 -0.51 4.01 3.57 2zmdA1 ASN 606 H -0.01 0.58 0.35 -0.55 8.53 8.91 2zmdA1 ASN 606 HA 0.02 0.09 0.45 -0.75 4.76 4.57 2zmdA1 ASN 606 HB2 -0.00 -0.03 0.20 -0.04 2.88 3.00 2zmdA1 ASN 606 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 2zmdA1 ASN 606 HD21 0.01 -0.10 0.06 -0.04 7.03 6.96 2zmdA1 ASN 606 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2zmdA1 ILE 607 H -0.01 0.27 0.22 -0.55 8.25 8.19 2zmdA1 ILE 607 HA 0.05 0.15 0.61 -0.75 4.18 4.24 2zmdA1 ILE 607 HB 0.12 0.09 -0.23 -0.04 1.89 1.83 2zmdA1 ILE 607 HG12 0.14 0.07 0.06 -0.04 1.49 1.72 2zmdA1 ILE 607 HG13 0.10 0.04 0.11 -0.04 1.21 1.42 2zmdA1 ILE 607 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 2zmdA1 ILE 607 HD13 0.22 -0.00 -0.17 -0.04 0.88 0.89 2zmdA1 ASP 608 H 0.05 0.15 0.14 -0.55 8.40 8.20 2zmdA1 ASP 608 HA 0.01 0.20 0.92 -0.75 4.63 5.01 2zmdA1 ASP 608 HB2 0.02 0.24 0.22 -0.04 2.71 3.14 2zmdA1 ASP 608 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 2zmdA1 LEU 609 H 0.05 0.79 0.29 -0.55 8.37 8.96 2zmdA1 LEU 609 HA 0.11 0.04 0.23 -0.75 4.35 3.98 2zmdA1 LEU 609 HB2 -0.03 -0.00 0.02 -0.04 1.64 1.59 2zmdA1 LEU 609 HB3 0.10 0.22 0.16 -0.04 1.64 2.09 2zmdA1 LEU 609 HG 0.18 -0.03 -0.16 -0.04 1.64 1.60 2zmdA1 LEU 609 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 2zmdA1 LEU 609 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 2zmdA1 ASN 610 H 0.09 0.16 -0.37 -0.55 8.53 7.86 2zmdA1 ASN 610 HA 0.12 0.11 0.29 -0.75 4.76 4.53 2zmdA1 ASN 610 HB2 0.03 -0.16 -0.07 -0.04 2.88 2.63 2zmdA1 ASN 610 HB3 0.05 0.04 -0.03 -0.04 2.79 2.80 2zmdA1 ASN 610 HD21 0.02 0.05 -0.04 -0.04 7.03 7.01 2zmdA1 ASN 610 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 2zmdA1 SER 611 H 0.11 0.07 -0.27 -0.55 8.46 7.83 2zmdA1 SER 611 HA 0.09 0.11 0.45 -0.75 4.49 4.38 2zmdA1 SER 611 HB2 0.12 0.03 0.08 -0.04 3.95 4.14 2zmdA1 SER 611 HB3 0.09 0.06 0.01 -0.04 3.93 4.06 2zmdA1 TRP 612 H 0.32 0.34 -0.26 -0.55 7.97 7.82 2zmdA1 TRP 612 HA 0.06 0.04 0.38 -0.75 4.62 4.35 2zmdA1 TRP 612 HB2 0.05 0.01 -0.02 -0.04 3.23 3.22 2zmdA1 TRP 612 HB3 0.07 0.07 0.08 -0.04 3.23 3.41 2zmdA1 TRP 612 HD1 0.07 0.00 -0.05 -0.04 7.22 7.20 2zmdA1 TRP 612 HE1 0.10 -0.00 -0.05 -0.04 10.20 10.20 2zmdA1 TRP 612 HE3 0.16 0.05 -0.14 -0.04 7.59 7.62 2zmdA1 TRP 612 HZ2 0.10 -0.02 -0.05 -0.04 7.44 7.44 2zmdA1 TRP 612 HZ3 0.23 0.02 -0.10 -0.04 7.13 7.24 2zmdA1 TRP 612 HH2 0.06 -0.08 -0.06 -0.04 7.19 7.07 2zmdA1 LEU 613 H 0.40 0.64 -0.02 -0.55 8.37 8.84 2zmdA1 LEU 613 HA -0.05 -0.00 0.33 -0.75 4.35 3.87 2zmdA1 LEU 613 HB2 0.29 -0.01 0.11 -0.04 1.64 1.99 2zmdA1 LEU 613 HB3 0.46 0.07 -0.09 -0.04 1.64 2.04 2zmdA1 LEU 613 HG 0.50 0.04 0.02 -0.04 1.64 2.15 2zmdA1 LEU 613 HD13 0.41 -0.03 -0.11 -0.04 0.93 1.16 2zmdA1 LEU 613 HD23 0.36 -0.00 -0.07 -0.04 0.89 1.14 2zmdA1 LYS 614 H 0.13 0.44 -0.19 -0.55 8.42 8.24 2zmdA1 LYS 614 HA 0.10 0.02 0.32 -0.75 4.32 4.01 2zmdA1 LYS 614 HB2 0.07 0.04 0.17 -0.04 1.87 2.11 2zmdA1 LYS 614 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.74 2zmdA1 LYS 614 HG2 0.09 -0.01 0.04 -0.04 1.46 1.54 2zmdA1 LYS 614 HG3 0.10 0.03 0.07 -0.04 1.46 1.62 2zmdA1 LYS 614 HD2 0.05 -0.10 -0.04 -0.04 1.69 1.56 2zmdA1 LYS 614 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.58 2zmdA1 LYS 614 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 2zmdA1 LYS 614 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2zmdA1 LYS 615 H -0.02 0.34 -0.30 -0.55 8.42 7.88 2zmdA1 LYS 615 HA -0.04 0.02 0.46 -0.75 4.32 4.01 2zmdA1 LYS 615 HB2 -0.07 0.05 0.14 -0.04 1.87 1.94 2zmdA1 LYS 615 HB3 -0.06 -0.10 0.01 -0.04 1.79 1.59 2zmdA1 LYS 615 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 2zmdA1 LYS 615 HG3 0.03 0.13 0.06 -0.04 1.46 1.63 2zmdA1 LYS 615 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2zmdA1 LYS 615 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2zmdA1 LYS 615 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2zmdA1 LYS 615 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2zmdA1 LYS 616 H -0.35 0.60 -0.03 -0.55 8.42 8.08 2zmdA1 LYS 616 HA -0.29 -0.08 0.40 -0.75 4.32 3.60 2zmdA1 LYS 616 HB2 -1.18 -0.05 0.01 -0.04 1.87 0.61 2zmdA1 LYS 616 HB3 -0.73 0.05 -0.03 -0.04 1.79 1.05 2zmdA1 LYS 616 HG2 -0.34 -0.06 -0.39 -0.04 1.46 0.64 2zmdA1 LYS 616 HG3 -0.29 -0.12 0.04 -0.04 1.46 1.05 2zmdA1 LYS 616 HD2 -0.75 -0.01 -0.06 -0.04 1.69 0.83 2zmdA1 LYS 616 HD3 -0.62 -0.07 -0.16 -0.04 1.68 0.78 2zmdA1 LYS 616 HE2 -0.09 0.21 0.00 -0.04 2.99 3.07 2zmdA1 LYS 616 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 2zmdA1 LYS 617 H -0.15 -0.00 0.18 -0.55 8.42 7.89 2zmdA1 LYS 617 HA -0.09 0.16 0.47 -0.75 4.32 4.11 2zmdA1 LYS 617 HB2 -0.07 -0.09 0.17 -0.04 1.87 1.83 2zmdA1 LYS 617 HB3 -0.06 -0.00 0.04 -0.04 1.79 1.74 2zmdA1 LYS 617 HG2 -0.05 0.05 0.06 -0.04 1.46 1.48 2zmdA1 LYS 617 HG3 -0.07 0.02 0.13 -0.04 1.46 1.49 2zmdA1 LYS 617 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.63 2zmdA1 LYS 617 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2zmdA1 LYS 617 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 2zmdA1 LYS 617 HE3 -0.04 0.01 0.04 -0.04 2.99 2.97 2zmdA1 SER 618 H -0.11 0.09 0.05 -0.55 8.46 7.94 2zmdA1 SER 618 HA -0.11 0.17 0.34 -0.75 4.49 4.14 2zmdA1 SER 618 HB2 -0.06 0.11 -0.17 -0.04 3.95 3.79 2zmdA1 SER 618 HB3 -0.05 -0.10 -0.05 -0.04 3.93 3.69 2zmdA1 ILE 619 H -0.05 0.28 0.10 -0.55 8.25 8.03 2zmdA1 ILE 619 HA 0.04 0.00 0.31 -0.75 4.18 3.78 2zmdA1 ILE 619 HB 0.06 0.15 0.06 -0.04 1.89 2.12 2zmdA1 ILE 619 HG12 0.08 -0.05 -0.08 -0.04 1.49 1.40 2zmdA1 ILE 619 HG13 -0.03 0.04 -0.02 -0.04 1.21 1.16 2zmdA1 ILE 619 HG23 0.25 0.01 -0.09 -0.04 0.93 1.06 2zmdA1 ILE 619 HD13 0.29 0.02 -0.01 -0.04 0.88 1.15 2zmdA1 ASP 620 H 0.14 0.08 0.18 -0.55 8.40 8.26 2zmdA1 ASP 620 HA 0.07 0.21 0.62 -0.75 4.63 4.77 2zmdA1 ASP 620 HB2 0.12 0.13 0.17 -0.04 2.71 3.08 2zmdA1 ASP 620 HB3 0.19 -0.05 0.22 -0.04 2.70 3.02 2zmdA1 PRO 621 HA 0.03 0.12 0.35 -0.51 4.44 4.43 2zmdA1 PRO 621 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 2zmdA1 PRO 621 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2zmdA1 PRO 621 HG2 0.08 -0.03 0.12 -0.04 2.03 2.16 2zmdA1 PRO 621 HG3 0.03 0.09 0.12 -0.04 2.03 2.23 2zmdA1 PRO 621 HD2 0.06 0.06 0.29 -0.04 3.68 4.04 2zmdA1 PRO 621 HD3 0.03 0.29 0.26 -0.04 3.65 4.19 2zmdA1 TRP 622 H 0.26 0.11 -0.23 -0.55 7.97 7.55 2zmdA1 TRP 622 HA -0.05 0.12 0.54 -0.75 4.62 4.48 2zmdA1 TRP 622 HB2 -0.03 0.03 0.08 -0.04 3.23 3.26 2zmdA1 TRP 622 HB3 -0.03 -0.04 0.07 -0.04 3.23 3.18 2zmdA1 TRP 622 HD1 -0.04 0.00 0.01 -0.04 7.22 7.15 2zmdA1 TRP 622 HE1 -0.03 0.04 -0.02 -0.04 10.20 10.15 2zmdA1 TRP 622 HE3 -0.06 -0.10 -0.11 -0.04 7.59 7.28 2zmdA1 TRP 622 HZ2 -0.03 0.04 -0.01 -0.04 7.44 7.40 2zmdA1 TRP 622 HZ3 -0.06 -0.01 -0.02 -0.04 7.13 7.00 2zmdA1 TRP 622 HH2 -0.03 0.05 -0.01 -0.04 7.19 7.17 2zmdA1 GLU 623 H 0.23 0.09 -0.15 -0.55 8.60 8.22 2zmdA1 GLU 623 HA -0.70 0.07 0.39 -0.75 4.29 3.30 2zmdA1 GLU 623 HB2 0.19 -0.06 0.15 -0.04 2.09 2.33 2zmdA1 GLU 623 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 2zmdA1 GLU 623 HG2 -0.64 0.01 -0.12 -0.04 2.34 1.56 2zmdA1 GLU 623 HG3 -0.53 0.02 0.04 -0.04 2.34 1.82 2zmdA1 ARG 624 H -0.07 0.51 -0.23 -0.55 8.46 8.12 2zmdA1 ARG 624 HA -0.01 0.01 0.36 -0.75 4.34 3.96 2zmdA1 ARG 624 HB2 0.03 0.05 -0.05 -0.04 1.90 1.90 2zmdA1 ARG 624 HB3 0.01 0.10 0.06 -0.04 1.80 1.92 2zmdA1 ARG 624 HG2 0.07 -0.02 -0.32 -0.04 1.67 1.35 2zmdA1 ARG 624 HG3 0.05 -0.05 -0.10 -0.04 1.67 1.53 2zmdA1 ARG 624 HD2 -0.13 -0.02 -0.21 -0.04 3.22 2.82 2zmdA1 ARG 624 HD3 -0.04 0.21 -0.27 -0.04 3.22 3.08 2zmdA1 LYS 625 H -0.11 0.43 -0.09 -0.55 8.42 8.10 2zmdA1 LYS 625 HA -0.02 0.01 0.40 -0.75 4.32 3.95 2zmdA1 LYS 625 HB2 -0.30 -0.01 0.15 -0.04 1.87 1.66 2zmdA1 LYS 625 HB3 -0.29 0.08 0.16 -0.04 1.79 1.69 2zmdA1 LYS 625 HG2 -0.31 -0.02 -0.17 -0.04 1.46 0.92 2zmdA1 LYS 625 HG3 -0.86 0.01 0.03 -0.04 1.46 0.60 2zmdA1 LYS 625 HD2 -0.20 -0.09 0.02 -0.04 1.69 1.38 2zmdA1 LYS 625 HD3 -0.26 0.17 0.05 -0.04 1.68 1.59 2zmdA1 LYS 625 HE2 -0.75 0.00 0.10 -0.04 2.99 2.30 2zmdA1 LYS 625 HE3 -0.18 -0.07 0.05 -0.04 2.99 2.75 2zmdA1 SER 626 H -0.48 0.41 -0.34 -0.55 8.46 7.50 2zmdA1 SER 626 HA -0.29 0.07 0.50 -0.75 4.49 4.01 2zmdA1 SER 626 HB2 -1.15 0.04 0.11 -0.04 3.95 2.90 2zmdA1 SER 626 HB3 -0.83 0.10 0.17 -0.04 3.93 3.32 2zmdA1 TYR 627 H -0.21 0.60 -0.01 -0.55 8.29 8.12 2zmdA1 TYR 627 HA -0.16 -0.05 0.53 -0.75 4.56 4.13 2zmdA1 TYR 627 HB2 -0.04 0.16 0.16 -0.04 3.06 3.31 2zmdA1 TYR 627 HB3 -0.10 -0.08 -0.03 -0.04 2.98 2.72 2zmdA1 TYR 627 HD2 -0.14 -0.01 -0.07 -0.04 7.15 6.90 2zmdA1 TYR 627 HE2 -0.82 0.01 -0.20 -0.04 6.85 5.79 2zmdA1 TRP 628 H 0.25 0.59 -0.23 -0.55 7.97 8.03 2zmdA1 TRP 628 HA -0.05 -0.03 0.35 -0.75 4.62 4.13 2zmdA1 TRP 628 HB2 0.08 0.02 0.04 -0.04 3.23 3.33 2zmdA1 TRP 628 HB3 0.01 0.20 0.12 -0.04 3.23 3.53 2zmdA1 TRP 628 HD1 0.13 0.06 -0.16 -0.04 7.22 7.22 2zmdA1 TRP 628 HE1 0.08 0.02 -0.09 -0.04 10.20 10.17 2zmdA1 TRP 628 HE3 -0.02 -0.02 -0.05 -0.04 7.59 7.46 2zmdA1 TRP 628 HZ2 -0.03 0.02 -0.09 -0.04 7.44 7.30 2zmdA1 TRP 628 HZ3 -0.00 0.11 -0.12 -0.04 7.13 7.08 2zmdA1 TRP 628 HH2 -0.00 0.02 -0.24 -0.04 7.19 6.94 2zmdA1 LYS 629 H 0.02 0.46 -0.21 -0.55 8.42 8.13 2zmdA1 LYS 629 HA -0.23 0.02 0.46 -0.75 4.32 3.82 2zmdA1 LYS 629 HB2 -0.09 0.13 0.18 -0.04 1.87 2.06 2zmdA1 LYS 629 HB3 -0.09 -0.04 0.04 -0.04 1.79 1.66 2zmdA1 LYS 629 HG2 -0.04 -0.03 0.09 -0.04 1.46 1.44 2zmdA1 LYS 629 HG3 -0.03 0.19 0.14 -0.04 1.46 1.72 2zmdA1 LYS 629 HD2 -0.10 -0.06 0.06 -0.04 1.69 1.55 2zmdA1 LYS 629 HD3 -0.06 0.01 0.06 -0.04 1.68 1.65 2zmdA1 LYS 629 HE2 -0.09 0.06 0.10 -0.04 2.99 3.02 2zmdA1 LYS 629 HE3 -0.16 -0.05 -0.09 -0.04 2.99 2.64 2zmdA1 ASN 630 H -0.08 0.41 -0.14 -0.55 8.53 8.17 2zmdA1 ASN 630 HA -0.07 0.02 0.49 -0.75 4.76 4.44 2zmdA1 ASN 630 HB2 -0.10 0.08 0.25 -0.04 2.88 3.07 2zmdA1 ASN 630 HB3 -0.06 0.23 0.14 -0.04 2.79 3.06 2zmdA1 ASN 630 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 2zmdA1 ASN 630 HD22 -0.05 -0.06 0.03 -0.04 7.74 7.62 2zmdA1 MET 631 H -0.23 0.61 -0.10 -0.55 8.47 8.20 2zmdA1 MET 631 HA -0.14 -0.03 0.35 -0.75 4.52 3.95 2zmdA1 MET 631 HB2 -0.44 0.16 0.12 -0.04 2.15 1.94 2zmdA1 MET 631 HB3 -0.41 -0.06 -0.05 -0.04 2.03 1.47 2zmdA1 MET 631 HG2 -1.70 -0.08 -0.06 -0.04 2.63 0.75 2zmdA1 MET 631 HG3 -0.50 0.15 -0.00 -0.04 2.56 2.16 2zmdA1 MET 631 HE3 0.20 0.03 -0.34 -0.04 2.10 1.95 2zmdA1 LEU 632 H -0.50 0.58 -0.18 -0.55 8.37 7.72 2zmdA1 LEU 632 HA -0.34 -0.03 0.45 -0.75 4.35 3.67 2zmdA1 LEU 632 HB2 -0.39 0.15 0.17 -0.04 1.64 1.52 2zmdA1 LEU 632 HB3 -0.29 -0.05 -0.04 -0.04 1.64 1.22 2zmdA1 LEU 632 HG -1.48 0.17 0.01 -0.04 1.64 0.30 2zmdA1 LEU 632 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 2zmdA1 LEU 632 HD23 -0.51 -0.03 -0.05 -0.04 0.89 0.26 2zmdA1 GLU 633 H -0.15 0.67 -0.06 -0.55 8.60 8.51 2zmdA1 GLU 633 HA -0.01 -0.00 0.34 -0.75 4.29 3.87 2zmdA1 GLU 633 HB2 -0.06 0.13 0.17 -0.04 2.09 2.29 2zmdA1 GLU 633 HB3 -0.03 0.06 0.15 -0.04 1.99 2.13 2zmdA1 GLU 633 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.26 2zmdA1 GLU 633 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 2zmdA1 ALA 634 H -0.02 0.53 -0.18 -0.55 8.40 8.18 2zmdA1 ALA 634 HA 0.00 0.03 0.38 -0.75 4.34 4.00 2zmdA1 ALA 634 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 2zmdA1 VAL 635 H -0.04 0.58 -0.01 -0.55 8.24 8.22 2zmdA1 VAL 635 HA -0.14 -0.01 0.46 -0.75 4.13 3.68 2zmdA1 VAL 635 HB -0.14 0.18 0.17 -0.04 2.12 2.28 2zmdA1 VAL 635 HG13 -0.36 -0.03 -0.11 -0.04 0.97 0.44 2zmdA1 VAL 635 HG23 0.05 -0.02 0.05 -0.04 0.95 0.99 2zmdA1 HIS 636 H -0.04 0.79 -0.17 -0.55 8.41 8.44 2zmdA1 HIS 636 HA -0.18 -0.07 0.49 -0.75 4.63 4.12 2zmdA1 HIS 636 HB2 -0.10 0.01 0.05 -0.04 3.26 3.18 2zmdA1 HIS 636 HB3 -0.08 0.17 0.10 -0.04 3.20 3.35 2zmdA1 HIS 636 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.91 2zmdA1 HIS 636 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2zmdA1 THR 637 H -0.06 0.41 -0.29 -0.55 8.28 7.79 2zmdA1 THR 637 HA -0.14 0.02 0.34 -0.75 4.39 3.86 2zmdA1 THR 637 HB -0.10 0.09 0.12 -0.04 4.32 4.39 2zmdA1 THR 637 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.95 2zmdA1 ILE 638 H -0.20 0.40 -0.10 -0.55 8.25 7.80 2zmdA1 ILE 638 HA -0.37 0.04 0.34 -0.75 4.18 3.44 2zmdA1 ILE 638 HB -0.45 -0.05 0.01 -0.04 1.89 1.35 2zmdA1 ILE 638 HG12 -0.18 0.07 0.18 -0.04 1.49 1.52 2zmdA1 ILE 638 HG13 0.00 0.20 -0.04 -0.04 1.21 1.34 2zmdA1 ILE 638 HG23 -0.70 0.03 -0.02 -0.04 0.93 0.20 2zmdA1 ILE 638 HD13 -0.00 -0.05 -0.06 -0.04 0.88 0.72 2zmdA1 HIS 639 H -0.06 0.42 -0.22 -0.55 8.41 8.01 2zmdA1 HIS 639 HA -0.07 0.11 0.45 -0.75 4.63 4.36 2zmdA1 HIS 639 HB2 -0.06 0.19 0.22 -0.04 3.26 3.57 2zmdA1 HIS 639 HB3 -0.03 -0.10 0.04 -0.04 3.20 3.07 2zmdA1 HIS 639 HD2 -0.04 0.30 0.15 -0.04 6.97 7.33 2zmdA1 HIS 639 HE1 0.05 0.06 0.08 -0.04 7.75 7.91 2zmdA1 GLN 640 H -0.07 0.52 -0.22 -0.55 8.47 8.15 2zmdA1 GLN 640 HA -0.07 -0.03 0.38 -0.75 4.36 3.88 2zmdA1 GLN 640 HB2 -0.08 0.19 0.15 -0.04 2.15 2.37 2zmdA1 GLN 640 HB3 -0.13 -0.07 0.16 -0.04 2.02 1.94 2zmdA1 GLN 640 HG2 -0.15 -0.09 0.05 -0.04 2.40 2.17 2zmdA1 GLN 640 HG3 -0.52 0.17 0.08 -0.04 2.39 2.07 2zmdA1 GLN 640 HE21 0.07 -0.02 0.00 -0.04 6.97 6.98 2zmdA1 GLN 640 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.61 2zmdA1 HIS 641 H 0.05 0.36 -0.80 -0.55 8.41 7.47 2zmdA1 HIS 641 HA -0.06 0.13 0.71 -0.75 4.63 4.66 2zmdA1 HIS 641 HB2 -0.19 0.05 0.08 -0.04 3.26 3.16 2zmdA1 HIS 641 HB3 0.01 -0.07 0.19 -0.04 3.20 3.28 2zmdA1 HIS 641 HD2 -0.05 -0.06 0.01 -0.04 6.97 6.82 2zmdA1 HIS 641 HE1 -0.39 -0.03 -0.06 -0.04 7.75 7.22 2zmdA1 GLY 642 H -0.04 0.56 0.04 -0.55 8.43 8.45 2zmdA1 GLY 642 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.76 2zmdA1 GLY 642 HA3 -0.04 0.02 0.40 -0.51 4.01 3.88 2zmdA1 ILE 643 H -0.11 0.51 -0.15 -0.55 8.25 7.96 2zmdA1 ILE 643 HA -0.15 0.15 0.74 -0.75 4.18 4.16 2zmdA1 ILE 643 HB -0.29 0.01 0.01 -0.04 1.89 1.59 2zmdA1 ILE 643 HG12 -0.53 0.01 -0.11 -0.04 1.49 0.82 2zmdA1 ILE 643 HG13 -0.49 0.15 -0.19 -0.04 1.21 0.64 2zmdA1 ILE 643 HG23 -0.19 -0.05 -0.29 -0.04 0.93 0.36 2zmdA1 ILE 643 HD13 -0.99 -0.04 -0.04 -0.04 0.88 -0.23 2zmdA1 VAL 644 H -0.06 0.29 0.09 -0.55 8.24 8.00 2zmdA1 VAL 644 HA 0.07 0.05 0.76 -0.75 4.13 4.26 2zmdA1 VAL 644 HB -0.03 0.15 0.01 -0.04 2.12 2.21 2zmdA1 VAL 644 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.63 2zmdA1 VAL 644 HG23 -0.15 -0.04 -0.23 -0.04 0.95 0.49 2zmdA1 HIS 645 H 0.21 0.07 0.02 -0.55 8.41 8.16 2zmdA1 HIS 645 HA 0.02 0.34 0.37 -0.75 4.63 4.60 2zmdA1 HIS 645 HB2 0.03 0.06 0.03 -0.04 3.26 3.34 2zmdA1 HIS 645 HB3 0.05 -0.16 0.06 -0.04 3.20 3.11 2zmdA1 HIS 645 HD2 0.01 0.16 -0.05 -0.04 6.97 7.05 2zmdA1 HIS 645 HE1 -0.04 0.17 -0.20 -0.04 7.75 7.64 2zmdA1 SER 646 H 0.20 -0.01 -0.06 -0.55 8.46 8.04 2zmdA1 SER 646 HA 0.12 -0.04 0.16 -0.75 4.49 3.97 2zmdA1 SER 646 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 2zmdA1 SER 646 HB3 0.04 0.01 -0.50 -0.04 3.93 3.43 2zmdA1 ASP 647 H 0.46 -0.04 -0.52 -0.55 8.40 7.76 2zmdA1 ASP 647 HA 0.11 0.18 0.44 -0.75 4.63 4.61 2zmdA1 ASP 647 HB2 0.09 0.18 -0.26 -0.04 2.71 2.68 2zmdA1 ASP 647 HB3 0.20 -0.05 -0.03 -0.04 2.70 2.77 2zmdA1 LEU 648 H 0.05 0.16 -0.05 -0.55 8.37 7.98 2zmdA1 LEU 648 HA -0.40 0.05 0.46 -0.75 4.35 3.71 2zmdA1 LEU 648 HB2 0.04 0.02 0.09 -0.04 1.64 1.74 2zmdA1 LEU 648 HB3 0.02 0.05 -0.13 -0.04 1.64 1.53 2zmdA1 LEU 648 HG -0.39 -0.15 -0.06 -0.04 1.64 0.99 2zmdA1 LEU 648 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 2zmdA1 LEU 648 HD23 -0.38 0.02 -0.04 -0.04 0.89 0.45 2zmdA1 LYS 649 H -0.19 0.19 0.23 -0.55 8.42 8.10 2zmdA1 LYS 649 HA -0.73 0.28 0.71 -0.75 4.32 3.83 2zmdA1 LYS 649 HB2 -0.17 -0.17 -0.02 -0.04 1.87 1.47 2zmdA1 LYS 649 HB3 -0.41 0.00 0.08 -0.04 1.79 1.42 2zmdA1 LYS 649 HG2 -0.21 0.07 -0.18 -0.04 1.46 1.10 2zmdA1 LYS 649 HG3 -0.13 0.09 -0.53 -0.04 1.46 0.85 2zmdA1 LYS 649 HD2 -0.06 -0.09 -0.09 -0.04 1.69 1.40 2zmdA1 LYS 649 HD3 -0.02 0.10 -0.13 -0.04 1.68 1.59 2zmdA1 LYS 649 HE2 -0.07 -0.19 -0.07 -0.04 2.99 2.63 2zmdA1 LYS 649 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 2zmdA1 PRO 650 HA 0.15 0.12 0.41 -0.51 4.44 4.61 2zmdA1 PRO 650 HB2 0.02 -0.06 -0.02 -0.04 2.28 2.18 2zmdA1 PRO 650 HB3 0.10 0.08 -0.09 -0.04 2.02 2.07 2zmdA1 PRO 650 HG2 -0.04 0.10 0.02 -0.04 2.03 2.08 2zmdA1 PRO 650 HG3 0.07 0.12 0.03 -0.04 2.03 2.21 2zmdA1 PRO 650 HD2 -0.47 0.08 0.17 -0.04 3.68 3.42 2zmdA1 PRO 650 HD3 -0.62 0.24 0.11 -0.04 3.65 3.35 2zmdA1 ALA 651 H -0.06 0.16 -0.27 -0.55 8.40 7.68 2zmdA1 ALA 651 HA 0.01 -0.09 0.44 -0.75 4.34 3.94 2zmdA1 ALA 651 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2zmdA1 ASN 652 H -0.08 0.57 -0.35 -0.55 8.53 8.13 2zmdA1 ASN 652 HA -0.15 0.07 0.55 -0.75 4.76 4.47 2zmdA1 ASN 652 HB2 -0.38 0.13 0.13 -0.04 2.88 2.71 2zmdA1 ASN 652 HB3 -0.41 -0.05 0.20 -0.04 2.79 2.50 2zmdA1 ASN 652 HD21 0.07 0.08 -0.03 -0.04 7.03 7.11 2zmdA1 ASN 652 HD22 0.01 -0.09 0.02 -0.04 7.74 7.64 2zmdA1 PHE 653 H 0.06 0.45 -0.29 -0.55 8.34 8.01 2zmdA1 PHE 653 HA -0.07 0.30 1.05 -0.75 4.62 5.15 2zmdA1 PHE 653 HB2 -0.09 0.01 0.11 -0.04 3.15 3.14 2zmdA1 PHE 653 HB3 -0.14 -0.04 -0.07 -0.04 3.06 2.77 2zmdA1 PHE 653 HD2 -0.09 -0.00 -0.25 -0.04 7.28 6.90 2zmdA1 PHE 653 HE2 -0.09 0.01 -0.13 -0.04 7.38 7.13 2zmdA1 PHE 653 HZ -0.10 0.03 -0.05 -0.04 7.32 7.16 2zmdA1 LEU 654 H 0.05 0.69 0.34 -0.55 8.37 8.90 2zmdA1 LEU 654 HA -0.02 0.08 0.93 -0.75 4.35 4.58 2zmdA1 LEU 654 HB2 -0.03 -0.00 -0.11 -0.04 1.64 1.46 2zmdA1 LEU 654 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 2zmdA1 LEU 654 HG -0.02 0.01 -0.32 -0.04 1.64 1.27 2zmdA1 LEU 654 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2zmdA1 LEU 654 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.63 2zmdA1 ILE 655 H -0.09 0.68 0.29 -0.55 8.25 8.58 2zmdA1 ILE 655 HA -0.20 0.19 0.57 -0.75 4.18 3.99 2zmdA1 ILE 655 HB -0.15 -0.03 0.24 -0.04 1.89 1.92 2zmdA1 ILE 655 HG12 -0.64 0.00 -0.16 -0.04 1.49 0.66 2zmdA1 ILE 655 HG13 -0.31 -0.00 -0.13 -0.04 1.21 0.73 2zmdA1 ILE 655 HG23 -0.18 -0.04 -0.14 -0.04 0.93 0.53 2zmdA1 ILE 655 HD13 -0.80 0.00 -0.11 -0.04 0.88 -0.06 2zmdA1 VAL 656 H -0.06 0.93 0.26 -0.55 8.24 8.81 2zmdA1 VAL 656 HA -0.02 -0.01 0.95 -0.75 4.13 4.30 2zmdA1 VAL 656 HB -0.01 0.12 0.08 -0.04 2.12 2.26 2zmdA1 VAL 656 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2zmdA1 VAL 656 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 2zmdA1 ASP 657 H -0.00 0.12 0.10 -0.55 8.40 8.07 2zmdA1 ASP 657 HA 0.02 0.01 0.31 -0.75 4.63 4.21 2zmdA1 ASP 657 HB2 0.01 0.22 0.08 -0.04 2.71 2.99 2zmdA1 ASP 657 HB3 0.02 0.00 0.16 -0.04 2.70 2.85 2zmdA1 GLY 658 H -0.00 -0.02 -0.19 -0.55 8.43 7.67 2zmdA1 GLY 658 HA2 0.02 -0.06 0.20 -0.51 4.01 3.66 2zmdA1 GLY 658 HA3 0.06 0.07 0.37 -0.51 4.01 4.00 2zmdA1 MET 659 H -0.05 -0.04 -0.25 -0.55 8.47 7.58 2zmdA1 MET 659 HA 0.02 0.04 0.66 -0.75 4.52 4.49 2zmdA1 MET 659 HB2 0.01 0.16 -0.42 -0.04 2.15 1.86 2zmdA1 MET 659 HB3 -0.01 0.26 -0.06 -0.04 2.03 2.18 2zmdA1 MET 659 HG2 -0.01 0.07 -0.19 -0.04 2.63 2.46 2zmdA1 MET 659 HG3 -0.01 -0.07 0.04 -0.04 2.56 2.48 2zmdA1 MET 659 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2zmdA1 LEU 660 H -0.12 0.13 0.13 -0.55 8.37 7.96 2zmdA1 LEU 660 HA -0.19 0.12 0.49 -0.75 4.35 4.02 2zmdA1 LEU 660 HB2 -0.21 0.01 0.12 -0.04 1.64 1.53 2zmdA1 LEU 660 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.35 2zmdA1 LEU 660 HG -0.93 -0.03 0.02 -0.04 1.64 0.66 2zmdA1 LEU 660 HD13 -0.48 0.04 -0.06 -0.04 0.93 0.38 2zmdA1 LEU 660 HD23 -0.70 -0.03 -0.22 -0.04 0.89 -0.10 2zmdA1 LYS 661 H 0.02 0.42 0.37 -0.55 8.42 8.67 2zmdA1 LYS 661 HA 0.06 0.34 0.81 -0.75 4.32 4.78 2zmdA1 LYS 661 HB2 0.00 -0.09 -0.01 -0.04 1.87 1.73 2zmdA1 LYS 661 HB3 0.01 -0.02 -0.30 -0.04 1.79 1.44 2zmdA1 LYS 661 HG2 0.01 0.14 -0.19 -0.04 1.46 1.37 2zmdA1 LYS 661 HG3 -0.01 0.03 -0.25 -0.04 1.46 1.19 2zmdA1 LYS 661 HD2 0.01 -0.16 -0.19 -0.04 1.69 1.31 2zmdA1 LYS 661 HD3 0.01 0.05 -0.48 -0.04 1.68 1.22 2zmdA1 LYS 661 HE2 0.01 0.10 -0.01 -0.04 2.99 3.04 2zmdA1 LYS 661 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.80 2zmdA1 LEU 662 H 0.06 0.65 0.28 -0.55 8.37 8.82 2zmdA1 LEU 662 HA -0.41 0.12 0.72 -0.75 4.35 4.04 2zmdA1 LEU 662 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.65 2zmdA1 LEU 662 HB3 0.06 0.01 0.18 -0.04 1.64 1.85 2zmdA1 LEU 662 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 2zmdA1 LEU 662 HD13 -0.48 0.03 0.10 -0.04 0.93 0.54 2zmdA1 LEU 662 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 2zmdA1 ILE 663 H -0.24 0.46 0.33 -0.55 8.25 8.26 2zmdA1 ILE 663 HA -0.12 0.12 0.52 -0.75 4.18 3.95 2zmdA1 ILE 663 HB -0.10 -0.02 -0.01 -0.04 1.89 1.71 2zmdA1 ILE 663 HG12 -0.16 0.11 0.09 -0.04 1.49 1.50 2zmdA1 ILE 663 HG13 -0.13 -0.04 -0.14 -0.04 1.21 0.86 2zmdA1 ILE 663 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.70 2zmdA1 ILE 663 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.69 2zmdA1 ASP 664 H -0.14 0.18 0.15 -0.55 8.40 8.04 2zmdA1 ASP 664 HA -0.40 0.25 0.81 -0.75 4.63 4.54 2zmdA1 ASP 664 HB2 -0.15 -0.23 0.11 -0.04 2.71 2.39 2zmdA1 ASP 664 HB3 -0.16 0.10 -0.10 -0.04 2.70 2.50 2zmdA1 PHE 665 H -0.23 0.08 0.12 -0.55 8.34 7.75 2zmdA1 PHE 665 HA -0.02 0.25 0.79 -0.75 4.62 4.88 2zmdA1 PHE 665 HB2 -0.13 -0.09 0.02 -0.04 3.15 2.91 2zmdA1 PHE 665 HB3 -0.15 0.09 0.06 -0.04 3.06 3.02 2zmdA1 PHE 665 HD2 -0.06 0.05 -0.24 -0.04 7.28 6.99 2zmdA1 PHE 665 HE2 -0.03 0.00 -0.33 -0.04 7.38 6.98 2zmdA1 PHE 665 HZ -0.06 0.09 -0.15 -0.04 7.32 7.16 2zmdA1 GLY 666 H -0.22 -0.02 -0.10 -0.55 8.43 7.55 2zmdA1 GLY 666 HA2 -0.28 -0.03 0.21 -0.51 4.01 3.41 2zmdA1 GLY 666 HA3 -0.72 0.25 0.28 -0.51 4.01 3.31 2zmdA1 ILE 667 H -0.08 -0.13 -0.34 -0.55 8.25 7.15 2zmdA1 ILE 667 HA -0.04 0.27 0.56 -0.75 4.18 4.22 2zmdA1 ILE 667 HB 0.02 -0.16 0.08 -0.04 1.89 1.78 2zmdA1 ILE 667 HG12 -0.04 0.12 -0.08 -0.04 1.49 1.46 2zmdA1 ILE 667 HG13 0.00 0.00 -0.20 -0.04 1.21 0.98 2zmdA1 ILE 667 HG23 0.04 0.01 -0.11 -0.04 0.93 0.84 2zmdA1 ILE 667 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2zmdA1 ALA 668 H -0.04 -0.07 -0.01 -0.55 8.40 7.73 2zmdA1 ALA 668 HA 0.12 0.12 0.03 -0.75 4.34 3.86 2zmdA1 ALA 668 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.32 2zmdA1 ASN 669 H -0.04 0.03 -0.37 -0.55 8.53 7.60 2zmdA1 ASN 669 HA 0.02 -0.04 0.22 -0.75 4.76 4.20 2zmdA1 ASN 669 HB2 -0.06 -0.10 0.03 -0.04 2.88 2.71 2zmdA1 ASN 669 HB3 -0.03 0.11 0.12 -0.04 2.79 2.95 2zmdA1 ASN 669 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.93 2zmdA1 ASN 669 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.67 2zmdA1 GLN 670 H 0.07 0.47 0.27 -0.55 8.47 8.74 2zmdA1 GLN 670 HA 0.00 0.21 0.53 -0.75 4.36 4.36 2zmdA1 GLN 670 HB2 -0.00 -0.07 0.06 -0.04 2.15 2.09 2zmdA1 GLN 670 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.13 2zmdA1 GLN 670 HG2 0.00 0.06 -0.32 -0.04 2.40 2.10 2zmdA1 GLN 670 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.24 2zmdA1 GLN 670 HE21 -0.02 0.04 -0.09 -0.04 6.97 6.86 2zmdA1 GLN 670 HE22 -0.02 0.09 -0.17 -0.04 7.69 7.55 2zmdA1 MET 671 H 0.05 0.01 -0.07 -0.55 8.47 7.91 2zmdA1 MET 671 HA 0.01 0.16 0.15 -0.75 4.52 4.08 2zmdA1 MET 671 HB2 0.03 0.05 -0.23 -0.04 2.15 1.96 2zmdA1 MET 671 HB3 0.11 -0.03 0.01 -0.04 2.03 2.07 2zmdA1 MET 671 HG2 0.00 0.07 0.13 -0.04 2.63 2.79 2zmdA1 MET 671 HG3 0.00 -0.05 0.05 -0.04 2.56 2.52 2zmdA1 MET 671 HE3 0.00 0.00 0.06 -0.04 2.10 2.12 2zmdA1 ASP 681 HA 0.01 -0.15 0.27 -0.75 4.63 4.00 2zmdA1 ASP 681 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 2zmdA1 ASP 681 HB3 0.00 0.09 0.02 -0.04 2.70 2.77 2zmdA1 SER 682 H 0.01 -0.00 0.05 -0.55 8.46 7.96 2zmdA1 SER 682 HA 0.01 0.12 0.32 -0.75 4.49 4.18 2zmdA1 SER 682 HB2 0.01 -0.04 -0.17 -0.04 3.95 3.71 2zmdA1 SER 682 HB3 0.01 0.02 -0.06 -0.04 3.93 3.85 2zmdA1 GLN 683 H 0.00 0.12 0.08 -0.55 8.47 8.13 2zmdA1 GLN 683 HA 0.01 0.07 0.25 -0.75 4.36 3.93 2zmdA1 GLN 683 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 2zmdA1 GLN 683 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 2zmdA1 GLN 683 HG2 0.01 -0.00 0.17 -0.04 2.40 2.54 2zmdA1 GLN 683 HG3 0.01 -0.00 0.14 -0.04 2.39 2.49 2zmdA1 GLN 683 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2zmdA1 GLN 683 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 2zmdA1 VAL 684 H 0.01 0.34 -0.21 -0.55 8.24 7.82 2zmdA1 VAL 684 HA 0.02 0.06 0.67 -0.75 4.13 4.13 2zmdA1 VAL 684 HB 0.01 -0.00 -0.01 -0.04 2.12 2.07 2zmdA1 VAL 684 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.79 2zmdA1 VAL 684 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 2zmdA1 GLY 685 H 0.02 0.30 0.03 -0.55 8.43 8.24 2zmdA1 GLY 685 HA2 0.02 0.11 0.18 -0.51 4.01 3.81 2zmdA1 GLY 685 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 2zmdA1 ALA 686 H 0.08 0.16 0.12 -0.55 8.40 8.21 2zmdA1 ALA 686 HA 0.23 -0.01 0.32 -0.75 4.34 4.13 2zmdA1 ALA 686 HB3 0.07 0.07 -0.11 -0.04 1.41 1.40 2zmdA1 VAL 687 H 0.06 0.05 -0.28 -0.55 8.24 7.52 2zmdA1 VAL 687 HA 0.05 0.21 0.55 -0.75 4.13 4.18 2zmdA1 VAL 687 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 2zmdA1 VAL 687 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2zmdA1 VAL 687 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2zmdA1 ASN 688 H 0.06 -0.05 -0.22 -0.55 8.53 7.78 2zmdA1 ASN 688 HA 0.00 0.13 0.31 -0.75 4.76 4.45 2zmdA1 ASN 688 HB2 -0.23 -0.07 -0.03 -0.04 2.88 2.51 2zmdA1 ASN 688 HB3 -0.31 0.01 -0.10 -0.04 2.79 2.35 2zmdA1 ASN 688 HD21 0.01 0.10 -0.00 -0.04 7.03 7.10 2zmdA1 ASN 688 HD22 0.03 -0.11 0.02 -0.04 7.74 7.64 2zmdA1 TYR 689 H 0.27 0.15 -0.53 -0.55 8.29 7.64 2zmdA1 TYR 689 HA 0.22 0.13 0.43 -0.75 4.56 4.59 2zmdA1 TYR 689 HB2 0.09 0.09 -0.03 -0.04 3.06 3.18 2zmdA1 TYR 689 HB3 0.15 0.05 0.14 -0.04 2.98 3.28 2zmdA1 TYR 689 HD2 0.06 0.06 -0.01 -0.04 7.15 7.22 2zmdA1 TYR 689 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.62 2zmdA1 MET 690 H 0.15 0.32 -0.56 -0.55 8.47 7.83 2zmdA1 MET 690 HA 0.08 0.08 0.38 -0.75 4.52 4.30 2zmdA1 MET 690 HB2 0.03 -0.08 0.07 -0.04 2.15 2.13 2zmdA1 MET 690 HB3 -0.03 0.08 0.08 -0.04 2.03 2.13 2zmdA1 MET 690 HG2 -0.12 0.03 -0.23 -0.04 2.63 2.26 2zmdA1 MET 690 HG3 -0.06 0.03 -0.00 -0.04 2.56 2.49 2zmdA1 MET 690 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 2zmdA1 PRO 691 HA -1.97 0.22 0.55 -0.51 4.44 2.73 2zmdA1 PRO 691 HB2 -0.44 -0.10 0.05 -0.04 2.28 1.74 2zmdA1 PRO 691 HB3 -0.41 0.09 0.16 -0.04 2.02 1.82 2zmdA1 PRO 691 HG2 -0.15 -0.10 0.09 -0.04 2.03 1.83 2zmdA1 PRO 691 HG3 -0.02 0.01 0.13 -0.04 2.03 2.11 2zmdA1 PRO 691 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 2zmdA1 PRO 691 HD3 0.08 0.26 0.25 -0.04 3.65 4.20 2zmdA1 PRO 692 HA -0.33 0.08 0.23 -0.51 4.44 3.90 2zmdA1 PRO 692 HB2 -0.23 -0.01 -0.01 -0.04 2.28 1.99 2zmdA1 PRO 692 HB3 -0.33 0.28 -0.09 -0.04 2.02 1.83 2zmdA1 PRO 692 HG2 -0.40 0.05 0.17 -0.04 2.03 1.80 2zmdA1 PRO 692 HG3 -0.53 0.11 0.10 -0.04 2.03 1.67 2zmdA1 PRO 692 HD2 -1.48 0.06 0.20 -0.04 3.68 2.42 2zmdA1 PRO 692 HD3 -2.42 0.24 0.18 -0.04 3.65 1.61 2zmdA1 GLU 693 H -0.29 0.20 -0.09 -0.55 8.60 7.87 2zmdA1 GLU 693 HA -0.11 0.04 0.40 -0.75 4.29 3.86 2zmdA1 GLU 693 HB2 -0.07 0.00 0.10 -0.04 2.09 2.09 2zmdA1 GLU 693 HB3 -0.10 0.08 0.14 -0.04 1.99 2.07 2zmdA1 GLU 693 HG2 -0.09 0.08 -0.18 -0.04 2.34 2.10 2zmdA1 GLU 693 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.20 2zmdA1 ALA 694 H -0.17 0.23 -0.39 -0.55 8.40 7.52 2zmdA1 ALA 694 HA -0.07 0.12 0.54 -0.75 4.34 4.18 2zmdA1 ALA 694 HB3 -0.08 0.04 0.04 -0.04 1.41 1.36 2zmdA1 ILE 695 H -0.14 0.30 -0.28 -0.55 8.25 7.58 2zmdA1 ILE 695 HA -0.08 0.08 0.43 -0.75 4.18 3.84 2zmdA1 ILE 695 HB -0.14 0.15 0.11 -0.04 1.89 1.97 2zmdA1 ILE 695 HG12 -0.12 -0.06 -0.09 -0.04 1.49 1.18 2zmdA1 ILE 695 HG13 -0.16 0.09 -0.08 -0.04 1.21 1.02 2zmdA1 ILE 695 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.60 2zmdA1 ILE 695 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.54 2zmdA1 LYS 696 H -0.10 0.47 0.07 -0.55 8.42 8.30 2zmdA1 LYS 696 HA -0.04 0.02 0.42 -0.75 4.32 3.96 2zmdA1 LYS 696 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.83 2zmdA1 LYS 696 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 2zmdA1 LYS 696 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.38 2zmdA1 LYS 696 HG3 -0.08 0.09 0.02 -0.04 1.46 1.44 2zmdA1 LYS 696 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.46 2zmdA1 LYS 696 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.55 2zmdA1 LYS 696 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 2zmdA1 LYS 696 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 2zmdA1 ASP 697 H -0.06 0.33 -0.42 -0.55 8.40 7.70 2zmdA1 ASP 697 HA -0.03 0.02 0.66 -0.75 4.63 4.52 2zmdA1 ASP 697 HB2 -0.04 -0.08 0.13 -0.04 2.71 2.69 2zmdA1 ASP 697 HB3 -0.05 0.18 0.20 -0.04 2.70 2.99 2zmdA1 MET 698 H -0.03 0.40 -0.08 -0.55 8.47 8.22 2zmdA1 MET 698 HA -0.03 0.16 0.43 -0.75 4.52 4.33 2zmdA1 MET 698 HB2 -0.03 0.07 -0.05 -0.04 2.15 2.09 2zmdA1 MET 698 HB3 -0.03 -0.11 0.05 -0.04 2.03 1.90 2zmdA1 MET 698 HG2 -0.05 0.19 -0.51 -0.04 2.63 2.22 2zmdA1 MET 698 HG3 -0.05 -0.11 -0.02 -0.04 2.56 2.34 2zmdA1 MET 698 HE3 -0.05 -0.04 -0.00 -0.04 2.10 1.96 2zmdA1 ILE 711 HA -0.04 -0.16 0.22 -0.75 4.18 3.45 2zmdA1 ILE 711 HB -0.03 -0.05 0.01 -0.04 1.89 1.78 2zmdA1 ILE 711 HG12 -0.02 0.02 0.10 -0.04 1.49 1.54 2zmdA1 ILE 711 HG13 -0.02 0.00 0.04 -0.04 1.21 1.19 2zmdA1 ILE 711 HG23 -0.03 -0.00 0.05 -0.04 0.93 0.91 2zmdA1 ILE 711 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.82 2zmdA1 SER 712 H -0.01 -0.01 0.15 -0.55 8.46 8.04 2zmdA1 SER 712 HA -0.05 0.17 0.34 -0.75 4.49 4.19 2zmdA1 SER 712 HB2 -0.03 0.09 0.14 -0.04 3.95 4.10 2zmdA1 SER 712 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 2zmdA1 PRO 713 HA -0.29 0.05 0.51 -0.51 4.44 4.20 2zmdA1 PRO 713 HB2 -0.10 0.03 0.03 -0.04 2.28 2.20 2zmdA1 PRO 713 HB3 -0.68 0.05 0.13 -0.04 2.02 1.48 2zmdA1 PRO 713 HG2 -0.15 0.08 0.08 -0.04 2.03 2.00 2zmdA1 PRO 713 HG3 -0.37 0.12 0.06 -0.04 2.03 1.80 2zmdA1 PRO 713 HD2 -0.07 0.12 0.20 -0.04 3.68 3.88 2zmdA1 PRO 713 HD3 -0.12 0.19 0.17 -0.04 3.65 3.86 2zmdA1 LYS 714 H 0.01 0.11 -0.32 -0.55 8.42 7.67 2zmdA1 LYS 714 HA 0.13 0.12 0.50 -0.75 4.32 4.32 2zmdA1 LYS 714 HB2 0.06 -0.05 0.02 -0.04 1.87 1.85 2zmdA1 LYS 714 HB3 0.11 0.13 0.08 -0.04 1.79 2.07 2zmdA1 LYS 714 HG2 0.04 -0.17 0.00 -0.04 1.46 1.29 2zmdA1 LYS 714 HG3 0.05 0.02 -0.04 -0.04 1.46 1.45 2zmdA1 LYS 714 HD2 0.10 0.20 -0.08 -0.04 1.69 1.86 2zmdA1 LYS 714 HD3 0.09 -0.13 -0.13 -0.04 1.68 1.47 2zmdA1 LYS 714 HE2 0.05 -0.19 -0.03 -0.04 2.99 2.77 2zmdA1 LYS 714 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 2zmdA1 SER 715 H 0.06 0.38 -0.16 -0.55 8.46 8.20 2zmdA1 SER 715 HA 0.11 0.08 0.51 -0.75 4.49 4.43 2zmdA1 SER 715 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 2zmdA1 SER 715 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 2zmdA1 ASP 716 H 0.15 0.24 -0.19 -0.55 8.40 8.05 2zmdA1 ASP 716 HA 0.19 -0.02 0.50 -0.75 4.63 4.54 2zmdA1 ASP 716 HB2 0.35 0.25 0.17 -0.04 2.71 3.45 2zmdA1 ASP 716 HB3 0.19 0.01 0.03 -0.04 2.70 2.88 2zmdA1 VAL 717 H 0.22 0.26 -0.26 -0.55 8.24 7.91 2zmdA1 VAL 717 HA 0.19 -0.03 0.42 -0.75 4.13 3.95 2zmdA1 VAL 717 HB 0.21 0.20 0.24 -0.04 2.12 2.73 2zmdA1 VAL 717 HG13 0.19 0.09 -0.06 -0.04 0.97 1.15 2zmdA1 VAL 717 HG23 0.17 0.03 0.05 -0.04 0.95 1.16 2zmdA1 TRP 718 H 0.39 0.48 -0.03 -0.55 7.97 8.26 2zmdA1 TRP 718 HA 0.14 0.25 0.41 -0.75 4.62 4.66 2zmdA1 TRP 718 HB2 0.09 0.05 0.16 -0.04 3.23 3.50 2zmdA1 TRP 718 HB3 0.10 0.09 0.21 -0.04 3.23 3.59 2zmdA1 TRP 718 HD1 0.11 0.14 -0.43 -0.04 7.22 7.00 2zmdA1 TRP 718 HE1 0.07 0.10 -0.39 -0.04 10.20 9.94 2zmdA1 TRP 718 HE3 0.10 0.13 -0.07 -0.04 7.59 7.71 2zmdA1 TRP 718 HZ2 0.23 -0.00 -0.01 -0.04 7.44 7.62 2zmdA1 TRP 718 HZ3 0.11 0.02 -0.51 -0.04 7.13 6.71 2zmdA1 TRP 718 HH2 0.21 0.08 0.02 -0.04 7.19 7.45 2zmdA1 SER 719 H 0.40 0.37 -0.20 -0.55 8.46 8.48 2zmdA1 SER 719 HA 0.41 0.11 0.39 -0.75 4.49 4.64 2zmdA1 SER 719 HB2 0.22 -0.06 0.15 -0.04 3.95 4.22 2zmdA1 SER 719 HB3 0.24 0.10 0.12 -0.04 3.93 4.35 2zmdA1 LEU 720 H 0.22 0.62 -0.08 -0.55 8.37 8.59 2zmdA1 LEU 720 HA 0.25 -0.06 0.46 -0.75 4.35 4.24 2zmdA1 LEU 720 HB2 0.23 0.18 0.14 -0.04 1.64 2.16 2zmdA1 LEU 720 HB3 0.30 -0.07 -0.04 -0.04 1.64 1.79 2zmdA1 LEU 720 HG 0.12 0.05 0.04 -0.04 1.64 1.82 2zmdA1 LEU 720 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.67 2zmdA1 LEU 720 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2zmdA1 GLY 721 H 0.19 0.71 -0.23 -0.55 8.43 8.55 2zmdA1 GLY 721 HA2 0.04 -0.07 0.42 -0.51 4.01 3.89 2zmdA1 GLY 721 HA3 -0.03 0.15 0.26 -0.51 4.01 3.89 2zmdA1 CYS 722 H 0.03 0.48 -0.25 -0.55 8.50 8.20 2zmdA1 CYS 722 HA -0.07 0.05 0.65 -0.75 4.58 4.46 2zmdA1 CYS 722 HB2 0.24 0.18 0.13 -0.04 2.97 3.48 2zmdA1 CYS 722 HB3 -0.24 -0.15 -0.02 -0.04 2.97 2.52 2zmdA1 ILE 723 H 0.27 0.46 -0.13 -0.55 8.25 8.30 2zmdA1 ILE 723 HA 0.37 0.00 0.44 -0.75 4.18 4.25 2zmdA1 ILE 723 HB 0.25 0.16 0.09 -0.04 1.89 2.34 2zmdA1 ILE 723 HG12 0.13 -0.12 -0.08 -0.04 1.49 1.38 2zmdA1 ILE 723 HG13 0.28 0.41 0.03 -0.04 1.21 1.88 2zmdA1 ILE 723 HG23 0.14 -0.04 -0.11 -0.04 0.93 0.89 2zmdA1 ILE 723 HD13 0.14 -0.04 -0.31 -0.04 0.88 0.62 2zmdA1 LEU 724 H 0.15 0.56 -0.18 -0.55 8.37 8.36 2zmdA1 LEU 724 HA 0.01 0.01 0.44 -0.75 4.35 4.05 2zmdA1 LEU 724 HB2 -0.44 0.06 0.04 -0.04 1.64 1.25 2zmdA1 LEU 724 HB3 -0.33 0.12 0.07 -0.04 1.64 1.47 2zmdA1 LEU 724 HG -0.47 -0.02 -0.19 -0.04 1.64 0.91 2zmdA1 LEU 724 HD13 -0.42 -0.02 -0.08 -0.04 0.93 0.37 2zmdA1 LEU 724 HD23 -1.46 0.00 -0.10 -0.04 0.89 -0.71 2zmdA1 TYR 725 H 0.10 0.61 -0.11 -0.55 8.29 8.35 2zmdA1 TYR 725 HA -0.05 -0.02 0.43 -0.75 4.56 4.16 2zmdA1 TYR 725 HB2 -0.07 0.24 0.25 -0.04 3.06 3.44 2zmdA1 TYR 725 HB3 -0.02 0.05 0.17 -0.04 2.98 3.14 2zmdA1 TYR 725 HD2 -0.00 0.19 -0.09 -0.04 7.15 7.21 2zmdA1 TYR 725 HE2 -0.54 0.05 -0.09 -0.04 6.85 6.24 2zmdA1 TYR 726 H 0.31 0.38 -0.57 -0.55 8.29 7.86 2zmdA1 TYR 726 HA 0.14 0.14 0.19 -0.75 4.56 4.29 2zmdA1 TYR 726 HB2 0.13 0.07 -0.07 -0.04 3.06 3.15 2zmdA1 TYR 726 HB3 0.16 0.13 0.01 -0.04 2.98 3.23 2zmdA1 TYR 726 HD2 0.11 -0.10 -0.37 -0.04 7.15 6.75 2zmdA1 TYR 726 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.75 2zmdA1 MET 727 H 0.16 0.38 -0.18 -0.55 8.47 8.29 2zmdA1 MET 727 HA 0.02 0.02 0.43 -0.75 4.52 4.23 2zmdA1 MET 727 HB2 0.05 0.06 0.11 -0.04 2.15 2.33 2zmdA1 MET 727 HB3 0.10 -0.12 0.02 -0.04 2.03 1.99 2zmdA1 MET 727 HG2 0.29 -0.07 -0.02 -0.04 2.63 2.79 2zmdA1 MET 727 HG3 0.26 0.29 0.06 -0.04 2.56 3.13 2zmdA1 MET 727 HE3 0.40 -0.02 -0.05 -0.04 2.10 2.40 2zmdA1 THR 728 H -0.15 0.53 -0.34 -0.55 8.28 7.77 2zmdA1 THR 728 HA -0.28 0.01 0.65 -0.75 4.39 4.01 2zmdA1 THR 728 HB -0.66 0.06 0.17 -0.04 4.32 3.85 2zmdA1 THR 728 HG23 -1.05 -0.02 -0.13 -0.04 1.22 -0.02 2zmdA1 TYR 729 H -0.23 0.78 0.18 -0.55 8.29 8.47 2zmdA1 TYR 729 HA -0.16 0.12 0.49 -0.75 4.56 4.25 2zmdA1 TYR 729 HB2 -0.29 0.15 0.10 -0.04 3.06 2.97 2zmdA1 TYR 729 HB3 -0.16 -0.06 0.14 -0.04 2.98 2.86 2zmdA1 TYR 729 HD2 -0.94 0.03 0.01 -0.04 7.15 6.21 2zmdA1 TYR 729 HE2 -0.31 0.05 -0.07 -0.04 6.85 6.48 2zmdA1 GLY 730 H -0.17 0.40 -0.26 -0.55 8.43 7.85 2zmdA1 GLY 730 HA2 -0.39 0.07 0.32 -0.51 4.01 3.50 2zmdA1 GLY 730 HA3 -0.14 0.04 0.39 -0.51 4.01 3.78 2zmdA1 LYS 731 H 0.07 0.24 -0.44 -0.55 8.42 7.73 2zmdA1 LYS 731 HA 0.32 0.09 0.57 -0.75 4.32 4.54 2zmdA1 LYS 731 HB2 0.10 -0.11 0.08 -0.04 1.87 1.90 2zmdA1 LYS 731 HB3 0.07 0.08 -0.08 -0.04 1.79 1.82 2zmdA1 LYS 731 HG2 0.06 0.12 -0.14 -0.04 1.46 1.46 2zmdA1 LYS 731 HG3 0.16 -0.00 -0.30 -0.04 1.46 1.28 2zmdA1 LYS 731 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 2zmdA1 LYS 731 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2zmdA1 LYS 731 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2zmdA1 LYS 731 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 2zmdA1 THR 732 H 0.17 0.05 0.09 -0.55 8.28 8.04 2zmdA1 THR 732 HA 0.01 0.25 0.66 -0.75 4.39 4.56 2zmdA1 THR 732 HB -0.30 0.12 0.04 -0.04 4.32 4.14 2zmdA1 THR 732 HG23 -0.23 0.00 -0.06 -0.04 1.22 0.89 2zmdA1 PRO 733 HA -1.02 0.10 0.26 -0.51 4.44 3.27 2zmdA1 PRO 733 HB2 -0.87 0.03 0.08 -0.04 2.28 1.48 2zmdA1 PRO 733 HB3 -1.07 0.07 0.08 -0.04 2.02 1.06 2zmdA1 PRO 733 HG2 -0.57 0.11 0.06 -0.04 2.03 1.59 2zmdA1 PRO 733 HG3 -1.46 0.08 0.09 -0.04 2.03 0.70 2zmdA1 PRO 733 HD2 -0.33 0.12 0.15 -0.04 3.68 3.58 2zmdA1 PRO 733 HD3 -0.51 0.15 0.25 -0.04 3.65 3.49 2zmdA1 PHE 734 H -0.03 0.14 -0.21 -0.55 8.34 7.69 2zmdA1 PHE 734 HA -0.08 0.20 0.79 -0.75 4.62 4.78 2zmdA1 PHE 734 HB2 -0.08 0.02 0.02 -0.04 3.15 3.07 2zmdA1 PHE 734 HB3 -0.09 -0.03 0.14 -0.04 3.06 3.04 2zmdA1 PHE 734 HD2 -0.19 -0.02 -0.05 -0.04 7.28 6.98 2zmdA1 PHE 734 HE2 -0.07 0.10 -0.13 -0.04 7.38 7.24 2zmdA1 PHE 734 HZ 0.16 0.12 -0.01 -0.04 7.32 7.54 2zmdA1 GLN 735 H -0.05 0.68 -0.32 -0.55 8.47 8.24 2zmdA1 GLN 735 HA 0.02 0.01 0.19 -0.75 4.36 3.82 2zmdA1 GLN 735 HB2 0.01 -0.16 0.14 -0.04 2.15 2.10 2zmdA1 GLN 735 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 2zmdA1 GLN 735 HG2 0.05 0.05 -0.12 -0.04 2.40 2.34 2zmdA1 GLN 735 HG3 0.03 -0.04 0.06 -0.04 2.39 2.40 2zmdA1 GLN 735 HE21 0.19 0.07 0.03 -0.04 6.97 7.22 2zmdA1 GLN 735 HE22 0.09 0.01 -0.01 -0.04 7.69 7.74 2zmdA1 GLN 736 H 0.01 0.15 -0.32 -0.55 8.47 7.77 2zmdA1 GLN 736 HA 0.03 0.09 0.31 -0.75 4.36 4.03 2zmdA1 GLN 736 HB2 0.02 0.04 -0.02 -0.04 2.15 2.14 2zmdA1 GLN 736 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2zmdA1 GLN 736 HG2 0.02 -0.01 -0.08 -0.04 2.40 2.29 2zmdA1 GLN 736 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 2zmdA1 GLN 736 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2zmdA1 GLN 736 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2zmdA1 ILE 737 H 0.07 0.39 -0.46 -0.55 8.25 7.71 2zmdA1 ILE 737 HA 0.05 0.02 0.74 -0.75 4.18 4.23 2zmdA1 ILE 737 HB 0.07 0.15 0.16 -0.04 1.89 2.24 2zmdA1 ILE 737 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.49 2zmdA1 ILE 737 HG13 0.13 -0.04 -0.06 -0.04 1.21 1.19 2zmdA1 ILE 737 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 2zmdA1 ILE 737 HD13 0.19 0.02 -0.04 -0.04 0.88 1.01 2zmdA1 ILE 738 H 0.03 0.21 0.06 -0.55 8.25 8.00 2zmdA1 ILE 738 HA 0.02 0.19 0.33 -0.75 4.18 3.96 2zmdA1 ILE 738 HB 0.02 -0.05 0.04 -0.04 1.89 1.87 2zmdA1 ILE 738 HG12 0.02 0.11 -0.08 -0.04 1.49 1.50 2zmdA1 ILE 738 HG13 0.02 0.15 -0.01 -0.04 1.21 1.33 2zmdA1 ILE 738 HG23 0.02 -0.01 0.07 -0.04 0.93 0.96 2zmdA1 ILE 738 HD13 0.02 -0.02 0.01 -0.04 0.88 0.86 2zmdA1 ASN 739 H 0.02 0.05 -0.21 -0.55 8.53 7.84 2zmdA1 ASN 739 HA 0.01 0.14 0.81 -0.75 4.76 4.96 2zmdA1 ASN 739 HB2 0.02 0.08 0.06 -0.04 2.88 3.00 2zmdA1 ASN 739 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 2zmdA1 ASN 739 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 2zmdA1 ASN 739 HD22 0.02 0.08 0.02 -0.04 7.74 7.81 2zmdA1 GLN 740 H -0.01 0.19 0.14 -0.55 8.47 8.25 2zmdA1 GLN 740 HA -0.03 0.16 0.30 -0.75 4.36 4.04 2zmdA1 GLN 740 HB2 -0.02 -0.07 0.17 -0.04 2.15 2.18 2zmdA1 GLN 740 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.97 2zmdA1 GLN 740 HG2 -0.01 0.07 0.08 -0.04 2.40 2.49 2zmdA1 GLN 740 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2zmdA1 GLN 740 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 2zmdA1 GLN 740 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2zmdA1 ILE 741 H -0.03 0.11 -0.01 -0.55 8.25 7.77 2zmdA1 ILE 741 HA -0.16 0.11 0.34 -0.75 4.18 3.72 2zmdA1 ILE 741 HB 0.00 -0.05 0.06 -0.04 1.89 1.86 2zmdA1 ILE 741 HG12 -0.07 0.06 0.03 -0.04 1.49 1.47 2zmdA1 ILE 741 HG13 -0.03 -0.07 0.07 -0.04 1.21 1.13 2zmdA1 ILE 741 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 2zmdA1 ILE 741 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2zmdA1 SER 742 H 0.01 -0.00 -0.42 -0.55 8.46 7.50 2zmdA1 SER 742 HA 0.12 0.06 0.34 -0.75 4.49 4.26 2zmdA1 SER 742 HB2 0.03 0.12 -0.01 -0.04 3.95 4.05 2zmdA1 SER 742 HB3 0.06 0.04 -0.03 -0.04 3.93 3.96 2zmdA1 LYS 743 H -0.03 0.46 -0.23 -0.55 8.42 8.06 2zmdA1 LYS 743 HA -0.06 0.01 0.37 -0.75 4.32 3.89 2zmdA1 LYS 743 HB2 -0.02 0.20 0.07 -0.04 1.87 2.07 2zmdA1 LYS 743 HB3 -0.07 0.09 0.19 -0.04 1.79 1.96 2zmdA1 LYS 743 HG2 -0.12 0.01 -0.25 -0.04 1.46 1.06 2zmdA1 LYS 743 HG3 -0.07 -0.01 -0.03 -0.04 1.46 1.30 2zmdA1 LYS 743 HD2 -0.02 -0.07 -0.12 -0.04 1.69 1.44 2zmdA1 LYS 743 HD3 -0.02 -0.14 -0.27 -0.04 1.68 1.21 2zmdA1 LYS 743 HE2 0.04 -0.10 -0.19 -0.04 2.99 2.70 2zmdA1 LYS 743 HE3 0.03 0.25 0.05 -0.04 2.99 3.27 2zmdA1 LEU 744 H -0.15 0.46 -0.08 -0.55 8.37 8.05 2zmdA1 LEU 744 HA -0.23 0.07 0.34 -0.75 4.35 3.78 2zmdA1 LEU 744 HB2 -0.29 0.03 0.09 -0.04 1.64 1.43 2zmdA1 LEU 744 HB3 -0.19 0.01 -0.02 -0.04 1.64 1.39 2zmdA1 LEU 744 HG -0.14 0.09 -0.00 -0.04 1.64 1.54 2zmdA1 LEU 744 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.71 2zmdA1 LEU 744 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 2zmdA1 HIS 745 H -0.24 0.47 -0.11 -0.55 8.41 7.99 2zmdA1 HIS 745 HA -0.06 -0.01 0.39 -0.75 4.63 4.20 2zmdA1 HIS 745 HB2 -0.03 0.11 0.14 -0.04 3.26 3.44 2zmdA1 HIS 745 HB3 -0.01 -0.05 -0.01 -0.04 3.20 3.08 2zmdA1 HIS 745 HD2 -0.01 -0.10 -0.17 -0.04 6.97 6.64 2zmdA1 HIS 745 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2zmdA1 ALA 746 H -0.06 0.52 -0.32 -0.55 8.40 8.00 2zmdA1 ALA 746 HA -0.04 -0.04 0.48 -0.75 4.34 3.99 2zmdA1 ALA 746 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 2zmdA1 ILE 747 H -0.45 0.48 0.00 -0.55 8.25 7.73 2zmdA1 ILE 747 HA -0.87 0.02 0.42 -0.75 4.18 2.99 2zmdA1 ILE 747 HB -0.37 0.04 0.16 -0.04 1.89 1.68 2zmdA1 ILE 747 HG12 -1.30 -0.04 0.01 -0.04 1.49 0.12 2zmdA1 ILE 747 HG13 -0.96 0.08 0.00 -0.04 1.21 0.29 2zmdA1 ILE 747 HG23 -0.31 0.00 -0.18 -0.04 0.93 0.40 2zmdA1 ILE 747 HD13 -0.19 0.04 -0.06 -0.04 0.88 0.63 2zmdA1 ILE 748 H -0.15 0.49 -0.14 -0.55 8.25 7.90 2zmdA1 ILE 748 HA -0.10 0.06 0.54 -0.75 4.18 3.93 2zmdA1 ILE 748 HB -0.05 -0.08 0.08 -0.04 1.89 1.80 2zmdA1 ILE 748 HG12 -0.01 0.18 0.07 -0.04 1.49 1.69 2zmdA1 ILE 748 HG13 0.02 -0.03 -0.20 -0.04 1.21 0.96 2zmdA1 ILE 748 HG23 -0.14 0.01 -0.02 -0.04 0.93 0.74 2zmdA1 ILE 748 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 2zmdA1 ASP 749 H 0.00 0.33 -0.38 -0.55 8.40 7.80 2zmdA1 ASP 749 HA 0.05 0.05 0.54 -0.75 4.63 4.51 2zmdA1 ASP 749 HB2 0.06 0.09 0.12 -0.04 2.71 2.94 2zmdA1 ASP 749 HB3 0.12 0.11 0.23 -0.04 2.70 3.12 2zmdA1 PRO 750 HA 0.11 0.16 0.42 -0.51 4.44 4.62 2zmdA1 PRO 750 HB2 0.06 -0.01 -0.00 -0.04 2.28 2.29 2zmdA1 PRO 750 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 2zmdA1 PRO 750 HG2 0.04 -0.05 0.09 -0.04 2.03 2.08 2zmdA1 PRO 750 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 2zmdA1 PRO 750 HD2 0.04 0.00 0.28 -0.04 3.68 3.97 2zmdA1 PRO 750 HD3 0.04 0.37 0.34 -0.04 3.65 4.36 2zmdA1 ASN 751 H 0.08 0.06 -0.21 -0.55 8.53 7.91 2zmdA1 ASN 751 HA 0.06 0.11 0.49 -0.75 4.76 4.67 2zmdA1 ASN 751 HB2 0.05 -0.01 -0.01 -0.04 2.88 2.87 2zmdA1 ASN 751 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 2zmdA1 ASN 751 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2zmdA1 ASN 751 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2zmdA1 HIS 752 H 0.20 0.30 -0.43 -0.55 8.41 7.93 2zmdA1 HIS 752 HA 0.06 -0.04 0.62 -0.75 4.63 4.52 2zmdA1 HIS 752 HB2 0.10 -0.13 0.11 -0.04 3.26 3.31 2zmdA1 HIS 752 HB3 0.18 0.32 0.19 -0.04 3.20 3.84 2zmdA1 HIS 752 HD2 0.09 -0.01 -0.66 -0.04 6.97 6.35 2zmdA1 HIS 752 HE1 0.11 -0.08 -0.04 -0.04 7.75 7.70 2zmdA1 GLU 753 H -0.10 0.09 0.13 -0.55 8.60 8.17 2zmdA1 GLU 753 HA 0.11 0.11 0.45 -0.75 4.29 4.21 2zmdA1 GLU 753 HB2 -0.04 -0.08 0.12 -0.04 2.09 2.05 2zmdA1 GLU 753 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 2zmdA1 GLU 753 HG2 -0.00 0.13 0.06 -0.04 2.34 2.49 2zmdA1 GLU 753 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.25 2zmdA1 ILE 754 H 0.14 0.20 0.19 -0.55 8.25 8.23 2zmdA1 ILE 754 HA -0.17 0.05 0.58 -0.75 4.18 3.89 2zmdA1 ILE 754 HB 0.11 -0.02 0.09 -0.04 1.89 2.04 2zmdA1 ILE 754 HG12 -0.32 -0.04 -0.03 -0.04 1.49 1.07 2zmdA1 ILE 754 HG13 0.16 0.11 0.08 -0.04 1.21 1.52 2zmdA1 ILE 754 HG23 -0.70 0.02 -0.08 -0.04 0.93 0.13 2zmdA1 ILE 754 HD13 0.15 0.02 0.05 -0.04 0.88 1.06 2zmdA1 GLU 755 H -0.32 0.13 0.16 -0.55 8.60 8.02 2zmdA1 GLU 755 HA -0.12 0.07 0.48 -0.75 4.29 3.96 2zmdA1 GLU 755 HB2 -0.16 0.04 0.09 -0.04 2.09 2.01 2zmdA1 GLU 755 HB3 -0.25 0.02 0.05 -0.04 1.99 1.76 2zmdA1 GLU 755 HG2 -0.17 -0.04 -0.06 -0.04 2.34 2.03 2zmdA1 GLU 755 HG3 -0.10 -0.00 -0.01 -0.04 2.34 2.19 2zmdA1 PHE 756 H -0.00 0.10 -0.02 -0.55 8.34 7.87 2zmdA1 PHE 756 HA -0.35 0.19 0.68 -0.75 4.62 4.39 2zmdA1 PHE 756 HB2 -0.04 -0.05 0.09 -0.04 3.15 3.11 2zmdA1 PHE 756 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.03 2zmdA1 PHE 756 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 2zmdA1 PHE 756 HE2 0.05 0.01 -0.20 -0.04 7.38 7.20 2zmdA1 PHE 756 HZ -0.01 0.05 -0.10 -0.04 7.32 7.22 2zmdA1 PRO 757 HA -0.05 -0.06 0.40 -0.51 4.44 4.22 2zmdA1 PRO 757 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2zmdA1 PRO 757 HB3 -0.07 0.01 0.06 -0.04 2.02 1.98 2zmdA1 PRO 757 HG2 -0.51 0.08 0.01 -0.04 2.03 1.57 2zmdA1 PRO 757 HG3 -0.25 0.00 0.02 -0.04 2.03 1.76 2zmdA1 PRO 757 HD2 -1.55 0.17 0.00 -0.04 3.68 2.25 2zmdA1 PRO 757 HD3 -0.49 0.03 -0.28 -0.04 3.65 2.88 2zmdA1 ASP 758 H 0.01 0.02 0.17 -0.55 8.40 8.06 2zmdA1 ASP 758 HA 0.04 0.05 0.43 -0.75 4.63 4.39 2zmdA1 ASP 758 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 2zmdA1 ASP 758 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 2zmdA1 ILE 759 H 0.02 0.21 0.16 -0.55 8.25 8.09 2zmdA1 ILE 759 HA 0.00 0.18 0.67 -0.75 4.18 4.28 2zmdA1 ILE 759 HB -0.07 -0.07 0.07 -0.04 1.89 1.77 2zmdA1 ILE 759 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 2zmdA1 ILE 759 HG13 -0.06 -0.07 -0.32 -0.04 1.21 0.72 2zmdA1 ILE 759 HG23 0.00 0.11 -0.27 -0.04 0.93 0.73 2zmdA1 ILE 759 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.48 2zmdA1 PRO 760 HA -0.00 0.09 0.44 -0.51 4.44 4.46 2zmdA1 PRO 760 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.29 2zmdA1 PRO 760 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2zmdA1 PRO 760 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 2zmdA1 PRO 760 HG3 -0.01 0.06 0.08 -0.04 2.03 2.13 2zmdA1 PRO 760 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 2zmdA1 PRO 760 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 2zmdA1 GLU 761 H -0.03 0.17 -0.11 -0.55 8.60 8.09 2zmdA1 GLU 761 HA 0.02 0.10 0.59 -0.75 4.29 4.24 2zmdA1 GLU 761 HB2 -0.04 0.07 0.18 -0.04 2.09 2.26 2zmdA1 GLU 761 HB3 0.05 -0.18 0.11 -0.04 1.99 1.93 2zmdA1 GLU 761 HG2 0.07 0.04 0.04 -0.04 2.34 2.44 2zmdA1 GLU 761 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2zmdA1 LYS 762 H 0.01 0.37 0.27 -0.55 8.42 8.50 2zmdA1 LYS 762 HA -0.02 0.12 0.47 -0.75 4.32 4.13 2zmdA1 LYS 762 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2zmdA1 LYS 762 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2zmdA1 LYS 762 HG2 0.00 0.16 0.15 -0.04 1.46 1.73 2zmdA1 LYS 762 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 2zmdA1 LYS 762 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.64 2zmdA1 LYS 762 HD3 -0.01 0.07 -0.08 -0.04 1.68 1.63 2zmdA1 LYS 762 HE2 -0.00 0.05 0.05 -0.04 2.99 3.04 2zmdA1 LYS 762 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 2zmdA1 ASP 763 H 0.04 0.09 -0.14 -0.55 8.40 7.85 2zmdA1 ASP 763 HA 0.13 0.10 0.49 -0.75 4.63 4.60 2zmdA1 ASP 763 HB2 0.20 -0.04 0.05 -0.04 2.71 2.87 2zmdA1 ASP 763 HB3 0.32 -0.01 -0.09 -0.04 2.70 2.88 2zmdA1 LEU 764 H -0.10 0.08 -0.23 -0.55 8.37 7.57 2zmdA1 LEU 764 HA -0.93 0.03 0.34 -0.75 4.35 3.03 2zmdA1 LEU 764 HB2 -0.32 -0.05 0.08 -0.04 1.64 1.31 2zmdA1 LEU 764 HB3 -0.25 0.18 0.09 -0.04 1.64 1.62 2zmdA1 LEU 764 HG -0.43 0.06 -0.22 -0.04 1.64 1.00 2zmdA1 LEU 764 HD13 -0.85 -0.01 -0.04 -0.04 0.93 -0.01 2zmdA1 LEU 764 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 2zmdA1 GLN 765 H -0.14 0.39 -0.20 -0.55 8.47 7.97 2zmdA1 GLN 765 HA -0.08 0.07 0.38 -0.75 4.36 3.98 2zmdA1 GLN 765 HB2 -0.06 0.02 0.16 -0.04 2.15 2.23 2zmdA1 GLN 765 HB3 -0.07 0.01 -0.07 -0.04 2.02 1.85 2zmdA1 GLN 765 HG2 0.06 0.06 -0.03 -0.04 2.40 2.45 2zmdA1 GLN 765 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 2zmdA1 GLN 765 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.87 2zmdA1 GLN 765 HE22 0.13 0.22 -0.43 -0.04 7.69 7.57 2zmdA1 ASP 766 H -0.09 0.47 -0.21 -0.55 8.40 8.03 2zmdA1 ASP 766 HA -0.11 0.02 0.33 -0.75 4.63 4.11 2zmdA1 ASP 766 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2zmdA1 ASP 766 HB3 0.12 0.07 0.18 -0.04 2.70 3.03 2zmdA1 VAL 767 H -0.27 0.56 -0.07 -0.55 8.24 7.91 2zmdA1 VAL 767 HA -0.28 -0.01 0.43 -0.75 4.13 3.51 2zmdA1 VAL 767 HB -0.66 0.12 0.13 -0.04 2.12 1.67 2zmdA1 VAL 767 HG13 -0.45 -0.01 -0.15 -0.04 0.97 0.33 2zmdA1 VAL 767 HG23 -0.79 0.02 0.00 -0.04 0.95 0.15 2zmdA1 LEU 768 H -0.27 0.60 -0.18 -0.55 8.37 7.97 2zmdA1 LEU 768 HA -0.10 -0.01 0.42 -0.75 4.35 3.90 2zmdA1 LEU 768 HB2 0.00 0.16 0.15 -0.04 1.64 1.91 2zmdA1 LEU 768 HB3 0.31 -0.00 0.01 -0.04 1.64 1.92 2zmdA1 LEU 768 HG -0.35 0.08 0.00 -0.04 1.64 1.34 2zmdA1 LEU 768 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.53 2zmdA1 LEU 768 HD23 -0.15 -0.03 -0.08 -0.04 0.89 0.59 2zmdA1 LYS 769 H -0.28 0.53 -0.09 -0.55 8.42 8.03 2zmdA1 LYS 769 HA -0.61 0.06 0.42 -0.75 4.32 3.44 2zmdA1 LYS 769 HB2 -0.27 0.07 0.13 -0.04 1.87 1.76 2zmdA1 LYS 769 HB3 -0.32 -0.05 -0.02 -0.04 1.79 1.36 2zmdA1 LYS 769 HG2 -1.50 0.00 -0.02 -0.04 1.46 -0.10 2zmdA1 LYS 769 HG3 -0.78 0.15 0.00 -0.04 1.46 0.79 2zmdA1 LYS 769 HD2 -0.24 -0.05 -0.10 -0.04 1.69 1.26 2zmdA1 LYS 769 HD3 -0.27 -0.03 -0.03 -0.04 1.68 1.31 2zmdA1 LYS 769 HE2 -0.33 0.03 -0.03 -0.04 2.99 2.61 2zmdA1 LYS 769 HE3 -0.20 0.00 -0.06 -0.04 2.99 2.70 2zmdA1 CYS 770 H -0.10 0.45 -0.25 -0.55 8.50 8.06 2zmdA1 CYS 770 HA 0.01 0.07 0.43 -0.75 4.58 4.34 2zmdA1 CYS 770 HB2 -0.00 0.11 0.17 -0.04 2.97 3.20 2zmdA1 CYS 770 HB3 0.05 -0.12 0.03 -0.04 2.97 2.89 2zmdA1 CYS 771 H -0.01 0.48 -0.06 -0.55 8.50 8.36 2zmdA1 CYS 771 HA 0.12 0.03 0.53 -0.75 4.58 4.50 2zmdA1 CYS 771 HB2 -0.01 0.08 0.11 -0.04 2.97 3.11 2zmdA1 CYS 771 HB3 0.08 0.02 0.00 -0.04 2.97 3.04 2zmdA1 LEU 772 H -0.00 0.30 -0.44 -0.55 8.37 7.67 2zmdA1 LEU 772 HA -0.51 0.14 0.63 -0.75 4.35 3.85 2zmdA1 LEU 772 HB2 0.11 0.09 0.08 -0.04 1.64 1.88 2zmdA1 LEU 772 HB3 -0.36 -0.05 0.14 -0.04 1.64 1.33 2zmdA1 LEU 772 HG -0.11 0.10 -0.02 -0.04 1.64 1.57 2zmdA1 LEU 772 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2zmdA1 LEU 772 HD23 -0.95 -0.02 -0.25 -0.04 0.89 -0.36 2zmdA1 LYS 773 H 0.18 0.22 -0.54 -0.55 8.42 7.72 2zmdA1 LYS 773 HA 0.21 0.06 0.68 -0.75 4.32 4.52 2zmdA1 LYS 773 HB2 0.15 0.04 -0.05 -0.04 1.87 1.97 2zmdA1 LYS 773 HB3 0.13 -0.14 -0.10 -0.04 1.79 1.64 2zmdA1 LYS 773 HG2 0.07 0.00 -0.00 -0.04 1.46 1.49 2zmdA1 LYS 773 HG3 0.07 0.14 0.10 -0.04 1.46 1.72 2zmdA1 LYS 773 HD2 0.07 0.20 -0.15 -0.04 1.69 1.77 2zmdA1 LYS 773 HD3 0.06 -0.12 -0.05 -0.04 1.68 1.53 2zmdA1 LYS 773 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2zmdA1 LYS 773 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2zmdA1 ARG 774 H 0.25 0.16 0.14 -0.55 8.46 8.46 2zmdA1 ARG 774 HA 0.19 0.08 0.12 -0.75 4.34 3.97 2zmdA1 ARG 774 HB2 0.11 -0.09 0.08 -0.04 1.90 1.97 2zmdA1 ARG 774 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 2zmdA1 ARG 774 HG2 0.40 0.05 0.04 -0.04 1.67 2.12 2zmdA1 ARG 774 HG3 0.25 -0.01 0.11 -0.04 1.67 1.98 2zmdA1 ARG 774 HD2 0.13 -0.12 -0.23 -0.04 3.22 2.96 2zmdA1 ARG 774 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 2zmdA1 ASP 775 H 0.10 0.05 -0.16 -0.55 8.40 7.84 2zmdA1 ASP 775 HA 0.03 0.15 0.71 -0.75 4.63 4.76 2zmdA1 ASP 775 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 2zmdA1 ASP 775 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 2zmdA1 PRO 776 HA 0.10 0.19 0.33 -0.51 4.44 4.54 2zmdA1 PRO 776 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 2zmdA1 PRO 776 HB3 0.04 -0.05 0.05 -0.04 2.02 2.02 2zmdA1 PRO 776 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2zmdA1 PRO 776 HG3 -0.01 0.07 0.09 -0.04 2.03 2.15 2zmdA1 PRO 776 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 2zmdA1 PRO 776 HD3 -0.00 0.43 0.45 -0.04 3.65 4.48 2zmdA1 LYS 777 H 0.04 0.05 -0.25 -0.55 8.42 7.70 2zmdA1 LYS 777 HA 0.04 0.07 0.50 -0.75 4.32 4.17 2zmdA1 LYS 777 HB2 0.03 -0.07 0.05 -0.04 1.87 1.85 2zmdA1 LYS 777 HB3 0.03 0.04 -0.03 -0.04 1.79 1.78 2zmdA1 LYS 777 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2zmdA1 LYS 777 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 2zmdA1 LYS 777 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 2zmdA1 LYS 777 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2zmdA1 LYS 777 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2zmdA1 LYS 777 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2zmdA1 GLN 778 H 0.05 0.02 -0.20 -0.55 8.47 7.80 2zmdA1 GLN 778 HA 0.05 0.01 0.39 -0.75 4.36 4.05 2zmdA1 GLN 778 HB2 0.07 0.13 0.04 -0.04 2.15 2.35 2zmdA1 GLN 778 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 2zmdA1 GLN 778 HG2 0.05 -0.10 0.03 -0.04 2.40 2.33 2zmdA1 GLN 778 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 2zmdA1 GLN 778 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.93 2zmdA1 GLN 778 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 2zmdA1 ARG 779 H 0.09 0.12 -0.45 -0.55 8.46 7.67 2zmdA1 ARG 779 HA 0.11 0.12 0.46 -0.75 4.34 4.28 2zmdA1 ARG 779 HB2 0.17 0.10 0.02 -0.04 1.90 2.15 2zmdA1 ARG 779 HB3 0.13 -0.00 0.07 -0.04 1.80 1.96 2zmdA1 ARG 779 HG2 0.16 0.08 0.05 -0.04 1.67 1.93 2zmdA1 ARG 779 HG3 0.19 0.06 0.14 -0.04 1.67 2.03 2zmdA1 ARG 779 HD2 0.22 -0.17 0.07 -0.04 3.22 3.30 2zmdA1 ARG 779 HD3 0.31 -0.05 0.09 -0.04 3.22 3.53 2zmdA1 ILE 780 H 0.10 0.32 0.14 -0.55 8.25 8.26 2zmdA1 ILE 780 HA 0.08 0.04 0.52 -0.75 4.18 4.07 2zmdA1 ILE 780 HB 0.09 0.03 0.06 -0.04 1.89 2.02 2zmdA1 ILE 780 HG12 0.11 0.16 -0.05 -0.04 1.49 1.66 2zmdA1 ILE 780 HG13 0.10 -0.04 0.03 -0.04 1.21 1.26 2zmdA1 ILE 780 HG23 0.11 0.02 -0.23 -0.04 0.93 0.79 2zmdA1 ILE 780 HD13 0.16 -0.00 -0.20 -0.04 0.88 0.79 2zmdA1 SER 781 H 0.08 0.04 0.16 -0.55 8.46 8.20 2zmdA1 SER 781 HA 0.11 0.22 0.73 -0.75 4.49 4.79 2zmdA1 SER 781 HB2 0.09 -0.06 0.16 -0.04 3.95 4.10 2zmdA1 SER 781 HB3 0.07 0.16 0.07 -0.04 3.93 4.19 2zmdA1 ILE 782 H 0.13 0.18 0.13 -0.55 8.25 8.13 2zmdA1 ILE 782 HA 0.03 0.11 0.40 -0.75 4.18 3.98 2zmdA1 ILE 782 HB 0.16 0.04 0.11 -0.04 1.89 2.15 2zmdA1 ILE 782 HG12 0.16 -0.04 0.03 -0.04 1.49 1.60 2zmdA1 ILE 782 HG13 0.05 0.06 -0.03 -0.04 1.21 1.24 2zmdA1 ILE 782 HG23 -0.11 0.01 -0.09 -0.04 0.93 0.70 2zmdA1 ILE 782 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2zmdA1 PRO 783 HA -0.11 0.14 0.50 -0.51 4.44 4.46 2zmdA1 PRO 783 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2zmdA1 PRO 783 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 2zmdA1 PRO 783 HG2 0.09 0.08 0.05 -0.04 2.03 2.20 2zmdA1 PRO 783 HG3 0.12 0.11 0.05 -0.04 2.03 2.27 2zmdA1 PRO 783 HD2 0.08 -0.00 0.06 -0.04 3.68 3.78 2zmdA1 PRO 783 HD3 0.14 0.11 0.16 -0.04 3.65 4.02 2zmdA1 GLU 784 H 0.05 0.08 -0.32 -0.55 8.60 7.86 2zmdA1 GLU 784 HA 0.05 0.09 0.45 -0.75 4.29 4.12 2zmdA1 GLU 784 HB2 0.08 -0.06 0.10 -0.04 2.09 2.18 2zmdA1 GLU 784 HB3 0.09 0.05 -0.04 -0.04 1.99 2.05 2zmdA1 GLU 784 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 2zmdA1 GLU 784 HG3 0.05 -0.04 -0.00 -0.04 2.34 2.30 2zmdA1 LEU 785 H 0.08 0.42 -0.23 -0.55 8.37 8.09 2zmdA1 LEU 785 HA 0.19 -0.00 0.48 -0.75 4.35 4.27 2zmdA1 LEU 785 HB2 0.05 0.08 0.16 -0.04 1.64 1.89 2zmdA1 LEU 785 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.71 2zmdA1 LEU 785 HG 0.14 0.04 -0.08 -0.04 1.64 1.71 2zmdA1 LEU 785 HD13 0.17 -0.02 -0.19 -0.04 0.93 0.85 2zmdA1 LEU 785 HD23 0.27 -0.01 -0.02 -0.04 0.89 1.09 2zmdA1 LEU 786 H -0.00 0.38 -0.31 -0.55 8.37 7.90 2zmdA1 LEU 786 HA -0.00 0.06 0.52 -0.75 4.35 4.18 2zmdA1 LEU 786 HB2 -0.10 0.08 0.13 -0.04 1.64 1.71 2zmdA1 LEU 786 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 2zmdA1 LEU 786 HG -0.17 0.06 -0.04 -0.04 1.64 1.46 2zmdA1 LEU 786 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 2zmdA1 LEU 786 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2zmdA1 ALA 787 H 0.06 0.27 -0.38 -0.55 8.40 7.80 2zmdA1 ALA 787 HA 0.03 0.15 0.74 -0.75 4.34 4.51 2zmdA1 ALA 787 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2zmdA1 HIS 788 H 0.20 0.23 -0.48 -0.55 8.41 7.81 2zmdA1 HIS 788 HA 0.06 0.12 0.48 -0.75 4.63 4.54 2zmdA1 HIS 788 HB2 0.12 0.14 0.19 -0.04 3.26 3.66 2zmdA1 HIS 788 HB3 0.18 -0.06 0.11 -0.04 3.20 3.39 2zmdA1 HIS 788 HD2 0.06 0.05 -0.03 -0.04 6.97 7.00 2zmdA1 HIS 788 HE1 0.02 -0.01 0.07 -0.04 7.75 7.78 2zmdA1 PRO 789 HA 0.05 -0.01 0.53 -0.51 4.44 4.49 2zmdA1 PRO 789 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 2zmdA1 PRO 789 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 2zmdA1 PRO 789 HG2 -0.16 -0.03 0.07 -0.04 2.03 1.87 2zmdA1 PRO 789 HG3 -0.18 0.07 0.08 -0.04 2.03 1.97 2zmdA1 PRO 789 HD2 -1.12 0.10 0.25 -0.04 3.68 2.87 2zmdA1 PRO 789 HD3 -0.23 0.23 0.21 -0.04 3.65 3.82 2zmdA1 TYR 790 H 0.85 0.11 -0.39 -0.55 8.29 8.31 2zmdA1 TYR 790 HA 0.09 0.02 0.42 -0.75 4.56 4.32 2zmdA1 TYR 790 HB2 0.03 -0.05 -0.10 -0.04 3.06 2.90 2zmdA1 TYR 790 HB3 0.04 0.07 -0.03 -0.04 2.98 3.02 2zmdA1 TYR 790 HD2 -0.05 -0.03 -0.09 -0.04 7.15 6.94 2zmdA1 TYR 790 HE2 -0.33 -0.01 -0.04 -0.04 6.85 6.43 2zmdA1 VAL 791 H 0.23 0.25 -0.22 -0.55 8.24 7.95 2zmdA1 VAL 791 HA -0.10 0.15 0.71 -0.75 4.13 4.13 2zmdA1 VAL 791 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 2zmdA1 VAL 791 HG13 0.33 -0.03 -0.10 -0.04 0.97 1.13 2zmdA1 VAL 791 HG23 0.12 0.01 -0.04 -0.04 0.95 0.99 2zmdA1 GLN 792 H 0.06 -0.00 -0.29 -0.55 8.47 7.70 2zmdA1 GLN 792 HA 0.01 0.18 0.86 -0.75 4.36 4.65 2zmdA1 GLN 792 HB2 0.04 -0.07 -0.06 -0.04 2.15 2.02 2zmdA1 GLN 792 HB3 0.02 -0.07 -0.08 -0.04 2.02 1.85 2zmdA1 GLN 792 HG2 0.05 0.05 -0.30 -0.04 2.40 2.15 2zmdA1 GLN 792 HG3 0.03 -0.04 -0.14 -0.04 2.39 2.20 2zmdA1 GLN 792 HE21 -0.00 -0.12 0.01 -0.04 6.97 6.82 2zmdA1 GLN 792 HE22 0.01 0.45 0.07 -0.04 7.69 8.18 2zmdA1 ILE 793 H 0.03 0.07 0.18 -0.55 8.25 7.98 2zmdA1 ILE 793 HA 0.01 0.04 0.48 -0.75 4.18 3.96 2zmdA1 ILE 793 HB 0.03 0.11 0.17 -0.04 1.89 2.16 2zmdA1 ILE 793 HG12 0.01 0.03 0.03 -0.04 1.49 1.51 2zmdA1 ILE 793 HG13 0.01 -0.04 0.09 -0.04 1.21 1.23 2zmdA1 ILE 793 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2zmdA1 ILE 793 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2zmdA1 GLN 794 H 0.02 0.13 0.10 -0.55 8.47 8.17 2zmdA1 GLN 794 HA 0.02 0.11 0.41 -0.75 4.36 4.15 2zmdA1 GLN 794 HB2 0.02 0.20 -0.05 -0.04 2.15 2.28 2zmdA1 GLN 794 HB3 0.02 -0.05 0.19 -0.04 2.02 2.14 2zmdA1 GLN 794 HG2 0.03 -0.04 -0.20 -0.04 2.40 2.16 2zmdA1 GLN 794 HG3 0.04 0.01 -0.06 -0.04 2.39 2.35 2zmdA1 GLN 794 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 2zmdA1 GLN 794 HE22 0.04 0.04 -0.02 -0.04 7.69 7.70 2zmdA1 THR 795 H 0.03 0.16 0.02 -0.55 8.28 7.94 2zmdA1 THR 795 HA 0.01 0.45 0.34 -0.75 4.39 4.43 2zmdA1 THR 795 HB 0.01 0.17 0.07 -0.04 4.32 4.53 2zmdA1 THR 795 HG23 0.09 0.03 -0.06 -0.04 1.22 1.23