============================================================================= 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 12 0.840 -44.828 -28.051 -5.559 -99.200 -91.000 PHE 27 1.000 -46.328 -16.669 -6.138 -99.200 -91.000 TYR 37 0.840 -38.856 -28.471 -6.370 -99.200 -91.000 TYR 41 0.840 -51.313 -17.370 -11.518 -99.200 -91.000 TYR 55 0.840 -48.520 -16.961 -22.869 -99.200 -91.000 TYR 61 0.840 -39.499 -26.014 -29.938 -99.200 -91.000 HIS 68 0.900 -32.158 -32.872 -26.593 -99.200 -91.000 TYR 76 0.840 -36.945 -29.997 -10.935 -99.200 -91.000 TYR 78 0.840 -46.187 -28.959 -18.667 -99.200 -91.000 TYR 84 0.840 -54.769 -23.280 -12.753 -99.200 -91.000 TYR 86 0.840 -50.662 -22.453 -10.267 -99.200 -91.000 TRP 99 1.040 -23.245 -12.034 -9.707 -99.200 -91.000 TRP6 99 1.020 -21.632 -11.986 -11.436 -99.200 -91.000 TRP 109 1.040 -12.002 -20.307 -13.702 -99.200 -91.000 TRP6 109 1.020 -13.631 -21.225 -12.249 -99.200 -91.000 TYR 114 0.840 -21.228 -16.547 -14.085 -99.200 -91.000 TRP 115 1.040 -17.995 -16.752 -24.248 -99.200 -91.000 TRP6 115 1.020 -19.620 -15.384 -25.279 -99.200 -91.000 HIS 123 0.900 -23.833 -26.030 -30.278 -99.200 -91.000 HIS 126 0.900 -28.429 -20.458 -32.098 -99.200 -91.000 HIS 128 0.900 -32.681 -29.757 -30.033 -99.200 -91.000 HIS 132 0.900 -34.179 -15.512 -26.172 -99.200 -91.000 PHE 140 1.000 -28.129 -16.492 -20.826 -99.200 -91.000 PHE 152 1.000 -35.755 -22.967 -24.617 -99.200 -91.000 TYR 164 0.840 -27.885 -6.454 -23.547 -99.200 -91.000 TRP 181 1.040 -25.251 -7.134 -32.005 -99.200 -91.000 TRP6 181 1.020 -23.739 -5.961 -33.400 -99.200 -91.000 TYR 188 0.840 -18.149 -3.536 -25.526 -99.200 -91.000 TYR 189 0.840 -23.660 -4.963 -18.184 -99.200 -91.000 TYR 192 0.840 -13.896 -3.732 -23.381 -99.200 -91.000 PHE 197 1.000 -23.493 0.134 -30.958 -99.200 -91.000 HIS 208 0.900 -30.650 6.364 -38.019 -99.200 -91.000 HIS 215 0.900 -21.002 4.305 -33.137 -99.200 -91.000 PHE 219 1.000 -14.687 -4.325 -30.186 -99.200 -91.000 HIS 251 0.900 -11.788 -17.020 -29.842 -99.200 -91.000 TYR 253 0.840 -13.068 -15.755 -23.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmoA1 ALA 514 HA -0.00 -0.01 0.21 -0.75 4.34 3.79 3hmoA1 ALA 514 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 3hmoA1 ASN 515 H -0.02 0.15 -0.04 -0.55 8.53 8.08 3hmoA1 ASN 515 HA -0.02 0.20 0.67 -0.75 4.76 4.86 3hmoA1 ASN 515 HB2 -0.01 0.07 -0.14 -0.04 2.88 2.75 3hmoA1 ASN 515 HB3 -0.02 -0.06 0.11 -0.04 2.79 2.78 3hmoA1 ASN 515 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 3hmoA1 ASN 515 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 3hmoA1 GLU 516 H -0.05 0.19 0.05 -0.55 8.60 8.25 3hmoA1 GLU 516 HA -0.06 0.12 0.72 -0.75 4.29 4.31 3hmoA1 GLU 516 HB2 -0.06 0.02 0.05 -0.04 2.09 2.06 3hmoA1 GLU 516 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 3hmoA1 GLU 516 HG2 -0.12 -0.02 -0.01 -0.04 2.34 2.15 3hmoA1 GLU 516 HG3 -0.15 0.10 -0.04 -0.04 2.34 2.22 3hmoA1 CYS 517 H -0.10 0.17 0.20 -0.55 8.50 8.22 3hmoA1 CYS 517 HA -0.10 0.27 1.06 -0.75 4.58 5.06 3hmoA1 CYS 517 HB2 -0.07 -0.04 -0.00 -0.04 2.97 2.82 3hmoA1 CYS 517 HB3 -0.08 -0.03 -0.11 -0.04 2.97 2.71 3hmoA1 ILE 518 H -0.09 0.70 0.33 -0.55 8.25 8.64 3hmoA1 ILE 518 HA -0.26 0.13 0.79 -0.75 4.18 4.08 3hmoA1 ILE 518 HB -0.22 0.00 0.00 -0.04 1.89 1.63 3hmoA1 ILE 518 HG12 -0.37 0.04 -0.09 -0.04 1.49 1.03 3hmoA1 ILE 518 HG13 -0.33 -0.04 -0.42 -0.04 1.21 0.37 3hmoA1 ILE 518 HG23 -0.86 -0.00 -0.20 -0.04 0.93 -0.18 3hmoA1 ILE 518 HD13 -0.39 -0.01 -0.15 -0.04 0.88 0.29 3hmoA1 SER 519 H -0.22 0.17 0.08 -0.55 8.46 7.95 3hmoA1 SER 519 HA -0.02 0.36 0.82 -0.75 4.49 4.89 3hmoA1 SER 519 HB2 -0.06 0.03 -0.14 -0.04 3.95 3.74 3hmoA1 SER 519 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.82 3hmoA1 VAL 520 H 0.08 0.65 -0.02 -0.55 8.24 8.40 3hmoA1 VAL 520 HA 0.09 0.07 0.66 -0.75 4.13 4.19 3hmoA1 VAL 520 HB 0.18 0.05 -0.04 -0.04 2.12 2.26 3hmoA1 VAL 520 HG13 0.10 -0.00 -0.25 -0.04 0.97 0.78 3hmoA1 VAL 520 HG23 -0.14 0.01 -0.42 -0.04 0.95 0.35 3hmoA1 LYS 521 H 0.08 0.15 0.02 -0.55 8.42 8.11 3hmoA1 LYS 521 HA 0.02 0.04 0.31 -0.75 4.32 3.94 3hmoA1 LYS 521 HB2 0.01 0.14 0.13 -0.04 1.87 2.11 3hmoA1 LYS 521 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 3hmoA1 LYS 521 HG2 0.02 -0.10 -0.42 -0.04 1.46 0.92 3hmoA1 LYS 521 HG3 -0.05 0.07 -0.04 -0.04 1.46 1.40 3hmoA1 LYS 521 HD2 0.03 -0.11 0.09 -0.04 1.69 1.66 3hmoA1 LYS 521 HD3 -0.02 0.14 0.05 -0.04 1.68 1.81 3hmoA1 LYS 521 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.98 3hmoA1 LYS 521 HE3 -0.02 -0.03 0.08 -0.04 2.99 2.98 3hmoA1 GLY 522 H 0.02 0.04 -0.25 -0.55 8.43 7.69 3hmoA1 GLY 522 HA2 -0.01 -0.00 0.25 -0.51 4.01 3.73 3hmoA1 GLY 522 HA3 -0.02 0.17 0.47 -0.51 4.01 4.12 3hmoA1 ARG 523 H -0.02 0.43 -0.71 -0.55 8.46 7.60 3hmoA1 ARG 523 HA -0.16 0.05 0.45 -0.75 4.34 3.93 3hmoA1 ARG 523 HB2 -0.09 0.09 0.07 -0.04 1.90 1.92 3hmoA1 ARG 523 HB3 -0.44 -0.02 -0.03 -0.04 1.80 1.26 3hmoA1 ARG 523 HG2 -0.10 -0.03 -0.04 -0.04 1.67 1.45 3hmoA1 ARG 523 HG3 -0.05 0.19 0.03 -0.04 1.67 1.80 3hmoA1 ARG 523 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 3hmoA1 ARG 523 HD3 -0.15 -0.07 -0.01 -0.04 3.22 2.95 3hmoA1 ILE 524 H -0.21 0.13 0.21 -0.55 8.25 7.83 3hmoA1 ILE 524 HA -0.11 0.17 0.67 -0.75 4.18 4.16 3hmoA1 ILE 524 HB -0.13 -0.03 0.11 -0.04 1.89 1.80 3hmoA1 ILE 524 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 3hmoA1 ILE 524 HG13 -0.07 -0.03 -0.15 -0.04 1.21 0.92 3hmoA1 ILE 524 HG23 -0.08 -0.01 -0.23 -0.04 0.93 0.57 3hmoA1 ILE 524 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.76 3hmoA1 TYR 525 H 0.02 0.64 0.32 -0.55 8.29 8.73 3hmoA1 TYR 525 HA -0.05 0.25 0.92 -0.75 4.56 4.93 3hmoA1 TYR 525 HB2 -0.11 -0.04 0.04 -0.04 3.06 2.90 3hmoA1 TYR 525 HB3 -0.04 -0.01 -0.19 -0.04 2.98 2.70 3hmoA1 TYR 525 HD2 -0.07 0.07 -0.29 -0.04 7.15 6.81 3hmoA1 TYR 525 HE2 -0.30 0.02 -0.13 -0.04 6.85 6.39 3hmoA1 SER 526 H 0.04 0.55 0.24 -0.55 8.46 8.75 3hmoA1 SER 526 HA -0.03 0.15 0.80 -0.75 4.49 4.66 3hmoA1 SER 526 HB2 -0.01 0.10 -0.04 -0.04 3.95 3.96 3hmoA1 SER 526 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 3hmoA1 ILE 527 H -0.06 0.59 0.27 -0.55 8.25 8.50 3hmoA1 ILE 527 HA -0.00 0.06 0.57 -0.75 4.18 4.05 3hmoA1 ILE 527 HB -0.11 0.01 0.08 -0.04 1.89 1.84 3hmoA1 ILE 527 HG12 -0.33 -0.02 -0.16 -0.04 1.49 0.93 3hmoA1 ILE 527 HG13 -0.22 0.03 -0.12 -0.04 1.21 0.86 3hmoA1 ILE 527 HG23 0.04 0.00 -0.29 -0.04 0.93 0.64 3hmoA1 ILE 527 HD13 -0.71 -0.02 -0.18 -0.04 0.88 -0.08 3hmoA1 LEU 528 H 0.06 0.61 0.43 -0.55 8.37 8.93 3hmoA1 LEU 528 HA 0.03 0.10 0.62 -0.75 4.35 4.34 3hmoA1 LEU 528 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 3hmoA1 LEU 528 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 3hmoA1 LEU 528 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 3hmoA1 LEU 528 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 3hmoA1 LEU 528 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3hmoA1 LYS 529 H 0.10 0.33 0.30 -0.55 8.42 8.60 3hmoA1 LYS 529 HA 0.10 0.10 0.22 -0.75 4.32 3.99 3hmoA1 LYS 529 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 3hmoA1 LYS 529 HB3 0.05 0.20 0.16 -0.04 1.79 2.16 3hmoA1 LYS 529 HG2 0.05 -0.03 -0.21 -0.04 1.46 1.23 3hmoA1 LYS 529 HG3 0.06 -0.13 -0.16 -0.04 1.46 1.19 3hmoA1 LYS 529 HD2 0.04 0.09 -0.11 -0.04 1.69 1.67 3hmoA1 LYS 529 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 3hmoA1 LYS 529 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 3hmoA1 LYS 529 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 3hmoA1 GLN 530 H 0.13 0.19 0.15 -0.55 8.47 8.39 3hmoA1 GLN 530 HA 0.01 0.10 1.03 -0.75 4.36 4.75 3hmoA1 GLN 530 HB2 0.17 -0.02 0.11 -0.04 2.15 2.37 3hmoA1 GLN 530 HB3 0.04 0.00 0.18 -0.04 2.02 2.20 3hmoA1 GLN 530 HG2 -0.14 -0.03 -0.16 -0.04 2.40 2.04 3hmoA1 GLN 530 HG3 -0.52 0.13 0.18 -0.04 2.39 2.14 3hmoA1 GLN 530 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.84 3hmoA1 GLN 530 HE22 -0.14 0.18 -0.00 -0.04 7.69 7.69 3hmoA1 ILE 531 H -0.09 0.48 0.37 -0.55 8.25 8.45 3hmoA1 ILE 531 HA -0.01 0.21 0.85 -0.75 4.18 4.48 3hmoA1 ILE 531 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 3hmoA1 ILE 531 HG12 -0.01 -0.04 -0.26 -0.04 1.49 1.14 3hmoA1 ILE 531 HG13 -0.03 -0.00 -0.25 -0.04 1.21 0.88 3hmoA1 ILE 531 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3hmoA1 ILE 531 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 3hmoA1 GLY 532 H -0.15 0.37 0.30 -0.55 8.43 8.41 3hmoA1 GLY 532 HA2 -0.05 0.17 0.68 -0.51 4.01 4.31 3hmoA1 GLY 532 HA3 -0.06 0.01 0.28 -0.51 4.01 3.73 3hmoA1 SER 533 H -0.05 0.32 0.23 -0.55 8.46 8.42 3hmoA1 SER 533 HA -0.07 0.14 0.53 -0.75 4.49 4.34 3hmoA1 SER 533 HB2 -0.03 0.05 0.28 -0.04 3.95 4.21 3hmoA1 SER 533 HB3 -0.07 0.04 -0.13 -0.04 3.93 3.73 3hmoA1 GLY 534 H -0.02 0.58 0.30 -0.55 8.43 8.74 3hmoA1 GLY 534 HA2 -0.01 0.14 0.46 -0.51 4.01 4.09 3hmoA1 GLY 534 HA3 -0.03 0.01 0.39 -0.51 4.01 3.87 3hmoA1 GLY 535 H -0.01 0.18 0.14 -0.55 8.43 8.19 3hmoA1 GLY 535 HA2 0.01 0.13 0.65 -0.51 4.01 4.28 3hmoA1 GLY 535 HA3 0.00 -0.03 0.43 -0.51 4.01 3.91 3hmoA1 SER 536 H 0.01 0.31 0.27 -0.55 8.46 8.51 3hmoA1 SER 536 HA 0.04 0.04 0.32 -0.75 4.49 4.13 3hmoA1 SER 536 HB2 0.01 0.06 -0.32 -0.04 3.95 3.66 3hmoA1 SER 536 HB3 -0.02 -0.02 0.29 -0.04 3.93 4.14 3hmoA1 SER 537 H -0.02 0.05 -0.65 -0.55 8.46 7.29 3hmoA1 SER 537 HA -0.11 0.33 0.99 -0.75 4.49 4.94 3hmoA1 SER 537 HB2 -0.07 -0.15 -0.10 -0.04 3.95 3.59 3hmoA1 SER 537 HB3 -0.10 0.09 -0.04 -0.04 3.93 3.83 3hmoA1 LYS 538 H 0.07 0.59 0.30 -0.55 8.42 8.82 3hmoA1 LYS 538 HA -0.13 0.19 0.95 -0.75 4.32 4.58 3hmoA1 LYS 538 HB2 0.15 -0.05 0.04 -0.04 1.87 1.97 3hmoA1 LYS 538 HB3 -0.47 0.07 0.08 -0.04 1.79 1.44 3hmoA1 LYS 538 HG2 0.02 0.08 -0.15 -0.04 1.46 1.37 3hmoA1 LYS 538 HG3 0.23 -0.07 -0.37 -0.04 1.46 1.21 3hmoA1 LYS 538 HD2 0.10 0.03 -0.03 -0.04 1.69 1.75 3hmoA1 LYS 538 HD3 0.12 -0.00 -0.06 -0.04 1.68 1.69 3hmoA1 LYS 538 HE2 0.26 -0.02 -0.10 -0.04 2.99 3.10 3hmoA1 LYS 538 HE3 0.37 -0.01 -0.07 -0.04 2.99 3.24 3hmoA1 VAL 539 H -0.31 0.66 0.23 -0.55 8.24 8.27 3hmoA1 VAL 539 HA -0.07 0.35 1.08 -0.75 4.13 4.74 3hmoA1 VAL 539 HB -0.10 -0.11 0.03 -0.04 2.12 1.89 3hmoA1 VAL 539 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3hmoA1 VAL 539 HG23 -0.06 -0.00 -0.27 -0.04 0.95 0.58 3hmoA1 PHE 540 H 0.14 0.68 0.33 -0.55 8.34 8.93 3hmoA1 PHE 540 HA 0.03 0.10 1.22 -0.75 4.62 5.22 3hmoA1 PHE 540 HB2 0.02 -0.05 0.03 -0.04 3.15 3.11 3hmoA1 PHE 540 HB3 0.02 0.12 -0.07 -0.04 3.06 3.08 3hmoA1 PHE 540 HD2 0.05 0.06 -0.17 -0.04 7.28 7.19 3hmoA1 PHE 540 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.27 3hmoA1 PHE 540 HZ -0.01 0.00 -0.08 -0.04 7.32 7.19 3hmoA1 GLN 541 H 0.14 0.59 0.39 -0.55 8.47 9.05 3hmoA1 GLN 541 HA 0.10 0.26 1.02 -0.75 4.36 4.98 3hmoA1 GLN 541 HB2 0.08 -0.02 0.25 -0.04 2.15 2.42 3hmoA1 GLN 541 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 3hmoA1 GLN 541 HG2 0.05 0.05 0.07 -0.04 2.40 2.52 3hmoA1 GLN 541 HG3 0.05 -0.05 0.01 -0.04 2.39 2.36 3hmoA1 GLN 541 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 3hmoA1 GLN 541 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 3hmoA1 VAL 542 H 0.11 0.74 0.39 -0.55 8.24 8.94 3hmoA1 VAL 542 HA 0.08 0.18 1.04 -0.75 4.13 4.68 3hmoA1 VAL 542 HB 0.13 0.03 -0.22 -0.04 2.12 2.02 3hmoA1 VAL 542 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.50 3hmoA1 VAL 542 HG23 0.03 0.01 -0.28 -0.04 0.95 0.67 3hmoA1 LEU 543 H 0.11 0.64 0.29 -0.55 8.37 8.86 3hmoA1 LEU 543 HA 0.16 0.35 0.82 -0.75 4.35 4.92 3hmoA1 LEU 543 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 3hmoA1 LEU 543 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 3hmoA1 LEU 543 HG 0.05 -0.08 -0.27 -0.04 1.64 1.31 3hmoA1 LEU 543 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 3hmoA1 LEU 543 HD23 0.03 0.05 -0.25 -0.04 0.89 0.68 3hmoA1 ASN 544 H 0.22 0.43 0.19 -0.55 8.53 8.82 3hmoA1 ASN 544 HA -0.16 0.28 0.83 -0.75 4.76 4.96 3hmoA1 ASN 544 HB2 -0.25 -0.01 0.16 -0.04 2.88 2.74 3hmoA1 ASN 544 HB3 0.17 0.10 0.03 -0.04 2.79 3.04 3hmoA1 ASN 544 HD21 0.11 0.03 -0.03 -0.04 7.03 7.11 3hmoA1 ASN 544 HD22 0.07 0.09 -0.02 -0.04 7.74 7.84 3hmoA1 GLU 545 H -0.18 0.21 0.19 -0.55 8.60 8.27 3hmoA1 GLU 545 HA -0.07 0.11 0.40 -0.75 4.29 3.97 3hmoA1 GLU 545 HB2 -0.09 -0.05 0.14 -0.04 2.09 2.06 3hmoA1 GLU 545 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 3hmoA1 GLU 545 HG2 -0.09 0.02 0.07 -0.04 2.34 2.30 3hmoA1 GLU 545 HG3 -0.11 0.04 0.11 -0.04 2.34 2.34 3hmoA1 LYS 546 H -0.02 0.02 -0.24 -0.55 8.42 7.63 3hmoA1 LYS 546 HA -0.01 0.18 0.55 -0.75 4.32 4.29 3hmoA1 LYS 546 HB2 0.01 -0.07 0.01 -0.04 1.87 1.79 3hmoA1 LYS 546 HB3 -0.00 0.06 0.12 -0.04 1.79 1.92 3hmoA1 LYS 546 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 3hmoA1 LYS 546 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.29 3hmoA1 LYS 546 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3hmoA1 LYS 546 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 3hmoA1 LYS 546 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3hmoA1 LYS 546 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 3hmoA1 LYS 547 H 0.01 0.62 -0.55 -0.55 8.42 7.95 3hmoA1 LYS 547 HA 0.02 0.06 0.22 -0.75 4.32 3.87 3hmoA1 LYS 547 HB2 0.00 0.15 0.13 -0.04 1.87 2.11 3hmoA1 LYS 547 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 3hmoA1 LYS 547 HG2 -0.00 0.03 -0.30 -0.04 1.46 1.14 3hmoA1 LYS 547 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 3hmoA1 LYS 547 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 3hmoA1 LYS 547 HD3 0.00 0.12 -0.03 -0.04 1.68 1.74 3hmoA1 LYS 547 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 3hmoA1 LYS 547 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3hmoA1 GLN 548 H 0.06 -0.08 -0.25 -0.55 8.47 7.65 3hmoA1 GLN 548 HA -0.05 0.18 0.78 -0.75 4.36 4.51 3hmoA1 GLN 548 HB2 0.16 -0.13 0.03 -0.04 2.15 2.17 3hmoA1 GLN 548 HB3 -0.17 0.10 -0.02 -0.04 2.02 1.89 3hmoA1 GLN 548 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.37 3hmoA1 GLN 548 HG3 0.01 0.03 -0.21 -0.04 2.39 2.17 3hmoA1 GLN 548 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3hmoA1 GLN 548 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 3hmoA1 ILE 549 H -0.17 0.13 0.18 -0.55 8.25 7.83 3hmoA1 ILE 549 HA 0.00 0.30 0.68 -0.75 4.18 4.41 3hmoA1 ILE 549 HB -0.04 0.01 0.09 -0.04 1.89 1.90 3hmoA1 ILE 549 HG12 -0.00 0.00 -0.01 -0.04 1.49 1.44 3hmoA1 ILE 549 HG13 0.02 0.08 0.05 -0.04 1.21 1.33 3hmoA1 ILE 549 HG23 -0.11 -0.02 0.00 -0.04 0.93 0.76 3hmoA1 ILE 549 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 3hmoA1 TYR 550 H 0.12 0.70 0.45 -0.55 8.29 9.02 3hmoA1 TYR 550 HA 0.05 0.10 0.71 -0.75 4.56 4.66 3hmoA1 TYR 550 HB2 -0.04 -0.08 -0.13 -0.04 3.06 2.77 3hmoA1 TYR 550 HB3 -0.01 0.09 0.01 -0.04 2.98 3.02 3hmoA1 TYR 550 HD2 0.08 0.06 -0.26 -0.04 7.15 6.99 3hmoA1 TYR 550 HE2 -0.64 -0.08 -0.14 -0.04 6.85 5.96 3hmoA1 ALA 551 H 0.18 0.72 0.14 -0.55 8.40 8.90 3hmoA1 ALA 551 HA 0.10 0.35 1.06 -0.75 4.34 5.10 3hmoA1 ALA 551 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.39 3hmoA1 ILE 552 H 0.13 0.59 0.23 -0.55 8.25 8.65 3hmoA1 ILE 552 HA 0.06 0.47 1.13 -0.75 4.18 5.08 3hmoA1 ILE 552 HB 0.13 -0.04 0.04 -0.04 1.89 1.98 3hmoA1 ILE 552 HG12 -0.21 0.05 -0.17 -0.04 1.49 1.12 3hmoA1 ILE 552 HG13 -0.19 -0.03 -0.29 -0.04 1.21 0.66 3hmoA1 ILE 552 HG23 0.19 -0.03 -0.32 -0.04 0.93 0.74 3hmoA1 ILE 552 HD13 -0.47 -0.01 -0.22 -0.04 0.88 0.14 3hmoA1 LYS 553 H 0.09 0.54 0.25 -0.55 8.42 8.74 3hmoA1 LYS 553 HA 0.07 0.21 1.02 -0.75 4.32 4.87 3hmoA1 LYS 553 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 3hmoA1 LYS 553 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 3hmoA1 LYS 553 HG2 -0.06 -0.03 -0.37 -0.04 1.46 0.95 3hmoA1 LYS 553 HG3 -0.05 0.05 -0.12 -0.04 1.46 1.31 3hmoA1 LYS 553 HD2 -0.08 -0.00 -0.11 -0.04 1.69 1.45 3hmoA1 LYS 553 HD3 -0.10 0.00 -0.09 -0.04 1.68 1.45 3hmoA1 LYS 553 HE2 -0.20 -0.02 -0.15 -0.04 2.99 2.58 3hmoA1 LYS 553 HE3 -0.14 -0.00 -0.16 -0.04 2.99 2.64 3hmoA1 TYR 554 H 0.23 0.81 0.37 -0.55 8.29 9.16 3hmoA1 TYR 554 HA 0.00 0.31 1.04 -0.75 4.56 5.15 3hmoA1 TYR 554 HB2 0.40 -0.02 0.03 -0.04 3.06 3.43 3hmoA1 TYR 554 HB3 0.25 -0.02 0.16 -0.04 2.98 3.33 3hmoA1 TYR 554 HD2 -0.40 -0.03 -0.06 -0.04 7.15 6.63 3hmoA1 TYR 554 HE2 -0.09 -0.03 -0.09 -0.04 6.85 6.60 3hmoA1 VAL 555 H -0.43 0.73 0.41 -0.55 8.24 8.40 3hmoA1 VAL 555 HA -0.43 0.22 0.96 -0.75 4.13 4.13 3hmoA1 VAL 555 HB -0.22 -0.11 0.10 -0.04 2.12 1.85 3hmoA1 VAL 555 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 3hmoA1 VAL 555 HG23 -0.24 0.01 -0.22 -0.04 0.95 0.46 3hmoA1 ASN 556 H -0.38 0.58 0.27 -0.55 8.53 8.45 3hmoA1 ASN 556 HA -0.17 0.16 1.02 -0.75 4.76 5.01 3hmoA1 ASN 556 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 3hmoA1 ASN 556 HB3 -0.05 0.06 0.28 -0.04 2.79 3.04 3hmoA1 ASN 556 HD21 0.11 -0.01 0.05 -0.04 7.03 7.13 3hmoA1 ASN 556 HD22 0.22 0.02 0.06 -0.04 7.74 8.01 3hmoA1 LEU 557 H -0.01 0.74 0.25 -0.55 8.37 8.80 3hmoA1 LEU 557 HA 0.03 0.11 0.51 -0.75 4.35 4.25 3hmoA1 LEU 557 HB2 -0.01 0.09 -0.28 -0.04 1.64 1.40 3hmoA1 LEU 557 HB3 -0.00 0.01 0.03 -0.04 1.64 1.63 3hmoA1 LEU 557 HG -0.03 -0.04 -0.35 -0.04 1.64 1.18 3hmoA1 LEU 557 HD13 -0.03 -0.01 -0.28 -0.04 0.93 0.58 3hmoA1 LEU 557 HD23 0.14 -0.00 -0.20 -0.04 0.89 0.79 3hmoA1 GLU 558 H 0.02 0.10 -0.12 -0.55 8.60 8.06 3hmoA1 GLU 558 HA 0.01 0.15 0.15 -0.75 4.29 3.85 3hmoA1 GLU 558 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 3hmoA1 GLU 558 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 3hmoA1 GLU 558 HG2 0.04 0.02 0.08 -0.04 2.34 2.43 3hmoA1 GLU 558 HG3 0.05 0.04 0.18 -0.04 2.34 2.58 3hmoA1 GLU 559 H 0.01 0.07 -0.27 -0.55 8.60 7.86 3hmoA1 GLU 559 HA -0.00 0.23 0.89 -0.75 4.29 4.65 3hmoA1 GLU 559 HB2 0.01 -0.00 -0.00 -0.04 2.09 2.05 3hmoA1 GLU 559 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 3hmoA1 GLU 559 HG2 0.01 0.06 -0.01 -0.04 2.34 2.35 3hmoA1 GLU 559 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.10 3hmoA1 ALA 560 H -0.02 0.48 -0.17 -0.55 8.40 8.15 3hmoA1 ALA 560 HA -0.06 0.01 0.51 -0.75 4.34 4.04 3hmoA1 ALA 560 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 3hmoA1 ASP 561 H -0.09 0.08 0.20 -0.55 8.40 8.05 3hmoA1 ASP 561 HA -0.05 0.25 0.66 -0.75 4.63 4.73 3hmoA1 ASP 561 HB2 -0.05 -0.09 0.21 -0.04 2.71 2.73 3hmoA1 ASP 561 HB3 -0.04 0.16 0.13 -0.04 2.70 2.90 3hmoA1 ASN 562 H -0.05 0.20 0.17 -0.55 8.53 8.31 3hmoA1 ASN 562 HA -0.07 0.13 0.34 -0.75 4.76 4.42 3hmoA1 ASN 562 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.92 3hmoA1 ASN 562 HB3 -0.04 0.05 0.03 -0.04 2.79 2.80 3hmoA1 ASN 562 HD21 -0.02 0.05 0.04 -0.04 7.03 7.05 3hmoA1 ASN 562 HD22 -0.03 -0.00 0.06 -0.04 7.74 7.73 3hmoA1 GLN 563 H -0.06 0.08 -0.10 -0.55 8.47 7.84 3hmoA1 GLN 563 HA -0.06 0.13 0.49 -0.75 4.36 4.17 3hmoA1 GLN 563 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 3hmoA1 GLN 563 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 3hmoA1 GLN 563 HG2 -0.05 0.02 -0.08 -0.04 2.40 2.25 3hmoA1 GLN 563 HG3 -0.04 0.03 0.04 -0.04 2.39 2.39 3hmoA1 GLN 563 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.93 3hmoA1 GLN 563 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 3hmoA1 THR 564 H -0.14 0.05 -0.28 -0.55 8.28 7.36 3hmoA1 THR 564 HA -0.26 0.05 0.46 -0.75 4.39 3.89 3hmoA1 THR 564 HB -0.25 0.08 0.14 -0.04 4.32 4.25 3hmoA1 THR 564 HG23 -0.68 0.01 -0.09 -0.04 1.22 0.42 3hmoA1 LEU 565 H -0.23 0.61 -0.11 -0.55 8.37 8.09 3hmoA1 LEU 565 HA -0.29 0.01 0.39 -0.75 4.35 3.71 3hmoA1 LEU 565 HB2 -0.10 0.06 0.09 -0.04 1.64 1.64 3hmoA1 LEU 565 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 3hmoA1 LEU 565 HG -0.14 0.10 -0.14 -0.04 1.64 1.42 3hmoA1 LEU 565 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 3hmoA1 LEU 565 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 3hmoA1 ASP 566 H -0.10 0.54 -0.21 -0.55 8.40 8.08 3hmoA1 ASP 566 HA -0.03 0.01 0.43 -0.75 4.63 4.29 3hmoA1 ASP 566 HB2 -0.05 0.12 0.19 -0.04 2.71 2.93 3hmoA1 ASP 566 HB3 -0.02 -0.01 -0.00 -0.04 2.70 2.62 3hmoA1 SER 567 H -0.09 0.44 -0.19 -0.55 8.46 8.07 3hmoA1 SER 567 HA 0.03 0.06 0.39 -0.75 4.49 4.22 3hmoA1 SER 567 HB2 0.03 0.24 -0.01 -0.04 3.95 4.18 3hmoA1 SER 567 HB3 -0.03 0.09 0.15 -0.04 3.93 4.10 3hmoA1 TYR 568 H 0.02 0.47 -0.18 -0.55 8.29 8.04 3hmoA1 TYR 568 HA -0.06 -0.03 0.45 -0.75 4.56 4.17 3hmoA1 TYR 568 HB2 -0.05 0.17 0.15 -0.04 3.06 3.29 3hmoA1 TYR 568 HB3 -0.07 -0.04 -0.05 -0.04 2.98 2.78 3hmoA1 TYR 568 HD2 -0.06 -0.08 -0.09 -0.04 7.15 6.88 3hmoA1 TYR 568 HE2 -0.06 -0.05 -0.02 -0.04 6.85 6.68 3hmoA1 ARG 569 H 0.06 0.62 -0.06 -0.55 8.46 8.52 3hmoA1 ARG 569 HA -0.01 0.02 0.47 -0.75 4.34 4.06 3hmoA1 ARG 569 HB2 0.01 0.13 0.11 -0.04 1.90 2.11 3hmoA1 ARG 569 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.70 3hmoA1 ARG 569 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 3hmoA1 ARG 569 HG3 0.02 0.04 0.03 -0.04 1.67 1.71 3hmoA1 ARG 569 HD2 -0.01 0.02 -0.16 -0.04 3.22 3.03 3hmoA1 ARG 569 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 3hmoA1 ASN 570 H 0.04 0.51 -0.24 -0.55 8.53 8.29 3hmoA1 ASN 570 HA 0.05 0.03 0.47 -0.75 4.76 4.56 3hmoA1 ASN 570 HB2 0.06 0.18 0.13 -0.04 2.88 3.21 3hmoA1 ASN 570 HB3 0.09 0.07 0.11 -0.04 2.79 3.02 3hmoA1 ASN 570 HD21 0.20 0.02 -0.00 -0.04 7.03 7.21 3hmoA1 ASN 570 HD22 0.06 -0.02 0.03 -0.04 7.74 7.76 3hmoA1 GLU 571 H 0.06 0.56 -0.13 -0.55 8.60 8.54 3hmoA1 GLU 571 HA 0.13 0.03 0.44 -0.75 4.29 4.14 3hmoA1 GLU 571 HB2 0.01 -0.06 0.09 -0.04 2.09 2.08 3hmoA1 GLU 571 HB3 -0.04 0.13 0.13 -0.04 1.99 2.17 3hmoA1 GLU 571 HG2 -0.17 0.09 -0.11 -0.04 2.34 2.11 3hmoA1 GLU 571 HG3 -0.19 -0.00 0.01 -0.04 2.34 2.12 3hmoA1 ILE 572 H -0.06 0.54 -0.17 -0.55 8.25 8.00 3hmoA1 ILE 572 HA -0.21 0.02 0.45 -0.75 4.18 3.68 3hmoA1 ILE 572 HB -0.18 0.08 0.14 -0.04 1.89 1.89 3hmoA1 ILE 572 HG12 -0.28 -0.05 -0.02 -0.04 1.49 1.11 3hmoA1 ILE 572 HG13 -0.16 0.11 0.06 -0.04 1.21 1.18 3hmoA1 ILE 572 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.02 3hmoA1 ILE 572 HD13 -0.17 -0.03 -0.11 -0.04 0.88 0.53 3hmoA1 ALA 573 H -0.06 0.58 -0.23 -0.55 8.40 8.14 3hmoA1 ALA 573 HA -0.06 0.00 0.40 -0.75 4.34 3.93 3hmoA1 ALA 573 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 3hmoA1 TYR 574 H 0.13 0.56 -0.09 -0.55 8.29 8.34 3hmoA1 TYR 574 HA 0.06 0.05 0.53 -0.75 4.56 4.44 3hmoA1 TYR 574 HB2 0.19 0.05 0.15 -0.04 3.06 3.41 3hmoA1 TYR 574 HB3 0.33 -0.03 -0.03 -0.04 2.98 3.20 3hmoA1 TYR 574 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 3hmoA1 TYR 574 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 3hmoA1 LEU 575 H 0.08 0.66 -0.07 -0.55 8.37 8.49 3hmoA1 LEU 575 HA 0.09 -0.01 0.37 -0.75 4.35 4.05 3hmoA1 LEU 575 HB2 -0.41 -0.05 0.08 -0.04 1.64 1.22 3hmoA1 LEU 575 HB3 -0.16 0.08 0.14 -0.04 1.64 1.66 3hmoA1 LEU 575 HG -0.12 -0.01 -0.22 -0.04 1.64 1.26 3hmoA1 LEU 575 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.66 3hmoA1 LEU 575 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.53 3hmoA1 ASN 576 H -0.02 0.51 -0.31 -0.55 8.53 8.17 3hmoA1 ASN 576 HA 0.02 0.03 0.38 -0.75 4.76 4.43 3hmoA1 ASN 576 HB2 -0.01 0.09 0.10 -0.04 2.88 3.03 3hmoA1 ASN 576 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 3hmoA1 ASN 576 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.02 3hmoA1 ASN 576 HD22 0.08 0.00 -0.05 -0.04 7.74 7.73 3hmoA1 LYS 577 H 0.03 0.40 -0.16 -0.55 8.42 8.15 3hmoA1 LYS 577 HA 0.03 0.04 0.55 -0.75 4.32 4.19 3hmoA1 LYS 577 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.91 3hmoA1 LYS 577 HB3 -0.02 0.06 0.21 -0.04 1.79 2.00 3hmoA1 LYS 577 HG2 0.04 -0.01 -0.21 -0.04 1.46 1.24 3hmoA1 LYS 577 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 3hmoA1 LYS 577 HD2 -0.09 -0.03 -0.00 -0.04 1.69 1.52 3hmoA1 LYS 577 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.58 3hmoA1 LYS 577 HE2 -0.10 -0.00 -0.05 -0.04 2.99 2.79 3hmoA1 LYS 577 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 3hmoA1 LEU 578 H 0.13 0.75 0.05 -0.55 8.37 8.75 3hmoA1 LEU 578 HA 0.09 0.03 0.26 -0.75 4.35 3.98 3hmoA1 LEU 578 HB2 0.22 0.17 0.06 -0.04 1.64 2.05 3hmoA1 LEU 578 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 3hmoA1 LEU 578 HG -0.38 0.01 -0.05 -0.04 1.64 1.19 3hmoA1 LEU 578 HD13 -0.17 0.02 -0.01 -0.04 0.93 0.72 3hmoA1 LEU 578 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.46 3hmoA1 GLN 579 H 0.08 0.34 -0.45 -0.55 8.47 7.90 3hmoA1 GLN 579 HA 0.07 0.09 0.41 -0.75 4.36 4.17 3hmoA1 GLN 579 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 3hmoA1 GLN 579 HB3 0.02 0.14 0.10 -0.04 2.02 2.24 3hmoA1 GLN 579 HG2 0.02 0.24 0.01 -0.04 2.40 2.63 3hmoA1 GLN 579 HG3 -0.01 -0.05 -0.16 -0.04 2.39 2.12 3hmoA1 GLN 579 HE21 -0.02 0.36 0.18 -0.04 6.97 7.45 3hmoA1 GLN 579 HE22 0.01 0.15 0.17 -0.04 7.69 7.98 3hmoA1 GLN 580 H 0.00 0.34 -0.27 -0.55 8.47 8.00 3hmoA1 GLN 580 HA -0.06 0.06 0.54 -0.75 4.36 4.15 3hmoA1 GLN 580 HB2 -0.25 0.14 0.06 -0.04 2.15 2.06 3hmoA1 GLN 580 HB3 -0.19 -0.07 0.08 -0.04 2.02 1.80 3hmoA1 GLN 580 HG2 -0.05 -0.06 0.05 -0.04 2.40 2.29 3hmoA1 GLN 580 HG3 -0.03 0.01 0.03 -0.04 2.39 2.36 3hmoA1 GLN 580 HE21 -0.02 -0.05 0.03 -0.04 6.97 6.89 3hmoA1 GLN 580 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.60 3hmoA1 HIS 581 H 0.09 0.40 -0.39 -0.55 8.41 7.96 3hmoA1 HIS 581 HA 0.03 0.11 0.69 -0.75 4.63 4.70 3hmoA1 HIS 581 HB2 0.01 0.18 0.10 -0.04 3.26 3.51 3hmoA1 HIS 581 HB3 0.08 -0.06 0.07 -0.04 3.20 3.24 3hmoA1 HIS 581 HD2 0.09 -0.03 -0.01 -0.04 6.97 6.98 3hmoA1 HIS 581 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 3hmoA1 SER 582 H 0.07 0.37 -0.09 -0.55 8.46 8.27 3hmoA1 SER 582 HA 0.04 0.07 0.53 -0.75 4.49 4.38 3hmoA1 SER 582 HB2 0.06 0.16 -0.13 -0.04 3.95 4.00 3hmoA1 SER 582 HB3 0.06 0.02 -0.04 -0.04 3.93 3.93 3hmoA1 ASP 583 H 0.02 0.16 0.09 -0.55 8.40 8.12 3hmoA1 ASP 583 HA 0.01 0.29 0.75 -0.75 4.63 4.93 3hmoA1 ASP 583 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 3hmoA1 ASP 583 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 3hmoA1 LYS 584 H 0.03 0.04 -0.31 -0.55 8.42 7.61 3hmoA1 LYS 584 HA 0.02 0.25 0.79 -0.75 4.32 4.62 3hmoA1 LYS 584 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 3hmoA1 LYS 584 HB3 0.02 0.09 0.25 -0.04 1.79 2.11 3hmoA1 LYS 584 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.33 3hmoA1 LYS 584 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 3hmoA1 LYS 584 HD2 -0.02 0.10 0.07 -0.04 1.69 1.80 3hmoA1 LYS 584 HD3 -0.00 0.06 -0.32 -0.04 1.68 1.38 3hmoA1 LYS 584 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3hmoA1 LYS 584 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hmoA1 ILE 585 H 0.04 0.31 -0.36 -0.55 8.25 7.69 3hmoA1 ILE 585 HA 0.08 0.10 0.84 -0.75 4.18 4.44 3hmoA1 ILE 585 HB 0.08 0.20 0.09 -0.04 1.89 2.22 3hmoA1 ILE 585 HG12 0.25 -0.02 -0.01 -0.04 1.49 1.67 3hmoA1 ILE 585 HG13 0.09 -0.14 -0.24 -0.04 1.21 0.88 3hmoA1 ILE 585 HG23 0.16 0.04 -0.17 -0.04 0.93 0.91 3hmoA1 ILE 585 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 3hmoA1 ILE 586 H -0.01 0.54 0.04 -0.55 8.25 8.26 3hmoA1 ILE 586 HA -0.03 -0.04 0.24 -0.75 4.18 3.60 3hmoA1 ILE 586 HB -0.05 0.02 -0.08 -0.04 1.89 1.74 3hmoA1 ILE 586 HG12 -0.04 -0.03 -0.07 -0.04 1.49 1.31 3hmoA1 ILE 586 HG13 -0.04 0.03 -0.06 -0.04 1.21 1.10 3hmoA1 ILE 586 HG23 -0.11 0.01 -0.09 -0.04 0.93 0.70 3hmoA1 ILE 586 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 3hmoA1 ARG 587 H -0.07 0.03 0.16 -0.55 8.46 8.03 3hmoA1 ARG 587 HA -0.16 0.20 0.66 -0.75 4.34 4.30 3hmoA1 ARG 587 HB2 -0.21 -0.08 0.18 -0.04 1.90 1.75 3hmoA1 ARG 587 HB3 -0.87 -0.05 -0.07 -0.04 1.80 0.78 3hmoA1 ARG 587 HG2 -0.15 0.11 0.03 -0.04 1.67 1.61 3hmoA1 ARG 587 HG3 -0.09 0.04 0.04 -0.04 1.67 1.61 3hmoA1 ARG 587 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.15 3hmoA1 ARG 587 HD3 -0.11 -0.08 -0.02 -0.04 3.22 2.98 3hmoA1 LEU 588 H -0.14 0.30 0.13 -0.55 8.37 8.12 3hmoA1 LEU 588 HA -0.06 0.13 0.85 -0.75 4.35 4.51 3hmoA1 LEU 588 HB2 -0.07 0.03 -0.05 -0.04 1.64 1.51 3hmoA1 LEU 588 HB3 -0.03 0.05 0.09 -0.04 1.64 1.71 3hmoA1 LEU 588 HG 0.13 -0.03 -0.25 -0.04 1.64 1.44 3hmoA1 LEU 588 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 3hmoA1 LEU 588 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 3hmoA1 TYR 589 H 0.08 0.60 0.25 -0.55 8.29 8.67 3hmoA1 TYR 589 HA 0.06 0.09 0.50 -0.75 4.56 4.46 3hmoA1 TYR 589 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 3hmoA1 TYR 589 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.86 3hmoA1 TYR 589 HD2 0.15 0.03 -0.20 -0.04 7.15 7.09 3hmoA1 TYR 589 HE2 0.14 -0.03 -0.08 -0.04 6.85 6.83 3hmoA1 ASP 590 H 0.15 0.39 0.19 -0.55 8.40 8.59 3hmoA1 ASP 590 HA 0.06 0.14 0.51 -0.75 4.63 4.59 3hmoA1 ASP 590 HB2 0.07 0.03 -0.45 -0.04 2.71 2.32 3hmoA1 ASP 590 HB3 0.05 -0.08 -0.15 -0.04 2.70 2.47 3hmoA1 TYR 591 H -0.21 0.30 0.19 -0.55 8.29 8.01 3hmoA1 TYR 591 HA 0.07 0.11 0.53 -0.75 4.56 4.51 3hmoA1 TYR 591 HB2 0.05 0.09 0.11 -0.04 3.06 3.27 3hmoA1 TYR 591 HB3 0.03 0.05 0.08 -0.04 2.98 3.10 3hmoA1 TYR 591 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.79 3hmoA1 TYR 591 HE2 0.00 0.03 -0.07 -0.04 6.85 6.76 3hmoA1 GLU 592 H 0.27 0.58 0.33 -0.55 8.60 9.23 3hmoA1 GLU 592 HA 0.08 0.16 0.92 -0.75 4.29 4.69 3hmoA1 GLU 592 HB2 0.18 -0.11 0.05 -0.04 2.09 2.17 3hmoA1 GLU 592 HB3 0.42 0.00 0.19 -0.04 1.99 2.56 3hmoA1 GLU 592 HG2 0.30 0.01 -0.17 -0.04 2.34 2.44 3hmoA1 GLU 592 HG3 0.13 0.05 0.06 -0.04 2.34 2.53 3hmoA1 ILE 593 H 0.07 0.25 0.13 -0.55 8.25 8.15 3hmoA1 ILE 593 HA 0.00 0.25 1.13 -0.75 4.18 4.81 3hmoA1 ILE 593 HB 0.17 0.00 -0.11 -0.04 1.89 1.91 3hmoA1 ILE 593 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 3hmoA1 ILE 593 HG13 -0.00 0.10 0.03 -0.04 1.21 1.30 3hmoA1 ILE 593 HG23 0.16 -0.00 0.04 -0.04 0.93 1.09 3hmoA1 ILE 593 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3hmoA1 THR 594 H -0.33 0.59 0.32 -0.55 8.28 8.31 3hmoA1 THR 594 HA -0.12 0.23 0.83 -0.75 4.39 4.57 3hmoA1 THR 594 HB -0.19 -0.03 0.22 -0.04 4.32 4.28 3hmoA1 THR 594 HG23 -0.28 0.03 -0.11 -0.04 1.22 0.82 3hmoA1 ASP 595 H -0.10 0.16 0.16 -0.55 8.40 8.07 3hmoA1 ASP 595 HA -0.06 0.16 0.45 -0.75 4.63 4.43 3hmoA1 ASP 595 HB2 -0.04 -0.04 0.10 -0.04 2.71 2.69 3hmoA1 ASP 595 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 3hmoA1 GLN 596 H -0.17 -0.06 -0.26 -0.55 8.47 7.43 3hmoA1 GLN 596 HA 0.01 0.19 0.69 -0.75 4.36 4.50 3hmoA1 GLN 596 HB2 0.04 -0.04 0.07 -0.04 2.15 2.18 3hmoA1 GLN 596 HB3 0.18 0.02 -0.01 -0.04 2.02 2.16 3hmoA1 GLN 596 HG2 0.08 0.03 -0.01 -0.04 2.40 2.47 3hmoA1 GLN 596 HG3 0.05 0.05 -0.02 -0.04 2.39 2.43 3hmoA1 GLN 596 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 3hmoA1 GLN 596 HE22 0.01 0.11 -0.18 -0.04 7.69 7.58 3hmoA1 TYR 597 H -0.37 0.07 0.02 -0.55 8.29 7.46 3hmoA1 TYR 597 HA -0.14 0.25 1.00 -0.75 4.56 4.92 3hmoA1 TYR 597 HB2 -0.15 0.11 0.07 -0.04 3.06 3.05 3hmoA1 TYR 597 HB3 0.07 0.00 -0.17 -0.04 2.98 2.84 3hmoA1 TYR 597 HD2 -0.09 0.02 -0.30 -0.04 7.15 6.74 3hmoA1 TYR 597 HE2 0.20 0.01 -0.07 -0.04 6.85 6.95 3hmoA1 ILE 598 H -0.15 0.67 0.42 -0.55 8.25 8.64 3hmoA1 ILE 598 HA 0.06 0.28 0.99 -0.75 4.18 4.75 3hmoA1 ILE 598 HB -0.10 -0.08 0.11 -0.04 1.89 1.78 3hmoA1 ILE 598 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.48 3hmoA1 ILE 598 HG13 -0.04 -0.06 -0.22 -0.04 1.21 0.85 3hmoA1 ILE 598 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3hmoA1 ILE 598 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 3hmoA1 TYR 599 H 0.28 0.67 0.35 -0.55 8.29 9.04 3hmoA1 TYR 599 HA 0.16 0.32 0.92 -0.75 4.56 5.21 3hmoA1 TYR 599 HB2 0.17 -0.11 0.17 -0.04 3.06 3.26 3hmoA1 TYR 599 HB3 0.08 0.01 -0.10 -0.04 2.98 2.93 3hmoA1 TYR 599 HD2 0.19 0.00 -0.05 -0.04 7.15 7.26 3hmoA1 TYR 599 HE2 -0.44 -0.02 -0.05 -0.04 6.85 6.30 3hmoA1 MET 600 H 0.18 0.60 0.23 -0.55 8.47 8.93 3hmoA1 MET 600 HA 0.16 0.19 1.08 -0.75 4.52 5.20 3hmoA1 MET 600 HB2 0.02 -0.04 0.17 -0.04 2.15 2.26 3hmoA1 MET 600 HB3 0.02 0.06 -0.02 -0.04 2.03 2.05 3hmoA1 MET 600 HG2 -0.04 0.05 -0.03 -0.04 2.63 2.57 3hmoA1 MET 600 HG3 0.02 -0.07 -0.37 -0.04 2.56 2.10 3hmoA1 MET 600 HE3 -0.11 -0.01 -0.14 -0.04 2.10 1.80 3hmoA1 VAL 601 H 0.09 0.62 0.24 -0.55 8.24 8.64 3hmoA1 VAL 601 HA -0.04 0.16 0.84 -0.75 4.13 4.33 3hmoA1 VAL 601 HB -0.00 -0.09 0.14 -0.04 2.12 2.13 3hmoA1 VAL 601 HG13 -0.37 0.00 -0.17 -0.04 0.97 0.39 3hmoA1 VAL 601 HG23 -0.26 -0.00 -0.19 -0.04 0.95 0.46 3hmoA1 MET 602 H 0.13 0.80 0.41 -0.55 8.47 9.26 3hmoA1 MET 602 HA 0.13 0.22 1.08 -0.75 4.52 5.19 3hmoA1 MET 602 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 3hmoA1 MET 602 HB3 0.02 0.07 0.10 -0.04 2.03 2.17 3hmoA1 MET 602 HG2 -0.00 0.03 -0.21 -0.04 2.63 2.41 3hmoA1 MET 602 HG3 0.04 -0.04 -0.42 -0.04 2.56 2.10 3hmoA1 MET 602 HE3 -0.08 0.02 -0.10 -0.04 2.10 1.90 3hmoA1 GLU 603 H 0.09 0.41 0.27 -0.55 8.60 8.82 3hmoA1 GLU 603 HA 0.38 0.07 0.57 -0.75 4.29 4.56 3hmoA1 GLU 603 HB2 0.18 0.04 0.12 -0.04 2.09 2.39 3hmoA1 GLU 603 HB3 0.16 0.01 0.18 -0.04 1.99 2.29 3hmoA1 GLU 603 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 3hmoA1 GLU 603 HG3 0.04 0.05 -0.36 -0.04 2.34 2.04 3hmoA1 CYS 604 H 0.02 0.20 0.17 -0.55 8.50 8.33 3hmoA1 CYS 604 HA 0.04 0.10 0.64 -0.75 4.58 4.60 3hmoA1 CYS 604 HB2 -0.00 -0.06 -0.24 -0.04 2.97 2.63 3hmoA1 CYS 604 HB3 -0.02 0.01 -0.06 -0.04 2.97 2.86 3hmoA1 GLY 605 H 0.01 0.12 0.07 -0.55 8.43 8.09 3hmoA1 GLY 605 HA2 -0.00 0.12 0.86 -0.51 4.01 4.49 3hmoA1 GLY 605 HA3 -0.01 0.02 0.19 -0.51 4.01 3.70 3hmoA1 ASN 606 H -0.02 0.70 0.37 -0.55 8.53 9.04 3hmoA1 ASN 606 HA 0.02 0.11 0.57 -0.75 4.76 4.71 3hmoA1 ASN 606 HB2 -0.01 0.00 0.16 -0.04 2.88 2.99 3hmoA1 ASN 606 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 3hmoA1 ASN 606 HD21 -0.00 -0.13 0.01 -0.04 7.03 6.87 3hmoA1 ASN 606 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 3hmoA1 ILE 607 H -0.01 0.27 0.19 -0.55 8.25 8.16 3hmoA1 ILE 607 HA 0.04 0.10 0.60 -0.75 4.18 4.17 3hmoA1 ILE 607 HB 0.09 0.18 -0.33 -0.04 1.89 1.79 3hmoA1 ILE 607 HG12 0.15 0.11 -0.05 -0.04 1.49 1.66 3hmoA1 ILE 607 HG13 0.09 -0.02 0.09 -0.04 1.21 1.33 3hmoA1 ILE 607 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 3hmoA1 ILE 607 HD13 0.18 0.01 -0.17 -0.04 0.88 0.86 3hmoA1 ASP 608 H 0.05 0.13 0.15 -0.55 8.40 8.19 3hmoA1 ASP 608 HA 0.01 0.15 0.90 -0.75 4.63 4.94 3hmoA1 ASP 608 HB2 0.04 0.18 0.23 -0.04 2.71 3.13 3hmoA1 ASP 608 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 3hmoA1 LEU 609 H 0.06 0.80 0.31 -0.55 8.37 8.99 3hmoA1 LEU 609 HA 0.08 0.06 0.27 -0.75 4.35 4.00 3hmoA1 LEU 609 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 3hmoA1 LEU 609 HB3 0.13 0.22 0.21 -0.04 1.64 2.16 3hmoA1 LEU 609 HG 0.16 -0.02 -0.16 -0.04 1.64 1.58 3hmoA1 LEU 609 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 3hmoA1 LEU 609 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3hmoA1 ASN 610 H 0.13 0.15 -0.34 -0.55 8.53 7.92 3hmoA1 ASN 610 HA 0.22 0.13 0.37 -0.75 4.76 4.73 3hmoA1 ASN 610 HB2 0.12 -0.12 -0.09 -0.04 2.88 2.74 3hmoA1 ASN 610 HB3 0.11 -0.00 -0.00 -0.04 2.79 2.85 3hmoA1 ASN 610 HD21 0.10 0.05 -0.06 -0.04 7.03 7.09 3hmoA1 ASN 610 HD22 0.09 0.00 -0.08 -0.04 7.74 7.70 3hmoA1 SER 611 H 0.13 0.06 -0.20 -0.55 8.46 7.90 3hmoA1 SER 611 HA 0.10 0.08 0.33 -0.75 4.49 4.25 3hmoA1 SER 611 HB2 0.12 0.02 0.05 -0.04 3.95 4.09 3hmoA1 SER 611 HB3 0.09 0.07 -0.01 -0.04 3.93 4.05 3hmoA1 TRP 612 H 0.31 0.33 -0.36 -0.55 7.97 7.71 3hmoA1 TRP 612 HA 0.03 0.06 0.42 -0.75 4.62 4.38 3hmoA1 TRP 612 HB2 0.03 -0.02 -0.05 -0.04 3.23 3.15 3hmoA1 TRP 612 HB3 0.03 0.08 0.02 -0.04 3.23 3.32 3hmoA1 TRP 612 HD1 0.05 -0.01 -0.06 -0.04 7.22 7.16 3hmoA1 TRP 612 HE1 0.08 -0.02 -0.05 -0.04 10.20 10.16 3hmoA1 TRP 612 HE3 0.05 0.09 -0.16 -0.04 7.59 7.53 3hmoA1 TRP 612 HZ2 0.07 -0.05 -0.04 -0.04 7.44 7.38 3hmoA1 TRP 612 HZ3 0.13 0.02 -0.11 -0.04 7.13 7.13 3hmoA1 TRP 612 HH2 0.03 -0.07 -0.07 -0.04 7.19 7.04 3hmoA1 LEU 613 H 0.29 0.52 -0.13 -0.55 8.37 8.50 3hmoA1 LEU 613 HA -0.31 0.03 0.38 -0.75 4.35 3.70 3hmoA1 LEU 613 HB2 0.14 0.03 0.16 -0.04 1.64 1.92 3hmoA1 LEU 613 HB3 -0.23 0.02 -0.08 -0.04 1.64 1.31 3hmoA1 LEU 613 HG 0.37 0.03 0.00 -0.04 1.64 1.99 3hmoA1 LEU 613 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.68 3hmoA1 LEU 613 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 3hmoA1 LYS 614 H 0.07 0.39 -0.27 -0.55 8.42 8.05 3hmoA1 LYS 614 HA 0.07 0.06 0.37 -0.75 4.32 4.08 3hmoA1 LYS 614 HB2 0.06 0.07 0.08 -0.04 1.87 2.04 3hmoA1 LYS 614 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.74 3hmoA1 LYS 614 HG2 0.14 0.01 0.00 -0.04 1.46 1.56 3hmoA1 LYS 614 HG3 0.14 0.07 -0.04 -0.04 1.46 1.60 3hmoA1 LYS 614 HD2 0.06 0.01 -0.02 -0.04 1.69 1.71 3hmoA1 LYS 614 HD3 0.09 -0.06 -0.05 -0.04 1.68 1.62 3hmoA1 LYS 614 HE2 0.09 -0.06 -0.16 -0.04 2.99 2.81 3hmoA1 LYS 614 HE3 0.06 0.05 -0.03 -0.04 2.99 3.03 3hmoA1 LYS 615 H -0.10 0.29 -0.46 -0.55 8.42 7.60 3hmoA1 LYS 615 HA -0.06 0.15 0.77 -0.75 4.32 4.42 3hmoA1 LYS 615 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.87 3hmoA1 LYS 615 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 3hmoA1 LYS 615 HG2 -0.07 0.19 0.10 -0.04 1.46 1.64 3hmoA1 LYS 615 HG3 -0.11 -0.05 0.02 -0.04 1.46 1.28 3hmoA1 LYS 615 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3hmoA1 LYS 615 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3hmoA1 LYS 615 HE2 0.13 -0.03 -0.08 -0.04 2.99 2.97 3hmoA1 LYS 615 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3hmoA1 LYS 616 H -0.21 0.45 -0.46 -0.55 8.42 7.65 3hmoA1 LYS 616 HA -0.29 0.03 0.87 -0.75 4.32 4.18 3hmoA1 LYS 616 HB2 -0.97 0.21 -0.10 -0.04 1.87 0.97 3hmoA1 LYS 616 HB3 -0.60 0.06 0.06 -0.04 1.79 1.28 3hmoA1 LYS 616 HG2 -0.95 -0.09 -0.17 -0.04 1.46 0.21 3hmoA1 LYS 616 HG3 -0.37 0.02 -0.21 -0.04 1.46 0.86 3hmoA1 LYS 616 HD2 -0.36 0.04 0.08 -0.04 1.69 1.41 3hmoA1 LYS 616 HD3 -0.97 -0.03 -0.05 -0.04 1.68 0.59 3hmoA1 LYS 616 HE2 0.04 -0.12 0.04 -0.04 2.99 2.90 3hmoA1 LYS 616 HE3 -0.12 0.20 0.10 -0.04 2.99 3.14 3hmoA1 LYS 617 H -0.13 0.00 0.09 -0.55 8.42 7.83 3hmoA1 LYS 617 HA -0.07 0.09 0.38 -0.75 4.32 3.96 3hmoA1 LYS 617 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 3hmoA1 LYS 617 HB3 -0.05 0.00 0.09 -0.04 1.79 1.79 3hmoA1 LYS 617 HG2 -0.07 0.00 0.10 -0.04 1.46 1.45 3hmoA1 LYS 617 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 3hmoA1 LYS 617 HD2 -0.08 0.08 0.09 -0.04 1.69 1.73 3hmoA1 LYS 617 HD3 -0.15 0.00 0.39 -0.04 1.68 1.87 3hmoA1 LYS 617 HE2 -0.05 -0.02 0.08 -0.04 2.99 2.95 3hmoA1 LYS 617 HE3 -0.12 0.08 0.14 -0.04 2.99 3.04 3hmoA1 SER 618 H -0.12 0.15 -0.06 -0.55 8.46 7.88 3hmoA1 SER 618 HA -0.09 0.20 0.35 -0.75 4.49 4.19 3hmoA1 SER 618 HB2 -0.05 0.05 0.07 -0.04 3.95 3.98 3hmoA1 SER 618 HB3 -0.05 0.14 -0.08 -0.04 3.93 3.90 3hmoA1 ILE 619 H -0.06 0.30 0.11 -0.55 8.25 8.05 3hmoA1 ILE 619 HA 0.00 0.08 0.81 -0.75 4.18 4.32 3hmoA1 ILE 619 HB 0.01 0.18 0.11 -0.04 1.89 2.15 3hmoA1 ILE 619 HG12 0.26 -0.03 -0.05 -0.04 1.49 1.63 3hmoA1 ILE 619 HG13 -0.15 -0.02 -0.11 -0.04 1.21 0.89 3hmoA1 ILE 619 HG23 0.18 0.00 -0.14 -0.04 0.93 0.93 3hmoA1 ILE 619 HD13 -0.19 0.01 -0.12 -0.04 0.88 0.54 3hmoA1 ASP 620 H 0.10 0.12 0.16 -0.55 8.40 8.23 3hmoA1 ASP 620 HA 0.05 0.18 0.60 -0.75 4.63 4.71 3hmoA1 ASP 620 HB2 0.09 0.12 0.17 -0.04 2.71 3.05 3hmoA1 ASP 620 HB3 0.12 -0.08 0.21 -0.04 2.70 2.92 3hmoA1 PRO 621 HA 0.03 0.13 0.44 -0.51 4.44 4.54 3hmoA1 PRO 621 HB2 0.09 0.00 0.03 -0.04 2.28 2.36 3hmoA1 PRO 621 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 3hmoA1 PRO 621 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 3hmoA1 PRO 621 HG3 0.01 0.12 0.14 -0.04 2.03 2.27 3hmoA1 PRO 621 HD2 0.06 0.04 0.26 -0.04 3.68 3.99 3hmoA1 PRO 621 HD3 0.03 0.29 0.32 -0.04 3.65 4.25 3hmoA1 TRP 622 H 0.23 0.08 -0.26 -0.55 7.97 7.46 3hmoA1 TRP 622 HA -0.05 0.18 0.58 -0.75 4.62 4.57 3hmoA1 TRP 622 HB2 -0.04 0.02 0.07 -0.04 3.23 3.25 3hmoA1 TRP 622 HB3 -0.05 -0.04 0.05 -0.04 3.23 3.16 3hmoA1 TRP 622 HD1 -0.05 0.03 0.03 -0.04 7.22 7.19 3hmoA1 TRP 622 HE1 -0.04 0.06 -0.00 -0.04 10.20 10.18 3hmoA1 TRP 622 HE3 -0.06 -0.06 -0.13 -0.04 7.59 7.30 3hmoA1 TRP 622 HZ2 -0.03 0.04 -0.01 -0.04 7.44 7.40 3hmoA1 TRP 622 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.03 3hmoA1 TRP 622 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.15 3hmoA1 GLU 623 H 0.13 0.07 -0.09 -0.55 8.60 8.16 3hmoA1 GLU 623 HA -0.50 0.09 0.46 -0.75 4.29 3.59 3hmoA1 GLU 623 HB2 0.04 -0.07 0.16 -0.04 2.09 2.17 3hmoA1 GLU 623 HB3 -0.10 0.09 0.06 -0.04 1.99 2.00 3hmoA1 GLU 623 HG2 -1.23 -0.01 -0.01 -0.04 2.34 1.05 3hmoA1 GLU 623 HG3 -0.25 0.02 0.05 -0.04 2.34 2.12 3hmoA1 ARG 624 H -0.08 0.53 -0.20 -0.55 8.46 8.15 3hmoA1 ARG 624 HA -0.03 0.02 0.35 -0.75 4.34 3.92 3hmoA1 ARG 624 HB2 0.02 0.05 -0.03 -0.04 1.90 1.90 3hmoA1 ARG 624 HB3 0.01 0.08 0.02 -0.04 1.80 1.87 3hmoA1 ARG 624 HG2 0.04 -0.02 -0.26 -0.04 1.67 1.39 3hmoA1 ARG 624 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 3hmoA1 ARG 624 HD2 -0.13 -0.00 -0.23 -0.04 3.22 2.81 3hmoA1 ARG 624 HD3 -0.05 0.19 -0.19 -0.04 3.22 3.13 3hmoA1 LYS 625 H -0.14 0.32 -0.31 -0.55 8.42 7.74 3hmoA1 LYS 625 HA 0.00 0.03 0.44 -0.75 4.32 4.04 3hmoA1 LYS 625 HB2 -0.21 0.07 0.17 -0.04 1.87 1.86 3hmoA1 LYS 625 HB3 -0.34 0.06 0.14 -0.04 1.79 1.61 3hmoA1 LYS 625 HG2 -0.33 -0.04 -0.08 -0.04 1.46 0.97 3hmoA1 LYS 625 HG3 -1.01 -0.05 0.02 -0.04 1.46 0.37 3hmoA1 LYS 625 HD2 -0.19 -0.08 0.01 -0.04 1.69 1.39 3hmoA1 LYS 625 HD3 -0.29 0.18 0.05 -0.04 1.68 1.58 3hmoA1 LYS 625 HE2 -0.69 -0.02 0.09 -0.04 2.99 2.33 3hmoA1 LYS 625 HE3 -0.17 -0.07 0.04 -0.04 2.99 2.75 3hmoA1 SER 626 H -0.50 0.48 -0.12 -0.55 8.46 7.78 3hmoA1 SER 626 HA -0.30 0.07 0.53 -0.75 4.49 4.04 3hmoA1 SER 626 HB2 -1.11 0.05 0.14 -0.04 3.95 2.99 3hmoA1 SER 626 HB3 -0.65 0.05 0.16 -0.04 3.93 3.45 3hmoA1 TYR 627 H -0.17 0.59 -0.13 -0.55 8.29 8.03 3hmoA1 TYR 627 HA -0.16 -0.04 0.53 -0.75 4.56 4.14 3hmoA1 TYR 627 HB2 -0.06 0.12 0.12 -0.04 3.06 3.21 3hmoA1 TYR 627 HB3 -0.12 -0.07 -0.05 -0.04 2.98 2.70 3hmoA1 TYR 627 HD2 -0.19 -0.01 -0.11 -0.04 7.15 6.80 3hmoA1 TYR 627 HE2 -0.99 0.08 -0.18 -0.04 6.85 5.71 3hmoA1 TRP 628 H 0.27 0.60 -0.14 -0.55 7.97 8.15 3hmoA1 TRP 628 HA -0.05 -0.04 0.41 -0.75 4.62 4.19 3hmoA1 TRP 628 HB2 0.08 0.06 0.12 -0.04 3.23 3.45 3hmoA1 TRP 628 HB3 0.03 0.19 0.15 -0.04 3.23 3.56 3hmoA1 TRP 628 HD1 0.16 0.06 -0.14 -0.04 7.22 7.26 3hmoA1 TRP 628 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 3hmoA1 TRP 628 HE3 -0.03 -0.02 -0.02 -0.04 7.59 7.48 3hmoA1 TRP 628 HZ2 -0.03 0.01 -0.08 -0.04 7.44 7.30 3hmoA1 TRP 628 HZ3 -0.00 0.09 -0.16 -0.04 7.13 7.01 3hmoA1 TRP 628 HH2 -0.00 0.02 -0.22 -0.04 7.19 6.95 3hmoA1 LYS 629 H 0.02 0.52 -0.22 -0.55 8.42 8.19 3hmoA1 LYS 629 HA -0.23 0.02 0.40 -0.75 4.32 3.76 3hmoA1 LYS 629 HB2 -0.11 0.13 0.21 -0.04 1.87 2.06 3hmoA1 LYS 629 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 3hmoA1 LYS 629 HG2 -0.07 -0.01 0.07 -0.04 1.46 1.41 3hmoA1 LYS 629 HG3 -0.06 0.16 0.11 -0.04 1.46 1.63 3hmoA1 LYS 629 HD2 -0.16 -0.07 0.04 -0.04 1.69 1.46 3hmoA1 LYS 629 HD3 -0.09 -0.04 0.03 -0.04 1.68 1.54 3hmoA1 LYS 629 HE2 -0.07 0.21 0.08 -0.04 2.99 3.17 3hmoA1 LYS 629 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 3hmoA1 ASN 630 H -0.09 0.50 -0.09 -0.55 8.53 8.31 3hmoA1 ASN 630 HA -0.07 0.00 0.49 -0.75 4.76 4.43 3hmoA1 ASN 630 HB2 -0.11 0.09 0.25 -0.04 2.88 3.07 3hmoA1 ASN 630 HB3 -0.06 0.18 0.15 -0.04 2.79 3.01 3hmoA1 ASN 630 HD21 -0.06 -0.00 0.08 -0.04 7.03 7.00 3hmoA1 ASN 630 HD22 -0.06 -0.11 0.04 -0.04 7.74 7.57 3hmoA1 MET 631 H -0.23 0.63 -0.11 -0.55 8.47 8.22 3hmoA1 MET 631 HA -0.14 -0.03 0.36 -0.75 4.52 3.95 3hmoA1 MET 631 HB2 -0.39 0.16 0.13 -0.04 2.15 2.01 3hmoA1 MET 631 HB3 -0.39 -0.07 -0.06 -0.04 2.03 1.47 3hmoA1 MET 631 HG2 -1.70 -0.09 -0.05 -0.04 2.63 0.74 3hmoA1 MET 631 HG3 -0.49 0.19 -0.01 -0.04 2.56 2.21 3hmoA1 MET 631 HE3 0.18 0.04 -0.36 -0.04 2.10 1.92 3hmoA1 LEU 632 H -0.51 0.66 -0.11 -0.55 8.37 7.86 3hmoA1 LEU 632 HA -0.36 -0.04 0.48 -0.75 4.35 3.68 3hmoA1 LEU 632 HB2 -0.44 0.18 0.14 -0.04 1.64 1.48 3hmoA1 LEU 632 HB3 -0.33 -0.06 -0.02 -0.04 1.64 1.19 3hmoA1 LEU 632 HG -1.71 0.14 0.02 -0.04 1.64 0.05 3hmoA1 LEU 632 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.27 3hmoA1 LEU 632 HD23 -0.57 -0.03 -0.03 -0.04 0.89 0.22 3hmoA1 GLU 633 H -0.16 0.54 -0.21 -0.55 8.60 8.22 3hmoA1 GLU 633 HA -0.00 0.02 0.42 -0.75 4.29 3.96 3hmoA1 GLU 633 HB2 -0.05 0.08 0.13 -0.04 2.09 2.20 3hmoA1 GLU 633 HB3 -0.04 0.10 0.21 -0.04 1.99 2.23 3hmoA1 GLU 633 HG2 0.02 -0.06 -0.19 -0.04 2.34 2.06 3hmoA1 GLU 633 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 3hmoA1 ALA 634 H -0.01 0.62 0.02 -0.55 8.40 8.48 3hmoA1 ALA 634 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3hmoA1 ALA 634 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 3hmoA1 VAL 635 H -0.05 0.52 -0.17 -0.55 8.24 8.00 3hmoA1 VAL 635 HA -0.15 0.01 0.47 -0.75 4.13 3.71 3hmoA1 VAL 635 HB -0.16 0.13 0.14 -0.04 2.12 2.18 3hmoA1 VAL 635 HG13 -0.38 -0.03 -0.09 -0.04 0.97 0.43 3hmoA1 VAL 635 HG23 0.05 0.01 0.03 -0.04 0.95 0.99 3hmoA1 HIS 636 H -0.05 0.69 -0.07 -0.55 8.41 8.43 3hmoA1 HIS 636 HA -0.16 -0.06 0.53 -0.75 4.63 4.18 3hmoA1 HIS 636 HB2 -0.11 0.12 0.14 -0.04 3.26 3.37 3hmoA1 HIS 636 HB3 -0.08 0.14 0.14 -0.04 3.20 3.35 3hmoA1 HIS 636 HD2 0.01 -0.08 0.04 -0.04 6.97 6.89 3hmoA1 HIS 636 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 3hmoA1 THR 637 H -0.05 0.45 -0.33 -0.55 8.28 7.80 3hmoA1 THR 637 HA -0.15 0.02 0.37 -0.75 4.39 3.88 3hmoA1 THR 637 HB -0.04 0.11 0.12 -0.04 4.32 4.47 3hmoA1 THR 637 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3hmoA1 ILE 638 H -0.16 0.42 -0.11 -0.55 8.25 7.85 3hmoA1 ILE 638 HA -0.23 0.04 0.37 -0.75 4.18 3.60 3hmoA1 ILE 638 HB -0.44 -0.06 0.02 -0.04 1.89 1.37 3hmoA1 ILE 638 HG12 -0.19 0.12 0.24 -0.04 1.49 1.61 3hmoA1 ILE 638 HG13 0.01 0.19 -0.02 -0.04 1.21 1.34 3hmoA1 ILE 638 HG23 -0.68 0.05 0.00 -0.04 0.93 0.27 3hmoA1 ILE 638 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 3hmoA1 HIS 639 H -0.05 0.48 -0.14 -0.55 8.41 8.15 3hmoA1 HIS 639 HA -0.08 0.11 0.46 -0.75 4.63 4.37 3hmoA1 HIS 639 HB2 -0.03 0.16 0.21 -0.04 3.26 3.56 3hmoA1 HIS 639 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.05 3hmoA1 HIS 639 HD2 -0.04 0.33 0.17 -0.04 6.97 7.38 3hmoA1 HIS 639 HE1 0.05 0.07 0.08 -0.04 7.75 7.91 3hmoA1 GLN 640 H -0.13 0.56 -0.17 -0.55 8.47 8.18 3hmoA1 GLN 640 HA -0.18 -0.03 0.47 -0.75 4.36 3.88 3hmoA1 GLN 640 HB2 -0.34 0.21 0.14 -0.04 2.15 2.12 3hmoA1 GLN 640 HB3 -0.46 -0.07 0.08 -0.04 2.02 1.53 3hmoA1 GLN 640 HG2 -0.26 -0.09 0.06 -0.04 2.40 2.07 3hmoA1 GLN 640 HG3 -0.51 0.11 0.07 -0.04 2.39 2.02 3hmoA1 GLN 640 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.78 3hmoA1 GLN 640 HE22 -0.16 -0.05 0.00 -0.04 7.69 7.44 3hmoA1 HIS 641 H -0.06 0.36 -0.58 -0.55 8.41 7.59 3hmoA1 HIS 641 HA -0.05 0.14 0.83 -0.75 4.63 4.79 3hmoA1 HIS 641 HB2 -0.11 0.05 0.12 -0.04 3.26 3.28 3hmoA1 HIS 641 HB3 0.04 -0.07 0.19 -0.04 3.20 3.32 3hmoA1 HIS 641 HD2 -0.11 -0.04 -0.00 -0.04 6.97 6.78 3hmoA1 HIS 641 HE1 -0.55 -0.02 -0.03 -0.04 7.75 7.10 3hmoA1 GLY 642 H -0.06 0.48 -0.20 -0.55 8.43 8.10 3hmoA1 GLY 642 HA2 -0.06 0.00 0.29 -0.51 4.01 3.73 3hmoA1 GLY 642 HA3 -0.03 0.01 0.28 -0.51 4.01 3.76 3hmoA1 ILE 643 H -0.10 0.51 -0.21 -0.55 8.25 7.89 3hmoA1 ILE 643 HA -0.16 0.13 0.70 -0.75 4.18 4.09 3hmoA1 ILE 643 HB -0.26 -0.05 -0.02 -0.04 1.89 1.52 3hmoA1 ILE 643 HG12 -0.69 -0.01 -0.10 -0.04 1.49 0.65 3hmoA1 ILE 643 HG13 -0.43 0.18 -0.17 -0.04 1.21 0.75 3hmoA1 ILE 643 HG23 -0.19 -0.04 -0.22 -0.04 0.93 0.44 3hmoA1 ILE 643 HD13 -0.78 -0.03 -0.03 -0.04 0.88 -0.01 3hmoA1 VAL 644 H -0.07 0.28 0.07 -0.55 8.24 7.97 3hmoA1 VAL 644 HA 0.09 0.07 0.76 -0.75 4.13 4.29 3hmoA1 VAL 644 HB -0.04 0.09 0.01 -0.04 2.12 2.14 3hmoA1 VAL 644 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 3hmoA1 VAL 644 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 3hmoA1 HIS 645 H 0.23 0.09 0.01 -0.55 8.41 8.19 3hmoA1 HIS 645 HA 0.03 0.33 0.16 -0.75 4.63 4.39 3hmoA1 HIS 645 HB2 0.03 0.07 0.03 -0.04 3.26 3.36 3hmoA1 HIS 645 HB3 0.06 -0.15 0.06 -0.04 3.20 3.13 3hmoA1 HIS 645 HD2 0.05 0.17 0.01 -0.04 6.97 7.15 3hmoA1 HIS 645 HE1 -0.02 0.14 -0.27 -0.04 7.75 7.56 3hmoA1 SER 646 H 0.20 -0.01 -0.10 -0.55 8.46 8.01 3hmoA1 SER 646 HA 0.11 -0.04 0.18 -0.75 4.49 3.99 3hmoA1 SER 646 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 3hmoA1 SER 646 HB3 0.04 0.03 -0.39 -0.04 3.93 3.57 3hmoA1 ASP 647 H 0.54 -0.04 -0.55 -0.55 8.40 7.80 3hmoA1 ASP 647 HA 0.13 0.20 0.58 -0.75 4.63 4.78 3hmoA1 ASP 647 HB2 0.11 0.15 -0.31 -0.04 2.71 2.62 3hmoA1 ASP 647 HB3 0.25 -0.08 -0.04 -0.04 2.70 2.79 3hmoA1 LEU 648 H 0.06 0.08 -0.08 -0.55 8.37 7.89 3hmoA1 LEU 648 HA -0.34 0.03 0.36 -0.75 4.35 3.65 3hmoA1 LEU 648 HB2 0.06 0.01 0.04 -0.04 1.64 1.70 3hmoA1 LEU 648 HB3 0.05 0.07 -0.13 -0.04 1.64 1.58 3hmoA1 LEU 648 HG -0.28 -0.16 -0.03 -0.04 1.64 1.13 3hmoA1 LEU 648 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 3hmoA1 LEU 648 HD23 -0.41 0.02 -0.04 -0.04 0.89 0.43 3hmoA1 LYS 649 H -0.13 0.23 0.24 -0.55 8.42 8.20 3hmoA1 LYS 649 HA -0.72 0.23 0.46 -0.75 4.32 3.54 3hmoA1 LYS 649 HB2 -0.14 -0.26 -0.02 -0.04 1.87 1.42 3hmoA1 LYS 649 HB3 -0.47 0.03 0.13 -0.04 1.79 1.43 3hmoA1 LYS 649 HG2 -0.15 0.05 -0.16 -0.04 1.46 1.16 3hmoA1 LYS 649 HG3 -0.10 0.12 -0.74 -0.04 1.46 0.70 3hmoA1 LYS 649 HD2 -0.02 -0.10 -0.03 -0.04 1.69 1.51 3hmoA1 LYS 649 HD3 0.02 0.08 -0.07 -0.04 1.68 1.67 3hmoA1 LYS 649 HE2 -0.04 -0.22 -0.07 -0.04 2.99 2.61 3hmoA1 LYS 649 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 3hmoA1 PRO 650 HA 0.22 0.15 0.51 -0.51 4.44 4.82 3hmoA1 PRO 650 HB2 0.17 -0.06 -0.04 -0.04 2.28 2.31 3hmoA1 PRO 650 HB3 0.20 0.09 -0.12 -0.04 2.02 2.14 3hmoA1 PRO 650 HG2 0.40 0.11 0.01 -0.04 2.03 2.51 3hmoA1 PRO 650 HG3 0.29 0.12 0.00 -0.04 2.03 2.40 3hmoA1 PRO 650 HD2 -0.19 0.08 0.17 -0.04 3.68 3.70 3hmoA1 PRO 650 HD3 -0.58 0.22 0.10 -0.04 3.65 3.35 3hmoA1 ALA 651 H 0.01 0.18 -0.21 -0.55 8.40 7.83 3hmoA1 ALA 651 HA 0.05 -0.06 0.39 -0.75 4.34 3.97 3hmoA1 ALA 651 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 3hmoA1 ASN 652 H -0.05 0.19 -0.42 -0.55 8.53 7.70 3hmoA1 ASN 652 HA -0.14 0.09 0.57 -0.75 4.76 4.52 3hmoA1 ASN 652 HB2 -0.41 0.15 0.08 -0.04 2.88 2.65 3hmoA1 ASN 652 HB3 -0.45 -0.03 0.14 -0.04 2.79 2.42 3hmoA1 ASN 652 HD21 0.05 0.07 -0.09 -0.04 7.03 7.03 3hmoA1 ASN 652 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 3hmoA1 PHE 653 H 0.09 0.41 -0.31 -0.55 8.34 7.97 3hmoA1 PHE 653 HA -0.06 0.37 1.04 -0.75 4.62 5.22 3hmoA1 PHE 653 HB2 -0.08 -0.02 0.09 -0.04 3.15 3.10 3hmoA1 PHE 653 HB3 -0.13 -0.02 -0.09 -0.04 3.06 2.79 3hmoA1 PHE 653 HD2 -0.07 0.00 -0.21 -0.04 7.28 6.96 3hmoA1 PHE 653 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.19 3hmoA1 PHE 653 HZ -0.09 0.02 -0.05 -0.04 7.32 7.16 3hmoA1 LEU 654 H 0.03 0.74 0.32 -0.55 8.37 8.92 3hmoA1 LEU 654 HA -0.02 0.05 0.90 -0.75 4.35 4.53 3hmoA1 LEU 654 HB2 -0.02 0.01 -0.09 -0.04 1.64 1.50 3hmoA1 LEU 654 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 3hmoA1 LEU 654 HG -0.02 0.04 -0.27 -0.04 1.64 1.34 3hmoA1 LEU 654 HD13 -0.00 -0.01 -0.24 -0.04 0.93 0.63 3hmoA1 LEU 654 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 3hmoA1 ILE 655 H -0.08 0.68 0.29 -0.55 8.25 8.59 3hmoA1 ILE 655 HA -0.21 0.28 0.67 -0.75 4.18 4.16 3hmoA1 ILE 655 HB -0.16 -0.07 0.19 -0.04 1.89 1.81 3hmoA1 ILE 655 HG12 -0.56 -0.00 -0.22 -0.04 1.49 0.66 3hmoA1 ILE 655 HG13 -0.24 0.07 -0.16 -0.04 1.21 0.84 3hmoA1 ILE 655 HG23 -0.24 -0.03 -0.19 -0.04 0.93 0.43 3hmoA1 ILE 655 HD13 -0.75 -0.00 -0.15 -0.04 0.88 -0.05 3hmoA1 VAL 656 H -0.08 0.94 0.28 -0.55 8.24 8.83 3hmoA1 VAL 656 HA -0.02 0.01 0.91 -0.75 4.13 4.26 3hmoA1 VAL 656 HB -0.01 0.10 0.04 -0.04 2.12 2.21 3hmoA1 VAL 656 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 3hmoA1 VAL 656 HG23 -0.01 -0.01 -0.35 -0.04 0.95 0.54 3hmoA1 ASP 657 H -0.01 0.15 0.10 -0.55 8.40 8.09 3hmoA1 ASP 657 HA 0.01 0.02 0.32 -0.75 4.63 4.23 3hmoA1 ASP 657 HB2 0.01 0.17 -0.06 -0.04 2.71 2.80 3hmoA1 ASP 657 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 3hmoA1 GLY 658 H -0.01 -0.00 -0.23 -0.55 8.43 7.64 3hmoA1 GLY 658 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 3hmoA1 GLY 658 HA3 0.05 0.08 0.38 -0.51 4.01 4.01 3hmoA1 MET 659 H -0.05 0.08 -0.38 -0.55 8.47 7.57 3hmoA1 MET 659 HA -0.01 0.12 0.86 -0.75 4.52 4.73 3hmoA1 MET 659 HB2 -0.00 0.07 -0.19 -0.04 2.15 1.98 3hmoA1 MET 659 HB3 -0.02 0.15 0.06 -0.04 2.03 2.18 3hmoA1 MET 659 HG2 -0.03 0.13 -0.17 -0.04 2.63 2.52 3hmoA1 MET 659 HG3 -0.02 -0.05 0.03 -0.04 2.56 2.48 3hmoA1 MET 659 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 3hmoA1 LEU 660 H -0.12 0.15 0.13 -0.55 8.37 7.98 3hmoA1 LEU 660 HA -0.20 0.15 0.64 -0.75 4.35 4.19 3hmoA1 LEU 660 HB2 -0.20 0.01 0.13 -0.04 1.64 1.54 3hmoA1 LEU 660 HB3 -0.16 -0.01 -0.11 -0.04 1.64 1.33 3hmoA1 LEU 660 HG -0.92 -0.02 -0.03 -0.04 1.64 0.63 3hmoA1 LEU 660 HD13 -0.45 0.04 -0.07 -0.04 0.93 0.42 3hmoA1 LEU 660 HD23 -0.61 -0.01 -0.24 -0.04 0.89 -0.01 3hmoA1 LYS 661 H 0.02 0.50 0.32 -0.55 8.42 8.70 3hmoA1 LYS 661 HA 0.07 0.34 0.82 -0.75 4.32 4.79 3hmoA1 LYS 661 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 3hmoA1 LYS 661 HB3 0.00 -0.03 -0.32 -0.04 1.79 1.40 3hmoA1 LYS 661 HG2 0.01 0.04 -0.38 -0.04 1.46 1.09 3hmoA1 LYS 661 HG3 -0.00 0.05 -0.49 -0.04 1.46 0.98 3hmoA1 LYS 661 HD2 -0.01 -0.06 -0.16 -0.04 1.69 1.42 3hmoA1 LYS 661 HD3 -0.01 -0.12 -0.20 -0.04 1.68 1.31 3hmoA1 LYS 661 HE2 0.01 -0.12 -0.07 -0.04 2.99 2.76 3hmoA1 LYS 661 HE3 0.00 0.12 -0.07 -0.04 2.99 3.00 3hmoA1 LEU 662 H 0.09 0.65 0.27 -0.55 8.37 8.84 3hmoA1 LEU 662 HA -0.40 0.17 0.76 -0.75 4.35 4.12 3hmoA1 LEU 662 HB2 0.02 -0.01 0.14 -0.04 1.64 1.74 3hmoA1 LEU 662 HB3 0.10 0.01 0.21 -0.04 1.64 1.92 3hmoA1 LEU 662 HG 0.09 -0.02 -0.09 -0.04 1.64 1.57 3hmoA1 LEU 662 HD13 -0.53 0.04 0.10 -0.04 0.93 0.49 3hmoA1 LEU 662 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.91 3hmoA1 ILE 663 H -0.22 0.54 0.36 -0.55 8.25 8.39 3hmoA1 ILE 663 HA -0.11 0.14 0.74 -0.75 4.18 4.20 3hmoA1 ILE 663 HB -0.10 -0.03 0.04 -0.04 1.89 1.77 3hmoA1 ILE 663 HG12 -0.14 0.19 0.03 -0.04 1.49 1.52 3hmoA1 ILE 663 HG13 -0.10 -0.05 -0.17 -0.04 1.21 0.84 3hmoA1 ILE 663 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 3hmoA1 ILE 663 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 3hmoA1 ASP 664 H -0.11 0.22 0.09 -0.55 8.40 8.05 3hmoA1 ASP 664 HA -0.40 0.18 0.56 -0.75 4.63 4.22 3hmoA1 ASP 664 HB2 -0.13 -0.17 0.09 -0.04 2.71 2.46 3hmoA1 ASP 664 HB3 -0.14 0.15 -0.20 -0.04 2.70 2.48 3hmoA1 PHE 665 H -0.15 0.08 0.11 -0.55 8.34 7.83 3hmoA1 PHE 665 HA 0.00 0.23 0.78 -0.75 4.62 4.89 3hmoA1 PHE 665 HB2 -0.11 -0.06 0.02 -0.04 3.15 2.96 3hmoA1 PHE 665 HB3 -0.13 0.07 0.06 -0.04 3.06 3.03 3hmoA1 PHE 665 HD2 -0.00 0.07 -0.31 -0.04 7.28 7.00 3hmoA1 PHE 665 HE2 0.01 0.04 -0.45 -0.04 7.38 6.95 3hmoA1 PHE 665 HZ -0.01 0.07 -0.15 -0.04 7.32 7.20 3hmoA1 GLY 666 H -0.25 0.00 -0.09 -0.55 8.43 7.55 3hmoA1 GLY 666 HA2 -0.29 0.01 0.21 -0.51 4.01 3.43 3hmoA1 GLY 666 HA3 -0.67 0.26 0.34 -0.51 4.01 3.43 3hmoA1 ILE 667 H -0.08 -0.16 -0.34 -0.55 8.25 7.12 3hmoA1 ILE 667 HA -0.04 0.22 0.42 -0.75 4.18 4.02 3hmoA1 ILE 667 HB 0.02 -0.14 0.02 -0.04 1.89 1.75 3hmoA1 ILE 667 HG12 -0.05 0.09 -0.09 -0.04 1.49 1.40 3hmoA1 ILE 667 HG13 -0.02 0.05 -0.22 -0.04 1.21 0.98 3hmoA1 ILE 667 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.85 3hmoA1 ILE 667 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 3hmoA1 ALA 668 H -0.03 -0.12 -0.10 -0.55 8.40 7.60 3hmoA1 ALA 668 HA 0.15 -0.05 0.17 -0.75 4.34 3.86 3hmoA1 ALA 668 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.29 3hmoA1 ASN 669 H 0.17 0.01 0.13 -0.55 8.53 8.29 3hmoA1 ASN 669 HA 0.01 0.19 0.30 -0.75 4.76 4.51 3hmoA1 ASN 669 HB2 -0.06 -0.01 0.20 -0.04 2.88 2.98 3hmoA1 ASN 669 HB3 -0.04 -0.09 0.17 -0.04 2.79 2.79 3hmoA1 ASN 669 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 3hmoA1 ASN 669 HD22 -0.07 -0.07 -0.07 -0.04 7.74 7.49 3hmoA1 GLN 670 H 0.13 0.18 0.15 -0.55 8.47 8.38 3hmoA1 GLN 670 HA 0.04 0.17 0.63 -0.75 4.36 4.44 3hmoA1 GLN 670 HB2 0.02 -0.04 0.09 -0.04 2.15 2.17 3hmoA1 GLN 670 HB3 0.01 0.12 -0.17 -0.04 2.02 1.94 3hmoA1 GLN 670 HG2 -0.02 -0.12 -0.11 -0.04 2.40 2.10 3hmoA1 GLN 670 HG3 0.01 0.05 -0.16 -0.04 2.39 2.25 3hmoA1 GLN 670 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 3hmoA1 GLN 670 HE22 0.01 0.37 -0.09 -0.04 7.69 7.94 3hmoA1 MET 671 H 0.03 0.12 0.05 -0.55 8.47 8.13 3hmoA1 MET 671 HA 0.07 0.26 0.72 -0.75 4.52 4.81 3hmoA1 MET 671 HB2 0.01 0.03 0.16 -0.04 2.15 2.32 3hmoA1 MET 671 HB3 0.01 -0.01 0.22 -0.04 2.03 2.20 3hmoA1 MET 671 HG2 -0.02 0.08 -0.09 -0.04 2.63 2.56 3hmoA1 MET 671 HG3 0.01 0.03 -0.17 -0.04 2.56 2.38 3hmoA1 MET 671 HE3 0.00 0.03 0.12 -0.04 2.10 2.21 3hmoA1 VAL 684 HA 0.02 -0.03 0.10 -0.75 4.13 3.47 3hmoA1 VAL 684 HB 0.02 0.01 0.05 -0.04 2.12 2.16 3hmoA1 VAL 684 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 3hmoA1 VAL 684 HG23 0.03 -0.07 0.05 -0.04 0.95 0.92 3hmoA1 GLY 685 H 0.04 -0.01 0.01 -0.55 8.43 7.92 3hmoA1 GLY 685 HA2 0.05 -0.09 0.38 -0.51 4.01 3.83 3hmoA1 GLY 685 HA3 0.03 0.20 0.66 -0.51 4.01 4.40 3hmoA1 THR 686 H 0.09 0.06 0.13 -0.55 8.28 8.02 3hmoA1 THR 686 HA 0.05 0.23 0.65 -0.75 4.39 4.56 3hmoA1 THR 686 HB 0.08 -0.15 0.09 -0.04 4.32 4.30 3hmoA1 THR 686 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 3hmoA1 VAL 687 H 0.03 0.20 0.11 -0.55 8.24 8.04 3hmoA1 VAL 687 HA 0.07 0.23 0.80 -0.75 4.13 4.47 3hmoA1 VAL 687 HB -0.02 0.06 0.13 -0.04 2.12 2.25 3hmoA1 VAL 687 HG13 0.00 0.03 -0.07 -0.04 0.97 0.88 3hmoA1 VAL 687 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 3hmoA1 ASN 688 H 0.07 0.02 -0.21 -0.55 8.53 7.87 3hmoA1 ASN 688 HA -0.02 0.14 0.26 -0.75 4.76 4.39 3hmoA1 ASN 688 HB2 -0.17 -0.05 0.01 -0.04 2.88 2.64 3hmoA1 ASN 688 HB3 -0.43 0.02 -0.06 -0.04 2.79 2.27 3hmoA1 ASN 688 HD21 -0.05 0.11 -0.01 -0.04 7.03 7.04 3hmoA1 ASN 688 HD22 -0.10 -0.02 -0.01 -0.04 7.74 7.57 3hmoA1 TYR 689 H 0.27 0.03 -0.44 -0.55 8.29 7.60 3hmoA1 TYR 689 HA 0.22 0.18 0.63 -0.75 4.56 4.84 3hmoA1 TYR 689 HB2 0.12 0.03 -0.05 -0.04 3.06 3.12 3hmoA1 TYR 689 HB3 0.17 0.04 0.11 -0.04 2.98 3.26 3hmoA1 TYR 689 HD2 0.10 0.05 -0.09 -0.04 7.15 7.18 3hmoA1 TYR 689 HE2 0.09 -0.00 -0.17 -0.04 6.85 6.73 3hmoA1 MET 690 H 0.17 0.25 -0.41 -0.55 8.47 7.94 3hmoA1 MET 690 HA 0.12 0.09 0.36 -0.75 4.52 4.33 3hmoA1 MET 690 HB2 0.05 -0.11 0.04 -0.04 2.15 2.10 3hmoA1 MET 690 HB3 -0.01 0.08 0.05 -0.04 2.03 2.10 3hmoA1 MET 690 HG2 -0.10 0.14 -0.18 -0.04 2.63 2.44 3hmoA1 MET 690 HG3 -0.02 0.00 0.01 -0.04 2.56 2.51 3hmoA1 MET 690 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 3hmoA1 PRO 691 HA -1.86 0.25 0.61 -0.51 4.44 2.93 3hmoA1 PRO 691 HB2 -0.44 -0.09 0.04 -0.04 2.28 1.75 3hmoA1 PRO 691 HB3 -0.39 0.10 0.16 -0.04 2.02 1.85 3hmoA1 PRO 691 HG2 -0.15 -0.14 0.10 -0.04 2.03 1.80 3hmoA1 PRO 691 HG3 -0.03 0.01 0.14 -0.04 2.03 2.12 3hmoA1 PRO 691 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 3hmoA1 PRO 691 HD3 0.09 0.24 0.23 -0.04 3.65 4.18 3hmoA1 PRO 692 HA -0.34 0.08 0.22 -0.51 4.44 3.89 3hmoA1 PRO 692 HB2 -0.24 -0.01 0.02 -0.04 2.28 2.01 3hmoA1 PRO 692 HB3 -0.33 0.31 -0.00 -0.04 2.02 1.95 3hmoA1 PRO 692 HG2 -0.42 0.10 0.20 -0.04 2.03 1.86 3hmoA1 PRO 692 HG3 -0.57 0.09 0.13 -0.04 2.03 1.64 3hmoA1 PRO 692 HD2 -1.46 0.07 0.21 -0.04 3.68 2.45 3hmoA1 PRO 692 HD3 -2.34 0.24 0.19 -0.04 3.65 1.70 3hmoA1 GLU 693 H -0.30 0.20 -0.07 -0.55 8.60 7.89 3hmoA1 GLU 693 HA -0.12 0.06 0.51 -0.75 4.29 3.98 3hmoA1 GLU 693 HB2 -0.08 0.03 0.14 -0.04 2.09 2.15 3hmoA1 GLU 693 HB3 -0.11 0.07 0.16 -0.04 1.99 2.07 3hmoA1 GLU 693 HG2 -0.10 0.05 -0.21 -0.04 2.34 2.04 3hmoA1 GLU 693 HG3 -0.06 0.04 -0.01 -0.04 2.34 2.27 3hmoA1 ALA 694 H -0.18 0.22 -0.37 -0.55 8.40 7.52 3hmoA1 ALA 694 HA -0.07 0.12 0.46 -0.75 4.34 4.09 3hmoA1 ALA 694 HB3 -0.08 0.04 0.04 -0.04 1.41 1.37 3hmoA1 ILE 695 H -0.16 0.26 -0.32 -0.55 8.25 7.48 3hmoA1 ILE 695 HA -0.10 0.08 0.40 -0.75 4.18 3.79 3hmoA1 ILE 695 HB -0.17 0.13 0.08 -0.04 1.89 1.88 3hmoA1 ILE 695 HG12 -0.13 -0.06 -0.09 -0.04 1.49 1.16 3hmoA1 ILE 695 HG13 -0.16 0.05 -0.12 -0.04 1.21 0.94 3hmoA1 ILE 695 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.61 3hmoA1 ILE 695 HD13 -0.21 -0.01 -0.13 -0.04 0.88 0.49 3hmoA1 LYS 696 H -0.12 0.47 0.06 -0.55 8.42 8.28 3hmoA1 LYS 696 HA -0.08 0.05 0.54 -0.75 4.32 4.08 3hmoA1 LYS 696 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.89 3hmoA1 LYS 696 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.70 3hmoA1 LYS 696 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.36 3hmoA1 LYS 696 HG3 -0.11 0.12 0.06 -0.04 1.46 1.49 3hmoA1 LYS 696 HD2 -0.09 -0.05 -0.13 -0.04 1.69 1.38 3hmoA1 LYS 696 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.53 3hmoA1 LYS 696 HE2 -0.05 0.05 0.06 -0.04 2.99 3.01 3hmoA1 LYS 696 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 3hmoA1 ASP 697 H -0.07 0.35 -0.28 -0.55 8.40 7.85 3hmoA1 ASP 697 HA -0.04 0.02 0.53 -0.75 4.63 4.38 3hmoA1 ASP 697 HB2 -0.05 -0.01 0.60 -0.04 2.71 3.21 3hmoA1 ASP 697 HB3 -0.05 0.10 -15.48 -0.04 2.70 -12.77 3hmoA1 MET 698 H -0.05 0.49 -0.37 -0.55 8.47 8.00 3hmoA1 MET 698 HA -0.04 0.19 0.67 -0.75 4.52 4.59 3hmoA1 MET 698 HB2 -0.06 0.15 -0.31 -0.04 2.15 1.88 3hmoA1 MET 698 HB3 -0.06 0.02 0.01 -0.04 2.03 1.96 3hmoA1 MET 698 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.49 3hmoA1 MET 698 HG3 -0.04 -0.09 0.03 -0.04 2.56 2.43 3hmoA1 MET 698 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.97 3hmoA1 ILE 711 HA -0.03 -0.16 0.22 -0.75 4.18 3.45 3hmoA1 ILE 711 HB -0.03 0.01 0.11 -0.04 1.89 1.94 3hmoA1 ILE 711 HG12 -0.03 -0.09 0.01 -0.04 1.49 1.33 3hmoA1 ILE 711 HG13 -0.04 0.06 0.05 -0.04 1.21 1.25 3hmoA1 ILE 711 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 3hmoA1 ILE 711 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 3hmoA1 SER 712 H -0.01 0.06 0.19 -0.55 8.46 8.15 3hmoA1 SER 712 HA -0.05 0.26 0.75 -0.75 4.49 4.69 3hmoA1 SER 712 HB2 -0.04 0.07 0.13 -0.04 3.95 4.07 3hmoA1 SER 712 HB3 -0.02 0.13 -0.26 -0.04 3.93 3.74 3hmoA1 PRO 713 HA -0.31 0.04 0.60 -0.51 4.44 4.26 3hmoA1 PRO 713 HB2 -0.12 0.02 0.05 -0.04 2.28 2.19 3hmoA1 PRO 713 HB3 -0.75 0.05 0.13 -0.04 2.02 1.41 3hmoA1 PRO 713 HG2 -0.17 0.09 0.09 -0.04 2.03 1.99 3hmoA1 PRO 713 HG3 -0.38 0.12 0.06 -0.04 2.03 1.79 3hmoA1 PRO 713 HD2 -0.08 0.12 0.22 -0.04 3.68 3.89 3hmoA1 PRO 713 HD3 -0.12 0.22 0.18 -0.04 3.65 3.89 3hmoA1 LYS 714 H 0.00 0.16 -0.24 -0.55 8.42 7.78 3hmoA1 LYS 714 HA 0.12 0.12 0.50 -0.75 4.32 4.30 3hmoA1 LYS 714 HB2 0.04 -0.07 0.02 -0.04 1.87 1.83 3hmoA1 LYS 714 HB3 0.10 0.11 0.05 -0.04 1.79 2.01 3hmoA1 LYS 714 HG2 0.04 -0.15 0.01 -0.04 1.46 1.31 3hmoA1 LYS 714 HG3 0.05 0.14 -0.03 -0.04 1.46 1.58 3hmoA1 LYS 714 HD2 0.09 0.15 -0.14 -0.04 1.69 1.75 3hmoA1 LYS 714 HD3 0.09 -0.15 -0.08 -0.04 1.68 1.50 3hmoA1 LYS 714 HE2 0.07 -0.15 -0.30 -0.04 2.99 2.57 3hmoA1 LYS 714 HE3 0.05 -0.17 -0.05 -0.04 2.99 2.77 3hmoA1 SER 715 H 0.05 0.37 -0.25 -0.55 8.46 8.08 3hmoA1 SER 715 HA 0.10 0.09 0.49 -0.75 4.49 4.42 3hmoA1 SER 715 HB2 0.06 0.07 0.11 -0.04 3.95 4.14 3hmoA1 SER 715 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 3hmoA1 ASP 716 H 0.16 0.28 -0.17 -0.55 8.40 8.11 3hmoA1 ASP 716 HA 0.19 -0.01 0.51 -0.75 4.63 4.57 3hmoA1 ASP 716 HB2 0.34 0.25 0.16 -0.04 2.71 3.43 3hmoA1 ASP 716 HB3 0.17 -0.00 0.03 -0.04 2.70 2.85 3hmoA1 VAL 717 H 0.21 0.27 -0.26 -0.55 8.24 7.92 3hmoA1 VAL 717 HA 0.19 -0.03 0.43 -0.75 4.13 3.96 3hmoA1 VAL 717 HB 0.20 0.22 0.21 -0.04 2.12 2.72 3hmoA1 VAL 717 HG13 0.18 0.09 -0.08 -0.04 0.97 1.12 3hmoA1 VAL 717 HG23 0.16 0.03 0.02 -0.04 0.95 1.12 3hmoA1 TRP 718 H 0.39 0.41 -0.06 -0.55 7.97 8.16 3hmoA1 TRP 718 HA 0.13 0.22 0.45 -0.75 4.62 4.66 3hmoA1 TRP 718 HB2 0.09 0.07 0.16 -0.04 3.23 3.51 3hmoA1 TRP 718 HB3 0.10 0.09 0.18 -0.04 3.23 3.56 3hmoA1 TRP 718 HD1 0.12 0.18 -0.46 -0.04 7.22 7.01 3hmoA1 TRP 718 HE1 0.08 0.11 -0.38 -0.04 10.20 9.97 3hmoA1 TRP 718 HE3 0.09 0.16 -0.07 -0.04 7.59 7.73 3hmoA1 TRP 718 HZ2 0.25 0.00 -0.01 -0.04 7.44 7.65 3hmoA1 TRP 718 HZ3 0.11 -0.03 -0.71 -0.04 7.13 6.45 3hmoA1 TRP 718 HH2 0.20 0.07 0.00 -0.04 7.19 7.42 3hmoA1 SER 719 H 0.40 0.31 -0.19 -0.55 8.46 8.44 3hmoA1 SER 719 HA 0.40 0.12 0.34 -0.75 4.49 4.59 3hmoA1 SER 719 HB2 0.22 -0.08 0.10 -0.04 3.95 4.14 3hmoA1 SER 719 HB3 0.25 0.08 0.02 -0.04 3.93 4.24 3hmoA1 LEU 720 H 0.23 0.65 -0.10 -0.55 8.37 8.60 3hmoA1 LEU 720 HA 0.27 -0.06 0.47 -0.75 4.35 4.26 3hmoA1 LEU 720 HB2 0.25 0.15 0.14 -0.04 1.64 2.14 3hmoA1 LEU 720 HB3 0.33 -0.06 -0.05 -0.04 1.64 1.82 3hmoA1 LEU 720 HG 0.12 0.07 0.02 -0.04 1.64 1.81 3hmoA1 LEU 720 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.64 3hmoA1 LEU 720 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3hmoA1 GLY 721 H 0.22 0.79 -0.16 -0.55 8.43 8.74 3hmoA1 GLY 721 HA2 0.01 -0.08 0.45 -0.51 4.01 3.88 3hmoA1 GLY 721 HA3 -0.04 0.16 0.29 -0.51 4.01 3.91 3hmoA1 CYS 722 H -0.00 0.64 -0.09 -0.55 8.50 8.50 3hmoA1 CYS 722 HA -0.08 0.01 0.47 -0.75 4.58 4.22 3hmoA1 CYS 722 HB2 0.31 0.14 0.11 -0.04 2.97 3.49 3hmoA1 CYS 722 HB3 -0.17 -0.13 -0.01 -0.04 2.97 2.63 3hmoA1 ILE 723 H 0.31 0.48 -0.27 -0.55 8.25 8.22 3hmoA1 ILE 723 HA 0.50 -0.00 0.50 -0.75 4.18 4.43 3hmoA1 ILE 723 HB 0.26 0.17 0.10 -0.04 1.89 2.38 3hmoA1 ILE 723 HG12 0.15 -0.13 -0.12 -0.04 1.49 1.34 3hmoA1 ILE 723 HG13 0.27 0.33 -0.05 -0.04 1.21 1.72 3hmoA1 ILE 723 HG23 0.16 -0.03 -0.19 -0.04 0.93 0.83 3hmoA1 ILE 723 HD13 0.14 -0.05 -0.33 -0.04 0.88 0.61 3hmoA1 LEU 724 H 0.14 0.68 -0.04 -0.55 8.37 8.60 3hmoA1 LEU 724 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 3hmoA1 LEU 724 HB2 -0.56 0.03 0.07 -0.04 1.64 1.14 3hmoA1 LEU 724 HB3 -0.39 0.13 0.12 -0.04 1.64 1.46 3hmoA1 LEU 724 HG -0.54 -0.02 -0.16 -0.04 1.64 0.88 3hmoA1 LEU 724 HD13 -0.39 -0.02 -0.03 -0.04 0.93 0.44 3hmoA1 LEU 724 HD23 -1.77 -0.01 -0.08 -0.04 0.89 -1.00 3hmoA1 TYR 725 H 0.11 0.74 -0.06 -0.55 8.29 8.53 3hmoA1 TYR 725 HA -0.07 -0.02 0.44 -0.75 4.56 4.15 3hmoA1 TYR 725 HB2 -0.04 0.11 0.13 -0.04 3.06 3.22 3hmoA1 TYR 725 HB3 -0.01 0.07 0.16 -0.04 2.98 3.16 3hmoA1 TYR 725 HD2 0.09 0.15 -0.09 -0.04 7.15 7.26 3hmoA1 TYR 725 HE2 -0.41 0.09 -0.17 -0.04 6.85 6.32 3hmoA1 TYR 726 H 0.33 0.37 -0.40 -0.55 8.29 8.04 3hmoA1 TYR 726 HA 0.12 0.14 0.32 -0.75 4.56 4.39 3hmoA1 TYR 726 HB2 0.15 0.03 -0.07 -0.04 3.06 3.12 3hmoA1 TYR 726 HB3 0.18 0.15 0.09 -0.04 2.98 3.36 3hmoA1 TYR 726 HD2 0.17 -0.05 -0.25 -0.04 7.15 6.97 3hmoA1 TYR 726 HE2 0.11 0.05 -0.12 -0.04 6.85 6.84 3hmoA1 MET 727 H 0.07 0.43 -0.22 -0.55 8.47 8.20 3hmoA1 MET 727 HA -0.14 0.04 0.52 -0.75 4.52 4.20 3hmoA1 MET 727 HB2 -0.02 0.12 0.14 -0.04 2.15 2.34 3hmoA1 MET 727 HB3 0.01 -0.11 0.03 -0.04 2.03 1.92 3hmoA1 MET 727 HG2 0.08 -0.05 -0.02 -0.04 2.63 2.60 3hmoA1 MET 727 HG3 0.06 0.20 0.01 -0.04 2.56 2.79 3hmoA1 MET 727 HE3 0.34 -0.02 -0.05 -0.04 2.10 2.33 3hmoA1 THR 728 H -0.17 0.30 -0.37 -0.55 8.28 7.49 3hmoA1 THR 728 HA -0.28 0.04 0.69 -0.75 4.39 4.09 3hmoA1 THR 728 HB -0.77 0.06 0.18 -0.04 4.32 3.74 3hmoA1 THR 728 HG23 -0.90 -0.03 -0.13 -0.04 1.22 0.12 3hmoA1 TYR 729 H -0.29 0.82 0.20 -0.55 8.29 8.47 3hmoA1 TYR 729 HA -0.14 0.14 0.70 -0.75 4.56 4.50 3hmoA1 TYR 729 HB2 -0.48 0.14 0.09 -0.04 3.06 2.76 3hmoA1 TYR 729 HB3 -0.22 -0.06 0.14 -0.04 2.98 2.80 3hmoA1 TYR 729 HD2 -1.11 0.03 -0.00 -0.04 7.15 6.03 3hmoA1 TYR 729 HE2 -0.19 0.05 -0.06 -0.04 6.85 6.60 3hmoA1 GLY 730 H 0.02 0.28 -0.27 -0.55 8.43 7.91 3hmoA1 GLY 730 HA2 0.06 0.12 0.31 -0.51 4.01 3.99 3hmoA1 GLY 730 HA3 0.07 0.02 0.31 -0.51 4.01 3.90 3hmoA1 LYS 731 H 0.24 0.24 -0.40 -0.55 8.42 7.95 3hmoA1 LYS 731 HA 0.10 0.05 0.46 -0.75 4.32 4.17 3hmoA1 LYS 731 HB2 0.03 -0.12 0.11 -0.04 1.87 1.84 3hmoA1 LYS 731 HB3 0.08 0.11 -0.15 -0.04 1.79 1.79 3hmoA1 LYS 731 HG2 0.13 0.08 -0.19 -0.04 1.46 1.44 3hmoA1 LYS 731 HG3 0.14 0.10 -0.38 -0.04 1.46 1.28 3hmoA1 LYS 731 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.51 3hmoA1 LYS 731 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 3hmoA1 LYS 731 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 3hmoA1 LYS 731 HE3 -0.01 0.05 -0.11 -0.04 2.99 2.88 3hmoA1 THR 732 H -0.13 0.06 0.11 -0.55 8.28 7.77 3hmoA1 THR 732 HA 0.05 0.26 0.72 -0.75 4.39 4.66 3hmoA1 THR 732 HB -0.34 0.15 0.08 -0.04 4.32 4.17 3hmoA1 THR 732 HG23 -0.49 0.03 -0.07 -0.04 1.22 0.65 3hmoA1 PRO 733 HA -0.87 0.10 0.15 -0.51 4.44 3.31 3hmoA1 PRO 733 HB2 -0.96 0.07 -0.00 -0.04 2.28 1.35 3hmoA1 PRO 733 HB3 -1.10 0.05 0.08 -0.04 2.02 1.02 3hmoA1 PRO 733 HG2 -0.54 0.10 0.05 -0.04 2.03 1.60 3hmoA1 PRO 733 HG3 -1.26 0.05 0.07 -0.04 2.03 0.85 3hmoA1 PRO 733 HD2 -0.27 0.19 0.17 -0.04 3.68 3.73 3hmoA1 PRO 733 HD3 -0.35 0.14 0.28 -0.04 3.65 3.67 3hmoA1 PHE 734 H -0.07 0.11 -0.29 -0.55 8.34 7.53 3hmoA1 PHE 734 HA -0.06 0.19 0.86 -0.75 4.62 4.86 3hmoA1 PHE 734 HB2 -0.07 0.03 0.00 -0.04 3.15 3.07 3hmoA1 PHE 734 HB3 -0.08 -0.05 0.13 -0.04 3.06 3.01 3hmoA1 PHE 734 HD2 -0.13 -0.03 -0.07 -0.04 7.28 7.01 3hmoA1 PHE 734 HE2 0.06 0.08 -0.14 -0.04 7.38 7.34 3hmoA1 PHE 734 HZ 0.21 0.11 -0.04 -0.04 7.32 7.56 3hmoA1 GLN 735 H -0.07 0.52 -0.17 -0.55 8.47 8.21 3hmoA1 GLN 735 HA -0.02 0.04 0.26 -0.75 4.36 3.88 3hmoA1 GLN 735 HB2 -0.09 -0.12 0.15 -0.04 2.15 2.05 3hmoA1 GLN 735 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 3hmoA1 GLN 735 HG2 -0.03 0.05 -0.07 -0.04 2.40 2.31 3hmoA1 GLN 735 HG3 -0.07 -0.05 0.06 -0.04 2.39 2.29 3hmoA1 GLN 735 HE21 -0.00 0.11 0.05 -0.04 6.97 7.09 3hmoA1 GLN 735 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3hmoA1 GLN 736 H -0.00 0.11 -0.36 -0.55 8.47 7.67 3hmoA1 GLN 736 HA 0.01 0.08 0.30 -0.75 4.36 3.99 3hmoA1 GLN 736 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 3hmoA1 GLN 736 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 3hmoA1 GLN 736 HG2 0.04 0.00 -0.25 -0.04 2.40 2.15 3hmoA1 GLN 736 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.29 3hmoA1 GLN 736 HE21 -0.01 0.18 0.06 -0.04 6.97 7.16 3hmoA1 GLN 736 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.64 3hmoA1 ILE 737 H 0.05 0.29 -0.32 -0.55 8.25 7.72 3hmoA1 ILE 737 HA 0.03 -0.02 0.53 -0.75 4.18 3.97 3hmoA1 ILE 737 HB 0.05 0.13 0.08 -0.04 1.89 2.10 3hmoA1 ILE 737 HG12 0.09 -0.02 -0.06 -0.04 1.49 1.45 3hmoA1 ILE 737 HG13 0.11 -0.02 -0.01 -0.04 1.21 1.25 3hmoA1 ILE 737 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3hmoA1 ILE 737 HD13 0.08 0.02 -0.05 -0.04 0.88 0.89 3hmoA1 ILE 738 H 0.02 0.05 0.19 -0.55 8.25 7.95 3hmoA1 ILE 738 HA 0.01 0.27 0.61 -0.75 4.18 4.32 3hmoA1 ILE 738 HB 0.01 -0.08 0.07 -0.04 1.89 1.85 3hmoA1 ILE 738 HG12 0.01 0.09 0.07 -0.04 1.49 1.62 3hmoA1 ILE 738 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 3hmoA1 ILE 738 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 3hmoA1 ILE 738 HD13 0.01 0.03 -0.21 -0.04 0.88 0.66 3hmoA1 ASN 739 H 0.01 0.04 0.06 -0.55 8.53 8.10 3hmoA1 ASN 739 HA 0.01 0.13 0.72 -0.75 4.76 4.86 3hmoA1 ASN 739 HB2 0.01 0.10 0.13 -0.04 2.88 3.07 3hmoA1 ASN 739 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 3hmoA1 ASN 739 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3hmoA1 ASN 739 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 3hmoA1 GLN 740 H 0.00 0.22 0.18 -0.55 8.47 8.33 3hmoA1 GLN 740 HA -0.01 0.14 0.20 -0.75 4.36 3.93 3hmoA1 GLN 740 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 3hmoA1 GLN 740 HB3 -0.02 0.04 0.02 -0.04 2.02 2.03 3hmoA1 GLN 740 HG2 0.00 0.01 0.14 -0.04 2.40 2.51 3hmoA1 GLN 740 HG3 -0.00 0.05 0.05 -0.04 2.39 2.45 3hmoA1 GLN 740 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 3hmoA1 GLN 740 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 3hmoA1 ILE 741 H 0.00 0.06 -0.14 -0.55 8.25 7.62 3hmoA1 ILE 741 HA -0.03 0.15 0.46 -0.75 4.18 4.00 3hmoA1 ILE 741 HB 0.04 -0.08 0.05 -0.04 1.89 1.86 3hmoA1 ILE 741 HG12 -0.00 0.08 0.02 -0.04 1.49 1.54 3hmoA1 ILE 741 HG13 0.00 -0.08 0.04 -0.04 1.21 1.14 3hmoA1 ILE 741 HG23 0.12 0.03 -0.12 -0.04 0.93 0.91 3hmoA1 ILE 741 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3hmoA1 SER 742 H 0.03 0.03 -0.22 -0.55 8.46 7.76 3hmoA1 SER 742 HA 0.09 0.07 0.44 -0.75 4.49 4.33 3hmoA1 SER 742 HB2 0.02 0.10 0.07 -0.04 3.95 4.10 3hmoA1 SER 742 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 3hmoA1 LYS 743 H -0.01 0.60 -0.18 -0.55 8.42 8.27 3hmoA1 LYS 743 HA -0.07 0.01 0.34 -0.75 4.32 3.85 3hmoA1 LYS 743 HB2 -0.01 0.08 -0.10 -0.04 1.87 1.79 3hmoA1 LYS 743 HB3 -0.05 0.05 0.05 -0.04 1.79 1.80 3hmoA1 LYS 743 HG2 -0.11 0.02 -0.26 -0.04 1.46 1.07 3hmoA1 LYS 743 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 3hmoA1 LYS 743 HD2 -0.02 -0.10 -0.14 -0.04 1.69 1.39 3hmoA1 LYS 743 HD3 -0.00 -0.10 -0.23 -0.04 1.68 1.31 3hmoA1 LYS 743 HE2 0.02 0.25 -0.02 -0.04 2.99 3.20 3hmoA1 LYS 743 HE3 0.00 0.02 -0.14 -0.04 2.99 2.83 3hmoA1 LEU 744 H -0.09 0.56 -0.18 -0.55 8.37 8.11 3hmoA1 LEU 744 HA -0.20 0.05 0.44 -0.75 4.35 3.88 3hmoA1 LEU 744 HB2 -0.16 0.09 0.18 -0.04 1.64 1.71 3hmoA1 LEU 744 HB3 -0.22 -0.01 -0.02 -0.04 1.64 1.35 3hmoA1 LEU 744 HG -0.09 0.07 0.06 -0.04 1.64 1.63 3hmoA1 LEU 744 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.74 3hmoA1 LEU 744 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 3hmoA1 HIS 745 H -0.05 0.48 -0.15 -0.55 8.41 8.14 3hmoA1 HIS 745 HA -0.09 0.02 0.44 -0.75 4.63 4.24 3hmoA1 HIS 745 HB2 -0.06 0.03 0.21 -0.04 3.26 3.41 3hmoA1 HIS 745 HB3 -0.05 -0.05 -0.03 -0.04 3.20 3.03 3hmoA1 HIS 745 HD2 -0.04 -0.05 -0.15 -0.04 6.97 6.69 3hmoA1 HIS 745 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 3hmoA1 ALA 746 H -0.10 0.71 -0.08 -0.55 8.40 8.39 3hmoA1 ALA 746 HA -0.15 -0.03 0.47 -0.75 4.34 3.88 3hmoA1 ALA 746 HB3 -0.40 0.00 0.06 -0.04 1.41 1.04 3hmoA1 ILE 747 H -0.45 0.45 -0.22 -0.55 8.25 7.49 3hmoA1 ILE 747 HA -0.97 0.04 0.38 -0.75 4.18 2.87 3hmoA1 ILE 747 HB -0.38 0.10 0.14 -0.04 1.89 1.71 3hmoA1 ILE 747 HG12 -0.97 -0.03 -0.01 -0.04 1.49 0.44 3hmoA1 ILE 747 HG13 -1.19 0.02 0.02 -0.04 1.21 0.03 3hmoA1 ILE 747 HG23 -0.30 -0.00 -0.18 -0.04 0.93 0.41 3hmoA1 ILE 747 HD13 -0.21 -0.03 -0.12 -0.04 0.88 0.48 3hmoA1 ILE 748 H -0.18 0.34 -0.23 -0.55 8.25 7.63 3hmoA1 ILE 748 HA -0.13 0.09 0.71 -0.75 4.18 4.10 3hmoA1 ILE 748 HB -0.08 -0.08 0.12 -0.04 1.89 1.80 3hmoA1 ILE 748 HG12 -0.15 0.16 0.07 -0.04 1.49 1.53 3hmoA1 ILE 748 HG13 -0.02 0.15 -0.09 -0.04 1.21 1.21 3hmoA1 ILE 748 HG23 -0.18 -0.00 -0.00 -0.04 0.93 0.70 3hmoA1 ILE 748 HD13 -0.06 -0.04 -0.05 -0.04 0.88 0.69 3hmoA1 ASP 749 H -0.02 0.32 -0.39 -0.55 8.40 7.76 3hmoA1 ASP 749 HA 0.05 0.06 0.55 -0.75 4.63 4.54 3hmoA1 ASP 749 HB2 0.06 0.15 0.10 -0.04 2.71 2.98 3hmoA1 ASP 749 HB3 0.10 0.09 0.23 -0.04 2.70 3.08 3hmoA1 PRO 750 HA 0.12 0.18 0.45 -0.51 4.44 4.68 3hmoA1 PRO 750 HB2 0.06 -0.01 0.01 -0.04 2.28 2.30 3hmoA1 PRO 750 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 3hmoA1 PRO 750 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 3hmoA1 PRO 750 HG3 0.04 0.03 0.10 -0.04 2.03 2.15 3hmoA1 PRO 750 HD2 0.05 0.00 0.28 -0.04 3.68 3.96 3hmoA1 PRO 750 HD3 0.04 0.39 0.34 -0.04 3.65 4.37 3hmoA1 ASN 751 H 0.08 0.07 -0.21 -0.55 8.53 7.92 3hmoA1 ASN 751 HA 0.06 0.11 0.56 -0.75 4.76 4.73 3hmoA1 ASN 751 HB2 0.06 0.00 -0.05 -0.04 2.88 2.85 3hmoA1 ASN 751 HB3 0.04 -0.01 0.08 -0.04 2.79 2.85 3hmoA1 ASN 751 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.00 3hmoA1 ASN 751 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3hmoA1 HIS 752 H 0.20 0.33 -0.49 -0.55 8.41 7.91 3hmoA1 HIS 752 HA 0.06 0.01 0.77 -0.75 4.63 4.71 3hmoA1 HIS 752 HB2 0.09 -0.15 0.09 -0.04 3.26 3.25 3hmoA1 HIS 752 HB3 0.16 0.36 0.24 -0.04 3.20 3.91 3hmoA1 HIS 752 HD2 0.08 -0.08 -0.00 -0.04 6.97 6.92 3hmoA1 HIS 752 HE1 -0.03 0.01 -0.10 -0.04 7.75 7.58 3hmoA1 GLU 753 H -0.14 0.12 0.03 -0.55 8.60 8.06 3hmoA1 GLU 753 HA 0.07 0.15 0.63 -0.75 4.29 4.39 3hmoA1 GLU 753 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 3hmoA1 GLU 753 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.85 3hmoA1 GLU 753 HG2 0.00 0.07 -0.26 -0.04 2.34 2.11 3hmoA1 GLU 753 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 3hmoA1 ILE 754 H 0.05 0.16 0.16 -0.55 8.25 8.07 3hmoA1 ILE 754 HA -0.28 0.08 0.59 -0.75 4.18 3.82 3hmoA1 ILE 754 HB -0.13 -0.02 0.08 -0.04 1.89 1.79 3hmoA1 ILE 754 HG12 -0.52 -0.01 -0.04 -0.04 1.49 0.88 3hmoA1 ILE 754 HG13 0.10 0.05 0.01 -0.04 1.21 1.33 3hmoA1 ILE 754 HG23 -0.86 0.03 -0.08 -0.04 0.93 -0.02 3hmoA1 ILE 754 HD13 0.10 0.02 0.04 -0.04 0.88 1.00 3hmoA1 GLU 755 H -0.36 0.15 0.17 -0.55 8.60 8.00 3hmoA1 GLU 755 HA -0.20 0.05 0.51 -0.75 4.29 3.89 3hmoA1 GLU 755 HB2 -0.26 0.02 0.14 -0.04 2.09 1.95 3hmoA1 GLU 755 HB3 -0.27 -0.01 -0.05 -0.04 1.99 1.62 3hmoA1 GLU 755 HG2 -0.14 -0.01 -0.03 -0.04 2.34 2.13 3hmoA1 GLU 755 HG3 -0.17 0.06 0.02 -0.04 2.34 2.20 3hmoA1 PHE 756 H -0.03 0.12 0.00 -0.55 8.34 7.88 3hmoA1 PHE 756 HA -0.26 0.20 0.68 -0.75 4.62 4.48 3hmoA1 PHE 756 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.15 3hmoA1 PHE 756 HB3 0.04 -0.01 0.06 -0.04 3.06 3.10 3hmoA1 PHE 756 HD2 0.09 -0.02 -0.07 -0.04 7.28 7.24 3hmoA1 PHE 756 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.24 3hmoA1 PHE 756 HZ -0.07 0.05 -0.12 -0.04 7.32 7.13 3hmoA1 PRO 757 HA -0.05 -0.05 0.43 -0.51 4.44 4.27 3hmoA1 PRO 757 HB2 -0.03 0.06 -0.05 -0.04 2.28 2.22 3hmoA1 PRO 757 HB3 -0.08 0.01 0.05 -0.04 2.02 1.96 3hmoA1 PRO 757 HG2 -0.46 0.09 -0.00 -0.04 2.03 1.61 3hmoA1 PRO 757 HG3 -0.25 -0.00 0.00 -0.04 2.03 1.74 3hmoA1 PRO 757 HD2 -1.51 0.17 -0.02 -0.04 3.68 2.28 3hmoA1 PRO 757 HD3 -0.49 0.03 -0.38 -0.04 3.65 2.76 3hmoA1 ASP 758 H 0.02 0.03 0.17 -0.55 8.40 8.07 3hmoA1 ASP 758 HA 0.05 0.06 0.39 -0.75 4.63 4.38 3hmoA1 ASP 758 HB2 0.01 -0.05 0.13 -0.04 2.71 2.77 3hmoA1 ASP 758 HB3 0.02 0.02 -0.02 -0.04 2.70 2.67 3hmoA1 ILE 759 H 0.03 0.20 0.17 -0.55 8.25 8.10 3hmoA1 ILE 759 HA 0.01 0.19 0.74 -0.75 4.18 4.37 3hmoA1 ILE 759 HB -0.05 -0.08 0.06 -0.04 1.89 1.78 3hmoA1 ILE 759 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 3hmoA1 ILE 759 HG13 -0.04 -0.03 -0.21 -0.04 1.21 0.88 3hmoA1 ILE 759 HG23 0.02 0.08 -0.22 -0.04 0.93 0.77 3hmoA1 ILE 759 HD13 -0.23 -0.03 -0.07 -0.04 0.88 0.51 3hmoA1 PRO 760 HA 0.00 0.08 0.42 -0.51 4.44 4.43 3hmoA1 PRO 760 HB2 0.00 -0.02 0.09 -0.04 2.28 2.30 3hmoA1 PRO 760 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 3hmoA1 PRO 760 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 3hmoA1 PRO 760 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 3hmoA1 PRO 760 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 3hmoA1 PRO 760 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 3hmoA1 GLU 761 H -0.02 0.17 -0.11 -0.55 8.60 8.10 3hmoA1 GLU 761 HA 0.02 0.08 0.60 -0.75 4.29 4.24 3hmoA1 GLU 761 HB2 -0.04 0.07 0.18 -0.04 2.09 2.26 3hmoA1 GLU 761 HB3 0.04 -0.16 0.11 -0.04 1.99 1.94 3hmoA1 GLU 761 HG2 0.07 0.05 0.04 -0.04 2.34 2.46 3hmoA1 GLU 761 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 3hmoA1 LYS 762 H 0.01 0.32 0.28 -0.55 8.42 8.48 3hmoA1 LYS 762 HA -0.02 0.15 0.52 -0.75 4.32 4.21 3hmoA1 LYS 762 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 3hmoA1 LYS 762 HB3 0.00 0.00 0.07 -0.04 1.79 1.83 3hmoA1 LYS 762 HG2 0.00 0.20 0.10 -0.04 1.46 1.73 3hmoA1 LYS 762 HG3 0.00 -0.02 0.06 -0.04 1.46 1.47 3hmoA1 LYS 762 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 3hmoA1 LYS 762 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 3hmoA1 LYS 762 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 3hmoA1 LYS 762 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 3hmoA1 ASP 763 H 0.05 0.10 -0.10 -0.55 8.40 7.90 3hmoA1 ASP 763 HA 0.12 0.14 0.58 -0.75 4.63 4.72 3hmoA1 ASP 763 HB2 0.19 0.03 0.03 -0.04 2.71 2.92 3hmoA1 ASP 763 HB3 0.31 -0.04 -0.08 -0.04 2.70 2.85 3hmoA1 LEU 764 H -0.07 0.08 -0.24 -0.55 8.37 7.59 3hmoA1 LEU 764 HA -0.97 0.07 0.45 -0.75 4.35 3.15 3hmoA1 LEU 764 HB2 -0.36 -0.02 0.08 -0.04 1.64 1.29 3hmoA1 LEU 764 HB3 -0.23 0.17 0.09 -0.04 1.64 1.62 3hmoA1 LEU 764 HG -0.43 0.05 -0.24 -0.04 1.64 0.98 3hmoA1 LEU 764 HD13 -0.89 -0.00 -0.03 -0.04 0.93 -0.04 3hmoA1 LEU 764 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.62 3hmoA1 GLN 765 H -0.14 0.30 -0.23 -0.55 8.47 7.85 3hmoA1 GLN 765 HA -0.11 0.09 0.39 -0.75 4.36 3.97 3hmoA1 GLN 765 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 3hmoA1 GLN 765 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 3hmoA1 GLN 765 HG2 -0.06 -0.02 -0.15 -0.04 2.40 2.12 3hmoA1 GLN 765 HG3 0.09 0.04 -0.03 -0.04 2.39 2.46 3hmoA1 GLN 765 HE21 0.05 -0.14 -0.09 -0.04 6.97 6.75 3hmoA1 GLN 765 HE22 0.11 0.23 -0.09 -0.04 7.69 7.90 3hmoA1 ASP 766 H -0.09 0.37 -0.28 -0.55 8.40 7.86 3hmoA1 ASP 766 HA -0.12 0.05 0.46 -0.75 4.63 4.26 3hmoA1 ASP 766 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 3hmoA1 ASP 766 HB3 0.11 0.05 0.17 -0.04 2.70 2.99 3hmoA1 VAL 767 H -0.28 0.50 -0.16 -0.55 8.24 7.75 3hmoA1 VAL 767 HA -0.34 0.00 0.43 -0.75 4.13 3.46 3hmoA1 VAL 767 HB -0.63 0.13 0.16 -0.04 2.12 1.74 3hmoA1 VAL 767 HG13 -0.40 -0.01 -0.14 -0.04 0.97 0.38 3hmoA1 VAL 767 HG23 -0.72 0.05 0.05 -0.04 0.95 0.29 3hmoA1 LEU 768 H -0.30 0.52 -0.18 -0.55 8.37 7.86 3hmoA1 LEU 768 HA -0.13 -0.00 0.41 -0.75 4.35 3.87 3hmoA1 LEU 768 HB2 -0.06 0.15 0.14 -0.04 1.64 1.83 3hmoA1 LEU 768 HB3 0.37 0.00 -0.01 -0.04 1.64 1.96 3hmoA1 LEU 768 HG -0.32 0.17 0.02 -0.04 1.64 1.48 3hmoA1 LEU 768 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3hmoA1 LEU 768 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.58 3hmoA1 LYS 769 H -0.39 0.47 -0.15 -0.55 8.42 7.79 3hmoA1 LYS 769 HA -0.67 0.05 0.36 -0.75 4.32 3.31 3hmoA1 LYS 769 HB2 -0.32 0.06 0.13 -0.04 1.87 1.71 3hmoA1 LYS 769 HB3 -0.33 -0.05 -0.01 -0.04 1.79 1.36 3hmoA1 LYS 769 HG2 -1.66 -0.00 -0.01 -0.04 1.46 -0.26 3hmoA1 LYS 769 HG3 -1.09 0.13 0.06 -0.04 1.46 0.52 3hmoA1 LYS 769 HD2 -0.25 -0.04 -0.09 -0.04 1.69 1.27 3hmoA1 LYS 769 HD3 -0.24 -0.04 -0.02 -0.04 1.68 1.33 3hmoA1 LYS 769 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 3hmoA1 LYS 769 HE3 -0.15 0.03 -0.03 -0.04 2.99 2.80 3hmoA1 CYS 770 H -0.14 0.49 -0.23 -0.55 8.50 8.08 3hmoA1 CYS 770 HA -0.00 0.06 0.57 -0.75 4.58 4.45 3hmoA1 CYS 770 HB2 -0.04 0.10 0.18 -0.04 2.97 3.16 3hmoA1 CYS 770 HB3 0.04 -0.12 0.04 -0.04 2.97 2.88 3hmoA1 CYS 771 H -0.05 0.57 -0.05 -0.55 8.50 8.42 3hmoA1 CYS 771 HA 0.11 0.02 0.51 -0.75 4.58 4.46 3hmoA1 CYS 771 HB2 -0.03 0.07 0.15 -0.04 2.97 3.12 3hmoA1 CYS 771 HB3 0.07 0.03 0.02 -0.04 2.97 3.06 3hmoA1 LEU 772 H -0.05 0.40 -0.29 -0.55 8.37 7.88 3hmoA1 LEU 772 HA -0.62 0.12 0.55 -0.75 4.35 3.64 3hmoA1 LEU 772 HB2 0.08 0.07 0.07 -0.04 1.64 1.82 3hmoA1 LEU 772 HB3 -0.42 -0.05 0.14 -0.04 1.64 1.27 3hmoA1 LEU 772 HG -0.18 0.06 -0.02 -0.04 1.64 1.46 3hmoA1 LEU 772 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 3hmoA1 LEU 772 HD23 -1.01 -0.01 -0.16 -0.04 0.89 -0.33 3hmoA1 LYS 773 H 0.17 0.22 -0.58 -0.55 8.42 7.68 3hmoA1 LYS 773 HA 0.23 0.05 0.71 -0.75 4.32 4.56 3hmoA1 LYS 773 HB2 0.16 0.04 0.00 -0.04 1.87 2.02 3hmoA1 LYS 773 HB3 0.13 -0.15 -0.08 -0.04 1.79 1.66 3hmoA1 LYS 773 HG2 0.08 -0.01 0.01 -0.04 1.46 1.50 3hmoA1 LYS 773 HG3 0.06 0.17 0.10 -0.04 1.46 1.75 3hmoA1 LYS 773 HD2 0.07 0.17 -0.23 -0.04 1.69 1.66 3hmoA1 LYS 773 HD3 0.06 -0.12 -0.06 -0.04 1.68 1.52 3hmoA1 LYS 773 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 3hmoA1 LYS 773 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3hmoA1 ARG 774 H 0.28 0.16 0.14 -0.55 8.46 8.49 3hmoA1 ARG 774 HA 0.13 0.08 0.25 -0.75 4.34 4.04 3hmoA1 ARG 774 HB2 0.11 -0.09 0.09 -0.04 1.90 1.97 3hmoA1 ARG 774 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 3hmoA1 ARG 774 HG2 0.26 0.07 0.06 -0.04 1.67 2.01 3hmoA1 ARG 774 HG3 0.31 0.01 0.10 -0.04 1.67 2.05 3hmoA1 ARG 774 HD2 0.14 -0.12 -0.18 -0.04 3.22 3.02 3hmoA1 ARG 774 HD3 0.05 -0.04 -0.18 -0.04 3.22 3.01 3hmoA1 ASP 775 H 0.10 0.05 -0.17 -0.55 8.40 7.83 3hmoA1 ASP 775 HA 0.02 0.14 0.64 -0.75 4.63 4.68 3hmoA1 ASP 775 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 3hmoA1 ASP 775 HB3 0.06 -0.05 0.11 -0.04 2.70 2.78 3hmoA1 PRO 776 HA 0.08 0.19 0.39 -0.51 4.44 4.59 3hmoA1 PRO 776 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 3hmoA1 PRO 776 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 3hmoA1 PRO 776 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 3hmoA1 PRO 776 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 3hmoA1 PRO 776 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 3hmoA1 PRO 776 HD3 -0.02 0.35 0.41 -0.04 3.65 4.36 3hmoA1 LYS 777 H 0.03 0.08 -0.17 -0.55 8.42 7.81 3hmoA1 LYS 777 HA 0.03 0.08 0.44 -0.75 4.32 4.12 3hmoA1 LYS 777 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 3hmoA1 LYS 777 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 3hmoA1 LYS 777 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3hmoA1 LYS 777 HG3 0.01 -0.03 0.03 -0.04 1.46 1.44 3hmoA1 LYS 777 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3hmoA1 LYS 777 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3hmoA1 LYS 777 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 3hmoA1 LYS 777 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3hmoA1 GLN 778 H 0.05 0.07 -0.34 -0.55 8.47 7.70 3hmoA1 GLN 778 HA 0.05 0.09 0.60 -0.75 4.36 4.34 3hmoA1 GLN 778 HB2 0.06 0.04 0.03 -0.04 2.15 2.24 3hmoA1 GLN 778 HB3 0.05 -0.00 0.05 -0.04 2.02 2.07 3hmoA1 GLN 778 HG2 0.04 -0.10 -0.05 -0.04 2.40 2.25 3hmoA1 GLN 778 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 3hmoA1 GLN 778 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 3hmoA1 GLN 778 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 3hmoA1 ARG 779 H 0.09 0.19 -0.21 -0.55 8.46 7.97 3hmoA1 ARG 779 HA 0.11 0.10 0.55 -0.75 4.34 4.35 3hmoA1 ARG 779 HB2 0.16 0.13 0.07 -0.04 1.90 2.23 3hmoA1 ARG 779 HB3 0.12 -0.02 0.09 -0.04 1.80 1.95 3hmoA1 ARG 779 HG2 0.16 0.05 0.05 -0.04 1.67 1.88 3hmoA1 ARG 779 HG3 0.20 0.05 0.13 -0.04 1.67 2.00 3hmoA1 ARG 779 HD2 0.21 -0.15 0.07 -0.04 3.22 3.31 3hmoA1 ARG 779 HD3 0.32 -0.05 0.09 -0.04 3.22 3.53 3hmoA1 ILE 780 H 0.09 0.36 0.16 -0.55 8.25 8.31 3hmoA1 ILE 780 HA 0.07 0.03 0.44 -0.75 4.18 3.97 3hmoA1 ILE 780 HB 0.08 0.03 0.06 -0.04 1.89 2.02 3hmoA1 ILE 780 HG12 0.10 0.12 -0.07 -0.04 1.49 1.59 3hmoA1 ILE 780 HG13 0.09 -0.06 0.05 -0.04 1.21 1.25 3hmoA1 ILE 780 HG23 0.10 0.02 -0.24 -0.04 0.93 0.77 3hmoA1 ILE 780 HD13 0.15 0.00 -0.14 -0.04 0.88 0.85 3hmoA1 SER 781 H 0.07 0.03 0.16 -0.55 8.46 8.17 3hmoA1 SER 781 HA 0.09 0.20 0.66 -0.75 4.49 4.69 3hmoA1 SER 781 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 3hmoA1 SER 781 HB3 0.05 0.16 0.09 -0.04 3.93 4.19 3hmoA1 ILE 782 H 0.09 0.17 0.13 -0.55 8.25 8.09 3hmoA1 ILE 782 HA -0.00 0.12 0.49 -0.75 4.18 4.04 3hmoA1 ILE 782 HB 0.11 0.03 0.13 -0.04 1.89 2.11 3hmoA1 ILE 782 HG12 0.12 -0.03 -0.00 -0.04 1.49 1.54 3hmoA1 ILE 782 HG13 0.15 0.04 -0.02 -0.04 1.21 1.34 3hmoA1 ILE 782 HG23 -0.17 0.00 -0.09 -0.04 0.93 0.63 3hmoA1 ILE 782 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 3hmoA1 PRO 783 HA -0.18 0.14 0.52 -0.51 4.44 4.40 3hmoA1 PRO 783 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3hmoA1 PRO 783 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 3hmoA1 PRO 783 HG2 0.05 0.08 0.05 -0.04 2.03 2.18 3hmoA1 PRO 783 HG3 0.06 0.11 0.06 -0.04 2.03 2.22 3hmoA1 PRO 783 HD2 0.04 0.00 0.09 -0.04 3.68 3.77 3hmoA1 PRO 783 HD3 0.07 0.11 0.18 -0.04 3.65 3.96 3hmoA1 GLU 784 H 0.02 0.07 -0.31 -0.55 8.60 7.84 3hmoA1 GLU 784 HA 0.04 0.09 0.48 -0.75 4.29 4.14 3hmoA1 GLU 784 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 3hmoA1 GLU 784 HB3 0.09 0.05 -0.04 -0.04 1.99 2.05 3hmoA1 GLU 784 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 3hmoA1 GLU 784 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 3hmoA1 LEU 785 H 0.05 0.38 -0.30 -0.55 8.37 7.95 3hmoA1 LEU 785 HA 0.18 -0.00 0.44 -0.75 4.35 4.22 3hmoA1 LEU 785 HB2 0.02 0.10 0.19 -0.04 1.64 1.90 3hmoA1 LEU 785 HB3 0.13 -0.04 -0.01 -0.04 1.64 1.67 3hmoA1 LEU 785 HG 0.13 0.06 -0.07 -0.04 1.64 1.72 3hmoA1 LEU 785 HD13 0.17 -0.02 -0.13 -0.04 0.93 0.91 3hmoA1 LEU 785 HD23 0.25 -0.01 -0.01 -0.04 0.89 1.07 3hmoA1 LEU 786 H -0.04 0.36 -0.24 -0.55 8.37 7.92 3hmoA1 LEU 786 HA -0.03 0.06 0.50 -0.75 4.35 4.14 3hmoA1 LEU 786 HB2 -0.12 0.06 0.14 -0.04 1.64 1.68 3hmoA1 LEU 786 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 3hmoA1 LEU 786 HG -0.20 0.06 -0.02 -0.04 1.64 1.44 3hmoA1 LEU 786 HD13 -0.46 -0.02 -0.09 -0.04 0.93 0.32 3hmoA1 LEU 786 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 3hmoA1 ALA 787 H 0.04 0.29 -0.40 -0.55 8.40 7.78 3hmoA1 ALA 787 HA 0.03 0.14 0.70 -0.75 4.34 4.46 3hmoA1 ALA 787 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 3hmoA1 HIS 788 H 0.19 0.28 -0.44 -0.55 8.41 7.89 3hmoA1 HIS 788 HA 0.06 0.11 0.43 -0.75 4.63 4.47 3hmoA1 HIS 788 HB2 0.12 0.11 0.19 -0.04 3.26 3.64 3hmoA1 HIS 788 HB3 0.19 -0.09 0.11 -0.04 3.20 3.37 3hmoA1 HIS 788 HD2 0.06 0.05 -0.03 -0.04 6.97 7.00 3hmoA1 HIS 788 HE1 0.02 0.01 0.10 -0.04 7.75 7.83 3hmoA1 PRO 789 HA 0.03 0.08 0.47 -0.51 4.44 4.50 3hmoA1 PRO 789 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 3hmoA1 PRO 789 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 3hmoA1 PRO 789 HG2 -0.26 -0.03 0.09 -0.04 2.03 1.80 3hmoA1 PRO 789 HG3 -0.20 0.07 0.09 -0.04 2.03 1.95 3hmoA1 PRO 789 HD2 -1.18 0.09 0.25 -0.04 3.68 2.80 3hmoA1 PRO 789 HD3 -0.25 0.22 0.21 -0.04 3.65 3.80 3hmoA1 TYR 790 H 0.73 0.11 -0.37 -0.55 8.29 8.20 3hmoA1 TYR 790 HA 0.09 0.00 0.38 -0.75 4.56 4.28 3hmoA1 TYR 790 HB2 0.10 -0.03 -0.16 -0.04 3.06 2.93 3hmoA1 TYR 790 HB3 0.12 0.06 -0.03 -0.04 2.98 3.09 3hmoA1 TYR 790 HD2 -0.00 -0.04 -0.10 -0.04 7.15 6.97 3hmoA1 TYR 790 HE2 -0.26 -0.01 -0.03 -0.04 6.85 6.52 3hmoA1 VAL 791 H 0.23 0.26 -0.21 -0.55 8.24 7.97 3hmoA1 VAL 791 HA -0.14 0.13 0.67 -0.75 4.13 4.04 3hmoA1 VAL 791 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 3hmoA1 VAL 791 HG13 0.29 -0.04 -0.07 -0.04 0.97 1.11 3hmoA1 VAL 791 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 3hmoA1 GLN 792 H 0.05 0.08 -0.29 -0.55 8.47 7.76 3hmoA1 GLN 792 HA 0.01 0.18 0.66 -0.75 4.36 4.45 3hmoA1 GLN 792 HB2 0.03 -0.05 -0.07 -0.04 2.15 2.01 3hmoA1 GLN 792 HB3 0.01 -0.08 -0.08 -0.04 2.02 1.83 3hmoA1 GLN 792 HG2 0.04 0.09 -0.26 -0.04 2.40 2.23 3hmoA1 GLN 792 HG3 0.02 -0.04 -0.12 -0.04 2.39 2.22 3hmoA1 GLN 792 HE21 -0.00 -0.13 -0.01 -0.04 6.97 6.80 3hmoA1 GLN 792 HE22 0.01 0.69 0.15 -0.04 7.69 8.50 3hmoA1 ILE 793 H 0.02 0.45 0.07 -0.55 8.25 8.24 3hmoA1 ILE 793 HA 0.01 0.02 0.30 -0.75 4.18 3.76 3hmoA1 ILE 793 HB 0.03 0.14 0.17 -0.04 1.89 2.18 3hmoA1 ILE 793 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 3hmoA1 ILE 793 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 3hmoA1 ILE 793 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.76 3hmoA1 ILE 793 HD13 0.00 -0.02 0.04 -0.04 0.88 0.85 3hmoA1 GLN 794 H 0.02 0.09 0.10 -0.55 8.47 8.14 3hmoA1 GLN 794 HA 0.02 -0.01 0.08 -0.75 4.36 3.70 3hmoA1 GLN 794 HB2 0.04 0.24 0.37 -0.04 2.15 2.76 3hmoA1 GLN 794 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 3hmoA1 GLN 794 HG2 0.03 -0.09 -0.02 -0.04 2.40 2.28 3hmoA1 GLN 794 HG3 0.03 -0.02 -0.30 -0.04 2.39 2.05 3hmoA1 GLN 794 HE21 0.05 -0.06 -0.00 -0.04 6.97 6.92 3hmoA1 GLN 794 HE22 0.04 -0.06 -0.02 -0.04 7.69 7.60