============================================================================= 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 -45.156 -27.689 -5.542 -99.200 -91.000 PHE 25 1.000 -46.699 -16.346 -6.594 -99.200 -91.000 TYR 35 0.840 -39.153 -28.165 -6.319 -99.200 -91.000 TYR 39 0.840 -51.526 -17.254 -11.704 -99.200 -91.000 TYR 53 0.840 -48.776 -17.010 -22.956 -99.200 -91.000 TYR 59 0.840 -39.718 -26.106 -29.909 -99.200 -91.000 HIS 66 0.900 -32.441 -33.000 -26.546 -99.200 -91.000 TYR 74 0.840 -37.334 -29.610 -10.989 -99.200 -91.000 TYR 76 0.840 -46.549 -29.001 -18.681 -99.200 -91.000 TYR 82 0.840 -55.174 -23.085 -13.047 -99.200 -91.000 TYR 84 0.840 -51.011 -22.301 -10.357 -99.200 -91.000 TRP 97 1.040 -23.326 -12.320 -9.514 -99.200 -91.000 TRP6 97 1.020 -21.629 -12.239 -11.158 -99.200 -91.000 TRP 107 1.040 -11.868 -20.270 -13.594 -99.200 -91.000 TRP6 107 1.020 -13.752 -21.146 -12.456 -99.200 -91.000 TYR 112 0.840 -21.296 -16.625 -14.050 -99.200 -91.000 TRP 113 1.040 -18.148 -16.697 -24.243 -99.200 -91.000 TRP6 113 1.020 -19.755 -15.282 -25.229 -99.200 -91.000 HIS 121 0.900 -24.009 -26.019 -30.262 -99.200 -91.000 HIS 124 0.900 -28.614 -20.349 -31.987 -99.200 -91.000 HIS 126 0.900 -33.248 -29.896 -30.125 -99.200 -91.000 HIS 130 0.900 -34.333 -15.473 -26.071 -99.200 -91.000 PHE 138 1.000 -28.140 -16.519 -20.842 -99.200 -91.000 PHE 150 1.000 -36.049 -23.079 -24.558 -99.200 -91.000 TYR 164 0.840 -27.952 -6.472 -23.500 -99.200 -91.000 TRP 182 1.040 -25.460 -7.085 -31.863 -99.200 -91.000 TRP6 182 1.020 -23.983 -5.886 -33.272 -99.200 -91.000 TYR 189 0.840 -18.193 -3.585 -25.559 -99.200 -91.000 TYR 190 0.840 -23.564 -4.812 -18.096 -99.200 -91.000 TYR 193 0.840 -13.948 -3.756 -23.399 -99.200 -91.000 PHE 198 1.000 -23.662 0.241 -30.894 -99.200 -91.000 HIS 209 0.900 -30.789 6.540 -37.752 -99.200 -91.000 HIS 216 0.900 -21.188 4.445 -33.063 -99.200 -91.000 PHE 220 1.000 -14.780 -4.263 -30.273 -99.200 -91.000 HIS 252 0.900 -11.937 -16.975 -29.938 -99.200 -91.000 TYR 254 0.840 -13.121 -15.681 -23.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmpA1 GLU 516 HA -0.07 -0.08 0.23 -0.75 4.29 3.62 3hmpA1 GLU 516 HB2 -0.12 -0.02 -0.07 -0.04 2.09 1.84 3hmpA1 GLU 516 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.91 3hmpA1 GLU 516 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 3hmpA1 GLU 516 HG3 -0.05 0.02 0.07 -0.04 2.34 2.34 3hmpA1 CYS 517 H -0.11 0.19 0.16 -0.55 8.50 8.19 3hmpA1 CYS 517 HA -0.09 0.24 1.03 -0.75 4.58 5.01 3hmpA1 CYS 517 HB2 -0.07 -0.07 -0.07 -0.04 2.97 2.72 3hmpA1 CYS 517 HB3 -0.07 -0.04 -0.08 -0.04 2.97 2.74 3hmpA1 ILE 518 H -0.07 0.68 0.33 -0.55 8.25 8.64 3hmpA1 ILE 518 HA -0.24 0.12 0.80 -0.75 4.18 4.11 3hmpA1 ILE 518 HB -0.24 -0.02 -0.03 -0.04 1.89 1.56 3hmpA1 ILE 518 HG12 -0.36 0.04 -0.11 -0.04 1.49 1.03 3hmpA1 ILE 518 HG13 -0.31 -0.06 -0.50 -0.04 1.21 0.30 3hmpA1 ILE 518 HG23 -0.90 0.01 -0.18 -0.04 0.93 -0.19 3hmpA1 ILE 518 HD13 -0.35 -0.00 -0.16 -0.04 0.88 0.32 3hmpA1 SER 519 H -0.20 0.17 0.10 -0.55 8.46 7.98 3hmpA1 SER 519 HA -0.00 0.38 0.85 -0.75 4.49 4.97 3hmpA1 SER 519 HB2 -0.05 0.03 -0.11 -0.04 3.95 3.78 3hmpA1 SER 519 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 3hmpA1 VAL 520 H 0.09 0.71 0.04 -0.55 8.24 8.54 3hmpA1 VAL 520 HA 0.05 0.07 0.64 -0.75 4.13 4.13 3hmpA1 VAL 520 HB 0.10 0.04 -0.06 -0.04 2.12 2.16 3hmpA1 VAL 520 HG13 0.08 -0.00 -0.28 -0.04 0.97 0.73 3hmpA1 VAL 520 HG23 -0.22 0.01 -0.42 -0.04 0.95 0.28 3hmpA1 LYS 521 H 0.07 0.15 0.03 -0.55 8.42 8.12 3hmpA1 LYS 521 HA 0.02 0.04 0.32 -0.75 4.32 3.95 3hmpA1 LYS 521 HB2 0.02 0.14 0.07 -0.04 1.87 2.05 3hmpA1 LYS 521 HB3 -0.01 0.03 0.21 -0.04 1.79 1.98 3hmpA1 LYS 521 HG2 0.03 -0.15 -0.29 -0.04 1.46 1.01 3hmpA1 LYS 521 HG3 -0.04 0.04 -0.04 -0.04 1.46 1.38 3hmpA1 LYS 521 HD2 0.00 -0.07 0.11 -0.04 1.69 1.69 3hmpA1 LYS 521 HD3 -0.03 0.08 0.18 -0.04 1.68 1.87 3hmpA1 LYS 521 HE2 -0.13 0.06 0.11 -0.04 2.99 2.99 3hmpA1 LYS 521 HE3 -0.05 -0.01 0.08 -0.04 2.99 2.97 3hmpA1 GLY 522 H 0.02 0.04 -0.30 -0.55 8.43 7.65 3hmpA1 GLY 522 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 3hmpA1 GLY 522 HA3 -0.01 0.17 0.49 -0.51 4.01 4.15 3hmpA1 ARG 523 H 0.00 0.44 -0.61 -0.55 8.46 7.74 3hmpA1 ARG 523 HA -0.13 0.06 0.50 -0.75 4.34 4.02 3hmpA1 ARG 523 HB2 -0.01 0.11 0.06 -0.04 1.90 2.02 3hmpA1 ARG 523 HB3 -0.36 -0.03 -0.02 -0.04 1.80 1.35 3hmpA1 ARG 523 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 3hmpA1 ARG 523 HG3 -0.04 0.11 -0.02 -0.04 1.67 1.68 3hmpA1 ARG 523 HD2 0.00 0.05 -0.00 -0.04 3.22 3.23 3hmpA1 ARG 523 HD3 -0.09 -0.06 -0.02 -0.04 3.22 3.01 3hmpA1 ILE 524 H -0.22 0.12 0.21 -0.55 8.25 7.82 3hmpA1 ILE 524 HA -0.08 0.18 0.71 -0.75 4.18 4.25 3hmpA1 ILE 524 HB -0.13 -0.04 0.11 -0.04 1.89 1.78 3hmpA1 ILE 524 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.34 3hmpA1 ILE 524 HG13 -0.06 -0.02 -0.16 -0.04 1.21 0.93 3hmpA1 ILE 524 HG23 -0.07 0.00 -0.21 -0.04 0.93 0.61 3hmpA1 ILE 524 HD13 -0.07 -0.03 0.06 -0.04 0.88 0.80 3hmpA1 TYR 525 H 0.05 0.61 0.33 -0.55 8.29 8.73 3hmpA1 TYR 525 HA -0.04 0.31 0.95 -0.75 4.56 5.02 3hmpA1 TYR 525 HB2 -0.11 -0.03 0.04 -0.04 3.06 2.92 3hmpA1 TYR 525 HB3 -0.04 -0.01 -0.16 -0.04 2.98 2.73 3hmpA1 TYR 525 HD2 -0.07 0.08 -0.31 -0.04 7.15 6.81 3hmpA1 TYR 525 HE2 -0.33 0.02 -0.16 -0.04 6.85 6.34 3hmpA1 SER 526 H 0.04 0.49 0.28 -0.55 8.46 8.73 3hmpA1 SER 526 HA -0.02 0.24 1.03 -0.75 4.49 4.99 3hmpA1 SER 526 HB2 -0.01 0.15 0.07 -0.04 3.95 4.13 3hmpA1 SER 526 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 3hmpA1 ILE 527 H -0.04 0.62 0.26 -0.55 8.25 8.54 3hmpA1 ILE 527 HA 0.02 0.08 0.66 -0.75 4.18 4.19 3hmpA1 ILE 527 HB -0.08 0.07 0.01 -0.04 1.89 1.85 3hmpA1 ILE 527 HG12 -0.23 -0.03 -0.19 -0.04 1.49 1.00 3hmpA1 ILE 527 HG13 -0.17 0.01 -0.20 -0.04 1.21 0.80 3hmpA1 ILE 527 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.69 3hmpA1 ILE 527 HD13 -0.60 -0.02 -0.21 -0.04 0.88 0.01 3hmpA1 LEU 528 H 0.07 0.67 0.40 -0.55 8.37 8.97 3hmpA1 LEU 528 HA 0.03 0.14 0.81 -0.75 4.35 4.58 3hmpA1 LEU 528 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 3hmpA1 LEU 528 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3hmpA1 LEU 528 HG 0.05 0.01 -0.17 -0.04 1.64 1.49 3hmpA1 LEU 528 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 3hmpA1 LEU 528 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 3hmpA1 LYS 529 H 0.11 0.34 0.32 -0.55 8.42 8.64 3hmpA1 LYS 529 HA 0.10 0.11 0.33 -0.75 4.32 4.11 3hmpA1 LYS 529 HB2 0.06 0.02 0.14 -0.04 1.87 2.05 3hmpA1 LYS 529 HB3 0.05 0.19 0.02 -0.04 1.79 2.02 3hmpA1 LYS 529 HG2 0.06 -0.07 -0.19 -0.04 1.46 1.22 3hmpA1 LYS 529 HG3 0.06 -0.09 -0.36 -0.04 1.46 1.03 3hmpA1 LYS 529 HD2 0.04 0.06 -0.05 -0.04 1.69 1.70 3hmpA1 LYS 529 HD3 0.04 0.00 -0.07 -0.04 1.68 1.60 3hmpA1 LYS 529 HE2 0.04 -0.05 -0.09 -0.04 2.99 2.85 3hmpA1 LYS 529 HE3 0.03 0.03 -0.12 -0.04 2.99 2.90 3hmpA1 GLN 530 H 0.10 0.20 0.15 -0.55 8.47 8.37 3hmpA1 GLN 530 HA -0.02 0.12 1.04 -0.75 4.36 4.75 3hmpA1 GLN 530 HB2 0.10 -0.02 0.07 -0.04 2.15 2.26 3hmpA1 GLN 530 HB3 0.02 -0.02 0.12 -0.04 2.02 2.11 3hmpA1 GLN 530 HG2 -0.12 -0.03 -0.43 -0.04 2.40 1.78 3hmpA1 GLN 530 HG3 -0.44 0.15 0.11 -0.04 2.39 2.17 3hmpA1 GLN 530 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.95 3hmpA1 GLN 530 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 3hmpA1 ILE 531 H -0.08 0.34 0.22 -0.55 8.25 8.18 3hmpA1 ILE 531 HA -0.01 0.13 0.73 -0.75 4.18 4.29 3hmpA1 ILE 531 HB -0.04 -0.08 0.01 -0.04 1.89 1.73 3hmpA1 ILE 531 HG12 0.02 0.05 -0.08 -0.04 1.49 1.44 3hmpA1 ILE 531 HG13 0.03 -0.11 -0.16 -0.04 1.21 0.93 3hmpA1 ILE 531 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 3hmpA1 ILE 531 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 3hmpA1 GLY 532 H -0.15 0.36 0.30 -0.55 8.43 8.39 3hmpA1 GLY 532 HA2 -0.06 0.13 0.51 -0.51 4.01 4.08 3hmpA1 GLY 532 HA3 -0.09 -0.03 0.30 -0.51 4.01 3.68 3hmpA1 SER 533 H -0.05 0.19 0.24 -0.55 8.46 8.29 3hmpA1 SER 533 HA -0.06 0.09 0.64 -0.75 4.49 4.40 3hmpA1 SER 533 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 3hmpA1 SER 533 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 3hmpA1 GLY 534 H -0.01 0.06 0.16 -0.55 8.43 8.09 3hmpA1 GLY 534 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 3hmpA1 GLY 534 HA3 -0.00 0.01 0.14 -0.51 4.01 3.65 3hmpA1 GLY 535 H 0.01 0.05 0.16 -0.55 8.43 8.10 3hmpA1 GLY 535 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 3hmpA1 GLY 535 HA3 -0.01 0.15 0.78 -0.51 4.01 4.41 3hmpA1 SER 536 H -0.00 0.07 0.17 -0.55 8.46 8.15 3hmpA1 SER 536 HA 0.01 0.11 0.62 -0.75 4.49 4.47 3hmpA1 SER 536 HB2 -0.03 0.12 0.27 -0.04 3.95 4.27 3hmpA1 SER 536 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 3hmpA1 SER 537 H -0.04 0.10 -0.55 -0.55 8.46 7.43 3hmpA1 SER 537 HA -0.14 0.35 1.03 -0.75 4.49 4.98 3hmpA1 SER 537 HB2 -0.14 -0.10 -0.09 -0.04 3.95 3.58 3hmpA1 SER 537 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 3hmpA1 LYS 538 H 0.04 0.68 0.34 -0.55 8.42 8.93 3hmpA1 LYS 538 HA -0.12 0.22 0.58 -0.75 4.32 4.25 3hmpA1 LYS 538 HB2 0.10 -0.07 0.02 -0.04 1.87 1.88 3hmpA1 LYS 538 HB3 -0.47 0.06 0.06 -0.04 1.79 1.40 3hmpA1 LYS 538 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 3hmpA1 LYS 538 HG3 0.16 -0.03 -0.44 -0.04 1.46 1.11 3hmpA1 LYS 538 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 3hmpA1 LYS 538 HD3 0.09 -0.04 -0.07 -0.04 1.68 1.62 3hmpA1 LYS 538 HE2 0.26 -0.01 -0.10 -0.04 2.99 3.10 3hmpA1 LYS 538 HE3 0.38 -0.01 -0.09 -0.04 2.99 3.23 3hmpA1 VAL 539 H -0.27 0.42 0.28 -0.55 8.24 8.12 3hmpA1 VAL 539 HA -0.07 0.35 1.08 -0.75 4.13 4.74 3hmpA1 VAL 539 HB -0.09 -0.19 0.17 -0.04 2.12 1.96 3hmpA1 VAL 539 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 3hmpA1 VAL 539 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 3hmpA1 PHE 540 H 0.13 0.64 0.32 -0.55 8.34 8.88 3hmpA1 PHE 540 HA 0.03 0.10 1.21 -0.75 4.62 5.21 3hmpA1 PHE 540 HB2 0.02 -0.05 0.04 -0.04 3.15 3.12 3hmpA1 PHE 540 HB3 0.02 0.12 -0.01 -0.04 3.06 3.14 3hmpA1 PHE 540 HD2 0.05 0.08 -0.14 -0.04 7.28 7.23 3hmpA1 PHE 540 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 3hmpA1 PHE 540 HZ -0.02 -0.00 -0.09 -0.04 7.32 7.16 3hmpA1 GLN 541 H 0.16 0.58 0.35 -0.55 8.47 9.01 3hmpA1 GLN 541 HA 0.10 0.25 0.97 -0.75 4.36 4.93 3hmpA1 GLN 541 HB2 0.07 -0.01 0.08 -0.04 2.15 2.24 3hmpA1 GLN 541 HB3 0.08 -0.12 0.20 -0.04 2.02 2.14 3hmpA1 GLN 541 HG2 0.06 0.03 -0.04 -0.04 2.40 2.41 3hmpA1 GLN 541 HG3 0.05 0.04 0.06 -0.04 2.39 2.51 3hmpA1 GLN 541 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 3hmpA1 GLN 541 HE22 0.03 0.05 -0.03 -0.04 7.69 7.70 3hmpA1 VAL 542 H 0.12 0.70 0.42 -0.55 8.24 8.93 3hmpA1 VAL 542 HA 0.09 0.20 1.06 -0.75 4.13 4.73 3hmpA1 VAL 542 HB 0.16 0.03 -0.13 -0.04 2.12 2.14 3hmpA1 VAL 542 HG13 0.06 -0.03 -0.46 -0.04 0.97 0.50 3hmpA1 VAL 542 HG23 0.10 0.00 -0.33 -0.04 0.95 0.68 3hmpA1 LEU 543 H 0.13 0.59 0.31 -0.55 8.37 8.85 3hmpA1 LEU 543 HA 0.18 0.36 0.87 -0.75 4.35 5.00 3hmpA1 LEU 543 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 3hmpA1 LEU 543 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 3hmpA1 LEU 543 HG 0.05 -0.06 -0.30 -0.04 1.64 1.28 3hmpA1 LEU 543 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 3hmpA1 LEU 543 HD23 0.03 0.05 -0.22 -0.04 0.89 0.71 3hmpA1 ASN 544 H 0.24 0.48 0.19 -0.55 8.53 8.89 3hmpA1 ASN 544 HA -0.30 0.30 0.82 -0.75 4.76 4.83 3hmpA1 ASN 544 HB2 -0.29 -0.03 0.18 -0.04 2.88 2.70 3hmpA1 ASN 544 HB3 -0.01 0.08 0.05 -0.04 2.79 2.87 3hmpA1 ASN 544 HD21 0.11 0.03 -0.02 -0.04 7.03 7.10 3hmpA1 ASN 544 HD22 0.04 0.08 -0.01 -0.04 7.74 7.80 3hmpA1 GLU 545 H -0.18 0.18 0.20 -0.55 8.60 8.25 3hmpA1 GLU 545 HA -0.07 0.14 0.31 -0.75 4.29 3.92 3hmpA1 GLU 545 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 3hmpA1 GLU 545 HB3 -0.12 0.03 0.18 -0.04 1.99 2.04 3hmpA1 GLU 545 HG2 -0.09 -0.02 0.07 -0.04 2.34 2.25 3hmpA1 GLU 545 HG3 -0.06 0.03 -0.22 -0.04 2.34 2.06 3hmpA1 LYS 546 H -0.04 0.00 -0.27 -0.55 8.42 7.56 3hmpA1 LYS 546 HA -0.02 0.19 0.63 -0.75 4.32 4.38 3hmpA1 LYS 546 HB2 0.00 -0.07 0.00 -0.04 1.87 1.77 3hmpA1 LYS 546 HB3 -0.01 0.06 0.13 -0.04 1.79 1.93 3hmpA1 LYS 546 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 3hmpA1 LYS 546 HG3 -0.03 -0.10 -0.02 -0.04 1.46 1.27 3hmpA1 LYS 546 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 3hmpA1 LYS 546 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3hmpA1 LYS 546 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 3hmpA1 LYS 546 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 3hmpA1 LYS 547 H -0.00 0.54 -0.55 -0.55 8.42 7.86 3hmpA1 LYS 547 HA 0.02 0.09 0.21 -0.75 4.32 3.89 3hmpA1 LYS 547 HB2 -0.00 0.14 0.04 -0.04 1.87 2.01 3hmpA1 LYS 547 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 3hmpA1 LYS 547 HG2 -0.01 0.03 -0.29 -0.04 1.46 1.15 3hmpA1 LYS 547 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.31 3hmpA1 LYS 547 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3hmpA1 LYS 547 HD3 0.00 0.08 -0.03 -0.04 1.68 1.70 3hmpA1 LYS 547 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 3hmpA1 LYS 547 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3hmpA1 GLN 548 H 0.05 -0.09 -0.34 -0.55 8.47 7.55 3hmpA1 GLN 548 HA -0.06 0.14 0.74 -0.75 4.36 4.42 3hmpA1 GLN 548 HB2 0.15 -0.13 0.04 -0.04 2.15 2.17 3hmpA1 GLN 548 HB3 -0.18 0.09 -0.01 -0.04 2.02 1.88 3hmpA1 GLN 548 HG2 -0.04 0.04 0.00 -0.04 2.40 2.36 3hmpA1 GLN 548 HG3 -0.00 0.07 -0.15 -0.04 2.39 2.26 3hmpA1 GLN 548 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 3hmpA1 GLN 548 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.65 3hmpA1 ILE 549 H -0.18 0.11 0.20 -0.55 8.25 7.82 3hmpA1 ILE 549 HA -0.00 0.33 0.76 -0.75 4.18 4.51 3hmpA1 ILE 549 HB -0.05 0.02 0.12 -0.04 1.89 1.94 3hmpA1 ILE 549 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.42 3hmpA1 ILE 549 HG13 0.02 0.14 0.13 -0.04 1.21 1.47 3hmpA1 ILE 549 HG23 -0.11 -0.03 0.03 -0.04 0.93 0.77 3hmpA1 ILE 549 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 3hmpA1 TYR 550 H 0.12 0.67 0.42 -0.55 8.29 8.95 3hmpA1 TYR 550 HA 0.06 0.04 0.69 -0.75 4.56 4.60 3hmpA1 TYR 550 HB2 0.02 -0.08 -0.16 -0.04 3.06 2.80 3hmpA1 TYR 550 HB3 0.02 0.12 0.04 -0.04 2.98 3.12 3hmpA1 TYR 550 HD2 0.05 0.05 -0.25 -0.04 7.15 6.96 3hmpA1 TYR 550 HE2 -0.59 -0.08 -0.13 -0.04 6.85 6.01 3hmpA1 ALA 551 H 0.19 0.64 0.06 -0.55 8.40 8.74 3hmpA1 ALA 551 HA 0.11 0.35 0.98 -0.75 4.34 5.03 3hmpA1 ALA 551 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.39 3hmpA1 ILE 552 H 0.13 0.59 0.23 -0.55 8.25 8.64 3hmpA1 ILE 552 HA 0.05 0.42 1.16 -0.75 4.18 5.06 3hmpA1 ILE 552 HB 0.11 -0.04 0.04 -0.04 1.89 1.96 3hmpA1 ILE 552 HG12 -0.23 0.03 -0.17 -0.04 1.49 1.09 3hmpA1 ILE 552 HG13 -0.23 -0.04 -0.29 -0.04 1.21 0.61 3hmpA1 ILE 552 HG23 0.22 -0.02 -0.31 -0.04 0.93 0.77 3hmpA1 ILE 552 HD13 -0.55 -0.01 -0.23 -0.04 0.88 0.06 3hmpA1 LYS 553 H 0.08 0.59 0.28 -0.55 8.42 8.82 3hmpA1 LYS 553 HA 0.06 0.19 0.99 -0.75 4.32 4.81 3hmpA1 LYS 553 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 3hmpA1 LYS 553 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 3hmpA1 LYS 553 HG2 -0.07 -0.04 -0.32 -0.04 1.46 0.98 3hmpA1 LYS 553 HG3 -0.05 0.06 -0.09 -0.04 1.46 1.33 3hmpA1 LYS 553 HD2 -0.09 0.02 -0.10 -0.04 1.69 1.48 3hmpA1 LYS 553 HD3 -0.11 -0.01 -0.09 -0.04 1.68 1.43 3hmpA1 LYS 553 HE2 -0.21 -0.03 -0.16 -0.04 2.99 2.55 3hmpA1 LYS 553 HE3 -0.15 0.01 -0.15 -0.04 2.99 2.66 3hmpA1 TYR 554 H 0.17 0.94 0.42 -0.55 8.29 9.27 3hmpA1 TYR 554 HA -0.03 0.31 1.08 -0.75 4.56 5.16 3hmpA1 TYR 554 HB2 0.37 -0.02 -0.02 -0.04 3.06 3.35 3hmpA1 TYR 554 HB3 0.25 0.01 0.15 -0.04 2.98 3.35 3hmpA1 TYR 554 HD2 -0.42 -0.01 -0.05 -0.04 7.15 6.63 3hmpA1 TYR 554 HE2 -0.14 -0.03 -0.10 -0.04 6.85 6.55 3hmpA1 VAL 555 H -0.39 0.63 0.34 -0.55 8.24 8.27 3hmpA1 VAL 555 HA -0.43 0.30 0.99 -0.75 4.13 4.24 3hmpA1 VAL 555 HB -0.21 -0.11 0.07 -0.04 2.12 1.83 3hmpA1 VAL 555 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 3hmpA1 VAL 555 HG23 -0.26 0.01 -0.22 -0.04 0.95 0.44 3hmpA1 ASN 556 H -0.38 0.77 0.29 -0.55 8.53 8.67 3hmpA1 ASN 556 HA -0.15 0.16 0.96 -0.75 4.76 4.97 3hmpA1 ASN 556 HB2 -0.01 0.05 0.15 -0.04 2.88 3.02 3hmpA1 ASN 556 HB3 -0.04 -0.02 0.28 -0.04 2.79 2.97 3hmpA1 ASN 556 HD21 0.10 -0.01 0.04 -0.04 7.03 7.11 3hmpA1 ASN 556 HD22 0.18 0.04 0.04 -0.04 7.74 7.96 3hmpA1 LEU 557 H -0.00 0.71 0.16 -0.55 8.37 8.69 3hmpA1 LEU 557 HA 0.02 0.12 0.61 -0.75 4.35 4.34 3hmpA1 LEU 557 HB2 -0.01 0.08 -0.29 -0.04 1.64 1.37 3hmpA1 LEU 557 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 3hmpA1 LEU 557 HG -0.02 -0.03 -0.36 -0.04 1.64 1.18 3hmpA1 LEU 557 HD13 -0.03 -0.00 -0.24 -0.04 0.93 0.62 3hmpA1 LEU 557 HD23 0.12 -0.00 -0.23 -0.04 0.89 0.74 3hmpA1 GLU 558 H 0.02 0.09 -0.15 -0.55 8.60 8.01 3hmpA1 GLU 558 HA 0.01 0.12 0.27 -0.75 4.29 3.94 3hmpA1 GLU 558 HB2 0.03 -0.03 0.11 -0.04 2.09 2.17 3hmpA1 GLU 558 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 3hmpA1 GLU 558 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 3hmpA1 GLU 558 HG3 0.03 0.03 0.08 -0.04 2.34 2.43 3hmpA1 GLU 559 H 0.01 0.09 -0.24 -0.55 8.60 7.91 3hmpA1 GLU 559 HA -0.01 0.23 0.82 -0.75 4.29 4.58 3hmpA1 GLU 559 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 3hmpA1 GLU 559 HB3 -0.00 -0.00 0.15 -0.04 1.99 2.10 3hmpA1 GLU 559 HG2 0.01 0.05 -0.24 -0.04 2.34 2.12 3hmpA1 GLU 559 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 3hmpA1 ALA 560 H -0.02 0.48 -0.30 -0.55 8.40 8.01 3hmpA1 ALA 560 HA -0.07 0.03 0.59 -0.75 4.34 4.14 3hmpA1 ALA 560 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 3hmpA1 ASP 561 H -0.08 0.12 0.21 -0.55 8.40 8.10 3hmpA1 ASP 561 HA -0.05 0.21 0.60 -0.75 4.63 4.64 3hmpA1 ASP 561 HB2 -0.05 -0.07 0.21 -0.04 2.71 2.76 3hmpA1 ASP 561 HB3 -0.04 0.15 0.15 -0.04 2.70 2.91 3hmpA1 ASN 562 H -0.05 0.19 0.18 -0.55 8.53 8.30 3hmpA1 ASN 562 HA -0.07 0.14 0.29 -0.75 4.76 4.37 3hmpA1 ASN 562 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.92 3hmpA1 ASN 562 HB3 -0.04 0.05 0.03 -0.04 2.79 2.79 3hmpA1 ASN 562 HD21 -0.02 0.05 0.04 -0.04 7.03 7.05 3hmpA1 ASN 562 HD22 -0.03 0.00 0.05 -0.04 7.74 7.73 3hmpA1 GLN 563 H -0.06 0.08 -0.07 -0.55 8.47 7.87 3hmpA1 GLN 563 HA -0.06 0.13 0.45 -0.75 4.36 4.13 3hmpA1 GLN 563 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 3hmpA1 GLN 563 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 3hmpA1 GLN 563 HG2 -0.05 0.02 -0.10 -0.04 2.40 2.23 3hmpA1 GLN 563 HG3 -0.04 0.03 0.03 -0.04 2.39 2.38 3hmpA1 GLN 563 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.93 3hmpA1 GLN 563 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 3hmpA1 THR 564 H -0.13 0.04 -0.28 -0.55 8.28 7.36 3hmpA1 THR 564 HA -0.25 0.04 0.47 -0.75 4.39 3.89 3hmpA1 THR 564 HB -0.27 0.13 0.08 -0.04 4.32 4.21 3hmpA1 THR 564 HG23 -0.55 0.00 -0.04 -0.04 1.22 0.59 3hmpA1 LEU 565 H -0.24 0.64 -0.10 -0.55 8.37 8.12 3hmpA1 LEU 565 HA -0.32 0.00 0.38 -0.75 4.35 3.66 3hmpA1 LEU 565 HB2 -0.11 0.03 0.13 -0.04 1.64 1.65 3hmpA1 LEU 565 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 3hmpA1 LEU 565 HG -0.13 0.08 -0.09 -0.04 1.64 1.46 3hmpA1 LEU 565 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3hmpA1 LEU 565 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3hmpA1 ASP 566 H -0.11 0.69 -0.16 -0.55 8.40 8.27 3hmpA1 ASP 566 HA -0.03 -0.01 0.43 -0.75 4.63 4.27 3hmpA1 ASP 566 HB2 -0.05 0.10 0.16 -0.04 2.71 2.89 3hmpA1 ASP 566 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 3hmpA1 SER 567 H -0.09 0.48 -0.18 -0.55 8.46 8.12 3hmpA1 SER 567 HA 0.03 0.07 0.49 -0.75 4.49 4.33 3hmpA1 SER 567 HB2 0.04 0.21 -0.01 -0.04 3.95 4.14 3hmpA1 SER 567 HB3 -0.02 0.09 0.15 -0.04 3.93 4.11 3hmpA1 TYR 568 H 0.02 0.49 -0.17 -0.55 8.29 8.08 3hmpA1 TYR 568 HA -0.06 -0.02 0.44 -0.75 4.56 4.16 3hmpA1 TYR 568 HB2 -0.05 0.21 0.16 -0.04 3.06 3.33 3hmpA1 TYR 568 HB3 -0.07 -0.04 -0.05 -0.04 2.98 2.77 3hmpA1 TYR 568 HD2 -0.06 -0.08 -0.11 -0.04 7.15 6.86 3hmpA1 TYR 568 HE2 -0.06 -0.05 -0.05 -0.04 6.85 6.65 3hmpA1 ARG 569 H 0.06 0.58 -0.02 -0.55 8.46 8.53 3hmpA1 ARG 569 HA -0.02 0.02 0.47 -0.75 4.34 4.06 3hmpA1 ARG 569 HB2 0.00 0.10 0.09 -0.04 1.90 2.06 3hmpA1 ARG 569 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.71 3hmpA1 ARG 569 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 3hmpA1 ARG 569 HG3 0.01 0.06 0.02 -0.04 1.67 1.73 3hmpA1 ARG 569 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.05 3hmpA1 ARG 569 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3hmpA1 ASN 570 H 0.04 0.43 -0.33 -0.55 8.53 8.13 3hmpA1 ASN 570 HA 0.04 0.04 0.48 -0.75 4.76 4.57 3hmpA1 ASN 570 HB2 0.05 0.16 0.14 -0.04 2.88 3.19 3hmpA1 ASN 570 HB3 0.09 0.06 0.11 -0.04 2.79 3.01 3hmpA1 ASN 570 HD21 0.19 0.02 -0.00 -0.04 7.03 7.20 3hmpA1 ASN 570 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 3hmpA1 GLU 571 H 0.06 0.52 -0.14 -0.55 8.60 8.49 3hmpA1 GLU 571 HA 0.14 0.07 0.49 -0.75 4.29 4.24 3hmpA1 GLU 571 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3hmpA1 GLU 571 HB3 -0.05 0.10 0.11 -0.04 1.99 2.11 3hmpA1 GLU 571 HG2 -0.20 0.09 -0.12 -0.04 2.34 2.08 3hmpA1 GLU 571 HG3 -0.11 0.02 0.10 -0.04 2.34 2.31 3hmpA1 ILE 572 H -0.06 0.47 -0.23 -0.55 8.25 7.88 3hmpA1 ILE 572 HA -0.20 0.02 0.37 -0.75 4.18 3.62 3hmpA1 ILE 572 HB -0.19 0.09 0.12 -0.04 1.89 1.87 3hmpA1 ILE 572 HG12 -0.27 -0.05 -0.02 -0.04 1.49 1.11 3hmpA1 ILE 572 HG13 -0.16 0.14 0.06 -0.04 1.21 1.22 3hmpA1 ILE 572 HG23 -0.72 -0.01 -0.18 -0.04 0.93 -0.02 3hmpA1 ILE 572 HD13 -0.21 -0.03 -0.10 -0.04 0.88 0.51 3hmpA1 ALA 573 H -0.06 0.53 -0.18 -0.55 8.40 8.14 3hmpA1 ALA 573 HA -0.06 0.01 0.45 -0.75 4.34 3.99 3hmpA1 ALA 573 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 3hmpA1 TYR 574 H 0.12 0.47 -0.24 -0.55 8.29 8.09 3hmpA1 TYR 574 HA 0.06 0.05 0.49 -0.75 4.56 4.41 3hmpA1 TYR 574 HB2 0.18 0.09 0.17 -0.04 3.06 3.46 3hmpA1 TYR 574 HB3 0.34 -0.03 -0.05 -0.04 2.98 3.20 3hmpA1 TYR 574 HD2 0.01 0.06 0.02 -0.04 7.15 7.20 3hmpA1 TYR 574 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 3hmpA1 LEU 575 H 0.06 0.64 -0.06 -0.55 8.37 8.47 3hmpA1 LEU 575 HA 0.03 0.01 0.35 -0.75 4.35 3.98 3hmpA1 LEU 575 HB2 -0.44 -0.03 0.08 -0.04 1.64 1.20 3hmpA1 LEU 575 HB3 -0.17 0.07 0.12 -0.04 1.64 1.61 3hmpA1 LEU 575 HG -0.14 -0.01 -0.21 -0.04 1.64 1.24 3hmpA1 LEU 575 HD13 -0.28 0.02 -0.06 -0.04 0.93 0.57 3hmpA1 LEU 575 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 3hmpA1 ASN 576 H -0.01 0.48 -0.32 -0.55 8.53 8.13 3hmpA1 ASN 576 HA 0.02 0.03 0.41 -0.75 4.76 4.47 3hmpA1 ASN 576 HB2 -0.00 0.15 0.12 -0.04 2.88 3.12 3hmpA1 ASN 576 HB3 0.03 0.08 0.08 -0.04 2.79 2.93 3hmpA1 ASN 576 HD21 0.13 -0.04 -0.03 -0.04 7.03 7.04 3hmpA1 ASN 576 HD22 0.10 0.00 -0.04 -0.04 7.74 7.76 3hmpA1 LYS 577 H 0.04 0.46 -0.10 -0.55 8.42 8.27 3hmpA1 LYS 577 HA 0.05 0.02 0.57 -0.75 4.32 4.21 3hmpA1 LYS 577 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 3hmpA1 LYS 577 HB3 0.00 0.07 0.20 -0.04 1.79 2.03 3hmpA1 LYS 577 HG2 0.02 0.00 -0.26 -0.04 1.46 1.18 3hmpA1 LYS 577 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 3hmpA1 LYS 577 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.57 3hmpA1 LYS 577 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 3hmpA1 LYS 577 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3hmpA1 LYS 577 HE3 0.11 -0.04 -0.02 -0.04 2.99 3.00 3hmpA1 LEU 578 H 0.12 0.73 -0.02 -0.55 8.37 8.66 3hmpA1 LEU 578 HA 0.05 0.05 0.24 -0.75 4.35 3.94 3hmpA1 LEU 578 HB2 0.19 0.05 -0.03 -0.04 1.64 1.81 3hmpA1 LEU 578 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 3hmpA1 LEU 578 HG 0.13 0.14 0.00 -0.04 1.64 1.87 3hmpA1 LEU 578 HD13 -0.45 -0.00 -0.10 -0.04 0.93 0.33 3hmpA1 LEU 578 HD23 -0.54 -0.03 -0.07 -0.04 0.89 0.21 3hmpA1 GLN 579 H 0.08 0.29 -0.57 -0.55 8.47 7.72 3hmpA1 GLN 579 HA 0.05 0.09 0.44 -0.75 4.36 4.18 3hmpA1 GLN 579 HB2 0.02 0.22 0.10 -0.04 2.15 2.45 3hmpA1 GLN 579 HB3 -0.01 -0.07 -0.07 -0.04 2.02 1.83 3hmpA1 GLN 579 HG2 -0.03 0.05 0.10 -0.04 2.40 2.47 3hmpA1 GLN 579 HG3 -0.00 0.38 0.16 -0.04 2.39 2.88 3hmpA1 GLN 579 HE21 -0.01 0.15 0.15 -0.04 6.97 7.22 3hmpA1 GLN 579 HE22 0.01 0.12 0.19 -0.04 7.69 7.97 3hmpA1 GLN 580 H 0.02 0.32 -0.16 -0.55 8.47 8.10 3hmpA1 GLN 580 HA -0.05 0.04 0.37 -0.75 4.36 3.96 3hmpA1 GLN 580 HB2 -0.24 0.08 0.01 -0.04 2.15 1.95 3hmpA1 GLN 580 HB3 -0.14 -0.06 0.13 -0.04 2.02 1.91 3hmpA1 GLN 580 HG2 -0.04 -0.07 0.06 -0.04 2.40 2.31 3hmpA1 GLN 580 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 3hmpA1 GLN 580 HE21 0.03 -0.04 0.12 -0.04 6.97 7.04 3hmpA1 GLN 580 HE22 0.01 -0.07 0.10 -0.04 7.69 7.70 3hmpA1 HIS 581 H 0.10 0.42 -0.74 -0.55 8.41 7.65 3hmpA1 HIS 581 HA 0.02 0.13 0.80 -0.75 4.63 4.83 3hmpA1 HIS 581 HB2 -0.05 0.16 0.07 -0.04 3.26 3.40 3hmpA1 HIS 581 HB3 0.04 -0.06 0.05 -0.04 3.20 3.19 3hmpA1 HIS 581 HD2 0.10 -0.03 -0.01 -0.04 6.97 6.99 3hmpA1 HIS 581 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 3hmpA1 SER 582 H 0.06 0.48 0.08 -0.55 8.46 8.53 3hmpA1 SER 582 HA 0.04 0.05 0.40 -0.75 4.49 4.22 3hmpA1 SER 582 HB2 0.04 0.19 0.05 -0.04 3.95 4.19 3hmpA1 SER 582 HB3 0.04 0.03 -0.02 -0.04 3.93 3.94 3hmpA1 ASP 583 H 0.02 0.16 0.10 -0.55 8.40 8.13 3hmpA1 ASP 583 HA 0.01 0.28 0.81 -0.75 4.63 4.98 3hmpA1 ASP 583 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 3hmpA1 ASP 583 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 3hmpA1 LYS 584 H 0.02 0.04 -0.32 -0.55 8.42 7.61 3hmpA1 LYS 584 HA 0.01 0.24 0.81 -0.75 4.32 4.63 3hmpA1 LYS 584 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.80 3hmpA1 LYS 584 HB3 0.02 0.07 0.24 -0.04 1.79 2.08 3hmpA1 LYS 584 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.34 3hmpA1 LYS 584 HG3 -0.02 0.02 0.11 -0.04 1.46 1.54 3hmpA1 LYS 584 HD2 -0.01 0.13 0.08 -0.04 1.69 1.85 3hmpA1 LYS 584 HD3 0.00 0.03 -0.33 -0.04 1.68 1.34 3hmpA1 LYS 584 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 3hmpA1 LYS 584 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hmpA1 ILE 585 H 0.03 0.32 -0.37 -0.55 8.25 7.68 3hmpA1 ILE 585 HA 0.07 0.04 0.84 -0.75 4.18 4.38 3hmpA1 ILE 585 HB 0.08 0.20 0.08 -0.04 1.89 2.21 3hmpA1 ILE 585 HG12 0.23 -0.02 -0.01 -0.04 1.49 1.64 3hmpA1 ILE 585 HG13 0.07 -0.12 -0.24 -0.04 1.21 0.88 3hmpA1 ILE 585 HG23 0.16 0.04 -0.16 -0.04 0.93 0.92 3hmpA1 ILE 585 HD13 0.04 0.01 -0.07 -0.04 0.88 0.81 3hmpA1 ILE 586 H -0.01 0.53 0.07 -0.55 8.25 8.28 3hmpA1 ILE 586 HA -0.03 -0.04 0.26 -0.75 4.18 3.62 3hmpA1 ILE 586 HB -0.05 0.03 -0.09 -0.04 1.89 1.73 3hmpA1 ILE 586 HG12 -0.05 0.04 -0.07 -0.04 1.49 1.38 3hmpA1 ILE 586 HG13 -0.02 -0.10 -0.00 -0.04 1.21 1.04 3hmpA1 ILE 586 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.70 3hmpA1 ILE 586 HD13 -0.04 0.04 -0.06 -0.04 0.88 0.79 3hmpA1 ARG 587 H -0.07 0.01 0.16 -0.55 8.46 8.00 3hmpA1 ARG 587 HA -0.18 0.20 0.59 -0.75 4.34 4.19 3hmpA1 ARG 587 HB2 -0.14 -0.09 0.20 -0.04 1.90 1.82 3hmpA1 ARG 587 HB3 -0.89 -0.06 -0.04 -0.04 1.80 0.76 3hmpA1 ARG 587 HG2 -0.11 -0.05 0.00 -0.04 1.67 1.47 3hmpA1 ARG 587 HG3 -0.33 0.06 -0.03 -0.04 1.67 1.34 3hmpA1 ARG 587 HD2 -0.08 0.07 -0.09 -0.04 3.22 3.07 3hmpA1 ARG 587 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.13 3hmpA1 LEU 588 H -0.17 0.31 0.14 -0.55 8.37 8.11 3hmpA1 LEU 588 HA -0.08 0.12 0.85 -0.75 4.35 4.49 3hmpA1 LEU 588 HB2 -0.09 0.02 -0.05 -0.04 1.64 1.48 3hmpA1 LEU 588 HB3 -0.05 0.06 0.09 -0.04 1.64 1.70 3hmpA1 LEU 588 HG 0.12 -0.02 -0.27 -0.04 1.64 1.43 3hmpA1 LEU 588 HD13 0.04 0.03 -0.04 -0.04 0.93 0.91 3hmpA1 LEU 588 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 3hmpA1 TYR 589 H 0.06 0.60 0.26 -0.55 8.29 8.65 3hmpA1 TYR 589 HA 0.06 0.10 0.58 -0.75 4.56 4.54 3hmpA1 TYR 589 HB2 -0.00 0.03 -0.01 -0.04 3.06 3.03 3hmpA1 TYR 589 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.87 3hmpA1 TYR 589 HD2 0.14 0.03 -0.21 -0.04 7.15 7.08 3hmpA1 TYR 589 HE2 0.15 -0.03 -0.15 -0.04 6.85 6.78 3hmpA1 ASP 590 H 0.16 0.41 0.24 -0.55 8.40 8.66 3hmpA1 ASP 590 HA 0.05 0.14 0.52 -0.75 4.63 4.59 3hmpA1 ASP 590 HB2 0.07 0.01 -0.43 -0.04 2.71 2.32 3hmpA1 ASP 590 HB3 0.04 -0.08 -0.14 -0.04 2.70 2.49 3hmpA1 TYR 591 H -0.21 0.30 0.21 -0.55 8.29 8.05 3hmpA1 TYR 591 HA 0.06 0.13 0.51 -0.75 4.56 4.51 3hmpA1 TYR 591 HB2 0.05 0.10 0.16 -0.04 3.06 3.32 3hmpA1 TYR 591 HB3 0.02 0.05 0.12 -0.04 2.98 3.13 3hmpA1 TYR 591 HD2 0.02 -0.02 -0.32 -0.04 7.15 6.78 3hmpA1 TYR 591 HE2 0.00 0.02 -0.09 -0.04 6.85 6.75 3hmpA1 GLU 592 H 0.28 0.70 0.39 -0.55 8.60 9.42 3hmpA1 GLU 592 HA 0.08 0.14 0.82 -0.75 4.29 4.58 3hmpA1 GLU 592 HB2 0.17 -0.08 0.01 -0.04 2.09 2.15 3hmpA1 GLU 592 HB3 0.40 0.00 0.16 -0.04 1.99 2.50 3hmpA1 GLU 592 HG2 0.25 0.02 -0.12 -0.04 2.34 2.45 3hmpA1 GLU 592 HG3 0.12 0.05 0.10 -0.04 2.34 2.57 3hmpA1 ILE 593 H 0.07 0.26 0.14 -0.55 8.25 8.18 3hmpA1 ILE 593 HA -0.00 0.25 1.04 -0.75 4.18 4.72 3hmpA1 ILE 593 HB 0.16 0.02 -0.10 -0.04 1.89 1.93 3hmpA1 ILE 593 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.25 3hmpA1 ILE 593 HG13 -0.01 0.13 0.07 -0.04 1.21 1.36 3hmpA1 ILE 593 HG23 0.17 -0.01 0.01 -0.04 0.93 1.06 3hmpA1 ILE 593 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3hmpA1 THR 594 H -0.32 0.69 0.35 -0.55 8.28 8.46 3hmpA1 THR 594 HA -0.13 0.23 0.82 -0.75 4.39 4.56 3hmpA1 THR 594 HB -0.20 -0.03 0.23 -0.04 4.32 4.27 3hmpA1 THR 594 HG23 -0.28 0.03 -0.12 -0.04 1.22 0.81 3hmpA1 ASP 595 H -0.10 0.16 0.16 -0.55 8.40 8.08 3hmpA1 ASP 595 HA -0.06 0.15 0.49 -0.75 4.63 4.46 3hmpA1 ASP 595 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.70 3hmpA1 ASP 595 HB3 -0.03 0.06 0.03 -0.04 2.70 2.73 3hmpA1 GLN 596 H -0.17 -0.05 -0.27 -0.55 8.47 7.44 3hmpA1 GLN 596 HA 0.01 0.21 0.78 -0.75 4.36 4.61 3hmpA1 GLN 596 HB2 0.07 -0.03 0.05 -0.04 2.15 2.20 3hmpA1 GLN 596 HB3 0.19 0.02 0.02 -0.04 2.02 2.20 3hmpA1 GLN 596 HG2 0.08 0.03 -0.01 -0.04 2.40 2.46 3hmpA1 GLN 596 HG3 0.04 0.06 -0.05 -0.04 2.39 2.41 3hmpA1 GLN 596 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 3hmpA1 GLN 596 HE22 0.01 0.11 -0.17 -0.04 7.69 7.59 3hmpA1 TYR 597 H -0.34 0.11 -0.01 -0.55 8.29 7.49 3hmpA1 TYR 597 HA -0.13 0.21 0.84 -0.75 4.56 4.72 3hmpA1 TYR 597 HB2 -0.21 0.13 0.08 -0.04 3.06 3.01 3hmpA1 TYR 597 HB3 0.02 0.04 -0.17 -0.04 2.98 2.84 3hmpA1 TYR 597 HD2 -0.06 0.02 -0.36 -0.04 7.15 6.71 3hmpA1 TYR 597 HE2 0.20 0.00 -0.10 -0.04 6.85 6.91 3hmpA1 ILE 598 H -0.12 0.61 0.39 -0.55 8.25 8.58 3hmpA1 ILE 598 HA 0.07 0.26 0.95 -0.75 4.18 4.70 3hmpA1 ILE 598 HB -0.10 -0.09 0.11 -0.04 1.89 1.77 3hmpA1 ILE 598 HG12 -0.00 0.04 0.02 -0.04 1.49 1.51 3hmpA1 ILE 598 HG13 -0.02 -0.07 -0.30 -0.04 1.21 0.77 3hmpA1 ILE 598 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3hmpA1 ILE 598 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 3hmpA1 TYR 599 H 0.28 0.68 0.36 -0.55 8.29 9.07 3hmpA1 TYR 599 HA 0.16 0.36 0.92 -0.75 4.56 5.25 3hmpA1 TYR 599 HB2 0.17 -0.12 0.17 -0.04 3.06 3.24 3hmpA1 TYR 599 HB3 0.07 0.01 -0.08 -0.04 2.98 2.93 3hmpA1 TYR 599 HD2 0.18 0.00 -0.06 -0.04 7.15 7.23 3hmpA1 TYR 599 HE2 -0.37 -0.02 -0.06 -0.04 6.85 6.36 3hmpA1 MET 600 H 0.18 0.75 0.28 -0.55 8.47 9.13 3hmpA1 MET 600 HA 0.16 0.20 1.12 -0.75 4.52 5.24 3hmpA1 MET 600 HB2 0.02 -0.07 0.16 -0.04 2.15 2.22 3hmpA1 MET 600 HB3 0.02 0.07 -0.01 -0.04 2.03 2.06 3hmpA1 MET 600 HG2 -0.02 0.05 -0.02 -0.04 2.63 2.59 3hmpA1 MET 600 HG3 0.02 -0.09 -0.38 -0.04 2.56 2.07 3hmpA1 MET 600 HE3 -0.12 -0.01 -0.15 -0.04 2.10 1.78 3hmpA1 VAL 601 H 0.09 0.67 0.26 -0.55 8.24 8.71 3hmpA1 VAL 601 HA -0.04 0.18 0.90 -0.75 4.13 4.42 3hmpA1 VAL 601 HB 0.00 -0.09 0.12 -0.04 2.12 2.12 3hmpA1 VAL 601 HG13 -0.31 0.00 -0.17 -0.04 0.97 0.46 3hmpA1 VAL 601 HG23 -0.29 0.00 -0.20 -0.04 0.95 0.41 3hmpA1 MET 602 H 0.14 0.78 0.41 -0.55 8.47 9.26 3hmpA1 MET 602 HA 0.15 0.17 1.04 -0.75 4.52 5.12 3hmpA1 MET 602 HB2 0.07 0.02 0.02 -0.04 2.15 2.22 3hmpA1 MET 602 HB3 0.02 0.06 0.14 -0.04 2.03 2.21 3hmpA1 MET 602 HG2 -0.00 0.04 -0.19 -0.04 2.63 2.44 3hmpA1 MET 602 HG3 0.04 -0.09 -0.52 -0.04 2.56 1.95 3hmpA1 MET 602 HE3 -0.10 0.03 -0.12 -0.04 2.10 1.87 3hmpA1 GLU 603 H 0.08 0.50 0.29 -0.55 8.60 8.92 3hmpA1 GLU 603 HA 0.31 0.03 0.59 -0.75 4.29 4.46 3hmpA1 GLU 603 HB2 0.05 0.02 0.24 -0.04 2.09 2.37 3hmpA1 GLU 603 HB3 0.04 0.01 0.14 -0.04 1.99 2.13 3hmpA1 GLU 603 HG2 0.04 -0.04 -0.17 -0.04 2.34 2.14 3hmpA1 GLU 603 HG3 0.11 -0.01 0.07 -0.04 2.34 2.47 3hmpA1 CYS 604 H 0.05 0.13 0.16 -0.55 8.50 8.29 3hmpA1 CYS 604 HA 0.05 0.12 0.52 -0.75 4.58 4.52 3hmpA1 CYS 604 HB2 0.03 -0.10 -0.27 -0.04 2.97 2.59 3hmpA1 CYS 604 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.91 3hmpA1 GLY 605 H 0.01 -0.03 0.02 -0.55 8.43 7.88 3hmpA1 GLY 605 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 3hmpA1 GLY 605 HA3 0.00 0.10 0.31 -0.51 4.01 3.92 3hmpA1 ASN 606 H -0.01 0.65 0.38 -0.55 8.53 9.00 3hmpA1 ASN 606 HA 0.02 0.16 0.61 -0.75 4.76 4.80 3hmpA1 ASN 606 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 3hmpA1 ASN 606 HB3 0.03 0.02 0.00 -0.04 2.79 2.80 3hmpA1 ASN 606 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 3hmpA1 ASN 606 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 3hmpA1 ILE 607 H -0.01 0.32 0.28 -0.55 8.25 8.29 3hmpA1 ILE 607 HA 0.05 0.11 0.56 -0.75 4.18 4.15 3hmpA1 ILE 607 HB 0.10 0.18 -0.22 -0.04 1.89 1.91 3hmpA1 ILE 607 HG12 0.16 0.09 -0.03 -0.04 1.49 1.67 3hmpA1 ILE 607 HG13 0.10 0.01 0.10 -0.04 1.21 1.38 3hmpA1 ILE 607 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 3hmpA1 ILE 607 HD13 0.22 0.01 -0.15 -0.04 0.88 0.91 3hmpA1 ASP 608 H 0.06 0.15 0.16 -0.55 8.40 8.22 3hmpA1 ASP 608 HA 0.02 0.15 0.92 -0.75 4.63 4.97 3hmpA1 ASP 608 HB2 0.04 0.22 0.19 -0.04 2.71 3.11 3hmpA1 ASP 608 HB3 0.03 0.07 0.13 -0.04 2.70 2.88 3hmpA1 LEU 609 H 0.06 0.90 0.31 -0.55 8.37 9.10 3hmpA1 LEU 609 HA 0.09 0.03 0.23 -0.75 4.35 3.95 3hmpA1 LEU 609 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.62 3hmpA1 LEU 609 HB3 0.14 0.27 0.20 -0.04 1.64 2.22 3hmpA1 LEU 609 HG 0.19 -0.03 -0.21 -0.04 1.64 1.55 3hmpA1 LEU 609 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3hmpA1 LEU 609 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3hmpA1 ASN 610 H 0.13 0.15 -0.36 -0.55 8.53 7.91 3hmpA1 ASN 610 HA 0.22 0.12 0.33 -0.75 4.76 4.68 3hmpA1 ASN 610 HB2 0.12 -0.14 -0.11 -0.04 2.88 2.70 3hmpA1 ASN 610 HB3 0.11 0.02 -0.03 -0.04 2.79 2.84 3hmpA1 ASN 610 HD21 0.10 0.05 -0.05 -0.04 7.03 7.09 3hmpA1 ASN 610 HD22 0.09 0.00 -0.09 -0.04 7.74 7.70 3hmpA1 SER 611 H 0.13 0.09 -0.20 -0.55 8.46 7.94 3hmpA1 SER 611 HA 0.10 0.10 0.45 -0.75 4.49 4.39 3hmpA1 SER 611 HB2 0.13 0.04 0.07 -0.04 3.95 4.14 3hmpA1 SER 611 HB3 0.10 0.06 0.02 -0.04 3.93 4.06 3hmpA1 TRP 612 H 0.33 0.36 -0.28 -0.55 7.97 7.83 3hmpA1 TRP 612 HA 0.05 0.07 0.46 -0.75 4.62 4.43 3hmpA1 TRP 612 HB2 0.05 -0.01 -0.06 -0.04 3.23 3.16 3hmpA1 TRP 612 HB3 0.05 0.09 0.03 -0.04 3.23 3.36 3hmpA1 TRP 612 HD1 0.06 -0.00 -0.06 -0.04 7.22 7.17 3hmpA1 TRP 612 HE1 0.08 -0.01 -0.06 -0.04 10.20 10.17 3hmpA1 TRP 612 HE3 0.10 0.08 -0.16 -0.04 7.59 7.56 3hmpA1 TRP 612 HZ2 0.07 -0.03 -0.04 -0.04 7.44 7.40 3hmpA1 TRP 612 HZ3 0.14 0.02 -0.11 -0.04 7.13 7.14 3hmpA1 TRP 612 HH2 0.00 -0.07 -0.06 -0.04 7.19 7.02 3hmpA1 LEU 613 H 0.34 0.59 -0.06 -0.55 8.37 8.70 3hmpA1 LEU 613 HA -0.22 0.02 0.36 -0.75 4.35 3.76 3hmpA1 LEU 613 HB2 0.18 0.02 0.11 -0.04 1.64 1.91 3hmpA1 LEU 613 HB3 -0.13 0.04 -0.07 -0.04 1.64 1.44 3hmpA1 LEU 613 HG 0.39 0.04 0.00 -0.04 1.64 2.03 3hmpA1 LEU 613 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 3hmpA1 LEU 613 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 3hmpA1 LYS 614 H 0.08 0.30 -0.40 -0.55 8.42 7.84 3hmpA1 LYS 614 HA 0.07 0.08 0.48 -0.75 4.32 4.19 3hmpA1 LYS 614 HB2 0.07 0.05 0.15 -0.04 1.87 2.09 3hmpA1 LYS 614 HB3 0.05 -0.04 -0.00 -0.04 1.79 1.76 3hmpA1 LYS 614 HG2 0.11 -0.02 0.02 -0.04 1.46 1.53 3hmpA1 LYS 614 HG3 0.16 0.02 0.02 -0.04 1.46 1.62 3hmpA1 LYS 614 HD2 0.11 -0.11 -0.09 -0.04 1.69 1.56 3hmpA1 LYS 614 HD3 0.10 -0.04 -0.16 -0.04 1.68 1.53 3hmpA1 LYS 614 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 3hmpA1 LYS 614 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 3hmpA1 LYS 615 H -0.07 0.31 -0.24 -0.55 8.42 7.87 3hmpA1 LYS 615 HA -0.06 0.12 0.67 -0.75 4.32 4.29 3hmpA1 LYS 615 HB2 -0.05 -0.08 0.17 -0.04 1.87 1.86 3hmpA1 LYS 615 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 3hmpA1 LYS 615 HG2 -0.06 0.14 0.16 -0.04 1.46 1.65 3hmpA1 LYS 615 HG3 -0.24 0.03 -0.17 -0.04 1.46 1.04 3hmpA1 LYS 615 HD2 0.05 -0.07 -0.02 -0.04 1.69 1.61 3hmpA1 LYS 615 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 3hmpA1 LYS 615 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 3hmpA1 LYS 615 HE3 0.06 0.07 -0.05 -0.04 2.99 3.03 3hmpA1 LYS 616 H -0.22 0.36 -0.68 -0.55 8.42 7.32 3hmpA1 LYS 616 HA -0.33 0.03 0.83 -0.75 4.32 4.10 3hmpA1 LYS 616 HB2 -0.94 0.19 -0.05 -0.04 1.87 1.02 3hmpA1 LYS 616 HB3 -0.47 0.08 -0.05 -0.04 1.79 1.31 3hmpA1 LYS 616 HG2 -0.80 -0.10 -0.21 -0.04 1.46 0.32 3hmpA1 LYS 616 HG3 -0.37 -0.00 -0.15 -0.04 1.46 0.89 3hmpA1 LYS 616 HD2 -0.57 0.07 0.00 -0.04 1.69 1.16 3hmpA1 LYS 616 HD3 -1.50 -0.06 -0.08 -0.04 1.68 -0.00 3hmpA1 LYS 616 HE2 -0.07 -0.12 0.06 -0.04 2.99 2.81 3hmpA1 LYS 616 HE3 -0.17 0.12 0.12 -0.04 2.99 3.01 3hmpA1 LYS 617 H -0.17 0.07 0.16 -0.55 8.42 7.93 3hmpA1 LYS 617 HA -0.08 0.11 0.42 -0.75 4.32 4.02 3hmpA1 LYS 617 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.81 3hmpA1 LYS 617 HB3 -0.05 0.00 0.07 -0.04 1.79 1.77 3hmpA1 LYS 617 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 3hmpA1 LYS 617 HG3 -0.08 0.07 0.07 -0.04 1.46 1.48 3hmpA1 LYS 617 HD2 -0.12 -0.03 0.20 -0.04 1.69 1.70 3hmpA1 LYS 617 HD3 -0.06 -0.02 0.09 -0.04 1.68 1.65 3hmpA1 LYS 617 HE2 -0.06 -0.03 0.07 -0.04 2.99 2.93 3hmpA1 LYS 617 HE3 -0.04 -0.03 0.05 -0.04 2.99 2.93 3hmpA1 SER 618 H -0.11 0.18 0.15 -0.55 8.46 8.12 3hmpA1 SER 618 HA -0.09 0.23 0.48 -0.75 4.49 4.35 3hmpA1 SER 618 HB2 -0.05 0.04 0.06 -0.04 3.95 3.96 3hmpA1 SER 618 HB3 -0.05 0.11 -0.10 -0.04 3.93 3.85 3hmpA1 ILE 619 H -0.06 0.30 0.11 -0.55 8.25 8.05 3hmpA1 ILE 619 HA 0.01 0.08 0.76 -0.75 4.18 4.28 3hmpA1 ILE 619 HB 0.01 0.10 0.04 -0.04 1.89 2.00 3hmpA1 ILE 619 HG12 -0.13 -0.02 -0.23 -0.04 1.49 1.06 3hmpA1 ILE 619 HG13 -0.09 0.09 -0.00 -0.04 1.21 1.17 3hmpA1 ILE 619 HG23 0.25 0.00 -0.05 -0.04 0.93 1.09 3hmpA1 ILE 619 HD13 0.08 0.02 0.01 -0.04 0.88 0.94 3hmpA1 ASP 620 H 0.10 0.14 0.16 -0.55 8.40 8.25 3hmpA1 ASP 620 HA 0.05 0.18 0.61 -0.75 4.63 4.71 3hmpA1 ASP 620 HB2 0.09 0.12 0.18 -0.04 2.71 3.06 3hmpA1 ASP 620 HB3 0.14 -0.11 0.22 -0.04 2.70 2.91 3hmpA1 PRO 621 HA 0.03 0.12 0.47 -0.51 4.44 4.56 3hmpA1 PRO 621 HB2 0.08 0.00 0.03 -0.04 2.28 2.36 3hmpA1 PRO 621 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 3hmpA1 PRO 621 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 3hmpA1 PRO 621 HG3 0.01 0.12 0.15 -0.04 2.03 2.27 3hmpA1 PRO 621 HD2 0.05 0.03 0.28 -0.04 3.68 4.00 3hmpA1 PRO 621 HD3 0.02 0.36 0.35 -0.04 3.65 4.34 3hmpA1 TRP 622 H 0.24 0.09 -0.27 -0.55 7.97 7.48 3hmpA1 TRP 622 HA -0.05 0.16 0.51 -0.75 4.62 4.48 3hmpA1 TRP 622 HB2 -0.03 0.02 0.07 -0.04 3.23 3.25 3hmpA1 TRP 622 HB3 -0.04 -0.04 0.04 -0.04 3.23 3.15 3hmpA1 TRP 622 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 3hmpA1 TRP 622 HE1 -0.03 0.04 -0.01 -0.04 10.20 10.16 3hmpA1 TRP 622 HE3 -0.07 -0.06 -0.21 -0.04 7.59 7.21 3hmpA1 TRP 622 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 3hmpA1 TRP 622 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.03 3hmpA1 TRP 622 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.16 3hmpA1 GLU 623 H 0.19 0.10 -0.13 -0.55 8.60 8.21 3hmpA1 GLU 623 HA -0.27 0.09 0.45 -0.75 4.29 3.82 3hmpA1 GLU 623 HB2 0.12 -0.05 0.14 -0.04 2.09 2.26 3hmpA1 GLU 623 HB3 -0.02 0.11 0.12 -0.04 1.99 2.15 3hmpA1 GLU 623 HG2 -1.13 -0.00 -0.09 -0.04 2.34 1.08 3hmpA1 GLU 623 HG3 -0.38 0.03 0.05 -0.04 2.34 2.00 3hmpA1 ARG 624 H -0.05 0.56 -0.13 -0.55 8.46 8.29 3hmpA1 ARG 624 HA -0.03 0.01 0.37 -0.75 4.34 3.94 3hmpA1 ARG 624 HB2 0.02 0.04 -0.02 -0.04 1.90 1.90 3hmpA1 ARG 624 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 3hmpA1 ARG 624 HG2 0.05 -0.01 -0.31 -0.04 1.67 1.35 3hmpA1 ARG 624 HG3 0.03 -0.07 -0.06 -0.04 1.67 1.53 3hmpA1 ARG 624 HD2 -0.14 0.00 -0.25 -0.04 3.22 2.79 3hmpA1 ARG 624 HD3 -0.06 0.21 -0.18 -0.04 3.22 3.16 3hmpA1 LYS 625 H -0.11 0.38 -0.30 -0.55 8.42 7.84 3hmpA1 LYS 625 HA 0.01 0.02 0.47 -0.75 4.32 4.07 3hmpA1 LYS 625 HB2 -0.25 0.05 0.15 -0.04 1.87 1.78 3hmpA1 LYS 625 HB3 -0.39 0.08 0.11 -0.04 1.79 1.55 3hmpA1 LYS 625 HG2 -0.37 -0.03 -0.10 -0.04 1.46 0.92 3hmpA1 LYS 625 HG3 -0.99 -0.04 0.01 -0.04 1.46 0.39 3hmpA1 LYS 625 HD2 -0.30 -0.08 0.01 -0.04 1.69 1.28 3hmpA1 LYS 625 HD3 -0.34 0.16 0.05 -0.04 1.68 1.50 3hmpA1 LYS 625 HE2 -0.81 0.00 0.08 -0.04 2.99 2.23 3hmpA1 LYS 625 HE3 -0.24 -0.07 0.03 -0.04 2.99 2.68 3hmpA1 SER 626 H -0.45 0.44 -0.18 -0.55 8.46 7.73 3hmpA1 SER 626 HA -0.32 0.06 0.55 -0.75 4.49 4.03 3hmpA1 SER 626 HB2 -1.12 0.08 0.17 -0.04 3.95 3.04 3hmpA1 SER 626 HB3 -0.50 0.05 0.20 -0.04 3.93 3.64 3hmpA1 TYR 627 H -0.13 0.72 -0.02 -0.55 8.29 8.31 3hmpA1 TYR 627 HA -0.14 -0.05 0.45 -0.75 4.56 4.07 3hmpA1 TYR 627 HB2 -0.03 0.12 0.12 -0.04 3.06 3.23 3hmpA1 TYR 627 HB3 -0.10 -0.07 -0.04 -0.04 2.98 2.74 3hmpA1 TYR 627 HD2 -0.15 -0.01 -0.11 -0.04 7.15 6.84 3hmpA1 TYR 627 HE2 -0.96 0.07 -0.15 -0.04 6.85 5.78 3hmpA1 TRP 628 H 0.26 0.54 -0.25 -0.55 7.97 7.98 3hmpA1 TRP 628 HA -0.06 -0.05 0.34 -0.75 4.62 4.10 3hmpA1 TRP 628 HB2 0.07 0.07 0.10 -0.04 3.23 3.43 3hmpA1 TRP 628 HB3 0.02 0.17 0.14 -0.04 3.23 3.52 3hmpA1 TRP 628 HD1 0.13 0.07 -0.14 -0.04 7.22 7.24 3hmpA1 TRP 628 HE1 0.07 0.01 -0.08 -0.04 10.20 10.17 3hmpA1 TRP 628 HE3 -0.03 -0.02 -0.04 -0.04 7.59 7.46 3hmpA1 TRP 628 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.29 3hmpA1 TRP 628 HZ3 -0.01 0.12 -0.16 -0.04 7.13 7.03 3hmpA1 TRP 628 HH2 -0.01 0.02 -0.25 -0.04 7.19 6.91 3hmpA1 LYS 629 H 0.02 0.51 -0.22 -0.55 8.42 8.18 3hmpA1 LYS 629 HA -0.22 0.01 0.43 -0.75 4.32 3.79 3hmpA1 LYS 629 HB2 -0.11 0.14 0.22 -0.04 1.87 2.08 3hmpA1 LYS 629 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.60 3hmpA1 LYS 629 HG2 -0.08 -0.02 0.08 -0.04 1.46 1.40 3hmpA1 LYS 629 HG3 -0.06 0.17 0.13 -0.04 1.46 1.66 3hmpA1 LYS 629 HD2 -0.21 -0.06 0.01 -0.04 1.69 1.39 3hmpA1 LYS 629 HD3 -0.12 -0.06 0.04 -0.04 1.68 1.50 3hmpA1 LYS 629 HE2 -0.10 0.18 0.11 -0.04 2.99 3.15 3hmpA1 LYS 629 HE3 -0.19 -0.03 0.01 -0.04 2.99 2.73 3hmpA1 ASN 630 H -0.08 0.53 -0.06 -0.55 8.53 8.37 3hmpA1 ASN 630 HA -0.07 0.00 0.52 -0.75 4.76 4.46 3hmpA1 ASN 630 HB2 -0.10 0.11 0.24 -0.04 2.88 3.09 3hmpA1 ASN 630 HB3 -0.06 0.19 0.12 -0.04 2.79 3.01 3hmpA1 ASN 630 HD21 -0.04 0.00 0.06 -0.04 7.03 7.01 3hmpA1 ASN 630 HD22 -0.06 -0.06 0.04 -0.04 7.74 7.62 3hmpA1 MET 631 H -0.23 0.66 -0.06 -0.55 8.47 8.29 3hmpA1 MET 631 HA -0.15 -0.03 0.40 -0.75 4.52 3.98 3hmpA1 MET 631 HB2 -0.43 0.16 0.13 -0.04 2.15 1.97 3hmpA1 MET 631 HB3 -0.45 -0.07 -0.07 -0.04 2.03 1.40 3hmpA1 MET 631 HG2 -1.77 -0.08 -0.05 -0.04 2.63 0.68 3hmpA1 MET 631 HG3 -0.49 0.17 -0.02 -0.04 2.56 2.17 3hmpA1 MET 631 HE3 0.24 0.01 -0.30 -0.04 2.10 2.01 3hmpA1 LEU 632 H -0.53 0.69 -0.07 -0.55 8.37 7.91 3hmpA1 LEU 632 HA -0.36 -0.05 0.48 -0.75 4.35 3.67 3hmpA1 LEU 632 HB2 -0.39 0.18 0.15 -0.04 1.64 1.54 3hmpA1 LEU 632 HB3 -0.31 -0.06 -0.03 -0.04 1.64 1.20 3hmpA1 LEU 632 HG -1.56 0.17 0.02 -0.04 1.64 0.23 3hmpA1 LEU 632 HD13 -0.31 -0.01 -0.15 -0.04 0.93 0.41 3hmpA1 LEU 632 HD23 -0.58 -0.03 -0.03 -0.04 0.89 0.20 3hmpA1 GLU 633 H -0.16 0.56 -0.18 -0.55 8.60 8.28 3hmpA1 GLU 633 HA -0.00 0.01 0.39 -0.75 4.29 3.93 3hmpA1 GLU 633 HB2 -0.06 0.13 0.16 -0.04 2.09 2.28 3hmpA1 GLU 633 HB3 -0.04 0.08 0.19 -0.04 1.99 2.18 3hmpA1 GLU 633 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 3hmpA1 GLU 633 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 3hmpA1 ALA 634 H -0.02 0.61 -0.02 -0.55 8.40 8.43 3hmpA1 ALA 634 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3hmpA1 ALA 634 HB3 0.10 0.04 0.12 -0.04 1.41 1.62 3hmpA1 VAL 635 H -0.05 0.56 -0.14 -0.55 8.24 8.05 3hmpA1 VAL 635 HA -0.16 0.01 0.40 -0.75 4.13 3.62 3hmpA1 VAL 635 HB -0.17 0.11 0.13 -0.04 2.12 2.16 3hmpA1 VAL 635 HG13 -0.43 -0.03 -0.08 -0.04 0.97 0.39 3hmpA1 VAL 635 HG23 0.04 0.01 0.02 -0.04 0.95 0.99 3hmpA1 HIS 636 H -0.05 0.71 -0.03 -0.55 8.41 8.49 3hmpA1 HIS 636 HA -0.14 -0.07 0.52 -0.75 4.63 4.19 3hmpA1 HIS 636 HB2 -0.10 0.11 0.12 -0.04 3.26 3.35 3hmpA1 HIS 636 HB3 -0.07 0.14 0.10 -0.04 3.20 3.33 3hmpA1 HIS 636 HD2 0.02 -0.08 0.04 -0.04 6.97 6.90 3hmpA1 HIS 636 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 3hmpA1 THR 637 H -0.04 0.46 -0.36 -0.55 8.28 7.79 3hmpA1 THR 637 HA -0.12 0.02 0.38 -0.75 4.39 3.91 3hmpA1 THR 637 HB -0.06 0.14 0.13 -0.04 4.32 4.49 3hmpA1 THR 637 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 3hmpA1 ILE 638 H -0.17 0.37 -0.14 -0.55 8.25 7.76 3hmpA1 ILE 638 HA -0.27 0.05 0.38 -0.75 4.18 3.58 3hmpA1 ILE 638 HB -0.42 -0.06 0.01 -0.04 1.89 1.37 3hmpA1 ILE 638 HG12 -0.21 0.08 0.22 -0.04 1.49 1.55 3hmpA1 ILE 638 HG13 -0.04 0.15 0.02 -0.04 1.21 1.30 3hmpA1 ILE 638 HG23 -0.70 0.04 -0.03 -0.04 0.93 0.20 3hmpA1 ILE 638 HD13 -0.03 -0.05 -0.06 -0.04 0.88 0.70 3hmpA1 HIS 639 H -0.07 0.51 -0.07 -0.55 8.41 8.25 3hmpA1 HIS 639 HA -0.07 0.13 0.45 -0.75 4.63 4.38 3hmpA1 HIS 639 HB2 0.00 0.14 0.21 -0.04 3.26 3.57 3hmpA1 HIS 639 HB3 -0.00 -0.09 0.04 -0.04 3.20 3.10 3hmpA1 HIS 639 HD2 -0.04 0.35 0.16 -0.04 6.97 7.41 3hmpA1 HIS 639 HE1 0.05 0.07 0.08 -0.04 7.75 7.91 3hmpA1 GLN 640 H -0.06 0.53 -0.26 -0.55 8.47 8.13 3hmpA1 GLN 640 HA -0.13 -0.03 0.45 -0.75 4.36 3.90 3hmpA1 GLN 640 HB2 -0.14 0.22 0.15 -0.04 2.15 2.35 3hmpA1 GLN 640 HB3 -0.32 -0.07 0.07 -0.04 2.02 1.67 3hmpA1 GLN 640 HG2 -0.22 -0.09 0.06 -0.04 2.40 2.11 3hmpA1 GLN 640 HG3 -0.44 0.11 0.06 -0.04 2.39 2.08 3hmpA1 GLN 640 HE21 -0.13 -0.02 -0.02 -0.04 6.97 6.76 3hmpA1 GLN 640 HE22 -0.17 -0.05 -0.00 -0.04 7.69 7.43 3hmpA1 HIS 641 H 0.02 0.39 -0.55 -0.55 8.41 7.73 3hmpA1 HIS 641 HA -0.06 0.15 0.85 -0.75 4.63 4.82 3hmpA1 HIS 641 HB2 -0.13 0.05 0.11 -0.04 3.26 3.25 3hmpA1 HIS 641 HB3 0.04 -0.07 0.17 -0.04 3.20 3.29 3hmpA1 HIS 641 HD2 -0.21 0.47 0.00 -0.04 6.97 7.19 3hmpA1 HIS 641 HE1 -0.55 -0.04 -0.05 -0.04 7.75 7.07 3hmpA1 GLY 642 H -0.05 0.46 -0.18 -0.55 8.43 8.11 3hmpA1 GLY 642 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.72 3hmpA1 GLY 642 HA3 -0.04 0.05 0.43 -0.51 4.01 3.95 3hmpA1 ILE 643 H -0.11 0.46 -0.17 -0.55 8.25 7.88 3hmpA1 ILE 643 HA -0.16 0.12 0.62 -0.75 4.18 4.01 3hmpA1 ILE 643 HB -0.27 -0.02 -0.01 -0.04 1.89 1.55 3hmpA1 ILE 643 HG12 -0.63 0.00 -0.12 -0.04 1.49 0.71 3hmpA1 ILE 643 HG13 -0.47 0.11 -0.22 -0.04 1.21 0.59 3hmpA1 ILE 643 HG23 -0.20 -0.04 -0.25 -0.04 0.93 0.40 3hmpA1 ILE 643 HD13 -0.78 -0.03 -0.05 -0.04 0.88 -0.01 3hmpA1 VAL 644 H -0.06 0.29 0.08 -0.55 8.24 8.00 3hmpA1 VAL 644 HA 0.10 0.07 0.74 -0.75 4.13 4.29 3hmpA1 VAL 644 HB -0.03 0.08 -0.01 -0.04 2.12 2.11 3hmpA1 VAL 644 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.69 3hmpA1 VAL 644 HG23 -0.17 -0.00 -0.27 -0.04 0.95 0.47 3hmpA1 HIS 645 H 0.23 0.08 0.03 -0.55 8.41 8.20 3hmpA1 HIS 645 HA 0.02 0.35 0.18 -0.75 4.63 4.42 3hmpA1 HIS 645 HB2 0.02 0.07 0.00 -0.04 3.26 3.32 3hmpA1 HIS 645 HB3 0.06 -0.14 0.05 -0.04 3.20 3.13 3hmpA1 HIS 645 HD2 0.03 0.17 -0.02 -0.04 6.97 7.11 3hmpA1 HIS 645 HE1 -0.02 0.16 -0.28 -0.04 7.75 7.57 3hmpA1 SER 646 H 0.20 -0.01 -0.07 -0.55 8.46 8.04 3hmpA1 SER 646 HA 0.12 -0.04 0.20 -0.75 4.49 4.01 3hmpA1 SER 646 HB2 0.04 -0.05 0.03 -0.04 3.95 3.93 3hmpA1 SER 646 HB3 0.04 0.06 -0.49 -0.04 3.93 3.49 3hmpA1 ASP 647 H 0.59 -0.01 -0.65 -0.55 8.40 7.79 3hmpA1 ASP 647 HA 0.13 0.20 0.59 -0.75 4.63 4.80 3hmpA1 ASP 647 HB2 0.11 0.13 -0.25 -0.04 2.71 2.66 3hmpA1 ASP 647 HB3 0.25 -0.07 -0.03 -0.04 2.70 2.82 3hmpA1 LEU 648 H 0.07 0.08 -0.11 -0.55 8.37 7.87 3hmpA1 LEU 648 HA -0.33 0.04 0.39 -0.75 4.35 3.70 3hmpA1 LEU 648 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 3hmpA1 LEU 648 HB3 0.05 0.06 -0.13 -0.04 1.64 1.57 3hmpA1 LEU 648 HG -0.25 -0.17 -0.04 -0.04 1.64 1.14 3hmpA1 LEU 648 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 3hmpA1 LEU 648 HD23 -0.53 0.03 -0.05 -0.04 0.89 0.30 3hmpA1 LYS 649 H -0.12 0.23 0.21 -0.55 8.42 8.19 3hmpA1 LYS 649 HA -0.68 0.23 0.54 -0.75 4.32 3.66 3hmpA1 LYS 649 HB2 -0.12 -0.21 -0.07 -0.04 1.87 1.43 3hmpA1 LYS 649 HB3 -0.36 0.01 0.08 -0.04 1.79 1.49 3hmpA1 LYS 649 HG2 -0.21 0.08 -0.22 -0.04 1.46 1.06 3hmpA1 LYS 649 HG3 -0.09 0.15 -0.67 -0.04 1.46 0.82 3hmpA1 LYS 649 HD2 -0.02 -0.09 -0.06 -0.04 1.69 1.47 3hmpA1 LYS 649 HD3 0.02 0.08 -0.12 -0.04 1.68 1.62 3hmpA1 LYS 649 HE2 -0.03 -0.18 -0.09 -0.04 2.99 2.65 3hmpA1 LYS 649 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 3hmpA1 PRO 650 HA 0.21 0.13 0.51 -0.51 4.44 4.78 3hmpA1 PRO 650 HB2 0.16 -0.04 0.02 -0.04 2.28 2.37 3hmpA1 PRO 650 HB3 0.21 0.08 -0.10 -0.04 2.02 2.17 3hmpA1 PRO 650 HG2 0.34 0.11 0.02 -0.04 2.03 2.46 3hmpA1 PRO 650 HG3 0.30 0.12 0.02 -0.04 2.03 2.43 3hmpA1 PRO 650 HD2 -0.28 0.09 0.17 -0.04 3.68 3.62 3hmpA1 PRO 650 HD3 -0.51 0.22 0.09 -0.04 3.65 3.42 3hmpA1 ALA 651 H 0.01 0.18 -0.19 -0.55 8.40 7.86 3hmpA1 ALA 651 HA 0.05 -0.07 0.32 -0.75 4.34 3.89 3hmpA1 ALA 651 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 3hmpA1 ASN 652 H -0.05 0.21 -0.48 -0.55 8.53 7.67 3hmpA1 ASN 652 HA -0.14 0.09 0.58 -0.75 4.76 4.53 3hmpA1 ASN 652 HB2 -0.40 0.14 0.08 -0.04 2.88 2.65 3hmpA1 ASN 652 HB3 -0.42 -0.05 0.13 -0.04 2.79 2.41 3hmpA1 ASN 652 HD21 0.09 0.08 -0.09 -0.04 7.03 7.07 3hmpA1 ASN 652 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.62 3hmpA1 PHE 653 H 0.10 0.47 -0.20 -0.55 8.34 8.15 3hmpA1 PHE 653 HA -0.06 0.36 1.06 -0.75 4.62 5.23 3hmpA1 PHE 653 HB2 -0.07 -0.01 0.12 -0.04 3.15 3.16 3hmpA1 PHE 653 HB3 -0.12 -0.02 -0.06 -0.04 3.06 2.82 3hmpA1 PHE 653 HD2 -0.07 0.03 -0.20 -0.04 7.28 7.01 3hmpA1 PHE 653 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.18 3hmpA1 PHE 653 HZ -0.10 0.02 -0.05 -0.04 7.32 7.14 3hmpA1 LEU 654 H 0.03 0.76 0.33 -0.55 8.37 8.95 3hmpA1 LEU 654 HA -0.01 0.04 0.93 -0.75 4.35 4.55 3hmpA1 LEU 654 HB2 -0.02 0.02 -0.10 -0.04 1.64 1.50 3hmpA1 LEU 654 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 3hmpA1 LEU 654 HG -0.02 -0.04 -0.41 -0.04 1.64 1.12 3hmpA1 LEU 654 HD13 -0.00 0.03 -0.24 -0.04 0.93 0.67 3hmpA1 LEU 654 HD23 -0.00 0.05 -0.33 -0.04 0.89 0.56 3hmpA1 ILE 655 H -0.08 0.69 0.33 -0.55 8.25 8.64 3hmpA1 ILE 655 HA -0.22 0.27 0.68 -0.75 4.18 4.15 3hmpA1 ILE 655 HB -0.16 -0.02 0.18 -0.04 1.89 1.85 3hmpA1 ILE 655 HG12 -0.71 0.01 -0.17 -0.04 1.49 0.58 3hmpA1 ILE 655 HG13 -0.28 -0.05 -0.14 -0.04 1.21 0.70 3hmpA1 ILE 655 HG23 -0.24 -0.04 -0.19 -0.04 0.93 0.42 3hmpA1 ILE 655 HD13 -0.63 0.00 -0.16 -0.04 0.88 0.05 3hmpA1 VAL 656 H -0.08 1.01 0.27 -0.55 8.24 8.89 3hmpA1 VAL 656 HA -0.02 -0.02 0.87 -0.75 4.13 4.21 3hmpA1 VAL 656 HB -0.01 0.14 0.09 -0.04 2.12 2.29 3hmpA1 VAL 656 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3hmpA1 VAL 656 HG23 -0.01 -0.02 -0.28 -0.04 0.95 0.60 3hmpA1 ASP 657 H -0.00 0.14 0.07 -0.55 8.40 8.06 3hmpA1 ASP 657 HA 0.02 0.04 0.31 -0.75 4.63 4.24 3hmpA1 ASP 657 HB2 0.01 0.18 -0.07 -0.04 2.71 2.79 3hmpA1 ASP 657 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 3hmpA1 GLY 658 H -0.01 0.01 -0.24 -0.55 8.43 7.65 3hmpA1 GLY 658 HA2 0.05 -0.03 0.19 -0.51 4.01 3.70 3hmpA1 GLY 658 HA3 0.08 0.08 0.38 -0.51 4.01 4.04 3hmpA1 MET 659 H -0.03 0.32 -0.54 -0.55 8.47 7.68 3hmpA1 MET 659 HA -0.00 0.14 0.83 -0.75 4.52 4.74 3hmpA1 MET 659 HB2 -0.01 0.26 0.09 -0.04 2.15 2.45 3hmpA1 MET 659 HB3 -0.02 0.03 -0.16 -0.04 2.03 1.84 3hmpA1 MET 659 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 3hmpA1 MET 659 HG3 0.01 0.02 -0.07 -0.04 2.56 2.49 3hmpA1 MET 659 HE3 -0.00 0.01 -0.13 -0.04 2.10 1.94 3hmpA1 LEU 660 H -0.13 0.15 0.09 -0.55 8.37 7.94 3hmpA1 LEU 660 HA -0.19 0.19 0.74 -0.75 4.35 4.34 3hmpA1 LEU 660 HB2 -0.19 0.00 0.12 -0.04 1.64 1.53 3hmpA1 LEU 660 HB3 -0.11 0.01 -0.11 -0.04 1.64 1.39 3hmpA1 LEU 660 HG -0.99 -0.02 -0.06 -0.04 1.64 0.53 3hmpA1 LEU 660 HD13 -0.41 0.03 -0.07 -0.04 0.93 0.45 3hmpA1 LEU 660 HD23 -0.57 -0.02 -0.25 -0.04 0.89 0.02 3hmpA1 LYS 661 H 0.01 0.59 0.32 -0.55 8.42 8.79 3hmpA1 LYS 661 HA 0.06 0.35 0.75 -0.75 4.32 4.73 3hmpA1 LYS 661 HB2 -0.01 -0.10 -0.09 -0.04 1.87 1.62 3hmpA1 LYS 661 HB3 0.01 -0.00 -0.46 -0.04 1.79 1.30 3hmpA1 LYS 661 HG2 0.00 0.15 -0.39 -0.04 1.46 1.18 3hmpA1 LYS 661 HG3 -0.02 -0.00 -0.29 -0.04 1.46 1.11 3hmpA1 LYS 661 HD2 -0.00 -0.17 -0.17 -0.04 1.69 1.30 3hmpA1 LYS 661 HD3 0.00 0.18 -0.32 -0.04 1.68 1.50 3hmpA1 LYS 661 HE2 0.00 0.16 -0.02 -0.04 2.99 3.09 3hmpA1 LYS 661 HE3 -0.00 -0.09 -0.07 -0.04 2.99 2.79 3hmpA1 LEU 662 H 0.06 0.72 0.30 -0.55 8.37 8.90 3hmpA1 LEU 662 HA -0.42 0.14 0.73 -0.75 4.35 4.04 3hmpA1 LEU 662 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.68 3hmpA1 LEU 662 HB3 0.07 0.02 0.21 -0.04 1.64 1.89 3hmpA1 LEU 662 HG 0.10 -0.01 -0.14 -0.04 1.64 1.54 3hmpA1 LEU 662 HD13 -0.49 0.02 0.09 -0.04 0.93 0.50 3hmpA1 LEU 662 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 3hmpA1 ILE 663 H -0.24 0.65 0.41 -0.55 8.25 8.52 3hmpA1 ILE 663 HA -0.10 0.05 0.38 -0.75 4.18 3.76 3hmpA1 ILE 663 HB -0.12 0.01 0.10 -0.04 1.89 1.83 3hmpA1 ILE 663 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.25 3hmpA1 ILE 663 HG13 -0.09 0.09 -0.10 -0.04 1.21 1.07 3hmpA1 ILE 663 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 3hmpA1 ILE 663 HD13 -0.05 -0.01 -0.28 -0.04 0.88 0.50 3hmpA1 ASP 664 H -0.08 0.22 0.08 -0.55 8.40 8.07 3hmpA1 ASP 664 HA -0.35 0.18 0.60 -0.75 4.63 4.31 3hmpA1 ASP 664 HB2 -0.12 -0.18 0.08 -0.04 2.71 2.45 3hmpA1 ASP 664 HB3 -0.13 0.17 -0.23 -0.04 2.70 2.47 3hmpA1 PHE 665 H -0.10 0.08 0.12 -0.55 8.34 7.89 3hmpA1 PHE 665 HA 0.01 0.24 0.73 -0.75 4.62 4.84 3hmpA1 PHE 665 HB2 -0.10 -0.07 0.03 -0.04 3.15 2.96 3hmpA1 PHE 665 HB3 -0.13 0.07 0.05 -0.04 3.06 3.02 3hmpA1 PHE 665 HD2 -0.02 0.06 -0.36 -0.04 7.28 6.92 3hmpA1 PHE 665 HE2 -0.00 0.04 -0.43 -0.04 7.38 6.95 3hmpA1 PHE 665 HZ -0.03 0.08 -0.14 -0.04 7.32 7.19 3hmpA1 GLY 666 H -0.20 -0.00 -0.10 -0.55 8.43 7.58 3hmpA1 GLY 666 HA2 -0.28 0.01 0.22 -0.51 4.01 3.45 3hmpA1 GLY 666 HA3 -0.68 0.25 0.38 -0.51 4.01 3.45 3hmpA1 ILE 667 H -0.06 -0.15 -0.33 -0.55 8.25 7.15 3hmpA1 ILE 667 HA -0.04 0.22 0.46 -0.75 4.18 4.06 3hmpA1 ILE 667 HB 0.03 -0.15 0.04 -0.04 1.89 1.77 3hmpA1 ILE 667 HG12 -0.04 0.07 -0.08 -0.04 1.49 1.39 3hmpA1 ILE 667 HG13 -0.02 0.09 -0.21 -0.04 1.21 1.03 3hmpA1 ILE 667 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 3hmpA1 ILE 667 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 3hmpA1 ALA 668 H -0.02 -0.11 -0.09 -0.55 8.40 7.63 3hmpA1 ALA 668 HA 0.15 -0.04 0.14 -0.75 4.34 3.84 3hmpA1 ALA 668 HB3 0.00 -0.01 -0.08 -0.04 1.41 1.28 3hmpA1 ASN 669 H 0.17 0.01 0.12 -0.55 8.53 8.28 3hmpA1 ASN 669 HA 0.01 0.18 0.21 -0.75 4.76 4.40 3hmpA1 ASN 669 HB2 -0.04 -0.00 0.21 -0.04 2.88 3.00 3hmpA1 ASN 669 HB3 -0.03 -0.10 0.20 -0.04 2.79 2.83 3hmpA1 ASN 669 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.88 3hmpA1 ASN 669 HD22 -0.02 0.11 0.00 -0.04 7.74 7.79 3hmpA1 GLN 670 H 0.11 0.25 0.18 -0.55 8.47 8.45 3hmpA1 GLN 670 HA 0.03 0.16 0.61 -0.75 4.36 4.41 3hmpA1 GLN 670 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 3hmpA1 GLN 670 HB3 0.01 0.13 -0.12 -0.04 2.02 2.00 3hmpA1 GLN 670 HG2 -0.02 -0.07 -0.13 -0.04 2.40 2.14 3hmpA1 GLN 670 HG3 0.00 -0.00 -0.08 -0.04 2.39 2.27 3hmpA1 GLN 670 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 3hmpA1 GLN 670 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 3hmpA1 MET 671 H 0.03 0.15 0.03 -0.55 8.47 8.13 3hmpA1 MET 671 HA 0.07 0.21 0.66 -0.75 4.52 4.71 3hmpA1 MET 671 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 3hmpA1 MET 671 HB3 0.00 -0.08 0.14 -0.04 2.03 2.05 3hmpA1 MET 671 HG2 -0.02 0.02 -0.11 -0.04 2.63 2.47 3hmpA1 MET 671 HG3 -0.00 0.03 -0.15 -0.04 2.56 2.40 3hmpA1 MET 671 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 3hmpA1 SER 682 HA 0.01 -0.02 0.20 -0.75 4.49 3.93 3hmpA1 SER 682 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 3hmpA1 SER 682 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 3hmpA1 GLN 683 H 0.01 0.22 0.02 -0.55 8.47 8.17 3hmpA1 GLN 683 HA 0.01 0.17 0.81 -0.75 4.36 4.60 3hmpA1 GLN 683 HB2 0.01 -0.00 0.20 -0.04 2.15 2.32 3hmpA1 GLN 683 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 3hmpA1 GLN 683 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 3hmpA1 GLN 683 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 3hmpA1 GLN 683 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 3hmpA1 GLN 683 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 3hmpA1 VAL 684 H 0.02 0.49 -0.31 -0.55 8.24 7.88 3hmpA1 VAL 684 HA 0.03 0.06 0.44 -0.75 4.13 3.90 3hmpA1 VAL 684 HB 0.02 0.10 -0.09 -0.04 2.12 2.11 3hmpA1 VAL 684 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 3hmpA1 VAL 684 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 3hmpA1 GLY 685 H 0.04 0.01 0.11 -0.55 8.43 8.04 3hmpA1 GLY 685 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 3hmpA1 GLY 685 HA3 0.03 0.24 0.85 -0.51 4.01 4.62 3hmpA1 THR 686 H 0.07 -0.01 0.13 -0.55 8.28 7.92 3hmpA1 THR 686 HA 0.05 0.08 0.18 -0.75 4.39 3.95 3hmpA1 THR 686 HB 0.09 0.06 0.13 -0.04 4.32 4.55 3hmpA1 THR 686 HG23 0.24 0.00 -0.04 -0.04 1.22 1.39 3hmpA1 VAL 687 H 0.04 0.15 0.13 -0.55 8.24 8.01 3hmpA1 VAL 687 HA 0.07 0.24 0.81 -0.75 4.13 4.50 3hmpA1 VAL 687 HB 0.00 0.07 0.06 -0.04 2.12 2.21 3hmpA1 VAL 687 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 3hmpA1 VAL 687 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 3hmpA1 ASN 688 H 0.09 0.03 -0.22 -0.55 8.53 7.89 3hmpA1 ASN 688 HA 0.00 0.13 0.16 -0.75 4.76 4.29 3hmpA1 ASN 688 HB2 -0.06 -0.05 0.01 -0.04 2.88 2.74 3hmpA1 ASN 688 HB3 -0.41 0.03 -0.08 -0.04 2.79 2.28 3hmpA1 ASN 688 HD21 -0.04 0.11 -0.01 -0.04 7.03 7.06 3hmpA1 ASN 688 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 3hmpA1 TYR 689 H 0.30 0.05 -0.42 -0.55 8.29 7.67 3hmpA1 TYR 689 HA 0.24 0.19 0.71 -0.75 4.56 4.94 3hmpA1 TYR 689 HB2 0.13 0.03 -0.06 -0.04 3.06 3.12 3hmpA1 TYR 689 HB3 0.18 0.02 0.12 -0.04 2.98 3.27 3hmpA1 TYR 689 HD2 0.11 0.05 -0.08 -0.04 7.15 7.18 3hmpA1 TYR 689 HE2 0.09 -0.01 -0.19 -0.04 6.85 6.71 3hmpA1 MET 690 H 0.17 0.33 -0.38 -0.55 8.47 8.05 3hmpA1 MET 690 HA 0.11 0.09 0.36 -0.75 4.52 4.32 3hmpA1 MET 690 HB2 0.05 -0.10 0.05 -0.04 2.15 2.11 3hmpA1 MET 690 HB3 -0.02 0.08 0.08 -0.04 2.03 2.13 3hmpA1 MET 690 HG2 -0.12 0.14 -0.18 -0.04 2.63 2.43 3hmpA1 MET 690 HG3 -0.02 -0.00 0.02 -0.04 2.56 2.51 3hmpA1 MET 690 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 3hmpA1 PRO 691 HA -1.89 0.25 0.59 -0.51 4.44 2.88 3hmpA1 PRO 691 HB2 -0.40 -0.09 0.04 -0.04 2.28 1.79 3hmpA1 PRO 691 HB3 -0.34 0.10 0.18 -0.04 2.02 1.91 3hmpA1 PRO 691 HG2 -0.14 -0.12 0.10 -0.04 2.03 1.82 3hmpA1 PRO 691 HG3 -0.02 0.01 0.14 -0.04 2.03 2.12 3hmpA1 PRO 691 HD2 -0.03 0.06 0.22 -0.04 3.68 3.90 3hmpA1 PRO 691 HD3 0.10 0.26 0.24 -0.04 3.65 4.22 3hmpA1 PRO 692 HA -0.36 0.07 0.25 -0.51 4.44 3.89 3hmpA1 PRO 692 HB2 -0.25 0.01 0.02 -0.04 2.28 2.02 3hmpA1 PRO 692 HB3 -0.36 0.29 -0.03 -0.04 2.02 1.88 3hmpA1 PRO 692 HG2 -0.41 0.15 0.21 -0.04 2.03 1.94 3hmpA1 PRO 692 HG3 -0.61 0.10 0.13 -0.04 2.03 1.61 3hmpA1 PRO 692 HD2 -1.28 0.06 0.21 -0.04 3.68 2.64 3hmpA1 PRO 692 HD3 -2.62 0.23 0.20 -0.04 3.65 1.41 3hmpA1 GLU 693 H -0.29 0.21 -0.06 -0.55 8.60 7.92 3hmpA1 GLU 693 HA -0.12 0.08 0.43 -0.75 4.29 3.92 3hmpA1 GLU 693 HB2 -0.07 0.12 0.08 -0.04 2.09 2.18 3hmpA1 GLU 693 HB3 -0.10 0.05 0.14 -0.04 1.99 2.04 3hmpA1 GLU 693 HG2 -0.10 -0.04 -0.29 -0.04 2.34 1.87 3hmpA1 GLU 693 HG3 -0.06 0.23 -0.04 -0.04 2.34 2.44 3hmpA1 ALA 694 H -0.19 0.21 -0.46 -0.55 8.40 7.42 3hmpA1 ALA 694 HA -0.08 0.07 0.48 -0.75 4.34 4.06 3hmpA1 ALA 694 HB3 -0.09 0.05 0.04 -0.04 1.41 1.37 3hmpA1 ILE 695 H -0.17 0.29 -0.22 -0.55 8.25 7.60 3hmpA1 ILE 695 HA -0.11 0.05 0.41 -0.75 4.18 3.79 3hmpA1 ILE 695 HB -0.18 0.14 0.11 -0.04 1.89 1.91 3hmpA1 ILE 695 HG12 -0.14 -0.07 -0.04 -0.04 1.49 1.20 3hmpA1 ILE 695 HG13 -0.17 0.03 -0.07 -0.04 1.21 0.97 3hmpA1 ILE 695 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.61 3hmpA1 ILE 695 HD13 -0.23 0.01 -0.11 -0.04 0.88 0.51 3hmpA1 LYS 696 H -0.13 0.66 0.07 -0.55 8.42 8.46 3hmpA1 LYS 696 HA -0.08 0.05 0.57 -0.75 4.32 4.10 3hmpA1 LYS 696 HB2 -0.09 0.03 0.07 -0.04 1.87 1.84 3hmpA1 LYS 696 HB3 -0.06 -0.04 0.07 -0.04 1.79 1.71 3hmpA1 LYS 696 HG2 -0.07 -0.04 0.05 -0.04 1.46 1.36 3hmpA1 LYS 696 HG3 -0.12 0.10 0.05 -0.04 1.46 1.45 3hmpA1 LYS 696 HD2 -0.09 -0.04 -0.12 -0.04 1.69 1.40 3hmpA1 LYS 696 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 3hmpA1 LYS 696 HE2 -0.05 0.02 0.06 -0.04 2.99 2.98 3hmpA1 LYS 696 HE3 -0.10 -0.01 0.04 -0.04 2.99 2.87 3hmpA1 ASP 697 H -0.08 0.20 -0.91 -0.55 8.40 7.06 3hmpA1 ASP 697 HA -0.04 0.04 9.69 -0.75 4.63 13.55 3hmpA1 ASP 697 HB2 -0.06 0.28 -0.09 -0.04 2.71 2.81 3hmpA1 ASP 697 HB3 -0.06 0.13 -0.19 -0.04 2.70 2.54 3hmpA1 MET 698 H -0.06 0.30 -0.77 -0.55 8.47 7.39 3hmpA1 MET 698 HA -0.04 0.07 0.22 -0.75 4.52 4.01 3hmpA1 MET 698 HB2 -0.05 0.08 0.06 -0.04 2.15 2.19 3hmpA1 MET 698 HB3 -0.04 -0.09 0.06 -0.04 2.03 1.92 3hmpA1 MET 698 HG2 -0.07 0.14 0.04 -0.04 2.63 2.71 3hmpA1 MET 698 HG3 -0.06 -0.07 0.05 -0.04 2.56 2.44 3hmpA1 MET 698 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 3hmpA1 LYS 710 HA -0.03 -0.04 0.23 -0.75 4.32 3.73 3hmpA1 LYS 710 HB2 -0.02 -0.05 0.00 -0.04 1.87 1.75 3hmpA1 LYS 710 HB3 -0.03 0.11 -0.09 -0.04 1.79 1.75 3hmpA1 LYS 710 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 3hmpA1 LYS 710 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.40 3hmpA1 LYS 710 HD2 -0.02 0.04 0.07 -0.04 1.69 1.73 3hmpA1 LYS 710 HD3 -0.03 -0.03 0.12 -0.04 1.68 1.70 3hmpA1 LYS 710 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.95 3hmpA1 LYS 710 HE3 -0.02 0.00 0.05 -0.04 2.99 2.98 3hmpA1 ILE 711 H -0.03 0.10 0.09 -0.55 8.25 7.86 3hmpA1 ILE 711 HA -0.03 -0.00 0.60 -0.75 4.18 4.00 3hmpA1 ILE 711 HB -0.02 0.01 0.14 -0.04 1.89 1.98 3hmpA1 ILE 711 HG12 -0.01 0.04 0.03 -0.04 1.49 1.50 3hmpA1 ILE 711 HG13 -0.02 -0.04 0.03 -0.04 1.21 1.13 3hmpA1 ILE 711 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3hmpA1 ILE 711 HD13 -0.03 0.01 0.02 -0.04 0.88 0.83 3hmpA1 SER 712 H -0.02 0.08 0.27 -0.55 8.46 8.24 3hmpA1 SER 712 HA -0.06 0.25 0.65 -0.75 4.49 4.57 3hmpA1 SER 712 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 3hmpA1 SER 712 HB3 -0.03 0.18 -0.26 -0.04 3.93 3.78 3hmpA1 PRO 713 HA -0.35 0.04 0.63 -0.51 4.44 4.25 3hmpA1 PRO 713 HB2 -0.14 0.03 0.06 -0.04 2.28 2.19 3hmpA1 PRO 713 HB3 -0.89 0.06 0.14 -0.04 2.02 1.29 3hmpA1 PRO 713 HG2 -0.16 0.09 0.09 -0.04 2.03 2.00 3hmpA1 PRO 713 HG3 -0.35 0.12 0.06 -0.04 2.03 1.81 3hmpA1 PRO 713 HD2 -0.08 0.13 0.22 -0.04 3.68 3.90 3hmpA1 PRO 713 HD3 -0.12 0.21 0.18 -0.04 3.65 3.88 3hmpA1 LYS 714 H -0.00 0.17 -0.22 -0.55 8.42 7.81 3hmpA1 LYS 714 HA 0.11 0.12 0.48 -0.75 4.32 4.28 3hmpA1 LYS 714 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 3hmpA1 LYS 714 HB3 0.10 0.12 0.06 -0.04 1.79 2.02 3hmpA1 LYS 714 HG2 0.03 -0.16 0.03 -0.04 1.46 1.31 3hmpA1 LYS 714 HG3 0.04 0.15 -0.02 -0.04 1.46 1.59 3hmpA1 LYS 714 HD2 0.09 0.17 -0.12 -0.04 1.69 1.79 3hmpA1 LYS 714 HD3 0.08 -0.18 -0.04 -0.04 1.68 1.50 3hmpA1 LYS 714 HE2 0.06 -0.15 -0.26 -0.04 2.99 2.60 3hmpA1 LYS 714 HE3 0.04 -0.18 -0.03 -0.04 2.99 2.78 3hmpA1 SER 715 H 0.04 0.24 -0.24 -0.55 8.46 7.96 3hmpA1 SER 715 HA 0.10 0.10 0.54 -0.75 4.49 4.48 3hmpA1 SER 715 HB2 0.05 0.08 0.14 -0.04 3.95 4.18 3hmpA1 SER 715 HB3 0.04 0.04 0.10 -0.04 3.93 4.07 3hmpA1 ASP 716 H 0.15 0.28 -0.19 -0.55 8.40 8.08 3hmpA1 ASP 716 HA 0.19 -0.02 0.50 -0.75 4.63 4.55 3hmpA1 ASP 716 HB2 0.36 0.27 0.20 -0.04 2.71 3.49 3hmpA1 ASP 716 HB3 0.19 0.00 0.03 -0.04 2.70 2.88 3hmpA1 VAL 717 H 0.21 0.26 -0.27 -0.55 8.24 7.88 3hmpA1 VAL 717 HA 0.18 -0.04 0.40 -0.75 4.13 3.92 3hmpA1 VAL 717 HB 0.19 0.24 0.23 -0.04 2.12 2.74 3hmpA1 VAL 717 HG13 0.17 0.09 -0.08 -0.04 0.97 1.11 3hmpA1 VAL 717 HG23 0.15 0.03 0.01 -0.04 0.95 1.09 3hmpA1 TRP 718 H 0.38 0.41 -0.08 -0.55 7.97 8.13 3hmpA1 TRP 718 HA 0.13 0.21 0.41 -0.75 4.62 4.62 3hmpA1 TRP 718 HB2 0.09 0.07 0.16 -0.04 3.23 3.51 3hmpA1 TRP 718 HB3 0.10 0.08 0.19 -0.04 3.23 3.56 3hmpA1 TRP 718 HD1 0.12 0.16 -0.46 -0.04 7.22 7.00 3hmpA1 TRP 718 HE1 0.08 0.07 -0.39 -0.04 10.20 9.91 3hmpA1 TRP 718 HE3 0.08 0.16 -0.08 -0.04 7.59 7.71 3hmpA1 TRP 718 HZ2 0.25 -0.01 -0.03 -0.04 7.44 7.61 3hmpA1 TRP 718 HZ3 0.09 -0.02 -0.63 -0.04 7.13 6.53 3hmpA1 TRP 718 HH2 0.18 0.07 -0.01 -0.04 7.19 7.39 3hmpA1 SER 719 H 0.39 0.29 -0.21 -0.55 8.46 8.39 3hmpA1 SER 719 HA 0.42 0.10 0.31 -0.75 4.49 4.57 3hmpA1 SER 719 HB2 0.23 -0.10 0.09 -0.04 3.95 4.12 3hmpA1 SER 719 HB3 0.26 0.11 0.01 -0.04 3.93 4.27 3hmpA1 LEU 720 H 0.23 0.64 -0.06 -0.55 8.37 8.63 3hmpA1 LEU 720 HA 0.26 -0.07 0.49 -0.75 4.35 4.28 3hmpA1 LEU 720 HB2 0.22 0.18 0.15 -0.04 1.64 2.15 3hmpA1 LEU 720 HB3 0.27 -0.05 -0.07 -0.04 1.64 1.75 3hmpA1 LEU 720 HG 0.11 0.06 0.02 -0.04 1.64 1.79 3hmpA1 LEU 720 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3hmpA1 LEU 720 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 3hmpA1 GLY 721 H 0.22 0.78 -0.21 -0.55 8.43 8.68 3hmpA1 GLY 721 HA2 0.03 -0.09 0.39 -0.51 4.01 3.83 3hmpA1 GLY 721 HA3 -0.03 0.16 0.25 -0.51 4.01 3.88 3hmpA1 CYS 722 H 0.01 0.59 -0.08 -0.55 8.50 8.47 3hmpA1 CYS 722 HA -0.07 0.02 0.57 -0.75 4.58 4.34 3hmpA1 CYS 722 HB2 0.30 0.11 0.12 -0.04 2.97 3.45 3hmpA1 CYS 722 HB3 -0.23 -0.11 0.03 -0.04 2.97 2.62 3hmpA1 ILE 723 H 0.31 0.53 -0.22 -0.55 8.25 8.33 3hmpA1 ILE 723 HA 0.50 -0.00 0.48 -0.75 4.18 4.40 3hmpA1 ILE 723 HB 0.27 0.17 0.13 -0.04 1.89 2.41 3hmpA1 ILE 723 HG12 0.18 -0.13 -0.10 -0.04 1.49 1.40 3hmpA1 ILE 723 HG13 0.31 0.31 -0.05 -0.04 1.21 1.74 3hmpA1 ILE 723 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.86 3hmpA1 ILE 723 HD13 0.14 -0.05 -0.34 -0.04 0.88 0.59 3hmpA1 LEU 724 H 0.16 0.66 -0.05 -0.55 8.37 8.58 3hmpA1 LEU 724 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 3hmpA1 LEU 724 HB2 -0.59 0.01 0.04 -0.04 1.64 1.06 3hmpA1 LEU 724 HB3 -0.44 0.12 0.06 -0.04 1.64 1.35 3hmpA1 LEU 724 HG -0.55 -0.00 -0.18 -0.04 1.64 0.87 3hmpA1 LEU 724 HD13 -0.35 -0.02 -0.04 -0.04 0.93 0.47 3hmpA1 LEU 724 HD23 -1.85 -0.01 -0.08 -0.04 0.89 -1.09 3hmpA1 TYR 725 H 0.11 0.65 -0.14 -0.55 8.29 8.36 3hmpA1 TYR 725 HA -0.06 -0.02 0.48 -0.75 4.56 4.20 3hmpA1 TYR 725 HB2 -0.05 0.14 0.17 -0.04 3.06 3.28 3hmpA1 TYR 725 HB3 -0.02 0.05 0.17 -0.04 2.98 3.14 3hmpA1 TYR 725 HD2 0.08 0.11 -0.07 -0.04 7.15 7.23 3hmpA1 TYR 725 HE2 -0.38 0.06 -0.15 -0.04 6.85 6.35 3hmpA1 TYR 726 H 0.32 0.39 -0.43 -0.55 8.29 8.01 3hmpA1 TYR 726 HA 0.11 0.16 0.34 -0.75 4.56 4.41 3hmpA1 TYR 726 HB2 0.14 0.01 -0.10 -0.04 3.06 3.07 3hmpA1 TYR 726 HB3 0.18 0.15 0.09 -0.04 2.98 3.35 3hmpA1 TYR 726 HD2 0.16 -0.06 -0.27 -0.04 7.15 6.94 3hmpA1 TYR 726 HE2 0.11 0.09 -0.12 -0.04 6.85 6.88 3hmpA1 MET 727 H 0.06 0.45 -0.13 -0.55 8.47 8.31 3hmpA1 MET 727 HA -0.15 0.05 0.51 -0.75 4.52 4.17 3hmpA1 MET 727 HB2 -0.02 0.09 0.10 -0.04 2.15 2.28 3hmpA1 MET 727 HB3 0.01 -0.11 0.04 -0.04 2.03 1.93 3hmpA1 MET 727 HG2 0.07 -0.04 -0.03 -0.04 2.63 2.59 3hmpA1 MET 727 HG3 0.09 0.21 0.00 -0.04 2.56 2.82 3hmpA1 MET 727 HE3 0.40 -0.02 -0.06 -0.04 2.10 2.37 3hmpA1 THR 728 H -0.17 0.24 -0.51 -0.55 8.28 7.28 3hmpA1 THR 728 HA -0.28 0.05 0.74 -0.75 4.39 4.15 3hmpA1 THR 728 HB -0.76 0.06 0.17 -0.04 4.32 3.75 3hmpA1 THR 728 HG23 -0.85 -0.03 -0.11 -0.04 1.22 0.19 3hmpA1 TYR 729 H -0.27 0.70 0.17 -0.55 8.29 8.34 3hmpA1 TYR 729 HA -0.14 0.14 0.70 -0.75 4.56 4.51 3hmpA1 TYR 729 HB2 -0.49 0.17 0.13 -0.04 3.06 2.83 3hmpA1 TYR 729 HB3 -0.22 -0.06 0.17 -0.04 2.98 2.83 3hmpA1 TYR 729 HD2 -1.07 0.04 0.02 -0.04 7.15 6.11 3hmpA1 TYR 729 HE2 -0.18 0.04 -0.05 -0.04 6.85 6.62 3hmpA1 GLY 730 H 0.01 0.29 -0.25 -0.55 8.43 7.93 3hmpA1 GLY 730 HA2 0.04 0.10 0.32 -0.51 4.01 3.95 3hmpA1 GLY 730 HA3 0.07 0.02 0.30 -0.51 4.01 3.89 3hmpA1 LYS 731 H 0.23 0.24 -0.44 -0.55 8.42 7.90 3hmpA1 LYS 731 HA 0.12 0.06 0.45 -0.75 4.32 4.20 3hmpA1 LYS 731 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 3hmpA1 LYS 731 HB3 0.08 0.09 -0.06 -0.04 1.79 1.86 3hmpA1 LYS 731 HG2 0.10 0.10 -0.14 -0.04 1.46 1.48 3hmpA1 LYS 731 HG3 0.15 0.06 -0.37 -0.04 1.46 1.26 3hmpA1 LYS 731 HD2 0.01 -0.09 -0.08 -0.04 1.69 1.49 3hmpA1 LYS 731 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 3hmpA1 LYS 731 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 3hmpA1 LYS 731 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.91 3hmpA1 THR 732 H -0.13 0.05 0.10 -0.55 8.28 7.75 3hmpA1 THR 732 HA 0.07 0.24 0.66 -0.75 4.39 4.61 3hmpA1 THR 732 HB -0.32 0.14 0.08 -0.04 4.32 4.18 3hmpA1 THR 732 HG23 -0.50 0.03 -0.07 -0.04 1.22 0.64 3hmpA1 PRO 733 HA -0.75 0.11 0.23 -0.51 4.44 3.52 3hmpA1 PRO 733 HB2 -0.87 0.05 0.02 -0.04 2.28 1.45 3hmpA1 PRO 733 HB3 -1.08 0.05 0.08 -0.04 2.02 1.02 3hmpA1 PRO 733 HG2 -0.57 0.09 0.06 -0.04 2.03 1.57 3hmpA1 PRO 733 HG3 -1.36 0.06 0.08 -0.04 2.03 0.77 3hmpA1 PRO 733 HD2 -0.28 0.17 0.19 -0.04 3.68 3.72 3hmpA1 PRO 733 HD3 -0.31 0.14 0.27 -0.04 3.65 3.70 3hmpA1 PHE 734 H -0.06 0.13 -0.24 -0.55 8.34 7.62 3hmpA1 PHE 734 HA -0.07 0.20 0.85 -0.75 4.62 4.84 3hmpA1 PHE 734 HB2 -0.08 0.03 0.02 -0.04 3.15 3.08 3hmpA1 PHE 734 HB3 -0.09 -0.05 0.15 -0.04 3.06 3.03 3hmpA1 PHE 734 HD2 -0.17 -0.02 -0.06 -0.04 7.28 6.99 3hmpA1 PHE 734 HE2 -0.06 0.08 -0.15 -0.04 7.38 7.20 3hmpA1 PHE 734 HZ 0.14 0.13 -0.07 -0.04 7.32 7.48 3hmpA1 GLN 735 H -0.06 0.50 -0.23 -0.55 8.47 8.14 3hmpA1 GLN 735 HA -0.01 0.03 0.23 -0.75 4.36 3.86 3hmpA1 GLN 735 HB2 -0.08 -0.08 0.13 -0.04 2.15 2.09 3hmpA1 GLN 735 HB3 -0.03 0.09 0.01 -0.04 2.02 2.05 3hmpA1 GLN 735 HG2 -0.02 0.05 0.01 -0.04 2.40 2.39 3hmpA1 GLN 735 HG3 -0.06 -0.05 0.07 -0.04 2.39 2.31 3hmpA1 GLN 735 HE21 -0.02 0.11 0.06 -0.04 6.97 7.08 3hmpA1 GLN 735 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 3hmpA1 GLN 736 H 0.01 0.09 -0.48 -0.55 8.47 7.55 3hmpA1 GLN 736 HA 0.01 0.09 0.34 -0.75 4.36 4.04 3hmpA1 GLN 736 HB2 0.03 -0.01 -0.15 -0.04 2.15 1.98 3hmpA1 GLN 736 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 3hmpA1 GLN 736 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 3hmpA1 GLN 736 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 3hmpA1 GLN 736 HE21 0.09 0.07 0.02 -0.04 6.97 7.11 3hmpA1 GLN 736 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.60 3hmpA1 ILE 737 H 0.06 0.31 -0.23 -0.55 8.25 7.84 3hmpA1 ILE 737 HA 0.05 -0.06 0.40 -0.75 4.18 3.81 3hmpA1 ILE 737 HB 0.06 0.12 0.10 -0.04 1.89 2.12 3hmpA1 ILE 737 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.49 3hmpA1 ILE 737 HG13 0.13 -0.02 0.02 -0.04 1.21 1.29 3hmpA1 ILE 737 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 3hmpA1 ILE 737 HD13 0.13 0.02 -0.03 -0.04 0.88 0.97 3hmpA1 ILE 738 H 0.03 0.06 0.21 -0.55 8.25 7.99 3hmpA1 ILE 738 HA 0.02 0.16 0.33 -0.75 4.18 3.92 3hmpA1 ILE 738 HB 0.02 -0.14 0.19 -0.04 1.89 1.92 3hmpA1 ILE 738 HG12 0.01 0.03 0.05 -0.04 1.49 1.54 3hmpA1 ILE 738 HG13 0.02 0.16 0.14 -0.04 1.21 1.49 3hmpA1 ILE 738 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 3hmpA1 ILE 738 HD13 0.01 -0.01 0.05 -0.04 0.88 0.88 3hmpA1 ASN 739 H 0.02 0.04 0.03 -0.55 8.53 8.08 3hmpA1 ASN 739 HA 0.01 0.09 0.52 -0.75 4.76 4.63 3hmpA1 ASN 739 HB2 0.01 0.10 0.11 -0.04 2.88 3.05 3hmpA1 ASN 739 HB3 0.02 -0.01 0.13 -0.04 2.79 2.90 3hmpA1 ASN 739 HD21 0.01 0.04 0.02 -0.04 7.03 7.07 3hmpA1 ASN 739 HD22 0.01 0.08 0.04 -0.04 7.74 7.83 3hmpA1 GLN 740 H 0.01 0.19 0.20 -0.55 8.47 8.31 3hmpA1 GLN 740 HA -0.01 0.17 0.39 -0.75 4.36 4.15 3hmpA1 GLN 740 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.18 3hmpA1 GLN 740 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 3hmpA1 GLN 740 HG2 0.01 0.00 0.11 -0.04 2.40 2.48 3hmpA1 GLN 740 HG3 0.00 0.04 0.01 -0.04 2.39 2.41 3hmpA1 GLN 740 HE21 0.01 0.08 -0.04 -0.04 6.97 6.97 3hmpA1 GLN 740 HE22 0.01 0.10 0.07 -0.04 7.69 7.83 3hmpA1 ILE 741 H 0.01 0.07 -0.06 -0.55 8.25 7.72 3hmpA1 ILE 741 HA -0.01 0.15 0.45 -0.75 4.18 4.01 3hmpA1 ILE 741 HB 0.04 -0.08 0.05 -0.04 1.89 1.87 3hmpA1 ILE 741 HG12 0.01 0.08 0.02 -0.04 1.49 1.56 3hmpA1 ILE 741 HG13 0.01 -0.07 0.05 -0.04 1.21 1.15 3hmpA1 ILE 741 HG23 0.13 0.03 -0.14 -0.04 0.93 0.91 3hmpA1 ILE 741 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3hmpA1 SER 742 H 0.04 0.01 -0.31 -0.55 8.46 7.66 3hmpA1 SER 742 HA 0.11 0.08 0.43 -0.75 4.49 4.35 3hmpA1 SER 742 HB2 0.03 0.08 0.05 -0.04 3.95 4.07 3hmpA1 SER 742 HB3 0.04 0.04 -0.06 -0.04 3.93 3.91 3hmpA1 LYS 743 H -0.00 0.51 -0.21 -0.55 8.42 8.16 3hmpA1 LYS 743 HA -0.06 0.01 0.38 -0.75 4.32 3.89 3hmpA1 LYS 743 HB2 -0.01 0.14 -0.00 -0.04 1.87 1.96 3hmpA1 LYS 743 HB3 -0.04 0.07 0.12 -0.04 1.79 1.89 3hmpA1 LYS 743 HG2 -0.11 0.01 -0.22 -0.04 1.46 1.10 3hmpA1 LYS 743 HG3 0.00 0.04 0.01 -0.04 1.46 1.48 3hmpA1 LYS 743 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.44 3hmpA1 LYS 743 HD3 0.00 -0.10 -0.22 -0.04 1.68 1.32 3hmpA1 LYS 743 HE2 0.03 0.21 -0.07 -0.04 2.99 3.13 3hmpA1 LYS 743 HE3 0.01 0.16 -0.11 -0.04 2.99 3.01 3hmpA1 LEU 744 H -0.09 0.52 -0.18 -0.55 8.37 8.08 3hmpA1 LEU 744 HA -0.21 0.05 0.39 -0.75 4.35 3.83 3hmpA1 LEU 744 HB2 -0.18 0.10 0.11 -0.04 1.64 1.63 3hmpA1 LEU 744 HB3 -0.21 -0.01 0.00 -0.04 1.64 1.38 3hmpA1 LEU 744 HG -0.08 0.18 0.07 -0.04 1.64 1.77 3hmpA1 LEU 744 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 3hmpA1 LEU 744 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3hmpA1 HIS 745 H -0.04 0.36 -0.28 -0.55 8.41 7.91 3hmpA1 HIS 745 HA -0.09 0.04 0.53 -0.75 4.63 4.36 3hmpA1 HIS 745 HB2 -0.05 0.05 0.20 -0.04 3.26 3.43 3hmpA1 HIS 745 HB3 -0.03 -0.05 -0.03 -0.04 3.20 3.05 3hmpA1 HIS 745 HD2 -0.03 -0.01 -0.17 -0.04 6.97 6.71 3hmpA1 HIS 745 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 3hmpA1 ALA 746 H -0.09 0.56 -0.08 -0.55 8.40 8.24 3hmpA1 ALA 746 HA -0.10 -0.02 0.47 -0.75 4.34 3.94 3hmpA1 ALA 746 HB3 -0.41 0.01 0.09 -0.04 1.41 1.06 3hmpA1 ILE 747 H -0.52 0.49 -0.13 -0.55 8.25 7.55 3hmpA1 ILE 747 HA -0.94 0.02 0.27 -0.75 4.18 2.78 3hmpA1 ILE 747 HB -0.38 0.06 0.10 -0.04 1.89 1.63 3hmpA1 ILE 747 HG12 -0.91 -0.03 -0.01 -0.04 1.49 0.49 3hmpA1 ILE 747 HG13 -1.04 0.08 0.05 -0.04 1.21 0.26 3hmpA1 ILE 747 HG23 -0.33 0.00 -0.16 -0.04 0.93 0.40 3hmpA1 ILE 747 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.53 3hmpA1 ILE 748 H -0.20 0.30 -0.36 -0.55 8.25 7.44 3hmpA1 ILE 748 HA -0.14 0.09 0.65 -0.75 4.18 4.03 3hmpA1 ILE 748 HB -0.10 -0.07 0.12 -0.04 1.89 1.80 3hmpA1 ILE 748 HG12 -0.14 0.19 0.13 -0.04 1.49 1.63 3hmpA1 ILE 748 HG13 -0.03 0.01 -0.17 -0.04 1.21 0.98 3hmpA1 ILE 748 HG23 -0.20 0.00 0.00 -0.04 0.93 0.70 3hmpA1 ILE 748 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.64 3hmpA1 ASP 749 H -0.02 0.43 -0.35 -0.55 8.40 7.91 3hmpA1 ASP 749 HA 0.04 0.07 0.52 -0.75 4.63 4.51 3hmpA1 ASP 749 HB2 0.07 0.15 0.10 -0.04 2.71 2.99 3hmpA1 ASP 749 HB3 0.11 0.09 0.24 -0.04 2.70 3.10 3hmpA1 PRO 750 HA 0.11 0.13 0.35 -0.51 4.44 4.51 3hmpA1 PRO 750 HB2 0.05 -0.03 0.02 -0.04 2.28 2.28 3hmpA1 PRO 750 HB3 0.06 0.00 0.09 -0.04 2.02 2.13 3hmpA1 PRO 750 HG2 0.03 -0.02 0.11 -0.04 2.03 2.12 3hmpA1 PRO 750 HG3 0.04 0.08 0.12 -0.04 2.03 2.22 3hmpA1 PRO 750 HD2 0.05 -0.02 0.23 -0.04 3.68 3.89 3hmpA1 PRO 750 HD3 0.03 0.43 0.43 -0.04 3.65 4.50 3hmpA1 ASN 751 H 0.07 0.07 -0.18 -0.55 8.53 7.95 3hmpA1 ASN 751 HA 0.05 0.07 0.42 -0.75 4.76 4.55 3hmpA1 ASN 751 HB2 0.06 0.01 -0.04 -0.04 2.88 2.86 3hmpA1 ASN 751 HB3 0.03 -0.01 0.07 -0.04 2.79 2.84 3hmpA1 ASN 751 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 3hmpA1 ASN 751 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3hmpA1 HIS 752 H 0.19 0.34 -0.48 -0.55 8.41 7.92 3hmpA1 HIS 752 HA 0.06 -0.01 0.70 -0.75 4.63 4.63 3hmpA1 HIS 752 HB2 0.09 -0.15 0.09 -0.04 3.26 3.25 3hmpA1 HIS 752 HB3 0.16 0.33 0.24 -0.04 3.20 3.89 3hmpA1 HIS 752 HD2 0.09 -0.08 -0.01 -0.04 6.97 6.92 3hmpA1 HIS 752 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.57 3hmpA1 GLU 753 H -0.07 0.13 0.10 -0.55 8.60 8.21 3hmpA1 GLU 753 HA 0.11 0.12 0.49 -0.75 4.29 4.26 3hmpA1 GLU 753 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 3hmpA1 GLU 753 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 3hmpA1 GLU 753 HG2 0.06 0.12 -0.12 -0.04 2.34 2.35 3hmpA1 GLU 753 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 3hmpA1 ILE 754 H 0.08 0.17 0.19 -0.55 8.25 8.13 3hmpA1 ILE 754 HA -0.26 0.07 0.59 -0.75 4.18 3.83 3hmpA1 ILE 754 HB -0.16 -0.02 0.08 -0.04 1.89 1.75 3hmpA1 ILE 754 HG12 -0.55 -0.03 -0.01 -0.04 1.49 0.86 3hmpA1 ILE 754 HG13 0.08 0.08 0.07 -0.04 1.21 1.40 3hmpA1 ILE 754 HG23 -0.91 0.02 -0.08 -0.04 0.93 -0.08 3hmpA1 ILE 754 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 3hmpA1 GLU 755 H -0.37 0.15 0.17 -0.55 8.60 8.01 3hmpA1 GLU 755 HA -0.18 0.09 0.61 -0.75 4.29 4.05 3hmpA1 GLU 755 HB2 -0.18 0.04 0.07 -0.04 2.09 1.97 3hmpA1 GLU 755 HB3 -0.25 0.02 0.06 -0.04 1.99 1.77 3hmpA1 GLU 755 HG2 -0.16 -0.04 -0.12 -0.04 2.34 1.98 3hmpA1 GLU 755 HG3 -0.10 -0.00 -0.02 -0.04 2.34 2.17 3hmpA1 PHE 756 H -0.00 0.13 -0.01 -0.55 8.34 7.91 3hmpA1 PHE 756 HA -0.23 0.21 0.77 -0.75 4.62 4.61 3hmpA1 PHE 756 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 3hmpA1 PHE 756 HB3 0.05 -0.00 0.04 -0.04 3.06 3.11 3hmpA1 PHE 756 HD2 0.10 -0.01 -0.08 -0.04 7.28 7.25 3hmpA1 PHE 756 HE2 0.05 0.00 -0.16 -0.04 7.38 7.24 3hmpA1 PHE 756 HZ -0.08 0.06 -0.11 -0.04 7.32 7.14 3hmpA1 PRO 757 HA -0.03 -0.04 0.41 -0.51 4.44 4.27 3hmpA1 PRO 757 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.26 3hmpA1 PRO 757 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 3hmpA1 PRO 757 HG2 -0.44 0.08 0.01 -0.04 2.03 1.64 3hmpA1 PRO 757 HG3 -0.24 -0.01 -0.00 -0.04 2.03 1.74 3hmpA1 PRO 757 HD2 -1.56 0.15 0.05 -0.04 3.68 2.28 3hmpA1 PRO 757 HD3 -0.51 0.09 -0.42 -0.04 3.65 2.77 3hmpA1 ASP 758 H 0.02 0.03 0.17 -0.55 8.40 8.07 3hmpA1 ASP 758 HA 0.05 0.06 0.39 -0.75 4.63 4.38 3hmpA1 ASP 758 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 3hmpA1 ASP 758 HB3 0.02 0.02 -0.03 -0.04 2.70 2.66 3hmpA1 ILE 759 H 0.03 0.21 0.17 -0.55 8.25 8.11 3hmpA1 ILE 759 HA 0.01 0.19 0.71 -0.75 4.18 4.34 3hmpA1 ILE 759 HB -0.06 -0.10 0.07 -0.04 1.89 1.76 3hmpA1 ILE 759 HG12 0.02 0.11 -0.05 -0.04 1.49 1.53 3hmpA1 ILE 759 HG13 -0.05 -0.06 -0.22 -0.04 1.21 0.85 3hmpA1 ILE 759 HG23 0.00 0.07 -0.20 -0.04 0.93 0.76 3hmpA1 ILE 759 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.49 3hmpA1 PRO 760 HA 0.00 0.09 0.47 -0.51 4.44 4.49 3hmpA1 PRO 760 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 3hmpA1 PRO 760 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 3hmpA1 PRO 760 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 3hmpA1 PRO 760 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 3hmpA1 PRO 760 HD2 -0.03 0.13 0.21 -0.04 3.68 3.95 3hmpA1 PRO 760 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 3hmpA1 GLU 761 H -0.02 0.17 -0.13 -0.55 8.60 8.07 3hmpA1 GLU 761 HA 0.02 0.10 0.65 -0.75 4.29 4.30 3hmpA1 GLU 761 HB2 -0.05 0.07 0.18 -0.04 2.09 2.25 3hmpA1 GLU 761 HB3 0.04 -0.14 0.11 -0.04 1.99 1.96 3hmpA1 GLU 761 HG2 0.06 0.05 0.03 -0.04 2.34 2.43 3hmpA1 GLU 761 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3hmpA1 LYS 762 H 0.01 0.37 0.24 -0.55 8.42 8.48 3hmpA1 LYS 762 HA -0.02 0.14 0.44 -0.75 4.32 4.13 3hmpA1 LYS 762 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 3hmpA1 LYS 762 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 3hmpA1 LYS 762 HG2 0.00 0.19 0.11 -0.04 1.46 1.72 3hmpA1 LYS 762 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 3hmpA1 LYS 762 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3hmpA1 LYS 762 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3hmpA1 LYS 762 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3hmpA1 LYS 762 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 3hmpA1 ASP 763 H 0.04 0.11 -0.12 -0.55 8.40 7.88 3hmpA1 ASP 763 HA 0.11 0.12 0.45 -0.75 4.63 4.56 3hmpA1 ASP 763 HB2 0.18 0.03 0.03 -0.04 2.71 2.91 3hmpA1 ASP 763 HB3 0.29 -0.05 -0.06 -0.04 2.70 2.83 3hmpA1 LEU 764 H -0.06 0.08 -0.30 -0.55 8.37 7.54 3hmpA1 LEU 764 HA -0.98 0.05 0.42 -0.75 4.35 3.09 3hmpA1 LEU 764 HB2 -0.38 -0.02 0.07 -0.04 1.64 1.27 3hmpA1 LEU 764 HB3 -0.23 0.18 0.10 -0.04 1.64 1.65 3hmpA1 LEU 764 HG -0.42 0.06 -0.25 -0.04 1.64 0.98 3hmpA1 LEU 764 HD13 -0.90 -0.01 -0.02 -0.04 0.93 -0.04 3hmpA1 LEU 764 HD23 -0.23 0.01 -0.02 -0.04 0.89 0.60 3hmpA1 GLN 765 H -0.14 0.34 -0.23 -0.55 8.47 7.88 3hmpA1 GLN 765 HA -0.11 0.08 0.41 -0.75 4.36 3.98 3hmpA1 GLN 765 HB2 -0.05 0.04 0.10 -0.04 2.15 2.20 3hmpA1 GLN 765 HB3 -0.05 0.10 0.11 -0.04 2.02 2.13 3hmpA1 GLN 765 HG2 -0.06 -0.03 -0.12 -0.04 2.40 2.15 3hmpA1 GLN 765 HG3 0.11 0.05 -0.03 -0.04 2.39 2.48 3hmpA1 GLN 765 HE21 0.05 -0.12 -0.08 -0.04 6.97 6.78 3hmpA1 GLN 765 HE22 0.11 0.12 -0.06 -0.04 7.69 7.81 3hmpA1 ASP 766 H -0.08 0.42 -0.23 -0.55 8.40 7.97 3hmpA1 ASP 766 HA -0.12 0.06 0.48 -0.75 4.63 4.29 3hmpA1 ASP 766 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 3hmpA1 ASP 766 HB3 0.13 0.06 0.12 -0.04 2.70 2.96 3hmpA1 VAL 767 H -0.28 0.43 -0.18 -0.55 8.24 7.67 3hmpA1 VAL 767 HA -0.37 0.01 0.45 -0.75 4.13 3.46 3hmpA1 VAL 767 HB -0.63 0.16 0.18 -0.04 2.12 1.78 3hmpA1 VAL 767 HG13 -0.46 -0.00 -0.17 -0.04 0.97 0.30 3hmpA1 VAL 767 HG23 -0.63 0.03 0.04 -0.04 0.95 0.35 3hmpA1 LEU 768 H -0.30 0.48 -0.18 -0.55 8.37 7.82 3hmpA1 LEU 768 HA -0.12 0.00 0.35 -0.75 4.35 3.82 3hmpA1 LEU 768 HB2 -0.04 0.16 0.12 -0.04 1.64 1.84 3hmpA1 LEU 768 HB3 0.36 0.01 -0.01 -0.04 1.64 1.96 3hmpA1 LEU 768 HG -0.33 0.16 0.05 -0.04 1.64 1.48 3hmpA1 LEU 768 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 3hmpA1 LEU 768 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.57 3hmpA1 LYS 769 H -0.34 0.38 -0.24 -0.55 8.42 7.67 3hmpA1 LYS 769 HA -0.63 0.08 0.37 -0.75 4.32 3.39 3hmpA1 LYS 769 HB2 -0.30 0.04 0.13 -0.04 1.87 1.70 3hmpA1 LYS 769 HB3 -0.33 -0.04 -0.02 -0.04 1.79 1.37 3hmpA1 LYS 769 HG2 -1.88 0.00 -0.03 -0.04 1.46 -0.49 3hmpA1 LYS 769 HG3 -0.84 0.20 0.04 -0.04 1.46 0.82 3hmpA1 LYS 769 HD2 -0.23 -0.05 -0.04 -0.04 1.69 1.33 3hmpA1 LYS 769 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.32 3hmpA1 LYS 769 HE2 -0.18 0.01 -0.02 -0.04 2.99 2.77 3hmpA1 LYS 769 HE3 -0.18 0.01 -0.07 -0.04 2.99 2.71 3hmpA1 CYS 770 H -0.13 0.50 -0.18 -0.55 8.50 8.15 3hmpA1 CYS 770 HA -0.00 0.07 0.57 -0.75 4.58 4.46 3hmpA1 CYS 770 HB2 -0.03 0.11 0.19 -0.04 2.97 3.19 3hmpA1 CYS 770 HB3 0.04 -0.13 0.06 -0.04 2.97 2.91 3hmpA1 CYS 771 H -0.04 0.54 -0.11 -0.55 8.50 8.34 3hmpA1 CYS 771 HA 0.10 0.01 0.47 -0.75 4.58 4.41 3hmpA1 CYS 771 HB2 -0.04 0.08 0.10 -0.04 2.97 3.07 3hmpA1 CYS 771 HB3 0.05 0.01 -0.01 -0.04 2.97 2.98 3hmpA1 LEU 772 H -0.05 0.39 -0.30 -0.55 8.37 7.87 3hmpA1 LEU 772 HA -0.55 0.12 0.57 -0.75 4.35 3.74 3hmpA1 LEU 772 HB2 0.07 0.11 0.10 -0.04 1.64 1.87 3hmpA1 LEU 772 HB3 -0.38 -0.06 0.14 -0.04 1.64 1.30 3hmpA1 LEU 772 HG -0.22 -0.01 -0.08 -0.04 1.64 1.30 3hmpA1 LEU 772 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 3hmpA1 LEU 772 HD23 -1.19 0.00 -0.15 -0.04 0.89 -0.50 3hmpA1 LYS 773 H 0.15 0.21 -0.58 -0.55 8.42 7.64 3hmpA1 LYS 773 HA 0.21 0.06 0.74 -0.75 4.32 4.57 3hmpA1 LYS 773 HB2 0.14 0.04 -0.04 -0.04 1.87 1.97 3hmpA1 LYS 773 HB3 0.13 -0.15 -0.10 -0.04 1.79 1.63 3hmpA1 LYS 773 HG2 0.07 -0.04 -0.00 -0.04 1.46 1.45 3hmpA1 LYS 773 HG3 0.06 0.22 0.07 -0.04 1.46 1.77 3hmpA1 LYS 773 HD2 0.06 0.20 -0.11 -0.04 1.69 1.80 3hmpA1 LYS 773 HD3 0.06 -0.12 -0.08 -0.04 1.68 1.50 3hmpA1 LYS 773 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 3hmpA1 LYS 773 HE3 0.00 0.02 -0.11 -0.04 2.99 2.87 3hmpA1 ARG 774 H 0.26 0.16 0.12 -0.55 8.46 8.46 3hmpA1 ARG 774 HA 0.19 0.09 0.26 -0.75 4.34 4.13 3hmpA1 ARG 774 HB2 0.12 -0.08 0.09 -0.04 1.90 1.99 3hmpA1 ARG 774 HB3 0.02 -0.02 0.03 -0.04 1.80 1.80 3hmpA1 ARG 774 HG2 0.25 0.06 0.05 -0.04 1.67 1.99 3hmpA1 ARG 774 HG3 0.32 0.01 0.08 -0.04 1.67 2.04 3hmpA1 ARG 774 HD2 0.13 -0.11 -0.18 -0.04 3.22 3.02 3hmpA1 ARG 774 HD3 0.05 -0.03 -0.18 -0.04 3.22 3.02 3hmpA1 ASP 775 H 0.11 0.04 -0.25 -0.55 8.40 7.75 3hmpA1 ASP 775 HA 0.03 0.18 0.64 -0.75 4.63 4.72 3hmpA1 ASP 775 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 3hmpA1 ASP 775 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 3hmpA1 PRO 776 HA 0.09 0.14 0.31 -0.51 4.44 4.47 3hmpA1 PRO 776 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3hmpA1 PRO 776 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 3hmpA1 PRO 776 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 3hmpA1 PRO 776 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 3hmpA1 PRO 776 HD2 -0.00 0.03 0.33 -0.04 3.68 4.00 3hmpA1 PRO 776 HD3 -0.02 0.35 0.30 -0.04 3.65 4.23 3hmpA1 LYS 777 H 0.03 0.06 -0.30 -0.55 8.42 7.65 3hmpA1 LYS 777 HA 0.03 0.07 0.45 -0.75 4.32 4.11 3hmpA1 LYS 777 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 3hmpA1 LYS 777 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 3hmpA1 LYS 777 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3hmpA1 LYS 777 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3hmpA1 LYS 777 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3hmpA1 LYS 777 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3hmpA1 LYS 777 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3hmpA1 LYS 777 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3hmpA1 GLN 778 H 0.05 0.21 -0.15 -0.55 8.47 8.04 3hmpA1 GLN 778 HA 0.04 0.09 0.63 -0.75 4.36 4.36 3hmpA1 GLN 778 HB2 0.06 0.03 0.04 -0.04 2.15 2.23 3hmpA1 GLN 778 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 3hmpA1 GLN 778 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.32 3hmpA1 GLN 778 HG3 0.04 -0.02 0.00 -0.04 2.39 2.37 3hmpA1 GLN 778 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 3hmpA1 GLN 778 HE22 0.03 -0.04 -0.08 -0.04 7.69 7.55 3hmpA1 ARG 779 H 0.08 0.22 -0.25 -0.55 8.46 7.96 3hmpA1 ARG 779 HA 0.10 0.11 0.57 -0.75 4.34 4.37 3hmpA1 ARG 779 HB2 0.16 0.04 -0.03 -0.04 1.90 2.03 3hmpA1 ARG 779 HB3 0.12 -0.00 0.07 -0.04 1.80 1.94 3hmpA1 ARG 779 HG2 0.15 0.04 0.04 -0.04 1.67 1.85 3hmpA1 ARG 779 HG3 0.19 0.04 0.09 -0.04 1.67 1.94 3hmpA1 ARG 779 HD2 0.21 -0.12 0.07 -0.04 3.22 3.34 3hmpA1 ARG 779 HD3 0.32 0.02 0.07 -0.04 3.22 3.58 3hmpA1 ILE 780 H 0.09 0.37 0.16 -0.55 8.25 8.32 3hmpA1 ILE 780 HA 0.07 0.02 0.38 -0.75 4.18 3.89 3hmpA1 ILE 780 HB 0.08 0.03 0.07 -0.04 1.89 2.03 3hmpA1 ILE 780 HG12 0.09 0.12 -0.03 -0.04 1.49 1.63 3hmpA1 ILE 780 HG13 0.09 -0.06 0.06 -0.04 1.21 1.26 3hmpA1 ILE 780 HG23 0.10 0.02 -0.25 -0.04 0.93 0.76 3hmpA1 ILE 780 HD13 0.15 0.00 -0.13 -0.04 0.88 0.85 3hmpA1 SER 781 H 0.07 0.03 0.17 -0.55 8.46 8.18 3hmpA1 SER 781 HA 0.08 0.21 0.74 -0.75 4.49 4.77 3hmpA1 SER 781 HB2 0.06 -0.03 0.16 -0.04 3.95 4.10 3hmpA1 SER 781 HB3 0.05 0.17 0.09 -0.04 3.93 4.20 3hmpA1 ILE 782 H 0.09 0.18 0.13 -0.55 8.25 8.09 3hmpA1 ILE 782 HA -0.01 0.11 0.48 -0.75 4.18 4.01 3hmpA1 ILE 782 HB 0.09 0.04 0.11 -0.04 1.89 2.09 3hmpA1 ILE 782 HG12 0.13 -0.03 0.01 -0.04 1.49 1.57 3hmpA1 ILE 782 HG13 0.12 0.04 -0.03 -0.04 1.21 1.30 3hmpA1 ILE 782 HG23 -0.20 0.00 -0.09 -0.04 0.93 0.61 3hmpA1 ILE 782 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.74 3hmpA1 PRO 783 HA -0.16 0.14 0.55 -0.51 4.44 4.46 3hmpA1 PRO 783 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 3hmpA1 PRO 783 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 3hmpA1 PRO 783 HG2 0.06 0.08 0.05 -0.04 2.03 2.18 3hmpA1 PRO 783 HG3 0.05 0.11 0.05 -0.04 2.03 2.19 3hmpA1 PRO 783 HD2 0.04 0.01 0.09 -0.04 3.68 3.78 3hmpA1 PRO 783 HD3 0.06 0.11 0.16 -0.04 3.65 3.94 3hmpA1 GLU 784 H 0.02 0.08 -0.31 -0.55 8.60 7.84 3hmpA1 GLU 784 HA 0.04 0.10 0.49 -0.75 4.29 4.17 3hmpA1 GLU 784 HB2 0.07 -0.00 0.12 -0.04 2.09 2.23 3hmpA1 GLU 784 HB3 0.08 0.05 -0.01 -0.04 1.99 2.06 3hmpA1 GLU 784 HG2 0.04 0.04 0.01 -0.04 2.34 2.40 3hmpA1 GLU 784 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 3hmpA1 LEU 785 H 0.05 0.49 -0.15 -0.55 8.37 8.22 3hmpA1 LEU 785 HA 0.17 -0.01 0.47 -0.75 4.35 4.23 3hmpA1 LEU 785 HB2 0.02 0.08 0.17 -0.04 1.64 1.86 3hmpA1 LEU 785 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 3hmpA1 LEU 785 HG 0.12 0.04 -0.05 -0.04 1.64 1.71 3hmpA1 LEU 785 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.87 3hmpA1 LEU 785 HD23 0.25 -0.01 -0.01 -0.04 0.89 1.07 3hmpA1 LEU 786 H -0.03 0.33 -0.40 -0.55 8.37 7.72 3hmpA1 LEU 786 HA -0.02 0.07 0.45 -0.75 4.35 4.09 3hmpA1 LEU 786 HB2 -0.12 0.08 0.13 -0.04 1.64 1.69 3hmpA1 LEU 786 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 3hmpA1 LEU 786 HG -0.19 0.05 -0.03 -0.04 1.64 1.43 3hmpA1 LEU 786 HD13 -0.44 -0.02 -0.10 -0.04 0.93 0.32 3hmpA1 LEU 786 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 3hmpA1 ALA 787 H 0.04 0.27 -0.34 -0.55 8.40 7.82 3hmpA1 ALA 787 HA 0.02 0.12 0.68 -0.75 4.34 4.41 3hmpA1 ALA 787 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 3hmpA1 HIS 788 H 0.18 0.30 -0.50 -0.55 8.41 7.84 3hmpA1 HIS 788 HA 0.05 0.11 0.35 -0.75 4.63 4.38 3hmpA1 HIS 788 HB2 0.11 0.11 0.16 -0.04 3.26 3.61 3hmpA1 HIS 788 HB3 0.17 -0.06 0.12 -0.04 3.20 3.39 3hmpA1 HIS 788 HD2 0.05 0.04 -0.04 -0.04 6.97 6.98 3hmpA1 HIS 788 HE1 0.01 0.04 0.09 -0.04 7.75 7.85 3hmpA1 PRO 789 HA 0.02 0.07 0.48 -0.51 4.44 4.50 3hmpA1 PRO 789 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.22 3hmpA1 PRO 789 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 3hmpA1 PRO 789 HG2 -0.34 -0.02 0.11 -0.04 2.03 1.74 3hmpA1 PRO 789 HG3 -0.19 0.07 0.10 -0.04 2.03 1.97 3hmpA1 PRO 789 HD2 -0.99 0.09 0.25 -0.04 3.68 2.99 3hmpA1 PRO 789 HD3 -0.21 0.24 0.20 -0.04 3.65 3.84 3hmpA1 TYR 790 H 0.71 0.12 -0.28 -0.55 8.29 8.29 3hmpA1 TYR 790 HA 0.07 -0.01 0.36 -0.75 4.56 4.23 3hmpA1 TYR 790 HB2 0.08 -0.03 -0.19 -0.04 3.06 2.88 3hmpA1 TYR 790 HB3 0.09 0.05 -0.03 -0.04 2.98 3.05 3hmpA1 TYR 790 HD2 -0.04 -0.05 -0.10 -0.04 7.15 6.93 3hmpA1 TYR 790 HE2 -0.29 -0.01 -0.03 -0.04 6.85 6.48 3hmpA1 VAL 791 H 0.22 0.26 -0.26 -0.55 8.24 7.91 3hmpA1 VAL 791 HA -0.17 0.15 0.76 -0.75 4.13 4.11 3hmpA1 VAL 791 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 3hmpA1 VAL 791 HG13 0.28 -0.04 -0.07 -0.04 0.97 1.10 3hmpA1 VAL 791 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 3hmpA1 GLN 792 H 0.04 0.16 -0.21 -0.55 8.47 7.91 3hmpA1 GLN 792 HA -0.01 0.17 0.70 -0.75 4.36 4.47 3hmpA1 GLN 792 HB2 0.02 -0.04 -0.11 -0.04 2.15 1.99 3hmpA1 GLN 792 HB3 0.01 -0.09 -0.06 -0.04 2.02 1.83 3hmpA1 GLN 792 HG2 0.03 0.08 -0.30 -0.04 2.40 2.18 3hmpA1 GLN 792 HG3 0.01 -0.03 -0.13 -0.04 2.39 2.20 3hmpA1 GLN 792 HE21 -0.01 -0.13 0.00 -0.04 6.97 6.80 3hmpA1 GLN 792 HE22 0.00 0.73 0.17 -0.04 7.69 8.55 3hmpA1 ILE 793 H 0.00 0.56 0.08 -0.55 8.25 8.34 3hmpA1 ILE 793 HA 0.00 0.07 0.43 -0.75 4.18 3.93 3hmpA1 ILE 793 HB 0.01 0.08 0.14 -0.04 1.89 2.09 3hmpA1 ILE 793 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 3hmpA1 ILE 793 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 3hmpA1 ILE 793 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 3hmpA1 ILE 793 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.83 3hmpA1 GLN 794 H 0.01 0.20 0.10 -0.55 8.47 8.23 3hmpA1 GLN 794 HA 0.02 0.01 0.12 -0.75 4.36 3.75 3hmpA1 GLN 794 HB2 0.02 -0.05 -0.03 -0.04 2.15 2.06 3hmpA1 GLN 794 HB3 0.02 -0.01 -0.55 -0.04 2.02 1.45 3hmpA1 GLN 794 HG2 0.03 0.20 0.26 -0.04 2.40 2.84 3hmpA1 GLN 794 HG3 0.05 -0.08 0.06 -0.04 2.39 2.39 3hmpA1 GLN 794 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 3hmpA1 GLN 794 HE22 0.09 -0.03 0.01 -0.04 7.69 7.72