============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 14 1.000 -13.551 45.992 -45.793 -99.200 -91.000 PHE 33 1.000 -18.759 36.970 -14.865 -99.200 -91.000 TRP 45 1.040 -16.232 40.898 -20.522 -99.200 -91.000 TRP6 45 1.020 -18.093 40.548 -19.106 -99.200 -91.000 PHE 51 1.000 -7.346 32.372 -23.930 -99.200 -91.000 PHE 55 1.000 -7.607 30.064 -28.832 -99.200 -91.000 TYR 65 0.840 -21.222 26.637 -19.227 -99.200 -91.000 PHE 83 1.000 -16.550 36.358 -1.305 -99.200 -91.000 PHE 100 1.000 -17.986 20.843 -7.006 -99.200 -91.000 PHE 109 1.000 -14.894 20.803 -20.933 -99.200 -91.000 TYR 111 0.840 -9.879 21.450 -16.300 -99.200 -91.000 PHE 114 1.000 -5.637 33.807 -11.258 -99.200 -91.000 TYR 121 0.840 -11.007 34.981 4.929 -99.200 -91.000 PHE 124 1.000 -4.668 31.775 -1.190 -99.200 -91.000 PHE 127 1.000 -17.061 27.708 -6.606 -99.200 -91.000 HIS 129 0.900 -6.405 24.448 -5.335 -99.200 -91.000 HIS 137 0.900 -11.797 14.292 -8.529 -99.200 -91.000 PHE 159 1.000 -5.982 37.548 -15.024 -99.200 -91.000 TRP 162 1.040 -3.617 30.485 -14.779 -99.200 -91.000 TRP6 162 1.020 -5.629 31.304 -15.705 -99.200 -91.000 PHE 167 1.000 -3.044 34.184 -26.220 -99.200 -91.000 PHE 174 1.000 -7.610 24.544 -28.650 -99.200 -91.000 HIS 181 0.900 8.172 35.887 -34.842 -99.200 -91.000 TYR 188 0.840 -2.642 40.431 -20.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hr4E1 ARG 511 HA -0.00 -0.03 0.18 -0.75 4.34 3.74 3hr4E1 GLU 512 H -0.00 0.21 0.09 -0.55 8.60 8.34 3hr4E1 GLU 512 HA -0.00 0.11 0.83 -0.75 4.29 4.48 3hr4E1 GLU 512 HB2 -0.00 -0.00 0.01 -0.04 2.09 2.06 3hr4E1 GLU 512 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 3hr4E1 GLU 512 HG2 -0.00 0.07 -0.29 -0.04 2.34 2.07 3hr4E1 GLU 512 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.29 3hr4E1 ILE 513 H -0.00 0.15 0.12 -0.55 8.25 7.97 3hr4E1 ILE 513 HA -0.00 0.22 0.73 -0.75 4.18 4.37 3hr4E1 ILE 513 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 3hr4E1 ILE 513 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 3hr4E1 ILE 513 HG13 -0.00 0.04 -0.08 -0.04 1.21 1.13 3hr4E1 ILE 513 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3hr4E1 ILE 513 HD13 -0.00 -0.04 -0.21 -0.04 0.88 0.59 3hr4E1 PRO 514 HA -0.00 0.16 0.74 -0.51 4.44 4.83 3hr4E1 PRO 514 HB2 -0.00 -0.11 0.06 -0.04 2.28 2.19 3hr4E1 PRO 514 HB3 -0.00 0.13 0.09 -0.04 2.02 2.20 3hr4E1 PRO 514 HG2 -0.00 -0.14 0.14 -0.04 2.03 1.99 3hr4E1 PRO 514 HG3 -0.00 0.13 0.09 -0.04 2.03 2.21 3hr4E1 PRO 514 HD2 -0.00 0.09 0.30 -0.04 3.68 4.03 3hr4E1 PRO 514 HD3 -0.00 0.41 0.21 -0.04 3.65 4.23 3hr4E1 LEU 515 H 0.00 0.24 0.19 -0.55 8.37 8.25 3hr4E1 LEU 515 HA 0.00 0.06 0.40 -0.75 4.35 4.06 3hr4E1 LEU 515 HB2 0.00 0.06 0.16 -0.04 1.64 1.83 3hr4E1 LEU 515 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 3hr4E1 LEU 515 HG 0.00 0.05 0.03 -0.04 1.64 1.68 3hr4E1 LEU 515 HD13 0.00 0.00 -0.14 -0.04 0.93 0.76 3hr4E1 LEU 515 HD23 0.00 -0.02 0.09 -0.04 0.89 0.93 3hr4E1 LYS 516 H 0.00 0.10 -0.28 -0.55 8.42 7.69 3hr4E1 LYS 516 HA 0.00 0.16 0.59 -0.75 4.32 4.32 3hr4E1 LYS 516 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 3hr4E1 LYS 516 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 3hr4E1 LYS 516 HG2 -0.00 -0.09 -0.02 -0.04 1.46 1.31 3hr4E1 LYS 516 HG3 -0.00 0.06 -0.23 -0.04 1.46 1.25 3hr4E1 LYS 516 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 3hr4E1 LYS 516 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 3hr4E1 LYS 516 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 3hr4E1 LYS 516 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3hr4E1 VAL 517 H 0.00 0.41 -0.35 -0.55 8.24 7.76 3hr4E1 VAL 517 HA -0.00 0.18 0.73 -0.75 4.13 4.28 3hr4E1 VAL 517 HB -0.00 0.15 0.24 -0.04 2.12 2.47 3hr4E1 VAL 517 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3hr4E1 VAL 517 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.90 3hr4E1 LEU 518 H 0.00 0.48 0.11 -0.55 8.37 8.42 3hr4E1 LEU 518 HA 0.01 0.05 0.34 -0.75 4.35 4.00 3hr4E1 LEU 518 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 3hr4E1 LEU 518 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 3hr4E1 LEU 518 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 3hr4E1 LEU 518 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3hr4E1 LEU 518 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3hr4E1 VAL 519 H 0.01 0.37 -0.25 -0.55 8.24 7.82 3hr4E1 VAL 519 HA 0.02 0.00 0.35 -0.75 4.13 3.75 3hr4E1 VAL 519 HB 0.01 0.18 0.13 -0.04 2.12 2.39 3hr4E1 VAL 519 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 3hr4E1 VAL 519 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 3hr4E1 LYS 520 H 0.01 0.26 -0.39 -0.55 8.42 7.74 3hr4E1 LYS 520 HA 0.03 -0.01 0.37 -0.75 4.32 3.96 3hr4E1 LYS 520 HB2 -0.00 0.12 0.12 -0.04 1.87 2.06 3hr4E1 LYS 520 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 3hr4E1 LYS 520 HG2 0.01 -0.09 0.05 -0.04 1.46 1.39 3hr4E1 LYS 520 HG3 0.01 0.26 0.13 -0.04 1.46 1.82 3hr4E1 LYS 520 HD2 -0.00 -0.00 0.11 -0.04 1.69 1.76 3hr4E1 LYS 520 HD3 0.00 -0.06 0.06 -0.04 1.68 1.65 3hr4E1 LYS 520 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 3hr4E1 LYS 520 HE3 0.00 0.09 0.11 -0.04 2.99 3.15 3hr4E1 ALA 521 H 0.02 0.52 -0.39 -0.55 8.40 8.01 3hr4E1 ALA 521 HA 0.04 0.05 0.59 -0.75 4.34 4.26 3hr4E1 ALA 521 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 3hr4E1 VAL 522 H 0.04 0.52 0.12 -0.55 8.24 8.37 3hr4E1 VAL 522 HA 0.06 -0.02 0.36 -0.75 4.13 3.78 3hr4E1 VAL 522 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 3hr4E1 VAL 522 HG13 0.03 0.04 0.02 -0.04 0.97 1.01 3hr4E1 VAL 522 HG23 0.03 0.03 -0.14 -0.04 0.95 0.82 3hr4E1 LEU 523 H 0.06 0.37 -0.57 -0.55 8.37 7.69 3hr4E1 LEU 523 HA 0.04 0.02 0.43 -0.75 4.35 4.08 3hr4E1 LEU 523 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 3hr4E1 LEU 523 HB3 0.08 0.09 0.10 -0.04 1.64 1.88 3hr4E1 LEU 523 HG 0.03 -0.02 0.01 -0.04 1.64 1.61 3hr4E1 LEU 523 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3hr4E1 LEU 523 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3hr4E1 PHE 524 H 0.20 0.41 -0.08 -0.55 8.34 8.32 3hr4E1 PHE 524 HA 0.00 -0.03 0.37 -0.75 4.62 4.21 3hr4E1 PHE 524 HB2 0.00 0.03 0.23 -0.04 3.15 3.37 3hr4E1 PHE 524 HB3 0.00 0.24 0.29 -0.04 3.06 3.55 3hr4E1 PHE 524 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 3hr4E1 PHE 524 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 3hr4E1 PHE 524 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 3hr4E1 ALA 525 H 0.17 0.46 -0.09 -0.55 8.40 8.39 3hr4E1 ALA 525 HA -0.19 0.00 0.37 -0.75 4.34 3.77 3hr4E1 ALA 525 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 3hr4E1 CYS 526 H 0.00 0.59 -0.18 -0.55 8.50 8.36 3hr4E1 CYS 526 HA -0.02 -0.03 0.41 -0.75 4.58 4.19 3hr4E1 CYS 526 HB2 0.01 0.20 0.26 -0.04 2.97 3.40 3hr4E1 CYS 526 HB3 -0.00 -0.07 0.00 -0.04 2.97 2.85 3hr4E1 MET 527 H -0.04 0.72 -0.07 -0.55 8.47 8.53 3hr4E1 MET 527 HA -0.03 -0.04 0.38 -0.75 4.52 4.08 3hr4E1 MET 527 HB2 -0.12 0.19 0.20 -0.04 2.15 2.38 3hr4E1 MET 527 HB3 -0.04 -0.08 0.03 -0.04 2.03 1.91 3hr4E1 MET 527 HG2 0.01 -0.07 0.02 -0.04 2.63 2.55 3hr4E1 MET 527 HG3 0.03 0.23 -0.17 -0.04 2.56 2.61 3hr4E1 MET 527 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.06 3hr4E1 LEU 528 H -0.23 0.54 -0.14 -0.55 8.37 7.98 3hr4E1 LEU 528 HA -0.14 -0.02 0.45 -0.75 4.35 3.88 3hr4E1 LEU 528 HB2 -0.24 0.20 0.18 -0.04 1.64 1.74 3hr4E1 LEU 528 HB3 -0.18 -0.06 0.05 -0.04 1.64 1.41 3hr4E1 LEU 528 HG -0.70 0.24 0.08 -0.04 1.64 1.21 3hr4E1 LEU 528 HD13 -0.75 -0.03 -0.03 -0.04 0.93 0.08 3hr4E1 LEU 528 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.58 3hr4E1 MET 529 H -0.08 0.52 -0.04 -0.55 8.47 8.31 3hr4E1 MET 529 HA -0.05 0.02 0.41 -0.75 4.52 4.15 3hr4E1 MET 529 HB2 -0.03 0.06 0.16 -0.04 2.15 2.29 3hr4E1 MET 529 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.91 3hr4E1 MET 529 HG2 -0.04 0.02 -0.00 -0.04 2.63 2.56 3hr4E1 MET 529 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.45 3hr4E1 MET 529 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.05 3hr4E1 ARG 530 H -0.04 0.60 -0.21 -0.55 8.46 8.26 3hr4E1 ARG 530 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 3hr4E1 ARG 530 HB2 -0.02 0.15 0.17 -0.04 1.90 2.16 3hr4E1 ARG 530 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 3hr4E1 ARG 530 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.62 3hr4E1 ARG 530 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 3hr4E1 ARG 530 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3hr4E1 ARG 530 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3hr4E1 LYS 531 H -0.04 0.35 -0.23 -0.55 8.42 7.95 3hr4E1 LYS 531 HA -0.02 0.02 0.43 -0.75 4.32 4.00 3hr4E1 LYS 531 HB2 -0.05 0.12 0.23 -0.04 1.87 2.13 3hr4E1 LYS 531 HB3 -0.04 -0.00 0.04 -0.04 1.79 1.75 3hr4E1 LYS 531 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 3hr4E1 LYS 531 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 3hr4E1 LYS 531 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3hr4E1 LYS 531 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 3hr4E1 LYS 531 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3hr4E1 LYS 531 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3hr4E1 THR 532 H -0.04 0.52 0.10 -0.55 8.28 8.31 3hr4E1 THR 532 HA -0.04 0.00 0.26 -0.75 4.39 3.86 3hr4E1 THR 532 HB -0.04 -0.01 0.06 -0.04 4.32 4.29 3hr4E1 THR 532 HG23 -0.05 0.10 0.07 -0.04 1.22 1.30 3hr4E1 MET 533 H -0.02 0.38 -0.78 -0.55 8.47 7.50 3hr4E1 MET 533 HA -0.02 0.06 0.36 -0.75 4.52 4.16 3hr4E1 MET 533 HB2 -0.01 0.38 0.16 -0.04 2.15 2.64 3hr4E1 MET 533 HB3 -0.00 0.02 0.09 -0.04 2.03 2.10 3hr4E1 MET 533 HG2 0.02 -0.08 -0.01 -0.04 2.63 2.51 3hr4E1 MET 533 HG3 0.01 -0.07 -0.07 -0.04 2.56 2.39 3hr4E1 MET 533 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 3hr4E1 ALA 534 H -0.01 0.48 0.01 -0.55 8.40 8.33 3hr4E1 ALA 534 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 3hr4E1 ALA 534 HB3 -0.00 -0.00 0.18 -0.04 1.41 1.54 3hr4E1 SER 535 H -0.03 0.27 -1.59 -0.55 8.46 6.57 3hr4E1 SER 535 HA -0.02 0.05 0.76 -0.75 4.49 4.52 3hr4E1 SER 535 HB2 -0.05 0.33 0.12 -0.04 3.95 4.32 3hr4E1 SER 535 HB3 -0.04 -0.12 0.18 -0.04 3.93 3.91 3hr4E1 ARG 536 H -0.03 0.50 -0.02 -0.55 8.46 8.36 3hr4E1 ARG 536 HA -0.13 0.15 0.88 -0.75 4.34 4.49 3hr4E1 ARG 536 HB2 -0.05 0.10 0.02 -0.04 1.90 1.94 3hr4E1 ARG 536 HB3 -0.15 -0.20 0.23 -0.04 1.80 1.64 3hr4E1 ARG 536 HG2 -0.22 0.14 0.05 -0.04 1.67 1.60 3hr4E1 ARG 536 HG3 -0.10 0.03 -0.31 -0.04 1.67 1.25 3hr4E1 ARG 536 HD2 -0.05 -0.08 -0.19 -0.04 3.22 2.86 3hr4E1 ARG 536 HD3 -0.07 -0.03 -0.42 -0.04 3.22 2.66 3hr4E1 VAL 537 H -0.09 0.19 0.21 -0.55 8.24 8.00 3hr4E1 VAL 537 HA 0.05 0.18 0.80 -0.75 4.13 4.40 3hr4E1 VAL 537 HB 0.31 -0.05 0.05 -0.04 2.12 2.39 3hr4E1 VAL 537 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 3hr4E1 VAL 537 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.88 3hr4E1 ARG 538 H 0.05 0.19 0.13 -0.55 8.46 8.27 3hr4E1 ARG 538 HA 0.05 0.24 0.63 -0.75 4.34 4.50 3hr4E1 ARG 538 HB2 0.02 -0.06 0.19 -0.04 1.90 2.01 3hr4E1 ARG 538 HB3 0.02 0.01 0.00 -0.04 1.80 1.79 3hr4E1 ARG 538 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 3hr4E1 ARG 538 HG3 0.03 0.04 0.07 -0.04 1.67 1.76 3hr4E1 ARG 538 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 3hr4E1 ARG 538 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.18 3hr4E1 VAL 539 H 0.05 0.24 -0.08 -0.55 8.24 7.90 3hr4E1 VAL 539 HA -0.08 0.16 0.85 -0.75 4.13 4.30 3hr4E1 VAL 539 HB 0.03 -0.06 0.02 -0.04 2.12 2.07 3hr4E1 VAL 539 HG13 -0.20 0.01 -0.27 -0.04 0.97 0.47 3hr4E1 VAL 539 HG23 -0.29 0.03 -0.16 -0.04 0.95 0.48 3hr4E1 THR 540 H -0.11 0.21 0.25 -0.55 8.28 8.08 3hr4E1 THR 540 HA -0.09 0.12 0.67 -0.75 4.39 4.33 3hr4E1 THR 540 HB -0.19 -0.05 0.15 -0.04 4.32 4.19 3hr4E1 THR 540 HG23 -0.20 -0.01 -0.10 -0.04 1.22 0.87 3hr4E1 ILE 541 H -0.15 0.68 0.32 -0.55 8.25 8.55 3hr4E1 ILE 541 HA -0.17 0.33 1.14 -0.75 4.18 4.73 3hr4E1 ILE 541 HB -0.22 -0.13 0.05 -0.04 1.89 1.55 3hr4E1 ILE 541 HG12 -0.25 0.06 -0.21 -0.04 1.49 1.04 3hr4E1 ILE 541 HG13 -0.19 0.07 -0.48 -0.04 1.21 0.56 3hr4E1 ILE 541 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.60 3hr4E1 ILE 541 HD13 -0.27 -0.01 -0.20 -0.04 0.88 0.36 3hr4E1 LEU 542 H -0.15 0.64 0.37 -0.55 8.37 8.68 3hr4E1 LEU 542 HA -0.14 0.56 1.05 -0.75 4.35 5.06 3hr4E1 LEU 542 HB2 -0.20 0.04 0.10 -0.04 1.64 1.54 3hr4E1 LEU 542 HB3 -0.18 -0.13 -0.08 -0.04 1.64 1.22 3hr4E1 LEU 542 HG -0.56 0.02 -0.16 -0.04 1.64 0.90 3hr4E1 LEU 542 HD13 -0.51 -0.01 -0.09 -0.04 0.93 0.28 3hr4E1 LEU 542 HD23 -0.26 0.01 -0.23 -0.04 0.89 0.38 3hr4E1 PHE 543 H -0.35 0.32 0.37 -0.55 8.34 8.13 3hr4E1 PHE 543 HA -0.04 0.34 1.05 -0.75 4.62 5.21 3hr4E1 PHE 543 HB2 -0.03 -0.02 -0.14 -0.04 3.15 2.93 3hr4E1 PHE 543 HB3 -0.11 0.07 -0.21 -0.04 3.06 2.77 3hr4E1 PHE 543 HD2 -0.12 0.04 -0.32 -0.04 7.28 6.84 3hr4E1 PHE 543 HE2 -0.07 0.02 -0.25 -0.04 7.38 7.04 3hr4E1 PHE 543 HZ 0.18 0.05 -0.04 -0.04 7.32 7.47 3hr4E1 ALA 544 H 0.11 0.41 0.36 -0.55 8.40 8.73 3hr4E1 ALA 544 HA -0.05 0.18 0.83 -0.75 4.34 4.54 3hr4E1 ALA 544 HB3 0.15 -0.01 0.06 -0.04 1.41 1.58 3hr4E1 THR 545 H 0.05 0.25 0.16 -0.55 8.28 8.18 3hr4E1 THR 545 HA 0.15 0.04 0.57 -0.75 4.39 4.39 3hr4E1 THR 545 HB 0.26 0.21 -0.47 -0.04 4.32 4.28 3hr4E1 THR 545 HG23 0.20 0.06 -0.24 -0.04 1.22 1.21 3hr4E1 GLU 546 H 0.11 -0.12 0.25 -0.55 8.60 8.30 3hr4E1 GLU 546 HA -0.09 0.25 0.94 -0.75 4.29 4.64 3hr4E1 GLU 546 HB2 -0.18 -0.02 0.10 -0.04 2.09 1.95 3hr4E1 GLU 546 HB3 -0.31 0.14 0.08 -0.04 1.99 1.86 3hr4E1 GLU 546 HG2 -0.44 -0.18 -0.29 -0.04 2.34 1.39 3hr4E1 GLU 546 HG3 -1.93 0.12 -0.05 -0.04 2.34 0.44 3hr4E1 THR 547 H 0.15 -0.15 0.20 -0.55 8.28 7.93 3hr4E1 THR 547 HA 0.06 0.40 0.96 -0.75 4.39 5.06 3hr4E1 THR 547 HB 0.13 -0.12 0.14 -0.04 4.32 4.43 3hr4E1 THR 547 HG23 0.07 0.05 0.15 -0.04 1.22 1.44 3hr4E1 GLY 548 H 0.09 0.05 -0.24 -0.55 8.43 7.78 3hr4E1 GLY 548 HA2 0.08 0.03 0.26 -0.51 4.01 3.87 3hr4E1 GLY 548 HA3 0.04 0.26 0.24 -0.51 4.01 4.04 3hr4E1 LYS 549 H 0.06 0.13 -0.57 -0.55 8.42 7.49 3hr4E1 LYS 549 HA -0.01 0.18 0.43 -0.75 4.32 4.17 3hr4E1 LYS 549 HB2 0.05 -0.13 0.06 -0.04 1.87 1.80 3hr4E1 LYS 549 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 3hr4E1 LYS 549 HG2 0.02 0.08 0.04 -0.04 1.46 1.55 3hr4E1 LYS 549 HG3 0.04 0.17 0.07 -0.04 1.46 1.70 3hr4E1 LYS 549 HD2 0.05 -0.10 0.02 -0.04 1.69 1.61 3hr4E1 LYS 549 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3hr4E1 LYS 549 HE2 0.04 0.07 0.04 -0.04 2.99 3.09 3hr4E1 LYS 549 HE3 0.06 0.03 0.07 -0.04 2.99 3.11 3hr4E1 SER 550 H 0.08 -0.01 -0.12 -0.55 8.46 7.86 3hr4E1 SER 550 HA 0.01 0.12 0.27 -0.75 4.49 4.13 3hr4E1 SER 550 HB2 0.15 -0.09 0.12 -0.04 3.95 4.08 3hr4E1 SER 550 HB3 0.13 0.29 -0.13 -0.04 3.93 4.19 3hr4E1 GLU 551 H 0.06 -0.07 -0.55 -0.55 8.60 7.50 3hr4E1 GLU 551 HA -0.39 0.14 0.44 -0.75 4.29 3.72 3hr4E1 GLU 551 HB2 0.06 -0.06 -0.08 -0.04 2.09 1.97 3hr4E1 GLU 551 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 3hr4E1 GLU 551 HG2 0.02 0.07 -0.27 -0.04 2.34 2.12 3hr4E1 GLU 551 HG3 -0.63 0.01 -0.03 -0.04 2.34 1.64 3hr4E1 ALA 552 H -0.03 0.48 -0.09 -0.55 8.40 8.22 3hr4E1 ALA 552 HA 0.03 0.08 0.44 -0.75 4.34 4.14 3hr4E1 ALA 552 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 3hr4E1 LEU 553 H -0.15 0.52 -0.16 -0.55 8.37 8.03 3hr4E1 LEU 553 HA -0.42 0.07 0.40 -0.75 4.35 3.64 3hr4E1 LEU 553 HB2 -0.34 0.06 0.01 -0.04 1.64 1.33 3hr4E1 LEU 553 HB3 -1.43 0.01 -0.05 -0.04 1.64 0.13 3hr4E1 LEU 553 HG -0.26 0.18 0.02 -0.04 1.64 1.54 3hr4E1 LEU 553 HD13 -0.20 -0.04 -0.17 -0.04 0.93 0.47 3hr4E1 LEU 553 HD23 -0.72 -0.01 -0.08 -0.04 0.89 0.04 3hr4E1 ALA 554 H -0.12 0.31 -0.40 -0.55 8.40 7.64 3hr4E1 ALA 554 HA -0.03 0.06 0.35 -0.75 4.34 3.97 3hr4E1 ALA 554 HB3 -0.22 0.06 0.02 -0.04 1.41 1.22 3hr4E1 TRP 555 H 0.05 0.50 -0.11 -0.55 7.97 7.86 3hr4E1 TRP 555 HA -0.05 0.04 0.41 -0.75 4.62 4.26 3hr4E1 TRP 555 HB2 -0.14 0.09 0.12 -0.04 3.23 3.26 3hr4E1 TRP 555 HB3 -0.06 0.02 -0.03 -0.04 3.23 3.12 3hr4E1 TRP 555 HD1 -0.02 0.01 0.03 -0.04 7.22 7.20 3hr4E1 TRP 555 HE1 -0.01 0.04 0.01 -0.04 10.20 10.20 3hr4E1 TRP 555 HE3 -0.35 0.09 -0.03 -0.04 7.59 7.26 3hr4E1 TRP 555 HZ2 0.02 0.05 0.02 -0.04 7.44 7.49 3hr4E1 TRP 555 HZ3 -0.38 -0.10 -0.06 -0.04 7.13 6.55 3hr4E1 TRP 555 HH2 0.07 -0.03 -0.02 -0.04 7.19 7.17 3hr4E1 ASP 556 H 0.09 0.24 -0.70 -0.55 8.40 7.49 3hr4E1 ASP 556 HA 0.17 0.05 0.49 -0.75 4.63 4.59 3hr4E1 ASP 556 HB2 0.07 0.12 0.15 -0.04 2.71 3.00 3hr4E1 ASP 556 HB3 0.35 -0.06 -0.04 -0.04 2.70 2.91 3hr4E1 LEU 557 H 0.13 0.40 -0.17 -0.55 8.37 8.19 3hr4E1 LEU 557 HA 0.10 0.01 0.41 -0.75 4.35 4.12 3hr4E1 LEU 557 HB2 0.27 0.03 0.08 -0.04 1.64 1.98 3hr4E1 LEU 557 HB3 -0.03 0.12 0.14 -0.04 1.64 1.83 3hr4E1 LEU 557 HG -0.42 0.02 -0.20 -0.04 1.64 1.01 3hr4E1 LEU 557 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3hr4E1 LEU 557 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 3hr4E1 GLY 558 H -0.04 0.67 -0.04 -0.55 8.43 8.47 3hr4E1 GLY 558 HA2 -0.02 0.04 0.25 -0.51 4.01 3.76 3hr4E1 GLY 558 HA3 -0.03 0.01 0.19 -0.51 4.01 3.67 3hr4E1 ALA 559 H 0.11 0.32 -0.52 -0.55 8.40 7.77 3hr4E1 ALA 559 HA 0.09 0.05 0.39 -0.75 4.34 4.12 3hr4E1 ALA 559 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 3hr4E1 LEU 560 H 0.03 0.56 -0.05 -0.55 8.37 8.36 3hr4E1 LEU 560 HA -0.23 -0.04 0.37 -0.75 4.35 3.70 3hr4E1 LEU 560 HB2 -0.33 0.06 0.17 -0.04 1.64 1.50 3hr4E1 LEU 560 HB3 -0.18 0.11 0.08 -0.04 1.64 1.61 3hr4E1 LEU 560 HG -1.15 -0.11 0.01 -0.04 1.64 0.35 3hr4E1 LEU 560 HD13 -0.58 -0.01 -0.16 -0.04 0.93 0.14 3hr4E1 LEU 560 HD23 -1.10 0.01 -0.07 -0.04 0.89 -0.32 3hr4E1 PHE 561 H 0.17 0.64 -0.34 -0.55 8.34 8.26 3hr4E1 PHE 561 HA 0.03 0.04 0.43 -0.75 4.62 4.37 3hr4E1 PHE 561 HB2 -0.04 0.10 -0.00 -0.04 3.15 3.17 3hr4E1 PHE 561 HB3 0.05 -0.04 -0.03 -0.04 3.06 3.01 3hr4E1 PHE 561 HD2 -0.20 -0.01 -0.10 -0.04 7.28 6.92 3hr4E1 PHE 561 HE2 -0.32 0.01 -0.12 -0.04 7.38 6.91 3hr4E1 PHE 561 HZ -0.22 0.09 -0.16 -0.04 7.32 6.98 3hr4E1 SER 562 H 0.06 0.64 -0.40 -0.55 8.46 8.22 3hr4E1 SER 562 HA 0.10 0.12 0.58 -0.75 4.49 4.54 3hr4E1 SER 562 HB2 0.04 0.27 0.24 -0.04 3.95 4.46 3hr4E1 SER 562 HB3 0.04 -0.10 0.08 -0.04 3.93 3.91 3hr4E1 CYS 563 H -0.05 0.37 -0.37 -0.55 8.50 7.90 3hr4E1 CYS 563 HA 0.00 0.05 0.45 -0.75 4.58 4.33 3hr4E1 CYS 563 HB2 -0.20 0.13 0.12 -0.04 2.97 2.98 3hr4E1 CYS 563 HB3 0.02 -0.02 0.17 -0.04 2.97 3.10 3hr4E1 ALA 564 H 0.08 0.16 -0.69 -0.55 8.40 7.40 3hr4E1 ALA 564 HA -0.14 0.06 0.33 -0.75 4.34 3.84 3hr4E1 ALA 564 HB3 -0.14 0.03 -0.07 -0.04 1.41 1.19 3hr4E1 PHE 565 H 0.21 0.56 0.25 -0.55 8.34 8.81 3hr4E1 PHE 565 HA -0.06 0.16 1.10 -0.75 4.62 5.06 3hr4E1 PHE 565 HB2 0.09 -0.01 0.07 -0.04 3.15 3.26 3hr4E1 PHE 565 HB3 -0.04 0.12 0.25 -0.04 3.06 3.35 3hr4E1 PHE 565 HD2 -0.30 -0.01 -0.01 -0.04 7.28 6.92 3hr4E1 PHE 565 HE2 -0.85 -0.00 -0.13 -0.04 7.38 6.36 3hr4E1 PHE 565 HZ -0.31 0.17 -0.34 -0.04 7.32 6.79 3hr4E1 ASN 566 H 0.19 0.73 0.19 -0.55 8.53 9.09 3hr4E1 ASN 566 HA 0.07 0.23 0.90 -0.75 4.76 5.20 3hr4E1 ASN 566 HB2 0.03 0.11 -0.14 -0.04 2.88 2.85 3hr4E1 ASN 566 HB3 0.05 -0.09 -0.11 -0.04 2.79 2.60 3hr4E1 ASN 566 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.89 3hr4E1 ASN 566 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 3hr4E1 PRO 567 HA 0.02 0.39 0.55 -0.51 4.44 4.88 3hr4E1 PRO 567 HB2 -0.01 -0.14 -0.08 -0.04 2.28 2.01 3hr4E1 PRO 567 HB3 0.09 0.01 -0.01 -0.04 2.02 2.08 3hr4E1 PRO 567 HG2 0.08 -0.06 -0.00 -0.04 2.03 2.00 3hr4E1 PRO 567 HG3 0.12 0.23 -0.08 -0.04 2.03 2.26 3hr4E1 PRO 567 HD2 0.09 0.17 0.13 -0.04 3.68 4.03 3hr4E1 PRO 567 HD3 0.18 0.21 -0.41 -0.04 3.65 3.59 3hr4E1 LYS 568 H -0.06 0.42 0.15 -0.55 8.42 8.38 3hr4E1 LYS 568 HA 0.00 0.13 0.70 -0.75 4.32 4.40 3hr4E1 LYS 568 HB2 0.01 0.15 -0.15 -0.04 1.87 1.84 3hr4E1 LYS 568 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.75 3hr4E1 LYS 568 HG2 0.01 -0.10 -0.17 -0.04 1.46 1.15 3hr4E1 LYS 568 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 3hr4E1 LYS 568 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.59 3hr4E1 LYS 568 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 3hr4E1 LYS 568 HE2 0.02 0.05 -0.07 -0.04 2.99 2.94 3hr4E1 LYS 568 HE3 0.05 -0.08 -0.05 -0.04 2.99 2.86 3hr4E1 VAL 569 H -0.17 0.19 0.01 -0.55 8.24 7.72 3hr4E1 VAL 569 HA -0.29 0.19 0.78 -0.75 4.13 4.07 3hr4E1 VAL 569 HB -1.23 -0.00 0.13 -0.04 2.12 0.99 3hr4E1 VAL 569 HG13 -1.44 -0.02 -0.22 -0.04 0.97 -0.74 3hr4E1 VAL 569 HG23 -0.57 -0.00 -0.12 -0.04 0.95 0.22 3hr4E1 VAL 570 H -0.11 0.80 0.44 -0.55 8.24 8.82 3hr4E1 VAL 570 HA 0.05 0.15 0.99 -0.75 4.13 4.56 3hr4E1 VAL 570 HB -0.05 0.00 0.01 -0.04 2.12 2.04 3hr4E1 VAL 570 HG13 0.03 0.04 -0.12 -0.04 0.97 0.87 3hr4E1 VAL 570 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 3hr4E1 CYS 571 H -0.05 0.15 0.16 -0.55 8.50 8.21 3hr4E1 CYS 571 HA -1.66 0.15 0.73 -0.75 4.58 3.05 3hr4E1 CYS 571 HB2 -0.31 0.05 0.13 -0.04 2.97 2.79 3hr4E1 CYS 571 HB3 -0.18 0.00 0.07 -0.04 2.97 2.83 3hr4E1 MET 572 H -0.44 0.49 0.27 -0.55 8.47 8.24 3hr4E1 MET 572 HA -0.09 0.11 0.43 -0.75 4.52 4.21 3hr4E1 MET 572 HB2 -0.09 0.11 0.25 -0.04 2.15 2.37 3hr4E1 MET 572 HB3 -0.00 -0.01 0.02 -0.04 2.03 1.99 3hr4E1 MET 572 HG2 -0.06 0.07 -0.03 -0.04 2.63 2.57 3hr4E1 MET 572 HG3 -0.10 -0.07 -0.21 -0.04 2.56 2.14 3hr4E1 MET 572 HE3 0.04 -0.02 -0.13 -0.04 2.10 1.95 3hr4E1 ASP 573 H -0.12 0.18 -0.01 -0.55 8.40 7.90 3hr4E1 ASP 573 HA -0.02 0.04 0.17 -0.75 4.63 4.07 3hr4E1 ASP 573 HB2 -0.03 0.04 0.11 -0.04 2.71 2.80 3hr4E1 ASP 573 HB3 -0.05 -0.11 0.06 -0.04 2.70 2.56 3hr4E1 LYS 574 H -0.03 0.17 -1.19 -0.55 8.42 6.82 3hr4E1 LYS 574 HA 0.00 0.18 0.87 -0.75 4.32 4.63 3hr4E1 LYS 574 HB2 -0.00 0.08 0.03 -0.04 1.87 1.93 3hr4E1 LYS 574 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 3hr4E1 LYS 574 HG2 -0.01 -0.14 -0.32 -0.04 1.46 0.95 3hr4E1 LYS 574 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 3hr4E1 LYS 574 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 3hr4E1 LYS 574 HD3 0.01 0.12 0.06 -0.04 1.68 1.83 3hr4E1 LYS 574 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3hr4E1 LYS 574 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 3hr4E1 TYR 575 H 0.10 0.22 0.12 -0.55 8.29 8.18 3hr4E1 TYR 575 HA -0.04 0.00 0.41 -0.75 4.56 4.18 3hr4E1 TYR 575 HB2 -0.07 0.01 0.05 -0.04 3.06 3.00 3hr4E1 TYR 575 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 3hr4E1 TYR 575 HD2 -0.05 -0.02 -0.14 -0.04 7.15 6.90 3hr4E1 TYR 575 HE2 -0.06 0.03 -0.12 -0.04 6.85 6.66 3hr4E1 ARG 576 H -0.40 0.14 0.17 -0.55 8.46 7.82 3hr4E1 ARG 576 HA -0.14 0.18 0.79 -0.75 4.34 4.42 3hr4E1 ARG 576 HB2 -0.20 -0.07 0.18 -0.04 1.90 1.76 3hr4E1 ARG 576 HB3 -0.12 -0.01 0.07 -0.04 1.80 1.70 3hr4E1 ARG 576 HG2 -0.10 0.05 0.10 -0.04 1.67 1.68 3hr4E1 ARG 576 HG3 -0.07 -0.00 0.04 -0.04 1.67 1.59 3hr4E1 ARG 576 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.02 3hr4E1 ARG 576 HD3 -0.05 0.08 -0.46 -0.04 3.22 2.75 3hr4E1 LEU 577 H -0.10 0.25 0.12 -0.55 8.37 8.09 3hr4E1 LEU 577 HA -0.08 0.05 0.26 -0.75 4.35 3.83 3hr4E1 LEU 577 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 3hr4E1 LEU 577 HB3 -0.02 0.08 -0.08 -0.04 1.64 1.58 3hr4E1 LEU 577 HG 0.00 0.03 -0.04 -0.04 1.64 1.60 3hr4E1 LEU 577 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 3hr4E1 LEU 577 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3hr4E1 SER 578 H -0.12 0.01 -0.49 -0.55 8.46 7.32 3hr4E1 SER 578 HA -0.04 0.06 0.35 -0.75 4.49 4.10 3hr4E1 SER 578 HB2 -0.05 0.07 -0.02 -0.04 3.95 3.91 3hr4E1 SER 578 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 3hr4E1 CYS 579 H -0.26 0.45 -0.07 -0.55 8.50 8.06 3hr4E1 CYS 579 HA -0.06 0.09 0.24 -0.75 4.58 4.09 3hr4E1 CYS 579 HB2 -0.59 0.02 -0.00 -0.04 2.97 2.35 3hr4E1 CYS 579 HB3 -0.03 -0.02 -0.03 -0.04 2.97 2.85 3hr4E1 LEU 580 H -0.06 0.40 -0.40 -0.55 8.37 7.76 3hr4E1 LEU 580 HA 0.15 -0.07 0.32 -0.75 4.35 3.99 3hr4E1 LEU 580 HB2 0.09 0.18 0.11 -0.04 1.64 1.99 3hr4E1 LEU 580 HB3 0.28 0.03 -0.01 -0.04 1.64 1.90 3hr4E1 LEU 580 HG 0.21 -0.10 0.03 -0.04 1.64 1.74 3hr4E1 LEU 580 HD13 0.09 0.00 0.02 -0.04 0.93 0.99 3hr4E1 LEU 580 HD23 0.29 -0.01 -0.02 -0.04 0.89 1.10 3hr4E1 GLU 581 H 0.05 0.49 -0.43 -0.55 8.60 8.16 3hr4E1 GLU 581 HA 0.12 0.04 0.63 -0.75 4.29 4.32 3hr4E1 GLU 581 HB2 0.04 -0.00 0.16 -0.04 2.09 2.25 3hr4E1 GLU 581 HB3 0.03 0.02 0.28 -0.04 1.99 2.27 3hr4E1 GLU 581 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 3hr4E1 GLU 581 HG3 0.04 0.04 0.07 -0.04 2.34 2.45 3hr4E1 GLU 582 H 0.13 0.40 -0.12 -0.55 8.60 8.45 3hr4E1 GLU 582 HA 0.06 -0.02 0.43 -0.75 4.29 4.00 3hr4E1 GLU 582 HB2 0.03 -0.08 0.15 -0.04 2.09 2.14 3hr4E1 GLU 582 HB3 0.02 0.08 -0.33 -0.04 1.99 1.72 3hr4E1 GLU 582 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.23 3hr4E1 GLU 582 HG3 0.02 -0.06 -0.27 -0.04 2.34 1.99 3hr4E1 GLU 583 H 0.02 0.32 0.08 -0.55 8.60 8.47 3hr4E1 GLU 583 HA -0.06 -0.02 0.35 -0.75 4.29 3.81 3hr4E1 GLU 583 HB2 -0.32 0.11 0.16 -0.04 2.09 2.00 3hr4E1 GLU 583 HB3 -0.97 0.03 -0.07 -0.04 1.99 0.94 3hr4E1 GLU 583 HG2 -0.50 -0.02 -0.04 -0.04 2.34 1.74 3hr4E1 GLU 583 HG3 -0.36 -0.09 -0.06 -0.04 2.34 1.79 3hr4E1 ARG 584 H -0.04 -0.07 0.27 -0.55 8.46 8.07 3hr4E1 ARG 584 HA 0.20 0.19 0.91 -0.75 4.34 4.89 3hr4E1 ARG 584 HB2 0.11 0.00 0.02 -0.04 1.90 1.99 3hr4E1 ARG 584 HB3 0.28 0.00 0.13 -0.04 1.80 2.17 3hr4E1 ARG 584 HG2 0.11 0.32 -0.28 -0.04 1.67 1.77 3hr4E1 ARG 584 HG3 0.08 -0.04 -0.03 -0.04 1.67 1.64 3hr4E1 ARG 584 HD2 0.16 -0.01 0.05 -0.04 3.22 3.38 3hr4E1 ARG 584 HD3 0.10 0.01 0.02 -0.04 3.22 3.31 3hr4E1 LEU 585 H -0.07 -0.10 0.13 -0.55 8.37 7.78 3hr4E1 LEU 585 HA 0.14 0.19 0.41 -0.75 4.35 4.33 3hr4E1 LEU 585 HB2 0.10 0.18 -0.11 -0.04 1.64 1.76 3hr4E1 LEU 585 HB3 -0.12 -0.08 -0.01 -0.04 1.64 1.39 3hr4E1 LEU 585 HG -0.06 -0.05 -0.40 -0.04 1.64 1.08 3hr4E1 LEU 585 HD13 0.13 0.02 -0.18 -0.04 0.93 0.86 3hr4E1 LEU 585 HD23 -0.14 0.01 -0.11 -0.04 0.89 0.61 3hr4E1 LEU 586 H 0.04 0.65 0.24 -0.55 8.37 8.75 3hr4E1 LEU 586 HA -0.19 0.24 1.03 -0.75 4.35 4.68 3hr4E1 LEU 586 HB2 -0.60 0.04 0.07 -0.04 1.64 1.11 3hr4E1 LEU 586 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.60 3hr4E1 LEU 586 HG -0.43 -0.01 -0.04 -0.04 1.64 1.12 3hr4E1 LEU 586 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.51 3hr4E1 LEU 586 HD23 -0.35 -0.01 0.04 -0.04 0.89 0.53 3hr4E1 LEU 587 H -0.13 0.60 0.35 -0.55 8.37 8.64 3hr4E1 LEU 587 HA 0.09 0.25 1.00 -0.75 4.35 4.93 3hr4E1 LEU 587 HB2 -0.18 0.00 0.05 -0.04 1.64 1.48 3hr4E1 LEU 587 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 3hr4E1 LEU 587 HG -0.17 0.01 -0.43 -0.04 1.64 1.01 3hr4E1 LEU 587 HD13 -0.76 0.01 -0.18 -0.04 0.93 -0.04 3hr4E1 LEU 587 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 3hr4E1 VAL 588 H 0.11 0.41 0.28 -0.55 8.24 8.48 3hr4E1 VAL 588 HA -0.03 0.32 1.14 -0.75 4.13 4.81 3hr4E1 VAL 588 HB -0.08 -0.10 -0.09 -0.04 2.12 1.81 3hr4E1 VAL 588 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.67 3hr4E1 VAL 588 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.89 3hr4E1 VAL 589 H 0.02 0.62 0.33 -0.55 8.24 8.67 3hr4E1 VAL 589 HA 0.04 0.46 0.98 -0.75 4.13 4.85 3hr4E1 VAL 589 HB 0.06 0.02 0.18 -0.04 2.12 2.34 3hr4E1 VAL 589 HG13 0.07 -0.06 -0.06 -0.04 0.97 0.88 3hr4E1 VAL 589 HG23 0.10 0.02 -0.28 -0.04 0.95 0.75 3hr4E1 THR 590 H -0.02 0.49 0.39 -0.55 8.28 8.60 3hr4E1 THR 590 HA 0.11 0.21 0.93 -0.75 4.39 4.90 3hr4E1 THR 590 HB 0.04 0.04 -0.16 -0.04 4.32 4.20 3hr4E1 THR 590 HG23 -0.15 0.02 -0.24 -0.04 1.22 0.81 3hr4E1 SER 591 H 0.19 0.18 0.19 -0.55 8.46 8.47 3hr4E1 SER 591 HA 0.02 0.34 1.09 -0.75 4.49 5.18 3hr4E1 SER 591 HB2 0.07 0.12 0.06 -0.04 3.95 4.16 3hr4E1 SER 591 HB3 0.12 -0.08 0.05 -0.04 3.93 3.98 3hr4E1 THR 592 H -0.08 0.38 0.36 -0.55 8.28 8.39 3hr4E1 THR 592 HA 0.17 0.39 0.99 -0.75 4.39 5.18 3hr4E1 THR 592 HB -0.06 -0.00 0.18 -0.04 4.32 4.40 3hr4E1 THR 592 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 3hr4E1 PHE 593 H 0.14 0.89 0.26 -0.55 8.34 9.08 3hr4E1 PHE 593 HA -0.18 0.16 0.84 -0.75 4.62 4.69 3hr4E1 PHE 593 HB2 -0.08 0.10 -0.17 -0.04 3.15 2.96 3hr4E1 PHE 593 HB3 -0.08 0.02 -0.02 -0.04 3.06 2.94 3hr4E1 PHE 593 HD2 -0.05 0.04 -0.32 -0.04 7.28 6.92 3hr4E1 PHE 593 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.20 3hr4E1 PHE 593 HZ 0.00 -0.12 -0.01 -0.04 7.32 7.15 3hr4E1 GLY 594 H -0.05 0.16 0.10 -0.55 8.43 8.09 3hr4E1 GLY 594 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 3hr4E1 GLY 594 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 3hr4E1 ASN 595 H 0.00 0.23 0.18 -0.55 8.53 8.40 3hr4E1 ASN 595 HA 0.02 0.15 0.91 -0.75 4.76 5.09 3hr4E1 ASN 595 HB2 -0.00 0.04 0.20 -0.04 2.88 3.07 3hr4E1 ASN 595 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 3hr4E1 ASN 595 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 3hr4E1 ASN 595 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 3hr4E1 GLY 596 H 0.01 0.15 -0.10 -0.55 8.43 7.94 3hr4E1 GLY 596 HA2 0.05 -0.19 0.27 -0.51 4.01 3.64 3hr4E1 GLY 596 HA3 0.04 0.12 0.31 -0.51 4.01 3.97 3hr4E1 ASP 597 H 0.00 0.34 -0.16 -0.55 8.40 8.03 3hr4E1 ASP 597 HA -0.12 0.20 0.83 -0.75 4.63 4.79 3hr4E1 ASP 597 HB2 -0.03 -0.05 -0.02 -0.04 2.71 2.57 3hr4E1 ASP 597 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 3hr4E1 CYS 598 H -0.43 0.18 0.16 -0.55 8.50 7.86 3hr4E1 CYS 598 HA -0.73 0.08 0.51 -0.75 4.58 3.69 3hr4E1 CYS 598 HB2 -0.77 -0.09 -0.01 -0.04 2.97 2.06 3hr4E1 CYS 598 HB3 -2.36 0.05 0.07 -0.04 2.97 0.68 3hr4E1 PRO 599 HA -0.26 0.11 0.25 -0.51 4.44 4.03 3hr4E1 PRO 599 HB2 -0.03 -0.10 -0.12 -0.04 2.28 1.99 3hr4E1 PRO 599 HB3 -0.13 -0.07 -0.21 -0.04 2.02 1.58 3hr4E1 PRO 599 HG2 0.16 -0.11 -0.30 -0.04 2.03 1.74 3hr4E1 PRO 599 HG3 0.29 0.10 -0.06 -0.04 2.03 2.32 3hr4E1 PRO 599 HD2 0.10 0.01 0.09 -0.04 3.68 3.84 3hr4E1 PRO 599 HD3 0.22 0.44 0.30 -0.04 3.65 4.57 3hr4E1 GLY 600 H -0.22 0.13 0.09 -0.55 8.43 7.88 3hr4E1 GLY 600 HA2 -0.13 0.17 0.49 -0.51 4.01 4.03 3hr4E1 GLY 600 HA3 -0.12 0.09 0.41 -0.51 4.01 3.89 3hr4E1 ASN 601 H -0.07 0.18 0.05 -0.55 8.53 8.14 3hr4E1 ASN 601 HA -0.05 0.17 0.45 -0.75 4.76 4.58 3hr4E1 ASN 601 HB2 -0.07 -0.03 0.28 -0.04 2.88 3.02 3hr4E1 ASN 601 HB3 -0.03 0.11 0.18 -0.04 2.79 3.00 3hr4E1 ASN 601 HD21 0.06 -0.03 0.16 -0.04 7.03 7.18 3hr4E1 ASN 601 HD22 0.02 0.08 0.13 -0.04 7.74 7.92 3hr4E1 GLY 602 H -0.08 0.48 -0.74 -0.55 8.43 7.54 3hr4E1 GLY 602 HA2 0.02 0.15 0.85 -0.51 4.01 4.51 3hr4E1 GLY 602 HA3 -0.05 0.01 0.17 -0.51 4.01 3.63 3hr4E1 GLU 603 H -0.09 0.34 0.17 -0.55 8.60 8.47 3hr4E1 GLU 603 HA -0.09 0.06 0.40 -0.75 4.29 3.90 3hr4E1 GLU 603 HB2 -0.05 -0.07 0.28 -0.04 2.09 2.22 3hr4E1 GLU 603 HB3 -0.04 0.07 0.07 -0.04 1.99 2.05 3hr4E1 GLU 603 HG2 -0.10 -0.02 0.12 -0.04 2.34 2.30 3hr4E1 GLU 603 HG3 -0.10 0.20 0.27 -0.04 2.34 2.67 3hr4E1 LYS 604 H -0.02 0.15 0.01 -0.55 8.42 8.00 3hr4E1 LYS 604 HA 0.00 0.08 0.28 -0.75 4.32 3.93 3hr4E1 LYS 604 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 3hr4E1 LYS 604 HB3 -0.00 -0.04 -0.09 -0.04 1.79 1.61 3hr4E1 LYS 604 HG2 0.01 0.05 -0.11 -0.04 1.46 1.36 3hr4E1 LYS 604 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 3hr4E1 LYS 604 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3hr4E1 LYS 604 HD3 -0.00 0.09 -0.06 -0.04 1.68 1.66 3hr4E1 LYS 604 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 3hr4E1 LYS 604 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3hr4E1 LEU 605 H 0.03 0.06 -0.96 -0.55 8.37 6.95 3hr4E1 LEU 605 HA 0.06 0.19 0.74 -0.75 4.35 4.59 3hr4E1 LEU 605 HB2 0.05 0.02 -0.18 -0.04 1.64 1.49 3hr4E1 LEU 605 HB3 0.11 -0.00 0.07 -0.04 1.64 1.77 3hr4E1 LEU 605 HG 0.09 -0.06 -0.13 -0.04 1.64 1.50 3hr4E1 LEU 605 HD13 0.13 0.06 0.00 -0.04 0.93 1.07 3hr4E1 LEU 605 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 3hr4E1 LYS 606 H 0.14 0.58 0.28 -0.55 8.42 8.87 3hr4E1 LYS 606 HA 0.37 0.00 0.43 -0.75 4.32 4.36 3hr4E1 LYS 606 HB2 0.42 -0.06 0.14 -0.04 1.87 2.34 3hr4E1 LYS 606 HB3 0.07 0.06 0.15 -0.04 1.79 2.02 3hr4E1 LYS 606 HG2 0.15 0.04 -0.21 -0.04 1.46 1.40 3hr4E1 LYS 606 HG3 0.69 -0.01 0.05 -0.04 1.46 2.16 3hr4E1 LYS 606 HD2 -0.06 -0.08 0.03 -0.04 1.69 1.54 3hr4E1 LYS 606 HD3 -0.15 -0.03 0.01 -0.04 1.68 1.46 3hr4E1 LYS 606 HE2 -0.25 0.03 -0.02 -0.04 2.99 2.72 3hr4E1 LYS 606 HE3 -0.46 0.01 -0.01 -0.04 2.99 2.49 3hr4E1 LYS 607 H 0.08 0.59 -0.47 -0.55 8.42 8.07 3hr4E1 LYS 607 HA 0.08 0.02 0.26 -0.75 4.32 3.93 3hr4E1 LYS 607 HB2 0.02 0.06 -0.21 -0.04 1.87 1.71 3hr4E1 LYS 607 HB3 0.03 0.11 -0.14 -0.04 1.79 1.75 3hr4E1 LYS 607 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 3hr4E1 LYS 607 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 3hr4E1 LYS 607 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 3hr4E1 LYS 607 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.47 3hr4E1 LYS 607 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3hr4E1 LYS 607 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3hr4E1 SER 608 H 0.12 0.40 -0.81 -0.55 8.46 7.63 3hr4E1 SER 608 HA 0.06 0.16 0.86 -0.75 4.49 4.82 3hr4E1 SER 608 HB2 0.04 0.00 0.17 -0.04 3.95 4.12 3hr4E1 SER 608 HB3 0.03 -0.04 0.01 -0.04 3.93 3.88 3hr4E1 LEU 609 H 0.05 0.44 0.18 -0.55 8.37 8.50 3hr4E1 LEU 609 HA -0.05 0.06 0.32 -0.75 4.35 3.92 3hr4E1 LEU 609 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 3hr4E1 LEU 609 HB3 -0.25 -0.03 0.02 -0.04 1.64 1.35 3hr4E1 LEU 609 HG -0.10 0.01 -0.01 -0.04 1.64 1.49 3hr4E1 LEU 609 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.55 3hr4E1 LEU 609 HD23 -0.37 0.02 -0.12 -0.04 0.89 0.38 3hr4E1 PHE 610 H 0.22 0.18 -0.42 -0.55 8.34 7.77 3hr4E1 PHE 610 HA 0.03 0.18 0.67 -0.75 4.62 4.74 3hr4E1 PHE 610 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 3hr4E1 PHE 610 HB3 0.04 0.01 -0.02 -0.04 3.06 3.04 3hr4E1 PHE 610 HD2 0.06 0.19 0.06 -0.04 7.28 7.55 3hr4E1 PHE 610 HE2 0.14 -0.04 -0.05 -0.04 7.38 7.39 3hr4E1 PHE 610 HZ 0.03 -0.18 -0.35 -0.04 7.32 6.78 3hr4E1 MET 611 H 0.15 0.05 -0.12 -0.55 8.47 8.00 3hr4E1 MET 611 HA 0.08 0.00 0.35 -0.75 4.52 4.20 3hr4E1 MET 611 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.14 3hr4E1 MET 611 HB3 0.05 -0.07 0.11 -0.04 2.03 2.08 3hr4E1 MET 611 HG2 0.10 -0.13 -0.22 -0.04 2.63 2.34 3hr4E1 MET 611 HG3 0.05 0.11 0.11 -0.04 2.56 2.79 3hr4E1 MET 611 HE3 0.17 -0.06 -0.09 -0.04 2.10 2.07 3hr4E1 LEU 612 H 0.04 0.24 -0.75 -0.55 8.37 7.35 3hr4E1 LEU 612 HA 0.02 -0.12 0.37 -0.75 4.35 3.86 3hr4E1 LEU 612 HB2 -0.00 -0.07 -0.10 -0.04 1.64 1.43 3hr4E1 LEU 612 HB3 -0.03 0.25 -0.04 -0.04 1.64 1.78 3hr4E1 LEU 612 HG -0.00 -0.01 -0.08 -0.04 1.64 1.50 3hr4E1 LEU 612 HD13 0.00 -0.05 -0.02 -0.04 0.93 0.83 3hr4E1 LEU 612 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3hr4E1 LYS 613 H 0.01 -0.07 0.20 -0.55 8.42 8.00 3hr4E1 LYS 613 HA 0.02 0.30 0.96 -0.75 4.32 4.84 3hr4E1 GLU 614 H 0.00 -0.02 0.16 -0.55 8.60 8.19 3hr4E1 GLU 614 HA -0.01 0.30 0.95 -0.75 4.29 4.78 3hr4E1 LEU 615 H -0.02 0.19 -0.04 -0.55 8.37 7.96 3hr4E1 LEU 615 HA -0.01 -0.04 0.50 -0.75 4.35 4.05 3hr4E1 ASN 616 H 0.00 0.06 0.03 -0.55 8.53 8.08 3hr4E1 ASN 616 HA -0.01 0.07 0.38 -0.75 4.76 4.45 3hr4E1 ASN 616 HB2 0.01 -0.05 0.14 -0.04 2.88 2.94 3hr4E1 ASN 616 HB3 0.01 0.03 0.02 -0.04 2.79 2.80 3hr4E1 ASN 616 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 3hr4E1 ASN 616 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 3hr4E1 ASN 617 H 0.03 0.00 -0.04 -0.55 8.53 7.98 3hr4E1 ASN 617 HA 0.03 0.03 0.51 -0.75 4.76 4.58 3hr4E1 ASN 617 HB2 0.08 -0.02 0.08 -0.04 2.88 2.98 3hr4E1 ASN 617 HB3 0.13 -0.04 0.20 -0.04 2.79 3.03 3hr4E1 ASN 617 HD21 0.44 0.32 -0.04 -0.04 7.03 7.71 3hr4E1 ASN 617 HD22 0.37 0.21 0.32 -0.04 7.74 8.60 3hr4E1 LYS 618 H -0.01 0.12 0.20 -0.55 8.42 8.17 3hr4E1 LYS 618 HA -0.24 0.22 0.62 -0.75 4.32 4.17 3hr4E1 LYS 618 HB2 -0.03 -0.16 0.28 -0.04 1.87 1.92 3hr4E1 LYS 618 HB3 -0.07 0.27 0.33 -0.04 1.79 2.28 3hr4E1 LYS 618 HG2 -0.03 0.04 0.20 -0.04 1.46 1.63 3hr4E1 LYS 618 HG3 -0.03 -0.15 0.14 -0.04 1.46 1.38 3hr4E1 LYS 618 HD2 -0.07 0.28 0.19 -0.04 1.69 2.04 3hr4E1 LYS 618 HD3 -0.10 0.04 -0.25 -0.04 1.68 1.33 3hr4E1 LYS 618 HE2 -0.03 0.01 0.14 -0.04 2.99 3.07 3hr4E1 LYS 618 HE3 -0.03 -0.18 0.07 -0.04 2.99 2.80 3hr4E1 PHE 619 H -0.25 0.31 -0.30 -0.55 8.34 7.54 3hr4E1 PHE 619 HA 0.06 0.05 0.34 -0.75 4.62 4.32 3hr4E1 PHE 619 HB2 0.10 -0.16 -0.28 -0.04 3.15 2.76 3hr4E1 PHE 619 HB3 0.07 0.21 -0.12 -0.04 3.06 3.18 3hr4E1 PHE 619 HD2 0.10 0.29 -0.34 -0.04 7.28 7.28 3hr4E1 PHE 619 HE2 0.01 -0.06 -0.06 -0.04 7.38 7.22 3hr4E1 PHE 619 HZ -0.06 -0.08 -0.07 -0.04 7.32 7.07 3hr4E1 ARG 620 H 0.35 0.25 0.07 -0.55 8.46 8.58 3hr4E1 ARG 620 HA 0.19 0.27 0.76 -0.75 4.34 4.81 3hr4E1 ARG 620 HB2 0.24 0.14 0.23 -0.04 1.90 2.47 3hr4E1 ARG 620 HB3 0.12 -0.10 0.18 -0.04 1.80 1.96 3hr4E1 ARG 620 HG2 0.05 0.00 0.03 -0.04 1.67 1.72 3hr4E1 ARG 620 HG3 -0.02 0.03 0.09 -0.04 1.67 1.73 3hr4E1 ARG 620 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 3hr4E1 ARG 620 HD3 -0.01 0.14 -0.01 -0.04 3.22 3.30 3hr4E1 TYR 621 H -0.01 0.34 0.42 -0.55 8.29 8.49 3hr4E1 TYR 621 HA 0.10 0.11 0.57 -0.75 4.56 4.58 3hr4E1 TYR 621 HB2 0.13 0.10 0.18 -0.04 3.06 3.42 3hr4E1 TYR 621 HB3 0.37 0.11 -0.26 -0.04 2.98 3.16 3hr4E1 TYR 621 HD2 0.07 0.07 -0.39 -0.04 7.15 6.85 3hr4E1 TYR 621 HE2 -0.01 0.02 -0.40 -0.04 6.85 6.42 3hr4E1 ALA 622 H 0.23 0.54 0.43 -0.55 8.40 9.05 3hr4E1 ALA 622 HA 0.07 0.21 0.79 -0.75 4.34 4.65 3hr4E1 ALA 622 HB3 0.21 0.00 0.01 -0.04 1.41 1.60 3hr4E1 VAL 623 H 0.38 0.36 0.19 -0.55 8.24 8.62 3hr4E1 VAL 623 HA 0.11 0.15 0.99 -0.75 4.13 4.62 3hr4E1 VAL 623 HB 0.01 -0.02 -0.02 -0.04 2.12 2.06 3hr4E1 VAL 623 HG13 -0.16 0.00 -0.15 -0.04 0.97 0.61 3hr4E1 VAL 623 HG23 0.17 -0.01 -0.33 -0.04 0.95 0.73 3hr4E1 PHE 624 H -0.18 0.66 0.35 -0.55 8.34 8.62 3hr4E1 PHE 624 HA -0.76 0.36 0.88 -0.75 4.62 4.35 3hr4E1 PHE 624 HB2 -2.62 0.05 -0.17 -0.04 3.15 0.37 3hr4E1 PHE 624 HB3 -0.63 -0.03 0.10 -0.04 3.06 2.46 3hr4E1 PHE 624 HD2 -0.91 -0.03 -0.20 -0.04 7.28 6.10 3hr4E1 PHE 624 HE2 -0.02 -0.02 -0.26 -0.04 7.38 7.03 3hr4E1 PHE 624 HZ 0.10 -0.00 -0.21 -0.04 7.32 7.16 3hr4E1 GLY 625 H -0.87 0.52 0.30 -0.55 8.43 7.83 3hr4E1 GLY 625 HA2 -0.22 0.20 1.14 -0.51 4.01 4.63 3hr4E1 GLY 625 HA3 -0.38 -0.05 0.36 -0.51 4.01 3.43 3hr4E1 LEU 626 H -0.10 0.76 0.52 -0.55 8.37 9.01 3hr4E1 LEU 626 HA -0.13 0.28 1.10 -0.75 4.35 4.85 3hr4E1 LEU 626 HB2 0.01 -0.10 0.04 -0.04 1.64 1.55 3hr4E1 LEU 626 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 3hr4E1 LEU 626 HG 0.13 0.09 -0.08 -0.04 1.64 1.74 3hr4E1 LEU 626 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.72 3hr4E1 LEU 626 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.67 3hr4E1 GLY 627 H -0.01 0.61 0.43 -0.55 8.43 8.91 3hr4E1 GLY 627 HA2 -0.08 0.09 0.54 -0.51 4.01 4.05 3hr4E1 GLY 627 HA3 -0.02 -0.03 0.49 -0.51 4.01 3.94 3hr4E1 SER 628 H 0.25 0.29 0.22 -0.55 8.46 8.67 3hr4E1 SER 628 HA 0.17 -0.03 1.01 -0.75 4.49 4.88 3hr4E1 SER 628 HB2 0.14 0.07 -0.05 -0.04 3.95 4.07 3hr4E1 SER 628 HB3 0.40 0.06 0.13 -0.04 3.93 4.48 3hr4E1 SER 629 H -0.17 0.10 0.17 -0.55 8.46 8.01 3hr4E1 SER 629 HA -0.76 0.18 0.41 -0.75 4.49 3.56 3hr4E1 SER 629 HB2 -0.34 0.14 0.08 -0.04 3.95 3.78 3hr4E1 SER 629 HB3 -0.61 -0.02 0.10 -0.04 3.93 3.35 3hr4E1 MET 630 H -0.07 -0.13 -0.44 -0.55 8.47 7.28 3hr4E1 MET 630 HA -0.16 0.10 0.35 -0.75 4.52 4.05 3hr4E1 MET 630 HB2 -0.15 -0.02 0.06 -0.04 2.15 2.00 3hr4E1 MET 630 HB3 -0.25 -0.10 -0.01 -0.04 2.03 1.63 3hr4E1 MET 630 HG2 -0.55 0.05 -0.19 -0.04 2.63 1.90 3hr4E1 MET 630 HG3 -0.24 0.03 0.03 -0.04 2.56 2.35 3hr4E1 MET 630 HE3 -0.08 -0.00 0.00 -0.04 2.10 1.98 3hr4E1 TYR 631 H 0.13 0.25 -0.37 -0.55 8.29 7.75 3hr4E1 TYR 631 HA -0.02 0.20 0.70 -0.75 4.56 4.69 3hr4E1 TYR 631 HB2 0.03 -0.02 -0.04 -0.04 3.06 3.00 3hr4E1 TYR 631 HB3 0.01 -0.00 -0.03 -0.04 2.98 2.92 3hr4E1 TYR 631 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 3hr4E1 TYR 631 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.78 3hr4E1 PRO 632 HA 0.04 0.14 0.43 -0.51 4.44 4.55 3hr4E1 PRO 632 HB2 0.07 -0.11 0.15 -0.04 2.28 2.34 3hr4E1 PRO 632 HB3 0.04 0.08 0.08 -0.04 2.02 2.17 3hr4E1 PRO 632 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 3hr4E1 PRO 632 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 3hr4E1 PRO 632 HD2 0.18 0.05 0.19 -0.04 3.68 4.06 3hr4E1 PRO 632 HD3 0.08 0.19 0.26 -0.04 3.65 4.14 3hr4E1 ARG 633 H 0.10 0.12 -0.03 -0.55 8.46 8.09 3hr4E1 ARG 633 HA 0.09 0.20 0.43 -0.75 4.34 4.29 3hr4E1 ARG 633 HB2 0.06 -0.19 0.16 -0.04 1.90 1.89 3hr4E1 ARG 633 HB3 0.06 0.03 0.05 -0.04 1.80 1.89 3hr4E1 ARG 633 HG2 0.04 0.11 -0.03 -0.04 1.67 1.75 3hr4E1 ARG 633 HG3 0.06 -0.00 0.06 -0.04 1.67 1.74 3hr4E1 ARG 633 HD2 0.03 -0.26 -0.18 -0.04 3.22 2.78 3hr4E1 ARG 633 HD3 0.03 0.08 -0.13 -0.04 3.22 3.15 3hr4E1 PHE 634 H 0.24 0.61 0.05 -0.55 8.34 8.69 3hr4E1 PHE 634 HA 0.03 -0.10 0.24 -0.75 4.62 4.03 3hr4E1 PHE 634 HB2 0.03 0.23 0.06 -0.04 3.15 3.42 3hr4E1 PHE 634 HB3 0.03 0.04 0.04 -0.04 3.06 3.13 3hr4E1 PHE 634 HD2 0.02 0.03 -0.14 -0.04 7.28 7.14 3hr4E1 PHE 634 HE2 -0.01 -0.07 -0.36 -0.04 7.38 6.90 3hr4E1 PHE 634 HZ -0.02 -0.08 -0.25 -0.04 7.32 6.93 3hr4E1 CYS 635 H -0.06 0.03 0.11 -0.55 8.50 8.03 3hr4E1 CYS 635 HA -0.18 -0.04 0.27 -0.75 4.58 3.87 3hr4E1 CYS 635 HB2 -0.47 0.23 -0.21 -0.04 2.97 2.48 3hr4E1 CYS 635 HB3 -0.39 -0.07 0.06 -0.04 2.97 2.52 3hr4E1 ALA 636 H 0.02 0.20 -0.17 -0.55 8.40 7.91 3hr4E1 ALA 636 HA 0.10 0.23 0.36 -0.75 4.34 4.28 3hr4E1 ALA 636 HB3 0.06 -0.01 0.02 -0.04 1.41 1.45 3hr4E1 PHE 637 H 0.17 0.03 -0.15 -0.55 8.34 7.84 3hr4E1 PHE 637 HA 0.03 0.21 0.30 -0.75 4.62 4.40 3hr4E1 PHE 637 HB2 0.02 0.04 -0.41 -0.04 3.15 2.76 3hr4E1 PHE 637 HB3 0.00 -0.02 -0.22 -0.04 3.06 2.79 3hr4E1 PHE 637 HD2 0.05 0.08 -0.03 -0.04 7.28 7.33 3hr4E1 PHE 637 HE2 0.15 0.00 0.01 -0.04 7.38 7.50 3hr4E1 PHE 637 HZ 0.07 0.04 0.03 -0.04 7.32 7.41 3hr4E1 ALA 638 H -0.06 0.02 -0.64 -0.55 8.40 7.17 3hr4E1 ALA 638 HA -0.34 0.09 0.36 -0.75 4.34 3.70 3hr4E1 ALA 638 HB3 -0.29 0.05 -0.08 -0.04 1.41 1.05 3hr4E1 HIS 639 H -0.04 0.41 -0.14 -0.55 8.41 8.09 3hr4E1 HIS 639 HA -0.07 0.07 0.36 -0.75 4.63 4.23 3hr4E1 HIS 639 HB2 -0.04 0.08 0.15 -0.04 3.26 3.41 3hr4E1 HIS 639 HB3 -0.01 0.00 -0.05 -0.04 3.20 3.10 3hr4E1 HIS 639 HD2 -0.10 0.20 -0.03 -0.04 6.97 7.00 3hr4E1 HIS 639 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 3hr4E1 ASP 640 H 0.06 0.30 -0.49 -0.55 8.40 7.72 3hr4E1 ASP 640 HA 0.16 0.10 0.45 -0.75 4.63 4.58 3hr4E1 ASP 640 HB2 0.21 0.02 0.14 -0.04 2.71 3.03 3hr4E1 ASP 640 HB3 0.46 -0.00 -0.03 -0.04 2.70 3.08 3hr4E1 ILE 641 H -0.13 0.47 -0.04 -0.55 8.25 8.00 3hr4E1 ILE 641 HA -0.28 0.05 0.34 -0.75 4.18 3.53 3hr4E1 ILE 641 HB -0.27 0.01 -0.00 -0.04 1.89 1.59 3hr4E1 ILE 641 HG12 -0.49 -0.13 -0.05 -0.04 1.49 0.77 3hr4E1 ILE 641 HG13 -0.37 0.11 0.15 -0.04 1.21 1.06 3hr4E1 ILE 641 HG23 -0.47 0.01 0.03 -0.04 0.93 0.47 3hr4E1 ILE 641 HD13 -0.17 0.03 -0.37 -0.04 0.88 0.32 3hr4E1 ASP 642 H -0.10 0.33 -0.63 -0.55 8.40 7.46 3hr4E1 ASP 642 HA -0.02 0.06 0.36 -0.75 4.63 4.27 3hr4E1 ASP 642 HB2 -0.06 -0.03 -0.01 -0.04 2.71 2.57 3hr4E1 ASP 642 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 3hr4E1 GLN 643 H -0.04 0.30 -0.49 -0.55 8.47 7.70 3hr4E1 GLN 643 HA -0.15 0.08 0.69 -0.75 4.36 4.23 3hr4E1 GLN 643 HB2 0.01 0.17 0.33 -0.04 2.15 2.62 3hr4E1 GLN 643 HB3 -0.16 -0.04 0.04 -0.04 2.02 1.82 3hr4E1 GLN 643 HG2 0.03 -0.06 -0.00 -0.04 2.40 2.33 3hr4E1 GLN 643 HG3 -0.09 -0.04 0.02 -0.04 2.39 2.24 3hr4E1 GLN 643 HE21 0.16 -0.07 -0.03 -0.04 6.97 6.99 3hr4E1 GLN 643 HE22 0.07 -0.06 -0.04 -0.04 7.69 7.62 3hr4E1 LYS 644 H -0.13 0.55 0.11 -0.55 8.42 8.39 3hr4E1 LYS 644 HA -0.14 0.04 0.29 -0.75 4.32 3.75 3hr4E1 LYS 644 HB2 -0.29 -0.06 0.05 -0.04 1.87 1.52 3hr4E1 LYS 644 HB3 -0.58 -0.04 -0.03 -0.04 1.79 1.11 3hr4E1 LYS 644 HG2 -0.55 0.01 -0.19 -0.04 1.46 0.70 3hr4E1 LYS 644 HG3 -0.23 0.03 -0.16 -0.04 1.46 1.06 3hr4E1 LYS 644 HD2 0.05 -0.08 0.06 -0.04 1.69 1.68 3hr4E1 LYS 644 HD3 0.15 -0.12 0.07 -0.04 1.68 1.74 3hr4E1 LYS 644 HE2 -0.02 0.03 0.30 -0.04 2.99 3.26 3hr4E1 LYS 644 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.88 3hr4E1 LEU 645 H -0.28 0.19 -0.70 -0.55 8.37 7.03 3hr4E1 LEU 645 HA -0.27 0.10 0.33 -0.75 4.35 3.75 3hr4E1 LEU 645 HB2 -0.55 0.04 -0.07 -0.04 1.64 1.02 3hr4E1 LEU 645 HB3 -1.03 0.01 -0.21 -0.04 1.64 0.37 3hr4E1 LEU 645 HG -0.36 0.07 -0.03 -0.04 1.64 1.28 3hr4E1 LEU 645 HD13 -0.79 -0.03 -0.14 -0.04 0.93 -0.08 3hr4E1 LEU 645 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.53 3hr4E1 SER 646 H -0.11 0.28 -0.18 -0.55 8.46 7.90 3hr4E1 SER 646 HA 0.11 0.12 0.39 -0.75 4.49 4.35 3hr4E1 SER 646 HB2 0.11 0.08 0.19 -0.04 3.95 4.28 3hr4E1 SER 646 HB3 -0.02 0.03 0.16 -0.04 3.93 4.07 3hr4E1 HIS 647 H -0.13 0.52 -0.18 -0.55 8.41 8.08 3hr4E1 HIS 647 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 3hr4E1 HIS 647 HB2 -0.01 0.13 -0.01 -0.04 3.26 3.33 3hr4E1 HIS 647 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 3hr4E1 HIS 647 HD2 0.02 -0.02 -0.08 -0.04 6.97 6.84 3hr4E1 HIS 647 HE1 0.05 -0.06 -0.06 -0.04 7.75 7.63 3hr4E1 LEU 648 H -0.03 0.29 -0.83 -0.55 8.37 7.26 3hr4E1 LEU 648 HA -0.01 0.09 0.64 -0.75 4.35 4.32 3hr4E1 LEU 648 HB2 -0.12 0.07 0.13 -0.04 1.64 1.68 3hr4E1 LEU 648 HB3 -0.10 -0.10 0.05 -0.04 1.64 1.46 3hr4E1 LEU 648 HG -0.02 0.03 -0.14 -0.04 1.64 1.47 3hr4E1 LEU 648 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 3hr4E1 LEU 648 HD23 -0.02 -0.01 -0.36 -0.04 0.89 0.47 3hr4E1 GLY 649 H 0.01 0.37 -0.46 -0.55 8.43 7.80 3hr4E1 GLY 649 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.75 3hr4E1 GLY 649 HA3 -0.04 -0.00 0.38 -0.51 4.01 3.84 3hr4E1 ALA 650 H -0.02 0.22 -0.06 -0.55 8.40 7.99 3hr4E1 ALA 650 HA -0.12 0.23 0.73 -0.75 4.34 4.42 3hr4E1 ALA 650 HB3 -0.14 -0.00 -0.21 -0.04 1.41 1.01 3hr4E1 SER 651 H 0.07 0.47 0.05 -0.55 8.46 8.50 3hr4E1 SER 651 HA 0.01 0.10 0.85 -0.75 4.49 4.69 3hr4E1 SER 651 HB2 -0.03 -0.01 -0.09 -0.04 3.95 3.78 3hr4E1 SER 651 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 3hr4E1 GLN 652 H -0.12 0.16 0.09 -0.55 8.47 8.05 3hr4E1 GLN 652 HA -1.00 0.22 0.61 -0.75 4.36 3.44 3hr4E1 GLN 652 HB2 -0.29 0.00 0.04 -0.04 2.15 1.86 3hr4E1 GLN 652 HB3 -0.13 -0.03 0.13 -0.04 2.02 1.96 3hr4E1 GLN 652 HG2 -0.11 -0.07 -0.53 -0.04 2.40 1.66 3hr4E1 GLN 652 HG3 -0.22 0.10 -0.07 -0.04 2.39 2.17 3hr4E1 GLN 652 HE21 0.05 -0.08 0.01 -0.04 6.97 6.92 3hr4E1 GLN 652 HE22 0.04 0.06 -0.01 -0.04 7.69 7.73 3hr4E1 LEU 653 H -0.26 0.50 0.45 -0.55 8.37 8.51 3hr4E1 LEU 653 HA -0.07 0.03 0.38 -0.75 4.35 3.94 3hr4E1 LEU 653 HB2 -0.02 -0.08 0.12 -0.04 1.64 1.62 3hr4E1 LEU 653 HB3 -0.06 -0.08 -0.01 -0.04 1.64 1.45 3hr4E1 LEU 653 HG 0.02 -0.02 -0.08 -0.04 1.64 1.51 3hr4E1 LEU 653 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 3hr4E1 LEU 653 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 3hr4E1 THR 654 H -0.07 0.17 -0.01 -0.55 8.28 7.82 3hr4E1 THR 654 HA -0.02 0.20 0.69 -0.75 4.39 4.51 3hr4E1 THR 654 HB -0.10 0.08 -0.22 -0.04 4.32 4.04 3hr4E1 THR 654 HG23 -0.11 -0.02 -0.04 -0.04 1.22 1.01 3hr4E1 PRO 655 HA 0.07 0.01 0.40 -0.51 4.44 4.41 3hr4E1 PRO 655 HB2 0.13 -0.01 -0.05 -0.04 2.28 2.31 3hr4E1 PRO 655 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 3hr4E1 PRO 655 HG2 0.06 0.02 0.06 -0.04 2.03 2.12 3hr4E1 PRO 655 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 3hr4E1 PRO 655 HD2 0.06 0.08 0.15 -0.04 3.68 3.94 3hr4E1 PRO 655 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 3hr4E1 MET 656 H 0.06 0.08 0.16 -0.55 8.47 8.22 3hr4E1 MET 656 HA 0.03 0.18 0.64 -0.75 4.52 4.62 3hr4E1 MET 656 HB2 -0.06 0.01 0.08 -0.04 2.15 2.13 3hr4E1 MET 656 HB3 -0.10 -0.05 0.11 -0.04 2.03 1.95 3hr4E1 MET 656 HG2 -0.43 0.00 -0.46 -0.04 2.63 1.70 3hr4E1 MET 656 HG3 -0.33 0.08 -0.19 -0.04 2.56 2.08 3hr4E1 MET 656 HE3 -0.86 -0.01 -0.13 -0.04 2.10 1.06 3hr4E1 GLY 657 H -0.44 0.49 0.45 -0.55 8.43 8.39 3hr4E1 GLY 657 HA2 -0.09 0.12 0.68 -0.51 4.01 4.21 3hr4E1 GLY 657 HA3 -0.36 0.01 0.34 -0.51 4.01 3.49 3hr4E1 GLU 658 H -0.27 0.25 0.17 -0.55 8.60 8.21 3hr4E1 GLU 658 HA -0.95 0.13 0.99 -0.75 4.29 3.70 3hr4E1 GLU 658 HB2 -0.22 0.00 -0.02 -0.04 2.09 1.81 3hr4E1 GLU 658 HB3 -0.58 -0.08 -0.09 -0.04 1.99 1.20 3hr4E1 GLU 658 HG2 -0.53 -0.02 -0.24 -0.04 2.34 1.52 3hr4E1 GLU 658 HG3 -0.34 0.03 -0.78 -0.04 2.34 1.21 3hr4E1 GLY 659 H -0.59 0.79 0.36 -0.55 8.43 8.45 3hr4E1 GLY 659 HA2 0.09 0.21 1.03 -0.51 4.01 4.83 3hr4E1 GLY 659 HA3 0.11 -0.01 0.38 -0.51 4.01 3.97 3hr4E1 ASP 660 H 0.15 0.34 0.16 -0.55 8.40 8.50 3hr4E1 ASP 660 HA 0.35 0.09 0.69 -0.75 4.63 5.01 3hr4E1 ASP 660 HB2 0.34 0.13 0.05 -0.04 2.71 3.19 3hr4E1 ASP 660 HB3 0.14 0.15 0.24 -0.04 2.70 3.19 3hr4E1 GLU 661 H 0.14 0.83 0.58 -0.55 8.60 9.60 3hr4E1 GLU 661 HA 0.07 0.03 0.44 -0.75 4.29 4.08 3hr4E1 GLU 661 HB2 0.06 0.08 0.20 -0.04 2.09 2.39 3hr4E1 GLU 661 HB3 0.07 -0.09 0.15 -0.04 1.99 2.07 3hr4E1 GLU 661 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 3hr4E1 GLU 661 HG3 0.04 -0.02 0.11 -0.04 2.34 2.42 3hr4E1 LEU 662 H 0.06 -0.09 -0.26 -0.55 8.37 7.54 3hr4E1 LEU 662 HA 0.02 0.23 0.73 -0.75 4.35 4.58 3hr4E1 LEU 662 HB2 -0.01 -0.14 0.09 -0.04 1.64 1.54 3hr4E1 LEU 662 HB3 -0.01 0.11 0.07 -0.04 1.64 1.77 3hr4E1 LEU 662 HG -0.01 0.12 0.04 -0.04 1.64 1.74 3hr4E1 LEU 662 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 3hr4E1 LEU 662 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 3hr4E1 SER 663 H 0.07 0.24 -0.26 -0.55 8.46 7.96 3hr4E1 SER 663 HA 0.04 0.18 0.86 -0.75 4.49 4.82 3hr4E1 SER 663 HB2 0.06 -0.12 0.06 -0.04 3.95 3.90 3hr4E1 SER 663 HB3 0.06 0.06 -0.05 -0.04 3.93 3.96 3hr4E1 GLY 664 H 0.05 0.22 0.08 -0.55 8.43 8.24 3hr4E1 GLY 664 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 3hr4E1 GLY 664 HA3 0.07 0.07 0.38 -0.51 4.01 4.02 3hr4E1 GLN 665 H 0.09 0.16 -0.24 -0.55 8.47 7.94 3hr4E1 GLN 665 HA 0.17 -0.03 0.47 -0.75 4.36 4.22 3hr4E1 GLN 665 HB2 0.10 0.23 -0.11 -0.04 2.15 2.32 3hr4E1 GLN 665 HB3 0.09 -0.06 0.02 -0.04 2.02 2.02 3hr4E1 GLN 665 HG2 0.15 0.01 -0.17 -0.04 2.40 2.35 3hr4E1 GLN 665 HG3 0.15 -0.12 -0.18 -0.04 2.39 2.19 3hr4E1 GLN 665 HE21 0.04 -0.06 0.00 -0.04 6.97 6.91 3hr4E1 GLN 665 HE22 0.06 0.17 -0.04 -0.04 7.69 7.83 3hr4E1 GLU 666 H 0.09 0.07 -0.23 -0.55 8.60 7.98 3hr4E1 GLU 666 HA 0.14 0.05 0.32 -0.75 4.29 4.06 3hr4E1 GLU 666 HB2 0.06 -0.07 0.07 -0.04 2.09 2.11 3hr4E1 GLU 666 HB3 0.07 0.11 -0.07 -0.04 1.99 2.05 3hr4E1 GLU 666 HG2 0.03 -0.07 0.00 -0.04 2.34 2.26 3hr4E1 GLU 666 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 3hr4E1 ASP 667 H 0.10 0.03 -0.12 -0.55 8.40 7.86 3hr4E1 ASP 667 HA 0.09 0.06 0.35 -0.75 4.63 4.38 3hr4E1 ASP 667 HB2 0.09 0.06 0.14 -0.04 2.71 2.96 3hr4E1 ASP 667 HB3 0.08 0.05 0.02 -0.04 2.70 2.81 3hr4E1 ALA 668 H 0.17 0.60 -0.12 -0.55 8.40 8.51 3hr4E1 ALA 668 HA 0.19 0.01 0.37 -0.75 4.34 4.15 3hr4E1 ALA 668 HB3 0.26 0.04 0.17 -0.04 1.41 1.83 3hr4E1 PHE 669 H 0.38 0.61 -0.03 -0.55 8.34 8.75 3hr4E1 PHE 669 HA -0.52 -0.05 0.29 -0.75 4.62 3.59 3hr4E1 PHE 669 HB2 -0.23 -0.07 0.05 -0.04 3.15 2.86 3hr4E1 PHE 669 HB3 -0.03 0.14 0.20 -0.04 3.06 3.33 3hr4E1 PHE 669 HD2 -0.77 -0.01 -0.10 -0.04 7.28 6.36 3hr4E1 PHE 669 HE2 0.06 0.01 -0.15 -0.04 7.38 7.26 3hr4E1 PHE 669 HZ 0.04 0.08 -0.11 -0.04 7.32 7.29 3hr4E1 ARG 670 H 0.21 0.72 -0.00 -0.55 8.46 8.83 3hr4E1 ARG 670 HA 0.09 -0.04 0.37 -0.75 4.34 4.01 3hr4E1 ARG 670 HB2 0.10 0.10 0.14 -0.04 1.90 2.19 3hr4E1 ARG 670 HB3 0.13 -0.03 0.04 -0.04 1.80 1.90 3hr4E1 ARG 670 HG2 0.07 -0.07 -0.02 -0.04 1.67 1.61 3hr4E1 ARG 670 HG3 0.16 0.13 -0.07 -0.04 1.67 1.85 3hr4E1 ARG 670 HD2 0.00 -0.10 -0.06 -0.04 3.22 3.01 3hr4E1 ARG 670 HD3 -0.12 0.26 0.09 -0.04 3.22 3.42 3hr4E1 SER 671 H 0.11 0.69 -0.16 -0.55 8.46 8.55 3hr4E1 SER 671 HA 0.07 -0.01 0.36 -0.75 4.49 4.15 3hr4E1 SER 671 HB2 0.12 0.11 0.13 -0.04 3.95 4.27 3hr4E1 SER 671 HB3 0.16 0.04 0.12 -0.04 3.93 4.22 3hr4E1 TRP 672 H 0.26 0.55 0.00 -0.55 7.97 8.24 3hr4E1 TRP 672 HA 0.02 0.04 0.45 -0.75 4.62 4.38 3hr4E1 TRP 672 HB2 0.20 -0.06 0.07 -0.04 3.23 3.40 3hr4E1 TRP 672 HB3 -0.05 0.05 0.12 -0.04 3.23 3.31 3hr4E1 TRP 672 HD1 0.09 0.04 -0.02 -0.04 7.22 7.29 3hr4E1 TRP 672 HE1 0.05 0.23 0.04 -0.04 10.20 10.48 3hr4E1 TRP 672 HE3 -0.60 0.07 -0.13 -0.04 7.59 6.88 3hr4E1 TRP 672 HZ2 0.04 -0.12 -0.26 -0.04 7.44 7.06 3hr4E1 TRP 672 HZ3 -0.11 -0.03 -0.16 -0.04 7.13 6.79 3hr4E1 TRP 672 HH2 -0.02 -0.02 -0.22 -0.04 7.19 6.88 3hr4E1 ALA 673 H -0.14 0.81 -0.03 -0.55 8.40 8.49 3hr4E1 ALA 673 HA -0.79 -0.01 0.36 -0.75 4.34 3.15 3hr4E1 ALA 673 HB3 -0.60 -0.01 0.02 -0.04 1.41 0.78 3hr4E1 VAL 674 H -0.13 0.72 -0.05 -0.55 8.24 8.22 3hr4E1 VAL 674 HA -0.12 0.00 0.36 -0.75 4.13 3.62 3hr4E1 VAL 674 HB -0.01 0.04 0.18 -0.04 2.12 2.30 3hr4E1 VAL 674 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 3hr4E1 VAL 674 HG23 0.07 0.16 0.12 -0.04 0.95 1.26 3hr4E1 GLN 675 H -0.08 0.41 -0.07 -0.55 8.47 8.18 3hr4E1 GLN 675 HA -0.06 0.02 0.36 -0.75 4.36 3.93 3hr4E1 GLN 675 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.08 3hr4E1 GLN 675 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 3hr4E1 GLN 675 HG2 -0.06 0.16 0.14 -0.04 2.40 2.60 3hr4E1 GLN 675 HG3 -0.19 0.08 -0.12 -0.04 2.39 2.12 3hr4E1 GLN 675 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 3hr4E1 GLN 675 HE22 0.09 -0.00 -0.02 -0.04 7.69 7.72 3hr4E1 THR 676 H -0.41 0.55 -0.28 -0.55 8.28 7.59 3hr4E1 THR 676 HA -0.27 0.06 0.35 -0.75 4.39 3.78 3hr4E1 THR 676 HB -1.24 0.05 0.05 -0.04 4.32 3.14 3hr4E1 THR 676 HG23 -1.04 -0.01 0.01 -0.04 1.22 0.13 3hr4E1 PHE 677 H -0.03 0.54 -0.31 -0.55 8.34 7.99 3hr4E1 PHE 677 HA -0.24 0.05 0.53 -0.75 4.62 4.21 3hr4E1 PHE 677 HB2 0.08 -0.05 0.01 -0.04 3.15 3.15 3hr4E1 PHE 677 HB3 -0.17 0.21 0.22 -0.04 3.06 3.28 3hr4E1 PHE 677 HD2 -0.92 -0.02 -0.08 -0.04 7.28 6.23 3hr4E1 PHE 677 HE2 -0.18 0.00 -0.14 -0.04 7.38 7.02 3hr4E1 PHE 677 HZ -0.13 0.13 -0.21 -0.04 7.32 7.07 3hr4E1 LYS 678 H 0.01 0.90 0.20 -0.55 8.42 8.97 3hr4E1 LYS 678 HA -0.32 0.04 0.38 -0.75 4.32 3.66 3hr4E1 LYS 678 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 3hr4E1 LYS 678 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 3hr4E1 LYS 678 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 3hr4E1 LYS 678 HG3 -0.06 -0.00 -0.00 -0.04 1.46 1.35 3hr4E1 LYS 678 HD2 -0.09 -0.05 0.09 -0.04 1.69 1.61 3hr4E1 LYS 678 HD3 -0.02 0.06 0.04 -0.04 1.68 1.71 3hr4E1 LYS 678 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 3hr4E1 LYS 678 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 3hr4E1 ALA 679 H -0.16 0.02 -1.44 -0.55 8.40 6.27 3hr4E1 ALA 679 HA -0.09 0.08 0.81 -0.75 4.34 4.38 3hr4E1 ALA 679 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 3hr4E1 ALA 680 H -0.22 0.57 -0.12 -0.55 8.40 8.08 3hr4E1 ALA 680 HA 0.12 0.10 0.71 -0.75 4.34 4.52 3hr4E1 ALA 680 HB3 -0.28 0.04 0.11 -0.04 1.41 1.24 3hr4E1 CYS 681 H -0.24 0.31 -0.11 -0.55 8.50 7.92 3hr4E1 CYS 681 HA -0.00 0.16 0.43 -0.75 4.58 4.41 3hr4E1 CYS 681 HB2 -0.28 0.05 -0.03 -0.04 2.97 2.66 3hr4E1 CYS 681 HB3 -0.19 -0.05 0.01 -0.04 2.97 2.70 3hr4E1 GLU 682 H -0.05 0.13 -0.53 -0.55 8.60 7.60 3hr4E1 GLU 682 HA -0.04 0.09 0.60 -0.75 4.29 4.19 3hr4E1 GLU 682 HB2 -0.06 0.11 0.09 -0.04 2.09 2.19 3hr4E1 GLU 682 HB3 -0.04 0.07 0.02 -0.04 1.99 1.99 3hr4E1 GLU 682 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 3hr4E1 GLU 682 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 3hr4E1 THR 683 H -0.00 0.31 -0.09 -0.55 8.28 7.95 3hr4E1 THR 683 HA -0.10 0.05 0.36 -0.75 4.39 3.95 3hr4E1 THR 683 HB -0.17 -0.02 0.14 -0.04 4.32 4.23 3hr4E1 THR 683 HG23 -0.04 0.07 0.16 -0.04 1.22 1.37 3hr4E1 PHE 684 H 0.16 0.01 -0.98 -0.55 8.34 6.98 3hr4E1 PHE 684 HA 0.02 0.19 0.84 -0.75 4.62 4.92 3hr4E1 PHE 684 HB2 0.15 0.28 0.04 -0.04 3.15 3.59 3hr4E1 PHE 684 HB3 0.08 -0.03 0.05 -0.04 3.06 3.11 3hr4E1 PHE 684 HD2 0.08 0.11 0.03 -0.04 7.28 7.46 3hr4E1 PHE 684 HE2 0.04 -0.06 -0.01 -0.04 7.38 7.31 3hr4E1 PHE 684 HZ 0.05 0.21 0.00 -0.04 7.32 7.54 3hr4E1 ASP 685 H 0.02 0.34 -0.37 -0.55 8.40 7.85 3hr4E1 ASP 685 HA -0.02 0.00 0.38 -0.75 4.63 4.24 3hr4E1 ASP 685 HB2 -0.01 0.01 0.18 -0.04 2.71 2.84 3hr4E1 ASP 685 HB3 -0.02 -0.09 0.06 -0.04 2.70 2.61 3hr4E1 VAL 686 H -0.05 0.39 0.08 -0.55 8.24 8.11 3hr4E1 VAL 686 HA -0.10 0.20 0.76 -0.75 4.13 4.24 3hr4E1 VAL 686 HB -0.15 -0.13 0.15 -0.04 2.12 1.95 3hr4E1 VAL 686 HG13 -0.21 0.06 -0.03 -0.04 0.97 0.75 3hr4E1 VAL 686 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.63 3hr4E1 ARG 687 H -0.07 0.25 0.16 -0.55 8.46 8.25 3hr4E1 ARG 687 HA -0.05 -0.08 0.35 -0.75 4.34 3.82 3hr4E1 ARG 687 HB2 -0.05 0.05 0.10 -0.04 1.90 1.96 3hr4E1 ARG 687 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.74 3hr4E1 ARG 687 HG2 -0.04 -0.01 0.10 -0.04 1.67 1.69 3hr4E1 ARG 687 HG3 -0.05 0.10 0.21 -0.04 1.67 1.88 3hr4E1 ARG 687 HD2 -0.03 -0.06 0.05 -0.04 3.22 3.13 3hr4E1 ARG 687 HD3 -0.03 0.02 0.07 -0.04 3.22 3.24 3hr4E1 GLY 688 H -0.05 0.06 0.19 -0.55 8.43 8.08 3hr4E1 GLY 688 HA2 -0.06 -0.08 0.34 -0.51 4.01 3.70 3hr4E1 GLY 688 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 3hr4E1 LYS 689 H -0.06 0.43 -0.22 -0.55 8.42 8.02 3hr4E1 LYS 689 HA -0.06 0.09 0.22 -0.75 4.32 3.82 3hr4E1 LYS 689 HB2 -0.09 -0.06 -0.08 -0.04 1.87 1.59 3hr4E1 LYS 689 HB3 -0.10 0.12 0.15 -0.04 1.79 1.92 3hr4E1 LYS 689 HG2 -0.06 -0.15 0.11 -0.04 1.46 1.31 3hr4E1 LYS 689 HG3 -0.06 -0.12 0.03 -0.04 1.46 1.26 3hr4E1 LYS 689 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.60 3hr4E1 LYS 689 HD3 -0.06 -0.04 0.08 -0.04 1.68 1.62 3hr4E1 LYS 689 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 3hr4E1 LYS 689 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 3hr4E1 GLN 690 H -0.06 0.02 -0.15 -0.55 8.47 7.74 3hr4E1 GLN 690 HA -0.01 0.01 0.31 -0.75 4.36 3.92 3hr4E1 GLN 690 HB2 -0.13 0.02 -0.07 -0.04 2.15 1.92 3hr4E1 GLN 690 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 3hr4E1 GLN 690 HG2 -0.13 -0.02 -0.18 -0.04 2.40 2.03 3hr4E1 GLN 690 HG3 -0.25 0.01 -0.03 -0.04 2.39 2.08 3hr4E1 GLN 690 HE21 -0.06 0.01 0.01 -0.04 6.97 6.89 3hr4E1 GLN 690 HE22 -0.09 0.01 0.01 -0.04 7.69 7.59 3hr4E1 HIS 691 H 0.02 0.18 -0.36 -0.55 8.41 7.71 3hr4E1 HIS 691 HA -0.00 0.09 0.85 -0.75 4.63 4.81 3hr4E1 HIS 691 HB2 -0.01 0.02 0.18 -0.04 3.26 3.41 3hr4E1 HIS 691 HB3 -0.00 -0.03 0.11 -0.04 3.20 3.23 3hr4E1 HIS 691 HD2 -0.01 0.13 -0.30 -0.04 6.97 6.75 3hr4E1 HIS 691 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 3hr4E1 ILE 692 H 0.08 0.27 0.05 -0.55 8.25 8.10 3hr4E1 ILE 692 HA 0.05 0.09 0.94 -0.75 4.18 4.50 3hr4E1 ILE 692 HB 0.03 0.12 -0.08 -0.04 1.89 1.92 3hr4E1 ILE 692 HG12 0.12 -0.05 -0.26 -0.04 1.49 1.26 3hr4E1 ILE 692 HG13 0.05 -0.09 0.08 -0.04 1.21 1.21 3hr4E1 ILE 692 HG23 0.07 0.03 0.01 -0.04 0.93 0.99 3hr4E1 ILE 692 HD13 0.08 0.08 0.02 -0.04 0.88 1.02 3hr4E1 GLN 693 H 0.03 0.15 0.12 -0.55 8.47 8.23 3hr4E1 GLN 693 HA 0.02 0.05 0.61 -0.75 4.36 4.29 3hr4E1 GLN 693 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3hr4E1 GLN 693 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.93 3hr4E1 GLN 693 HG2 0.01 0.03 0.01 -0.04 2.40 2.40 3hr4E1 GLN 693 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 3hr4E1 GLN 693 HE21 -0.02 0.01 -0.11 -0.04 6.97 6.80 3hr4E1 GLN 693 HE22 0.00 -0.07 -0.46 -0.04 7.69 7.12 3hr4E1 ILE 694 H 0.03 0.17 0.24 -0.55 8.25 8.14 3hr4E1 ILE 694 HA -0.03 0.30 0.90 -0.75 4.18 4.59 3hr4E1 ILE 694 HB -0.04 -0.08 0.03 -0.04 1.89 1.77 3hr4E1 ILE 694 HG12 0.04 0.09 0.13 -0.04 1.49 1.70 3hr4E1 ILE 694 HG13 0.06 -0.22 -0.02 -0.04 1.21 1.00 3hr4E1 ILE 694 HG23 -0.11 0.06 -0.16 -0.04 0.93 0.68 3hr4E1 ILE 694 HD13 0.05 0.02 -0.02 -0.04 0.88 0.88 3hr4E1 PRO 695 HA 0.05 0.11 0.29 -0.51 4.44 4.39 3hr4E1 PRO 695 HB2 0.32 -0.09 -0.00 -0.04 2.28 2.46 3hr4E1 PRO 695 HB3 0.10 0.04 0.12 -0.04 2.02 2.23 3hr4E1 PRO 695 HG2 0.22 0.05 0.04 -0.04 2.03 2.30 3hr4E1 PRO 695 HG3 0.08 0.09 0.07 -0.04 2.03 2.24 3hr4E1 PRO 695 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 3hr4E1 PRO 695 HD3 -0.01 0.29 0.22 -0.04 3.65 4.11 3hr4E1 LYS 696 H 0.08 0.45 -0.32 -0.55 8.42 8.08 3hr4E1 LYS 696 HA 0.04 0.15 0.36 -0.75 4.32 4.11 3hr4E1 LYS 696 HB2 0.01 0.14 0.21 -0.04 1.87 2.19 3hr4E1 LYS 696 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 3hr4E1 LYS 696 HG2 0.02 -0.06 -0.51 -0.04 1.46 0.86 3hr4E1 LYS 696 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 3hr4E1 LYS 696 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3hr4E1 LYS 696 HD3 0.02 0.13 0.11 -0.04 1.68 1.90 3hr4E1 LYS 696 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 3hr4E1 LYS 696 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 3hr4E1 LEU 697 H -0.02 0.22 -0.95 -0.55 8.37 7.07 3hr4E1 LEU 697 HA -0.06 0.15 0.59 -0.75 4.35 4.28 3hr4E1 LEU 697 HB2 -0.17 -0.04 0.09 -0.04 1.64 1.48 3hr4E1 LEU 697 HB3 -0.09 0.08 0.04 -0.04 1.64 1.63 3hr4E1 LEU 697 HG -0.18 -0.05 -0.11 -0.04 1.64 1.25 3hr4E1 LEU 697 HD13 -0.85 0.00 -0.29 -0.04 0.93 -0.25 3hr4E1 LEU 697 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.77 3hr4E1 TYR 698 H 0.08 0.05 -0.48 -0.55 8.29 7.38 3hr4E1 TYR 698 HA 0.00 0.14 0.57 -0.75 4.56 4.53 3hr4E1 TYR 698 HB2 -0.03 -0.04 -0.06 -0.04 3.06 2.89 3hr4E1 TYR 698 HB3 -0.03 0.07 0.13 -0.04 2.98 3.10 3hr4E1 TYR 698 HD2 -0.05 -0.02 -0.01 -0.04 7.15 7.03 3hr4E1 TYR 698 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 3hr4E1 THR 699 H 0.02 0.18 -0.93 -0.55 8.28 7.01 3hr4E1 THR 699 HA 0.03 0.12 0.08 -0.75 4.39 3.86