============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 13.966 21.807 14.301 -99.200 -91.000 HIS 17 0.900 5.778 8.047 20.127 -99.200 -91.000 TYR 35 0.840 19.430 21.333 22.597 -99.200 -91.000 HIS 36 0.900 15.219 30.830 19.838 -99.200 -91.000 TYR 51 0.840 -6.959 27.950 19.427 -99.200 -91.000 HIS 52 0.900 -7.972 19.905 17.925 -99.200 -91.000 PHE 53 1.000 -6.884 17.938 24.740 -99.200 -91.000 PHE 69 1.000 2.450 24.014 28.524 -99.200 -91.000 TRP 72 1.040 3.133 15.307 26.054 -99.200 -91.000 TRP6 72 1.020 4.659 13.673 25.330 -99.200 -91.000 PHE 76 1.000 8.640 23.174 27.327 -99.200 -91.000 PHE 81 1.000 20.546 21.444 27.403 -99.200 -91.000 TYR 86 0.840 15.627 25.800 32.312 -99.200 -91.000 PHE 100 1.000 -4.026 29.301 23.705 -99.200 -91.000 PHE 108 1.000 -1.732 31.390 37.870 -99.200 -91.000 TYR 115 0.840 6.910 27.359 41.824 -99.200 -91.000 TYR 126 0.840 11.777 35.624 42.332 -99.200 -91.000 TRP 128 1.040 10.094 35.278 31.411 -99.200 -91.000 TRP6 128 1.020 7.963 35.516 32.405 -99.200 -91.000 TRP 129 1.040 7.732 40.179 36.432 -99.200 -91.000 TRP6 129 1.020 5.918 39.982 34.922 -99.200 -91.000 TYR 138 0.840 4.560 40.286 24.236 -99.200 -91.000 TRP 148 1.040 2.715 32.006 40.398 -99.200 -91.000 TRP6 148 1.020 4.391 31.241 38.921 -99.200 -91.000 TRP 151 1.040 1.722 33.387 46.507 -99.200 -91.000 TRP6 151 1.020 1.437 33.972 48.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paqA1 ASP 544 HA 0.01 -0.03 0.18 -0.75 4.63 4.04 1paqA1 ASP 544 HB2 0.06 0.01 0.00 -0.04 2.71 2.74 1paqA1 ASP 544 HB3 0.03 0.03 -0.07 -0.04 2.70 2.64 1paqA1 PHE 545 H 0.18 0.23 0.06 -0.55 8.34 8.26 1paqA1 PHE 545 HA -0.01 0.10 0.33 -0.75 4.62 4.29 1paqA1 PHE 545 HB2 -0.01 0.15 0.03 -0.04 3.15 3.28 1paqA1 PHE 545 HB3 -0.00 -0.06 0.07 -0.04 3.06 3.02 1paqA1 PHE 545 HD2 -0.01 0.04 -0.20 -0.04 7.28 7.07 1paqA1 PHE 545 HE2 -0.03 0.07 -0.36 -0.04 7.38 7.02 1paqA1 PHE 545 HZ -0.03 -0.01 -0.12 -0.04 7.32 7.11 1paqA1 GLU 546 H 0.08 0.16 -0.28 -0.55 8.60 8.02 1paqA1 GLU 546 HA -0.21 0.06 0.27 -0.75 4.29 3.67 1paqA1 GLU 546 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 1paqA1 GLU 546 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 1paqA1 GLU 546 HG2 -0.05 0.01 -0.19 -0.04 2.34 2.07 1paqA1 GLU 546 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.14 1paqA1 LYS 547 H -0.07 0.13 -0.07 -0.55 8.42 7.86 1paqA1 LYS 547 HA -0.09 0.00 0.29 -0.75 4.32 3.77 1paqA1 LYS 547 HB2 -0.06 0.10 0.06 -0.04 1.87 1.94 1paqA1 LYS 547 HB3 -0.06 0.01 -0.00 -0.04 1.79 1.70 1paqA1 LYS 547 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.42 1paqA1 LYS 547 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.43 1paqA1 LYS 547 HD2 -0.03 0.02 0.01 -0.04 1.69 1.66 1paqA1 LYS 547 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1paqA1 LYS 547 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1paqA1 LYS 547 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1paqA1 GLU 548 H -0.15 0.40 -0.34 -0.55 8.60 7.96 1paqA1 GLU 548 HA -0.11 -0.02 0.42 -0.75 4.29 3.83 1paqA1 GLU 548 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.00 1paqA1 GLU 548 HB3 -0.16 0.11 0.06 -0.04 1.99 1.96 1paqA1 GLU 548 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.25 1paqA1 GLU 548 HG3 -0.09 0.02 -0.17 -0.04 2.34 2.06 1paqA1 GLY 549 H -0.56 0.87 0.07 -0.55 8.43 8.27 1paqA1 GLY 549 HA2 -0.31 -0.00 0.48 -0.51 4.01 3.66 1paqA1 GLY 549 HA3 -0.68 0.02 0.33 -0.51 4.01 3.18 1paqA1 ILE 550 H -0.22 0.54 -0.10 -0.55 8.25 7.92 1paqA1 ILE 550 HA -0.11 0.08 0.35 -0.75 4.18 3.75 1paqA1 ILE 550 HB -0.11 0.13 0.09 -0.04 1.89 1.96 1paqA1 ILE 550 HG12 -0.07 0.10 0.03 -0.04 1.49 1.52 1paqA1 ILE 550 HG13 -0.12 0.02 -0.08 -0.04 1.21 0.99 1paqA1 ILE 550 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1paqA1 ILE 550 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.65 1paqA1 ALA 551 H -0.12 0.55 -0.17 -0.55 8.40 8.11 1paqA1 ALA 551 HA -0.09 0.00 0.37 -0.75 4.34 3.87 1paqA1 ALA 551 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1paqA1 THR 552 H -0.11 0.54 -0.18 -0.55 8.28 7.99 1paqA1 THR 552 HA -0.05 -0.01 0.38 -0.75 4.39 3.96 1paqA1 THR 552 HB -0.07 0.09 0.16 -0.04 4.32 4.46 1paqA1 THR 552 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1paqA1 VAL 553 H -0.11 0.55 -0.12 -0.55 8.24 8.01 1paqA1 VAL 553 HA -0.18 -0.02 0.42 -0.75 4.13 3.59 1paqA1 VAL 553 HB -0.14 0.11 0.11 -0.04 2.12 2.16 1paqA1 VAL 553 HG13 -0.26 -0.01 -0.10 -0.04 0.97 0.56 1paqA1 VAL 553 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 1paqA1 GLU 554 H -0.15 0.60 -0.13 -0.55 8.60 8.37 1paqA1 GLU 554 HA -0.23 0.00 0.32 -0.75 4.29 3.62 1paqA1 GLU 554 HB2 -0.11 0.06 0.12 -0.04 2.09 2.11 1paqA1 GLU 554 HB3 -0.12 -0.06 0.02 -0.04 1.99 1.79 1paqA1 GLU 554 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.16 1paqA1 GLU 554 HG3 -0.11 0.38 0.06 -0.04 2.34 2.62 1paqA1 ARG 555 H -0.13 0.45 -0.33 -0.55 8.46 7.91 1paqA1 ARG 555 HA -0.13 -0.02 0.50 -0.75 4.34 3.94 1paqA1 ARG 555 HB2 -0.05 0.20 0.19 -0.04 1.90 2.20 1paqA1 ARG 555 HB3 -0.02 -0.08 -0.08 -0.04 1.80 1.58 1paqA1 ARG 555 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 1paqA1 ARG 555 HG3 -0.06 0.06 0.03 -0.04 1.67 1.66 1paqA1 ARG 555 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1paqA1 ARG 555 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1paqA1 ALA 556 H -0.15 0.43 -0.07 -0.55 8.40 8.07 1paqA1 ALA 556 HA -0.41 0.01 0.28 -0.75 4.34 3.47 1paqA1 ALA 556 HB3 0.04 0.01 0.12 -0.04 1.41 1.55 1paqA1 GLU 558 HA -0.03 -0.09 0.35 -0.75 4.29 3.77 1paqA1 GLU 558 HB2 -0.13 0.49 0.31 -0.04 2.09 2.71 1paqA1 GLU 558 HB3 -0.12 -0.11 0.22 -0.04 1.99 1.94 1paqA1 GLU 558 HG2 -0.05 -0.07 -0.06 -0.04 2.34 2.12 1paqA1 GLU 558 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.25 1paqA1 ASN 559 H -0.19 0.63 -0.01 -0.55 8.53 8.42 1paqA1 ASN 559 HA -0.05 0.04 0.57 -0.75 4.76 4.56 1paqA1 ASN 559 HB2 -0.13 0.03 0.12 -0.04 2.88 2.86 1paqA1 ASN 559 HB3 -0.26 -0.02 0.14 -0.04 2.79 2.61 1paqA1 ASN 559 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 1paqA1 ASN 559 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1paqA1 ASN 560 H -0.01 0.33 -1.32 -0.55 8.53 6.98 1paqA1 ASN 560 HA 0.20 0.16 0.44 -0.75 4.76 4.80 1paqA1 ASN 560 HB2 0.07 -0.02 0.01 -0.04 2.88 2.89 1paqA1 ASN 560 HB3 0.09 -0.08 0.17 -0.04 2.79 2.93 1paqA1 ASN 560 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 1paqA1 ASN 560 HD22 0.06 -0.07 -0.00 -0.04 7.74 7.68 1paqA1 HIS 561 H 0.11 1.08 0.11 -0.55 8.41 9.16 1paqA1 HIS 561 HA 0.13 -0.02 0.59 -0.75 4.63 4.58 1paqA1 HIS 561 HB2 0.19 -0.01 0.16 -0.04 3.26 3.57 1paqA1 HIS 561 HB3 0.17 0.02 0.09 -0.04 3.20 3.44 1paqA1 HIS 561 HD2 0.06 0.02 -0.06 -0.04 6.97 6.95 1paqA1 HIS 561 HE1 -0.00 -0.05 -0.12 -0.04 7.75 7.54 1paqA1 ASP 562 H 0.19 0.04 0.24 -0.55 8.40 8.33 1paqA1 ASP 562 HA -0.03 0.12 0.50 -0.75 4.63 4.46 1paqA1 ASP 562 HB2 0.01 -0.06 0.14 -0.04 2.71 2.75 1paqA1 ASP 562 HB3 0.03 0.11 0.15 -0.04 2.70 2.96 1paqA1 LEU 563 H -0.06 0.17 0.15 -0.55 8.37 8.08 1paqA1 LEU 563 HA 0.29 0.18 0.50 -0.75 4.35 4.57 1paqA1 LEU 563 HB2 -0.05 -0.04 0.20 -0.04 1.64 1.71 1paqA1 LEU 563 HB3 0.05 0.03 -0.05 -0.04 1.64 1.62 1paqA1 LEU 563 HG 0.13 0.01 0.02 -0.04 1.64 1.76 1paqA1 LEU 563 HD13 -0.64 0.06 0.01 -0.04 0.93 0.32 1paqA1 LEU 563 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.68 1paqA1 ASP 564 H 0.02 0.15 0.05 -0.55 8.40 8.08 1paqA1 ASP 564 HA 0.05 0.09 0.32 -0.75 4.63 4.33 1paqA1 ASP 564 HB2 0.02 -0.05 0.08 -0.04 2.71 2.71 1paqA1 ASP 564 HB3 0.02 0.06 -0.05 -0.04 2.70 2.70 1paqA1 THR 565 H 0.04 0.04 -0.55 -0.55 8.28 7.27 1paqA1 THR 565 HA 0.01 0.06 0.47 -0.75 4.39 4.17 1paqA1 THR 565 HB -0.02 0.07 0.04 -0.04 4.32 4.37 1paqA1 THR 565 HG23 -0.15 0.01 -0.07 -0.04 1.22 0.97 1paqA1 ALA 566 H 0.14 0.40 0.03 -0.55 8.40 8.42 1paqA1 ALA 566 HA 0.09 0.04 0.53 -0.75 4.34 4.24 1paqA1 ALA 566 HB3 0.23 0.01 0.13 -0.04 1.41 1.74 1paqA1 LEU 567 H 0.11 0.55 -0.10 -0.55 8.37 8.38 1paqA1 LEU 567 HA 0.09 0.02 0.38 -0.75 4.35 4.09 1paqA1 LEU 567 HB2 0.09 0.02 -0.03 -0.04 1.64 1.69 1paqA1 LEU 567 HB3 0.10 0.02 -0.09 -0.04 1.64 1.63 1paqA1 LEU 567 HG 0.11 -0.04 -0.03 -0.04 1.64 1.64 1paqA1 LEU 567 HD13 0.10 0.01 -0.03 -0.04 0.93 0.96 1paqA1 LEU 567 HD23 0.15 0.01 -0.01 -0.04 0.89 1.01 1paqA1 LEU 568 H 0.05 0.36 -0.36 -0.55 8.37 7.88 1paqA1 LEU 568 HA 0.05 0.03 0.43 -0.75 4.35 4.10 1paqA1 LEU 568 HB2 0.03 0.09 0.14 -0.04 1.64 1.85 1paqA1 LEU 568 HB3 0.01 0.11 0.16 -0.04 1.64 1.88 1paqA1 LEU 568 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 1paqA1 LEU 568 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1paqA1 LEU 568 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1paqA1 GLU 569 H 0.03 0.45 -0.09 -0.55 8.60 8.44 1paqA1 GLU 569 HA 0.02 0.03 0.43 -0.75 4.29 4.02 1paqA1 GLU 569 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 1paqA1 GLU 569 HB3 0.02 0.07 0.15 -0.04 1.99 2.19 1paqA1 GLU 569 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1paqA1 GLU 569 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 1paqA1 LEU 570 H 0.05 0.64 -0.02 -0.55 8.37 8.49 1paqA1 LEU 570 HA 0.06 0.01 0.36 -0.75 4.35 4.02 1paqA1 LEU 570 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 1paqA1 LEU 570 HB3 0.08 0.03 0.09 -0.04 1.64 1.80 1paqA1 LEU 570 HG 0.13 -0.03 -0.16 -0.04 1.64 1.54 1paqA1 LEU 570 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1paqA1 LEU 570 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.87 1paqA1 ASN 571 H 0.06 0.73 -0.18 -0.55 8.53 8.61 1paqA1 ASN 571 HA -0.01 -0.04 0.44 -0.75 4.76 4.40 1paqA1 ASN 571 HB2 0.07 0.21 0.19 -0.04 2.88 3.30 1paqA1 ASN 571 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 1paqA1 ASN 571 HD21 0.25 0.02 0.03 -0.04 7.03 7.29 1paqA1 ASN 571 HD22 0.13 -0.01 -0.03 -0.04 7.74 7.79 1paqA1 THR 572 H 0.03 0.42 -0.31 -0.55 8.28 7.87 1paqA1 THR 572 HA 0.01 -0.01 0.42 -0.75 4.39 4.06 1paqA1 THR 572 HB 0.02 0.14 0.21 -0.04 4.32 4.65 1paqA1 THR 572 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1paqA1 LEU 573 H 0.06 0.46 -0.15 -0.55 8.37 8.19 1paqA1 LEU 573 HA 0.07 -0.03 0.39 -0.75 4.35 4.03 1paqA1 LEU 573 HB2 0.09 0.10 0.16 -0.04 1.64 1.94 1paqA1 LEU 573 HB3 0.27 -0.02 -0.06 -0.04 1.64 1.79 1paqA1 LEU 573 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 1paqA1 LEU 573 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.65 1paqA1 LEU 573 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1paqA1 ARG 574 H 0.06 0.39 -0.24 -0.55 8.46 8.12 1paqA1 ARG 574 HA -0.26 -0.12 0.18 -0.75 4.34 3.39 1paqA1 ARG 574 HB2 -0.14 -0.09 0.05 -0.04 1.90 1.68 1paqA1 ARG 574 HB3 -0.13 0.27 0.21 -0.04 1.80 2.11 1paqA1 ARG 574 HG2 -0.25 0.07 0.10 -0.04 1.67 1.55 1paqA1 ARG 574 HG3 -0.40 -0.06 -0.06 -0.04 1.67 1.12 1paqA1 ARG 574 HD2 -0.84 -0.17 -0.05 -0.04 3.22 2.12 1paqA1 ARG 574 HD3 -0.74 -0.07 -0.08 -0.04 3.22 2.29 1paqA1 SER 576 HA 0.00 -0.16 0.18 -0.75 4.49 3.75 1paqA1 SER 576 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 1paqA1 SER 576 HB3 0.04 0.11 0.20 -0.04 3.93 4.23 1paqA1 ASN 578 HA -0.08 0.01 0.29 -0.75 4.76 4.24 1paqA1 ASN 578 HB2 -0.03 0.04 0.18 -0.04 2.88 3.03 1paqA1 ASN 578 HB3 -0.03 -0.08 0.29 -0.04 2.79 2.93 1paqA1 ASN 578 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.94 1paqA1 ASN 578 HD22 -0.02 -0.01 0.10 -0.04 7.74 7.77 1paqA1 VAL 579 H -0.24 0.67 0.34 -0.55 8.24 8.47 1paqA1 VAL 579 HA -0.16 0.04 0.81 -0.75 4.13 4.07 1paqA1 VAL 579 HB -0.52 0.13 -0.00 -0.04 2.12 1.69 1paqA1 VAL 579 HG13 -1.41 0.02 -0.12 -0.04 0.97 -0.58 1paqA1 VAL 579 HG23 -0.20 -0.06 0.08 -0.04 0.95 0.73 1paqA1 THR 580 H -0.12 0.02 0.19 -0.55 8.28 7.83 1paqA1 THR 580 HA -0.11 0.42 1.08 -0.75 4.39 5.03 1paqA1 THR 580 HB 0.06 0.06 0.18 -0.04 4.32 4.58 1paqA1 THR 580 HG23 -0.00 0.05 0.02 -0.04 1.22 1.24 1paqA1 TYR 581 H 0.20 0.21 0.18 -0.55 8.29 8.34 1paqA1 TYR 581 HA 0.04 0.14 0.45 -0.75 4.56 4.44 1paqA1 TYR 581 HB2 0.11 -0.07 0.14 -0.04 3.06 3.20 1paqA1 TYR 581 HB3 0.08 0.19 0.06 -0.04 2.98 3.27 1paqA1 TYR 581 HD2 0.11 -0.03 0.09 -0.04 7.15 7.28 1paqA1 TYR 581 HE2 0.12 0.10 0.05 -0.04 6.85 7.08 1paqA1 HIS 582 H 0.21 0.05 -0.25 -0.55 8.41 7.87 1paqA1 HIS 582 HA 0.06 0.15 0.46 -0.75 4.63 4.54 1paqA1 HIS 582 HB2 0.05 0.02 0.08 -0.04 3.26 3.37 1paqA1 HIS 582 HB3 0.03 -0.07 0.08 -0.04 3.20 3.20 1paqA1 HIS 582 HD2 0.04 -0.02 -0.17 -0.04 6.97 6.77 1paqA1 HIS 582 HE1 0.04 0.07 -0.04 -0.04 7.75 7.77 1paqA1 GLU 583 H 0.09 0.09 -0.17 -0.55 8.60 8.07 1paqA1 GLU 583 HA 0.06 0.04 0.37 -0.75 4.29 4.00 1paqA1 GLU 583 HB2 -0.19 0.26 0.14 -0.04 2.09 2.25 1paqA1 GLU 583 HB3 0.11 0.01 -0.01 -0.04 1.99 2.06 1paqA1 GLU 583 HG2 -0.01 0.06 0.09 -0.04 2.34 2.44 1paqA1 GLU 583 HG3 0.13 0.03 0.05 -0.04 2.34 2.50 1paqA1 VAL 584 H 0.01 0.28 -0.28 -0.55 8.24 7.70 1paqA1 VAL 584 HA 0.35 0.04 0.34 -0.75 4.13 4.10 1paqA1 VAL 584 HB 0.09 0.08 0.18 -0.04 2.12 2.43 1paqA1 VAL 584 HG13 0.17 0.00 -0.15 -0.04 0.97 0.95 1paqA1 VAL 584 HG23 -0.10 0.05 -0.08 -0.04 0.95 0.78 1paqA1 ARG 585 H 0.05 0.64 -0.09 -0.55 8.46 8.51 1paqA1 ARG 585 HA 0.09 0.00 0.39 -0.75 4.34 4.07 1paqA1 ARG 585 HB2 -0.11 0.10 0.19 -0.04 1.90 2.04 1paqA1 ARG 585 HB3 -0.12 -0.04 -0.00 -0.04 1.80 1.60 1paqA1 ARG 585 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.58 1paqA1 ARG 585 HG3 0.05 0.25 0.17 -0.04 1.67 2.10 1paqA1 ARG 585 HD2 -0.15 -0.06 -0.01 -0.04 3.22 2.97 1paqA1 ARG 585 HD3 -0.16 0.05 -0.00 -0.04 3.22 3.07 1paqA1 ILE 586 H -0.10 0.52 -0.20 -0.55 8.25 7.92 1paqA1 ILE 586 HA -0.04 0.01 0.34 -0.75 4.18 3.74 1paqA1 ILE 586 HB -0.03 0.11 0.15 -0.04 1.89 2.08 1paqA1 ILE 586 HG12 -0.09 -0.01 0.01 -0.04 1.49 1.35 1paqA1 ILE 586 HG13 -0.43 0.12 0.02 -0.04 1.21 0.87 1paqA1 ILE 586 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1paqA1 ILE 586 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1paqA1 ALA 587 H 0.08 0.60 -0.13 -0.55 8.40 8.41 1paqA1 ALA 587 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 1paqA1 ALA 587 HB3 -0.05 0.00 -0.00 -0.04 1.41 1.32 1paqA1 THR 588 H 0.09 0.72 -0.12 -0.55 8.28 8.42 1paqA1 THR 588 HA 0.02 0.02 0.37 -0.75 4.39 4.04 1paqA1 THR 588 HB 0.30 0.06 0.08 -0.04 4.32 4.71 1paqA1 THR 588 HG23 0.07 -0.03 -0.12 -0.04 1.22 1.10 1paqA1 ILE 589 H 0.12 0.78 -0.08 -0.55 8.25 8.53 1paqA1 ILE 589 HA 0.26 -0.02 0.40 -0.75 4.18 4.07 1paqA1 ILE 589 HB 0.04 0.12 0.10 -0.04 1.89 2.11 1paqA1 ILE 589 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.34 1paqA1 ILE 589 HG13 -0.02 0.03 0.05 -0.04 1.21 1.24 1paqA1 ILE 589 HG23 0.12 -0.03 -0.26 -0.04 0.93 0.72 1paqA1 ILE 589 HD13 -0.21 -0.03 -0.05 -0.04 0.88 0.55 1paqA1 THR 590 H 0.05 0.67 -0.08 -0.55 8.28 8.37 1paqA1 THR 590 HA 0.09 0.00 0.35 -0.75 4.39 4.07 1paqA1 THR 590 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1paqA1 THR 590 HG23 0.03 0.20 0.06 -0.04 1.22 1.47 1paqA1 ALA 591 H 0.01 0.45 -0.40 -0.55 8.40 7.91 1paqA1 ALA 591 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 1paqA1 ALA 591 HB3 -0.09 0.04 0.11 -0.04 1.41 1.44 1paqA1 LEU 592 H -0.02 0.61 -0.03 -0.55 8.37 8.39 1paqA1 LEU 592 HA -0.08 0.05 0.40 -0.75 4.35 3.96 1paqA1 LEU 592 HB2 -0.09 0.13 0.15 -0.04 1.64 1.80 1paqA1 LEU 592 HB3 -0.41 -0.09 -0.09 -0.04 1.64 1.01 1paqA1 LEU 592 HG -0.22 -0.01 -0.06 -0.04 1.64 1.31 1paqA1 LEU 592 HD13 -0.16 0.03 -0.05 -0.04 0.93 0.72 1paqA1 LEU 592 HD23 -0.66 -0.04 -0.22 -0.04 0.89 -0.07 1paqA1 LEU 593 H 0.15 0.70 -0.09 -0.55 8.37 8.59 1paqA1 LEU 593 HA 0.37 -0.07 0.35 -0.75 4.35 4.26 1paqA1 LEU 593 HB2 0.22 0.14 0.06 -0.04 1.64 2.02 1paqA1 LEU 593 HB3 0.41 -0.05 -0.04 -0.04 1.64 1.93 1paqA1 LEU 593 HG 0.35 0.07 0.03 -0.04 1.64 2.05 1paqA1 LEU 593 HD13 0.22 0.00 -0.17 -0.04 0.93 0.94 1paqA1 LEU 593 HD23 0.24 -0.04 -0.02 -0.04 0.89 1.03 1paqA1 ARG 594 H 0.11 0.52 -0.43 -0.55 8.46 8.10 1paqA1 ARG 594 HA 0.11 0.02 0.52 -0.75 4.34 4.23 1paqA1 ARG 594 HB2 0.02 0.20 0.21 -0.04 1.90 2.29 1paqA1 ARG 594 HB3 0.01 -0.07 0.01 -0.04 1.80 1.70 1paqA1 ARG 594 HG2 -0.05 -0.07 0.04 -0.04 1.67 1.55 1paqA1 ARG 594 HG3 0.00 0.19 0.07 -0.04 1.67 1.89 1paqA1 ARG 594 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1paqA1 ARG 594 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1paqA1 ARG 595 H 0.10 0.53 -0.05 -0.55 8.46 8.49 1paqA1 ARG 595 HA 0.12 0.00 0.41 -0.75 4.34 4.12 1paqA1 ARG 595 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 1paqA1 ARG 595 HB3 0.11 0.15 0.19 -0.04 1.80 2.21 1paqA1 ARG 595 HG2 0.42 -0.03 -0.20 -0.04 1.67 1.81 1paqA1 ARG 595 HG3 0.14 -0.08 0.04 -0.04 1.67 1.74 1paqA1 ARG 595 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 1paqA1 ARG 595 HD3 0.26 -0.02 -0.03 -0.04 3.22 3.39 1paqA1 VAL 596 H 0.30 0.48 -0.24 -0.55 8.24 8.22 1paqA1 VAL 596 HA 0.38 0.05 0.34 -0.75 4.13 4.14 1paqA1 VAL 596 HB 0.43 0.11 0.09 -0.04 2.12 2.70 1paqA1 VAL 596 HG13 0.20 -0.05 -0.23 -0.04 0.97 0.85 1paqA1 VAL 596 HG23 0.34 0.08 -0.08 -0.04 0.95 1.25 1paqA1 TYR 597 H 0.51 0.60 -0.18 -0.55 8.29 8.67 1paqA1 TYR 597 HA 0.33 -0.09 0.38 -0.75 4.56 4.42 1paqA1 TYR 597 HB2 -0.19 0.08 0.17 -0.04 3.06 3.08 1paqA1 TYR 597 HB3 0.01 0.16 0.24 -0.04 2.98 3.35 1paqA1 TYR 597 HD2 -0.69 -0.05 -0.08 -0.04 7.15 6.29 1paqA1 TYR 597 HE2 -0.17 0.04 -0.02 -0.04 6.85 6.65 1paqA1 HIS 598 H 0.31 0.78 -0.06 -0.55 8.41 8.89 1paqA1 HIS 598 HA -0.03 -0.03 0.35 -0.75 4.63 4.17 1paqA1 HIS 598 HB2 0.01 0.09 0.11 -0.04 3.26 3.44 1paqA1 HIS 598 HB3 -0.14 0.10 0.10 -0.04 3.20 3.22 1paqA1 HIS 598 HD2 -0.05 -0.05 0.05 -0.04 6.97 6.87 1paqA1 HIS 598 HE1 -0.10 -0.01 -0.02 -0.04 7.75 7.58 1paqA1 PHE 599 H 0.20 0.57 -0.23 -0.55 8.34 8.33 1paqA1 PHE 599 HA -0.09 -0.02 0.34 -0.75 4.62 4.10 1paqA1 PHE 599 HB2 0.07 0.19 0.19 -0.04 3.15 3.56 1paqA1 PHE 599 HB3 0.02 -0.10 -0.06 -0.04 3.06 2.88 1paqA1 PHE 599 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1paqA1 PHE 599 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 1paqA1 PHE 599 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1paqA1 ILE 600 H 0.15 0.49 -0.19 -0.55 8.25 8.15 1paqA1 ILE 600 HA 0.06 0.22 0.60 -0.75 4.18 4.31 1paqA1 ILE 600 HB 0.01 0.08 0.18 -0.04 1.89 2.12 1paqA1 ILE 600 HG12 0.10 -0.00 -0.21 -0.04 1.49 1.33 1paqA1 ILE 600 HG13 0.19 0.35 0.05 -0.04 1.21 1.76 1paqA1 ILE 600 HG23 0.04 -0.05 -0.04 -0.04 0.93 0.84 1paqA1 ILE 600 HD13 0.22 -0.05 -0.03 -0.04 0.88 0.98 1paqA1 ALA 601 H -0.22 0.77 0.13 -0.55 8.40 8.54 1paqA1 ALA 601 HA -0.14 -0.02 0.41 -0.75 4.34 3.84 1paqA1 ALA 601 HB3 -0.31 0.00 0.09 -0.04 1.41 1.16 1paqA1 THR 602 H -0.06 0.46 -0.35 -0.55 8.28 7.77 1paqA1 THR 602 HA -0.03 0.12 0.71 -0.75 4.39 4.44 1paqA1 THR 602 HB -0.09 -0.05 0.14 -0.04 4.32 4.27 1paqA1 THR 602 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 1paqA1 GLN 603 H -0.02 0.51 -0.42 -0.55 8.47 7.99 1paqA1 GLN 603 HA 0.01 0.04 0.32 -0.75 4.36 3.98 1paqA1 GLN 603 HB2 -0.00 0.15 -0.18 -0.04 2.15 2.08 1paqA1 GLN 603 HB3 0.00 -0.09 0.19 -0.04 2.02 2.08 1paqA1 GLN 603 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1paqA1 GLN 603 HG3 -0.01 0.11 -0.13 -0.04 2.39 2.32 1paqA1 GLN 603 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 1paqA1 GLN 603 HE22 0.00 -0.03 0.01 -0.04 7.69 7.62 1paqA1 THR 604 H 0.04 0.42 -0.13 -0.55 8.28 8.06 1paqA1 THR 604 HA 0.04 0.10 0.62 -0.75 4.39 4.40 1paqA1 THR 604 HB 0.27 0.02 0.08 -0.04 4.32 4.64 1paqA1 THR 604 HG23 0.16 -0.02 0.02 -0.04 1.22 1.34 1paqA1 LEU 605 H 0.09 0.40 -0.02 -0.55 8.37 8.29 1paqA1 LEU 605 HA 0.01 0.06 0.49 -0.75 4.35 4.15 1paqA1 LEU 605 HB2 -0.01 -0.02 -0.16 -0.04 1.64 1.40 1paqA1 LEU 605 HB3 -0.08 -0.09 -0.13 -0.04 1.64 1.30 1paqA1 LEU 605 HG -0.01 0.13 -0.38 -0.04 1.64 1.34 1paqA1 LEU 605 HD13 -0.59 -0.01 -0.15 -0.04 0.93 0.14 1paqA1 LEU 605 HD23 -0.06 -0.01 0.08 -0.04 0.89 0.86 1paqA1 GLY 606 H -0.01 0.08 0.07 -0.55 8.43 8.02 1paqA1 GLY 606 HA2 0.02 0.20 0.46 -0.51 4.01 4.18 1paqA1 GLY 606 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 1paqA1 PRO 607 HA 0.04 0.14 0.37 -0.51 4.44 4.48 1paqA1 PRO 607 HB2 0.01 -0.11 0.16 -0.04 2.28 2.29 1paqA1 PRO 607 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1paqA1 PRO 607 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 1paqA1 PRO 607 HG3 0.05 0.09 0.11 -0.04 2.03 2.24 1paqA1 PRO 607 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1paqA1 PRO 607 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 1paqA1 LYS 608 H -0.02 0.15 -0.03 -0.55 8.42 7.97 1paqA1 LYS 608 HA -0.07 0.06 0.33 -0.75 4.32 3.88 1paqA1 LYS 608 HB2 -0.03 0.02 0.09 -0.04 1.87 1.92 1paqA1 LYS 608 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 1paqA1 LYS 608 HG2 -0.07 0.03 -0.24 -0.04 1.46 1.13 1paqA1 LYS 608 HG3 -0.10 -0.00 0.01 -0.04 1.46 1.33 1paqA1 LYS 608 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1paqA1 LYS 608 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.58 1paqA1 LYS 608 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 1paqA1 LYS 608 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.81 1paqA1 ASP 609 H -0.03 0.04 -0.29 -0.55 8.40 7.56 1paqA1 ASP 609 HA -0.06 0.04 0.33 -0.75 4.63 4.18 1paqA1 ASP 609 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.64 1paqA1 ASP 609 HB3 -0.07 0.09 -0.03 -0.04 2.70 2.65 1paqA1 ALA 610 H -0.04 0.66 -0.28 -0.55 8.40 8.19 1paqA1 ALA 610 HA -0.23 0.02 0.35 -0.75 4.34 3.73 1paqA1 ALA 610 HB3 0.08 0.04 0.00 -0.04 1.41 1.48 1paqA1 VAL 611 H -0.02 0.53 -0.06 -0.55 8.24 8.14 1paqA1 VAL 611 HA 0.17 0.01 0.40 -0.75 4.13 3.96 1paqA1 VAL 611 HB -0.11 0.08 0.13 -0.04 2.12 2.19 1paqA1 VAL 611 HG13 -0.31 -0.03 -0.25 -0.04 0.97 0.34 1paqA1 VAL 611 HG23 -0.12 0.02 0.03 -0.04 0.95 0.84 1paqA1 VAL 612 H -0.05 0.66 -0.06 -0.55 8.24 8.25 1paqA1 VAL 612 HA -0.00 -0.05 0.34 -0.75 4.13 3.66 1paqA1 VAL 612 HB -0.06 0.09 0.11 -0.04 2.12 2.22 1paqA1 VAL 612 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 1paqA1 VAL 612 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.84 1paqA1 LYS 613 H -0.07 0.69 -0.14 -0.55 8.42 8.34 1paqA1 LYS 613 HA -0.06 -0.02 0.35 -0.75 4.32 3.83 1paqA1 LYS 613 HB2 -0.21 0.12 0.13 -0.04 1.87 1.87 1paqA1 LYS 613 HB3 -0.29 0.08 0.08 -0.04 1.79 1.62 1paqA1 LYS 613 HG2 -0.13 -0.05 0.04 -0.04 1.46 1.28 1paqA1 LYS 613 HG3 -0.35 -0.02 -0.02 -0.04 1.46 1.02 1paqA1 LYS 613 HD2 -0.19 0.02 -0.17 -0.04 1.69 1.31 1paqA1 LYS 613 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.51 1paqA1 LYS 613 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.87 1paqA1 LYS 613 HE3 0.11 0.03 -0.03 -0.04 2.99 3.06 1paqA1 VAL 614 H 0.06 0.45 -0.23 -0.55 8.24 7.98 1paqA1 VAL 614 HA 0.20 0.11 0.58 -0.75 4.13 4.27 1paqA1 VAL 614 HB 0.22 0.01 0.16 -0.04 2.12 2.48 1paqA1 VAL 614 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1paqA1 VAL 614 HG23 0.19 0.03 -0.06 -0.04 0.95 1.07 1paqA1 PHE 615 H 0.39 0.75 0.16 -0.55 8.34 9.09 1paqA1 PHE 615 HA 0.05 -0.05 0.47 -0.75 4.62 4.34 1paqA1 PHE 615 HB2 -0.02 0.13 0.08 -0.04 3.15 3.30 1paqA1 PHE 615 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 1paqA1 PHE 615 HD2 0.10 0.09 0.07 -0.04 7.28 7.50 1paqA1 PHE 615 HE2 0.19 0.01 -0.06 -0.04 7.38 7.48 1paqA1 PHE 615 HZ 0.12 0.02 -0.04 -0.04 7.32 7.38 1paqA1 ASN 616 H 0.08 0.54 -0.06 -0.55 8.53 8.55 1paqA1 ASN 616 HA 0.00 -0.00 0.31 -0.75 4.76 4.31 1paqA1 ASN 616 HB2 -0.02 0.52 0.15 -0.04 2.88 3.49 1paqA1 ASN 616 HB3 -0.05 -0.02 -0.08 -0.04 2.79 2.59 1paqA1 ASN 616 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1paqA1 ASN 616 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 1paqA1 GLN 617 H -0.08 0.23 -0.53 -0.55 8.47 7.55 1paqA1 GLN 617 HA -0.31 0.11 0.72 -0.75 4.36 4.12 1paqA1 GLN 617 HB2 -0.24 -0.00 0.06 -0.04 2.15 1.93 1paqA1 GLN 617 HB3 -0.33 0.12 0.19 -0.04 2.02 1.96 1paqA1 GLN 617 HG2 -1.79 -0.01 -0.22 -0.04 2.40 0.33 1paqA1 GLN 617 HG3 -0.61 -0.07 0.02 -0.04 2.39 1.69 1paqA1 GLN 617 HE21 0.06 0.00 -0.04 -0.04 6.97 6.96 1paqA1 GLN 617 HE22 -0.42 -0.02 -0.06 -0.04 7.69 7.15 1paqA1 TRP 618 H -0.09 0.65 0.19 -0.55 7.97 8.18 1paqA1 TRP 618 HA -0.16 0.11 0.71 -0.75 4.62 4.53 1paqA1 TRP 618 HB2 -0.26 0.09 0.06 -0.04 3.23 3.08 1paqA1 TRP 618 HB3 -0.24 -0.07 0.06 -0.04 3.23 2.94 1paqA1 TRP 618 HD1 -0.08 0.08 0.11 -0.04 7.22 7.29 1paqA1 TRP 618 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 1paqA1 TRP 618 HE3 -0.10 -0.12 0.02 -0.04 7.59 7.34 1paqA1 TRP 618 HZ2 -0.03 0.00 -0.07 -0.04 7.44 7.30 1paqA1 TRP 618 HZ3 -0.01 -0.16 -0.12 -0.04 7.13 6.81 1paqA1 TRP 618 HH2 0.03 0.39 -0.03 -0.04 7.19 7.54 1paqA1 GLY 619 H -0.10 0.66 0.03 -0.55 8.43 8.47 1paqA1 GLY 619 HA2 -0.70 -0.01 0.37 -0.51 4.01 3.16 1paqA1 GLY 619 HA3 0.00 0.09 0.30 -0.51 4.01 3.90 1paqA1 LEU 620 H -0.15 0.29 -0.65 -0.55 8.37 7.32 1paqA1 LEU 620 HA -0.02 0.05 0.38 -0.75 4.35 4.01 1paqA1 LEU 620 HB2 -0.14 0.13 0.04 -0.04 1.64 1.63 1paqA1 LEU 620 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 1paqA1 LEU 620 HG -0.10 0.12 -0.01 -0.04 1.64 1.62 1paqA1 LEU 620 HD13 -0.12 0.00 0.07 -0.04 0.93 0.85 1paqA1 LEU 620 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.83 1paqA1 LEU 621 H -0.17 0.62 -0.33 -0.55 8.37 7.95 1paqA1 LEU 621 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1paqA1 LEU 621 HB2 -0.25 0.14 0.05 -0.04 1.64 1.54 1paqA1 LEU 621 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.50 1paqA1 LEU 621 HG 0.24 0.03 0.08 -0.04 1.64 1.95 1paqA1 LEU 621 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 1paqA1 LEU 621 HD23 0.18 -0.03 -0.03 -0.04 0.89 0.97 1paqA1 PHE 622 H -0.27 0.44 -0.41 -0.55 8.34 7.55 1paqA1 PHE 622 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1paqA1 PHE 622 HB2 0.08 0.17 0.08 -0.04 3.15 3.44 1paqA1 PHE 622 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.98 1paqA1 PHE 622 HD2 0.07 -0.00 -0.03 -0.04 7.28 7.28 1paqA1 PHE 622 HE2 0.16 -0.04 -0.08 -0.04 7.38 7.38 1paqA1 PHE 622 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.16 1paqA1 LYS 623 H 0.12 0.37 -0.22 -0.55 8.42 8.13 1paqA1 LYS 623 HA 0.18 0.08 0.42 -0.75 4.32 4.25 1paqA1 LYS 623 HB2 0.09 -0.03 0.16 -0.04 1.87 2.05 1paqA1 LYS 623 HB3 0.11 0.01 0.14 -0.04 1.79 2.00 1paqA1 LYS 623 HG2 0.05 0.38 0.15 -0.04 1.46 2.00 1paqA1 LYS 623 HG3 0.05 -0.05 -0.11 -0.04 1.46 1.31 1paqA1 LYS 623 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1paqA1 LYS 623 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 1paqA1 LYS 623 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1paqA1 LYS 623 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 1paqA1 ARG 624 H 0.04 0.38 -0.65 -0.55 8.46 7.68 1paqA1 ARG 624 HA 0.00 0.18 0.87 -0.75 4.34 4.63 1paqA1 ARG 624 HB2 0.09 0.05 0.04 -0.04 1.90 2.04 1paqA1 ARG 624 HB3 0.18 -0.04 0.18 -0.04 1.80 2.08 1paqA1 ARG 624 HG2 0.17 0.00 0.02 -0.04 1.67 1.83 1paqA1 ARG 624 HG3 0.09 0.02 -0.23 -0.04 1.67 1.51 1paqA1 ARG 624 HD2 0.11 -0.02 -0.00 -0.04 3.22 3.27 1paqA1 ARG 624 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.22 1paqA1 GLN 625 H -0.26 0.52 -0.11 -0.55 8.47 8.07 1paqA1 GLN 625 HA 0.09 0.10 0.74 -0.75 4.36 4.54 1paqA1 GLN 625 HB2 0.11 0.05 0.05 -0.04 2.15 2.32 1paqA1 GLN 625 HB3 0.15 -0.09 0.11 -0.04 2.02 2.14 1paqA1 GLN 625 HG2 0.26 0.01 -0.08 -0.04 2.40 2.55 1paqA1 GLN 625 HG3 0.16 0.28 -0.32 -0.04 2.39 2.46 1paqA1 GLN 625 HE21 0.14 -0.03 -0.12 -0.04 6.97 6.92 1paqA1 GLN 625 HE22 0.16 0.01 -0.12 -0.04 7.69 7.70 1paqA1 ALA 626 H -0.86 0.28 -0.03 -0.55 8.40 7.24 1paqA1 ALA 626 HA -0.62 -0.04 0.63 -0.75 4.34 3.57 1paqA1 ALA 626 HB3 -1.01 0.03 -0.16 -0.04 1.41 0.24 1paqA1 PHE 627 H -0.27 -0.02 0.13 -0.55 8.34 7.62 1paqA1 PHE 627 HA -0.01 0.35 0.99 -0.75 4.62 5.20 1paqA1 PHE 627 HB2 -0.09 -0.06 -0.00 -0.04 3.15 2.95 1paqA1 PHE 627 HB3 -0.05 0.04 0.09 -0.04 3.06 3.10 1paqA1 PHE 627 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.99 1paqA1 PHE 627 HE2 -0.90 0.03 -0.13 -0.04 7.38 6.33 1paqA1 PHE 627 HZ -0.44 0.21 -0.23 -0.04 7.32 6.81 1paqA1 ASP 628 H -0.01 -0.02 0.15 -0.55 8.40 7.98 1paqA1 ASP 628 HA 0.14 0.34 0.80 -0.75 4.63 5.17 1paqA1 ASP 628 HB2 0.08 -0.05 0.20 -0.04 2.71 2.90 1paqA1 ASP 628 HB3 0.09 0.15 -0.06 -0.04 2.70 2.85 1paqA1 GLU 629 H 0.11 0.22 0.15 -0.55 8.60 8.54 1paqA1 GLU 629 HA 0.20 0.12 0.38 -0.75 4.29 4.24 1paqA1 GLU 629 HB2 0.09 0.06 0.16 -0.04 2.09 2.36 1paqA1 GLU 629 HB3 0.09 -0.03 0.14 -0.04 1.99 2.15 1paqA1 GLU 629 HG2 0.10 0.04 -0.12 -0.04 2.34 2.33 1paqA1 GLU 629 HG3 0.10 -0.02 0.04 -0.04 2.34 2.42 1paqA1 GLU 630 H 0.08 0.13 -0.04 -0.55 8.60 8.22 1paqA1 GLU 630 HA 0.10 0.14 0.42 -0.75 4.29 4.20 1paqA1 GLU 630 HB2 0.06 0.07 0.03 -0.04 2.09 2.21 1paqA1 GLU 630 HB3 0.06 0.07 0.09 -0.04 1.99 2.16 1paqA1 GLU 630 HG2 0.06 -0.09 0.05 -0.04 2.34 2.32 1paqA1 GLU 630 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.28 1paqA1 GLU 631 H 0.04 0.08 -0.36 -0.55 8.60 7.81 1paqA1 GLU 631 HA -0.00 0.09 0.46 -0.75 4.29 4.08 1paqA1 GLU 631 HB2 -0.15 -0.04 0.18 -0.04 2.09 2.03 1paqA1 GLU 631 HB3 -0.21 0.13 0.14 -0.04 1.99 2.01 1paqA1 GLU 631 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1paqA1 GLU 631 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 1paqA1 TYR 632 H 0.10 0.37 -0.22 -0.55 8.29 7.99 1paqA1 TYR 632 HA -0.07 0.10 0.53 -0.75 4.56 4.37 1paqA1 TYR 632 HB2 0.00 0.05 0.12 -0.04 3.06 3.20 1paqA1 TYR 632 HB3 -0.02 -0.03 -0.05 -0.04 2.98 2.84 1paqA1 TYR 632 HD2 -0.04 -0.05 -0.19 -0.04 7.15 6.84 1paqA1 TYR 632 HE2 -0.03 -0.01 -0.19 -0.04 6.85 6.58 1paqA1 ILE 633 H 0.15 0.32 -0.09 -0.55 8.25 8.08 1paqA1 ILE 633 HA 0.25 0.04 0.41 -0.75 4.18 4.13 1paqA1 ILE 633 HB 0.15 0.01 0.20 -0.04 1.89 2.20 1paqA1 ILE 633 HG12 0.28 0.01 -0.03 -0.04 1.49 1.71 1paqA1 ILE 633 HG13 0.18 0.13 -0.01 -0.04 1.21 1.46 1paqA1 ILE 633 HG23 0.28 0.00 -0.12 -0.04 0.93 1.05 1paqA1 ILE 633 HD13 0.13 -0.03 -0.15 -0.04 0.88 0.78 1paqA1 ASP 634 H 0.08 0.58 -0.10 -0.55 8.40 8.42 1paqA1 ASP 634 HA 0.12 0.02 0.36 -0.75 4.63 4.37 1paqA1 ASP 634 HB2 0.10 -0.02 0.10 -0.04 2.71 2.84 1paqA1 ASP 634 HB3 0.05 0.07 0.14 -0.04 2.70 2.92 1paqA1 LEU 635 H -0.04 0.31 -0.45 -0.55 8.37 7.64 1paqA1 LEU 635 HA -0.18 -0.05 0.20 -0.75 4.35 3.57 1paqA1 LEU 635 HB2 -0.19 0.19 0.22 -0.04 1.64 1.82 1paqA1 LEU 635 HB3 -0.12 0.21 0.13 -0.04 1.64 1.82 1paqA1 LEU 635 HG -0.30 0.00 -0.01 -0.04 1.64 1.29 1paqA1 LEU 635 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.47 1paqA1 LEU 635 HD23 -0.70 -0.02 0.03 -0.04 0.89 0.15 1paqA1 ASN 637 HA 0.40 -0.11 0.30 -0.75 4.76 4.60 1paqA1 ASN 637 HB2 0.15 0.07 0.11 -0.04 2.88 3.17 1paqA1 ASN 637 HB3 0.12 -0.09 -0.05 -0.04 2.79 2.73 1paqA1 ASN 637 HD21 0.15 -0.01 -0.09 -0.04 7.03 7.04 1paqA1 ASN 637 HD22 0.15 -0.08 -0.09 -0.04 7.74 7.68 1paqA1 ILE 638 H 0.03 0.70 -0.65 -0.55 8.25 7.78 1paqA1 ILE 638 HA 0.06 -0.05 0.42 -0.75 4.18 3.85 1paqA1 ILE 638 HB -0.06 0.16 0.11 -0.04 1.89 2.06 1paqA1 ILE 638 HG12 0.02 -0.11 -0.01 -0.04 1.49 1.34 1paqA1 ILE 638 HG13 0.04 0.32 0.02 -0.04 1.21 1.54 1paqA1 ILE 638 HG23 -0.00 -0.05 -0.15 -0.04 0.93 0.69 1paqA1 ILE 638 HD13 -0.16 -0.06 -0.13 -0.04 0.88 0.49 1paqA1 ILE 639 H -0.04 0.55 0.18 -0.55 8.25 8.39 1paqA1 ILE 639 HA 0.07 -0.02 0.22 -0.75 4.18 3.70 1paqA1 ILE 639 HB -0.10 0.10 -0.03 -0.04 1.89 1.82 1paqA1 ILE 639 HG12 0.09 -0.08 0.01 -0.04 1.49 1.47 1paqA1 ILE 639 HG13 -0.12 0.27 0.09 -0.04 1.21 1.41 1paqA1 ILE 639 HG23 -0.04 -0.03 0.01 -0.04 0.93 0.83 1paqA1 ILE 639 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.67 1paqA1 GLU 641 HA 0.31 -0.13 0.36 -0.75 4.29 4.07 1paqA1 GLU 641 HB2 0.10 0.13 0.18 -0.04 2.09 2.46 1paqA1 GLU 641 HB3 0.15 -0.09 -0.05 -0.04 1.99 1.95 1paqA1 GLU 641 HG2 0.24 -0.10 0.04 -0.04 2.34 2.48 1paqA1 GLU 641 HG3 -0.05 0.03 0.11 -0.04 2.34 2.39 1paqA1 LYS 642 H 0.11 1.03 -0.39 -0.55 8.42 8.62 1paqA1 LYS 642 HA 0.11 -0.02 0.44 -0.75 4.32 4.09 1paqA1 LYS 642 HB2 0.12 0.12 0.02 -0.04 1.87 2.09 1paqA1 LYS 642 HB3 0.12 -0.08 -0.04 -0.04 1.79 1.75 1paqA1 LYS 642 HG2 0.07 0.16 0.02 -0.04 1.46 1.66 1paqA1 LYS 642 HG3 0.07 -0.06 -0.08 -0.04 1.46 1.34 1paqA1 LYS 642 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1paqA1 LYS 642 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 1paqA1 LYS 642 HE2 0.06 0.02 -0.04 -0.04 2.99 2.98 1paqA1 LYS 642 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1paqA1 ILE 643 H 0.16 0.58 0.23 -0.55 8.25 8.67 1paqA1 ILE 643 HA 0.43 0.05 0.47 -0.75 4.18 4.37 1paqA1 ILE 643 HB 0.15 0.06 0.08 -0.04 1.89 2.13 1paqA1 ILE 643 HG12 -0.04 -0.08 0.01 -0.04 1.49 1.34 1paqA1 ILE 643 HG13 0.09 0.31 0.09 -0.04 1.21 1.67 1paqA1 ILE 643 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.89 1paqA1 ILE 643 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.62 1paqA1 VAL 644 H 0.21 0.22 -0.15 -0.55 8.24 7.98 1paqA1 VAL 644 HA 0.17 -0.03 0.40 -0.75 4.13 3.92 1paqA1 VAL 644 HB 0.22 0.22 0.16 -0.04 2.12 2.68 1paqA1 VAL 644 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1paqA1 VAL 644 HG23 0.30 -0.03 0.06 -0.04 0.95 1.24 1paqA1 GLU 645 H 0.13 0.47 -0.16 -0.55 8.60 8.50 1paqA1 GLU 645 HA 0.04 0.01 0.39 -0.75 4.29 3.97 1paqA1 GLU 645 HB2 0.09 0.10 0.11 -0.04 2.09 2.34 1paqA1 GLU 645 HB3 0.06 0.09 0.10 -0.04 1.99 2.19 1paqA1 GLU 645 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 1paqA1 GLU 645 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 1paqA1 GLN 646 H 0.08 0.48 -0.24 -0.55 8.47 8.25 1paqA1 GLN 646 HA -0.22 0.02 0.45 -0.75 4.36 3.86 1paqA1 GLN 646 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1paqA1 GLN 646 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 1paqA1 GLN 646 HG2 -0.77 -0.05 -0.05 -0.04 2.40 1.48 1paqA1 GLN 646 HG3 -1.09 0.01 -0.01 -0.04 2.39 1.26 1paqA1 GLN 646 HE21 -0.33 -0.03 0.02 -0.04 6.97 6.60 1paqA1 GLN 646 HE22 -1.22 -0.01 0.04 -0.04 7.69 6.46 1paqA1 SER 647 H 0.05 0.23 -0.52 -0.55 8.46 7.67 1paqA1 SER 647 HA 0.10 -0.00 0.39 -0.75 4.49 4.22 1paqA1 SER 647 HB2 0.03 -0.09 0.11 -0.04 3.95 3.96 1paqA1 SER 647 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.92 1paqA1 PHE 648 H 0.41 0.10 0.04 -0.55 8.34 8.34 1paqA1 PHE 648 HA 0.27 0.16 0.51 -0.75 4.62 4.81 1paqA1 PHE 648 HB2 0.12 -0.08 -0.03 -0.04 3.15 3.12 1paqA1 PHE 648 HB3 0.12 -0.17 0.01 -0.04 3.06 2.98 1paqA1 PHE 648 HD2 0.15 0.04 0.02 -0.04 7.28 7.45 1paqA1 PHE 648 HE2 0.19 0.01 -0.09 -0.04 7.38 7.45 1paqA1 PHE 648 HZ 0.22 0.23 0.07 -0.04 7.32 7.79 1paqA1 ASP 649 H 0.23 0.11 0.12 -0.55 8.40 8.32 1paqA1 ASP 649 HA 0.12 0.24 0.60 -0.75 4.63 4.83 1paqA1 ASP 649 HB2 0.10 -0.06 0.10 -0.04 2.71 2.81 1paqA1 ASP 649 HB3 0.07 0.00 0.06 -0.04 2.70 2.80 1paqA1 LYS 650 H 0.16 0.04 -0.19 -0.55 8.42 7.87 1paqA1 LYS 650 HA 0.07 0.29 0.83 -0.75 4.32 4.76 1paqA1 LYS 650 HB2 0.04 -0.17 0.21 -0.04 1.87 1.92 1paqA1 LYS 650 HB3 0.05 0.15 0.04 -0.04 1.79 1.99 1paqA1 LYS 650 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 1paqA1 LYS 650 HG3 0.07 0.05 -0.03 -0.04 1.46 1.52 1paqA1 LYS 650 HD2 0.08 0.00 -0.22 -0.04 1.69 1.50 1paqA1 LYS 650 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1paqA1 LYS 650 HE2 0.10 0.06 -0.04 -0.04 2.99 3.07 1paqA1 LYS 650 HE3 0.09 0.05 0.03 -0.04 2.99 3.11 1paqA1 PRO 651 HA 0.10 0.04 0.30 -0.51 4.44 4.37 1paqA1 PRO 651 HB2 0.12 -0.05 -0.14 -0.04 2.28 2.16 1paqA1 PRO 651 HB3 0.15 0.05 -0.04 -0.04 2.02 2.15 1paqA1 PRO 651 HG2 0.13 0.09 -0.03 -0.04 2.03 2.18 1paqA1 PRO 651 HG3 0.20 0.11 -0.03 -0.04 2.03 2.28 1paqA1 PRO 651 HD2 0.10 0.13 -0.13 -0.04 3.68 3.74 1paqA1 PRO 651 HD3 0.14 0.21 -0.88 -0.04 3.65 3.08 1paqA1 ASP 652 H 0.08 0.16 -0.41 -0.55 8.40 7.67 1paqA1 ASP 652 HA 0.09 0.35 0.50 -0.75 4.63 4.83 1paqA1 ASP 652 HB2 0.04 -0.27 0.04 -0.04 2.71 2.47 1paqA1 ASP 652 HB3 0.07 0.42 0.14 -0.04 2.70 3.29 1paqA1 LEU 653 H 0.04 0.43 -0.09 -0.55 8.37 8.20 1paqA1 LEU 653 HA 0.09 0.05 0.50 -0.75 4.35 4.24 1paqA1 LEU 653 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 1paqA1 LEU 653 HB3 0.02 0.08 0.12 -0.04 1.64 1.82 1paqA1 LEU 653 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 1paqA1 LEU 653 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 1paqA1 LEU 653 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1paqA1 ILE 654 H -0.05 0.34 -0.16 -0.55 8.25 7.84 1paqA1 ILE 654 HA -0.19 0.03 0.37 -0.75 4.18 3.63 1paqA1 ILE 654 HB -0.25 0.11 0.09 -0.04 1.89 1.80 1paqA1 ILE 654 HG12 -0.11 -0.02 -0.12 -0.04 1.49 1.20 1paqA1 ILE 654 HG13 -0.54 0.01 -0.08 -0.04 1.21 0.55 1paqA1 ILE 654 HG23 -0.68 0.02 -0.10 -0.04 0.93 0.13 1paqA1 ILE 654 HD13 -0.23 0.00 -0.07 -0.04 0.88 0.54 1paqA1 LEU 655 H -0.04 0.58 -0.06 -0.55 8.37 8.31 1paqA1 LEU 655 HA -0.14 0.05 0.44 -0.75 4.35 3.95 1paqA1 LEU 655 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 1paqA1 LEU 655 HB3 0.09 0.12 0.13 -0.04 1.64 1.95 1paqA1 LEU 655 HG 0.17 0.03 -0.09 -0.04 1.64 1.72 1paqA1 LEU 655 HD13 0.25 0.01 -0.16 -0.04 0.93 0.99 1paqA1 LEU 655 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.81 1paqA1 PHE 656 H 0.07 0.45 -0.18 -0.55 8.34 8.13 1paqA1 PHE 656 HA -0.27 0.04 0.45 -0.75 4.62 4.08 1paqA1 PHE 656 HB2 -0.11 -0.10 0.07 -0.04 3.15 2.97 1paqA1 PHE 656 HB3 -0.15 0.08 0.18 -0.04 3.06 3.14 1paqA1 PHE 656 HD2 -0.31 -0.01 -0.04 -0.04 7.28 6.87 1paqA1 PHE 656 HE2 -0.58 0.00 -0.06 -0.04 7.38 6.70 1paqA1 PHE 656 HZ -0.21 0.03 -0.06 -0.04 7.32 7.04 1paqA1 SER 657 H -0.21 0.53 -0.18 -0.55 8.46 8.05 1paqA1 SER 657 HA -0.66 0.03 0.43 -0.75 4.49 3.54 1paqA1 SER 657 HB2 -0.25 0.09 0.14 -0.04 3.95 3.89 1paqA1 SER 657 HB3 -0.24 -0.05 0.04 -0.04 3.93 3.64 1paqA1 ALA 658 H -0.40 0.55 -0.13 -0.55 8.40 7.87 1paqA1 ALA 658 HA -0.73 0.01 0.37 -0.75 4.34 3.24 1paqA1 ALA 658 HB3 -0.76 0.03 0.09 -0.04 1.41 0.72 1paqA1 LEU 659 H -0.39 0.53 -0.17 -0.55 8.37 7.80 1paqA1 LEU 659 HA -0.19 0.03 0.39 -0.75 4.35 3.83 1paqA1 LEU 659 HB2 -0.45 0.08 0.11 -0.04 1.64 1.34 1paqA1 LEU 659 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 1paqA1 LEU 659 HG -0.23 0.10 0.08 -0.04 1.64 1.55 1paqA1 LEU 659 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.76 1paqA1 LEU 659 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.46 1paqA1 VAL 660 H -0.78 0.47 -0.29 -0.55 8.24 7.10 1paqA1 VAL 660 HA -0.53 0.01 0.38 -0.75 4.13 3.25 1paqA1 VAL 660 HB -0.80 0.10 0.15 -0.04 2.12 1.54 1paqA1 VAL 660 HG13 -0.27 -0.02 -0.16 -0.04 0.97 0.48 1paqA1 VAL 660 HG23 -1.73 0.03 0.03 -0.04 0.95 -0.76 1paqA1 SER 661 H -0.30 0.56 -0.19 -0.55 8.46 7.98 1paqA1 SER 661 HA -0.07 0.02 0.38 -0.75 4.49 4.06 1paqA1 SER 661 HB2 -0.11 -0.01 0.04 -0.04 3.95 3.83 1paqA1 SER 661 HB3 -0.10 0.15 0.10 -0.04 3.93 4.05 1paqA1 LEU 662 H -0.04 0.48 -0.20 -0.55 8.37 8.07 1paqA1 LEU 662 HA 0.09 0.05 0.31 -0.75 4.35 4.04 1paqA1 LEU 662 HB2 0.05 0.14 0.10 -0.04 1.64 1.90 1paqA1 LEU 662 HB3 0.11 -0.10 -0.07 -0.04 1.64 1.55 1paqA1 LEU 662 HG 0.12 0.23 0.05 -0.04 1.64 2.00 1paqA1 LEU 662 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.94 1paqA1 LEU 662 HD23 0.38 -0.01 -0.05 -0.04 0.89 1.17 1paqA1 TYR 663 H 0.15 0.57 -0.21 -0.55 8.29 8.24 1paqA1 TYR 663 HA 0.06 0.15 0.45 -0.75 4.56 4.46 1paqA1 TYR 663 HB2 0.37 0.01 0.06 -0.04 3.06 3.46 1paqA1 TYR 663 HB3 0.15 0.12 0.17 -0.04 2.98 3.38 1paqA1 TYR 663 HD2 0.14 0.02 -0.15 -0.04 7.15 7.13 1paqA1 TYR 663 HE2 0.01 -0.10 -0.03 -0.04 6.85 6.69 1paqA1 ASP 664 H 0.12 0.65 -0.13 -0.55 8.40 8.49 1paqA1 ASP 664 HA -0.01 0.00 0.48 -0.75 4.63 4.35 1paqA1 ASP 664 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1paqA1 ASP 664 HB3 0.01 -0.06 0.05 -0.04 2.70 2.65 1paqA1 ASN 665 H -0.00 0.37 -0.35 -0.55 8.53 8.00 1paqA1 ASN 665 HA -0.04 0.12 0.73 -0.75 4.76 4.83 1paqA1 ASN 665 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 1paqA1 ASN 665 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.80 1paqA1 ASN 665 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.91 1paqA1 ASN 665 HD22 0.01 0.04 -0.14 -0.04 7.74 7.62 1paqA1 ASP 666 H -0.11 0.36 -0.49 -0.55 8.40 7.62 1paqA1 ASP 666 HA -0.16 0.09 0.28 -0.75 4.63 4.09 1paqA1 ASP 666 HB2 -0.07 0.16 -0.38 -0.04 2.71 2.38 1paqA1 ASP 666 HB3 -0.07 -0.07 0.19 -0.04 2.70 2.70 1paqA1 ILE 667 H -0.01 0.49 -0.19 -0.55 8.25 8.00 1paqA1 ILE 667 HA 0.01 0.10 0.52 -0.75 4.18 4.07 1paqA1 ILE 667 HB 0.11 -0.07 -0.01 -0.04 1.89 1.87 1paqA1 ILE 667 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 1paqA1 ILE 667 HG13 0.04 0.07 -0.17 -0.04 1.21 1.11 1paqA1 ILE 667 HG23 0.26 -0.01 -0.10 -0.04 0.93 1.04 1paqA1 ILE 667 HD13 0.10 0.02 -0.24 -0.04 0.88 0.72 1paqA1 ILE 668 H -0.01 0.26 -0.20 -0.55 8.25 7.75 1paqA1 ILE 668 HA -0.21 0.15 0.74 -0.75 4.18 4.10 1paqA1 ILE 668 HB 0.00 -0.03 -0.10 -0.04 1.89 1.72 1paqA1 ILE 668 HG12 0.10 -0.09 -0.33 -0.04 1.49 1.13 1paqA1 ILE 668 HG13 0.23 -0.01 -0.21 -0.04 1.21 1.18 1paqA1 ILE 668 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 1paqA1 ILE 668 HD13 0.10 0.07 -0.07 -0.04 0.88 0.94 1paqA1 GLU 669 H -0.12 0.10 0.09 -0.55 8.60 8.12 1paqA1 GLU 669 HA -0.04 0.30 0.84 -0.75 4.29 4.63 1paqA1 GLU 669 HB2 -0.08 -0.10 0.07 -0.04 2.09 1.94 1paqA1 GLU 669 HB3 -0.11 0.18 -0.03 -0.04 1.99 1.98 1paqA1 GLU 669 HG2 -0.10 0.12 -0.05 -0.04 2.34 2.27 1paqA1 GLU 669 HG3 -0.15 0.03 -0.04 -0.04 2.34 2.13 1paqA1 GLU 670 H -0.03 0.25 0.11 -0.55 8.60 8.38 1paqA1 GLU 670 HA -0.47 0.09 0.28 -0.75 4.29 3.43 1paqA1 GLU 670 HB2 -0.27 0.04 -0.09 -0.04 2.09 1.73 1paqA1 GLU 670 HB3 -0.38 0.10 0.04 -0.04 1.99 1.71 1paqA1 GLU 670 HG2 -0.05 -0.13 0.13 -0.04 2.34 2.25 1paqA1 GLU 670 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 1paqA1 ASP 671 H -0.10 0.11 -0.17 -0.55 8.40 7.69 1paqA1 ASP 671 HA 0.10 0.11 0.40 -0.75 4.63 4.48 1paqA1 ASP 671 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.69 1paqA1 ASP 671 HB3 0.04 0.04 -0.03 -0.04 2.70 2.70 1paqA1 VAL 672 H -0.05 0.12 -0.10 -0.55 8.24 7.66 1paqA1 VAL 672 HA 0.08 0.02 0.39 -0.75 4.13 3.87 1paqA1 VAL 672 HB -0.06 0.04 0.05 -0.04 2.12 2.12 1paqA1 VAL 672 HG13 0.11 0.01 -0.09 -0.04 0.97 0.97 1paqA1 VAL 672 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 1paqA1 ILE 673 H -0.09 0.42 -0.31 -0.55 8.25 7.72 1paqA1 ILE 673 HA 0.22 0.05 0.31 -0.75 4.18 4.01 1paqA1 ILE 673 HB -0.38 0.08 0.04 -0.04 1.89 1.58 1paqA1 ILE 673 HG12 0.06 -0.00 -0.13 -0.04 1.49 1.37 1paqA1 ILE 673 HG13 -0.03 0.18 -0.16 -0.04 1.21 1.16 1paqA1 ILE 673 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.71 1paqA1 ILE 673 HD13 -0.02 -0.02 -0.33 -0.04 0.88 0.47 1paqA1 TYR 674 H -0.20 0.64 -0.08 -0.55 8.29 8.10 1paqA1 TYR 674 HA 0.18 0.03 0.40 -0.75 4.56 4.41 1paqA1 TYR 674 HB2 0.06 0.07 0.13 -0.04 3.06 3.28 1paqA1 TYR 674 HB3 0.07 -0.03 0.00 -0.04 2.98 2.97 1paqA1 TYR 674 HD2 -0.01 -0.05 -0.06 -0.04 7.15 6.99 1paqA1 TYR 674 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.59 1paqA1 LYS 675 H 0.21 0.45 -0.12 -0.55 8.42 8.41 1paqA1 LYS 675 HA 0.13 0.01 0.37 -0.75 4.32 4.07 1paqA1 LYS 675 HB2 0.16 0.09 0.19 -0.04 1.87 2.26 1paqA1 LYS 675 HB3 0.14 -0.03 -0.06 -0.04 1.79 1.79 1paqA1 LYS 675 HG2 0.12 0.01 0.03 -0.04 1.46 1.57 1paqA1 LYS 675 HG3 0.10 -0.07 -0.02 -0.04 1.46 1.42 1paqA1 LYS 675 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.66 1paqA1 LYS 675 HD3 0.07 0.03 0.00 -0.04 1.68 1.74 1paqA1 LYS 675 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 1paqA1 LYS 675 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.93 1paqA1 TRP 676 H 0.37 0.68 -0.10 -0.55 7.97 8.37 1paqA1 TRP 676 HA 0.07 -0.02 0.34 -0.75 4.62 4.26 1paqA1 TRP 676 HB2 0.10 -0.04 0.08 -0.04 3.23 3.33 1paqA1 TRP 676 HB3 0.15 0.08 0.16 -0.04 3.23 3.57 1paqA1 TRP 676 HD1 0.05 0.06 0.09 -0.04 7.22 7.38 1paqA1 TRP 676 HE1 0.02 0.04 0.04 -0.04 10.20 10.26 1paqA1 TRP 676 HE3 0.32 0.11 0.01 -0.04 7.59 7.98 1paqA1 TRP 676 HZ2 0.12 -0.00 -0.06 -0.04 7.44 7.45 1paqA1 TRP 676 HZ3 0.40 -0.05 -0.07 -0.04 7.13 7.37 1paqA1 TRP 676 HH2 0.39 -0.07 -0.09 -0.04 7.19 7.39 1paqA1 TRP 677 H 0.49 0.60 -0.14 -0.55 7.97 8.37 1paqA1 TRP 677 HA -0.96 -0.01 0.37 -0.75 4.62 3.27 1paqA1 TRP 677 HB2 0.14 -0.00 0.09 -0.04 3.23 3.42 1paqA1 TRP 677 HB3 0.06 0.06 0.12 -0.04 3.23 3.44 1paqA1 TRP 677 HD1 -0.01 0.01 -0.15 -0.04 7.22 7.02 1paqA1 TRP 677 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 1paqA1 TRP 677 HE3 -0.78 0.02 -0.05 -0.04 7.59 6.74 1paqA1 TRP 677 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 1paqA1 TRP 677 HZ3 0.03 -0.03 -0.08 -0.04 7.13 7.01 1paqA1 TRP 677 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.10 1paqA1 ASP 678 H 0.07 0.68 -0.13 -0.55 8.40 8.47 1paqA1 ASP 678 HA -0.19 -0.00 0.46 -0.75 4.63 4.14 1paqA1 ASP 678 HB2 0.02 0.09 0.14 -0.04 2.71 2.91 1paqA1 ASP 678 HB3 -0.04 -0.08 0.02 -0.04 2.70 2.56 1paqA1 ASN 679 H -0.20 0.45 -0.30 -0.55 8.53 7.93 1paqA1 ASN 679 HA -0.17 0.13 0.83 -0.75 4.76 4.79 1paqA1 ASN 679 HB2 -0.07 0.09 0.06 -0.04 2.88 2.92 1paqA1 ASN 679 HB3 -0.07 -0.10 0.14 -0.04 2.79 2.71 1paqA1 ASN 679 HD21 0.01 -0.12 -0.04 -0.04 7.03 6.84 1paqA1 ASN 679 HD22 0.02 0.26 -0.02 -0.04 7.74 7.97 1paqA1 VAL 680 H -0.62 0.25 -0.35 -0.55 8.24 6.97 1paqA1 VAL 680 HA -0.48 -0.01 0.41 -0.75 4.13 3.31 1paqA1 VAL 680 HB -1.33 0.03 0.11 -0.04 2.12 0.89 1paqA1 VAL 680 HG13 -1.23 0.06 -0.13 -0.04 0.97 -0.36 1paqA1 VAL 680 HG23 -0.55 -0.01 0.03 -0.04 0.95 0.38 1paqA1 SER 681 H -0.27 0.08 0.16 -0.55 8.46 7.89 1paqA1 SER 681 HA -0.10 0.06 0.46 -0.75 4.49 4.16 1paqA1 SER 681 HB2 -0.03 0.06 0.14 -0.04 3.95 4.08 1paqA1 SER 681 HB3 -0.20 0.05 0.15 -0.04 3.93 3.89 1paqA1 THR 682 H -0.04 0.11 0.15 -0.55 8.28 7.95 1paqA1 THR 682 HA -0.07 0.27 0.78 -0.75 4.39 4.62 1paqA1 THR 682 HB -0.05 -0.04 0.12 -0.04 4.32 4.32 1paqA1 THR 682 HG23 -0.14 0.05 -0.08 -0.04 1.22 1.01 1paqA1 ASP 683 H 0.11 0.03 -0.16 -0.55 8.40 7.82 1paqA1 ASP 683 HA 0.01 0.12 0.42 -0.75 4.63 4.43 1paqA1 ASP 683 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 1paqA1 ASP 683 HB3 0.11 0.00 0.06 -0.04 2.70 2.84 1paqA1 PRO 684 HA 0.02 0.09 0.40 -0.51 4.44 4.44 1paqA1 PRO 684 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1paqA1 PRO 684 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1paqA1 PRO 684 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1paqA1 PRO 684 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 1paqA1 PRO 684 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1paqA1 PRO 684 HD3 -0.00 0.22 0.29 -0.04 3.65 4.11 1paqA1 ARG 685 H -0.13 0.07 -0.59 -0.55 8.46 7.25 1paqA1 ARG 685 HA -0.12 0.06 0.33 -0.75 4.34 3.86 1paqA1 ARG 685 HB2 -0.24 0.04 0.09 -0.04 1.90 1.75 1paqA1 ARG 685 HB3 -0.22 -0.03 0.04 -0.04 1.80 1.55 1paqA1 ARG 685 HG2 -1.11 -0.01 -0.16 -0.04 1.67 0.35 1paqA1 ARG 685 HG3 -1.25 0.02 -0.31 -0.04 1.67 0.09 1paqA1 ARG 685 HD2 -0.24 -0.03 -0.02 -0.04 3.22 2.89 1paqA1 ARG 685 HD3 -0.45 0.03 -0.04 -0.04 3.22 2.71 1paqA1 TYR 686 H -0.03 0.58 -0.55 -0.55 8.29 7.74 1paqA1 TYR 686 HA 0.08 0.11 0.83 -0.75 4.56 4.83 1paqA1 TYR 686 HB2 0.03 0.18 -0.09 -0.04 3.06 3.14 1paqA1 TYR 686 HB3 0.09 -0.04 0.04 -0.04 2.98 3.03 1paqA1 TYR 686 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 1paqA1 TYR 686 HE2 0.05 -0.02 0.01 -0.04 6.85 6.86 1paqA1 ASP 687 H 0.07 0.64 -0.14 -0.55 8.40 8.42 1paqA1 ASP 687 HA 0.12 0.08 0.32 -0.75 4.63 4.40 1paqA1 ASP 687 HB2 0.05 0.09 0.17 -0.04 2.71 2.98 1paqA1 ASP 687 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 1paqA1 GLU 688 H 0.08 0.20 -0.20 -0.55 8.60 8.13 1paqA1 GLU 688 HA 0.08 0.08 0.40 -0.75 4.29 4.10 1paqA1 GLU 688 HB2 0.07 0.08 0.09 -0.04 2.09 2.28 1paqA1 GLU 688 HB3 0.09 -0.01 0.01 -0.04 1.99 2.04 1paqA1 GLU 688 HG2 0.06 -0.09 0.02 -0.04 2.34 2.30 1paqA1 GLU 688 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1paqA1 VAL 689 H 0.16 0.20 -0.17 -0.55 8.24 7.88 1paqA1 VAL 689 HA 0.13 -0.15 0.03 -0.75 4.13 3.40 1paqA1 VAL 689 HB 0.19 0.01 -0.08 -0.04 2.12 2.20 1paqA1 VAL 689 HG13 0.18 -0.03 -0.04 -0.04 0.97 1.05 1paqA1 VAL 689 HG23 0.30 0.03 -0.10 -0.04 0.95 1.14 1paqA1 LYS 690 H 0.20 0.39 -0.63 -0.55 8.42 7.83 1paqA1 LYS 690 HA 0.31 0.07 0.65 -0.75 4.32 4.59 1paqA1 LYS 690 HB2 0.26 0.14 0.01 -0.04 1.87 2.25 1paqA1 LYS 690 HB3 0.53 -0.07 -0.01 -0.04 1.79 2.20 1paqA1 LYS 690 HG2 0.48 -0.04 -0.07 -0.04 1.46 1.78 1paqA1 LYS 690 HG3 0.30 -0.06 -0.13 -0.04 1.46 1.53 1paqA1 LYS 690 HD2 0.08 -0.01 -0.10 -0.04 1.69 1.63 1paqA1 LYS 690 HD3 0.18 0.01 -0.30 -0.04 1.68 1.53 1paqA1 LYS 690 HE2 0.18 -0.07 -0.09 -0.04 2.99 2.97 1paqA1 LYS 690 HE3 -0.43 -0.01 -0.08 -0.04 2.99 2.43 1paqA1 LYS 691 H 0.13 0.45 -0.11 -0.55 8.42 8.33 1paqA1 LYS 691 HA 0.09 0.06 0.34 -0.75 4.32 4.06 1paqA1 LYS 691 HB2 0.05 -0.00 0.18 -0.04 1.87 2.06 1paqA1 LYS 691 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 1paqA1 LYS 691 HG2 0.06 -0.02 0.07 -0.04 1.46 1.53 1paqA1 LYS 691 HG3 0.07 0.19 0.18 -0.04 1.46 1.86 1paqA1 LYS 691 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1paqA1 LYS 691 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1paqA1 LYS 691 HE2 0.06 0.09 0.13 -0.04 2.99 3.22 1paqA1 LYS 691 HE3 0.04 -0.09 0.05 -0.04 2.99 2.94 1paqA1 LEU 692 H 0.03 0.11 -0.15 -0.55 8.37 7.80 1paqA1 LEU 692 HA -0.13 0.12 0.57 -0.75 4.35 4.16 1paqA1 LEU 692 HB2 -0.09 -0.06 -0.01 -0.04 1.64 1.45 1paqA1 LEU 692 HB3 -0.07 0.10 0.05 -0.04 1.64 1.68 1paqA1 LEU 692 HG -1.20 0.00 -0.11 -0.04 1.64 0.30 1paqA1 LEU 692 HD13 -0.34 0.00 0.02 -0.04 0.93 0.56 1paqA1 LEU 692 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 1paqA1 THR 693 H 0.09 0.19 -0.04 -0.55 8.28 7.97 1paqA1 THR 693 HA 0.27 -0.01 0.37 -0.75 4.39 4.27 1paqA1 THR 693 HB 0.26 -0.01 0.01 -0.04 4.32 4.55 1paqA1 THR 693 HG23 0.26 0.04 0.09 -0.04 1.22 1.57 1paqA1 VAL 694 H -0.02 0.59 -0.39 -0.55 8.24 7.87 1paqA1 VAL 694 HA -1.02 0.04 0.37 -0.75 4.13 2.77 1paqA1 VAL 694 HB 0.20 0.05 0.02 -0.04 2.12 2.35 1paqA1 VAL 694 HG13 0.05 0.04 -0.02 -0.04 0.97 1.01 1paqA1 VAL 694 HG23 0.16 -0.02 -0.08 -0.04 0.95 0.98 1paqA1 LYS 695 H -0.05 0.37 -0.14 -0.55 8.42 8.04 1paqA1 LYS 695 HA -0.02 0.05 0.49 -0.75 4.32 4.09 1paqA1 LYS 695 HB2 -0.07 0.18 0.23 -0.04 1.87 2.17 1paqA1 LYS 695 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.66 1paqA1 LYS 695 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.38 1paqA1 LYS 695 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1paqA1 LYS 695 HD2 -0.01 0.00 0.07 -0.04 1.69 1.71 1paqA1 LYS 695 HD3 -0.05 0.06 0.14 -0.04 1.68 1.79 1paqA1 LYS 695 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1paqA1 LYS 695 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1paqA1 TRP 696 H 0.13 0.39 -0.16 -0.55 7.97 7.78 1paqA1 TRP 696 HA 0.09 0.01 0.36 -0.75 4.62 4.33 1paqA1 TRP 696 HB2 0.05 -0.01 0.05 -0.04 3.23 3.28 1paqA1 TRP 696 HB3 0.04 0.14 0.15 -0.04 3.23 3.51 1paqA1 TRP 696 HD1 0.29 -0.02 -0.00 -0.04 7.22 7.45 1paqA1 TRP 696 HE1 -0.05 0.02 -0.06 -0.04 10.20 10.07 1paqA1 TRP 696 HE3 0.03 0.05 -0.05 -0.04 7.59 7.58 1paqA1 TRP 696 HZ2 -0.85 0.02 -0.09 -0.04 7.44 6.48 1paqA1 TRP 696 HZ3 -0.07 0.01 -0.12 -0.04 7.13 6.91 1paqA1 TRP 696 HH2 -0.14 0.04 -0.18 -0.04 7.19 6.87 1paqA1 VAL 697 H -0.11 0.65 -0.10 -0.55 8.24 8.12 1paqA1 VAL 697 HA -0.51 -0.01 0.34 -0.75 4.13 3.20 1paqA1 VAL 697 HB -0.74 0.13 0.09 -0.04 2.12 1.56 1paqA1 VAL 697 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.63 1paqA1 VAL 697 HG23 -0.27 0.04 -0.00 -0.04 0.95 0.67 1paqA1 GLU 698 H -0.15 0.40 -0.37 -0.55 8.60 7.94 1paqA1 GLU 698 HA -0.07 -0.00 0.42 -0.75 4.29 3.88 1paqA1 GLU 698 HB2 -0.04 0.08 0.15 -0.04 2.09 2.23 1paqA1 GLU 698 HB3 0.01 0.16 0.22 -0.04 1.99 2.35 1paqA1 GLU 698 HG2 0.03 -0.02 0.00 -0.04 2.34 2.30 1paqA1 GLU 698 HG3 0.05 -0.02 -0.16 -0.04 2.34 2.17 1paqA1 TRP 699 H 0.16 0.70 -0.03 -0.55 7.97 8.26 1paqA1 TRP 699 HA -0.05 -0.02 0.42 -0.75 4.62 4.21 1paqA1 TRP 699 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.23 1paqA1 TRP 699 HB3 -0.05 0.13 0.18 -0.04 3.23 3.45 1paqA1 TRP 699 HD1 0.10 0.00 -0.07 -0.04 7.22 7.21 1paqA1 TRP 699 HE1 0.08 -0.01 -0.06 -0.04 10.20 10.17 1paqA1 TRP 699 HE3 -0.02 0.00 0.05 -0.04 7.59 7.59 1paqA1 TRP 699 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 1paqA1 TRP 699 HZ3 -0.00 0.00 -0.03 -0.04 7.13 7.06 1paqA1 TRP 699 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1paqA1 LEU 700 H -0.27 0.61 -0.21 -0.55 8.37 7.94 1paqA1 LEU 700 HA -0.60 -0.01 0.34 -0.75 4.35 3.33 1paqA1 LEU 700 HB2 -0.40 0.19 0.13 -0.04 1.64 1.51 1paqA1 LEU 700 HB3 -0.33 -0.10 -0.06 -0.04 1.64 1.11 1paqA1 LEU 700 HG -1.17 0.13 -0.02 -0.04 1.64 0.54 1paqA1 LEU 700 HD13 -1.64 -0.04 -0.11 -0.04 0.93 -0.90 1paqA1 LEU 700 HD23 -0.57 -0.02 -0.04 -0.04 0.89 0.22 1paqA1 GLN 701 H -0.14 0.46 -0.23 -0.55 8.47 8.01 1paqA1 GLN 701 HA -0.15 -0.02 0.44 -0.75 4.36 3.87 1paqA1 GLN 701 HB2 -0.13 0.11 0.18 -0.04 2.15 2.27 1paqA1 GLN 701 HB3 -0.21 -0.05 0.03 -0.04 2.02 1.74 1paqA1 GLN 701 HG2 -0.64 -0.09 0.01 -0.04 2.40 1.64 1paqA1 GLN 701 HG3 -0.07 0.30 0.09 -0.04 2.39 2.67 1paqA1 GLN 701 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 1paqA1 GLN 701 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.50 1paqA1 ASN 702 H -0.15 0.50 -0.03 -0.55 8.53 8.31 1paqA1 ASN 702 HA -0.11 0.01 0.38 -0.75 4.76 4.29 1paqA1 ASN 702 HB2 -0.09 0.10 0.16 -0.04 2.88 3.00 1paqA1 ASN 702 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.68 1paqA1 ASN 702 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.96 1paqA1 ASN 702 HD22 0.19 -0.03 -0.03 -0.04 7.74 7.83 1paqA1 ALA 703 H -0.63 0.53 -0.22 -0.55 8.40 7.53 1paqA1 ALA 703 HA -0.39 0.02 0.46 -0.75 4.34 3.68 1paqA1 ALA 703 HB3 -1.03 -0.03 0.07 -0.04 1.41 0.39 1paqA1 ASP 704 H -0.21 0.42 -0.76 -0.55 8.40 7.30 1paqA1 ASP 704 HA -0.10 0.05 0.35 -0.75 4.63 4.18 1paqA1 ASP 704 HB2 -0.09 0.29 0.22 -0.04 2.71 3.09 1paqA1 ASP 704 HB3 -0.07 -0.09 0.10 -0.04 2.70 2.61