============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 25 1.000 34.454 25.725 60.835 -99.200 -91.000 PHE 27 1.000 44.751 23.750 64.986 -99.200 -91.000 PHE 30 1.000 51.733 23.969 57.959 -99.200 -91.000 PHE 45 1.000 39.119 12.061 72.741 -99.200 -91.000 PHE 54 1.000 30.356 8.640 76.459 -99.200 -91.000 HIS 58 0.900 45.120 13.862 82.075 -99.200 -91.000 TRP 64 1.040 42.833 5.670 72.040 -99.200 -91.000 TRP6 64 1.020 42.139 7.588 70.848 -99.200 -91.000 TYR 72 0.840 47.526 8.356 61.896 -99.200 -91.000 TYR 78 0.840 47.361 15.395 53.514 -99.200 -91.000 HIS 79 0.900 46.867 9.791 52.833 -99.200 -91.000 TRP 81 1.040 49.897 13.490 65.500 -99.200 -91.000 TRP6 81 1.020 47.867 12.808 66.505 -99.200 -91.000 HIS 83 0.900 44.628 13.644 56.674 -99.200 -91.000 PHE 85 1.000 46.103 18.328 66.358 -99.200 -91.000 PHE 92 1.000 36.663 21.313 69.912 -99.200 -91.000 HIS 119 0.900 41.049 10.060 58.593 -99.200 -91.000 HIS 123 0.900 47.599 6.120 53.547 -99.200 -91.000 TYR 130 0.840 54.268 -4.592 53.700 -99.200 -91.000 HIS 136 0.900 43.516 -15.648 50.352 -99.200 -91.000 TYR 142 0.840 37.405 -12.733 46.956 -99.200 -91.000 HIS 144 0.900 35.961 -1.667 47.118 -99.200 -91.000 HIS 149 0.900 36.564 -3.322 55.479 -99.200 -91.000 HIS 150 0.900 46.259 -1.985 57.978 -99.200 -91.000 HIS 151 0.900 43.801 3.439 56.921 -99.200 -91.000 PHE 152 1.000 36.679 -0.970 63.125 -99.200 -91.000 TYR 175 0.840 33.527 -1.780 72.844 -99.200 -91.000 TYR 194 0.840 32.252 12.742 48.535 -99.200 -91.000 PHE 201 1.000 24.558 15.406 52.619 -99.200 -91.000 PHE 202 1.000 26.508 16.183 46.814 -99.200 -91.000 PHE 210 1.000 20.241 15.773 55.868 -99.200 -91.000 HIS 216 0.900 19.565 5.600 53.989 -99.200 -91.000 PHE 221 1.000 25.489 15.809 58.993 -99.200 -91.000 TRP 238 1.040 47.433 31.822 48.290 -99.200 -91.000 TRP6 238 1.020 47.160 29.887 46.957 -99.200 -91.000 PHE 252 1.000 47.843 12.338 45.497 -99.200 -91.000 PHE 253 1.000 52.109 14.620 41.227 -99.200 -91.000 PHE 271 1.000 40.564 17.126 46.656 -99.200 -91.000 TYR 280 0.840 34.493 21.245 52.286 -99.200 -91.000 HIS 285 0.900 22.734 24.442 50.573 -99.200 -91.000 PHE 291 1.000 29.881 31.369 53.429 -99.200 -91.000 TRP 304 1.040 45.415 25.672 44.840 -99.200 -91.000 TRP6 304 1.020 47.779 25.604 44.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rkpA1 GLU 535 HA -0.03 -0.06 0.25 -0.75 4.29 3.70 1rkpA1 GLU 535 HB2 -0.02 0.09 0.06 -0.04 2.09 2.18 1rkpA1 GLU 535 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1rkpA1 GLU 535 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 1rkpA1 GLU 535 HG3 -0.02 -0.20 -0.00 -0.04 2.34 2.08 1rkpA1 GLU 536 H -0.03 0.13 0.14 -0.55 8.60 8.29 1rkpA1 GLU 536 HA -0.05 0.23 0.78 -0.75 4.29 4.49 1rkpA1 GLU 536 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 1rkpA1 GLU 536 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.94 1rkpA1 GLU 536 HG2 -0.06 0.05 0.01 -0.04 2.34 2.30 1rkpA1 GLU 536 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.24 1rkpA1 THR 537 H -0.03 0.16 0.12 -0.55 8.28 7.99 1rkpA1 THR 537 HA -0.03 0.13 0.41 -0.75 4.39 4.14 1rkpA1 THR 537 HB -0.02 0.04 0.13 -0.04 4.32 4.42 1rkpA1 THR 537 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1rkpA1 ARG 538 H -0.03 0.03 -0.63 -0.55 8.46 7.28 1rkpA1 ARG 538 HA -0.02 0.10 0.42 -0.75 4.34 4.09 1rkpA1 ARG 538 HB2 -0.02 -0.04 -0.02 -0.04 1.90 1.78 1rkpA1 ARG 538 HB3 -0.02 0.18 -0.09 -0.04 1.80 1.83 1rkpA1 ARG 538 HG2 -0.02 -0.00 -0.10 -0.04 1.67 1.50 1rkpA1 ARG 538 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1rkpA1 ARG 538 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1rkpA1 ARG 538 HD3 -0.02 0.07 -0.03 -0.04 3.22 3.19 1rkpA1 GLU 539 H -0.04 0.25 -0.27 -0.55 8.60 8.00 1rkpA1 GLU 539 HA -0.04 0.02 0.44 -0.75 4.29 3.96 1rkpA1 GLU 539 HB2 -0.05 0.10 0.18 -0.04 2.09 2.28 1rkpA1 GLU 539 HB3 -0.06 0.16 0.22 -0.04 1.99 2.26 1rkpA1 GLU 539 HG2 -0.08 -0.01 -0.21 -0.04 2.34 2.00 1rkpA1 GLU 539 HG3 -0.07 -0.08 0.05 -0.04 2.34 2.20 1rkpA1 LEU 540 H -0.04 0.46 -0.20 -0.55 8.37 8.04 1rkpA1 LEU 540 HA -0.05 0.04 0.37 -0.75 4.35 3.95 1rkpA1 LEU 540 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 1rkpA1 LEU 540 HB3 -0.03 0.05 0.13 -0.04 1.64 1.75 1rkpA1 LEU 540 HG -0.02 0.00 -0.26 -0.04 1.64 1.31 1rkpA1 LEU 540 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1rkpA1 LEU 540 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 1rkpA1 GLN 541 H -0.02 0.48 -0.26 -0.55 8.47 8.12 1rkpA1 GLN 541 HA -0.00 0.00 0.39 -0.75 4.36 4.00 1rkpA1 GLN 541 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 1rkpA1 GLN 541 HB3 -0.01 0.12 0.19 -0.04 2.02 2.28 1rkpA1 GLN 541 HG2 -0.00 0.01 -0.23 -0.04 2.40 2.14 1rkpA1 GLN 541 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1rkpA1 GLN 541 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1rkpA1 GLN 541 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1rkpA1 SER 542 H -0.01 0.52 -0.20 -0.55 8.46 8.21 1rkpA1 SER 542 HA 0.00 0.03 0.36 -0.75 4.49 4.12 1rkpA1 SER 542 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1rkpA1 SER 542 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 1rkpA1 LEU 543 H -0.02 0.57 -0.11 -0.55 8.37 8.27 1rkpA1 LEU 543 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1rkpA1 LEU 543 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.59 1rkpA1 LEU 543 HB3 -0.04 0.05 0.14 -0.04 1.64 1.75 1rkpA1 LEU 543 HG -0.05 0.03 -0.30 -0.04 1.64 1.27 1rkpA1 LEU 543 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 1rkpA1 LEU 543 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1rkpA1 ALA 544 H -0.00 0.66 -0.09 -0.55 8.40 8.43 1rkpA1 ALA 544 HA 0.09 -0.01 0.33 -0.75 4.34 4.00 1rkpA1 ALA 544 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 1rkpA1 ALA 545 H 0.04 0.34 -0.38 -0.55 8.40 7.86 1rkpA1 ALA 545 HA 0.04 0.06 0.63 -0.75 4.34 4.31 1rkpA1 ALA 545 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 1rkpA1 ALA 546 H 0.05 0.29 -0.30 -0.55 8.40 7.90 1rkpA1 ALA 546 HA 0.02 -0.05 0.48 -0.75 4.34 4.04 1rkpA1 ALA 546 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 1rkpA1 VAL 547 H 0.02 0.04 0.17 -0.55 8.24 7.93 1rkpA1 VAL 547 HA 0.01 0.12 0.59 -0.75 4.13 4.09 1rkpA1 VAL 547 HB 0.01 0.02 0.11 -0.04 2.12 2.21 1rkpA1 VAL 547 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1rkpA1 VAL 547 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 1rkpA1 VAL 548 H 0.02 0.13 0.08 -0.55 8.24 7.93 1rkpA1 VAL 548 HA 0.05 0.20 0.79 -0.75 4.13 4.41 1rkpA1 VAL 548 HB 0.05 -0.07 0.14 -0.04 2.12 2.19 1rkpA1 VAL 548 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 1rkpA1 VAL 548 HG23 0.11 0.01 -0.06 -0.04 0.95 0.97 1rkpA1 PRO 549 HA 0.03 -0.00 0.39 -0.51 4.44 4.34 1rkpA1 PRO 549 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.25 1rkpA1 PRO 549 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1rkpA1 PRO 549 HG2 0.04 0.03 -0.03 -0.04 2.03 2.03 1rkpA1 PRO 549 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 1rkpA1 PRO 549 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 1rkpA1 PRO 549 HD3 0.03 0.25 0.10 -0.04 3.65 3.98 1rkpA1 SER 550 H 0.03 0.06 0.15 -0.55 8.46 8.15 1rkpA1 SER 550 HA 0.03 0.18 0.41 -0.75 4.49 4.36 1rkpA1 SER 550 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 1rkpA1 SER 550 HB3 0.03 0.13 0.16 -0.04 3.93 4.21 1rkpA1 ALA 551 H 0.04 0.20 0.17 -0.55 8.40 8.26 1rkpA1 ALA 551 HA -0.01 0.15 0.37 -0.75 4.34 4.10 1rkpA1 ALA 551 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 1rkpA1 GLN 552 H 0.04 0.09 -0.11 -0.55 8.47 7.94 1rkpA1 GLN 552 HA 0.04 0.08 0.38 -0.75 4.36 4.11 1rkpA1 GLN 552 HB2 0.03 0.04 0.07 -0.04 2.15 2.26 1rkpA1 GLN 552 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 1rkpA1 GLN 552 HG2 0.03 0.05 -0.31 -0.04 2.40 2.12 1rkpA1 GLN 552 HG3 0.03 0.02 -0.01 -0.04 2.39 2.39 1rkpA1 GLN 552 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 1rkpA1 GLN 552 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1rkpA1 THR 553 H 0.04 -0.00 -0.31 -0.55 8.28 7.46 1rkpA1 THR 553 HA 0.04 0.08 0.35 -0.75 4.39 4.11 1rkpA1 THR 553 HB 0.04 0.10 0.00 -0.04 4.32 4.42 1rkpA1 THR 553 HG23 0.04 0.02 -0.10 -0.04 1.22 1.13 1rkpA1 LEU 554 H 0.05 0.33 -0.39 -0.55 8.37 7.82 1rkpA1 LEU 554 HA 0.10 0.12 0.52 -0.75 4.35 4.34 1rkpA1 LEU 554 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 1rkpA1 LEU 554 HB3 0.09 -0.03 0.07 -0.04 1.64 1.73 1rkpA1 LEU 554 HG 0.04 0.11 -0.19 -0.04 1.64 1.56 1rkpA1 LEU 554 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1rkpA1 LEU 554 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1rkpA1 LYS 555 H 0.07 0.32 -0.41 -0.55 8.42 7.85 1rkpA1 LYS 555 HA 0.09 0.00 0.33 -0.75 4.32 3.98 1rkpA1 LYS 555 HB2 0.30 0.22 0.11 -0.04 1.87 2.45 1rkpA1 LYS 555 HB3 0.16 -0.12 0.18 -0.04 1.79 1.98 1rkpA1 LYS 555 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.43 1rkpA1 LYS 555 HG3 0.09 0.12 -0.43 -0.04 1.46 1.20 1rkpA1 LYS 555 HD2 0.07 0.05 -0.08 -0.04 1.69 1.69 1rkpA1 LYS 555 HD3 0.04 -0.07 -0.03 -0.04 1.68 1.58 1rkpA1 LYS 555 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.92 1rkpA1 LYS 555 HE3 0.05 0.12 -0.04 -0.04 2.99 3.09 1rkpA1 ILE 556 H -0.01 0.18 -0.38 -0.55 8.25 7.49 1rkpA1 ILE 556 HA -0.48 0.17 0.35 -0.75 4.18 3.47 1rkpA1 ILE 556 HB -0.48 0.02 0.08 -0.04 1.89 1.47 1rkpA1 ILE 556 HG12 -0.13 0.01 0.02 -0.04 1.49 1.35 1rkpA1 ILE 556 HG13 -0.06 -0.02 -0.26 -0.04 1.21 0.83 1rkpA1 ILE 556 HG23 -0.38 0.02 -0.07 -0.04 0.93 0.46 1rkpA1 ILE 556 HD13 -0.72 0.01 -0.10 -0.04 0.88 0.03 1rkpA1 THR 557 H 0.04 0.05 -0.50 -0.55 8.28 7.31 1rkpA1 THR 557 HA 0.01 0.16 0.61 -0.75 4.39 4.42 1rkpA1 THR 557 HB 0.00 0.01 -0.08 -0.04 4.32 4.21 1rkpA1 THR 557 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.13 1rkpA1 ASP 558 H 0.01 0.35 -0.22 -0.55 8.40 7.98 1rkpA1 ASP 558 HA -0.05 0.08 0.57 -0.75 4.63 4.47 1rkpA1 ASP 558 HB2 0.12 0.11 0.09 -0.04 2.71 2.99 1rkpA1 ASP 558 HB3 0.07 -0.11 0.02 -0.04 2.70 2.64 1rkpA1 PHE 559 H 0.06 0.17 0.16 -0.55 8.34 8.18 1rkpA1 PHE 559 HA 0.01 0.14 0.36 -0.75 4.62 4.38 1rkpA1 PHE 559 HB2 -0.01 -0.06 0.05 -0.04 3.15 3.09 1rkpA1 PHE 559 HB3 -0.03 0.06 -0.06 -0.04 3.06 3.00 1rkpA1 PHE 559 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.23 1rkpA1 PHE 559 HE2 0.01 0.09 -0.12 -0.04 7.38 7.32 1rkpA1 PHE 559 HZ 0.01 0.01 -0.14 -0.04 7.32 7.16 1rkpA1 SER 560 H 0.13 -0.04 -0.32 -0.55 8.46 7.69 1rkpA1 SER 560 HA 0.07 0.19 0.50 -0.75 4.49 4.49 1rkpA1 SER 560 HB2 0.06 -0.04 -0.01 -0.04 3.95 3.93 1rkpA1 SER 560 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1rkpA1 PHE 561 H 0.19 0.38 -0.67 -0.55 8.34 7.68 1rkpA1 PHE 561 HA -0.04 -0.06 0.32 -0.75 4.62 4.08 1rkpA1 PHE 561 HB2 -0.06 0.17 0.08 -0.04 3.15 3.31 1rkpA1 PHE 561 HB3 -0.08 0.02 -0.05 -0.04 3.06 2.90 1rkpA1 PHE 561 HD2 -0.10 0.04 -0.23 -0.04 7.28 6.94 1rkpA1 PHE 561 HE2 -0.05 0.05 -0.13 -0.04 7.38 7.21 1rkpA1 PHE 561 HZ 0.30 -0.07 -0.11 -0.04 7.32 7.39 1rkpA1 SER 562 H -0.87 0.24 0.22 -0.55 8.46 7.51 1rkpA1 SER 562 HA -0.49 0.17 0.80 -0.75 4.49 4.22 1rkpA1 SER 562 HB2 -0.29 0.17 -0.03 -0.04 3.95 3.76 1rkpA1 SER 562 HB3 -0.32 -0.01 0.06 -0.04 3.93 3.62 1rkpA1 ASP 563 H -0.57 0.16 0.14 -0.55 8.40 7.59 1rkpA1 ASP 563 HA -0.26 0.26 0.92 -0.75 4.63 4.79 1rkpA1 ASP 563 HB2 0.12 0.00 0.08 -0.04 2.71 2.88 1rkpA1 ASP 563 HB3 0.19 0.06 -0.07 -0.04 2.70 2.84 1rkpA1 PHE 564 H -0.46 0.07 0.01 -0.55 8.34 7.41 1rkpA1 PHE 564 HA -0.03 0.10 0.37 -0.75 4.62 4.31 1rkpA1 PHE 564 HB2 -0.06 -0.02 0.04 -0.04 3.15 3.07 1rkpA1 PHE 564 HB3 -0.04 0.06 0.02 -0.04 3.06 3.06 1rkpA1 PHE 564 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 1rkpA1 PHE 564 HE2 -0.03 0.04 0.03 -0.04 7.38 7.37 1rkpA1 PHE 564 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1rkpA1 GLU 565 H 0.03 0.06 -0.34 -0.55 8.60 7.79 1rkpA1 GLU 565 HA 0.05 0.16 0.57 -0.75 4.29 4.31 1rkpA1 GLU 565 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1rkpA1 GLU 565 HB3 0.03 -0.03 0.01 -0.04 1.99 1.95 1rkpA1 GLU 565 HG2 -0.01 0.06 -0.32 -0.04 2.34 2.03 1rkpA1 GLU 565 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 1rkpA1 LEU 566 H 0.03 0.50 -0.38 -0.55 8.37 7.97 1rkpA1 LEU 566 HA 0.03 0.11 0.85 -0.75 4.35 4.58 1rkpA1 LEU 566 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 1rkpA1 LEU 566 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.55 1rkpA1 LEU 566 HG -0.01 -0.09 -0.05 -0.04 1.64 1.45 1rkpA1 LEU 566 HD13 0.26 0.01 -0.05 -0.04 0.93 1.11 1rkpA1 LEU 566 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 1rkpA1 SER 567 H 0.02 0.05 0.17 -0.55 8.46 8.16 1rkpA1 SER 567 HA 0.02 0.23 0.61 -0.75 4.49 4.61 1rkpA1 SER 567 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1rkpA1 SER 567 HB3 0.01 0.14 0.11 -0.04 3.93 4.15 1rkpA1 ASP 568 H 0.01 0.21 0.16 -0.55 8.40 8.23 1rkpA1 ASP 568 HA 0.07 0.12 0.39 -0.75 4.63 4.45 1rkpA1 ASP 568 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.75 1rkpA1 ASP 568 HB3 -0.12 0.06 0.00 -0.04 2.70 2.60 1rkpA1 LEU 569 H -0.02 0.10 -0.09 -0.55 8.37 7.81 1rkpA1 LEU 569 HA -0.04 0.10 0.34 -0.75 4.35 3.99 1rkpA1 LEU 569 HB2 -0.03 0.04 0.08 -0.04 1.64 1.70 1rkpA1 LEU 569 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1rkpA1 LEU 569 HG 0.00 0.02 -0.27 -0.04 1.64 1.35 1rkpA1 LEU 569 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1rkpA1 LEU 569 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 1rkpA1 GLU 570 H -0.00 0.04 -0.36 -0.55 8.60 7.73 1rkpA1 GLU 570 HA 0.02 0.09 0.41 -0.75 4.29 4.06 1rkpA1 GLU 570 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 1rkpA1 GLU 570 HB3 0.05 0.07 0.01 -0.04 1.99 2.07 1rkpA1 GLU 570 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 1rkpA1 GLU 570 HG3 0.02 -0.08 0.05 -0.04 2.34 2.29 1rkpA1 THR 571 H -0.06 0.45 -0.20 -0.55 8.28 7.93 1rkpA1 THR 571 HA -0.44 0.06 0.46 -0.75 4.39 3.72 1rkpA1 THR 571 HB -1.48 -0.03 -0.00 -0.04 4.32 2.77 1rkpA1 THR 571 HG23 -0.26 0.05 -0.07 -0.04 1.22 0.90 1rkpA1 ALA 572 H -0.02 0.51 -0.16 -0.55 8.40 8.18 1rkpA1 ALA 572 HA 0.11 0.03 0.41 -0.75 4.34 4.14 1rkpA1 ALA 572 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 1rkpA1 LEU 573 H 0.03 0.44 -0.16 -0.55 8.37 8.13 1rkpA1 LEU 573 HA 0.06 0.05 0.44 -0.75 4.35 4.14 1rkpA1 LEU 573 HB2 0.05 0.09 0.14 -0.04 1.64 1.87 1rkpA1 LEU 573 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1rkpA1 LEU 573 HG 0.02 0.16 0.04 -0.04 1.64 1.82 1rkpA1 LEU 573 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1rkpA1 LEU 573 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 1rkpA1 CYS 574 H 0.09 0.46 -0.25 -0.55 8.50 8.25 1rkpA1 CYS 574 HA 0.06 0.01 0.41 -0.75 4.58 4.30 1rkpA1 CYS 574 HB2 0.38 0.16 0.16 -0.04 2.97 3.64 1rkpA1 CYS 574 HB3 0.22 -0.05 -0.02 -0.04 2.97 3.07 1rkpA1 THR 575 H 0.24 0.49 -0.26 -0.55 8.28 8.21 1rkpA1 THR 575 HA 0.26 0.02 0.43 -0.75 4.39 4.34 1rkpA1 THR 575 HB 0.30 0.12 0.13 -0.04 4.32 4.83 1rkpA1 THR 575 HG23 0.56 -0.02 -0.07 -0.04 1.22 1.66 1rkpA1 ILE 576 H 0.14 0.52 -0.21 -0.55 8.25 8.16 1rkpA1 ILE 576 HA 0.15 -0.01 0.39 -0.75 4.18 3.96 1rkpA1 ILE 576 HB 0.09 0.17 0.13 -0.04 1.89 2.25 1rkpA1 ILE 576 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.28 1rkpA1 ILE 576 HG13 0.06 0.19 0.03 -0.04 1.21 1.45 1rkpA1 ILE 576 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 1rkpA1 ILE 576 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1rkpA1 ARG 577 H 0.07 0.55 -0.24 -0.55 8.46 8.28 1rkpA1 ARG 577 HA 0.04 -0.03 0.33 -0.75 4.34 3.93 1rkpA1 ARG 577 HB2 0.01 0.14 0.04 -0.04 1.90 2.05 1rkpA1 ARG 577 HB3 -0.07 0.16 0.11 -0.04 1.80 1.96 1rkpA1 ARG 577 HG2 -0.05 -0.01 -0.18 -0.04 1.67 1.39 1rkpA1 ARG 577 HG3 -0.18 -0.02 -0.24 -0.04 1.67 1.19 1rkpA1 ARG 577 HD2 0.03 -0.20 0.04 -0.04 3.22 3.05 1rkpA1 ARG 577 HD3 0.02 -0.11 0.14 -0.04 3.22 3.24 1rkpA1 MET 578 H -0.06 0.48 -0.35 -0.55 8.47 7.99 1rkpA1 MET 578 HA -0.72 -0.01 0.38 -0.75 4.52 3.42 1rkpA1 MET 578 HB2 -0.01 0.18 0.15 -0.04 2.15 2.42 1rkpA1 MET 578 HB3 -0.16 -0.04 -0.05 -0.04 2.03 1.74 1rkpA1 MET 578 HG2 -0.97 -0.06 -0.01 -0.04 2.63 1.56 1rkpA1 MET 578 HG3 -0.40 0.24 0.04 -0.04 2.56 2.40 1rkpA1 MET 578 HE3 -0.42 0.00 -0.17 -0.04 2.10 1.47 1rkpA1 PHE 579 H 0.36 0.53 -0.12 -0.55 8.34 8.55 1rkpA1 PHE 579 HA 0.08 0.03 0.34 -0.75 4.62 4.31 1rkpA1 PHE 579 HB2 0.07 0.17 0.14 -0.04 3.15 3.48 1rkpA1 PHE 579 HB3 0.06 -0.13 -0.10 -0.04 3.06 2.85 1rkpA1 PHE 579 HD2 0.06 0.20 -0.01 -0.04 7.28 7.48 1rkpA1 PHE 579 HE2 0.06 0.01 -0.08 -0.04 7.38 7.33 1rkpA1 PHE 579 HZ -0.06 0.02 -0.12 -0.04 7.32 7.11 1rkpA1 THR 580 H 0.19 0.69 -0.20 -0.55 8.28 8.41 1rkpA1 THR 580 HA 0.13 -0.13 0.43 -0.75 4.39 4.07 1rkpA1 THR 580 HB 0.09 0.08 0.15 -0.04 4.32 4.59 1rkpA1 THR 580 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1rkpA1 ASP 581 H 0.11 0.81 0.03 -0.55 8.40 8.80 1rkpA1 ASP 581 HA 0.10 0.04 0.49 -0.75 4.63 4.51 1rkpA1 ASP 581 HB2 0.26 0.20 0.15 -0.04 2.71 3.27 1rkpA1 ASP 581 HB3 0.27 -0.03 0.05 -0.04 2.70 2.94 1rkpA1 LEU 582 H 0.17 0.42 -0.40 -0.55 8.37 8.01 1rkpA1 LEU 582 HA 0.07 0.12 0.60 -0.75 4.35 4.38 1rkpA1 LEU 582 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 1rkpA1 LEU 582 HB3 0.05 -0.06 0.10 -0.04 1.64 1.69 1rkpA1 LEU 582 HG 0.40 0.08 0.01 -0.04 1.64 2.08 1rkpA1 LEU 582 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1rkpA1 LEU 582 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 1rkpA1 ASN 583 H 0.09 0.36 -0.69 -0.55 8.53 7.75 1rkpA1 ASN 583 HA 0.05 0.07 0.35 -0.75 4.76 4.48 1rkpA1 ASN 583 HB2 0.01 0.21 -0.04 -0.04 2.88 3.02 1rkpA1 ASN 583 HB3 -0.01 -0.14 0.20 -0.04 2.79 2.80 1rkpA1 ASN 583 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 1rkpA1 ASN 583 HD22 0.01 0.03 -0.19 -0.04 7.74 7.55 1rkpA1 LEU 584 H 0.13 0.45 -0.31 -0.55 8.37 8.09 1rkpA1 LEU 584 HA 0.26 0.06 0.40 -0.75 4.35 4.32 1rkpA1 LEU 584 HB2 0.30 0.02 0.03 -0.04 1.64 1.95 1rkpA1 LEU 584 HB3 0.33 -0.03 -0.01 -0.04 1.64 1.88 1rkpA1 LEU 584 HG 0.09 0.04 -0.14 -0.04 1.64 1.59 1rkpA1 LEU 584 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 1rkpA1 LEU 584 HD23 0.21 -0.02 -0.11 -0.04 0.89 0.93 1rkpA1 VAL 585 H 0.16 0.28 -0.18 -0.55 8.24 7.96 1rkpA1 VAL 585 HA 0.12 0.06 0.35 -0.75 4.13 3.91 1rkpA1 VAL 585 HB 0.10 -0.00 0.00 -0.04 2.12 2.18 1rkpA1 VAL 585 HG13 0.07 0.03 -0.12 -0.04 0.97 0.91 1rkpA1 VAL 585 HG23 0.14 0.01 -0.18 -0.04 0.95 0.88 1rkpA1 GLN 586 H 0.04 0.09 -0.35 -0.55 8.47 7.71 1rkpA1 GLN 586 HA 0.01 0.11 0.53 -0.75 4.36 4.26 1rkpA1 GLN 586 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1rkpA1 GLN 586 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 1rkpA1 GLN 586 HG2 -0.04 0.03 -0.27 -0.04 2.40 2.08 1rkpA1 GLN 586 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1rkpA1 GLN 586 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1rkpA1 GLN 586 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1rkpA1 ASN 587 H -0.11 0.67 0.08 -0.55 8.53 8.63 1rkpA1 ASN 587 HA -0.25 0.03 0.37 -0.75 4.76 4.15 1rkpA1 ASN 587 HB2 -0.50 0.11 0.12 -0.04 2.88 2.57 1rkpA1 ASN 587 HB3 -0.89 -0.09 0.06 -0.04 2.79 1.83 1rkpA1 ASN 587 HD21 -0.08 -0.03 0.03 -0.04 7.03 6.91 1rkpA1 ASN 587 HD22 -0.14 -0.03 0.01 -0.04 7.74 7.54 1rkpA1 PHE 588 H -0.02 0.26 -0.63 -0.55 8.34 7.40 1rkpA1 PHE 588 HA 0.02 0.18 0.78 -0.75 4.62 4.85 1rkpA1 PHE 588 HB2 0.03 0.17 0.01 -0.04 3.15 3.32 1rkpA1 PHE 588 HB3 0.02 -0.08 0.07 -0.04 3.06 3.03 1rkpA1 PHE 588 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 1rkpA1 PHE 588 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1rkpA1 PHE 588 HZ 0.02 -0.18 -0.23 -0.04 7.32 6.89 1rkpA1 GLN 589 H 0.02 0.36 -0.29 -0.55 8.47 8.02 1rkpA1 GLN 589 HA 0.03 0.12 0.38 -0.75 4.36 4.14 1rkpA1 GLN 589 HB2 0.04 0.00 0.09 -0.04 2.15 2.24 1rkpA1 GLN 589 HB3 0.02 -0.05 0.09 -0.04 2.02 2.03 1rkpA1 GLN 589 HG2 0.00 0.11 -0.01 -0.04 2.40 2.45 1rkpA1 GLN 589 HG3 0.03 -0.06 -0.40 -0.04 2.39 1.92 1rkpA1 GLN 589 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1rkpA1 GLN 589 HE22 0.01 0.04 -0.05 -0.04 7.69 7.64 1rkpA1 MET 590 H 0.07 0.32 0.00 -0.55 8.47 8.32 1rkpA1 MET 590 HA 0.02 0.11 0.62 -0.75 4.52 4.51 1rkpA1 MET 590 HB2 0.03 -0.10 0.03 -0.04 2.15 2.07 1rkpA1 MET 590 HB3 -0.04 -0.05 -0.03 -0.04 2.03 1.87 1rkpA1 MET 590 HG2 0.00 0.23 0.02 -0.04 2.63 2.84 1rkpA1 MET 590 HG3 0.12 0.05 -0.14 -0.04 2.56 2.55 1rkpA1 MET 590 HE3 0.17 0.05 -0.11 -0.04 2.10 2.17 1rkpA1 LYS 591 H 0.00 0.14 0.16 -0.55 8.42 8.17 1rkpA1 LYS 591 HA 0.04 0.16 0.62 -0.75 4.32 4.39 1rkpA1 LYS 591 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 1rkpA1 LYS 591 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 1rkpA1 LYS 591 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 1rkpA1 LYS 591 HG3 0.01 0.11 0.04 -0.04 1.46 1.59 1rkpA1 LYS 591 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1rkpA1 LYS 591 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1rkpA1 LYS 591 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1rkpA1 LYS 591 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1rkpA1 HIS 592 H 0.13 0.21 0.16 -0.55 8.41 8.37 1rkpA1 HIS 592 HA -0.01 0.09 0.30 -0.75 4.63 4.26 1rkpA1 HIS 592 HB2 0.00 0.05 0.15 -0.04 3.26 3.43 1rkpA1 HIS 592 HB3 0.00 -0.04 0.13 -0.04 3.20 3.25 1rkpA1 HIS 592 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 1rkpA1 HIS 592 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1rkpA1 GLU 593 H 0.07 0.11 -0.09 -0.55 8.60 8.14 1rkpA1 GLU 593 HA -0.08 0.11 0.39 -0.75 4.29 3.95 1rkpA1 GLU 593 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 1rkpA1 GLU 593 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1rkpA1 GLU 593 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 1rkpA1 GLU 593 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 1rkpA1 VAL 594 H -0.01 0.09 -0.39 -0.55 8.24 7.38 1rkpA1 VAL 594 HA 0.00 0.32 0.50 -0.75 4.13 4.20 1rkpA1 VAL 594 HB -0.02 0.07 0.05 -0.04 2.12 2.17 1rkpA1 VAL 594 HG13 -0.01 0.03 -0.53 -0.04 0.97 0.42 1rkpA1 VAL 594 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1rkpA1 LEU 595 H -0.07 0.52 -0.08 -0.55 8.37 8.20 1rkpA1 LEU 595 HA -0.09 0.03 0.38 -0.75 4.35 3.92 1rkpA1 LEU 595 HB2 -0.15 -0.01 -0.01 -0.04 1.64 1.43 1rkpA1 LEU 595 HB3 -0.15 0.12 0.07 -0.04 1.64 1.63 1rkpA1 LEU 595 HG -0.19 0.01 -0.24 -0.04 1.64 1.18 1rkpA1 LEU 595 HD13 -0.73 -0.01 -0.01 -0.04 0.93 0.14 1rkpA1 LEU 595 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.63 1rkpA1 CYS 596 H -0.17 0.53 -0.21 -0.55 8.50 8.11 1rkpA1 CYS 596 HA -0.10 0.02 0.35 -0.75 4.58 4.09 1rkpA1 CYS 596 HB2 -0.16 0.07 0.13 -0.04 2.97 2.97 1rkpA1 CYS 596 HB3 -0.11 -0.06 -0.07 -0.04 2.97 2.69 1rkpA1 ARG 597 H -0.04 0.56 -0.13 -0.55 8.46 8.30 1rkpA1 ARG 597 HA -0.05 -0.05 0.42 -0.75 4.34 3.90 1rkpA1 ARG 597 HB2 -0.02 0.11 0.21 -0.04 1.90 2.16 1rkpA1 ARG 597 HB3 0.02 0.22 0.17 -0.04 1.80 2.17 1rkpA1 ARG 597 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.46 1rkpA1 ARG 597 HG3 -0.03 -0.12 0.02 -0.04 1.67 1.49 1rkpA1 ARG 597 HD2 0.00 0.13 -0.09 -0.04 3.22 3.22 1rkpA1 ARG 597 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1rkpA1 TRP 598 H 0.16 0.65 -0.14 -0.55 7.97 8.10 1rkpA1 TRP 598 HA -0.06 0.03 0.39 -0.75 4.62 4.23 1rkpA1 TRP 598 HB2 -0.07 0.11 0.16 -0.04 3.23 3.39 1rkpA1 TRP 598 HB3 -0.13 0.06 0.17 -0.04 3.23 3.29 1rkpA1 TRP 598 HD1 -0.02 0.21 -0.02 -0.04 7.22 7.34 1rkpA1 TRP 598 HE1 0.02 0.01 -0.10 -0.04 10.20 10.09 1rkpA1 TRP 598 HE3 -0.15 0.06 -0.12 -0.04 7.59 7.35 1rkpA1 TRP 598 HZ2 0.12 0.03 -0.06 -0.04 7.44 7.49 1rkpA1 TRP 598 HZ3 0.29 -0.01 -0.09 -0.04 7.13 7.27 1rkpA1 TRP 598 HH2 0.29 0.03 -0.04 -0.04 7.19 7.42 1rkpA1 ILE 599 H 0.13 0.64 -0.11 -0.55 8.25 8.36 1rkpA1 ILE 599 HA -0.33 0.01 0.39 -0.75 4.18 3.49 1rkpA1 ILE 599 HB -0.04 0.12 0.15 -0.04 1.89 2.07 1rkpA1 ILE 599 HG12 0.34 -0.06 -0.01 -0.04 1.49 1.72 1rkpA1 ILE 599 HG13 0.27 0.22 0.08 -0.04 1.21 1.75 1rkpA1 ILE 599 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1rkpA1 ILE 599 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 1rkpA1 LEU 600 H -0.16 0.57 -0.23 -0.55 8.37 8.00 1rkpA1 LEU 600 HA -0.35 -0.04 0.43 -0.75 4.35 3.64 1rkpA1 LEU 600 HB2 -0.14 0.15 0.12 -0.04 1.64 1.73 1rkpA1 LEU 600 HB3 -0.17 -0.09 0.01 -0.04 1.64 1.35 1rkpA1 LEU 600 HG -0.14 0.23 0.04 -0.04 1.64 1.73 1rkpA1 LEU 600 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1rkpA1 LEU 600 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.56 1rkpA1 SER 601 H -0.25 0.57 -0.15 -0.55 8.46 8.09 1rkpA1 SER 601 HA -0.18 -0.01 0.47 -0.75 4.49 4.01 1rkpA1 SER 601 HB2 -0.29 0.12 0.15 -0.04 3.95 3.88 1rkpA1 SER 601 HB3 -0.17 -0.05 0.01 -0.04 3.93 3.68 1rkpA1 VAL 602 H -0.58 0.64 -0.09 -0.55 8.24 7.66 1rkpA1 VAL 602 HA -0.30 0.02 0.35 -0.75 4.13 3.44 1rkpA1 VAL 602 HB -0.59 0.10 0.19 -0.04 2.12 1.77 1rkpA1 VAL 602 HG13 0.16 -0.03 -0.20 -0.04 0.97 0.86 1rkpA1 VAL 602 HG23 -1.36 0.03 -0.02 -0.04 0.95 -0.44 1rkpA1 LYS 603 H -0.58 0.64 -0.05 -0.55 8.42 7.88 1rkpA1 LYS 603 HA -0.47 -0.05 0.35 -0.75 4.32 3.40 1rkpA1 LYS 603 HB2 -1.71 0.03 0.10 -0.04 1.87 0.25 1rkpA1 LYS 603 HB3 -0.68 0.08 0.13 -0.04 1.79 1.28 1rkpA1 LYS 603 HG2 -0.58 0.02 -0.18 -0.04 1.46 0.68 1rkpA1 LYS 603 HG3 -2.18 -0.09 0.02 -0.04 1.46 -0.84 1rkpA1 LYS 603 HD2 -0.52 -0.10 -0.02 -0.04 1.69 1.00 1rkpA1 LYS 603 HD3 -0.87 0.01 -0.04 -0.04 1.68 0.73 1rkpA1 LYS 603 HE2 -0.41 0.05 -0.02 -0.04 2.99 2.57 1rkpA1 LYS 603 HE3 -0.34 0.08 -0.07 -0.04 2.99 2.61 1rkpA1 LYS 604 H -0.28 0.57 -0.25 -0.55 8.42 7.91 1rkpA1 LYS 604 HA -0.12 -0.06 0.44 -0.75 4.32 3.82 1rkpA1 LYS 604 HB2 -0.16 -0.02 0.17 -0.04 1.87 1.82 1rkpA1 LYS 604 HB3 -0.15 0.14 0.17 -0.04 1.79 1.91 1rkpA1 LYS 604 HG2 -0.08 0.02 -0.07 -0.04 1.46 1.30 1rkpA1 LYS 604 HG3 -0.08 -0.08 0.10 -0.04 1.46 1.36 1rkpA1 LYS 604 HD2 -0.09 -0.07 0.01 -0.04 1.69 1.50 1rkpA1 LYS 604 HD3 -0.09 0.04 -0.00 -0.04 1.68 1.58 1rkpA1 LYS 604 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.90 1rkpA1 LYS 604 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.87 1rkpA1 ASN 605 H -0.12 0.49 -0.45 -0.55 8.53 7.90 1rkpA1 ASN 605 HA -0.08 0.13 0.81 -0.75 4.76 4.87 1rkpA1 ASN 605 HB2 -0.18 0.16 0.15 -0.04 2.88 2.97 1rkpA1 ASN 605 HB3 -0.19 -0.15 0.19 -0.04 2.79 2.60 1rkpA1 ASN 605 HD21 -0.10 -0.11 -0.04 -0.04 7.03 6.73 1rkpA1 ASN 605 HD22 -0.16 0.40 -0.01 -0.04 7.74 7.93 1rkpA1 TYR 606 H 0.11 0.48 -0.26 -0.55 8.29 8.07 1rkpA1 TYR 606 HA 0.07 0.02 0.84 -0.75 4.56 4.74 1rkpA1 TYR 606 HB2 0.15 0.15 0.12 -0.04 3.06 3.44 1rkpA1 TYR 606 HB3 0.13 -0.20 0.00 -0.04 2.98 2.87 1rkpA1 TYR 606 HD2 0.13 0.11 -0.15 -0.04 7.15 7.19 1rkpA1 TYR 606 HE2 0.04 0.05 -0.25 -0.04 6.85 6.64 1rkpA1 ARG 607 H 0.20 0.29 0.16 -0.55 8.46 8.56 1rkpA1 ARG 607 HA 0.07 0.18 0.93 -0.75 4.34 4.76 1rkpA1 ARG 607 HB2 0.11 0.15 0.22 -0.04 1.90 2.33 1rkpA1 ARG 607 HB3 0.06 -0.13 0.06 -0.04 1.80 1.75 1rkpA1 ARG 607 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1rkpA1 ARG 607 HG3 0.05 -0.00 -0.26 -0.04 1.67 1.42 1rkpA1 ARG 607 HD2 0.08 0.33 -0.12 -0.04 3.22 3.47 1rkpA1 ARG 607 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 1rkpA1 LYS 608 H 0.06 0.26 0.16 -0.55 8.42 8.35 1rkpA1 LYS 608 HA 0.09 0.07 0.37 -0.75 4.32 4.10 1rkpA1 LYS 608 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 1rkpA1 LYS 608 HB3 0.04 0.02 0.05 -0.04 1.79 1.85 1rkpA1 LYS 608 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1rkpA1 LYS 608 HG3 0.07 -0.03 0.08 -0.04 1.46 1.54 1rkpA1 LYS 608 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1rkpA1 LYS 608 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1rkpA1 LYS 608 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1rkpA1 LYS 608 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1rkpA1 ASN 609 H 0.05 0.04 -0.33 -0.55 8.53 7.73 1rkpA1 ASN 609 HA 0.03 0.10 0.41 -0.75 4.76 4.54 1rkpA1 ASN 609 HB2 0.03 0.02 0.06 -0.04 2.88 2.95 1rkpA1 ASN 609 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1rkpA1 ASN 609 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 1rkpA1 ASN 609 HD22 0.03 0.02 -0.07 -0.04 7.74 7.67 1rkpA1 VAL 610 H 0.08 0.37 -0.44 -0.55 8.24 7.70 1rkpA1 VAL 610 HA 0.08 0.00 0.55 -0.75 4.13 4.01 1rkpA1 VAL 610 HB 0.12 0.29 0.04 -0.04 2.12 2.52 1rkpA1 VAL 610 HG13 0.14 -0.10 -0.18 -0.04 0.97 0.79 1rkpA1 VAL 610 HG23 0.12 0.03 -0.11 -0.04 0.95 0.95 1rkpA1 ALA 611 H 0.06 0.11 0.12 -0.55 8.40 8.14 1rkpA1 ALA 611 HA 0.04 0.13 0.24 -0.75 4.34 3.99 1rkpA1 ALA 611 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1rkpA1 TYR 612 H 0.05 -0.08 -0.14 -0.55 8.29 7.58 1rkpA1 TYR 612 HA -0.12 0.29 1.09 -0.75 4.56 5.07 1rkpA1 TYR 612 HB2 -0.25 0.02 -0.33 -0.04 3.06 2.45 1rkpA1 TYR 612 HB3 -0.41 -0.07 0.03 -0.04 2.98 2.49 1rkpA1 TYR 612 HD2 -0.56 -0.01 -0.03 -0.04 7.15 6.51 1rkpA1 TYR 612 HE2 -0.39 0.04 0.00 -0.04 6.85 6.46 1rkpA1 HIS 613 H -0.10 -0.03 -0.02 -0.55 8.41 7.72 1rkpA1 HIS 613 HA -0.35 0.13 0.55 -0.75 4.63 4.21 1rkpA1 HIS 613 HB2 -0.35 -0.13 0.16 -0.04 3.26 2.91 1rkpA1 HIS 613 HB3 -0.42 0.10 0.12 -0.04 3.20 2.96 1rkpA1 HIS 613 HD2 -0.21 0.09 -0.01 -0.04 6.97 6.80 1rkpA1 HIS 613 HE1 0.11 0.02 0.02 -0.04 7.75 7.86 1rkpA1 ASN 614 H -0.17 0.37 0.24 -0.55 8.53 8.43 1rkpA1 ASN 614 HA 0.21 0.16 0.66 -0.75 4.76 5.03 1rkpA1 ASN 614 HB2 0.09 -0.21 0.00 -0.04 2.88 2.73 1rkpA1 ASN 614 HB3 0.07 0.37 -0.22 -0.04 2.79 2.97 1rkpA1 ASN 614 HD21 -0.01 0.10 -0.12 -0.04 7.03 6.95 1rkpA1 ASN 614 HD22 0.01 0.61 -0.29 -0.04 7.74 8.03 1rkpA1 TRP 615 H 0.20 0.22 0.03 -0.55 7.97 7.87 1rkpA1 TRP 615 HA -0.89 0.14 0.37 -0.75 4.62 3.49 1rkpA1 TRP 615 HB2 -0.06 0.20 0.15 -0.04 3.23 3.49 1rkpA1 TRP 615 HB3 -0.08 -0.03 0.12 -0.04 3.23 3.20 1rkpA1 TRP 615 HD1 -0.09 -0.01 -0.09 -0.04 7.22 6.98 1rkpA1 TRP 615 HE1 -0.28 -0.02 -0.07 -0.04 10.20 9.79 1rkpA1 TRP 615 HE3 -0.20 0.09 -0.03 -0.04 7.59 7.41 1rkpA1 TRP 615 HZ2 -0.23 -0.01 -0.21 -0.04 7.44 6.94 1rkpA1 TRP 615 HZ3 -0.01 0.10 -0.07 -0.04 7.13 7.11 1rkpA1 TRP 615 HH2 0.08 0.02 -0.05 -0.04 7.19 7.20 1rkpA1 ARG 616 H -0.07 0.14 -0.16 -0.55 8.46 7.82 1rkpA1 ARG 616 HA -0.48 0.05 0.36 -0.75 4.34 3.52 1rkpA1 ARG 616 HB2 -0.05 0.06 0.02 -0.04 1.90 1.89 1rkpA1 ARG 616 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.71 1rkpA1 ARG 616 HG2 0.08 -0.03 0.02 -0.04 1.67 1.69 1rkpA1 ARG 616 HG3 0.06 0.07 -0.02 -0.04 1.67 1.75 1rkpA1 ARG 616 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1rkpA1 ARG 616 HD3 -0.23 -0.07 -0.11 -0.04 3.22 2.78 1rkpA1 HIS 617 H -0.23 0.18 -0.28 -0.55 8.41 7.53 1rkpA1 HIS 617 HA -0.29 0.04 0.47 -0.75 4.63 4.10 1rkpA1 HIS 617 HB2 -0.94 0.11 0.17 -0.04 3.26 2.57 1rkpA1 HIS 617 HB3 -0.47 0.04 0.27 -0.04 3.20 2.99 1rkpA1 HIS 617 HD2 -0.15 -0.04 -0.07 -0.04 6.97 6.66 1rkpA1 HIS 617 HE1 0.15 0.35 0.12 -0.04 7.75 8.33 1rkpA1 ALA 618 H -0.55 0.37 -0.08 -0.55 8.40 7.59 1rkpA1 ALA 618 HA -0.39 0.10 0.38 -0.75 4.34 3.67 1rkpA1 ALA 618 HB3 -0.54 0.04 0.08 -0.04 1.41 0.95 1rkpA1 PHE 619 H -0.85 0.74 -0.05 -0.55 8.34 7.62 1rkpA1 PHE 619 HA -0.63 0.01 0.38 -0.75 4.62 3.63 1rkpA1 PHE 619 HB2 -2.14 -0.01 0.03 -0.04 3.15 0.99 1rkpA1 PHE 619 HB3 -0.92 0.04 0.12 -0.04 3.06 2.26 1rkpA1 PHE 619 HD2 -0.19 0.01 -0.05 -0.04 7.28 7.01 1rkpA1 PHE 619 HE2 0.16 -0.02 -0.10 -0.04 7.38 7.39 1rkpA1 PHE 619 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 1rkpA1 ASN 620 H -0.31 0.63 -0.19 -0.55 8.53 8.12 1rkpA1 ASN 620 HA -0.37 -0.04 0.39 -0.75 4.76 3.98 1rkpA1 ASN 620 HB2 -0.14 0.16 0.22 -0.04 2.88 3.08 1rkpA1 ASN 620 HB3 -0.06 -0.01 -0.04 -0.04 2.79 2.64 1rkpA1 ASN 620 HD21 -0.08 -0.21 -0.02 -0.04 7.03 6.68 1rkpA1 ASN 620 HD22 -0.06 0.11 -0.10 -0.04 7.74 7.65 1rkpA1 THR 621 H -0.32 0.58 -0.24 -0.55 8.28 7.75 1rkpA1 THR 621 HA -0.11 0.13 0.35 -0.75 4.39 4.01 1rkpA1 THR 621 HB -0.14 0.20 0.09 -0.04 4.32 4.43 1rkpA1 THR 621 HG23 -0.22 -0.05 -0.25 -0.04 1.22 0.65 1rkpA1 ALA 622 H -0.23 0.55 -0.27 -0.55 8.40 7.91 1rkpA1 ALA 622 HA -0.08 -0.00 0.42 -0.75 4.34 3.93 1rkpA1 ALA 622 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1rkpA1 GLN 623 H -0.45 0.60 -0.12 -0.55 8.47 7.95 1rkpA1 GLN 623 HA -0.35 -0.03 0.41 -0.75 4.36 3.64 1rkpA1 GLN 623 HB2 -1.02 -0.00 0.05 -0.04 2.15 1.14 1rkpA1 GLN 623 HB3 -0.48 0.13 0.12 -0.04 2.02 1.76 1rkpA1 GLN 623 HG2 -0.74 -0.02 0.06 -0.04 2.40 1.66 1rkpA1 GLN 623 HG3 -1.99 -0.06 -0.07 -0.04 2.39 0.23 1rkpA1 GLN 623 HE21 -0.12 0.14 -0.26 -0.04 6.97 6.68 1rkpA1 GLN 623 HE22 -0.29 0.27 -0.10 -0.04 7.69 7.53 1rkpA1 CYS 624 H -0.15 0.65 -0.21 -0.55 8.50 8.24 1rkpA1 CYS 624 HA -0.00 0.00 0.34 -0.75 4.58 4.17 1rkpA1 CYS 624 HB2 0.01 0.07 0.12 -0.04 2.97 3.13 1rkpA1 CYS 624 HB3 -0.01 0.16 0.15 -0.04 2.97 3.23 1rkpA1 MET 625 H -0.06 0.44 -0.32 -0.55 8.47 7.98 1rkpA1 MET 625 HA -0.01 -0.00 0.35 -0.75 4.52 4.10 1rkpA1 MET 625 HB2 -0.05 0.08 0.08 -0.04 2.15 2.22 1rkpA1 MET 625 HB3 -0.03 0.15 0.14 -0.04 2.03 2.25 1rkpA1 MET 625 HG2 -0.03 -0.02 -0.24 -0.04 2.63 2.30 1rkpA1 MET 625 HG3 -0.02 -0.05 -0.25 -0.04 2.56 2.20 1rkpA1 MET 625 HE3 -0.08 0.02 -0.13 -0.04 2.10 1.87 1rkpA1 PHE 626 H 0.05 0.67 -0.14 -0.55 8.34 8.37 1rkpA1 PHE 626 HA -0.10 -0.04 0.38 -0.75 4.62 4.10 1rkpA1 PHE 626 HB2 -0.15 -0.01 0.10 -0.04 3.15 3.05 1rkpA1 PHE 626 HB3 -0.21 0.27 0.21 -0.04 3.06 3.28 1rkpA1 PHE 626 HD2 -0.15 0.21 -0.10 -0.04 7.28 7.20 1rkpA1 PHE 626 HE2 -0.07 -0.05 -0.16 -0.04 7.38 7.05 1rkpA1 PHE 626 HZ -0.04 -0.07 -0.08 -0.04 7.32 7.09 1rkpA1 ALA 627 H -0.05 0.77 -0.08 -0.55 8.40 8.49 1rkpA1 ALA 627 HA -0.38 -0.11 0.46 -0.75 4.34 3.56 1rkpA1 ALA 627 HB3 -0.57 0.05 -0.09 -0.04 1.41 0.76 1rkpA1 ALA 628 H -0.02 0.74 -0.20 -0.55 8.40 8.38 1rkpA1 ALA 628 HA 0.34 -0.01 0.38 -0.75 4.34 4.30 1rkpA1 ALA 628 HB3 0.15 0.03 0.04 -0.04 1.41 1.59 1rkpA1 LEU 629 H -0.11 0.56 -0.32 -0.55 8.37 7.96 1rkpA1 LEU 629 HA -0.02 -0.13 0.42 -0.75 4.35 3.88 1rkpA1 LEU 629 HB2 -0.23 0.18 0.16 -0.04 1.64 1.70 1rkpA1 LEU 629 HB3 -0.12 -0.09 -0.03 -0.04 1.64 1.36 1rkpA1 LEU 629 HG -0.04 0.25 -0.03 -0.04 1.64 1.78 1rkpA1 LEU 629 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1rkpA1 LEU 629 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.66 1rkpA1 LYS 630 H -0.38 0.69 -0.01 -0.55 8.42 8.16 1rkpA1 LYS 630 HA -0.20 0.07 0.62 -0.75 4.32 4.07 1rkpA1 LYS 630 HB2 -0.50 -0.00 0.25 -0.04 1.87 1.58 1rkpA1 LYS 630 HB3 -0.27 -0.04 0.08 -0.04 1.79 1.52 1rkpA1 LYS 630 HG2 -1.08 0.11 0.02 -0.04 1.46 0.48 1rkpA1 LYS 630 HG3 -1.01 -0.07 -0.03 -0.04 1.46 0.31 1rkpA1 LYS 630 HD2 -0.19 -0.04 -0.01 -0.04 1.69 1.41 1rkpA1 LYS 630 HD3 -0.24 0.00 -0.07 -0.04 1.68 1.33 1rkpA1 LYS 630 HE2 -0.26 -0.01 -0.14 -0.04 2.99 2.55 1rkpA1 LYS 630 HE3 -0.09 -0.08 -0.09 -0.04 2.99 2.69 1rkpA1 ALA 631 H -0.27 0.15 0.21 -0.55 8.40 7.95 1rkpA1 ALA 631 HA -0.05 -0.03 0.40 -0.75 4.34 3.91 1rkpA1 ALA 631 HB3 -0.27 0.02 0.18 -0.04 1.41 1.30 1rkpA1 GLY 632 H 0.01 0.56 -0.24 -0.55 8.43 8.21 1rkpA1 GLY 632 HA2 0.26 0.08 0.22 -0.51 4.01 4.06 1rkpA1 GLY 632 HA3 0.29 0.01 0.26 -0.51 4.01 4.05 1rkpA1 LYS 633 H 0.01 0.61 -0.73 -0.55 8.42 7.76 1rkpA1 LYS 633 HA 0.00 0.09 0.35 -0.75 4.32 4.02 1rkpA1 LYS 633 HB2 0.05 0.06 -0.16 -0.04 1.87 1.79 1rkpA1 LYS 633 HB3 0.03 -0.11 0.22 -0.04 1.79 1.88 1rkpA1 LYS 633 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1rkpA1 LYS 633 HG3 0.03 0.20 -0.11 -0.04 1.46 1.54 1rkpA1 LYS 633 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1rkpA1 LYS 633 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 1rkpA1 LYS 633 HE2 0.01 -0.04 0.02 -0.04 2.99 2.95 1rkpA1 LYS 633 HE3 0.03 0.08 0.03 -0.04 2.99 3.08 1rkpA1 ILE 634 H 0.05 0.41 -0.20 -0.55 8.25 7.97 1rkpA1 ILE 634 HA 0.10 0.12 0.53 -0.75 4.18 4.17 1rkpA1 ILE 634 HB 0.09 -0.01 -0.23 -0.04 1.89 1.70 1rkpA1 ILE 634 HG12 0.24 -0.03 -0.09 -0.04 1.49 1.57 1rkpA1 ILE 634 HG13 0.15 0.22 -0.17 -0.04 1.21 1.37 1rkpA1 ILE 634 HG23 0.24 -0.03 -0.18 -0.04 0.93 0.92 1rkpA1 ILE 634 HD13 0.18 -0.05 -0.13 -0.04 0.88 0.84 1rkpA1 GLN 635 H -0.00 0.50 0.06 -0.55 8.47 8.48 1rkpA1 GLN 635 HA 0.01 -0.01 0.31 -0.75 4.36 3.91 1rkpA1 GLN 635 HB2 -0.06 -0.03 0.01 -0.04 2.15 2.03 1rkpA1 GLN 635 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1rkpA1 GLN 635 HG2 -0.01 0.01 -0.27 -0.04 2.40 2.09 1rkpA1 GLN 635 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 1rkpA1 GLN 635 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 1rkpA1 GLN 635 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1rkpA1 ASN 636 H 0.01 0.21 -0.35 -0.55 8.53 7.86 1rkpA1 ASN 636 HA 0.01 0.06 0.40 -0.75 4.76 4.47 1rkpA1 ASN 636 HB2 0.01 0.12 0.01 -0.04 2.88 2.98 1rkpA1 ASN 636 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 1rkpA1 ASN 636 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 1rkpA1 ASN 636 HD22 0.01 0.15 0.05 -0.04 7.74 7.91 1rkpA1 LYS 637 H 0.04 0.51 -0.38 -0.55 8.42 8.03 1rkpA1 LYS 637 HA 0.01 0.10 0.71 -0.75 4.32 4.38 1rkpA1 LYS 637 HB2 0.04 0.11 0.07 -0.04 1.87 2.06 1rkpA1 LYS 637 HB3 -0.03 -0.10 0.15 -0.04 1.79 1.76 1rkpA1 LYS 637 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1rkpA1 LYS 637 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1rkpA1 LYS 637 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1rkpA1 LYS 637 HD3 -0.06 -0.09 0.02 -0.04 1.68 1.52 1rkpA1 LYS 637 HE2 0.01 -0.09 0.03 -0.04 2.99 2.91 1rkpA1 LYS 637 HE3 0.03 0.05 0.05 -0.04 2.99 3.07 1rkpA1 LEU 638 H 0.04 0.46 -0.27 -0.55 8.37 8.05 1rkpA1 LEU 638 HA 0.05 0.14 0.90 -0.75 4.35 4.68 1rkpA1 LEU 638 HB2 0.06 0.07 -0.06 -0.04 1.64 1.67 1rkpA1 LEU 638 HB3 0.06 -0.19 0.05 -0.04 1.64 1.53 1rkpA1 LEU 638 HG 0.13 0.12 -0.32 -0.04 1.64 1.54 1rkpA1 LEU 638 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 1rkpA1 LEU 638 HD23 0.20 0.08 -0.14 -0.04 0.89 0.98 1rkpA1 THR 639 H 0.04 0.04 0.15 -0.55 8.28 7.96 1rkpA1 THR 639 HA 0.04 0.29 0.70 -0.75 4.39 4.66 1rkpA1 THR 639 HB 0.05 -0.04 0.18 -0.04 4.32 4.47 1rkpA1 THR 639 HG23 0.03 0.06 0.01 -0.04 1.22 1.28 1rkpA1 ASP 640 H 0.07 0.20 0.17 -0.55 8.40 8.30 1rkpA1 ASP 640 HA 0.11 0.19 0.43 -0.75 4.63 4.60 1rkpA1 ASP 640 HB2 0.15 -0.05 0.15 -0.04 2.71 2.92 1rkpA1 ASP 640 HB3 0.28 0.05 -0.02 -0.04 2.70 2.97 1rkpA1 LEU 641 H 0.13 0.09 -0.10 -0.55 8.37 7.95 1rkpA1 LEU 641 HA -0.01 0.13 0.42 -0.75 4.35 4.14 1rkpA1 LEU 641 HB2 0.05 -0.02 0.04 -0.04 1.64 1.66 1rkpA1 LEU 641 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 1rkpA1 LEU 641 HG 0.16 -0.03 0.04 -0.04 1.64 1.77 1rkpA1 LEU 641 HD13 0.05 0.01 0.03 -0.04 0.93 0.99 1rkpA1 LEU 641 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.82 1rkpA1 GLU 642 H 0.04 0.06 -0.35 -0.55 8.60 7.81 1rkpA1 GLU 642 HA 0.00 0.08 0.43 -0.75 4.29 4.05 1rkpA1 GLU 642 HB2 0.04 0.09 0.10 -0.04 2.09 2.28 1rkpA1 GLU 642 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 1rkpA1 GLU 642 HG2 0.02 0.05 -0.01 -0.04 2.34 2.35 1rkpA1 GLU 642 HG3 0.03 -0.13 0.04 -0.04 2.34 2.24 1rkpA1 ILE 643 H 0.04 0.47 -0.19 -0.55 8.25 8.03 1rkpA1 ILE 643 HA 0.01 0.05 0.35 -0.75 4.18 3.83 1rkpA1 ILE 643 HB 0.06 0.07 0.11 -0.04 1.89 2.10 1rkpA1 ILE 643 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.37 1rkpA1 ILE 643 HG13 0.04 0.04 -0.07 -0.04 1.21 1.18 1rkpA1 ILE 643 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1rkpA1 ILE 643 HD13 0.03 0.04 -0.09 -0.04 0.88 0.81 1rkpA1 LEU 644 H 0.03 0.52 -0.20 -0.55 8.37 8.17 1rkpA1 LEU 644 HA -0.05 0.02 0.37 -0.75 4.35 3.94 1rkpA1 LEU 644 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1rkpA1 LEU 644 HB3 -0.13 0.05 0.16 -0.04 1.64 1.68 1rkpA1 LEU 644 HG -0.16 -0.01 -0.31 -0.04 1.64 1.12 1rkpA1 LEU 644 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1rkpA1 LEU 644 HD23 -0.81 -0.01 -0.06 -0.04 0.89 -0.03 1rkpA1 ALA 645 H -0.04 0.51 -0.22 -0.55 8.40 8.10 1rkpA1 ALA 645 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1rkpA1 ALA 645 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1rkpA1 LEU 646 H -0.01 0.59 -0.19 -0.55 8.37 8.21 1rkpA1 LEU 646 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1rkpA1 LEU 646 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 1rkpA1 LEU 646 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.46 1rkpA1 LEU 646 HG -0.02 0.11 0.02 -0.04 1.64 1.71 1rkpA1 LEU 646 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1rkpA1 LEU 646 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1rkpA1 LEU 647 H -0.05 0.55 -0.19 -0.55 8.37 8.13 1rkpA1 LEU 647 HA -0.04 0.02 0.35 -0.75 4.35 3.93 1rkpA1 LEU 647 HB2 -0.17 0.06 0.06 -0.04 1.64 1.55 1rkpA1 LEU 647 HB3 -0.29 0.07 0.08 -0.04 1.64 1.46 1rkpA1 LEU 647 HG -0.38 -0.01 -0.22 -0.04 1.64 0.98 1rkpA1 LEU 647 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1rkpA1 LEU 647 HD23 -1.01 -0.01 -0.15 -0.04 0.89 -0.31 1rkpA1 ILE 648 H 0.02 0.48 -0.20 -0.55 8.25 8.00 1rkpA1 ILE 648 HA 0.45 0.01 0.37 -0.75 4.18 4.26 1rkpA1 ILE 648 HB 0.09 0.10 0.09 -0.04 1.89 2.12 1rkpA1 ILE 648 HG12 -0.16 -0.05 -0.03 -0.04 1.49 1.21 1rkpA1 ILE 648 HG13 0.03 0.05 0.03 -0.04 1.21 1.28 1rkpA1 ILE 648 HG23 0.32 -0.01 -0.18 -0.04 0.93 1.01 1rkpA1 ILE 648 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.58 1rkpA1 ALA 649 H 0.10 0.66 -0.17 -0.55 8.40 8.45 1rkpA1 ALA 649 HA 0.19 -0.01 0.34 -0.75 4.34 4.11 1rkpA1 ALA 649 HB3 0.07 0.01 0.04 -0.04 1.41 1.50 1rkpA1 ALA 650 H 0.07 0.79 -0.09 -0.55 8.40 8.62 1rkpA1 ALA 650 HA 0.02 -0.00 0.30 -0.75 4.34 3.90 1rkpA1 ALA 650 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 1rkpA1 LEU 651 H 0.20 0.50 -0.24 -0.55 8.37 8.28 1rkpA1 LEU 651 HA 0.12 0.03 0.29 -0.75 4.35 4.04 1rkpA1 LEU 651 HB2 0.48 0.13 0.09 -0.04 1.64 2.30 1rkpA1 LEU 651 HB3 0.38 -0.09 -0.03 -0.04 1.64 1.85 1rkpA1 LEU 651 HG 0.22 0.05 0.04 -0.04 1.64 1.91 1rkpA1 LEU 651 HD13 0.71 -0.02 -0.09 -0.04 0.93 1.49 1rkpA1 LEU 651 HD23 0.30 -0.02 -0.07 -0.04 0.89 1.07 1rkpA1 SER 652 H 0.27 0.44 -0.31 -0.55 8.46 8.31 1rkpA1 SER 652 HA 0.22 0.11 0.84 -0.75 4.49 4.91 1rkpA1 SER 652 HB2 0.23 0.03 -0.01 -0.04 3.95 4.16 1rkpA1 SER 652 HB3 0.14 -0.09 0.09 -0.04 3.93 4.03 1rkpA1 HIS 653 H 0.32 0.59 -0.08 -0.55 8.41 8.69 1rkpA1 HIS 653 HA 0.11 -0.00 0.23 -0.75 4.63 4.21 1rkpA1 HIS 653 HB2 0.08 -0.05 0.10 -0.04 3.26 3.35 1rkpA1 HIS 653 HB3 0.07 0.21 0.05 -0.04 3.20 3.49 1rkpA1 HIS 653 HD2 0.12 -0.05 -0.14 -0.04 6.97 6.86 1rkpA1 HIS 653 HE1 -0.38 -0.02 -0.05 -0.04 7.75 7.25 1rkpA1 ASP 654 H -0.17 0.14 -0.46 -0.55 8.40 7.36 1rkpA1 ASP 654 HA -1.09 0.22 0.91 -0.75 4.63 3.91 1rkpA1 ASP 654 HB2 -0.09 0.02 -0.07 -0.04 2.71 2.53 1rkpA1 ASP 654 HB3 0.11 -0.10 0.10 -0.04 2.70 2.76 1rkpA1 LEU 655 H -0.18 0.50 -0.08 -0.55 8.37 8.07 1rkpA1 LEU 655 HA -1.11 -0.02 0.37 -0.75 4.35 2.83 1rkpA1 LEU 655 HB2 -0.10 0.09 0.18 -0.04 1.64 1.77 1rkpA1 LEU 655 HB3 -0.23 0.00 -0.02 -0.04 1.64 1.35 1rkpA1 LEU 655 HG -0.16 -0.01 0.13 -0.04 1.64 1.56 1rkpA1 LEU 655 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1rkpA1 LEU 655 HD23 -0.43 -0.03 -0.02 -0.04 0.89 0.38 1rkpA1 ASP 656 H -0.37 0.45 0.38 -0.55 8.40 8.31 1rkpA1 ASP 656 HA -0.01 0.06 0.38 -0.75 4.63 4.31 1rkpA1 ASP 656 HB2 -0.04 -0.00 -0.15 -0.04 2.71 2.48 1rkpA1 ASP 656 HB3 0.17 0.12 -0.03 -0.04 2.70 2.93 1rkpA1 HIS 657 H 0.17 0.36 -0.23 -0.55 8.41 8.17 1rkpA1 HIS 657 HA 0.21 -0.03 0.39 -0.75 4.63 4.45 1rkpA1 HIS 657 HB2 0.08 0.42 0.15 -0.04 3.26 3.88 1rkpA1 HIS 657 HB3 0.17 0.05 0.11 -0.04 3.20 3.48 1rkpA1 HIS 657 HD2 -0.11 0.10 0.02 -0.04 6.97 6.93 1rkpA1 HIS 657 HE1 -0.05 -0.06 -0.31 -0.04 7.75 7.28 1rkpA1 ARG 658 H -0.02 0.10 0.20 -0.55 8.46 8.19 1rkpA1 ARG 658 HA 0.13 0.24 0.95 -0.75 4.34 4.90 1rkpA1 ARG 658 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1rkpA1 ARG 658 HB3 0.04 -0.05 0.18 -0.04 1.80 1.93 1rkpA1 ARG 658 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.61 1rkpA1 ARG 658 HG3 0.03 0.29 -0.11 -0.04 1.67 1.84 1rkpA1 ARG 658 HD2 0.03 -0.13 0.03 -0.04 3.22 3.11 1rkpA1 ARG 658 HD3 -0.05 -0.08 0.03 -0.04 3.22 3.08 1rkpA1 GLY 659 H 0.82 0.04 -0.09 -0.55 8.43 8.65 1rkpA1 GLY 659 HA2 0.31 -0.06 0.38 -0.51 4.01 4.13 1rkpA1 GLY 659 HA3 0.19 0.23 0.88 -0.51 4.01 4.79 1rkpA1 VAL 660 H 0.32 0.13 0.13 -0.55 8.24 8.26 1rkpA1 VAL 660 HA 0.18 0.05 0.38 -0.75 4.13 3.99 1rkpA1 VAL 660 HB -0.03 0.06 0.06 -0.04 2.12 2.17 1rkpA1 VAL 660 HG13 0.42 -0.02 0.08 -0.04 0.97 1.40 1rkpA1 VAL 660 HG23 0.12 0.02 -0.06 -0.04 0.95 0.98 1rkpA1 ASN 661 H 0.09 0.04 -0.36 -0.55 8.53 7.76 1rkpA1 ASN 661 HA -0.00 0.18 0.73 -0.75 4.76 4.91 1rkpA1 ASN 661 HB2 0.04 -0.04 -0.02 -0.04 2.88 2.83 1rkpA1 ASN 661 HB3 0.02 -0.00 0.25 -0.04 2.79 3.02 1rkpA1 ASN 661 HD21 -0.04 0.57 0.20 -0.04 7.03 7.72 1rkpA1 ASN 661 HD22 0.03 0.40 0.03 -0.04 7.74 8.16 1rkpA1 ASN 662 H 0.06 0.58 -0.40 -0.55 8.53 8.23 1rkpA1 ASN 662 HA 0.04 0.14 0.86 -0.75 4.76 5.05 1rkpA1 ASN 662 HB2 0.06 0.10 -0.03 -0.04 2.88 2.97 1rkpA1 ASN 662 HB3 0.05 0.02 -0.06 -0.04 2.79 2.75 1rkpA1 ASN 662 HD21 0.02 -0.02 0.04 -0.04 7.03 7.04 1rkpA1 ASN 662 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 1rkpA1 SER 663 H 0.04 0.21 0.16 -0.55 8.46 8.32 1rkpA1 SER 663 HA -0.02 0.19 0.75 -0.75 4.49 4.66 1rkpA1 SER 663 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1rkpA1 SER 663 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.96 1rkpA1 TYR 664 H 0.13 0.09 -0.07 -0.55 8.29 7.90 1rkpA1 TYR 664 HA -0.04 0.10 0.33 -0.75 4.56 4.19 1rkpA1 TYR 664 HB2 -0.03 0.02 0.12 -0.04 3.06 3.13 1rkpA1 TYR 664 HB3 -0.05 -0.06 0.11 -0.04 2.98 2.94 1rkpA1 TYR 664 HD2 -0.05 -0.01 -0.11 -0.04 7.15 6.94 1rkpA1 TYR 664 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.76 1rkpA1 ILE 665 H 0.09 0.13 -0.09 -0.55 8.25 7.83 1rkpA1 ILE 665 HA -0.09 0.08 0.28 -0.75 4.18 3.70 1rkpA1 ILE 665 HB -0.17 -0.04 -0.02 -0.04 1.89 1.62 1rkpA1 ILE 665 HG12 -0.23 0.06 0.03 -0.04 1.49 1.31 1rkpA1 ILE 665 HG13 -0.02 -0.11 0.07 -0.04 1.21 1.10 1rkpA1 ILE 665 HG23 -0.53 0.02 -0.14 -0.04 0.93 0.24 1rkpA1 ILE 665 HD13 -0.16 0.07 0.00 -0.04 0.88 0.75 1rkpA1 GLN 666 H -0.09 0.09 -0.46 -0.55 8.47 7.47 1rkpA1 GLN 666 HA -0.09 0.07 0.46 -0.75 4.36 4.05 1rkpA1 GLN 666 HB2 -0.06 0.12 0.07 -0.04 2.15 2.23 1rkpA1 GLN 666 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.90 1rkpA1 GLN 666 HG2 -0.08 -0.07 -0.05 -0.04 2.40 2.16 1rkpA1 GLN 666 HG3 -0.09 -0.10 -0.05 -0.04 2.39 2.10 1rkpA1 GLN 666 HE21 -0.04 0.11 0.05 -0.04 6.97 7.04 1rkpA1 GLN 666 HE22 -0.06 -0.03 0.06 -0.04 7.69 7.62 1rkpA1 ARG 667 H -0.12 0.61 0.07 -0.55 8.46 8.47 1rkpA1 ARG 667 HA -0.09 0.08 0.60 -0.75 4.34 4.18 1rkpA1 ARG 667 HB2 -0.15 0.05 0.07 -0.04 1.90 1.83 1rkpA1 ARG 667 HB3 -0.12 -0.04 0.11 -0.04 1.80 1.71 1rkpA1 ARG 667 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.60 1rkpA1 ARG 667 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 1rkpA1 ARG 667 HD2 -0.04 -0.07 -0.09 -0.04 3.22 2.98 1rkpA1 ARG 667 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1rkpA1 SER 668 H -0.23 0.31 -0.41 -0.55 8.46 7.60 1rkpA1 SER 668 HA -0.23 0.07 0.63 -0.75 4.49 4.20 1rkpA1 SER 668 HB2 -0.21 -0.07 0.08 -0.04 3.95 3.71 1rkpA1 SER 668 HB3 -0.65 -0.05 -0.02 -0.04 3.93 3.17 1rkpA1 GLU 669 H -0.10 0.23 -0.42 -0.55 8.60 7.76 1rkpA1 GLU 669 HA -0.02 0.12 0.73 -0.75 4.29 4.36 1rkpA1 GLU 669 HB2 -0.04 0.08 0.03 -0.04 2.09 2.12 1rkpA1 GLU 669 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.98 1rkpA1 GLU 669 HG2 0.04 -0.15 0.10 -0.04 2.34 2.29 1rkpA1 GLU 669 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1rkpA1 HIS 670 H 0.11 0.09 0.08 -0.55 8.41 8.15 1rkpA1 HIS 670 HA -0.04 0.12 0.31 -0.75 4.63 4.27 1rkpA1 HIS 670 HB2 -0.05 0.01 0.17 -0.04 3.26 3.35 1rkpA1 HIS 670 HB3 -0.05 -0.06 0.17 -0.04 3.20 3.22 1rkpA1 HIS 670 HD2 -0.05 0.02 0.01 -0.04 6.97 6.90 1rkpA1 HIS 670 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 1rkpA1 PRO 671 HA -0.04 0.12 0.43 -0.51 4.44 4.45 1rkpA1 PRO 671 HB2 -0.04 -0.10 0.05 -0.04 2.28 2.14 1rkpA1 PRO 671 HB3 -0.04 0.03 0.11 -0.04 2.02 2.09 1rkpA1 PRO 671 HG2 -0.17 -0.00 0.03 -0.04 2.03 1.84 1rkpA1 PRO 671 HG3 -0.10 0.09 0.13 -0.04 2.03 2.11 1rkpA1 PRO 671 HD2 -0.33 -0.03 0.10 -0.04 3.68 3.38 1rkpA1 PRO 671 HD3 -0.13 0.48 0.26 -0.04 3.65 4.22 1rkpA1 LEU 672 H 0.08 0.15 0.18 -0.55 8.37 8.24 1rkpA1 LEU 672 HA 0.07 0.06 0.54 -0.75 4.35 4.26 1rkpA1 LEU 672 HB2 0.23 0.05 0.16 -0.04 1.64 2.03 1rkpA1 LEU 672 HB3 0.20 -0.05 0.25 -0.04 1.64 2.00 1rkpA1 LEU 672 HG 0.07 0.01 0.08 -0.04 1.64 1.75 1rkpA1 LEU 672 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 1rkpA1 LEU 672 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 1rkpA1 ALA 673 H 0.09 0.25 -1.85 -0.55 8.40 6.35 1rkpA1 ALA 673 HA 0.23 -0.04 0.34 -0.75 4.34 4.12 1rkpA1 ALA 673 HB3 0.07 0.01 -0.24 -0.04 1.41 1.20 1rkpA1 GLN 674 H 0.04 0.16 -0.43 -0.55 8.47 7.69 1rkpA1 GLN 674 HA -0.04 0.07 0.36 -0.75 4.36 3.99 1rkpA1 GLN 674 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.10 1rkpA1 GLN 674 HB3 -0.06 -0.02 -0.03 -0.04 2.02 1.86 1rkpA1 GLN 674 HG2 -0.05 -0.05 0.00 -0.04 2.40 2.26 1rkpA1 GLN 674 HG3 -0.02 0.11 0.00 -0.04 2.39 2.44 1rkpA1 GLN 674 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1rkpA1 GLN 674 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 1rkpA1 LEU 675 H -0.04 0.23 -0.20 -0.55 8.37 7.81 1rkpA1 LEU 675 HA -0.01 0.14 0.59 -0.75 4.35 4.31 1rkpA1 LEU 675 HB2 -0.33 0.05 0.02 -0.04 1.64 1.33 1rkpA1 LEU 675 HB3 -0.15 0.01 0.05 -0.04 1.64 1.51 1rkpA1 LEU 675 HG -0.05 -0.07 -0.02 -0.04 1.64 1.45 1rkpA1 LEU 675 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.83 1rkpA1 LEU 675 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 1rkpA1 TYR 676 H -0.01 0.14 -0.26 -0.55 8.29 7.61 1rkpA1 TYR 676 HA 0.01 0.06 0.48 -0.75 4.56 4.35 1rkpA1 TYR 676 HB2 -0.02 -0.00 0.15 -0.04 3.06 3.14 1rkpA1 TYR 676 HB3 -0.03 0.00 0.04 -0.04 2.98 2.95 1rkpA1 TYR 676 HD2 -0.01 0.10 0.01 -0.04 7.15 7.20 1rkpA1 TYR 676 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.79 1rkpA1 CYS 677 H 0.13 0.16 -0.01 -0.55 8.50 8.24 1rkpA1 CYS 677 HA -0.02 0.07 0.54 -0.75 4.58 4.42 1rkpA1 CYS 677 HB2 -0.08 -0.04 0.07 -0.04 2.97 2.88 1rkpA1 CYS 677 HB3 -0.01 0.02 0.18 -0.04 2.97 3.12 1rkpA1 HIS 678 H 0.15 0.25 0.02 -0.55 8.41 8.29 1rkpA1 HIS 678 HA 0.04 0.21 0.44 -0.75 4.63 4.58 1rkpA1 HIS 678 HB2 0.01 0.18 0.03 -0.04 3.26 3.45 1rkpA1 HIS 678 HB3 0.05 -0.03 0.00 -0.04 3.20 3.18 1rkpA1 HIS 678 HD2 -0.01 0.07 0.04 -0.04 6.97 7.03 1rkpA1 HIS 678 HE1 0.03 -0.06 0.04 -0.04 7.75 7.72 1rkpA1 SER 679 H -0.45 0.14 0.18 -0.55 8.46 7.77 1rkpA1 SER 679 HA 0.10 -0.04 0.37 -0.75 4.49 4.16 1rkpA1 SER 679 HB2 0.21 0.34 0.11 -0.04 3.95 4.57 1rkpA1 SER 679 HB3 0.08 -0.06 0.26 -0.04 3.93 4.16 1rkpA1 ILE 680 H -0.07 0.09 -0.02 -0.55 8.25 7.70 1rkpA1 ILE 680 HA 0.11 0.19 0.20 -0.75 4.18 3.92 1rkpA1 ILE 680 HB -0.04 0.23 0.10 -0.04 1.89 2.14 1rkpA1 ILE 680 HG12 -0.04 -0.06 -0.27 -0.04 1.49 1.08 1rkpA1 ILE 680 HG13 0.00 0.03 0.00 -0.04 1.21 1.21 1rkpA1 ILE 680 HG23 -0.07 -0.03 0.02 -0.04 0.93 0.80 1rkpA1 ILE 680 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.73 1rkpA1 MET 681 H -0.03 0.06 -0.14 -0.55 8.47 7.81 1rkpA1 MET 681 HA -0.17 0.10 0.39 -0.75 4.52 4.07 1rkpA1 MET 681 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.13 1rkpA1 MET 681 HB3 -0.11 0.09 -0.04 -0.04 2.03 1.93 1rkpA1 MET 681 HG2 -0.09 -0.05 0.03 -0.04 2.63 2.48 1rkpA1 MET 681 HG3 -0.08 0.05 0.02 -0.04 2.56 2.50 1rkpA1 MET 681 HE3 -0.39 0.01 -0.01 -0.04 2.10 1.67 1rkpA1 GLU 682 H 0.05 0.05 -0.19 -0.55 8.60 7.95 1rkpA1 GLU 682 HA 0.28 0.13 0.35 -0.75 4.29 4.29 1rkpA1 GLU 682 HB2 0.01 0.08 0.12 -0.04 2.09 2.27 1rkpA1 GLU 682 HB3 0.05 0.04 -0.12 -0.04 1.99 1.92 1rkpA1 GLU 682 HG2 0.11 0.09 0.05 -0.04 2.34 2.56 1rkpA1 GLU 682 HG3 0.24 0.13 -0.03 -0.04 2.34 2.64 1rkpA1 HIS 683 H 0.11 0.48 -0.27 -0.55 8.41 8.19 1rkpA1 HIS 683 HA 0.14 0.01 0.41 -0.75 4.63 4.44 1rkpA1 HIS 683 HB2 0.06 0.14 0.06 -0.04 3.26 3.49 1rkpA1 HIS 683 HB3 0.09 -0.06 -0.05 -0.04 3.20 3.13 1rkpA1 HIS 683 HD2 0.07 -0.06 -0.00 -0.04 6.97 6.93 1rkpA1 HIS 683 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.69 1rkpA1 HIS 684 H 0.12 0.42 -0.24 -0.55 8.41 8.17 1rkpA1 HIS 684 HA 0.03 -0.02 0.40 -0.75 4.63 4.28 1rkpA1 HIS 684 HB2 -0.07 0.00 0.09 -0.04 3.26 3.25 1rkpA1 HIS 684 HB3 -0.28 0.21 0.21 -0.04 3.20 3.30 1rkpA1 HIS 684 HD2 -0.15 0.07 -0.15 -0.04 6.97 6.70 1rkpA1 HIS 684 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1rkpA1 HIS 685 H -0.19 0.57 -0.06 -0.55 8.41 8.18 1rkpA1 HIS 685 HA -0.12 0.09 0.32 -0.75 4.63 4.17 1rkpA1 HIS 685 HB2 0.11 0.07 0.09 -0.04 3.26 3.49 1rkpA1 HIS 685 HB3 0.06 -0.02 -0.13 -0.04 3.20 3.07 1rkpA1 HIS 685 HD2 0.13 -0.07 -0.12 -0.04 6.97 6.86 1rkpA1 HIS 685 HE1 0.02 -0.13 -0.17 -0.04 7.75 7.43 1rkpA1 PHE 686 H 0.25 0.57 -0.28 -0.55 8.34 8.33 1rkpA1 PHE 686 HA 0.07 0.01 0.39 -0.75 4.62 4.34 1rkpA1 PHE 686 HB2 0.03 0.03 0.09 -0.04 3.15 3.26 1rkpA1 PHE 686 HB3 0.05 0.13 0.15 -0.04 3.06 3.34 1rkpA1 PHE 686 HD2 0.06 0.06 -0.12 -0.04 7.28 7.24 1rkpA1 PHE 686 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 1rkpA1 PHE 686 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1rkpA1 ASP 687 H 0.08 0.66 -0.10 -0.55 8.40 8.50 1rkpA1 ASP 687 HA -0.18 -0.05 0.37 -0.75 4.63 4.02 1rkpA1 ASP 687 HB2 -0.04 0.16 0.18 -0.04 2.71 2.96 1rkpA1 ASP 687 HB3 -0.03 -0.07 -0.02 -0.04 2.70 2.54 1rkpA1 GLN 688 H -0.20 0.63 -0.27 -0.55 8.47 8.08 1rkpA1 GLN 688 HA -0.15 -0.04 0.38 -0.75 4.36 3.81 1rkpA1 GLN 688 HB2 -0.16 0.23 0.14 -0.04 2.15 2.33 1rkpA1 GLN 688 HB3 -0.16 -0.07 -0.04 -0.04 2.02 1.70 1rkpA1 GLN 688 HG2 -0.61 0.12 -0.03 -0.04 2.40 1.84 1rkpA1 GLN 688 HG3 -0.35 0.06 -0.20 -0.04 2.39 1.86 1rkpA1 GLN 688 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 1rkpA1 GLN 688 HE22 -0.19 0.00 -0.08 -0.04 7.69 7.38 1rkpA1 CYS 689 H -0.12 0.62 -0.10 -0.55 8.50 8.35 1rkpA1 CYS 689 HA 0.01 -0.02 0.38 -0.75 4.58 4.19 1rkpA1 CYS 689 HB2 0.05 0.09 0.09 -0.04 2.97 3.17 1rkpA1 CYS 689 HB3 -0.18 0.15 0.20 -0.04 2.97 3.10 1rkpA1 LEU 690 H -0.44 0.76 -0.11 -0.55 8.37 8.03 1rkpA1 LEU 690 HA -0.12 -0.04 0.33 -0.75 4.35 3.77 1rkpA1 LEU 690 HB2 -0.79 0.02 0.04 -0.04 1.64 0.87 1rkpA1 LEU 690 HB3 -0.30 0.12 0.09 -0.04 1.64 1.52 1rkpA1 LEU 690 HG -0.03 -0.01 -0.21 -0.04 1.64 1.35 1rkpA1 LEU 690 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 1rkpA1 LEU 690 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1rkpA1 MET 691 H -0.11 0.64 -0.15 -0.55 8.47 8.30 1rkpA1 MET 691 HA -0.02 -0.02 0.36 -0.75 4.52 4.09 1rkpA1 MET 691 HB2 -0.06 0.12 0.10 -0.04 2.15 2.27 1rkpA1 MET 691 HB3 -0.03 -0.08 0.00 -0.04 2.03 1.88 1rkpA1 MET 691 HG2 -0.03 -0.10 0.01 -0.04 2.63 2.46 1rkpA1 MET 691 HG3 -0.08 0.58 0.11 -0.04 2.56 3.14 1rkpA1 MET 691 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 1rkpA1 ILE 692 H -0.02 0.57 -0.20 -0.55 8.25 8.04 1rkpA1 ILE 692 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1rkpA1 ILE 692 HB 0.04 0.16 0.13 -0.04 1.89 2.18 1rkpA1 ILE 692 HG12 -0.11 -0.08 -0.05 -0.04 1.49 1.22 1rkpA1 ILE 692 HG13 -0.08 0.15 0.04 -0.04 1.21 1.28 1rkpA1 ILE 692 HG23 -0.16 -0.03 -0.11 -0.04 0.93 0.60 1rkpA1 ILE 692 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.47 1rkpA1 LEU 693 H 0.14 0.54 -0.14 -0.55 8.37 8.36 1rkpA1 LEU 693 HA 0.26 0.02 0.36 -0.75 4.35 4.23 1rkpA1 LEU 693 HB2 0.10 0.15 0.10 -0.04 1.64 1.95 1rkpA1 LEU 693 HB3 0.13 -0.13 -0.02 -0.04 1.64 1.58 1rkpA1 LEU 693 HG 0.32 0.18 -0.01 -0.04 1.64 2.08 1rkpA1 LEU 693 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 1rkpA1 LEU 693 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 1rkpA1 ASN 694 H 0.06 0.35 -0.57 -0.55 8.53 7.82 1rkpA1 ASN 694 HA 0.03 0.08 0.79 -0.75 4.76 4.91 1rkpA1 ASN 694 HB2 0.03 0.11 0.03 -0.04 2.88 3.01 1rkpA1 ASN 694 HB3 0.02 -0.09 0.07 -0.04 2.79 2.75 1rkpA1 ASN 694 HD21 0.11 -0.09 -0.09 -0.04 7.03 6.92 1rkpA1 ASN 694 HD22 0.04 0.04 -0.13 -0.04 7.74 7.64 1rkpA1 SER 695 H 0.06 0.35 -0.27 -0.55 8.46 8.05 1rkpA1 SER 695 HA 0.01 0.04 0.46 -0.75 4.49 4.25 1rkpA1 SER 695 HB2 0.04 0.09 0.11 -0.04 3.95 4.14 1rkpA1 SER 695 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 1rkpA1 PRO 696 HA 0.00 -0.01 0.47 -0.51 4.44 4.40 1rkpA1 PRO 696 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1rkpA1 PRO 696 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1rkpA1 PRO 696 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1rkpA1 PRO 696 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1rkpA1 PRO 696 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 1rkpA1 PRO 696 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1rkpA1 GLY 697 H 0.01 0.12 0.18 -0.55 8.43 8.19 1rkpA1 GLY 697 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 1rkpA1 GLY 697 HA3 0.01 0.11 0.42 -0.51 4.01 4.03 1rkpA1 ASN 698 H 0.04 0.48 -0.45 -0.55 8.53 8.04 1rkpA1 ASN 698 HA 0.12 0.17 0.86 -0.75 4.76 5.15 1rkpA1 ASN 698 HB2 0.11 0.22 -0.06 -0.04 2.88 3.11 1rkpA1 ASN 698 HB3 0.31 -0.04 0.10 -0.04 2.79 3.11 1rkpA1 ASN 698 HD21 -0.00 -0.08 -0.18 -0.04 7.03 6.72 1rkpA1 ASN 698 HD22 0.03 0.28 -0.43 -0.04 7.74 7.57 1rkpA1 GLN 699 H 0.02 -0.02 -0.09 -0.55 8.47 7.84 1rkpA1 GLN 699 HA 0.00 0.33 0.60 -0.75 4.36 4.54 1rkpA1 GLN 699 HB2 -0.02 -0.09 0.18 -0.04 2.15 2.18 1rkpA1 GLN 699 HB3 -0.04 -0.09 0.14 -0.04 2.02 1.99 1rkpA1 GLN 699 HG2 -0.00 0.24 0.10 -0.04 2.40 2.69 1rkpA1 GLN 699 HG3 0.02 0.11 -0.17 -0.04 2.39 2.31 1rkpA1 GLN 699 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 1rkpA1 GLN 699 HE22 0.01 0.18 -0.44 -0.04 7.69 7.39 1rkpA1 ILE 700 H -0.19 0.56 0.24 -0.55 8.25 8.30 1rkpA1 ILE 700 HA -0.12 0.02 0.29 -0.75 4.18 3.61 1rkpA1 ILE 700 HB -0.33 -0.03 0.05 -0.04 1.89 1.55 1rkpA1 ILE 700 HG12 -0.92 0.15 0.09 -0.04 1.49 0.77 1rkpA1 ILE 700 HG13 -0.45 -0.02 -0.19 -0.04 1.21 0.51 1rkpA1 ILE 700 HG23 -0.30 0.03 -0.13 -0.04 0.93 0.49 1rkpA1 ILE 700 HD13 -1.37 -0.00 -0.06 -0.04 0.88 -0.60 1rkpA1 LEU 701 H -0.08 0.14 -0.45 -0.55 8.37 7.43 1rkpA1 LEU 701 HA -0.06 0.21 0.85 -0.75 4.35 4.60 1rkpA1 LEU 701 HB2 0.11 0.07 -0.02 -0.04 1.64 1.76 1rkpA1 LEU 701 HB3 0.15 -0.05 0.10 -0.04 1.64 1.80 1rkpA1 LEU 701 HG -0.12 -0.02 -0.16 -0.04 1.64 1.30 1rkpA1 LEU 701 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 1rkpA1 LEU 701 HD23 -0.16 0.03 -0.12 -0.04 0.89 0.60 1rkpA1 SER 702 H -0.05 0.48 -0.20 -0.55 8.46 8.14 1rkpA1 SER 702 HA -0.11 0.05 0.34 -0.75 4.49 4.02 1rkpA1 SER 702 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.93 1rkpA1 SER 702 HB3 -0.05 0.02 0.16 -0.04 3.93 4.02 1rkpA1 GLY 703 H 0.01 0.09 -0.49 -0.55 8.43 7.49 1rkpA1 GLY 703 HA2 0.03 0.03 0.40 -0.51 4.01 3.97 1rkpA1 GLY 703 HA3 0.07 0.22 0.19 -0.51 4.01 3.99 1rkpA1 LEU 704 H 0.03 0.32 -0.30 -0.55 8.37 7.87 1rkpA1 LEU 704 HA 0.14 0.03 0.51 -0.75 4.35 4.27 1rkpA1 LEU 704 HB2 0.06 0.20 0.05 -0.04 1.64 1.92 1rkpA1 LEU 704 HB3 0.08 -0.13 -0.02 -0.04 1.64 1.54 1rkpA1 LEU 704 HG -0.08 -0.05 -0.03 -0.04 1.64 1.44 1rkpA1 LEU 704 HD13 -0.21 0.01 -0.04 -0.04 0.93 0.64 1rkpA1 LEU 704 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.56 1rkpA1 SER 705 H 0.08 0.01 0.19 -0.55 8.46 8.20 1rkpA1 SER 705 HA 0.03 0.24 0.57 -0.75 4.49 4.58 1rkpA1 SER 705 HB2 0.04 -0.02 0.18 -0.04 3.95 4.11 1rkpA1 SER 705 HB3 0.05 0.16 0.15 -0.04 3.93 4.25 1rkpA1 ILE 706 H 0.03 0.21 0.16 -0.55 8.25 8.11 1rkpA1 ILE 706 HA 0.08 0.16 0.35 -0.75 4.18 4.02 1rkpA1 ILE 706 HB 0.02 0.08 0.14 -0.04 1.89 2.10 1rkpA1 ILE 706 HG12 0.05 0.04 -0.00 -0.04 1.49 1.54 1rkpA1 ILE 706 HG13 0.08 -0.03 -0.15 -0.04 1.21 1.07 1rkpA1 ILE 706 HG23 0.04 0.01 0.03 -0.04 0.93 0.96 1rkpA1 ILE 706 HD13 0.11 0.01 0.05 -0.04 0.88 1.01 1rkpA1 GLU 707 H 0.06 0.08 -0.18 -0.55 8.60 8.01 1rkpA1 GLU 707 HA 0.05 0.13 0.47 -0.75 4.29 4.19 1rkpA1 GLU 707 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1rkpA1 GLU 707 HB3 0.04 0.05 -0.00 -0.04 1.99 2.04 1rkpA1 GLU 707 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1rkpA1 GLU 707 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 1rkpA1 GLU 708 H 0.07 0.06 -0.21 -0.55 8.60 7.97 1rkpA1 GLU 708 HA 0.05 0.05 0.43 -0.75 4.29 4.06 1rkpA1 GLU 708 HB2 0.09 0.02 0.19 -0.04 2.09 2.34 1rkpA1 GLU 708 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1rkpA1 GLU 708 HG2 0.10 0.02 0.06 -0.04 2.34 2.48 1rkpA1 GLU 708 HG3 0.08 -0.06 0.07 -0.04 2.34 2.39 1rkpA1 TYR 709 H 0.17 0.61 -0.27 -0.55 8.29 8.25 1rkpA1 TYR 709 HA -0.04 0.01 0.35 -0.75 4.56 4.13 1rkpA1 TYR 709 HB2 -0.01 0.13 -0.06 -0.04 3.06 3.07 1rkpA1 TYR 709 HB3 0.00 0.09 0.10 -0.04 2.98 3.13 1rkpA1 TYR 709 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.03 1rkpA1 TYR 709 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 1rkpA1 LYS 710 H 0.10 0.55 -0.07 -0.55 8.42 8.45 1rkpA1 LYS 710 HA -0.13 0.03 0.38 -0.75 4.32 3.85 1rkpA1 LYS 710 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1rkpA1 LYS 710 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1rkpA1 LYS 710 HG2 0.10 -0.03 0.03 -0.04 1.46 1.52 1rkpA1 LYS 710 HG3 0.12 0.34 0.13 -0.04 1.46 2.01 1rkpA1 LYS 710 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 1rkpA1 LYS 710 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 1rkpA1 LYS 710 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 1rkpA1 LYS 710 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1rkpA1 THR 711 H -0.01 0.41 -0.34 -0.55 8.28 7.79 1rkpA1 THR 711 HA -0.02 0.03 0.44 -0.75 4.39 4.08 1rkpA1 THR 711 HB -0.00 0.11 0.15 -0.04 4.32 4.54 1rkpA1 THR 711 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 1rkpA1 THR 712 H -0.07 0.60 -0.05 -0.55 8.28 8.20 1rkpA1 THR 712 HA -0.06 -0.00 0.40 -0.75 4.39 3.97 1rkpA1 THR 712 HB -0.13 0.09 0.16 -0.04 4.32 4.39 1rkpA1 THR 712 HG23 -0.10 -0.00 -0.11 -0.04 1.22 0.96 1rkpA1 LEU 713 H -0.25 0.76 -0.02 -0.55 8.37 8.31 1rkpA1 LEU 713 HA -0.03 0.00 0.33 -0.75 4.35 3.90 1rkpA1 LEU 713 HB2 -0.27 0.10 0.11 -0.04 1.64 1.55 1rkpA1 LEU 713 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 1rkpA1 LEU 713 HG -1.05 0.04 -0.02 -0.04 1.64 0.57 1rkpA1 LEU 713 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1rkpA1 LEU 713 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1rkpA1 LYS 714 H -0.08 0.48 -0.37 -0.55 8.42 7.90 1rkpA1 LYS 714 HA -0.10 0.00 0.42 -0.75 4.32 3.89 1rkpA1 LYS 714 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 1rkpA1 LYS 714 HB3 -0.04 0.15 0.19 -0.04 1.79 2.05 1rkpA1 LYS 714 HG2 -0.04 -0.02 -0.29 -0.04 1.46 1.07 1rkpA1 LYS 714 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.33 1rkpA1 LYS 714 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1rkpA1 LYS 714 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1rkpA1 LYS 714 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1rkpA1 LYS 714 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1rkpA1 ILE 715 H -0.04 0.56 -0.07 -0.55 8.25 8.15 1rkpA1 ILE 715 HA -0.04 0.00 0.46 -0.75 4.18 3.85 1rkpA1 ILE 715 HB -0.03 0.11 0.15 -0.04 1.89 2.09 1rkpA1 ILE 715 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.40 1rkpA1 ILE 715 HG13 -0.02 0.17 0.08 -0.04 1.21 1.40 1rkpA1 ILE 715 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1rkpA1 ILE 715 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1rkpA1 ILE 716 H -0.01 0.68 -0.13 -0.55 8.25 8.24 1rkpA1 ILE 716 HA 0.05 0.04 0.33 -0.75 4.18 3.84 1rkpA1 ILE 716 HB 0.16 0.12 0.11 -0.04 1.89 2.23 1rkpA1 ILE 716 HG12 0.06 0.07 0.07 -0.04 1.49 1.65 1rkpA1 ILE 716 HG13 0.01 0.15 0.02 -0.04 1.21 1.35 1rkpA1 ILE 716 HG23 0.27 -0.01 -0.21 -0.04 0.93 0.93 1rkpA1 ILE 716 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 1rkpA1 LYS 717 H -0.10 0.62 -0.14 -0.55 8.42 8.24 1rkpA1 LYS 717 HA -0.46 0.02 0.43 -0.75 4.32 3.56 1rkpA1 LYS 717 HB2 -0.98 0.06 0.10 -0.04 1.87 1.01 1rkpA1 LYS 717 HB3 -0.35 0.08 0.15 -0.04 1.79 1.63 1rkpA1 LYS 717 HG2 -0.40 -0.02 -0.19 -0.04 1.46 0.80 1rkpA1 LYS 717 HG3 -1.11 -0.03 0.01 -0.04 1.46 0.29 1rkpA1 LYS 717 HD2 -0.72 0.00 -0.04 -0.04 1.69 0.89 1rkpA1 LYS 717 HD3 -0.29 -0.00 -0.03 -0.04 1.68 1.31 1rkpA1 LYS 717 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.81 1rkpA1 LYS 717 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.80 1rkpA1 GLN 718 H -0.12 0.58 -0.11 -0.55 8.47 8.28 1rkpA1 GLN 718 HA -0.09 -0.01 0.39 -0.75 4.36 3.90 1rkpA1 GLN 718 HB2 -0.06 0.08 0.11 -0.04 2.15 2.24 1rkpA1 GLN 718 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.88 1rkpA1 GLN 718 HG2 -0.07 -0.07 0.02 -0.04 2.40 2.24 1rkpA1 GLN 718 HG3 -0.09 0.36 0.14 -0.04 2.39 2.77 1rkpA1 GLN 718 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1rkpA1 GLN 718 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1rkpA1 ALA 719 H -0.04 0.61 -0.26 -0.55 8.40 8.17 1rkpA1 ALA 719 HA -0.04 -0.00 0.30 -0.75 4.34 3.84 1rkpA1 ALA 719 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1rkpA1 ILE 720 H 0.04 0.57 -0.18 -0.55 8.25 8.12 1rkpA1 ILE 720 HA 0.12 0.05 0.45 -0.75 4.18 4.04 1rkpA1 ILE 720 HB 0.14 0.06 0.13 -0.04 1.89 2.18 1rkpA1 ILE 720 HG12 0.21 -0.01 -0.04 -0.04 1.49 1.61 1rkpA1 ILE 720 HG13 0.18 0.20 0.06 -0.04 1.21 1.61 1rkpA1 ILE 720 HG23 0.23 -0.02 -0.08 -0.04 0.93 1.02 1rkpA1 ILE 720 HD13 0.30 -0.02 -0.20 -0.04 0.88 0.93 1rkpA1 LEU 721 H -0.05 0.64 -0.09 -0.55 8.37 8.32 1rkpA1 LEU 721 HA -0.03 -0.05 0.38 -0.75 4.35 3.90 1rkpA1 LEU 721 HB2 -0.08 0.08 0.12 -0.04 1.64 1.72 1rkpA1 LEU 721 HB3 -0.07 -0.09 0.02 -0.04 1.64 1.45 1rkpA1 LEU 721 HG -0.23 0.30 0.02 -0.04 1.64 1.69 1rkpA1 LEU 721 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 1rkpA1 LEU 721 HD23 -0.51 -0.02 -0.12 -0.04 0.89 0.19 1rkpA1 ALA 722 H -0.02 0.56 -0.38 -0.55 8.40 8.03 1rkpA1 ALA 722 HA 0.01 -0.06 0.34 -0.75 4.34 3.87 1rkpA1 ALA 722 HB3 -0.04 0.08 0.10 -0.04 1.41 1.51 1rkpA1 THR 723 H 0.05 0.46 -0.53 -0.55 8.28 7.71 1rkpA1 THR 723 HA 0.03 0.04 0.35 -0.75 4.39 4.06 1rkpA1 THR 723 HB 0.16 -0.10 0.10 -0.04 4.32 4.44 1rkpA1 THR 723 HG23 -0.08 0.04 -0.03 -0.04 1.22 1.12 1rkpA1 ASP 724 H 0.08 0.51 -0.59 -0.55 8.40 7.86 1rkpA1 ASP 724 HA 0.14 0.02 0.63 -0.75 4.63 4.67 1rkpA1 ASP 724 HB2 0.11 0.04 0.19 -0.04 2.71 3.00 1rkpA1 ASP 724 HB3 0.09 0.17 0.26 -0.04 2.70 3.18 1rkpA1 LEU 725 H 0.15 0.24 0.19 -0.55 8.37 8.40 1rkpA1 LEU 725 HA 0.20 0.12 0.34 -0.75 4.35 4.26 1rkpA1 LEU 725 HB2 0.16 -0.04 0.13 -0.04 1.64 1.85 1rkpA1 LEU 725 HB3 0.21 0.01 0.04 -0.04 1.64 1.86 1rkpA1 LEU 725 HG 0.16 0.11 0.08 -0.04 1.64 1.96 1rkpA1 LEU 725 HD13 0.22 0.00 0.02 -0.04 0.93 1.14 1rkpA1 LEU 725 HD23 0.12 0.01 0.01 -0.04 0.89 0.98 1rkpA1 ALA 726 H 0.13 0.05 -0.32 -0.55 8.40 7.71 1rkpA1 ALA 726 HA 0.08 0.09 0.41 -0.75 4.34 4.17 1rkpA1 ALA 726 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1rkpA1 LEU 727 H 0.09 0.33 -0.19 -0.55 8.37 8.06 1rkpA1 LEU 727 HA 0.00 0.04 0.49 -0.75 4.35 4.13 1rkpA1 LEU 727 HB2 0.06 0.27 0.13 -0.04 1.64 2.06 1rkpA1 LEU 727 HB3 0.01 -0.04 0.01 -0.04 1.64 1.59 1rkpA1 LEU 727 HG 0.07 -0.09 0.05 -0.04 1.64 1.63 1rkpA1 LEU 727 HD13 0.02 0.06 -0.11 -0.04 0.93 0.86 1rkpA1 LEU 727 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1rkpA1 TYR 728 H 0.17 0.34 -0.14 -0.55 8.29 8.11 1rkpA1 TYR 728 HA -0.06 0.04 0.43 -0.75 4.56 4.21 1rkpA1 TYR 728 HB2 -0.02 0.13 0.07 -0.04 3.06 3.19 1rkpA1 TYR 728 HB3 0.02 0.03 0.20 -0.04 2.98 3.18 1rkpA1 TYR 728 HD2 -0.04 -0.00 0.01 -0.04 7.15 7.08 1rkpA1 TYR 728 HE2 -0.02 0.00 0.02 -0.04 6.85 6.82 1rkpA1 ILE 729 H 0.02 0.65 -0.04 -0.55 8.25 8.33 1rkpA1 ILE 729 HA -0.43 0.03 0.44 -0.75 4.18 3.46 1rkpA1 ILE 729 HB 0.00 0.08 0.14 -0.04 1.89 2.07 1rkpA1 ILE 729 HG12 -0.02 0.02 0.06 -0.04 1.49 1.51 1rkpA1 ILE 729 HG13 0.15 0.06 0.08 -0.04 1.21 1.46 1rkpA1 ILE 729 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1rkpA1 ILE 729 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.89 1rkpA1 LYS 730 H -0.07 0.27 -0.48 -0.55 8.42 7.58 1rkpA1 LYS 730 HA -0.06 0.05 0.52 -0.75 4.32 4.08 1rkpA1 LYS 730 HB2 -0.04 0.07 0.14 -0.04 1.87 1.99 1rkpA1 LYS 730 HB3 -0.04 0.10 0.18 -0.04 1.79 1.98 1rkpA1 LYS 730 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 1rkpA1 LYS 730 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.41 1rkpA1 LYS 730 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1rkpA1 LYS 730 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1rkpA1 LYS 730 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1rkpA1 LYS 730 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1rkpA1 ARG 731 H -0.12 0.48 -0.08 -0.55 8.46 8.19 1rkpA1 ARG 731 HA -0.07 0.15 0.96 -0.75 4.34 4.63 1rkpA1 ARG 731 HB2 -0.08 0.12 0.07 -0.04 1.90 1.96 1rkpA1 ARG 731 HB3 -0.06 -0.10 0.10 -0.04 1.80 1.70 1rkpA1 ARG 731 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1rkpA1 ARG 731 HG3 -0.04 0.10 -0.01 -0.04 1.67 1.68 1rkpA1 ARG 731 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1rkpA1 ARG 731 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.15 1rkpA1 ARG 732 H -0.35 0.61 0.01 -0.55 8.46 8.18 1rkpA1 ARG 732 HA -0.40 0.01 0.42 -0.75 4.34 3.61 1rkpA1 ARG 732 HB2 -1.01 -0.06 0.05 -0.04 1.90 0.83 1rkpA1 ARG 732 HB3 -0.99 0.19 0.13 -0.04 1.80 1.09 1rkpA1 ARG 732 HG2 -0.42 0.14 0.11 -0.04 1.67 1.46 1rkpA1 ARG 732 HG3 -0.31 -0.06 -0.16 -0.04 1.67 1.10 1rkpA1 ARG 732 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 1rkpA1 ARG 732 HD3 -1.01 0.00 -0.05 -0.04 3.22 2.12 1rkpA1 GLY 733 H -0.20 0.28 -0.30 -0.55 8.43 7.66 1rkpA1 GLY 733 HA2 0.02 0.04 0.34 -0.51 4.01 3.91 1rkpA1 GLY 733 HA3 -0.03 0.11 0.25 -0.51 4.01 3.83 1rkpA1 GLU 734 H -0.05 0.28 -0.28 -0.55 8.60 8.00 1rkpA1 GLU 734 HA 0.05 0.03 0.40 -0.75 4.29 4.02 1rkpA1 GLU 734 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 1rkpA1 GLU 734 HB3 0.06 0.13 0.08 -0.04 1.99 2.23 1rkpA1 GLU 734 HG2 0.14 -0.04 -0.09 -0.04 2.34 2.31 1rkpA1 GLU 734 HG3 0.10 -0.01 0.02 -0.04 2.34 2.41 1rkpA1 PHE 735 H 0.03 0.36 -0.16 -0.55 8.34 8.02 1rkpA1 PHE 735 HA 0.02 -0.00 0.39 -0.75 4.62 4.28 1rkpA1 PHE 735 HB2 -0.12 0.01 0.07 -0.04 3.15 3.07 1rkpA1 PHE 735 HB3 -0.41 0.14 0.16 -0.04 3.06 2.91 1rkpA1 PHE 735 HD2 -0.05 -0.02 -0.03 -0.04 7.28 7.14 1rkpA1 PHE 735 HE2 -0.37 0.00 -0.09 -0.04 7.38 6.88 1rkpA1 PHE 735 HZ 0.03 0.04 -0.14 -0.04 7.32 7.21 1rkpA1 PHE 736 H -0.17 0.67 -0.07 -0.55 8.34 8.21 1rkpA1 PHE 736 HA -0.24 0.04 0.43 -0.75 4.62 4.09 1rkpA1 PHE 736 HB2 -0.02 0.09 0.13 -0.04 3.15 3.30 1rkpA1 PHE 736 HB3 -0.05 -0.04 0.01 -0.04 3.06 2.93 1rkpA1 PHE 736 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.00 1rkpA1 PHE 736 HE2 0.08 0.02 -0.12 -0.04 7.38 7.32 1rkpA1 PHE 736 HZ 0.15 -0.01 -0.19 -0.04 7.32 7.22 1rkpA1 GLU 737 H 0.10 0.69 -0.09 -0.55 8.60 8.75 1rkpA1 GLU 737 HA 0.05 -0.01 0.41 -0.75 4.29 3.98 1rkpA1 GLU 737 HB2 0.06 0.13 0.14 -0.04 2.09 2.37 1rkpA1 GLU 737 HB3 0.06 0.08 0.16 -0.04 1.99 2.24 1rkpA1 GLU 737 HG2 0.03 -0.04 -0.09 -0.04 2.34 2.20 1rkpA1 GLU 737 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1rkpA1 LEU 738 H 0.07 0.67 -0.17 -0.55 8.37 8.38 1rkpA1 LEU 738 HA 0.07 0.00 0.33 -0.75 4.35 4.01 1rkpA1 LEU 738 HB2 0.18 0.15 0.08 -0.04 1.64 2.01 1rkpA1 LEU 738 HB3 0.24 -0.12 -0.12 -0.04 1.64 1.60 1rkpA1 LEU 738 HG 0.14 0.25 0.06 -0.04 1.64 2.05 1rkpA1 LEU 738 HD13 0.28 -0.04 -0.08 -0.04 0.93 1.04 1rkpA1 LEU 738 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1rkpA1 ILE 739 H -0.08 0.37 -0.48 -0.55 8.25 7.52 1rkpA1 ILE 739 HA -0.07 -0.00 0.60 -0.75 4.18 3.96 1rkpA1 ILE 739 HB -0.18 0.11 0.15 -0.04 1.89 1.94 1rkpA1 ILE 739 HG12 -0.49 -0.08 -0.02 -0.04 1.49 0.85 1rkpA1 ILE 739 HG13 -0.56 0.33 0.09 -0.04 1.21 1.03 1rkpA1 ILE 739 HG23 -0.20 -0.01 -0.05 -0.04 0.93 0.63 1rkpA1 ILE 739 HD13 -0.88 -0.02 -0.03 -0.04 0.88 -0.09 1rkpA1 ARG 740 H -0.04 0.46 -0.01 -0.55 8.46 8.32 1rkpA1 ARG 740 HA -0.09 0.04 0.41 -0.75 4.34 3.94 1rkpA1 ARG 740 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.00 1rkpA1 ARG 740 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.73 1rkpA1 ARG 740 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.57 1rkpA1 ARG 740 HG3 -0.01 0.44 0.18 -0.04 1.67 2.24 1rkpA1 ARG 740 HD2 0.01 0.00 0.06 -0.04 3.22 3.26 1rkpA1 ARG 740 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1rkpA1 LYS 741 H -0.01 0.39 -0.08 -0.55 8.42 8.17 1rkpA1 LYS 741 HA -0.01 0.06 0.38 -0.75 4.32 4.00 1rkpA1 LYS 741 HB2 0.02 0.01 -0.01 -0.04 1.87 1.84 1rkpA1 LYS 741 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1rkpA1 LYS 741 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1rkpA1 LYS 741 HG3 0.00 0.05 0.09 -0.04 1.46 1.56 1rkpA1 LYS 741 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1rkpA1 LYS 741 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1rkpA1 LYS 741 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1rkpA1 LYS 741 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1rkpA1 ASN 742 H -0.02 0.27 -1.07 -0.55 8.53 7.16 1rkpA1 ASN 742 HA 0.00 0.04 0.33 -0.75 4.76 4.38 1rkpA1 ASN 742 HB2 -0.00 0.12 0.04 -0.04 2.88 2.99 1rkpA1 ASN 742 HB3 -0.00 -0.07 0.21 -0.04 2.79 2.89 1rkpA1 ASN 742 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.94 1rkpA1 ASN 742 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.62 1rkpA1 GLN 743 H 0.06 0.61 -0.02 -0.55 8.47 8.57 1rkpA1 GLN 743 HA 0.04 0.21 0.86 -0.75 4.36 4.72 1rkpA1 GLN 743 HB2 0.06 -0.04 0.00 -0.04 2.15 2.14 1rkpA1 GLN 743 HB3 0.04 -0.08 0.11 -0.04 2.02 2.05 1rkpA1 GLN 743 HG2 0.02 0.10 -0.18 -0.04 2.40 2.29 1rkpA1 GLN 743 HG3 0.02 -0.00 -0.37 -0.04 2.39 2.00 1rkpA1 GLN 743 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.88 1rkpA1 GLN 743 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1rkpA1 PHE 744 H 0.19 0.14 -0.08 -0.55 8.34 8.04 1rkpA1 PHE 744 HA 0.04 -0.03 0.40 -0.75 4.62 4.28 1rkpA1 PHE 744 HB2 -0.01 0.03 -0.09 -0.04 3.15 3.04 1rkpA1 PHE 744 HB3 -0.01 0.04 0.02 -0.04 3.06 3.07 1rkpA1 PHE 744 HD2 0.07 0.01 -0.09 -0.04 7.28 7.23 1rkpA1 PHE 744 HE2 0.04 0.02 -0.06 -0.04 7.38 7.34 1rkpA1 PHE 744 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 1rkpA1 ASN 745 H -0.45 0.16 0.13 -0.55 8.53 7.82 1rkpA1 ASN 745 HA -0.25 0.16 0.79 -0.75 4.76 4.70 1rkpA1 ASN 745 HB2 -0.08 0.20 -0.15 -0.04 2.88 2.81 1rkpA1 ASN 745 HB3 -0.11 -0.03 0.17 -0.04 2.79 2.77 1rkpA1 ASN 745 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 1rkpA1 ASN 745 HD22 -0.05 0.07 0.00 -0.04 7.74 7.72 1rkpA1 LEU 746 H -0.34 0.27 0.08 -0.55 8.37 7.83 1rkpA1 LEU 746 HA -0.33 0.08 0.42 -0.75 4.35 3.76 1rkpA1 LEU 746 HB2 -0.18 0.02 0.08 -0.04 1.64 1.53 1rkpA1 LEU 746 HB3 -0.13 0.08 0.10 -0.04 1.64 1.64 1rkpA1 LEU 746 HG -0.39 -0.03 -0.04 -0.04 1.64 1.14 1rkpA1 LEU 746 HD13 -0.23 0.05 0.02 -0.04 0.93 0.73 1rkpA1 LEU 746 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 1rkpA1 GLU 747 H -0.14 0.01 -0.34 -0.55 8.60 7.59 1rkpA1 GLU 747 HA -0.05 0.14 0.44 -0.75 4.29 4.07 1rkpA1 GLU 747 HB2 -0.06 0.01 0.06 -0.04 2.09 2.06 1rkpA1 GLU 747 HB3 -0.05 -0.01 -0.00 -0.04 1.99 1.88 1rkpA1 GLU 747 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.21 1rkpA1 GLU 747 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 1rkpA1 ASP 748 H -0.08 0.19 -0.23 -0.55 8.40 7.73 1rkpA1 ASP 748 HA -0.01 0.22 0.77 -0.75 4.63 4.85 1rkpA1 ASP 748 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1rkpA1 ASP 748 HB3 -0.02 0.04 0.08 -0.04 2.70 2.75 1rkpA1 PRO 749 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1rkpA1 PRO 749 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1rkpA1 PRO 749 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 1rkpA1 PRO 749 HG2 0.04 -0.06 0.10 -0.04 2.03 2.07 1rkpA1 PRO 749 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1rkpA1 PRO 749 HD2 0.01 0.07 0.27 -0.04 3.68 3.99 1rkpA1 PRO 749 HD3 0.00 0.24 0.25 -0.04 3.65 4.11 1rkpA1 HIS 750 H 0.12 0.13 -0.20 -0.55 8.41 7.92 1rkpA1 HIS 750 HA 0.01 0.09 0.40 -0.75 4.63 4.37 1rkpA1 HIS 750 HB2 0.00 0.02 0.09 -0.04 3.26 3.34 1rkpA1 HIS 750 HB3 0.01 -0.02 0.08 -0.04 3.20 3.22 1rkpA1 HIS 750 HD2 0.04 0.02 -0.12 -0.04 6.97 6.86 1rkpA1 HIS 750 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1rkpA1 GLN 751 H 0.04 0.20 -0.09 -0.55 8.47 8.08 1rkpA1 GLN 751 HA -0.05 0.05 0.49 -0.75 4.36 4.10 1rkpA1 GLN 751 HB2 -0.13 0.32 0.17 -0.04 2.15 2.47 1rkpA1 GLN 751 HB3 -0.12 -0.05 -0.00 -0.04 2.02 1.81 1rkpA1 GLN 751 HG2 0.17 0.00 -0.00 -0.04 2.40 2.53 1rkpA1 GLN 751 HG3 0.13 -0.08 0.05 -0.04 2.39 2.46 1rkpA1 GLN 751 HE21 0.02 0.27 0.12 -0.04 6.97 7.33 1rkpA1 GLN 751 HE22 0.05 -0.07 0.06 -0.04 7.69 7.69 1rkpA1 LYS 752 H -0.02 0.39 -0.22 -0.55 8.42 8.01 1rkpA1 LYS 752 HA 0.08 0.06 0.47 -0.75 4.32 4.19 1rkpA1 LYS 752 HB2 -0.01 0.27 0.06 -0.04 1.87 2.14 1rkpA1 LYS 752 HB3 0.01 -0.00 0.09 -0.04 1.79 1.84 1rkpA1 LYS 752 HG2 0.04 -0.05 -0.19 -0.04 1.46 1.22 1rkpA1 LYS 752 HG3 0.10 -0.06 0.01 -0.04 1.46 1.47 1rkpA1 LYS 752 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1rkpA1 LYS 752 HD3 0.04 -0.14 0.01 -0.04 1.68 1.55 1rkpA1 LYS 752 HE2 0.06 -0.03 0.08 -0.04 2.99 3.06 1rkpA1 LYS 752 HE3 -0.01 0.25 0.09 -0.04 2.99 3.28 1rkpA1 GLU 753 H -0.02 0.59 -0.11 -0.55 8.60 8.51 1rkpA1 GLU 753 HA -0.02 0.00 0.40 -0.75 4.29 3.92 1rkpA1 GLU 753 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1rkpA1 GLU 753 HB3 -0.08 0.15 0.15 -0.04 1.99 2.17 1rkpA1 GLU 753 HG2 -0.06 -0.02 -0.19 -0.04 2.34 2.04 1rkpA1 GLU 753 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.24 1rkpA1 LEU 754 H -0.11 0.41 -0.22 -0.55 8.37 7.89 1rkpA1 LEU 754 HA -0.13 0.03 0.40 -0.75 4.35 3.90 1rkpA1 LEU 754 HB2 -0.25 0.03 0.09 -0.04 1.64 1.48 1rkpA1 LEU 754 HB3 -0.01 0.08 0.14 -0.04 1.64 1.81 1rkpA1 LEU 754 HG -0.13 -0.01 -0.19 -0.04 1.64 1.27 1rkpA1 LEU 754 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 1rkpA1 LEU 754 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 1rkpA1 PHE 755 H 0.16 0.54 -0.28 -0.55 8.34 8.21 1rkpA1 PHE 755 HA -0.39 0.01 0.42 -0.75 4.62 3.91 1rkpA1 PHE 755 HB2 0.37 0.02 0.10 -0.04 3.15 3.60 1rkpA1 PHE 755 HB3 0.07 0.14 0.20 -0.04 3.06 3.43 1rkpA1 PHE 755 HD2 0.02 0.00 -0.05 -0.04 7.28 7.21 1rkpA1 PHE 755 HE2 0.09 0.02 -0.08 -0.04 7.38 7.36 1rkpA1 PHE 755 HZ 0.08 0.04 -0.08 -0.04 7.32 7.32 1rkpA1 LEU 756 H 0.02 0.64 -0.05 -0.55 8.37 8.43 1rkpA1 LEU 756 HA -0.29 -0.00 0.35 -0.75 4.35 3.65 1rkpA1 LEU 756 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 1rkpA1 LEU 756 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1rkpA1 LEU 756 HG 0.07 0.24 0.05 -0.04 1.64 1.96 1rkpA1 LEU 756 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1rkpA1 LEU 756 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 1rkpA1 ALA 757 H -0.15 0.44 -0.42 -0.55 8.40 7.73 1rkpA1 ALA 757 HA -0.11 0.04 0.42 -0.75 4.34 3.93 1rkpA1 ALA 757 HB3 -0.10 0.04 0.06 -0.04 1.41 1.37 1rkpA1 MET 758 H -0.33 0.48 -0.13 -0.55 8.47 7.94 1rkpA1 MET 758 HA -0.16 0.01 0.43 -0.75 4.52 4.04 1rkpA1 MET 758 HB2 -0.71 0.11 0.18 -0.04 2.15 1.69 1rkpA1 MET 758 HB3 -0.40 -0.06 0.01 -0.04 2.03 1.54 1rkpA1 MET 758 HG2 -0.57 0.33 0.08 -0.04 2.63 2.43 1rkpA1 MET 758 HG3 -1.65 -0.07 -0.01 -0.04 2.56 0.78 1rkpA1 MET 758 HE3 0.12 -0.00 0.02 -0.04 2.10 2.20 1rkpA1 LEU 759 H -0.53 0.72 -0.12 -0.55 8.37 7.89 1rkpA1 LEU 759 HA -0.28 0.00 0.36 -0.75 4.35 3.68 1rkpA1 LEU 759 HB2 -0.92 0.02 0.01 -0.04 1.64 0.71 1rkpA1 LEU 759 HB3 -0.44 0.09 0.09 -0.04 1.64 1.34 1rkpA1 LEU 759 HG -0.16 -0.01 -0.27 -0.04 1.64 1.16 1rkpA1 LEU 759 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1rkpA1 LEU 759 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1rkpA1 MET 760 H -0.21 0.59 -0.18 -0.55 8.47 8.12 1rkpA1 MET 760 HA -0.14 -0.02 0.35 -0.75 4.52 3.96 1rkpA1 MET 760 HB2 -0.12 0.15 0.14 -0.04 2.15 2.27 1rkpA1 MET 760 HB3 -0.12 -0.01 -0.08 -0.04 2.03 1.78 1rkpA1 MET 760 HG2 -0.11 0.10 0.07 -0.04 2.63 2.65 1rkpA1 MET 760 HG3 -0.07 -0.01 0.03 -0.04 2.56 2.47 1rkpA1 MET 760 HE3 -0.09 0.02 -0.29 -0.04 2.10 1.70 1rkpA1 THR 761 H -0.17 0.49 -0.30 -0.55 8.28 7.75 1rkpA1 THR 761 HA -0.14 0.00 0.34 -0.75 4.39 3.84 1rkpA1 THR 761 HB -0.30 0.15 0.11 -0.04 4.32 4.24 1rkpA1 THR 761 HG23 -0.72 -0.04 -0.10 -0.04 1.22 0.32 1rkpA1 ALA 762 H -0.20 0.52 -0.23 -0.55 8.40 7.95 1rkpA1 ALA 762 HA -0.29 -0.03 0.31 -0.75 4.34 3.57 1rkpA1 ALA 762 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 1rkpA1 CYS 763 H -0.07 0.53 -0.25 -0.55 8.50 8.16 1rkpA1 CYS 763 HA 0.06 0.02 0.52 -0.75 4.58 4.42 1rkpA1 CYS 763 HB2 -0.09 0.11 0.12 -0.04 2.97 3.07 1rkpA1 CYS 763 HB3 -0.05 0.11 0.09 -0.04 2.97 3.07 1rkpA1 ASP 764 H -0.07 0.55 -0.10 -0.55 8.40 8.23 1rkpA1 ASP 764 HA 0.04 0.00 0.39 -0.75 4.63 4.30 1rkpA1 ASP 764 HB2 -0.15 0.16 0.12 -0.04 2.71 2.80 1rkpA1 ASP 764 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 1rkpA1 LEU 765 H 0.08 0.45 -0.37 -0.55 8.37 7.99 1rkpA1 LEU 765 HA 0.24 0.11 0.80 -0.75 4.35 4.74 1rkpA1 LEU 765 HB2 0.14 0.09 -0.03 -0.04 1.64 1.80 1rkpA1 LEU 765 HB3 0.32 -0.11 0.09 -0.04 1.64 1.90 1rkpA1 LEU 765 HG -0.00 0.28 -0.01 -0.04 1.64 1.86 1rkpA1 LEU 765 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1rkpA1 LEU 765 HD23 0.31 -0.01 -0.13 -0.04 0.89 1.03 1rkpA1 SER 766 H 0.16 0.39 -0.42 -0.55 8.46 8.04 1rkpA1 SER 766 HA 0.15 0.03 0.27 -0.75 4.49 4.19 1rkpA1 SER 766 HB2 0.08 -0.06 0.11 -0.04 3.95 4.03 1rkpA1 SER 766 HB3 0.14 0.14 0.20 -0.04 3.93 4.37 1rkpA1 ALA 767 H 0.17 0.19 -0.51 -0.55 8.40 7.70 1rkpA1 ALA 767 HA 0.08 0.07 0.39 -0.75 4.34 4.12 1rkpA1 ALA 767 HB3 0.12 0.00 0.01 -0.04 1.41 1.50 1rkpA1 ILE 768 H 0.16 0.57 -0.25 -0.55 8.25 8.18 1rkpA1 ILE 768 HA 0.18 0.02 0.37 -0.75 4.18 4.00 1rkpA1 ILE 768 HB 0.37 0.00 0.10 -0.04 1.89 2.32 1rkpA1 ILE 768 HG12 0.26 -0.06 0.00 -0.04 1.49 1.65 1rkpA1 ILE 768 HG13 0.20 0.02 0.11 -0.04 1.21 1.50 1rkpA1 ILE 768 HG23 0.16 0.03 -0.17 -0.04 0.93 0.91 1rkpA1 ILE 768 HD13 0.32 -0.00 0.02 -0.04 0.88 1.18 1rkpA1 THR 769 H 0.01 0.50 -0.50 -0.55 8.28 7.75 1rkpA1 THR 769 HA -0.09 0.14 0.49 -0.75 4.39 4.17 1rkpA1 THR 769 HB -0.29 0.01 0.20 -0.04 4.32 4.20 1rkpA1 THR 769 HG23 -0.57 -0.04 -0.06 -0.04 1.22 0.51 1rkpA1 LYS 770 H 0.04 0.24 -0.22 -0.55 8.42 7.92 1rkpA1 LYS 770 HA 0.02 0.10 0.39 -0.75 4.32 4.07 1rkpA1 LYS 770 HB2 0.04 -0.03 0.02 -0.04 1.87 1.86 1rkpA1 LYS 770 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 1rkpA1 LYS 770 HG2 0.03 0.06 0.11 -0.04 1.46 1.62 1rkpA1 LYS 770 HG3 -0.00 -0.11 0.03 -0.04 1.46 1.34 1rkpA1 LYS 770 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.69 1rkpA1 LYS 770 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 1rkpA1 LYS 770 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1rkpA1 LYS 770 HE3 0.02 -0.15 -0.05 -0.04 2.99 2.77 1rkpA1 PRO 771 HA 0.07 0.07 0.47 -0.51 4.44 4.53 1rkpA1 PRO 771 HB2 0.03 -0.11 0.09 -0.04 2.28 2.24 1rkpA1 PRO 771 HB3 0.05 0.03 0.12 -0.04 2.02 2.17 1rkpA1 PRO 771 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 1rkpA1 PRO 771 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1rkpA1 PRO 771 HD2 0.00 0.14 0.23 -0.04 3.68 4.01 1rkpA1 PRO 771 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1rkpA1 TRP 772 H 0.22 0.14 0.17 -0.55 7.97 7.95 1rkpA1 TRP 772 HA -0.13 0.10 0.33 -0.75 4.62 4.16 1rkpA1 TRP 772 HB2 -0.13 0.04 0.12 -0.04 3.23 3.23 1rkpA1 TRP 772 HB3 -0.09 0.00 0.12 -0.04 3.23 3.22 1rkpA1 TRP 772 HD1 -0.11 -0.00 -0.05 -0.04 7.22 7.01 1rkpA1 TRP 772 HE1 -0.17 0.02 -0.05 -0.04 10.20 9.96 1rkpA1 TRP 772 HE3 -0.36 0.04 0.04 -0.04 7.59 7.27 1rkpA1 TRP 772 HZ2 -0.42 0.03 -0.06 -0.04 7.44 6.95 1rkpA1 TRP 772 HZ3 -2.02 0.06 -0.05 -0.04 7.13 5.08 1rkpA1 TRP 772 HH2 -2.02 0.02 -0.12 -0.04 7.19 5.03 1rkpA1 PRO 773 HA -0.47 0.08 0.48 -0.51 4.44 4.02 1rkpA1 PRO 773 HB2 -0.07 0.04 -0.03 -0.04 2.28 2.18 1rkpA1 PRO 773 HB3 -0.11 0.04 0.07 -0.04 2.02 1.98 1rkpA1 PRO 773 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.98 1rkpA1 PRO 773 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1rkpA1 PRO 773 HD2 0.10 -0.02 -0.14 -0.04 3.68 3.58 1rkpA1 PRO 773 HD3 0.12 0.13 0.06 -0.04 3.65 3.92 1rkpA1 ILE 774 H -0.02 0.27 -0.29 -0.55 8.25 7.66 1rkpA1 ILE 774 HA 0.16 0.01 0.49 -0.75 4.18 4.09 1rkpA1 ILE 774 HB 0.00 0.14 0.09 -0.04 1.89 2.08 1rkpA1 ILE 774 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 1rkpA1 ILE 774 HG13 -0.06 0.13 0.03 -0.04 1.21 1.26 1rkpA1 ILE 774 HG23 -0.11 0.00 -0.04 -0.04 0.93 0.74 1rkpA1 ILE 774 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 1rkpA1 GLN 775 H 0.01 0.68 -0.15 -0.55 8.47 8.46 1rkpA1 GLN 775 HA 0.09 0.03 0.35 -0.75 4.36 4.08 1rkpA1 GLN 775 HB2 0.15 0.14 -0.03 -0.04 2.15 2.37 1rkpA1 GLN 775 HB3 0.15 0.04 -0.07 -0.04 2.02 2.10 1rkpA1 GLN 775 HG2 0.46 0.06 -0.07 -0.04 2.40 2.81 1rkpA1 GLN 775 HG3 0.37 -0.05 -0.33 -0.04 2.39 2.34 1rkpA1 GLN 775 HE21 0.13 -0.13 -0.22 -0.04 6.97 6.72 1rkpA1 GLN 775 HE22 0.16 0.24 0.05 -0.04 7.69 8.09 1rkpA1 GLN 776 H -0.46 0.65 -0.22 -0.55 8.47 7.89 1rkpA1 GLN 776 HA -0.13 -0.00 0.34 -0.75 4.36 3.82 1rkpA1 GLN 776 HB2 -0.63 0.15 0.11 -0.04 2.15 1.73 1rkpA1 GLN 776 HB3 -0.42 -0.06 -0.04 -0.04 2.02 1.46 1rkpA1 GLN 776 HG2 -1.64 -0.05 0.01 -0.04 2.40 0.68 1rkpA1 GLN 776 HG3 -3.09 0.11 0.02 -0.04 2.39 -0.60 1rkpA1 GLN 776 HE21 -0.22 -0.01 -0.03 -0.04 6.97 6.67 1rkpA1 GLN 776 HE22 -0.40 -0.01 -0.02 -0.04 7.69 7.22 1rkpA1 ARG 777 H -0.08 0.40 -0.35 -0.55 8.46 7.88 1rkpA1 ARG 777 HA -0.06 0.01 0.52 -0.75 4.34 4.05 1rkpA1 ARG 777 HB2 0.21 0.19 0.23 -0.04 1.90 2.49 1rkpA1 ARG 777 HB3 -0.18 -0.08 0.05 -0.04 1.80 1.54 1rkpA1 ARG 777 HG2 -0.11 0.29 0.16 -0.04 1.67 1.97 1rkpA1 ARG 777 HG3 -0.18 -0.07 0.07 -0.04 1.67 1.45 1rkpA1 ARG 777 HD2 -0.23 -0.04 0.04 -0.04 3.22 2.95 1rkpA1 ARG 777 HD3 -0.14 -0.03 -0.03 -0.04 3.22 2.98 1rkpA1 LEU 778 H 0.12 0.61 0.08 -0.55 8.37 8.63 1rkpA1 LEU 778 HA 0.12 -0.01 0.47 -0.75 4.35 4.18 1rkpA1 LEU 778 HB2 0.07 0.14 0.09 -0.04 1.64 1.90 1rkpA1 LEU 778 HB3 0.05 -0.06 0.05 -0.04 1.64 1.63 1rkpA1 LEU 778 HG 0.19 0.13 0.05 -0.04 1.64 1.98 1rkpA1 LEU 778 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1rkpA1 LEU 778 HD23 0.19 -0.03 0.01 -0.04 0.89 1.02 1rkpA1 ALA 779 H 0.08 0.67 -0.32 -0.55 8.40 8.27 1rkpA1 ALA 779 HA -0.19 -0.00 0.44 -0.75 4.34 3.83 1rkpA1 ALA 779 HB3 0.11 0.05 0.04 -0.04 1.41 1.57 1rkpA1 GLU 780 H 0.00 0.40 -0.24 -0.55 8.60 8.22 1rkpA1 GLU 780 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 1rkpA1 GLU 780 HB2 -0.03 0.34 0.27 -0.04 2.09 2.62 1rkpA1 GLU 780 HB3 -0.03 -0.08 -0.04 -0.04 1.99 1.81 1rkpA1 GLU 780 HG2 0.00 -0.09 0.07 -0.04 2.34 2.28 1rkpA1 GLU 780 HG3 -0.00 0.21 0.13 -0.04 2.34 2.63 1rkpA1 LEU 781 H -0.04 0.45 -0.16 -0.55 8.37 8.07 1rkpA1 LEU 781 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1rkpA1 LEU 781 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 1rkpA1 LEU 781 HB3 0.13 0.02 -0.13 -0.04 1.64 1.62 1rkpA1 LEU 781 HG 0.05 0.11 0.07 -0.04 1.64 1.82 1rkpA1 LEU 781 HD13 0.18 0.02 0.05 -0.04 0.93 1.14 1rkpA1 LEU 781 HD23 0.02 0.02 0.02 -0.04 0.89 0.92 1rkpA1 VAL 782 H -0.33 0.54 -0.14 -0.55 8.24 7.76 1rkpA1 VAL 782 HA -0.56 -0.07 0.39 -0.75 4.13 3.14 1rkpA1 VAL 782 HB -0.55 0.13 0.16 -0.04 2.12 1.82 1rkpA1 VAL 782 HG13 -1.18 -0.02 -0.11 -0.04 0.97 -0.37 1rkpA1 VAL 782 HG23 -1.06 0.05 0.04 -0.04 0.95 -0.06 1rkpA1 ALA 783 H -0.23 0.69 -0.17 -0.55 8.40 8.15 1rkpA1 ALA 783 HA -0.18 0.01 0.42 -0.75 4.34 3.84 1rkpA1 ALA 783 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1rkpA1 THR 784 H -0.05 0.63 -0.16 -0.55 8.28 8.15 1rkpA1 THR 784 HA 0.08 -0.03 0.46 -0.75 4.39 4.14 1rkpA1 THR 784 HB -0.00 0.13 0.21 -0.04 4.32 4.62 1rkpA1 THR 784 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.11 1rkpA1 GLU 785 H -0.05 0.58 -0.04 -0.55 8.60 8.55 1rkpA1 GLU 785 HA 0.07 -0.06 0.47 -0.75 4.29 4.02 1rkpA1 GLU 785 HB2 0.03 -0.07 0.18 -0.04 2.09 2.20 1rkpA1 GLU 785 HB3 0.03 0.18 0.14 -0.04 1.99 2.29 1rkpA1 GLU 785 HG2 0.20 -0.01 0.04 -0.04 2.34 2.54 1rkpA1 GLU 785 HG3 0.13 -0.01 0.13 -0.04 2.34 2.55 1rkpA1 PHE 786 H -0.04 0.48 -0.19 -0.55 8.34 8.04 1rkpA1 PHE 786 HA -0.21 -0.02 0.48 -0.75 4.62 4.11 1rkpA1 PHE 786 HB2 -0.75 0.06 0.19 -0.04 3.15 2.61 1rkpA1 PHE 786 HB3 -1.11 -0.00 -0.04 -0.04 3.06 1.87 1rkpA1 PHE 786 HD2 -0.29 -0.07 -0.09 -0.04 7.28 6.79 1rkpA1 PHE 786 HE2 -0.11 -0.05 -0.01 -0.04 7.38 7.17 1rkpA1 PHE 786 HZ -0.14 -0.01 -0.00 -0.04 7.32 7.13 1rkpA1 PHE 787 H -0.05 0.55 0.08 -0.55 8.34 8.37 1rkpA1 PHE 787 HA 0.06 0.20 0.92 -0.75 4.62 5.05 1rkpA1 PHE 787 HB2 0.04 -0.02 0.15 -0.04 3.15 3.28 1rkpA1 PHE 787 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1rkpA1 PHE 787 HD2 0.03 0.04 0.02 -0.04 7.28 7.33 1rkpA1 PHE 787 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 1rkpA1 PHE 787 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.29 1rkpA1 ASP 788 H 0.15 0.24 0.25 -0.55 8.40 8.49 1rkpA1 ASP 788 HA 0.10 0.13 0.87 -0.75 4.63 4.97 1rkpA1 ASP 788 HB2 0.07 0.04 0.21 -0.04 2.71 3.00 1rkpA1 ASP 788 HB3 0.06 -0.07 0.09 -0.04 2.70 2.74 1rkpA1 GLN 789 H 0.07 0.50 0.15 -0.55 8.47 8.64 1rkpA1 GLN 789 HA 0.05 -0.07 0.68 -0.75 4.36 4.27 1rkpA1 GLN 789 HB2 0.08 0.14 0.22 -0.04 2.15 2.54 1rkpA1 GLN 789 HB3 0.07 -0.08 0.16 -0.04 2.02 2.13 1rkpA1 GLN 789 HG2 0.05 0.01 0.05 -0.04 2.40 2.46 1rkpA1 GLN 789 HG3 0.05 0.06 -0.11 -0.04 2.39 2.36 1rkpA1 GLN 789 HE21 0.06 0.07 0.47 -0.04 6.97 7.53 1rkpA1 GLN 789 HE22 0.05 0.07 0.13 -0.04 7.69 7.89 1rkpA1 GLY 790 H 0.05 -0.19 0.27 -0.55 8.43 8.01 1rkpA1 GLY 790 HA2 0.05 -0.03 0.17 -0.51 4.01 3.69 1rkpA1 GLY 790 HA3 0.04 0.31 0.77 -0.51 4.01 4.61 1rkpA1 ASP 791 H 0.04 -0.53 0.29 -0.55 8.40 7.66 1rkpA1 ASP 791 HA 0.03 0.03 0.31 -0.75 4.63 4.24 1rkpA1 ASP 791 HB2 0.03 0.48 0.37 -0.04 2.71 3.55 1rkpA1 ASP 791 HB3 0.03 -0.00 -0.09 -0.04 2.70 2.59 1rkpA1 ARG 792 H 0.03 -0.37 0.20 -0.55 8.46 7.78 1rkpA1 ARG 792 HA 0.02 0.29 0.73 -0.75 4.34 4.64 1rkpA1 ARG 792 HB2 0.04 0.30 0.09 -0.04 1.90 2.29 1rkpA1 ARG 792 HB3 0.04 -0.08 0.09 -0.04 1.80 1.80 1rkpA1 ARG 792 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 1rkpA1 ARG 792 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1rkpA1 ARG 792 HD2 0.04 0.28 -0.02 -0.04 3.22 3.48 1rkpA1 ARG 792 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 1rkpA1 GLU 808 HA -0.04 -0.03 0.20 -0.75 4.29 3.67 1rkpA1 GLU 808 HB2 -0.02 0.06 0.06 -0.04 2.09 2.16 1rkpA1 GLU 808 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.90 1rkpA1 GLU 808 HG2 -0.01 0.07 0.01 -0.04 2.34 2.38 1rkpA1 GLU 808 HG3 -0.02 -0.23 -0.07 -0.04 2.34 1.97 1rkpA1 LYS 809 H -0.05 0.07 0.11 -0.55 8.42 8.00 1rkpA1 LYS 809 HA -0.22 0.20 0.58 -0.75 4.32 4.11 1rkpA1 LYS 809 HB2 -0.05 0.06 0.10 -0.04 1.87 1.94 1rkpA1 LYS 809 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.79 1rkpA1 LYS 809 HG2 -0.01 -0.02 -0.26 -0.04 1.46 1.14 1rkpA1 LYS 809 HG3 -0.07 0.05 -0.01 -0.04 1.46 1.39 1rkpA1 LYS 809 HD2 0.06 0.03 -0.12 -0.04 1.69 1.62 1rkpA1 LYS 809 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 1rkpA1 LYS 809 HE2 0.15 -0.04 -0.21 -0.04 2.99 2.85 1rkpA1 LYS 809 HE3 0.29 0.13 -0.28 -0.04 2.99 3.09 1rkpA1 LYS 810 H -0.02 0.09 0.07 -0.55 8.42 8.00 1rkpA1 LYS 810 HA 0.01 0.05 0.35 -0.75 4.32 3.98 1rkpA1 LYS 810 HB2 0.01 -0.04 0.10 -0.04 1.87 1.91 1rkpA1 LYS 810 HB3 0.06 0.08 -0.05 -0.04 1.79 1.84 1rkpA1 LYS 810 HG2 0.04 0.03 0.06 -0.04 1.46 1.55 1rkpA1 LYS 810 HG3 0.02 -0.04 0.09 -0.04 1.46 1.49 1rkpA1 LYS 810 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1rkpA1 LYS 810 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 1rkpA1 LYS 810 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1rkpA1 LYS 810 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1rkpA1 ASN 811 H -0.02 0.08 -0.32 -0.55 8.53 7.73 1rkpA1 ASN 811 HA 0.03 0.04 0.31 -0.75 4.76 4.38 1rkpA1 ASN 811 HB2 -0.04 0.15 -0.06 -0.04 2.88 2.90 1rkpA1 ASN 811 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 1rkpA1 ASN 811 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 1rkpA1 ASN 811 HD22 0.03 0.02 0.01 -0.04 7.74 7.75 1rkpA1 LYS 812 H -0.11 0.49 -0.36 -0.55 8.42 7.88 1rkpA1 LYS 812 HA -0.06 0.03 0.50 -0.75 4.32 4.04 1rkpA1 LYS 812 HB2 -0.34 0.04 0.07 -0.04 1.87 1.60 1rkpA1 LYS 812 HB3 -0.17 -0.08 0.11 -0.04 1.79 1.61 1rkpA1 LYS 812 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.24 1rkpA1 LYS 812 HG3 -0.25 0.21 0.19 -0.04 1.46 1.57 1rkpA1 LYS 812 HD2 -0.35 0.04 0.05 -0.04 1.69 1.39 1rkpA1 LYS 812 HD3 -1.05 -0.05 0.06 -0.04 1.68 0.60 1rkpA1 LYS 812 HE2 -0.24 -0.04 0.03 -0.04 2.99 2.69 1rkpA1 LYS 812 HE3 -0.14 -0.01 0.02 -0.04 2.99 2.82 1rkpA1 ILE 813 H -0.06 0.67 -0.06 -0.55 8.25 8.25 1rkpA1 ILE 813 HA -0.13 -0.02 0.40 -0.75 4.18 3.68 1rkpA1 ILE 813 HB -0.06 0.19 0.19 -0.04 1.89 2.17 1rkpA1 ILE 813 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 1rkpA1 ILE 813 HG13 -0.02 0.10 0.02 -0.04 1.21 1.27 1rkpA1 ILE 813 HG23 -0.60 -0.03 -0.16 -0.04 0.93 0.11 1rkpA1 ILE 813 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.77 1rkpA1 PRO 814 HA -0.30 0.00 0.45 -0.51 4.44 4.08 1rkpA1 PRO 814 HB2 0.21 0.08 -0.01 -0.04 2.28 2.52 1rkpA1 PRO 814 HB3 0.51 -0.02 0.08 -0.04 2.02 2.56 1rkpA1 PRO 814 HG2 0.06 0.09 0.08 -0.04 2.03 2.22 1rkpA1 PRO 814 HG3 0.15 0.03 -0.03 -0.04 2.03 2.14 1rkpA1 PRO 814 HD2 -0.00 0.23 -0.16 -0.04 3.68 3.71 1rkpA1 PRO 814 HD3 0.13 0.04 0.07 -0.04 3.65 3.85 1rkpA1 SER 815 H -0.01 0.32 -0.16 -0.55 8.46 8.06 1rkpA1 SER 815 HA 0.02 0.04 0.46 -0.75 4.49 4.26 1rkpA1 SER 815 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1rkpA1 SER 815 HB3 0.02 0.05 0.11 -0.04 3.93 4.08 1rkpA1 MET 816 H -0.07 0.47 -0.17 -0.55 8.47 8.15 1rkpA1 MET 816 HA 0.03 -0.00 0.44 -0.75 4.52 4.23 1rkpA1 MET 816 HB2 0.07 0.06 0.13 -0.04 2.15 2.37 1rkpA1 MET 816 HB3 -0.10 0.12 0.22 -0.04 2.03 2.24 1rkpA1 MET 816 HG2 -0.10 -0.03 -0.30 -0.04 2.63 2.16 1rkpA1 MET 816 HG3 0.06 -0.05 0.02 -0.04 2.56 2.55 1rkpA1 MET 816 HE3 -0.24 -0.01 -0.06 -0.04 2.10 1.75 1rkpA1 GLN 817 H -0.35 0.70 -0.04 -0.55 8.47 8.23 1rkpA1 GLN 817 HA -0.09 0.00 0.46 -0.75 4.36 3.97 1rkpA1 GLN 817 HB2 -1.18 0.11 0.11 -0.04 2.15 1.15 1rkpA1 GLN 817 HB3 -0.55 -0.03 0.01 -0.04 2.02 1.42 1rkpA1 GLN 817 HG2 -0.91 0.17 0.04 -0.04 2.40 1.66 1rkpA1 GLN 817 HG3 -1.37 -0.03 -0.03 -0.04 2.39 0.92 1rkpA1 GLN 817 HE21 -0.19 -0.02 -0.04 -0.04 6.97 6.67 1rkpA1 GLN 817 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 1rkpA1 VAL 818 H -0.05 0.48 -0.20 -0.55 8.24 7.91 1rkpA1 VAL 818 HA 0.10 0.04 0.54 -0.75 4.13 4.05 1rkpA1 VAL 818 HB 0.05 0.09 0.15 -0.04 2.12 2.37 1rkpA1 VAL 818 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 1rkpA1 VAL 818 HG23 0.14 0.11 -0.02 -0.04 0.95 1.14 1rkpA1 GLY 819 H 0.05 0.65 -0.06 -0.55 8.43 8.51 1rkpA1 GLY 819 HA2 0.06 -0.01 0.43 -0.51 4.01 3.98 1rkpA1 GLY 819 HA3 0.07 0.09 0.34 -0.51 4.01 4.01 1rkpA1 PHE 820 H 0.19 0.61 -0.14 -0.55 8.34 8.44 1rkpA1 PHE 820 HA 0.05 -0.01 0.39 -0.75 4.62 4.29 1rkpA1 PHE 820 HB2 -0.00 0.06 0.12 -0.04 3.15 3.29 1rkpA1 PHE 820 HB3 -0.02 0.10 0.18 -0.04 3.06 3.27 1rkpA1 PHE 820 HD2 0.03 0.03 -0.00 -0.04 7.28 7.30 1rkpA1 PHE 820 HE2 0.05 0.01 -0.01 -0.04 7.38 7.38 1rkpA1 PHE 820 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1rkpA1 ILE 821 H 0.12 0.57 -0.19 -0.55 8.25 8.20 1rkpA1 ILE 821 HA -0.17 -0.08 0.45 -0.75 4.18 3.64 1rkpA1 ILE 821 HB 0.08 0.11 0.23 -0.04 1.89 2.26 1rkpA1 ILE 821 HG12 0.11 -0.07 0.06 -0.04 1.49 1.55 1rkpA1 ILE 821 HG13 0.19 0.18 0.16 -0.04 1.21 1.70 1rkpA1 ILE 821 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1rkpA1 ILE 821 HD13 0.23 0.02 -0.03 -0.04 0.88 1.06 1rkpA1 ASP 822 H 0.03 0.65 -0.04 -0.55 8.40 8.48 1rkpA1 ASP 822 HA 0.00 -0.03 0.43 -0.75 4.63 4.28 1rkpA1 ASP 822 HB2 0.03 0.07 0.20 -0.04 2.71 2.97 1rkpA1 ASP 822 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.64 1rkpA1 ALA 823 H 0.02 0.57 0.00 -0.55 8.40 8.45 1rkpA1 ALA 823 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1rkpA1 ALA 823 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 1rkpA1 ILE 824 H -0.12 0.47 -0.13 -0.55 8.25 7.93 1rkpA1 ILE 824 HA 0.13 0.22 1.14 -0.75 4.18 4.91 1rkpA1 ILE 824 HB -0.48 0.16 0.13 -0.04 1.89 1.65 1rkpA1 ILE 824 HG12 0.10 -0.05 -0.26 -0.04 1.49 1.23 1rkpA1 ILE 824 HG13 0.19 -0.04 -0.03 -0.04 1.21 1.29 1rkpA1 ILE 824 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1rkpA1 ILE 824 HD13 0.27 0.01 -0.01 -0.04 0.88 1.11 1rkpA1 CYS 825 H -0.27 0.31 0.19 -0.55 8.50 8.18 1rkpA1 CYS 825 HA -0.15 0.13 0.74 -0.75 4.58 4.55 1rkpA1 CYS 825 HB2 -0.07 0.02 0.17 -0.04 2.97 3.06 1rkpA1 CYS 825 HB3 0.21 -0.01 -0.03 -0.04 2.97 3.10 1rkpA1 LEU 826 H -0.01 0.74 0.18 -0.55 8.37 8.73 1rkpA1 LEU 826 HA 0.07 0.01 0.34 -0.75 4.35 4.01 1rkpA1 LEU 826 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1rkpA1 LEU 826 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.53 1rkpA1 LEU 826 HG 0.01 0.10 -0.09 -0.04 1.64 1.62 1rkpA1 LEU 826 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1rkpA1 LEU 826 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1rkpA1 GLN 827 H -0.04 0.25 -0.20 -0.55 8.47 7.93 1rkpA1 GLN 827 HA -0.20 0.03 0.36 -0.75 4.36 3.81 1rkpA1 GLN 827 HB2 -0.09 0.09 -0.01 -0.04 2.15 2.10 1rkpA1 GLN 827 HB3 -1.09 -0.01 -0.06 -0.04 2.02 0.81 1rkpA1 GLN 827 HG2 -0.30 -0.03 0.00 -0.04 2.40 2.04 1rkpA1 GLN 827 HG3 -0.14 0.06 0.01 -0.04 2.39 2.28 1rkpA1 GLN 827 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.72 1rkpA1 GLN 827 HE22 -0.37 -0.02 -0.02 -0.04 7.69 7.25 1rkpA1 LEU 828 H 0.08 0.27 -0.31 -0.55 8.37 7.86 1rkpA1 LEU 828 HA 0.40 0.01 0.40 -0.75 4.35 4.40 1rkpA1 LEU 828 HB2 0.16 0.06 0.11 -0.04 1.64 1.93 1rkpA1 LEU 828 HB3 -0.31 0.13 0.17 -0.04 1.64 1.59 1rkpA1 LEU 828 HG -0.45 -0.03 -0.25 -0.04 1.64 0.86 1rkpA1 LEU 828 HD13 0.12 0.00 0.02 -0.04 0.93 1.02 1rkpA1 LEU 828 HD23 -0.50 0.01 -0.13 -0.04 0.89 0.23 1rkpA1 TYR 829 H -0.10 0.58 -0.04 -0.55 8.29 8.18 1rkpA1 TYR 829 HA -0.00 0.03 0.41 -0.75 4.56 4.25 1rkpA1 TYR 829 HB2 -0.06 0.11 0.03 -0.04 3.06 3.09 1rkpA1 TYR 829 HB3 -0.09 -0.10 -0.06 -0.04 2.98 2.68 1rkpA1 TYR 829 HD2 -0.06 0.00 -0.11 -0.04 7.15 6.95 1rkpA1 TYR 829 HE2 -0.04 0.00 -0.09 -0.04 6.85 6.69 1rkpA1 GLU 830 H 0.02 0.48 -0.30 -0.55 8.60 8.24 1rkpA1 GLU 830 HA -0.10 0.01 0.45 -0.75 4.29 3.89 1rkpA1 GLU 830 HB2 -0.09 0.10 0.16 -0.04 2.09 2.22 1rkpA1 GLU 830 HB3 -0.07 -0.05 -0.01 -0.04 1.99 1.82 1rkpA1 GLU 830 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.19 1rkpA1 GLU 830 HG3 -0.02 0.40 0.04 -0.04 2.34 2.72 1rkpA1 ALA 831 H 0.01 0.70 -0.04 -0.55 8.40 8.52 1rkpA1 ALA 831 HA 0.12 -0.01 0.36 -0.75 4.34 4.05 1rkpA1 ALA 831 HB3 0.12 0.02 0.08 -0.04 1.41 1.60 1rkpA1 LEU 832 H 0.13 0.62 -0.16 -0.55 8.37 8.42 1rkpA1 LEU 832 HA 0.28 -0.02 0.36 -0.75 4.35 4.21 1rkpA1 LEU 832 HB2 0.13 0.02 0.04 -0.04 1.64 1.78 1rkpA1 LEU 832 HB3 0.12 0.07 0.09 -0.04 1.64 1.89 1rkpA1 LEU 832 HG 0.13 0.02 -0.23 -0.04 1.64 1.52 1rkpA1 LEU 832 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.08 1rkpA1 LEU 832 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1rkpA1 THR 833 H -0.01 0.49 -0.33 -0.55 8.28 7.88 1rkpA1 THR 833 HA 0.04 0.11 0.29 -0.75 4.39 4.08 1rkpA1 THR 833 HB -0.20 0.14 0.10 -0.04 4.32 4.32 1rkpA1 THR 833 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.20 1rkpA1 HIS 834 H -0.18 0.41 -0.31 -0.55 8.41 7.79 1rkpA1 HIS 834 HA 0.00 -0.01 0.36 -0.75 4.63 4.22 1rkpA1 HIS 834 HB2 -0.08 0.15 0.13 -0.04 3.26 3.42 1rkpA1 HIS 834 HB3 -0.05 -0.05 0.00 -0.04 3.20 3.06 1rkpA1 HIS 834 HD2 -0.10 -0.08 -0.12 -0.04 6.97 6.63 1rkpA1 HIS 834 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59 1rkpA1 VAL 835 H 0.09 0.37 -0.18 -0.55 8.24 7.97 1rkpA1 VAL 835 HA 0.06 -0.03 0.38 -0.75 4.13 3.79 1rkpA1 VAL 835 HB 0.18 0.16 0.12 -0.04 2.12 2.54 1rkpA1 VAL 835 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.69 1rkpA1 VAL 835 HG23 -0.07 0.01 0.00 -0.04 0.95 0.85 1rkpA1 SER 836 H 0.10 0.52 -0.31 -0.55 8.46 8.22 1rkpA1 SER 836 HA 0.06 0.07 0.75 -0.75 4.49 4.63 1rkpA1 SER 836 HB2 0.10 0.02 -0.17 -0.04 3.95 3.87 1rkpA1 SER 836 HB3 0.13 -0.04 0.08 -0.04 3.93 4.05 1rkpA1 GLU 837 H 0.05 0.16 0.10 -0.55 8.60 8.37 1rkpA1 GLU 837 HA 0.03 0.18 0.44 -0.75 4.29 4.19 1rkpA1 GLU 837 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1rkpA1 GLU 837 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1rkpA1 GLU 837 HG2 0.03 0.05 0.13 -0.04 2.34 2.51 1rkpA1 GLU 837 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1rkpA1 ASP 838 H 0.07 0.13 -0.28 -0.55 8.40 7.77 1rkpA1 ASP 838 HA 0.10 0.02 0.43 -0.75 4.63 4.42 1rkpA1 ASP 838 HB2 0.10 0.19 -0.06 -0.04 2.71 2.89 1rkpA1 ASP 838 HB3 0.13 0.22 0.20 -0.04 2.70 3.21 1rkpA1 CYS 839 H 0.07 0.64 -0.41 -0.55 8.50 8.25 1rkpA1 CYS 839 HA -0.17 0.10 0.72 -0.75 4.58 4.48 1rkpA1 CYS 839 HB2 0.06 0.26 -0.04 -0.04 2.97 3.21 1rkpA1 CYS 839 HB3 -0.02 -0.12 0.07 -0.04 2.97 2.86 1rkpA1 PHE 840 H 0.13 0.43 -0.20 -0.55 8.34 8.15 1rkpA1 PHE 840 HA -0.10 0.02 0.39 -0.75 4.62 4.17 1rkpA1 PHE 840 HB2 -0.05 0.20 0.21 -0.04 3.15 3.47 1rkpA1 PHE 840 HB3 -0.05 0.03 0.12 -0.04 3.06 3.11 1rkpA1 PHE 840 HD2 -0.05 0.04 -0.02 -0.04 7.28 7.20 1rkpA1 PHE 840 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1rkpA1 PHE 840 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 1rkpA1 PRO 841 HA -0.38 -0.02 0.41 -0.51 4.44 3.94 1rkpA1 PRO 841 HB2 -0.17 0.02 -0.06 -0.04 2.28 2.03 1rkpA1 PRO 841 HB3 -0.03 0.00 0.08 -0.04 2.02 2.02 1rkpA1 PRO 841 HG2 -0.73 0.07 -0.05 -0.04 2.03 1.28 1rkpA1 PRO 841 HG3 0.11 0.05 0.03 -0.04 2.03 2.18 1rkpA1 PRO 841 HD2 -0.03 0.16 -0.30 -0.04 3.68 3.47 1rkpA1 PRO 841 HD3 0.13 0.09 0.03 -0.04 3.65 3.86 1rkpA1 LEU 842 H -0.55 0.44 -0.38 -0.55 8.37 7.34 1rkpA1 LEU 842 HA -0.40 0.08 0.43 -0.75 4.35 3.70 1rkpA1 LEU 842 HB2 -0.26 0.19 0.14 -0.04 1.64 1.67 1rkpA1 LEU 842 HB3 -0.55 -0.03 -0.01 -0.04 1.64 1.01 1rkpA1 LEU 842 HG -0.94 -0.05 0.01 -0.04 1.64 0.61 1rkpA1 LEU 842 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1rkpA1 LEU 842 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1rkpA1 LEU 843 H -0.33 0.33 -0.05 -0.55 8.37 7.77 1rkpA1 LEU 843 HA -0.21 0.01 0.39 -0.75 4.35 3.78 1rkpA1 LEU 843 HB2 -0.04 0.07 -0.07 -0.04 1.64 1.56 1rkpA1 LEU 843 HB3 -0.29 0.15 0.19 -0.04 1.64 1.65 1rkpA1 LEU 843 HG -0.16 -0.03 -0.31 -0.04 1.64 1.10 1rkpA1 LEU 843 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1rkpA1 LEU 843 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 1rkpA1 ASP 844 H -0.76 0.69 -0.01 -0.55 8.40 7.77 1rkpA1 ASP 844 HA -0.37 -0.01 0.37 -0.75 4.63 3.87 1rkpA1 ASP 844 HB2 -1.24 0.03 0.01 -0.04 2.71 1.46 1rkpA1 ASP 844 HB3 -0.41 0.07 0.10 -0.04 2.70 2.41 1rkpA1 GLY 845 H -0.30 0.73 -0.14 -0.55 8.43 8.18 1rkpA1 GLY 845 HA2 -0.10 -0.13 0.36 -0.51 4.01 3.63 1rkpA1 GLY 845 HA3 -0.14 0.38 0.40 -0.51 4.01 4.14 1rkpA1 CYS 846 H -0.25 0.45 -0.27 -0.55 8.50 7.87 1rkpA1 CYS 846 HA -0.05 0.23 0.44 -0.75 4.58 4.45 1rkpA1 CYS 846 HB2 -0.35 0.08 0.04 -0.04 2.97 2.70 1rkpA1 CYS 846 HB3 -0.14 0.08 0.11 -0.04 2.97 2.99 1rkpA1 ARG 847 H -0.12 0.58 -0.12 -0.55 8.46 8.25 1rkpA1 ARG 847 HA -0.02 -0.01 0.50 -0.75 4.34 4.05 1rkpA1 ARG 847 HB2 -0.09 0.16 0.21 -0.04 1.90 2.13 1rkpA1 ARG 847 HB3 -0.05 -0.08 0.00 -0.04 1.80 1.64 1rkpA1 ARG 847 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 1rkpA1 ARG 847 HG3 -0.06 0.11 0.04 -0.04 1.67 1.72 1rkpA1 ARG 847 HD2 -0.07 0.01 -0.11 -0.04 3.22 3.00 1rkpA1 ARG 847 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1rkpA1 LYS 848 H -0.09 0.70 0.00 -0.55 8.42 8.48 1rkpA1 LYS 848 HA -0.10 -0.03 0.42 -0.75 4.32 3.85 1rkpA1 LYS 848 HB2 -0.07 0.20 0.15 -0.04 1.87 2.11 1rkpA1 LYS 848 HB3 -0.10 -0.10 0.04 -0.04 1.79 1.58 1rkpA1 LYS 848 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.32 1rkpA1 LYS 848 HG3 -0.08 0.16 0.06 -0.04 1.46 1.55 1rkpA1 LYS 848 HD2 -0.06 0.05 -0.07 -0.04 1.69 1.56 1rkpA1 LYS 848 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.52 1rkpA1 LYS 848 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1rkpA1 LYS 848 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 1rkpA1 ASN 849 H -0.02 0.62 -0.24 -0.55 8.53 8.35 1rkpA1 ASN 849 HA -0.13 -0.09 0.43 -0.75 4.76 4.21 1rkpA1 ASN 849 HB2 0.14 0.26 0.19 -0.04 2.88 3.42 1rkpA1 ASN 849 HB3 0.36 -0.12 0.01 -0.04 2.79 3.00 1rkpA1 ASN 849 HD21 0.12 0.30 -0.27 -0.04 7.03 7.14 1rkpA1 ASN 849 HD22 0.11 0.53 -0.05 -0.04 7.74 8.29 1rkpA1 ARG 850 H 0.04 0.48 -0.19 -0.55 8.46 8.23 1rkpA1 ARG 850 HA 0.20 -0.00 0.42 -0.75 4.34 4.21 1rkpA1 ARG 850 HB2 0.06 0.07 0.16 -0.04 1.90 2.16 1rkpA1 ARG 850 HB3 0.02 0.10 0.18 -0.04 1.80 2.05 1rkpA1 ARG 850 HG2 0.05 -0.05 -0.14 -0.04 1.67 1.50 1rkpA1 ARG 850 HG3 0.08 -0.03 0.09 -0.04 1.67 1.77 1rkpA1 ARG 850 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1rkpA1 ARG 850 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1rkpA1 GLN 851 H -0.06 0.58 -0.11 -0.55 8.47 8.34 1rkpA1 GLN 851 HA -0.06 -0.02 0.39 -0.75 4.36 3.93 1rkpA1 GLN 851 HB2 -0.08 0.01 0.12 -0.04 2.15 2.17 1rkpA1 GLN 851 HB3 -0.16 0.23 0.22 -0.04 2.02 2.28 1rkpA1 GLN 851 HG2 -0.17 -0.02 -0.16 -0.04 2.40 2.01 1rkpA1 GLN 851 HG3 -0.09 -0.04 0.02 -0.04 2.39 2.24 1rkpA1 GLN 851 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1rkpA1 GLN 851 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1rkpA1 LYS 852 H -0.36 0.56 -0.08 -0.55 8.42 7.98 1rkpA1 LYS 852 HA -0.57 -0.00 0.40 -0.75 4.32 3.39 1rkpA1 LYS 852 HB2 -1.29 0.11 0.18 -0.04 1.87 0.84 1rkpA1 LYS 852 HB3 -2.89 -0.06 -0.01 -0.04 1.79 -1.21 1rkpA1 LYS 852 HG2 -0.70 0.13 0.07 -0.04 1.46 0.92 1rkpA1 LYS 852 HG3 -1.46 -0.08 0.01 -0.04 1.46 -0.11 1rkpA1 LYS 852 HD2 -1.63 -0.02 0.01 -0.04 1.69 0.01 1rkpA1 LYS 852 HD3 -0.70 -0.00 0.01 -0.04 1.68 0.95 1rkpA1 LYS 852 HE2 -0.43 0.02 0.00 -0.04 2.99 2.54 1rkpA1 LYS 852 HE3 -0.74 -0.05 0.00 -0.04 2.99 2.15 1rkpA1 TRP 853 H -0.10 0.72 -0.05 -0.55 7.97 8.00 1rkpA1 TRP 853 HA 0.10 -0.02 0.47 -0.75 4.62 4.42 1rkpA1 TRP 853 HB2 0.05 0.15 0.15 -0.04 3.23 3.54 1rkpA1 TRP 853 HB3 0.09 0.04 0.06 -0.04 3.23 3.38 1rkpA1 TRP 853 HD1 0.16 0.08 -0.13 -0.04 7.22 7.29 1rkpA1 TRP 853 HE1 0.23 0.02 -0.09 -0.04 10.20 10.31 1rkpA1 TRP 853 HE3 0.22 -0.05 0.07 -0.04 7.59 7.78 1rkpA1 TRP 853 HZ2 -0.01 0.04 -0.12 -0.04 7.44 7.31 1rkpA1 TRP 853 HZ3 0.14 -0.01 -0.04 -0.04 7.13 7.17 1rkpA1 TRP 853 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.11 1rkpA1 GLN 854 H 0.12 0.71 -0.13 -0.55 8.47 8.63 1rkpA1 GLN 854 HA 0.11 -0.01 0.43 -0.75 4.36 4.13 1rkpA1 GLN 854 HB2 0.05 0.33 0.17 -0.04 2.15 2.66 1rkpA1 GLN 854 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1rkpA1 GLN 854 HG2 0.06 -0.04 0.05 -0.04 2.40 2.42 1rkpA1 GLN 854 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 1rkpA1 GLN 854 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 1rkpA1 GLN 854 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1rkpA1 ALA 855 H -0.04 0.58 -0.14 -0.55 8.40 8.26 1rkpA1 ALA 855 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1rkpA1 ALA 855 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1rkpA1 LEU 856 H 0.07 0.39 -0.34 -0.55 8.37 7.94 1rkpA1 LEU 856 HA 0.08 -0.07 0.45 -0.75 4.35 4.07 1rkpA1 LEU 856 HB2 0.35 0.17 0.18 -0.04 1.64 2.30 1rkpA1 LEU 856 HB3 0.25 -0.06 0.03 -0.04 1.64 1.81 1rkpA1 LEU 856 HG 0.06 0.19 0.06 -0.04 1.64 1.91 1rkpA1 LEU 856 HD13 0.37 -0.03 -0.02 -0.04 0.93 1.22 1rkpA1 LEU 856 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 1rkpA1 ALA 857 H 0.15 0.52 -0.13 -0.55 8.40 8.39 1rkpA1 ALA 857 HA 0.09 -0.02 0.41 -0.75 4.34 4.07 1rkpA1 ALA 857 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1rkpA1 GLU 858 H 0.05 0.50 -0.26 -0.55 8.60 8.35 1rkpA1 GLU 858 HA 0.03 0.00 0.47 -0.75 4.29 4.03 1rkpA1 GLU 858 HB2 0.02 0.11 -0.04 -0.04 2.09 2.13 1rkpA1 GLU 858 HB3 0.02 -0.08 0.11 -0.04 1.99 2.00 1rkpA1 GLU 858 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.23 1rkpA1 GLU 858 HG3 0.03 0.40 0.08 -0.04 2.34 2.81 1rkpA1 GLN 859 H 0.05 0.22 -1.03 -0.55 8.47 7.16 1rkpA1 GLN 859 HA 0.05 0.03 0.41 -0.75 4.36 4.09 1rkpA1 GLN 859 HB2 0.02 0.30 0.38 -0.04 2.15 2.81 1rkpA1 GLN 859 HB3 0.03 -0.12 0.05 -0.04 2.02 1.93 1rkpA1 GLN 859 HG2 0.03 -0.07 -0.00 -0.04 2.40 2.32 1rkpA1 GLN 859 HG3 0.04 0.17 -0.30 -0.04 2.39 2.25 1rkpA1 GLN 859 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.85 1rkpA1 GLN 859 HE22 0.02 0.12 -0.03 -0.04 7.69 7.76 1rkpA1 GLN 860 H 0.05 0.11 0.07 -0.55 8.47 8.15 1rkpA1 GLN 860 HA 0.01 0.22 0.46 -0.75 4.36 4.30 1rkpA1 GLN 860 HB2 0.04 -0.03 0.06 -0.04 2.15 2.17 1rkpA1 GLN 860 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 1rkpA1 GLN 860 HG2 -0.01 0.02 -0.11 -0.04 2.40 2.26 1rkpA1 GLN 860 HG3 0.01 0.16 -0.47 -0.04 2.39 2.06 1rkpA1 GLN 860 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1rkpA1 GLN 860 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63