============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 23 1.000 -1.267 -3.806 11.489 -99.200 -91.000 PHE 25 1.000 2.051 7.038 10.863 -99.200 -91.000 PHE 28 1.000 11.782 11.147 5.250 -99.200 -91.000 PHE 43 1.000 -1.185 8.464 25.966 -99.200 -91.000 PHE 52 1.000 -7.040 4.249 33.076 -99.200 -91.000 HIS 56 0.900 -5.409 18.700 25.274 -99.200 -91.000 TRP 62 1.040 4.334 11.246 30.076 -99.200 -91.000 TRP6 62 1.020 3.837 9.876 28.215 -99.200 -91.000 TYR 70 0.840 12.834 8.308 22.974 -99.200 -91.000 TYR 76 0.840 16.045 1.900 14.807 -99.200 -91.000 HIS 77 0.900 18.155 2.043 19.097 -99.200 -91.000 TRP 79 1.040 9.120 11.956 18.672 -99.200 -91.000 TRP6 79 1.020 7.639 11.046 20.276 -99.200 -91.000 HIS 81 0.900 12.648 2.228 17.706 -99.200 -91.000 PHE 83 1.000 4.458 9.168 15.831 -99.200 -91.000 PHE 90 1.000 -4.631 4.089 17.427 -99.200 -91.000 HIS 117 0.900 10.748 1.175 22.709 -99.200 -91.000 HIS 121 0.900 19.640 2.970 22.614 -99.200 -91.000 PHE 128 1.000 30.686 1.481 23.254 -99.200 -91.000 TYR 140 0.840 20.313 -0.069 36.030 -99.200 -91.000 HIS 148 0.900 16.997 -3.585 34.676 -99.200 -91.000 HIS 149 0.900 19.480 5.719 31.506 -99.200 -91.000 HIS 150 0.900 16.372 2.612 26.986 -99.200 -91.000 PHE 151 1.000 10.568 0.679 35.441 -99.200 -91.000 TYR 174 0.840 1.559 4.964 40.379 -99.200 -91.000 TYR 193 0.840 11.956 -12.349 19.940 -99.200 -91.000 PHE 200 1.000 3.797 -15.923 21.780 -99.200 -91.000 PHE 201 1.000 8.405 -18.026 18.568 -99.200 -91.000 PHE 209 1.000 -0.874 -17.370 23.995 -99.200 -91.000 HIS 215 0.900 4.899 -17.219 32.653 -99.200 -91.000 PHE 220 1.000 -0.387 -11.130 22.769 -99.200 -91.000 TRP 237 1.040 12.818 -1.780 -1.121 -99.200 -91.000 TRP6 237 1.020 14.314 -3.099 0.156 -99.200 -91.000 PHE 251 1.000 22.924 -2.341 14.990 -99.200 -91.000 PHE 252 1.000 27.814 -0.107 9.023 -99.200 -91.000 PHE 285 1.000 16.734 -8.483 13.270 -99.200 -91.000 TYR 294 0.840 6.704 -8.763 12.874 -99.200 -91.000 HIS 299 0.900 -2.069 -19.898 16.565 -99.200 -91.000 PHE 305 1.000 -1.080 -12.240 5.651 -99.200 -91.000 TRP 318 1.040 16.381 -6.114 3.472 -99.200 -91.000 TRP6 318 1.020 18.020 -4.464 3.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdzA1 THR 537 HA -0.03 -0.00 0.17 -0.75 4.39 3.77 3hdzA1 THR 537 HB -0.02 -0.07 0.08 -0.04 4.32 4.27 3hdzA1 THR 537 HG23 -0.02 0.04 0.04 -0.04 1.22 1.23 3hdzA1 ARG 538 H -0.02 0.16 0.07 -0.55 8.46 8.11 3hdzA1 ARG 538 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3hdzA1 ARG 538 HB2 -0.02 0.04 -0.07 -0.04 1.90 1.81 3hdzA1 ARG 538 HB3 -0.03 0.16 -0.12 -0.04 1.80 1.77 3hdzA1 ARG 538 HG2 -0.02 0.04 -0.04 -0.04 1.67 1.61 3hdzA1 ARG 538 HG3 -0.03 -0.01 -0.19 -0.04 1.67 1.39 3hdzA1 ARG 538 HD2 -0.02 -0.08 0.04 -0.04 3.22 3.12 3hdzA1 ARG 538 HD3 -0.02 0.02 0.02 -0.04 3.22 3.21 3hdzA1 GLU 539 H -0.05 0.69 0.50 -0.55 8.60 9.20 3hdzA1 GLU 539 HA -0.04 0.04 0.57 -0.75 4.29 4.10 3hdzA1 GLU 539 HB2 -0.07 0.04 0.15 -0.04 2.09 2.17 3hdzA1 GLU 539 HB3 -0.08 0.09 0.07 -0.04 1.99 2.02 3hdzA1 GLU 539 HG2 -0.09 0.00 -0.11 -0.04 2.34 2.10 3hdzA1 GLU 539 HG3 -0.07 -0.06 0.09 -0.04 2.34 2.26 3hdzA1 LEU 540 H -0.05 0.23 -0.43 -0.55 8.37 7.57 3hdzA1 LEU 540 HA -0.05 0.11 0.33 -0.75 4.35 3.99 3hdzA1 LEU 540 HB2 -0.05 0.10 -0.00 -0.04 1.64 1.64 3hdzA1 LEU 540 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.44 3hdzA1 LEU 540 HG -0.03 -0.02 -0.25 -0.04 1.64 1.30 3hdzA1 LEU 540 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 3hdzA1 LEU 540 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.81 3hdzA1 GLN 541 H -0.02 0.05 -0.35 -0.55 8.47 7.60 3hdzA1 GLN 541 HA -0.00 0.06 0.32 -0.75 4.36 3.99 3hdzA1 GLN 541 HB2 -0.01 0.10 0.09 -0.04 2.15 2.29 3hdzA1 GLN 541 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 3hdzA1 GLN 541 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 3hdzA1 GLN 541 HG3 -0.01 -0.11 0.01 -0.04 2.39 2.23 3hdzA1 GLN 541 HE21 -0.01 0.03 0.01 -0.04 6.97 6.97 3hdzA1 GLN 541 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 3hdzA1 SER 542 H -0.02 0.37 -0.25 -0.55 8.46 8.01 3hdzA1 SER 542 HA -0.00 0.05 0.42 -0.75 4.49 4.21 3hdzA1 SER 542 HB2 -0.03 0.05 0.15 -0.04 3.95 4.08 3hdzA1 SER 542 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 3hdzA1 LEU 543 H -0.03 0.62 -0.10 -0.55 8.37 8.32 3hdzA1 LEU 543 HA -0.00 0.01 0.40 -0.75 4.35 4.00 3hdzA1 LEU 543 HB2 -0.05 0.11 0.12 -0.04 1.64 1.78 3hdzA1 LEU 543 HB3 -0.05 0.01 0.07 -0.04 1.64 1.62 3hdzA1 LEU 543 HG -0.05 -0.07 -0.01 -0.04 1.64 1.47 3hdzA1 LEU 543 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3hdzA1 LEU 543 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 3hdzA1 ALA 544 H -0.01 0.74 -0.04 -0.55 8.40 8.54 3hdzA1 ALA 544 HA 0.02 0.01 0.31 -0.75 4.34 3.93 3hdzA1 ALA 544 HB3 0.02 -0.04 0.02 -0.04 1.41 1.38 3hdzA1 ALA 545 H 0.03 0.35 -0.39 -0.55 8.40 7.85 3hdzA1 ALA 545 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 3hdzA1 ALA 545 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 3hdzA1 ALA 546 H 0.05 0.28 -0.39 -0.55 8.40 7.80 3hdzA1 ALA 546 HA 0.02 -0.08 0.25 -0.75 4.34 3.78 3hdzA1 ALA 546 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 3hdzA1 VAL 547 H 0.02 0.05 0.16 -0.55 8.24 7.92 3hdzA1 VAL 547 HA 0.01 0.10 0.69 -0.75 4.13 4.17 3hdzA1 VAL 547 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 3hdzA1 VAL 547 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3hdzA1 VAL 547 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 3hdzA1 VAL 548 H 0.03 0.13 0.10 -0.55 8.24 7.94 3hdzA1 VAL 548 HA 0.05 0.13 0.52 -0.75 4.13 4.07 3hdzA1 VAL 548 HB 0.05 -0.08 0.11 -0.04 2.12 2.16 3hdzA1 VAL 548 HG13 0.06 0.04 -0.11 -0.04 0.97 0.92 3hdzA1 VAL 548 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 3hdzA1 PRO 549 HA 0.03 0.03 0.40 -0.51 4.44 4.38 3hdzA1 PRO 549 HB2 0.04 0.05 -0.07 -0.04 2.28 2.25 3hdzA1 PRO 549 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 3hdzA1 PRO 549 HG2 0.04 0.02 0.03 -0.04 2.03 2.07 3hdzA1 PRO 549 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 3hdzA1 PRO 549 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 3hdzA1 PRO 549 HD3 0.04 0.32 0.31 -0.04 3.65 4.27 3hdzA1 SER 550 H 0.03 0.06 0.15 -0.55 8.46 8.15 3hdzA1 SER 550 HA 0.03 0.18 0.39 -0.75 4.49 4.34 3hdzA1 SER 550 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 3hdzA1 SER 550 HB3 0.03 0.13 0.15 -0.04 3.93 4.19 3hdzA1 ALA 551 H 0.04 0.21 0.15 -0.55 8.40 8.25 3hdzA1 ALA 551 HA -0.01 0.13 0.40 -0.75 4.34 4.10 3hdzA1 ALA 551 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 3hdzA1 GLN 552 H 0.05 0.09 -0.13 -0.55 8.47 7.93 3hdzA1 GLN 552 HA 0.05 0.08 0.38 -0.75 4.36 4.12 3hdzA1 GLN 552 HB2 0.03 0.09 -0.02 -0.04 2.15 2.21 3hdzA1 GLN 552 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 3hdzA1 GLN 552 HG2 0.04 -0.20 0.04 -0.04 2.40 2.24 3hdzA1 GLN 552 HG3 0.03 0.06 -0.02 -0.04 2.39 2.42 3hdzA1 GLN 552 HE21 0.02 0.04 0.00 -0.04 6.97 7.00 3hdzA1 GLN 552 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 3hdzA1 THR 553 H 0.04 -0.00 -0.26 -0.55 8.28 7.51 3hdzA1 THR 553 HA 0.04 0.08 0.40 -0.75 4.39 4.16 3hdzA1 THR 553 HB 0.04 0.05 0.06 -0.04 4.32 4.43 3hdzA1 THR 553 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 3hdzA1 LEU 554 H 0.05 0.38 -0.31 -0.55 8.37 7.94 3hdzA1 LEU 554 HA 0.10 0.10 0.39 -0.75 4.35 4.19 3hdzA1 LEU 554 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 3hdzA1 LEU 554 HB3 0.11 -0.03 0.05 -0.04 1.64 1.73 3hdzA1 LEU 554 HG 0.05 0.00 -0.18 -0.04 1.64 1.48 3hdzA1 LEU 554 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.71 3hdzA1 LEU 554 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 3hdzA1 LYS 555 H 0.08 0.32 -0.41 -0.55 8.42 7.87 3hdzA1 LYS 555 HA 0.10 0.01 0.30 -0.75 4.32 3.97 3hdzA1 LYS 555 HB2 0.24 0.16 0.02 -0.04 1.87 2.25 3hdzA1 LYS 555 HB3 0.15 -0.11 0.17 -0.04 1.79 1.96 3hdzA1 LYS 555 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 3hdzA1 LYS 555 HG3 0.09 0.17 -0.35 -0.04 1.46 1.33 3hdzA1 LYS 555 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 3hdzA1 LYS 555 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 3hdzA1 LYS 555 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.97 3hdzA1 LYS 555 HE3 0.04 0.10 -0.01 -0.04 2.99 3.08 3hdzA1 ILE 556 H 0.03 0.19 -0.30 -0.55 8.25 7.61 3hdzA1 ILE 556 HA -0.36 0.16 0.25 -0.75 4.18 3.48 3hdzA1 ILE 556 HB -0.47 0.03 0.04 -0.04 1.89 1.45 3hdzA1 ILE 556 HG12 -0.15 -0.01 -0.01 -0.04 1.49 1.28 3hdzA1 ILE 556 HG13 -0.16 -0.03 -0.21 -0.04 1.21 0.78 3hdzA1 ILE 556 HG23 -0.33 0.02 -0.09 -0.04 0.93 0.50 3hdzA1 ILE 556 HD13 -0.85 0.01 -0.12 -0.04 0.88 -0.11 3hdzA1 THR 557 H 0.08 0.04 -0.38 -0.55 8.28 7.47 3hdzA1 THR 557 HA 0.07 0.15 0.59 -0.75 4.39 4.45 3hdzA1 THR 557 HB 0.02 0.01 -0.09 -0.04 4.32 4.22 3hdzA1 THR 557 HG23 -0.11 0.00 0.06 -0.04 1.22 1.13 3hdzA1 ASP 558 H 0.04 0.39 -0.30 -0.55 8.40 7.98 3hdzA1 ASP 558 HA -0.05 0.06 0.50 -0.75 4.63 4.38 3hdzA1 ASP 558 HB2 0.15 0.17 0.14 -0.04 2.71 3.12 3hdzA1 ASP 558 HB3 0.09 -0.13 -0.01 -0.04 2.70 2.60 3hdzA1 PHE 559 H -0.06 0.17 0.17 -0.55 8.34 8.07 3hdzA1 PHE 559 HA 0.02 0.13 0.42 -0.75 4.62 4.44 3hdzA1 PHE 559 HB2 0.01 -0.05 0.04 -0.04 3.15 3.10 3hdzA1 PHE 559 HB3 -0.02 0.06 -0.08 -0.04 3.06 2.98 3hdzA1 PHE 559 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 3hdzA1 PHE 559 HE2 0.02 0.14 -0.09 -0.04 7.38 7.41 3hdzA1 PHE 559 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 3hdzA1 SER 560 H 0.15 -0.01 -0.31 -0.55 8.46 7.75 3hdzA1 SER 560 HA 0.10 0.19 0.53 -0.75 4.49 4.55 3hdzA1 SER 560 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 3hdzA1 SER 560 HB3 0.08 0.01 0.04 -0.04 3.93 4.02 3hdzA1 PHE 561 H 0.23 0.36 -0.64 -0.55 8.34 7.74 3hdzA1 PHE 561 HA 0.03 -0.06 0.32 -0.75 4.62 4.15 3hdzA1 PHE 561 HB2 0.00 0.17 0.08 -0.04 3.15 3.35 3hdzA1 PHE 561 HB3 -0.01 0.04 -0.04 -0.04 3.06 3.00 3hdzA1 PHE 561 HD2 -0.01 0.04 -0.32 -0.04 7.28 6.95 3hdzA1 PHE 561 HE2 0.11 0.05 -0.15 -0.04 7.38 7.35 3hdzA1 PHE 561 HZ 0.31 -0.07 -0.11 -0.04 7.32 7.41 3hdzA1 SER 562 H -0.67 0.20 0.16 -0.55 8.46 7.60 3hdzA1 SER 562 HA -0.12 0.16 0.89 -0.75 4.49 4.67 3hdzA1 SER 562 HB2 -0.09 0.13 0.04 -0.04 3.95 3.98 3hdzA1 SER 562 HB3 -0.18 0.02 0.14 -0.04 3.93 3.87 3hdzA1 ASP 563 H 0.01 0.22 0.11 -0.55 8.40 8.19 3hdzA1 ASP 563 HA 0.01 0.19 0.71 -0.75 4.63 4.78 3hdzA1 ASP 563 HB2 0.28 0.00 0.06 -0.04 2.71 3.02 3hdzA1 ASP 563 HB3 0.42 0.06 0.03 -0.04 2.70 3.17 3hdzA1 PHE 564 H 0.11 0.06 -0.12 -0.55 8.34 7.84 3hdzA1 PHE 564 HA -0.03 0.08 0.15 -0.75 4.62 4.07 3hdzA1 PHE 564 HB2 -0.05 -0.02 0.11 -0.04 3.15 3.14 3hdzA1 PHE 564 HB3 -0.06 0.00 0.02 -0.04 3.06 2.98 3hdzA1 PHE 564 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.15 3hdzA1 PHE 564 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 3hdzA1 PHE 564 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 3hdzA1 GLU 565 H -0.01 0.07 -0.40 -0.55 8.60 7.71 3hdzA1 GLU 565 HA -0.17 0.13 0.44 -0.75 4.29 3.93 3hdzA1 GLU 565 HB2 -0.04 0.04 -0.03 -0.04 2.09 2.01 3hdzA1 GLU 565 HB3 -0.04 -0.00 0.09 -0.04 1.99 1.99 3hdzA1 GLU 565 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 3hdzA1 GLU 565 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 3hdzA1 LEU 566 H -0.06 0.57 -0.27 -0.55 8.37 8.06 3hdzA1 LEU 566 HA -0.03 0.06 0.66 -0.75 4.35 4.28 3hdzA1 LEU 566 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 3hdzA1 LEU 566 HB3 0.00 -0.10 -0.00 -0.04 1.64 1.50 3hdzA1 LEU 566 HG -0.02 -0.04 -0.06 -0.04 1.64 1.48 3hdzA1 LEU 566 HD13 0.28 0.00 -0.05 -0.04 0.93 1.12 3hdzA1 LEU 566 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 3hdzA1 SER 567 H -0.03 0.07 0.18 -0.55 8.46 8.13 3hdzA1 SER 567 HA -0.05 0.23 0.67 -0.75 4.49 4.58 3hdzA1 SER 567 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 3hdzA1 SER 567 HB3 -0.04 0.15 0.15 -0.04 3.93 4.15 3hdzA1 ASP 568 H -0.03 0.21 0.15 -0.55 8.40 8.19 3hdzA1 ASP 568 HA 0.03 0.13 0.44 -0.75 4.63 4.48 3hdzA1 ASP 568 HB2 -0.06 -0.04 0.16 -0.04 2.71 2.73 3hdzA1 ASP 568 HB3 -0.12 0.06 -0.01 -0.04 2.70 2.59 3hdzA1 LEU 569 H -0.05 0.10 -0.10 -0.55 8.37 7.78 3hdzA1 LEU 569 HA -0.06 0.10 0.39 -0.75 4.35 4.04 3hdzA1 LEU 569 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 3hdzA1 LEU 569 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 3hdzA1 LEU 569 HG -0.01 0.02 -0.26 -0.04 1.64 1.35 3hdzA1 LEU 569 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 3hdzA1 LEU 569 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 3hdzA1 GLU 570 H -0.02 0.03 -0.33 -0.55 8.60 7.72 3hdzA1 GLU 570 HA 0.01 0.07 0.42 -0.75 4.29 4.04 3hdzA1 GLU 570 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 3hdzA1 GLU 570 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 3hdzA1 GLU 570 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 3hdzA1 GLU 570 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.27 3hdzA1 THR 571 H -0.07 0.52 -0.17 -0.55 8.28 8.02 3hdzA1 THR 571 HA -0.36 0.04 0.48 -0.75 4.39 3.80 3hdzA1 THR 571 HB -1.60 -0.04 0.02 -0.04 4.32 2.67 3hdzA1 THR 571 HG23 -0.29 0.05 -0.06 -0.04 1.22 0.88 3hdzA1 ALA 572 H -0.02 0.44 -0.25 -0.55 8.40 8.03 3hdzA1 ALA 572 HA 0.12 0.03 0.47 -0.75 4.34 4.21 3hdzA1 ALA 572 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 3hdzA1 LEU 573 H 0.03 0.55 -0.04 -0.55 8.37 8.36 3hdzA1 LEU 573 HA 0.07 0.03 0.47 -0.75 4.35 4.17 3hdzA1 LEU 573 HB2 0.05 0.10 0.17 -0.04 1.64 1.91 3hdzA1 LEU 573 HB3 0.05 -0.02 0.03 -0.04 1.64 1.65 3hdzA1 LEU 573 HG 0.02 0.11 0.05 -0.04 1.64 1.78 3hdzA1 LEU 573 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3hdzA1 LEU 573 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 3hdzA1 CYS 574 H 0.10 0.57 -0.16 -0.55 8.50 8.46 3hdzA1 CYS 574 HA 0.06 -0.01 0.38 -0.75 4.58 4.26 3hdzA1 CYS 574 HB2 0.35 0.16 0.16 -0.04 2.97 3.60 3hdzA1 CYS 574 HB3 0.24 -0.04 -0.04 -0.04 2.97 3.09 3hdzA1 THR 575 H 0.26 0.47 -0.31 -0.55 8.28 8.16 3hdzA1 THR 575 HA 0.24 0.00 0.37 -0.75 4.39 4.25 3hdzA1 THR 575 HB 0.34 0.12 0.15 -0.04 4.32 4.88 3hdzA1 THR 575 HG23 0.57 -0.02 -0.07 -0.04 1.22 1.65 3hdzA1 ILE 576 H 0.17 0.58 -0.08 -0.55 8.25 8.38 3hdzA1 ILE 576 HA 0.21 -0.02 0.43 -0.75 4.18 4.05 3hdzA1 ILE 576 HB 0.11 0.17 0.14 -0.04 1.89 2.27 3hdzA1 ILE 576 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 3hdzA1 ILE 576 HG13 0.09 0.17 0.04 -0.04 1.21 1.47 3hdzA1 ILE 576 HG23 0.15 -0.02 -0.10 -0.04 0.93 0.91 3hdzA1 ILE 576 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 3hdzA1 ARG 577 H 0.08 0.57 -0.28 -0.55 8.46 8.28 3hdzA1 ARG 577 HA 0.06 -0.04 0.36 -0.75 4.34 3.96 3hdzA1 ARG 577 HB2 0.02 0.12 0.02 -0.04 1.90 2.02 3hdzA1 ARG 577 HB3 -0.07 0.19 0.10 -0.04 1.80 1.98 3hdzA1 ARG 577 HG2 -0.04 -0.01 -0.21 -0.04 1.67 1.38 3hdzA1 ARG 577 HG3 -0.16 -0.03 -0.20 -0.04 1.67 1.24 3hdzA1 ARG 577 HD2 0.03 -0.20 0.05 -0.04 3.22 3.06 3hdzA1 ARG 577 HD3 0.03 -0.08 0.13 -0.04 3.22 3.27 3hdzA1 MET 578 H -0.06 0.52 -0.19 -0.55 8.47 8.20 3hdzA1 MET 578 HA -0.48 -0.01 0.39 -0.75 4.52 3.68 3hdzA1 MET 578 HB2 -0.04 0.16 0.12 -0.04 2.15 2.34 3hdzA1 MET 578 HB3 -0.09 -0.04 -0.06 -0.04 2.03 1.80 3hdzA1 MET 578 HG2 -0.90 -0.05 -0.03 -0.04 2.63 1.60 3hdzA1 MET 578 HG3 -0.38 0.20 0.00 -0.04 2.56 2.34 3hdzA1 MET 578 HE3 -0.42 0.00 -0.19 -0.04 2.10 1.45 3hdzA1 PHE 579 H 0.31 0.50 -0.15 -0.55 8.34 8.45 3hdzA1 PHE 579 HA 0.09 0.05 0.37 -0.75 4.62 4.38 3hdzA1 PHE 579 HB2 0.08 0.18 0.15 -0.04 3.15 3.52 3hdzA1 PHE 579 HB3 0.07 -0.13 -0.09 -0.04 3.06 2.86 3hdzA1 PHE 579 HD2 0.08 0.12 -0.05 -0.04 7.28 7.39 3hdzA1 PHE 579 HE2 0.11 0.01 -0.09 -0.04 7.38 7.37 3hdzA1 PHE 579 HZ -0.16 0.01 -0.12 -0.04 7.32 7.02 3hdzA1 THR 580 H 0.21 0.65 -0.14 -0.55 8.28 8.45 3hdzA1 THR 580 HA 0.13 -0.16 0.41 -0.75 4.39 4.02 3hdzA1 THR 580 HB 0.10 0.11 0.17 -0.04 4.32 4.66 3hdzA1 THR 580 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 3hdzA1 ASP 581 H 0.14 0.73 -0.06 -0.55 8.40 8.66 3hdzA1 ASP 581 HA 0.11 0.04 0.45 -0.75 4.63 4.48 3hdzA1 ASP 581 HB2 0.28 0.17 0.11 -0.04 2.71 3.22 3hdzA1 ASP 581 HB3 0.25 -0.03 0.10 -0.04 2.70 2.99 3hdzA1 LEU 582 H 0.17 0.35 -0.45 -0.55 8.37 7.89 3hdzA1 LEU 582 HA 0.05 0.16 0.82 -0.75 4.35 4.63 3hdzA1 LEU 582 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 3hdzA1 LEU 582 HB3 0.04 -0.07 0.10 -0.04 1.64 1.67 3hdzA1 LEU 582 HG 0.27 0.01 -0.08 -0.04 1.64 1.79 3hdzA1 LEU 582 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 3hdzA1 LEU 582 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.72 3hdzA1 ASN 583 H 0.08 0.36 -0.29 -0.55 8.53 8.13 3hdzA1 ASN 583 HA 0.04 -0.03 0.34 -0.75 4.76 4.36 3hdzA1 ASN 583 HB2 0.02 0.03 -0.20 -0.04 2.88 2.68 3hdzA1 ASN 583 HB3 0.02 0.19 -0.09 -0.04 2.79 2.86 3hdzA1 ASN 583 HD21 -0.05 -0.03 0.03 -0.04 7.03 6.95 3hdzA1 ASN 583 HD22 -0.02 0.05 0.02 -0.04 7.74 7.74 3hdzA1 LEU 584 H 0.14 0.43 -0.03 -0.55 8.37 8.36 3hdzA1 LEU 584 HA 0.24 0.18 0.78 -0.75 4.35 4.80 3hdzA1 LEU 584 HB2 0.25 0.22 0.06 -0.04 1.64 2.13 3hdzA1 LEU 584 HB3 0.39 -0.04 -0.10 -0.04 1.64 1.85 3hdzA1 LEU 584 HG 0.25 -0.06 -0.02 -0.04 1.64 1.76 3hdzA1 LEU 584 HD13 0.21 0.07 -0.19 -0.04 0.93 0.99 3hdzA1 LEU 584 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 3hdzA1 VAL 585 H 0.13 0.14 -0.00 -0.55 8.24 7.96 3hdzA1 VAL 585 HA 0.11 0.11 0.26 -0.75 4.13 3.86 3hdzA1 VAL 585 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 3hdzA1 VAL 585 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 3hdzA1 VAL 585 HG23 0.14 0.03 -0.17 -0.04 0.95 0.91 3hdzA1 GLN 586 H 0.03 0.10 -0.01 -0.55 8.47 8.05 3hdzA1 GLN 586 HA 0.01 0.13 0.46 -0.75 4.36 4.20 3hdzA1 GLN 586 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 3hdzA1 GLN 586 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.98 3hdzA1 GLN 586 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 3hdzA1 GLN 586 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.32 3hdzA1 GLN 586 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 3hdzA1 GLN 586 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3hdzA1 ASN 587 H -0.08 0.04 -0.40 -0.55 8.53 7.55 3hdzA1 ASN 587 HA -0.23 0.04 0.32 -0.75 4.76 4.13 3hdzA1 ASN 587 HB2 -0.22 0.08 0.08 -0.04 2.88 2.77 3hdzA1 ASN 587 HB3 -0.53 0.04 0.05 -0.04 2.79 2.31 3hdzA1 ASN 587 HD21 -0.28 -0.14 0.03 -0.04 7.03 6.60 3hdzA1 ASN 587 HD22 -0.24 0.28 0.11 -0.04 7.74 7.84 3hdzA1 PHE 588 H -0.02 0.35 -0.42 -0.55 8.34 7.70 3hdzA1 PHE 588 HA 0.02 0.17 0.72 -0.75 4.62 4.77 3hdzA1 PHE 588 HB2 0.02 0.16 0.07 -0.04 3.15 3.37 3hdzA1 PHE 588 HB3 0.01 -0.07 0.08 -0.04 3.06 3.05 3hdzA1 PHE 588 HD2 0.03 0.08 -0.01 -0.04 7.28 7.34 3hdzA1 PHE 588 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 3hdzA1 PHE 588 HZ 0.02 -0.16 -0.19 -0.04 7.32 6.95 3hdzA1 GLN 589 H 0.02 0.26 -0.47 -0.55 8.47 7.73 3hdzA1 GLN 589 HA 0.03 0.02 0.30 -0.75 4.36 3.95 3hdzA1 GLN 589 HB2 0.04 0.07 -0.02 -0.04 2.15 2.20 3hdzA1 GLN 589 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 3hdzA1 GLN 589 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 3hdzA1 GLN 589 HG3 0.00 0.18 -0.05 -0.04 2.39 2.48 3hdzA1 GLN 589 HE21 0.03 -0.07 0.02 -0.04 6.97 6.91 3hdzA1 GLN 589 HE22 -0.03 0.10 -0.05 -0.04 7.69 7.67 3hdzA1 MET 590 H 0.06 0.44 -0.06 -0.55 8.47 8.36 3hdzA1 MET 590 HA 0.00 0.07 0.56 -0.75 4.52 4.39 3hdzA1 MET 590 HB2 0.02 -0.11 0.06 -0.04 2.15 2.08 3hdzA1 MET 590 HB3 -0.06 -0.04 -0.08 -0.04 2.03 1.81 3hdzA1 MET 590 HG2 -0.05 0.18 0.05 -0.04 2.63 2.78 3hdzA1 MET 590 HG3 0.09 0.05 -0.07 -0.04 2.56 2.58 3hdzA1 MET 590 HE3 -0.44 -0.02 -0.06 -0.04 2.10 1.55 3hdzA1 LYS 591 H -0.00 0.16 0.16 -0.55 8.42 8.18 3hdzA1 LYS 591 HA 0.03 0.14 0.60 -0.75 4.32 4.34 3hdzA1 LYS 591 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 3hdzA1 LYS 591 HB3 0.02 -0.16 0.01 -0.04 1.79 1.62 3hdzA1 LYS 591 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3hdzA1 LYS 591 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 3hdzA1 LYS 591 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 3hdzA1 LYS 591 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3hdzA1 LYS 591 HE2 0.02 -0.04 -0.41 -0.04 2.99 2.52 3hdzA1 LYS 591 HE3 0.02 0.25 -0.14 -0.04 2.99 3.07 3hdzA1 HIS 592 H 0.13 0.22 0.15 -0.55 8.41 8.36 3hdzA1 HIS 592 HA -0.01 0.09 0.27 -0.75 4.63 4.22 3hdzA1 HIS 592 HB2 0.00 0.05 0.14 -0.04 3.26 3.41 3hdzA1 HIS 592 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 3hdzA1 HIS 592 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 3hdzA1 HIS 592 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 3hdzA1 GLU 593 H 0.05 0.09 -0.14 -0.55 8.60 8.06 3hdzA1 GLU 593 HA -0.08 0.11 0.35 -0.75 4.29 3.91 3hdzA1 GLU 593 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 3hdzA1 GLU 593 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 3hdzA1 GLU 593 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 3hdzA1 GLU 593 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 3hdzA1 VAL 594 H -0.02 0.05 -0.34 -0.55 8.24 7.38 3hdzA1 VAL 594 HA 0.00 0.33 0.52 -0.75 4.13 4.22 3hdzA1 VAL 594 HB -0.02 0.04 0.05 -0.04 2.12 2.14 3hdzA1 VAL 594 HG13 -0.01 0.04 -0.47 -0.04 0.97 0.49 3hdzA1 VAL 594 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 3hdzA1 LEU 595 H -0.08 0.54 -0.13 -0.55 8.37 8.16 3hdzA1 LEU 595 HA -0.10 0.04 0.39 -0.75 4.35 3.92 3hdzA1 LEU 595 HB2 -0.17 -0.01 -0.02 -0.04 1.64 1.40 3hdzA1 LEU 595 HB3 -0.15 0.10 0.07 -0.04 1.64 1.62 3hdzA1 LEU 595 HG -0.16 0.01 -0.26 -0.04 1.64 1.19 3hdzA1 LEU 595 HD13 -0.74 -0.01 -0.02 -0.04 0.93 0.12 3hdzA1 LEU 595 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.63 3hdzA1 CYS 596 H -0.18 0.59 -0.13 -0.55 8.50 8.23 3hdzA1 CYS 596 HA -0.08 0.01 0.41 -0.75 4.58 4.16 3hdzA1 CYS 596 HB2 -0.16 0.09 0.13 -0.04 2.97 2.98 3hdzA1 CYS 596 HB3 -0.11 -0.08 -0.05 -0.04 2.97 2.69 3hdzA1 ARG 597 H -0.03 0.51 -0.22 -0.55 8.46 8.17 3hdzA1 ARG 597 HA -0.04 -0.07 0.37 -0.75 4.34 3.85 3hdzA1 ARG 597 HB2 -0.01 0.04 0.16 -0.04 1.90 2.04 3hdzA1 ARG 597 HB3 0.03 0.24 0.16 -0.04 1.80 2.18 3hdzA1 ARG 597 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.45 3hdzA1 ARG 597 HG3 -0.03 -0.11 0.02 -0.04 1.67 1.51 3hdzA1 ARG 597 HD2 0.01 0.13 -0.15 -0.04 3.22 3.16 3hdzA1 ARG 597 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.13 3hdzA1 TRP 598 H 0.19 0.64 -0.09 -0.55 7.97 8.16 3hdzA1 TRP 598 HA -0.05 0.03 0.42 -0.75 4.62 4.27 3hdzA1 TRP 598 HB2 -0.06 0.10 0.18 -0.04 3.23 3.41 3hdzA1 TRP 598 HB3 -0.11 0.04 0.18 -0.04 3.23 3.30 3hdzA1 TRP 598 HD1 -0.01 0.21 -0.03 -0.04 7.22 7.34 3hdzA1 TRP 598 HE1 0.03 0.01 -0.08 -0.04 10.20 10.12 3hdzA1 TRP 598 HE3 -0.09 0.06 -0.12 -0.04 7.59 7.40 3hdzA1 TRP 598 HZ2 0.13 0.03 -0.04 -0.04 7.44 7.52 3hdzA1 TRP 598 HZ3 0.38 -0.01 -0.09 -0.04 7.13 7.36 3hdzA1 TRP 598 HH2 0.30 0.03 -0.04 -0.04 7.19 7.44 3hdzA1 ILE 599 H 0.19 0.65 -0.10 -0.55 8.25 8.44 3hdzA1 ILE 599 HA -0.29 0.01 0.38 -0.75 4.18 3.52 3hdzA1 ILE 599 HB -0.01 0.11 0.13 -0.04 1.89 2.08 3hdzA1 ILE 599 HG12 0.42 -0.05 -0.02 -0.04 1.49 1.80 3hdzA1 ILE 599 HG13 0.36 0.14 0.04 -0.04 1.21 1.72 3hdzA1 ILE 599 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3hdzA1 ILE 599 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.81 3hdzA1 LEU 600 H -0.14 0.56 -0.20 -0.55 8.37 8.03 3hdzA1 LEU 600 HA -0.34 -0.04 0.46 -0.75 4.35 3.68 3hdzA1 LEU 600 HB2 -0.13 0.16 0.13 -0.04 1.64 1.76 3hdzA1 LEU 600 HB3 -0.16 -0.07 0.01 -0.04 1.64 1.37 3hdzA1 LEU 600 HG -0.13 0.19 0.03 -0.04 1.64 1.69 3hdzA1 LEU 600 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.55 3hdzA1 LEU 600 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.58 3hdzA1 SER 601 H -0.22 0.62 -0.11 -0.55 8.46 8.20 3hdzA1 SER 601 HA -0.17 -0.02 0.45 -0.75 4.49 4.00 3hdzA1 SER 601 HB2 -0.26 0.13 0.19 -0.04 3.95 3.96 3hdzA1 SER 601 HB3 -0.18 -0.05 -0.01 -0.04 3.93 3.66 3hdzA1 VAL 602 H -0.57 0.67 -0.08 -0.55 8.24 7.71 3hdzA1 VAL 602 HA -0.29 0.02 0.44 -0.75 4.13 3.55 3hdzA1 VAL 602 HB -0.57 0.08 0.15 -0.04 2.12 1.74 3hdzA1 VAL 602 HG13 0.16 -0.04 -0.20 -0.04 0.97 0.85 3hdzA1 VAL 602 HG23 -1.33 0.03 -0.02 -0.04 0.95 -0.41 3hdzA1 LYS 603 H -0.56 0.62 -0.06 -0.55 8.42 7.87 3hdzA1 LYS 603 HA -0.42 -0.06 0.39 -0.75 4.32 3.48 3hdzA1 LYS 603 HB2 -1.84 -0.00 0.11 -0.04 1.87 0.10 3hdzA1 LYS 603 HB3 -0.68 0.11 0.19 -0.04 1.79 1.38 3hdzA1 LYS 603 HG2 -0.49 0.03 -0.15 -0.04 1.46 0.81 3hdzA1 LYS 603 HG3 -0.95 -0.10 0.03 -0.04 1.46 0.41 3hdzA1 LYS 603 HD2 -0.56 -0.10 -0.01 -0.04 1.69 0.99 3hdzA1 LYS 603 HD3 -1.73 0.00 -0.02 -0.04 1.68 -0.11 3hdzA1 LYS 603 HE2 -0.37 -0.03 -0.11 -0.04 2.99 2.45 3hdzA1 LYS 603 HE3 -0.60 0.09 -0.04 -0.04 2.99 2.40 3hdzA1 LYS 604 H -0.26 0.62 -0.18 -0.55 8.42 8.05 3hdzA1 LYS 604 HA -0.11 -0.06 0.38 -0.75 4.32 3.78 3hdzA1 LYS 604 HB2 -0.15 -0.02 0.14 -0.04 1.87 1.81 3hdzA1 LYS 604 HB3 -0.13 0.13 0.15 -0.04 1.79 1.90 3hdzA1 LYS 604 HG2 -0.07 0.02 -0.09 -0.04 1.46 1.28 3hdzA1 LYS 604 HG3 -0.07 -0.08 0.09 -0.04 1.46 1.35 3hdzA1 LYS 604 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 3hdzA1 LYS 604 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.59 3hdzA1 LYS 604 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.89 3hdzA1 LYS 604 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 3hdzA1 ASN 605 H -0.12 0.44 -0.34 -0.55 8.53 7.97 3hdzA1 ASN 605 HA -0.07 0.09 0.61 -0.75 4.76 4.64 3hdzA1 ASN 605 HB2 -0.18 0.14 0.14 -0.04 2.88 2.94 3hdzA1 ASN 605 HB3 -0.16 -0.13 0.16 -0.04 2.79 2.61 3hdzA1 ASN 605 HD21 -0.09 -0.11 -0.02 -0.04 7.03 6.77 3hdzA1 ASN 605 HD22 -0.15 0.55 0.07 -0.04 7.74 8.17 3hdzA1 TYR 606 H 0.13 0.43 -0.29 -0.55 8.29 8.01 3hdzA1 TYR 606 HA 0.05 -0.02 0.87 -0.75 4.56 4.70 3hdzA1 TYR 606 HB2 0.14 0.16 0.13 -0.04 3.06 3.45 3hdzA1 TYR 606 HB3 0.10 -0.16 -0.02 -0.04 2.98 2.86 3hdzA1 TYR 606 HD2 0.11 0.17 -0.10 -0.04 7.15 7.28 3hdzA1 TYR 606 HE2 0.02 0.05 -0.23 -0.04 6.85 6.64 3hdzA1 ARG 607 H 0.17 0.23 0.15 -0.55 8.46 8.46 3hdzA1 ARG 607 HA 0.07 0.15 0.74 -0.75 4.34 4.55 3hdzA1 ARG 607 HB2 0.10 0.05 0.20 -0.04 1.90 2.21 3hdzA1 ARG 607 HB3 0.07 -0.07 0.05 -0.04 1.80 1.80 3hdzA1 ARG 607 HG2 0.05 0.04 -0.09 -0.04 1.67 1.63 3hdzA1 ARG 607 HG3 0.09 0.01 -0.03 -0.04 1.67 1.70 3hdzA1 ARG 607 HD2 0.09 0.05 -0.01 -0.04 3.22 3.30 3hdzA1 ARG 607 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.15 3hdzA1 LYS 608 H 0.06 0.27 0.19 -0.55 8.42 8.38 3hdzA1 LYS 608 HA 0.08 -0.02 0.20 -0.75 4.32 3.83 3hdzA1 LYS 608 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 3hdzA1 LYS 608 HB3 0.05 0.07 0.13 -0.04 1.79 1.99 3hdzA1 LYS 608 HG2 0.03 -0.08 0.11 -0.04 1.46 1.47 3hdzA1 LYS 608 HG3 0.02 0.02 -0.13 -0.04 1.46 1.33 3hdzA1 LYS 608 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3hdzA1 LYS 608 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 3hdzA1 LYS 608 HE2 0.01 0.02 0.06 -0.04 2.99 3.03 3hdzA1 LYS 608 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3hdzA1 ASN 609 H 0.04 0.02 -0.31 -0.55 8.53 7.74 3hdzA1 ASN 609 HA 0.03 0.17 0.58 -0.75 4.76 4.78 3hdzA1 ASN 609 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.86 3hdzA1 ASN 609 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3hdzA1 ASN 609 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3hdzA1 ASN 609 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 3hdzA1 VAL 610 H 0.05 0.37 -0.31 -0.55 8.24 7.80 3hdzA1 VAL 610 HA 0.03 0.05 0.64 -0.75 4.13 4.09 3hdzA1 VAL 610 HB 0.08 0.24 0.02 -0.04 2.12 2.42 3hdzA1 VAL 610 HG13 0.05 -0.09 -0.11 -0.04 0.97 0.78 3hdzA1 VAL 610 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 3hdzA1 ALA 611 H -0.01 0.09 0.11 -0.55 8.40 8.04 3hdzA1 ALA 611 HA -0.00 0.15 -0.01 -0.75 4.34 3.73 3hdzA1 ALA 611 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 3hdzA1 TYR 612 H -0.06 -0.08 -0.09 -0.55 8.29 7.51 3hdzA1 TYR 612 HA -0.22 0.22 0.88 -0.75 4.56 4.69 3hdzA1 TYR 612 HB2 -0.37 0.01 -0.43 -0.04 3.06 2.23 3hdzA1 TYR 612 HB3 -0.57 -0.06 0.04 -0.04 2.98 2.35 3hdzA1 TYR 612 HD2 -0.88 -0.01 -0.02 -0.04 7.15 6.21 3hdzA1 TYR 612 HE2 -0.39 0.00 -0.03 -0.04 6.85 6.40 3hdzA1 HIS 613 H -0.23 -0.00 -0.05 -0.55 8.41 7.58 3hdzA1 HIS 613 HA -0.46 0.12 0.45 -0.75 4.63 3.99 3hdzA1 HIS 613 HB2 -0.44 -0.07 0.17 -0.04 3.26 2.88 3hdzA1 HIS 613 HB3 -0.35 0.09 0.15 -0.04 3.20 3.05 3hdzA1 HIS 613 HD2 -0.40 0.09 -0.04 -0.04 6.97 6.57 3hdzA1 HIS 613 HE1 -0.12 -0.02 -0.05 -0.04 7.75 7.53 3hdzA1 ASN 614 H -0.18 0.47 0.13 -0.55 8.53 8.41 3hdzA1 ASN 614 HA 0.19 0.16 0.67 -0.75 4.76 5.02 3hdzA1 ASN 614 HB2 0.08 -0.17 0.01 -0.04 2.88 2.76 3hdzA1 ASN 614 HB3 0.05 0.35 -0.20 -0.04 2.79 2.94 3hdzA1 ASN 614 HD21 -0.02 0.05 -0.11 -0.04 7.03 6.91 3hdzA1 ASN 614 HD22 -0.00 0.62 -0.19 -0.04 7.74 8.12 3hdzA1 TRP 615 H 0.18 0.24 0.05 -0.55 7.97 7.90 3hdzA1 TRP 615 HA -0.84 0.12 0.30 -0.75 4.62 3.45 3hdzA1 TRP 615 HB2 -0.07 0.22 0.18 -0.04 3.23 3.53 3hdzA1 TRP 615 HB3 -0.09 -0.01 0.14 -0.04 3.23 3.23 3hdzA1 TRP 615 HD1 -0.11 -0.01 -0.08 -0.04 7.22 6.98 3hdzA1 TRP 615 HE1 -0.30 -0.02 -0.07 -0.04 10.20 9.78 3hdzA1 TRP 615 HE3 -0.18 0.09 -0.03 -0.04 7.59 7.42 3hdzA1 TRP 615 HZ2 -0.16 0.02 -0.21 -0.04 7.44 7.06 3hdzA1 TRP 615 HZ3 -0.00 0.10 -0.08 -0.04 7.13 7.11 3hdzA1 TRP 615 HH2 0.12 0.02 -0.05 -0.04 7.19 7.24 3hdzA1 ARG 616 H -0.09 0.14 -0.23 -0.55 8.46 7.73 3hdzA1 ARG 616 HA -0.47 0.04 0.29 -0.75 4.34 3.46 3hdzA1 ARG 616 HB2 -0.05 0.07 0.05 -0.04 1.90 1.92 3hdzA1 ARG 616 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 3hdzA1 ARG 616 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 3hdzA1 ARG 616 HG3 0.03 0.07 -0.02 -0.04 1.67 1.71 3hdzA1 ARG 616 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 3hdzA1 ARG 616 HD3 -0.20 -0.07 -0.12 -0.04 3.22 2.79 3hdzA1 HIS 617 H -0.22 0.26 -0.18 -0.55 8.41 7.72 3hdzA1 HIS 617 HA -0.25 0.04 0.50 -0.75 4.63 4.16 3hdzA1 HIS 617 HB2 -0.76 0.06 0.14 -0.04 3.26 2.66 3hdzA1 HIS 617 HB3 -0.50 0.07 0.23 -0.04 3.20 2.96 3hdzA1 HIS 617 HD2 -0.20 -0.03 -0.11 -0.04 6.97 6.59 3hdzA1 HIS 617 HE1 0.11 0.39 0.15 -0.04 7.75 8.35 3hdzA1 ALA 618 H -0.56 0.33 -0.13 -0.55 8.40 7.50 3hdzA1 ALA 618 HA -0.36 0.10 0.41 -0.75 4.34 3.74 3hdzA1 ALA 618 HB3 -0.51 0.05 0.08 -0.04 1.41 0.98 3hdzA1 PHE 619 H -0.92 0.68 0.01 -0.55 8.34 7.55 3hdzA1 PHE 619 HA -0.66 0.02 0.44 -0.75 4.62 3.67 3hdzA1 PHE 619 HB2 -2.18 0.00 0.05 -0.04 3.15 0.98 3hdzA1 PHE 619 HB3 -0.91 0.05 0.11 -0.04 3.06 2.28 3hdzA1 PHE 619 HD2 -0.17 0.01 -0.05 -0.04 7.28 7.04 3hdzA1 PHE 619 HE2 0.17 -0.02 -0.07 -0.04 7.38 7.43 3hdzA1 PHE 619 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 3hdzA1 ASN 620 H -0.30 0.58 -0.21 -0.55 8.53 8.05 3hdzA1 ASN 620 HA -0.38 -0.02 0.39 -0.75 4.76 4.00 3hdzA1 ASN 620 HB2 -0.12 0.11 0.18 -0.04 2.88 3.02 3hdzA1 ASN 620 HB3 -0.04 -0.03 -0.00 -0.04 2.79 2.67 3hdzA1 ASN 620 HD21 0.08 -0.16 -0.02 -0.04 7.03 6.89 3hdzA1 ASN 620 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 3hdzA1 THR 621 H -0.34 0.53 -0.23 -0.55 8.28 7.70 3hdzA1 THR 621 HA -0.14 0.14 0.48 -0.75 4.39 4.11 3hdzA1 THR 621 HB -0.18 0.19 0.14 -0.04 4.32 4.43 3hdzA1 THR 621 HG23 -0.29 -0.05 -0.25 -0.04 1.22 0.59 3hdzA1 ALA 622 H -0.25 0.60 -0.18 -0.55 8.40 8.02 3hdzA1 ALA 622 HA -0.10 -0.00 0.44 -0.75 4.34 3.92 3hdzA1 ALA 622 HB3 -0.11 0.02 0.03 -0.04 1.41 1.31 3hdzA1 GLN 623 H -0.48 0.59 -0.17 -0.55 8.47 7.85 3hdzA1 GLN 623 HA -0.35 -0.02 0.46 -0.75 4.36 3.69 3hdzA1 GLN 623 HB2 -1.04 0.01 0.05 -0.04 2.15 1.13 3hdzA1 GLN 623 HB3 -0.48 0.11 0.10 -0.04 2.02 1.70 3hdzA1 GLN 623 HG2 -0.65 -0.01 0.07 -0.04 2.40 1.77 3hdzA1 GLN 623 HG3 -1.72 -0.07 -0.07 -0.04 2.39 0.49 3hdzA1 GLN 623 HE21 -0.05 0.21 -0.19 -0.04 6.97 6.90 3hdzA1 GLN 623 HE22 -0.25 0.33 -0.03 -0.04 7.69 7.70 3hdzA1 CYS 624 H -0.15 0.61 -0.16 -0.55 8.50 8.26 3hdzA1 CYS 624 HA 0.05 0.02 0.45 -0.75 4.58 4.34 3hdzA1 CYS 624 HB2 0.01 0.08 0.17 -0.04 2.97 3.19 3hdzA1 CYS 624 HB3 -0.02 0.11 0.18 -0.04 2.97 3.20 3hdzA1 MET 625 H -0.06 0.55 -0.20 -0.55 8.47 8.21 3hdzA1 MET 625 HA -0.01 -0.01 0.41 -0.75 4.52 4.16 3hdzA1 MET 625 HB2 -0.06 0.08 0.08 -0.04 2.15 2.21 3hdzA1 MET 625 HB3 -0.04 0.14 0.13 -0.04 2.03 2.22 3hdzA1 MET 625 HG2 -0.04 -0.01 -0.23 -0.04 2.63 2.30 3hdzA1 MET 625 HG3 -0.03 -0.05 -0.29 -0.04 2.56 2.15 3hdzA1 MET 625 HE3 -0.09 0.02 -0.12 -0.04 2.10 1.87 3hdzA1 PHE 626 H 0.05 0.71 -0.09 -0.55 8.34 8.45 3hdzA1 PHE 626 HA -0.09 -0.04 0.40 -0.75 4.62 4.14 3hdzA1 PHE 626 HB2 -0.15 0.01 0.09 -0.04 3.15 3.05 3hdzA1 PHE 626 HB3 -0.20 0.23 0.14 -0.04 3.06 3.19 3hdzA1 PHE 626 HD2 -0.13 0.18 -0.19 -0.04 7.28 7.11 3hdzA1 PHE 626 HE2 -0.06 -0.05 -0.19 -0.04 7.38 7.04 3hdzA1 PHE 626 HZ -0.03 -0.07 -0.10 -0.04 7.32 7.09 3hdzA1 ALA 627 H -0.00 0.72 -0.14 -0.55 8.40 8.44 3hdzA1 ALA 627 HA -0.29 -0.08 0.48 -0.75 4.34 3.70 3hdzA1 ALA 627 HB3 -0.40 0.05 -0.08 -0.04 1.41 0.95 3hdzA1 ALA 628 H 0.05 0.81 -0.12 -0.55 8.40 8.60 3hdzA1 ALA 628 HA 0.34 -0.03 0.39 -0.75 4.34 4.29 3hdzA1 ALA 628 HB3 0.15 0.03 0.05 -0.04 1.41 1.59 3hdzA1 LEU 629 H -0.08 0.68 -0.18 -0.55 8.37 8.25 3hdzA1 LEU 629 HA -0.02 -0.14 0.42 -0.75 4.35 3.86 3hdzA1 LEU 629 HB2 -0.22 0.16 0.12 -0.04 1.64 1.65 3hdzA1 LEU 629 HB3 -0.11 -0.09 0.02 -0.04 1.64 1.42 3hdzA1 LEU 629 HG -0.03 0.18 -0.01 -0.04 1.64 1.73 3hdzA1 LEU 629 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3hdzA1 LEU 629 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.65 3hdzA1 LYS 630 H -0.32 0.51 -0.24 -0.55 8.42 7.82 3hdzA1 LYS 630 HA -0.20 0.07 0.58 -0.75 4.32 4.02 3hdzA1 LYS 630 HB2 -0.47 0.06 0.24 -0.04 1.87 1.65 3hdzA1 LYS 630 HB3 -0.27 -0.06 0.06 -0.04 1.79 1.48 3hdzA1 LYS 630 HG2 -1.02 0.11 -0.00 -0.04 1.46 0.51 3hdzA1 LYS 630 HG3 -1.04 -0.08 -0.04 -0.04 1.46 0.25 3hdzA1 LYS 630 HD2 -0.20 -0.04 -0.00 -0.04 1.69 1.41 3hdzA1 LYS 630 HD3 -0.26 -0.02 -0.13 -0.04 1.68 1.23 3hdzA1 LYS 630 HE2 -0.28 -0.00 -0.12 -0.04 2.99 2.55 3hdzA1 LYS 630 HE3 -0.10 -0.09 -0.03 -0.04 2.99 2.73 3hdzA1 ALA 631 H -0.27 0.26 0.26 -0.55 8.40 8.11 3hdzA1 ALA 631 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 3hdzA1 ALA 631 HB3 -0.34 0.01 0.17 -0.04 1.41 1.21 3hdzA1 GLY 632 H -0.01 0.41 -0.13 -0.55 8.43 8.16 3hdzA1 GLY 632 HA2 0.25 0.07 0.11 -0.51 4.01 3.93 3hdzA1 GLY 632 HA3 0.30 -0.01 0.23 -0.51 4.01 4.01 3hdzA1 LYS 633 H 0.00 0.26 -0.76 -0.55 8.42 7.38 3hdzA1 LYS 633 HA -0.00 0.09 0.29 -0.75 4.32 3.94 3hdzA1 LYS 633 HB2 0.04 0.08 -0.14 -0.04 1.87 1.81 3hdzA1 LYS 633 HB3 0.02 -0.09 0.16 -0.04 1.79 1.83 3hdzA1 LYS 633 HG2 0.00 0.10 0.01 -0.04 1.46 1.53 3hdzA1 LYS 633 HG3 0.04 0.16 -0.25 -0.04 1.46 1.36 3hdzA1 LYS 633 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 3hdzA1 LYS 633 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 3hdzA1 LYS 633 HE2 0.03 0.05 0.03 -0.04 2.99 3.06 3hdzA1 LYS 633 HE3 0.01 -0.06 0.02 -0.04 2.99 2.91 3hdzA1 ILE 634 H 0.05 0.40 -0.14 -0.55 8.25 8.01 3hdzA1 ILE 634 HA 0.08 0.14 0.58 -0.75 4.18 4.23 3hdzA1 ILE 634 HB 0.09 -0.03 -0.23 -0.04 1.89 1.68 3hdzA1 ILE 634 HG12 0.21 0.01 -0.13 -0.04 1.49 1.54 3hdzA1 ILE 634 HG13 0.15 0.17 -0.27 -0.04 1.21 1.22 3hdzA1 ILE 634 HG23 0.23 -0.02 -0.13 -0.04 0.93 0.97 3hdzA1 ILE 634 HD13 0.22 -0.03 -0.13 -0.04 0.88 0.89 3hdzA1 GLN 635 H -0.01 0.52 0.06 -0.55 8.47 8.49 3hdzA1 GLN 635 HA 0.00 -0.01 0.23 -0.75 4.36 3.83 3hdzA1 GLN 635 HB2 -0.07 0.05 0.07 -0.04 2.15 2.15 3hdzA1 GLN 635 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 3hdzA1 GLN 635 HG2 -0.01 0.00 -0.24 -0.04 2.40 2.11 3hdzA1 GLN 635 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.28 3hdzA1 GLN 635 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 3hdzA1 GLN 635 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.54 3hdzA1 ASN 636 H 0.00 0.16 -0.20 -0.55 8.53 7.95 3hdzA1 ASN 636 HA 0.01 0.08 0.35 -0.75 4.76 4.44 3hdzA1 ASN 636 HB2 0.00 0.08 0.02 -0.04 2.88 2.94 3hdzA1 ASN 636 HB3 0.00 -0.01 0.09 -0.04 2.79 2.83 3hdzA1 ASN 636 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3hdzA1 ASN 636 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 3hdzA1 LYS 637 H 0.02 0.41 -0.53 -0.55 8.42 7.77 3hdzA1 LYS 637 HA 0.00 0.07 0.69 -0.75 4.32 4.33 3hdzA1 LYS 637 HB2 0.04 0.15 0.05 -0.04 1.87 2.07 3hdzA1 LYS 637 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.72 3hdzA1 LYS 637 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3hdzA1 LYS 637 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 3hdzA1 LYS 637 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 3hdzA1 LYS 637 HD3 -0.07 -0.08 0.01 -0.04 1.68 1.50 3hdzA1 LYS 637 HE2 0.02 0.15 0.01 -0.04 2.99 3.13 3hdzA1 LYS 637 HE3 -0.00 0.13 -0.05 -0.04 2.99 3.02 3hdzA1 LEU 638 H 0.03 0.54 -0.13 -0.55 8.37 8.26 3hdzA1 LEU 638 HA 0.05 0.10 0.84 -0.75 4.35 4.58 3hdzA1 LEU 638 HB2 0.05 0.10 -0.01 -0.04 1.64 1.74 3hdzA1 LEU 638 HB3 0.06 -0.17 0.03 -0.04 1.64 1.52 3hdzA1 LEU 638 HG 0.11 0.18 -0.18 -0.04 1.64 1.71 3hdzA1 LEU 638 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 3hdzA1 LEU 638 HD23 0.20 0.03 -0.19 -0.04 0.89 0.89 3hdzA1 THR 639 H 0.04 0.05 0.14 -0.55 8.28 7.96 3hdzA1 THR 639 HA 0.04 0.23 0.65 -0.75 4.39 4.56 3hdzA1 THR 639 HB 0.05 -0.04 0.17 -0.04 4.32 4.46 3hdzA1 THR 639 HG23 0.03 0.05 0.05 -0.04 1.22 1.31 3hdzA1 ASP 640 H 0.07 0.19 0.17 -0.55 8.40 8.28 3hdzA1 ASP 640 HA 0.10 0.20 0.44 -0.75 4.63 4.61 3hdzA1 ASP 640 HB2 0.19 -0.08 0.13 -0.04 2.71 2.91 3hdzA1 ASP 640 HB3 0.26 0.08 0.03 -0.04 2.70 3.03 3hdzA1 LEU 641 H 0.11 0.08 -0.10 -0.55 8.37 7.91 3hdzA1 LEU 641 HA -0.04 0.12 0.41 -0.75 4.35 4.09 3hdzA1 LEU 641 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 3hdzA1 LEU 641 HB3 -0.01 0.06 -0.14 -0.04 1.64 1.50 3hdzA1 LEU 641 HG -0.05 0.09 0.04 -0.04 1.64 1.68 3hdzA1 LEU 641 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 3hdzA1 LEU 641 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 3hdzA1 GLU 642 H 0.03 0.04 -0.30 -0.55 8.60 7.83 3hdzA1 GLU 642 HA -0.00 0.07 0.48 -0.75 4.29 4.07 3hdzA1 GLU 642 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 3hdzA1 GLU 642 HB3 0.03 0.08 -0.03 -0.04 1.99 2.02 3hdzA1 GLU 642 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3hdzA1 GLU 642 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 3hdzA1 ILE 643 H 0.04 0.46 -0.26 -0.55 8.25 7.94 3hdzA1 ILE 643 HA 0.00 0.03 0.36 -0.75 4.18 3.82 3hdzA1 ILE 643 HB 0.06 0.11 0.13 -0.04 1.89 2.15 3hdzA1 ILE 643 HG12 0.01 -0.05 -0.04 -0.04 1.49 1.37 3hdzA1 ILE 643 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.13 3hdzA1 ILE 643 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3hdzA1 ILE 643 HD13 0.03 0.04 -0.09 -0.04 0.88 0.82 3hdzA1 LEU 644 H 0.04 0.58 -0.09 -0.55 8.37 8.35 3hdzA1 LEU 644 HA -0.02 0.02 0.39 -0.75 4.35 3.99 3hdzA1 LEU 644 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 3hdzA1 LEU 644 HB3 -0.14 0.05 0.17 -0.04 1.64 1.69 3hdzA1 LEU 644 HG -0.16 -0.02 -0.25 -0.04 1.64 1.18 3hdzA1 LEU 644 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3hdzA1 LEU 644 HD23 -0.84 -0.01 -0.04 -0.04 0.89 -0.04 3hdzA1 ALA 645 H -0.04 0.54 -0.26 -0.55 8.40 8.09 3hdzA1 ALA 645 HA -0.03 0.00 0.33 -0.75 4.34 3.89 3hdzA1 ALA 645 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 3hdzA1 LEU 646 H -0.02 0.60 -0.16 -0.55 8.37 8.24 3hdzA1 LEU 646 HA -0.02 0.01 0.38 -0.75 4.35 3.96 3hdzA1 LEU 646 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 3hdzA1 LEU 646 HB3 -0.04 -0.04 -0.07 -0.04 1.64 1.45 3hdzA1 LEU 646 HG -0.03 0.08 0.02 -0.04 1.64 1.68 3hdzA1 LEU 646 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 3hdzA1 LEU 646 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.72 3hdzA1 LEU 647 H -0.05 0.57 -0.20 -0.55 8.37 8.14 3hdzA1 LEU 647 HA -0.05 0.03 0.42 -0.75 4.35 3.99 3hdzA1 LEU 647 HB2 -0.16 0.04 0.02 -0.04 1.64 1.51 3hdzA1 LEU 647 HB3 -0.28 0.07 0.06 -0.04 1.64 1.44 3hdzA1 LEU 647 HG -0.37 -0.02 -0.23 -0.04 1.64 0.98 3hdzA1 LEU 647 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3hdzA1 LEU 647 HD23 -1.08 0.00 -0.18 -0.04 0.89 -0.41 3hdzA1 ILE 648 H 0.01 0.50 -0.14 -0.55 8.25 8.07 3hdzA1 ILE 648 HA 0.44 0.01 0.41 -0.75 4.18 4.29 3hdzA1 ILE 648 HB 0.07 0.08 0.10 -0.04 1.89 2.10 3hdzA1 ILE 648 HG12 -0.15 -0.05 -0.02 -0.04 1.49 1.23 3hdzA1 ILE 648 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 3hdzA1 ILE 648 HG23 0.30 -0.01 -0.18 -0.04 0.93 1.00 3hdzA1 ILE 648 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 3hdzA1 ALA 649 H 0.08 0.67 -0.18 -0.55 8.40 8.43 3hdzA1 ALA 649 HA 0.16 -0.01 0.34 -0.75 4.34 4.08 3hdzA1 ALA 649 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 3hdzA1 ALA 650 H 0.05 0.72 -0.14 -0.55 8.40 8.49 3hdzA1 ALA 650 HA -0.01 -0.00 0.31 -0.75 4.34 3.88 3hdzA1 ALA 650 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.31 3hdzA1 LEU 651 H 0.20 0.48 -0.26 -0.55 8.37 8.23 3hdzA1 LEU 651 HA 0.12 0.02 0.29 -0.75 4.35 4.03 3hdzA1 LEU 651 HB2 0.48 0.12 0.08 -0.04 1.64 2.28 3hdzA1 LEU 651 HB3 0.36 -0.08 -0.04 -0.04 1.64 1.84 3hdzA1 LEU 651 HG 0.19 0.06 0.04 -0.04 1.64 1.89 3hdzA1 LEU 651 HD13 0.63 -0.02 -0.08 -0.04 0.93 1.42 3hdzA1 LEU 651 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.02 3hdzA1 SER 652 H 0.26 0.44 -0.33 -0.55 8.46 8.28 3hdzA1 SER 652 HA 0.17 0.07 0.60 -0.75 4.49 4.58 3hdzA1 SER 652 HB2 0.22 0.06 0.01 -0.04 3.95 4.20 3hdzA1 SER 652 HB3 0.14 -0.09 0.10 -0.04 3.93 4.04 3hdzA1 HIS 653 H 0.26 0.37 -0.28 -0.55 8.41 8.23 3hdzA1 HIS 653 HA 0.08 0.00 -0.01 -0.75 4.63 3.94 3hdzA1 HIS 653 HB2 0.04 -0.07 0.08 -0.04 3.26 3.28 3hdzA1 HIS 653 HB3 0.04 0.31 0.05 -0.04 3.20 3.55 3hdzA1 HIS 653 HD2 0.08 -0.07 -0.17 -0.04 6.97 6.77 3hdzA1 HIS 653 HE1 -0.42 -0.00 -0.05 -0.04 7.75 7.23 3hdzA1 ASP 654 H -0.26 0.14 -0.37 -0.55 8.40 7.37 3hdzA1 ASP 654 HA -1.41 0.17 0.80 -0.75 4.63 3.43 3hdzA1 ASP 654 HB2 -0.15 0.02 -0.05 -0.04 2.71 2.49 3hdzA1 ASP 654 HB3 0.06 -0.07 0.12 -0.04 2.70 2.76 3hdzA1 LEU 655 H -0.24 0.47 -0.12 -0.55 8.37 7.93 3hdzA1 LEU 655 HA -1.10 -0.02 0.22 -0.75 4.35 2.69 3hdzA1 LEU 655 HB2 -0.13 0.08 0.17 -0.04 1.64 1.72 3hdzA1 LEU 655 HB3 -0.25 0.01 -0.05 -0.04 1.64 1.30 3hdzA1 LEU 655 HG -0.17 -0.03 0.08 -0.04 1.64 1.48 3hdzA1 LEU 655 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 3hdzA1 LEU 655 HD23 -0.44 -0.03 -0.04 -0.04 0.89 0.34 3hdzA1 ASP 656 H -0.38 0.38 0.34 -0.55 8.40 8.19 3hdzA1 ASP 656 HA -0.00 0.04 0.40 -0.75 4.63 4.31 3hdzA1 ASP 656 HB2 -0.05 0.01 -0.05 -0.04 2.71 2.59 3hdzA1 ASP 656 HB3 0.07 0.10 0.04 -0.04 2.70 2.87 3hdzA1 HIS 657 H 0.15 0.27 -0.07 -0.55 8.41 8.22 3hdzA1 HIS 657 HA 0.26 0.05 0.46 -0.75 4.63 4.64 3hdzA1 HIS 657 HB2 0.05 0.35 0.19 -0.04 3.26 3.82 3hdzA1 HIS 657 HB3 0.13 0.05 0.21 -0.04 3.20 3.55 3hdzA1 HIS 657 HD2 -0.18 0.08 0.05 -0.04 6.97 6.88 3hdzA1 HIS 657 HE1 -0.10 0.01 -0.09 -0.04 7.75 7.52 3hdzA1 PRO 658 HA 0.10 0.17 0.53 -0.51 4.44 4.74 3hdzA1 PRO 658 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 3hdzA1 PRO 658 HB3 0.03 0.09 0.13 -0.04 2.02 2.22 3hdzA1 PRO 658 HG2 0.01 -0.09 0.07 -0.04 2.03 1.98 3hdzA1 PRO 658 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 3hdzA1 PRO 658 HD2 -0.39 0.02 0.27 -0.04 3.68 3.54 3hdzA1 PRO 658 HD3 -0.03 0.31 0.29 -0.04 3.65 4.17 3hdzA1 GLY 659 H 0.66 0.09 -0.29 -0.55 8.43 8.34 3hdzA1 GLY 659 HA2 0.16 -0.06 0.27 -0.51 4.01 3.87 3hdzA1 GLY 659 HA3 0.09 0.12 0.56 -0.51 4.01 4.27 3hdzA1 VAL 660 H 0.14 0.16 -0.12 -0.55 8.24 7.86 3hdzA1 VAL 660 HA -0.02 0.18 0.74 -0.75 4.13 4.27 3hdzA1 VAL 660 HB -0.42 -0.12 0.05 -0.04 2.12 1.60 3hdzA1 VAL 660 HG13 -0.58 0.04 -0.16 -0.04 0.97 0.24 3hdzA1 VAL 660 HG23 0.03 0.01 -0.18 -0.04 0.95 0.78 3hdzA1 SER 661 H 0.12 0.12 0.14 -0.55 8.46 8.29 3hdzA1 SER 661 HA 0.16 0.19 0.35 -0.75 4.49 4.44 3hdzA1 SER 661 HB2 0.14 -0.04 0.17 -0.04 3.95 4.17 3hdzA1 SER 661 HB3 0.18 0.15 0.09 -0.04 3.93 4.31 3hdzA1 ASN 662 H 0.10 0.20 0.19 -0.55 8.53 8.48 3hdzA1 ASN 662 HA 0.07 0.08 0.50 -0.75 4.76 4.65 3hdzA1 ASN 662 HB2 0.08 0.02 0.20 -0.04 2.88 3.14 3hdzA1 ASN 662 HB3 0.06 0.12 0.04 -0.04 2.79 2.97 3hdzA1 ASN 662 HD21 0.05 0.02 0.06 -0.04 7.03 7.12 3hdzA1 ASN 662 HD22 0.07 0.07 0.11 -0.04 7.74 7.95 3hdzA1 GLN 663 H 0.10 0.07 -0.09 -0.55 8.47 8.00 3hdzA1 GLN 663 HA 0.05 0.14 0.37 -0.75 4.36 4.17 3hdzA1 GLN 663 HB2 0.09 -0.07 0.08 -0.04 2.15 2.21 3hdzA1 GLN 663 HB3 0.06 0.12 0.01 -0.04 2.02 2.17 3hdzA1 GLN 663 HG2 0.04 0.09 0.03 -0.04 2.40 2.53 3hdzA1 GLN 663 HG3 0.05 0.06 0.04 -0.04 2.39 2.50 3hdzA1 GLN 663 HE21 0.06 -0.02 0.04 -0.04 6.97 7.01 3hdzA1 GLN 663 HE22 0.04 0.10 0.03 -0.04 7.69 7.82 3hdzA1 PHE 664 H 0.24 -0.02 -0.32 -0.55 8.34 7.69 3hdzA1 PHE 664 HA 0.03 0.12 0.36 -0.75 4.62 4.37 3hdzA1 PHE 664 HB2 0.05 -0.08 0.09 -0.04 3.15 3.17 3hdzA1 PHE 664 HB3 0.05 0.09 0.05 -0.04 3.06 3.21 3hdzA1 PHE 664 HD2 0.04 -0.02 -0.19 -0.04 7.28 7.07 3hdzA1 PHE 664 HE2 0.03 0.03 -0.15 -0.04 7.38 7.25 3hdzA1 PHE 664 HZ 0.03 0.06 -0.07 -0.04 7.32 7.30 3hdzA1 LEU 665 H 0.20 0.42 -0.19 -0.55 8.37 8.25 3hdzA1 LEU 665 HA 0.09 0.08 0.35 -0.75 4.35 4.12 3hdzA1 LEU 665 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 3hdzA1 LEU 665 HB3 0.04 -0.12 -0.02 -0.04 1.64 1.50 3hdzA1 LEU 665 HG 0.13 0.16 -0.09 -0.04 1.64 1.80 3hdzA1 LEU 665 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 3hdzA1 LEU 665 HD23 0.12 0.00 -0.05 -0.04 0.89 0.92 3hdzA1 ILE 666 H 0.03 0.50 -0.19 -0.55 8.25 8.04 3hdzA1 ILE 666 HA -0.01 -0.01 0.46 -0.75 4.18 3.86 3hdzA1 ILE 666 HB 0.01 0.10 0.19 -0.04 1.89 2.15 3hdzA1 ILE 666 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 3hdzA1 ILE 666 HG13 0.04 -0.02 0.05 -0.04 1.21 1.23 3hdzA1 ILE 666 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 3hdzA1 ILE 666 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 3hdzA1 ASN 667 H -0.07 0.47 -0.11 -0.55 8.53 8.28 3hdzA1 ASN 667 HA -0.07 0.07 0.38 -0.75 4.76 4.39 3hdzA1 ASN 667 HB2 -0.19 0.00 0.10 -0.04 2.88 2.75 3hdzA1 ASN 667 HB3 -0.12 0.02 0.06 -0.04 2.79 2.70 3hdzA1 ASN 667 HD21 0.00 -0.09 -0.05 -0.04 7.03 6.86 3hdzA1 ASN 667 HD22 -0.01 -0.06 -0.12 -0.04 7.74 7.50 3hdzA1 THR 668 H -0.21 0.30 -0.37 -0.55 8.28 7.44 3hdzA1 THR 668 HA -0.17 0.23 0.81 -0.75 4.39 4.50 3hdzA1 THR 668 HB -0.16 -0.02 0.14 -0.04 4.32 4.24 3hdzA1 THR 668 HG23 -0.77 0.00 -0.10 -0.04 1.22 0.31 3hdzA1 ASN 669 H -0.08 0.33 -0.39 -0.55 8.53 7.84 3hdzA1 ASN 669 HA -0.04 0.06 0.28 -0.75 4.76 4.30 3hdzA1 ASN 669 HB2 -0.04 0.12 -0.17 -0.04 2.88 2.75 3hdzA1 ASN 669 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.74 3hdzA1 ASN 669 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 3hdzA1 ASN 669 HD22 -0.04 0.01 -0.15 -0.04 7.74 7.51 3hdzA1 SER 670 H -0.03 0.56 -0.03 -0.55 8.46 8.42 3hdzA1 SER 670 HA -0.02 0.10 0.44 -0.75 4.49 4.26 3hdzA1 SER 670 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 3hdzA1 SER 670 HB3 0.00 -0.09 0.06 -0.04 3.93 3.86 3hdzA1 GLU 671 H -0.03 0.23 0.24 -0.55 8.60 8.48 3hdzA1 GLU 671 HA -0.06 0.13 0.54 -0.75 4.29 4.14 3hdzA1 GLU 671 HB2 -0.04 0.10 0.19 -0.04 2.09 2.30 3hdzA1 GLU 671 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 3hdzA1 GLU 671 HG2 -0.08 -0.02 -0.11 -0.04 2.34 2.09 3hdzA1 GLU 671 HG3 -0.06 0.03 0.07 -0.04 2.34 2.34 3hdzA1 LEU 672 H -0.05 0.10 -0.19 -0.55 8.37 7.69 3hdzA1 LEU 672 HA -0.13 0.14 0.40 -0.75 4.35 4.00 3hdzA1 LEU 672 HB2 0.01 -0.08 -0.02 -0.04 1.64 1.51 3hdzA1 LEU 672 HB3 0.19 0.05 -0.11 -0.04 1.64 1.73 3hdzA1 LEU 672 HG -0.00 0.07 -0.01 -0.04 1.64 1.66 3hdzA1 LEU 672 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 3hdzA1 LEU 672 HD23 -0.31 0.02 -0.03 -0.04 0.89 0.53 3hdzA1 ALA 673 H -0.00 0.16 -0.35 -0.55 8.40 7.66 3hdzA1 ALA 673 HA 0.07 -0.05 0.31 -0.75 4.34 3.92 3hdzA1 ALA 673 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 3hdzA1 LEU 674 H -0.05 0.38 -0.31 -0.55 8.37 7.85 3hdzA1 LEU 674 HA -0.04 0.04 0.43 -0.75 4.35 4.02 3hdzA1 LEU 674 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 3hdzA1 LEU 674 HB3 -0.08 0.10 0.12 -0.04 1.64 1.73 3hdzA1 LEU 674 HG -0.05 -0.00 -0.06 -0.04 1.64 1.49 3hdzA1 LEU 674 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 3hdzA1 LEU 674 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3hdzA1 MET 675 H -0.20 0.58 -0.07 -0.55 8.47 8.23 3hdzA1 MET 675 HA -0.23 0.02 0.38 -0.75 4.52 3.93 3hdzA1 MET 675 HB2 -0.83 0.04 0.17 -0.04 2.15 1.49 3hdzA1 MET 675 HB3 -0.83 -0.03 0.01 -0.04 2.03 1.14 3hdzA1 MET 675 HG2 -0.22 -0.03 0.03 -0.04 2.63 2.37 3hdzA1 MET 675 HG3 -0.20 0.11 0.09 -0.04 2.56 2.52 3hdzA1 MET 675 HE3 -0.10 0.00 -0.04 -0.04 2.10 1.92 3hdzA1 TYR 676 H -0.16 0.32 -0.42 -0.55 8.29 7.48 3hdzA1 TYR 676 HA -0.14 0.20 0.63 -0.75 4.56 4.50 3hdzA1 TYR 676 HB2 -0.04 -0.12 0.01 -0.04 3.06 2.87 3hdzA1 TYR 676 HB3 -0.25 0.07 0.10 -0.04 2.98 2.86 3hdzA1 TYR 676 HD2 -0.11 0.00 -0.09 -0.04 7.15 6.91 3hdzA1 TYR 676 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.76 3hdzA1 ASN 677 H -0.03 0.42 -0.41 -0.55 8.53 7.96 3hdzA1 ASN 677 HA -0.00 0.09 0.34 -0.75 4.76 4.43 3hdzA1 ASN 677 HB2 0.00 -0.05 0.18 -0.04 2.88 2.97 3hdzA1 ASN 677 HB3 -0.01 0.06 0.06 -0.04 2.79 2.85 3hdzA1 ASN 677 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 3hdzA1 ASN 677 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 3hdzA1 ASP 678 H 0.04 0.44 -0.18 -0.55 8.40 8.15 3hdzA1 ASP 678 HA 0.05 -0.13 0.23 -0.75 4.63 4.03 3hdzA1 ASP 678 HB2 0.02 0.25 -0.15 -0.04 2.71 2.80 3hdzA1 ASP 678 HB3 0.03 -0.10 0.15 -0.04 2.70 2.73 3hdzA1 GLU 679 H 0.08 0.63 -0.44 -0.55 8.60 8.31 3hdzA1 GLU 679 HA 0.07 0.04 0.86 -0.75 4.29 4.51 3hdzA1 GLU 679 HB2 0.06 0.20 0.10 -0.04 2.09 2.41 3hdzA1 GLU 679 HB3 0.09 -0.07 -0.03 -0.04 1.99 1.95 3hdzA1 GLU 679 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.23 3hdzA1 GLU 679 HG3 0.04 0.28 -0.08 -0.04 2.34 2.54 3hdzA1 SER 680 H 0.08 0.15 0.13 -0.55 8.46 8.28 3hdzA1 SER 680 HA 0.06 -0.09 0.36 -0.75 4.49 4.06 3hdzA1 SER 680 HB2 0.09 0.20 -0.10 -0.04 3.95 4.10 3hdzA1 SER 680 HB3 -0.05 -0.04 0.19 -0.04 3.93 3.99 3hdzA1 VAL 681 H 0.08 0.06 -0.26 -0.55 8.24 7.57 3hdzA1 VAL 681 HA 0.14 0.25 0.08 -0.75 4.13 3.85 3hdzA1 VAL 681 HB 0.06 -0.14 0.04 -0.04 2.12 2.04 3hdzA1 VAL 681 HG13 0.13 0.04 -0.41 -0.04 0.97 0.69 3hdzA1 VAL 681 HG23 0.10 0.04 -0.23 -0.04 0.95 0.81 3hdzA1 LEU 681 H -0.02 0.00 -0.04 -0.55 8.37 7.76 3hdzA1 LEU 681 HA -0.23 0.12 0.40 -0.75 4.35 3.89 3hdzA1 LEU 681 HB2 -0.06 -0.11 0.07 -0.04 1.64 1.50 3hdzA1 LEU 681 HB3 -0.27 0.15 -0.04 -0.04 1.64 1.44 3hdzA1 LEU 681 HG -0.07 -0.12 -0.01 -0.04 1.64 1.40 3hdzA1 LEU 681 HD13 -0.03 0.02 0.06 -0.04 0.93 0.93 3hdzA1 LEU 681 HD23 -0.37 0.05 0.05 -0.04 0.89 0.58 3hdzA1 GLU 682 H -0.08 -0.01 -0.42 -0.55 8.60 7.55 3hdzA1 GLU 682 HA 0.07 0.16 0.26 -0.75 4.29 4.03 3hdzA1 GLU 682 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 3hdzA1 GLU 682 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.94 3hdzA1 GLU 682 HG2 0.07 0.07 -0.01 -0.04 2.34 2.42 3hdzA1 GLU 682 HG3 0.22 0.14 -0.07 -0.04 2.34 2.59 3hdzA1 HIS 683 H -0.16 0.62 -0.02 -0.55 8.41 8.31 3hdzA1 HIS 683 HA -0.12 0.03 0.59 -0.75 4.63 4.37 3hdzA1 HIS 683 HB2 -0.94 0.11 0.14 -0.04 3.26 2.53 3hdzA1 HIS 683 HB3 -1.33 -0.04 0.01 -0.04 3.20 1.79 3hdzA1 HIS 683 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.85 3hdzA1 HIS 683 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.57 3hdzA1 HIS 684 H -0.14 0.39 -0.26 -0.55 8.41 7.86 3hdzA1 HIS 684 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 3hdzA1 HIS 684 HB2 -0.02 -0.08 0.09 -0.04 3.26 3.22 3hdzA1 HIS 684 HB3 -0.29 0.18 0.17 -0.04 3.20 3.21 3hdzA1 HIS 684 HD2 -0.07 0.11 -0.09 -0.04 6.97 6.87 3hdzA1 HIS 684 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 3hdzA1 HIS 685 H -0.29 0.49 -0.05 -0.55 8.41 8.01 3hdzA1 HIS 685 HA -0.16 0.13 0.38 -0.75 4.63 4.22 3hdzA1 HIS 685 HB2 0.03 0.05 0.06 -0.04 3.26 3.36 3hdzA1 HIS 685 HB3 0.01 -0.02 -0.17 -0.04 3.20 2.97 3hdzA1 HIS 685 HD2 0.05 -0.04 -0.08 -0.04 6.97 6.85 3hdzA1 HIS 685 HE1 -0.14 -0.10 -0.17 -0.04 7.75 7.30 3hdzA1 PHE 686 H 0.15 0.55 -0.22 -0.55 8.34 8.27 3hdzA1 PHE 686 HA 0.02 0.01 0.48 -0.75 4.62 4.38 3hdzA1 PHE 686 HB2 -0.05 0.03 0.10 -0.04 3.15 3.19 3hdzA1 PHE 686 HB3 -0.06 0.12 0.17 -0.04 3.06 3.24 3hdzA1 PHE 686 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 3hdzA1 PHE 686 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.30 3hdzA1 PHE 686 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.24 3hdzA1 ASP 687 H -0.01 0.60 -0.11 -0.55 8.40 8.34 3hdzA1 ASP 687 HA -0.20 -0.03 0.40 -0.75 4.63 4.04 3hdzA1 ASP 687 HB2 0.08 0.03 0.11 -0.04 2.71 2.90 3hdzA1 ASP 687 HB3 -0.06 0.19 0.17 -0.04 2.70 2.96 3hdzA1 GLN 688 H -0.20 0.62 -0.18 -0.55 8.47 8.16 3hdzA1 GLN 688 HA -0.12 -0.03 0.43 -0.75 4.36 3.89 3hdzA1 GLN 688 HB2 -0.18 0.17 0.12 -0.04 2.15 2.22 3hdzA1 GLN 688 HB3 -0.16 -0.06 -0.05 -0.04 2.02 1.71 3hdzA1 GLN 688 HG2 -0.59 0.06 0.02 -0.04 2.40 1.86 3hdzA1 GLN 688 HG3 -0.42 0.09 -0.16 -0.04 2.39 1.86 3hdzA1 GLN 688 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 3hdzA1 GLN 688 HE22 -0.07 -0.02 -0.06 -0.04 7.69 7.49 3hdzA1 CYS 689 H -0.06 0.61 -0.16 -0.55 8.50 8.34 3hdzA1 CYS 689 HA 0.05 -0.01 0.44 -0.75 4.58 4.31 3hdzA1 CYS 689 HB2 0.11 0.14 0.11 -0.04 2.97 3.28 3hdzA1 CYS 689 HB3 0.01 0.11 0.19 -0.04 2.97 3.24 3hdzA1 LEU 690 H -0.26 0.65 -0.11 -0.55 8.37 8.10 3hdzA1 LEU 690 HA -0.06 -0.04 0.40 -0.75 4.35 3.90 3hdzA1 LEU 690 HB2 -0.36 0.20 0.16 -0.04 1.64 1.60 3hdzA1 LEU 690 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.36 3hdzA1 LEU 690 HG -0.13 -0.05 -0.02 -0.04 1.64 1.40 3hdzA1 LEU 690 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.61 3hdzA1 LEU 690 HD23 -0.64 0.00 -0.06 -0.04 0.89 0.15 3hdzA1 MET 691 H -0.08 0.56 -0.17 -0.55 8.47 8.23 3hdzA1 MET 691 HA -0.01 -0.02 0.32 -0.75 4.52 4.05 3hdzA1 MET 691 HB2 -0.04 0.04 0.10 -0.04 2.15 2.20 3hdzA1 MET 691 HB3 -0.05 0.13 0.16 -0.04 2.03 2.23 3hdzA1 MET 691 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.53 3hdzA1 MET 691 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.44 3hdzA1 MET 691 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 3hdzA1 ILE 692 H 0.01 0.55 -0.21 -0.55 8.25 8.04 3hdzA1 ILE 692 HA 0.02 0.02 0.45 -0.75 4.18 3.92 3hdzA1 ILE 692 HB 0.05 0.11 0.11 -0.04 1.89 2.12 3hdzA1 ILE 692 HG12 -0.09 -0.06 -0.05 -0.04 1.49 1.26 3hdzA1 ILE 692 HG13 -0.06 0.14 0.04 -0.04 1.21 1.28 3hdzA1 ILE 692 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.65 3hdzA1 ILE 692 HD13 -0.18 -0.02 -0.15 -0.04 0.88 0.48 3hdzA1 LEU 693 H 0.16 0.56 -0.08 -0.55 8.37 8.47 3hdzA1 LEU 693 HA 0.24 0.02 0.41 -0.75 4.35 4.28 3hdzA1 LEU 693 HB2 0.10 0.13 0.12 -0.04 1.64 1.96 3hdzA1 LEU 693 HB3 0.11 -0.13 -0.02 -0.04 1.64 1.56 3hdzA1 LEU 693 HG 0.33 0.17 0.04 -0.04 1.64 2.14 3hdzA1 LEU 693 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.82 3hdzA1 LEU 693 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.77 3hdzA1 ASN 694 H 0.07 0.45 -0.45 -0.55 8.53 8.05 3hdzA1 ASN 694 HA 0.04 0.04 0.68 -0.75 4.76 4.77 3hdzA1 ASN 694 HB2 0.03 0.12 0.01 -0.04 2.88 3.00 3hdzA1 ASN 694 HB3 0.02 -0.09 0.04 -0.04 2.79 2.72 3hdzA1 ASN 694 HD21 0.05 -0.10 -0.09 -0.04 7.03 6.85 3hdzA1 ASN 694 HD22 0.01 0.04 -0.19 -0.04 7.74 7.56 3hdzA1 SER 695 H 0.06 0.32 -0.36 -0.55 8.46 7.94 3hdzA1 SER 695 HA 0.02 0.04 0.44 -0.75 4.49 4.24 3hdzA1 SER 695 HB2 0.05 0.14 0.15 -0.04 3.95 4.25 3hdzA1 SER 695 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 3hdzA1 PRO 696 HA 0.01 -0.02 0.47 -0.51 4.44 4.38 3hdzA1 PRO 696 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 3hdzA1 PRO 696 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 3hdzA1 PRO 696 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 3hdzA1 PRO 696 HG3 0.00 0.05 0.12 -0.04 2.03 2.17 3hdzA1 PRO 696 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3hdzA1 PRO 696 HD3 0.01 0.23 0.26 -0.04 3.65 4.11 3hdzA1 GLY 697 H 0.01 0.11 0.19 -0.55 8.43 8.19 3hdzA1 GLY 697 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 3hdzA1 GLY 697 HA3 0.01 0.13 0.46 -0.51 4.01 4.10 3hdzA1 ASN 698 H 0.05 0.59 -0.36 -0.55 8.53 8.26 3hdzA1 ASN 698 HA 0.13 0.14 0.82 -0.75 4.76 5.09 3hdzA1 ASN 698 HB2 0.13 0.29 0.01 -0.04 2.88 3.27 3hdzA1 ASN 698 HB3 0.33 -0.08 0.12 -0.04 2.79 3.12 3hdzA1 ASN 698 HD21 0.01 -0.07 -0.16 -0.04 7.03 6.76 3hdzA1 ASN 698 HD22 0.03 0.26 -0.40 -0.04 7.74 7.59 3hdzA1 GLN 699 H 0.02 -0.00 -0.16 -0.55 8.47 7.79 3hdzA1 GLN 699 HA 0.02 0.38 0.37 -0.75 4.36 4.38 3hdzA1 GLN 699 HB2 -0.01 -0.10 0.17 -0.04 2.15 2.18 3hdzA1 GLN 699 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 3hdzA1 GLN 699 HG2 0.03 0.30 -0.04 -0.04 2.40 2.65 3hdzA1 GLN 699 HG3 0.03 0.05 -0.16 -0.04 2.39 2.26 3hdzA1 GLN 699 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3hdzA1 GLN 699 HE22 0.01 -0.21 -0.03 -0.04 7.69 7.41 3hdzA1 ILE 700 H -0.19 0.58 0.31 -0.55 8.25 8.41 3hdzA1 ILE 700 HA -0.13 0.01 0.28 -0.75 4.18 3.59 3hdzA1 ILE 700 HB -0.37 -0.03 0.05 -0.04 1.89 1.50 3hdzA1 ILE 700 HG12 -1.02 0.16 0.09 -0.04 1.49 0.68 3hdzA1 ILE 700 HG13 -0.47 -0.02 -0.15 -0.04 1.21 0.53 3hdzA1 ILE 700 HG23 -0.34 0.03 -0.13 -0.04 0.93 0.45 3hdzA1 ILE 700 HD13 -1.35 -0.01 -0.06 -0.04 0.88 -0.57 3hdzA1 LEU 701 H -0.07 0.15 -0.33 -0.55 8.37 7.58 3hdzA1 LEU 701 HA -0.04 0.21 0.85 -0.75 4.35 4.62 3hdzA1 LEU 701 HB2 0.17 0.07 -0.01 -0.04 1.64 1.83 3hdzA1 LEU 701 HB3 0.19 -0.04 0.12 -0.04 1.64 1.87 3hdzA1 LEU 701 HG -0.11 -0.02 -0.13 -0.04 1.64 1.33 3hdzA1 LEU 701 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 3hdzA1 LEU 701 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 3hdzA1 SER 702 H -0.03 0.49 -0.23 -0.55 8.46 8.14 3hdzA1 SER 702 HA -0.09 0.06 0.31 -0.75 4.49 4.02 3hdzA1 SER 702 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 3hdzA1 SER 702 HB3 -0.03 0.00 0.15 -0.04 3.93 4.01 3hdzA1 GLY 703 H 0.01 0.11 -0.46 -0.55 8.43 7.54 3hdzA1 GLY 703 HA2 0.02 0.05 0.47 -0.51 4.01 4.03 3hdzA1 GLY 703 HA3 0.06 0.21 0.22 -0.51 4.01 3.99 3hdzA1 LEU 704 H 0.04 0.35 -0.30 -0.55 8.37 7.91 3hdzA1 LEU 704 HA 0.14 0.01 0.43 -0.75 4.35 4.17 3hdzA1 LEU 704 HB2 0.12 0.21 0.09 -0.04 1.64 2.01 3hdzA1 LEU 704 HB3 0.11 -0.09 -0.08 -0.04 1.64 1.54 3hdzA1 LEU 704 HG -0.10 0.04 -0.01 -0.04 1.64 1.54 3hdzA1 LEU 704 HD13 -0.13 -0.01 -0.17 -0.04 0.93 0.59 3hdzA1 LEU 704 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.69 3hdzA1 SER 705 H 0.09 0.05 0.18 -0.55 8.46 8.24 3hdzA1 SER 705 HA 0.03 0.22 0.58 -0.75 4.49 4.56 3hdzA1 SER 705 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 3hdzA1 SER 705 HB3 0.06 0.15 0.17 -0.04 3.93 4.27 3hdzA1 ILE 706 H 0.03 0.18 0.17 -0.55 8.25 8.09 3hdzA1 ILE 706 HA 0.06 0.17 0.29 -0.75 4.18 3.94 3hdzA1 ILE 706 HB 0.03 -0.04 0.15 -0.04 1.89 1.99 3hdzA1 ILE 706 HG12 -0.01 0.07 0.05 -0.04 1.49 1.56 3hdzA1 ILE 706 HG13 0.00 -0.01 0.12 -0.04 1.21 1.28 3hdzA1 ILE 706 HG23 0.05 0.02 -0.05 -0.04 0.93 0.90 3hdzA1 ILE 706 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 3hdzA1 GLU 707 H 0.05 0.08 -0.11 -0.55 8.60 8.07 3hdzA1 GLU 707 HA 0.05 0.14 0.45 -0.75 4.29 4.18 3hdzA1 GLU 707 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 3hdzA1 GLU 707 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 3hdzA1 GLU 707 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 3hdzA1 GLU 707 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 3hdzA1 GLU 708 H 0.07 0.05 -0.22 -0.55 8.60 7.96 3hdzA1 GLU 708 HA 0.04 0.05 0.52 -0.75 4.29 4.14 3hdzA1 GLU 708 HB2 0.09 -0.02 0.12 -0.04 2.09 2.24 3hdzA1 GLU 708 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 3hdzA1 GLU 708 HG2 0.08 0.00 0.03 -0.04 2.34 2.40 3hdzA1 GLU 708 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 3hdzA1 TYR 709 H 0.16 0.64 -0.28 -0.55 8.29 8.26 3hdzA1 TYR 709 HA -0.04 0.02 0.36 -0.75 4.56 4.14 3hdzA1 TYR 709 HB2 -0.01 0.13 -0.05 -0.04 3.06 3.09 3hdzA1 TYR 709 HB3 -0.00 0.07 0.08 -0.04 2.98 3.09 3hdzA1 TYR 709 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.04 3hdzA1 TYR 709 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 3hdzA1 LYS 710 H 0.13 0.52 -0.08 -0.55 8.42 8.44 3hdzA1 LYS 710 HA -0.04 0.03 0.39 -0.75 4.32 3.95 3hdzA1 LYS 710 HB2 0.08 0.06 0.13 -0.04 1.87 2.10 3hdzA1 LYS 710 HB3 0.04 0.06 0.14 -0.04 1.79 2.00 3hdzA1 LYS 710 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 3hdzA1 LYS 710 HG3 0.03 -0.01 0.02 -0.04 1.46 1.45 3hdzA1 LYS 710 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 3hdzA1 LYS 710 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3hdzA1 LYS 710 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 3hdzA1 LYS 710 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3hdzA1 THR 711 H 0.00 0.48 -0.24 -0.55 8.28 7.97 3hdzA1 THR 711 HA -0.02 0.01 0.34 -0.75 4.39 3.97 3hdzA1 THR 711 HB -0.00 0.07 0.16 -0.04 4.32 4.51 3hdzA1 THR 711 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.05 3hdzA1 THR 712 H -0.08 0.60 -0.15 -0.55 8.28 8.09 3hdzA1 THR 712 HA -0.08 -0.02 0.34 -0.75 4.39 3.88 3hdzA1 THR 712 HB -0.18 0.12 0.15 -0.04 4.32 4.36 3hdzA1 THR 712 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.93 3hdzA1 LEU 713 H -0.24 0.68 -0.05 -0.55 8.37 8.20 3hdzA1 LEU 713 HA -0.06 -0.00 0.38 -0.75 4.35 3.91 3hdzA1 LEU 713 HB2 -0.33 0.16 0.12 -0.04 1.64 1.55 3hdzA1 LEU 713 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.49 3hdzA1 LEU 713 HG -0.30 0.01 -0.03 -0.04 1.64 1.27 3hdzA1 LEU 713 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 3hdzA1 LEU 713 HD23 -0.57 0.00 -0.06 -0.04 0.89 0.22 3hdzA1 LYS 714 H -0.06 0.48 -0.28 -0.55 8.42 8.00 3hdzA1 LYS 714 HA -0.05 0.01 0.44 -0.75 4.32 3.97 3hdzA1 LYS 714 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 3hdzA1 LYS 714 HB3 -0.03 0.12 0.12 -0.04 1.79 1.96 3hdzA1 LYS 714 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.22 3hdzA1 LYS 714 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3hdzA1 LYS 714 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 3hdzA1 LYS 714 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3hdzA1 LYS 714 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3hdzA1 LYS 714 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3hdzA1 ILE 715 H -0.05 0.48 -0.10 -0.55 8.25 8.04 3hdzA1 ILE 715 HA -0.05 -0.00 0.42 -0.75 4.18 3.80 3hdzA1 ILE 715 HB -0.04 0.12 0.13 -0.04 1.89 2.06 3hdzA1 ILE 715 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.37 3hdzA1 ILE 715 HG13 -0.03 0.15 0.07 -0.04 1.21 1.36 3hdzA1 ILE 715 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3hdzA1 ILE 715 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 3hdzA1 ILE 716 H -0.03 0.62 -0.11 -0.55 8.25 8.19 3hdzA1 ILE 716 HA 0.01 0.03 0.37 -0.75 4.18 3.83 3hdzA1 ILE 716 HB 0.09 0.11 0.14 -0.04 1.89 2.19 3hdzA1 ILE 716 HG12 0.05 0.05 0.05 -0.04 1.49 1.60 3hdzA1 ILE 716 HG13 -0.01 0.04 0.05 -0.04 1.21 1.26 3hdzA1 ILE 716 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.92 3hdzA1 ILE 716 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3hdzA1 LYS 717 H -0.11 0.61 -0.09 -0.55 8.42 8.28 3hdzA1 LYS 717 HA -0.93 -0.00 0.39 -0.75 4.32 3.02 3hdzA1 LYS 717 HB2 -0.77 0.04 0.12 -0.04 1.87 1.22 3hdzA1 LYS 717 HB3 -0.30 0.13 0.16 -0.04 1.79 1.73 3hdzA1 LYS 717 HG2 -0.44 -0.04 -0.27 -0.04 1.46 0.68 3hdzA1 LYS 717 HG3 -1.11 -0.03 -0.01 -0.04 1.46 0.28 3hdzA1 LYS 717 HD2 -0.18 -0.00 -0.02 -0.04 1.69 1.44 3hdzA1 LYS 717 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.48 3hdzA1 LYS 717 HE2 -0.11 -0.02 -0.07 -0.04 2.99 2.75 3hdzA1 LYS 717 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.84 3hdzA1 GLN 718 H -0.16 0.53 -0.14 -0.55 8.47 8.16 3hdzA1 GLN 718 HA -0.14 -0.02 0.36 -0.75 4.36 3.81 3hdzA1 GLN 718 HB2 -0.08 0.10 0.11 -0.04 2.15 2.25 3hdzA1 GLN 718 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.83 3hdzA1 GLN 718 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.23 3hdzA1 GLN 718 HG3 -0.10 0.15 0.08 -0.04 2.39 2.49 3hdzA1 GLN 718 HE21 -0.03 -0.07 -0.07 -0.04 6.97 6.76 3hdzA1 GLN 718 HE22 -0.05 0.07 -0.03 -0.04 7.69 7.64 3hdzA1 ALA 719 H -0.08 0.64 -0.20 -0.55 8.40 8.21 3hdzA1 ALA 719 HA -0.08 -0.00 0.36 -0.75 4.34 3.86 3hdzA1 ALA 719 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3hdzA1 ILE 720 H -0.05 0.68 -0.07 -0.55 8.25 8.26 3hdzA1 ILE 720 HA 0.07 0.05 0.42 -0.75 4.18 3.96 3hdzA1 ILE 720 HB 0.00 0.06 0.12 -0.04 1.89 2.02 3hdzA1 ILE 720 HG12 0.16 0.02 -0.05 -0.04 1.49 1.58 3hdzA1 ILE 720 HG13 0.11 0.12 0.03 -0.04 1.21 1.42 3hdzA1 ILE 720 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.91 3hdzA1 ILE 720 HD13 0.27 -0.01 -0.19 -0.04 0.88 0.90 3hdzA1 LEU 721 H -0.15 0.67 -0.06 -0.55 8.37 8.29 3hdzA1 LEU 721 HA -0.12 -0.07 0.37 -0.75 4.35 3.77 3hdzA1 LEU 721 HB2 -0.16 0.12 0.11 -0.04 1.64 1.67 3hdzA1 LEU 721 HB3 -0.15 -0.10 -0.00 -0.04 1.64 1.35 3hdzA1 LEU 721 HG -0.37 0.18 0.03 -0.04 1.64 1.44 3hdzA1 LEU 721 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 3hdzA1 LEU 721 HD23 -0.70 -0.04 -0.12 -0.04 0.89 -0.01 3hdzA1 ALA 722 H -0.07 0.55 -0.34 -0.55 8.40 7.99 3hdzA1 ALA 722 HA -0.03 -0.08 0.32 -0.75 4.34 3.79 3hdzA1 ALA 722 HB3 -0.08 0.08 0.12 -0.04 1.41 1.50 3hdzA1 THR 723 H 0.00 0.46 -0.54 -0.55 8.28 7.65 3hdzA1 THR 723 HA -0.01 0.05 0.31 -0.75 4.39 3.99 3hdzA1 THR 723 HB 0.12 -0.11 0.08 -0.04 4.32 4.36 3hdzA1 THR 723 HG23 -0.15 0.06 -0.06 -0.04 1.22 1.03 3hdzA1 ASP 724 H 0.04 0.57 -0.32 -0.55 8.40 8.14 3hdzA1 ASP 724 HA 0.10 -0.02 0.72 -0.75 4.63 4.67 3hdzA1 ASP 724 HB2 0.04 0.06 0.20 -0.04 2.71 2.96 3hdzA1 ASP 724 HB3 0.03 0.13 0.24 -0.04 2.70 3.06 3hdzA1 LEU 725 H 0.13 0.20 0.20 -0.55 8.37 8.36 3hdzA1 LEU 725 HA 0.17 0.15 0.36 -0.75 4.35 4.27 3hdzA1 LEU 725 HB2 0.16 -0.08 0.15 -0.04 1.64 1.83 3hdzA1 LEU 725 HB3 0.19 0.01 0.00 -0.04 1.64 1.81 3hdzA1 LEU 725 HG 0.15 0.11 0.08 -0.04 1.64 1.94 3hdzA1 LEU 725 HD13 0.28 -0.00 0.01 -0.04 0.93 1.18 3hdzA1 LEU 725 HD23 0.10 0.02 0.02 -0.04 0.89 0.99 3hdzA1 ALA 726 H 0.10 0.01 -0.28 -0.55 8.40 7.68 3hdzA1 ALA 726 HA 0.07 0.10 0.54 -0.75 4.34 4.29 3hdzA1 ALA 726 HB3 0.06 0.00 0.07 -0.04 1.41 1.49 3hdzA1 LEU 727 H 0.06 0.29 -0.15 -0.55 8.37 8.03 3hdzA1 LEU 727 HA 0.01 0.04 0.51 -0.75 4.35 4.16 3hdzA1 LEU 727 HB2 0.03 0.17 0.17 -0.04 1.64 1.97 3hdzA1 LEU 727 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 3hdzA1 LEU 727 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 3hdzA1 LEU 727 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3hdzA1 LEU 727 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 3hdzA1 TYR 728 H 0.15 0.36 -0.12 -0.55 8.29 8.13 3hdzA1 TYR 728 HA -0.08 0.05 0.48 -0.75 4.56 4.26 3hdzA1 TYR 728 HB2 -0.05 0.12 0.08 -0.04 3.06 3.17 3hdzA1 TYR 728 HB3 -0.01 0.02 0.18 -0.04 2.98 3.13 3hdzA1 TYR 728 HD2 -0.06 -0.00 0.01 -0.04 7.15 7.05 3hdzA1 TYR 728 HE2 -0.04 -0.02 0.02 -0.04 6.85 6.77 3hdzA1 ILE 729 H 0.03 0.56 -0.07 -0.55 8.25 8.22 3hdzA1 ILE 729 HA -0.37 0.04 0.39 -0.75 4.18 3.47 3hdzA1 ILE 729 HB -0.00 0.07 0.17 -0.04 1.89 2.08 3hdzA1 ILE 729 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 3hdzA1 ILE 729 HG13 0.13 0.04 0.10 -0.04 1.21 1.43 3hdzA1 ILE 729 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3hdzA1 ILE 729 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.87 3hdzA1 LYS 730 H -0.05 0.34 -0.32 -0.55 8.42 7.84 3hdzA1 LYS 730 HA -0.05 0.03 0.46 -0.75 4.32 4.00 3hdzA1 LYS 730 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 3hdzA1 LYS 730 HB3 -0.02 0.09 0.14 -0.04 1.79 1.95 3hdzA1 LYS 730 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 3hdzA1 LYS 730 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 3hdzA1 LYS 730 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 3hdzA1 LYS 730 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 3hdzA1 LYS 730 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 3hdzA1 LYS 730 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hdzA1 ARG 731 H -0.13 0.45 -0.19 -0.55 8.46 8.04 3hdzA1 ARG 731 HA -0.06 0.11 0.72 -0.75 4.34 4.36 3hdzA1 ARG 731 HB2 -0.08 0.16 0.11 -0.04 1.90 2.04 3hdzA1 ARG 731 HB3 -0.07 -0.09 0.08 -0.04 1.80 1.67 3hdzA1 ARG 731 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.53 3hdzA1 ARG 731 HG3 -0.03 -0.01 -0.06 -0.04 1.67 1.53 3hdzA1 ARG 731 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3hdzA1 ARG 731 HD3 -0.03 0.06 -0.04 -0.04 3.22 3.17 3hdzA1 ARG 732 H -0.33 0.56 -0.01 -0.55 8.46 8.12 3hdzA1 ARG 732 HA -0.38 0.01 0.26 -0.75 4.34 3.48 3hdzA1 ARG 732 HB2 -1.12 -0.07 0.04 -0.04 1.90 0.71 3hdzA1 ARG 732 HB3 -0.86 0.10 0.10 -0.04 1.80 1.10 3hdzA1 ARG 732 HG2 -0.47 0.16 0.12 -0.04 1.67 1.44 3hdzA1 ARG 732 HG3 -0.38 -0.06 -0.17 -0.04 1.67 1.03 3hdzA1 ARG 732 HD2 -0.23 -0.04 -0.05 -0.04 3.22 2.86 3hdzA1 ARG 732 HD3 -1.47 -0.03 -0.13 -0.04 3.22 1.55 3hdzA1 GLY 733 H -0.21 0.26 -0.29 -0.55 8.43 7.65 3hdzA1 GLY 733 HA2 -0.04 0.05 0.39 -0.51 4.01 3.90 3hdzA1 GLY 733 HA3 -0.06 0.11 0.25 -0.51 4.01 3.80 3hdzA1 GLU 734 H -0.06 0.27 -0.21 -0.55 8.60 8.05 3hdzA1 GLU 734 HA 0.03 0.03 0.41 -0.75 4.29 4.01 3hdzA1 GLU 734 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 3hdzA1 GLU 734 HB3 0.04 0.19 0.13 -0.04 1.99 2.31 3hdzA1 GLU 734 HG2 0.15 -0.02 -0.28 -0.04 2.34 2.15 3hdzA1 GLU 734 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 3hdzA1 PHE 735 H 0.01 0.30 -0.20 -0.55 8.34 7.89 3hdzA1 PHE 735 HA -0.02 -0.01 0.40 -0.75 4.62 4.24 3hdzA1 PHE 735 HB2 -0.15 -0.00 0.05 -0.04 3.15 3.01 3hdzA1 PHE 735 HB3 -0.44 0.16 0.16 -0.04 3.06 2.90 3hdzA1 PHE 735 HD2 -0.14 -0.01 -0.05 -0.04 7.28 7.04 3hdzA1 PHE 735 HE2 -0.33 0.00 -0.08 -0.04 7.38 6.93 3hdzA1 PHE 735 HZ 0.05 0.05 -0.14 -0.04 7.32 7.24 3hdzA1 PHE 736 H -0.26 0.68 -0.01 -0.55 8.34 8.20 3hdzA1 PHE 736 HA -0.34 0.02 0.40 -0.75 4.62 3.95 3hdzA1 PHE 736 HB2 -0.06 0.07 0.11 -0.04 3.15 3.22 3hdzA1 PHE 736 HB3 -0.11 -0.03 0.03 -0.04 3.06 2.91 3hdzA1 PHE 736 HD2 -0.13 -0.03 -0.08 -0.04 7.28 6.99 3hdzA1 PHE 736 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 3hdzA1 PHE 736 HZ 0.13 -0.02 -0.21 -0.04 7.32 7.18 3hdzA1 GLU 737 H 0.04 0.57 -0.22 -0.55 8.60 8.45 3hdzA1 GLU 737 HA 0.01 0.01 0.37 -0.75 4.29 3.94 3hdzA1 GLU 737 HB2 0.03 0.12 0.18 -0.04 2.09 2.38 3hdzA1 GLU 737 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.87 3hdzA1 GLU 737 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 3hdzA1 GLU 737 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 3hdzA1 LEU 738 H 0.03 0.61 -0.07 -0.55 8.37 8.39 3hdzA1 LEU 738 HA 0.06 0.02 0.37 -0.75 4.35 4.04 3hdzA1 LEU 738 HB2 0.12 0.18 0.16 -0.04 1.64 2.06 3hdzA1 LEU 738 HB3 0.26 -0.12 -0.13 -0.04 1.64 1.60 3hdzA1 LEU 738 HG 0.15 -0.02 -0.08 -0.04 1.64 1.65 3hdzA1 LEU 738 HD13 0.09 0.12 0.02 -0.04 0.93 1.11 3hdzA1 LEU 738 HD23 0.27 -0.02 -0.10 -0.04 0.89 0.99 3hdzA1 ILE 739 H -0.17 0.51 -0.22 -0.55 8.25 7.81 3hdzA1 ILE 739 HA -0.10 -0.04 0.45 -0.75 4.18 3.73 3hdzA1 ILE 739 HB -0.35 0.12 0.16 -0.04 1.89 1.79 3hdzA1 ILE 739 HG12 -0.77 0.13 0.07 -0.04 1.49 0.89 3hdzA1 ILE 739 HG13 -0.83 -0.01 -0.01 -0.04 1.21 0.33 3hdzA1 ILE 739 HG23 -0.71 -0.00 -0.09 -0.04 0.93 0.08 3hdzA1 ILE 739 HD13 -0.42 -0.03 -0.04 -0.04 0.88 0.36 3hdzA1 ARG 740 H -0.10 0.60 -0.04 -0.55 8.46 8.36 3hdzA1 ARG 740 HA -0.11 0.02 0.41 -0.75 4.34 3.91 3hdzA1 ARG 740 HB2 -0.07 0.03 0.13 -0.04 1.90 1.95 3hdzA1 ARG 740 HB3 -0.03 0.06 0.14 -0.04 1.80 1.93 3hdzA1 ARG 740 HG2 -0.03 0.00 -0.12 -0.04 1.67 1.48 3hdzA1 ARG 740 HG3 -0.05 -0.03 0.08 -0.04 1.67 1.64 3hdzA1 ARG 740 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3hdzA1 ARG 740 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.11 3hdzA1 LYS 741 H -0.02 0.46 -0.31 -0.55 8.42 8.00 3hdzA1 LYS 741 HA -0.00 0.11 0.64 -0.75 4.32 4.32 3hdzA1 LYS 741 HB2 0.02 0.02 0.07 -0.04 1.87 1.93 3hdzA1 LYS 741 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 3hdzA1 LYS 741 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 3hdzA1 LYS 741 HG3 0.00 0.11 0.00 -0.04 1.46 1.53 3hdzA1 LYS 741 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 3hdzA1 LYS 741 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3hdzA1 LYS 741 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3hdzA1 LYS 741 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hdzA1 ASN 742 H -0.01 0.40 -0.49 -0.55 8.53 7.89 3hdzA1 ASN 742 HA 0.06 0.02 0.36 -0.75 4.76 4.44 3hdzA1 ASN 742 HB2 0.02 0.12 0.05 -0.04 2.88 3.03 3hdzA1 ASN 742 HB3 0.04 -0.06 0.21 -0.04 2.79 2.94 3hdzA1 ASN 742 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3hdzA1 ASN 742 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.58 3hdzA1 GLN 743 H 0.06 0.70 0.00 -0.55 8.47 8.69 3hdzA1 GLN 743 HA 0.04 0.20 0.83 -0.75 4.36 4.67 3hdzA1 GLN 743 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 3hdzA1 GLN 743 HB3 0.05 -0.10 0.08 -0.04 2.02 2.01 3hdzA1 GLN 743 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.33 3hdzA1 GLN 743 HG3 0.03 0.22 -0.31 -0.04 2.39 2.28 3hdzA1 GLN 743 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 3hdzA1 GLN 743 HE22 0.02 0.05 -0.02 -0.04 7.69 7.69 3hdzA1 PHE 744 H 0.19 0.15 -0.13 -0.55 8.34 8.00 3hdzA1 PHE 744 HA 0.04 -0.02 0.24 -0.75 4.62 4.13 3hdzA1 PHE 744 HB2 -0.03 -0.05 -0.20 -0.04 3.15 2.84 3hdzA1 PHE 744 HB3 0.02 0.06 0.00 -0.04 3.06 3.10 3hdzA1 PHE 744 HD2 0.08 0.01 -0.10 -0.04 7.28 7.24 3hdzA1 PHE 744 HE2 0.09 0.05 -0.07 -0.04 7.38 7.41 3hdzA1 PHE 744 HZ 0.08 0.02 -0.08 -0.04 7.32 7.29 3hdzA1 ASN 745 H -0.55 0.13 0.10 -0.55 8.53 7.67 3hdzA1 ASN 745 HA -0.27 0.17 0.85 -0.75 4.76 4.75 3hdzA1 ASN 745 HB2 -0.09 0.21 -0.16 -0.04 2.88 2.79 3hdzA1 ASN 745 HB3 -0.13 -0.03 0.18 -0.04 2.79 2.77 3hdzA1 ASN 745 HD21 -0.05 0.02 -0.07 -0.04 7.03 6.89 3hdzA1 ASN 745 HD22 -0.05 0.07 -0.01 -0.04 7.74 7.72 3hdzA1 LEU 746 H -0.37 0.27 0.08 -0.55 8.37 7.81 3hdzA1 LEU 746 HA -0.31 0.06 0.35 -0.75 4.35 3.69 3hdzA1 LEU 746 HB2 -0.15 0.01 0.11 -0.04 1.64 1.57 3hdzA1 LEU 746 HB3 -0.11 0.09 0.04 -0.04 1.64 1.62 3hdzA1 LEU 746 HG -0.21 -0.03 -0.02 -0.04 1.64 1.34 3hdzA1 LEU 746 HD13 -0.18 0.04 0.02 -0.04 0.93 0.77 3hdzA1 LEU 746 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.68 3hdzA1 GLU 747 H -0.13 0.04 -0.32 -0.55 8.60 7.65 3hdzA1 GLU 747 HA -0.04 0.14 0.51 -0.75 4.29 4.14 3hdzA1 GLU 747 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.96 3hdzA1 GLU 747 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 3hdzA1 GLU 747 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.31 3hdzA1 GLU 747 HG3 -0.06 -0.04 0.00 -0.04 2.34 2.20 3hdzA1 ASP 748 H -0.10 0.32 -0.27 -0.55 8.40 7.81 3hdzA1 ASP 748 HA -0.01 0.17 0.75 -0.75 4.63 4.79 3hdzA1 ASP 748 HB2 -0.03 0.06 0.13 -0.04 2.71 2.84 3hdzA1 ASP 748 HB3 -0.04 0.05 0.22 -0.04 2.70 2.89 3hdzA1 PRO 749 HA 0.02 0.11 0.38 -0.51 4.44 4.44 3hdzA1 PRO 749 HB2 0.05 -0.02 0.06 -0.04 2.28 2.33 3hdzA1 PRO 749 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3hdzA1 PRO 749 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 3hdzA1 PRO 749 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3hdzA1 PRO 749 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 3hdzA1 PRO 749 HD3 0.00 0.43 0.37 -0.04 3.65 4.42 3hdzA1 HIS 750 H 0.13 0.14 -0.16 -0.55 8.41 7.98 3hdzA1 HIS 750 HA 0.02 0.10 0.46 -0.75 4.63 4.45 3hdzA1 HIS 750 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 3hdzA1 HIS 750 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 3hdzA1 HIS 750 HD2 0.04 0.01 -0.16 -0.04 6.97 6.82 3hdzA1 HIS 750 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 3hdzA1 GLU 751 H 0.06 0.14 -0.21 -0.55 8.60 8.04 3hdzA1 GLU 751 HA 0.03 0.04 0.43 -0.75 4.29 4.03 3hdzA1 GLU 751 HB2 -0.09 0.30 0.15 -0.04 2.09 2.40 3hdzA1 GLU 751 HB3 -0.05 -0.06 -0.02 -0.04 1.99 1.81 3hdzA1 GLU 751 HG2 0.18 0.00 -0.01 -0.04 2.34 2.47 3hdzA1 GLU 751 HG3 0.11 -0.08 0.04 -0.04 2.34 2.37 3hdzA1 LYS 752 H -0.00 0.61 -0.13 -0.55 8.42 8.34 3hdzA1 LYS 752 HA 0.12 0.03 0.54 -0.75 4.32 4.26 3hdzA1 LYS 752 HB2 0.00 0.30 0.09 -0.04 1.87 2.22 3hdzA1 LYS 752 HB3 0.02 0.07 0.13 -0.04 1.79 1.97 3hdzA1 LYS 752 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 3hdzA1 LYS 752 HG3 0.06 -0.08 -0.19 -0.04 1.46 1.21 3hdzA1 LYS 752 HD2 0.18 -0.10 0.06 -0.04 1.69 1.79 3hdzA1 LYS 752 HD3 0.04 0.10 0.12 -0.04 1.68 1.90 3hdzA1 LYS 752 HE2 0.09 -0.15 0.04 -0.04 2.99 2.92 3hdzA1 LYS 752 HE3 0.05 0.26 0.09 -0.04 2.99 3.34 3hdzA1 GLU 753 H -0.02 0.49 -0.13 -0.55 8.60 8.39 3hdzA1 GLU 753 HA -0.02 0.02 0.48 -0.75 4.29 4.02 3hdzA1 GLU 753 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.04 3hdzA1 GLU 753 HB3 -0.02 0.06 0.12 -0.04 1.99 2.10 3hdzA1 GLU 753 HG2 -0.10 0.11 0.18 -0.04 2.34 2.48 3hdzA1 GLU 753 HG3 -0.11 -0.00 -0.18 -0.04 2.34 2.01 3hdzA1 LEU 754 H -0.15 0.58 -0.12 -0.55 8.37 8.13 3hdzA1 LEU 754 HA -0.15 0.01 0.48 -0.75 4.35 3.94 3hdzA1 LEU 754 HB2 -0.29 0.03 0.10 -0.04 1.64 1.44 3hdzA1 LEU 754 HB3 0.01 0.10 0.16 -0.04 1.64 1.87 3hdzA1 LEU 754 HG -0.11 -0.01 -0.19 -0.04 1.64 1.29 3hdzA1 LEU 754 HD13 -0.10 0.01 0.01 -0.04 0.93 0.80 3hdzA1 LEU 754 HD23 0.17 -0.03 -0.09 -0.04 0.89 0.90 3hdzA1 PHE 755 H 0.19 0.63 -0.19 -0.55 8.34 8.42 3hdzA1 PHE 755 HA -0.44 -0.01 0.41 -0.75 4.62 3.82 3hdzA1 PHE 755 HB2 0.43 -0.01 0.08 -0.04 3.15 3.61 3hdzA1 PHE 755 HB3 0.12 0.14 0.18 -0.04 3.06 3.46 3hdzA1 PHE 755 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 3hdzA1 PHE 755 HE2 0.08 0.01 -0.08 -0.04 7.38 7.36 3hdzA1 PHE 755 HZ 0.07 0.03 -0.08 -0.04 7.32 7.30 3hdzA1 LEU 756 H -0.01 0.59 -0.13 -0.55 8.37 8.28 3hdzA1 LEU 756 HA -0.34 0.00 0.41 -0.75 4.35 3.66 3hdzA1 LEU 756 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 3hdzA1 LEU 756 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 3hdzA1 LEU 756 HG 0.08 0.28 0.05 -0.04 1.64 2.01 3hdzA1 LEU 756 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.81 3hdzA1 LEU 756 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3hdzA1 ALA 757 H -0.17 0.54 -0.26 -0.55 8.40 7.96 3hdzA1 ALA 757 HA -0.14 0.04 0.44 -0.75 4.34 3.92 3hdzA1 ALA 757 HB3 -0.13 0.03 0.08 -0.04 1.41 1.36 3hdzA1 MET 758 H -0.37 0.49 -0.15 -0.55 8.47 7.88 3hdzA1 MET 758 HA -0.19 0.00 0.44 -0.75 4.52 4.02 3hdzA1 MET 758 HB2 -0.69 0.13 0.13 -0.04 2.15 1.68 3hdzA1 MET 758 HB3 -0.36 -0.05 0.01 -0.04 2.03 1.58 3hdzA1 MET 758 HG2 -0.53 0.25 0.06 -0.04 2.63 2.37 3hdzA1 MET 758 HG3 -1.69 -0.05 -0.04 -0.04 2.56 0.74 3hdzA1 MET 758 HE3 -0.09 0.01 -0.11 -0.04 2.10 1.86 3hdzA1 LEU 759 H -0.57 0.69 -0.09 -0.55 8.37 7.86 3hdzA1 LEU 759 HA -0.27 -0.01 0.42 -0.75 4.35 3.74 3hdzA1 LEU 759 HB2 -0.91 0.06 0.05 -0.04 1.64 0.80 3hdzA1 LEU 759 HB3 -0.42 0.11 0.09 -0.04 1.64 1.38 3hdzA1 LEU 759 HG -0.15 -0.02 -0.20 -0.04 1.64 1.23 3hdzA1 LEU 759 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3hdzA1 LEU 759 HD23 -0.11 -0.00 -0.10 -0.04 0.89 0.63 3hdzA1 MET 760 H -0.23 0.57 -0.24 -0.55 8.47 8.02 3hdzA1 MET 760 HA -0.16 -0.00 0.43 -0.75 4.52 4.03 3hdzA1 MET 760 HB2 -0.15 0.17 0.14 -0.04 2.15 2.28 3hdzA1 MET 760 HB3 -0.15 -0.02 -0.06 -0.04 2.03 1.76 3hdzA1 MET 760 HG2 -0.14 0.15 0.06 -0.04 2.63 2.66 3hdzA1 MET 760 HG3 -0.10 -0.01 0.05 -0.04 2.56 2.45 3hdzA1 MET 760 HE3 -0.13 0.04 -0.24 -0.04 2.10 1.72 3hdzA1 THR 761 H -0.19 0.49 -0.20 -0.55 8.28 7.83 3hdzA1 THR 761 HA -0.15 -0.00 0.40 -0.75 4.39 3.88 3hdzA1 THR 761 HB -0.33 0.12 0.12 -0.04 4.32 4.19 3hdzA1 THR 761 HG23 -0.72 -0.03 -0.09 -0.04 1.22 0.33 3hdzA1 ALA 762 H -0.21 0.59 -0.18 -0.55 8.40 8.05 3hdzA1 ALA 762 HA -0.29 -0.03 0.32 -0.75 4.34 3.60 3hdzA1 ALA 762 HB3 -0.08 0.03 0.03 -0.04 1.41 1.34 3hdzA1 CYS 763 H -0.08 0.55 -0.22 -0.55 8.50 8.20 3hdzA1 CYS 763 HA 0.03 0.01 0.51 -0.75 4.58 4.38 3hdzA1 CYS 763 HB2 -0.11 0.12 0.14 -0.04 2.97 3.08 3hdzA1 CYS 763 HB3 -0.08 0.08 0.08 -0.04 2.97 3.01 3hdzA1 ASP 764 H -0.09 0.62 -0.09 -0.55 8.40 8.29 3hdzA1 ASP 764 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 3hdzA1 ASP 764 HB2 -0.14 0.17 0.12 -0.04 2.71 2.82 3hdzA1 ASP 764 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 3hdzA1 LEU 765 H 0.05 0.56 -0.30 -0.55 8.37 8.14 3hdzA1 LEU 765 HA 0.19 0.06 0.66 -0.75 4.35 4.52 3hdzA1 LEU 765 HB2 0.09 0.16 0.05 -0.04 1.64 1.89 3hdzA1 LEU 765 HB3 0.21 -0.13 0.12 -0.04 1.64 1.80 3hdzA1 LEU 765 HG 0.04 0.09 -0.05 -0.04 1.64 1.68 3hdzA1 LEU 765 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 3hdzA1 LEU 765 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 3hdzA1 SER 766 H 0.12 0.50 -0.57 -0.55 8.46 7.96 3hdzA1 SER 766 HA 0.10 0.06 0.13 -0.75 4.49 4.03 3hdzA1 SER 766 HB2 0.06 -0.05 0.08 -0.04 3.95 4.00 3hdzA1 SER 766 HB3 0.06 0.14 0.21 -0.04 3.93 4.30 3hdzA1 ALA 767 H 0.13 0.16 -0.32 -0.55 8.40 7.82 3hdzA1 ALA 767 HA 0.05 0.06 0.35 -0.75 4.34 4.05 3hdzA1 ALA 767 HB3 0.09 0.00 0.03 -0.04 1.41 1.48 3hdzA1 ILE 768 H 0.11 0.54 -0.21 -0.55 8.25 8.15 3hdzA1 ILE 768 HA 0.14 0.01 0.42 -0.75 4.18 3.98 3hdzA1 ILE 768 HB 0.20 -0.02 0.11 -0.04 1.89 2.14 3hdzA1 ILE 768 HG12 0.24 -0.07 0.02 -0.04 1.49 1.64 3hdzA1 ILE 768 HG13 0.20 0.02 0.12 -0.04 1.21 1.51 3hdzA1 ILE 768 HG23 0.18 0.05 -0.16 -0.04 0.93 0.97 3hdzA1 ILE 768 HD13 0.22 -0.01 0.02 -0.04 0.88 1.06 3hdzA1 THR 769 H -0.02 0.56 -0.40 -0.55 8.28 7.86 3hdzA1 THR 769 HA -0.12 0.07 0.51 -0.75 4.39 4.10 3hdzA1 THR 769 HB -0.32 -0.03 0.22 -0.04 4.32 4.14 3hdzA1 THR 769 HG23 -0.70 -0.03 -0.07 -0.04 1.22 0.38 3hdzA1 LYS 770 H 0.01 0.31 -0.20 -0.55 8.42 7.99 3hdzA1 LYS 770 HA 0.01 0.10 0.34 -0.75 4.32 4.02 3hdzA1 LYS 770 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 3hdzA1 LYS 770 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 3hdzA1 LYS 770 HG2 0.03 0.09 0.01 -0.04 1.46 1.55 3hdzA1 LYS 770 HG3 0.03 -0.12 -0.00 -0.04 1.46 1.32 3hdzA1 LYS 770 HD2 0.06 0.10 -0.05 -0.04 1.69 1.76 3hdzA1 LYS 770 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 3hdzA1 LYS 770 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.94 3hdzA1 LYS 770 HE3 0.08 -0.16 -0.10 -0.04 2.99 2.76 3hdzA1 PRO 771 HA 0.06 0.07 0.53 -0.51 4.44 4.59 3hdzA1 PRO 771 HB2 0.00 -0.11 0.06 -0.04 2.28 2.19 3hdzA1 PRO 771 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 3hdzA1 PRO 771 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 3hdzA1 PRO 771 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 3hdzA1 PRO 771 HD2 0.01 0.14 0.23 -0.04 3.68 4.03 3hdzA1 PRO 771 HD3 0.03 0.17 0.21 -0.04 3.65 4.01 3hdzA1 TRP 772 H 0.20 0.13 0.17 -0.55 7.97 7.92 3hdzA1 TRP 772 HA -0.11 0.12 0.23 -0.75 4.62 4.10 3hdzA1 TRP 772 HB2 -0.13 0.06 0.12 -0.04 3.23 3.23 3hdzA1 TRP 772 HB3 -0.11 -0.00 0.15 -0.04 3.23 3.23 3hdzA1 TRP 772 HD1 -0.13 0.00 -0.08 -0.04 7.22 6.97 3hdzA1 TRP 772 HE1 -0.20 0.02 -0.06 -0.04 10.20 9.93 3hdzA1 TRP 772 HE3 -0.32 0.05 0.05 -0.04 7.59 7.33 3hdzA1 TRP 772 HZ2 -0.50 0.03 -0.05 -0.04 7.44 6.88 3hdzA1 TRP 772 HZ3 -1.84 0.04 -0.00 -0.04 7.13 5.29 3hdzA1 TRP 772 HH2 -2.37 0.01 -0.08 -0.04 7.19 4.72 3hdzA1 PRO 773 HA -0.46 0.07 0.43 -0.51 4.44 3.97 3hdzA1 PRO 773 HB2 -0.11 0.04 -0.04 -0.04 2.28 2.12 3hdzA1 PRO 773 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 3hdzA1 PRO 773 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 3hdzA1 PRO 773 HG3 0.06 0.06 0.04 -0.04 2.03 2.14 3hdzA1 PRO 773 HD2 0.01 0.06 -0.25 -0.04 3.68 3.46 3hdzA1 PRO 773 HD3 0.17 0.06 0.09 -0.04 3.65 3.93 3hdzA1 ILE 774 H -0.13 0.29 -0.21 -0.55 8.25 7.65 3hdzA1 ILE 774 HA -0.18 0.01 0.54 -0.75 4.18 3.80 3hdzA1 ILE 774 HB -0.06 0.17 0.10 -0.04 1.89 2.06 3hdzA1 ILE 774 HG12 -0.08 -0.09 0.04 -0.04 1.49 1.32 3hdzA1 ILE 774 HG13 -0.08 -0.09 0.01 -0.04 1.21 1.01 3hdzA1 ILE 774 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.82 3hdzA1 ILE 774 HD13 -0.03 0.03 0.01 -0.04 0.88 0.85 3hdzA1 GLN 775 H -0.13 0.61 -0.15 -0.55 8.47 8.24 3hdzA1 GLN 775 HA -0.06 0.01 0.40 -0.75 4.36 3.96 3hdzA1 GLN 775 HB2 0.00 0.15 -0.00 -0.04 2.15 2.26 3hdzA1 GLN 775 HB3 -0.10 -0.01 -0.01 -0.04 2.02 1.87 3hdzA1 GLN 775 HG2 0.08 -0.10 -0.07 -0.04 2.40 2.27 3hdzA1 GLN 775 HG3 0.16 0.12 0.01 -0.04 2.39 2.64 3hdzA1 GLN 775 HE21 -0.32 -0.07 -0.13 -0.04 6.97 6.41 3hdzA1 GLN 775 HE22 -0.26 0.08 -0.08 -0.04 7.69 7.39 3hdzA1 GLN 776 H -0.67 0.74 -0.13 -0.55 8.47 7.87 3hdzA1 GLN 776 HA -0.44 -0.00 0.39 -0.75 4.36 3.55 3hdzA1 GLN 776 HB2 -2.07 0.07 0.09 -0.04 2.15 0.20 3hdzA1 GLN 776 HB3 -0.78 0.04 0.10 -0.04 2.02 1.34 3hdzA1 GLN 776 HG2 -0.34 -0.02 -0.14 -0.04 2.40 1.85 3hdzA1 GLN 776 HG3 -0.64 -0.03 0.02 -0.04 2.39 1.70 3hdzA1 GLN 776 HE21 0.15 0.00 -0.03 -0.04 6.97 7.05 3hdzA1 GLN 776 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 3hdzA1 ARG 777 H -0.33 0.47 -0.20 -0.55 8.46 7.85 3hdzA1 ARG 777 HA -0.20 0.01 0.48 -0.75 4.34 3.88 3hdzA1 ARG 777 HB2 -0.31 0.08 0.19 -0.04 1.90 1.81 3hdzA1 ARG 777 HB3 -0.27 0.11 0.21 -0.04 1.80 1.81 3hdzA1 ARG 777 HG2 -0.21 -0.03 -0.16 -0.04 1.67 1.23 3hdzA1 ARG 777 HG3 -0.27 -0.03 0.06 -0.04 1.67 1.39 3hdzA1 ARG 777 HD2 -0.86 -0.01 0.00 -0.04 3.22 2.31 3hdzA1 ARG 777 HD3 -0.86 0.00 0.02 -0.04 3.22 2.34 3hdzA1 ILE 778 H -0.15 0.57 -0.11 -0.55 8.25 8.02 3hdzA1 ILE 778 HA -0.06 0.02 0.46 -0.75 4.18 3.85 3hdzA1 ILE 778 HB -0.05 0.13 0.13 -0.04 1.89 2.06 3hdzA1 ILE 778 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 3hdzA1 ILE 778 HG13 -0.07 0.03 0.07 -0.04 1.21 1.20 3hdzA1 ILE 778 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 3hdzA1 ILE 778 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3hdzA1 ALA 779 H -0.09 0.79 -0.08 -0.55 8.40 8.47 3hdzA1 ALA 779 HA -0.20 -0.05 0.45 -0.75 4.34 3.79 3hdzA1 ALA 779 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 3hdzA1 GLU 780 H -0.10 0.48 -0.35 -0.55 8.60 8.09 3hdzA1 GLU 780 HA -0.07 -0.00 0.47 -0.75 4.29 3.94 3hdzA1 GLU 780 HB2 -0.08 0.25 0.17 -0.04 2.09 2.38 3hdzA1 GLU 780 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.86 3hdzA1 GLU 780 HG2 0.00 -0.08 0.04 -0.04 2.34 2.26 3hdzA1 GLU 780 HG3 -0.07 0.35 0.12 -0.04 2.34 2.70 3hdzA1 LEU 781 H -0.12 0.40 -0.14 -0.55 8.37 7.96 3hdzA1 LEU 781 HA -0.09 0.03 0.51 -0.75 4.35 4.04 3hdzA1 LEU 781 HB2 -0.06 0.14 0.17 -0.04 1.64 1.84 3hdzA1 LEU 781 HB3 -0.01 0.03 -0.19 -0.04 1.64 1.42 3hdzA1 LEU 781 HG -0.05 0.16 0.13 -0.04 1.64 1.84 3hdzA1 LEU 781 HD13 0.03 0.02 0.08 -0.04 0.93 1.02 3hdzA1 LEU 781 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 3hdzA1 VAL 782 H -0.38 0.58 -0.09 -0.55 8.24 7.80 3hdzA1 VAL 782 HA -0.77 -0.07 0.39 -0.75 4.13 2.94 3hdzA1 VAL 782 HB -0.48 0.17 0.19 -0.04 2.12 1.96 3hdzA1 VAL 782 HG13 -0.69 -0.02 -0.09 -0.04 0.97 0.13 3hdzA1 VAL 782 HG23 -1.30 0.05 0.01 -0.04 0.95 -0.33 3hdzA1 ALA 783 H -0.32 0.61 -0.12 -0.55 8.40 8.02 3hdzA1 ALA 783 HA -0.44 0.02 0.41 -0.75 4.34 3.56 3hdzA1 ALA 783 HB3 -0.39 0.03 0.10 -0.04 1.41 1.10 3hdzA1 THR 784 H -0.20 0.59 -0.18 -0.55 8.28 7.94 3hdzA1 THR 784 HA 0.01 -0.00 0.46 -0.75 4.39 4.10 3hdzA1 THR 784 HB -0.08 0.07 0.23 -0.04 4.32 4.50 3hdzA1 THR 784 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 3hdzA1 GLU 785 H -0.21 0.61 -0.10 -0.55 8.60 8.35 3hdzA1 GLU 785 HA -0.05 0.02 0.56 -0.75 4.29 4.06 3hdzA1 GLU 785 HB2 -0.14 -0.12 0.20 -0.04 2.09 1.99 3hdzA1 GLU 785 HB3 -0.36 0.15 0.20 -0.04 1.99 1.94 3hdzA1 GLU 785 HG2 -0.06 0.07 -0.10 -0.04 2.34 2.22 3hdzA1 GLU 785 HG3 -0.02 0.04 0.19 -0.04 2.34 2.50 3hdzA1 PHE 786 H -0.31 0.62 0.01 -0.55 8.34 8.11 3hdzA1 PHE 786 HA -0.06 -0.07 0.50 -0.75 4.62 4.23 3hdzA1 PHE 786 HB2 -0.40 0.12 0.21 -0.04 3.15 3.04 3hdzA1 PHE 786 HB3 -0.14 0.07 -0.03 -0.04 3.06 2.92 3hdzA1 PHE 786 HD2 -0.18 -0.01 -0.04 -0.04 7.28 7.01 3hdzA1 PHE 786 HE2 -0.15 -0.05 -0.05 -0.04 7.38 7.09 3hdzA1 PHE 786 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.11 3hdzA1 PHE 787 H -0.09 0.75 -0.09 -0.55 8.34 8.36 3hdzA1 PHE 787 HA 0.05 0.10 0.45 -0.75 4.62 4.47 3hdzA1 PHE 787 HB2 0.02 0.14 0.15 -0.04 3.15 3.42 3hdzA1 PHE 787 HB3 0.02 -0.13 0.07 -0.04 3.06 2.98 3hdzA1 PHE 787 HD2 0.02 -0.05 -0.32 -0.04 7.28 6.90 3hdzA1 PHE 787 HE2 0.00 0.05 -0.21 -0.04 7.38 7.18 3hdzA1 PHE 787 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 3hdzA1 ASP 788 H 0.11 0.53 -0.12 -0.55 8.40 8.37 3hdzA1 ASP 788 HA 0.07 -0.01 0.57 -0.75 4.63 4.50 3hdzA1 ASP 788 HB2 0.04 0.07 0.22 -0.04 2.71 2.99 3hdzA1 ASP 788 HB3 0.02 0.15 0.29 -0.04 2.70 3.12 3hdzA1 GLN 789 H 0.05 0.55 0.00 -0.55 8.47 8.52 3hdzA1 GLN 789 HA -0.17 0.01 0.55 -0.75 4.36 4.00 3hdzA1 GLN 789 HB2 -0.05 0.11 0.27 -0.04 2.15 2.44 3hdzA1 GLN 789 HB3 0.08 0.18 0.26 -0.04 2.02 2.50 3hdzA1 GLN 789 HG2 0.05 0.02 -0.21 -0.04 2.40 2.22 3hdzA1 GLN 789 HG3 -0.48 -0.02 0.10 -0.04 2.39 1.95 3hdzA1 GLN 789 HE21 0.15 -0.15 0.04 -0.04 6.97 6.98 3hdzA1 GLN 789 HE22 0.22 0.09 -0.02 -0.04 7.69 7.94 3hdzA1 GLY 790 H 0.12 0.56 -0.01 -0.55 8.43 8.56 3hdzA1 GLY 790 HA2 0.10 -0.13 0.50 -0.51 4.01 3.97 3hdzA1 GLY 790 HA3 0.11 0.48 0.51 -0.51 4.01 4.59 3hdzA1 ASP 791 H 0.08 0.59 -0.07 -0.55 8.40 8.45 3hdzA1 ASP 791 HA 0.04 -0.02 0.55 -0.75 4.63 4.46 3hdzA1 ASP 791 HB2 0.05 0.24 0.26 -0.04 2.71 3.22 3hdzA1 ASP 791 HB3 0.04 -0.06 0.08 -0.04 2.70 2.71 3hdzA1 ARG 792 H 0.05 0.47 -0.08 -0.55 8.46 8.35 3hdzA1 ARG 792 HA 0.10 0.01 0.45 -0.75 4.34 4.15 3hdzA1 ARG 792 HB2 0.02 0.12 0.21 -0.04 1.90 2.20 3hdzA1 ARG 792 HB3 0.26 -0.06 0.07 -0.04 1.80 2.02 3hdzA1 ARG 792 HG2 0.01 0.06 0.12 -0.04 1.67 1.82 3hdzA1 ARG 792 HG3 -0.13 -0.03 0.04 -0.04 1.67 1.51 3hdzA1 ARG 792 HD2 0.07 -0.02 0.04 -0.04 3.22 3.26 3hdzA1 ARG 792 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 3hdzA1 GLU 793 H 0.18 0.63 -0.02 -0.55 8.60 8.84 3hdzA1 GLU 793 HA 0.21 -0.02 0.46 -0.75 4.29 4.18 3hdzA1 GLU 793 HB2 0.13 0.16 0.18 -0.04 2.09 2.51 3hdzA1 GLU 793 HB3 0.11 -0.04 -0.06 -0.04 1.99 1.96 3hdzA1 GLU 793 HG2 0.35 -0.04 -0.01 -0.04 2.34 2.60 3hdzA1 GLU 793 HG3 0.34 0.18 -0.01 -0.04 2.34 2.82 3hdzA1 ARG 794 H 0.08 0.57 -0.07 -0.55 8.46 8.49 3hdzA1 ARG 794 HA 0.04 0.13 0.51 -0.75 4.34 4.26 3hdzA1 ARG 794 HB2 0.04 0.12 0.22 -0.04 1.90 2.23 3hdzA1 ARG 794 HB3 0.03 -0.06 0.05 -0.04 1.80 1.77 3hdzA1 ARG 794 HG2 0.03 0.12 0.15 -0.04 1.67 1.93 3hdzA1 ARG 794 HG3 0.04 0.20 0.17 -0.04 1.67 2.04 3hdzA1 ARG 794 HD2 0.01 -0.08 0.03 -0.04 3.22 3.13 3hdzA1 ARG 794 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 3hdzA1 LYS 795 H 0.07 0.38 -0.17 -0.55 8.42 8.15 3hdzA1 LYS 795 HA 0.03 0.06 0.45 -0.75 4.32 4.11 3hdzA1 LYS 795 HB2 0.06 0.04 0.21 -0.04 1.87 2.14 3hdzA1 LYS 795 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 3hdzA1 LYS 795 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 3hdzA1 LYS 795 HG3 0.04 0.14 0.08 -0.04 1.46 1.68 3hdzA1 LYS 795 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3hdzA1 LYS 795 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 3hdzA1 LYS 795 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 3hdzA1 LYS 795 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3hdzA1 GLU 796 H 0.09 0.79 0.14 -0.55 8.60 9.07 3hdzA1 GLU 796 HA 0.03 0.09 0.45 -0.75 4.29 4.10 3hdzA1 GLU 796 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 3hdzA1 GLU 796 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 3hdzA1 GLU 796 HG2 0.07 -0.02 0.02 -0.04 2.34 2.36 3hdzA1 GLU 796 HG3 0.11 0.00 0.11 -0.04 2.34 2.53 3hdzA1 LEU 797 H 0.03 0.38 -0.04 -0.55 8.37 8.20 3hdzA1 LEU 797 HA -0.02 0.21 0.92 -0.75 4.35 4.70 3hdzA1 LEU 797 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 3hdzA1 LEU 797 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 3hdzA1 LEU 797 HG -0.10 -0.07 -0.18 -0.04 1.64 1.24 3hdzA1 LEU 797 HD13 -0.12 -0.04 -0.06 -0.04 0.93 0.67 3hdzA1 LEU 797 HD23 -0.12 0.06 -0.12 -0.04 0.89 0.67 3hdzA1 ASN 798 H 0.02 0.20 -0.23 -0.55 8.53 7.98 3hdzA1 ASN 798 HA 0.02 0.25 0.39 -0.75 4.76 4.66 3hdzA1 ASN 798 HB2 0.01 0.01 -0.10 -0.04 2.88 2.76 3hdzA1 ASN 798 HB3 0.00 0.09 0.12 -0.04 2.79 2.95 3hdzA1 ASN 798 HD21 0.00 -0.07 0.06 -0.04 7.03 6.98 3hdzA1 ASN 798 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 3hdzA1 ILE 799 H 0.03 0.25 -0.20 -0.55 8.25 7.78 3hdzA1 ILE 799 HA 0.01 0.16 0.86 -0.75 4.18 4.46 3hdzA1 ILE 799 HB 0.02 0.00 -0.05 -0.04 1.89 1.82 3hdzA1 ILE 799 HG12 0.04 0.08 -0.18 -0.04 1.49 1.39 3hdzA1 ILE 799 HG13 0.04 -0.06 -0.52 -0.04 1.21 0.64 3hdzA1 ILE 799 HG23 0.00 0.05 -0.22 -0.04 0.93 0.73 3hdzA1 ILE 799 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 3hdzA1 GLU 800 H 0.01 0.13 0.08 -0.55 8.60 8.27 3hdzA1 GLU 800 HA 0.01 0.14 0.72 -0.75 4.29 4.41 3hdzA1 GLU 800 HB2 0.01 0.00 0.09 -0.04 2.09 2.14 3hdzA1 GLU 800 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 3hdzA1 GLU 800 HG2 0.00 0.03 -0.14 -0.04 2.34 2.19 3hdzA1 GLU 800 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 3hdzA1 PRO 801 HA 0.04 0.01 0.37 -0.51 4.44 4.35 3hdzA1 PRO 801 HB2 0.04 0.05 -0.35 -0.04 2.28 1.98 3hdzA1 PRO 801 HB3 0.06 -0.05 0.04 -0.04 2.02 2.03 3hdzA1 PRO 801 HG2 0.03 -0.01 0.03 -0.04 2.03 2.05 3hdzA1 PRO 801 HG3 0.05 0.17 0.12 -0.04 2.03 2.34 3hdzA1 PRO 801 HD2 0.01 0.00 0.13 -0.04 3.68 3.79 3hdzA1 PRO 801 HD3 0.02 0.26 0.28 -0.04 3.65 4.17 3hdzA1 THR 802 H 0.02 0.05 0.10 -0.55 8.28 7.90 3hdzA1 THR 802 HA 0.00 0.18 0.53 -0.75 4.39 4.35 3hdzA1 THR 802 HB -0.01 0.10 0.12 -0.04 4.32 4.50 3hdzA1 THR 802 HG23 -0.05 -0.06 -0.09 -0.04 1.22 0.99 3hdzA1 ASP 803 H -0.00 0.17 0.12 -0.55 8.40 8.14 3hdzA1 ASP 803 HA 0.02 0.12 0.30 -0.75 4.63 4.32 3hdzA1 ASP 803 HB2 -0.01 -0.07 0.11 -0.04 2.71 2.70 3hdzA1 ASP 803 HB3 0.01 0.08 -0.02 -0.04 2.70 2.72 3hdzA1 LEU 804 H -0.05 0.04 -0.23 -0.55 8.37 7.58 3hdzA1 LEU 804 HA -0.07 0.09 0.27 -0.75 4.35 3.89 3hdzA1 LEU 804 HB2 -0.19 -0.00 0.04 -0.04 1.64 1.45 3hdzA1 LEU 804 HB3 -0.24 -0.05 -0.05 -0.04 1.64 1.26 3hdzA1 LEU 804 HG -1.01 0.02 -0.18 -0.04 1.64 0.44 3hdzA1 LEU 804 HD13 -0.30 0.02 -0.01 -0.04 0.93 0.59 3hdzA1 LEU 804 HD23 -0.69 -0.01 -0.04 -0.04 0.89 0.11 3hdzA1 MET 805 H 0.01 0.23 -0.49 -0.55 8.47 7.66 3hdzA1 MET 805 HA 0.19 0.18 0.50 -0.75 4.52 4.64 3hdzA1 MET 805 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 3hdzA1 MET 805 HB3 0.10 -0.00 0.21 -0.04 2.03 2.29 3hdzA1 MET 805 HG2 -0.11 -0.12 -0.11 -0.04 2.63 2.25 3hdzA1 MET 805 HG3 0.01 -0.05 -0.01 -0.04 2.56 2.47 3hdzA1 MET 805 HE3 -0.08 -0.03 -0.01 -0.04 2.10 1.93 3hdzA1 ASN 806 H 0.18 0.51 -0.44 -0.55 8.53 8.23 3hdzA1 ASN 806 HA -0.02 0.12 0.80 -0.75 4.76 4.90 3hdzA1 ASN 806 HB2 0.01 0.21 -0.30 -0.04 2.88 2.76 3hdzA1 ASN 806 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 3hdzA1 ASN 806 HD21 -0.03 0.00 -0.06 -0.04 7.03 6.90 3hdzA1 ASN 806 HD22 -0.01 0.09 -0.11 -0.04 7.74 7.66 3hdzA1 ARG 807 H -0.32 0.29 0.14 -0.55 8.46 8.02 3hdzA1 ARG 807 HA -1.97 0.08 0.36 -0.75 4.34 2.06 3hdzA1 ARG 807 HB2 -0.46 0.05 0.13 -0.04 1.90 1.58 3hdzA1 ARG 807 HB3 -0.26 -0.01 0.14 -0.04 1.80 1.63 3hdzA1 ARG 807 HG2 -0.23 -0.00 -0.24 -0.04 1.67 1.16 3hdzA1 ARG 807 HG3 -0.25 0.01 0.03 -0.04 1.67 1.42 3hdzA1 ARG 807 HD2 -0.08 -0.00 -0.03 -0.04 3.22 3.06 3hdzA1 ARG 807 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.12 3hdzA1 GLU 808 H -0.19 0.09 -0.25 -0.55 8.60 7.70 3hdzA1 GLU 808 HA -0.11 0.10 0.42 -0.75 4.29 3.93 3hdzA1 GLU 808 HB2 -0.07 0.00 -0.00 -0.04 2.09 1.98 3hdzA1 GLU 808 HB3 -0.05 0.04 0.04 -0.04 1.99 1.97 3hdzA1 GLU 808 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 3hdzA1 GLU 808 HG3 -0.08 -0.06 0.04 -0.04 2.34 2.21 3hdzA1 LYS 809 H -0.14 0.38 -0.41 -0.55 8.42 7.70 3hdzA1 LYS 809 HA -0.03 0.15 0.80 -0.75 4.32 4.49 3hdzA1 LYS 809 HB2 -0.02 0.14 0.14 -0.04 1.87 2.08 3hdzA1 LYS 809 HB3 -0.00 -0.08 0.20 -0.04 1.79 1.87 3hdzA1 LYS 809 HG2 -0.03 -0.04 -0.23 -0.04 1.46 1.11 3hdzA1 LYS 809 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 3hdzA1 LYS 809 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 3hdzA1 LYS 809 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.62 3hdzA1 LYS 809 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 3hdzA1 LYS 809 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3hdzA1 LYS 810 H -0.13 0.45 -0.38 -0.55 8.42 7.81 3hdzA1 LYS 810 HA 0.18 0.07 0.34 -0.75 4.32 4.16 3hdzA1 LYS 810 HB2 0.19 -0.06 0.10 -0.04 1.87 2.06 3hdzA1 LYS 810 HB3 -0.23 0.08 0.16 -0.04 1.79 1.76 3hdzA1 LYS 810 HG2 -0.07 0.16 0.07 -0.04 1.46 1.58 3hdzA1 LYS 810 HG3 0.02 -0.04 -0.16 -0.04 1.46 1.24 3hdzA1 LYS 810 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.68 3hdzA1 LYS 810 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 3hdzA1 LYS 810 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 3hdzA1 LYS 810 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3hdzA1 ASN 811 H 0.01 0.13 -0.41 -0.55 8.53 7.71 3hdzA1 ASN 811 HA 0.06 0.09 0.50 -0.75 4.76 4.66 3hdzA1 ASN 811 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 3hdzA1 ASN 811 HB3 0.03 0.02 0.09 -0.04 2.79 2.88 3hdzA1 ASN 811 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.94 3hdzA1 ASN 811 HD22 0.02 0.01 -0.20 -0.04 7.74 7.54 3hdzA1 LYS 812 H 0.04 0.57 -0.35 -0.55 8.42 8.13 3hdzA1 LYS 812 HA 0.03 0.09 0.53 -0.75 4.32 4.21 3hdzA1 LYS 812 HB2 0.04 0.16 0.02 -0.04 1.87 2.04 3hdzA1 LYS 812 HB3 0.01 -0.13 0.06 -0.04 1.79 1.69 3hdzA1 LYS 812 HG2 0.02 0.06 0.05 -0.04 1.46 1.55 3hdzA1 LYS 812 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 3hdzA1 LYS 812 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 3hdzA1 LYS 812 HD3 0.02 0.05 -0.08 -0.04 1.68 1.62 3hdzA1 LYS 812 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hdzA1 LYS 812 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3hdzA1 ILE 813 H 0.06 0.55 -0.31 -0.55 8.25 8.00 3hdzA1 ILE 813 HA -0.09 -0.05 0.25 -0.75 4.18 3.54 3hdzA1 ILE 813 HB 0.07 0.16 0.13 -0.04 1.89 2.22 3hdzA1 ILE 813 HG12 -0.05 -0.08 0.02 -0.04 1.49 1.35 3hdzA1 ILE 813 HG13 0.16 0.03 0.09 -0.04 1.21 1.44 3hdzA1 ILE 813 HG23 -0.21 -0.02 -0.15 -0.04 0.93 0.51 3hdzA1 ILE 813 HD13 0.13 0.01 0.03 -0.04 0.88 1.01 3hdzA1 PRO 814 HA -0.06 0.01 0.49 -0.51 4.44 4.38 3hdzA1 PRO 814 HB2 0.17 0.06 -0.03 -0.04 2.28 2.44 3hdzA1 PRO 814 HB3 0.42 0.11 0.06 -0.04 2.02 2.57 3hdzA1 PRO 814 HG2 0.21 0.17 -0.02 -0.04 2.03 2.34 3hdzA1 PRO 814 HG3 0.46 -0.00 0.03 -0.04 2.03 2.48 3hdzA1 PRO 814 HD2 0.09 0.33 -0.08 -0.04 3.68 3.98 3hdzA1 PRO 814 HD3 0.13 0.09 0.07 -0.04 3.65 3.91 3hdzA1 SER 815 H 0.03 0.27 -0.19 -0.55 8.46 8.03 3hdzA1 SER 815 HA 0.03 0.05 0.44 -0.75 4.49 4.25 3hdzA1 SER 815 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 3hdzA1 SER 815 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 3hdzA1 MET 816 H -0.07 0.64 -0.13 -0.55 8.47 8.37 3hdzA1 MET 816 HA -0.03 0.01 0.47 -0.75 4.52 4.22 3hdzA1 MET 816 HB2 -0.13 0.14 0.07 -0.04 2.15 2.19 3hdzA1 MET 816 HB3 -0.10 -0.08 -0.02 -0.04 2.03 1.79 3hdzA1 MET 816 HG2 -0.03 -0.06 -0.02 -0.04 2.63 2.47 3hdzA1 MET 816 HG3 -0.03 0.28 -0.03 -0.04 2.56 2.74 3hdzA1 MET 816 HE3 -0.02 0.04 -0.28 -0.04 2.10 1.80 3hdzA1 GLN 817 H -0.32 0.69 -0.07 -0.55 8.47 8.23 3hdzA1 GLN 817 HA -0.26 0.00 0.51 -0.75 4.36 3.85 3hdzA1 GLN 817 HB2 -1.04 0.00 0.20 -0.04 2.15 1.27 3hdzA1 GLN 817 HB3 -1.31 0.00 0.02 -0.04 2.02 0.69 3hdzA1 GLN 817 HG2 -0.81 0.19 0.07 -0.04 2.40 1.81 3hdzA1 GLN 817 HG3 -2.61 -0.03 -0.04 -0.04 2.39 -0.33 3hdzA1 GLN 817 HE21 -0.31 -0.03 0.01 -0.04 6.97 6.59 3hdzA1 GLN 817 HE22 -0.48 0.02 -0.02 -0.04 7.69 7.17 3hdzA1 VAL 818 H -0.07 0.63 -0.09 -0.55 8.24 8.17 3hdzA1 VAL 818 HA 0.08 0.03 0.48 -0.75 4.13 3.97 3hdzA1 VAL 818 HB 0.04 0.13 0.15 -0.04 2.12 2.41 3hdzA1 VAL 818 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 3hdzA1 VAL 818 HG23 0.16 0.06 -0.03 -0.04 0.95 1.10 3hdzA1 GLY 819 H 0.01 0.51 -0.18 -0.55 8.43 8.23 3hdzA1 GLY 819 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 3hdzA1 GLY 819 HA3 0.03 0.07 0.32 -0.51 4.01 3.93 3hdzA1 PHE 820 H 0.14 0.59 -0.15 -0.55 8.34 8.37 3hdzA1 PHE 820 HA 0.01 -0.00 0.51 -0.75 4.62 4.38 3hdzA1 PHE 820 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 3hdzA1 PHE 820 HB3 -0.07 0.09 0.20 -0.04 3.06 3.24 3hdzA1 PHE 820 HD2 -0.00 0.03 -0.04 -0.04 7.28 7.23 3hdzA1 PHE 820 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 3hdzA1 PHE 820 HZ 0.03 0.03 -0.03 -0.04 7.32 7.30 3hdzA1 ILE 821 H 0.11 0.68 -0.03 -0.55 8.25 8.47 3hdzA1 ILE 821 HA -0.04 -0.04 0.52 -0.75 4.18 3.86 3hdzA1 ILE 821 HB 0.09 0.12 0.21 -0.04 1.89 2.27 3hdzA1 ILE 821 HG12 0.17 -0.01 0.06 -0.04 1.49 1.67 3hdzA1 ILE 821 HG13 0.19 0.01 0.10 -0.04 1.21 1.47 3hdzA1 ILE 821 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 3hdzA1 ILE 821 HD13 0.28 -0.00 -0.10 -0.04 0.88 1.02 3hdzA1 ASP 822 H 0.02 0.61 -0.14 -0.55 8.40 8.35 3hdzA1 ASP 822 HA -0.01 -0.01 0.47 -0.75 4.63 4.33 3hdzA1 ASP 822 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 3hdzA1 ASP 822 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.61 3hdzA1 ALA 823 H -0.04 0.51 -0.08 -0.55 8.40 8.25 3hdzA1 ALA 823 HA -0.01 0.06 0.34 -0.75 4.34 3.98 3hdzA1 ALA 823 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 3hdzA1 ILE 824 H -0.23 0.48 -0.03 -0.55 8.25 7.92 3hdzA1 ILE 824 HA 0.08 0.17 0.81 -0.75 4.18 4.49 3hdzA1 ILE 824 HB -1.10 0.14 0.13 -0.04 1.89 1.02 3hdzA1 ILE 824 HG12 -0.10 -0.05 -0.12 -0.04 1.49 1.18 3hdzA1 ILE 824 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.10 3hdzA1 ILE 824 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 3hdzA1 ILE 824 HD13 0.17 0.02 -0.06 -0.04 0.88 0.97 3hdzA1 CYS 825 H -0.23 0.30 0.14 -0.55 8.50 8.16 3hdzA1 CYS 825 HA -0.15 0.12 0.38 -0.75 4.58 4.17 3hdzA1 CYS 825 HB2 -0.00 0.06 0.26 -0.04 2.97 3.24 3hdzA1 CYS 825 HB3 0.22 0.01 -0.02 -0.04 2.97 3.13 3hdzA1 LEU 826 H -0.01 0.72 0.19 -0.55 8.37 8.74 3hdzA1 LEU 826 HA 0.10 0.02 0.31 -0.75 4.35 4.02 3hdzA1 LEU 826 HB2 -0.01 0.16 0.16 -0.04 1.64 1.91 3hdzA1 LEU 826 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 3hdzA1 LEU 826 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 3hdzA1 LEU 826 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 3hdzA1 LEU 826 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 3hdzA1 GLN 827 H -0.05 0.24 -0.26 -0.55 8.47 7.85 3hdzA1 GLN 827 HA -0.23 0.05 0.36 -0.75 4.36 3.79 3hdzA1 GLN 827 HB2 -0.10 0.08 -0.07 -0.04 2.15 2.01 3hdzA1 GLN 827 HB3 -1.05 -0.01 -0.06 -0.04 2.02 0.86 3hdzA1 GLN 827 HG2 -0.32 -0.02 0.00 -0.04 2.40 2.02 3hdzA1 GLN 827 HG3 -0.14 0.02 -0.00 -0.04 2.39 2.23 3hdzA1 GLN 827 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 3hdzA1 GLN 827 HE22 -0.02 0.11 -0.05 -0.04 7.69 7.68 3hdzA1 LEU 828 H 0.02 0.28 -0.38 -0.55 8.37 7.74 3hdzA1 LEU 828 HA 0.33 0.03 0.47 -0.75 4.35 4.43 3hdzA1 LEU 828 HB2 0.14 0.06 0.10 -0.04 1.64 1.89 3hdzA1 LEU 828 HB3 -0.34 0.17 0.17 -0.04 1.64 1.60 3hdzA1 LEU 828 HG -0.44 -0.03 -0.22 -0.04 1.64 0.91 3hdzA1 LEU 828 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 3hdzA1 LEU 828 HD23 -0.54 0.00 -0.13 -0.04 0.89 0.19 3hdzA1 TYR 829 H -0.10 0.52 -0.01 -0.55 8.29 8.15 3hdzA1 TYR 829 HA 0.01 0.04 0.39 -0.75 4.56 4.25 3hdzA1 TYR 829 HB2 -0.04 0.07 0.03 -0.04 3.06 3.07 3hdzA1 TYR 829 HB3 -0.07 -0.09 -0.08 -0.04 2.98 2.70 3hdzA1 TYR 829 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.93 3hdzA1 TYR 829 HE2 -0.04 0.00 -0.09 -0.04 6.85 6.68 3hdzA1 GLU 830 H 0.05 0.59 -0.20 -0.55 8.60 8.49 3hdzA1 GLU 830 HA 0.08 0.02 0.52 -0.75 4.29 4.15 3hdzA1 GLU 830 HB2 -0.07 0.08 0.15 -0.04 2.09 2.21 3hdzA1 GLU 830 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.84 3hdzA1 GLU 830 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 3hdzA1 GLU 830 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 3hdzA1 ALA 831 H 0.02 0.54 -0.17 -0.55 8.40 8.24 3hdzA1 ALA 831 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3hdzA1 ALA 831 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 3hdzA1 LEU 832 H 0.17 0.59 -0.14 -0.55 8.37 8.44 3hdzA1 LEU 832 HA 0.31 0.01 0.43 -0.75 4.35 4.34 3hdzA1 LEU 832 HB2 0.14 0.03 0.05 -0.04 1.64 1.82 3hdzA1 LEU 832 HB3 0.16 0.06 0.08 -0.04 1.64 1.90 3hdzA1 LEU 832 HG 0.16 0.02 -0.16 -0.04 1.64 1.62 3hdzA1 LEU 832 HD13 0.26 -0.02 -0.01 -0.04 0.93 1.12 3hdzA1 LEU 832 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 3hdzA1 THR 833 H 0.14 0.45 -0.33 -0.55 8.28 7.99 3hdzA1 THR 833 HA 0.12 0.17 0.27 -0.75 4.39 4.19 3hdzA1 THR 833 HB 0.14 0.13 0.10 -0.04 4.32 4.65 3hdzA1 THR 833 HG23 0.21 -0.02 -0.03 -0.04 1.22 1.34 3hdzA1 HIS 834 H 0.17 0.42 -0.29 -0.55 8.41 8.17 3hdzA1 HIS 834 HA 0.02 -0.01 0.43 -0.75 4.63 4.31 3hdzA1 HIS 834 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.26 3hdzA1 HIS 834 HB3 -0.04 0.17 0.13 -0.04 3.20 3.41 3hdzA1 HIS 834 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.88 3hdzA1 HIS 834 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 3hdzA1 VAL 835 H 0.15 0.37 -0.29 -0.55 8.24 7.92 3hdzA1 VAL 835 HA 0.05 -0.01 0.43 -0.75 4.13 3.85 3hdzA1 VAL 835 HB 0.19 0.13 0.15 -0.04 2.12 2.55 3hdzA1 VAL 835 HG13 -0.20 -0.03 -0.09 -0.04 0.97 0.61 3hdzA1 VAL 835 HG23 0.08 0.02 -0.01 -0.04 0.95 1.00 3hdzA1 SER 836 H 0.10 0.63 -0.09 -0.55 8.46 8.56 3hdzA1 SER 836 HA 0.03 0.07 0.62 -0.75 4.49 4.45 3hdzA1 SER 836 HB2 0.07 0.04 -0.10 -0.04 3.95 3.91 3hdzA1 SER 836 HB3 0.12 -0.04 0.09 -0.04 3.93 4.05 3hdzA1 GLU 837 H 0.01 0.17 0.08 -0.55 8.60 8.32 3hdzA1 GLU 837 HA 0.06 0.17 0.45 -0.75 4.29 4.22 3hdzA1 GLU 837 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 3hdzA1 GLU 837 HB3 -0.01 0.08 0.15 -0.04 1.99 2.16 3hdzA1 GLU 837 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 3hdzA1 GLU 837 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.22 3hdzA1 ASP 838 H 0.07 0.14 -0.30 -0.55 8.40 7.76 3hdzA1 ASP 838 HA 0.12 0.01 0.41 -0.75 4.63 4.42 3hdzA1 ASP 838 HB2 0.10 0.15 -0.06 -0.04 2.71 2.86 3hdzA1 ASP 838 HB3 0.12 0.24 0.22 -0.04 2.70 3.24 3hdzA1 CYS 839 H 0.12 0.64 -0.36 -0.55 8.50 8.35 3hdzA1 CYS 839 HA -0.02 0.08 0.76 -0.75 4.58 4.64 3hdzA1 CYS 839 HB2 0.10 0.26 -0.06 -0.04 2.97 3.23 3hdzA1 CYS 839 HB3 0.01 -0.14 0.05 -0.04 2.97 2.85 3hdzA1 PHE 840 H 0.19 0.60 -0.15 -0.55 8.34 8.44 3hdzA1 PHE 840 HA -0.03 -0.02 0.41 -0.75 4.62 4.23 3hdzA1 PHE 840 HB2 0.00 0.13 0.20 -0.04 3.15 3.44 3hdzA1 PHE 840 HB3 0.00 0.05 0.11 -0.04 3.06 3.18 3hdzA1 PHE 840 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 3hdzA1 PHE 840 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 3hdzA1 PHE 840 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 3hdzA1 PRO 841 HA -0.27 -0.01 0.42 -0.51 4.44 4.07 3hdzA1 PRO 841 HB2 -0.18 0.04 -0.05 -0.04 2.28 2.05 3hdzA1 PRO 841 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 3hdzA1 PRO 841 HG2 0.31 0.09 0.03 -0.04 2.03 2.42 3hdzA1 PRO 841 HG3 0.17 -0.00 0.03 -0.04 2.03 2.19 3hdzA1 PRO 841 HD2 -0.04 0.22 -0.30 -0.04 3.68 3.51 3hdzA1 PRO 841 HD3 0.21 0.10 -0.04 -0.04 3.65 3.88 3hdzA1 LEU 842 H -0.55 0.46 -0.30 -0.55 8.37 7.43 3hdzA1 LEU 842 HA -0.43 0.10 0.54 -0.75 4.35 3.81 3hdzA1 LEU 842 HB2 -0.32 0.14 0.12 -0.04 1.64 1.54 3hdzA1 LEU 842 HB3 -0.70 -0.03 -0.02 -0.04 1.64 0.86 3hdzA1 LEU 842 HG -1.17 -0.04 0.02 -0.04 1.64 0.41 3hdzA1 LEU 842 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 3hdzA1 LEU 842 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.63 3hdzA1 LEU 843 H -0.31 0.29 -0.05 -0.55 8.37 7.75 3hdzA1 LEU 843 HA -0.16 -0.01 0.44 -0.75 4.35 3.86 3hdzA1 LEU 843 HB2 -0.10 0.09 0.07 -0.04 1.64 1.66 3hdzA1 LEU 843 HB3 -0.40 0.05 0.06 -0.04 1.64 1.31 3hdzA1 LEU 843 HG 0.06 -0.04 -0.35 -0.04 1.64 1.27 3hdzA1 LEU 843 HD13 0.13 0.01 -0.05 -0.04 0.93 0.97 3hdzA1 LEU 843 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 3hdzA1 ASP 844 H -0.78 0.66 -0.03 -0.55 8.40 7.71 3hdzA1 ASP 844 HA -0.32 -0.01 0.37 -0.75 4.63 3.91 3hdzA1 ASP 844 HB2 -1.08 0.05 0.04 -0.04 2.71 1.68 3hdzA1 ASP 844 HB3 -0.32 0.09 0.11 -0.04 2.70 2.54 3hdzA1 GLY 845 H -0.26 0.59 -0.14 -0.55 8.43 8.08 3hdzA1 GLY 845 HA2 -0.07 -0.11 0.37 -0.51 4.01 3.69 3hdzA1 GLY 845 HA3 -0.12 0.44 0.39 -0.51 4.01 4.21 3hdzA1 CYS 846 H -0.22 0.53 -0.14 -0.55 8.50 8.12 3hdzA1 CYS 846 HA -0.01 0.27 0.56 -0.75 4.58 4.64 3hdzA1 CYS 846 HB2 -0.29 0.11 0.08 -0.04 2.97 2.82 3hdzA1 CYS 846 HB3 -0.08 0.06 0.13 -0.04 2.97 3.04 3hdzA1 ARG 847 H -0.08 0.65 -0.08 -0.55 8.46 8.39 3hdzA1 ARG 847 HA 0.02 -0.03 0.45 -0.75 4.34 4.01 3hdzA1 ARG 847 HB2 -0.04 0.12 0.15 -0.04 1.90 2.08 3hdzA1 ARG 847 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.73 3hdzA1 ARG 847 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.54 3hdzA1 ARG 847 HG3 -0.05 0.29 0.03 -0.04 1.67 1.90 3hdzA1 ARG 847 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 3hdzA1 ARG 847 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3hdzA1 LYS 848 H -0.04 0.60 -0.10 -0.55 8.42 8.33 3hdzA1 LYS 848 HA -0.04 -0.02 0.45 -0.75 4.32 3.95 3hdzA1 LYS 848 HB2 -0.01 0.20 0.16 -0.04 1.87 2.18 3hdzA1 LYS 848 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.65 3hdzA1 LYS 848 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 3hdzA1 LYS 848 HG3 -0.04 0.17 0.05 -0.04 1.46 1.61 3hdzA1 LYS 848 HD2 -0.02 0.04 -0.07 -0.04 1.69 1.60 3hdzA1 LYS 848 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 3hdzA1 LYS 848 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3hdzA1 LYS 848 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 3hdzA1 ASN 849 H 0.06 0.61 -0.16 -0.55 8.53 8.49 3hdzA1 ASN 849 HA 0.12 -0.06 0.52 -0.75 4.76 4.58 3hdzA1 ASN 849 HB2 0.20 0.25 0.24 -0.04 2.88 3.53 3hdzA1 ASN 849 HB3 0.44 -0.15 0.05 -0.04 2.79 3.09 3hdzA1 ASN 849 HD21 0.09 0.35 -0.23 -0.04 7.03 7.20 3hdzA1 ASN 849 HD22 0.12 0.57 -0.11 -0.04 7.74 8.28 3hdzA1 ARG 850 H 0.12 0.60 -0.09 -0.55 8.46 8.53 3hdzA1 ARG 850 HA 0.28 -0.04 0.48 -0.75 4.34 4.30 3hdzA1 ARG 850 HB2 0.10 0.07 0.14 -0.04 1.90 2.17 3hdzA1 ARG 850 HB3 0.06 0.14 0.15 -0.04 1.80 2.11 3hdzA1 ARG 850 HG2 0.09 -0.05 -0.09 -0.04 1.67 1.57 3hdzA1 ARG 850 HG3 0.11 -0.05 0.09 -0.04 1.67 1.78 3hdzA1 ARG 850 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 3hdzA1 ARG 850 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 3hdzA1 GLN 851 H 0.01 0.56 -0.13 -0.55 8.47 8.36 3hdzA1 GLN 851 HA -0.02 -0.01 0.43 -0.75 4.36 4.01 3hdzA1 GLN 851 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.18 3hdzA1 GLN 851 HB3 -0.08 0.21 0.20 -0.04 2.02 2.30 3hdzA1 GLN 851 HG2 -0.12 -0.04 -0.26 -0.04 2.40 1.94 3hdzA1 GLN 851 HG3 -0.06 -0.03 0.00 -0.04 2.39 2.26 3hdzA1 GLN 851 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.83 3hdzA1 GLN 851 HE22 -0.06 0.02 0.03 -0.04 7.69 7.64 3hdzA1 LYS 852 H -0.22 0.45 -0.16 -0.55 8.42 7.94 3hdzA1 LYS 852 HA -0.51 0.02 0.44 -0.75 4.32 3.51 3hdzA1 LYS 852 HB2 -0.86 0.13 0.22 -0.04 1.87 1.32 3hdzA1 LYS 852 HB3 -2.36 -0.05 0.01 -0.04 1.79 -0.66 3hdzA1 LYS 852 HG2 -0.49 0.09 0.09 -0.04 1.46 1.11 3hdzA1 LYS 852 HG3 -0.82 -0.06 0.04 -0.04 1.46 0.58 3hdzA1 LYS 852 HD2 -1.57 -0.02 0.02 -0.04 1.69 0.09 3hdzA1 LYS 852 HD3 -0.64 0.00 0.03 -0.04 1.68 1.03 3hdzA1 LYS 852 HE2 -0.36 0.02 0.01 -0.04 2.99 2.62 3hdzA1 LYS 852 HE3 -0.66 -0.06 0.02 -0.04 2.99 2.25 3hdzA1 TRP 853 H -0.02 0.66 -0.01 -0.55 7.97 8.05 3hdzA1 TRP 853 HA 0.07 0.01 0.52 -0.75 4.62 4.46 3hdzA1 TRP 853 HB2 0.08 0.12 0.17 -0.04 3.23 3.55 3hdzA1 TRP 853 HB3 0.09 -0.01 0.06 -0.04 3.23 3.33 3hdzA1 TRP 853 HD1 0.21 0.08 -0.16 -0.04 7.22 7.31 3hdzA1 TRP 853 HE1 0.18 0.02 -0.05 -0.04 10.20 10.31 3hdzA1 TRP 853 HE3 0.18 -0.04 0.09 -0.04 7.59 7.78 3hdzA1 TRP 853 HZ2 -0.11 0.01 -0.06 -0.04 7.44 7.24 3hdzA1 TRP 853 HZ3 0.15 0.01 -0.05 -0.04 7.13 7.20 3hdzA1 TRP 853 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.09 3hdzA1 GLN 854 H 0.15 0.70 -0.08 -0.55 8.47 8.69 3hdzA1 GLN 854 HA 0.11 -0.04 0.40 -0.75 4.36 4.08 3hdzA1 GLN 854 HB2 0.08 0.00 0.12 -0.04 2.15 2.30 3hdzA1 GLN 854 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 3hdzA1 GLN 854 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 3hdzA1 GLN 854 HG3 0.02 0.01 -0.17 -0.04 2.39 2.21 3hdzA1 GLN 854 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 3hdzA1 GLN 854 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3hdzA1 ALA 855 H -0.05 0.48 -0.26 -0.55 8.40 8.04 3hdzA1 ALA 855 HA -0.02 0.00 0.49 -0.75 4.34 4.06 3hdzA1 ALA 855 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 3hdzA1 LEU 856 H 0.01 0.33 -0.20 -0.55 8.37 7.96 3hdzA1 LEU 856 HA 0.04 0.06 0.55 -0.75 4.35 4.24 3hdzA1 LEU 856 HB2 0.27 0.08 0.19 -0.04 1.64 2.14 3hdzA1 LEU 856 HB3 0.18 -0.07 0.06 -0.04 1.64 1.78 3hdzA1 LEU 856 HG -0.11 0.20 0.10 -0.04 1.64 1.79 3hdzA1 LEU 856 HD13 0.14 -0.04 0.00 -0.04 0.93 0.99 3hdzA1 LEU 856 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3hdzA1 ALA 857 H 0.12 0.37 -0.17 -0.55 8.40 8.17 3hdzA1 ALA 857 HA 0.09 0.01 0.37 -0.75 4.34 4.06 3hdzA1 ALA 857 HB3 0.10 -0.05 -0.07 -0.04 1.41 1.35 3hdzA1 GLU 858 H 0.04 0.37 -0.32 -0.55 8.60 8.15 3hdzA1 GLU 858 HA 0.03 0.13 0.35 -0.75 4.29 4.04 3hdzA1 GLU 858 HB2 0.02 -0.06 0.04 -0.04 2.09 2.04 3hdzA1 GLU 858 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 3hdzA1 GLU 858 HG2 0.01 0.18 0.12 -0.04 2.34 2.61 3hdzA1 GLU 858 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30