============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 19 0.840 33.199 45.272 -0.674 -99.200 -91.000 TYR 22 0.840 42.867 45.973 -10.251 -99.200 -91.000 TRP 31 1.040 46.913 42.044 -19.129 -99.200 -91.000 TRP6 31 1.020 47.360 40.320 -17.560 -99.200 -91.000 TRP 51 1.040 18.920 35.381 -5.565 -99.200 -91.000 TRP6 51 1.020 18.253 35.342 -7.821 -99.200 -91.000 PHE 58 1.000 16.702 27.133 -9.509 -99.200 -91.000 HIS 62 0.900 15.213 16.464 -14.422 -99.200 -91.000 TYR 72 0.840 19.759 33.160 -22.270 -99.200 -91.000 TRP 74 1.040 26.481 32.678 -17.641 -99.200 -91.000 TRP6 74 1.020 28.068 34.352 -17.096 -99.200 -91.000 PHE 80 1.000 17.501 43.808 -14.145 -99.200 -91.000 TRP 84 1.040 19.589 47.795 -7.755 -99.200 -91.000 TRP6 84 1.020 17.482 48.831 -7.974 -99.200 -91.000 TYR 87 0.840 18.563 53.356 -10.811 -99.200 -91.000 PHE 97 1.000 32.088 45.726 -14.148 -99.200 -91.000 TYR 114 0.840 31.438 53.863 -24.889 -99.200 -91.000 HIS 119 0.900 27.251 46.518 -26.376 -99.200 -91.000 TYR 122 0.840 19.822 49.026 -22.961 -99.200 -91.000 HIS 128 0.900 18.792 57.772 -13.610 -99.200 -91.000 TYR 134 0.840 16.243 45.572 -3.059 -99.200 -91.000 TYR 137 0.840 17.514 44.421 -8.820 -99.200 -91.000 PHE 160 1.000 10.220 28.168 -17.646 -99.200 -91.000 TYR 167 0.840 8.747 34.256 -8.302 -99.200 -91.000 TRP 183 1.040 -3.962 47.275 -17.141 -99.200 -91.000 TRP6 183 1.020 -3.161 45.052 -17.002 -99.200 -91.000 PHE 186 1.000 2.712 43.584 -17.041 -99.200 -91.000 TYR 187 0.840 5.039 48.644 -24.103 -99.200 -91.000 HIS 197 0.900 15.865 36.713 -23.834 -99.200 -91.000 TYR 206 0.840 33.933 42.724 -26.428 -99.200 -91.000 PHE 208 1.000 32.609 30.778 -26.954 -99.200 -91.000 PHE 211 1.000 36.336 30.301 -22.697 -99.200 -91.000 PHE 220 1.000 36.970 34.351 -19.468 -99.200 -91.000 TYR 235 0.840 24.874 30.705 -27.139 -99.200 -91.000 PHE 245 1.000 8.370 39.190 -20.455 -99.200 -91.000 HIS 246 0.900 5.951 43.534 -25.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p93D1 GLN 527 HA 0.01 -0.03 0.14 -0.75 4.36 3.73 1p93D1 GLN 527 HB2 0.00 -0.03 0.10 -0.04 2.15 2.19 1p93D1 GLN 527 HB3 0.01 0.00 0.11 -0.04 2.02 2.09 1p93D1 GLN 527 HG2 0.01 0.01 0.04 -0.04 2.40 2.41 1p93D1 GLN 527 HG3 0.01 -0.02 0.03 -0.04 2.39 2.36 1p93D1 GLN 527 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 1p93D1 GLN 527 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1p93D1 LEU 528 H 0.01 0.23 -0.02 -0.55 8.37 8.04 1p93D1 LEU 528 HA 0.01 -0.02 0.34 -0.75 4.35 3.92 1p93D1 LEU 528 HB2 0.01 0.69 0.87 -0.04 1.64 3.16 1p93D1 LEU 528 HB3 0.01 -0.23 0.15 -0.04 1.64 1.52 1p93D1 LEU 528 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1p93D1 LEU 528 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1p93D1 LEU 528 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1p93D1 THR 529 H 0.01 0.11 -0.06 -0.55 8.28 7.79 1p93D1 THR 529 HA 0.01 0.15 0.61 -0.75 4.39 4.41 1p93D1 THR 529 HB 0.00 0.07 0.08 -0.04 4.32 4.43 1p93D1 THR 529 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1p93D1 PRO 530 HA 0.01 0.19 1.21 -0.51 4.44 5.35 1p93D1 PRO 530 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 1p93D1 PRO 530 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1p93D1 PRO 530 HG2 0.01 0.06 0.16 -0.04 2.03 2.21 1p93D1 PRO 530 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1p93D1 PRO 530 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1p93D1 PRO 530 HD3 0.01 0.10 0.15 -0.04 3.65 3.86 1p93D1 THR 531 H 0.01 0.08 0.15 -0.55 8.28 7.97 1p93D1 THR 531 HA -0.00 0.18 0.41 -0.75 4.39 4.22 1p93D1 THR 531 HB 0.01 -0.52 0.20 -0.04 4.32 3.97 1p93D1 THR 531 HG23 -0.01 -0.06 0.18 -0.04 1.22 1.29 1p93D1 LEU 532 H -0.01 0.06 0.24 -0.55 8.37 8.12 1p93D1 LEU 532 HA 0.01 0.28 0.85 -0.75 4.35 4.74 1p93D1 LEU 532 HB2 -0.06 0.04 0.04 -0.04 1.64 1.62 1p93D1 LEU 532 HB3 -0.06 0.01 0.06 -0.04 1.64 1.60 1p93D1 LEU 532 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1p93D1 LEU 532 HD13 0.03 0.01 0.14 -0.04 0.93 1.06 1p93D1 LEU 532 HD23 -0.28 0.02 0.01 -0.04 0.89 0.60 1p93D1 VAL 533 H 0.01 -0.10 0.18 -0.55 8.24 7.78 1p93D1 VAL 533 HA 0.04 0.20 0.52 -0.75 4.13 4.14 1p93D1 VAL 533 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1p93D1 VAL 533 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1p93D1 VAL 533 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1p93D1 SER 534 H 0.03 -0.06 -0.07 -0.55 8.46 7.81 1p93D1 SER 534 HA 0.05 0.10 0.29 -0.75 4.49 4.18 1p93D1 SER 534 HB2 0.03 0.14 -0.01 -0.04 3.95 4.08 1p93D1 SER 534 HB3 0.03 -0.05 0.13 -0.04 3.93 4.00 1p93D1 LEU 535 H 0.03 -0.02 -0.91 -0.55 8.37 6.92 1p93D1 LEU 535 HA 0.04 0.07 0.31 -0.75 4.35 4.01 1p93D1 LEU 535 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.55 1p93D1 LEU 535 HB3 0.03 -0.02 0.13 -0.04 1.64 1.74 1p93D1 LEU 535 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1p93D1 LEU 535 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1p93D1 LEU 535 HD23 0.02 0.00 0.08 -0.04 0.89 0.95 1p93D1 LEU 536 H 0.05 0.33 0.03 -0.55 8.37 8.23 1p93D1 LEU 536 HA 0.04 0.04 0.28 -0.75 4.35 3.96 1p93D1 LEU 536 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 1p93D1 LEU 536 HB3 0.05 0.04 -0.00 -0.04 1.64 1.69 1p93D1 LEU 536 HG 0.08 0.12 0.27 -0.04 1.64 2.06 1p93D1 LEU 536 HD13 0.09 0.01 -0.16 -0.04 0.93 0.82 1p93D1 LEU 536 HD23 0.13 -0.03 0.08 -0.04 0.89 1.03 1p93D1 GLU 537 H 0.05 0.39 -0.82 -0.55 8.60 7.67 1p93D1 GLU 537 HA 0.05 0.03 0.57 -0.75 4.29 4.18 1p93D1 GLU 537 HB2 0.09 -0.12 -0.00 -0.04 2.09 2.01 1p93D1 GLU 537 HB3 0.08 0.15 0.00 -0.04 1.99 2.18 1p93D1 GLU 537 HG2 0.14 0.09 -0.19 -0.04 2.34 2.34 1p93D1 GLU 537 HG3 0.29 -0.02 -0.21 -0.04 2.34 2.36 1p93D1 VAL 538 H 0.09 0.70 0.28 -0.55 8.24 8.76 1p93D1 VAL 538 HA 0.11 0.10 0.69 -0.75 4.13 4.27 1p93D1 VAL 538 HB 0.07 -0.07 0.10 -0.04 2.12 2.18 1p93D1 VAL 538 HG13 0.07 0.04 0.07 -0.04 0.97 1.11 1p93D1 VAL 538 HG23 0.06 0.05 -0.01 -0.04 0.95 1.01 1p93D1 ILE 539 H 0.12 0.34 -0.35 -0.55 8.25 7.81 1p93D1 ILE 539 HA 0.12 0.09 0.58 -0.75 4.18 4.22 1p93D1 ILE 539 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 1p93D1 ILE 539 HG12 0.13 0.01 -0.19 -0.04 1.49 1.41 1p93D1 ILE 539 HG13 0.46 0.04 -0.65 -0.04 1.21 1.03 1p93D1 ILE 539 HG23 0.02 0.03 -0.21 -0.04 0.93 0.72 1p93D1 ILE 539 HD13 -0.48 0.01 -0.10 -0.04 0.88 0.27 1p93D1 GLU 540 H 0.18 0.08 -0.68 -0.55 8.60 7.63 1p93D1 GLU 540 HA 0.15 -0.00 0.43 -0.75 4.29 4.12 1p93D1 GLU 540 HB2 0.14 0.03 0.23 -0.04 2.09 2.45 1p93D1 GLU 540 HB3 0.21 0.12 0.20 -0.04 1.99 2.48 1p93D1 GLU 540 HG2 0.25 -0.13 0.03 -0.04 2.34 2.45 1p93D1 GLU 540 HG3 0.11 0.17 -0.13 -0.04 2.34 2.44 1p93D1 PRO 541 HA 0.07 0.02 0.30 -0.51 4.44 4.33 1p93D1 PRO 541 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 1p93D1 PRO 541 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1p93D1 PRO 541 HG2 -0.17 -0.03 -0.10 -0.04 2.03 1.68 1p93D1 PRO 541 HG3 -0.28 -0.00 -0.05 -0.04 2.03 1.65 1p93D1 PRO 541 HD2 -0.37 -0.00 0.19 -0.04 3.68 3.46 1p93D1 PRO 541 HD3 -0.05 0.26 0.27 -0.04 3.65 4.09 1p93D1 GLU 542 H 0.04 0.08 0.12 -0.55 8.60 8.29 1p93D1 GLU 542 HA 0.04 0.20 0.89 -0.75 4.29 4.66 1p93D1 GLU 542 HB2 0.06 -0.05 0.05 -0.04 2.09 2.11 1p93D1 GLU 542 HB3 0.06 0.00 0.04 -0.04 1.99 2.06 1p93D1 GLU 542 HG2 0.06 0.17 -0.16 -0.04 2.34 2.37 1p93D1 GLU 542 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.30 1p93D1 VAL 543 H 0.01 0.12 0.13 -0.55 8.24 7.95 1p93D1 VAL 543 HA -0.04 0.01 0.37 -0.75 4.13 3.71 1p93D1 VAL 543 HB -0.15 0.06 0.07 -0.04 2.12 2.05 1p93D1 VAL 543 HG13 -0.02 0.01 0.07 -0.04 0.97 0.99 1p93D1 VAL 543 HG23 -0.10 -0.02 0.03 -0.04 0.95 0.81 1p93D1 LEU 544 H -0.04 0.07 0.20 -0.55 8.37 8.04 1p93D1 LEU 544 HA 0.08 0.15 0.65 -0.75 4.35 4.48 1p93D1 LEU 544 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 1p93D1 LEU 544 HB3 0.05 -0.03 0.13 -0.04 1.64 1.75 1p93D1 LEU 544 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1p93D1 LEU 544 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1p93D1 LEU 544 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 1p93D1 TYR 545 H 0.19 0.23 0.14 -0.55 8.29 8.29 1p93D1 TYR 545 HA 0.02 0.05 0.96 -0.75 4.56 4.84 1p93D1 TYR 545 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 1p93D1 TYR 545 HB3 0.02 -0.08 -0.06 -0.04 2.98 2.81 1p93D1 TYR 545 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.99 1p93D1 TYR 545 HE2 0.01 0.05 -0.08 -0.04 6.85 6.79 1p93D1 ALA 546 H 0.04 0.01 0.04 -0.55 8.40 7.95 1p93D1 ALA 546 HA 0.01 0.11 0.26 -0.75 4.34 3.96 1p93D1 ALA 546 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 1p93D1 GLY 547 H 0.11 0.04 -0.06 -0.55 8.43 7.98 1p93D1 GLY 547 HA2 0.07 0.02 0.26 -0.51 4.01 3.85 1p93D1 GLY 547 HA3 0.06 0.24 0.76 -0.51 4.01 4.55 1p93D1 TYR 548 H 0.16 -0.12 -0.10 -0.55 8.29 7.68 1p93D1 TYR 548 HA -0.05 0.12 0.33 -0.75 4.56 4.21 1p93D1 TYR 548 HB2 -0.04 -0.00 0.05 -0.04 3.06 3.02 1p93D1 TYR 548 HB3 -0.03 0.03 -0.00 -0.04 2.98 2.94 1p93D1 TYR 548 HD2 -0.07 0.07 0.09 -0.04 7.15 7.20 1p93D1 TYR 548 HE2 -0.13 0.05 -0.01 -0.04 6.85 6.73 1p93D1 ASP 549 H -0.10 0.13 0.15 -0.55 8.40 8.03 1p93D1 ASP 549 HA -0.08 0.28 0.86 -0.75 4.63 4.93 1p93D1 ASP 549 HB2 -0.04 0.07 0.06 -0.04 2.71 2.76 1p93D1 ASP 549 HB3 -0.17 -0.01 -0.00 -0.04 2.70 2.48 1p93D1 SER 550 H -1.31 -0.03 -0.06 -0.55 8.46 6.52 1p93D1 SER 550 HA -0.77 0.03 0.31 -0.75 4.49 3.31 1p93D1 SER 550 HB2 -0.16 0.02 -0.06 -0.04 3.95 3.71 1p93D1 SER 550 HB3 -0.21 -0.03 -0.08 -0.04 3.93 3.57 1p93D1 SER 551 H -0.17 1.01 0.77 -0.55 8.46 9.53 1p93D1 SER 551 HA -0.09 -0.04 0.33 -0.75 4.49 3.94 1p93D1 SER 551 HB2 -0.06 -0.05 0.05 -0.04 3.95 3.85 1p93D1 SER 551 HB3 -0.08 0.01 0.19 -0.04 3.93 4.01 1p93D1 VAL 552 H -0.15 -0.03 -0.46 -0.55 8.24 7.05 1p93D1 VAL 552 HA -0.05 0.06 0.47 -0.75 4.13 3.84 1p93D1 VAL 552 HB -0.11 -0.07 -0.05 -0.04 2.12 1.84 1p93D1 VAL 552 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 1p93D1 VAL 552 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 1p93D1 PRO 553 HA -0.04 0.00 0.40 -0.51 4.44 4.29 1p93D1 PRO 553 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1p93D1 PRO 553 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.07 1p93D1 PRO 553 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.08 1p93D1 PRO 553 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 1p93D1 PRO 553 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1p93D1 PRO 553 HD3 -0.03 0.21 0.29 -0.04 3.65 4.08 1p93D1 ASP 554 H -0.01 0.02 0.16 -0.55 8.40 8.02 1p93D1 ASP 554 HA 0.03 0.09 0.40 -0.75 4.63 4.39 1p93D1 ASP 554 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1p93D1 ASP 554 HB3 0.02 -0.04 0.01 -0.04 2.70 2.64 1p93D1 SER 555 H -0.02 0.20 0.15 -0.55 8.46 8.24 1p93D1 SER 555 HA 0.00 0.10 0.61 -0.75 4.49 4.45 1p93D1 SER 555 HB2 -0.01 0.25 -0.08 -0.04 3.95 4.07 1p93D1 SER 555 HB3 -0.23 -0.00 -0.02 -0.04 3.93 3.63 1p93D1 THR 556 H 0.04 0.22 0.13 -0.55 8.28 8.13 1p93D1 THR 556 HA -0.03 0.08 0.38 -0.75 4.39 4.06 1p93D1 THR 556 HB 0.13 -0.07 0.20 -0.04 4.32 4.54 1p93D1 THR 556 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 1p93D1 TRP 557 H 0.30 0.18 0.03 -0.55 7.97 7.93 1p93D1 TRP 557 HA -0.02 0.05 0.37 -0.75 4.62 4.26 1p93D1 TRP 557 HB2 0.00 0.07 -0.12 -0.04 3.23 3.13 1p93D1 TRP 557 HB3 0.01 0.09 0.13 -0.04 3.23 3.42 1p93D1 TRP 557 HD1 0.01 -0.05 0.02 -0.04 7.22 7.16 1p93D1 TRP 557 HE1 0.02 0.01 -0.03 -0.04 10.20 10.15 1p93D1 TRP 557 HE3 -0.01 0.06 -0.21 -0.04 7.59 7.40 1p93D1 TRP 557 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1p93D1 TRP 557 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1p93D1 TRP 557 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 1p93D1 ARG 558 H -1.01 0.01 -0.56 -0.55 8.46 6.35 1p93D1 ARG 558 HA -1.49 0.08 0.34 -0.75 4.34 2.52 1p93D1 ARG 558 HB2 -0.93 -0.04 0.02 -0.04 1.90 0.92 1p93D1 ARG 558 HB3 -0.39 0.10 0.09 -0.04 1.80 1.56 1p93D1 ARG 558 HG2 -0.06 -0.06 -0.09 -0.04 1.67 1.41 1p93D1 ARG 558 HG3 -0.48 -0.00 0.02 -0.04 1.67 1.17 1p93D1 ARG 558 HD2 -0.10 -0.04 -0.06 -0.04 3.22 2.98 1p93D1 ARG 558 HD3 -0.18 0.00 -0.07 -0.04 3.22 2.93 1p93D1 ILE 559 H -0.34 0.50 -0.17 -0.55 8.25 7.70 1p93D1 ILE 559 HA -0.56 -0.00 0.50 -0.75 4.18 3.36 1p93D1 ILE 559 HB -0.19 0.21 0.27 -0.04 1.89 2.14 1p93D1 ILE 559 HG12 -0.25 -0.07 0.04 -0.04 1.49 1.17 1p93D1 ILE 559 HG13 -0.16 0.14 0.14 -0.04 1.21 1.29 1p93D1 ILE 559 HG23 -0.29 -0.02 -0.15 -0.04 0.93 0.43 1p93D1 ILE 559 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.67 1p93D1 MET 560 H -0.17 0.51 0.12 -0.55 8.47 8.38 1p93D1 MET 560 HA -0.22 0.00 0.43 -0.75 4.52 3.98 1p93D1 MET 560 HB2 -0.07 0.05 0.04 -0.04 2.15 2.12 1p93D1 MET 560 HB3 -0.09 0.02 0.03 -0.04 2.03 1.95 1p93D1 MET 560 HG2 -0.04 0.24 0.10 -0.04 2.63 2.88 1p93D1 MET 560 HG3 0.04 0.03 -0.02 -0.04 2.56 2.57 1p93D1 MET 560 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1p93D1 THR 561 H -0.14 0.43 -0.15 -0.55 8.28 7.87 1p93D1 THR 561 HA -0.17 0.26 0.45 -0.75 4.39 4.18 1p93D1 THR 561 HB -0.15 0.16 0.07 -0.04 4.32 4.35 1p93D1 THR 561 HG23 0.03 -0.01 0.01 -0.04 1.22 1.22 1p93D1 THR 562 H -0.27 0.32 -0.52 -0.55 8.28 7.26 1p93D1 THR 562 HA -0.14 0.07 0.47 -0.75 4.39 4.04 1p93D1 THR 562 HB -0.38 0.01 0.10 -0.04 4.32 4.00 1p93D1 THR 562 HG23 -0.18 -0.03 -0.08 -0.04 1.22 0.89 1p93D1 LEU 563 H -0.27 0.50 0.10 -0.55 8.37 8.15 1p93D1 LEU 563 HA -0.16 -0.02 0.43 -0.75 4.35 3.84 1p93D1 LEU 563 HB2 -0.24 0.17 0.23 -0.04 1.64 1.75 1p93D1 LEU 563 HB3 -0.28 -0.05 0.05 -0.04 1.64 1.32 1p93D1 LEU 563 HG -0.39 0.32 0.06 -0.04 1.64 1.58 1p93D1 LEU 563 HD13 -0.64 -0.02 -0.06 -0.04 0.93 0.17 1p93D1 LEU 563 HD23 -0.59 -0.03 -0.02 -0.04 0.89 0.21 1p93D1 ASN 564 H -0.18 0.89 -0.04 -0.55 8.53 8.65 1p93D1 ASN 564 HA -0.04 -0.03 0.48 -0.75 4.76 4.42 1p93D1 ASN 564 HB2 -0.26 0.22 0.16 -0.04 2.88 2.95 1p93D1 ASN 564 HB3 -0.25 -0.12 0.15 -0.04 2.79 2.52 1p93D1 ASN 564 HD21 -0.52 -0.10 -0.22 -0.04 7.03 6.15 1p93D1 ASN 564 HD22 -0.53 0.27 -0.11 -0.04 7.74 7.33 1p93D1 MET 565 H -0.09 0.37 -0.47 -0.55 8.47 7.73 1p93D1 MET 565 HA -0.02 -0.07 0.51 -0.75 4.52 4.19 1p93D1 MET 565 HB2 -0.06 0.18 0.31 -0.04 2.15 2.54 1p93D1 MET 565 HB3 -0.02 -0.02 0.01 -0.04 2.03 1.96 1p93D1 MET 565 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 1p93D1 MET 565 HG3 -0.00 -0.10 0.05 -0.04 2.56 2.46 1p93D1 MET 565 HE3 0.03 -0.04 -0.26 -0.04 2.10 1.79 1p93D1 LEU 566 H -0.05 0.46 -0.07 -0.55 8.37 8.16 1p93D1 LEU 566 HA 0.01 0.08 0.50 -0.75 4.35 4.18 1p93D1 LEU 566 HB2 -0.02 0.04 0.04 -0.04 1.64 1.67 1p93D1 LEU 566 HB3 -0.02 0.04 0.23 -0.04 1.64 1.85 1p93D1 LEU 566 HG 0.05 0.00 -0.32 -0.04 1.64 1.33 1p93D1 LEU 566 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 1p93D1 LEU 566 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1p93D1 GLY 567 H 0.03 1.13 0.20 -0.55 8.43 9.24 1p93D1 GLY 567 HA2 0.10 0.01 0.39 -0.51 4.01 4.01 1p93D1 GLY 567 HA3 0.12 0.07 0.35 -0.51 4.01 4.04 1p93D1 GLY 568 H 0.00 0.62 -0.32 -0.55 8.43 8.19 1p93D1 GLY 568 HA2 -0.08 -0.07 0.34 -0.51 4.01 3.69 1p93D1 GLY 568 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1p93D1 ARG 569 H 0.01 0.52 -0.36 -0.55 8.46 8.08 1p93D1 ARG 569 HA 0.01 -0.01 0.64 -0.75 4.34 4.22 1p93D1 ARG 569 HB2 0.02 0.18 0.18 -0.04 1.90 2.24 1p93D1 ARG 569 HB3 0.02 -0.07 0.11 -0.04 1.80 1.82 1p93D1 ARG 569 HG2 0.02 -0.09 0.09 -0.04 1.67 1.64 1p93D1 ARG 569 HG3 0.01 0.04 0.11 -0.04 1.67 1.78 1p93D1 ARG 569 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 1p93D1 ARG 569 HD3 0.01 0.13 0.07 -0.04 3.22 3.39 1p93D1 GLN 570 H 0.02 0.55 -0.12 -0.55 8.47 8.38 1p93D1 GLN 570 HA 0.02 0.05 0.58 -0.75 4.36 4.25 1p93D1 GLN 570 HB2 0.06 0.14 0.21 -0.04 2.15 2.52 1p93D1 GLN 570 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1p93D1 GLN 570 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.29 1p93D1 GLN 570 HG3 0.04 0.30 -0.11 -0.04 2.39 2.58 1p93D1 GLN 570 HE21 0.06 0.03 -0.02 -0.04 6.97 7.00 1p93D1 GLN 570 HE22 0.08 -0.02 -0.00 -0.04 7.69 7.71 1p93D1 VAL 571 H 0.01 0.40 -0.14 -0.55 8.24 7.95 1p93D1 VAL 571 HA 0.06 0.07 0.42 -0.75 4.13 3.93 1p93D1 VAL 571 HB -0.09 0.10 0.13 -0.04 2.12 2.23 1p93D1 VAL 571 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 1p93D1 VAL 571 HG23 -0.19 0.03 -0.05 -0.04 0.95 0.69 1p93D1 ILE 572 H -0.01 0.33 -0.16 -0.55 8.25 7.86 1p93D1 ILE 572 HA 0.02 -0.02 0.36 -0.75 4.18 3.79 1p93D1 ILE 572 HB 0.02 0.23 0.17 -0.04 1.89 2.26 1p93D1 ILE 572 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.47 1p93D1 ILE 572 HG13 -0.01 0.25 0.26 -0.04 1.21 1.67 1p93D1 ILE 572 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 1p93D1 ILE 572 HD13 0.00 -0.03 0.08 -0.04 0.88 0.89 1p93D1 ALA 573 H 0.03 0.40 -0.28 -0.55 8.40 8.00 1p93D1 ALA 573 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 1p93D1 ALA 573 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1p93D1 ALA 574 H 0.06 0.44 -0.39 -0.55 8.40 7.96 1p93D1 ALA 574 HA 0.17 0.02 0.41 -0.75 4.34 4.18 1p93D1 ALA 574 HB3 0.10 0.04 0.15 -0.04 1.41 1.66 1p93D1 VAL 575 H 0.09 0.64 -0.00 -0.55 8.24 8.41 1p93D1 VAL 575 HA 0.06 -0.02 0.38 -0.75 4.13 3.80 1p93D1 VAL 575 HB 0.06 0.12 0.26 -0.04 2.12 2.51 1p93D1 VAL 575 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1p93D1 VAL 575 HG23 0.05 0.03 0.01 -0.04 0.95 0.99 1p93D1 LYS 576 H 0.07 0.41 -0.00 -0.55 8.42 8.35 1p93D1 LYS 576 HA 0.04 -0.08 0.29 -0.75 4.32 3.82 1p93D1 LYS 576 HB2 0.06 -0.04 0.11 -0.04 1.87 1.97 1p93D1 LYS 576 HB3 0.10 0.17 0.08 -0.04 1.79 2.09 1p93D1 LYS 576 HG2 0.05 0.02 -0.10 -0.04 1.46 1.40 1p93D1 LYS 576 HG3 0.05 -0.07 0.02 -0.04 1.46 1.41 1p93D1 LYS 576 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 1p93D1 LYS 576 HD3 0.08 0.07 -0.04 -0.04 1.68 1.74 1p93D1 LYS 576 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1p93D1 LYS 576 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 1p93D1 TRP 577 H 0.25 0.50 -0.46 -0.55 7.97 7.71 1p93D1 TRP 577 HA -0.04 0.02 0.42 -0.75 4.62 4.26 1p93D1 TRP 577 HB2 -0.03 0.04 0.15 -0.04 3.23 3.35 1p93D1 TRP 577 HB3 -0.07 0.11 0.30 -0.04 3.23 3.53 1p93D1 TRP 577 HD1 -0.03 0.47 0.01 -0.04 7.22 7.63 1p93D1 TRP 577 HE1 -0.08 0.05 -0.13 -0.04 10.20 10.00 1p93D1 TRP 577 HE3 -0.12 0.10 0.02 -0.04 7.59 7.55 1p93D1 TRP 577 HZ2 -0.18 0.00 -0.11 -0.04 7.44 7.12 1p93D1 TRP 577 HZ3 -0.12 -0.05 -0.06 -0.04 7.13 6.86 1p93D1 TRP 577 HH2 -0.17 0.05 -0.24 -0.04 7.19 6.79 1p93D1 ALA 578 H -0.01 0.89 0.16 -0.55 8.40 8.89 1p93D1 ALA 578 HA -1.06 -0.02 0.46 -0.75 4.34 2.97 1p93D1 ALA 578 HB3 -0.93 -0.03 0.14 -0.04 1.41 0.55 1p93D1 LYS 579 H -0.17 0.48 -0.07 -0.55 8.42 8.11 1p93D1 LYS 579 HA 0.21 -0.11 0.30 -0.75 4.32 3.96 1p93D1 LYS 579 HB2 0.01 0.19 0.02 -0.04 1.87 2.06 1p93D1 LYS 579 HB3 0.06 -0.07 0.03 -0.04 1.79 1.77 1p93D1 LYS 579 HG2 0.20 -0.07 -0.02 -0.04 1.46 1.53 1p93D1 LYS 579 HG3 0.08 0.09 -0.10 -0.04 1.46 1.49 1p93D1 LYS 579 HD2 0.08 -0.05 -0.08 -0.04 1.69 1.60 1p93D1 LYS 579 HD3 0.05 0.02 -0.07 -0.04 1.68 1.65 1p93D1 LYS 579 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 1p93D1 LYS 579 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.98 1p93D1 ALA 580 H -0.20 0.41 -0.76 -0.55 8.40 7.30 1p93D1 ALA 580 HA -0.05 -0.04 0.47 -0.75 4.34 3.95 1p93D1 ALA 580 HB3 -0.12 0.06 0.10 -0.04 1.41 1.41 1p93D1 ILE 581 H -0.31 0.90 -0.18 -0.55 8.25 8.11 1p93D1 ILE 581 HA -0.20 0.08 0.55 -0.75 4.18 3.85 1p93D1 ILE 581 HB -0.28 -0.06 0.17 -0.04 1.89 1.68 1p93D1 ILE 581 HG12 -0.81 -0.06 0.02 -0.04 1.49 0.60 1p93D1 ILE 581 HG13 -0.85 0.31 0.32 -0.04 1.21 0.95 1p93D1 ILE 581 HG23 -0.27 -0.04 -0.13 -0.04 0.93 0.45 1p93D1 ILE 581 HD13 -1.25 -0.05 0.02 -0.04 0.88 -0.44 1p93D1 PRO 582 HA 0.03 0.01 0.45 -0.51 4.44 4.42 1p93D1 PRO 582 HB2 0.11 -0.01 0.20 -0.04 2.28 2.54 1p93D1 PRO 582 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1p93D1 PRO 582 HG2 0.07 0.00 0.14 -0.04 2.03 2.21 1p93D1 PRO 582 HG3 0.02 0.10 0.13 -0.04 2.03 2.25 1p93D1 PRO 582 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 1p93D1 PRO 582 HD3 -0.06 0.30 0.35 -0.04 3.65 4.21 1p93D1 GLY 583 H 0.05 0.17 0.20 -0.55 8.43 8.30 1p93D1 GLY 583 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1p93D1 GLY 583 HA3 0.07 0.25 0.81 -0.51 4.01 4.64 1p93D1 PHE 584 H 0.15 0.45 -0.40 -0.55 8.34 7.99 1p93D1 PHE 584 HA -0.01 0.03 0.35 -0.75 4.62 4.24 1p93D1 PHE 584 HB2 -0.13 0.03 -0.02 -0.04 3.15 2.99 1p93D1 PHE 584 HB3 -0.09 0.18 0.10 -0.04 3.06 3.20 1p93D1 PHE 584 HD2 -0.04 0.02 -0.20 -0.04 7.28 7.01 1p93D1 PHE 584 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.26 1p93D1 PHE 584 HZ 0.02 0.14 0.03 -0.04 7.32 7.47 1p93D1 ARG 585 H 0.17 0.39 0.04 -0.55 8.46 8.51 1p93D1 ARG 585 HA 0.02 0.02 0.29 -0.75 4.34 3.93 1p93D1 ARG 585 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.79 1p93D1 ARG 585 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 1p93D1 ARG 585 HG2 0.16 -0.10 0.19 -0.04 1.67 1.87 1p93D1 ARG 585 HG3 0.08 0.08 0.12 -0.04 1.67 1.91 1p93D1 ARG 585 HD2 0.03 0.30 0.10 -0.04 3.22 3.61 1p93D1 ARG 585 HD3 0.03 -0.13 0.02 -0.04 3.22 3.10 1p93D1 ASN 586 H -0.01 -0.08 -1.22 -0.55 8.53 6.67 1p93D1 ASN 586 HA -0.02 0.09 0.53 -0.75 4.76 4.60 1p93D1 ASN 586 HB2 0.00 0.23 0.06 -0.04 2.88 3.13 1p93D1 ASN 586 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 1p93D1 ASN 586 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1p93D1 ASN 586 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1p93D1 LEU 587 H -0.11 0.46 -0.00 -0.55 8.37 8.17 1p93D1 LEU 587 HA -0.01 -0.05 0.40 -0.75 4.35 3.94 1p93D1 LEU 587 HB2 -0.25 0.10 -0.04 -0.04 1.64 1.41 1p93D1 LEU 587 HB3 -0.06 -0.26 0.11 -0.04 1.64 1.39 1p93D1 LEU 587 HG -0.07 0.30 0.15 -0.04 1.64 1.98 1p93D1 LEU 587 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1p93D1 LEU 587 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 1p93D1 HIS 588 H 0.06 -0.03 0.14 -0.55 8.41 8.04 1p93D1 HIS 588 HA -0.05 0.25 0.58 -0.75 4.63 4.64 1p93D1 HIS 588 HB2 -0.04 0.13 0.07 -0.04 3.26 3.38 1p93D1 HIS 588 HB3 -0.05 -0.19 0.18 -0.04 3.20 3.10 1p93D1 HIS 588 HD2 -0.04 -0.03 0.15 -0.04 6.97 7.01 1p93D1 HIS 588 HE1 -0.02 0.10 0.04 -0.04 7.75 7.82 1p93D1 LEU 589 H 0.25 0.29 0.19 -0.55 8.37 8.54 1p93D1 LEU 589 HA -0.06 0.14 0.29 -0.75 4.35 3.97 1p93D1 LEU 589 HB2 0.06 0.12 0.15 -0.04 1.64 1.93 1p93D1 LEU 589 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 1p93D1 LEU 589 HG 0.01 0.03 0.04 -0.04 1.64 1.67 1p93D1 LEU 589 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1p93D1 LEU 589 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.67 1p93D1 ASP 590 H -0.55 0.07 -0.38 -0.55 8.40 6.99 1p93D1 ASP 590 HA -0.19 0.13 0.40 -0.75 4.63 4.21 1p93D1 ASP 590 HB2 -1.09 -0.10 0.03 -0.04 2.71 1.52 1p93D1 ASP 590 HB3 -0.33 0.07 0.03 -0.04 2.70 2.43 1p93D1 ASP 591 H -0.24 0.37 -0.21 -0.55 8.40 7.77 1p93D1 ASP 591 HA -0.12 0.06 0.54 -0.75 4.63 4.36 1p93D1 ASP 591 HB2 -0.10 0.15 0.12 -0.04 2.71 2.84 1p93D1 ASP 591 HB3 -0.09 0.04 0.04 -0.04 2.70 2.64 1p93D1 GLN 592 H -0.17 0.53 -0.09 -0.55 8.47 8.19 1p93D1 GLN 592 HA -0.36 0.05 0.31 -0.75 4.36 3.60 1p93D1 GLN 592 HB2 -0.15 0.04 0.03 -0.04 2.15 2.04 1p93D1 GLN 592 HB3 -0.45 0.01 -0.07 -0.04 2.02 1.47 1p93D1 GLN 592 HG2 -0.86 0.06 -0.15 -0.04 2.40 1.40 1p93D1 GLN 592 HG3 -0.27 -0.02 -0.54 -0.04 2.39 1.52 1p93D1 GLN 592 HE21 -0.07 0.01 -0.07 -0.04 6.97 6.80 1p93D1 GLN 592 HE22 -0.48 -0.07 -0.26 -0.04 7.69 6.84 1p93D1 MET 593 H -0.06 0.64 -0.27 -0.55 8.47 8.23 1p93D1 MET 593 HA 0.07 0.08 0.51 -0.75 4.52 4.42 1p93D1 MET 593 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 1p93D1 MET 593 HB3 -0.02 0.01 0.05 -0.04 2.03 2.03 1p93D1 MET 593 HG2 0.01 0.00 -0.09 -0.04 2.63 2.51 1p93D1 MET 593 HG3 0.03 -0.01 0.02 -0.04 2.56 2.56 1p93D1 MET 593 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1p93D1 THR 594 H -0.03 0.49 -0.09 -0.55 8.28 8.10 1p93D1 THR 594 HA 0.04 0.06 0.41 -0.75 4.39 4.14 1p93D1 THR 594 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 1p93D1 THR 594 HG23 -0.04 0.05 0.08 -0.04 1.22 1.27 1p93D1 LEU 595 H 0.05 0.63 -0.27 -0.55 8.37 8.23 1p93D1 LEU 595 HA 0.10 0.05 0.46 -0.75 4.35 4.21 1p93D1 LEU 595 HB2 0.16 0.08 0.13 -0.04 1.64 1.98 1p93D1 LEU 595 HB3 0.25 0.06 -0.03 -0.04 1.64 1.88 1p93D1 LEU 595 HG -0.02 -0.09 0.03 -0.04 1.64 1.52 1p93D1 LEU 595 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 1p93D1 LEU 595 HD23 0.06 0.05 0.11 -0.04 0.89 1.07 1p93D1 LEU 596 H 0.20 0.44 -0.13 -0.55 8.37 8.34 1p93D1 LEU 596 HA 0.20 0.01 0.38 -0.75 4.35 4.19 1p93D1 LEU 596 HB2 0.15 0.13 0.09 -0.04 1.64 1.97 1p93D1 LEU 596 HB3 0.14 -0.08 0.05 -0.04 1.64 1.71 1p93D1 LEU 596 HG 0.41 0.14 0.12 -0.04 1.64 2.27 1p93D1 LEU 596 HD13 0.21 -0.03 -0.01 -0.04 0.93 1.06 1p93D1 LEU 596 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1p93D1 GLN 597 H 0.14 0.11 -1.00 -0.55 8.47 7.17 1p93D1 GLN 597 HA 0.15 -0.01 0.34 -0.75 4.36 4.09 1p93D1 GLN 597 HB2 0.10 0.19 0.23 -0.04 2.15 2.63 1p93D1 GLN 597 HB3 0.11 -0.08 -0.03 -0.04 2.02 1.98 1p93D1 GLN 597 HG2 0.03 -0.08 -0.03 -0.04 2.40 2.28 1p93D1 GLN 597 HG3 0.05 0.17 -0.02 -0.04 2.39 2.55 1p93D1 GLN 597 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1p93D1 GLN 597 HE22 0.04 0.02 -0.07 -0.04 7.69 7.65 1p93D1 TYR 598 H 0.26 0.38 -0.12 -0.55 8.29 8.26 1p93D1 TYR 598 HA 0.11 0.17 0.92 -0.75 4.56 5.00 1p93D1 TYR 598 HB2 0.08 -0.00 -0.03 -0.04 3.06 3.07 1p93D1 TYR 598 HB3 0.08 0.06 0.10 -0.04 2.98 3.18 1p93D1 TYR 598 HD2 0.10 0.04 -0.14 -0.04 7.15 7.10 1p93D1 TYR 598 HE2 0.05 0.03 -0.09 -0.04 6.85 6.81 1p93D1 SER 599 H 0.30 0.45 0.13 -0.55 8.46 8.79 1p93D1 SER 599 HA 0.03 -0.01 0.34 -0.75 4.49 4.09 1p93D1 SER 599 HB2 0.12 -0.05 -0.08 -0.04 3.95 3.90 1p93D1 SER 599 HB3 0.22 0.14 0.21 -0.04 3.93 4.45 1p93D1 TRP 600 H 0.27 0.36 -0.60 -0.55 7.97 7.46 1p93D1 TRP 600 HA -0.01 -0.00 0.24 -0.75 4.62 4.10 1p93D1 TRP 600 HB2 -0.01 -0.09 0.04 -0.04 3.23 3.14 1p93D1 TRP 600 HB3 -0.01 0.47 0.07 -0.04 3.23 3.72 1p93D1 TRP 600 HD1 -0.09 0.36 -0.03 -0.04 7.22 7.43 1p93D1 TRP 600 HE1 -0.13 -0.02 -0.02 -0.04 10.20 9.99 1p93D1 TRP 600 HE3 -0.02 -0.02 -0.24 -0.04 7.59 7.27 1p93D1 TRP 600 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1p93D1 TRP 600 HZ3 0.02 -0.03 -0.06 -0.04 7.13 7.01 1p93D1 TRP 600 HH2 0.05 0.01 -0.03 -0.04 7.19 7.17 1p93D1 MET 601 H -1.18 0.32 -0.19 -0.55 8.47 6.87 1p93D1 MET 601 HA -1.14 0.06 0.62 -0.75 4.52 3.31 1p93D1 MET 601 HB2 -1.91 0.03 0.05 -0.04 2.15 0.28 1p93D1 MET 601 HB3 -0.86 0.03 0.07 -0.04 2.03 1.23 1p93D1 MET 601 HG2 -0.46 0.05 -0.08 -0.04 2.63 2.10 1p93D1 MET 601 HG3 -0.43 -0.05 -0.15 -0.04 2.56 1.89 1p93D1 MET 601 HE3 -0.07 0.01 -0.09 -0.04 2.10 1.91 1p93D1 SER 602 H -0.53 0.17 -0.07 -0.55 8.46 7.48 1p93D1 SER 602 HA -0.22 -0.06 0.26 -0.75 4.49 3.72 1p93D1 SER 602 HB2 -0.31 -0.01 0.09 -0.04 3.95 3.68 1p93D1 SER 602 HB3 -0.11 0.11 -0.01 -0.04 3.93 3.88 1p93D1 LEU 603 H -0.11 0.66 -0.50 -0.55 8.37 7.87 1p93D1 LEU 603 HA -0.04 0.04 0.46 -0.75 4.35 4.05 1p93D1 LEU 603 HB2 0.03 0.06 -0.00 -0.04 1.64 1.69 1p93D1 LEU 603 HB3 -0.07 -0.04 -0.07 -0.04 1.64 1.42 1p93D1 LEU 603 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1p93D1 LEU 603 HD13 0.16 -0.02 -0.30 -0.04 0.93 0.73 1p93D1 LEU 603 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 1p93D1 MET 604 H -0.01 0.46 0.02 -0.55 8.47 8.39 1p93D1 MET 604 HA 0.03 -0.01 0.40 -0.75 4.52 4.18 1p93D1 MET 604 HB2 -0.06 0.03 0.26 -0.04 2.15 2.33 1p93D1 MET 604 HB3 0.09 -0.07 0.05 -0.04 2.03 2.05 1p93D1 MET 604 HG2 0.23 0.44 0.28 -0.04 2.63 3.55 1p93D1 MET 604 HG3 0.50 -0.09 0.06 -0.04 2.56 3.00 1p93D1 MET 604 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.99 1p93D1 ALA 605 H -0.08 0.63 -0.13 -0.55 8.40 8.27 1p93D1 ALA 605 HA -0.01 -0.05 0.31 -0.75 4.34 3.83 1p93D1 ALA 605 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.34 1p93D1 PHE 606 H 0.14 0.47 -0.69 -0.55 8.34 7.71 1p93D1 PHE 606 HA 0.01 0.01 0.58 -0.75 4.62 4.47 1p93D1 PHE 606 HB2 -0.06 0.16 0.14 -0.04 3.15 3.35 1p93D1 PHE 606 HB3 -0.06 0.05 0.15 -0.04 3.06 3.16 1p93D1 PHE 606 HD2 -0.13 -0.01 -0.07 -0.04 7.28 7.03 1p93D1 PHE 606 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.06 1p93D1 PHE 606 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 1p93D1 ALA 607 H 0.12 0.54 0.14 -0.55 8.40 8.65 1p93D1 ALA 607 HA 0.15 0.01 0.36 -0.75 4.34 4.10 1p93D1 ALA 607 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1p93D1 LEU 608 H -0.00 0.70 -0.16 -0.55 8.37 8.36 1p93D1 LEU 608 HA -0.10 0.09 0.34 -0.75 4.35 3.92 1p93D1 LEU 608 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 1p93D1 LEU 608 HB3 -0.08 0.06 0.05 -0.04 1.64 1.62 1p93D1 LEU 608 HG -0.26 0.01 -0.25 -0.04 1.64 1.10 1p93D1 LEU 608 HD13 -0.67 -0.00 -0.22 -0.04 0.93 -0.00 1p93D1 LEU 608 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.42 1p93D1 GLY 609 H -0.05 0.45 -0.07 -0.55 8.43 8.21 1p93D1 GLY 609 HA2 -0.07 -0.07 0.37 -0.51 4.01 3.73 1p93D1 GLY 609 HA3 -0.05 0.05 0.33 -0.51 4.01 3.83 1p93D1 TRP 610 H 0.05 0.60 -0.42 -0.55 7.97 7.66 1p93D1 TRP 610 HA -0.06 -0.00 0.46 -0.75 4.62 4.26 1p93D1 TRP 610 HB2 -0.53 -0.06 0.01 -0.04 3.23 2.62 1p93D1 TRP 610 HB3 -0.36 0.17 0.15 -0.04 3.23 3.14 1p93D1 TRP 610 HD1 -0.30 0.04 -0.16 -0.04 7.22 6.76 1p93D1 TRP 610 HE1 -0.19 -0.01 -0.05 -0.04 10.20 9.91 1p93D1 TRP 610 HE3 -0.18 -0.01 -0.11 -0.04 7.59 7.26 1p93D1 TRP 610 HZ2 0.05 -0.05 -0.02 -0.04 7.44 7.38 1p93D1 TRP 610 HZ3 0.10 0.07 -0.34 -0.04 7.13 6.92 1p93D1 TRP 610 HH2 0.12 -0.15 -0.30 -0.04 7.19 6.81 1p93D1 ARG 611 H 0.07 0.78 0.24 -0.55 8.46 8.99 1p93D1 ARG 611 HA -0.13 -0.03 0.47 -0.75 4.34 3.88 1p93D1 ARG 611 HB2 -0.07 0.18 0.27 -0.04 1.90 2.24 1p93D1 ARG 611 HB3 -0.09 -0.09 0.01 -0.04 1.80 1.59 1p93D1 ARG 611 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 1p93D1 ARG 611 HG3 0.04 0.09 0.04 -0.04 1.67 1.80 1p93D1 ARG 611 HD2 -0.07 -0.09 -0.06 -0.04 3.22 2.97 1p93D1 ARG 611 HD3 -0.03 -0.09 -0.01 -0.04 3.22 3.05 1p93D1 SER 612 H -0.10 0.65 -0.29 -0.55 8.46 8.17 1p93D1 SER 612 HA -0.12 -0.11 0.42 -0.75 4.49 3.92 1p93D1 SER 612 HB2 -0.08 0.15 0.12 -0.04 3.95 4.10 1p93D1 SER 612 HB3 -0.09 0.28 0.20 -0.04 3.93 4.29 1p93D1 TYR 613 H -0.07 0.36 -0.17 -0.55 8.29 7.86 1p93D1 TYR 613 HA -0.15 0.15 0.69 -0.75 4.56 4.50 1p93D1 TYR 613 HB2 -0.10 0.20 0.25 -0.04 3.06 3.37 1p93D1 TYR 613 HB3 -0.21 0.08 0.24 -0.04 2.98 3.04 1p93D1 TYR 613 HD2 -0.24 -0.01 0.04 -0.04 7.15 6.91 1p93D1 TYR 613 HE2 -0.46 -0.01 -0.01 -0.04 6.85 6.34 1p93D1 ARG 614 H -0.39 0.41 -0.46 -0.55 8.46 7.47 1p93D1 ARG 614 HA -0.83 0.15 0.69 -0.75 4.34 3.60 1p93D1 ARG 614 HB2 -0.47 0.23 0.22 -0.04 1.90 1.84 1p93D1 ARG 614 HB3 -0.38 -0.11 0.25 -0.04 1.80 1.52 1p93D1 ARG 614 HG2 -0.79 -0.05 -0.01 -0.04 1.67 0.78 1p93D1 ARG 614 HG3 -0.65 -0.08 0.05 -0.04 1.67 0.95 1p93D1 ARG 614 HD2 -1.34 -0.08 -0.49 -0.04 3.22 1.27 1p93D1 ARG 614 HD3 -2.83 -0.07 -0.10 -0.04 3.22 0.19 1p93D1 GLN 615 H -0.28 0.28 -0.71 -0.55 8.47 7.21 1p93D1 GLN 615 HA -0.17 0.01 0.23 -0.75 4.36 3.67 1p93D1 GLN 615 HB2 -0.12 -0.10 0.11 -0.04 2.15 2.00 1p93D1 GLN 615 HB3 -0.17 0.51 0.59 -0.04 2.02 2.91 1p93D1 GLN 615 HG2 -0.10 -0.03 -0.45 -0.04 2.40 1.78 1p93D1 GLN 615 HG3 -0.09 -0.05 -0.11 -0.04 2.39 2.09 1p93D1 GLN 615 HE21 -0.12 0.05 -0.09 -0.04 6.97 6.77 1p93D1 GLN 615 HE22 -0.09 -0.06 -0.08 -0.04 7.69 7.41 1p93D1 SER 616 H -0.15 0.24 -0.14 -0.55 8.46 7.87 1p93D1 SER 616 HA -0.08 -0.15 0.25 -0.75 4.49 3.75 1p93D1 SER 616 HB2 -0.10 -0.03 0.11 -0.04 3.95 3.89 1p93D1 SER 616 HB3 -0.08 0.49 0.20 -0.04 3.93 4.50 1p93D1 SER 617 H -0.08 0.16 0.38 -0.55 8.46 8.38 1p93D1 SER 617 HA -0.12 0.18 0.56 -0.75 4.49 4.36 1p93D1 SER 617 HB2 -0.06 -0.10 0.17 -0.04 3.95 3.92 1p93D1 SER 617 HB3 -0.07 -0.04 0.03 -0.04 3.93 3.82 1p93D1 ALA 618 H -0.05 0.08 -0.03 -0.55 8.40 7.85 1p93D1 ALA 618 HA -0.04 0.10 0.37 -0.75 4.34 4.01 1p93D1 ALA 618 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1p93D1 ASN 619 H -0.07 0.76 -1.61 -0.55 8.53 7.07 1p93D1 ASN 619 HA -0.05 0.11 0.29 -0.75 4.76 4.35 1p93D1 ASN 619 HB2 -0.01 0.14 0.16 -0.04 2.88 3.13 1p93D1 ASN 619 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.68 1p93D1 ASN 619 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 1p93D1 ASN 619 HD22 -0.03 -0.05 -0.43 -0.04 7.74 7.20 1p93D1 LEU 620 H -0.01 0.60 -0.02 -0.55 8.37 8.39 1p93D1 LEU 620 HA 0.01 0.08 0.40 -0.75 4.35 4.09 1p93D1 LEU 620 HB2 -0.03 0.01 -0.30 -0.04 1.64 1.28 1p93D1 LEU 620 HB3 -0.00 0.05 -0.14 -0.04 1.64 1.50 1p93D1 LEU 620 HG -0.03 -0.16 -0.51 -0.04 1.64 0.90 1p93D1 LEU 620 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.67 1p93D1 LEU 620 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 1p93D1 LEU 621 H 0.03 0.19 0.19 -0.55 8.37 8.24 1p93D1 LEU 621 HA -0.12 0.25 0.74 -0.75 4.35 4.47 1p93D1 LEU 621 HB2 0.12 -0.10 0.19 -0.04 1.64 1.80 1p93D1 LEU 621 HB3 -0.34 0.03 -0.07 -0.04 1.64 1.22 1p93D1 LEU 621 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1p93D1 LEU 621 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 1p93D1 LEU 621 HD23 -0.10 0.04 -0.26 -0.04 0.89 0.53 1p93D1 CYS 622 H -0.15 0.29 0.02 -0.55 8.50 8.12 1p93D1 CYS 622 HA -0.02 0.04 0.70 -0.75 4.58 4.54 1p93D1 CYS 622 HB2 -0.08 0.01 -0.12 -0.04 2.97 2.73 1p93D1 CYS 622 HB3 -0.12 0.03 -0.27 -0.04 2.97 2.57 1p93D1 PHE 623 H 0.18 0.31 0.21 -0.55 8.34 8.49 1p93D1 PHE 623 HA -0.03 0.06 0.48 -0.75 4.62 4.38 1p93D1 PHE 623 HB2 -0.05 0.15 0.18 -0.04 3.15 3.39 1p93D1 PHE 623 HB3 -0.05 -0.06 -0.04 -0.04 3.06 2.88 1p93D1 PHE 623 HD2 -0.03 0.05 -0.01 -0.04 7.28 7.25 1p93D1 PHE 623 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1p93D1 PHE 623 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1p93D1 ALA 624 H 0.07 0.50 0.15 -0.55 8.40 8.58 1p93D1 ALA 624 HA -0.11 0.34 0.66 -0.75 4.34 4.47 1p93D1 ALA 624 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 1p93D1 PRO 625 HA -0.08 0.13 0.40 -0.51 4.44 4.37 1p93D1 PRO 625 HB2 -0.28 -0.05 0.03 -0.04 2.28 1.94 1p93D1 PRO 625 HB3 -0.01 0.06 0.05 -0.04 2.02 2.07 1p93D1 PRO 625 HG2 -0.61 0.11 -0.02 -0.04 2.03 1.47 1p93D1 PRO 625 HG3 -0.21 0.07 0.02 -0.04 2.03 1.86 1p93D1 PRO 625 HD2 -0.87 0.27 0.21 -0.04 3.68 3.25 1p93D1 PRO 625 HD3 -0.30 0.18 0.11 -0.04 3.65 3.59 1p93D1 ASP 626 H -0.02 0.02 -0.23 -0.55 8.40 7.63 1p93D1 ASP 626 HA 0.08 0.26 0.73 -0.75 4.63 4.95 1p93D1 ASP 626 HB2 0.11 0.02 0.14 -0.04 2.71 2.95 1p93D1 ASP 626 HB3 0.22 0.07 0.00 -0.04 2.70 2.95 1p93D1 LEU 627 H 0.02 0.52 -0.55 -0.55 8.37 7.81 1p93D1 LEU 627 HA 0.06 0.16 0.82 -0.75 4.35 4.64 1p93D1 LEU 627 HB2 0.06 -0.00 -0.17 -0.04 1.64 1.49 1p93D1 LEU 627 HB3 0.03 -0.11 0.06 -0.04 1.64 1.58 1p93D1 LEU 627 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 1p93D1 LEU 627 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 1p93D1 LEU 627 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 1p93D1 ILE 628 H 0.05 0.21 0.08 -0.55 8.25 8.04 1p93D1 ILE 628 HA 0.11 0.24 1.10 -0.75 4.18 4.87 1p93D1 ILE 628 HB 0.02 -0.04 -0.09 -0.04 1.89 1.74 1p93D1 ILE 628 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.30 1p93D1 ILE 628 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 1p93D1 ILE 628 HG23 0.01 -0.01 -0.44 -0.04 0.93 0.45 1p93D1 ILE 628 HD13 0.01 -0.09 -0.40 -0.04 0.88 0.36 1p93D1 ILE 629 H 0.10 0.51 0.19 -0.55 8.25 8.50 1p93D1 ILE 629 HA 0.05 0.10 0.91 -0.75 4.18 4.48 1p93D1 ILE 629 HB 0.11 -0.11 0.24 -0.04 1.89 2.09 1p93D1 ILE 629 HG12 0.04 0.03 -0.12 -0.04 1.49 1.41 1p93D1 ILE 629 HG13 0.20 -0.01 -0.13 -0.04 1.21 1.23 1p93D1 ILE 629 HG23 0.06 0.05 -0.21 -0.04 0.93 0.79 1p93D1 ILE 629 HD13 0.18 0.00 -0.03 -0.04 0.88 1.00 1p93D1 ASN 630 H 0.02 0.12 0.01 -0.55 8.53 8.14 1p93D1 ASN 630 HA 0.00 0.20 0.50 -0.75 4.76 4.71 1p93D1 ASN 630 HB2 -0.00 -0.20 0.21 -0.04 2.88 2.85 1p93D1 ASN 630 HB3 0.00 0.13 0.02 -0.04 2.79 2.90 1p93D1 ASN 630 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 1p93D1 ASN 630 HD22 0.01 0.10 -0.02 -0.04 7.74 7.79 1p93D1 GLU 631 H -0.00 0.15 0.13 -0.55 8.60 8.33 1p93D1 GLU 631 HA -0.01 0.23 0.61 -0.75 4.29 4.37 1p93D1 GLN 632 H -0.00 0.18 0.12 -0.55 8.47 8.22 1p93D1 GLN 632 HA -0.00 0.10 0.30 -0.75 4.36 4.00 1p93D1 GLN 632 HB2 -0.00 0.08 0.15 -0.04 2.15 2.33 1p93D1 GLN 632 HB3 -0.00 0.00 0.16 -0.04 2.02 2.14 1p93D1 GLN 632 HG2 0.00 0.02 -0.36 -0.04 2.40 2.03 1p93D1 GLN 632 HG3 0.00 0.06 -0.00 -0.04 2.39 2.41 1p93D1 GLN 632 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1p93D1 GLN 632 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 1p93D1 ARG 633 H 0.01 0.06 -0.97 -0.55 8.46 7.01 1p93D1 ARG 633 HA 0.01 0.21 0.78 -0.75 4.34 4.59 1p93D1 ARG 633 HB2 0.02 -0.08 -0.01 -0.04 1.90 1.79 1p93D1 ARG 633 HB3 0.02 0.00 -0.05 -0.04 1.80 1.74 1p93D1 ARG 633 HG2 0.01 0.00 0.08 -0.04 1.67 1.72 1p93D1 ARG 633 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 1p93D1 ARG 633 HD2 0.03 -0.02 0.09 -0.04 3.22 3.27 1p93D1 ARG 633 HD3 0.02 0.05 0.02 -0.04 3.22 3.28 1p93D1 MET 634 H 0.02 0.76 0.04 -0.55 8.47 8.75 1p93D1 MET 634 HA 0.05 0.08 0.62 -0.75 4.52 4.52 1p93D1 MET 634 HB2 0.05 0.19 0.12 -0.04 2.15 2.47 1p93D1 MET 634 HB3 0.02 0.10 0.14 -0.04 2.03 2.25 1p93D1 MET 634 HG2 0.08 0.02 0.03 -0.04 2.63 2.71 1p93D1 MET 634 HG3 0.14 -0.15 0.12 -0.04 2.56 2.63 1p93D1 MET 634 HE3 0.08 0.06 -0.01 -0.04 2.10 2.18 1p93D1 THR 635 H 0.01 0.07 -0.28 -0.55 8.28 7.53 1p93D1 THR 635 HA 0.01 0.06 0.39 -0.75 4.39 4.09 1p93D1 THR 635 HB 0.01 0.01 0.02 -0.04 4.32 4.32 1p93D1 THR 635 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1p93D1 LEU 636 H 0.03 0.05 -0.70 -0.55 8.37 7.20 1p93D1 LEU 636 HA 0.03 0.07 0.31 -0.75 4.35 4.01 1p93D1 LEU 636 HB2 0.02 0.08 -0.06 -0.04 1.64 1.65 1p93D1 LEU 636 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 1p93D1 LEU 636 HG 0.02 -0.02 -0.05 -0.04 1.64 1.54 1p93D1 LEU 636 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.74 1p93D1 LEU 636 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 1p93D1 PRO 637 HA 0.06 -0.02 0.46 -0.51 4.44 4.42 1p93D1 PRO 637 HB2 0.07 -0.03 0.12 -0.04 2.28 2.40 1p93D1 PRO 637 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1p93D1 PRO 637 HG2 0.06 0.04 0.11 -0.04 2.03 2.19 1p93D1 PRO 637 HG3 0.05 0.09 0.12 -0.04 2.03 2.24 1p93D1 PRO 637 HD2 0.05 0.00 0.19 -0.04 3.68 3.88 1p93D1 PRO 637 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 1p93D1 ASP 638 H 0.08 0.12 0.19 -0.55 8.40 8.24 1p93D1 ASP 638 HA 0.11 -0.04 0.35 -0.75 4.63 4.29 1p93D1 ASP 638 HB2 0.12 0.12 -0.16 -0.04 2.71 2.74 1p93D1 ASP 638 HB3 0.18 0.02 0.20 -0.04 2.70 3.06 1p93D1 MET 639 H 0.08 0.16 -0.03 -0.55 8.47 8.13 1p93D1 MET 639 HA 0.03 0.20 0.80 -0.75 4.52 4.80 1p93D1 MET 639 HB2 0.05 0.12 -0.20 -0.04 2.15 2.08 1p93D1 MET 639 HB3 0.08 0.18 0.16 -0.04 2.03 2.41 1p93D1 MET 639 HG2 0.04 0.12 0.14 -0.04 2.63 2.88 1p93D1 MET 639 HG3 0.05 -0.12 -0.11 -0.04 2.56 2.35 1p93D1 MET 639 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 1p93D1 TYR 640 H 0.16 0.35 0.19 -0.55 8.29 8.44 1p93D1 TYR 640 HA -0.03 -0.00 0.50 -0.75 4.56 4.28 1p93D1 TYR 640 HB2 -0.01 0.12 0.15 -0.04 3.06 3.28 1p93D1 TYR 640 HB3 -0.00 0.03 0.10 -0.04 2.98 3.06 1p93D1 TYR 640 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 1p93D1 TYR 640 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.81 1p93D1 ASP 641 H 0.04 0.01 -0.66 -0.55 8.40 7.24 1p93D1 ASP 641 HA -0.08 0.09 0.31 -0.75 4.63 4.20 1p93D1 ASP 641 HB2 0.10 -0.16 -0.08 -0.04 2.71 2.53 1p93D1 ASP 641 HB3 0.17 0.13 -0.17 -0.04 2.70 2.79 1p93D1 GLN 642 H -0.19 0.30 -0.43 -0.55 8.47 7.61 1p93D1 GLN 642 HA -0.21 0.22 0.87 -0.75 4.36 4.49 1p93D1 GLN 642 HB2 -0.38 -0.01 -0.02 -0.04 2.15 1.70 1p93D1 GLN 642 HB3 -1.17 0.04 -0.12 -0.04 2.02 0.73 1p93D1 GLN 642 HG2 -0.16 0.22 0.12 -0.04 2.40 2.54 1p93D1 GLN 642 HG3 -0.13 -0.05 -0.09 -0.04 2.39 2.08 1p93D1 GLN 642 HE21 0.08 -0.03 0.07 -0.04 6.97 7.05 1p93D1 GLN 642 HE22 -0.02 0.14 0.22 -0.04 7.69 7.99 1p93D1 CYS 643 H -0.15 0.28 0.12 -0.55 8.50 8.20 1p93D1 CYS 643 HA -0.01 0.10 0.46 -0.75 4.58 4.38 1p93D1 CYS 643 HB2 -0.00 -0.03 0.12 -0.04 2.97 3.02 1p93D1 CYS 643 HB3 0.05 0.00 0.01 -0.04 2.97 2.99 1p93D1 LYS 644 H -0.56 0.40 -0.10 -0.55 8.42 7.61 1p93D1 LYS 644 HA -0.24 0.03 0.34 -0.75 4.32 3.70 1p93D1 LYS 644 HB2 -0.46 0.01 -0.03 -0.04 1.87 1.35 1p93D1 LYS 644 HB3 -1.36 0.07 0.10 -0.04 1.79 0.56 1p93D1 LYS 644 HG2 -0.74 -0.23 -0.37 -0.04 1.46 0.08 1p93D1 LYS 644 HG3 -1.32 0.02 -0.15 -0.04 1.46 -0.03 1p93D1 LYS 644 HD2 -0.66 0.22 0.07 -0.04 1.69 1.27 1p93D1 LYS 644 HD3 -0.45 0.26 -0.06 -0.04 1.68 1.39 1p93D1 LYS 644 HE2 -0.30 -0.01 -0.05 -0.04 2.99 2.60 1p93D1 LYS 644 HE3 -0.33 -0.04 -0.04 -0.04 2.99 2.54 1p93D1 HIS 645 H -0.41 0.23 -0.60 -0.55 8.41 7.09 1p93D1 HIS 645 HA 0.01 0.04 0.36 -0.75 4.63 4.29 1p93D1 HIS 645 HB2 -0.05 0.19 -0.01 -0.04 3.26 3.35 1p93D1 HIS 645 HB3 -0.00 -0.01 0.09 -0.04 3.20 3.24 1p93D1 HIS 645 HD2 -0.10 0.03 0.05 -0.04 6.97 6.90 1p93D1 HIS 645 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 1p93D1 MET 646 H 0.01 0.79 -0.20 -0.55 8.47 8.52 1p93D1 MET 646 HA 0.05 0.13 0.83 -0.75 4.52 4.78 1p93D1 MET 646 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 1p93D1 MET 646 HB3 -0.05 -0.03 0.07 -0.04 2.03 1.97 1p93D1 MET 646 HG2 0.04 0.01 -0.09 -0.04 2.63 2.55 1p93D1 MET 646 HG3 0.03 0.16 0.07 -0.04 2.56 2.78 1p93D1 MET 646 HE3 0.12 0.00 -0.05 -0.04 2.10 2.13 1p93D1 LEU 647 H 0.01 0.62 0.06 -0.55 8.37 8.51 1p93D1 LEU 647 HA -0.00 0.08 0.29 -0.75 4.35 3.97 1p93D1 LEU 647 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 1p93D1 LEU 647 HB3 0.05 0.01 -0.10 -0.04 1.64 1.56 1p93D1 LEU 647 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 1p93D1 LEU 647 HD13 0.00 -0.01 -0.32 -0.04 0.93 0.56 1p93D1 LEU 647 HD23 0.05 -0.04 -0.25 -0.04 0.89 0.60 1p93D1 TYR 648 H 0.16 0.37 -0.35 -0.55 8.29 7.91 1p93D1 TYR 648 HA 0.02 0.02 0.31 -0.75 4.56 4.15 1p93D1 TYR 648 HB2 0.03 0.02 0.06 -0.04 3.06 3.13 1p93D1 TYR 648 HB3 0.04 0.10 -0.04 -0.04 2.98 3.04 1p93D1 TYR 648 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 1p93D1 TYR 648 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 1p93D1 VAL 649 H 0.00 0.24 -0.32 -0.55 8.24 7.62 1p93D1 VAL 649 HA -0.42 0.02 0.38 -0.75 4.13 3.35 1p93D1 VAL 649 HB -0.04 0.07 0.25 -0.04 2.12 2.37 1p93D1 VAL 649 HG13 0.04 0.02 -0.04 -0.04 0.97 0.94 1p93D1 VAL 649 HG23 0.05 0.02 0.08 -0.04 0.95 1.06 1p93D1 SER 650 H -0.06 0.33 0.03 -0.55 8.46 8.21 1p93D1 SER 650 HA -0.05 0.04 0.30 -0.75 4.49 4.02 1p93D1 SER 650 HB2 0.02 0.05 -0.06 -0.04 3.95 3.91 1p93D1 SER 650 HB3 -0.04 -0.11 0.20 -0.04 3.93 3.93 1p93D1 SER 651 H -0.06 0.50 -0.42 -0.55 8.46 7.94 1p93D1 SER 651 HA 0.00 0.08 0.67 -0.75 4.49 4.49 1p93D1 SER 651 HB2 0.01 -0.09 0.08 -0.04 3.95 3.91 1p93D1 SER 651 HB3 -0.01 0.00 0.06 -0.04 3.93 3.95 1p93D1 GLU 652 H -0.18 0.55 0.02 -0.55 8.60 8.45 1p93D1 GLU 652 HA -0.08 0.01 0.59 -0.75 4.29 4.06 1p93D1 GLU 652 HB2 -0.67 0.26 0.13 -0.04 2.09 1.77 1p93D1 GLU 652 HB3 -0.34 -0.01 0.08 -0.04 1.99 1.67 1p93D1 GLU 652 HG2 -0.32 -0.05 -0.03 -0.04 2.34 1.89 1p93D1 GLU 652 HG3 -0.10 -0.02 -0.04 -0.04 2.34 2.14 1p93D1 LEU 653 H -0.18 1.06 0.15 -0.55 8.37 8.85 1p93D1 LEU 653 HA -0.16 -0.03 0.33 -0.75 4.35 3.74 1p93D1 LEU 653 HB2 -0.16 0.07 -0.11 -0.04 1.64 1.41 1p93D1 LEU 653 HB3 -0.38 0.15 -0.04 -0.04 1.64 1.34 1p93D1 LEU 653 HG -0.06 -0.04 -0.07 -0.04 1.64 1.43 1p93D1 LEU 653 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1p93D1 LEU 653 HD23 0.26 -0.01 -0.24 -0.04 0.89 0.86 1p93D1 HIS 654 H -0.21 0.25 -0.55 -0.55 8.41 7.36 1p93D1 HIS 654 HA -0.84 0.06 0.49 -0.75 4.63 3.59 1p93D1 HIS 654 HB2 -0.00 0.28 0.30 -0.04 3.26 3.80 1p93D1 HIS 654 HB3 -0.09 -0.02 0.28 -0.04 3.20 3.33 1p93D1 HIS 654 HD2 -0.00 -0.01 -0.12 -0.04 6.97 6.79 1p93D1 HIS 654 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.70 1p93D1 ARG 655 H 0.03 0.59 -0.07 -0.55 8.46 8.46 1p93D1 ARG 655 HA 0.02 -0.04 0.34 -0.75 4.34 3.91 1p93D1 ARG 655 HB2 0.04 0.17 0.25 -0.04 1.90 2.32 1p93D1 ARG 655 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1p93D1 ARG 655 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1p93D1 ARG 655 HG3 0.04 -0.06 0.10 -0.04 1.67 1.71 1p93D1 ARG 655 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 1p93D1 ARG 655 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 1p93D1 LEU 656 H -0.15 0.23 -0.80 -0.55 8.37 7.11 1p93D1 LEU 656 HA -0.04 0.17 0.95 -0.75 4.35 4.68 1p93D1 LEU 656 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.56 1p93D1 LEU 656 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 1p93D1 LEU 656 HG -0.02 -0.05 -0.12 -0.04 1.64 1.40 1p93D1 LEU 656 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1p93D1 LEU 656 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 1p93D1 GLN 657 H -0.21 0.84 0.07 -0.55 8.47 8.63 1p93D1 GLN 657 HA -0.05 0.06 0.40 -0.75 4.36 4.02 1p93D1 GLN 657 HB2 -0.01 0.09 -0.14 -0.04 2.15 2.05 1p93D1 GLN 657 HB3 0.01 -0.07 0.18 -0.04 2.02 2.09 1p93D1 GLN 657 HG2 -0.08 0.01 -0.22 -0.04 2.40 2.07 1p93D1 GLN 657 HG3 -0.04 -0.09 -0.04 -0.04 2.39 2.18 1p93D1 GLN 657 HE21 -0.09 -0.02 0.05 -0.04 6.97 6.87 1p93D1 GLN 657 HE22 -0.02 -0.06 0.05 -0.04 7.69 7.62 1p93D1 VAL 658 H -0.06 0.22 -0.20 -0.55 8.24 7.66 1p93D1 VAL 658 HA 0.10 0.02 0.32 -0.75 4.13 3.83 1p93D1 VAL 658 HB 0.29 0.01 -0.02 -0.04 2.12 2.36 1p93D1 VAL 658 HG13 0.16 0.02 -0.05 -0.04 0.97 1.06 1p93D1 VAL 658 HG23 0.03 0.03 -0.02 -0.04 0.95 0.94 1p93D1 SER 659 H 0.17 0.04 0.23 -0.55 8.46 8.35 1p93D1 SER 659 HA 0.37 0.28 0.84 -0.75 4.49 5.23 1p93D1 SER 659 HB2 0.18 -0.08 0.17 -0.04 3.95 4.18 1p93D1 SER 659 HB3 0.14 0.22 0.14 -0.04 3.93 4.39 1p93D1 TYR 660 H 0.48 0.25 0.17 -0.55 8.29 8.64 1p93D1 TYR 660 HA -0.33 0.10 0.34 -0.75 4.56 3.93 1p93D1 TYR 660 HB2 0.31 0.07 0.16 -0.04 3.06 3.55 1p93D1 TYR 660 HB3 0.12 -0.02 0.08 -0.04 2.98 3.13 1p93D1 TYR 660 HD2 -0.08 -0.02 -0.01 -0.04 7.15 7.00 1p93D1 TYR 660 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 1p93D1 GLU 661 H 0.15 0.08 -0.32 -0.55 8.60 7.97 1p93D1 GLU 661 HA -0.07 0.10 0.43 -0.75 4.29 4.00 1p93D1 GLU 661 HB2 0.07 0.05 0.09 -0.04 2.09 2.25 1p93D1 GLU 661 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1p93D1 GLU 661 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.28 1p93D1 GLU 661 HG3 0.11 -0.02 -0.02 -0.04 2.34 2.36 1p93D1 GLU 662 H 0.06 0.12 -0.10 -0.55 8.60 8.13 1p93D1 GLU 662 HA 0.00 0.08 0.45 -0.75 4.29 4.07 1p93D1 GLU 662 HB2 0.08 -0.02 0.15 -0.04 2.09 2.26 1p93D1 GLU 662 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1p93D1 GLU 662 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 1p93D1 GLU 662 HG3 0.06 -0.07 0.08 -0.04 2.34 2.37 1p93D1 TYR 663 H 0.03 0.70 -0.10 -0.55 8.29 8.38 1p93D1 TYR 663 HA -0.10 -0.01 0.27 -0.75 4.56 3.97 1p93D1 TYR 663 HB2 -0.86 0.03 -0.08 -0.04 3.06 2.11 1p93D1 TYR 663 HB3 -0.75 0.12 0.13 -0.04 2.98 2.44 1p93D1 TYR 663 HD2 -0.85 0.03 -0.04 -0.04 7.15 6.25 1p93D1 TYR 663 HE2 -0.61 0.04 -0.15 -0.04 6.85 6.09 1p93D1 LEU 664 H -0.29 0.77 -0.04 -0.55 8.37 8.26 1p93D1 LEU 664 HA -0.52 0.01 0.30 -0.75 4.35 3.39 1p93D1 LEU 664 HB2 -0.20 0.04 0.11 -0.04 1.64 1.55 1p93D1 LEU 664 HB3 -0.15 -0.06 -0.11 -0.04 1.64 1.28 1p93D1 LEU 664 HG -0.84 0.23 0.12 -0.04 1.64 1.11 1p93D1 LEU 664 HD13 -0.43 -0.04 -0.13 -0.04 0.93 0.29 1p93D1 LEU 664 HD23 -0.32 0.01 -0.08 -0.04 0.89 0.46 1p93D1 CYS 665 H -0.10 0.46 -0.35 -0.55 8.50 7.96 1p93D1 CYS 665 HA 0.03 0.03 0.54 -0.75 4.58 4.42 1p93D1 CYS 665 HB2 -0.01 0.09 0.09 -0.04 2.97 3.10 1p93D1 CYS 665 HB3 0.08 0.00 0.04 -0.04 2.97 3.04 1p93D1 MET 666 H -0.11 0.63 -0.03 -0.55 8.47 8.41 1p93D1 MET 666 HA -0.11 0.02 0.54 -0.75 4.52 4.21 1p93D1 MET 666 HB2 0.05 0.13 0.17 -0.04 2.15 2.46 1p93D1 MET 666 HB3 -0.20 -0.07 -0.03 -0.04 2.03 1.68 1p93D1 MET 666 HG2 -0.11 -0.06 -0.03 -0.04 2.63 2.38 1p93D1 MET 666 HG3 -0.05 0.22 0.02 -0.04 2.56 2.71 1p93D1 MET 666 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 1p93D1 LYS 667 H -0.27 0.83 0.05 -0.55 8.42 8.47 1p93D1 LYS 667 HA -0.17 -0.01 0.34 -0.75 4.32 3.73 1p93D1 LYS 667 HB2 -0.65 -0.03 -0.03 -0.04 1.87 1.12 1p93D1 LYS 667 HB3 -0.44 0.14 0.01 -0.04 1.79 1.45 1p93D1 LYS 667 HG2 -0.27 0.02 -0.26 -0.04 1.46 0.90 1p93D1 LYS 667 HG3 -0.26 -0.07 -0.01 -0.04 1.46 1.08 1p93D1 LYS 667 HD2 -0.98 0.00 -0.07 -0.04 1.69 0.60 1p93D1 LYS 667 HD3 -0.39 -0.04 -0.06 -0.04 1.68 1.15 1p93D1 LYS 667 HE2 -0.26 0.03 -0.03 -0.04 2.99 2.69 1p93D1 LYS 667 HE3 -0.58 -0.05 -0.06 -0.04 2.99 2.25 1p93D1 THR 668 H -0.07 0.25 -0.70 -0.55 8.28 7.21 1p93D1 THR 668 HA 0.15 0.03 0.37 -0.75 4.39 4.19 1p93D1 THR 668 HB -0.10 0.28 0.15 -0.04 4.32 4.61 1p93D1 THR 668 HG23 -0.71 -0.04 -0.11 -0.04 1.22 0.32 1p93D1 LEU 669 H -0.06 0.40 -0.10 -0.55 8.37 8.06 1p93D1 LEU 669 HA 0.01 0.00 0.38 -0.75 4.35 3.99 1p93D1 LEU 669 HB2 -0.07 0.07 0.25 -0.04 1.64 1.86 1p93D1 LEU 669 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 1p93D1 LEU 669 HG 0.05 0.25 0.04 -0.04 1.64 1.94 1p93D1 LEU 669 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1p93D1 LEU 669 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1p93D1 LEU 670 H -0.12 0.70 -0.23 -0.55 8.37 8.17 1p93D1 LEU 670 HA -0.06 0.00 0.35 -0.75 4.35 3.89 1p93D1 LEU 670 HB2 -0.15 0.20 0.01 -0.04 1.64 1.66 1p93D1 LEU 670 HB3 -0.13 -0.10 -0.15 -0.04 1.64 1.21 1p93D1 LEU 670 HG -0.55 0.15 -0.07 -0.04 1.64 1.12 1p93D1 LEU 670 HD13 -0.60 -0.01 -0.05 -0.04 0.93 0.23 1p93D1 LEU 670 HD23 -0.26 -0.04 -0.01 -0.04 0.89 0.54 1p93D1 LEU 671 H 0.05 0.43 -0.58 -0.55 8.37 7.73 1p93D1 LEU 671 HA 0.14 -0.06 0.37 -0.75 4.35 4.05 1p93D1 LEU 671 HB2 0.15 0.08 0.10 -0.04 1.64 1.93 1p93D1 LEU 671 HB3 0.05 0.14 0.01 -0.04 1.64 1.80 1p93D1 LEU 671 HG 0.15 -0.06 -0.02 -0.04 1.64 1.67 1p93D1 LEU 671 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.63 1p93D1 LEU 671 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 1p93D1 LEU 672 H 0.09 0.63 -0.50 -0.55 8.37 8.04 1p93D1 LEU 672 HA 0.31 0.13 0.81 -0.75 4.35 4.85 1p93D1 LEU 672 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1p93D1 LEU 672 HB3 0.03 -0.10 0.11 -0.04 1.64 1.64 1p93D1 LEU 672 HG 0.02 0.19 -0.02 -0.04 1.64 1.79 1p93D1 LEU 672 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1p93D1 LEU 672 HD23 0.15 0.01 -0.34 -0.04 0.89 0.67 1p93D1 SER 673 H 0.15 0.38 -0.28 -0.55 8.46 8.15 1p93D1 SER 673 HA 0.16 0.07 0.47 -0.75 4.49 4.43 1p93D1 SER 673 HB2 0.13 0.15 0.17 -0.04 3.95 4.35 1p93D1 SER 673 HB3 0.19 -0.08 0.03 -0.04 3.93 4.02 1p93D1 SER 674 H 0.12 0.17 -0.11 -0.55 8.46 8.09 1p93D1 SER 674 HA -0.15 0.25 1.10 -0.75 4.49 4.93 1p93D1 SER 674 HB2 -0.72 -0.05 -0.03 -0.04 3.95 3.11 1p93D1 SER 674 HB3 -0.52 0.01 -0.14 -0.04 3.93 3.24 1p93D1 VAL 675 H -0.18 0.42 0.12 -0.55 8.24 8.05 1p93D1 VAL 675 HA -0.23 0.16 0.69 -0.75 4.13 4.00 1p93D1 VAL 675 HB -0.30 -0.16 0.05 -0.04 2.12 1.67 1p93D1 VAL 675 HG13 -0.27 0.03 -0.28 -0.04 0.97 0.41 1p93D1 VAL 675 HG23 -0.11 0.06 -0.17 -0.04 0.95 0.69 1p93D1 PRO 676 HA -0.07 0.16 0.41 -0.51 4.44 4.43 1p93D1 PRO 676 HB2 -0.08 -0.41 0.15 -0.04 2.28 1.89 1p93D1 PRO 676 HB3 -0.06 0.15 0.05 -0.04 2.02 2.12 1p93D1 PRO 676 HG2 -0.12 0.15 -0.30 -0.04 2.03 1.72 1p93D1 PRO 676 HG3 -0.09 0.09 -0.02 -0.04 2.03 1.96 1p93D1 PRO 676 HD2 -0.21 -0.04 0.07 -0.04 3.68 3.45 1p93D1 PRO 676 HD3 -0.22 0.19 0.11 -0.04 3.65 3.68 1p93D1 LYS 677 H -0.09 -0.22 0.03 -0.55 8.42 7.59 1p93D1 LYS 677 HA -0.07 0.06 0.24 -0.75 4.32 3.80 1p93D1 LYS 677 HB2 -0.06 0.56 0.35 -0.04 1.87 2.68 1p93D1 LYS 677 HB3 -0.05 -0.09 -0.23 -0.04 1.79 1.38 1p93D1 LYS 677 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.36 1p93D1 LYS 677 HG3 -0.04 -0.10 -0.02 -0.04 1.46 1.25 1p93D1 LYS 677 HD2 -0.07 0.20 -0.12 -0.04 1.69 1.65 1p93D1 LYS 677 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1p93D1 LYS 677 HE2 -0.05 -0.06 0.04 -0.04 2.99 2.87 1p93D1 LYS 677 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.84 1p93D1 ASP 678 H -0.06 0.10 0.06 -0.55 8.40 7.95 1p93D1 ASP 678 HA -0.04 0.21 0.74 -0.75 4.63 4.79 1p93D1 ASP 678 HB2 -0.04 0.05 0.05 -0.04 2.71 2.74 1p93D1 ASP 678 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 1p93D1 GLY 679 H -0.08 -0.21 -0.13 -0.55 8.43 7.46 1p93D1 GLY 679 HA2 -0.13 0.01 0.36 -0.51 4.01 3.74 1p93D1 GLY 679 HA3 -0.06 0.13 0.32 -0.51 4.01 3.89 1p93D1 LEU 680 H -0.12 0.10 0.20 -0.55 8.37 8.00 1p93D1 LEU 680 HA -0.09 0.25 0.81 -0.75 4.35 4.58 1p93D1 LEU 680 HB2 -0.09 -0.09 -0.03 -0.04 1.64 1.39 1p93D1 LEU 680 HB3 -0.10 -0.04 0.11 -0.04 1.64 1.56 1p93D1 LEU 680 HG -0.31 -0.12 -0.02 -0.04 1.64 1.15 1p93D1 LEU 680 HD13 -0.49 0.04 0.00 -0.04 0.93 0.44 1p93D1 LEU 680 HD23 -0.17 0.05 -0.02 -0.04 0.89 0.70 1p93D1 LYS 681 H -0.01 0.19 0.16 -0.55 8.42 8.21 1p93D1 LYS 681 HA 0.04 0.16 0.36 -0.75 4.32 4.13 1p93D1 LYS 681 HB2 0.38 -0.12 0.12 -0.04 1.87 2.20 1p93D1 LYS 681 HB3 0.19 0.08 0.14 -0.04 1.79 2.16 1p93D1 LYS 681 HG2 0.34 0.01 0.08 -0.04 1.46 1.85 1p93D1 LYS 681 HG3 0.10 0.10 0.09 -0.04 1.46 1.71 1p93D1 LYS 681 HD2 -0.02 -0.00 0.16 -0.04 1.69 1.79 1p93D1 LYS 681 HD3 -0.10 -0.13 0.10 -0.04 1.68 1.51 1p93D1 LYS 681 HE2 -0.02 0.08 0.03 -0.04 2.99 3.04 1p93D1 LYS 681 HE3 -0.08 0.07 0.01 -0.04 2.99 2.95 1p93D1 SER 682 H 0.03 -0.04 -0.72 -0.55 8.46 7.19 1p93D1 SER 682 HA 0.03 0.26 0.88 -0.75 4.49 4.90 1p93D1 SER 682 HB2 0.04 -0.14 0.15 -0.04 3.95 3.96 1p93D1 SER 682 HB3 0.03 0.04 0.21 -0.04 3.93 4.17 1p93D1 GLN 683 H 0.02 0.71 -0.04 -0.55 8.47 8.62 1p93D1 GLN 683 HA 0.09 -0.05 0.40 -0.75 4.36 4.04 1p93D1 GLN 683 HB2 -0.00 0.25 0.23 -0.04 2.15 2.59 1p93D1 GLN 683 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 1p93D1 GLN 683 HG2 0.01 0.08 0.01 -0.04 2.40 2.45 1p93D1 GLN 683 HG3 0.07 0.05 -0.10 -0.04 2.39 2.37 1p93D1 GLN 683 HE21 0.05 0.09 0.07 -0.04 6.97 7.13 1p93D1 GLN 683 HE22 0.33 -0.05 0.26 -0.04 7.69 8.18 1p93D1 GLU 684 H 0.05 0.12 -0.23 -0.55 8.60 7.99 1p93D1 GLU 684 HA 0.05 0.09 0.40 -0.75 4.29 4.07 1p93D1 GLU 684 HB2 0.02 0.06 -0.01 -0.04 2.09 2.11 1p93D1 GLU 684 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 1p93D1 GLU 684 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 1p93D1 GLU 684 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1p93D1 LEU 685 H 0.05 0.09 -0.09 -0.55 8.37 7.87 1p93D1 LEU 685 HA 0.03 0.02 0.32 -0.75 4.35 3.96 1p93D1 LEU 685 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1p93D1 LEU 685 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 1p93D1 LEU 685 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 1p93D1 LEU 685 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1p93D1 LEU 685 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1p93D1 PHE 686 H 0.19 0.46 -0.18 -0.55 8.34 8.25 1p93D1 PHE 686 HA 0.01 0.01 0.28 -0.75 4.62 4.17 1p93D1 PHE 686 HB2 -0.00 -0.12 0.03 -0.04 3.15 3.01 1p93D1 PHE 686 HB3 -0.00 0.20 0.18 -0.04 3.06 3.40 1p93D1 PHE 686 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.21 1p93D1 PHE 686 HE2 0.00 0.04 -0.03 -0.04 7.38 7.35 1p93D1 PHE 686 HZ -0.01 0.25 -0.09 -0.04 7.32 7.43 1p93D1 ASP 687 H 0.12 0.50 -0.03 -0.55 8.40 8.44 1p93D1 ASP 687 HA -0.38 0.02 0.44 -0.75 4.63 3.95 1p93D1 ASP 687 HB2 0.01 0.08 0.22 -0.04 2.71 2.97 1p93D1 ASP 687 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 1p93D1 GLU 688 H -0.02 0.57 0.03 -0.55 8.60 8.63 1p93D1 GLU 688 HA -0.03 -0.06 0.34 -0.75 4.29 3.79 1p93D1 GLU 688 HB2 0.00 0.05 0.08 -0.04 2.09 2.17 1p93D1 GLU 688 HB3 -0.00 0.06 0.14 -0.04 1.99 2.14 1p93D1 GLU 688 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1p93D1 GLU 688 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 1p93D1 ILE 689 H -0.03 0.78 -0.13 -0.55 8.25 8.32 1p93D1 ILE 689 HA 0.04 -0.04 0.42 -0.75 4.18 3.85 1p93D1 ILE 689 HB -0.01 0.13 0.11 -0.04 1.89 2.07 1p93D1 ILE 689 HG12 0.08 0.01 0.04 -0.04 1.49 1.58 1p93D1 ILE 689 HG13 0.03 0.01 -0.01 -0.04 1.21 1.21 1p93D1 ILE 689 HG23 0.18 -0.00 -0.25 -0.04 0.93 0.82 1p93D1 ILE 689 HD13 0.07 -0.03 -0.20 -0.04 0.88 0.69 1p93D1 ARG 690 H -0.23 0.71 0.14 -0.55 8.46 8.52 1p93D1 ARG 690 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1p93D1 ARG 690 HB2 -0.61 0.03 0.14 -0.04 1.90 1.41 1p93D1 ARG 690 HB3 -0.33 0.03 0.20 -0.04 1.80 1.67 1p93D1 ARG 690 HG2 -0.07 -0.06 -0.18 -0.04 1.67 1.32 1p93D1 ARG 690 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 1p93D1 ARG 690 HD2 -0.38 0.00 -0.00 -0.04 3.22 2.80 1p93D1 ARG 690 HD3 -0.16 -0.08 -0.04 -0.04 3.22 2.90 1p93D1 MET 691 H -0.08 0.93 -0.28 -0.55 8.47 8.50 1p93D1 MET 691 HA 0.01 -0.03 0.36 -0.75 4.52 4.10 1p93D1 MET 691 HB2 -0.03 -0.03 -0.00 -0.04 2.15 2.04 1p93D1 MET 691 HB3 -0.03 0.38 0.24 -0.04 2.03 2.58 1p93D1 MET 691 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 1p93D1 MET 691 HG3 -0.02 -0.03 -0.18 -0.04 2.56 2.28 1p93D1 MET 691 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 1p93D1 THR 692 H -0.05 0.57 0.14 -0.55 8.28 8.39 1p93D1 THR 692 HA -0.10 -0.04 0.46 -0.75 4.39 3.96 1p93D1 THR 692 HB -0.22 -0.09 0.13 -0.04 4.32 4.11 1p93D1 THR 692 HG23 -0.07 0.09 0.13 -0.04 1.22 1.32 1p93D1 TYR 693 H 0.02 0.57 -0.49 -0.55 8.29 7.84 1p93D1 TYR 693 HA -0.01 -0.03 0.64 -0.75 4.56 4.40 1p93D1 TYR 693 HB2 -0.03 0.19 0.09 -0.04 3.06 3.28 1p93D1 TYR 693 HB3 -0.02 0.00 0.02 -0.04 2.98 2.95 1p93D1 TYR 693 HD2 -0.04 0.08 -0.04 -0.04 7.15 7.11 1p93D1 TYR 693 HE2 -0.04 0.03 -0.00 -0.04 6.85 6.80 1p93D1 ILE 694 H 0.07 0.60 0.03 -0.55 8.25 8.40 1p93D1 ILE 694 HA 0.14 0.07 0.56 -0.75 4.18 4.19 1p93D1 ILE 694 HB 0.12 0.13 0.17 -0.04 1.89 2.26 1p93D1 ILE 694 HG12 0.22 -0.04 0.00 -0.04 1.49 1.62 1p93D1 ILE 694 HG13 0.10 0.42 0.02 -0.04 1.21 1.70 1p93D1 ILE 694 HG23 0.31 -0.03 -0.01 -0.04 0.93 1.16 1p93D1 ILE 694 HD13 0.13 -0.03 -0.06 -0.04 0.88 0.89 1p93D1 LYS 695 H 0.02 0.36 -0.22 -0.55 8.42 8.03 1p93D1 LYS 695 HA 0.04 0.06 0.53 -0.75 4.32 4.19 1p93D1 LYS 695 HB2 -0.06 0.17 0.21 -0.04 1.87 2.14 1p93D1 LYS 695 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1p93D1 LYS 695 HG2 -0.00 0.71 0.15 -0.04 1.46 2.28 1p93D1 LYS 695 HG3 -0.03 -0.08 -0.07 -0.04 1.46 1.24 1p93D1 LYS 695 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1p93D1 LYS 695 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 1p93D1 LYS 695 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1p93D1 LYS 695 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1p93D1 GLU 696 H -0.08 0.91 0.19 -0.55 8.60 9.07 1p93D1 GLU 696 HA -0.05 -0.06 0.37 -0.75 4.29 3.79 1p93D1 GLU 696 HB2 -0.24 0.15 0.18 -0.04 2.09 2.13 1p93D1 GLU 696 HB3 -0.04 0.11 0.11 -0.04 1.99 2.13 1p93D1 GLU 696 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.24 1p93D1 GLU 696 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 1p93D1 LEU 697 H 0.05 0.23 -0.90 -0.55 8.37 7.20 1p93D1 LEU 697 HA 0.03 0.04 0.44 -0.75 4.35 4.10 1p93D1 LEU 697 HB2 0.04 0.15 0.07 -0.04 1.64 1.86 1p93D1 LEU 697 HB3 0.10 0.20 0.04 -0.04 1.64 1.94 1p93D1 LEU 697 HG -0.00 -0.04 -0.18 -0.04 1.64 1.38 1p93D1 LEU 697 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.87 1p93D1 LEU 697 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 1p93D1 GLY 698 H 0.09 0.35 -0.16 -0.55 8.43 8.17 1p93D1 GLY 698 HA2 0.10 -0.01 0.33 -0.51 4.01 3.92 1p93D1 GLY 698 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1p93D1 LYS 699 H -0.01 0.35 -0.29 -0.55 8.42 7.92 1p93D1 LYS 699 HA -0.04 0.03 0.44 -0.75 4.32 3.99 1p93D1 LYS 699 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 1p93D1 LYS 699 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1p93D1 LYS 699 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1p93D1 LYS 699 HG3 -0.03 0.11 -0.00 -0.04 1.46 1.50 1p93D1 LYS 699 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1p93D1 LYS 699 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 1p93D1 LYS 699 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 1p93D1 LYS 699 HE3 -0.05 0.00 0.05 -0.04 2.99 2.95 1p93D1 ALA 700 H 0.01 0.40 -0.26 -0.55 8.40 8.00 1p93D1 ALA 700 HA 0.01 -0.03 0.38 -0.75 4.34 3.96 1p93D1 ALA 700 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 1p93D1 ILE 701 H 0.01 0.31 -0.33 -0.55 8.25 7.69 1p93D1 ILE 701 HA 0.02 0.12 0.51 -0.75 4.18 4.08 1p93D1 ILE 701 HB 0.02 0.09 0.01 -0.04 1.89 1.96 1p93D1 ILE 701 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1p93D1 ILE 701 HG13 0.04 0.15 -0.08 -0.04 1.21 1.27 1p93D1 ILE 701 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1p93D1 ILE 701 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.75 1p93D1 VAL 702 H -0.03 0.30 -0.20 -0.55 8.24 7.76 1p93D1 VAL 702 HA -0.06 -0.03 0.38 -0.75 4.13 3.66 1p93D1 VAL 702 HB -0.04 0.18 0.16 -0.04 2.12 2.39 1p93D1 VAL 702 HG13 -0.05 -0.04 -0.05 -0.04 0.97 0.79 1p93D1 VAL 702 HG23 -0.10 0.13 0.08 -0.04 0.95 1.02 1p93D1 LYS 703 H -0.00 0.37 -0.34 -0.55 8.42 7.89 1p93D1 LYS 703 HA 0.00 -0.05 0.41 -0.75 4.32 3.93 1p93D1 LYS 703 HB2 0.02 0.16 0.22 -0.04 1.87 2.23 1p93D1 LYS 703 HB3 0.02 -0.07 0.10 -0.04 1.79 1.79 1p93D1 LYS 703 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 1p93D1 LYS 703 HG3 -0.00 0.33 0.14 -0.04 1.46 1.88 1p93D1 LYS 703 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1p93D1 LYS 703 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1p93D1 LYS 703 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1p93D1 LYS 703 HE3 -0.00 0.09 -0.32 -0.04 2.99 2.71 1p93D1 ARG 704 H 0.00 0.28 0.31 -0.55 8.46 8.50 1p93D1 ARG 704 HA 0.01 -0.04 0.21 -0.75 4.34 3.76 1p93D1 ARG 704 HB2 0.02 -0.09 0.16 -0.04 1.90 1.95 1p93D1 ARG 704 HB3 0.03 0.14 0.51 -0.04 1.80 2.44 1p93D1 ARG 704 HG2 0.02 0.14 -0.43 -0.04 1.67 1.36 1p93D1 ARG 704 HG3 0.01 0.08 -0.09 -0.04 1.67 1.63 1p93D1 ARG 704 HD2 0.03 -0.10 0.04 -0.04 3.22 3.15 1p93D1 ARG 704 HD3 0.03 -0.07 0.05 -0.04 3.22 3.19 1p93D1 SER 708 HA -0.00 0.18 3.15 -0.75 4.49 7.06 1p93D1 SER 708 HB2 -0.02 -0.19 0.14 -0.04 3.95 3.83 1p93D1 SER 708 HB3 -0.03 -0.01 -0.13 -0.04 3.93 3.71 1p93D1 SER 709 H -0.01 0.14 0.14 -0.55 8.46 8.18 1p93D1 SER 709 HA 0.01 0.02 0.39 -0.75 4.49 4.16 1p93D1 SER 709 HB2 0.02 0.05 -0.07 -0.04 3.95 3.90 1p93D1 SER 709 HB3 0.02 0.22 0.69 -0.04 3.93 4.82 1p93D1 GLN 710 H 0.04 0.26 0.15 -0.55 8.47 8.38 1p93D1 GLN 710 HA 0.10 0.11 0.50 -0.75 4.36 4.31 1p93D1 GLN 710 HB2 0.11 -0.10 0.27 -0.04 2.15 2.38 1p93D1 GLN 710 HB3 0.08 0.05 0.16 -0.04 2.02 2.26 1p93D1 GLN 710 HG2 0.06 0.00 0.07 -0.04 2.40 2.49 1p93D1 GLN 710 HG3 0.05 0.05 0.11 -0.04 2.39 2.56 1p93D1 GLN 710 HE21 0.05 0.15 -0.33 -0.04 6.97 6.80 1p93D1 GLN 710 HE22 0.08 -0.28 -0.23 -0.04 7.69 7.23 1p93D1 ASN 711 H -0.02 0.50 -0.67 -0.55 8.53 7.80 1p93D1 ASN 711 HA 0.01 0.09 0.22 -0.75 4.76 4.34 1p93D1 ASN 711 HB2 -0.24 0.00 0.00 -0.04 2.88 2.61 1p93D1 ASN 711 HB3 -0.15 0.01 -0.05 -0.04 2.79 2.55 1p93D1 ASN 711 HD21 -0.05 0.15 -0.03 -0.04 7.03 7.06 1p93D1 ASN 711 HD22 -0.09 -0.09 -0.23 -0.04 7.74 7.29 1p93D1 TRP 712 H 0.16 0.06 -0.71 -0.55 7.97 6.93 1p93D1 TRP 712 HA 0.09 0.09 0.45 -0.75 4.62 4.50 1p93D1 TRP 712 HB2 0.04 -0.01 0.03 -0.04 3.23 3.25 1p93D1 TRP 712 HB3 0.06 0.02 -0.02 -0.04 3.23 3.25 1p93D1 TRP 712 HD1 -0.00 0.00 0.00 -0.04 7.22 7.18 1p93D1 TRP 712 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.13 1p93D1 TRP 712 HE3 -0.15 -0.02 0.06 -0.04 7.59 7.44 1p93D1 TRP 712 HZ2 -0.07 0.00 -0.01 -0.04 7.44 7.31 1p93D1 TRP 712 HZ3 -0.65 0.02 -0.01 -0.04 7.13 6.45 1p93D1 TRP 712 HH2 -0.19 0.01 -0.01 -0.04 7.19 6.96 1p93D1 GLN 713 H 0.23 0.72 0.05 -0.55 8.47 8.92 1p93D1 GLN 713 HA 0.25 0.09 0.60 -0.75 4.36 4.55 1p93D1 GLN 713 HB2 0.12 -0.02 0.11 -0.04 2.15 2.32 1p93D1 GLN 713 HB3 0.13 0.12 0.13 -0.04 2.02 2.36 1p93D1 GLN 713 HG2 0.13 0.03 -0.38 -0.04 2.40 2.13 1p93D1 GLN 713 HG3 0.12 -0.03 0.05 -0.04 2.39 2.48 1p93D1 GLN 713 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 1p93D1 GLN 713 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 1p93D1 ARG 714 H 0.16 0.22 -0.18 -0.55 8.46 8.10 1p93D1 ARG 714 HA 0.09 0.07 0.41 -0.75 4.34 4.16 1p93D1 ARG 714 HB2 0.07 0.02 0.06 -0.04 1.90 2.00 1p93D1 ARG 714 HB3 0.09 0.17 0.12 -0.04 1.80 2.15 1p93D1 ARG 714 HG2 0.04 0.09 -0.03 -0.04 1.67 1.73 1p93D1 ARG 714 HG3 0.04 -0.08 -0.20 -0.04 1.67 1.39 1p93D1 ARG 714 HD2 0.04 -0.07 0.04 -0.04 3.22 3.19 1p93D1 ARG 714 HD3 0.04 0.07 0.01 -0.04 3.22 3.29 1p93D1 PHE 715 H 0.30 0.44 -0.17 -0.55 8.34 8.36 1p93D1 PHE 715 HA 0.05 0.01 0.29 -0.75 4.62 4.22 1p93D1 PHE 715 HB2 0.10 0.06 0.13 -0.04 3.15 3.40 1p93D1 PHE 715 HB3 0.35 0.20 0.09 -0.04 3.06 3.66 1p93D1 PHE 715 HD2 0.16 0.02 -0.09 -0.04 7.28 7.32 1p93D1 PHE 715 HE2 0.12 0.05 0.01 -0.04 7.38 7.52 1p93D1 PHE 715 HZ 0.14 0.01 0.01 -0.04 7.32 7.43 1p93D1 TYR 716 H 0.40 0.18 -0.65 -0.55 8.29 7.67 1p93D1 TYR 716 HA 0.17 0.01 0.42 -0.75 4.56 4.40 1p93D1 TYR 716 HB2 0.18 0.01 0.15 -0.04 3.06 3.36 1p93D1 TYR 716 HB3 0.10 0.20 0.24 -0.04 2.98 3.49 1p93D1 TYR 716 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 1p93D1 TYR 716 HE2 -0.24 0.01 -0.04 -0.04 6.85 6.53 1p93D1 GLN 717 H 0.17 0.54 0.06 -0.55 8.47 8.70 1p93D1 GLN 717 HA -0.12 -0.02 0.35 -0.75 4.36 3.81 1p93D1 GLN 717 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 1p93D1 GLN 717 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1p93D1 GLN 717 HG2 0.21 -0.07 0.06 -0.04 2.40 2.56 1p93D1 GLN 717 HG3 0.19 0.31 0.16 -0.04 2.39 3.00 1p93D1 GLN 717 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 1p93D1 GLN 717 HE22 0.10 -0.04 -0.00 -0.04 7.69 7.71 1p93D1 LEU 718 H -0.10 0.54 -0.22 -0.55 8.37 8.04 1p93D1 LEU 718 HA -0.10 0.05 0.41 -0.75 4.35 3.94 1p93D1 LEU 718 HB2 -0.25 0.08 0.05 -0.04 1.64 1.48 1p93D1 LEU 718 HB3 -0.16 -0.06 -0.04 -0.04 1.64 1.33 1p93D1 LEU 718 HG -0.04 0.16 -0.04 -0.04 1.64 1.68 1p93D1 LEU 718 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1p93D1 LEU 718 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1p93D1 THR 719 H -0.37 0.51 -0.12 -0.55 8.28 7.74 1p93D1 THR 719 HA -0.65 -0.01 0.46 -0.75 4.39 3.44 1p93D1 THR 719 HB -0.23 0.17 0.24 -0.04 4.32 4.46 1p93D1 THR 719 HG23 -0.58 -0.03 -0.14 -0.04 1.22 0.43 1p93D1 LYS 720 H -0.34 0.64 -0.02 -0.55 8.42 8.15 1p93D1 LYS 720 HA 0.19 -0.04 0.33 -0.75 4.32 4.05 1p93D1 LYS 720 HB2 -0.73 0.05 0.07 -0.04 1.87 1.22 1p93D1 LYS 720 HB3 -0.27 0.10 -0.02 -0.04 1.79 1.56 1p93D1 LYS 720 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.35 1p93D1 LYS 720 HG3 0.01 -0.05 0.13 -0.04 1.46 1.51 1p93D1 LYS 720 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.35 1p93D1 LYS 720 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.46 1p93D1 LYS 720 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 1p93D1 LYS 720 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 1p93D1 LEU 721 H -0.15 0.29 -0.94 -0.55 8.37 7.02 1p93D1 LEU 721 HA 0.02 0.05 0.59 -0.75 4.35 4.26 1p93D1 LEU 721 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 1p93D1 LEU 721 HB3 -0.10 0.43 0.17 -0.04 1.64 2.11 1p93D1 LEU 721 HG -0.04 -0.04 -0.44 -0.04 1.64 1.08 1p93D1 LEU 721 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1p93D1 LEU 721 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1p93D1 LEU 722 H -0.20 0.42 0.10 -0.55 8.37 8.15 1p93D1 LEU 722 HA -0.14 0.02 0.39 -0.75 4.35 3.86 1p93D1 LEU 722 HB2 -0.41 0.12 0.13 -0.04 1.64 1.43 1p93D1 LEU 722 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1p93D1 LEU 722 HG -0.36 0.12 0.07 -0.04 1.64 1.43 1p93D1 LEU 722 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.62 1p93D1 LEU 722 HD23 -0.29 -0.03 -0.05 -0.04 0.89 0.48 1p93D1 ASP 723 H 0.08 0.27 -0.48 -0.55 8.40 7.72 1p93D1 ASP 723 HA 0.35 0.15 0.55 -0.75 4.63 4.94 1p93D1 ASP 723 HB2 0.17 0.15 -0.00 -0.04 2.71 2.99 1p93D1 ASP 723 HB3 0.19 0.01 0.09 -0.04 2.70 2.95 1p93D1 SER 724 H 0.08 0.26 -0.32 -0.55 8.46 7.94 1p93D1 SER 724 HA 0.10 -0.01 0.40 -0.75 4.49 4.22 1p93D1 SER 724 HB2 0.13 0.06 0.22 -0.04 3.95 4.32 1p93D1 SER 724 HB3 0.12 0.40 0.29 -0.04 3.93 4.70 1p93D1 MET 725 H 0.01 0.36 -0.55 -0.55 8.47 7.74 1p93D1 MET 725 HA 0.02 -0.03 0.37 -0.75 4.52 4.12 1p93D1 MET 725 HB2 -0.25 0.19 0.12 -0.04 2.15 2.17 1p93D1 MET 725 HB3 -0.17 -0.08 0.01 -0.04 2.03 1.75 1p93D1 MET 725 HG2 -0.12 0.10 0.09 -0.04 2.63 2.65 1p93D1 MET 725 HG3 -0.25 0.01 0.03 -0.04 2.56 2.31 1p93D1 MET 725 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1p93D1 HIS 726 H -0.13 0.38 -0.09 -0.55 8.41 8.03 1p93D1 HIS 726 HA 0.17 -0.03 0.32 -0.75 4.63 4.33 1p93D1 HIS 726 HB2 0.05 0.13 0.05 -0.04 3.26 3.45 1p93D1 HIS 726 HB3 0.08 -0.04 0.05 -0.04 3.20 3.24 1p93D1 HIS 726 HD2 0.06 0.11 0.21 -0.04 6.97 7.31 1p93D1 HIS 726 HE1 -0.06 -0.09 -0.36 -0.04 7.75 7.20 1p93D1 GLU 727 H 0.11 0.29 -0.72 -0.55 8.60 7.73 1p93D1 GLU 727 HA 0.04 0.03 0.53 -0.75 4.29 4.14 1p93D1 GLU 727 HB2 0.04 0.34 0.28 -0.04 2.09 2.71 1p93D1 GLU 727 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.91 1p93D1 GLU 727 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.29 1p93D1 GLU 727 HG3 0.08 0.09 0.02 -0.04 2.34 2.49 1p93D1 VAL 728 H 0.05 0.60 0.21 -0.55 8.24 8.55 1p93D1 VAL 728 HA -0.02 -0.04 0.38 -0.75 4.13 3.70 1p93D1 VAL 728 HB 0.05 -0.02 0.21 -0.04 2.12 2.31 1p93D1 VAL 728 HG13 0.11 -0.01 -0.04 -0.04 0.97 0.99 1p93D1 VAL 728 HG23 0.26 0.08 -0.02 -0.04 0.95 1.23 1p93D1 VAL 729 H -0.04 0.82 -0.01 -0.55 8.24 8.46 1p93D1 VAL 729 HA -0.13 -0.06 0.27 -0.75 4.13 3.46 1p93D1 VAL 729 HB -0.06 0.10 -0.04 -0.04 2.12 2.08 1p93D1 VAL 729 HG13 -0.36 -0.03 -0.17 -0.04 0.97 0.37 1p93D1 VAL 729 HG23 -0.19 0.01 -0.10 -0.04 0.95 0.63 1p93D1 GLU 730 H 0.01 0.43 -0.46 -0.55 8.60 8.03 1p93D1 GLU 730 HA 0.06 -0.06 0.38 -0.75 4.29 3.91 1p93D1 GLU 730 HB2 0.06 0.31 0.32 -0.04 2.09 2.74 1p93D1 GLU 730 HB3 0.00 0.25 0.30 -0.04 1.99 2.50 1p93D1 GLU 730 HG2 0.01 -0.06 -0.11 -0.04 2.34 2.13 1p93D1 GLU 730 HG3 0.04 -0.08 0.08 -0.04 2.34 2.34 1p93D1 ASN 731 H -0.09 0.49 -0.09 -0.55 8.53 8.30 1p93D1 ASN 731 HA -0.02 0.02 0.51 -0.75 4.76 4.51 1p93D1 ASN 731 HB2 -0.46 0.06 0.12 -0.04 2.88 2.56 1p93D1 ASN 731 HB3 -0.31 -0.05 0.05 -0.04 2.79 2.44 1p93D1 ASN 731 HD21 -0.10 -0.01 -0.00 -0.04 7.03 6.88 1p93D1 ASN 731 HD22 -0.14 -0.03 0.02 -0.04 7.74 7.55 1p93D1 LEU 732 H -0.08 0.49 0.01 -0.55 8.37 8.24 1p93D1 LEU 732 HA 0.05 0.00 0.36 -0.75 4.35 4.01 1p93D1 LEU 732 HB2 -0.09 0.13 0.09 -0.04 1.64 1.73 1p93D1 LEU 732 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.54 1p93D1 LEU 732 HG -0.04 0.20 0.00 -0.04 1.64 1.76 1p93D1 LEU 732 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1p93D1 LEU 732 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.83 1p93D1 LEU 733 H 0.01 0.47 -0.58 -0.55 8.37 7.72 1p93D1 LEU 733 HA 0.09 0.05 0.81 -0.75 4.35 4.54 1p93D1 LEU 733 HB2 0.03 0.22 0.14 -0.04 1.64 1.98 1p93D1 LEU 733 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1p93D1 LEU 733 HG -0.16 0.08 -0.07 -0.04 1.64 1.44 1p93D1 LEU 733 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.61 1p93D1 LEU 733 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 1p93D1 ASN 734 H 0.09 0.55 0.20 -0.55 8.53 8.82 1p93D1 ASN 734 HA 0.14 0.03 0.44 -0.75 4.76 4.62 1p93D1 ASN 734 HB2 0.09 0.08 0.13 -0.04 2.88 3.13 1p93D1 ASN 734 HB3 0.07 -0.05 0.15 -0.04 2.79 2.92 1p93D1 ASN 734 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1p93D1 ASN 734 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 1p93D1 TYR 735 H 0.23 0.10 -0.92 -0.55 8.29 7.15 1p93D1 TYR 735 HA 0.12 0.11 0.76 -0.75 4.56 4.80 1p93D1 TYR 735 HB2 0.07 0.20 -0.02 -0.04 3.06 3.28 1p93D1 TYR 735 HB3 0.10 0.08 -0.04 -0.04 2.98 3.08 1p93D1 TYR 735 HD2 0.11 0.02 -0.15 -0.04 7.15 7.09 1p93D1 TYR 735 HE2 0.08 0.01 -0.07 -0.04 6.85 6.82 1p93D1 CYS 736 H 0.27 0.29 -0.02 -0.55 8.50 8.50 1p93D1 CYS 736 HA 0.38 0.02 0.49 -0.75 4.58 4.71 1p93D1 CYS 736 HB2 0.25 -0.01 0.18 -0.04 2.97 3.35 1p93D1 CYS 736 HB3 0.20 0.01 0.40 -0.04 2.97 3.54 1p93D1 PHE 737 H 0.34 0.94 -0.02 -0.55 8.34 9.04 1p93D1 PHE 737 HA 0.14 0.06 0.42 -0.75 4.62 4.49 1p93D1 PHE 737 HB2 0.08 0.10 0.10 -0.04 3.15 3.39 1p93D1 PHE 737 HB3 0.10 -0.02 0.02 -0.04 3.06 3.12 1p93D1 PHE 737 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.18 1p93D1 PHE 737 HE2 0.07 0.09 -0.12 -0.04 7.38 7.38 1p93D1 PHE 737 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 1p93D1 GLN 738 H 0.20 0.23 -0.42 -0.55 8.47 7.93 1p93D1 GLN 738 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1p93D1 GLN 738 HB2 -0.06 0.12 0.15 -0.04 2.15 2.32 1p93D1 GLN 738 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 1p93D1 GLN 738 HG2 0.04 -0.10 0.09 -0.04 2.40 2.39 1p93D1 GLN 738 HG3 0.03 0.64 0.26 -0.04 2.39 3.28 1p93D1 GLN 738 HE21 -0.04 -0.05 0.03 -0.04 6.97 6.87 1p93D1 GLN 738 HE22 0.00 -0.01 0.06 -0.04 7.69 7.70 1p93D1 THR 739 H 0.19 0.47 -0.20 -0.55 8.28 8.19 1p93D1 THR 739 HA 0.13 0.00 0.36 -0.75 4.39 4.13 1p93D1 THR 739 HB 0.25 -0.09 0.06 -0.04 4.32 4.50 1p93D1 THR 739 HG23 0.27 0.08 0.05 -0.04 1.22 1.59 1p93D1 PHE 740 H 0.20 0.25 -0.91 -0.55 8.34 7.33 1p93D1 PHE 740 HA -0.01 0.06 0.58 -0.75 4.62 4.49 1p93D1 PHE 740 HB2 -0.81 -0.03 0.03 -0.04 3.15 2.31 1p93D1 PHE 740 HB3 -0.31 0.24 0.21 -0.04 3.06 3.16 1p93D1 PHE 740 HD2 -1.01 0.01 -0.03 -0.04 7.28 6.21 1p93D1 PHE 740 HE2 -0.25 -0.04 -0.09 -0.04 7.38 6.96 1p93D1 PHE 740 HZ -0.14 -0.04 -0.06 -0.04 7.32 7.04 1p93D1 LEU 741 H -0.17 0.32 -0.13 -0.55 8.37 7.84 1p93D1 LEU 741 HA -0.57 0.08 0.61 -0.75 4.35 3.72 1p93D1 LEU 741 HB2 -0.18 -0.23 0.26 -0.04 1.64 1.45 1p93D1 LEU 741 HB3 -0.28 -0.07 0.03 -0.04 1.64 1.28 1p93D1 LEU 741 HG -0.39 0.46 0.13 -0.04 1.64 1.80 1p93D1 LEU 741 HD13 -0.13 -0.05 -0.09 -0.04 0.93 0.61 1p93D1 LEU 741 HD23 -0.95 -0.02 -0.10 -0.04 0.89 -0.22 1p93D1 ASP 742 H -0.11 0.20 0.16 -0.55 8.40 8.10 1p93D1 ASP 742 HA -0.08 -0.04 0.43 -0.75 4.63 4.18 1p93D1 ASP 742 HB2 -0.05 0.03 0.14 -0.04 2.71 2.79 1p93D1 ASP 742 HB3 -0.03 0.11 0.11 -0.04 2.70 2.85 1p93D1 LYS 743 H -0.07 0.10 0.24 -0.55 8.42 8.13 1p93D1 LYS 743 HA -0.05 0.29 0.78 -0.75 4.32 4.59 1p93D1 LYS 743 HB2 -0.08 0.16 0.11 -0.04 1.87 2.02 1p93D1 LYS 743 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.72 1p93D1 LYS 743 HG2 -0.08 -0.08 0.10 -0.04 1.46 1.37 1p93D1 LYS 743 HG3 -0.05 0.08 0.09 -0.04 1.46 1.54 1p93D1 LYS 743 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 1p93D1 LYS 743 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1p93D1 LYS 743 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.84 1p93D1 LYS 743 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.93 1p93D1 THR 744 H -0.05 0.09 -0.04 -0.55 8.28 7.73 1p93D1 THR 744 HA -0.07 0.09 0.37 -0.75 4.39 4.03 1p93D1 THR 744 HB -0.03 0.00 -0.01 -0.04 4.32 4.24 1p93D1 THR 744 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1p93D1 MET 745 H -0.04 -0.14 -1.54 -0.55 8.47 6.21 1p93D1 MET 745 HA 0.01 0.08 0.49 -0.75 4.52 4.35 1p93D1 MET 745 HB2 0.04 0.20 0.07 -0.04 2.15 2.42 1p93D1 MET 745 HB3 0.09 -0.08 0.00 -0.04 2.03 2.00 1p93D1 MET 745 HG2 0.00 -0.23 -0.25 -0.04 2.63 2.11 1p93D1 MET 745 HG3 0.05 0.18 -0.01 -0.04 2.56 2.74 1p93D1 MET 745 HE3 0.01 -0.03 -0.22 -0.04 2.10 1.81 1p93D1 SER 746 H -0.08 0.34 0.02 -0.55 8.46 8.19 1p93D1 SER 746 HA -0.26 0.04 0.29 -0.75 4.49 3.80 1p93D1 SER 746 HB2 -0.58 0.18 0.27 -0.04 3.95 3.78 1p93D1 SER 746 HB3 -1.57 -0.08 0.11 -0.04 3.93 2.34 1p93D1 ILE 747 H 0.11 0.05 -0.48 -0.55 8.25 7.39 1p93D1 ILE 747 HA 0.32 0.07 0.66 -0.75 4.18 4.48 1p93D1 ILE 747 HB 0.18 0.16 0.06 -0.04 1.89 2.25 1p93D1 ILE 747 HG12 0.22 -0.04 0.07 -0.04 1.49 1.70 1p93D1 ILE 747 HG13 0.25 0.09 -0.10 -0.04 1.21 1.41 1p93D1 ILE 747 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1p93D1 ILE 747 HD13 0.14 -0.02 -0.02 -0.04 0.88 0.94 1p93D1 GLU 748 H 0.10 0.07 0.21 -0.55 8.60 8.44 1p93D1 GLU 748 HA 0.22 0.25 0.90 -0.75 4.29 4.91 1p93D1 GLU 748 HB2 0.15 0.02 -0.01 -0.04 2.09 2.21 1p93D1 GLU 748 HB3 0.08 -0.02 -0.04 -0.04 1.99 1.97 1p93D1 GLU 748 HG2 0.10 -0.04 -0.02 -0.04 2.34 2.33 1p93D1 GLU 748 HG3 0.14 0.04 0.06 -0.04 2.34 2.53 1p93D1 PHE 749 H 0.34 0.22 0.15 -0.55 8.34 8.49 1p93D1 PHE 749 HA 0.06 0.18 0.88 -0.75 4.62 4.98 1p93D1 PHE 749 HB2 0.16 -0.01 -0.03 -0.04 3.15 3.22 1p93D1 PHE 749 HB3 0.03 0.01 -0.10 -0.04 3.06 2.96 1p93D1 PHE 749 HD2 0.11 -0.05 -0.14 -0.04 7.28 7.15 1p93D1 PHE 749 HE2 0.17 0.14 -0.18 -0.04 7.38 7.47 1p93D1 PHE 749 HZ 0.21 0.03 -0.24 -0.04 7.32 7.27 1p93D1 PRO 750 HA 0.05 0.11 0.49 -0.51 4.44 4.58 1p93D1 PRO 750 HB2 0.01 -0.09 0.10 -0.04 2.28 2.25 1p93D1 PRO 750 HB3 0.01 0.13 0.12 -0.04 2.02 2.24 1p93D1 PRO 750 HG2 0.00 -0.40 0.10 -0.04 2.03 1.70 1p93D1 PRO 750 HG3 -0.00 0.28 0.21 -0.04 2.03 2.47 1p93D1 PRO 750 HD2 0.17 0.08 0.17 -0.04 3.68 4.06 1p93D1 PRO 750 HD3 -0.00 0.15 -0.17 -0.04 3.65 3.59 1p93D1 GLU 751 H 0.03 0.19 0.18 -0.55 8.60 8.45 1p93D1 GLU 751 HA 0.03 0.12 0.38 -0.75 4.29 4.07 1p93D1 GLU 751 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1p93D1 GLU 751 HB3 0.00 0.02 0.03 -0.04 1.99 2.01 1p93D1 GLU 751 HG2 0.03 0.05 0.08 -0.04 2.34 2.46 1p93D1 GLU 751 HG3 0.03 0.01 0.11 -0.04 2.34 2.45 1p93D1 MET 752 H -0.02 0.09 -0.20 -0.55 8.47 7.79 1p93D1 MET 752 HA -0.07 0.07 0.37 -0.75 4.52 4.13 1p93D1 MET 752 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.17 1p93D1 MET 752 HB3 -0.12 0.04 0.05 -0.04 2.03 1.97 1p93D1 MET 752 HG2 -0.04 -0.01 0.07 -0.04 2.63 2.61 1p93D1 MET 752 HG3 -0.06 0.09 0.08 -0.04 2.56 2.63 1p93D1 MET 752 HE3 -0.05 -0.01 0.04 -0.04 2.10 2.04 1p93D1 LEU 753 H -0.08 0.16 -0.18 -0.55 8.37 7.73 1p93D1 LEU 753 HA -0.39 0.03 0.43 -0.75 4.35 3.66 1p93D1 LEU 753 HB2 0.07 0.12 0.04 -0.04 1.64 1.84 1p93D1 LEU 753 HB3 -0.09 -0.00 0.10 -0.04 1.64 1.61 1p93D1 LEU 753 HG -0.13 -0.08 0.08 -0.04 1.64 1.47 1p93D1 LEU 753 HD13 0.08 0.00 0.06 -0.04 0.93 1.03 1p93D1 LEU 753 HD23 -0.75 0.00 -0.08 -0.04 0.89 0.02 1p93D1 ALA 754 H -0.06 0.33 -0.63 -0.55 8.40 7.49 1p93D1 ALA 754 HA -0.17 0.09 0.49 -0.75 4.34 3.99 1p93D1 ALA 754 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 1p93D1 GLU 755 H -0.06 0.44 0.08 -0.55 8.60 8.52 1p93D1 GLU 755 HA -0.02 0.01 0.36 -0.75 4.29 3.89 1p93D1 GLU 755 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.14 1p93D1 GLU 755 HB3 -0.07 0.11 0.14 -0.04 1.99 2.12 1p93D1 GLU 755 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1p93D1 GLU 755 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 1p93D1 ILE 756 H -0.17 0.24 -0.42 -0.55 8.25 7.34 1p93D1 ILE 756 HA -0.11 0.04 0.37 -0.75 4.18 3.73 1p93D1 ILE 756 HB -0.42 -0.07 0.15 -0.04 1.89 1.50 1p93D1 ILE 756 HG12 -0.26 -0.01 -0.02 -0.04 1.49 1.16 1p93D1 ILE 756 HG13 -0.23 0.09 0.11 -0.04 1.21 1.13 1p93D1 ILE 756 HG23 -0.45 0.00 -0.08 -0.04 0.93 0.37 1p93D1 ILE 756 HD13 -0.62 -0.05 -0.10 -0.04 0.88 0.06 1p93D1 ILE 757 H -0.26 0.34 0.05 -0.55 8.25 7.83 1p93D1 ILE 757 HA -0.05 -0.10 0.31 -0.75 4.18 3.59 1p93D1 ILE 757 HB -0.81 0.08 0.11 -0.04 1.89 1.22 1p93D1 ILE 757 HG12 0.01 -0.12 0.07 -0.04 1.49 1.41 1p93D1 ILE 757 HG13 -0.30 0.24 0.22 -0.04 1.21 1.32 1p93D1 ILE 757 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.39 1p93D1 ILE 757 HD13 -0.62 -0.02 -0.05 -0.04 0.88 0.15 1p93D1 THR 758 H -0.13 0.47 -0.58 -0.55 8.28 7.50 1p93D1 THR 758 HA 0.19 -0.03 0.37 -0.75 4.39 4.17 1p93D1 THR 758 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1p93D1 THR 758 HG23 0.08 -0.03 -0.13 -0.04 1.22 1.09 1p93D1 ASN 759 H -0.01 0.61 0.16 -0.55 8.53 8.75 1p93D1 ASN 759 HA 0.02 -0.10 0.45 -0.75 4.76 4.37 1p93D1 ASN 759 HB2 -0.00 -0.12 0.18 -0.04 2.88 2.90 1p93D1 ASN 759 HB3 -0.02 0.21 0.36 -0.04 2.79 3.30 1p93D1 ASN 759 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.87 1p93D1 ASN 759 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1p93D1 GLN 760 H -0.03 0.64 -0.17 -0.55 8.47 8.37 1p93D1 GLN 760 HA -0.01 -0.06 0.31 -0.75 4.36 3.85 1p93D1 GLN 760 HB2 -0.02 0.08 -0.12 -0.04 2.15 2.05 1p93D1 GLN 760 HB3 -0.20 -0.39 0.16 -0.04 2.02 1.55 1p93D1 GLN 760 HG2 0.06 -0.09 -0.06 -0.04 2.40 2.27 1p93D1 GLN 760 HG3 0.13 0.26 0.06 -0.04 2.39 2.80 1p93D1 GLN 760 HE21 0.31 -0.06 -0.13 -0.04 6.97 7.05 1p93D1 GLN 760 HE22 0.15 -0.02 -0.19 -0.04 7.69 7.59 1p93D1 ILE 761 H -0.39 0.05 0.04 -0.55 8.25 7.41 1p93D1 ILE 761 HA -1.43 -0.09 0.21 -0.75 4.18 2.11 1p93D1 ILE 761 HB -1.28 0.17 0.03 -0.04 1.89 0.77 1p93D1 ILE 761 HG12 -0.64 -0.06 0.07 -0.04 1.49 0.82 1p93D1 ILE 761 HG13 -0.27 0.04 0.14 -0.04 1.21 1.08 1p93D1 ILE 761 HG23 -0.82 -0.02 -0.05 -0.04 0.93 -0.00 1p93D1 ILE 761 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 1p93D1 PRO 762 HA 0.09 -0.03 0.48 -0.51 4.44 4.46 1p93D1 PRO 762 HB2 0.09 -0.03 0.22 -0.04 2.28 2.53 1p93D1 PRO 762 HB3 0.14 -0.10 0.09 -0.04 2.02 2.11 1p93D1 PRO 762 HG2 0.21 0.07 0.16 -0.04 2.03 2.44 1p93D1 PRO 762 HG3 0.50 -0.14 0.04 -0.04 2.03 2.40 1p93D1 PRO 762 HD2 0.02 0.33 -0.64 -0.04 3.68 3.35 1p93D1 PRO 762 HD3 0.02 0.13 0.03 -0.04 3.65 3.80 1p93D1 LYS 763 H 0.06 0.42 0.17 -0.55 8.42 8.52 1p93D1 LYS 763 HA 0.06 -0.02 0.45 -0.75 4.32 4.05 1p93D1 LYS 763 HB2 0.05 -0.10 0.07 -0.04 1.87 1.85 1p93D1 LYS 763 HB3 0.05 0.03 0.23 -0.04 1.79 2.06 1p93D1 LYS 763 HG2 0.06 0.74 0.46 -0.04 1.46 2.67 1p93D1 LYS 763 HG3 0.12 -0.23 0.12 -0.04 1.46 1.42 1p93D1 LYS 763 HD2 0.04 -0.12 -0.00 -0.04 1.69 1.57 1p93D1 LYS 763 HD3 0.04 0.10 0.07 -0.04 1.68 1.84 1p93D1 LYS 763 HE2 0.04 0.01 -0.12 -0.04 2.99 2.87 1p93D1 LYS 763 HE3 0.09 -0.09 -0.07 -0.04 2.99 2.88 1p93D1 TYR 764 H 0.18 0.44 -0.15 -0.55 8.29 8.21 1p93D1 TYR 764 HA -0.01 -0.11 0.22 -0.75 4.56 3.91 1p93D1 TYR 764 HB2 0.03 -0.06 -0.03 -0.04 3.06 2.95 1p93D1 TYR 764 HB3 0.00 0.10 -0.28 -0.04 2.98 2.76 1p93D1 TYR 764 HD2 0.01 0.23 -0.17 -0.04 7.15 7.18 1p93D1 TYR 764 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.72 1p93D1 SER 765 H 0.18 0.57 -0.87 -0.55 8.46 7.80 1p93D1 SER 765 HA -0.22 -0.02 0.54 -0.75 4.49 4.04 1p93D1 SER 765 HB2 0.06 0.30 0.21 -0.04 3.95 4.48 1p93D1 SER 765 HB3 0.01 -0.14 0.16 -0.04 3.93 3.91 1p93D1 ASN 766 H -0.00 0.72 -0.09 -0.55 8.53 8.60 1p93D1 ASN 766 HA -0.03 0.08 0.56 -0.75 4.76 4.62 1p93D1 ASN 766 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 1p93D1 ASN 766 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.85 1p93D1 ASN 766 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 1p93D1 ASN 766 HD22 0.01 -0.05 0.05 -0.04 7.74 7.70 1p93D1 GLY 767 H -0.14 0.30 -0.70 -0.55 8.43 7.35 1p93D1 GLY 767 HA2 -0.16 0.04 0.32 -0.51 4.01 3.70 1p93D1 GLY 767 HA3 -0.09 0.02 0.33 -0.51 4.01 3.76 1p93D1 ASN 768 H -0.05 0.02 -0.46 -0.55 8.53 7.50 1p93D1 ASN 768 HA -0.04 0.15 0.52 -0.75 4.76 4.63 1p93D1 ASN 768 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.78 1p93D1 ASN 768 HB3 -0.02 0.01 0.00 -0.04 2.79 2.75 1p93D1 ASN 768 HD21 0.02 0.19 -0.21 -0.04 7.03 6.99 1p93D1 ASN 768 HD22 -0.01 0.13 -0.14 -0.04 7.74 7.68 1p93D1 ILE 769 H -0.07 -0.02 -0.34 -0.55 8.25 7.27 1p93D1 ILE 769 HA -0.06 0.33 0.88 -0.75 4.18 4.58 1p93D1 ILE 769 HB -0.03 -0.02 0.02 -0.04 1.89 1.82 1p93D1 ILE 769 HG12 0.18 -0.03 -0.09 -0.04 1.49 1.50 1p93D1 ILE 769 HG13 0.02 0.04 -0.09 -0.04 1.21 1.13 1p93D1 ILE 769 HG23 -0.20 -0.04 -0.18 -0.04 0.93 0.46 1p93D1 ILE 769 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.77 1p93D1 LYS 770 H -0.15 0.65 0.18 -0.55 8.42 8.55 1p93D1 LYS 770 HA -0.14 0.21 1.01 -0.75 4.32 4.65 1p93D1 LYS 770 HB2 -0.09 0.05 -0.14 -0.04 1.87 1.64 1p93D1 LYS 770 HB3 -0.12 -0.13 -0.13 -0.04 1.79 1.37 1p93D1 LYS 770 HG2 -0.13 0.02 -0.36 -0.04 1.46 0.95 1p93D1 LYS 770 HG3 -0.11 0.06 -0.10 -0.04 1.46 1.28 1p93D1 LYS 770 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1p93D1 LYS 770 HD3 -0.07 -0.12 -0.09 -0.04 1.68 1.35 1p93D1 LYS 770 HE2 -0.08 -0.00 -0.08 -0.04 2.99 2.79 1p93D1 LYS 770 HE3 -0.07 0.04 -0.05 -0.04 2.99 2.86 1p93D1 LYS 771 H -0.22 0.16 -0.01 -0.55 8.42 7.79 1p93D1 LYS 771 HA -0.45 -0.01 0.43 -0.75 4.32 3.54 1p93D1 LYS 771 HB2 -0.41 -0.00 0.07 -0.04 1.87 1.48 1p93D1 LYS 771 HB3 -1.24 0.03 0.06 -0.04 1.79 0.60 1p93D1 LYS 771 HG2 -0.22 -0.05 -0.00 -0.04 1.46 1.15 1p93D1 LYS 771 HG3 -0.17 0.03 0.05 -0.04 1.46 1.33 1p93D1 LYS 771 HD2 0.15 -0.04 0.02 -0.04 1.69 1.78 1p93D1 LYS 771 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 1p93D1 LYS 771 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.89 1p93D1 LYS 771 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 1p93D1 LEU 772 H -0.20 0.80 0.52 -0.55 8.37 8.95 1p93D1 LEU 772 HA -0.17 -0.00 0.63 -0.75 4.35 4.05 1p93D1 LEU 772 HB2 -0.06 0.07 0.22 -0.04 1.64 1.83 1p93D1 LEU 772 HB3 -0.19 -0.09 0.06 -0.04 1.64 1.38 1p93D1 LEU 772 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 1p93D1 LEU 772 HD13 0.18 0.09 -0.02 -0.04 0.93 1.13 1p93D1 LEU 772 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.72 1p93D1 LEU 773 H -0.21 0.18 0.19 -0.55 8.37 7.98 1p93D1 LEU 773 HA -0.07 0.22 0.98 -0.75 4.35 4.73 1p93D1 LEU 773 HB2 -0.08 -0.01 -0.08 -0.04 1.64 1.43 1p93D1 LEU 773 HB3 -0.00 -0.17 0.02 -0.04 1.64 1.44 1p93D1 LEU 773 HG -0.16 0.09 -0.63 -0.04 1.64 0.89 1p93D1 LEU 773 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1p93D1 LEU 773 HD23 0.06 0.04 0.08 -0.04 0.89 1.02 1p93D1 PHE 774 H 0.13 0.15 0.16 -0.55 8.34 8.22 1p93D1 PHE 774 HA -0.18 0.18 0.76 -0.75 4.62 4.63 1p93D1 PHE 774 HB2 -0.44 0.01 -0.09 -0.04 3.15 2.60 1p93D1 PHE 774 HB3 -0.44 0.00 0.06 -0.04 3.06 2.65 1p93D1 PHE 774 HD2 -0.05 -0.03 -0.06 -0.04 7.28 7.11 1p93D1 PHE 774 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.22 1p93D1 PHE 774 HZ -0.03 0.03 -0.12 -0.04 7.32 7.16 1p93D1 HIS 775 H 0.04 0.07 0.02 -0.55 8.41 8.00 1p93D1 HIS 775 HA 0.10 0.10 0.61 -0.75 4.63 4.69 1p93D1 HIS 775 HB2 0.09 -0.03 0.01 -0.04 3.26 3.29 1p93D1 HIS 775 HB3 0.11 0.08 -0.01 -0.04 3.20 3.34 1p93D1 HIS 775 HD2 -0.01 -0.05 -0.17 -0.04 6.97 6.69 1p93D1 HIS 775 HE1 0.24 -0.03 0.00 -0.04 7.75 7.92 1p93D1 GLN 776 H 0.12 0.17 -0.01 -0.55 8.47 8.21 1p93D1 GLN 776 HA 0.06 0.27 0.72 -0.75 4.36 4.66 1p93D1 GLN 776 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 1p93D1 GLN 776 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 1p93D1 GLN 776 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 1p93D1 GLN 776 HG3 -0.00 0.09 -0.15 -0.04 2.39 2.29 1p93D1 GLN 776 HE21 0.01 0.10 -0.36 -0.04 6.97 6.68 1p93D1 GLN 776 HE22 0.04 0.01 -0.11 -0.04 7.69 7.60