============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 5 1.000 -3.656 23.687 47.686 -99.200 -91.000 HIS 6 0.900 -6.871 28.310 45.695 -99.200 -91.000 HIS 16 0.900 -15.884 31.416 39.475 -99.200 -91.000 HIS 30 0.900 -15.482 38.686 42.232 -99.200 -91.000 HIS 39 0.900 -2.312 33.231 46.893 -99.200 -91.000 HIS 54 0.900 4.723 34.917 40.493 -99.200 -91.000 HIS 57 0.900 9.712 39.454 27.453 -99.200 -91.000 HIS 68 0.900 -0.464 30.719 39.363 -99.200 -91.000 HIS 71 0.900 -13.188 25.733 37.572 -99.200 -91.000 TYR 77 0.840 0.936 33.913 26.908 -99.200 -91.000 HIS 82 0.900 11.573 33.213 27.001 -99.200 -91.000 PHE 84 1.000 12.425 31.514 31.007 -99.200 -91.000 PHE 86 1.000 9.438 30.175 34.894 -99.200 -91.000 PHE 90 1.000 -2.750 23.175 42.209 -99.200 -91.000 TRP 94 1.040 2.016 26.844 24.708 -99.200 -91.000 TRP6 94 1.020 0.911 28.765 25.495 -99.200 -91.000 PHE 98 1.000 -6.131 28.334 13.027 -99.200 -91.000 TRP 215 1.040 0.005 60.188 18.395 -99.200 -91.000 TRP6 215 1.020 -0.842 58.008 18.087 -99.200 -91.000 HIS 238 0.900 13.846 57.203 14.996 -99.200 -91.000 HIS 249 0.900 9.906 53.094 25.647 -99.200 -91.000 TRP 255 1.040 -2.222 48.306 28.968 -99.200 -91.000 TRP6 255 1.020 -3.773 46.711 28.178 -99.200 -91.000 TYR 289 0.840 -12.180 32.176 30.368 -99.200 -91.000 TYR 292 0.840 -19.856 31.642 19.608 -99.200 -91.000 TYR 293 0.840 -19.529 39.881 23.889 -99.200 -91.000 PHE 307 1.000 -0.249 34.502 6.208 -99.200 -91.000 TYR 317 0.840 -0.464 31.990 0.735 -99.200 -91.000 PHE 324 1.000 12.456 26.979 7.436 -99.200 -91.000 HIS 329 0.900 1.168 37.108 19.301 -99.200 -91.000 TYR 352 0.840 5.923 38.576 -3.173 -99.200 -91.000 HIS 356 0.900 15.397 38.035 12.309 -99.200 -91.000 TYR 359 0.840 13.683 30.612 16.462 -99.200 -91.000 PHE 386 1.000 27.118 31.772 6.102 -99.200 -91.000 TYR 409 0.840 27.814 27.641 15.361 -99.200 -91.000 PHE 412 1.000 27.909 38.680 20.365 -99.200 -91.000 TYR 426 0.840 19.580 38.515 22.232 -99.200 -91.000 HIS 428 0.900 20.642 39.083 32.295 -99.200 -91.000 TYR 459 0.840 34.164 41.672 9.596 -99.200 -91.000 PHE 462 1.000 38.312 40.781 4.159 -99.200 -91.000 PHE 470 1.000 31.256 35.959 1.606 -99.200 -91.000 PHE 484 1.000 37.893 37.870 20.929 -99.200 -91.000 TYR 485 0.840 30.784 37.904 24.902 -99.200 -91.000 HIS 494 0.900 10.503 38.617 12.088 -99.200 -91.000 HIS 495 0.900 5.779 41.870 8.973 -99.200 -91.000 TYR 521 0.840 -12.606 53.013 8.434 -99.200 -91.000 HIS 531 0.900 5.866 46.734 5.538 -99.200 -91.000 TYR 547 0.840 -0.679 53.255 6.544 -99.200 -91.000 PHE 558 1.000 -18.700 54.675 8.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d4dA1 VAL 4 HA -0.22 -0.02 0.25 -0.75 4.13 3.38 1d4dA1 VAL 4 HB -0.08 0.23 -0.27 -0.04 2.12 1.97 1d4dA1 VAL 4 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.87 1d4dA1 VAL 4 HG23 -0.03 -0.04 -0.11 -0.04 0.95 0.73 1d4dA1 LEU 5 H -0.70 0.22 0.10 -0.55 8.37 7.45 1d4dA1 LEU 5 HA -1.02 -0.06 0.24 -0.75 4.35 2.75 1d4dA1 LEU 5 HB2 -0.14 0.32 0.10 -0.04 1.64 1.88 1d4dA1 LEU 5 HB3 -0.17 -0.06 -0.15 -0.04 1.64 1.22 1d4dA1 LEU 5 HG 0.38 0.04 0.00 -0.04 1.64 2.02 1d4dA1 LEU 5 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.81 1d4dA1 LEU 5 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 1d4dA1 ALA 6 H -0.21 0.59 -0.02 -0.55 8.40 8.21 1d4dA1 ALA 6 HA -0.08 0.04 0.36 -0.75 4.34 3.90 1d4dA1 ALA 6 HB3 -0.18 -0.02 -0.07 -0.04 1.41 1.10 1d4dA1 ASP 7 H -0.07 0.66 -0.08 -0.55 8.40 8.37 1d4dA1 ASP 7 HA 0.04 0.06 0.69 -0.75 4.63 4.66 1d4dA1 ASP 7 HB2 0.01 0.15 0.15 -0.04 2.71 2.99 1d4dA1 ASP 7 HB3 0.05 -0.05 0.08 -0.04 2.70 2.74 1d4dA1 PHE 8 H 0.02 0.36 -0.15 -0.55 8.34 8.02 1d4dA1 PHE 8 HA 0.04 0.00 0.21 -0.75 4.62 4.11 1d4dA1 PHE 8 HB2 0.15 -0.01 0.01 -0.04 3.15 3.26 1d4dA1 PHE 8 HB3 0.05 0.15 0.03 -0.04 3.06 3.25 1d4dA1 PHE 8 HD2 0.10 0.02 -0.06 -0.04 7.28 7.29 1d4dA1 PHE 8 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1d4dA1 PHE 8 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1d4dA1 HIS 9 H 0.20 0.28 -0.63 -0.55 8.41 7.72 1d4dA1 HIS 9 HA -0.10 0.07 0.74 -0.75 4.63 4.58 1d4dA1 HIS 9 HB2 -0.03 0.06 -0.01 -0.04 3.26 3.24 1d4dA1 HIS 9 HB3 -0.03 -0.07 0.05 -0.04 3.20 3.10 1d4dA1 HIS 9 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.86 1d4dA1 HIS 9 HE1 0.26 -0.02 -0.08 -0.04 7.75 7.86 1d4dA1 GLY 10 H 0.02 0.70 -0.17 -0.55 8.43 8.44 1d4dA1 GLY 10 HA2 0.03 0.10 0.74 -0.51 4.01 4.37 1d4dA1 GLY 10 HA3 0.03 0.01 0.39 -0.51 4.01 3.93 1d4dA1 GLU 11 H -0.04 0.35 -0.01 -0.55 8.60 8.36 1d4dA1 GLU 11 HA -0.04 -0.00 0.33 -0.75 4.29 3.82 1d4dA1 GLU 11 HB2 -0.07 -0.06 0.09 -0.04 2.09 2.01 1d4dA1 GLU 11 HB3 -0.06 0.00 0.07 -0.04 1.99 1.97 1d4dA1 GLU 11 HG2 -0.36 0.40 0.15 -0.04 2.34 2.50 1d4dA1 GLU 11 HG3 -0.27 -0.03 -0.04 -0.04 2.34 1.96 1d4dA1 MET 12 H -0.14 0.01 -0.50 -0.55 8.47 7.29 1d4dA1 MET 12 HA -0.10 0.07 0.28 -0.75 4.52 4.02 1d4dA1 MET 12 HB2 -0.09 0.08 0.12 -0.04 2.15 2.22 1d4dA1 MET 12 HB3 -0.07 -0.08 0.17 -0.04 2.03 2.01 1d4dA1 MET 12 HG2 -0.13 -0.01 0.02 -0.04 2.63 2.47 1d4dA1 MET 12 HG3 -0.23 0.01 0.01 -0.04 2.56 2.30 1d4dA1 MET 12 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 1d4dA1 GLY 13 H -0.03 0.08 0.06 -0.55 8.43 7.99 1d4dA1 GLY 13 HA2 -0.01 0.14 0.50 -0.51 4.01 4.13 1d4dA1 GLY 13 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.77 1d4dA1 GLY 14 H 0.01 0.35 -0.05 -0.55 8.43 8.19 1d4dA1 GLY 14 HA2 0.02 0.10 0.27 -0.51 4.01 3.89 1d4dA1 GLY 14 HA3 0.02 0.12 1.11 -0.51 4.01 4.75 1d4dA1 CYS 15 H 0.05 0.12 0.23 -0.55 8.50 8.35 1d4dA1 CYS 15 HA 0.10 0.18 0.81 -0.75 4.58 4.92 1d4dA1 CYS 15 HB2 0.07 0.05 0.11 -0.04 2.97 3.17 1d4dA1 CYS 15 HB3 0.15 -0.08 -0.09 -0.04 2.97 2.92 1d4dA1 ASP 16 H 0.05 -0.08 0.09 -0.55 8.40 7.92 1d4dA1 ASP 16 HA 0.07 0.21 0.14 -0.75 4.63 4.30 1d4dA1 ASP 16 HB2 0.03 -0.12 0.11 -0.04 2.71 2.69 1d4dA1 ASP 16 HB3 0.03 0.10 -0.27 -0.04 2.70 2.52 1d4dA1 SER 17 H 0.02 0.03 -0.61 -0.55 8.46 7.36 1d4dA1 SER 17 HA 0.00 0.05 0.27 -0.75 4.49 4.06 1d4dA1 SER 17 HB2 -0.01 -0.00 -0.14 -0.04 3.95 3.75 1d4dA1 SER 17 HB3 0.03 -0.00 -0.02 -0.04 3.93 3.89 1d4dA1 CYS 18 H -0.07 0.09 -0.34 -0.55 8.50 7.62 1d4dA1 CYS 18 HA -0.12 0.16 0.79 -0.75 4.58 4.65 1d4dA1 CYS 18 HB2 -0.42 -0.03 0.05 -0.04 2.97 2.53 1d4dA1 CYS 18 HB3 -0.31 -0.13 -0.10 -0.04 2.97 2.39 1d4dA1 HIS 19 H -0.21 0.31 0.11 -0.55 8.41 8.08 1d4dA1 HIS 19 HA 0.11 -0.08 0.49 -0.75 4.63 4.39 1d4dA1 HIS 19 HB2 0.04 0.23 -0.08 -0.04 3.26 3.42 1d4dA1 HIS 19 HB3 0.02 -0.01 -0.08 -0.04 3.20 3.09 1d4dA1 HIS 19 HD2 0.07 0.07 0.06 -0.04 6.97 7.12 1d4dA1 HIS 19 HE1 0.01 -0.05 -0.14 -0.04 7.75 7.53 1d4dA1 VAL 20 H 0.08 0.10 0.15 -0.55 8.24 8.02 1d4dA1 VAL 20 HA -0.21 0.16 0.41 -0.75 4.13 3.74 1d4dA1 VAL 20 HB -0.27 -0.11 0.18 -0.04 2.12 1.87 1d4dA1 VAL 20 HG13 -0.11 -0.00 -0.11 -0.04 0.97 0.71 1d4dA1 VAL 20 HG23 -1.03 -0.00 0.03 -0.04 0.95 -0.09 1d4dA1 SER 21 H 0.04 0.14 -0.10 -0.55 8.46 7.99 1d4dA1 SER 21 HA 0.01 0.23 0.85 -0.75 4.49 4.81 1d4dA1 SER 21 HB2 -0.01 0.05 0.09 -0.04 3.95 4.03 1d4dA1 SER 21 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 1d4dA1 ASP 22 H 0.01 0.18 0.14 -0.55 8.40 8.18 1d4dA1 ASP 22 HA 0.04 0.06 0.43 -0.75 4.63 4.41 1d4dA1 ASP 22 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1d4dA1 ASP 22 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1d4dA1 LYS 23 H 0.00 0.03 -0.16 -0.55 8.42 7.73 1d4dA1 GLY 24 H -0.01 0.10 -0.42 -0.55 8.43 7.56 1d4dA1 GLY 24 HA2 -0.01 0.07 0.18 -0.51 4.01 3.74 1d4dA1 GLY 24 HA3 -0.10 0.17 0.84 -0.51 4.01 4.40 1d4dA1 GLY 25 H -0.52 0.10 0.08 -0.55 8.43 7.54 1d4dA1 GLY 25 HA2 -0.24 -0.00 0.40 -0.51 4.01 3.65 1d4dA1 GLY 25 HA3 -0.17 0.15 0.31 -0.51 4.01 3.79 1d4dA1 VAL 26 H -0.06 0.17 0.12 -0.55 8.24 7.92 1d4dA1 VAL 26 HA 0.10 0.03 0.62 -0.75 4.13 4.12 1d4dA1 VAL 26 HB 0.07 -0.06 0.07 -0.04 2.12 2.16 1d4dA1 VAL 26 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1d4dA1 VAL 26 HG23 0.14 -0.00 -0.47 -0.04 0.95 0.57 1d4dA1 THR 27 H 0.06 -0.03 0.19 -0.55 8.28 7.95 1d4dA1 THR 27 HA -0.01 0.21 0.55 -0.75 4.39 4.40 1d4dA1 THR 27 HB 0.03 -0.23 0.21 -0.04 4.32 4.29 1d4dA1 THR 27 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1d4dA1 ASN 28 H 0.06 -0.06 0.16 -0.55 8.53 8.15 1d4dA1 ASN 28 HA 0.04 0.34 0.77 -0.75 4.76 5.15 1d4dA1 ASN 28 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1d4dA1 ASN 28 HB3 0.02 0.14 -0.11 -0.04 2.79 2.79 1d4dA1 ASN 28 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 1d4dA1 ASN 28 HD22 0.04 0.17 0.02 -0.04 7.74 7.93 1d4dA1 ASP 29 H 0.09 0.26 0.14 -0.55 8.40 8.34 1d4dA1 ASP 29 HA 0.28 0.11 0.50 -0.75 4.63 4.77 1d4dA1 ASP 29 HB2 0.11 0.06 0.10 -0.04 2.71 2.94 1d4dA1 ASP 29 HB3 0.08 0.21 0.15 -0.04 2.70 3.10 1d4dA1 ASN 30 H 0.11 0.05 -0.10 -0.55 8.53 8.04 1d4dA1 ASN 30 HA 0.12 0.13 0.42 -0.75 4.76 4.67 1d4dA1 ASN 30 HB2 0.09 -0.08 0.06 -0.04 2.88 2.91 1d4dA1 ASN 30 HB3 0.09 0.03 -0.01 -0.04 2.79 2.86 1d4dA1 ASN 30 HD21 0.10 0.63 0.26 -0.04 7.03 7.98 1d4dA1 ASN 30 HD22 0.08 -0.05 0.07 -0.04 7.74 7.81 1d4dA1 LEU 31 H 0.11 0.13 -0.60 -0.55 8.37 7.47 1d4dA1 LEU 31 HA 0.08 -0.01 0.27 -0.75 4.35 3.94 1d4dA1 LEU 31 HB2 0.08 0.12 -0.88 -0.04 1.64 0.93 1d4dA1 LEU 31 HB3 0.03 -0.07 0.13 -0.04 1.64 1.68 1d4dA1 LEU 31 HG -0.06 -0.07 0.03 -0.04 1.64 1.50 1d4dA1 LEU 31 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1d4dA1 LEU 31 HD23 -0.13 0.03 -0.08 -0.04 0.89 0.66 1d4dA1 THR 32 H 0.08 0.04 -0.20 -0.55 8.28 7.65 1d4dA1 THR 32 HA 0.05 0.12 0.24 -0.75 4.39 4.05 1d4dA1 THR 32 HB 0.07 0.01 0.05 -0.04 4.32 4.40 1d4dA1 THR 32 HG23 0.05 0.04 -0.01 -0.04 1.22 1.25 1d4dA1 HIS 33 H 0.16 0.00 -0.10 -0.55 8.41 7.93 1d4dA1 HIS 33 HA 0.01 0.13 0.39 -0.75 4.63 4.41 1d4dA1 HIS 33 HB2 0.02 -0.05 0.12 -0.04 3.26 3.32 1d4dA1 HIS 33 HB3 0.03 -0.12 0.11 -0.04 3.20 3.18 1d4dA1 HIS 33 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 1d4dA1 HIS 33 HE1 0.01 0.26 -0.35 -0.04 7.75 7.63 1d4dA1 GLU 34 H 0.09 -0.01 -0.08 -0.55 8.60 8.06 1d4dA1 GLU 34 HA -0.12 0.29 0.46 -0.75 4.29 4.16 1d4dA1 GLU 34 HB2 -0.01 0.08 0.16 -0.04 2.09 2.27 1d4dA1 GLU 34 HB3 -0.10 0.01 0.00 -0.04 1.99 1.87 1d4dA1 GLU 34 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.17 1d4dA1 GLU 34 HG3 -0.07 0.19 -0.26 -0.04 2.34 2.16 1d4dA1 ASN 35 H -0.02 0.46 -0.11 -0.55 8.53 8.31 1d4dA1 ASN 35 HA -0.04 -0.01 0.29 -0.75 4.76 4.25 1d4dA1 ASN 35 HB2 0.00 0.13 0.09 -0.04 2.88 3.07 1d4dA1 ASN 35 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1d4dA1 ASN 35 HD21 0.01 -0.09 0.01 -0.04 7.03 6.93 1d4dA1 ASN 35 HD22 0.02 0.38 0.04 -0.04 7.74 8.13 1d4dA1 GLY 36 H -0.06 0.34 -0.38 -0.55 8.43 7.78 1d4dA1 GLY 36 HA2 -0.05 -0.06 0.42 -0.51 4.01 3.82 1d4dA1 GLY 36 HA3 -0.09 0.09 0.38 -0.51 4.01 3.89 1d4dA1 GLN 37 H -0.20 0.43 -0.09 -0.55 8.47 8.06 1d4dA1 GLN 37 HA -0.12 -0.01 0.43 -0.75 4.36 3.91 1d4dA1 GLN 37 HB2 -0.17 0.01 0.31 -0.04 2.15 2.27 1d4dA1 GLN 37 HB3 -0.11 0.04 0.15 -0.04 2.02 2.05 1d4dA1 GLN 37 HG2 -0.52 -0.02 0.03 -0.04 2.40 1.85 1d4dA1 GLN 37 HG3 -0.16 0.22 0.13 -0.04 2.39 2.54 1d4dA1 GLN 37 HE21 -0.10 -0.06 -0.05 -0.04 6.97 6.73 1d4dA1 GLN 37 HE22 -0.30 -0.04 -0.09 -0.04 7.69 7.21 1d4dA1 CYS 38 H -0.07 0.39 -0.06 -0.55 8.50 8.21 1d4dA1 CYS 38 HA 0.02 0.03 0.21 -0.75 4.58 4.09 1d4dA1 CYS 38 HB2 -0.02 0.05 0.16 -0.04 2.97 3.12 1d4dA1 CYS 38 HB3 -0.00 -0.01 -0.02 -0.04 2.97 2.90 1d4dA1 VAL 39 H -0.02 0.49 -0.10 -0.55 8.24 8.05 1d4dA1 VAL 39 HA 0.00 0.37 0.35 -0.75 4.13 4.10 1d4dA1 VAL 39 HB -0.03 0.19 0.11 -0.04 2.12 2.35 1d4dA1 VAL 39 HG13 -0.02 -0.05 -0.27 -0.04 0.97 0.59 1d4dA1 VAL 39 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 1d4dA1 SER 40 H -0.04 0.45 -0.15 -0.55 8.46 8.17 1d4dA1 SER 40 HA -0.04 -0.02 0.50 -0.75 4.49 4.18 1d4dA1 SER 40 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.94 1d4dA1 SER 40 HB3 -0.06 0.18 0.19 -0.04 3.93 4.20 1d4dA1 CYS 41 H -0.08 0.38 -0.22 -0.55 8.50 8.03 1d4dA1 CYS 41 HA -0.11 0.20 1.09 -0.75 4.58 5.01 1d4dA1 CYS 41 HB2 -0.33 0.06 0.01 -0.04 2.97 2.67 1d4dA1 CYS 41 HB3 -0.27 -0.06 0.09 -0.04 2.97 2.69 1d4dA1 HIS 42 H -0.02 0.29 0.11 -0.55 8.41 8.24 1d4dA1 HIS 42 HA -0.03 0.26 1.21 -0.75 4.63 5.31 1d4dA1 HIS 42 HB2 -0.07 0.10 0.04 -0.04 3.26 3.29 1d4dA1 HIS 42 HB3 -0.07 -0.08 0.11 -0.04 3.20 3.11 1d4dA1 HIS 42 HD2 -0.03 0.03 0.03 -0.04 6.97 6.95 1d4dA1 HIS 42 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.72 1d4dA1 GLY 43 H -0.00 0.64 0.14 -0.55 8.43 8.67 1d4dA1 GLY 43 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.88 1d4dA1 GLY 43 HA3 -0.01 0.13 0.78 -0.51 4.01 4.40 1d4dA1 ASP 44 H -0.02 0.04 0.17 -0.55 8.40 8.04 1d4dA1 ASP 44 HA -0.03 0.22 0.81 -0.75 4.63 4.88 1d4dA1 ASP 44 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.79 1d4dA1 ASP 44 HB3 -0.01 0.10 0.09 -0.04 2.70 2.83 1d4dA1 LEU 45 H -0.02 0.15 0.16 -0.55 8.37 8.11 1d4dA1 LEU 45 HA -0.07 0.13 0.39 -0.75 4.35 4.05 1d4dA1 LEU 45 HB2 -0.01 -0.08 0.18 -0.04 1.64 1.68 1d4dA1 LEU 45 HB3 -0.00 0.17 0.03 -0.04 1.64 1.80 1d4dA1 LEU 45 HG -0.00 -0.06 0.05 -0.04 1.64 1.58 1d4dA1 LEU 45 HD13 -0.01 0.01 0.03 -0.04 0.93 0.93 1d4dA1 LEU 45 HD23 0.07 0.07 0.07 -0.04 0.89 1.06 1d4dA1 LYS 46 H -0.02 0.05 -0.04 -0.55 8.42 7.86 1d4dA1 LYS 46 HA -0.01 0.12 0.41 -0.75 4.32 4.09 1d4dA1 GLU 47 H -0.02 -0.05 -0.26 -0.55 8.60 7.72 1d4dA1 GLU 47 HA -0.02 0.05 0.31 -0.75 4.29 3.88 1d4dA1 GLU 47 HB2 -0.03 0.03 0.20 -0.04 2.09 2.24 1d4dA1 GLU 47 HB3 -0.02 0.12 0.07 -0.04 1.99 2.11 1d4dA1 GLU 47 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 1d4dA1 GLU 47 HG3 -0.02 -0.13 0.07 -0.04 2.34 2.23 1d4dA1 LEU 48 H -0.09 0.61 -0.03 -0.55 8.37 8.32 1d4dA1 LEU 48 HA -0.08 0.03 0.30 -0.75 4.35 3.85 1d4dA1 LEU 48 HB2 -0.36 -0.00 0.04 -0.04 1.64 1.27 1d4dA1 LEU 48 HB3 -0.45 -0.05 0.03 -0.04 1.64 1.13 1d4dA1 LEU 48 HG -0.14 0.05 -0.04 -0.04 1.64 1.47 1d4dA1 LEU 48 HD13 -0.34 -0.03 -0.23 -0.04 0.93 0.29 1d4dA1 LEU 48 HD23 -0.16 0.03 -0.00 -0.04 0.89 0.72 1d4dA1 ALA 49 H -0.02 0.75 -0.24 -0.55 8.40 8.35 1d4dA1 ALA 49 HA 0.04 -0.11 0.25 -0.75 4.34 3.77 1d4dA1 ALA 49 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1d4dA1 ALA 50 H -0.01 0.69 0.03 -0.55 8.40 8.57 1d4dA1 ALA 50 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1d4dA1 ALA 50 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1d4dA1 ALA 51 H -0.01 0.38 -0.19 -0.55 8.40 8.04 1d4dA1 ALA 51 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1d4dA1 ALA 51 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1d4dA1 ALA 52 H 0.01 0.37 -0.38 -0.55 8.40 7.85 1d4dA1 ALA 52 HA 0.01 0.07 0.57 -0.75 4.34 4.24 1d4dA1 ALA 52 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1d4dA1 PRO 53 HA -0.01 0.07 0.16 -0.51 4.44 4.16 1d4dA1 PRO 53 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 1d4dA1 PRO 53 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1d4dA1 PRO 53 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1d4dA1 PRO 53 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1d4dA1 PRO 53 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 1d4dA1 PRO 53 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 1d4dA1 VAL 57 HA -0.17 -0.08 0.24 -0.75 4.13 3.37 1d4dA1 VAL 57 HB -0.27 0.01 0.13 -0.04 2.12 1.96 1d4dA1 VAL 57 HG13 -0.83 -0.03 -0.17 -0.04 0.97 -0.10 1d4dA1 VAL 57 HG23 -0.22 0.00 0.04 -0.04 0.95 0.74 1d4dA1 SER 58 H -0.10 0.21 0.18 -0.55 8.46 8.21 1d4dA1 SER 58 HA -0.06 0.28 1.05 -0.75 4.49 5.00 1d4dA1 SER 58 HB2 -0.04 0.10 0.01 -0.04 3.95 3.98 1d4dA1 SER 58 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 1d4dA1 PRO 59 HA -0.40 0.07 0.30 -0.51 4.44 3.90 1d4dA1 PRO 59 HB2 -0.69 -0.01 -0.04 -0.04 2.28 1.50 1d4dA1 PRO 59 HB3 -1.44 -0.04 0.05 -0.04 2.02 0.55 1d4dA1 PRO 59 HG2 -0.89 0.06 -0.02 -0.04 2.03 1.14 1d4dA1 PRO 59 HG3 -0.81 0.02 0.02 -0.04 2.03 1.23 1d4dA1 PRO 59 HD2 -0.28 0.15 0.22 -0.04 3.68 3.72 1d4dA1 PRO 59 HD3 -0.41 0.23 0.17 -0.04 3.65 3.60 1d4dA1 HIS 60 H -0.21 0.15 -0.42 -0.55 8.41 7.39 1d4dA1 HIS 60 HA -0.08 0.14 0.69 -0.75 4.63 4.62 1d4dA1 HIS 60 HB2 -0.06 0.10 -0.18 -0.04 3.26 3.08 1d4dA1 HIS 60 HB3 -0.04 -0.03 0.09 -0.04 3.20 3.17 1d4dA1 HIS 60 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.80 1d4dA1 HIS 60 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.67 1d4dA1 LYS 61 H -0.07 0.45 -0.37 -0.55 8.42 7.88 1d4dA1 LYS 61 HA -0.02 0.06 0.57 -0.75 4.32 4.18 1d4dA1 LYS 61 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1d4dA1 LYS 61 HB3 -0.00 -0.01 -0.22 -0.04 1.79 1.52 1d4dA1 LYS 61 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1d4dA1 LYS 61 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1d4dA1 LYS 61 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1d4dA1 LYS 61 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1d4dA1 LYS 61 HE2 -0.02 0.25 -0.02 -0.04 2.99 3.17 1d4dA1 LYS 61 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.81 1d4dA1 SER 62 H -0.05 0.27 0.09 -0.55 8.46 8.23 1d4dA1 SER 62 HA -0.04 0.21 0.66 -0.75 4.49 4.55 1d4dA1 SER 62 HB2 -0.25 -0.04 0.09 -0.04 3.95 3.71 1d4dA1 SER 62 HB3 -0.11 0.11 -0.26 -0.04 3.93 3.63 1d4dA1 HIS 63 H -0.14 0.16 0.11 -0.55 8.41 7.99 1d4dA1 HIS 63 HA 0.01 0.09 0.27 -0.75 4.63 4.25 1d4dA1 HIS 63 HB2 0.03 -0.03 0.10 -0.04 3.26 3.32 1d4dA1 HIS 63 HB3 0.04 0.00 0.11 -0.04 3.20 3.30 1d4dA1 HIS 63 HD2 0.09 0.04 0.05 -0.04 6.97 7.11 1d4dA1 HIS 63 HE1 0.14 -0.00 -0.06 -0.04 7.75 7.78 1d4dA1 LEU 64 H -0.23 -0.04 -0.42 -0.55 8.37 7.12 1d4dA1 LEU 64 HA 0.02 -0.03 0.34 -0.75 4.35 3.92 1d4dA1 LEU 64 HB2 -0.11 0.02 -0.08 -0.04 1.64 1.43 1d4dA1 LEU 64 HB3 -0.11 0.06 -0.06 -0.04 1.64 1.48 1d4dA1 LEU 64 HG -0.21 -0.07 -0.06 -0.04 1.64 1.27 1d4dA1 LEU 64 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 1d4dA1 LEU 64 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1d4dA1 ILE 65 H -0.09 0.04 0.10 -0.55 8.25 7.75 1d4dA1 ILE 65 HA -0.12 0.29 0.87 -0.75 4.18 4.46 1d4dA1 ILE 65 HB -0.11 -0.07 0.05 -0.04 1.89 1.72 1d4dA1 ILE 65 HG12 -0.06 -0.10 -0.13 -0.04 1.49 1.16 1d4dA1 ILE 65 HG13 -0.18 0.04 -0.21 -0.04 1.21 0.81 1d4dA1 ILE 65 HG23 -0.00 0.03 0.03 -0.04 0.93 0.95 1d4dA1 ILE 65 HD13 -0.23 -0.01 -0.46 -0.04 0.88 0.14 1d4dA1 GLY 66 H -0.33 0.10 0.08 -0.55 8.43 7.73 1d4dA1 GLY 66 HA2 -1.16 0.04 0.24 -0.51 4.01 2.62 1d4dA1 GLY 66 HA3 -1.70 0.02 0.40 -0.51 4.01 2.22 1d4dA1 GLU 67 H -0.82 0.07 0.11 -0.55 8.60 7.42 1d4dA1 GLU 67 HA -0.09 0.10 0.55 -0.75 4.29 4.10 1d4dA1 GLU 67 HB2 0.08 -0.03 0.13 -0.04 2.09 2.22 1d4dA1 GLU 67 HB3 0.03 -0.00 -0.06 -0.04 1.99 1.92 1d4dA1 GLU 67 HG2 0.47 0.00 0.04 -0.04 2.34 2.81 1d4dA1 GLU 67 HG3 0.17 0.02 0.00 -0.04 2.34 2.49 1d4dA1 ILE 68 H -0.08 0.18 0.04 -0.55 8.25 7.84 1d4dA1 ILE 68 HA -0.12 0.21 1.05 -0.75 4.18 4.57 1d4dA1 ILE 68 HB -0.15 0.03 -0.10 -0.04 1.89 1.64 1d4dA1 ILE 68 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.29 1d4dA1 ILE 68 HG13 -0.07 0.09 -0.20 -0.04 1.21 0.99 1d4dA1 ILE 68 HG23 -0.09 0.03 -0.07 -0.04 0.93 0.77 1d4dA1 ILE 68 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.64 1d4dA1 ALA 69 H -0.03 0.26 -0.03 -0.55 8.40 8.05 1d4dA1 ALA 69 HA 0.01 0.04 0.42 -0.75 4.34 4.06 1d4dA1 ALA 69 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1d4dA1 CYS 70 H 0.02 0.15 0.21 -0.55 8.50 8.32 1d4dA1 CYS 70 HA 0.09 0.15 0.38 -0.75 4.58 4.46 1d4dA1 CYS 70 HB2 0.01 -0.03 0.06 -0.04 2.97 2.97 1d4dA1 CYS 70 HB3 0.04 0.07 0.04 -0.04 2.97 3.08 1d4dA1 THR 71 H 0.03 0.04 -0.16 -0.55 8.28 7.63 1d4dA1 THR 71 HA 0.05 0.42 0.38 -0.75 4.39 4.49 1d4dA1 THR 71 HB -0.02 0.02 0.01 -0.04 4.32 4.29 1d4dA1 THR 71 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 1d4dA1 SER 72 H 0.04 0.31 -0.61 -0.55 8.46 7.66 1d4dA1 SER 72 HA 0.09 0.08 0.48 -0.75 4.49 4.39 1d4dA1 SER 72 HB2 -0.02 -0.08 -0.00 -0.04 3.95 3.81 1d4dA1 SER 72 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.86 1d4dA1 CYS 73 H 0.05 0.16 -0.34 -0.55 8.50 7.82 1d4dA1 CYS 73 HA 0.09 0.33 0.82 -0.75 4.58 5.07 1d4dA1 CYS 73 HB2 -0.17 0.08 0.01 -0.04 2.97 2.84 1d4dA1 CYS 73 HB3 -0.14 -0.06 -0.23 -0.04 2.97 2.49 1d4dA1 HIS 74 H 0.08 0.57 0.18 -0.55 8.41 8.70 1d4dA1 HIS 74 HA 0.04 0.10 0.61 -0.75 4.63 4.64 1d4dA1 HIS 74 HB2 -0.01 0.06 0.06 -0.04 3.26 3.33 1d4dA1 HIS 74 HB3 -0.01 -0.00 -0.01 -0.04 3.20 3.14 1d4dA1 HIS 74 HD2 0.03 -0.00 0.04 -0.04 6.97 7.00 1d4dA1 HIS 74 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1d4dA1 LYS 75 H 0.07 0.30 0.08 -0.55 8.42 8.32 1d4dA1 LYS 75 HA -0.01 0.04 0.51 -0.75 4.32 4.11 1d4dA1 LYS 75 HB2 0.02 0.34 -0.20 -0.04 1.87 1.99 1d4dA1 LYS 75 HB3 0.01 -0.19 -0.15 -0.04 1.79 1.42 1d4dA1 LYS 75 HG2 0.05 0.06 -0.08 -0.04 1.46 1.45 1d4dA1 LYS 75 HG3 0.04 0.07 -0.05 -0.04 1.46 1.48 1d4dA1 LYS 75 HD2 0.04 -0.01 -0.17 -0.04 1.69 1.51 1d4dA1 LYS 75 HD3 0.08 0.04 -0.31 -0.04 1.68 1.45 1d4dA1 LYS 75 HE2 0.12 -0.03 -0.06 -0.04 2.99 2.99 1d4dA1 LYS 75 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 1d4dA1 GLY 76 H -0.13 0.10 0.11 -0.55 8.43 7.96 1d4dA1 GLY 76 HA2 -0.27 0.06 0.26 -0.51 4.01 3.55 1d4dA1 GLY 76 HA3 -0.42 -0.01 0.34 -0.51 4.01 3.41 1d4dA1 HIS 77 H -0.21 0.07 0.04 -0.55 8.41 7.77 1d4dA1 HIS 77 HA -0.02 0.15 0.50 -0.75 4.63 4.51 1d4dA1 HIS 77 HB2 0.01 -0.00 0.08 -0.04 3.26 3.31 1d4dA1 HIS 77 HB3 0.01 0.04 0.17 -0.04 3.20 3.38 1d4dA1 HIS 77 HD2 0.02 -0.00 0.03 -0.04 6.97 6.98 1d4dA1 HIS 77 HE1 0.05 0.07 -0.06 -0.04 7.75 7.77 1d4dA1 GLU 78 H -0.02 0.27 -0.70 -0.55 8.60 7.61 1d4dA1 GLU 78 HA 0.04 0.09 0.52 -0.75 4.29 4.18 1d4dA1 GLU 78 HB2 0.04 0.00 0.15 -0.04 2.09 2.24 1d4dA1 GLU 78 HB3 0.06 -0.13 -0.50 -0.04 1.99 1.38 1d4dA1 GLU 78 HG2 0.03 0.24 -0.18 -0.04 2.34 2.38 1d4dA1 GLU 78 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1d4dA1 LYS 79 H 0.04 0.04 0.12 -0.55 8.42 8.06 1d4dA1 LYS 79 HA 0.09 0.13 0.49 -0.75 4.32 4.28 1d4dA1 LYS 79 HB2 0.04 -0.13 0.01 -0.04 1.87 1.75 1d4dA1 LYS 79 HB3 0.07 0.33 -0.03 -0.04 1.79 2.12 1d4dA1 LYS 79 HG2 0.07 0.03 0.10 -0.04 1.46 1.62 1d4dA1 LYS 79 HG3 0.04 -0.13 0.13 -0.04 1.46 1.46 1d4dA1 LYS 79 HD2 0.04 -0.11 0.08 -0.04 1.69 1.66 1d4dA1 LYS 79 HD3 0.05 -0.05 0.18 -0.04 1.68 1.81 1d4dA1 LYS 79 HE2 0.05 -0.11 0.04 -0.04 2.99 2.93 1d4dA1 LYS 79 HE3 0.05 -0.04 0.07 -0.04 2.99 3.03 1d4dA1 SER 80 H 0.12 0.73 0.24 -0.55 8.46 9.00 1d4dA1 SER 80 HA 0.06 0.13 0.87 -0.75 4.49 4.80 1d4dA1 SER 80 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 1d4dA1 SER 80 HB3 0.13 -0.04 0.12 -0.04 3.93 4.10 1d4dA1 VAL 81 H 0.07 0.39 0.18 -0.55 8.24 8.33 1d4dA1 VAL 81 HA 0.10 0.17 0.85 -0.75 4.13 4.50 1d4dA1 VAL 81 HB 0.26 -0.03 -0.14 -0.04 2.12 2.17 1d4dA1 VAL 81 HG13 0.31 0.06 -0.14 -0.04 0.97 1.16 1d4dA1 VAL 81 HG23 0.08 0.01 -0.46 -0.04 0.95 0.54 1d4dA1 ALA 82 H 0.11 0.15 0.07 -0.55 8.40 8.18 1d4dA1 ALA 82 HA 0.00 0.07 0.42 -0.75 4.34 4.07 1d4dA1 ALA 82 HB3 0.10 0.00 0.07 -0.04 1.41 1.54 1d4dA1 TYR 83 H 0.19 0.17 0.20 -0.55 8.29 8.30 1d4dA1 TYR 83 HA 0.23 0.16 0.39 -0.75 4.56 4.58 1d4dA1 TYR 83 HB2 0.11 0.14 0.06 -0.04 3.06 3.33 1d4dA1 TYR 83 HB3 0.03 -0.02 0.02 -0.04 2.98 2.96 1d4dA1 TYR 83 HD2 0.16 0.10 -0.06 -0.04 7.15 7.32 1d4dA1 TYR 83 HE2 0.20 -0.01 0.02 -0.04 6.85 7.01 1d4dA1 CYS 84 H 0.15 0.07 -0.24 -0.55 8.50 7.93 1d4dA1 CYS 84 HA 0.17 0.06 0.32 -0.75 4.58 4.37 1d4dA1 CYS 84 HB2 0.49 -0.01 -0.16 -0.04 2.97 3.25 1d4dA1 CYS 84 HB3 0.55 0.06 -0.04 -0.04 2.97 3.50 1d4dA1 ASP 85 H 0.03 0.32 -0.49 -0.55 8.40 7.72 1d4dA1 ASP 85 HA -0.12 0.32 0.68 -0.75 4.63 4.75 1d4dA1 ASP 85 HB2 0.09 0.11 0.05 -0.04 2.71 2.91 1d4dA1 ASP 85 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 1d4dA1 ALA 86 H -0.91 0.52 -0.20 -0.55 8.40 7.26 1d4dA1 ALA 86 HA -2.12 0.01 0.40 -0.75 4.34 1.87 1d4dA1 ALA 86 HB3 -1.24 -0.04 0.10 -0.04 1.41 0.19 1d4dA1 CYS 87 H -0.39 0.04 -0.19 -0.55 8.50 7.41 1d4dA1 CYS 87 HA -0.27 0.24 1.03 -0.75 4.58 4.82 1d4dA1 CYS 87 HB2 -0.46 -0.06 -0.00 -0.04 2.97 2.41 1d4dA1 CYS 87 HB3 -0.37 0.15 0.05 -0.04 2.97 2.76 1d4dA1 HIS 88 H -0.21 0.54 0.29 -0.55 8.41 8.48 1d4dA1 HIS 88 HA -0.33 0.40 0.92 -0.75 4.63 4.86 1d4dA1 HIS 88 HB2 -1.09 -0.13 0.00 -0.04 3.26 2.00 1d4dA1 HIS 88 HB3 -1.19 -0.01 0.12 -0.04 3.20 2.07 1d4dA1 HIS 88 HD2 -0.01 -0.02 0.07 -0.04 6.97 6.97 1d4dA1 HIS 88 HE1 0.12 -0.05 -0.06 -0.04 7.75 7.72 1d4dA1 SER 89 H -0.33 0.27 -0.01 -0.55 8.46 7.84 1d4dA1 SER 89 HA -0.12 0.05 0.65 -0.75 4.49 4.32 1d4dA1 SER 89 HB2 -0.07 -0.01 0.18 -0.04 3.95 4.01 1d4dA1 SER 89 HB3 -0.06 0.03 0.14 -0.04 3.93 3.99 1d4dA1 PHE 90 H -0.15 0.11 -0.12 -0.55 8.34 7.62 1d4dA1 PHE 90 HA -0.27 0.23 0.45 -0.75 4.62 4.27 1d4dA1 PHE 90 HB2 -0.73 -0.13 -0.06 -0.04 3.15 2.18 1d4dA1 PHE 90 HB3 -1.53 0.07 -0.08 -0.04 3.06 1.48 1d4dA1 PHE 90 HD2 -0.03 0.00 -0.08 -0.04 7.28 7.13 1d4dA1 PHE 90 HE2 -0.21 0.02 -0.04 -0.04 7.38 7.11 1d4dA1 PHE 90 HZ -0.56 -0.01 -0.04 -0.04 7.32 6.66 1d4dA1 GLY 91 H -0.05 -0.02 -0.25 -0.55 8.43 7.55 1d4dA1 GLY 91 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1d4dA1 GLY 91 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1d4dA1 PHE 92 H 0.09 -0.12 -0.09 -0.55 8.34 7.66 1d4dA1 PHE 92 HA -0.01 0.22 0.49 -0.75 4.62 4.57 1d4dA1 PHE 92 HB2 0.02 -0.12 0.00 -0.04 3.15 3.01 1d4dA1 PHE 92 HB3 -0.03 0.01 -0.06 -0.04 3.06 2.94 1d4dA1 PHE 92 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 1d4dA1 PHE 92 HE2 0.03 0.10 -0.10 -0.04 7.38 7.38 1d4dA1 PHE 92 HZ -0.51 0.03 -0.26 -0.04 7.32 6.54 1d4dA1 ASP 93 H 0.13 0.20 0.02 -0.55 8.40 8.21 1d4dA1 ASP 93 HA 0.05 0.19 0.86 -0.75 4.63 4.98 1d4dA1 ASP 93 HB2 0.02 0.08 -0.02 -0.04 2.71 2.75 1d4dA1 ASP 93 HB3 0.03 0.00 0.16 -0.04 2.70 2.85 1d4dA1 MET 94 H 0.07 0.20 -0.17 -0.55 8.47 8.02 1d4dA1 MET 94 HA -0.01 0.13 0.42 -0.75 4.52 4.31 1d4dA1 MET 94 HB2 0.01 -0.10 -0.06 -0.04 2.15 1.95 1d4dA1 MET 94 HB3 0.05 -0.03 0.08 -0.04 2.03 2.09 1d4dA1 MET 94 HG2 0.02 -0.02 -0.49 -0.04 2.63 2.10 1d4dA1 MET 94 HG3 0.05 0.09 -0.78 -0.04 2.56 1.88 1d4dA1 MET 94 HE3 -0.36 -0.03 -0.35 -0.04 2.10 1.32 1d4dA1 PRO 95 HA -0.32 0.01 0.32 -0.51 4.44 3.94 1d4dA1 PRO 95 HB2 -0.40 0.02 -0.04 -0.04 2.28 1.82 1d4dA1 PRO 95 HB3 -0.34 0.05 0.10 -0.04 2.02 1.78 1d4dA1 PRO 95 HG2 0.16 -0.00 0.07 -0.04 2.03 2.22 1d4dA1 PRO 95 HG3 -0.02 0.07 0.08 -0.04 2.03 2.13 1d4dA1 PRO 95 HD2 0.04 0.01 0.19 -0.04 3.68 3.88 1d4dA1 PRO 95 HD3 -0.03 0.30 0.28 -0.04 3.65 4.17 1d4dA1 PHE 96 H -0.47 0.11 0.22 -0.55 8.34 7.64 1d4dA1 PHE 96 HA 0.00 0.04 0.41 -0.75 4.62 4.31 1d4dA1 PHE 96 HB2 0.03 0.15 0.36 -0.04 3.15 3.65 1d4dA1 PHE 96 HB3 0.02 0.00 0.30 -0.04 3.06 3.35 1d4dA1 PHE 96 HD2 0.02 0.13 -0.06 -0.04 7.28 7.33 1d4dA1 PHE 96 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.26 1d4dA1 PHE 96 HZ -0.73 0.02 -0.05 -0.04 7.32 6.52 1d4dA1 GLY 97 H 0.01 0.16 0.01 -0.55 8.43 8.06 1d4dA1 GLY 97 HA2 0.07 0.12 0.34 -0.51 4.01 4.03 1d4dA1 GLY 97 HA3 0.04 -0.04 0.36 -0.51 4.01 3.86 1d4dA1 GLY 98 H 0.07 0.29 0.32 -0.55 8.43 8.56 1d4dA1 GLY 98 HA2 0.05 0.02 0.43 -0.51 4.01 4.00 1d4dA1 GLY 98 HA3 0.05 0.05 0.31 -0.51 4.01 3.91 1d4dA1 LYS 99 H 0.04 0.12 0.12 -0.55 8.42 8.15 1d4dA1 LYS 99 HA 0.10 0.11 0.79 -0.75 4.32 4.57 1d4dA1 TRP 100 H 0.26 0.13 0.14 -0.55 7.97 7.95 1d4dA1 TRP 100 HA 0.00 0.06 0.48 -0.75 4.62 4.41 1d4dA1 TRP 100 HB2 -0.01 -0.01 -0.03 -0.04 3.23 3.14 1d4dA1 TRP 100 HB3 -0.02 0.08 0.07 -0.04 3.23 3.32 1d4dA1 TRP 100 HD1 -0.03 0.00 -0.30 -0.04 7.22 6.86 1d4dA1 TRP 100 HE1 -0.05 -0.04 -0.09 -0.04 10.20 9.99 1d4dA1 TRP 100 HE3 -0.05 0.07 -0.13 -0.04 7.59 7.43 1d4dA1 TRP 100 HZ2 -0.10 -0.06 -0.03 -0.04 7.44 7.21 1d4dA1 TRP 100 HZ3 -0.13 0.02 -0.00 -0.04 7.13 6.97 1d4dA1 TRP 100 HH2 -0.24 -0.09 0.01 -0.04 7.19 6.84 1d4dA1 GLU 101 H -0.77 0.24 0.10 -0.55 8.60 7.62 1d4dA1 GLU 101 HA -0.10 0.12 0.48 -0.75 4.29 4.03 1d4dA1 GLU 101 HB2 -0.09 -0.03 -0.07 -0.04 2.09 1.86 1d4dA1 GLU 101 HB3 -0.05 0.10 -0.06 -0.04 1.99 1.95 1d4dA1 GLU 101 HG2 -0.06 -0.01 -0.10 -0.04 2.34 2.12 1d4dA1 GLU 101 HG3 -0.16 0.10 -0.08 -0.04 2.34 2.16 1d4dA1 ARG 102 H -0.06 0.27 0.10 -0.55 8.46 8.22 1d4dA1 ARG 102 HA -0.21 0.20 0.90 -0.75 4.34 4.48 1d4dA1 ARG 102 HB2 0.11 0.01 0.05 -0.04 1.90 2.03 1d4dA1 ARG 102 HB3 0.04 -0.02 -0.07 -0.04 1.80 1.71 1d4dA1 ARG 102 HG2 -0.52 0.15 -0.07 -0.04 1.67 1.19 1d4dA1 ARG 102 HG3 0.09 -0.02 -0.08 -0.04 1.67 1.63 1d4dA1 ARG 102 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1d4dA1 ARG 102 HD3 -0.10 0.04 0.00 -0.04 3.22 3.11 1d4dA1 LYS 103 H -0.05 0.23 0.03 -0.55 8.42 8.08 1d4dA1 LYS 103 HA 0.04 0.18 0.96 -0.75 4.32 4.75 1d4dA1 PHE 104 H 0.19 0.15 0.04 -0.55 8.34 8.17 1d4dA1 PHE 104 HA 0.00 0.02 0.42 -0.75 4.62 4.30 1d4dA1 PHE 104 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 1d4dA1 PHE 104 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 1d4dA1 PHE 104 HD2 0.01 0.01 -0.13 -0.04 7.28 7.12 1d4dA1 PHE 104 HE2 0.01 -0.09 -0.17 -0.04 7.38 7.09 1d4dA1 PHE 104 HZ 0.00 -0.07 -0.17 -0.04 7.32 7.04 1d4dA1 VAL 105 H -0.54 0.15 0.18 -0.55 8.24 7.48 1d4dA1 VAL 105 HA -0.25 0.24 1.03 -0.75 4.13 4.41 1d4dA1 VAL 105 HB -0.19 -0.03 0.09 -0.04 2.12 1.95 1d4dA1 VAL 105 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 1d4dA1 VAL 105 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.74 1d4dA1 PRO 106 HA -0.14 -0.02 0.40 -0.51 4.44 4.17 1d4dA1 PRO 106 HB2 -0.02 -0.16 0.01 -0.04 2.28 2.06 1d4dA1 PRO 106 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 1d4dA1 PRO 106 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.03 1d4dA1 PRO 106 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1d4dA1 PRO 106 HD2 -0.11 0.13 0.26 -0.04 3.68 3.92 1d4dA1 PRO 106 HD3 -0.05 0.21 0.15 -0.04 3.65 3.92 1d4dA1 VAL 107 H -0.02 0.11 0.18 -0.55 8.24 7.96 1d4dA1 VAL 107 HA -0.04 0.13 0.40 -0.75 4.13 3.87 1d4dA1 VAL 107 HB 0.03 0.00 0.01 -0.04 2.12 2.11 1d4dA1 VAL 107 HG13 0.02 0.06 0.07 -0.04 0.97 1.07 1d4dA1 VAL 107 HG23 0.08 -0.02 0.06 -0.04 0.95 1.04 1d4dA1 ASP 108 H -0.01 -0.13 -0.36 -0.55 8.40 7.35 1d4dA1 ASP 108 HA -0.01 0.28 0.80 -0.75 4.63 4.95 1d4dA1 ALA 109 H -0.02 0.11 -0.25 -0.55 8.40 7.69 1d4dA1 ALA 109 HA -0.01 0.01 0.52 -0.75 4.34 4.10 1d4dA1 ALA 109 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1d4dA1 ASP 110 H -0.01 0.08 0.14 -0.55 8.40 8.07 1d4dA1 ASP 110 HA 0.00 -0.06 0.33 -0.75 4.63 4.15 1d4dA1 ASP 110 HB2 0.03 -0.03 -0.37 -0.04 2.71 2.30 1d4dA1 ASP 110 HB3 0.07 0.29 0.18 -0.04 2.70 3.20 1d4dA1 LYS 111 H -0.02 0.03 -0.02 -0.55 8.42 7.85 1d4dA1 LYS 111 HA -0.06 0.21 0.32 -0.75 4.32 4.03 1d4dA1 ALA 112 H -0.03 0.05 -0.03 -0.55 8.40 7.84 1d4dA1 ALA 112 HA -0.04 0.11 0.34 -0.75 4.34 4.00 1d4dA1 ALA 112 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1d4dA1 ALA 113 H -0.03 0.02 -0.25 -0.55 8.40 7.59 1d4dA1 ALA 113 HA -0.05 0.01 0.30 -0.75 4.34 3.85 1d4dA1 ALA 113 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 1d4dA1 GLN 114 H -0.22 0.53 -0.21 -0.55 8.47 8.03 1d4dA1 GLN 114 HA -0.67 -0.03 0.33 -0.75 4.36 3.22 1d4dA1 GLN 114 HB2 -0.17 0.05 0.11 -0.04 2.15 2.10 1d4dA1 GLN 114 HB3 -0.22 -0.05 -0.05 -0.04 2.02 1.66 1d4dA1 GLN 114 HG2 -0.53 -0.10 -0.06 -0.04 2.40 1.66 1d4dA1 GLN 114 HG3 -0.33 0.15 0.05 -0.04 2.39 2.22 1d4dA1 GLN 114 HE21 0.01 0.06 -0.23 -0.04 6.97 6.77 1d4dA1 GLN 114 HE22 0.07 -0.06 -0.12 -0.04 7.69 7.54 1d4dA1 ASP 115 H -0.11 0.68 -0.11 -0.55 8.40 8.31 1d4dA1 ASP 115 HA -0.07 0.01 0.52 -0.75 4.63 4.33 1d4dA1 ASP 115 HB2 -0.05 0.02 0.20 -0.04 2.71 2.84 1d4dA1 ASP 115 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 1d4dA1 LYS 116 H -0.07 0.84 0.09 -0.55 8.42 8.73 1d4dA1 LYS 116 HA -0.03 -0.03 0.34 -0.75 4.32 3.84 1d4dA1 LYS 116 HB2 -0.04 0.06 0.15 -0.04 1.87 2.00 1d4dA1 LYS 116 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 1d4dA1 LYS 116 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1d4dA1 LYS 116 HG3 -0.03 0.06 -0.10 -0.04 1.46 1.35 1d4dA1 LYS 116 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1d4dA1 LYS 116 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1d4dA1 LYS 116 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1d4dA1 LYS 116 HE3 -0.02 -0.09 -0.25 -0.04 2.99 2.59 1d4dA1 ALA 117 H -0.11 0.79 -0.12 -0.55 8.40 8.41 1d4dA1 ALA 117 HA -0.01 -0.03 0.13 -0.75 4.34 3.68 1d4dA1 ALA 117 HB3 -0.08 -0.03 0.00 -0.04 1.41 1.26 1d4dA1 ILE 118 H -0.07 0.43 -0.18 -0.55 8.25 7.88 1d4dA1 ILE 118 HA -0.02 0.00 0.54 -0.75 4.18 3.95 1d4dA1 ILE 118 HB -0.04 0.03 0.14 -0.04 1.89 1.97 1d4dA1 ILE 118 HG12 -0.06 -0.11 -0.05 -0.04 1.49 1.23 1d4dA1 ILE 118 HG13 -0.10 0.57 0.08 -0.04 1.21 1.73 1d4dA1 ILE 118 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1d4dA1 ILE 118 HD13 -0.05 -0.05 -0.09 -0.04 0.88 0.65 1d4dA1 ALA 119 H -0.02 0.43 0.05 -0.55 8.40 8.32 1d4dA1 ALA 119 HA -0.00 0.11 0.53 -0.75 4.34 4.23 1d4dA1 ALA 119 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1d4dA1 ALA 120 H 0.00 0.24 -0.28 -0.55 8.40 7.81 1d4dA1 ALA 120 HA 0.01 -0.02 0.22 -0.75 4.34 3.79 1d4dA1 ALA 120 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1d4dA1 GLY 121 H 0.02 0.73 0.13 -0.55 8.43 8.76 1d4dA1 GLY 121 HA2 0.02 -0.02 0.31 -0.51 4.01 3.80 1d4dA1 GLY 121 HA3 0.02 0.10 0.77 -0.51 4.01 4.40 1d4dA1 VAL 122 H 0.03 0.27 -0.01 -0.55 8.24 7.97 1d4dA1 VAL 122 HA 0.05 0.07 0.40 -0.75 4.13 3.90 1d4dA1 VAL 122 HB 0.03 -0.03 0.05 -0.04 2.12 2.12 1d4dA1 VAL 122 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 1d4dA1 VAL 122 HG23 0.03 0.04 0.09 -0.04 0.95 1.07 1d4dA1 LYS 123 H 0.07 0.17 0.15 -0.55 8.42 8.26 1d4dA1 LYS 123 HA 0.02 0.08 0.63 -0.75 4.32 4.29 1d4dA1 LYS 123 HB2 0.11 0.09 0.25 -0.04 1.87 2.28 1d4dA1 LYS 123 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 1d4dA1 LYS 123 HG2 0.06 -0.14 -0.05 -0.04 1.46 1.29 1d4dA1 LYS 123 HG3 0.15 -0.20 0.14 -0.04 1.46 1.51 1d4dA1 LYS 123 HD2 0.07 0.05 0.07 -0.04 1.69 1.84 1d4dA1 LYS 123 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1d4dA1 LYS 123 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 1d4dA1 LYS 123 HE3 0.07 0.02 -0.12 -0.04 2.99 2.91 1d4dA1 GLU 124 H 0.10 0.36 0.31 -0.55 8.60 8.82 1d4dA1 GLU 124 HA 0.03 0.31 1.05 -0.75 4.29 4.92 1d4dA1 GLU 124 HB2 0.04 0.02 0.13 -0.04 2.09 2.23 1d4dA1 GLU 124 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 1d4dA1 GLU 124 HG2 0.14 0.01 0.05 -0.04 2.34 2.50 1d4dA1 GLU 124 HG3 0.10 -0.02 -0.14 -0.04 2.34 2.24 1d4dA1 THR 125 H 0.03 0.31 0.20 -0.55 8.28 8.28 1d4dA1 THR 125 HA 0.05 0.23 0.82 -0.75 4.39 4.73 1d4dA1 THR 125 HB 0.04 -0.01 0.15 -0.04 4.32 4.45 1d4dA1 THR 125 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 1d4dA1 THR 126 H 0.04 0.82 0.31 -0.55 8.28 8.90 1d4dA1 THR 126 HA 0.03 0.14 0.61 -0.75 4.39 4.42 1d4dA1 THR 126 HB 0.04 0.04 -0.14 -0.04 4.32 4.21 1d4dA1 THR 126 HG23 0.04 0.00 -0.39 -0.04 1.22 0.83 1d4dA1 ASP 127 H 0.03 0.06 0.09 -0.55 8.40 8.03 1d4dA1 ASP 127 HA 0.05 0.12 0.67 -0.75 4.63 4.72 1d4dA1 ASP 127 HB2 0.03 0.15 0.42 -0.04 2.71 3.26 1d4dA1 ASP 127 HB3 0.04 0.15 0.15 -0.04 2.70 3.00 1d4dA1 VAL 128 H 0.03 0.49 0.19 -0.55 8.24 8.41 1d4dA1 VAL 128 HA 0.04 0.26 0.99 -0.75 4.13 4.67 1d4dA1 VAL 128 HB 0.02 0.14 0.18 -0.04 2.12 2.41 1d4dA1 VAL 128 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 1d4dA1 VAL 128 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 1d4dA1 VAL 129 H 0.03 0.52 0.24 -0.55 8.24 8.48 1d4dA1 VAL 129 HA 0.03 0.16 0.82 -0.75 4.13 4.38 1d4dA1 VAL 129 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1d4dA1 VAL 129 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1d4dA1 VAL 129 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 1d4dA1 ILE 130 H 0.03 0.67 0.36 -0.55 8.25 8.76 1d4dA1 ILE 130 HA 0.04 0.25 0.98 -0.75 4.18 4.70 1d4dA1 ILE 130 HB 0.04 -0.07 0.05 -0.04 1.89 1.87 1d4dA1 ILE 130 HG12 0.03 0.05 -0.36 -0.04 1.49 1.17 1d4dA1 ILE 130 HG13 0.03 0.04 -0.32 -0.04 1.21 0.91 1d4dA1 ILE 130 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1d4dA1 ILE 130 HD13 0.03 -0.00 -0.29 -0.04 0.88 0.58 1d4dA1 ILE 131 H 0.05 0.59 0.24 -0.55 8.25 8.58 1d4dA1 ILE 131 HA 0.04 0.13 0.85 -0.75 4.18 4.45 1d4dA1 ILE 131 HB 0.04 -0.23 0.32 -0.04 1.89 1.99 1d4dA1 ILE 131 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 1d4dA1 ILE 131 HG13 0.03 0.18 -0.08 -0.04 1.21 1.29 1d4dA1 ILE 131 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 1d4dA1 ILE 131 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1d4dA1 GLY 132 H 0.07 0.76 0.23 -0.55 8.43 8.94 1d4dA1 GLY 132 HA2 0.09 -0.08 0.46 -0.51 4.01 3.97 1d4dA1 GLY 132 HA3 0.08 0.12 0.55 -0.51 4.01 4.25 1d4dA1 SER 133 H 0.10 0.05 0.09 -0.55 8.46 8.15 1d4dA1 SER 133 HA 0.12 0.40 1.02 -0.75 4.49 5.28 1d4dA1 SER 133 HB2 0.27 0.10 0.12 -0.04 3.95 4.40 1d4dA1 SER 133 HB3 0.18 0.13 -0.16 -0.04 3.93 4.04 1d4dA1 GLY 134 H 0.08 0.15 -0.19 -0.55 8.43 7.92 1d4dA1 GLY 134 HA2 0.05 0.16 0.39 -0.51 4.01 4.10 1d4dA1 GLY 134 HA3 0.05 -0.10 0.23 -0.51 4.01 3.68 1d4dA1 GLY 135 H 0.07 0.07 0.10 -0.55 8.43 8.12 1d4dA1 GLY 135 HA2 0.10 0.17 0.25 -0.51 4.01 4.02 1d4dA1 GLY 135 HA3 0.09 0.05 0.26 -0.51 4.01 3.91 1d4dA1 ALA 136 H 0.10 -0.02 -0.22 -0.55 8.40 7.70 1d4dA1 ALA 136 HA 0.13 0.31 0.35 -0.75 4.34 4.37 1d4dA1 ALA 136 HB3 0.10 -0.02 -0.12 -0.04 1.41 1.33 1d4dA1 GLY 137 H 0.09 -0.05 -0.25 -0.55 8.43 7.68 1d4dA1 GLY 137 HA2 0.08 0.09 0.36 -0.51 4.01 4.02 1d4dA1 GLY 137 HA3 0.08 0.30 0.15 -0.51 4.01 4.03 1d4dA1 LEU 138 H 0.10 0.42 -0.29 -0.55 8.37 8.05 1d4dA1 LEU 138 HA 0.04 0.13 0.35 -0.75 4.35 4.12 1d4dA1 LEU 138 HB2 0.09 -0.04 -0.13 -0.04 1.64 1.51 1d4dA1 LEU 138 HB3 0.04 0.16 -0.21 -0.04 1.64 1.59 1d4dA1 LEU 138 HG 0.14 0.02 -0.19 -0.04 1.64 1.56 1d4dA1 LEU 138 HD13 0.23 -0.02 -0.14 -0.04 0.93 0.96 1d4dA1 LEU 138 HD23 0.11 0.01 -0.10 -0.04 0.89 0.86 1d4dA1 ALA 139 H 0.13 0.39 -0.22 -0.55 8.40 8.15 1d4dA1 ALA 139 HA 0.24 0.06 0.30 -0.75 4.34 4.19 1d4dA1 ALA 139 HB3 0.36 0.00 0.10 -0.04 1.41 1.84 1d4dA1 ALA 140 H 0.13 0.38 -0.50 -0.55 8.40 7.87 1d4dA1 ALA 140 HA 0.09 0.12 0.20 -0.75 4.34 4.01 1d4dA1 ALA 140 HB3 0.06 0.01 -0.06 -0.04 1.41 1.38 1d4dA1 ALA 141 H 0.07 0.35 -0.41 -0.55 8.40 7.86 1d4dA1 ALA 141 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1d4dA1 ALA 141 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1d4dA1 VAL 142 H 0.05 0.58 -0.12 -0.55 8.24 8.20 1d4dA1 VAL 142 HA -0.01 0.06 0.16 -0.75 4.13 3.58 1d4dA1 VAL 142 HB 0.11 -0.00 0.07 -0.04 2.12 2.26 1d4dA1 VAL 142 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 1d4dA1 VAL 142 HG23 -0.20 0.03 -0.12 -0.04 0.95 0.62 1d4dA1 SER 143 H 0.30 0.47 -0.16 -0.55 8.46 8.53 1d4dA1 SER 143 HA 0.19 0.05 0.29 -0.75 4.49 4.27 1d4dA1 SER 143 HB2 0.18 -0.10 0.11 -0.04 3.95 4.10 1d4dA1 SER 143 HB3 0.09 0.01 0.11 -0.04 3.93 4.10 1d4dA1 ALA 144 H 0.05 0.81 -0.15 -0.55 8.40 8.56 1d4dA1 ALA 144 HA 0.00 0.10 0.25 -0.75 4.34 3.94 1d4dA1 ALA 144 HB3 0.01 -0.06 0.00 -0.04 1.41 1.32 1d4dA1 ARG 145 H 0.02 0.42 -0.12 -0.55 8.46 8.23 1d4dA1 ARG 145 HA 0.01 0.18 0.29 -0.75 4.34 4.07 1d4dA1 ARG 145 HB2 0.01 0.56 0.15 -0.04 1.90 2.58 1d4dA1 ARG 145 HB3 -0.00 -0.07 -0.07 -0.04 1.80 1.61 1d4dA1 ARG 145 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.51 1d4dA1 ARG 145 HG3 -0.03 -0.10 -0.08 -0.04 1.67 1.43 1d4dA1 ARG 145 HD2 -0.03 -0.56 0.07 -0.04 3.22 2.66 1d4dA1 ARG 145 HD3 -0.01 0.08 0.03 -0.04 3.22 3.28 1d4dA1 ASP 146 H 0.05 0.72 -0.21 -0.55 8.40 8.41 1d4dA1 ASP 146 HA 0.03 -0.07 0.26 -0.75 4.63 4.09 1d4dA1 ASP 146 HB2 0.11 0.27 -0.06 -0.04 2.71 2.99 1d4dA1 ASP 146 HB3 0.10 -0.05 0.18 -0.04 2.70 2.89 1d4dA1 ALA 147 H 0.02 0.52 0.15 -0.55 8.40 8.54 1d4dA1 ALA 147 HA 0.01 -0.12 0.44 -0.75 4.34 3.92 1d4dA1 ALA 147 HB3 0.02 0.03 0.29 -0.04 1.41 1.71 1d4dA1 GLY 148 H 0.01 0.18 0.20 -0.55 8.43 8.27 1d4dA1 GLY 148 HA2 0.01 -0.08 0.20 -0.51 4.01 3.63 1d4dA1 GLY 148 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 1d4dA1 ALA 149 H 0.01 0.24 0.11 -0.55 8.40 8.21 1d4dA1 ALA 149 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1d4dA1 ALA 149 HB3 0.02 -0.04 0.14 -0.04 1.41 1.49 1d4dA1 LYS 150 H 0.02 0.05 0.23 -0.55 8.42 8.17 1d4dA1 LYS 150 HA 0.01 0.17 0.65 -0.75 4.32 4.39 1d4dA1 VAL 151 H 0.00 0.29 0.18 -0.55 8.24 8.17 1d4dA1 VAL 151 HA 0.02 0.40 0.87 -0.75 4.13 4.66 1d4dA1 VAL 151 HB -0.01 -0.09 0.00 -0.04 2.12 1.98 1d4dA1 VAL 151 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 1d4dA1 VAL 151 HG23 0.01 0.06 -0.27 -0.04 0.95 0.70 1d4dA1 ILE 152 H 0.02 0.46 0.13 -0.55 8.25 8.31 1d4dA1 ILE 152 HA 0.02 0.25 0.89 -0.75 4.18 4.59 1d4dA1 ILE 152 HB 0.05 -0.05 0.02 -0.04 1.89 1.86 1d4dA1 ILE 152 HG12 0.03 0.12 -0.06 -0.04 1.49 1.54 1d4dA1 ILE 152 HG13 0.03 -0.11 -0.33 -0.04 1.21 0.76 1d4dA1 ILE 152 HG23 0.07 0.01 -0.14 -0.04 0.93 0.84 1d4dA1 ILE 152 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 1d4dA1 LEU 153 H 0.02 0.58 0.10 -0.55 8.37 8.52 1d4dA1 LEU 153 HA 0.04 0.34 1.01 -0.75 4.35 4.98 1d4dA1 LEU 153 HB2 0.01 0.00 -0.15 -0.04 1.64 1.47 1d4dA1 LEU 153 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 1d4dA1 LEU 153 HG 0.05 0.07 -0.16 -0.04 1.64 1.57 1d4dA1 LEU 153 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.68 1d4dA1 LEU 153 HD23 0.09 -0.02 -0.57 -0.04 0.89 0.35 1d4dA1 LEU 154 H 0.05 0.49 0.30 -0.55 8.37 8.65 1d4dA1 LEU 154 HA 0.07 0.32 1.10 -0.75 4.35 5.08 1d4dA1 LEU 154 HB2 0.03 -0.11 0.12 -0.04 1.64 1.63 1d4dA1 LEU 154 HB3 0.03 0.25 -0.09 -0.04 1.64 1.78 1d4dA1 LEU 154 HG 0.06 0.06 -0.33 -0.04 1.64 1.39 1d4dA1 LEU 154 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1d4dA1 LEU 154 HD23 -0.01 -0.01 -0.26 -0.04 0.89 0.58 1d4dA1 GLU 155 H 0.08 0.79 0.38 -0.55 8.60 9.30 1d4dA1 GLU 155 HA 0.09 -0.05 0.93 -0.75 4.29 4.50 1d4dA1 GLU 155 HB2 0.12 -0.14 -0.10 -0.04 2.09 1.93 1d4dA1 GLU 155 HB3 0.12 0.14 -0.07 -0.04 1.99 2.14 1d4dA1 GLU 155 HG2 0.09 0.07 -0.22 -0.04 2.34 2.25 1d4dA1 GLU 155 HG3 0.09 0.14 -0.33 -0.04 2.34 2.21 1d4dA1 LYS 156 H 0.09 0.04 0.13 -0.55 8.42 8.12 1d4dA1 LYS 156 HA 0.04 -0.04 0.52 -0.75 4.32 4.08 1d4dA1 LYS 156 HB2 0.03 0.09 -0.07 -0.04 1.87 1.89 1d4dA1 LYS 156 HB3 0.04 -0.01 -0.12 -0.04 1.79 1.65 1d4dA1 LYS 156 HG2 0.09 -0.10 0.12 -0.04 1.46 1.54 1d4dA1 LYS 156 HG3 0.11 0.00 -0.05 -0.04 1.46 1.48 1d4dA1 LYS 156 HD2 0.06 0.08 -0.04 -0.04 1.69 1.75 1d4dA1 LYS 156 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1d4dA1 LYS 156 HE2 0.10 -0.07 0.10 -0.04 2.99 3.09 1d4dA1 LYS 156 HE3 0.12 -0.09 0.10 -0.04 2.99 3.07 1d4dA1 GLU 157 H 0.13 -0.09 0.02 -0.55 8.60 8.11 1d4dA1 GLU 157 HA 0.17 0.18 0.53 -0.75 4.29 4.41 1d4dA1 GLU 157 HB2 0.12 0.11 0.07 -0.04 2.09 2.35 1d4dA1 GLU 157 HB3 0.19 0.05 0.14 -0.04 1.99 2.32 1d4dA1 GLU 157 HG2 0.22 -0.14 0.09 -0.04 2.34 2.47 1d4dA1 GLU 157 HG3 0.37 -0.07 0.04 -0.04 2.34 2.64 1d4dA1 PRO 158 HA 0.07 0.07 0.55 -0.51 4.44 4.62 1d4dA1 PRO 158 HB2 0.04 -0.02 0.06 -0.04 2.28 2.32 1d4dA1 PRO 158 HB3 0.13 0.08 0.10 -0.04 2.02 2.28 1d4dA1 PRO 158 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1d4dA1 PRO 158 HG3 0.26 0.15 0.11 -0.04 2.03 2.51 1d4dA1 PRO 158 HD2 0.19 0.04 0.23 -0.04 3.68 4.10 1d4dA1 PRO 158 HD3 0.24 0.16 0.24 -0.04 3.65 4.25 1d4dA1 ILE 159 H -0.08 0.09 -0.13 -0.55 8.25 7.57 1d4dA1 ILE 159 HA -0.13 0.30 0.89 -0.75 4.18 4.49 1d4dA1 ILE 159 HB -0.25 0.16 0.06 -0.04 1.89 1.82 1d4dA1 ILE 159 HG12 -0.77 -0.07 -0.01 -0.04 1.49 0.60 1d4dA1 ILE 159 HG13 -0.20 -0.06 -0.23 -0.04 1.21 0.68 1d4dA1 ILE 159 HG23 -0.31 -0.02 -0.13 -0.04 0.93 0.44 1d4dA1 ILE 159 HD13 -0.29 0.01 -0.07 -0.04 0.88 0.49 1d4dA1 PRO 160 HA -0.01 0.01 0.54 -0.51 4.44 4.47 1d4dA1 PRO 160 HB2 -0.13 0.02 0.05 -0.04 2.28 2.17 1d4dA1 PRO 160 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 1d4dA1 PRO 160 HG2 -0.65 0.21 -0.08 -0.04 2.03 1.46 1d4dA1 PRO 160 HG3 -1.37 -0.06 0.07 -0.04 2.03 0.63 1d4dA1 PRO 160 HD2 -0.32 0.24 0.15 -0.04 3.68 3.71 1d4dA1 PRO 160 HD3 -0.27 0.21 0.18 -0.04 3.65 3.73 1d4dA1 GLY 161 H 0.04 0.22 0.03 -0.55 8.43 8.18 1d4dA1 GLY 161 HA2 0.03 0.17 0.32 -0.51 4.01 4.02 1d4dA1 GLY 161 HA3 -0.04 0.13 0.20 -0.51 4.01 3.79 1d4dA1 GLY 162 H -0.11 0.18 -0.30 -0.55 8.43 7.65 1d4dA1 GLY 162 HA2 -0.77 0.12 0.25 -0.51 4.01 3.10 1d4dA1 GLY 162 HA3 -0.18 -0.15 0.35 -0.51 4.01 3.52 1d4dA1 ASN 163 H -0.07 0.04 0.23 -0.55 8.53 8.18 1d4dA1 ASN 163 HA -0.00 0.24 0.63 -0.75 4.76 4.87 1d4dA1 ASN 163 HB2 0.06 -0.10 0.15 -0.04 2.88 2.94 1d4dA1 ASN 163 HB3 0.04 0.07 0.05 -0.04 2.79 2.91 1d4dA1 ASN 163 HD21 0.10 0.16 0.05 -0.04 7.03 7.30 1d4dA1 ASN 163 HD22 0.08 -0.12 0.09 -0.04 7.74 7.75 1d4dA1 THR 164 H 0.00 -0.06 0.11 -0.55 8.28 7.79 1d4dA1 THR 164 HA 0.05 -0.02 0.43 -0.75 4.39 4.10 1d4dA1 THR 164 HB 0.03 0.35 0.21 -0.04 4.32 4.87 1d4dA1 THR 164 HG23 0.06 0.06 -0.03 -0.04 1.22 1.27 1d4dA1 LYS 165 H -0.00 0.53 -0.31 -0.55 8.42 8.09 1d4dA1 LYS 165 HA 0.03 -0.04 -0.15 -0.75 4.32 3.41 1d4dA1 LYS 165 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 1d4dA1 LYS 165 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1d4dA1 LYS 165 HG2 -0.04 0.27 -0.28 -0.04 1.46 1.37 1d4dA1 LYS 165 HG3 0.05 0.03 -0.58 -0.04 1.46 0.91 1d4dA1 LYS 165 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.55 1d4dA1 LYS 165 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.62 1d4dA1 LYS 165 HE2 0.06 -0.02 -0.11 -0.04 2.99 2.89 1d4dA1 LYS 165 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 1d4dA1 LEU 166 H 0.02 0.54 -0.44 -0.55 8.37 7.95 1d4dA1 LEU 166 HA -0.00 0.21 0.84 -0.75 4.35 4.65 1d4dA1 LEU 166 HB2 0.04 -0.05 0.01 -0.04 1.64 1.60 1d4dA1 LEU 166 HB3 0.02 0.06 0.13 -0.04 1.64 1.80 1d4dA1 LEU 166 HG 0.04 -0.09 0.13 -0.04 1.64 1.68 1d4dA1 LEU 166 HD13 0.08 0.01 -0.02 -0.04 0.93 0.97 1d4dA1 LEU 166 HD23 0.09 -0.00 -0.18 -0.04 0.89 0.75 1d4dA1 ALA 167 H 0.04 0.51 0.03 -0.55 8.40 8.43 1d4dA1 ALA 167 HA 0.06 -0.02 0.29 -0.75 4.34 3.92 1d4dA1 ALA 167 HB3 0.05 -0.06 0.09 -0.04 1.41 1.45 1d4dA1 ALA 168 H 0.05 -0.03 0.22 -0.55 8.40 8.09 1d4dA1 ALA 168 HA 0.01 0.22 1.03 -0.75 4.34 4.85 1d4dA1 ALA 168 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1d4dA1 GLY 169 H 0.05 -0.02 0.18 -0.55 8.43 8.09 1d4dA1 GLY 169 HA2 0.02 0.17 0.37 -0.51 4.01 4.06 1d4dA1 GLY 169 HA3 0.03 -0.07 0.36 -0.51 4.01 3.82 1d4dA1 GLY 170 H 0.04 -0.08 -0.22 -0.55 8.43 7.62 1d4dA1 GLY 170 HA2 0.06 0.42 0.30 -0.51 4.01 4.28 1d4dA1 GLY 170 HA3 0.05 0.23 0.71 -0.51 4.01 4.49 1d4dA1 MET 171 H 0.11 0.59 0.18 -0.55 8.47 8.80 1d4dA1 MET 171 HA 0.06 0.04 0.93 -0.75 4.52 4.80 1d4dA1 MET 171 HB2 0.07 -0.10 -0.11 -0.04 2.15 1.97 1d4dA1 MET 171 HB3 0.07 0.05 0.06 -0.04 2.03 2.17 1d4dA1 MET 171 HG2 -0.01 0.16 -0.44 -0.04 2.63 2.30 1d4dA1 MET 171 HG3 0.05 -0.14 -0.28 -0.04 2.56 2.14 1d4dA1 MET 171 HE3 0.02 0.01 -0.15 -0.04 2.10 1.93 1d4dA1 ASN 172 H 0.06 0.82 0.31 -0.55 8.53 9.17 1d4dA1 ASN 172 HA 0.13 0.23 0.25 -0.75 4.76 4.62 1d4dA1 ASN 172 HB2 0.05 -0.08 -0.05 -0.04 2.88 2.76 1d4dA1 ASN 172 HB3 0.06 0.02 -0.17 -0.04 2.79 2.66 1d4dA1 ASN 172 HD21 0.03 0.43 -0.10 -0.04 7.03 7.34 1d4dA1 ASN 172 HD22 0.04 -0.09 -0.25 -0.04 7.74 7.40 1d4dA1 ALA 173 H 0.15 0.52 0.34 -0.55 8.40 8.86 1d4dA1 ALA 173 HA -0.02 0.05 0.78 -0.75 4.34 4.40 1d4dA1 ALA 173 HB3 -0.34 0.01 -0.11 -0.04 1.41 0.93 1d4dA1 ALA 174 H -0.00 0.11 0.17 -0.55 8.40 8.13 1d4dA1 ALA 174 HA 0.06 0.22 1.08 -0.75 4.34 4.94 1d4dA1 ALA 174 HB3 0.02 0.02 -0.13 -0.04 1.41 1.29 1d4dA1 GLU 175 H 0.05 0.30 0.03 -0.55 8.60 8.43 1d4dA1 GLU 175 HA 0.03 0.21 0.27 -0.75 4.29 4.05 1d4dA1 GLU 175 HB2 0.01 -0.07 -0.23 -0.04 2.09 1.77 1d4dA1 GLU 175 HB3 0.02 -0.11 0.54 -0.04 1.99 2.39 1d4dA1 GLU 175 HG2 0.01 0.04 0.17 -0.04 2.34 2.52 1d4dA1 GLU 175 HG3 0.02 0.15 0.17 -0.04 2.34 2.64 1d4dA1 THR 176 H 0.02 0.17 0.21 -0.55 8.28 8.14 1d4dA1 THR 176 HA 0.03 0.07 0.14 -0.75 4.39 3.88 1d4dA1 THR 176 HB 0.02 0.04 0.10 -0.04 4.32 4.44 1d4dA1 THR 176 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1d4dA1 LYS 177 H 0.06 0.13 -0.44 -0.55 8.42 7.61 1d4dA1 LYS 177 HA 0.06 0.12 0.43 -0.75 4.32 4.17 1d4dA1 PRO 178 HA 0.05 0.04 0.28 -0.51 4.44 4.29 1d4dA1 PRO 178 HB2 0.04 0.07 -0.22 -0.04 2.28 2.13 1d4dA1 PRO 178 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 1d4dA1 PRO 178 HG2 0.24 -0.03 -0.01 -0.04 2.03 2.19 1d4dA1 PRO 178 HG3 0.13 0.23 0.13 -0.04 2.03 2.48 1d4dA1 PRO 178 HD2 0.11 0.03 0.21 -0.04 3.68 3.99 1d4dA1 PRO 178 HD3 0.08 0.16 0.17 -0.04 3.65 4.02 1d4dA1 GLN 179 H 0.10 0.02 -0.89 -0.55 8.47 7.15 1d4dA1 GLN 179 HA -0.01 -0.03 0.28 -0.75 4.36 3.85 1d4dA1 GLN 179 HB2 0.07 0.34 0.09 -0.04 2.15 2.61 1d4dA1 GLN 179 HB3 0.03 0.04 -0.04 -0.04 2.02 2.01 1d4dA1 GLN 179 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 1d4dA1 GLN 179 HG3 0.15 -0.12 -0.06 -0.04 2.39 2.32 1d4dA1 GLN 179 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.89 1d4dA1 GLN 179 HE22 0.00 0.09 0.03 -0.04 7.69 7.77 1d4dA1 ALA 180 H 0.03 0.35 -0.23 -0.55 8.40 8.01 1d4dA1 ALA 180 HA 0.01 0.00 0.33 -0.75 4.34 3.93 1d4dA1 ALA 180 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1d4dA1 LYS 181 H 0.02 0.11 -0.11 -0.55 8.42 7.88 1d4dA1 LYS 181 HA 0.01 -0.05 0.18 -0.75 4.32 3.70 1d4dA1 LEU 182 H -0.00 0.57 -0.13 -0.55 8.37 8.26 1d4dA1 LEU 182 HA -0.01 0.20 1.07 -0.75 4.35 4.86 1d4dA1 LEU 182 HB2 -0.02 0.01 0.03 -0.04 1.64 1.61 1d4dA1 LEU 182 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1d4dA1 LEU 182 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 1d4dA1 LEU 182 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 1d4dA1 LEU 182 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 1d4dA1 GLY 183 H -0.00 0.66 0.23 -0.55 8.43 8.78 1d4dA1 GLY 183 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 1d4dA1 GLY 183 HA3 -0.00 0.05 0.48 -0.51 4.01 4.03 1d4dA1 ILE 184 H -0.00 0.32 -0.06 -0.55 8.25 7.96 1d4dA1 ILE 184 HA -0.00 0.17 0.92 -0.75 4.18 4.51 1d4dA1 ILE 184 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 1d4dA1 ILE 184 HG12 -0.02 0.08 -0.14 -0.04 1.49 1.37 1d4dA1 ILE 184 HG13 -0.02 -0.03 -0.13 -0.04 1.21 0.99 1d4dA1 ILE 184 HG23 -0.01 0.03 0.00 -0.04 0.93 0.92 1d4dA1 ILE 184 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.63 1d4dA1 GLU 185 H 0.00 0.23 0.07 -0.55 8.60 8.36 1d4dA1 GLU 185 HA 0.01 0.06 0.67 -0.75 4.29 4.27 1d4dA1 ASP 186 H 0.01 0.30 0.19 -0.55 8.40 8.36 1d4dA1 ASP 186 HA 0.01 0.09 0.58 -0.75 4.63 4.56 1d4dA1 ASP 186 HB2 0.02 0.16 -0.42 -0.04 2.71 2.43 1d4dA1 ASP 186 HB3 0.03 -0.07 -0.08 -0.04 2.70 2.53 1d4dA1 LYS 187 H 0.01 0.24 0.14 -0.55 8.42 8.26 1d4dA1 LYS 187 HA 0.01 0.19 0.86 -0.75 4.32 4.63 1d4dA1 LYS 188 H 0.01 0.23 0.11 -0.55 8.42 8.22 1d4dA1 LYS 188 HA 0.01 0.09 0.25 -0.75 4.32 3.92 1d4dA1 LYS 188 HB2 0.00 0.01 0.18 -0.04 1.87 2.03 1d4dA1 LYS 188 HB3 0.00 0.04 0.00 -0.04 1.79 1.79 1d4dA1 LYS 188 HG2 -0.00 0.03 -0.11 -0.04 1.46 1.33 1d4dA1 LYS 188 HG3 0.00 0.02 -0.05 -0.04 1.46 1.40 1d4dA1 LYS 188 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1d4dA1 LYS 188 HD3 -0.00 0.00 0.07 -0.04 1.68 1.71 1d4dA1 LYS 188 HE2 -0.01 0.04 0.06 -0.04 2.99 3.04 1d4dA1 LYS 188 HE3 -0.00 -0.00 0.07 -0.04 2.99 3.01 1d4dA1 GLN 189 H 0.01 0.17 -0.03 -0.55 8.47 8.07 1d4dA1 GLN 189 HA 0.01 0.03 0.33 -0.75 4.36 3.98 1d4dA1 GLN 189 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 1d4dA1 GLN 189 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 1d4dA1 GLN 189 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 1d4dA1 GLN 189 HG3 0.00 0.08 0.04 -0.04 2.39 2.47 1d4dA1 GLN 189 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1d4dA1 GLN 189 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1d4dA1 ILE 190 H 0.01 0.17 -0.51 -0.55 8.25 7.37 1d4dA1 ILE 190 HA 0.01 0.05 0.42 -0.75 4.18 3.91 1d4dA1 ILE 190 HB 0.01 0.10 0.07 -0.04 1.89 2.03 1d4dA1 ILE 190 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1d4dA1 ILE 190 HG13 0.01 -0.15 -0.05 -0.04 1.21 0.98 1d4dA1 ILE 190 HG23 0.01 0.00 0.12 -0.04 0.93 1.02 1d4dA1 ILE 190 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1d4dA1 MET 191 H 0.01 0.95 -0.22 -0.55 8.47 8.66 1d4dA1 MET 191 HA 0.02 0.08 0.64 -0.75 4.52 4.51 1d4dA1 MET 191 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1d4dA1 MET 191 HB3 0.01 0.21 0.30 -0.04 2.03 2.51 1d4dA1 MET 191 HG2 0.02 -0.06 0.08 -0.04 2.63 2.63 1d4dA1 MET 191 HG3 0.03 -0.02 -0.10 -0.04 2.56 2.42 1d4dA1 MET 191 HE3 0.04 -0.02 -0.25 -0.04 2.10 1.82 1d4dA1 ILE 192 H 0.01 0.22 0.07 -0.55 8.25 8.01 1d4dA1 ILE 192 HA 0.01 0.05 0.21 -0.75 4.18 3.70 1d4dA1 ILE 192 HB 0.01 0.04 0.22 -0.04 1.89 2.11 1d4dA1 ILE 192 HG12 0.01 0.11 -0.12 -0.04 1.49 1.45 1d4dA1 ILE 192 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 1d4dA1 ILE 192 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1d4dA1 ILE 192 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1d4dA1 ASP 193 H 0.01 0.75 0.04 -0.55 8.40 8.65 1d4dA1 ASP 193 HA 0.00 -0.03 0.28 -0.75 4.63 4.13 1d4dA1 ASP 193 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1d4dA1 ASP 193 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1d4dA1 ASP 194 H 0.01 0.48 -0.27 -0.55 8.40 8.07 1d4dA1 ASP 194 HA 0.00 0.10 0.69 -0.75 4.63 4.68 1d4dA1 ASP 194 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1d4dA1 ASP 194 HB3 0.00 0.18 0.27 -0.04 2.70 3.11 1d4dA1 THR 195 H 0.01 0.53 -0.14 -0.55 8.28 8.13 1d4dA1 THR 195 HA 0.02 0.00 0.59 -0.75 4.39 4.25 1d4dA1 THR 195 HB 0.02 0.11 0.02 -0.04 4.32 4.43 1d4dA1 THR 195 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.13 1d4dA1 MET 196 H 0.01 0.58 -0.05 -0.55 8.47 8.46 1d4dA1 MET 196 HA -0.01 -0.02 0.40 -0.75 4.52 4.14 1d4dA1 MET 196 HB2 -0.00 0.08 0.08 -0.04 2.15 2.27 1d4dA1 MET 196 HB3 -0.00 -0.00 0.02 -0.04 2.03 2.00 1d4dA1 MET 196 HG2 0.00 0.09 -0.09 -0.04 2.63 2.59 1d4dA1 MET 196 HG3 0.00 -0.02 -0.11 -0.04 2.56 2.38 1d4dA1 MET 196 HE3 -0.01 0.07 -0.15 -0.04 2.10 1.98 1d4dA1 LYS 197 H -0.00 0.46 -0.15 -0.55 8.42 8.17 1d4dA1 LYS 197 HA -0.01 -0.02 0.23 -0.75 4.32 3.77 1d4dA1 GLY 198 H -0.00 0.76 -0.15 -0.55 8.43 8.49 1d4dA1 GLY 198 HA2 -0.02 -0.06 0.31 -0.51 4.01 3.74 1d4dA1 GLY 198 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 1d4dA1 GLY 199 H -0.01 0.47 -0.18 -0.55 8.43 8.16 1d4dA1 GLY 199 HA2 -0.06 -0.03 0.58 -0.51 4.01 4.00 1d4dA1 GLY 199 HA3 -0.03 0.01 0.32 -0.51 4.01 3.81 1d4dA1 ARG 200 H -0.04 0.61 -0.51 -0.55 8.46 7.97 1d4dA1 ARG 200 HA -0.03 0.14 0.36 -0.75 4.34 4.05 1d4dA1 ARG 200 HB2 -0.12 0.03 0.11 -0.04 1.90 1.87 1d4dA1 ARG 200 HB3 -0.05 -0.01 0.22 -0.04 1.80 1.92 1d4dA1 ARG 200 HG2 -0.04 0.03 0.03 -0.04 1.67 1.64 1d4dA1 ARG 200 HG3 -0.08 0.05 -0.18 -0.04 1.67 1.42 1d4dA1 ARG 200 HD2 -0.19 -0.05 -0.06 -0.04 3.22 2.89 1d4dA1 ARG 200 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 1d4dA1 ASN 201 H -0.02 0.70 -0.09 -0.55 8.53 8.57 1d4dA1 ASN 201 HA -0.01 -0.07 0.24 -0.75 4.76 4.16 1d4dA1 ASN 201 HB2 -0.01 0.07 -0.58 -0.04 2.88 2.32 1d4dA1 ASN 201 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1d4dA1 ASN 201 HD21 -0.01 -0.02 -0.12 -0.04 7.03 6.84 1d4dA1 ASN 201 HD22 -0.01 0.02 -0.18 -0.04 7.74 7.53 1d4dA1 ILE 202 H -0.05 0.26 -0.37 -0.55 8.25 7.55 1d4dA1 ILE 202 HA -0.01 0.24 0.78 -0.75 4.18 4.43 1d4dA1 ILE 202 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1d4dA1 ILE 202 HG12 -0.11 0.18 0.07 -0.04 1.49 1.58 1d4dA1 ILE 202 HG13 -0.06 -0.14 -0.10 -0.04 1.21 0.86 1d4dA1 ILE 202 HG23 0.01 0.04 -0.00 -0.04 0.93 0.94 1d4dA1 ILE 202 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1d4dA1 ASN 203 H -0.02 0.01 -0.27 -0.55 8.53 7.70 1d4dA1 ASN 203 HA -0.02 -0.03 0.29 -0.75 4.76 4.24 1d4dA1 ASN 203 HB2 -0.02 -0.06 -0.23 -0.04 2.88 2.53 1d4dA1 ASN 203 HB3 -0.04 0.21 -0.05 -0.04 2.79 2.88 1d4dA1 ASN 203 HD21 0.02 0.06 -0.12 -0.04 7.03 6.95 1d4dA1 ASN 203 HD22 -0.02 0.29 0.03 -0.04 7.74 8.00 1d4dA1 ASP 204 H -0.03 0.18 0.18 -0.55 8.40 8.18 1d4dA1 ASP 204 HA -0.01 0.18 0.48 -0.75 4.63 4.53 1d4dA1 ASP 204 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 1d4dA1 ASP 204 HB3 -0.03 -0.08 0.12 -0.04 2.70 2.68 1d4dA1 PRO 205 HA 0.00 0.08 0.31 -0.51 4.44 4.32 1d4dA1 PRO 205 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.23 1d4dA1 PRO 205 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1d4dA1 PRO 205 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1d4dA1 PRO 205 HG3 0.00 0.16 0.07 -0.04 2.03 2.22 1d4dA1 PRO 205 HD2 0.00 0.00 0.22 -0.04 3.68 3.87 1d4dA1 PRO 205 HD3 -0.00 0.35 0.30 -0.04 3.65 4.26 1d4dA1 GLU 206 H 0.01 0.17 -0.12 -0.55 8.60 8.12 1d4dA1 GLU 206 HA 0.02 0.11 0.41 -0.75 4.29 4.07 1d4dA1 GLU 206 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1d4dA1 GLU 206 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 1d4dA1 GLU 206 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1d4dA1 GLU 206 HG3 0.01 0.05 0.03 -0.04 2.34 2.40 1d4dA1 LEU 207 H 0.01 0.11 -0.33 -0.55 8.37 7.61 1d4dA1 LEU 207 HA 0.14 0.04 0.32 -0.75 4.35 4.10 1d4dA1 LEU 207 HB2 -0.04 0.15 -0.01 -0.04 1.64 1.70 1d4dA1 LEU 207 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.43 1d4dA1 LEU 207 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 1d4dA1 LEU 207 HD13 -0.11 0.03 0.02 -0.04 0.93 0.84 1d4dA1 LEU 207 HD23 -0.07 0.01 -0.25 -0.04 0.89 0.55 1d4dA1 VAL 208 H 0.01 0.55 -0.19 -0.55 8.24 8.06 1d4dA1 VAL 208 HA 0.02 0.01 0.18 -0.75 4.13 3.59 1d4dA1 VAL 208 HB 0.00 0.09 -0.01 -0.04 2.12 2.16 1d4dA1 VAL 208 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1d4dA1 VAL 208 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.81 1d4dA1 LYS 209 H 0.03 0.34 -0.67 -0.55 8.42 7.57 1d4dA1 LYS 209 HA 0.01 -0.04 0.40 -0.75 4.32 3.93 1d4dA1 VAL 210 H 0.03 0.51 0.05 -0.55 8.24 8.29 1d4dA1 VAL 210 HA -0.05 0.01 0.52 -0.75 4.13 3.85 1d4dA1 VAL 210 HB 0.05 0.08 0.21 -0.04 2.12 2.42 1d4dA1 VAL 210 HG13 -0.25 0.02 0.02 -0.04 0.97 0.73 1d4dA1 VAL 210 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1d4dA1 LEU 211 H 0.08 0.67 -0.16 -0.55 8.37 8.41 1d4dA1 LEU 211 HA -0.01 -0.04 0.02 -0.75 4.35 3.57 1d4dA1 LEU 211 HB2 0.19 -0.02 -0.00 -0.04 1.64 1.77 1d4dA1 LEU 211 HB3 0.06 0.15 -0.02 -0.04 1.64 1.79 1d4dA1 LEU 211 HG 0.08 -0.05 -0.07 -0.04 1.64 1.56 1d4dA1 LEU 211 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.85 1d4dA1 LEU 211 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1d4dA1 ALA 212 H -0.00 0.34 -1.01 -0.55 8.40 7.19 1d4dA1 ASN 213 H -0.02 0.86 0.34 -0.55 8.53 9.17 1d4dA1 ASN 213 HA -0.02 -0.02 0.38 -0.75 4.76 4.35 1d4dA1 ASN 213 HB2 -0.03 0.03 0.09 -0.04 2.88 2.92 1d4dA1 ASN 213 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.83 1d4dA1 ASN 213 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1d4dA1 ASN 213 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1d4dA1 ASN 214 H -0.07 0.58 -0.13 -0.55 8.53 8.36 1d4dA1 ASN 214 HA -0.08 0.21 1.00 -0.75 4.76 5.13 1d4dA1 ASN 214 HB2 -0.17 0.02 0.01 -0.04 2.88 2.70 1d4dA1 ASN 214 HB3 -0.16 -0.05 0.14 -0.04 2.79 2.68 1d4dA1 ASN 214 HD21 -0.15 0.02 -0.01 -0.04 7.03 6.85 1d4dA1 ASN 214 HD22 -0.22 0.01 -0.00 -0.04 7.74 7.49 1d4dA1 SER 215 H -0.04 0.41 -0.26 -0.55 8.46 8.03 1d4dA1 SER 215 HA -0.04 0.05 0.32 -0.75 4.49 4.06 1d4dA1 SER 216 H -0.03 0.25 -0.02 -0.55 8.46 8.12 1d4dA1 SER 216 HA -0.03 -0.02 0.19 -0.75 4.49 3.87 1d4dA1 ASP 217 H -0.04 0.16 -0.27 -0.55 8.40 7.71 1d4dA1 ASP 217 HA 0.01 0.04 0.42 -0.75 4.63 4.34 1d4dA1 ASP 217 HB2 -0.10 0.08 0.10 -0.04 2.71 2.75 1d4dA1 ASP 217 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 1d4dA1 SER 218 H -0.06 0.76 0.05 -0.55 8.46 8.66 1d4dA1 SER 218 HA 0.04 0.02 0.46 -0.75 4.49 4.25 1d4dA1 SER 218 HB2 0.07 -0.11 0.04 -0.04 3.95 3.91 1d4dA1 SER 218 HB3 -0.10 -0.02 0.04 -0.04 3.93 3.82 1d4dA1 ILE 219 H -0.01 0.55 -0.16 -0.55 8.25 8.08 1d4dA1 ILE 219 HA 0.04 -0.06 0.24 -0.75 4.18 3.65 1d4dA1 ILE 219 HB -0.13 0.02 -0.02 -0.04 1.89 1.73 1d4dA1 ILE 219 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.38 1d4dA1 ILE 219 HG13 -0.06 -0.07 -0.10 -0.04 1.21 0.94 1d4dA1 ILE 219 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 1d4dA1 ILE 219 HD13 -0.72 -0.01 -0.09 -0.04 0.88 0.02 1d4dA1 ASP 220 H 0.07 0.28 -0.42 -0.55 8.40 7.79 1d4dA1 ASP 220 HA 0.07 0.09 0.67 -0.75 4.63 4.70 1d4dA1 ASP 220 HB2 0.07 0.04 0.18 -0.04 2.71 2.95 1d4dA1 ASP 220 HB3 0.08 -0.02 -0.02 -0.04 2.70 2.70 1d4dA1 TRP 221 H 0.26 0.94 0.16 -0.55 7.97 8.78 1d4dA1 TRP 221 HA -0.01 0.03 0.34 -0.75 4.62 4.23 1d4dA1 TRP 221 HB2 -0.02 0.13 0.25 -0.04 3.23 3.55 1d4dA1 TRP 221 HB3 -0.01 -0.04 0.16 -0.04 3.23 3.30 1d4dA1 TRP 221 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.18 1d4dA1 TRP 221 HE1 -0.01 0.07 -0.04 -0.04 10.20 10.17 1d4dA1 TRP 221 HE3 -0.00 -0.05 -0.04 -0.04 7.59 7.46 1d4dA1 TRP 221 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 1d4dA1 TRP 221 HZ3 0.01 -0.11 0.01 -0.04 7.13 7.00 1d4dA1 TRP 221 HH2 -0.00 0.23 0.08 -0.04 7.19 7.45 1d4dA1 LEU 222 H 0.25 0.59 -0.08 -0.55 8.37 8.58 1d4dA1 LEU 222 HA -0.10 0.02 0.32 -0.75 4.35 3.84 1d4dA1 LEU 222 HB2 0.08 0.05 -0.04 -0.04 1.64 1.70 1d4dA1 LEU 222 HB3 0.04 -0.08 -0.03 -0.04 1.64 1.53 1d4dA1 LEU 222 HG 0.21 0.37 -0.05 -0.04 1.64 2.13 1d4dA1 LEU 222 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.85 1d4dA1 LEU 222 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 1d4dA1 THR 223 H 0.07 0.22 -0.55 -0.55 8.28 7.47 1d4dA1 THR 223 HA 0.03 -0.04 0.42 -0.75 4.39 4.04 1d4dA1 THR 223 HB 0.06 0.15 0.29 -0.04 4.32 4.79 1d4dA1 THR 223 HG23 0.04 -0.01 0.01 -0.04 1.22 1.21 1d4dA1 SER 224 H 0.04 0.48 0.00 -0.55 8.46 8.43 1d4dA1 SER 224 HA 0.00 -0.04 0.26 -0.75 4.49 3.96 1d4dA1 MET 225 H -0.10 0.35 -0.71 -0.55 8.47 7.47 1d4dA1 MET 225 HA -0.13 0.16 0.96 -0.75 4.52 4.76 1d4dA1 MET 225 HB2 -0.26 0.10 0.11 -0.04 2.15 2.05 1d4dA1 MET 225 HB3 -0.21 -0.10 -0.01 -0.04 2.03 1.66 1d4dA1 MET 225 HG2 -0.28 -0.00 0.00 -0.04 2.63 2.31 1d4dA1 MET 225 HG3 -0.37 0.02 -0.25 -0.04 2.56 1.92 1d4dA1 MET 225 HE3 -0.97 0.00 -0.09 -0.04 2.10 1.00 1d4dA1 GLY 226 H -0.04 0.25 0.16 -0.55 8.43 8.25 1d4dA1 GLY 226 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1d4dA1 GLY 226 HA3 -0.05 0.15 0.89 -0.51 4.01 4.49 1d4dA1 ALA 227 H -0.03 0.28 0.03 -0.55 8.40 8.14 1d4dA1 ALA 227 HA -0.02 0.12 0.33 -0.75 4.34 4.02 1d4dA1 ALA 227 HB3 0.05 -0.04 -0.22 -0.04 1.41 1.16 1d4dA1 ASP 228 H 1.24 0.11 -0.05 -0.55 8.40 9.16 1d4dA1 ASP 228 HA 0.10 0.19 0.87 -0.75 4.63 5.04 1d4dA1 ASP 228 HB2 0.13 0.17 -0.13 -0.04 2.71 2.84 1d4dA1 ASP 228 HB3 -0.31 -0.07 0.17 -0.04 2.70 2.45 1d4dA1 MET 229 H 0.09 0.32 -0.15 -0.55 8.47 8.18 1d4dA1 MET 229 HA 0.07 0.15 0.52 -0.75 4.52 4.51 1d4dA1 MET 229 HB2 0.12 0.11 0.14 -0.04 2.15 2.48 1d4dA1 MET 229 HB3 0.18 -0.03 0.01 -0.04 2.03 2.15 1d4dA1 MET 229 HG2 0.13 -0.06 -0.31 -0.04 2.63 2.35 1d4dA1 MET 229 HG3 0.09 0.04 -0.12 -0.04 2.56 2.53 1d4dA1 MET 229 HE3 0.09 -0.01 -0.15 -0.04 2.10 2.00 1d4dA1 THR 230 H -0.00 0.22 0.05 -0.55 8.28 8.00 1d4dA1 THR 230 HA 0.03 0.29 1.04 -0.75 4.39 4.99 1d4dA1 THR 230 HB -0.00 0.04 0.00 -0.04 4.32 4.32 1d4dA1 THR 230 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1d4dA1 ASP 231 H -0.04 0.15 -0.08 -0.55 8.40 7.89 1d4dA1 ASP 231 HA -0.05 0.16 0.61 -0.75 4.63 4.61 1d4dA1 ASP 231 HB2 -0.04 -0.29 0.05 -0.04 2.71 2.39 1d4dA1 ASP 231 HB3 -0.05 0.14 -0.11 -0.04 2.70 2.64 1d4dA1 VAL 232 H -0.07 0.23 0.11 -0.55 8.24 7.96 1d4dA1 VAL 232 HA -0.12 0.30 0.88 -0.75 4.13 4.44 1d4dA1 VAL 232 HB -0.11 0.04 -0.08 -0.04 2.12 1.93 1d4dA1 VAL 232 HG13 -0.15 0.01 -0.49 -0.04 0.97 0.30 1d4dA1 VAL 232 HG23 -0.33 0.04 -0.35 -0.04 0.95 0.26 1d4dA1 GLY 233 H -0.05 0.33 0.14 -0.55 8.43 8.30 1d4dA1 GLY 233 HA2 -0.03 0.25 0.81 -0.51 4.01 4.54 1d4dA1 GLY 233 HA3 -0.03 0.05 0.24 -0.51 4.01 3.77 1d4dA1 ARG 234 H -0.01 0.27 0.12 -0.55 8.46 8.28 1d4dA1 ARG 234 HA -0.00 0.03 0.81 -0.75 4.34 4.42 1d4dA1 ARG 234 HB2 -0.00 0.03 0.02 -0.04 1.90 1.90 1d4dA1 ARG 234 HB3 -0.00 0.03 0.14 -0.04 1.80 1.93 1d4dA1 ARG 234 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 1d4dA1 ARG 234 HG3 -0.00 -0.08 -0.35 -0.04 1.67 1.20 1d4dA1 ARG 234 HD2 0.00 0.02 -0.09 -0.04 3.22 3.12 1d4dA1 ARG 234 HD3 0.00 -0.10 -0.01 -0.04 3.22 3.07 1d4dA1 MET 235 H 0.00 0.18 0.16 -0.55 8.47 8.26 1d4dA1 MET 235 HA -0.01 0.08 0.79 -0.75 4.52 4.63 1d4dA1 MET 235 HB2 0.01 0.07 0.03 -0.04 2.15 2.22 1d4dA1 MET 235 HB3 -0.01 -0.06 0.07 -0.04 2.03 2.00 1d4dA1 MET 235 HG2 0.01 0.04 -0.23 -0.04 2.63 2.41 1d4dA1 MET 235 HG3 0.02 -0.09 -0.30 -0.04 2.56 2.14 1d4dA1 MET 235 HE3 0.02 -0.07 0.05 -0.04 2.10 2.05 1d4dA1 GLY 236 H -0.03 0.03 0.15 -0.55 8.43 8.03 1d4dA1 GLY 236 HA2 -0.02 0.18 0.47 -0.51 4.01 4.13 1d4dA1 GLY 236 HA3 -0.04 0.09 0.32 -0.51 4.01 3.88 1d4dA1 GLY 237 H -0.01 0.26 0.22 -0.55 8.43 8.34 1d4dA1 GLY 237 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1d4dA1 GLY 237 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.90 1d4dA1 ALA 238 H -0.00 0.32 -0.05 -0.55 8.40 8.12 1d4dA1 ALA 238 HA 0.01 0.18 1.00 -0.75 4.34 4.78 1d4dA1 ALA 238 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 1d4dA1 SER 239 H 0.01 0.09 0.05 -0.55 8.46 8.06 1d4dA1 SER 239 HA 0.00 0.23 0.86 -0.75 4.49 4.83 1d4dA1 SER 239 HB2 0.01 -0.01 0.17 -0.04 3.95 4.07 1d4dA1 SER 239 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 1d4dA1 VAL 240 H 0.01 0.01 0.14 -0.55 8.24 7.85 1d4dA1 VAL 240 HA 0.00 0.05 0.39 -0.75 4.13 3.82 1d4dA1 ASN 241 H -0.00 0.07 0.13 -0.55 8.53 8.19 1d4dA1 ASN 241 HA -0.00 0.05 0.36 -0.75 4.76 4.41 1d4dA1 ASN 241 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 1d4dA1 ASN 241 HB3 -0.03 -0.01 -0.23 -0.04 2.79 2.47 1d4dA1 ASN 241 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 1d4dA1 ASN 241 HD22 -0.02 0.08 -0.08 -0.04 7.74 7.67 1d4dA1 ARG 242 H 0.00 0.16 0.22 -0.55 8.46 8.30 1d4dA1 ARG 242 HA -0.03 0.10 0.35 -0.75 4.34 4.01 1d4dA1 ARG 242 HB2 0.13 0.20 0.29 -0.04 1.90 2.49 1d4dA1 ARG 242 HB3 0.05 0.15 -0.37 -0.04 1.80 1.59 1d4dA1 ARG 242 HG2 0.04 0.12 -0.11 -0.04 1.67 1.68 1d4dA1 ARG 242 HG3 0.06 -0.06 -0.19 -0.04 1.67 1.44 1d4dA1 ARG 242 HD2 0.05 -0.04 -0.12 -0.04 3.22 3.07 1d4dA1 ARG 242 HD3 0.08 -0.10 -0.09 -0.04 3.22 3.07 1d4dA1 SER 243 H -0.00 0.49 0.17 -0.55 8.46 8.57 1d4dA1 SER 243 HA 0.13 0.05 0.48 -0.75 4.49 4.39 1d4dA1 SER 243 HB2 0.04 -0.05 -0.16 -0.04 3.95 3.74 1d4dA1 SER 243 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1d4dA1 HIS 244 H 0.43 0.44 0.02 -0.55 8.41 8.76 1d4dA1 HIS 244 HA 0.01 0.16 0.27 -0.75 4.63 4.32 1d4dA1 HIS 244 HB2 0.03 -0.01 0.09 -0.04 3.26 3.34 1d4dA1 HIS 244 HB3 0.03 -0.03 -0.09 -0.04 3.20 3.07 1d4dA1 HIS 244 HD2 0.03 0.17 -0.09 -0.04 6.97 7.03 1d4dA1 HIS 244 HE1 0.02 0.12 0.01 -0.04 7.75 7.85 1d4dA1 ARG 245 H 0.03 0.30 0.13 -0.55 8.46 8.37 1d4dA1 ARG 245 HA 0.03 -0.05 0.46 -0.75 4.34 4.03 1d4dA1 ARG 245 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 1d4dA1 ARG 245 HB3 0.02 0.03 -0.38 -0.04 1.80 1.43 1d4dA1 ARG 245 HG2 -0.03 0.19 -0.05 -0.04 1.67 1.74 1d4dA1 ARG 245 HG3 -0.04 0.06 -0.01 -0.04 1.67 1.64 1d4dA1 ARG 245 HD2 -0.02 0.03 -0.10 -0.04 3.22 3.09 1d4dA1 ARG 245 HD3 -0.00 0.04 -0.28 -0.04 3.22 2.94 1d4dA1 PRO 246 HA -0.17 0.19 0.73 -0.51 4.44 4.69 1d4dA1 PRO 246 HB2 -0.22 0.05 0.00 -0.04 2.28 2.07 1d4dA1 PRO 246 HB3 -0.62 0.08 0.10 -0.04 2.02 1.54 1d4dA1 PRO 246 HG2 -0.10 -0.10 -0.36 -0.04 2.03 1.42 1d4dA1 PRO 246 HG3 -0.15 0.12 -0.40 -0.04 2.03 1.55 1d4dA1 PRO 246 HD2 -0.06 0.34 -0.05 -0.04 3.68 3.87 1d4dA1 PRO 246 HD3 -0.05 -0.02 -0.03 -0.04 3.65 3.51 1d4dA1 THR 247 H -0.09 0.18 0.12 -0.55 8.28 7.94 1d4dA1 THR 247 HA -0.05 -0.09 0.34 -0.75 4.39 3.85 1d4dA1 THR 247 HB -0.04 0.05 0.08 -0.04 4.32 4.37 1d4dA1 THR 247 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 1d4dA1 GLY 248 H -0.04 0.10 0.17 -0.55 8.43 8.11 1d4dA1 GLY 248 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 1d4dA1 GLY 248 HA3 -0.04 0.11 0.54 -0.51 4.01 4.11 1d4dA1 GLY 249 H -0.05 0.33 -0.06 -0.55 8.43 8.11 1d4dA1 GLY 249 HA2 -0.05 0.07 0.28 -0.51 4.01 3.80 1d4dA1 GLY 249 HA3 -0.06 0.07 0.89 -0.51 4.01 4.40 1d4dA1 ALA 250 H -0.06 0.15 -0.20 -0.55 8.40 7.74 1d4dA1 ALA 250 HA -0.07 0.09 0.50 -0.75 4.34 4.11 1d4dA1 ALA 250 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.30 1d4dA1 GLY 251 H -0.04 0.16 0.15 -0.55 8.43 8.16 1d4dA1 GLY 251 HA2 -0.01 0.36 0.97 -0.51 4.01 4.81 1d4dA1 GLY 251 HA3 -0.01 0.08 0.41 -0.51 4.01 3.97 1d4dA1 VAL 252 H 0.02 0.27 0.12 -0.55 8.24 8.10 1d4dA1 VAL 252 HA 0.08 0.10 0.34 -0.75 4.13 3.90 1d4dA1 VAL 252 HB 0.07 -0.06 -0.41 -0.04 2.12 1.68 1d4dA1 VAL 252 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 1d4dA1 VAL 252 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1d4dA1 GLY 253 H 0.05 0.36 -0.31 -0.55 8.43 7.99 1d4dA1 GLY 253 HA2 0.06 -0.04 0.45 -0.51 4.01 3.97 1d4dA1 GLY 253 HA3 0.05 0.17 0.34 -0.51 4.01 4.06 1d4dA1 ALA 254 H 0.05 0.28 -0.08 -0.55 8.40 8.10 1d4dA1 ALA 254 HA 0.04 0.01 0.40 -0.75 4.34 4.04 1d4dA1 ALA 254 HB3 0.06 0.09 0.13 -0.04 1.41 1.65 1d4dA1 HIS 255 H 0.15 0.26 -0.23 -0.55 8.41 8.04 1d4dA1 HIS 255 HA 0.02 0.06 0.26 -0.75 4.63 4.22 1d4dA1 HIS 255 HB2 0.02 0.08 0.10 -0.04 3.26 3.41 1d4dA1 HIS 255 HB3 0.02 -0.06 0.10 -0.04 3.20 3.22 1d4dA1 HIS 255 HD2 0.03 0.02 -0.19 -0.04 6.97 6.78 1d4dA1 HIS 255 HE1 0.01 0.15 -0.00 -0.04 7.75 7.87 1d4dA1 VAL 256 H 0.12 0.79 -0.21 -0.55 8.24 8.39 1d4dA1 VAL 256 HA -0.03 0.01 0.38 -0.75 4.13 3.74 1d4dA1 VAL 256 HB 0.08 0.04 0.16 -0.04 2.12 2.36 1d4dA1 VAL 256 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.83 1d4dA1 VAL 256 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.99 1d4dA1 ALA 257 H 0.05 0.99 -0.03 -0.55 8.40 8.86 1d4dA1 ALA 257 HA 0.07 -0.11 0.27 -0.75 4.34 3.81 1d4dA1 ALA 257 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1d4dA1 GLN 258 H 0.01 0.86 -0.07 -0.55 8.47 8.73 1d4dA1 GLN 258 HA 0.07 -0.11 0.42 -0.75 4.36 3.98 1d4dA1 GLN 258 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 1d4dA1 GLN 258 HB3 -0.04 0.13 0.08 -0.04 2.02 2.15 1d4dA1 GLN 258 HG2 0.00 0.04 -0.04 -0.04 2.40 2.37 1d4dA1 GLN 258 HG3 0.02 0.03 -0.18 -0.04 2.39 2.22 1d4dA1 GLN 258 HE21 0.07 -0.04 0.02 -0.04 6.97 6.99 1d4dA1 GLN 258 HE22 0.12 0.04 -0.01 -0.04 7.69 7.81 1d4dA1 VAL 259 H -0.10 0.60 -0.09 -0.55 8.24 8.10 1d4dA1 VAL 259 HA -0.06 0.05 0.25 -0.75 4.13 3.61 1d4dA1 VAL 259 HB -0.12 0.09 -0.02 -0.04 2.12 2.03 1d4dA1 VAL 259 HG13 -0.33 0.04 -0.10 -0.04 0.97 0.54 1d4dA1 VAL 259 HG23 -0.14 -0.02 -0.17 -0.04 0.95 0.58 1d4dA1 LEU 260 H 0.00 0.58 -0.22 -0.55 8.37 8.18 1d4dA1 LEU 260 HA -0.11 0.09 0.36 -0.75 4.35 3.93 1d4dA1 LEU 260 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1d4dA1 LEU 260 HB3 0.02 -0.12 -0.20 -0.04 1.64 1.30 1d4dA1 LEU 260 HG -0.08 0.04 -0.08 -0.04 1.64 1.47 1d4dA1 LEU 260 HD13 0.09 -0.04 -0.08 -0.04 0.93 0.86 1d4dA1 LEU 260 HD23 -0.19 0.00 -0.18 -0.04 0.89 0.47 1d4dA1 TRP 261 H 0.22 0.87 0.01 -0.55 7.97 8.52 1d4dA1 TRP 261 HA -0.02 -0.04 0.52 -0.75 4.62 4.32 1d4dA1 TRP 261 HB2 -0.02 -0.07 0.06 -0.04 3.23 3.16 1d4dA1 TRP 261 HB3 -0.03 0.18 0.23 -0.04 3.23 3.57 1d4dA1 TRP 261 HD1 -0.02 0.09 -0.13 -0.04 7.22 7.12 1d4dA1 TRP 261 HE1 -0.01 0.05 -0.05 -0.04 10.20 10.15 1d4dA1 TRP 261 HE3 -0.00 0.00 -0.00 -0.04 7.59 7.55 1d4dA1 TRP 261 HZ2 0.00 0.05 0.03 -0.04 7.44 7.48 1d4dA1 TRP 261 HZ3 0.01 -0.06 -0.05 -0.04 7.13 6.98 1d4dA1 TRP 261 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 1d4dA1 ASP 262 H 0.18 0.65 -0.04 -0.55 8.40 8.65 1d4dA1 ASP 262 HA -0.06 -0.02 0.31 -0.75 4.63 4.11 1d4dA1 ASP 262 HB2 0.00 0.13 0.12 -0.04 2.71 2.93 1d4dA1 ASP 262 HB3 0.00 0.00 0.02 -0.04 2.70 2.68 1d4dA1 ASN 263 H -0.09 0.48 -0.10 -0.55 8.53 8.27 1d4dA1 ASN 263 HA -0.11 0.05 0.39 -0.75 4.76 4.34 1d4dA1 ASN 263 HB2 -0.19 -0.00 0.09 -0.04 2.88 2.73 1d4dA1 ASN 263 HB3 -0.18 -0.03 0.02 -0.04 2.79 2.56 1d4dA1 ASN 263 HD21 -0.11 0.19 0.13 -0.04 7.03 7.19 1d4dA1 ASN 263 HD22 -0.11 0.68 0.27 -0.04 7.74 8.53 1d4dA1 ALA 264 H -0.17 0.44 -0.39 -0.55 8.40 7.74 1d4dA1 ALA 264 HA -0.13 0.00 0.43 -0.75 4.34 3.89 1d4dA1 ALA 264 HB3 -0.18 -0.03 0.11 -0.04 1.41 1.26 1d4dA1 VAL 265 H -0.50 0.71 0.08 -0.55 8.24 7.98 1d4dA1 VAL 265 HA -0.30 0.01 0.35 -0.75 4.13 3.43 1d4dA1 VAL 265 HB -0.38 0.05 0.15 -0.04 2.12 1.90 1d4dA1 VAL 265 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.69 1d4dA1 VAL 265 HG23 -1.03 -0.03 0.03 -0.04 0.95 -0.12 1d4dA1 LYS 266 H -0.16 0.71 -0.11 -0.55 8.42 8.31 1d4dA1 LYS 266 HA -0.07 -0.08 0.38 -0.75 4.32 3.80 1d4dA1 ARG 267 H -0.10 0.34 -0.21 -0.55 8.46 7.94 1d4dA1 ARG 267 HA -0.04 0.01 0.52 -0.75 4.34 4.07 1d4dA1 ARG 267 HB2 -0.06 0.09 0.12 -0.04 1.90 2.01 1d4dA1 ARG 267 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.75 1d4dA1 ARG 267 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1d4dA1 ARG 267 HG3 -0.06 -0.07 -0.05 -0.04 1.67 1.45 1d4dA1 ARG 267 HD2 -0.07 0.05 0.00 -0.04 3.22 3.16 1d4dA1 ARG 267 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1d4dA1 GLY 268 H -0.03 0.09 0.07 -0.55 8.43 8.01 1d4dA1 GLY 268 HA2 -0.05 0.36 0.84 -0.51 4.01 4.65 1d4dA1 GLY 268 HA3 -0.03 -0.10 0.41 -0.51 4.01 3.77 1d4dA1 THR 269 H -0.09 0.35 -0.34 -0.55 8.28 7.65 1d4dA1 THR 269 HA -0.04 0.01 0.26 -0.75 4.39 3.87 1d4dA1 THR 269 HB -0.16 -0.03 -0.23 -0.04 4.32 3.86 1d4dA1 THR 269 HG23 -0.06 -0.05 -0.33 -0.04 1.22 0.74 1d4dA1 ASP 270 H -0.02 0.54 0.27 -0.55 8.40 8.64 1d4dA1 ASP 270 HA -0.02 0.17 0.83 -0.75 4.63 4.85 1d4dA1 ASP 270 HB2 0.00 0.09 0.19 -0.04 2.71 2.94 1d4dA1 ASP 270 HB3 0.02 -0.08 0.42 -0.04 2.70 3.02 1d4dA1 ILE 271 H -0.06 0.31 -0.00 -0.55 8.25 7.95 1d4dA1 ILE 271 HA 0.01 0.20 0.74 -0.75 4.18 4.38 1d4dA1 ILE 271 HB -0.09 0.01 0.03 -0.04 1.89 1.79 1d4dA1 ILE 271 HG12 -0.14 -0.03 -0.21 -0.04 1.49 1.07 1d4dA1 ILE 271 HG13 -0.26 0.17 -0.20 -0.04 1.21 0.88 1d4dA1 ILE 271 HG23 0.17 -0.03 -0.21 -0.04 0.93 0.83 1d4dA1 ILE 271 HD13 -0.76 -0.02 -0.09 -0.04 0.88 -0.02 1d4dA1 ARG 272 H 0.09 0.51 0.27 -0.55 8.46 8.78 1d4dA1 ARG 272 HA 0.10 0.06 0.94 -0.75 4.34 4.69 1d4dA1 ARG 272 HB2 0.10 0.03 0.13 -0.04 1.90 2.11 1d4dA1 ARG 272 HB3 0.11 0.00 -0.09 -0.04 1.80 1.79 1d4dA1 ARG 272 HG2 0.08 -0.06 -0.12 -0.04 1.67 1.54 1d4dA1 ARG 272 HG3 0.07 0.06 -0.59 -0.04 1.67 1.17 1d4dA1 ARG 272 HD2 0.16 -0.01 -0.14 -0.04 3.22 3.19 1d4dA1 ARG 272 HD3 0.16 -0.06 -0.09 -0.04 3.22 3.18 1d4dA1 LEU 273 H 0.12 0.10 0.05 -0.55 8.37 8.10 1d4dA1 LEU 273 HA 0.10 0.19 0.71 -0.75 4.35 4.60 1d4dA1 LEU 273 HB2 0.10 0.03 -0.02 -0.04 1.64 1.72 1d4dA1 LEU 273 HB3 0.08 0.14 0.02 -0.04 1.64 1.84 1d4dA1 LEU 273 HG 0.17 -0.08 -0.06 -0.04 1.64 1.62 1d4dA1 LEU 273 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 1d4dA1 LEU 273 HD23 0.19 -0.02 -0.33 -0.04 0.89 0.69 1d4dA1 ASN 274 H 0.07 0.51 -0.02 -0.55 8.53 8.54 1d4dA1 ASN 274 HA 0.01 0.25 0.28 -0.75 4.76 4.55 1d4dA1 ASN 274 HB2 0.05 0.07 0.14 -0.04 2.88 3.10 1d4dA1 ASN 274 HB3 -0.16 -0.07 0.20 -0.04 2.79 2.71 1d4dA1 ASN 274 HD21 0.17 -0.06 -0.06 -0.04 7.03 7.04 1d4dA1 ASN 274 HD22 0.21 0.64 -0.10 -0.04 7.74 8.45 1d4dA1 SER 275 H 0.03 0.52 -0.00 -0.55 8.46 8.46 1d4dA1 SER 275 HA -0.02 0.14 0.85 -0.75 4.49 4.71 1d4dA1 SER 275 HB2 0.06 0.10 -0.17 -0.04 3.95 3.90 1d4dA1 SER 275 HB3 0.03 -0.05 -0.22 -0.04 3.93 3.66 1d4dA1 ARG 276 H -0.05 0.49 0.05 -0.55 8.46 8.40 1d4dA1 ARG 276 HA 0.01 -0.03 0.52 -0.75 4.34 4.08 1d4dA1 ARG 276 HB2 -0.03 -0.02 0.01 -0.04 1.90 1.82 1d4dA1 ARG 276 HB3 -0.05 0.10 0.11 -0.04 1.80 1.92 1d4dA1 ARG 276 HG2 -0.00 0.15 -0.40 -0.04 1.67 1.37 1d4dA1 ARG 276 HG3 0.01 -0.13 -0.05 -0.04 1.67 1.46 1d4dA1 ARG 276 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1d4dA1 ARG 276 HD3 -0.04 0.07 -0.08 -0.04 3.22 3.12 1d4dA1 VAL 277 H 0.01 0.05 0.09 -0.55 8.24 7.83 1d4dA1 VAL 277 HA -0.03 0.14 0.53 -0.75 4.13 4.02 1d4dA1 VAL 277 HB 0.01 -0.10 0.12 -0.04 2.12 2.11 1d4dA1 VAL 277 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1d4dA1 VAL 277 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1d4dA1 VAL 278 H 0.00 0.77 0.44 -0.55 8.24 8.90 1d4dA1 VAL 278 HA 0.01 0.16 1.07 -0.75 4.13 4.62 1d4dA1 VAL 278 HB 0.03 0.20 0.23 -0.04 2.12 2.54 1d4dA1 VAL 278 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 1d4dA1 VAL 278 HG23 0.12 0.01 -0.09 -0.04 0.95 0.95 1d4dA1 ARG 279 H -0.01 0.17 0.11 -0.55 8.46 8.18 1d4dA1 ARG 279 HA -0.01 0.09 0.53 -0.75 4.34 4.20 1d4dA1 ARG 279 HB2 -0.02 0.20 -0.08 -0.04 1.90 1.96 1d4dA1 ARG 279 HB3 -0.03 -0.10 -0.08 -0.04 1.80 1.56 1d4dA1 ARG 279 HG2 -0.03 -0.04 -0.15 -0.04 1.67 1.40 1d4dA1 ARG 279 HG3 -0.02 0.14 0.01 -0.04 1.67 1.76 1d4dA1 ARG 279 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 1d4dA1 ARG 279 HD3 -0.02 -0.00 0.08 -0.04 3.22 3.23 1d4dA1 ILE 280 H -0.01 0.22 0.12 -0.55 8.25 8.03 1d4dA1 ILE 280 HA -0.01 0.10 0.83 -0.75 4.18 4.34 1d4dA1 ILE 280 HB -0.01 0.05 0.08 -0.04 1.89 1.96 1d4dA1 ILE 280 HG12 -0.01 0.09 0.03 -0.04 1.49 1.57 1d4dA1 ILE 280 HG13 -0.00 -0.13 -0.17 -0.04 1.21 0.87 1d4dA1 ILE 280 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 1d4dA1 ILE 280 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 1d4dA1 LEU 281 H -0.01 0.52 -0.00 -0.55 8.37 8.33 1d4dA1 LEU 281 HA -0.01 0.14 0.91 -0.75 4.35 4.63 1d4dA1 LEU 281 HB2 0.00 -0.21 -0.10 -0.04 1.64 1.28 1d4dA1 LEU 281 HB3 -0.00 0.14 -0.10 -0.04 1.64 1.64 1d4dA1 LEU 281 HG -0.01 -0.11 -0.50 -0.04 1.64 0.98 1d4dA1 LEU 281 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1d4dA1 LEU 281 HD23 -0.02 0.06 -0.24 -0.04 0.89 0.65 1d4dA1 GLU 282 H -0.01 0.00 0.13 -0.55 8.60 8.17 1d4dA1 GLU 282 HA -0.01 0.08 0.33 -0.75 4.29 3.94 1d4dA1 GLU 282 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1d4dA1 GLU 282 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1d4dA1 GLU 282 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1d4dA1 GLU 282 HG3 -0.01 0.00 0.22 -0.04 2.34 2.50 1d4dA1 ASP 283 H 0.00 0.95 0.29 -0.55 8.40 9.10 1d4dA1 ASP 283 HA 0.01 0.14 0.61 -0.75 4.63 4.64 1d4dA1 ASP 283 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1d4dA1 ASP 283 HB3 0.02 0.29 0.13 -0.04 2.70 3.10 1d4dA1 GLY 286 HA2 0.00 -0.20 0.09 -0.51 4.01 3.40 1d4dA1 GLY 286 HA3 -0.01 0.02 0.15 -0.51 4.01 3.67 1d4dA1 LYS 287 H 0.01 -0.00 0.31 -0.55 8.42 8.18 1d4dA1 LYS 287 HA 0.01 0.12 0.88 -0.75 4.32 4.57 1d4dA1 VAL 288 H -0.03 0.42 0.20 -0.55 8.24 8.28 1d4dA1 VAL 288 HA -0.02 0.14 0.65 -0.75 4.13 4.15 1d4dA1 VAL 288 HB -0.08 0.14 0.12 -0.04 2.12 2.26 1d4dA1 VAL 288 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.80 1d4dA1 VAL 288 HG23 -0.07 -0.02 -0.07 -0.04 0.95 0.75 1d4dA1 THR 289 H 0.00 0.86 0.40 -0.55 8.28 9.00 1d4dA1 THR 289 HA 0.03 0.26 1.08 -0.75 4.39 5.02 1d4dA1 THR 289 HB 0.02 -0.06 -0.06 -0.04 4.32 4.18 1d4dA1 THR 289 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1d4dA1 GLY 290 H 0.01 0.03 0.20 -0.55 8.43 8.12 1d4dA1 GLY 290 HA2 0.02 0.10 0.66 -0.51 4.01 4.28 1d4dA1 GLY 290 HA3 0.02 0.06 0.50 -0.51 4.01 4.07 1d4dA1 VAL 291 H 0.00 0.37 0.31 -0.55 8.24 8.38 1d4dA1 VAL 291 HA -0.01 0.10 0.81 -0.75 4.13 4.28 1d4dA1 VAL 291 HB -0.00 0.02 -0.34 -0.04 2.12 1.76 1d4dA1 VAL 291 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.62 1d4dA1 VAL 291 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 1d4dA1 LEU 292 H -0.03 0.88 0.31 -0.55 8.37 8.98 1d4dA1 LEU 292 HA -0.05 0.27 1.00 -0.75 4.35 4.81 1d4dA1 LEU 292 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 1d4dA1 LEU 292 HB3 -0.02 -0.12 0.14 -0.04 1.64 1.60 1d4dA1 LEU 292 HG -0.06 0.07 -0.10 -0.04 1.64 1.51 1d4dA1 LEU 292 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1d4dA1 LEU 292 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 1d4dA1 VAL 293 H -0.24 0.74 0.19 -0.55 8.24 8.37 1d4dA1 VAL 293 HA -0.13 0.08 0.69 -0.75 4.13 4.02 1d4dA1 VAL 293 HB -1.17 0.14 0.07 -0.04 2.12 1.12 1d4dA1 VAL 293 HG13 -0.30 -0.04 -0.50 -0.04 0.97 0.09 1d4dA1 VAL 293 HG23 -0.27 -0.01 -0.22 -0.04 0.95 0.41 1d4dA1 LYS 294 H -0.06 0.62 0.10 -0.55 8.42 8.52 1d4dA1 LYS 294 HA -0.26 0.14 0.56 -0.75 4.32 4.00 1d4dA1 LYS 294 HB2 -0.05 0.02 0.05 -0.04 1.87 1.85 1d4dA1 LYS 294 HB3 -0.16 -0.12 0.20 -0.04 1.79 1.68 1d4dA1 LYS 294 HG2 -1.40 -0.01 -0.10 -0.04 1.46 -0.09 1d4dA1 LYS 294 HG3 -0.28 -0.01 -0.07 -0.04 1.46 1.06 1d4dA1 LYS 294 HD2 -0.28 -0.06 -0.50 -0.04 1.69 0.81 1d4dA1 LYS 294 HD3 -0.55 0.02 -0.27 -0.04 1.68 0.84 1d4dA1 LYS 294 HE2 -0.21 -0.04 -0.09 -0.04 2.99 2.61 1d4dA1 LYS 294 HE3 -0.23 0.08 -0.09 -0.04 2.99 2.71 1d4dA1 GLY 295 H 0.03 0.55 -0.05 -0.55 8.43 8.41 1d4dA1 GLY 295 HA2 -0.01 0.05 0.71 -0.51 4.01 4.26 1d4dA1 GLY 295 HA3 0.11 -0.06 0.29 -0.51 4.01 3.84 1d4dA1 GLU 296 H -0.19 0.97 0.43 -0.55 8.60 9.27 1d4dA1 GLU 296 HA -0.28 0.04 0.26 -0.75 4.29 3.57 1d4dA1 GLU 296 HB2 -0.33 0.00 0.15 -0.04 2.09 1.87 1d4dA1 GLU 296 HB3 -1.04 -0.05 0.11 -0.04 1.99 0.97 1d4dA1 GLU 296 HG2 -0.85 -0.02 -0.17 -0.04 2.34 1.26 1d4dA1 GLU 296 HG3 -0.30 0.00 0.08 -0.04 2.34 2.08 1d4dA1 TYR 297 H -0.30 -0.00 -0.16 -0.55 8.29 7.28 1d4dA1 TYR 297 HA 0.00 0.30 1.12 -0.75 4.56 5.23 1d4dA1 TYR 297 HB2 0.04 -0.02 -0.11 -0.04 3.06 2.92 1d4dA1 TYR 297 HB3 0.03 -0.04 0.05 -0.04 2.98 2.99 1d4dA1 TYR 297 HD2 0.04 0.03 -0.01 -0.04 7.15 7.17 1d4dA1 TYR 297 HE2 0.04 0.06 -0.04 -0.04 6.85 6.87 1d4dA1 THR 298 H 0.05 -0.04 -0.15 -0.55 8.28 7.58 1d4dA1 THR 298 HA 0.05 0.23 0.78 -0.75 4.39 4.70 1d4dA1 THR 298 HB 0.00 0.08 0.14 -0.04 4.32 4.51 1d4dA1 THR 298 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1d4dA1 GLY 299 H -0.04 0.28 -0.32 -0.55 8.43 7.81 1d4dA1 GLY 299 HA2 -0.12 -0.01 0.23 -0.51 4.01 3.61 1d4dA1 GLY 299 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 1d4dA1 TYR 300 H 0.15 0.06 0.15 -0.55 8.29 8.10 1d4dA1 TYR 300 HA 0.02 0.20 0.54 -0.75 4.56 4.57 1d4dA1 TYR 300 HB2 0.03 -0.02 0.08 -0.04 3.06 3.11 1d4dA1 TYR 300 HB3 0.01 0.05 -0.03 -0.04 2.98 2.97 1d4dA1 TYR 300 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.93 1d4dA1 TYR 300 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1d4dA1 TYR 301 H 0.10 0.21 0.20 -0.55 8.29 8.25 1d4dA1 TYR 301 HA 0.06 0.10 0.40 -0.75 4.56 4.37 1d4dA1 TYR 301 HB2 0.04 -0.06 0.16 -0.04 3.06 3.16 1d4dA1 TYR 301 HB3 0.05 0.42 -0.08 -0.04 2.98 3.33 1d4dA1 TYR 301 HD2 0.03 0.16 -0.32 -0.04 7.15 6.98 1d4dA1 TYR 301 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.61 1d4dA1 VAL 302 H 0.19 0.16 0.17 -0.55 8.24 8.21 1d4dA1 VAL 302 HA 0.01 0.29 1.00 -0.75 4.13 4.68 1d4dA1 VAL 302 HB 0.07 -0.08 0.12 -0.04 2.12 2.19 1d4dA1 VAL 302 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1d4dA1 VAL 302 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 1d4dA1 ILE 303 H 0.02 0.42 0.32 -0.55 8.25 8.46 1d4dA1 ILE 303 HA 0.11 0.22 0.96 -0.75 4.18 4.71 1d4dA1 ILE 303 HB 0.03 -0.07 0.05 -0.04 1.89 1.86 1d4dA1 ILE 303 HG12 0.29 0.04 -0.21 -0.04 1.49 1.57 1d4dA1 ILE 303 HG13 0.01 -0.01 -0.31 -0.04 1.21 0.85 1d4dA1 ILE 303 HG23 0.07 0.02 -0.29 -0.04 0.93 0.69 1d4dA1 ILE 303 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 1d4dA1 LYS 304 H 0.05 0.64 0.39 -0.55 8.42 8.95 1d4dA1 LYS 304 HA 0.03 0.11 0.84 -0.75 4.32 4.55 1d4dA1 ALA 305 H 0.04 0.89 0.53 -0.55 8.40 9.31 1d4dA1 ALA 305 HA 0.05 0.34 0.60 -0.75 4.34 4.58 1d4dA1 ALA 305 HB3 0.04 -0.01 -0.27 -0.04 1.41 1.13 1d4dA1 ASP 306 H 0.07 0.69 0.43 -0.55 8.40 9.04 1d4dA1 ASP 306 HA 0.12 0.22 0.90 -0.75 4.63 5.12 1d4dA1 ALA 307 H 0.06 0.32 0.28 -0.55 8.40 8.50 1d4dA1 ALA 307 HA -0.10 0.29 0.84 -0.75 4.34 4.61 1d4dA1 ALA 307 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1d4dA1 VAL 308 H 0.02 0.62 0.23 -0.55 8.24 8.56 1d4dA1 VAL 308 HA 0.03 0.22 1.08 -0.75 4.13 4.72 1d4dA1 VAL 308 HB -0.01 0.03 0.19 -0.04 2.12 2.28 1d4dA1 VAL 308 HG13 0.02 -0.04 -0.28 -0.04 0.97 0.63 1d4dA1 VAL 308 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 1d4dA1 VAL 309 H 0.05 0.78 0.19 -0.55 8.24 8.71 1d4dA1 VAL 309 HA 0.14 0.08 0.69 -0.75 4.13 4.29 1d4dA1 VAL 309 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 1d4dA1 VAL 309 HG13 0.07 -0.05 -0.38 -0.04 0.97 0.58 1d4dA1 VAL 309 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1d4dA1 ILE 310 H 0.07 0.79 0.09 -0.55 8.25 8.65 1d4dA1 ILE 310 HA 0.04 0.11 1.00 -0.75 4.18 4.59 1d4dA1 ILE 310 HB 0.03 0.03 0.24 -0.04 1.89 2.16 1d4dA1 ILE 310 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.39 1d4dA1 ILE 310 HG13 0.02 0.19 -0.04 -0.04 1.21 1.34 1d4dA1 ILE 310 HG23 0.04 -0.08 -0.07 -0.04 0.93 0.78 1d4dA1 ILE 310 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 1d4dA1 ALA 311 H 0.06 0.45 0.18 -0.55 8.40 8.54 1d4dA1 ALA 311 HA 0.06 0.29 0.85 -0.75 4.34 4.79 1d4dA1 ALA 311 HB3 0.07 0.01 -0.14 -0.04 1.41 1.32 1d4dA1 ALA 312 H 0.06 0.18 -0.00 -0.55 8.40 8.08 1d4dA1 ALA 312 HA 0.08 0.06 0.47 -0.75 4.34 4.20 1d4dA1 ALA 312 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1d4dA1 GLY 313 H 0.06 0.02 -0.37 -0.55 8.43 7.59 1d4dA1 GLY 313 HA2 0.04 -0.18 0.27 -0.51 4.01 3.63 1d4dA1 GLY 313 HA3 0.07 0.06 0.49 -0.51 4.01 4.12 1d4dA1 GLY 314 H -0.03 -0.02 0.09 -0.55 8.43 7.92 1d4dA1 GLY 314 HA2 0.01 0.31 0.38 -0.51 4.01 4.20 1d4dA1 GLY 314 HA3 -0.16 -0.07 0.35 -0.51 4.01 3.62 1d4dA1 PHE 315 H -0.37 0.13 0.07 -0.55 8.34 7.62 1d4dA1 PHE 315 HA -0.05 0.24 0.40 -0.75 4.62 4.46 1d4dA1 PHE 315 HB2 -0.07 0.08 -0.11 -0.04 3.15 3.01 1d4dA1 PHE 315 HB3 -0.04 -0.08 -0.29 -0.04 3.06 2.62 1d4dA1 PHE 315 HD2 -0.05 -0.04 -0.14 -0.04 7.28 7.01 1d4dA1 PHE 315 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.10 1d4dA1 PHE 315 HZ -0.40 0.31 -0.07 -0.04 7.32 7.12 1d4dA1 ALA 316 H -0.29 -0.15 -0.11 -0.55 8.40 7.31 1d4dA1 ALA 316 HA -0.19 0.06 0.07 -0.75 4.34 3.52 1d4dA1 ALA 316 HB3 -0.14 -0.02 -0.30 -0.04 1.41 0.92 1d4dA1 LYS 317 H -0.03 0.11 -0.12 -0.55 8.42 7.82 1d4dA1 LYS 317 HA -0.03 -0.02 0.25 -0.75 4.32 3.76 1d4dA1 LYS 317 HB2 -0.05 -0.14 -0.00 -0.04 1.87 1.64 1d4dA1 LYS 317 HB3 -0.04 0.38 0.07 -0.04 1.79 2.16 1d4dA1 LYS 317 HG2 -0.05 -0.06 -0.20 -0.04 1.46 1.11 1d4dA1 LYS 317 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.26 1d4dA1 LYS 317 HD2 -0.03 -0.14 -0.07 -0.04 1.69 1.42 1d4dA1 LYS 317 HD3 -0.05 0.24 -0.35 -0.04 1.68 1.48 1d4dA1 LYS 317 HE2 0.03 -0.06 -0.11 -0.04 2.99 2.81 1d4dA1 LYS 317 HE3 0.02 -0.07 0.00 -0.04 2.99 2.91 1d4dA1 ASN 318 H 0.01 0.88 -0.26 -0.55 8.53 8.62 1d4dA1 ASN 318 HA -0.08 0.14 0.78 -0.75 4.76 4.85 1d4dA1 ASN 318 HB2 -0.16 0.05 0.14 -0.04 2.88 2.86 1d4dA1 ASN 318 HB3 0.01 0.06 0.22 -0.04 2.79 3.05 1d4dA1 ASN 318 HD21 -0.79 -0.04 -0.00 -0.04 7.03 6.15 1d4dA1 ASN 318 HD22 -0.72 0.37 0.13 -0.04 7.74 7.48 1d4dA1 ASN 319 H -0.02 0.39 0.06 -0.55 8.53 8.42 1d4dA1 ASN 319 HA 0.01 0.02 0.31 -0.75 4.76 4.34 1d4dA1 ASN 319 HB2 0.01 0.13 0.05 -0.04 2.88 3.02 1d4dA1 ASN 319 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1d4dA1 ASN 319 HD21 0.01 0.59 0.01 -0.04 7.03 7.60 1d4dA1 ASN 319 HD22 0.02 -0.12 -0.12 -0.04 7.74 7.49 1d4dA1 GLU 320 H -0.04 0.11 -0.14 -0.55 8.60 7.99 1d4dA1 GLU 320 HA -0.02 0.11 0.29 -0.75 4.29 3.91 1d4dA1 GLU 320 HB2 -0.08 -0.06 0.06 -0.04 2.09 1.97 1d4dA1 GLU 320 HB3 -0.06 0.05 -0.15 -0.04 1.99 1.79 1d4dA1 GLU 320 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1d4dA1 GLU 320 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1d4dA1 ARG 321 H -0.05 0.13 -0.29 -0.55 8.46 7.69 1d4dA1 ARG 321 HA -0.03 0.13 0.52 -0.75 4.34 4.21 1d4dA1 ARG 321 HB2 -0.12 -0.01 0.03 -0.04 1.90 1.75 1d4dA1 ARG 321 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 1d4dA1 ARG 321 HG2 -0.18 -0.01 -0.23 -0.04 1.67 1.21 1d4dA1 ARG 321 HG3 -0.01 0.00 -0.08 -0.04 1.67 1.55 1d4dA1 ARG 321 HD2 -1.04 -0.05 -0.08 -0.04 3.22 2.01 1d4dA1 ARG 321 HD3 -0.29 0.00 -0.06 -0.04 3.22 2.83 1d4dA1 VAL 322 H 0.14 0.53 -0.06 -0.55 8.24 8.30 1d4dA1 VAL 322 HA 0.32 0.02 0.28 -0.75 4.13 4.00 1d4dA1 VAL 322 HB 0.06 0.08 0.02 -0.04 2.12 2.23 1d4dA1 VAL 322 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1d4dA1 VAL 322 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1d4dA1 SER 323 H 0.03 0.64 -0.24 -0.55 8.46 8.34 1d4dA1 SER 323 HA -0.02 0.07 0.13 -0.75 4.49 3.91 1d4dA1 LYS 324 H 0.02 0.27 -0.74 -0.55 8.42 7.41 1d4dA1 LYS 324 HA -0.09 0.03 0.46 -0.75 4.32 3.97 1d4dA1 TYR 325 H 0.20 0.41 -0.23 -0.55 8.29 8.12 1d4dA1 TYR 325 HA -0.03 0.21 0.99 -0.75 4.56 4.97 1d4dA1 TYR 325 HB2 0.02 0.06 -0.03 -0.04 3.06 3.07 1d4dA1 TYR 325 HB3 -0.03 -0.07 0.03 -0.04 2.98 2.86 1d4dA1 TYR 325 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 1d4dA1 TYR 325 HE2 -0.13 -0.07 -0.16 -0.04 6.85 6.45 1d4dA1 ASP 326 H 0.09 0.39 -0.12 -0.55 8.40 8.20 1d4dA1 ASP 326 HA 0.00 0.12 0.60 -0.75 4.63 4.60 1d4dA1 ASP 326 HB2 0.03 0.14 -0.02 -0.04 2.71 2.82 1d4dA1 ASP 326 HB3 0.01 0.00 0.20 -0.04 2.70 2.87 1d4dA1 PRO 327 HA -0.06 0.04 0.53 -0.51 4.44 4.45 1d4dA1 PRO 327 HB2 -0.04 -0.00 0.08 -0.04 2.28 2.28 1d4dA1 PRO 327 HB3 -0.04 0.12 0.14 -0.04 2.02 2.20 1d4dA1 PRO 327 HG2 -0.03 -0.01 -0.01 -0.04 2.03 1.95 1d4dA1 PRO 327 HG3 -0.04 0.09 0.00 -0.04 2.03 2.05 1d4dA1 PRO 327 HD2 -0.03 0.06 0.06 -0.04 3.68 3.73 1d4dA1 PRO 327 HD3 -0.02 0.18 -0.26 -0.04 3.65 3.52 1d4dA1 LYS 328 H -0.10 0.06 -0.55 -0.55 8.42 7.28 1d4dA1 LYS 328 HA -0.11 0.13 0.50 -0.75 4.32 4.08 1d4dA1 LEU 329 H -0.28 0.20 -0.12 -0.55 8.37 7.62 1d4dA1 LEU 329 HA -1.49 0.10 0.26 -0.75 4.35 2.47 1d4dA1 LEU 329 HB2 -0.17 0.06 -0.13 -0.04 1.64 1.36 1d4dA1 LEU 329 HB3 -0.26 -0.09 0.03 -0.04 1.64 1.27 1d4dA1 LEU 329 HG -0.23 -0.02 0.06 -0.04 1.64 1.42 1d4dA1 LEU 329 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 1d4dA1 LEU 329 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.39 1d4dA1 LYS 330 H -0.15 0.25 -0.70 -0.55 8.42 7.27 1d4dA1 LYS 330 HA -0.03 -0.07 0.38 -0.75 4.32 3.85 1d4dA1 GLY 331 H 0.03 0.03 0.18 -0.55 8.43 8.12 1d4dA1 GLY 331 HA2 0.05 -0.06 0.37 -0.51 4.01 3.86 1d4dA1 GLY 331 HA3 0.08 0.09 0.33 -0.51 4.01 4.00 1d4dA1 PHE 332 H 0.25 0.47 -0.61 -0.55 8.34 7.90 1d4dA1 PHE 332 HA -0.05 0.06 0.40 -0.75 4.62 4.28 1d4dA1 PHE 332 HB2 -0.04 0.15 0.11 -0.04 3.15 3.34 1d4dA1 PHE 332 HB3 -0.08 -0.03 0.10 -0.04 3.06 3.01 1d4dA1 PHE 332 HD2 -0.03 -0.07 -0.09 -0.04 7.28 7.05 1d4dA1 PHE 332 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.20 1d4dA1 PHE 332 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1d4dA1 LYS 333 H -0.16 0.14 0.22 -0.55 8.42 8.08 1d4dA1 LYS 333 HA -0.08 0.16 0.70 -0.75 4.32 4.35 1d4dA1 ALA 334 H -0.14 0.28 0.18 -0.55 8.40 8.18 1d4dA1 ALA 334 HA -0.09 0.29 0.89 -0.75 4.34 4.68 1d4dA1 ALA 334 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.29 1d4dA1 THR 335 H 0.01 0.49 0.17 -0.55 8.28 8.41 1d4dA1 THR 335 HA 0.09 0.24 0.65 -0.75 4.39 4.60 1d4dA1 THR 335 HB 0.15 -0.09 0.13 -0.04 4.32 4.48 1d4dA1 THR 335 HG23 0.11 0.02 -0.13 -0.04 1.22 1.18 1d4dA1 ASN 336 H -0.00 0.02 -0.36 -0.55 8.53 7.64 1d4dA1 ASN 336 HA 0.07 0.03 0.69 -0.75 4.76 4.79 1d4dA1 ASN 336 HB2 -0.02 0.05 -0.13 -0.04 2.88 2.74 1d4dA1 ASN 336 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 1d4dA1 ASN 336 HD21 -0.11 0.52 0.11 -0.04 7.03 7.51 1d4dA1 ASN 336 HD22 0.01 -0.22 -0.31 -0.04 7.74 7.18 1d4dA1 HIS 337 H 0.34 -0.11 0.08 -0.55 8.41 8.18 1d4dA1 HIS 337 HA -0.00 0.29 0.50 -0.75 4.63 4.66 1d4dA1 HIS 337 HB2 0.11 0.11 0.09 -0.04 3.26 3.53 1d4dA1 HIS 337 HB3 0.07 0.06 0.00 -0.04 3.20 3.29 1d4dA1 HIS 337 HD2 0.18 0.21 -0.03 -0.04 6.97 7.28 1d4dA1 HIS 337 HE1 0.06 0.01 -0.07 -0.04 7.75 7.72 1d4dA1 PRO 338 HA -0.02 0.22 0.37 -0.51 4.44 4.49 1d4dA1 PRO 338 HB2 0.26 -0.01 -0.05 -0.04 2.28 2.45 1d4dA1 PRO 338 HB3 0.26 0.13 0.07 -0.04 2.02 2.43 1d4dA1 PRO 338 HG2 0.31 -0.03 0.03 -0.04 2.03 2.30 1d4dA1 PRO 338 HG3 -0.09 0.12 0.07 -0.04 2.03 2.09 1d4dA1 PRO 338 HD2 0.31 0.01 0.16 -0.04 3.68 4.12 1d4dA1 PRO 338 HD3 -0.03 0.25 0.14 -0.04 3.65 3.97 1d4dA1 GLY 339 H -1.07 0.01 -0.35 -0.55 8.43 6.46 1d4dA1 GLY 339 HA2 0.03 0.20 0.55 -0.51 4.01 4.29 1d4dA1 GLY 339 HA3 0.06 -0.10 0.27 -0.51 4.01 3.73 1d4dA1 ALA 340 H -0.38 0.27 -0.33 -0.55 8.40 7.41 1d4dA1 ALA 340 HA 0.05 0.05 0.41 -0.75 4.34 4.09 1d4dA1 ALA 340 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.34 1d4dA1 THR 341 H 0.09 0.33 0.16 -0.55 8.28 8.31 1d4dA1 THR 341 HA 0.00 0.30 0.91 -0.75 4.39 4.85 1d4dA1 THR 341 HB -0.23 -0.04 0.04 -0.04 4.32 4.04 1d4dA1 THR 341 HG23 0.08 0.02 -0.36 -0.04 1.22 0.92 1d4dA1 GLY 342 H 0.11 0.14 0.05 -0.55 8.43 8.18 1d4dA1 GLY 342 HA2 0.10 0.02 0.14 -0.51 4.01 3.76 1d4dA1 GLY 342 HA3 0.02 0.28 0.79 -0.51 4.01 4.59 1d4dA1 ASP 343 H 0.16 0.11 -0.04 -0.55 8.40 8.08 1d4dA1 ASP 343 HA 0.13 0.10 0.31 -0.75 4.63 4.41 1d4dA1 ASP 343 HB2 0.10 -0.15 0.17 -0.04 2.71 2.79 1d4dA1 ASP 343 HB3 0.07 0.14 -0.05 -0.04 2.70 2.81 1d4dA1 GLY 344 H 0.08 0.06 -0.15 -0.55 8.43 7.88 1d4dA1 GLY 344 HA2 0.04 0.07 0.35 -0.51 4.01 3.97 1d4dA1 GLY 344 HA3 0.06 -0.02 0.26 -0.51 4.01 3.80 1d4dA1 LEU 345 H 0.05 0.06 -0.24 -0.55 8.37 7.69 1d4dA1 LEU 345 HA 0.01 0.01 0.21 -0.75 4.35 3.84 1d4dA1 LEU 345 HB2 -0.01 0.10 0.12 -0.04 1.64 1.80 1d4dA1 LEU 345 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 1d4dA1 LEU 345 HG 0.05 -0.02 -0.01 -0.04 1.64 1.63 1d4dA1 LEU 345 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.63 1d4dA1 LEU 345 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1d4dA1 ASP 346 H 0.01 0.47 -0.08 -0.55 8.40 8.26 1d4dA1 ASP 346 HA -0.00 -0.04 0.30 -0.75 4.63 4.13 1d4dA1 ASP 346 HB2 0.05 0.16 0.15 -0.04 2.71 3.02 1d4dA1 ASP 346 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.64 1d4dA1 VAL 347 H 0.02 0.73 -0.03 -0.55 8.24 8.42 1d4dA1 VAL 347 HA 0.00 0.04 0.36 -0.75 4.13 3.78 1d4dA1 VAL 347 HB 0.02 0.09 0.14 -0.04 2.12 2.33 1d4dA1 VAL 347 HG13 0.00 -0.05 -0.21 -0.04 0.97 0.67 1d4dA1 VAL 347 HG23 0.02 0.07 -0.20 -0.04 0.95 0.80 1d4dA1 ALA 348 H 0.01 0.50 -0.05 -0.55 8.40 8.32 1d4dA1 ALA 348 HA -0.01 0.02 0.31 -0.75 4.34 3.90 1d4dA1 ALA 348 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1d4dA1 LEU 349 H -0.01 0.81 -0.02 -0.55 8.37 8.61 1d4dA1 LEU 349 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1d4dA1 LEU 349 HB2 -0.01 0.09 0.09 -0.04 1.64 1.76 1d4dA1 LEU 349 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 1d4dA1 LEU 349 HG -0.01 0.05 -0.13 -0.04 1.64 1.50 1d4dA1 LEU 349 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1d4dA1 LEU 349 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1d4dA1 GLN 350 H -0.01 0.61 -0.16 -0.55 8.47 8.37 1d4dA1 GLN 350 HA -0.01 -0.04 0.26 -0.75 4.36 3.81 1d4dA1 ALA 351 H -0.01 0.33 -0.38 -0.55 8.40 7.79 1d4dA1 ALA 351 HA -0.02 0.03 0.48 -0.75 4.34 4.09 1d4dA1 ALA 351 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1d4dA1 GLY 352 H -0.02 0.72 -0.42 -0.55 8.43 8.17 1d4dA1 GLY 352 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1d4dA1 GLY 352 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.89 1d4dA1 ALA 353 H -0.02 0.32 -0.05 -0.55 8.40 8.10 1d4dA1 ALA 353 HA -0.02 0.19 0.62 -0.75 4.34 4.37 1d4dA1 ALA 353 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 1d4dA1 ALA 354 H -0.02 0.87 0.29 -0.55 8.40 8.99 1d4dA1 ALA 354 HA -0.01 0.06 0.66 -0.75 4.34 4.30 1d4dA1 ALA 354 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 1d4dA1 THR 355 H -0.00 0.23 0.17 -0.55 8.28 8.13 1d4dA1 THR 355 HA -0.00 0.19 0.90 -0.75 4.39 4.72 1d4dA1 THR 355 HB 0.01 -0.06 -0.06 -0.04 4.32 4.17 1d4dA1 THR 355 HG23 -0.00 -0.00 -0.38 -0.04 1.22 0.79 1d4dA1 ARG 356 H 0.01 0.62 0.28 -0.55 8.46 8.83 1d4dA1 ARG 356 HA 0.02 0.12 0.62 -0.75 4.34 4.34 1d4dA1 ARG 356 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1d4dA1 ARG 356 HB3 0.01 0.14 -0.26 -0.04 1.80 1.66 1d4dA1 ARG 356 HG2 0.01 0.13 -0.22 -0.04 1.67 1.55 1d4dA1 ARG 356 HG3 0.03 -0.10 -0.31 -0.04 1.67 1.26 1d4dA1 ARG 356 HD2 0.01 0.07 -0.12 -0.04 3.22 3.13 1d4dA1 ARG 356 HD3 -0.01 0.05 -0.35 -0.04 3.22 2.87 1d4dA1 ASP 357 H 0.05 0.24 0.12 -0.55 8.40 8.26 1d4dA1 ASP 357 HA 0.03 0.04 0.25 -0.75 4.63 4.20 1d4dA1 ASP 357 HB2 0.12 0.04 -0.17 -0.04 2.71 2.67 1d4dA1 ASP 357 HB3 0.40 0.06 0.08 -0.04 2.70 3.19 1d4dA1 LEU 358 H -0.03 0.09 -0.41 -0.55 8.37 7.47 1d4dA1 LEU 358 HA -0.04 0.03 0.10 -0.75 4.35 3.69 1d4dA1 LEU 358 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1d4dA1 LEU 358 HB3 -0.42 0.08 -0.12 -0.04 1.64 1.14 1d4dA1 LEU 358 HG -0.01 -0.03 -0.12 -0.04 1.64 1.44 1d4dA1 LEU 358 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1d4dA1 LEU 358 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.65 1d4dA1 GLN 359 H -0.20 -0.02 -0.30 -0.55 8.47 7.40 1d4dA1 GLN 359 HA -0.42 0.12 0.40 -0.75 4.36 3.71 1d4dA1 GLN 359 HB2 -0.03 0.14 0.04 -0.04 2.15 2.26 1d4dA1 GLN 359 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 1d4dA1 GLN 359 HG2 -0.83 0.07 -0.39 -0.04 2.40 1.21 1d4dA1 GLN 359 HG3 -0.40 0.06 -0.10 -0.04 2.39 1.91 1d4dA1 GLN 359 HE21 -0.14 -0.05 -0.01 -0.04 6.97 6.73 1d4dA1 GLN 359 HE22 -0.30 0.08 -0.03 -0.04 7.69 7.39 1d4dA1 TYR 360 H -0.12 0.29 -0.22 -0.55 8.29 7.69 1d4dA1 TYR 360 HA -0.01 0.12 0.78 -0.75 4.56 4.69 1d4dA1 TYR 360 HB2 -0.00 0.00 0.20 -0.04 3.06 3.22 1d4dA1 TYR 360 HB3 0.00 0.16 0.10 -0.04 2.98 3.21 1d4dA1 TYR 360 HD2 0.01 0.03 0.03 -0.04 7.15 7.17 1d4dA1 TYR 360 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1d4dA1 ILE 361 H 0.05 0.30 0.18 -0.55 8.25 8.23 1d4dA1 ILE 361 HA -0.06 0.03 0.93 -0.75 4.18 4.32 1d4dA1 ILE 361 HB -0.02 0.05 0.14 -0.04 1.89 2.02 1d4dA1 ILE 361 HG12 -0.21 -0.08 -0.16 -0.04 1.49 1.00 1d4dA1 ILE 361 HG13 -0.09 0.10 -0.46 -0.04 1.21 0.72 1d4dA1 ILE 361 HG23 -0.09 -0.03 -0.18 -0.04 0.93 0.59 1d4dA1 ILE 361 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 1d4dA1 GLN 362 H 0.02 0.48 0.35 -0.55 8.47 8.78 1d4dA1 GLN 362 HA 0.05 0.12 0.47 -0.75 4.36 4.24 1d4dA1 GLN 362 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 1d4dA1 GLN 362 HB3 0.15 -0.16 0.21 -0.04 2.02 2.18 1d4dA1 GLN 362 HG2 0.10 -0.03 -0.34 -0.04 2.40 2.09 1d4dA1 GLN 362 HG3 0.01 0.07 -0.04 -0.04 2.39 2.40 1d4dA1 GLN 362 HE21 -0.16 -0.01 -0.06 -0.04 6.97 6.70 1d4dA1 GLN 362 HE22 0.10 -0.08 -0.05 -0.04 7.69 7.62 1d4dA1 ALA 363 H 0.05 0.22 0.21 -0.55 8.40 8.33 1d4dA1 ALA 363 HA 0.11 0.11 0.78 -0.75 4.34 4.59 1d4dA1 ALA 363 HB3 0.11 0.04 -0.10 -0.04 1.41 1.42 1d4dA1 HIS 364 H 0.13 0.70 0.22 -0.55 8.41 8.91 1d4dA1 HIS 364 HA -0.15 0.09 0.73 -0.75 4.63 4.54 1d4dA1 HIS 364 HB2 -0.44 -0.02 0.07 -0.04 3.26 2.83 1d4dA1 HIS 364 HB3 -0.10 0.04 0.02 -0.04 3.20 3.11 1d4dA1 HIS 364 HD2 -0.99 -0.06 -0.02 -0.04 6.97 5.86 1d4dA1 HIS 364 HE1 -0.09 0.17 0.02 -0.04 7.75 7.80 1d4dA1 PRO 365 HA 0.03 0.11 0.26 -0.51 4.44 4.33 1d4dA1 PRO 365 HB2 -0.01 0.09 -0.23 -0.04 2.28 2.08 1d4dA1 PRO 365 HB3 -0.02 0.00 -0.17 -0.04 2.02 1.78 1d4dA1 PRO 365 HG2 -0.14 0.03 0.00 -0.04 2.03 1.88 1d4dA1 PRO 365 HG3 -0.14 0.03 0.05 -0.04 2.03 1.92 1d4dA1 PRO 365 HD2 -0.74 -0.01 0.23 -0.04 3.68 3.11 1d4dA1 PRO 365 HD3 -0.21 0.24 0.27 -0.04 3.65 3.91 1d4dA1 THR 366 H 0.43 0.01 -0.35 -0.55 8.28 7.82 1d4dA1 THR 366 HA 0.03 0.27 0.87 -0.75 4.39 4.81 1d4dA1 THR 366 HB -0.02 0.04 -0.01 -0.04 4.32 4.29 1d4dA1 THR 366 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.93 1d4dA1 TYR 367 H 0.11 0.72 0.07 -0.55 8.29 8.63 1d4dA1 TYR 367 HA -0.16 -0.02 0.76 -0.75 4.56 4.38 1d4dA1 TYR 367 HB2 -0.10 -0.17 -0.12 -0.04 3.06 2.64 1d4dA1 TYR 367 HB3 -0.08 0.40 -0.01 -0.04 2.98 3.25 1d4dA1 TYR 367 HD2 -0.10 -0.07 -0.44 -0.04 7.15 6.50 1d4dA1 TYR 367 HE2 -0.09 0.07 -0.34 -0.04 6.85 6.45 1d4dA1 SER 368 H -0.84 0.71 0.19 -0.55 8.46 7.98 1d4dA1 SER 368 HA -0.26 0.31 0.92 -0.75 4.49 4.71 1d4dA1 SER 368 HB2 -0.29 0.04 -0.00 -0.04 3.95 3.66 1d4dA1 SER 368 HB3 -0.40 0.01 0.20 -0.04 3.93 3.69 1d4dA1 PRO 369 HA 0.05 0.08 0.39 -0.51 4.44 4.45 1d4dA1 PRO 369 HB2 -0.05 0.02 0.07 -0.04 2.28 2.28 1d4dA1 PRO 369 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 1d4dA1 PRO 369 HG2 -0.07 0.07 -0.01 -0.04 2.03 1.98 1d4dA1 PRO 369 HG3 -0.00 0.07 -0.03 -0.04 2.03 2.02 1d4dA1 PRO 369 HD2 -0.12 0.16 0.15 -0.04 3.68 3.82 1d4dA1 PRO 369 HD3 -0.10 0.27 0.20 -0.04 3.65 3.98 1d4dA1 ALA 370 H -0.10 0.13 -0.06 -0.55 8.40 7.83 1d4dA1 ALA 370 HA -0.05 0.09 0.35 -0.75 4.34 3.97 1d4dA1 ALA 370 HB3 -0.05 0.01 0.07 -0.04 1.41 1.41 1d4dA1 GLY 371 H -0.18 -0.02 -0.29 -0.55 8.43 7.39 1d4dA1 GLY 371 HA2 -0.08 0.20 0.70 -0.51 4.01 4.32 1d4dA1 GLY 371 HA3 -0.11 -0.07 0.24 -0.51 4.01 3.56 1d4dA1 GLY 372 H -0.29 0.42 -0.08 -0.55 8.43 7.92 1d4dA1 GLY 372 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 1d4dA1 GLY 372 HA3 -0.12 0.22 0.44 -0.51 4.01 4.05 1d4dA1 VAL 373 H -0.55 0.15 0.01 -0.55 8.24 7.30 1d4dA1 VAL 373 HA -0.07 0.18 0.86 -0.75 4.13 4.36 1d4dA1 VAL 373 HB -0.06 0.03 0.01 -0.04 2.12 2.06 1d4dA1 VAL 373 HG13 -0.13 0.05 -0.18 -0.04 0.97 0.67 1d4dA1 VAL 373 HG23 -0.12 -0.03 -0.21 -0.04 0.95 0.54 1d4dA1 MET 374 H -0.02 0.12 0.15 -0.55 8.47 8.18 1d4dA1 MET 374 HA -0.11 0.07 0.55 -0.75 4.52 4.28 1d4dA1 MET 374 HB2 -0.03 0.03 0.11 -0.04 2.15 2.21 1d4dA1 MET 374 HB3 -0.09 -0.03 0.05 -0.04 2.03 1.92 1d4dA1 MET 374 HG2 -0.63 0.13 -0.18 -0.04 2.63 1.90 1d4dA1 MET 374 HG3 -0.98 -0.01 -0.06 -0.04 2.56 1.47 1d4dA1 MET 374 HE3 -0.03 -0.03 -0.14 -0.04 2.10 1.86 1d4dA1 ILE 375 H -0.26 0.75 0.30 -0.55 8.25 8.50 1d4dA1 ILE 375 HA -0.37 0.14 0.77 -0.75 4.18 3.97 1d4dA1 ILE 375 HB -1.13 -0.00 0.10 -0.04 1.89 0.82 1d4dA1 ILE 375 HG12 -0.20 0.03 -0.08 -0.04 1.49 1.20 1d4dA1 ILE 375 HG13 -0.17 -0.00 -0.30 -0.04 1.21 0.69 1d4dA1 ILE 375 HG23 -0.36 0.06 -0.20 -0.04 0.93 0.39 1d4dA1 ILE 375 HD13 -0.32 -0.02 -0.10 -0.04 0.88 0.40 1d4dA1 THR 376 H 0.12 0.17 -0.01 -0.55 8.28 8.02 1d4dA1 THR 376 HA 0.03 -0.01 0.41 -0.75 4.39 4.06 1d4dA1 THR 376 HB 0.08 0.08 0.06 -0.04 4.32 4.50 1d4dA1 THR 376 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.19 1d4dA1 GLU 377 H 0.10 0.07 0.22 -0.55 8.60 8.45 1d4dA1 GLU 377 HA 0.02 0.16 0.35 -0.75 4.29 4.07 1d4dA1 GLU 377 HB2 0.01 0.03 0.21 -0.04 2.09 2.29 1d4dA1 GLU 377 HB3 0.03 -0.07 0.21 -0.04 1.99 2.11 1d4dA1 GLU 377 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.32 1d4dA1 GLU 377 HG3 -0.04 0.13 0.16 -0.04 2.34 2.55 1d4dA1 ALA 378 H 0.01 -0.03 -0.33 -0.55 8.40 7.51 1d4dA1 ALA 378 HA -0.02 0.13 0.39 -0.75 4.34 4.09 1d4dA1 ALA 378 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.37 1d4dA1 VAL 379 H -0.03 0.40 -0.32 -0.55 8.24 7.73 1d4dA1 VAL 379 HA -0.16 0.11 0.37 -0.75 4.13 3.69 1d4dA1 VAL 379 HB -0.09 0.14 0.02 -0.04 2.12 2.14 1d4dA1 VAL 379 HG13 -0.35 0.01 -0.18 -0.04 0.97 0.40 1d4dA1 VAL 379 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.74 1d4dA1 ARG 380 H -0.04 0.20 -0.23 -0.55 8.46 7.84 1d4dA1 ARG 380 HA -0.03 0.09 0.37 -0.75 4.34 4.02 1d4dA1 ARG 380 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 1d4dA1 ARG 380 HB3 -0.03 0.01 -0.13 -0.04 1.80 1.61 1d4dA1 ARG 380 HG2 -0.05 0.11 -0.19 -0.04 1.67 1.51 1d4dA1 ARG 380 HG3 -0.03 -0.09 -0.15 -0.04 1.67 1.37 1d4dA1 ARG 380 HD2 -0.06 0.32 0.01 -0.04 3.22 3.45 1d4dA1 ARG 380 HD3 -0.06 -0.07 -0.09 -0.04 3.22 2.96 1d4dA1 GLY 381 H -0.02 0.37 -0.04 -0.55 8.43 8.19 1d4dA1 GLY 381 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.84 1d4dA1 GLY 381 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 1d4dA1 ASN 382 H -0.03 0.72 -0.11 -0.55 8.53 8.56 1d4dA1 ASN 382 HA -0.00 0.06 0.52 -0.75 4.76 4.59 1d4dA1 ASN 382 HB2 -0.06 0.04 0.07 -0.04 2.88 2.89 1d4dA1 ASN 382 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1d4dA1 ASN 382 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1d4dA1 ASN 382 HD22 -0.05 0.09 -0.21 -0.04 7.74 7.53 1d4dA1 GLY 383 H 0.02 0.59 -0.51 -0.55 8.43 7.97 1d4dA1 GLY 383 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 1d4dA1 GLY 383 HA3 0.08 0.06 0.87 -0.51 4.01 4.51 1d4dA1 ALA 384 H 0.00 0.39 0.08 -0.55 8.40 8.32 1d4dA1 ALA 384 HA 0.09 0.08 0.55 -0.75 4.34 4.31 1d4dA1 ALA 384 HB3 0.03 -0.05 -0.20 -0.04 1.41 1.14 1d4dA1 ILE 385 H -0.05 0.36 0.37 -0.55 8.25 8.38 1d4dA1 ILE 385 HA -0.21 0.10 0.81 -0.75 4.18 4.13 1d4dA1 ILE 385 HB -0.32 -0.07 0.16 -0.04 1.89 1.62 1d4dA1 ILE 385 HG12 -0.16 0.08 0.10 -0.04 1.49 1.48 1d4dA1 ILE 385 HG13 -0.09 -0.04 -0.15 -0.04 1.21 0.89 1d4dA1 ILE 385 HG23 -1.13 0.04 -0.03 -0.04 0.93 -0.24 1d4dA1 ILE 385 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 1d4dA1 VAL 386 H -0.20 0.13 0.21 -0.55 8.24 7.83 1d4dA1 VAL 386 HA -0.00 0.34 1.03 -0.75 4.13 4.74 1d4dA1 VAL 386 HB -0.33 -0.10 -0.01 -0.04 2.12 1.64 1d4dA1 VAL 386 HG13 0.10 0.01 -0.26 -0.04 0.97 0.78 1d4dA1 VAL 386 HG23 -0.06 -0.00 -0.22 -0.04 0.95 0.63 1d4dA1 VAL 387 H 0.16 0.57 0.28 -0.55 8.24 8.70 1d4dA1 VAL 387 HA 0.19 0.25 0.74 -0.75 4.13 4.56 1d4dA1 VAL 387 HB 0.09 0.05 -0.17 -0.04 2.12 2.05 1d4dA1 VAL 387 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.80 1d4dA1 VAL 387 HG23 0.04 -0.03 -0.41 -0.04 0.95 0.52 1d4dA1 ASN 388 H 0.30 0.65 0.27 -0.55 8.53 9.20 1d4dA1 ASN 388 HA 0.13 0.25 0.81 -0.75 4.76 5.20 1d4dA1 ASN 388 HB2 -0.07 -0.06 0.25 -0.04 2.88 2.95 1d4dA1 ASN 388 HB3 -0.27 0.12 0.12 -0.04 2.79 2.72 1d4dA1 ASN 388 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 1d4dA1 ASN 388 HD22 -0.07 0.09 0.03 -0.04 7.74 7.75 1d4dA1 ARG 389 H 0.06 0.28 0.20 -0.55 8.46 8.45 1d4dA1 ARG 389 HA 0.16 0.16 0.29 -0.75 4.34 4.20 1d4dA1 ARG 389 HB2 0.03 0.04 0.23 -0.04 1.90 2.16 1d4dA1 ARG 389 HB3 0.03 -0.04 -0.03 -0.04 1.80 1.73 1d4dA1 ARG 389 HG2 0.10 0.06 0.08 -0.04 1.67 1.87 1d4dA1 ARG 389 HG3 0.18 0.02 0.04 -0.04 1.67 1.87 1d4dA1 ARG 389 HD2 0.01 0.32 -0.10 -0.04 3.22 3.41 1d4dA1 ARG 389 HD3 0.02 -0.10 -0.04 -0.04 3.22 3.06 1d4dA1 GLU 390 H 0.04 -0.04 -0.37 -0.55 8.60 7.68 1d4dA1 GLU 390 HA 0.01 0.18 0.75 -0.75 4.29 4.48 1d4dA1 GLY 391 H 0.06 0.36 -0.10 -0.55 8.43 8.20 1d4dA1 GLY 391 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1d4dA1 GLY 391 HA3 0.00 0.13 0.77 -0.51 4.01 4.41 1d4dA1 ASN 392 H 0.10 -0.02 0.06 -0.55 8.53 8.13 1d4dA1 ASN 392 HA 0.10 0.25 1.07 -0.75 4.76 5.42 1d4dA1 ASN 392 HB2 0.10 -0.06 -0.11 -0.04 2.88 2.77 1d4dA1 ASN 392 HB3 0.17 0.13 -0.06 -0.04 2.79 2.98 1d4dA1 ASN 392 HD21 0.12 -0.01 0.01 -0.04 7.03 7.11 1d4dA1 ASN 392 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.77 1d4dA1 ARG 393 H 0.17 0.12 0.20 -0.55 8.46 8.40 1d4dA1 ARG 393 HA -0.01 0.30 0.72 -0.75 4.34 4.60 1d4dA1 ARG 393 HB2 0.33 -0.00 0.13 -0.04 1.90 2.32 1d4dA1 ARG 393 HB3 0.15 -0.08 0.14 -0.04 1.80 1.97 1d4dA1 ARG 393 HG2 -0.05 0.11 0.17 -0.04 1.67 1.86 1d4dA1 ARG 393 HG3 0.08 -0.02 0.06 -0.04 1.67 1.75 1d4dA1 ARG 393 HD2 0.15 0.06 0.04 -0.04 3.22 3.42 1d4dA1 ARG 393 HD3 0.36 -0.03 0.04 -0.04 3.22 3.55 1d4dA1 PHE 394 H -0.68 0.04 0.24 -0.55 8.34 7.38 1d4dA1 PHE 394 HA -0.28 0.14 0.48 -0.75 4.62 4.21 1d4dA1 PHE 394 HB2 -0.11 0.03 0.17 -0.04 3.15 3.19 1d4dA1 PHE 394 HB3 -0.03 0.07 -0.09 -0.04 3.06 2.97 1d4dA1 PHE 394 HD2 -0.08 0.02 -0.23 -0.04 7.28 6.95 1d4dA1 PHE 394 HE2 -0.04 -0.06 -0.46 -0.04 7.38 6.78 1d4dA1 PHE 394 HZ -0.05 -0.00 -0.24 -0.04 7.32 6.99 1d4dA1 MET 395 H -1.13 0.14 0.22 -0.55 8.47 7.15 1d4dA1 MET 395 HA -0.67 0.15 0.53 -0.75 4.52 3.78 1d4dA1 MET 395 HB2 -0.23 -0.02 -0.02 -0.04 2.15 1.83 1d4dA1 MET 395 HB3 -0.26 0.27 -0.13 -0.04 2.03 1.87 1d4dA1 MET 395 HG2 -1.20 -0.01 -0.32 -0.04 2.63 1.07 1d4dA1 MET 395 HG3 -0.53 -0.10 -0.31 -0.04 2.56 1.58 1d4dA1 MET 395 HE3 0.21 0.05 -0.08 -0.04 2.10 2.23 1d4dA1 ASN 396 H -0.10 0.23 0.12 -0.55 8.53 8.23 1d4dA1 ASN 396 HA 0.03 0.08 0.80 -0.75 4.76 4.91 1d4dA1 ASN 396 HB2 0.09 0.25 0.04 -0.04 2.88 3.22 1d4dA1 ASN 396 HB3 0.03 0.01 0.20 -0.04 2.79 2.99 1d4dA1 ASN 396 HD21 0.01 0.04 -0.16 -0.04 7.03 6.88 1d4dA1 ASN 396 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 1d4dA1 GLU 397 H -0.07 0.29 0.10 -0.55 8.60 8.37 1d4dA1 GLU 397 HA -0.14 0.03 0.17 -0.75 4.29 3.60 1d4dA1 GLU 397 HB2 -0.05 0.11 0.10 -0.04 2.09 2.21 1d4dA1 GLU 397 HB3 -0.08 0.02 -0.01 -0.04 1.99 1.88 1d4dA1 GLU 397 HG2 -0.15 0.01 -0.07 -0.04 2.34 2.09 1d4dA1 GLU 397 HG3 -0.24 -0.04 -0.01 -0.04 2.34 2.01 1d4dA1 ILE 398 H -0.01 0.06 -0.32 -0.55 8.25 7.42 1d4dA1 ILE 398 HA -0.03 0.20 0.92 -0.75 4.18 4.51 1d4dA1 ILE 398 HB -0.01 -0.08 0.19 -0.04 1.89 1.95 1d4dA1 ILE 398 HG12 0.03 0.10 0.01 -0.04 1.49 1.59 1d4dA1 ILE 398 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 1d4dA1 ILE 398 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1d4dA1 ILE 398 HD13 0.02 -0.04 0.04 -0.04 0.88 0.86 1d4dA1 THR 399 H -0.04 0.56 -0.23 -0.55 8.28 8.02 1d4dA1 THR 399 HA -0.02 0.09 0.52 -0.75 4.39 4.23 1d4dA1 THR 399 HB -0.02 0.03 0.16 -0.04 4.32 4.45 1d4dA1 THR 399 HG23 -0.04 0.08 -0.08 -0.04 1.22 1.14 1d4dA1 THR 400 H -0.02 0.11 0.17 -0.55 8.28 7.99 1d4dA1 THR 400 HA -0.04 0.10 0.45 -0.75 4.39 4.14 1d4dA1 THR 400 HB -0.03 0.05 0.13 -0.04 4.32 4.43 1d4dA1 THR 400 HG23 -0.02 0.05 0.12 -0.04 1.22 1.33 1d4dA1 ARG 401 H -0.07 0.18 0.18 -0.55 8.46 8.19 1d4dA1 ARG 401 HA -0.11 0.13 0.33 -0.75 4.34 3.94 1d4dA1 ARG 401 HB2 -0.07 0.03 -0.03 -0.04 1.90 1.79 1d4dA1 ARG 401 HB3 -0.18 0.07 0.17 -0.04 1.80 1.82 1d4dA1 ARG 401 HG2 -0.10 -0.06 0.20 -0.04 1.67 1.68 1d4dA1 ARG 401 HG3 -0.10 0.03 0.06 -0.04 1.67 1.62 1d4dA1 ARG 401 HD2 -0.34 0.03 0.11 -0.04 3.22 2.98 1d4dA1 ARG 401 HD3 -0.18 0.00 0.09 -0.04 3.22 3.09 1d4dA1 ASP 402 H -0.03 0.08 -0.10 -0.55 8.40 7.81 1d4dA1 ASP 402 HA 0.01 0.11 0.57 -0.75 4.63 4.57 1d4dA1 ASP 402 HB2 0.01 0.08 0.04 -0.04 2.71 2.81 1d4dA1 ASP 402 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 1d4dA1 LYS 403 H -0.01 0.05 -0.20 -0.55 8.42 7.71 1d4dA1 LYS 403 HA 0.01 0.09 0.31 -0.75 4.32 3.98 1d4dA1 LYS 403 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1d4dA1 LYS 403 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1d4dA1 LYS 403 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1d4dA1 LYS 403 HG3 0.00 -0.10 0.04 -0.04 1.46 1.36 1d4dA1 LYS 403 HD2 -0.00 -0.13 0.10 -0.04 1.69 1.62 1d4dA1 LYS 403 HD3 0.01 0.06 0.05 -0.04 1.68 1.75 1d4dA1 LYS 403 HE2 0.00 0.01 0.03 -0.04 2.99 2.98 1d4dA1 LYS 403 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.99 1d4dA1 ALA 404 H -0.03 0.49 -0.20 -0.55 8.40 8.12 1d4dA1 ALA 404 HA -0.01 0.03 0.34 -0.75 4.34 3.94 1d4dA1 ALA 404 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 1d4dA1 SER 405 H -0.00 0.75 -0.07 -0.55 8.46 8.59 1d4dA1 SER 405 HA 0.04 0.02 0.30 -0.75 4.49 4.09 1d4dA1 SER 405 HB2 0.04 0.04 0.18 -0.04 3.95 4.17 1d4dA1 SER 405 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.91 1d4dA1 ALA 406 H 0.03 0.52 -0.10 -0.55 8.40 8.30 1d4dA1 ALA 406 HA 0.05 0.01 0.46 -0.75 4.34 4.10 1d4dA1 ALA 406 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1d4dA1 ALA 407 H 0.05 0.53 -0.07 -0.55 8.40 8.36 1d4dA1 ALA 407 HA 0.05 0.01 0.32 -0.75 4.34 3.96 1d4dA1 ALA 407 HB3 0.18 0.01 0.07 -0.04 1.41 1.62 1d4dA1 ILE 408 H 0.10 0.46 -0.22 -0.55 8.25 8.05 1d4dA1 ILE 408 HA -0.11 -0.01 0.26 -0.75 4.18 3.57 1d4dA1 ILE 408 HB 0.04 0.09 0.04 -0.04 1.89 2.02 1d4dA1 ILE 408 HG12 0.28 -0.09 -0.17 -0.04 1.49 1.48 1d4dA1 ILE 408 HG13 0.31 -0.05 -0.11 -0.04 1.21 1.32 1d4dA1 ILE 408 HG23 -0.02 0.04 -0.31 -0.04 0.93 0.60 1d4dA1 ILE 408 HD13 0.05 0.00 -0.18 -0.04 0.88 0.72 1d4dA1 LEU 409 H 0.02 0.51 -0.11 -0.55 8.37 8.25 1d4dA1 LEU 409 HA -0.01 0.09 0.57 -0.75 4.35 4.24 1d4dA1 LEU 409 HB2 0.05 0.11 0.26 -0.04 1.64 2.02 1d4dA1 LEU 409 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 1d4dA1 LEU 409 HG 0.13 -0.01 0.01 -0.04 1.64 1.73 1d4dA1 LEU 409 HD13 0.24 -0.04 -0.02 -0.04 0.93 1.07 1d4dA1 LEU 409 HD23 0.04 0.02 0.08 -0.04 0.89 0.98 1d4dA1 GLN 410 H -0.02 0.51 -0.17 -0.55 8.47 8.25 1d4dA1 GLN 410 HA -0.03 0.02 0.35 -0.75 4.36 3.95 1d4dA1 GLN 411 H -0.12 0.54 -0.71 -0.55 8.47 7.63 1d4dA1 GLN 411 HA -0.17 0.18 1.23 -0.75 4.36 4.84 1d4dA1 GLN 411 HB2 -0.29 0.22 -0.04 -0.04 2.15 2.00 1d4dA1 GLN 411 HB3 -0.33 -0.24 0.09 -0.04 2.02 1.50 1d4dA1 GLN 411 HG2 -0.56 0.38 -0.02 -0.04 2.40 2.16 1d4dA1 GLN 411 HG3 -1.38 -0.12 -0.07 -0.04 2.39 0.78 1d4dA1 GLN 411 HE21 -0.18 -0.08 -0.01 -0.04 6.97 6.65 1d4dA1 GLN 411 HE22 -0.34 0.32 -0.08 -0.04 7.69 7.56 1d4dA1 LYS 412 H -0.12 0.07 0.18 -0.55 8.42 8.00 1d4dA1 LYS 412 HA -0.04 0.00 0.31 -0.75 4.32 3.84 1d4dA1 LYS 412 HB2 -0.04 -0.12 0.27 -0.04 1.87 1.94 1d4dA1 LYS 412 HB3 -0.02 0.06 0.13 -0.04 1.79 1.93 1d4dA1 LYS 412 HG2 -0.02 0.01 0.08 -0.04 1.46 1.49 1d4dA1 LYS 412 HG3 -0.03 0.05 0.12 -0.04 1.46 1.56 1d4dA1 LYS 412 HD2 -0.10 -0.00 0.24 -0.04 1.69 1.79 1d4dA1 LYS 412 HD3 -0.06 -0.15 0.14 -0.04 1.68 1.57 1d4dA1 LYS 412 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 1d4dA1 LYS 412 HE3 -0.03 0.06 0.08 -0.04 2.99 3.06 1d4dA1 GLY 413 H -0.04 0.09 0.27 -0.55 8.43 8.21 1d4dA1 GLY 413 HA2 -0.03 -0.03 0.40 -0.51 4.01 3.85 1d4dA1 GLY 413 HA3 -0.03 0.05 0.43 -0.51 4.01 3.96 1d4dA1 GLU 414 H -0.07 0.99 0.12 -0.55 8.60 9.10 1d4dA1 GLU 414 HA -0.07 0.21 0.51 -0.75 4.29 4.19 1d4dA1 GLU 414 HB2 -0.05 0.07 -0.44 -0.04 2.09 1.64 1d4dA1 GLU 414 HB3 -0.08 -0.06 0.22 -0.04 1.99 2.04 1d4dA1 GLU 414 HG2 -0.02 -0.07 0.10 -0.04 2.34 2.31 1d4dA1 GLU 414 HG3 -0.02 0.17 0.25 -0.04 2.34 2.69 1d4dA1 SER 415 H -0.10 0.17 -0.23 -0.55 8.46 7.75 1d4dA1 SER 415 HA -0.11 0.16 0.82 -0.75 4.49 4.61 1d4dA1 SER 415 HB2 -0.21 -0.02 0.21 -0.04 3.95 3.89 1d4dA1 SER 415 HB3 -0.12 0.02 0.00 -0.04 3.93 3.79 1d4dA1 ALA 416 H -0.19 0.53 0.42 -0.55 8.40 8.61 1d4dA1 ALA 416 HA -0.07 0.10 0.57 -0.75 4.34 4.19 1d4dA1 ALA 416 HB3 0.17 0.00 -0.10 -0.04 1.41 1.44 1d4dA1 TYR 417 H 0.21 0.43 0.26 -0.55 8.29 8.64 1d4dA1 TYR 417 HA 0.03 0.27 1.09 -0.75 4.56 5.19 1d4dA1 TYR 417 HB2 0.03 -0.00 0.04 -0.04 3.06 3.09 1d4dA1 TYR 417 HB3 0.02 0.02 -0.14 -0.04 2.98 2.83 1d4dA1 TYR 417 HD2 0.01 -0.02 -0.30 -0.04 7.15 6.79 1d4dA1 TYR 417 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 1d4dA1 LEU 418 H 0.09 0.64 0.27 -0.55 8.37 8.83 1d4dA1 LEU 418 HA 0.09 0.13 0.71 -0.75 4.35 4.52 1d4dA1 LEU 418 HB2 0.14 0.04 0.14 -0.04 1.64 1.92 1d4dA1 LEU 418 HB3 0.25 -0.02 -0.08 -0.04 1.64 1.75 1d4dA1 LEU 418 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1d4dA1 LEU 418 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1d4dA1 LEU 418 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 1d4dA1 VAL 419 H 0.11 0.56 0.25 -0.55 8.24 8.61 1d4dA1 VAL 419 HA 0.01 0.35 0.92 -0.75 4.13 4.66 1d4dA1 VAL 419 HB 0.02 -0.04 0.03 -0.04 2.12 2.09 1d4dA1 VAL 419 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1d4dA1 VAL 419 HG23 0.03 0.01 -0.28 -0.04 0.95 0.66 1d4dA1 PHE 420 H -0.32 0.66 0.26 -0.55 8.34 8.38 1d4dA1 PHE 420 HA 0.08 0.20 0.78 -0.75 4.62 4.92 1d4dA1 PHE 420 HB2 0.06 -0.13 0.08 -0.04 3.15 3.11 1d4dA1 PHE 420 HB3 0.04 0.06 -0.14 -0.04 3.06 2.97 1d4dA1 PHE 420 HD2 0.04 0.02 -0.30 -0.04 7.28 7.01 1d4dA1 PHE 420 HE2 -0.18 0.01 -0.23 -0.04 7.38 6.94 1d4dA1 PHE 420 HZ -0.03 0.02 -0.19 -0.04 7.32 7.07 1d4dA1 ASP 421 H 0.35 0.10 0.12 -0.55 8.40 8.42 1d4dA1 ASP 421 HA 0.05 0.23 0.72 -0.75 4.63 4.87 1d4dA1 ASP 421 HB2 0.17 0.13 0.08 -0.04 2.71 3.05 1d4dA1 ASP 421 HB3 0.12 -0.35 -0.09 -0.04 2.70 2.33 1d4dA1 ASP 422 H -0.11 0.64 0.31 -0.55 8.40 8.69 1d4dA1 ASP 422 HA 0.32 0.08 0.31 -0.75 4.63 4.58 1d4dA1 ASP 422 HB2 -0.05 0.18 -0.14 -0.04 2.71 2.66 1d4dA1 ASP 422 HB3 -0.02 -0.03 -0.09 -0.04 2.70 2.51 1d4dA1 SER 423 H 0.02 -0.03 -0.00 -0.55 8.46 7.90 1d4dA1 SER 423 HA 0.02 0.14 0.57 -0.75 4.49 4.47 1d4dA1 SER 423 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1d4dA1 SER 423 HB3 0.04 -0.07 0.01 -0.04 3.93 3.87 1d4dA1 ILE 424 H 0.13 -0.13 -0.31 -0.55 8.25 7.38 1d4dA1 ILE 424 HA 0.03 0.22 0.45 -0.75 4.18 4.12 1d4dA1 ILE 424 HB 0.23 -0.04 -0.00 -0.04 1.89 2.04 1d4dA1 ILE 424 HG12 0.18 -0.30 0.05 -0.04 1.49 1.39 1d4dA1 ILE 424 HG13 0.19 0.05 -0.10 -0.04 1.21 1.30 1d4dA1 ILE 424 HG23 -0.07 0.06 -0.19 -0.04 0.93 0.69 1d4dA1 ILE 424 HD13 0.08 0.10 -0.09 -0.04 0.88 0.94 1d4dA1 ARG 425 H 0.15 0.31 -0.17 -0.55 8.46 8.19 1d4dA1 ARG 425 HA -0.12 -0.06 0.23 -0.75 4.34 3.64 1d4dA1 ARG 425 HB2 -0.08 0.08 0.06 -0.04 1.90 1.91 1d4dA1 ARG 425 HB3 -0.04 0.03 0.08 -0.04 1.80 1.83 1d4dA1 ARG 425 HG2 -0.15 -0.07 -0.13 -0.04 1.67 1.28 1d4dA1 ARG 425 HG3 -0.43 -0.01 -0.11 -0.04 1.67 1.08 1d4dA1 ARG 425 HD2 -0.08 0.04 -0.11 -0.04 3.22 3.02 1d4dA1 ARG 425 HD3 -0.12 -0.06 -0.18 -0.04 3.22 2.82 1d4dA1 LYS 426 H 0.00 0.46 -0.13 -0.55 8.42 8.19 1d4dA1 LYS 426 HA -0.04 -0.08 0.31 -0.75 4.32 3.77 1d4dA1 SER 427 H -0.04 0.01 0.10 -0.55 8.46 7.99 1d4dA1 SER 427 HA -0.03 -0.10 0.36 -0.75 4.49 3.96 1d4dA1 SER 427 HB2 -0.02 -0.18 0.14 -0.04 3.95 3.85 1d4dA1 SER 427 HB3 -0.02 0.52 0.31 -0.04 3.93 4.71 1d4dA1 LEU 428 H -0.08 0.82 -0.23 -0.55 8.37 8.34 1d4dA1 LEU 428 HA -0.07 0.16 0.82 -0.75 4.35 4.50 1d4dA1 LEU 428 HB2 -0.08 0.12 -0.06 -0.04 1.64 1.58 1d4dA1 LEU 428 HB3 -0.13 0.04 0.10 -0.04 1.64 1.61 1d4dA1 LEU 428 HG -0.10 -0.22 -0.13 -0.04 1.64 1.16 1d4dA1 LEU 428 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1d4dA1 LEU 428 HD23 -0.08 -0.02 -0.24 -0.04 0.89 0.51 1d4dA1 LYS 429 H -0.08 0.42 0.08 -0.55 8.42 8.28 1d4dA1 LYS 429 HA -0.12 0.04 0.22 -0.75 4.32 3.71 1d4dA1 ALA 430 H -0.14 0.34 -0.21 -0.55 8.40 7.84 1d4dA1 ALA 430 HA -0.25 -0.01 0.40 -0.75 4.34 3.72 1d4dA1 ALA 430 HB3 -0.19 0.01 0.04 -0.04 1.41 1.22 1d4dA1 ILE 431 H -0.22 0.55 -0.19 -0.55 8.25 7.83 1d4dA1 ILE 431 HA -0.23 -0.07 0.38 -0.75 4.18 3.51 1d4dA1 ILE 431 HB -0.17 0.19 0.08 -0.04 1.89 1.95 1d4dA1 ILE 431 HG12 -0.20 -0.09 -0.04 -0.04 1.49 1.11 1d4dA1 ILE 431 HG13 -0.16 -0.13 0.04 -0.04 1.21 0.92 1d4dA1 ILE 431 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1d4dA1 ILE 431 HD13 -0.31 0.03 -0.06 -0.04 0.88 0.50 1d4dA1 GLU 432 H -0.23 0.45 -0.25 -0.55 8.60 8.03 1d4dA1 GLU 432 HA -0.29 0.01 0.35 -0.75 4.29 3.59 1d4dA1 GLU 432 HB2 -0.24 0.06 0.10 -0.04 2.09 1.97 1d4dA1 GLU 432 HB3 -0.38 -0.00 0.05 -0.04 1.99 1.62 1d4dA1 GLU 432 HG2 -0.15 0.06 0.06 -0.04 2.34 2.27 1d4dA1 GLU 432 HG3 -0.12 -0.01 0.00 -0.04 2.34 2.17 1d4dA1 GLY 433 H -0.34 0.33 -0.15 -0.55 8.43 7.73 1d4dA1 GLY 433 HA2 -0.07 0.03 0.37 -0.51 4.01 3.84 1d4dA1 GLY 433 HA3 -0.22 0.03 0.33 -0.51 4.01 3.64 1d4dA1 TYR 434 H -0.54 0.28 -0.13 -0.55 8.29 7.36 1d4dA1 TYR 434 HA 0.01 0.03 0.28 -0.75 4.56 4.14 1d4dA1 TYR 434 HB2 -0.01 0.07 0.03 -0.04 3.06 3.11 1d4dA1 TYR 434 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 1d4dA1 TYR 434 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.00 1d4dA1 TYR 434 HE2 -0.09 -0.00 -0.07 -0.04 6.85 6.64 1d4dA1 VAL 435 H -0.03 0.54 -0.21 -0.55 8.24 7.98 1d4dA1 VAL 435 HA 0.08 -0.05 0.41 -0.75 4.13 3.83 1d4dA1 VAL 435 HB -0.16 0.14 0.18 -0.04 2.12 2.24 1d4dA1 VAL 435 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1d4dA1 VAL 435 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.85 1d4dA1 HIS 436 H -0.07 0.68 -0.02 -0.55 8.41 8.46 1d4dA1 HIS 436 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 1d4dA1 HIS 436 HB2 0.01 0.07 0.23 -0.04 3.26 3.53 1d4dA1 HIS 436 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 1d4dA1 HIS 436 HD2 -0.02 -0.08 -0.08 -0.04 6.97 6.75 1d4dA1 HIS 436 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1d4dA1 LEU 437 H 0.15 0.37 -0.34 -0.55 8.37 8.00 1d4dA1 LEU 437 HA 0.16 0.10 0.68 -0.75 4.35 4.54 1d4dA1 LEU 437 HB2 0.15 -0.03 0.07 -0.04 1.64 1.78 1d4dA1 LEU 437 HB3 0.14 -0.02 0.12 -0.04 1.64 1.84 1d4dA1 LEU 437 HG 0.18 0.23 -0.03 -0.04 1.64 1.97 1d4dA1 LEU 437 HD13 0.23 -0.05 -0.13 -0.04 0.93 0.94 1d4dA1 LEU 437 HD23 0.22 -0.00 -0.05 -0.04 0.89 1.01 1d4dA1 ASN 438 H 0.11 0.57 -0.20 -0.55 8.53 8.45 1d4dA1 ASN 438 HA 0.07 0.00 0.36 -0.75 4.76 4.43 1d4dA1 ASN 438 HB2 0.07 0.06 -0.92 -0.04 2.88 2.05 1d4dA1 ASN 438 HB3 0.04 0.00 0.28 -0.04 2.79 3.08 1d4dA1 ASN 438 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 1d4dA1 ASN 438 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 1d4dA1 ILE 439 H 0.08 0.28 -0.14 -0.55 8.25 7.92 1d4dA1 ILE 439 HA 0.03 0.26 0.94 -0.75 4.18 4.65 1d4dA1 ILE 439 HB -0.02 -0.10 0.08 -0.04 1.89 1.81 1d4dA1 ILE 439 HG12 0.08 0.06 -0.07 -0.04 1.49 1.52 1d4dA1 ILE 439 HG13 0.10 0.07 -0.10 -0.04 1.21 1.23 1d4dA1 ILE 439 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 1d4dA1 ILE 439 HD13 -0.04 -0.05 -0.07 -0.04 0.88 0.68 1d4dA1 VAL 440 H 0.09 0.12 -0.11 -0.55 8.24 7.78 1d4dA1 VAL 440 HA 0.10 0.22 0.89 -0.75 4.13 4.59 1d4dA1 VAL 440 HB 0.13 -0.01 0.01 -0.04 2.12 2.21 1d4dA1 VAL 440 HG13 0.19 -0.00 -0.26 -0.04 0.97 0.86 1d4dA1 VAL 440 HG23 0.18 -0.01 -0.29 -0.04 0.95 0.79 1d4dA1 LYS 441 H 0.07 0.74 0.36 -0.55 8.42 9.04 1d4dA1 LYS 441 HA 0.04 0.12 0.61 -0.75 4.32 4.33 1d4dA1 LYS 441 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 1d4dA1 LYS 441 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1d4dA1 LYS 441 HG2 0.06 0.04 -0.05 -0.04 1.46 1.48 1d4dA1 LYS 441 HG3 0.02 0.03 -0.16 -0.04 1.46 1.31 1d4dA1 LYS 441 HD2 0.04 0.01 -0.33 -0.04 1.69 1.36 1d4dA1 LYS 441 HD3 0.04 0.05 -0.20 -0.04 1.68 1.53 1d4dA1 LYS 441 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 1d4dA1 LYS 441 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1d4dA1 GLU 442 H -0.01 0.21 0.18 -0.55 8.60 8.44 1d4dA1 GLU 442 HA -0.19 0.27 0.98 -0.75 4.29 4.61 1d4dA1 GLU 442 HB2 0.04 0.09 -0.10 -0.04 2.09 2.08 1d4dA1 GLU 442 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1d4dA1 GLU 442 HG2 -0.10 -0.09 -0.20 -0.04 2.34 1.91 1d4dA1 GLU 442 HG3 -0.31 0.03 -0.10 -0.04 2.34 1.92 1d4dA1 GLY 443 H -0.22 0.87 0.31 -0.55 8.43 8.84 1d4dA1 GLY 443 HA2 -0.06 0.14 0.79 -0.51 4.01 4.38 1d4dA1 GLY 443 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.67 1d4dA1 LYS 444 H -0.03 0.19 0.16 -0.55 8.42 8.20 1d4dA1 LYS 444 HA -0.02 0.11 0.46 -0.75 4.32 4.11 1d4dA1 THR 445 H 0.01 0.06 -0.05 -0.55 8.28 7.75 1d4dA1 THR 445 HA 0.14 0.28 0.66 -0.75 4.39 4.70 1d4dA1 THR 445 HB -0.09 -0.09 0.07 -0.04 4.32 4.18 1d4dA1 THR 445 HG23 0.02 0.06 -0.11 -0.04 1.22 1.15 1d4dA1 ILE 446 H -0.44 0.27 0.10 -0.55 8.25 7.63 1d4dA1 ILE 446 HA -0.32 0.12 0.27 -0.75 4.18 3.50 1d4dA1 ILE 446 HB -0.43 0.02 0.13 -0.04 1.89 1.57 1d4dA1 ILE 446 HG12 -0.31 0.09 -0.08 -0.04 1.49 1.15 1d4dA1 ILE 446 HG13 -0.63 -0.05 -0.09 -0.04 1.21 0.39 1d4dA1 ILE 446 HG23 -0.18 0.02 -0.19 -0.04 0.93 0.55 1d4dA1 ILE 446 HD13 -0.92 0.03 -0.04 -0.04 0.88 -0.10 1d4dA1 GLU 447 H -0.14 0.10 -0.13 -0.55 8.60 7.89 1d4dA1 GLU 447 HA -0.09 0.06 0.27 -0.75 4.29 3.78 1d4dA1 GLU 448 H -0.07 -0.03 -0.44 -0.55 8.60 7.51 1d4dA1 GLU 448 HA -0.05 0.12 0.55 -0.75 4.29 4.16 1d4dA1 LEU 449 H -0.09 0.51 -0.04 -0.55 8.37 8.20 1d4dA1 LEU 449 HA -0.08 0.05 0.10 -0.75 4.35 3.66 1d4dA1 LEU 449 HB2 -0.09 -0.04 -0.02 -0.04 1.64 1.45 1d4dA1 LEU 449 HB3 -0.12 0.08 0.02 -0.04 1.64 1.57 1d4dA1 LEU 449 HG -0.07 -0.04 -0.41 -0.04 1.64 1.08 1d4dA1 LEU 449 HD13 -0.10 0.01 -0.33 -0.04 0.93 0.47 1d4dA1 LEU 449 HD23 -0.09 -0.02 -0.35 -0.04 0.89 0.39 1d4dA1 ALA 450 H -0.11 0.57 -0.20 -0.55 8.40 8.12 1d4dA1 ALA 450 HA -0.13 -0.02 0.26 -0.75 4.34 3.69 1d4dA1 ALA 450 HB3 -0.09 0.12 0.01 -0.04 1.41 1.41 1d4dA1 LYS 451 H -0.07 0.36 -0.18 -0.55 8.42 7.97 1d4dA1 LYS 451 HA -0.05 0.00 0.32 -0.75 4.32 3.84 1d4dA1 GLN 452 H -0.06 0.33 -0.23 -0.55 8.47 7.96 1d4dA1 GLN 452 HA -0.03 0.06 0.49 -0.75 4.36 4.13 1d4dA1 GLN 452 HB2 -0.05 0.10 0.07 -0.04 2.15 2.22 1d4dA1 GLN 452 HB3 -0.02 -0.02 -0.00 -0.04 2.02 1.93 1d4dA1 GLN 452 HG2 -0.04 0.04 0.03 -0.04 2.40 2.39 1d4dA1 GLN 452 HG3 -0.03 0.05 0.00 -0.04 2.39 2.36 1d4dA1 GLN 452 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1d4dA1 GLN 452 HE22 -0.03 -0.05 -0.15 -0.04 7.69 7.43 1d4dA1 ILE 453 H -0.11 0.33 -0.12 -0.55 8.25 7.80 1d4dA1 ILE 453 HA -0.12 0.04 0.42 -0.75 4.18 3.77 1d4dA1 ILE 453 HB -0.19 0.24 0.06 -0.04 1.89 1.97 1d4dA1 ILE 453 HG12 -0.68 0.01 -0.08 -0.04 1.49 0.70 1d4dA1 ILE 453 HG13 -0.13 -0.05 -0.14 -0.04 1.21 0.85 1d4dA1 ILE 453 HG23 -0.38 -0.02 -0.24 -0.04 0.93 0.26 1d4dA1 ILE 453 HD13 -0.30 -0.02 -0.21 -0.04 0.88 0.31 1d4dA1 ASP 454 H -0.10 0.33 -0.22 -0.55 8.40 7.86 1d4dA1 ASP 454 HA -0.06 0.02 0.24 -0.75 4.63 4.07 1d4dA1 ASP 454 HB2 -0.02 0.04 0.31 -0.04 2.71 3.00 1d4dA1 ASP 454 HB3 -0.03 -0.10 0.12 -0.04 2.70 2.66 1d4dA1 VAL 455 H -0.15 0.31 0.01 -0.55 8.24 7.86 1d4dA1 VAL 455 HA -0.07 0.39 0.84 -0.75 4.13 4.53 1d4dA1 VAL 455 HB -0.07 0.01 -0.21 -0.04 2.12 1.81 1d4dA1 VAL 455 HG13 -0.26 0.04 -0.29 -0.04 0.97 0.41 1d4dA1 VAL 455 HG23 -0.13 -0.04 -0.27 -0.04 0.95 0.47 1d4dA1 PRO 456 HA -0.04 0.02 0.55 -0.51 4.44 4.46 1d4dA1 PRO 456 HB2 -0.02 -0.20 0.03 -0.04 2.28 2.04 1d4dA1 PRO 456 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1d4dA1 PRO 456 HG2 -0.01 0.24 0.19 -0.04 2.03 2.41 1d4dA1 PRO 456 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1d4dA1 PRO 456 HD2 -0.03 0.12 -0.25 -0.04 3.68 3.48 1d4dA1 PRO 456 HD3 -0.03 0.34 0.13 -0.04 3.65 4.05 1d4dA1 ALA 457 H -0.05 0.21 0.19 -0.55 8.40 8.21 1d4dA1 ALA 457 HA -0.07 0.09 0.19 -0.75 4.34 3.80 1d4dA1 ALA 457 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1d4dA1 ALA 458 H -0.03 0.12 -0.02 -0.55 8.40 7.92 1d4dA1 ALA 458 HA -0.04 0.08 0.51 -0.75 4.34 4.14 1d4dA1 ALA 458 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1d4dA1 GLU 459 H -0.02 0.08 -0.16 -0.55 8.60 7.95 1d4dA1 GLU 459 HA -0.00 -0.00 0.27 -0.75 4.29 3.80 1d4dA1 GLU 459 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1d4dA1 GLU 459 HB3 0.01 0.08 -0.05 -0.04 1.99 1.99 1d4dA1 GLU 459 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1d4dA1 GLU 459 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 1d4dA1 LEU 460 H -0.04 0.69 -0.08 -0.55 8.37 8.40 1d4dA1 LEU 460 HA -0.02 0.33 0.54 -0.75 4.35 4.44 1d4dA1 LEU 460 HB2 -0.06 0.08 -0.02 -0.04 1.64 1.60 1d4dA1 LEU 460 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.44 1d4dA1 LEU 460 HG -0.07 0.03 -0.12 -0.04 1.64 1.44 1d4dA1 LEU 460 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.56 1d4dA1 LEU 460 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 1d4dA1 ALA 461 H -0.06 0.57 -0.12 -0.55 8.40 8.24 1d4dA1 ALA 461 HA -0.11 -0.04 0.46 -0.75 4.34 3.90 1d4dA1 ALA 461 HB3 -0.08 -0.01 0.15 -0.04 1.41 1.43 1d4dA1 LYS 462 H -0.03 0.78 0.01 -0.55 8.42 8.62 1d4dA1 LYS 462 HA -0.03 -0.03 0.33 -0.75 4.32 3.83 1d4dA1 LYS 462 HB2 -0.00 0.09 0.07 -0.04 1.87 1.99 1d4dA1 LYS 462 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1d4dA1 LYS 462 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 1d4dA1 LYS 462 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.16 1d4dA1 LYS 462 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1d4dA1 LYS 462 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1d4dA1 LYS 462 HE2 -0.00 -0.04 -0.07 -0.04 2.99 2.85 1d4dA1 LYS 462 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 1d4dA1 THR 463 H -0.00 0.73 -0.09 -0.55 8.28 8.37 1d4dA1 THR 463 HA 0.04 -0.07 0.42 -0.75 4.39 4.02 1d4dA1 THR 463 HB 0.01 0.23 0.33 -0.04 4.32 4.85 1d4dA1 THR 463 HG23 0.07 -0.05 -0.03 -0.04 1.22 1.17 1d4dA1 VAL 464 H -0.03 0.78 0.04 -0.55 8.24 8.48 1d4dA1 VAL 464 HA 0.05 -0.03 0.29 -0.75 4.13 3.68 1d4dA1 VAL 464 HB -0.08 0.00 0.16 -0.04 2.12 2.16 1d4dA1 VAL 464 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.90 1d4dA1 VAL 464 HG23 -0.08 0.04 0.00 -0.04 0.95 0.88 1d4dA1 THR 465 H -0.04 0.97 0.04 -0.55 8.28 8.70 1d4dA1 THR 465 HA -0.03 0.03 0.42 -0.75 4.39 4.05 1d4dA1 THR 465 HB -0.06 -0.01 0.04 -0.04 4.32 4.25 1d4dA1 THR 465 HG23 -0.03 -0.02 0.05 -0.04 1.22 1.17 1d4dA1 ALA 466 H -0.09 0.79 -0.01 -0.55 8.40 8.54 1d4dA1 ALA 466 HA -0.30 -0.04 0.41 -0.75 4.34 3.65 1d4dA1 ALA 466 HB3 -0.24 -0.00 0.14 -0.04 1.41 1.27 1d4dA1 TYR 467 H -0.03 0.77 0.05 -0.55 8.29 8.54 1d4dA1 TYR 467 HA -0.21 -0.12 0.26 -0.75 4.56 3.73 1d4dA1 TYR 467 HB2 0.03 -0.09 0.09 -0.04 3.06 3.05 1d4dA1 TYR 467 HB3 -0.01 0.11 0.12 -0.04 2.98 3.16 1d4dA1 TYR 467 HD2 0.13 0.00 -0.07 -0.04 7.15 7.18 1d4dA1 TYR 467 HE2 0.09 0.03 -0.01 -0.04 6.85 6.92 1d4dA1 ASN 468 H -0.01 0.59 -0.23 -0.55 8.53 8.33 1d4dA1 ASN 468 HA -0.06 -0.00 0.51 -0.75 4.76 4.45 1d4dA1 ASN 468 HB2 -0.04 0.22 0.27 -0.04 2.88 3.29 1d4dA1 ASN 468 HB3 -0.03 -0.12 0.02 -0.04 2.79 2.61 1d4dA1 ASN 468 HD21 0.15 0.20 0.28 -0.04 7.03 7.61 1d4dA1 ASN 468 HD22 0.14 0.12 0.15 -0.04 7.74 8.10 1d4dA1 GLY 469 H -0.23 0.44 -0.04 -0.55 8.43 8.05 1d4dA1 GLY 469 HA2 -0.07 -0.04 0.44 -0.51 4.01 3.83 1d4dA1 GLY 469 HA3 -0.17 -0.05 0.38 -0.51 4.01 3.66 1d4dA1 PHE 470 H -0.62 0.36 -0.06 -0.55 8.34 7.47 1d4dA1 PHE 470 HA -0.10 0.17 0.21 -0.75 4.62 4.15 1d4dA1 PHE 470 HB2 -0.34 0.12 0.08 -0.04 3.15 2.97 1d4dA1 PHE 470 HB3 -0.13 -0.19 -0.23 -0.04 3.06 2.47 1d4dA1 PHE 470 HD2 0.01 0.04 0.00 -0.04 7.28 7.29 1d4dA1 PHE 470 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1d4dA1 PHE 470 HZ -0.01 0.02 -0.10 -0.04 7.32 7.18 1d4dA1 VAL 471 H -0.27 0.50 -0.36 -0.55 8.24 7.55 1d4dA1 VAL 471 HA -0.12 -0.11 0.10 -0.75 4.13 3.25 1d4dA1 VAL 471 HB -0.07 0.24 0.15 -0.04 2.12 2.40 1d4dA1 VAL 471 HG13 -0.00 -0.07 -0.22 -0.04 0.97 0.63 1d4dA1 VAL 471 HG23 -0.28 0.09 -0.03 -0.04 0.95 0.69 1d4dA1 SER 473 HA 0.00 -0.15 0.24 -0.75 4.49 3.83 1d4dA1 SER 473 HB2 0.01 0.34 0.01 -0.04 3.95 4.28 1d4dA1 SER 473 HB3 0.01 -0.18 0.15 -0.04 3.93 3.88 1d4dA1 GLY 474 H -0.00 0.34 -0.45 -0.55 8.43 7.77 1d4dA1 GLY 474 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1d4dA1 GLY 474 HA3 -0.00 -0.13 0.33 -0.51 4.01 3.69 1d4dA1 LYS 475 H 0.02 0.62 -0.04 -0.55 8.42 8.46 1d4dA1 LYS 475 HA -0.04 0.04 0.84 -0.75 4.32 4.41 1d4dA1 LYS 475 HB2 -0.01 0.13 -0.18 -0.04 1.87 1.77 1d4dA1 LYS 475 HB3 -0.04 -0.11 0.03 -0.04 1.79 1.63 1d4dA1 LYS 475 HG2 -0.05 -0.00 0.05 -0.04 1.46 1.41 1d4dA1 LYS 475 HG3 -0.03 0.00 -0.06 -0.04 1.46 1.33 1d4dA1 LYS 475 HD2 -0.05 -0.00 -0.07 -0.04 1.69 1.52 1d4dA1 LYS 475 HD3 -0.11 -0.09 -0.21 -0.04 1.68 1.23 1d4dA1 LYS 475 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 1d4dA1 LYS 475 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.80 1d4dA1 ASP 476 H -0.10 0.26 0.03 -0.55 8.40 8.04 1d4dA1 ASP 476 HA -0.53 0.18 0.57 -0.75 4.63 4.10 1d4dA1 ASP 476 HB2 0.02 0.23 -0.01 -0.04 2.71 2.90 1d4dA1 ASP 476 HB3 -0.05 0.05 0.14 -0.04 2.70 2.81 1d4dA1 ALA 477 H -1.01 0.46 0.02 -0.55 8.40 7.32 1d4dA1 ALA 477 HA -0.30 0.07 0.25 -0.75 4.34 3.60 1d4dA1 ALA 477 HB3 -0.27 0.03 0.12 -0.04 1.41 1.25 1d4dA1 GLN 478 H -0.42 0.24 -0.14 -0.55 8.47 7.60 1d4dA1 GLN 478 HA -0.43 0.18 0.75 -0.75 4.36 4.11 1d4dA1 GLN 478 HB2 -0.23 -0.08 -0.18 -0.04 2.15 1.61 1d4dA1 GLN 478 HB3 -0.33 -0.01 -0.23 -0.04 2.02 1.41 1d4dA1 GLN 478 HG2 -0.11 0.04 -0.00 -0.04 2.40 2.28 1d4dA1 GLN 478 HG3 0.23 0.04 -0.15 -0.04 2.39 2.48 1d4dA1 GLN 478 HE21 0.29 -0.11 0.03 -0.04 6.97 7.14 1d4dA1 GLN 478 HE22 0.19 0.05 -0.02 -0.04 7.69 7.86 1d4dA1 PHE 479 H -0.17 0.01 0.17 -0.55 8.34 7.79 1d4dA1 PHE 479 HA -0.02 0.25 0.65 -0.75 4.62 4.74 1d4dA1 PHE 479 HB2 0.01 -0.00 -0.14 -0.04 3.15 2.97 1d4dA1 PHE 479 HB3 -0.01 -0.11 -0.13 -0.04 3.06 2.77 1d4dA1 PHE 479 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 1d4dA1 PHE 479 HE2 0.07 0.02 -0.24 -0.04 7.38 7.18 1d4dA1 PHE 479 HZ 0.10 0.09 -0.13 -0.04 7.32 7.34 1d4dA1 GLU 480 H -0.08 0.43 0.28 -0.55 8.60 8.68 1d4dA1 GLU 480 HA -0.04 0.07 0.34 -0.75 4.29 3.91 1d4dA1 ARG 481 H 0.09 -0.04 -0.27 -0.55 8.46 7.69 1d4dA1 ARG 481 HA 0.05 0.01 0.42 -0.75 4.34 4.06 1d4dA1 ARG 481 HB2 0.13 -0.13 0.15 -0.04 1.90 2.01 1d4dA1 ARG 481 HB3 0.14 0.03 0.09 -0.04 1.80 2.01 1d4dA1 ARG 481 HG2 0.08 0.06 -0.04 -0.04 1.67 1.73 1d4dA1 ARG 481 HG3 0.07 -0.27 0.05 -0.04 1.67 1.48 1d4dA1 ARG 481 HD2 0.24 -0.11 0.06 -0.04 3.22 3.36 1d4dA1 ARG 481 HD3 0.26 0.01 -0.01 -0.04 3.22 3.43 1d4dA1 PRO 482 HA 0.01 0.14 0.53 -0.51 4.44 4.62 1d4dA1 PRO 482 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1d4dA1 PRO 482 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1d4dA1 PRO 482 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 1d4dA1 PRO 482 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 1d4dA1 PRO 482 HD2 0.03 -0.04 0.20 -0.04 3.68 3.83 1d4dA1 PRO 482 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1d4dA1 ASP 483 H 0.04 0.09 -0.11 -0.55 8.40 7.87 1d4dA1 ASP 483 HA 0.02 0.18 0.81 -0.75 4.63 4.89 1d4dA1 ASP 483 HB2 0.02 -0.05 -0.04 -0.04 2.71 2.60 1d4dA1 ASP 483 HB3 0.03 -0.01 0.07 -0.04 2.70 2.74 1d4dA1 LEU 484 H 0.03 0.24 -0.11 -0.55 8.37 7.98 1d4dA1 LEU 484 HA 0.12 0.14 0.65 -0.75 4.35 4.51 1d4dA1 LEU 484 HB2 -0.01 0.07 0.01 -0.04 1.64 1.67 1d4dA1 LEU 484 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1d4dA1 LEU 484 HG 0.11 0.12 -0.21 -0.04 1.64 1.62 1d4dA1 LEU 484 HD13 0.01 -0.01 -0.43 -0.04 0.93 0.46 1d4dA1 LEU 484 HD23 -0.26 -0.02 -0.25 -0.04 0.89 0.32 1d4dA1 PRO 485 HA 0.03 0.06 0.47 -0.51 4.44 4.49 1d4dA1 PRO 485 HB2 0.05 0.08 -0.23 -0.04 2.28 2.14 1d4dA1 PRO 485 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.98 1d4dA1 PRO 485 HG2 0.05 0.22 -0.04 -0.04 2.03 2.22 1d4dA1 PRO 485 HG3 0.03 -0.04 -0.00 -0.04 2.03 1.98 1d4dA1 PRO 485 HD2 0.12 0.12 0.08 -0.04 3.68 3.96 1d4dA1 PRO 485 HD3 0.08 0.17 -0.48 -0.04 3.65 3.37 1d4dA1 ARG 486 H 0.10 0.25 -0.02 -0.55 8.46 8.24 1d4dA1 ARG 486 HA 0.05 0.16 0.77 -0.75 4.34 4.57 1d4dA1 ARG 486 HB2 0.08 0.12 0.03 -0.04 1.90 2.08 1d4dA1 ARG 486 HB3 0.08 -0.25 -0.05 -0.04 1.80 1.53 1d4dA1 ARG 486 HG2 0.04 -0.06 0.04 -0.04 1.67 1.65 1d4dA1 ARG 486 HG3 0.04 0.10 -0.36 -0.04 1.67 1.40 1d4dA1 ARG 486 HD2 0.04 0.30 -0.00 -0.04 3.22 3.51 1d4dA1 ARG 486 HD3 0.04 -0.16 -0.18 -0.04 3.22 2.87 1d4dA1 GLU 487 H 0.06 0.10 0.11 -0.55 8.60 8.32 1d4dA1 GLU 487 HA 0.10 0.25 0.38 -0.75 4.29 4.27 1d4dA1 GLU 487 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 1d4dA1 GLU 487 HB3 0.06 -0.09 -0.08 -0.04 1.99 1.84 1d4dA1 GLU 487 HG2 0.03 0.02 0.12 -0.04 2.34 2.47 1d4dA1 GLU 487 HG3 0.01 0.07 0.00 -0.04 2.34 2.39 1d4dA1 LEU 488 H 0.12 -0.03 -0.04 -0.55 8.37 7.88 1d4dA1 LEU 488 HA 0.17 -0.15 0.26 -0.75 4.35 3.87 1d4dA1 LEU 488 HB2 0.23 0.32 -0.40 -0.04 1.64 1.76 1d4dA1 LEU 488 HB3 0.19 -0.03 0.31 -0.04 1.64 2.07 1d4dA1 LEU 488 HG 0.16 0.01 -0.11 -0.04 1.64 1.67 1d4dA1 LEU 488 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1d4dA1 LEU 488 HD23 0.22 -0.06 -0.24 -0.04 0.89 0.78 1d4dA1 VAL 489 H 0.10 -0.11 0.09 -0.55 8.24 7.77 1d4dA1 VAL 489 HA 0.35 0.17 0.69 -0.75 4.13 4.58 1d4dA1 VAL 489 HB 0.10 0.15 -0.48 -0.04 2.12 1.85 1d4dA1 VAL 489 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1d4dA1 VAL 489 HG23 0.09 0.01 0.04 -0.04 0.95 1.04 1d4dA1 VAL 490 H -0.06 -0.09 0.12 -0.55 8.24 7.67 1d4dA1 VAL 490 HA -0.09 0.23 0.90 -0.75 4.13 4.41 1d4dA1 VAL 490 HB -0.07 -0.27 0.24 -0.04 2.12 1.98 1d4dA1 VAL 490 HG13 -0.06 0.06 -0.10 -0.04 0.97 0.83 1d4dA1 VAL 490 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.88 1d4dA1 ALA 491 H -0.23 0.16 0.13 -0.55 8.40 7.91 1d4dA1 ALA 491 HA -1.04 0.01 0.18 -0.75 4.34 2.73 1d4dA1 ALA 491 HB3 -0.05 0.01 0.08 -0.04 1.41 1.42 1d4dA1 PRO 492 HA -0.20 0.10 0.41 -0.51 4.44 4.24 1d4dA1 PRO 492 HB2 -0.43 0.08 -0.09 -0.04 2.28 1.80 1d4dA1 PRO 492 HB3 -0.15 -0.05 -0.02 -0.04 2.02 1.76 1d4dA1 PRO 492 HG2 -0.14 0.03 -0.06 -0.04 2.03 1.82 1d4dA1 PRO 492 HG3 -0.07 0.04 0.01 -0.04 2.03 1.97 1d4dA1 PRO 492 HD2 -0.04 0.10 0.21 -0.04 3.68 3.92 1d4dA1 PRO 492 HD3 -0.07 0.10 0.26 -0.04 3.65 3.90 1d4dA1 PHE 493 H -0.10 0.74 0.24 -0.55 8.34 8.67 1d4dA1 PHE 493 HA -0.21 0.10 0.81 -0.75 4.62 4.57 1d4dA1 PHE 493 HB2 -0.18 -0.05 -0.08 -0.04 3.15 2.79 1d4dA1 PHE 493 HB3 -0.15 0.10 -0.06 -0.04 3.06 2.91 1d4dA1 PHE 493 HD2 -0.07 0.08 -0.29 -0.04 7.28 6.96 1d4dA1 PHE 493 HE2 -0.02 0.11 -0.24 -0.04 7.38 7.19 1d4dA1 PHE 493 HZ -0.01 0.11 -0.20 -0.04 7.32 7.18 1d4dA1 TYR 494 H -0.13 0.70 0.28 -0.55 8.29 8.59 1d4dA1 TYR 494 HA -0.19 0.32 1.14 -0.75 4.56 5.08 1d4dA1 TYR 494 HB2 -1.80 -0.12 -0.14 -0.04 3.06 0.96 1d4dA1 TYR 494 HB3 -0.53 0.07 -0.06 -0.04 2.98 2.41 1d4dA1 TYR 494 HD2 -0.13 0.05 -0.28 -0.04 7.15 6.76 1d4dA1 TYR 494 HE2 -0.02 0.00 -0.26 -0.04 6.85 6.54 1d4dA1 ALA 495 H -0.03 0.61 0.29 -0.55 8.40 8.72 1d4dA1 ALA 495 HA -0.01 0.33 0.87 -0.75 4.34 4.77 1d4dA1 ALA 495 HB3 -0.00 -0.02 -0.13 -0.04 1.41 1.22 1d4dA1 LEU 496 H 0.16 0.57 0.27 -0.55 8.37 8.82 1d4dA1 LEU 496 HA 0.10 0.17 0.79 -0.75 4.35 4.66 1d4dA1 LEU 496 HB2 0.02 -0.07 -0.08 -0.04 1.64 1.47 1d4dA1 LEU 496 HB3 0.01 0.16 0.13 -0.04 1.64 1.90 1d4dA1 LEU 496 HG 0.14 0.09 -0.19 -0.04 1.64 1.63 1d4dA1 LEU 496 HD13 0.36 -0.05 -0.24 -0.04 0.93 0.96 1d4dA1 LEU 496 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1d4dA1 GLU 497 H 0.06 0.16 0.20 -0.55 8.60 8.47 1d4dA1 GLU 497 HA -0.43 0.32 0.93 -0.75 4.29 4.35 1d4dA1 GLU 497 HB2 -0.68 0.04 0.13 -0.04 2.09 1.55 1d4dA1 GLU 497 HB3 -0.06 -0.05 0.23 -0.04 1.99 2.07 1d4dA1 GLU 497 HG2 -0.15 -0.12 -0.11 -0.04 2.34 1.92 1d4dA1 GLU 497 HG3 -0.31 0.11 0.06 -0.04 2.34 2.15 1d4dA1 ILE 498 H -0.19 0.53 0.41 -0.55 8.25 8.45 1d4dA1 ILE 498 HA -0.12 0.25 0.87 -0.75 4.18 4.44 1d4dA1 ILE 498 HB -0.04 -0.08 0.03 -0.04 1.89 1.76 1d4dA1 ILE 498 HG12 -0.02 -0.07 -0.15 -0.04 1.49 1.21 1d4dA1 ILE 498 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.03 1d4dA1 ILE 498 HG23 -0.10 -0.01 -0.40 -0.04 0.93 0.38 1d4dA1 ILE 498 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 1d4dA1 ALA 499 H 0.00 0.71 0.41 -0.55 8.40 8.97 1d4dA1 ALA 499 HA -0.05 0.13 0.61 -0.75 4.34 4.27 1d4dA1 ALA 499 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 1d4dA1 PRO 500 HA 0.04 0.28 0.52 -0.51 4.44 4.76 1d4dA1 PRO 500 HB2 0.08 -0.01 -0.06 -0.04 2.28 2.24 1d4dA1 PRO 500 HB3 0.07 -0.13 -0.14 -0.04 2.02 1.78 1d4dA1 PRO 500 HG2 0.03 0.10 0.08 -0.04 2.03 2.20 1d4dA1 PRO 500 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1d4dA1 PRO 500 HD2 -0.16 0.17 0.22 -0.04 3.68 3.87 1d4dA1 PRO 500 HD3 -0.05 0.18 0.25 -0.04 3.65 3.98 1d4dA1 ALA 501 H 0.05 0.51 0.26 -0.55 8.40 8.68 1d4dA1 ALA 501 HA -0.10 0.21 0.83 -0.75 4.34 4.53 1d4dA1 ALA 501 HB3 -0.47 0.00 -0.30 -0.04 1.41 0.60 1d4dA1 VAL 502 H 0.09 0.56 0.24 -0.55 8.24 8.58 1d4dA1 VAL 502 HA 0.08 0.02 0.41 -0.75 4.13 3.89 1d4dA1 VAL 502 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 1d4dA1 VAL 502 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1d4dA1 VAL 502 HG23 0.08 0.05 -0.03 -0.04 0.95 1.01 1d4dA1 HIS 503 H 0.13 0.60 0.46 -0.55 8.41 9.05 1d4dA1 HIS 503 HA 0.02 0.06 0.99 -0.75 4.63 4.94 1d4dA1 HIS 503 HB2 0.11 0.01 0.01 -0.04 3.26 3.35 1d4dA1 HIS 503 HB3 0.07 0.10 0.03 -0.04 3.20 3.36 1d4dA1 HIS 503 HD2 0.05 -0.01 -0.16 -0.04 6.97 6.81 1d4dA1 HIS 503 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.72 1d4dA1 HIS 504 H 0.12 0.53 0.35 -0.55 8.41 8.86 1d4dA1 HIS 504 HA -0.20 0.13 0.89 -0.75 4.63 4.70 1d4dA1 HIS 504 HB2 -0.15 -0.00 -0.12 -0.04 3.26 2.95 1d4dA1 HIS 504 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.10 1d4dA1 HIS 504 HD2 -0.08 0.00 -0.31 -0.04 6.97 6.53 1d4dA1 HIS 504 HE1 -0.05 -0.12 -0.01 -0.04 7.75 7.52 1d4dA1 THR 505 H -0.59 0.16 0.11 -0.55 8.28 7.41 1d4dA1 THR 505 HA -0.27 0.22 1.03 -0.75 4.39 4.62 1d4dA1 THR 505 HB -0.64 0.20 0.05 -0.04 4.32 3.89 1d4dA1 THR 505 HG23 -1.43 -0.02 -0.13 -0.04 1.22 -0.40 1d4dA1 MET 506 H 0.04 0.31 0.13 -0.55 8.47 8.41 1d4dA1 MET 506 HA 0.23 -0.10 0.29 -0.75 4.52 4.18 1d4dA1 MET 506 HB2 0.13 0.21 0.07 -0.04 2.15 2.51 1d4dA1 MET 506 HB3 0.14 0.13 -0.24 -0.04 2.03 2.02 1d4dA1 MET 506 HG2 0.10 0.14 -0.43 -0.04 2.63 2.40 1d4dA1 MET 506 HG3 0.20 -0.14 -0.11 -0.04 2.56 2.47 1d4dA1 MET 506 HE3 0.07 0.05 -0.29 -0.04 2.10 1.88 1d4dA1 GLY 507 H 0.03 0.06 -0.33 -0.55 8.43 7.64 1d4dA1 GLY 507 HA2 0.07 -0.08 0.44 -0.51 4.01 3.92 1d4dA1 GLY 507 HA3 0.05 0.01 -0.12 -0.51 4.01 3.44 1d4dA1 GLY 508 H 0.03 0.49 0.20 -0.55 8.43 8.61 1d4dA1 GLY 508 HA2 0.05 -0.06 0.16 -0.51 4.01 3.65 1d4dA1 GLY 508 HA3 0.04 0.38 0.32 -0.51 4.01 4.23 1d4dA1 LEU 509 H 0.01 0.51 0.25 -0.55 8.37 8.60 1d4dA1 LEU 509 HA -0.00 0.27 0.50 -0.75 4.35 4.35 1d4dA1 LEU 509 HB2 -0.01 -0.11 -0.10 -0.04 1.64 1.39 1d4dA1 LEU 509 HB3 -0.01 0.12 -0.05 -0.04 1.64 1.66 1d4dA1 LEU 509 HG 0.01 0.06 -0.00 -0.04 1.64 1.67 1d4dA1 LEU 509 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1d4dA1 LEU 509 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1d4dA1 VAL 510 H -0.02 0.57 0.21 -0.55 8.24 8.45 1d4dA1 VAL 510 HA -0.02 0.09 0.65 -0.75 4.13 4.09 1d4dA1 VAL 510 HB -0.02 0.05 0.05 -0.04 2.12 2.16 1d4dA1 VAL 510 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1d4dA1 VAL 510 HG23 -0.00 -0.03 -0.32 -0.04 0.95 0.56 1d4dA1 ILE 511 H -0.05 0.25 0.22 -0.55 8.25 8.13 1d4dA1 ILE 511 HA -0.03 0.47 0.84 -0.75 4.18 4.71 1d4dA1 ILE 511 HB -0.01 -0.14 -0.14 -0.04 1.89 1.56 1d4dA1 ILE 511 HG12 -0.11 -0.05 -0.16 -0.04 1.49 1.12 1d4dA1 ILE 511 HG13 -0.13 -0.07 -0.06 -0.04 1.21 0.92 1d4dA1 ILE 511 HG23 -0.02 0.01 -0.44 -0.04 0.93 0.43 1d4dA1 ILE 511 HD13 -0.24 0.07 -0.06 -0.04 0.88 0.61 1d4dA1 ASP 512 H 0.01 0.23 0.10 -0.55 8.40 8.20 1d4dA1 ASP 512 HA 0.01 0.22 0.74 -0.75 4.63 4.84 1d4dA1 ASP 512 HB2 0.04 -0.20 0.22 -0.04 2.71 2.73 1d4dA1 ASP 512 HB3 0.02 0.14 0.05 -0.04 2.70 2.88 1d4dA1 THR 513 H 0.06 0.19 0.13 -0.55 8.28 8.11 1d4dA1 THR 513 HA 0.24 0.11 0.43 -0.75 4.39 4.42 1d4dA1 THR 513 HB 0.05 0.07 0.02 -0.04 4.32 4.41 1d4dA1 THR 513 HG23 0.06 0.00 -0.04 -0.04 1.22 1.21 1d4dA1 LYS 514 H 0.10 -0.02 -0.29 -0.55 8.42 7.65 1d4dA1 LYS 514 HA 0.07 0.22 0.70 -0.75 4.32 4.55 1d4dA1 LYS 514 HB2 0.09 -0.13 0.00 -0.04 1.87 1.79 1d4dA1 LYS 514 HB3 0.15 0.08 -0.01 -0.04 1.79 1.96 1d4dA1 LYS 514 HG2 0.07 0.09 0.03 -0.04 1.46 1.61 1d4dA1 LYS 514 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.39 1d4dA1 LYS 514 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1d4dA1 LYS 514 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1d4dA1 LYS 514 HE2 0.08 0.04 -0.00 -0.04 2.99 3.06 1d4dA1 LYS 514 HE3 0.08 0.02 -0.01 -0.04 2.99 3.05 1d4dA1 ALA 515 H 0.16 0.22 -0.39 -0.55 8.40 7.85 1d4dA1 ALA 515 HA 0.12 0.09 0.26 -0.75 4.34 4.06 1d4dA1 ALA 515 HB3 0.20 0.08 0.03 -0.04 1.41 1.68 1d4dA1 GLU 516 H 0.10 -0.13 -0.32 -0.55 8.60 7.71 1d4dA1 GLU 516 HA -0.21 0.27 0.53 -0.75 4.29 4.12 1d4dA1 GLU 516 HB2 0.02 -0.22 0.06 -0.04 2.09 1.91 1d4dA1 GLU 516 HB3 -0.06 0.07 -0.14 -0.04 1.99 1.81 1d4dA1 GLU 516 HG2 -0.21 0.10 0.03 -0.04 2.34 2.22 1d4dA1 GLU 516 HG3 0.09 0.05 -0.05 -0.04 2.34 2.39 1d4dA1 VAL 517 H -0.21 0.62 0.34 -0.55 8.24 8.44 1d4dA1 VAL 517 HA -0.05 0.32 0.95 -0.75 4.13 4.59 1d4dA1 VAL 517 HB -0.10 0.01 0.06 -0.04 2.12 2.05 1d4dA1 VAL 517 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1d4dA1 VAL 517 HG23 -0.04 -0.01 -0.30 -0.04 0.95 0.55 1d4dA1 LYS 518 H -0.04 0.35 0.16 -0.55 8.42 8.35 1d4dA1 LYS 518 HA -0.04 0.17 0.54 -0.75 4.32 4.24 1d4dA1 LYS 518 HB2 -0.02 -0.05 -0.08 -0.04 1.87 1.68 1d4dA1 LYS 518 HB3 -0.02 0.12 -0.36 -0.04 1.79 1.49 1d4dA1 LYS 518 HG2 -0.03 0.04 -0.15 -0.04 1.46 1.28 1d4dA1 LYS 518 HG3 -0.01 -0.05 -0.21 -0.04 1.46 1.14 1d4dA1 LYS 518 HD2 -0.02 0.05 -0.33 -0.04 1.69 1.35 1d4dA1 LYS 518 HD3 -0.02 -0.05 -0.38 -0.04 1.68 1.18 1d4dA1 LYS 518 HE2 0.00 -0.07 -0.09 -0.04 2.99 2.79 1d4dA1 LYS 518 HE3 -0.00 -0.09 -0.19 -0.04 2.99 2.66 1d4dA1 SER 519 H -0.03 0.77 0.32 -0.55 8.46 8.98 1d4dA1 SER 519 HA -0.02 0.16 0.68 -0.75 4.49 4.55 1d4dA1 GLU 520 H -0.01 0.48 0.04 -0.55 8.60 8.56 1d4dA1 GLU 520 HA -0.01 -0.00 0.31 -0.75 4.29 3.84 1d4dA1 GLU 520 HB2 -0.01 0.08 -0.11 -0.04 2.09 2.00 1d4dA1 GLU 520 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1d4dA1 GLU 520 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1d4dA1 GLU 520 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.22 1d4dA1 LYS 521 H -0.01 0.08 -0.09 -0.55 8.42 7.84 1d4dA1 LYS 521 HA -0.01 0.05 0.42 -0.75 4.32 4.03 1d4dA1 THR 522 H -0.01 0.10 0.01 -0.55 8.28 7.84 1d4dA1 THR 522 HA -0.00 0.02 0.45 -0.75 4.39 4.11 1d4dA1 ALA 523 H -0.00 0.10 0.17 -0.55 8.40 8.12 1d4dA1 ALA 523 HA -0.01 0.36 0.23 -0.75 4.34 4.17 1d4dA1 ALA 523 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.51 1d4dA1 LYS 524 H -0.01 0.43 -0.81 -0.55 8.42 7.48 1d4dA1 LYS 524 HA -0.01 0.07 0.68 -0.75 4.32 4.31 1d4dA1 PRO 525 HA -0.05 0.21 0.34 -0.51 4.44 4.42 1d4dA1 PRO 525 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.13 1d4dA1 PRO 525 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.87 1d4dA1 PRO 525 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1d4dA1 PRO 525 HG3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1d4dA1 PRO 525 HD2 -0.00 0.10 0.15 -0.04 3.68 3.89 1d4dA1 PRO 525 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1d4dA1 ILE 526 H -0.08 0.67 0.41 -0.55 8.25 8.70 1d4dA1 ILE 526 HA -0.04 0.09 0.72 -0.75 4.18 4.20 1d4dA1 ILE 526 HB -0.04 0.05 0.20 -0.04 1.89 2.05 1d4dA1 ILE 526 HG12 -0.06 0.03 -0.00 -0.04 1.49 1.42 1d4dA1 ILE 526 HG13 -0.10 -0.12 -0.15 -0.04 1.21 0.79 1d4dA1 ILE 526 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.81 1d4dA1 ILE 526 HD13 -0.04 -0.04 0.11 -0.04 0.88 0.86 1d4dA1 THR 527 H -0.03 0.18 0.19 -0.55 8.28 8.08 1d4dA1 THR 527 HA -0.09 0.06 0.74 -0.75 4.39 4.34 1d4dA1 THR 527 HB 0.22 0.04 0.06 -0.04 4.32 4.60 1d4dA1 THR 527 HG23 0.09 0.02 0.03 -0.04 1.22 1.31 1d4dA1 GLY 528 H -0.37 0.10 0.23 -0.55 8.43 7.85 1d4dA1 GLY 528 HA2 -1.09 -0.00 0.38 -0.51 4.01 2.79 1d4dA1 GLY 528 HA3 -0.85 0.26 0.62 -0.51 4.01 3.52 1d4dA1 LEU 529 H -0.48 0.28 -0.13 -0.55 8.37 7.50 1d4dA1 LEU 529 HA -0.18 0.19 1.02 -0.75 4.35 4.64 1d4dA1 LEU 529 HB2 -0.17 0.04 -0.13 -0.04 1.64 1.34 1d4dA1 LEU 529 HB3 -0.18 -0.09 0.19 -0.04 1.64 1.52 1d4dA1 LEU 529 HG -0.08 0.02 -0.04 -0.04 1.64 1.51 1d4dA1 LEU 529 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.73 1d4dA1 LEU 529 HD23 -0.05 0.02 0.08 -0.04 0.89 0.90 1d4dA1 TYR 530 H 0.04 0.75 0.33 -0.55 8.29 8.86 1d4dA1 TYR 530 HA -0.02 0.24 1.04 -0.75 4.56 5.06 1d4dA1 TYR 530 HB2 -0.02 -0.03 -0.02 -0.04 3.06 2.95 1d4dA1 TYR 530 HB3 0.00 -0.01 0.11 -0.04 2.98 3.04 1d4dA1 TYR 530 HD2 -0.06 0.03 -0.27 -0.04 7.15 6.81 1d4dA1 TYR 530 HE2 -0.18 0.02 -0.11 -0.04 6.85 6.54 1d4dA1 ALA 531 H 0.14 0.59 0.31 -0.55 8.40 8.90 1d4dA1 ALA 531 HA 0.07 0.14 0.67 -0.75 4.34 4.46 1d4dA1 ALA 531 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 1d4dA1 ALA 532 H 0.06 0.60 0.27 -0.55 8.40 8.79 1d4dA1 ALA 532 HA 0.04 0.06 0.44 -0.75 4.34 4.13 1d4dA1 ALA 532 HB3 0.13 0.04 -0.27 -0.04 1.41 1.27 1d4dA1 GLY 533 H 0.06 0.24 0.02 -0.55 8.43 8.19 1d4dA1 GLY 533 HA2 0.11 0.05 0.22 -0.51 4.01 3.89 1d4dA1 GLY 533 HA3 0.09 0.01 0.63 -0.51 4.01 4.22 1d4dA1 GLU 534 H 0.07 0.03 0.14 -0.55 8.60 8.29 1d4dA1 GLU 534 HA 0.04 0.20 0.27 -0.75 4.29 4.04 1d4dA1 GLU 534 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 1d4dA1 GLU 534 HB3 -0.05 -0.23 0.01 -0.04 1.99 1.69 1d4dA1 GLU 534 HG2 -0.31 0.11 0.08 -0.04 2.34 2.17 1d4dA1 GLU 534 HG3 -0.79 0.17 0.09 -0.04 2.34 1.78 1d4dA1 VAL 535 H 0.04 -0.09 -0.52 -0.55 8.24 7.12 1d4dA1 VAL 535 HA 0.04 0.19 0.43 -0.75 4.13 4.04 1d4dA1 VAL 535 HB 0.05 -0.28 -0.04 -0.04 2.12 1.80 1d4dA1 VAL 535 HG13 0.03 0.02 -0.36 -0.04 0.97 0.62 1d4dA1 VAL 535 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 1d4dA1 THR 536 H 0.01 0.28 -0.48 -0.55 8.28 7.54 1d4dA1 THR 536 HA -0.01 0.09 0.58 -0.75 4.39 4.30 1d4dA1 THR 536 HB -0.08 0.15 -0.05 -0.04 4.32 4.29 1d4dA1 THR 536 HG23 -0.05 -0.03 -0.34 -0.04 1.22 0.77 1d4dA1 GLY 537 H -0.02 0.79 -0.06 -0.55 8.43 8.60 1d4dA1 GLY 537 HA2 0.02 0.39 0.64 -0.51 4.01 4.55 1d4dA1 GLY 537 HA3 0.01 0.04 0.09 -0.51 4.01 3.64 1d4dA1 GLY 538 H 0.01 0.24 -0.04 -0.55 8.43 8.09 1d4dA1 GLY 538 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 1d4dA1 GLY 538 HA3 -0.06 0.27 0.95 -0.51 4.01 4.66 1d4dA1 VAL 539 H -0.17 0.28 -0.43 -0.55 8.24 7.36 1d4dA1 VAL 539 HA -0.19 0.01 0.13 -0.75 4.13 3.33 1d4dA1 VAL 539 HB -0.63 0.02 -0.05 -0.04 2.12 1.42 1d4dA1 VAL 539 HG13 -0.38 -0.01 -0.19 -0.04 0.97 0.35 1d4dA1 VAL 539 HG23 -0.32 0.01 -0.09 -0.04 0.95 0.51 1d4dA1 HIS 540 H -0.19 0.19 -0.25 -0.55 8.41 7.61 1d4dA1 HIS 540 HA -0.00 0.23 0.73 -0.75 4.63 4.83 1d4dA1 HIS 540 HB2 0.04 0.11 -0.10 -0.04 3.26 3.28 1d4dA1 HIS 540 HB3 -0.01 -0.08 -0.11 -0.04 3.20 2.96 1d4dA1 HIS 540 HD2 0.15 0.23 -0.06 -0.04 6.97 7.24 1d4dA1 HIS 540 HE1 0.03 0.07 -0.30 -0.04 7.75 7.51 1d4dA1 GLY 541 H -0.02 0.37 -0.39 -0.55 8.43 7.84 1d4dA1 GLY 541 HA2 -0.02 0.05 0.09 -0.51 4.01 3.61 1d4dA1 GLY 541 HA3 -0.05 0.04 0.38 -0.51 4.01 3.88 1d4dA1 ALA 542 H -0.20 0.53 0.29 -0.55 8.40 8.48 1d4dA1 ASN 543 H -0.08 0.32 0.00 -0.55 8.53 8.23 1d4dA1 ASN 543 HA -0.03 0.02 0.57 -0.75 4.76 4.56 1d4dA1 ASN 543 HB2 -0.06 0.03 -0.06 -0.04 2.88 2.74 1d4dA1 ASN 543 HB3 -0.05 0.39 0.10 -0.04 2.79 3.18 1d4dA1 ASN 543 HD21 -0.04 -0.14 0.01 -0.04 7.03 6.81 1d4dA1 ASN 543 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 1d4dA1 ARG 544 H -0.03 0.06 0.01 -0.55 8.46 7.95 1d4dA1 ARG 544 HA -0.00 0.17 0.57 -0.75 4.34 4.33 1d4dA1 ARG 544 HB2 -0.31 0.03 -0.01 -0.04 1.90 1.57 1d4dA1 ARG 544 HB3 -0.31 -0.06 0.03 -0.04 1.80 1.43 1d4dA1 ARG 544 HG2 -0.34 0.19 -0.25 -0.04 1.67 1.23 1d4dA1 ARG 544 HG3 -0.68 0.02 -0.04 -0.04 1.67 0.93 1d4dA1 ARG 544 HD2 -0.67 -0.25 -0.07 -0.04 3.22 2.19 1d4dA1 ARG 544 HD3 -1.35 0.08 -0.10 -0.04 3.22 1.81 1d4dA1 LEU 545 H -0.00 0.14 0.15 -0.55 8.37 8.11 1d4dA1 LEU 545 HA -0.03 0.13 0.46 -0.75 4.35 4.15 1d4dA1 LEU 545 HB2 0.03 -0.13 0.05 -0.04 1.64 1.55 1d4dA1 LEU 545 HB3 0.00 0.14 -0.18 -0.04 1.64 1.56 1d4dA1 LEU 545 HG 0.02 -0.01 0.07 -0.04 1.64 1.67 1d4dA1 LEU 545 HD13 0.02 0.00 -0.25 -0.04 0.93 0.66 1d4dA1 LEU 545 HD23 -0.01 0.06 0.02 -0.04 0.89 0.92 1d4dA1 GLY 546 H -0.03 0.35 0.13 -0.55 8.43 8.33 1d4dA1 GLY 546 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.77 1d4dA1 GLY 546 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 1d4dA1 GLY 547 H -0.01 0.02 0.23 -0.55 8.43 8.12 1d4dA1 GLY 547 HA2 0.03 0.19 0.36 -0.51 4.01 4.08 1d4dA1 GLY 547 HA3 0.03 0.17 0.18 -0.51 4.01 3.89 1d4dA1 ASN 548 H -0.04 0.40 -0.06 -0.55 8.53 8.29 1d4dA1 ASN 548 HA 0.08 0.15 0.59 -0.75 4.76 4.83 1d4dA1 ASN 548 HB2 0.00 0.28 -0.01 -0.04 2.88 3.11 1d4dA1 ASN 548 HB3 0.16 -0.03 -0.03 -0.04 2.79 2.85 1d4dA1 ASN 548 HD21 0.08 0.06 -0.08 -0.04 7.03 7.05 1d4dA1 ASN 548 HD22 0.17 -0.00 -0.05 -0.04 7.74 7.81 1d4dA1 ALA 549 H -0.10 0.09 0.02 -0.55 8.40 7.86 1d4dA1 ILE 550 H 0.05 0.16 -0.13 -0.55 8.25 7.77 1d4dA1 ILE 550 HA 0.09 -0.02 0.21 -0.75 4.18 3.71 1d4dA1 ILE 550 HB 0.07 0.08 -0.01 -0.04 1.89 1.98 1d4dA1 ILE 550 HG12 0.06 -0.07 0.01 -0.04 1.49 1.44 1d4dA1 ILE 550 HG13 0.07 0.06 -0.15 -0.04 1.21 1.14 1d4dA1 ILE 550 HG23 0.08 0.02 -0.17 -0.04 0.93 0.82 1d4dA1 ILE 550 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1d4dA1 SER 551 H 0.08 0.14 -0.36 -0.55 8.46 7.77 1d4dA1 SER 551 HA 0.06 0.07 0.42 -0.75 4.49 4.28 1d4dA1 ASP 552 H 0.15 0.54 -0.15 -0.55 8.40 8.39 1d4dA1 ASP 552 HA 0.25 0.04 0.40 -0.75 4.63 4.57 1d4dA1 ASP 552 HB2 0.21 0.02 0.06 -0.04 2.71 2.95 1d4dA1 ASP 552 HB3 0.27 0.11 0.24 -0.04 2.70 3.28 1d4dA1 ILE 553 H 0.15 0.72 -0.04 -0.55 8.25 8.53 1d4dA1 ILE 553 HA 0.16 -0.07 0.11 -0.75 4.18 3.63 1d4dA1 ILE 553 HB 0.12 -0.13 -0.14 -0.04 1.89 1.69 1d4dA1 ILE 553 HG12 0.11 0.09 0.10 -0.04 1.49 1.75 1d4dA1 ILE 553 HG13 0.12 0.16 -0.17 -0.04 1.21 1.27 1d4dA1 ILE 553 HG23 0.13 0.02 0.02 -0.04 0.93 1.06 1d4dA1 ILE 553 HD13 0.09 -0.08 -0.03 -0.04 0.88 0.82 1d4dA1 VAL 554 H 0.11 0.55 -0.22 -0.55 8.24 8.14 1d4dA1 VAL 554 HA 0.19 0.06 0.44 -0.75 4.13 4.07 1d4dA1 VAL 554 HB 0.13 0.07 0.13 -0.04 2.12 2.41 1d4dA1 VAL 554 HG13 0.34 0.01 -0.09 -0.04 0.97 1.20 1d4dA1 VAL 554 HG23 0.18 -0.01 -0.04 -0.04 0.95 1.05 1d4dA1 THR 555 H 0.01 0.48 -0.01 -0.55 8.28 8.21 1d4dA1 THR 555 HA -0.22 0.02 0.34 -0.75 4.39 3.78 1d4dA1 THR 555 HB -0.10 0.10 0.17 -0.04 4.32 4.44 1d4dA1 THR 555 HG23 -0.47 -0.02 -0.23 -0.04 1.22 0.47 1d4dA1 TYR 556 H 0.08 0.74 -0.06 -0.55 8.29 8.49 1d4dA1 TYR 556 HA -0.02 0.06 0.40 -0.75 4.56 4.24 1d4dA1 TYR 556 HB2 0.03 0.15 0.04 -0.04 3.06 3.24 1d4dA1 TYR 556 HB3 0.02 -0.07 0.06 -0.04 2.98 2.96 1d4dA1 TYR 556 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 1d4dA1 TYR 556 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1d4dA1 GLY 557 H 0.09 0.44 -0.41 -0.55 8.43 7.99 1d4dA1 GLY 557 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 1d4dA1 GLY 557 HA3 0.11 0.08 0.29 -0.51 4.01 3.99 1d4dA1 ARG 558 H -0.08 0.51 -0.09 -0.55 8.46 8.25 1d4dA1 ARG 558 HA -0.14 0.06 0.33 -0.75 4.34 3.83 1d4dA1 ARG 558 HB2 -0.50 0.18 0.19 -0.04 1.90 1.73 1d4dA1 ARG 558 HB3 -0.43 0.02 0.14 -0.04 1.80 1.49 1d4dA1 ARG 558 HG2 -0.79 0.03 0.01 -0.04 1.67 0.87 1d4dA1 ARG 558 HG3 -2.01 0.00 0.03 -0.04 1.67 -0.35 1d4dA1 ARG 558 HD2 -2.25 -0.05 -0.03 -0.04 3.22 0.84 1d4dA1 ARG 558 HD3 -0.82 -0.02 -0.01 -0.04 3.22 2.33 1d4dA1 ILE 559 H -0.17 0.54 -0.08 -0.55 8.25 7.99 1d4dA1 ILE 559 HA -0.10 -0.00 0.21 -0.75 4.18 3.53 1d4dA1 ILE 559 HB -0.01 0.01 -0.00 -0.04 1.89 1.85 1d4dA1 ILE 559 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.30 1d4dA1 ILE 559 HG13 -0.23 0.08 0.08 -0.04 1.21 1.10 1d4dA1 ILE 559 HG23 0.00 0.07 -0.02 -0.04 0.93 0.95 1d4dA1 ILE 559 HD13 -0.38 0.03 -0.02 -0.04 0.88 0.47 1d4dA1 ALA 560 H 0.04 0.62 -0.26 -0.55 8.40 8.26 1d4dA1 ALA 560 HA -0.00 0.03 0.29 -0.75 4.34 3.89 1d4dA1 ALA 560 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.41 1d4dA1 GLY 561 H -0.02 0.78 -0.17 -0.55 8.43 8.48 1d4dA1 GLY 561 HA2 -0.04 -0.05 0.36 -0.51 4.01 3.78 1d4dA1 GLY 561 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 1d4dA1 ALA 562 H -0.06 0.56 -0.02 -0.55 8.40 8.34 1d4dA1 ALA 562 HA -0.04 0.16 0.44 -0.75 4.34 4.15 1d4dA1 ALA 562 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.36 1d4dA1 SER 563 H -0.12 0.69 -0.04 -0.55 8.46 8.45 1d4dA1 SER 563 HA -0.06 -0.05 0.32 -0.75 4.49 3.95 1d4dA1 SER 563 HB2 -0.40 0.06 0.09 -0.04 3.95 3.66 1d4dA1 SER 563 HB3 -0.06 -0.11 -0.02 -0.04 3.93 3.70 1d4dA1 ALA 564 H -0.49 0.42 -0.33 -0.55 8.40 7.45 1d4dA1 ALA 564 HA -0.44 -0.06 0.38 -0.75 4.34 3.46 1d4dA1 ALA 564 HB3 -0.29 0.01 -0.00 -0.04 1.41 1.09 1d4dA1 ALA 565 H -0.09 0.43 -0.21 -0.55 8.40 7.99 1d4dA1 ALA 565 HA 0.02 -0.03 0.55 -0.75 4.34 4.12 1d4dA1 ALA 565 HB3 -0.01 -0.01 0.24 -0.04 1.41 1.59 1d4dA1 LYS 566 H -0.01 0.45 -0.02 -0.55 8.42 8.30 1d4dA1 LYS 566 HA 0.01 -0.06 0.34 -0.75 4.32 3.85 1d4dA1 PHE 567 H 0.18 0.43 -0.23 -0.55 8.34 8.16 1d4dA1 PHE 567 HA 0.05 -0.06 0.47 -0.75 4.62 4.33 1d4dA1 PHE 567 HB2 0.13 0.00 0.12 -0.04 3.15 3.37 1d4dA1 PHE 567 HB3 0.08 0.21 0.06 -0.04 3.06 3.38 1d4dA1 PHE 567 HD2 0.13 0.01 -0.06 -0.04 7.28 7.31 1d4dA1 PHE 567 HE2 0.05 -0.01 0.09 -0.04 7.38 7.46 1d4dA1 PHE 567 HZ 0.03 -0.04 -0.00 -0.04 7.32 7.26 1d4dA1 ALA 568 H -0.16 0.07 0.02 -0.55 8.40 7.78 1d4dA1 ALA 568 HA 0.09 -0.06 0.42 -0.75 4.34 4.04 1d4dA1 ALA 568 HB3 0.14 0.08 0.22 -0.04 1.41 1.81 1d4dA1 LYS 569 H 0.04 0.76 -0.43 -0.55 8.42 8.23 1d4dA1 LYS 569 HA 0.00 -0.05 0.08 -0.75 4.32 3.59