============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 4 1.040 -47.764 -20.126 -8.516 -99.200 -91.000 TRP6 4 1.020 -45.620 -19.825 -9.439 -99.200 -91.000 TYR 11 0.840 -40.514 -23.423 -6.641 -99.200 -91.000 TYR 29 0.840 -37.336 -22.046 -15.290 -99.200 -91.000 HIS 65 0.900 -54.035 -13.830 -3.622 -99.200 -91.000 HIS 66 0.900 -55.620 -3.881 -4.704 -99.200 -91.000 TYR 72 0.840 -48.285 -16.793 -0.262 -99.200 -91.000 TYR 73 0.840 -46.409 -16.013 -8.145 -99.200 -91.000 PHE 76 1.000 -41.503 -24.610 -1.348 -99.200 -91.000 TRP 83 1.040 -37.001 -22.077 0.922 -99.200 -91.000 TRP6 83 1.020 -36.141 -22.979 -1.069 -99.200 -91.000 HIS 100 0.900 -28.698 5.639 -9.520 -99.200 -91.000 HIS 107 0.900 -28.628 14.217 -1.387 -99.200 -91.000 TYR 130 0.840 -57.528 -6.722 -1.311 -99.200 -91.000 HIS 132 0.900 -55.378 -0.177 6.172 -99.200 -91.000 HIS 138 0.900 -47.099 -4.040 4.774 -99.200 -91.000 PHE 159 1.000 -51.409 -8.895 4.227 -99.200 -91.000 PHE 164 1.000 -46.045 -12.482 13.647 -99.200 -91.000 PHE 175 1.000 -58.022 -6.181 32.710 -99.200 -91.000 TRP 181 1.040 -58.466 2.295 41.095 -99.200 -91.000 TRP6 181 1.020 -60.397 0.939 40.786 -99.200 -91.000 TYR 193 0.840 -51.012 -2.627 16.141 -99.200 -91.000 PHE 195 1.000 -58.646 1.335 9.706 -99.200 -91.000 TRP 200 1.040 -46.514 7.384 12.749 -99.200 -91.000 TRP6 200 1.020 -46.787 9.302 14.081 -99.200 -91.000 PHE 202 1.000 -49.772 7.046 2.222 -99.200 -91.000 TYR 216 0.840 -37.824 11.797 15.468 -99.200 -91.000 HIS 217 0.900 -32.054 10.158 8.899 -99.200 -91.000 TYR 219 0.840 -31.784 11.377 17.028 -99.200 -91.000 TYR 249 0.840 -40.386 17.708 -1.735 -99.200 -91.000 PHE 253 1.000 -45.092 15.562 0.477 -99.200 -91.000 HIS 277 0.900 -54.680 16.098 1.069 -99.200 -91.000 PHE 279 1.000 -48.849 14.933 -2.643 -99.200 -91.000 PHE 280 1.000 -52.052 10.921 -1.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dakD1 ALA 7 HA -0.05 -0.04 0.14 -0.75 4.34 3.64 3dakD1 ALA 7 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.30 3dakD1 LEU 8 H -0.15 0.18 0.06 -0.55 8.37 7.91 3dakD1 LEU 8 HA -0.11 0.06 0.55 -0.75 4.35 4.10 3dakD1 LEU 8 HB2 -0.18 -0.02 0.11 -0.04 1.64 1.52 3dakD1 LEU 8 HB3 -0.28 -0.00 -0.07 -0.04 1.64 1.24 3dakD1 LEU 8 HG -0.17 0.00 -0.04 -0.04 1.64 1.40 3dakD1 LEU 8 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.79 3dakD1 LEU 8 HD23 -0.16 0.02 0.01 -0.04 0.89 0.73 3dakD1 PRO 9 HA -0.05 0.10 0.45 -0.51 4.44 4.43 3dakD1 PRO 9 HB2 0.03 0.08 -0.05 -0.04 2.28 2.31 3dakD1 PRO 9 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 3dakD1 PRO 9 HG2 -0.04 -0.05 -0.03 -0.04 2.03 1.87 3dakD1 PRO 9 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 3dakD1 PRO 9 HD2 -0.09 0.01 0.19 -0.04 3.68 3.75 3dakD1 PRO 9 HD3 -0.06 0.20 0.21 -0.04 3.65 3.97 3dakD1 TRP 10 H 0.18 0.16 0.10 -0.55 7.97 7.86 3dakD1 TRP 10 HA -0.04 -0.01 0.48 -0.75 4.62 4.29 3dakD1 TRP 10 HB2 0.02 0.10 0.05 -0.04 3.23 3.36 3dakD1 TRP 10 HB3 0.09 -0.00 -0.18 -0.04 3.23 3.10 3dakD1 TRP 10 HD1 -0.09 0.07 0.05 -0.04 7.22 7.21 3dakD1 TRP 10 HE1 -0.61 0.02 -0.04 -0.04 10.20 9.53 3dakD1 TRP 10 HE3 0.15 -0.00 -0.06 -0.04 7.59 7.64 3dakD1 TRP 10 HZ2 -0.90 0.02 -0.09 -0.04 7.44 6.43 3dakD1 TRP 10 HZ3 0.08 -0.06 -0.08 -0.04 7.13 7.03 3dakD1 TRP 10 HH2 -0.12 -0.01 -0.13 -0.04 7.19 6.88 3dakD1 SER 11 H 0.12 0.06 0.10 -0.55 8.46 8.20 3dakD1 SER 11 HA 0.03 0.06 0.38 -0.75 4.49 4.22 3dakD1 SER 11 HB2 -0.09 0.08 0.12 -0.04 3.95 4.02 3dakD1 SER 11 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 3dakD1 ILE 12 H -0.04 0.14 0.13 -0.55 8.25 7.93 3dakD1 ILE 12 HA -0.43 0.22 0.66 -0.75 4.18 3.88 3dakD1 ILE 12 HB -0.12 -0.04 0.17 -0.04 1.89 1.86 3dakD1 ILE 12 HG12 -0.02 0.03 0.05 -0.04 1.49 1.51 3dakD1 ILE 12 HG13 -0.10 -0.05 -0.14 -0.04 1.21 0.88 3dakD1 ILE 12 HG23 0.12 0.05 -0.04 -0.04 0.93 1.01 3dakD1 ILE 12 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3dakD1 ASN 13 H -0.13 0.08 -0.09 -0.55 8.53 7.84 3dakD1 ASN 13 HA -0.22 0.17 0.78 -0.75 4.76 4.74 3dakD1 ASN 13 HB2 -0.09 0.06 0.06 -0.04 2.88 2.87 3dakD1 ASN 13 HB3 -0.07 -0.01 0.11 -0.04 2.79 2.78 3dakD1 ASN 13 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.99 3dakD1 ASN 13 HD22 -0.05 0.05 -0.01 -0.04 7.74 7.69 3dakD1 ARG 14 H -0.20 0.25 0.12 -0.55 8.46 8.08 3dakD1 ARG 14 HA 0.23 0.10 0.31 -0.75 4.34 4.24 3dakD1 ARG 14 HB2 -0.11 0.06 0.08 -0.04 1.90 1.88 3dakD1 ARG 14 HB3 -0.06 -0.00 0.07 -0.04 1.80 1.77 3dakD1 ARG 14 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 3dakD1 ARG 14 HG3 -0.55 -0.02 -0.01 -0.04 1.67 1.05 3dakD1 ARG 14 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 3dakD1 ARG 14 HD3 0.08 0.03 -0.30 -0.04 3.22 3.00 3dakD1 ASP 15 H 0.01 0.03 -0.29 -0.55 8.40 7.60 3dakD1 ASP 15 HA 0.08 0.17 0.52 -0.75 4.63 4.65 3dakD1 ASP 15 HB2 -0.00 -0.02 -0.03 -0.04 2.71 2.61 3dakD1 ASP 15 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 3dakD1 ASP 16 H 0.06 0.50 -0.44 -0.55 8.40 7.98 3dakD1 ASP 16 HA -0.07 0.15 0.75 -0.75 4.63 4.70 3dakD1 ASP 16 HB2 -0.18 0.20 0.10 -0.04 2.71 2.78 3dakD1 ASP 16 HB3 -0.34 -0.11 0.17 -0.04 2.70 2.38 3dakD1 TYR 17 H 0.25 0.40 -0.30 -0.55 8.29 8.09 3dakD1 TYR 17 HA 0.16 0.30 0.93 -0.75 4.56 5.19 3dakD1 TYR 17 HB2 0.40 0.06 0.02 -0.04 3.06 3.50 3dakD1 TYR 17 HB3 0.31 -0.03 -0.20 -0.04 2.98 3.02 3dakD1 TYR 17 HD2 0.22 0.02 -0.24 -0.04 7.15 7.11 3dakD1 TYR 17 HE2 0.19 -0.02 -0.28 -0.04 6.85 6.70 3dakD1 GLU 18 H 0.27 0.62 0.27 -0.55 8.60 9.20 3dakD1 GLU 18 HA 0.20 0.16 0.93 -0.75 4.29 4.83 3dakD1 GLU 18 HB2 0.18 0.04 0.01 -0.04 2.09 2.28 3dakD1 GLU 18 HB3 0.25 -0.09 0.19 -0.04 1.99 2.30 3dakD1 GLU 18 HG2 0.12 0.03 -0.31 -0.04 2.34 2.14 3dakD1 GLU 18 HG3 0.11 0.03 0.01 -0.04 2.34 2.46 3dakD1 LEU 19 H 0.17 0.16 0.07 -0.55 8.37 8.23 3dakD1 LEU 19 HA 0.07 0.10 0.56 -0.75 4.35 4.32 3dakD1 LEU 19 HB2 0.09 -0.03 0.11 -0.04 1.64 1.77 3dakD1 LEU 19 HB3 -0.00 0.09 0.00 -0.04 1.64 1.69 3dakD1 LEU 19 HG 0.23 0.00 -0.02 -0.04 1.64 1.81 3dakD1 LEU 19 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 3dakD1 LEU 19 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.42 3dakD1 GLN 20 H 0.03 0.75 0.15 -0.55 8.47 8.85 3dakD1 GLN 20 HA 0.04 0.17 0.76 -0.75 4.36 4.57 3dakD1 GLN 20 HB2 0.05 -0.05 -0.08 -0.04 2.15 2.03 3dakD1 GLN 20 HB3 0.04 -0.06 0.12 -0.04 2.02 2.07 3dakD1 GLN 20 HG2 0.06 0.04 -0.16 -0.04 2.40 2.29 3dakD1 GLN 20 HG3 0.10 0.07 -0.62 -0.04 2.39 1.90 3dakD1 GLN 20 HE21 0.08 -0.01 -0.09 -0.04 6.97 6.91 3dakD1 GLN 20 HE22 0.05 0.03 -0.09 -0.04 7.69 7.64 3dakD1 GLU 21 H 0.02 0.07 0.10 -0.55 8.60 8.25 3dakD1 GLU 21 HA 0.00 0.07 0.28 -0.75 4.29 3.89 3dakD1 GLU 21 HB2 -0.00 0.11 0.02 -0.04 2.09 2.17 3dakD1 GLU 21 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3dakD1 GLU 21 HG2 -0.00 -0.12 -0.05 -0.04 2.34 2.13 3dakD1 GLU 21 HG3 0.00 0.08 -0.07 -0.04 2.34 2.31 3dakD1 VAL 22 H -0.01 0.13 0.20 -0.55 8.24 8.02 3dakD1 VAL 22 HA -0.04 0.09 0.82 -0.75 4.13 4.25 3dakD1 VAL 22 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 3dakD1 VAL 22 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.69 3dakD1 VAL 22 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 3dakD1 ILE 23 H -0.04 0.46 0.39 -0.55 8.25 8.52 3dakD1 ILE 23 HA -0.02 0.12 0.64 -0.75 4.18 4.17 3dakD1 ILE 23 HB -0.03 -0.03 -0.01 -0.04 1.89 1.79 3dakD1 ILE 23 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 3dakD1 ILE 23 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.15 3dakD1 ILE 23 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 3dakD1 ILE 23 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.68 3dakD1 GLY 24 H -0.04 0.41 0.27 -0.55 8.43 8.53 3dakD1 GLY 24 HA2 -0.02 0.16 0.78 -0.51 4.01 4.42 3dakD1 GLY 24 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 3dakD1 SER 25 H -0.01 0.21 0.18 -0.55 8.46 8.28 3dakD1 SER 25 HA -0.03 0.18 1.01 -0.75 4.49 4.90 3dakD1 SER 25 HB2 -0.02 0.02 0.16 -0.04 3.95 4.08 3dakD1 SER 25 HB3 -0.02 -0.03 0.00 -0.04 3.93 3.85 3dakD1 GLY 26 H -0.01 0.36 0.22 -0.55 8.43 8.44 3dakD1 GLY 26 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 3dakD1 GLY 26 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 3dakD1 ALA 27 H -0.00 0.14 0.14 -0.55 8.40 8.13 3dakD1 ALA 27 HA 0.00 0.13 0.64 -0.75 4.34 4.36 3dakD1 ALA 27 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 3dakD1 THR 28 H -0.00 0.04 0.01 -0.55 8.28 7.79 3dakD1 THR 28 HA 0.00 0.08 0.27 -0.75 4.39 3.99 3dakD1 THR 28 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 3dakD1 THR 28 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 3dakD1 ALA 29 H -0.01 0.14 -0.16 -0.55 8.40 7.83 3dakD1 ALA 29 HA -0.02 0.33 0.94 -0.75 4.34 4.83 3dakD1 ALA 29 HB3 -0.03 -0.02 -0.23 -0.04 1.41 1.09 3dakD1 VAL 30 H -0.07 0.49 0.33 -0.55 8.24 8.43 3dakD1 VAL 30 HA -0.05 0.23 0.89 -0.75 4.13 4.45 3dakD1 VAL 30 HB -0.12 -0.07 0.16 -0.04 2.12 2.05 3dakD1 VAL 30 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.74 3dakD1 VAL 30 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 3dakD1 VAL 31 H -0.06 0.67 0.35 -0.55 8.24 8.66 3dakD1 VAL 31 HA -0.12 0.33 1.05 -0.75 4.13 4.63 3dakD1 VAL 31 HB -0.05 -0.07 0.15 -0.04 2.12 2.11 3dakD1 VAL 31 HG13 -0.06 -0.00 -0.16 -0.04 0.97 0.70 3dakD1 VAL 31 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.73 3dakD1 GLN 32 H -0.15 0.63 0.29 -0.55 8.47 8.70 3dakD1 GLN 32 HA -0.07 0.12 1.03 -0.75 4.36 4.68 3dakD1 GLN 32 HB2 -0.16 -0.07 -0.23 -0.04 2.15 1.65 3dakD1 GLN 32 HB3 -0.23 -0.03 0.04 -0.04 2.02 1.77 3dakD1 GLN 32 HG2 -0.08 0.12 -0.10 -0.04 2.40 2.30 3dakD1 GLN 32 HG3 -0.06 0.08 -0.28 -0.04 2.39 2.09 3dakD1 GLN 32 HE21 -0.02 -0.08 -0.06 -0.04 6.97 6.77 3dakD1 GLN 32 HE22 -0.02 0.55 -0.04 -0.04 7.69 8.15 3dakD1 ALA 33 H -0.02 0.48 0.23 -0.55 8.40 8.54 3dakD1 ALA 33 HA 0.01 0.25 0.84 -0.75 4.34 4.69 3dakD1 ALA 33 HB3 0.03 -0.04 0.12 -0.04 1.41 1.47 3dakD1 ALA 34 H 0.09 0.65 0.33 -0.55 8.40 8.93 3dakD1 ALA 34 HA 0.14 0.21 0.59 -0.75 4.34 4.53 3dakD1 ALA 34 HB3 0.16 -0.01 -0.24 -0.04 1.41 1.28 3dakD1 TYR 35 H 0.28 0.63 0.28 -0.55 8.29 8.93 3dakD1 TYR 35 HA 0.12 0.18 1.00 -0.75 4.56 5.11 3dakD1 TYR 35 HB2 0.07 -0.02 0.00 -0.04 3.06 3.07 3dakD1 TYR 35 HB3 0.07 -0.02 0.15 -0.04 2.98 3.14 3dakD1 TYR 35 HD2 0.04 -0.05 -0.21 -0.04 7.15 6.89 3dakD1 TYR 35 HE2 0.00 0.02 -0.19 -0.04 6.85 6.65 3dakD1 CYS 36 H -0.19 0.90 0.32 -0.55 8.50 8.98 3dakD1 CYS 36 HA -0.39 0.24 0.97 -0.75 4.58 4.65 3dakD1 CYS 36 HB2 0.33 -0.00 0.00 -0.04 2.97 3.26 3dakD1 CYS 36 HB3 0.05 0.02 0.16 -0.04 2.97 3.16 3dakD1 ALA 37 H -0.32 0.85 0.31 -0.55 8.40 8.69 3dakD1 ALA 37 HA -0.32 0.02 0.26 -0.75 4.34 3.55 3dakD1 ALA 37 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3dakD1 PRO 38 HA -0.15 0.12 0.52 -0.51 4.44 4.43 3dakD1 PRO 38 HB2 -0.21 0.11 -0.02 -0.04 2.28 2.11 3dakD1 PRO 38 HB3 -0.14 0.01 0.11 -0.04 2.02 1.96 3dakD1 PRO 38 HG2 -0.29 0.01 0.02 -0.04 2.03 1.73 3dakD1 PRO 38 HG3 -0.19 -0.00 0.08 -0.04 2.03 1.88 3dakD1 PRO 38 HD2 -0.32 0.09 0.19 -0.04 3.68 3.59 3dakD1 PRO 38 HD3 -0.17 0.12 0.20 -0.04 3.65 3.75 3dakD1 LYS 39 H -0.37 0.06 -0.45 -0.55 8.42 7.10 3dakD1 LYS 39 HA -0.41 0.20 0.64 -0.75 4.32 4.00 3dakD1 LYS 39 HB2 -0.60 -0.05 -0.04 -0.04 1.87 1.14 3dakD1 LYS 39 HB3 -0.74 0.02 -0.00 -0.04 1.79 1.02 3dakD1 LYS 39 HG2 -0.94 -0.12 -0.11 -0.04 1.46 0.25 3dakD1 LYS 39 HG3 -3.07 -0.02 -0.08 -0.04 1.46 -1.75 3dakD1 LYS 39 HD2 -0.58 0.07 -0.13 -0.04 1.69 1.01 3dakD1 LYS 39 HD3 -0.74 0.10 -0.33 -0.04 1.68 0.67 3dakD1 LYS 39 HE2 -1.25 -0.09 -0.05 -0.04 2.99 1.56 3dakD1 LYS 39 HE3 -0.55 -0.00 -0.01 -0.04 2.99 2.39 3dakD1 LYS 40 H -0.29 0.20 -0.27 -0.55 8.42 7.51 3dakD1 LYS 40 HA -0.18 0.00 0.32 -0.75 4.32 3.71 3dakD1 LYS 40 HB2 -0.06 0.10 -0.20 -0.04 1.87 1.67 3dakD1 LYS 40 HB3 0.05 -0.08 0.21 -0.04 1.79 1.92 3dakD1 LYS 40 HG2 0.07 -0.09 0.03 -0.04 1.46 1.43 3dakD1 LYS 40 HG3 -0.01 0.24 0.08 -0.04 1.46 1.73 3dakD1 LYS 40 HD2 -0.09 0.09 -0.22 -0.04 1.69 1.43 3dakD1 LYS 40 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 3dakD1 LYS 40 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 3dakD1 LYS 40 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 3dakD1 GLU 41 H -0.33 0.37 0.02 -0.55 8.60 8.11 3dakD1 GLU 41 HA 0.10 0.13 0.90 -0.75 4.29 4.66 3dakD1 GLU 41 HB2 0.04 0.20 -0.26 -0.04 2.09 2.03 3dakD1 GLU 41 HB3 0.16 -0.09 -0.13 -0.04 1.99 1.89 3dakD1 GLU 41 HG2 0.23 0.08 -0.33 -0.04 2.34 2.28 3dakD1 GLU 41 HG3 0.15 -0.02 0.06 -0.04 2.34 2.50 3dakD1 LYS 42 H 0.17 0.18 0.17 -0.55 8.42 8.39 3dakD1 LYS 42 HA 0.22 0.21 0.92 -0.75 4.32 4.91 3dakD1 LYS 42 HB2 0.19 -0.01 0.13 -0.04 1.87 2.15 3dakD1 LYS 42 HB3 0.13 -0.02 0.20 -0.04 1.79 2.06 3dakD1 LYS 42 HG2 0.11 0.03 -0.07 -0.04 1.46 1.48 3dakD1 LYS 42 HG3 0.16 -0.01 -0.05 -0.04 1.46 1.52 3dakD1 LYS 42 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 3dakD1 LYS 42 HD3 0.08 -0.00 0.02 -0.04 1.68 1.73 3dakD1 LYS 42 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 3dakD1 LYS 42 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 3dakD1 VAL 43 H 0.19 0.86 0.45 -0.55 8.24 9.19 3dakD1 VAL 43 HA 0.14 0.07 0.94 -0.75 4.13 4.52 3dakD1 VAL 43 HB 0.08 0.21 0.16 -0.04 2.12 2.53 3dakD1 VAL 43 HG13 0.34 -0.00 -0.22 -0.04 0.97 1.05 3dakD1 VAL 43 HG23 0.28 -0.01 -0.20 -0.04 0.95 0.98 3dakD1 ALA 44 H -0.02 0.45 0.11 -0.55 8.40 8.40 3dakD1 ALA 44 HA -0.03 0.20 0.72 -0.75 4.34 4.47 3dakD1 ALA 44 HB3 -0.05 -0.01 -0.09 -0.04 1.41 1.22 3dakD1 ILE 45 H -0.13 0.77 0.22 -0.55 8.25 8.55 3dakD1 ILE 45 HA -0.19 0.40 0.92 -0.75 4.18 4.55 3dakD1 ILE 45 HB -0.44 0.00 0.02 -0.04 1.89 1.43 3dakD1 ILE 45 HG12 -0.16 0.04 -0.21 -0.04 1.49 1.12 3dakD1 ILE 45 HG13 -0.09 -0.05 -0.52 -0.04 1.21 0.51 3dakD1 ILE 45 HG23 -0.67 -0.02 -0.30 -0.04 0.93 -0.09 3dakD1 ILE 45 HD13 -0.12 -0.01 -0.23 -0.04 0.88 0.48 3dakD1 LYS 46 H -0.15 0.57 0.22 -0.55 8.42 8.51 3dakD1 LYS 46 HA -0.15 0.24 1.01 -0.75 4.32 4.67 3dakD1 LYS 46 HB2 -0.07 -0.01 0.05 -0.04 1.87 1.80 3dakD1 LYS 46 HB3 -0.07 -0.06 0.17 -0.04 1.79 1.79 3dakD1 LYS 46 HG2 -0.04 -0.05 -0.23 -0.04 1.46 1.10 3dakD1 LYS 46 HG3 -0.07 0.09 -0.16 -0.04 1.46 1.28 3dakD1 LYS 46 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 3dakD1 LYS 46 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 3dakD1 LYS 46 HE2 -0.01 -0.03 -0.15 -0.04 2.99 2.76 3dakD1 LYS 46 HE3 -0.02 0.01 -0.19 -0.04 2.99 2.76 3dakD1 ARG 47 H -0.21 0.82 0.31 -0.55 8.46 8.82 3dakD1 ARG 47 HA -0.23 0.20 0.82 -0.75 4.34 4.38 3dakD1 ARG 47 HB2 -0.19 -0.07 0.25 -0.04 1.90 1.85 3dakD1 ARG 47 HB3 -0.16 -0.02 0.00 -0.04 1.80 1.58 3dakD1 ARG 47 HG2 -1.11 -0.04 -0.24 -0.04 1.67 0.24 3dakD1 ARG 47 HG3 -0.50 0.10 -0.06 -0.04 1.67 1.17 3dakD1 ARG 47 HD2 -0.23 -0.03 -0.05 -0.04 3.22 2.87 3dakD1 ARG 47 HD3 -1.53 -0.01 -0.09 -0.04 3.22 1.55 3dakD1 ILE 48 H 0.04 0.77 0.32 -0.55 8.25 8.83 3dakD1 ILE 48 HA 0.00 0.24 0.91 -0.75 4.18 4.58 3dakD1 ILE 48 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 3dakD1 ILE 48 HG12 -0.00 0.02 -0.22 -0.04 1.49 1.24 3dakD1 ILE 48 HG13 -0.02 -0.04 -0.48 -0.04 1.21 0.63 3dakD1 ILE 48 HG23 0.03 -0.01 -0.29 -0.04 0.93 0.62 3dakD1 ILE 48 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 3dakD1 ASN 49 H 0.02 0.74 0.30 -0.55 8.53 9.05 3dakD1 ASN 49 HA 0.05 0.13 0.83 -0.75 4.76 5.01 3dakD1 ASN 49 HB2 0.03 0.09 0.14 -0.04 2.88 3.10 3dakD1 ASN 49 HB3 0.02 0.03 0.26 -0.04 2.79 3.06 3dakD1 ASN 49 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 3dakD1 ASN 49 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 3dakD1 LEU 50 H 0.04 0.48 0.36 -0.55 8.37 8.70 3dakD1 LEU 50 HA 0.03 0.02 0.22 -0.75 4.35 3.87 3dakD1 LEU 50 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 3dakD1 LEU 50 HB3 0.03 0.09 -0.11 -0.04 1.64 1.60 3dakD1 LEU 50 HG 0.04 0.04 -0.03 -0.04 1.64 1.64 3dakD1 LEU 50 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.69 3dakD1 LEU 50 HD23 0.03 -0.04 -0.25 -0.04 0.89 0.58 3dakD1 GLU 51 H 0.03 0.14 -0.04 -0.55 8.60 8.18 3dakD1 GLU 51 HA 0.02 0.13 0.53 -0.75 4.29 4.21 3dakD1 GLU 51 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 3dakD1 GLU 51 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 3dakD1 GLU 51 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 3dakD1 GLU 51 HG3 0.02 -0.04 0.12 -0.04 2.34 2.41 3dakD1 LYS 52 H 0.02 0.03 -0.11 -0.55 8.42 7.80 3dakD1 LYS 52 HA 0.01 0.05 0.35 -0.75 4.32 3.97 3dakD1 LYS 52 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 3dakD1 LYS 52 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 3dakD1 LYS 52 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 3dakD1 LYS 52 HG3 0.02 -0.13 0.08 -0.04 1.46 1.38 3dakD1 LYS 52 HD2 0.02 0.00 0.08 -0.04 1.69 1.74 3dakD1 LYS 52 HD3 0.01 0.11 0.06 -0.04 1.68 1.82 3dakD1 LYS 52 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3dakD1 LYS 52 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 3dakD1 CYS 53 H 0.02 0.49 -0.27 -0.55 8.50 8.19 3dakD1 CYS 53 HA 0.00 0.08 0.49 -0.75 4.58 4.40 3dakD1 CYS 53 HB2 0.03 0.00 -0.03 -0.04 2.97 2.93 3dakD1 CYS 53 HB3 0.02 -0.05 0.04 -0.04 2.97 2.94 3dakD1 GLN 54 H 0.01 0.50 -0.44 -0.55 8.47 8.01 3dakD1 GLN 54 HA 0.01 0.04 0.36 -0.75 4.36 4.02 3dakD1 GLN 54 HB2 -0.00 0.11 -0.16 -0.04 2.15 2.06 3dakD1 GLN 54 HB3 0.00 -0.08 0.18 -0.04 2.02 2.08 3dakD1 GLN 54 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 3dakD1 GLN 54 HG3 0.00 0.14 -0.16 -0.04 2.39 2.33 3dakD1 GLN 54 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 3dakD1 GLN 54 HE22 -0.00 0.05 0.01 -0.04 7.69 7.70 3dakD1 THR 55 H 0.03 0.38 -0.16 -0.55 8.28 7.97 3dakD1 THR 55 HA 0.05 0.15 0.79 -0.75 4.39 4.63 3dakD1 THR 55 HB 0.08 0.18 -0.16 -0.04 4.32 4.38 3dakD1 THR 55 HG23 0.06 -0.03 -0.20 -0.04 1.22 1.01 3dakD1 SER 56 H 0.05 0.20 0.18 -0.55 8.46 8.34 3dakD1 SER 56 HA 0.02 0.20 0.62 -0.75 4.49 4.58 3dakD1 SER 56 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 3dakD1 SER 56 HB3 0.02 0.18 -0.20 -0.04 3.93 3.89 3dakD1 MET 57 H 0.01 0.24 0.11 -0.55 8.47 8.29 3dakD1 MET 57 HA -0.00 0.08 0.35 -0.75 4.52 4.19 3dakD1 MET 57 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3dakD1 MET 57 HB3 0.00 0.07 0.01 -0.04 2.03 2.07 3dakD1 MET 57 HG2 0.01 -0.00 0.01 -0.04 2.63 2.61 3dakD1 MET 57 HG3 0.01 0.05 0.00 -0.04 2.56 2.59 3dakD1 MET 57 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 3dakD1 ASP 58 H 0.00 0.07 -0.27 -0.55 8.40 7.65 3dakD1 ASP 58 HA -0.01 0.12 0.50 -0.75 4.63 4.48 3dakD1 ASP 58 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 3dakD1 ASP 58 HB3 -0.00 0.09 -0.07 -0.04 2.70 2.68 3dakD1 GLU 59 H 0.00 0.08 -0.12 -0.55 8.60 8.02 3dakD1 GLU 59 HA -0.02 0.13 0.49 -0.75 4.29 4.13 3dakD1 GLU 59 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 3dakD1 GLU 59 HB3 0.05 -0.02 0.12 -0.04 1.99 2.11 3dakD1 GLU 59 HG2 0.11 -0.00 0.02 -0.04 2.34 2.42 3dakD1 GLU 59 HG3 0.10 0.04 0.09 -0.04 2.34 2.52 3dakD1 LEU 60 H -0.05 0.25 -0.46 -0.55 8.37 7.55 3dakD1 LEU 60 HA -0.30 0.14 0.50 -0.75 4.35 3.94 3dakD1 LEU 60 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 3dakD1 LEU 60 HB3 -0.10 -0.08 0.06 -0.04 1.64 1.48 3dakD1 LEU 60 HG 0.01 0.03 -0.10 -0.04 1.64 1.55 3dakD1 LEU 60 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 3dakD1 LEU 60 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 3dakD1 LEU 61 H -0.08 0.37 -0.24 -0.55 8.37 7.87 3dakD1 LEU 61 HA -0.06 0.01 0.26 -0.75 4.35 3.81 3dakD1 LEU 61 HB2 -0.05 0.10 0.14 -0.04 1.64 1.80 3dakD1 LEU 61 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.58 3dakD1 LEU 61 HG -0.02 0.10 0.10 -0.04 1.64 1.78 3dakD1 LEU 61 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.88 3dakD1 LEU 61 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3dakD1 LYS 62 H -0.13 0.22 -0.12 -0.55 8.42 7.85 3dakD1 LYS 62 HA -0.08 0.10 0.55 -0.75 4.32 4.14 3dakD1 LYS 62 HB2 -0.12 0.04 0.08 -0.04 1.87 1.83 3dakD1 LYS 62 HB3 -0.11 0.06 -0.02 -0.04 1.79 1.67 3dakD1 LYS 62 HG2 -0.05 0.03 0.05 -0.04 1.46 1.44 3dakD1 LYS 62 HG3 -0.06 -0.04 -0.00 -0.04 1.46 1.32 3dakD1 LYS 62 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3dakD1 LYS 62 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 3dakD1 LYS 62 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 3dakD1 LYS 62 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 3dakD1 GLU 63 H -0.27 0.16 -0.30 -0.55 8.60 7.64 3dakD1 GLU 63 HA -0.29 0.11 0.56 -0.75 4.29 3.92 3dakD1 GLU 63 HB2 -0.31 0.16 0.10 -0.04 2.09 2.00 3dakD1 GLU 63 HB3 -0.32 -0.17 -0.16 -0.04 1.99 1.30 3dakD1 GLU 63 HG2 -0.65 0.03 0.00 -0.04 2.34 1.67 3dakD1 GLU 63 HG3 -0.85 0.00 -0.07 -0.04 2.34 1.37 3dakD1 ILE 64 H -0.17 0.51 -0.03 -0.55 8.25 8.01 3dakD1 ILE 64 HA -0.25 -0.01 0.45 -0.75 4.18 3.62 3dakD1 ILE 64 HB -0.06 0.10 0.13 -0.04 1.89 2.01 3dakD1 ILE 64 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.36 3dakD1 ILE 64 HG13 -0.11 -0.00 0.02 -0.04 1.21 1.08 3dakD1 ILE 64 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 3dakD1 ILE 64 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3dakD1 GLN 65 H -0.09 0.56 -0.12 -0.55 8.47 8.28 3dakD1 GLN 65 HA -0.01 0.03 0.39 -0.75 4.36 4.01 3dakD1 GLN 65 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 3dakD1 GLN 65 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 3dakD1 GLN 65 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 3dakD1 GLN 65 HG3 -0.03 0.30 0.09 -0.04 2.39 2.71 3dakD1 GLN 65 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3dakD1 GLN 65 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3dakD1 ALA 66 H -0.11 0.40 -0.24 -0.55 8.40 7.91 3dakD1 ALA 66 HA 0.02 0.07 0.48 -0.75 4.34 4.16 3dakD1 ALA 66 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3dakD1 MET 67 H -0.22 0.46 -0.16 -0.55 8.47 8.00 3dakD1 MET 67 HA 0.04 0.04 0.46 -0.75 4.52 4.30 3dakD1 MET 67 HB2 -0.60 0.15 0.18 -0.04 2.15 1.84 3dakD1 MET 67 HB3 -0.99 -0.03 -0.03 -0.04 2.03 0.93 3dakD1 MET 67 HG2 -0.26 0.11 -0.04 -0.04 2.63 2.39 3dakD1 MET 67 HG3 -0.44 0.06 0.03 -0.04 2.56 2.17 3dakD1 MET 67 HE3 -0.11 -0.00 -0.00 -0.04 2.10 1.94 3dakD1 SER 68 H -0.13 0.46 -0.19 -0.55 8.46 8.06 3dakD1 SER 68 HA 0.36 0.10 0.48 -0.75 4.49 4.68 3dakD1 SER 68 HB2 0.26 -0.03 0.08 -0.04 3.95 4.22 3dakD1 SER 68 HB3 0.24 -0.07 0.03 -0.04 3.93 4.09 3dakD1 GLN 69 H -0.02 0.21 -0.60 -0.55 8.47 7.52 3dakD1 GLN 69 HA 0.09 0.11 0.82 -0.75 4.36 4.63 3dakD1 GLN 69 HB2 0.03 0.10 0.16 -0.04 2.15 2.40 3dakD1 GLN 69 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 3dakD1 GLN 69 HG2 0.06 -0.06 0.00 -0.04 2.40 2.36 3dakD1 GLN 69 HG3 0.04 0.13 -0.05 -0.04 2.39 2.47 3dakD1 GLN 69 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 3dakD1 GLN 69 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 3dakD1 CYS 70 H -0.14 0.25 -0.12 -0.55 8.50 7.93 3dakD1 CYS 70 HA 0.11 0.10 0.58 -0.75 4.58 4.62 3dakD1 CYS 70 HB2 0.10 -0.00 0.15 -0.04 2.97 3.18 3dakD1 CYS 70 HB3 -0.09 -0.09 -0.03 -0.04 2.97 2.72 3dakD1 HIS 71 H 0.11 0.32 0.22 -0.55 8.41 8.51 3dakD1 HIS 71 HA 0.02 0.14 0.88 -0.75 4.63 4.92 3dakD1 HIS 71 HB2 0.04 -0.01 0.05 -0.04 3.26 3.31 3dakD1 HIS 71 HB3 0.03 -0.04 -0.02 -0.04 3.20 3.12 3dakD1 HIS 71 HD2 0.11 0.02 -0.13 -0.04 6.97 6.93 3dakD1 HIS 71 HE1 0.28 0.06 -0.02 -0.04 7.75 8.04 3dakD1 HIS 72 H 0.01 0.46 0.21 -0.55 8.41 8.55 3dakD1 HIS 72 HA -0.34 0.16 0.66 -0.75 4.63 4.36 3dakD1 HIS 72 HB2 -1.40 0.14 -0.36 -0.04 3.26 1.60 3dakD1 HIS 72 HB3 -0.35 -0.06 -0.09 -0.04 3.20 2.66 3dakD1 HIS 72 HD2 -0.49 0.08 0.06 -0.04 6.97 6.57 3dakD1 HIS 72 HE1 -0.06 -0.00 -0.17 -0.04 7.75 7.47 3dakD1 PRO 73 HA -0.08 0.12 0.55 -0.51 4.44 4.52 3dakD1 PRO 73 HB2 -0.12 0.04 -0.03 -0.04 2.28 2.13 3dakD1 PRO 73 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 3dakD1 PRO 73 HG2 -0.50 0.02 0.06 -0.04 2.03 1.57 3dakD1 PRO 73 HG3 -0.30 0.06 0.07 -0.04 2.03 1.83 3dakD1 PRO 73 HD2 -1.50 0.11 0.23 -0.04 3.68 2.48 3dakD1 PRO 73 HD3 -0.39 0.17 0.14 -0.04 3.65 3.52 3dakD1 ASN 74 H 0.31 0.07 -0.30 -0.55 8.53 8.07 3dakD1 ASN 74 HA 0.05 0.39 1.07 -0.75 4.76 5.51 3dakD1 ASN 74 HB2 0.20 -0.09 0.09 -0.04 2.88 3.03 3dakD1 ASN 74 HB3 0.06 0.03 0.26 -0.04 2.79 3.10 3dakD1 ASN 74 HD21 0.02 -0.10 0.04 -0.04 7.03 6.96 3dakD1 ASN 74 HD22 0.03 0.57 0.21 -0.04 7.74 8.52 3dakD1 ILE 75 H 0.06 0.48 -0.38 -0.55 8.25 7.86 3dakD1 ILE 75 HA 0.04 0.07 0.88 -0.75 4.18 4.42 3dakD1 ILE 75 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 3dakD1 ILE 75 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 3dakD1 ILE 75 HG13 -0.03 -0.03 -0.32 -0.04 1.21 0.79 3dakD1 ILE 75 HG23 0.05 0.07 -0.09 -0.04 0.93 0.92 3dakD1 ILE 75 HD13 -0.08 0.02 -0.14 -0.04 0.88 0.65 3dakD1 VAL 76 H 0.05 0.52 -0.00 -0.55 8.24 8.26 3dakD1 VAL 76 HA 0.01 -0.03 0.22 -0.75 4.13 3.58 3dakD1 VAL 76 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 3dakD1 VAL 76 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 3dakD1 VAL 76 HG23 0.02 -0.02 -0.33 -0.04 0.95 0.58 3dakD1 SER 77 H -0.05 0.02 0.16 -0.55 8.46 8.05 3dakD1 SER 77 HA 0.07 0.17 0.44 -0.75 4.49 4.42 3dakD1 SER 77 HB2 -0.23 -0.18 0.17 -0.04 3.95 3.66 3dakD1 SER 77 HB3 -0.06 0.11 -0.09 -0.04 3.93 3.86 3dakD1 TYR 78 H 0.23 0.29 0.24 -0.55 8.29 8.49 3dakD1 TYR 78 HA -0.20 0.04 0.87 -0.75 4.56 4.51 3dakD1 TYR 78 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 3dakD1 TYR 78 HB3 0.10 0.18 0.15 -0.04 2.98 3.38 3dakD1 TYR 78 HD2 0.07 0.03 -0.16 -0.04 7.15 7.05 3dakD1 TYR 78 HE2 0.05 -0.04 -0.17 -0.04 6.85 6.65 3dakD1 TYR 79 H -0.63 0.76 0.40 -0.55 8.29 8.27 3dakD1 TYR 79 HA -0.55 0.17 0.76 -0.75 4.56 4.19 3dakD1 TYR 79 HB2 -0.97 -0.03 -0.12 -0.04 3.06 1.90 3dakD1 TYR 79 HB3 -2.22 -0.04 -0.08 -0.04 2.98 0.59 3dakD1 TYR 79 HD2 -0.78 0.08 -0.27 -0.04 7.15 6.14 3dakD1 TYR 79 HE2 -0.04 -0.00 -0.15 -0.04 6.85 6.61 3dakD1 THR 80 H -0.55 0.33 0.33 -0.55 8.28 7.84 3dakD1 THR 80 HA -0.29 0.13 0.37 -0.75 4.39 3.84 3dakD1 THR 80 HB 0.13 0.16 -0.22 -0.04 4.32 4.36 3dakD1 THR 80 HG23 0.30 0.02 -0.25 -0.04 1.22 1.25 3dakD1 SER 81 H 0.19 0.34 0.23 -0.55 8.46 8.67 3dakD1 SER 81 HA -0.01 0.29 0.64 -0.75 4.49 4.65 3dakD1 SER 81 HB2 0.09 -0.04 0.04 -0.04 3.95 4.00 3dakD1 SER 81 HB3 0.25 0.00 0.12 -0.04 3.93 4.27 3dakD1 PHE 82 H -0.25 0.51 0.35 -0.55 8.34 8.39 3dakD1 PHE 82 HA 0.01 0.07 0.62 -0.75 4.62 4.57 3dakD1 PHE 82 HB2 -0.07 0.05 0.10 -0.04 3.15 3.19 3dakD1 PHE 82 HB3 0.01 0.12 0.05 -0.04 3.06 3.20 3dakD1 PHE 82 HD2 -0.14 0.04 -0.37 -0.04 7.28 6.78 3dakD1 PHE 82 HE2 -0.35 0.01 -0.22 -0.04 7.38 6.78 3dakD1 PHE 82 HZ -0.32 0.01 -0.27 -0.04 7.32 6.69 3dakD1 VAL 83 H 0.08 0.17 0.19 -0.55 8.24 8.12 3dakD1 VAL 83 HA -0.09 0.20 0.90 -0.75 4.13 4.38 3dakD1 VAL 83 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 3dakD1 VAL 83 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 3dakD1 VAL 83 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 3dakD1 VAL 84 H -0.32 0.48 0.14 -0.55 8.24 7.99 3dakD1 VAL 84 HA -0.22 0.13 0.74 -0.75 4.13 4.03 3dakD1 VAL 84 HB -0.96 -0.03 0.12 -0.04 2.12 1.22 3dakD1 VAL 84 HG13 -0.24 -0.00 -0.04 -0.04 0.97 0.65 3dakD1 VAL 84 HG23 -1.10 0.01 -0.17 -0.04 0.95 -0.34 3dakD1 LYS 85 H -0.07 0.20 -0.00 -0.55 8.42 8.00 3dakD1 LYS 85 HA -0.01 0.06 0.37 -0.75 4.32 3.98 3dakD1 LYS 85 HB2 0.02 0.06 -0.05 -0.04 1.87 1.86 3dakD1 LYS 85 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 3dakD1 LYS 85 HG2 -0.01 0.03 0.05 -0.04 1.46 1.50 3dakD1 LYS 85 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 3dakD1 LYS 85 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3dakD1 LYS 85 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 3dakD1 LYS 85 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 3dakD1 LYS 85 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3dakD1 ASP 86 H 0.04 0.16 0.34 -0.55 8.40 8.38 3dakD1 ASP 86 HA 0.02 0.21 0.94 -0.75 4.63 5.05 3dakD1 ASP 86 HB2 0.03 -0.12 0.22 -0.04 2.71 2.80 3dakD1 ASP 86 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 3dakD1 GLU 87 H 0.06 0.57 0.16 -0.55 8.60 8.85 3dakD1 GLU 87 HA 0.10 0.27 1.11 -0.75 4.29 5.01 3dakD1 GLU 87 HB2 0.39 0.04 0.07 -0.04 2.09 2.55 3dakD1 GLU 87 HB3 0.31 0.01 -0.09 -0.04 1.99 2.18 3dakD1 GLU 87 HG2 0.10 0.03 -0.31 -0.04 2.34 2.12 3dakD1 GLU 87 HG3 0.13 -0.13 -0.18 -0.04 2.34 2.11 3dakD1 LEU 88 H 0.10 0.59 0.34 -0.55 8.37 8.85 3dakD1 LEU 88 HA 0.03 0.14 0.84 -0.75 4.35 4.61 3dakD1 LEU 88 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 3dakD1 LEU 88 HB3 0.05 -0.00 0.13 -0.04 1.64 1.77 3dakD1 LEU 88 HG 0.03 0.03 -0.40 -0.04 1.64 1.26 3dakD1 LEU 88 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 3dakD1 LEU 88 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3dakD1 TRP 89 H -0.02 0.72 0.28 -0.55 7.97 8.40 3dakD1 TRP 89 HA -0.23 0.28 0.94 -0.75 4.62 4.86 3dakD1 TRP 89 HB2 -1.12 0.07 0.14 -0.04 3.23 2.28 3dakD1 TRP 89 HB3 -0.65 0.01 -0.14 -0.04 3.23 2.41 3dakD1 TRP 89 HD1 -0.15 -0.15 -0.78 -0.04 7.22 6.09 3dakD1 TRP 89 HE1 -0.05 -0.01 -0.08 -0.04 10.20 10.02 3dakD1 TRP 89 HE3 -0.35 0.01 -0.17 -0.04 7.59 7.04 3dakD1 TRP 89 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 3dakD1 TRP 89 HZ3 0.10 0.04 -0.11 -0.04 7.13 7.11 3dakD1 TRP 89 HH2 0.08 0.03 -0.06 -0.04 7.19 7.20 3dakD1 LEU 90 H -0.07 0.67 0.28 -0.55 8.37 8.70 3dakD1 LEU 90 HA 0.03 0.20 1.00 -0.75 4.35 4.82 3dakD1 LEU 90 HB2 -0.02 -0.11 0.21 -0.04 1.64 1.68 3dakD1 LEU 90 HB3 0.09 0.07 0.04 -0.04 1.64 1.80 3dakD1 LEU 90 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 3dakD1 LEU 90 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3dakD1 LEU 90 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 3dakD1 VAL 91 H -0.15 0.79 0.35 -0.55 8.24 8.68 3dakD1 VAL 91 HA -0.16 0.22 0.82 -0.75 4.13 4.25 3dakD1 VAL 91 HB -0.15 -0.12 0.12 -0.04 2.12 1.94 3dakD1 VAL 91 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3dakD1 VAL 91 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.61 3dakD1 MET 92 H -0.21 0.67 0.41 -0.55 8.47 8.79 3dakD1 MET 92 HA -0.72 0.17 1.02 -0.75 4.52 4.24 3dakD1 MET 92 HB2 -0.21 0.10 0.04 -0.04 2.15 2.03 3dakD1 MET 92 HB3 -0.14 -0.06 -0.27 -0.04 2.03 1.52 3dakD1 MET 92 HG2 -0.13 0.13 -0.12 -0.04 2.63 2.47 3dakD1 MET 92 HG3 -0.13 0.11 -0.31 -0.04 2.56 2.19 3dakD1 MET 92 HE3 -0.03 0.02 -0.15 -0.04 2.10 1.91 3dakD1 LYS 93 H -0.62 0.51 0.22 -0.55 8.42 7.98 3dakD1 LYS 93 HA -0.06 0.06 0.55 -0.75 4.32 4.12 3dakD1 LYS 93 HB2 -0.19 0.06 0.13 -0.04 1.87 1.83 3dakD1 LYS 93 HB3 -0.13 -0.10 0.10 -0.04 1.79 1.61 3dakD1 LYS 93 HG2 0.03 0.10 -0.31 -0.04 1.46 1.24 3dakD1 LYS 93 HG3 0.13 0.03 0.05 -0.04 1.46 1.63 3dakD1 LYS 93 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.51 3dakD1 LYS 93 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 3dakD1 LYS 93 HE2 0.13 0.03 0.01 -0.04 2.99 3.12 3dakD1 LYS 93 HE3 0.13 0.01 0.03 -0.04 2.99 3.11 3dakD1 LEU 94 H 0.06 0.25 0.24 -0.55 8.37 8.37 3dakD1 LEU 94 HA -0.01 0.06 0.58 -0.75 4.35 4.24 3dakD1 LEU 94 HB2 0.05 -0.07 -0.30 -0.04 1.64 1.27 3dakD1 LEU 94 HB3 0.07 0.15 0.13 -0.04 1.64 1.95 3dakD1 LEU 94 HG 0.03 -0.10 -0.28 -0.04 1.64 1.25 3dakD1 LEU 94 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 3dakD1 LEU 94 HD23 0.06 0.02 -0.11 -0.04 0.89 0.81 3dakD1 LEU 95 H -0.00 0.25 0.02 -0.55 8.37 8.09 3dakD1 LEU 95 HA 0.02 0.12 0.89 -0.75 4.35 4.62 3dakD1 LEU 95 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 3dakD1 LEU 95 HB3 0.01 0.15 -0.05 -0.04 1.64 1.71 3dakD1 LEU 95 HG 0.01 0.01 -0.39 -0.04 1.64 1.23 3dakD1 LEU 95 HD13 0.02 0.02 -0.17 -0.04 0.93 0.76 3dakD1 LEU 95 HD23 -0.01 -0.00 -0.27 -0.04 0.89 0.57 3dakD1 SER 96 H 0.02 0.20 -0.01 -0.55 8.46 8.12 3dakD1 SER 96 HA 0.01 0.08 0.29 -0.75 4.49 4.12 3dakD1 SER 96 HB2 0.01 0.06 0.01 -0.04 3.95 4.00 3dakD1 SER 96 HB3 0.02 0.01 0.03 -0.04 3.93 3.96 3dakD1 GLY 97 H 0.01 -0.00 -0.10 -0.55 8.43 7.79 3dakD1 GLY 97 HA2 0.01 0.03 0.36 -0.51 4.01 3.89 3dakD1 GLY 97 HA3 0.01 0.09 0.12 -0.51 4.01 3.72 3dakD1 GLY 98 H 0.01 0.26 -0.55 -0.55 8.43 7.61 3dakD1 GLY 98 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 3dakD1 GLY 98 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 3dakD1 SER 99 H 0.00 0.06 0.23 -0.55 8.46 8.20 3dakD1 SER 99 HA 0.01 0.34 0.93 -0.75 4.49 5.02 3dakD1 SER 99 HB2 0.01 0.15 0.12 -0.04 3.95 4.20 3dakD1 SER 99 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 3dakD1 VAL 100 H 0.01 0.71 0.34 -0.55 8.24 8.75 3dakD1 VAL 100 HA 0.02 0.09 0.60 -0.75 4.13 4.09 3dakD1 VAL 100 HB 0.01 0.06 0.22 -0.04 2.12 2.37 3dakD1 VAL 100 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 3dakD1 VAL 100 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 3dakD1 LEU 101 H 0.01 0.23 -0.27 -0.55 8.37 7.79 3dakD1 LEU 101 HA 0.00 0.10 0.38 -0.75 4.35 4.08 3dakD1 LEU 101 HB2 0.00 -0.14 -0.21 -0.04 1.64 1.25 3dakD1 LEU 101 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 3dakD1 LEU 101 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 3dakD1 LEU 101 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3dakD1 LEU 101 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 3dakD1 ASP 102 H 0.01 0.06 -0.18 -0.55 8.40 7.74 3dakD1 ASP 102 HA 0.01 0.05 0.53 -0.75 4.63 4.47 3dakD1 ASP 102 HB2 0.00 0.26 0.15 -0.04 2.71 3.08 3dakD1 ASP 102 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 3dakD1 ILE 103 H 0.02 0.31 -0.33 -0.55 8.25 7.70 3dakD1 ILE 103 HA 0.08 0.06 0.46 -0.75 4.18 4.03 3dakD1 ILE 103 HB 0.03 0.16 0.16 -0.04 1.89 2.20 3dakD1 ILE 103 HG12 0.04 -0.01 0.01 -0.04 1.49 1.49 3dakD1 ILE 103 HG13 0.03 0.14 0.06 -0.04 1.21 1.39 3dakD1 ILE 103 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3dakD1 ILE 103 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 3dakD1 ILE 104 H 0.02 0.46 0.01 -0.55 8.25 8.18 3dakD1 ILE 104 HA 0.01 0.06 0.50 -0.75 4.18 3.99 3dakD1 ILE 104 HB -0.01 0.02 0.18 -0.04 1.89 2.04 3dakD1 ILE 104 HG12 -0.00 0.03 0.05 -0.04 1.49 1.53 3dakD1 ILE 104 HG13 0.00 0.12 0.08 -0.04 1.21 1.37 3dakD1 ILE 104 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 3dakD1 ILE 104 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 3dakD1 LYS 105 H 0.01 0.64 -0.12 -0.55 8.42 8.40 3dakD1 LYS 105 HA -0.02 0.02 0.39 -0.75 4.32 3.96 3dakD1 LYS 105 HB2 0.02 0.11 0.16 -0.04 1.87 2.11 3dakD1 LYS 105 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 3dakD1 LYS 105 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 3dakD1 LYS 105 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 3dakD1 LYS 105 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 3dakD1 LYS 105 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3dakD1 LYS 105 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 3dakD1 LYS 105 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.83 3dakD1 HIS 106 H 0.12 0.36 -0.35 -0.55 8.41 7.99 3dakD1 HIS 106 HA -0.01 0.02 0.47 -0.75 4.63 4.36 3dakD1 HIS 106 HB2 -0.00 0.10 0.15 -0.04 3.26 3.46 3dakD1 HIS 106 HB3 -0.00 0.10 0.15 -0.04 3.20 3.40 3dakD1 HIS 106 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.90 3dakD1 HIS 106 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.70 3dakD1 ILE 107 H 0.03 0.57 -0.06 -0.55 8.25 8.24 3dakD1 ILE 107 HA -0.11 0.02 0.46 -0.75 4.18 3.80 3dakD1 ILE 107 HB 0.01 0.08 0.15 -0.04 1.89 2.09 3dakD1 ILE 107 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 3dakD1 ILE 107 HG13 -0.04 -0.08 0.02 -0.04 1.21 1.07 3dakD1 ILE 107 HG23 0.05 -0.00 -0.31 -0.04 0.93 0.63 3dakD1 ILE 107 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 3dakD1 VAL 108 H -0.05 0.59 -0.16 -0.55 8.24 8.07 3dakD1 VAL 108 HA -0.35 -0.03 0.45 -0.75 4.13 3.45 3dakD1 VAL 108 HB -0.14 0.07 0.11 -0.04 2.12 2.12 3dakD1 VAL 108 HG13 -0.41 -0.01 -0.08 -0.04 0.97 0.43 3dakD1 VAL 108 HG23 -0.21 0.03 -0.01 -0.04 0.95 0.72 3dakD1 ALA 109 H -0.03 0.55 -0.13 -0.55 8.40 8.24 3dakD1 ALA 109 HA -0.02 0.02 0.49 -0.75 4.34 4.07 3dakD1 ALA 109 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 3dakD1 LYS 110 H -0.06 0.39 -0.29 -0.55 8.42 7.90 3dakD1 LYS 110 HA -0.02 0.06 0.61 -0.75 4.32 4.21 3dakD1 LYS 110 HB2 -0.12 0.09 0.16 -0.04 1.87 1.96 3dakD1 LYS 110 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.69 3dakD1 LYS 110 HG2 -0.11 -0.06 0.05 -0.04 1.46 1.30 3dakD1 LYS 110 HG3 -0.24 0.03 0.04 -0.04 1.46 1.24 3dakD1 LYS 110 HD2 -0.72 0.04 -0.12 -0.04 1.69 0.85 3dakD1 LYS 110 HD3 -0.21 -0.02 0.00 -0.04 1.68 1.41 3dakD1 LYS 110 HE2 -0.11 -0.02 0.00 -0.04 2.99 2.81 3dakD1 LYS 110 HE3 -0.28 -0.02 -0.01 -0.04 2.99 2.64 3dakD1 GLY 111 H 0.04 0.31 -0.48 -0.55 8.43 7.76 3dakD1 GLY 111 HA2 0.22 0.03 0.33 -0.51 4.01 4.08 3dakD1 GLY 111 HA3 0.07 0.08 0.59 -0.51 4.01 4.24 3dakD1 GLU 112 H 0.10 0.51 -0.00 -0.55 8.60 8.66 3dakD1 GLU 112 HA 0.01 0.12 0.52 -0.75 4.29 4.18 3dakD1 GLU 112 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3dakD1 GLU 112 HB3 -0.00 0.01 0.21 -0.04 1.99 2.16 3dakD1 GLU 112 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.24 3dakD1 GLU 112 HG3 -0.01 0.07 -0.22 -0.04 2.34 2.14 3dakD1 HIS 113 H 0.19 0.03 -0.38 -0.55 8.41 7.69 3dakD1 HIS 113 HA 0.00 0.45 0.57 -0.75 4.63 4.89 3dakD1 HIS 113 HB2 -0.00 0.01 -0.11 -0.04 3.26 3.12 3dakD1 HIS 113 HB3 -0.01 -0.06 -0.28 -0.04 3.20 2.81 3dakD1 HIS 113 HD2 -0.00 0.03 -0.14 -0.04 6.97 6.81 3dakD1 HIS 113 HE1 -0.00 0.02 0.03 -0.04 7.75 7.76 3dakD1 LYS 114 H -0.43 0.04 -0.04 -0.55 8.42 7.43 3dakD1 LYS 114 HA -0.24 -0.00 0.61 -0.75 4.32 3.94 3dakD1 LYS 114 HB2 -0.15 0.07 0.07 -0.04 1.87 1.82 3dakD1 LYS 114 HB3 -0.13 -0.07 0.08 -0.04 1.79 1.63 3dakD1 LYS 114 HG2 -0.29 -0.04 0.07 -0.04 1.46 1.15 3dakD1 LYS 114 HG3 -0.67 -0.07 0.07 -0.04 1.46 0.75 3dakD1 LYS 114 HD2 -0.10 0.16 0.11 -0.04 1.69 1.82 3dakD1 LYS 114 HD3 -0.09 -0.06 0.05 -0.04 1.68 1.54 3dakD1 LYS 114 HE2 -0.08 -0.03 0.05 -0.04 2.99 2.90 3dakD1 LYS 114 HE3 -0.01 0.06 0.09 -0.04 2.99 3.08 3dakD1 SER 115 H -0.05 -0.00 0.17 -0.55 8.46 8.04 3dakD1 SER 115 HA -0.00 -0.13 0.37 -0.75 4.49 3.97 3dakD1 SER 115 HB2 -0.04 -0.12 0.15 -0.04 3.95 3.90 3dakD1 SER 115 HB3 -0.04 -0.09 -0.22 -0.04 3.93 3.54 3dakD1 GLY 116 H 0.02 0.37 -0.49 -0.55 8.43 7.79 3dakD1 GLY 116 HA2 0.20 0.09 0.37 -0.51 4.01 4.17 3dakD1 GLY 116 HA3 0.25 0.03 0.79 -0.51 4.01 4.57 3dakD1 VAL 117 H 0.16 0.53 0.21 -0.55 8.24 8.59 3dakD1 VAL 117 HA 0.08 0.14 0.80 -0.75 4.13 4.40 3dakD1 VAL 117 HB 0.03 0.18 0.02 -0.04 2.12 2.31 3dakD1 VAL 117 HG13 0.02 -0.05 -0.04 -0.04 0.97 0.87 3dakD1 VAL 117 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 3dakD1 LEU 118 H 0.06 0.53 0.28 -0.55 8.37 8.70 3dakD1 LEU 118 HA 0.03 0.10 0.75 -0.75 4.35 4.48 3dakD1 LEU 118 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 3dakD1 LEU 118 HB3 0.03 -0.11 0.03 -0.04 1.64 1.55 3dakD1 LEU 118 HG 0.02 0.10 0.08 -0.04 1.64 1.80 3dakD1 LEU 118 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 3dakD1 LEU 118 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 3dakD1 ASP 119 H 0.01 0.10 0.14 -0.55 8.40 8.09 3dakD1 ASP 119 HA -0.05 0.26 0.64 -0.75 4.63 4.73 3dakD1 ASP 119 HB2 -0.08 -0.08 0.18 -0.04 2.71 2.69 3dakD1 ASP 119 HB3 -0.07 0.17 0.11 -0.04 2.70 2.87 3dakD1 GLU 120 H -0.09 0.27 0.19 -0.55 8.60 8.42 3dakD1 GLU 120 HA -0.00 0.09 0.38 -0.75 4.29 4.01 3dakD1 GLU 120 HB2 -0.05 0.03 0.21 -0.04 2.09 2.24 3dakD1 GLU 120 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.95 3dakD1 GLU 120 HG2 0.05 -0.03 0.11 -0.04 2.34 2.43 3dakD1 GLU 120 HG3 -0.03 0.19 0.21 -0.04 2.34 2.68 3dakD1 SER 121 H -0.06 0.11 -0.11 -0.55 8.46 7.86 3dakD1 SER 121 HA -0.14 0.19 0.39 -0.75 4.49 4.18 3dakD1 SER 121 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 3dakD1 SER 121 HB3 -0.07 0.06 0.13 -0.04 3.93 4.01 3dakD1 THR 122 H -0.02 0.14 -0.28 -0.55 8.28 7.58 3dakD1 THR 122 HA 0.01 0.09 0.64 -0.75 4.39 4.37 3dakD1 THR 122 HB 0.02 0.03 0.05 -0.04 4.32 4.37 3dakD1 THR 122 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3dakD1 ILE 123 H 0.02 0.61 -0.11 -0.55 8.25 8.23 3dakD1 ILE 123 HA 0.07 0.02 0.48 -0.75 4.18 4.00 3dakD1 ILE 123 HB 0.05 0.07 0.02 -0.04 1.89 1.98 3dakD1 ILE 123 HG12 -0.00 -0.08 -0.07 -0.04 1.49 1.29 3dakD1 ILE 123 HG13 0.01 0.07 -0.17 -0.04 1.21 1.08 3dakD1 ILE 123 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 3dakD1 ILE 123 HD13 -0.15 0.03 -0.24 -0.04 0.88 0.48 3dakD1 ALA 124 H 0.01 0.47 -0.34 -0.55 8.40 7.99 3dakD1 ALA 124 HA 0.25 -0.01 0.31 -0.75 4.34 4.14 3dakD1 ALA 124 HB3 -0.36 0.07 -0.08 -0.04 1.41 0.99 3dakD1 THR 125 H 0.04 0.44 -0.21 -0.55 8.28 8.01 3dakD1 THR 125 HA 0.06 0.03 0.40 -0.75 4.39 4.13 3dakD1 THR 125 HB 0.04 0.11 0.18 -0.04 4.32 4.60 3dakD1 THR 125 HG23 0.03 0.00 -0.03 -0.04 1.22 1.17 3dakD1 ILE 126 H 0.08 0.47 -0.16 -0.55 8.25 8.10 3dakD1 ILE 126 HA 0.06 0.06 0.39 -0.75 4.18 3.94 3dakD1 ILE 126 HB 0.08 0.07 0.13 -0.04 1.89 2.12 3dakD1 ILE 126 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 3dakD1 ILE 126 HG13 0.05 0.19 0.12 -0.04 1.21 1.52 3dakD1 ILE 126 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 3dakD1 ILE 126 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 3dakD1 LEU 127 H 0.23 0.63 -0.14 -0.55 8.37 8.54 3dakD1 LEU 127 HA 0.24 -0.03 0.29 -0.75 4.35 4.10 3dakD1 LEU 127 HB2 0.60 0.17 0.08 -0.04 1.64 2.44 3dakD1 LEU 127 HB3 0.61 -0.05 -0.03 -0.04 1.64 2.13 3dakD1 LEU 127 HG 0.11 0.10 0.02 -0.04 1.64 1.83 3dakD1 LEU 127 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.62 3dakD1 LEU 127 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.62 3dakD1 ARG 128 H 0.22 0.53 -0.13 -0.55 8.46 8.53 3dakD1 ARG 128 HA -0.29 -0.01 0.53 -0.75 4.34 3.82 3dakD1 ARG 128 HB2 0.08 0.06 0.17 -0.04 1.90 2.17 3dakD1 ARG 128 HB3 0.07 0.17 0.15 -0.04 1.80 2.15 3dakD1 ARG 128 HG2 -0.04 -0.10 -0.20 -0.04 1.67 1.29 3dakD1 ARG 128 HG3 -0.04 0.03 0.05 -0.04 1.67 1.66 3dakD1 ARG 128 HD2 0.04 0.05 0.02 -0.04 3.22 3.29 3dakD1 ARG 128 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.08 3dakD1 GLU 129 H 0.06 0.40 -0.30 -0.55 8.60 8.21 3dakD1 GLU 129 HA 0.02 0.01 0.44 -0.75 4.29 4.01 3dakD1 GLU 129 HB2 0.05 0.12 0.13 -0.04 2.09 2.34 3dakD1 GLU 129 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3dakD1 GLU 129 HG2 0.04 0.36 0.16 -0.04 2.34 2.87 3dakD1 GLU 129 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 3dakD1 VAL 130 H 0.09 0.42 -0.10 -0.55 8.24 8.11 3dakD1 VAL 130 HA 0.03 0.04 0.52 -0.75 4.13 3.96 3dakD1 VAL 130 HB 0.29 0.09 0.14 -0.04 2.12 2.60 3dakD1 VAL 130 HG13 0.15 -0.03 -0.10 -0.04 0.97 0.95 3dakD1 VAL 130 HG23 0.07 0.04 -0.06 -0.04 0.95 0.97 3dakD1 LEU 131 H -0.02 0.84 -0.05 -0.55 8.37 8.59 3dakD1 LEU 131 HA -0.28 -0.09 0.34 -0.75 4.35 3.56 3dakD1 LEU 131 HB2 -0.30 0.16 0.19 -0.04 1.64 1.66 3dakD1 LEU 131 HB3 -0.30 -0.04 -0.03 -0.04 1.64 1.23 3dakD1 LEU 131 HG -0.69 0.08 -0.01 -0.04 1.64 0.98 3dakD1 LEU 131 HD13 -0.69 0.00 -0.17 -0.04 0.93 0.03 3dakD1 LEU 131 HD23 -0.94 -0.04 -0.00 -0.04 0.89 -0.13 3dakD1 GLU 132 H -0.08 0.68 -0.07 -0.55 8.60 8.58 3dakD1 GLU 132 HA -0.07 -0.02 0.53 -0.75 4.29 3.98 3dakD1 GLU 132 HB2 0.05 0.17 0.14 -0.04 2.09 2.42 3dakD1 GLU 132 HB3 0.13 -0.07 0.01 -0.04 1.99 2.02 3dakD1 GLU 132 HG2 -0.03 0.27 0.09 -0.04 2.34 2.64 3dakD1 GLU 132 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 3dakD1 GLY 133 H -0.07 0.52 -0.17 -0.55 8.43 8.17 3dakD1 GLY 133 HA2 -0.44 -0.04 0.36 -0.51 4.01 3.37 3dakD1 GLY 133 HA3 -0.11 0.15 0.29 -0.51 4.01 3.83 3dakD1 LEU 134 H -0.18 0.55 -0.11 -0.55 8.37 8.08 3dakD1 LEU 134 HA -0.36 0.02 0.51 -0.75 4.35 3.76 3dakD1 LEU 134 HB2 -0.24 0.09 0.15 -0.04 1.64 1.59 3dakD1 LEU 134 HB3 -0.39 -0.09 -0.01 -0.04 1.64 1.11 3dakD1 LEU 134 HG -0.10 0.19 -0.04 -0.04 1.64 1.65 3dakD1 LEU 134 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3dakD1 LEU 134 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.76 3dakD1 GLU 135 H -0.22 0.71 0.07 -0.55 8.60 8.62 3dakD1 GLU 135 HA -0.15 -0.13 0.50 -0.75 4.29 3.75 3dakD1 GLU 135 HB2 -0.12 0.24 0.18 -0.04 2.09 2.34 3dakD1 GLU 135 HB3 -0.08 0.05 -0.16 -0.04 1.99 1.76 3dakD1 GLU 135 HG2 -0.07 -0.14 0.05 -0.04 2.34 2.13 3dakD1 GLU 135 HG3 -0.09 -0.06 -0.17 -0.04 2.34 1.98 3dakD1 TYR 136 H -0.19 0.54 -0.28 -0.55 8.29 7.81 3dakD1 TYR 136 HA -0.18 0.02 0.42 -0.75 4.56 4.06 3dakD1 TYR 136 HB2 -0.64 -0.02 0.09 -0.04 3.06 2.44 3dakD1 TYR 136 HB3 -0.67 0.12 0.11 -0.04 2.98 2.50 3dakD1 TYR 136 HD2 -0.14 -0.01 -0.10 -0.04 7.15 6.86 3dakD1 TYR 136 HE2 -0.06 -0.04 -0.12 -0.04 6.85 6.59 3dakD1 LEU 137 H -0.26 0.41 -0.25 -0.55 8.37 7.73 3dakD1 LEU 137 HA -0.42 0.06 0.31 -0.75 4.35 3.54 3dakD1 LEU 137 HB2 -0.33 0.10 0.16 -0.04 1.64 1.53 3dakD1 LEU 137 HB3 -0.13 -0.10 -0.20 -0.04 1.64 1.17 3dakD1 LEU 137 HG -0.22 0.29 0.03 -0.04 1.64 1.70 3dakD1 LEU 137 HD13 -0.13 -0.05 -0.14 -0.04 0.93 0.57 3dakD1 LEU 137 HD23 -0.71 -0.01 -0.11 -0.04 0.89 0.03 3dakD1 HIS 138 H -0.28 0.53 -0.03 -0.55 8.41 8.09 3dakD1 HIS 138 HA -0.14 0.22 0.37 -0.75 4.63 4.33 3dakD1 HIS 138 HB2 -0.24 -0.04 0.18 -0.04 3.26 3.12 3dakD1 HIS 138 HB3 -0.63 -0.07 0.07 -0.04 3.20 2.53 3dakD1 HIS 138 HD2 0.07 0.43 0.04 -0.04 6.97 7.46 3dakD1 HIS 138 HE1 0.13 -0.04 -0.04 -0.04 7.75 7.76 3dakD1 LYS 139 H -0.17 0.55 0.04 -0.55 8.42 8.28 3dakD1 LYS 139 HA -0.19 0.01 0.46 -0.75 4.32 3.85 3dakD1 LYS 139 HB2 -0.11 -0.04 0.14 -0.04 1.87 1.83 3dakD1 LYS 139 HB3 -0.13 -0.10 0.16 -0.04 1.79 1.67 3dakD1 LYS 139 HG2 -0.18 0.29 0.14 -0.04 1.46 1.67 3dakD1 LYS 139 HG3 -0.15 0.03 -0.17 -0.04 1.46 1.13 3dakD1 LYS 139 HD2 -0.05 -0.05 -0.00 -0.04 1.69 1.54 3dakD1 LYS 139 HD3 -0.06 -0.08 -0.05 -0.04 1.68 1.45 3dakD1 LYS 139 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 3dakD1 LYS 139 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.98 3dakD1 ASN 140 H -0.25 0.23 -0.69 -0.55 8.53 7.27 3dakD1 ASN 140 HA -0.15 0.13 0.84 -0.75 4.76 4.83 3dakD1 ASN 140 HB2 -0.45 0.16 0.12 -0.04 2.88 2.66 3dakD1 ASN 140 HB3 -0.23 -0.06 0.15 -0.04 2.79 2.61 3dakD1 ASN 140 HD21 -0.43 -0.12 0.01 -0.04 7.03 6.45 3dakD1 ASN 140 HD22 -1.07 0.60 0.12 -0.04 7.74 7.34 3dakD1 GLY 141 H -0.11 0.52 -0.19 -0.55 8.43 8.09 3dakD1 GLY 141 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 3dakD1 GLY 141 HA3 -0.04 0.04 0.46 -0.51 4.01 3.96 3dakD1 GLN 142 H -0.01 0.55 0.06 -0.55 8.47 8.53 3dakD1 GLN 142 HA 0.12 0.15 0.83 -0.75 4.36 4.71 3dakD1 GLN 142 HB2 -0.04 -0.05 -0.04 -0.04 2.15 1.98 3dakD1 GLN 142 HB3 0.36 -0.06 -0.01 -0.04 2.02 2.28 3dakD1 GLN 142 HG2 -0.04 0.10 -0.31 -0.04 2.40 2.11 3dakD1 GLN 142 HG3 -0.05 -0.03 -0.07 -0.04 2.39 2.21 3dakD1 GLN 142 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.92 3dakD1 GLN 142 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 3dakD1 ILE 143 H 0.25 0.31 0.15 -0.55 8.25 8.41 3dakD1 ILE 143 HA 0.36 0.12 0.85 -0.75 4.18 4.75 3dakD1 ILE 143 HB 0.18 0.07 -0.09 -0.04 1.89 2.00 3dakD1 ILE 143 HG12 0.13 -0.05 -0.28 -0.04 1.49 1.25 3dakD1 ILE 143 HG13 0.10 0.03 -0.38 -0.04 1.21 0.92 3dakD1 ILE 143 HG23 0.26 -0.04 -0.09 -0.04 0.93 1.02 3dakD1 ILE 143 HD13 -0.05 0.03 -0.18 -0.04 0.88 0.64 3dakD1 HIS 144 H 0.43 0.08 0.08 -0.55 8.41 8.46 3dakD1 HIS 144 HA 0.42 0.19 0.77 -0.75 4.63 5.25 3dakD1 HIS 144 HB2 0.17 0.08 0.01 -0.04 3.26 3.49 3dakD1 HIS 144 HB3 0.20 -0.09 0.08 -0.04 3.20 3.34 3dakD1 HIS 144 HD2 0.25 0.01 -0.11 -0.04 6.97 7.08 3dakD1 HIS 144 HE1 0.10 0.19 -0.23 -0.04 7.75 7.76 3dakD1 ARG 145 H 0.33 0.02 0.01 -0.55 8.46 8.27 3dakD1 ARG 145 HA 0.20 0.01 0.22 -0.75 4.34 4.02 3dakD1 ARG 145 HB2 0.08 0.23 0.05 -0.04 1.90 2.23 3dakD1 ARG 145 HB3 0.11 0.07 -0.01 -0.04 1.80 1.94 3dakD1 ARG 145 HG2 0.31 0.05 -0.13 -0.04 1.67 1.86 3dakD1 ARG 145 HG3 0.23 -0.18 -0.49 -0.04 1.67 1.19 3dakD1 ARG 145 HD2 0.16 0.07 -0.14 -0.04 3.22 3.26 3dakD1 ARG 145 HD3 0.18 0.01 -0.13 -0.04 3.22 3.25 3dakD1 ASP 146 H 0.68 0.07 -0.64 -0.55 8.40 7.96 3dakD1 ASP 146 HA 0.17 0.29 0.75 -0.75 4.63 5.09 3dakD1 ASP 146 HB2 0.09 0.07 -0.19 -0.04 2.71 2.63 3dakD1 ASP 146 HB3 0.27 -0.03 0.02 -0.04 2.70 2.92 3dakD1 VAL 147 H 0.23 0.08 -0.20 -0.55 8.24 7.80 3dakD1 VAL 147 HA -0.05 0.10 0.44 -0.75 4.13 3.86 3dakD1 VAL 147 HB 0.15 -0.01 -0.08 -0.04 2.12 2.14 3dakD1 VAL 147 HG13 0.11 0.02 -0.22 -0.04 0.97 0.83 3dakD1 VAL 147 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 3dakD1 LYS 148 H 0.02 0.34 0.17 -0.55 8.42 8.39 3dakD1 LYS 148 HA 0.01 0.11 0.45 -0.75 4.32 4.14 3dakD1 LYS 148 HB2 0.03 -0.11 0.03 -0.04 1.87 1.78 3dakD1 LYS 148 HB3 0.05 0.27 -0.17 -0.04 1.79 1.90 3dakD1 LYS 148 HG2 0.08 0.27 -0.47 -0.04 1.46 1.30 3dakD1 LYS 148 HG3 0.05 -0.26 -0.20 -0.04 1.46 1.01 3dakD1 LYS 148 HD2 0.05 -0.01 -0.16 -0.04 1.69 1.53 3dakD1 LYS 148 HD3 0.04 -0.09 -0.10 -0.04 1.68 1.48 3dakD1 LYS 148 HE2 0.06 0.06 -0.19 -0.04 2.99 2.89 3dakD1 LYS 148 HE3 0.06 0.06 -0.14 -0.04 2.99 2.94 3dakD1 ALA 149 H -0.00 0.24 0.10 -0.55 8.40 8.19 3dakD1 ALA 149 HA 0.00 0.12 0.41 -0.75 4.34 4.11 3dakD1 ALA 149 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 3dakD1 GLY 150 H 0.02 0.16 -0.19 -0.55 8.43 7.86 3dakD1 GLY 150 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 3dakD1 GLY 150 HA3 0.02 0.11 0.23 -0.51 4.01 3.86 3dakD1 ASN 151 H 0.03 0.28 -0.52 -0.55 8.53 7.78 3dakD1 ASN 151 HA 0.05 0.14 0.75 -0.75 4.76 4.94 3dakD1 ASN 151 HB2 0.05 0.06 0.09 -0.04 2.88 3.04 3dakD1 ASN 151 HB3 0.08 0.05 0.15 -0.04 2.79 3.02 3dakD1 ASN 151 HD21 0.13 -0.07 -0.12 -0.04 7.03 6.93 3dakD1 ASN 151 HD22 0.20 0.62 0.06 -0.04 7.74 8.58 3dakD1 ILE 152 H 0.02 0.35 -0.20 -0.55 8.25 7.87 3dakD1 ILE 152 HA 0.02 0.22 0.93 -0.75 4.18 4.59 3dakD1 ILE 152 HB 0.02 -0.09 0.25 -0.04 1.89 2.03 3dakD1 ILE 152 HG12 0.02 0.04 -0.11 -0.04 1.49 1.39 3dakD1 ILE 152 HG13 0.01 0.10 -0.07 -0.04 1.21 1.21 3dakD1 ILE 152 HG23 0.03 0.02 -0.13 -0.04 0.93 0.80 3dakD1 ILE 152 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 3dakD1 LEU 153 H 0.02 0.79 0.26 -0.55 8.37 8.89 3dakD1 LEU 153 HA 0.02 0.18 0.73 -0.75 4.35 4.52 3dakD1 LEU 153 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 3dakD1 LEU 153 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 3dakD1 LEU 153 HG 0.02 -0.03 -0.19 -0.04 1.64 1.40 3dakD1 LEU 153 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3dakD1 LEU 153 HD23 0.01 0.00 -0.27 -0.04 0.89 0.60 3dakD1 LEU 154 H 0.01 0.73 0.18 -0.55 8.37 8.75 3dakD1 LEU 154 HA 0.02 0.33 0.99 -0.75 4.35 4.94 3dakD1 LEU 154 HB2 0.01 0.02 -0.18 -0.04 1.64 1.45 3dakD1 LEU 154 HB3 0.02 0.07 -0.09 -0.04 1.64 1.59 3dakD1 LEU 154 HG 0.02 -0.06 -0.28 -0.04 1.64 1.27 3dakD1 LEU 154 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 3dakD1 LEU 154 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 3dakD1 GLY 155 H 0.02 0.69 0.14 -0.55 8.43 8.74 3dakD1 GLY 155 HA2 0.02 0.04 0.72 -0.51 4.01 4.28 3dakD1 GLY 155 HA3 0.02 -0.04 0.35 -0.51 4.01 3.83 3dakD1 GLU 156 H 0.02 0.14 0.20 -0.55 8.60 8.42 3dakD1 GLU 156 HA 0.02 0.13 0.50 -0.75 4.29 4.18 3dakD1 GLU 156 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 3dakD1 GLU 156 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 3dakD1 GLU 156 HG2 0.03 0.08 0.10 -0.04 2.34 2.51 3dakD1 GLU 156 HG3 0.02 -0.08 0.15 -0.04 2.34 2.39 3dakD1 ASP 157 H 0.02 -0.04 -0.26 -0.55 8.40 7.57 3dakD1 ASP 157 HA 0.01 0.22 0.53 -0.75 4.63 4.63 3dakD1 ASP 157 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 3dakD1 ASP 157 HB3 0.02 0.00 0.05 -0.04 2.70 2.73 3dakD1 GLY 158 H 0.02 0.51 -0.45 -0.55 8.43 7.95 3dakD1 GLY 158 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 3dakD1 GLY 158 HA3 0.01 0.18 0.79 -0.51 4.01 4.49 3dakD1 SER 159 H 0.01 -0.11 -0.19 -0.55 8.46 7.62 3dakD1 SER 159 HA 0.01 0.15 0.42 -0.75 4.49 4.32 3dakD1 SER 159 HB2 0.01 0.16 -0.03 -0.04 3.95 4.05 3dakD1 SER 159 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 3dakD1 VAL 160 H 0.02 0.28 0.18 -0.55 8.24 8.17 3dakD1 VAL 160 HA 0.02 0.23 0.84 -0.75 4.13 4.47 3dakD1 VAL 160 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 3dakD1 VAL 160 HG13 0.04 0.01 -0.09 -0.04 0.97 0.90 3dakD1 VAL 160 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 3dakD1 GLN 161 H 0.02 0.63 0.21 -0.55 8.47 8.78 3dakD1 GLN 161 HA 0.03 0.28 0.75 -0.75 4.36 4.67 3dakD1 GLN 161 HB2 0.03 -0.08 -0.44 -0.04 2.15 1.61 3dakD1 GLN 161 HB3 0.03 0.15 -0.37 -0.04 2.02 1.78 3dakD1 GLN 161 HG2 0.02 -0.05 -0.45 -0.04 2.40 1.88 3dakD1 GLN 161 HG3 0.02 -0.07 -0.27 -0.04 2.39 2.03 3dakD1 GLN 161 HE21 0.02 -0.00 -0.10 -0.04 6.97 6.84 3dakD1 GLN 161 HE22 0.02 -0.13 -0.26 -0.04 7.69 7.27 3dakD1 ILE 162 H 0.02 0.73 0.26 -0.55 8.25 8.71 3dakD1 ILE 162 HA 0.00 0.20 0.87 -0.75 4.18 4.51 3dakD1 ILE 162 HB 0.00 -0.02 0.21 -0.04 1.89 2.03 3dakD1 ILE 162 HG12 -0.04 -0.06 0.03 -0.04 1.49 1.37 3dakD1 ILE 162 HG13 -0.01 0.11 0.15 -0.04 1.21 1.42 3dakD1 ILE 162 HG23 -0.22 0.03 -0.06 -0.04 0.93 0.64 3dakD1 ILE 162 HD13 -0.08 0.01 0.01 -0.04 0.88 0.78 3dakD1 ALA 163 H 0.05 0.82 0.43 -0.55 8.40 9.16 3dakD1 ALA 163 HA 0.10 0.08 0.75 -0.75 4.34 4.51 3dakD1 ALA 163 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 3dakD1 ASP 164 H 0.11 0.16 0.10 -0.55 8.40 8.21 3dakD1 ASP 164 HA 0.06 0.01 0.21 -0.75 4.63 4.16 3dakD1 ASP 164 HB2 0.18 0.19 -0.34 -0.04 2.71 2.70 3dakD1 ASP 164 HB3 0.06 -0.10 -0.00 -0.04 2.70 2.61 3dakD1 PHE 165 H 0.30 0.12 -0.40 -0.55 8.34 7.81 3dakD1 PHE 165 HA -0.26 0.07 0.47 -0.75 4.62 4.15 3dakD1 PHE 165 HB2 0.17 0.03 0.01 -0.04 3.15 3.32 3dakD1 PHE 165 HB3 0.03 0.04 0.05 -0.04 3.06 3.13 3dakD1 PHE 165 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 3dakD1 PHE 165 HE2 -0.02 0.13 -0.21 -0.04 7.38 7.24 3dakD1 PHE 165 HZ -0.03 0.02 -0.06 -0.04 7.32 7.21 3dakD1 GLY 166 H -0.67 0.25 0.20 -0.55 8.43 7.67 3dakD1 GLY 166 HA2 -0.70 0.10 0.31 -0.51 4.01 3.22 3dakD1 GLY 166 HA3 -0.55 0.13 0.46 -0.51 4.01 3.54 3dakD1 VAL 167 H -0.22 0.24 0.08 -0.55 8.24 7.80 3dakD1 VAL 167 HA -0.09 0.04 0.25 -0.75 4.13 3.58 3dakD1 VAL 167 HB -0.07 0.02 0.06 -0.04 2.12 2.09 3dakD1 VAL 167 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 3dakD1 VAL 167 HG23 -0.12 0.01 -0.03 -0.04 0.95 0.77 3dakD1 SER 168 H -0.05 0.17 -0.32 -0.55 8.46 7.71 3dakD1 SER 168 HA 0.02 0.04 0.24 -0.75 4.49 4.04 3dakD1 SER 168 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 3dakD1 SER 168 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 3dakD1 ALA 169 H -0.07 0.43 -0.13 -0.55 8.40 8.08 3dakD1 ALA 169 HA 0.00 0.01 0.41 -0.75 4.34 4.01 3dakD1 ALA 169 HB3 -0.20 0.02 0.03 -0.04 1.41 1.21 3dakD1 PHE 170 H 0.08 0.44 -0.28 -0.55 8.34 8.04 3dakD1 PHE 170 HA -0.04 0.10 0.36 -0.75 4.62 4.29 3dakD1 PHE 170 HB2 -0.11 0.03 0.03 -0.04 3.15 3.06 3dakD1 PHE 170 HB3 -0.09 0.13 0.13 -0.04 3.06 3.18 3dakD1 PHE 170 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.16 3dakD1 PHE 170 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.16 3dakD1 PHE 170 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 3dakD1 LEU 171 H 0.12 0.48 -0.11 -0.55 8.37 8.32 3dakD1 LEU 171 HA -0.18 -0.01 0.31 -0.75 4.35 3.72 3dakD1 LEU 171 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 3dakD1 LEU 171 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.58 3dakD1 LEU 171 HG 0.24 0.11 0.06 -0.04 1.64 2.01 3dakD1 LEU 171 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.79 3dakD1 LEU 171 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3dakD1 ALA 172 H -0.01 0.55 -0.16 -0.55 8.40 8.24 3dakD1 ALA 172 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 3dakD1 ALA 172 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 3dakD1 THR 173 H -0.08 0.33 -0.47 -0.55 8.28 7.51 3dakD1 THR 173 HA -0.04 0.13 0.76 -0.75 4.39 4.48 3dakD1 THR 173 HB -0.03 -0.04 0.14 -0.04 4.32 4.34 3dakD1 THR 173 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 3dakD1 GLY 174 H -0.14 0.28 -0.23 -0.55 8.43 7.80 3dakD1 GLY 174 HA2 -0.12 0.03 0.25 -0.51 4.01 3.66 3dakD1 GLY 174 HA3 -0.10 0.13 0.48 -0.51 4.01 4.01 3dakD1 GLY 175 H -0.47 0.53 0.02 -0.55 8.43 7.97 3dakD1 GLY 175 HA2 -2.04 0.00 0.15 -0.51 4.01 1.61 3dakD1 GLY 175 HA3 -0.59 -0.02 0.28 -0.51 4.01 3.18 3dakD1 ASP 176 H -0.12 0.13 0.17 -0.55 8.40 8.03 3dakD1 ASP 176 HA 0.08 0.10 0.35 -0.75 4.63 4.40 3dakD1 ASP 176 HB2 0.07 0.05 0.12 -0.04 2.71 2.91 3dakD1 ASP 176 HB3 0.18 -0.03 0.10 -0.04 2.70 2.91 3dakD1 ILE 177 H -0.07 0.23 -0.17 -0.55 8.25 7.69 3dakD1 ILE 177 HA -0.01 0.02 0.56 -0.75 4.18 4.00 3dakD1 ILE 177 HB -0.07 0.20 0.03 -0.04 1.89 2.01 3dakD1 ILE 177 HG12 -0.03 -0.04 0.07 -0.04 1.49 1.45 3dakD1 ILE 177 HG13 -0.04 -0.08 0.09 -0.04 1.21 1.14 3dakD1 ILE 177 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 3dakD1 ILE 177 HD13 -0.04 0.01 0.05 -0.04 0.88 0.86 3dakD1 THR 178 H -0.04 0.33 -0.43 -0.55 8.28 7.60 3dakD1 THR 178 HA 0.11 0.26 0.83 -0.75 4.39 4.83 3dakD1 THR 178 HB 0.13 -0.08 0.08 -0.04 4.32 4.41 3dakD1 THR 178 HG23 -0.05 -0.02 -0.12 -0.04 1.22 1.00 3dakD1 ARG 179 H 0.06 0.33 -0.45 -0.55 8.46 7.86 3dakD1 ARG 179 HA 0.07 -0.07 0.53 -0.75 4.34 4.12 3dakD1 ARG 179 HB2 0.04 0.14 0.12 -0.04 1.90 2.16 3dakD1 ARG 179 HB3 0.02 0.06 -0.05 -0.04 1.80 1.79 3dakD1 ARG 179 HG2 0.11 -0.07 0.05 -0.04 1.67 1.72 3dakD1 ARG 179 HG3 0.09 -0.03 0.12 -0.04 1.67 1.81 3dakD1 ARG 179 HD2 0.03 0.07 0.01 -0.04 3.22 3.29 3dakD1 ARG 179 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 3dakD1 ASN 180 H -0.12 0.03 0.08 -0.55 8.53 7.98 3dakD1 ASN 180 HA -0.53 0.17 0.60 -0.75 4.76 4.25 3dakD1 ASN 180 HB2 -0.91 0.30 0.09 -0.04 2.88 2.32 3dakD1 ASN 180 HB3 -1.11 0.02 -0.03 -0.04 2.79 1.62 3dakD1 ASN 180 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.94 3dakD1 ASN 180 HD22 -0.11 0.04 0.02 -0.04 7.74 7.66 3dakD1 PHE 186 HA 0.01 -0.16 0.22 -0.75 4.62 3.93 3dakD1 PHE 186 HB2 0.01 0.14 0.04 -0.04 3.15 3.30 3dakD1 PHE 186 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 3dakD1 PHE 186 HD2 0.02 0.14 -0.12 -0.04 7.28 7.28 3dakD1 PHE 186 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 3dakD1 PHE 186 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 3dakD1 VAL 187 H 0.10 -0.00 0.10 -0.55 8.24 7.88 3dakD1 VAL 187 HA -0.03 0.14 0.73 -0.75 4.13 4.22 3dakD1 VAL 187 HB 0.06 -0.03 0.07 -0.04 2.12 2.18 3dakD1 VAL 187 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 3dakD1 VAL 187 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 3dakD1 GLY 188 H 0.05 0.04 0.07 -0.55 8.43 8.04 3dakD1 GLY 188 HA2 0.11 -0.07 0.36 -0.51 4.01 3.90 3dakD1 GLY 188 HA3 0.18 0.18 0.57 -0.51 4.01 4.43 3dakD1 THR 189 H 0.20 0.07 0.16 -0.55 8.28 8.15 3dakD1 THR 189 HA 0.14 0.24 0.64 -0.75 4.39 4.65 3dakD1 THR 189 HB 0.10 0.02 0.10 -0.04 4.32 4.49 3dakD1 THR 189 HG23 0.28 -0.04 0.10 -0.04 1.22 1.52 3dakD1 PRO 190 HA 0.27 0.12 0.56 -0.51 4.44 4.89 3dakD1 PRO 190 HB2 0.18 -0.01 0.19 -0.04 2.28 2.59 3dakD1 PRO 190 HB3 0.44 0.12 0.07 -0.04 2.02 2.61 3dakD1 PRO 190 HG2 0.09 0.01 -0.05 -0.04 2.03 2.04 3dakD1 PRO 190 HG3 0.12 0.09 0.05 -0.04 2.03 2.25 3dakD1 PRO 190 HD2 0.09 0.04 0.16 -0.04 3.68 3.92 3dakD1 PRO 190 HD3 0.15 0.29 0.20 -0.04 3.65 4.24 3dakD1 CYS 191 H 0.14 0.19 -0.58 -0.55 8.50 7.69 3dakD1 CYS 191 HA -0.15 0.12 0.30 -0.75 4.58 4.09 3dakD1 CYS 191 HB2 -1.26 -0.00 0.01 -0.04 2.97 1.68 3dakD1 CYS 191 HB3 -0.93 0.03 -0.02 -0.04 2.97 2.01 3dakD1 TRP 192 H 0.55 0.09 -0.24 -0.55 7.97 7.82 3dakD1 TRP 192 HA -0.01 0.19 0.70 -0.75 4.62 4.74 3dakD1 TRP 192 HB2 -0.02 0.01 0.00 -0.04 3.23 3.17 3dakD1 TRP 192 HB3 -0.02 -0.00 0.09 -0.04 3.23 3.26 3dakD1 TRP 192 HD1 -0.01 0.01 -0.00 -0.04 7.22 7.18 3dakD1 TRP 192 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.12 3dakD1 TRP 192 HE3 0.01 0.03 0.02 -0.04 7.59 7.61 3dakD1 TRP 192 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.39 3dakD1 TRP 192 HZ3 0.02 0.04 0.05 -0.04 7.13 7.20 3dakD1 TRP 192 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 3dakD1 MET 193 H 0.14 0.27 -0.30 -0.55 8.47 8.04 3dakD1 MET 193 HA 0.06 -0.04 0.35 -0.75 4.52 4.14 3dakD1 MET 193 HB2 0.09 -0.06 0.10 -0.04 2.15 2.23 3dakD1 MET 193 HB3 0.06 0.08 0.06 -0.04 2.03 2.20 3dakD1 MET 193 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.54 3dakD1 MET 193 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 3dakD1 MET 193 HE3 0.13 0.00 -0.05 -0.04 2.10 2.14 3dakD1 ALA 194 H 0.02 0.06 0.20 -0.55 8.40 8.14 3dakD1 ALA 194 HA 0.01 0.20 0.52 -0.75 4.34 4.32 3dakD1 ALA 194 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 3dakD1 PRO 195 HA 0.00 0.11 0.43 -0.51 4.44 4.47 3dakD1 PRO 195 HB2 -0.01 0.07 0.02 -0.04 2.28 2.31 3dakD1 PRO 195 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 3dakD1 PRO 195 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 3dakD1 PRO 195 HG3 -0.01 0.09 0.12 -0.04 2.03 2.18 3dakD1 PRO 195 HD2 -0.00 0.06 0.28 -0.04 3.68 3.98 3dakD1 PRO 195 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 3dakD1 GLU 196 H -0.01 0.13 -0.13 -0.55 8.60 8.04 3dakD1 GLU 196 HA -0.02 0.13 0.46 -0.75 4.29 4.11 3dakD1 GLU 196 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 3dakD1 GLU 196 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 3dakD1 GLU 196 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.08 3dakD1 GLU 196 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.28 3dakD1 VAL 197 H 0.00 0.19 -0.38 -0.55 8.24 7.50 3dakD1 VAL 197 HA 0.00 0.12 0.66 -0.75 4.13 4.16 3dakD1 VAL 197 HB 0.01 0.08 0.12 -0.04 2.12 2.28 3dakD1 VAL 197 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 3dakD1 VAL 197 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 3dakD1 MET 198 H 0.02 0.48 0.01 -0.55 8.47 8.44 3dakD1 MET 198 HA 0.07 0.01 0.46 -0.75 4.52 4.31 3dakD1 MET 198 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 3dakD1 MET 198 HB3 0.03 -0.02 -0.00 -0.04 2.03 2.00 3dakD1 MET 198 HG2 0.07 -0.03 0.02 -0.04 2.63 2.65 3dakD1 MET 198 HG3 0.04 0.05 -0.11 -0.04 2.56 2.49 3dakD1 MET 198 HE3 0.02 0.04 0.00 -0.04 2.10 2.12 3dakD1 GLU 199 H 0.01 0.47 -0.23 -0.55 8.60 8.30 3dakD1 GLU 199 HA 0.01 0.02 0.43 -0.75 4.29 4.00 3dakD1 GLU 199 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.13 3dakD1 GLU 199 HB3 -0.01 0.06 0.11 -0.04 1.99 2.10 3dakD1 GLU 199 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 3dakD1 GLU 199 HG3 -0.02 0.04 -0.11 -0.04 2.34 2.21 3dakD1 GLN 200 H 0.01 0.23 -0.23 -0.55 8.47 7.94 3dakD1 GLN 200 HA 0.04 0.07 0.61 -0.75 4.36 4.32 3dakD1 GLN 200 HB2 0.02 0.10 0.27 -0.04 2.15 2.49 3dakD1 GLN 200 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.95 3dakD1 GLN 200 HG2 0.02 0.03 0.09 -0.04 2.40 2.50 3dakD1 GLN 200 HG3 -0.00 -0.01 0.09 -0.04 2.39 2.43 3dakD1 GLN 200 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 3dakD1 GLN 200 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 3dakD1 VAL 201 H 0.06 0.42 -0.01 -0.55 8.24 8.15 3dakD1 VAL 201 HA 0.07 0.05 0.51 -0.75 4.13 4.01 3dakD1 VAL 201 HB 0.15 -0.01 0.10 -0.04 2.12 2.32 3dakD1 VAL 201 HG13 0.18 0.01 0.01 -0.04 0.97 1.13 3dakD1 VAL 201 HG23 0.12 -0.01 0.08 -0.04 0.95 1.10 3dakD1 ARG 202 H 0.04 0.52 -0.20 -0.55 8.46 8.27 3dakD1 ARG 202 HA 0.01 -0.02 0.49 -0.75 4.34 4.07 3dakD1 ARG 202 HB2 0.01 -0.14 0.07 -0.04 1.90 1.81 3dakD1 ARG 202 HB3 0.02 0.24 0.17 -0.04 1.80 2.19 3dakD1 ARG 202 HG2 0.02 0.23 -0.43 -0.04 1.67 1.45 3dakD1 ARG 202 HG3 0.01 -0.16 -0.05 -0.04 1.67 1.42 3dakD1 ARG 202 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 3dakD1 ARG 202 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 3dakD1 GLY 203 H 0.04 0.29 -0.46 -0.55 8.43 7.75 3dakD1 GLY 203 HA2 0.09 0.13 0.36 -0.51 4.01 4.08 3dakD1 GLY 203 HA3 -0.02 -0.08 0.66 -0.51 4.01 4.06 3dakD1 TYR 204 H -0.25 0.10 0.29 -0.55 8.29 7.88 3dakD1 TYR 204 HA -0.05 0.10 0.49 -0.75 4.56 4.35 3dakD1 TYR 204 HB2 -0.06 -0.16 0.16 -0.04 3.06 2.96 3dakD1 TYR 204 HB3 -0.05 0.20 -0.09 -0.04 2.98 3.00 3dakD1 TYR 204 HD2 -0.02 0.05 -0.19 -0.04 7.15 6.94 3dakD1 TYR 204 HE2 0.01 0.02 -0.24 -0.04 6.85 6.59 3dakD1 ASP 205 H 0.08 0.10 0.18 -0.55 8.40 8.22 3dakD1 ASP 205 HA -0.06 0.30 0.91 -0.75 4.63 5.03 3dakD1 ASP 205 HB2 0.04 -0.11 0.19 -0.04 2.71 2.78 3dakD1 ASP 205 HB3 -0.02 0.17 -0.08 -0.04 2.70 2.73 3dakD1 PHE 206 H 0.20 0.27 0.14 -0.55 8.34 8.39 3dakD1 PHE 206 HA -0.17 0.02 0.40 -0.75 4.62 4.11 3dakD1 PHE 206 HB2 -1.44 -0.02 0.16 -0.04 3.15 1.81 3dakD1 PHE 206 HB3 -0.25 0.17 0.15 -0.04 3.06 3.09 3dakD1 PHE 206 HD2 -0.26 -0.02 -0.03 -0.04 7.28 6.93 3dakD1 PHE 206 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.29 3dakD1 PHE 206 HZ -0.02 0.05 -0.03 -0.04 7.32 7.28 3dakD1 LYS 207 H -0.77 0.07 -0.47 -0.55 8.42 6.71 3dakD1 LYS 207 HA -0.30 0.07 0.40 -0.75 4.32 3.73 3dakD1 LYS 207 HB2 -0.28 -0.06 0.01 -0.04 1.87 1.50 3dakD1 LYS 207 HB3 -0.16 0.14 0.07 -0.04 1.79 1.81 3dakD1 LYS 207 HG2 -1.21 -0.16 -0.04 -0.04 1.46 0.02 3dakD1 LYS 207 HG3 -0.33 0.06 -0.12 -0.04 1.46 1.02 3dakD1 LYS 207 HD2 -0.11 0.16 -0.03 -0.04 1.69 1.67 3dakD1 LYS 207 HD3 -0.26 -0.15 -0.09 -0.04 1.68 1.14 3dakD1 LYS 207 HE2 0.07 -0.09 -0.31 -0.04 2.99 2.62 3dakD1 LYS 207 HE3 -0.08 -0.17 -0.08 -0.04 2.99 2.61 3dakD1 ALA 208 H -0.01 0.45 -0.11 -0.55 8.40 8.18 3dakD1 ALA 208 HA 0.01 0.12 0.58 -0.75 4.34 4.30 3dakD1 ALA 208 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3dakD1 ASP 209 H 0.11 0.46 -0.20 -0.55 8.40 8.22 3dakD1 ASP 209 HA 0.22 -0.02 0.46 -0.75 4.63 4.54 3dakD1 ASP 209 HB2 0.31 0.34 0.20 -0.04 2.71 3.53 3dakD1 ASP 209 HB3 0.34 -0.02 0.01 -0.04 2.70 2.99 3dakD1 ILE 210 H 0.13 0.32 -0.23 -0.55 8.25 7.92 3dakD1 ILE 210 HA 0.18 -0.04 0.51 -0.75 4.18 4.08 3dakD1 ILE 210 HB 0.09 0.21 0.18 -0.04 1.89 2.32 3dakD1 ILE 210 HG12 0.10 -0.07 0.05 -0.04 1.49 1.54 3dakD1 ILE 210 HG13 0.09 0.40 0.04 -0.04 1.21 1.70 3dakD1 ILE 210 HG23 0.10 0.04 -0.07 -0.04 0.93 0.95 3dakD1 ILE 210 HD13 0.10 -0.08 -0.15 -0.04 0.88 0.70 3dakD1 TRP 211 H 0.29 0.37 -0.04 -0.55 7.97 8.04 3dakD1 TRP 211 HA 0.03 0.21 0.60 -0.75 4.62 4.71 3dakD1 TRP 211 HB2 -0.01 0.14 0.15 -0.04 3.23 3.47 3dakD1 TRP 211 HB3 0.00 0.06 0.17 -0.04 3.23 3.41 3dakD1 TRP 211 HD1 0.01 -0.04 -0.40 -0.04 7.22 6.74 3dakD1 TRP 211 HE1 0.00 -0.05 -0.09 -0.04 10.20 10.02 3dakD1 TRP 211 HE3 -0.01 0.18 -0.03 -0.04 7.59 7.69 3dakD1 TRP 211 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.35 3dakD1 TRP 211 HZ3 -0.01 -0.06 -0.55 -0.04 7.13 6.47 3dakD1 TRP 211 HH2 0.01 0.04 -0.05 -0.04 7.19 7.14 3dakD1 SER 212 H 0.34 0.44 -0.10 -0.55 8.46 8.60 3dakD1 SER 212 HA 0.24 0.03 0.41 -0.75 4.49 4.42 3dakD1 SER 212 HB2 0.21 -0.03 0.08 -0.04 3.95 4.17 3dakD1 SER 212 HB3 0.17 0.15 0.03 -0.04 3.93 4.24 3dakD1 PHE 213 H 0.29 0.64 -0.20 -0.55 8.34 8.51 3dakD1 PHE 213 HA 0.02 -0.08 0.43 -0.75 4.62 4.24 3dakD1 PHE 213 HB2 0.06 0.01 0.08 -0.04 3.15 3.26 3dakD1 PHE 213 HB3 0.05 0.20 0.15 -0.04 3.06 3.42 3dakD1 PHE 213 HD2 0.03 0.04 -0.13 -0.04 7.28 7.19 3dakD1 PHE 213 HE2 0.17 0.02 -0.06 -0.04 7.38 7.46 3dakD1 PHE 213 HZ 0.22 -0.02 -0.16 -0.04 7.32 7.32 3dakD1 GLY 214 H 0.08 0.63 -0.18 -0.55 8.43 8.42 3dakD1 GLY 214 HA2 -0.20 -0.07 0.39 -0.51 4.01 3.62 3dakD1 GLY 214 HA3 -0.26 0.17 0.29 -0.51 4.01 3.70 3dakD1 ILE 215 H -0.24 0.53 -0.19 -0.55 8.25 7.80 3dakD1 ILE 215 HA -0.26 0.03 0.42 -0.75 4.18 3.61 3dakD1 ILE 215 HB -0.02 0.12 0.10 -0.04 1.89 2.05 3dakD1 ILE 215 HG12 -0.52 0.23 -0.01 -0.04 1.49 1.15 3dakD1 ILE 215 HG13 0.18 -0.02 -0.05 -0.04 1.21 1.29 3dakD1 ILE 215 HG23 -0.04 -0.04 -0.04 -0.04 0.93 0.77 3dakD1 ILE 215 HD13 -0.20 -0.01 -0.04 -0.04 0.88 0.58 3dakD1 THR 216 H -0.11 0.72 -0.12 -0.55 8.28 8.22 3dakD1 THR 216 HA -0.08 -0.12 0.44 -0.75 4.39 3.87 3dakD1 THR 216 HB -0.21 0.17 0.07 -0.04 4.32 4.31 3dakD1 THR 216 HG23 -0.07 -0.06 -0.20 -0.04 1.22 0.85 3dakD1 ALA 217 H -0.32 0.65 -0.20 -0.55 8.40 7.97 3dakD1 ALA 217 HA -0.10 -0.04 0.43 -0.75 4.34 3.87 3dakD1 ALA 217 HB3 -0.26 0.06 0.02 -0.04 1.41 1.18 3dakD1 ILE 218 H -0.23 0.47 -0.14 -0.55 8.25 7.80 3dakD1 ILE 218 HA -0.18 0.00 0.50 -0.75 4.18 3.75 3dakD1 ILE 218 HB -0.20 0.16 0.19 -0.04 1.89 1.99 3dakD1 ILE 218 HG12 -0.27 -0.09 -0.09 -0.04 1.49 1.00 3dakD1 ILE 218 HG13 -0.33 0.01 -0.01 -0.04 1.21 0.84 3dakD1 ILE 218 HG23 -0.16 0.03 -0.07 -0.04 0.93 0.69 3dakD1 ILE 218 HD13 -0.28 0.00 -0.18 -0.04 0.88 0.38 3dakD1 GLU 219 H -0.12 0.53 -0.21 -0.55 8.60 8.25 3dakD1 GLU 219 HA -0.10 0.01 0.16 -0.75 4.29 3.60 3dakD1 GLU 219 HB2 -0.08 0.07 -0.07 -0.04 2.09 1.98 3dakD1 GLU 219 HB3 -0.07 0.17 0.10 -0.04 1.99 2.14 3dakD1 GLU 219 HG2 -0.05 0.03 -0.32 -0.04 2.34 1.96 3dakD1 GLU 219 HG3 -0.07 -0.08 -0.23 -0.04 2.34 1.92 3dakD1 LEU 220 H -0.07 0.57 -0.14 -0.55 8.37 8.19 3dakD1 LEU 220 HA -0.03 0.00 0.45 -0.75 4.35 4.02 3dakD1 LEU 220 HB2 -0.03 0.13 0.07 -0.04 1.64 1.77 3dakD1 LEU 220 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.58 3dakD1 LEU 220 HG -0.05 0.12 -0.05 -0.04 1.64 1.61 3dakD1 LEU 220 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3dakD1 LEU 220 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 3dakD1 ALA 221 H -0.09 0.36 -0.43 -0.55 8.40 7.69 3dakD1 ALA 221 HA -0.16 0.10 0.63 -0.75 4.34 4.15 3dakD1 ALA 221 HB3 -0.51 0.01 0.10 -0.04 1.41 0.98 3dakD1 THR 222 H -0.11 0.60 0.18 -0.55 8.28 8.40 3dakD1 THR 222 HA -0.02 0.21 0.86 -0.75 4.39 4.69 3dakD1 THR 222 HB -0.06 -0.04 0.06 -0.04 4.32 4.23 3dakD1 THR 222 HG23 -0.11 0.04 0.01 -0.04 1.22 1.12 3dakD1 GLY 223 H -0.07 0.47 -0.02 -0.55 8.43 8.26 3dakD1 GLY 223 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.74 3dakD1 GLY 223 HA3 -0.06 0.17 0.72 -0.51 4.01 4.33 3dakD1 ALA 224 H -0.15 0.20 -0.18 -0.55 8.40 7.73 3dakD1 ALA 224 HA -0.15 0.04 0.77 -0.75 4.34 4.25 3dakD1 ALA 224 HB3 -0.62 0.04 -0.19 -0.04 1.41 0.59 3dakD1 ALA 225 H -0.07 0.10 0.10 -0.55 8.40 7.99 3dakD1 ALA 225 HA -0.08 0.18 0.61 -0.75 4.34 4.30 3dakD1 ALA 225 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3dakD1 PRO 226 HA -0.11 0.04 0.31 -0.51 4.44 4.17 3dakD1 PRO 226 HB2 -0.66 0.03 0.00 -0.04 2.28 1.61 3dakD1 PRO 226 HB3 -0.48 -0.00 0.03 -0.04 2.02 1.53 3dakD1 PRO 226 HG2 -0.25 0.09 0.04 -0.04 2.03 1.86 3dakD1 PRO 226 HG3 -0.22 0.11 0.07 -0.04 2.03 1.94 3dakD1 PRO 226 HD2 -0.10 0.08 0.17 -0.04 3.68 3.79 3dakD1 PRO 226 HD3 -0.14 0.18 0.22 -0.04 3.65 3.87 3dakD1 TYR 227 H 0.05 0.09 -0.37 -0.55 8.29 7.52 3dakD1 TYR 227 HA 0.26 0.24 0.86 -0.75 4.56 5.17 3dakD1 TYR 227 HB2 0.14 0.01 0.02 -0.04 3.06 3.19 3dakD1 TYR 227 HB3 0.27 -0.03 0.10 -0.04 2.98 3.28 3dakD1 TYR 227 HD2 0.15 0.03 -0.09 -0.04 7.15 7.20 3dakD1 TYR 227 HE2 0.07 0.06 -0.12 -0.04 6.85 6.82 3dakD1 HIS 228 H 0.49 0.53 -0.25 -0.55 8.41 8.64 3dakD1 HIS 228 HA 0.08 0.05 0.32 -0.75 4.63 4.33 3dakD1 HIS 228 HB2 0.02 -0.01 0.05 -0.04 3.26 3.27 3dakD1 HIS 228 HB3 0.02 -0.06 0.11 -0.04 3.20 3.22 3dakD1 HIS 228 HD2 -0.01 -0.02 -0.15 -0.04 6.97 6.74 3dakD1 HIS 228 HE1 -0.01 0.11 -0.05 -0.04 7.75 7.76 3dakD1 LYS 229 H -0.66 0.09 -0.34 -0.55 8.42 6.95 3dakD1 LYS 229 HA -0.35 0.08 0.41 -0.75 4.32 3.70 3dakD1 LYS 229 HB2 -0.68 0.01 -0.06 -0.04 1.87 1.10 3dakD1 LYS 229 HB3 -0.42 -0.01 0.06 -0.04 1.79 1.37 3dakD1 LYS 229 HG2 -0.98 -0.03 -0.04 -0.04 1.46 0.37 3dakD1 LYS 229 HG3 -0.56 0.06 0.00 -0.04 1.46 0.92 3dakD1 LYS 229 HD2 -0.20 0.00 -0.00 -0.04 1.69 1.45 3dakD1 LYS 229 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.42 3dakD1 LYS 229 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 3dakD1 LYS 229 HE3 0.04 0.11 0.02 -0.04 2.99 3.11 3dakD1 TYR 230 H 0.05 0.40 -0.45 -0.55 8.29 7.73 3dakD1 TYR 230 HA -0.03 0.15 0.62 -0.75 4.56 4.54 3dakD1 TYR 230 HB2 0.02 0.10 0.02 -0.04 3.06 3.15 3dakD1 TYR 230 HB3 -0.03 -0.07 -0.02 -0.04 2.98 2.82 3dakD1 TYR 230 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.14 3dakD1 TYR 230 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 3dakD1 PRO 231 HA 0.04 0.19 0.58 -0.51 4.44 4.74 3dakD1 PRO 231 HB2 0.03 -0.18 0.06 -0.04 2.28 2.16 3dakD1 PRO 231 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 3dakD1 PRO 231 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 3dakD1 PRO 231 HG3 0.02 0.10 0.10 -0.04 2.03 2.22 3dakD1 PRO 231 HD2 0.17 0.02 0.22 -0.04 3.68 4.04 3dakD1 PRO 231 HD3 0.06 0.26 0.23 -0.04 3.65 4.16 3dakD1 PRO 232 HA 0.04 0.13 0.27 -0.51 4.44 4.36 3dakD1 PRO 232 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 3dakD1 PRO 232 HB3 0.01 0.08 0.09 -0.04 2.02 2.17 3dakD1 PRO 232 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3dakD1 PRO 232 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 3dakD1 PRO 232 HD2 0.01 0.07 0.19 -0.04 3.68 3.92 3dakD1 PRO 232 HD3 0.02 0.17 0.27 -0.04 3.65 4.08 3dakD1 MET 233 H 0.00 0.08 -0.28 -0.55 8.47 7.73 3dakD1 MET 233 HA -0.03 0.13 0.55 -0.75 4.52 4.42 3dakD1 MET 233 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 3dakD1 MET 233 HB3 -0.02 0.01 -0.02 -0.04 2.03 1.95 3dakD1 MET 233 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.57 3dakD1 MET 233 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.48 3dakD1 MET 233 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 3dakD1 LYS 234 H -0.01 0.14 -0.14 -0.55 8.42 7.85 3dakD1 LYS 234 HA -0.11 0.06 0.61 -0.75 4.32 4.12 3dakD1 LYS 234 HB2 0.04 0.16 0.10 -0.04 1.87 2.13 3dakD1 LYS 234 HB3 -0.21 0.01 -0.07 -0.04 1.79 1.48 3dakD1 LYS 234 HG2 -0.06 0.00 0.05 -0.04 1.46 1.41 3dakD1 LYS 234 HG3 0.01 -0.06 0.04 -0.04 1.46 1.42 3dakD1 LYS 234 HD2 0.26 0.02 0.07 -0.04 1.69 1.99 3dakD1 LYS 234 HD3 0.08 0.01 0.01 -0.04 1.68 1.73 3dakD1 LYS 234 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 3dakD1 LYS 234 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 3dakD1 VAL 235 H -0.01 0.48 -0.22 -0.55 8.24 7.95 3dakD1 VAL 235 HA -0.16 0.00 0.39 -0.75 4.13 3.61 3dakD1 VAL 235 HB 0.04 0.16 0.03 -0.04 2.12 2.31 3dakD1 VAL 235 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.88 3dakD1 VAL 235 HG23 0.17 0.02 -0.09 -0.04 0.95 1.01 3dakD1 LEU 236 H -0.03 0.38 -0.14 -0.55 8.37 8.03 3dakD1 LEU 236 HA -0.05 0.04 0.39 -0.75 4.35 3.98 3dakD1 LEU 236 HB2 -0.05 0.08 0.18 -0.04 1.64 1.80 3dakD1 LEU 236 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.50 3dakD1 LEU 236 HG -0.03 0.12 0.09 -0.04 1.64 1.79 3dakD1 LEU 236 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 3dakD1 LEU 236 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 3dakD1 MET 237 H -0.09 0.45 -0.11 -0.55 8.47 8.17 3dakD1 MET 237 HA -0.09 0.00 0.35 -0.75 4.52 4.03 3dakD1 MET 237 HB2 -0.12 0.09 0.23 -0.04 2.15 2.31 3dakD1 MET 237 HB3 -0.12 -0.02 -0.00 -0.04 2.03 1.85 3dakD1 MET 237 HG2 -0.07 -0.05 0.03 -0.04 2.63 2.50 3dakD1 MET 237 HG3 -0.07 -0.02 0.04 -0.04 2.56 2.47 3dakD1 MET 237 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.98 3dakD1 LEU 238 H -0.25 0.72 -0.06 -0.55 8.37 8.23 3dakD1 LEU 238 HA -0.25 -0.06 0.43 -0.75 4.35 3.71 3dakD1 LEU 238 HB2 -0.63 0.14 0.18 -0.04 1.64 1.30 3dakD1 LEU 238 HB3 -1.08 -0.02 -0.05 -0.04 1.64 0.45 3dakD1 LEU 238 HG -1.00 -0.05 -0.08 -0.04 1.64 0.47 3dakD1 LEU 238 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.34 3dakD1 LEU 238 HD23 -0.40 0.03 0.01 -0.04 0.89 0.49 3dakD1 THR 239 H -0.15 0.61 -0.04 -0.55 8.28 8.16 3dakD1 THR 239 HA 0.17 0.04 0.35 -0.75 4.39 4.20 3dakD1 THR 239 HB -0.00 0.06 0.01 -0.04 4.32 4.36 3dakD1 THR 239 HG23 0.22 -0.02 -0.02 -0.04 1.22 1.36 3dakD1 LEU 240 H -0.08 0.43 -0.24 -0.55 8.37 7.93 3dakD1 LEU 240 HA -0.08 0.13 0.81 -0.75 4.35 4.46 3dakD1 LEU 240 HB2 -0.07 0.02 0.06 -0.04 1.64 1.60 3dakD1 LEU 240 HB3 -0.07 -0.09 0.05 -0.04 1.64 1.49 3dakD1 LEU 240 HG -0.10 0.07 -0.06 -0.04 1.64 1.51 3dakD1 LEU 240 HD13 -0.08 -0.04 -0.07 -0.04 0.93 0.70 3dakD1 LEU 240 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 3dakD1 GLN 241 H -0.07 0.43 -0.01 -0.55 8.47 8.28 3dakD1 GLN 241 HA -0.04 0.04 0.60 -0.75 4.36 4.21 3dakD1 GLN 241 HB2 -0.08 0.05 0.12 -0.04 2.15 2.20 3dakD1 GLN 241 HB3 -0.05 -0.11 0.02 -0.04 2.02 1.84 3dakD1 GLN 241 HG2 -0.05 -0.03 -0.03 -0.04 2.40 2.25 3dakD1 GLN 241 HG3 -0.07 0.11 0.03 -0.04 2.39 2.42 3dakD1 GLN 241 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 3dakD1 GLN 241 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.62 3dakD1 ASN 242 H -0.03 0.59 0.11 -0.55 8.53 8.65 3dakD1 ASN 242 HA 0.01 0.00 0.41 -0.75 4.76 4.42 3dakD1 ASN 242 HB2 0.05 0.18 0.02 -0.04 2.88 3.08 3dakD1 ASN 242 HB3 0.06 -0.11 0.11 -0.04 2.79 2.81 3dakD1 ASN 242 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.84 3dakD1 ASN 242 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.64 3dakD1 ASP 243 H 0.05 -0.02 0.11 -0.55 8.40 7.99 3dakD1 ASP 243 HA 0.06 0.11 0.54 -0.75 4.63 4.59 3dakD1 ASP 243 HB2 0.04 -0.08 0.07 -0.04 2.71 2.71 3dakD1 ASP 243 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 3dakD1 PRO 244 HA 0.32 0.10 0.33 -0.51 4.44 4.68 3dakD1 PRO 244 HB2 0.01 0.09 0.09 -0.04 2.28 2.43 3dakD1 PRO 244 HB3 0.22 -0.03 -0.00 -0.04 2.02 2.17 3dakD1 PRO 244 HG2 0.12 0.04 0.18 -0.04 2.03 2.33 3dakD1 PRO 244 HG3 0.24 -0.03 0.07 -0.04 2.03 2.27 3dakD1 PRO 244 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 3dakD1 PRO 244 HD3 0.09 0.07 0.25 -0.04 3.65 4.02 3dakD1 PRO 245 HA -0.04 0.05 0.38 -0.51 4.44 4.32 3dakD1 PRO 245 HB2 -0.24 0.01 -0.03 -0.04 2.28 1.98 3dakD1 PRO 245 HB3 -0.28 -0.05 0.09 -0.04 2.02 1.74 3dakD1 PRO 245 HG2 -0.02 -0.03 0.03 -0.04 2.03 1.96 3dakD1 PRO 245 HG3 0.10 0.07 0.02 -0.04 2.03 2.18 3dakD1 PRO 245 HD2 -0.23 0.07 0.12 -0.04 3.68 3.61 3dakD1 PRO 245 HD3 0.37 0.19 0.17 -0.04 3.65 4.35 3dakD1 SER 246 H -0.12 0.04 0.16 -0.55 8.46 7.99 3dakD1 SER 246 HA -0.19 0.28 0.75 -0.75 4.49 4.57 3dakD1 SER 246 HB2 -0.12 -0.09 0.18 -0.04 3.95 3.88 3dakD1 SER 246 HB3 -0.09 0.19 -0.06 -0.04 3.93 3.93 3dakD1 LEU 247 H -0.18 0.18 0.14 -0.55 8.37 7.96 3dakD1 LEU 247 HA -0.21 0.10 0.37 -0.75 4.35 3.85 3dakD1 LEU 247 HB2 -0.21 -0.04 0.16 -0.04 1.64 1.51 3dakD1 LEU 247 HB3 -0.10 0.06 0.00 -0.04 1.64 1.56 3dakD1 LEU 247 HG -0.41 -0.03 -0.03 -0.04 1.64 1.12 3dakD1 LEU 247 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3dakD1 LEU 247 HD23 -0.19 0.00 0.04 -0.04 0.89 0.71 3dakD1 GLU 248 H -0.08 0.02 -0.25 -0.55 8.60 7.74 3dakD1 GLU 248 HA -0.04 0.25 0.67 -0.75 4.29 4.42 3dakD1 GLU 248 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.03 3dakD1 GLU 248 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 3dakD1 GLU 248 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 3dakD1 GLU 248 HG3 -0.01 0.04 -0.17 -0.04 2.34 2.16 3dakD1 THR 249 H -0.09 0.35 -0.33 -0.55 8.28 7.66 3dakD1 THR 249 HA -0.01 0.06 -0.00 -0.75 4.39 3.68 3dakD1 THR 249 HB -0.07 0.08 -0.02 -0.04 4.32 4.26 3dakD1 THR 249 HG23 -0.06 -0.04 0.08 -0.04 1.22 1.17 3dakD1 GLY 250 H -0.03 0.09 -0.16 -0.55 8.43 7.79 3dakD1 GLY 250 HA2 0.09 0.18 0.84 -0.51 4.01 4.61 3dakD1 GLY 250 HA3 0.10 0.11 0.36 -0.51 4.01 4.07 3dakD1 VAL 251 H 0.02 0.48 -0.30 -0.55 8.24 7.90 3dakD1 VAL 251 HA 0.04 0.10 0.79 -0.75 4.13 4.30 3dakD1 VAL 251 HB -0.00 -0.01 -0.18 -0.04 2.12 1.89 3dakD1 VAL 251 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 3dakD1 VAL 251 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 3dakD1 GLN 252 H 0.03 0.12 0.08 -0.55 8.47 8.16 3dakD1 GLN 252 HA 0.02 0.15 0.33 -0.75 4.36 4.11 3dakD1 GLN 252 HB2 0.02 -0.05 0.16 -0.04 2.15 2.25 3dakD1 GLN 252 HB3 0.02 -0.00 -0.01 -0.04 2.02 1.98 3dakD1 GLN 252 HG2 0.02 0.02 -0.04 -0.04 2.40 2.37 3dakD1 GLN 252 HG3 0.03 0.05 -0.08 -0.04 2.39 2.35 3dakD1 GLN 252 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 3dakD1 GLN 252 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 3dakD1 ASP 253 H 0.01 0.11 0.07 -0.55 8.40 8.05 3dakD1 ASP 253 HA 0.01 0.11 0.70 -0.75 4.63 4.69 3dakD1 ASP 253 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 3dakD1 ASP 253 HB3 -0.00 0.02 0.21 -0.04 2.70 2.89 3dakD1 LYS 254 H 0.01 0.32 0.13 -0.55 8.42 8.33 3dakD1 LYS 254 HA 0.01 0.14 0.17 -0.75 4.32 3.89 3dakD1 LYS 254 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 3dakD1 LYS 254 HB3 0.01 -0.03 0.05 -0.04 1.79 1.79 3dakD1 LYS 254 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 3dakD1 LYS 254 HG3 0.01 0.28 -0.02 -0.04 1.46 1.69 3dakD1 LYS 254 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 3dakD1 LYS 254 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 3dakD1 LYS 254 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 3dakD1 LYS 254 HE3 0.00 -0.10 0.01 -0.04 2.99 2.86 3dakD1 GLU 255 H 0.01 0.05 -0.53 -0.55 8.60 7.58 3dakD1 GLU 255 HA 0.01 0.15 0.61 -0.75 4.29 4.30 3dakD1 GLU 255 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 3dakD1 GLU 255 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 3dakD1 GLU 255 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 3dakD1 GLU 255 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 3dakD1 MET 256 H 0.01 0.52 -0.24 -0.55 8.47 8.21 3dakD1 MET 256 HA 0.01 -0.11 0.63 -0.75 4.52 4.29 3dakD1 MET 256 HB2 0.00 0.11 0.18 -0.04 2.15 2.40 3dakD1 MET 256 HB3 0.03 0.07 -0.04 -0.04 2.03 2.05 3dakD1 MET 256 HG2 0.00 -0.04 0.26 -0.04 2.63 2.82 3dakD1 MET 256 HG3 -0.04 -0.09 0.17 -0.04 2.56 2.56 3dakD1 MET 256 HE3 0.06 0.03 0.11 -0.04 2.10 2.26 3dakD1 LEU 257 H 0.05 0.10 -0.87 -0.55 8.37 7.11 3dakD1 LEU 257 HA 0.34 0.24 0.59 -0.75 4.35 4.77 3dakD1 LEU 257 HB2 0.08 0.12 -0.04 -0.04 1.64 1.76 3dakD1 LEU 257 HB3 0.20 -0.06 0.12 -0.04 1.64 1.86 3dakD1 LEU 257 HG 0.01 -0.08 -0.18 -0.04 1.64 1.36 3dakD1 LEU 257 HD13 0.00 0.09 -0.10 -0.04 0.93 0.88 3dakD1 LEU 257 HD23 0.02 -0.03 -0.34 -0.04 0.89 0.50 3dakD1 LYS 258 H 0.02 0.31 -0.05 -0.55 8.42 8.15 3dakD1 LYS 258 HA 0.02 0.07 0.33 -0.75 4.32 3.99 3dakD1 LYS 258 HB2 -0.01 0.11 0.21 -0.04 1.87 2.15 3dakD1 LYS 258 HB3 -0.04 0.01 0.11 -0.04 1.79 1.83 3dakD1 LYS 258 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 3dakD1 LYS 258 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 3dakD1 LYS 258 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 3dakD1 LYS 258 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3dakD1 LYS 258 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3dakD1 LYS 258 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3dakD1 LYS 259 H -0.16 0.21 -0.10 -0.55 8.42 7.81 3dakD1 LYS 259 HA -0.12 0.12 0.59 -0.75 4.32 4.16 3dakD1 LYS 259 HB2 -0.31 0.15 0.09 -0.04 1.87 1.76 3dakD1 LYS 259 HB3 -0.28 -0.09 0.21 -0.04 1.79 1.59 3dakD1 LYS 259 HG2 -0.10 -0.02 0.02 -0.04 1.46 1.33 3dakD1 LYS 259 HG3 -0.10 -0.01 -0.02 -0.04 1.46 1.28 3dakD1 LYS 259 HD2 -0.13 0.09 0.02 -0.04 1.69 1.63 3dakD1 LYS 259 HD3 -0.11 -0.06 0.04 -0.04 1.68 1.51 3dakD1 LYS 259 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.86 3dakD1 LYS 259 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 3dakD1 TYR 260 H 0.01 0.47 -0.66 -0.55 8.29 7.56 3dakD1 TYR 260 HA 0.01 0.00 0.87 -0.75 4.56 4.70 3dakD1 TYR 260 HB2 0.10 0.15 0.11 -0.04 3.06 3.37 3dakD1 TYR 260 HB3 0.32 -0.08 0.03 -0.04 2.98 3.21 3dakD1 TYR 260 HD2 -0.17 -0.07 -0.02 -0.04 7.15 6.85 3dakD1 TYR 260 HE2 -0.11 0.10 -0.03 -0.04 6.85 6.78 3dakD1 GLY 261 H 0.17 0.04 0.07 -0.55 8.43 8.17 3dakD1 GLY 261 HA2 0.08 0.25 0.38 -0.51 4.01 4.21 3dakD1 GLY 261 HA3 0.10 -0.03 0.35 -0.51 4.01 3.92 3dakD1 LYS 262 H 0.07 0.19 0.18 -0.55 8.42 8.31 3dakD1 LYS 262 HA 0.04 0.17 0.43 -0.75 4.32 4.21 3dakD1 LYS 262 HB2 0.05 -0.01 0.15 -0.04 1.87 2.02 3dakD1 LYS 262 HB3 0.04 0.04 0.02 -0.04 1.79 1.84 3dakD1 LYS 262 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 3dakD1 LYS 262 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 3dakD1 LYS 262 HD2 0.01 -0.03 0.05 -0.04 1.69 1.69 3dakD1 LYS 262 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 3dakD1 LYS 262 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3dakD1 LYS 262 HE3 0.01 0.03 0.00 -0.04 2.99 2.98 3dakD1 SER 263 H 0.12 0.11 -0.06 -0.55 8.46 8.09 3dakD1 SER 263 HA 0.16 0.15 0.50 -0.75 4.49 4.54 3dakD1 SER 263 HB2 0.18 0.02 0.04 -0.04 3.95 4.15 3dakD1 SER 263 HB3 0.13 0.04 0.06 -0.04 3.93 4.11 3dakD1 PHE 264 H 0.22 0.11 -0.33 -0.55 8.34 7.78 3dakD1 PHE 264 HA -0.79 0.09 0.55 -0.75 4.62 3.71 3dakD1 PHE 264 HB2 -0.18 -0.03 0.06 -0.04 3.15 2.95 3dakD1 PHE 264 HB3 -0.09 0.16 0.02 -0.04 3.06 3.11 3dakD1 PHE 264 HD2 -0.96 -0.00 -0.04 -0.04 7.28 6.24 3dakD1 PHE 264 HE2 -0.51 0.02 -0.07 -0.04 7.38 6.78 3dakD1 PHE 264 HZ -0.33 0.25 -0.15 -0.04 7.32 7.04 3dakD1 ARG 265 H -0.05 0.32 -0.17 -0.55 8.46 8.01 3dakD1 ARG 265 HA -0.46 0.05 0.39 -0.75 4.34 3.57 3dakD1 ARG 265 HB2 -0.06 0.08 0.12 -0.04 1.90 2.00 3dakD1 ARG 265 HB3 -0.13 -0.01 0.04 -0.04 1.80 1.66 3dakD1 ARG 265 HG2 -0.12 -0.09 0.03 -0.04 1.67 1.45 3dakD1 ARG 265 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 3dakD1 ARG 265 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 3dakD1 ARG 265 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3dakD1 LYS 266 H -0.07 0.33 -0.23 -0.55 8.42 7.89 3dakD1 LYS 266 HA -0.06 0.10 0.51 -0.75 4.32 4.12 3dakD1 LYS 266 HB2 0.10 -0.01 0.14 -0.04 1.87 2.05 3dakD1 LYS 266 HB3 0.09 0.00 -0.00 -0.04 1.79 1.84 3dakD1 LYS 266 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 3dakD1 LYS 266 HG3 0.01 0.21 0.10 -0.04 1.46 1.74 3dakD1 LYS 266 HD2 0.07 -0.09 -0.12 -0.04 1.69 1.51 3dakD1 LYS 266 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 3dakD1 LYS 266 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 3dakD1 LYS 266 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 3dakD1 MET 267 H -0.19 0.35 -0.23 -0.55 8.47 7.85 3dakD1 MET 267 HA -0.45 0.03 0.49 -0.75 4.52 3.83 3dakD1 MET 267 HB2 -0.54 0.08 0.22 -0.04 2.15 1.87 3dakD1 MET 267 HB3 -0.49 0.17 0.16 -0.04 2.03 1.83 3dakD1 MET 267 HG2 -0.32 -0.02 0.05 -0.04 2.63 2.31 3dakD1 MET 267 HG3 -0.34 -0.07 -0.01 -0.04 2.56 2.09 3dakD1 MET 267 HE3 -0.22 -0.01 -0.10 -0.04 2.10 1.72 3dakD1 ILE 268 H -0.45 0.43 -0.21 -0.55 8.25 7.47 3dakD1 ILE 268 HA -0.30 0.02 0.41 -0.75 4.18 3.56 3dakD1 ILE 268 HB -0.46 0.07 0.13 -0.04 1.89 1.59 3dakD1 ILE 268 HG12 -0.60 0.01 -0.01 -0.04 1.49 0.85 3dakD1 ILE 268 HG13 -0.86 0.02 0.03 -0.04 1.21 0.36 3dakD1 ILE 268 HG23 -0.37 0.01 -0.17 -0.04 0.93 0.36 3dakD1 ILE 268 HD13 -1.39 -0.04 -0.16 -0.04 0.88 -0.74 3dakD1 SER 269 H -0.20 0.31 -0.28 -0.55 8.46 7.74 3dakD1 SER 269 HA -0.16 0.13 0.35 -0.75 4.49 4.06 3dakD1 SER 269 HB2 -0.08 0.01 0.07 -0.04 3.95 3.90 3dakD1 SER 269 HB3 -0.13 0.04 0.15 -0.04 3.93 3.95 3dakD1 LEU 270 H -0.08 0.48 -0.18 -0.55 8.37 8.04 3dakD1 LEU 270 HA 0.00 0.04 0.48 -0.75 4.35 4.12 3dakD1 LEU 270 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 3dakD1 LEU 270 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 3dakD1 LEU 270 HG 0.03 0.13 0.06 -0.04 1.64 1.81 3dakD1 LEU 270 HD13 0.12 -0.05 -0.02 -0.04 0.93 0.94 3dakD1 LEU 270 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3dakD1 CYS 271 H -0.07 0.30 -0.28 -0.55 8.50 7.91 3dakD1 CYS 271 HA 0.04 0.02 0.45 -0.75 4.58 4.33 3dakD1 CYS 271 HB2 -0.13 0.13 0.18 -0.04 2.97 3.11 3dakD1 CYS 271 HB3 -0.00 0.08 0.10 -0.04 2.97 3.11 3dakD1 LEU 272 H -0.17 0.30 -0.35 -0.55 8.37 7.61 3dakD1 LEU 272 HA -0.56 0.07 0.49 -0.75 4.35 3.59 3dakD1 LEU 272 HB2 -0.35 0.04 0.11 -0.04 1.64 1.40 3dakD1 LEU 272 HB3 -0.77 -0.05 0.06 -0.04 1.64 0.84 3dakD1 LEU 272 HG -0.47 0.16 -0.03 -0.04 1.64 1.26 3dakD1 LEU 272 HD13 -0.49 -0.04 -0.22 -0.04 0.93 0.14 3dakD1 LEU 272 HD23 -1.47 -0.03 -0.16 -0.04 0.89 -0.81 3dakD1 GLN 273 H 0.21 0.41 -0.20 -0.55 8.47 8.35 3dakD1 GLN 273 HA 0.15 0.11 0.85 -0.75 4.36 4.72 3dakD1 GLN 273 HB2 0.10 0.06 -0.08 -0.04 2.15 2.19 3dakD1 GLN 273 HB3 0.08 -0.16 0.03 -0.04 2.02 1.93 3dakD1 GLN 273 HG2 0.04 -0.00 -0.08 -0.04 2.40 2.32 3dakD1 GLN 273 HG3 0.03 0.16 -0.39 -0.04 2.39 2.15 3dakD1 GLN 273 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 3dakD1 GLN 273 HE22 0.03 0.60 0.06 -0.04 7.69 8.34 3dakD1 LYS 274 H 0.16 0.17 0.11 -0.55 8.42 8.30 3dakD1 LYS 274 HA -0.01 0.11 0.36 -0.75 4.32 4.03 3dakD1 LYS 274 HB2 0.03 -0.07 0.09 -0.04 1.87 1.87 3dakD1 LYS 274 HB3 -0.03 0.02 0.07 -0.04 1.79 1.80 3dakD1 LYS 274 HG2 0.15 -0.05 0.09 -0.04 1.46 1.60 3dakD1 LYS 274 HG3 0.04 0.05 0.04 -0.04 1.46 1.56 3dakD1 LYS 274 HD2 -0.11 -0.03 0.05 -0.04 1.69 1.56 3dakD1 LYS 274 HD3 0.03 -0.08 -0.05 -0.04 1.68 1.54 3dakD1 LYS 274 HE2 0.04 0.44 0.07 -0.04 2.99 3.51 3dakD1 LYS 274 HE3 0.18 -0.15 -0.10 -0.04 2.99 2.88 3dakD1 ASP 275 H 0.06 0.03 -0.33 -0.55 8.40 7.60 3dakD1 ASP 275 HA -0.01 0.19 0.60 -0.75 4.63 4.66 3dakD1 ASP 275 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 3dakD1 ASP 275 HB3 0.02 -0.03 0.12 -0.04 2.70 2.78 3dakD1 PRO 276 HA -0.00 0.14 0.22 -0.51 4.44 4.29 3dakD1 PRO 276 HB2 -0.08 -0.03 -0.01 -0.04 2.28 2.13 3dakD1 PRO 276 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 3dakD1 PRO 276 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.04 3dakD1 PRO 276 HG3 -0.04 0.09 0.12 -0.04 2.03 2.16 3dakD1 PRO 276 HD2 -0.03 0.04 0.30 -0.04 3.68 3.95 3dakD1 PRO 276 HD3 -0.05 0.41 0.30 -0.04 3.65 4.27 3dakD1 GLU 277 H -0.02 0.09 -0.22 -0.55 8.60 7.90 3dakD1 GLU 277 HA -0.03 0.06 0.35 -0.75 4.29 3.91 3dakD1 GLU 277 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 3dakD1 GLU 277 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 3dakD1 GLU 277 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 3dakD1 GLU 277 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3dakD1 LYS 278 H 0.01 0.32 -0.23 -0.55 8.42 7.96 3dakD1 LYS 278 HA 0.02 0.01 0.52 -0.75 4.32 4.13 3dakD1 LYS 278 HB2 0.04 0.17 0.07 -0.04 1.87 2.10 3dakD1 LYS 278 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 3dakD1 LYS 278 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 3dakD1 LYS 278 HG3 0.02 -0.08 -0.00 -0.04 1.46 1.36 3dakD1 LYS 278 HD2 0.03 -0.06 0.03 -0.04 1.69 1.64 3dakD1 LYS 278 HD3 0.03 0.04 0.01 -0.04 1.68 1.73 3dakD1 LYS 278 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3dakD1 LYS 278 HE3 0.02 0.00 0.01 -0.04 2.99 2.97 3dakD1 ARG 279 H 0.02 0.33 -0.28 -0.55 8.46 7.97 3dakD1 ARG 279 HA 0.05 0.25 0.52 -0.75 4.34 4.40 3dakD1 ARG 279 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 3dakD1 ARG 279 HB3 0.06 -0.04 0.07 -0.04 1.80 1.84 3dakD1 ARG 279 HG2 0.11 0.13 0.01 -0.04 1.67 1.88 3dakD1 ARG 279 HG3 0.08 -0.04 -0.06 -0.04 1.67 1.61 3dakD1 ARG 279 HD2 0.08 -0.11 0.07 -0.04 3.22 3.21 3dakD1 ARG 279 HD3 0.21 0.04 0.07 -0.04 3.22 3.50 3dakD1 PRO 280 HA 0.07 0.08 0.49 -0.51 4.44 4.57 3dakD1 PRO 280 HB2 0.08 -0.06 0.02 -0.04 2.28 2.28 3dakD1 PRO 280 HB3 0.08 0.03 0.06 -0.04 2.02 2.14 3dakD1 PRO 280 HG2 0.06 -0.03 -0.10 -0.04 2.03 1.92 3dakD1 PRO 280 HG3 0.07 -0.01 -0.05 -0.04 2.03 2.00 3dakD1 PRO 280 HD2 0.05 0.14 -0.00 -0.04 3.68 3.84 3dakD1 PRO 280 HD3 0.05 0.21 0.11 -0.04 3.65 3.98 3dakD1 THR 281 H 0.09 0.04 0.16 -0.55 8.28 8.02 3dakD1 THR 281 HA 0.26 0.21 0.63 -0.75 4.39 4.73 3dakD1 THR 281 HB 0.11 -0.07 0.16 -0.04 4.32 4.48 3dakD1 THR 281 HG23 0.24 0.06 0.02 -0.04 1.22 1.50 3dakD1 ALA 282 H 0.14 0.18 0.11 -0.55 8.40 8.28 3dakD1 ALA 282 HA -0.13 0.14 0.47 -0.75 4.34 4.06 3dakD1 ALA 282 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 3dakD1 ALA 283 H -0.01 0.07 -0.08 -0.55 8.40 7.83 3dakD1 ALA 283 HA -0.03 0.12 0.42 -0.75 4.34 4.09 3dakD1 ALA 283 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3dakD1 GLU 284 H 0.03 0.02 -0.26 -0.55 8.60 7.84 3dakD1 GLU 284 HA 0.05 0.10 0.42 -0.75 4.29 4.10 3dakD1 GLU 284 HB2 0.07 0.04 0.12 -0.04 2.09 2.27 3dakD1 GLU 284 HB3 0.08 0.06 0.01 -0.04 1.99 2.10 3dakD1 GLU 284 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 3dakD1 GLU 284 HG3 0.05 -0.11 0.08 -0.04 2.34 2.32 3dakD1 LEU 285 H 0.03 0.48 -0.20 -0.55 8.37 8.14 3dakD1 LEU 285 HA 0.21 0.01 0.43 -0.75 4.35 4.24 3dakD1 LEU 285 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 3dakD1 LEU 285 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 3dakD1 LEU 285 HG 0.05 0.05 -0.07 -0.04 1.64 1.63 3dakD1 LEU 285 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 3dakD1 LEU 285 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 3dakD1 LEU 286 H -0.05 0.48 -0.26 -0.55 8.37 7.99 3dakD1 LEU 286 HA -0.20 -0.00 0.45 -0.75 4.35 3.85 3dakD1 LEU 286 HB2 -0.05 0.16 0.14 -0.04 1.64 1.86 3dakD1 LEU 286 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 3dakD1 LEU 286 HG -0.22 -0.00 -0.02 -0.04 1.64 1.36 3dakD1 LEU 286 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.61 3dakD1 LEU 286 HD23 -0.18 0.02 0.07 -0.04 0.89 0.75 3dakD1 ARG 287 H 0.09 0.31 -0.53 -0.55 8.46 7.78 3dakD1 ARG 287 HA 0.09 0.09 0.45 -0.75 4.34 4.22 3dakD1 ARG 287 HB2 0.08 0.14 0.06 -0.04 1.90 2.14 3dakD1 ARG 287 HB3 0.06 -0.07 0.09 -0.04 1.80 1.83 3dakD1 ARG 287 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 3dakD1 ARG 287 HG3 0.04 0.10 -0.00 -0.04 1.67 1.77 3dakD1 ARG 287 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 3dakD1 ARG 287 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.16 3dakD1 HIS 288 H 0.35 0.42 -0.38 -0.55 8.41 8.25 3dakD1 HIS 288 HA 0.14 0.04 0.45 -0.75 4.63 4.50 3dakD1 HIS 288 HB2 0.27 0.11 0.20 -0.04 3.26 3.80 3dakD1 HIS 288 HB3 0.45 -0.06 0.10 -0.04 3.20 3.64 3dakD1 HIS 288 HD2 0.10 0.09 0.02 -0.04 6.97 7.13 3dakD1 HIS 288 HE1 0.07 0.12 0.13 -0.04 7.75 8.03 3dakD1 LYS 289 H -0.60 0.14 0.18 -0.55 8.42 7.58 3dakD1 LYS 289 HA 0.01 0.19 0.34 -0.75 4.32 4.10 3dakD1 LYS 289 HB2 -0.15 0.05 0.15 -0.04 1.87 1.87 3dakD1 LYS 289 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.65 3dakD1 LYS 289 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3dakD1 LYS 289 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 3dakD1 LYS 289 HD2 -0.03 0.04 0.03 -0.04 1.69 1.68 3dakD1 LYS 289 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3dakD1 LYS 289 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3dakD1 LYS 289 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 3dakD1 PHE 290 H 0.75 0.08 -0.35 -0.55 8.34 8.27 3dakD1 PHE 290 HA 0.03 0.03 0.32 -0.75 4.62 4.24 3dakD1 PHE 290 HB2 0.08 0.02 -0.20 -0.04 3.15 3.02 3dakD1 PHE 290 HB3 -0.23 0.05 -0.01 -0.04 3.06 2.83 3dakD1 PHE 290 HD2 -0.80 -0.03 -0.16 -0.04 7.28 6.25 3dakD1 PHE 290 HE2 -0.20 -0.02 -0.11 -0.04 7.38 7.00 3dakD1 PHE 290 HZ -0.34 0.04 -0.03 -0.04 7.32 6.95 3dakD1 PHE 291 H 0.20 0.27 -0.25 -0.55 8.34 8.01 3dakD1 PHE 291 HA -0.19 -0.00 0.51 -0.75 4.62 4.18 3dakD1 PHE 291 HB2 0.12 0.28 0.06 -0.04 3.15 3.57 3dakD1 PHE 291 HB3 0.06 0.00 0.16 -0.04 3.06 3.24 3dakD1 PHE 291 HD2 0.20 0.15 0.07 -0.04 7.28 7.66 3dakD1 PHE 291 HE2 0.33 -0.03 -0.09 -0.04 7.38 7.55 3dakD1 PHE 291 HZ 0.61 -0.01 -0.14 -0.04 7.32 7.74 3dakD1 GLN 292 H 0.00 0.27 -0.69 -0.55 8.47 7.51 3dakD1 GLN 292 HA 0.02 0.14 0.62 -0.75 4.36 4.38 3dakD1 GLN 292 HB2 -0.02 0.15 0.06 -0.04 2.15 2.30 3dakD1 GLN 292 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 3dakD1 GLN 292 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 3dakD1 GLN 292 HG3 0.04 0.05 -0.02 -0.04 2.39 2.41 3dakD1 GLN 292 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 3dakD1 GLN 292 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 3dakD1 LYS 293 H -0.25 0.43 -0.18 -0.55 8.42 7.87 3dakD1 LYS 293 HA -0.11 0.11 0.57 -0.75 4.32 4.14 3dakD1 LYS 293 HB2 -0.57 0.12 0.02 -0.04 1.87 1.41 3dakD1 LYS 293 HB3 -0.21 -0.15 0.01 -0.04 1.79 1.40 3dakD1 LYS 293 HG2 -0.10 0.01 -0.01 -0.04 1.46 1.32 3dakD1 LYS 293 HG3 -0.20 0.10 0.07 -0.04 1.46 1.39 3dakD1 LYS 293 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 3dakD1 LYS 293 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 3dakD1 LYS 293 HE2 0.12 0.01 -0.01 -0.04 2.99 3.07 3dakD1 LYS 293 HE3 0.15 -0.14 0.01 -0.04 2.99 2.98 3dakD1 ALA 294 H -0.08 0.21 -0.58 -0.55 8.40 7.40 3dakD1 ALA 294 HA -0.04 0.03 0.48 -0.75 4.34 4.06 3dakD1 ALA 294 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 3dakD1 LYS 295 H -0.00 0.06 0.07 -0.55 8.42 7.99 3dakD1 LYS 295 HA -0.01 0.24 0.52 -0.75 4.32 4.32 3dakD1 LYS 295 HB2 -0.02 0.01 -0.00 -0.04 1.87 1.82 3dakD1 LYS 295 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 3dakD1 LYS 295 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 3dakD1 LYS 295 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3dakD1 LYS 295 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3dakD1 LYS 295 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.67 3dakD1 LYS 295 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 3dakD1 LYS 295 HE3 -0.03 0.09 -0.21 -0.04 2.99 2.80