============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 5.561 13.821 -40.076 -99.200 -91.000 PHE 4 1.000 1.515 21.029 -41.050 -99.200 -91.000 PHE 28 1.000 9.055 12.139 -6.178 -99.200 -91.000 TYR 62 0.840 8.894 19.024 3.737 -99.200 -91.000 TYR 70 0.840 7.766 5.708 5.014 -99.200 -91.000 HIS 71 0.900 4.810 10.327 7.018 -99.200 -91.000 TYR 80 0.840 1.768 17.067 -3.257 -99.200 -91.000 TYR 88 0.840 -13.563 12.566 -26.690 -99.200 -91.000 PHE 94 1.000 -6.024 25.370 -35.610 -99.200 -91.000 PHE 104 1.000 -4.057 23.138 -20.092 -99.200 -91.000 PHE 125 1.000 1.184 18.930 -31.181 -99.200 -91.000 TYR 129 0.840 7.919 24.638 -36.769 -99.200 -91.000 PHE 136 1.000 6.279 34.058 -38.706 -99.200 -91.000 PHE 141 1.000 7.028 33.168 -33.419 -99.200 -91.000 TYR 149 0.840 28.384 31.902 -9.437 -99.200 -91.000 PHE 165 1.000 11.026 31.648 -17.101 -99.200 -91.000 TYR 201 0.840 21.423 10.227 -3.244 -99.200 -91.000 PHE 202 1.000 15.505 19.122 -4.395 -99.200 -91.000 TYR 203 0.840 16.185 19.930 0.508 -99.200 -91.000 HIS 260 0.900 -2.815 29.095 -32.538 -99.200 -91.000 HIS 261 0.900 0.938 33.722 -33.556 -99.200 -91.000 PHE 267 1.000 -6.972 35.325 -41.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddjA1 ASN -5 HA 0.24 0.02 0.16 -0.75 4.76 4.43 3ddjA1 LEU -4 H 0.04 0.22 0.10 -0.55 8.37 8.18 3ddjA1 LEU -4 HA 0.00 0.12 0.26 -0.75 4.35 3.97 3ddjA1 LEU -4 HB2 -0.13 0.00 0.09 -0.04 1.64 1.56 3ddjA1 LEU -4 HB3 -0.16 0.02 -0.01 -0.04 1.64 1.44 3ddjA1 LEU -4 HG -0.02 0.05 0.03 -0.04 1.64 1.65 3ddjA1 LEU -4 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 3ddjA1 LEU -4 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3ddjA1 TYR -3 H 0.03 0.12 -0.07 -0.55 8.29 7.82 3ddjA1 TYR -3 HA -0.09 0.13 0.50 -0.75 4.56 4.35 3ddjA1 TYR -3 HB2 -0.29 -0.02 0.03 -0.04 3.06 2.74 3ddjA1 TYR -3 HB3 -0.32 0.03 -0.11 -0.04 2.98 2.53 3ddjA1 TYR -3 HD2 -0.09 -0.00 -0.01 -0.04 7.15 7.00 3ddjA1 TYR -3 HE2 -0.05 0.04 -0.01 -0.04 6.85 6.79 3ddjA1 PHE -2 H 0.07 0.14 -0.34 -0.55 8.34 7.66 3ddjA1 PHE -2 HA 0.09 0.07 0.56 -0.75 4.62 4.59 3ddjA1 PHE -2 HB2 0.05 0.18 -0.03 -0.04 3.15 3.30 3ddjA1 PHE -2 HB3 0.05 -0.02 0.05 -0.04 3.06 3.10 3ddjA1 PHE -2 HD2 0.07 -0.01 -0.03 -0.04 7.28 7.26 3ddjA1 PHE -2 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.23 3ddjA1 PHE -2 HZ -0.09 0.00 -0.13 -0.04 7.32 7.07 3ddjA1 GLN -1 H 0.09 0.19 -0.53 -0.55 8.47 7.68 3ddjA1 GLN -1 HA 0.09 0.15 0.74 -0.75 4.36 4.58 3ddjA1 GLN -1 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 3ddjA1 GLN -1 HB3 0.03 -0.08 0.12 -0.04 2.02 2.05 3ddjA1 GLN -1 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.37 3ddjA1 GLN -1 HG3 0.11 0.18 -0.10 -0.04 2.39 2.54 3ddjA1 GLN -1 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3ddjA1 GLN -1 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 3ddjA1 GLY 0 H 0.04 0.13 -0.35 -0.55 8.43 7.71 3ddjA1 GLY 0 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 3ddjA1 GLY 0 HA3 0.03 0.08 0.15 -0.51 4.01 3.76 3ddjA1 ASN 2 HA 0.06 -0.05 0.26 -0.75 4.76 4.28 3ddjA1 ASN 2 HB2 0.05 0.12 0.02 -0.04 2.88 3.03 3ddjA1 ASN 2 HB3 0.04 0.03 -0.01 -0.04 2.79 2.81 3ddjA1 ASN 2 HD21 0.02 -0.05 0.01 -0.04 7.03 6.96 3ddjA1 ASN 2 HD22 0.02 0.01 0.05 -0.04 7.74 7.79 3ddjA1 ILE 3 H 0.06 0.71 0.13 -0.55 8.25 8.61 3ddjA1 ILE 3 HA 0.05 0.01 0.31 -0.75 4.18 3.79 3ddjA1 ILE 3 HB 0.08 0.02 -0.19 -0.04 1.89 1.76 3ddjA1 ILE 3 HG12 0.09 -0.00 -0.15 -0.04 1.49 1.38 3ddjA1 ILE 3 HG13 0.02 0.01 -0.10 -0.04 1.21 1.10 3ddjA1 ILE 3 HG23 0.05 0.04 -0.21 -0.04 0.93 0.76 3ddjA1 ILE 3 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 3ddjA1 GLU 4 H 0.03 0.21 -0.37 -0.55 8.60 7.92 3ddjA1 GLU 4 HA 0.00 0.06 0.37 -0.75 4.29 3.97 3ddjA1 GLU 4 HB2 0.01 0.02 -0.01 -0.04 2.09 2.08 3ddjA1 GLU 4 HB3 0.00 -0.00 -0.03 -0.04 1.99 1.92 3ddjA1 GLU 4 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.29 3ddjA1 GLU 4 HG3 0.02 0.11 0.06 -0.04 2.34 2.50 3ddjA1 THR 5 H 0.01 0.47 -0.30 -0.55 8.28 7.91 3ddjA1 THR 5 HA -0.00 -0.02 0.42 -0.75 4.39 4.03 3ddjA1 THR 5 HB 0.02 0.05 0.03 -0.04 4.32 4.37 3ddjA1 THR 5 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 3ddjA1 LEU 6 H -0.04 0.44 -0.49 -0.55 8.37 7.73 3ddjA1 LEU 6 HA -0.08 0.15 0.41 -0.75 4.35 4.07 3ddjA1 LEU 6 HB2 -0.19 0.09 0.06 -0.04 1.64 1.57 3ddjA1 LEU 6 HB3 -0.39 -0.04 0.02 -0.04 1.64 1.19 3ddjA1 LEU 6 HG -0.06 -0.02 -0.12 -0.04 1.64 1.40 3ddjA1 LEU 6 HD13 -0.39 -0.03 -0.09 -0.04 0.93 0.38 3ddjA1 LEU 6 HD23 -0.11 0.06 -0.09 -0.04 0.89 0.71 3ddjA1 ILE 8 HA -0.02 -0.10 0.24 -0.75 4.18 3.53 3ddjA1 ILE 8 HB -0.02 -0.06 0.18 -0.04 1.89 1.95 3ddjA1 ILE 8 HG12 -0.03 -0.01 0.14 -0.04 1.49 1.54 3ddjA1 ILE 8 HG13 -0.04 0.06 0.38 -0.04 1.21 1.57 3ddjA1 ILE 8 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3ddjA1 ILE 8 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 3ddjA1 LYS 9 H -0.01 0.04 0.11 -0.55 8.42 8.00 3ddjA1 LYS 9 HA -0.01 0.23 0.76 -0.75 4.32 4.55 3ddjA1 LYS 9 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 3ddjA1 LYS 9 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 3ddjA1 LYS 9 HG2 -0.01 0.07 0.03 -0.04 1.46 1.52 3ddjA1 LYS 9 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 3ddjA1 LYS 9 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 3ddjA1 LYS 9 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 3ddjA1 LYS 9 HE2 -0.00 0.03 0.00 -0.04 2.99 2.97 3ddjA1 LYS 9 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 3ddjA1 ASN 10 H -0.01 0.13 0.10 -0.55 8.53 8.21 3ddjA1 ASN 10 HA -0.01 0.01 0.30 -0.75 4.76 4.30 3ddjA1 ASN 10 HB2 -0.01 0.12 -0.08 -0.04 2.88 2.87 3ddjA1 ASN 10 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 3ddjA1 ASN 10 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.89 3ddjA1 ASN 10 HD22 -0.01 0.05 -0.16 -0.04 7.74 7.58 3ddjA1 PRO 11 HA -0.01 0.11 0.40 -0.51 4.44 4.42 3ddjA1 PRO 11 HB2 -0.02 0.06 -0.10 -0.04 2.28 2.19 3ddjA1 PRO 11 HB3 -0.01 0.06 -0.08 -0.04 2.02 1.94 3ddjA1 PRO 11 HG2 -0.01 -0.01 -0.23 -0.04 2.03 1.74 3ddjA1 PRO 11 HG3 -0.01 -0.03 -0.26 -0.04 2.03 1.69 3ddjA1 PRO 11 HD2 -0.01 -0.02 -0.08 -0.04 3.68 3.52 3ddjA1 PRO 11 HD3 -0.01 0.20 -0.29 -0.04 3.65 3.50 3ddjA1 PRO 12 HA -0.01 0.02 0.50 -0.51 4.44 4.43 3ddjA1 PRO 12 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.14 3ddjA1 PRO 12 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 3ddjA1 PRO 12 HG2 -0.02 0.24 0.23 -0.04 2.03 2.44 3ddjA1 PRO 12 HG3 -0.02 0.07 0.13 -0.04 2.03 2.17 3ddjA1 PRO 12 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3ddjA1 PRO 12 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 3ddjA1 ILE 13 H -0.01 0.19 0.22 -0.55 8.25 8.10 3ddjA1 ILE 13 HA -0.02 0.36 0.88 -0.75 4.18 4.65 3ddjA1 ILE 13 HB -0.01 -0.06 0.06 -0.04 1.89 1.83 3ddjA1 ILE 13 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.30 3ddjA1 ILE 13 HG13 -0.01 0.18 -0.51 -0.04 1.21 0.82 3ddjA1 ILE 13 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 3ddjA1 ILE 13 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 3ddjA1 LEU 14 H -0.02 0.62 0.28 -0.55 8.37 8.70 3ddjA1 LEU 14 HA -0.01 0.10 0.55 -0.75 4.35 4.24 3ddjA1 LEU 14 HB2 -0.02 0.03 -0.08 -0.04 1.64 1.52 3ddjA1 LEU 14 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 3ddjA1 LEU 14 HG -0.02 0.03 -0.42 -0.04 1.64 1.18 3ddjA1 LEU 14 HD13 -0.03 0.00 -0.25 -0.04 0.93 0.62 3ddjA1 LEU 14 HD23 -0.01 0.02 0.07 -0.04 0.89 0.93 3ddjA1 SER 15 H -0.01 0.07 0.16 -0.55 8.46 8.13 3ddjA1 SER 15 HA -0.01 0.42 0.83 -0.75 4.49 4.97 3ddjA1 SER 15 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 3ddjA1 SER 15 HB3 -0.01 0.13 0.12 -0.04 3.93 4.14 3ddjA1 LYS 16 H -0.01 0.21 0.05 -0.55 8.42 8.12 3ddjA1 LYS 16 HA -0.01 0.14 0.37 -0.75 4.32 4.07 3ddjA1 LYS 16 HB2 -0.00 0.05 0.05 -0.04 1.87 1.92 3ddjA1 LYS 16 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 3ddjA1 LYS 16 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.38 3ddjA1 LYS 16 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 3ddjA1 LYS 16 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.66 3ddjA1 LYS 16 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 3ddjA1 LYS 16 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 3ddjA1 LYS 16 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 3ddjA1 GLU 17 H -0.00 0.00 -0.27 -0.55 8.60 7.79 3ddjA1 GLU 17 HA 0.00 0.00 0.49 -0.75 4.29 4.03 3ddjA1 GLU 17 HB2 -0.00 0.00 -0.06 -0.04 2.09 1.99 3ddjA1 GLU 17 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 3ddjA1 GLU 17 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 3ddjA1 GLU 17 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 3ddjA1 ASP 18 H -0.00 0.26 -0.43 -0.55 8.40 7.68 3ddjA1 ASP 18 HA -0.00 0.08 0.52 -0.75 4.63 4.46 3ddjA1 ASP 18 HB2 -0.01 0.27 0.09 -0.04 2.71 3.02 3ddjA1 ASP 18 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 3ddjA1 ARG 19 H -0.01 0.07 0.19 -0.55 8.46 8.16 3ddjA1 ARG 19 HA 0.00 0.28 0.74 -0.75 4.34 4.60 3ddjA1 ARG 19 HB2 -0.02 -0.14 0.12 -0.04 1.90 1.83 3ddjA1 ARG 19 HB3 -0.03 0.14 0.05 -0.04 1.80 1.93 3ddjA1 ARG 19 HG2 -0.01 -0.11 -0.06 -0.04 1.67 1.46 3ddjA1 ARG 19 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 3ddjA1 ARG 19 HD2 -0.02 0.38 -0.17 -0.04 3.22 3.37 3ddjA1 ARG 19 HD3 -0.00 -0.04 -0.36 -0.04 3.22 2.79 3ddjA1 LEU 20 H 0.01 0.73 0.14 -0.55 8.37 8.71 3ddjA1 LEU 20 HA -0.04 -0.03 0.33 -0.75 4.35 3.85 3ddjA1 LEU 20 HB2 0.06 0.30 0.07 -0.04 1.64 2.03 3ddjA1 LEU 20 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.54 3ddjA1 LEU 20 HG 0.01 0.20 -0.13 -0.04 1.64 1.69 3ddjA1 LEU 20 HD13 -0.18 0.02 -0.03 -0.04 0.93 0.69 3ddjA1 LEU 20 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.64 3ddjA1 GLY 21 H 0.03 0.70 -0.01 -0.55 8.43 8.60 3ddjA1 GLY 21 HA2 0.13 0.03 0.42 -0.51 4.01 4.07 3ddjA1 GLY 21 HA3 0.02 0.09 0.31 -0.51 4.01 3.91 3ddjA1 SER 22 H 0.02 0.22 -0.20 -0.55 8.46 7.94 3ddjA1 SER 22 HA 0.01 0.06 0.42 -0.75 4.49 4.23 3ddjA1 SER 22 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 3ddjA1 SER 22 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 3ddjA1 ALA 23 H -0.02 0.27 -0.25 -0.55 8.40 7.86 3ddjA1 ALA 23 HA -0.06 0.03 0.36 -0.75 4.34 3.91 3ddjA1 ALA 23 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.23 3ddjA1 PHE 24 H 0.07 0.63 -0.09 -0.55 8.34 8.41 3ddjA1 PHE 24 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 3ddjA1 PHE 24 HB2 -0.06 0.13 0.13 -0.04 3.15 3.31 3ddjA1 PHE 24 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.94 3ddjA1 PHE 24 HD2 -0.07 0.03 -0.16 -0.04 7.28 7.03 3ddjA1 PHE 24 HE2 -0.12 -0.02 -0.17 -0.04 7.38 7.03 3ddjA1 PHE 24 HZ -0.16 0.12 -0.08 -0.04 7.32 7.16 3ddjA1 LYS 25 H 0.08 0.32 -0.36 -0.55 8.42 7.91 3ddjA1 LYS 25 HA 0.04 0.05 0.52 -0.75 4.32 4.18 3ddjA1 LYS 25 HB2 0.02 0.16 0.14 -0.04 1.87 2.14 3ddjA1 LYS 25 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 3ddjA1 LYS 25 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3ddjA1 LYS 25 HG3 0.04 0.09 0.03 -0.04 1.46 1.58 3ddjA1 LYS 25 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3ddjA1 LYS 25 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.61 3ddjA1 LYS 25 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3ddjA1 LYS 25 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3ddjA1 LYS 26 H -0.01 0.35 -0.19 -0.55 8.42 8.03 3ddjA1 LYS 26 HA -0.01 0.10 0.59 -0.75 4.32 4.26 3ddjA1 LYS 26 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 3ddjA1 LYS 26 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 3ddjA1 LYS 26 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3ddjA1 LYS 26 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 3ddjA1 LYS 26 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3ddjA1 LYS 26 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 3ddjA1 LYS 26 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3ddjA1 LYS 26 HE3 -0.01 0.12 0.05 -0.04 2.99 3.10 3ddjA1 ILE 27 H -0.02 0.35 -0.30 -0.55 8.25 7.73 3ddjA1 ILE 27 HA -0.05 0.06 -0.02 -0.75 4.18 3.42 3ddjA1 ILE 27 HB -0.12 0.15 -0.06 -0.04 1.89 1.82 3ddjA1 ILE 27 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.18 3ddjA1 ILE 27 HG13 -0.04 -0.09 -0.24 -0.04 1.21 0.80 3ddjA1 ILE 27 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.83 3ddjA1 ILE 27 HD13 -0.08 0.02 -0.37 -0.04 0.88 0.40 3ddjA1 ASN 28 H -0.00 0.19 -0.33 -0.55 8.53 7.84 3ddjA1 ASN 28 HA -0.00 0.08 0.74 -0.75 4.76 4.83 3ddjA1 ASN 28 HB2 0.01 0.07 0.01 -0.04 2.88 2.93 3ddjA1 ASN 28 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 3ddjA1 ASN 28 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 3ddjA1 ASN 28 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 3ddjA1 GLU 29 H -0.01 0.51 -0.32 -0.55 8.60 8.24 3ddjA1 GLU 29 HA -0.00 -0.02 0.48 -0.75 4.29 4.00 3ddjA1 GLU 29 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 3ddjA1 GLU 29 HB3 -0.01 0.14 0.18 -0.04 1.99 2.26 3ddjA1 GLU 29 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.16 3ddjA1 GLU 29 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.28 3ddjA1 GLY 30 H -0.00 0.13 0.22 -0.55 8.43 8.22 3ddjA1 GLY 30 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 3ddjA1 GLY 30 HA3 -0.01 0.13 0.48 -0.51 4.01 4.10 3ddjA1 GLY 31 H -0.00 0.49 -0.36 -0.55 8.43 8.02 3ddjA1 GLY 31 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 3ddjA1 GLY 31 HA3 -0.00 0.06 0.45 -0.51 4.01 4.01 3ddjA1 ILE 32 H -0.01 0.37 -0.36 -0.55 8.25 7.70 3ddjA1 ILE 32 HA -0.00 0.00 0.44 -0.75 4.18 3.87 3ddjA1 ILE 32 HB -0.01 0.00 0.16 -0.04 1.89 2.00 3ddjA1 ILE 32 HG12 -0.01 0.08 0.01 -0.04 1.49 1.54 3ddjA1 ILE 32 HG13 -0.01 0.00 0.02 -0.04 1.21 1.18 3ddjA1 ILE 32 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3ddjA1 ILE 32 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 3ddjA1 GLY 33 H -0.01 0.28 0.07 -0.55 8.43 8.23 3ddjA1 GLY 33 HA2 -0.01 0.06 0.28 -0.51 4.01 3.84 3ddjA1 GLY 33 HA3 0.00 0.04 0.50 -0.51 4.01 4.04 3ddjA1 ARG 34 H -0.01 0.16 -0.21 -0.55 8.46 7.84 3ddjA1 ARG 34 HA -0.03 0.18 0.67 -0.75 4.34 4.41 3ddjA1 ARG 34 HB2 -0.01 -0.01 -0.17 -0.04 1.90 1.66 3ddjA1 ARG 34 HB3 -0.02 0.02 -0.15 -0.04 1.80 1.61 3ddjA1 ARG 34 HG2 -0.01 -0.00 -0.14 -0.04 1.67 1.48 3ddjA1 ARG 34 HG3 -0.01 -0.02 -0.06 -0.04 1.67 1.54 3ddjA1 ARG 34 HD2 0.00 0.08 -0.50 -0.04 3.22 2.76 3ddjA1 ARG 34 HD3 0.00 0.01 -0.21 -0.04 3.22 2.98 3ddjA1 ILE 35 H -0.04 0.67 0.20 -0.55 8.25 8.53 3ddjA1 ILE 35 HA -0.03 0.30 0.84 -0.75 4.18 4.54 3ddjA1 ILE 35 HB -0.05 -0.07 -0.01 -0.04 1.89 1.72 3ddjA1 ILE 35 HG12 -0.04 0.09 -0.27 -0.04 1.49 1.24 3ddjA1 ILE 35 HG13 -0.05 -0.06 -0.48 -0.04 1.21 0.58 3ddjA1 ILE 35 HG23 -0.03 -0.00 -0.43 -0.04 0.93 0.43 3ddjA1 ILE 35 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 3ddjA1 ILE 36 H -0.03 0.57 0.16 -0.55 8.25 8.41 3ddjA1 ILE 36 HA -0.03 0.12 0.74 -0.75 4.18 4.24 3ddjA1 ILE 36 HB -0.02 0.07 0.10 -0.04 1.89 1.99 3ddjA1 ILE 36 HG12 -0.04 0.01 0.01 -0.04 1.49 1.44 3ddjA1 ILE 36 HG13 -0.03 -0.04 -0.10 -0.04 1.21 1.00 3ddjA1 ILE 36 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3ddjA1 ILE 36 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 3ddjA1 VAL 37 H -0.03 0.74 0.27 -0.55 8.24 8.67 3ddjA1 VAL 37 HA -0.02 0.33 0.85 -0.75 4.13 4.53 3ddjA1 VAL 37 HB -0.02 -0.07 -0.00 -0.04 2.12 1.98 3ddjA1 VAL 37 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.52 3ddjA1 VAL 37 HG23 -0.02 0.03 -0.34 -0.04 0.95 0.57 3ddjA1 ALA 38 H -0.01 0.74 0.33 -0.55 8.40 8.91 3ddjA1 ALA 38 HA -0.01 0.09 0.72 -0.75 4.34 4.38 3ddjA1 ALA 38 HB3 -0.01 0.03 -0.30 -0.04 1.41 1.09 3ddjA1 ASN 39 H -0.01 0.40 -0.00 -0.55 8.53 8.38 3ddjA1 ASN 39 HA -0.00 0.15 0.62 -0.75 4.76 4.77 3ddjA1 ASN 39 HB2 -0.00 -0.01 0.21 -0.04 2.88 3.04 3ddjA1 ASN 39 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 3ddjA1 ASN 39 HD21 -0.00 -0.14 0.05 -0.04 7.03 6.89 3ddjA1 ASN 39 HD22 -0.00 0.07 0.06 -0.04 7.74 7.82 3ddjA1 GLU 40 H -0.00 0.06 0.16 -0.55 8.60 8.27 3ddjA1 GLU 40 HA 0.00 0.16 0.72 -0.75 4.29 4.42 3ddjA1 LYS 41 H -0.00 -0.04 0.10 -0.55 8.42 7.93 3ddjA1 LYS 41 HA 0.00 0.29 0.69 -0.75 4.32 4.54 3ddjA1 LYS 41 HB2 -0.00 -0.12 0.06 -0.04 1.87 1.77 3ddjA1 LYS 41 HB3 0.00 0.17 0.08 -0.04 1.79 2.00 3ddjA1 LYS 41 HG2 0.01 0.29 -0.04 -0.04 1.46 1.69 3ddjA1 LYS 41 HG3 0.01 -0.19 -0.12 -0.04 1.46 1.12 3ddjA1 ILE 42 H -0.01 0.62 0.31 -0.55 8.25 8.62 3ddjA1 ILE 42 HA -0.02 0.05 0.76 -0.75 4.18 4.22 3ddjA1 ILE 42 HB -0.03 -0.02 0.09 -0.04 1.89 1.90 3ddjA1 ILE 42 HG12 -0.04 -0.04 -0.11 -0.04 1.49 1.26 3ddjA1 ILE 42 HG13 -0.03 0.07 0.15 -0.04 1.21 1.36 3ddjA1 ILE 42 HG23 -0.04 0.03 -0.01 -0.04 0.93 0.87 3ddjA1 ILE 42 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 3ddjA1 GLU 43 H -0.02 0.71 0.49 -0.55 8.60 9.23 3ddjA1 GLU 43 HA -0.02 0.15 0.93 -0.75 4.29 4.60 3ddjA1 GLU 43 HB2 -0.02 -0.03 -0.08 -0.04 2.09 1.93 3ddjA1 GLU 43 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 3ddjA1 GLU 43 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3ddjA1 GLU 43 HG3 -0.01 0.14 -0.48 -0.04 2.34 1.94 3ddjA1 GLY 44 H -0.03 0.40 0.39 -0.55 8.43 8.64 3ddjA1 GLY 44 HA2 -0.04 0.27 0.68 -0.51 4.01 4.41 3ddjA1 GLY 44 HA3 -0.03 0.00 0.26 -0.51 4.01 3.74 3ddjA1 LEU 45 H -0.04 0.86 0.28 -0.55 8.37 8.92 3ddjA1 LEU 45 HA -0.04 0.10 0.83 -0.75 4.35 4.49 3ddjA1 LEU 45 HB2 -0.07 -0.00 -0.07 -0.04 1.64 1.46 3ddjA1 LEU 45 HB3 -0.06 0.06 0.11 -0.04 1.64 1.71 3ddjA1 LEU 45 HG -0.03 -0.05 -0.38 -0.04 1.64 1.13 3ddjA1 LEU 45 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.66 3ddjA1 LEU 45 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 3ddjA1 LEU 46 H -0.03 0.70 0.15 -0.55 8.37 8.65 3ddjA1 LEU 46 HA -0.02 0.25 0.71 -0.75 4.35 4.54 3ddjA1 LEU 46 HB2 -0.03 -0.00 -0.14 -0.04 1.64 1.42 3ddjA1 LEU 46 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.59 3ddjA1 LEU 46 HG -0.10 0.04 -0.22 -0.04 1.64 1.32 3ddjA1 LEU 46 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 3ddjA1 LEU 46 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 3ddjA1 THR 47 H -0.01 0.24 0.11 -0.55 8.28 8.07 3ddjA1 THR 47 HA -0.02 0.23 0.79 -0.75 4.39 4.63 3ddjA1 THR 47 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 3ddjA1 THR 47 HG23 0.00 0.07 -0.06 -0.04 1.22 1.19 3ddjA1 THR 48 H -0.01 0.40 0.27 -0.55 8.28 8.39 3ddjA1 THR 48 HA -0.05 0.06 0.48 -0.75 4.39 4.13 3ddjA1 THR 48 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 3ddjA1 THR 48 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 3ddjA1 ARG 49 H 0.01 0.12 -0.06 -0.55 8.46 7.98 3ddjA1 ARG 49 HA 0.02 0.09 0.44 -0.75 4.34 4.14 3ddjA1 ARG 49 HB2 0.02 -0.07 0.09 -0.04 1.90 1.91 3ddjA1 ARG 49 HB3 0.02 0.11 -0.08 -0.04 1.80 1.82 3ddjA1 ARG 49 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 3ddjA1 ARG 49 HG3 0.03 -0.08 0.04 -0.04 1.67 1.62 3ddjA1 ARG 49 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 3ddjA1 ARG 49 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3ddjA1 ASP 50 H 0.01 0.01 -0.29 -0.55 8.40 7.58 3ddjA1 ASP 50 HA 0.08 0.09 0.41 -0.75 4.63 4.46 3ddjA1 ASP 50 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 3ddjA1 ASP 50 HB3 0.07 0.12 0.05 -0.04 2.70 2.90 3ddjA1 LEU 51 H -0.07 0.44 -0.22 -0.55 8.37 7.96 3ddjA1 LEU 51 HA -0.23 0.04 0.34 -0.75 4.35 3.74 3ddjA1 LEU 51 HB2 -0.21 0.10 0.08 -0.04 1.64 1.57 3ddjA1 LEU 51 HB3 -0.51 -0.07 -0.09 -0.04 1.64 0.93 3ddjA1 LEU 51 HG -0.27 0.08 -0.13 -0.04 1.64 1.28 3ddjA1 LEU 51 HD13 -0.60 -0.02 -0.23 -0.04 0.93 0.04 3ddjA1 LEU 51 HD23 -0.65 -0.02 -0.10 -0.04 0.89 0.09 3ddjA1 LEU 52 H -0.01 0.59 -0.06 -0.55 8.37 8.33 3ddjA1 LEU 52 HA 0.02 -0.03 0.47 -0.75 4.35 4.05 3ddjA1 LEU 52 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 3ddjA1 LEU 52 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.63 3ddjA1 LEU 52 HG 0.04 0.07 0.02 -0.04 1.64 1.73 3ddjA1 LEU 52 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.92 3ddjA1 LEU 52 HD23 0.11 -0.04 -0.13 -0.04 0.89 0.78 3ddjA1 SER 53 H 0.03 0.58 -0.30 -0.55 8.46 8.23 3ddjA1 SER 53 HA 0.05 0.01 0.46 -0.75 4.49 4.26 3ddjA1 SER 53 HB2 0.10 -0.09 0.11 -0.04 3.95 4.02 3ddjA1 SER 53 HB3 0.07 0.09 0.10 -0.04 3.93 4.16 3ddjA1 THR 54 H -0.08 0.42 -0.50 -0.55 8.28 7.57 3ddjA1 THR 54 HA -0.18 0.04 0.33 -0.75 4.39 3.83 3ddjA1 THR 54 HB -0.15 -0.10 0.01 -0.04 4.32 4.03 3ddjA1 THR 54 HG23 -0.77 0.01 0.05 -0.04 1.22 0.47 3ddjA1 VAL 55 H -0.02 0.40 -0.35 -0.55 8.24 7.72 3ddjA1 VAL 55 HA -0.02 0.15 0.72 -0.75 4.13 4.23 3ddjA1 VAL 55 HB 0.26 -0.05 0.07 -0.04 2.12 2.36 3ddjA1 VAL 55 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.74 3ddjA1 VAL 55 HG23 -0.10 0.05 -0.07 -0.04 0.95 0.78 3ddjA1 GLU 56 H -0.02 0.57 -0.42 -0.55 8.60 8.18 3ddjA1 GLU 56 HA 0.05 0.05 0.24 -0.75 4.29 3.88 3ddjA1 SER 57 H -0.18 0.13 -0.26 -0.55 8.46 7.60 3ddjA1 SER 57 HA -0.01 0.21 0.83 -0.75 4.49 4.76 3ddjA1 TYR 58 H 0.07 0.58 -0.37 -0.55 8.29 8.02 3ddjA1 TYR 58 HA 0.03 0.12 0.70 -0.75 4.56 4.66 3ddjA1 TYR 58 HB2 0.16 0.04 -0.07 -0.04 3.06 3.15 3ddjA1 TYR 58 HB3 0.01 0.07 -0.06 -0.04 2.98 2.96 3ddjA1 TYR 58 HD2 0.05 0.05 0.03 -0.04 7.15 7.24 3ddjA1 TYR 58 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 3ddjA1 CYS 59 H 0.05 0.26 0.21 -0.55 8.50 8.47 3ddjA1 CYS 59 HA 0.14 0.22 0.66 -0.75 4.58 4.85 3ddjA1 CYS 63 HA -0.53 -0.14 0.28 -0.75 4.58 3.43 3ddjA1 CYS 63 HB2 -0.17 0.01 -0.59 -0.04 2.97 2.18 3ddjA1 CYS 63 HB3 -0.34 -0.04 -0.05 -0.04 2.97 2.50 3ddjA1 SER 64 H -0.26 0.03 0.15 -0.55 8.46 7.84 3ddjA1 SER 64 HA -0.07 0.21 0.47 -0.75 4.49 4.34 3ddjA1 SER 64 HB2 -0.04 -0.04 0.19 -0.04 3.95 4.02 3ddjA1 SER 64 HB3 -0.08 0.15 0.12 -0.04 3.93 4.08 3ddjA1 GLN 65 H -0.02 0.19 0.20 -0.55 8.47 8.30 3ddjA1 GLN 65 HA 0.01 0.17 0.55 -0.75 4.36 4.33 3ddjA1 GLN 65 HB2 -0.01 -0.10 0.18 -0.04 2.15 2.18 3ddjA1 GLN 65 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3ddjA1 GLN 65 HG2 0.01 0.45 0.23 -0.04 2.40 3.06 3ddjA1 GLN 65 HG3 -0.00 -0.11 0.18 -0.04 2.39 2.42 3ddjA1 GLN 65 HE21 -0.00 -0.04 0.07 -0.04 6.97 6.96 3ddjA1 GLN 65 HE22 0.01 0.09 0.13 -0.04 7.69 7.88 3ddjA1 GLY 66 H 0.00 0.09 -0.05 -0.55 8.43 7.93 3ddjA1 GLY 66 HA2 0.07 0.12 0.41 -0.51 4.01 4.10 3ddjA1 GLY 66 HA3 0.08 0.07 0.28 -0.51 4.01 3.93 3ddjA1 ASP 67 H -0.02 0.01 -0.26 -0.55 8.40 7.58 3ddjA1 ASP 67 HA 0.09 0.08 0.40 -0.75 4.63 4.45 3ddjA1 ASP 67 HB2 -0.25 0.10 0.09 -0.04 2.71 2.60 3ddjA1 ASP 67 HB3 -0.47 0.11 -0.08 -0.04 2.70 2.23 3ddjA1 LEU 68 H -0.01 0.46 -0.23 -0.55 8.37 8.05 3ddjA1 LEU 68 HA -0.00 0.04 0.47 -0.75 4.35 4.11 3ddjA1 LEU 68 HB2 0.01 0.11 0.11 -0.04 1.64 1.84 3ddjA1 LEU 68 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 3ddjA1 LEU 68 HG -0.00 0.07 -0.15 -0.04 1.64 1.52 3ddjA1 LEU 68 HD13 0.04 0.03 -0.32 -0.04 0.93 0.64 3ddjA1 LEU 68 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.60 3ddjA1 TYR 69 H 0.12 0.48 -0.16 -0.55 8.29 8.17 3ddjA1 TYR 69 HA -0.07 0.05 0.51 -0.75 4.56 4.29 3ddjA1 TYR 69 HB2 -0.08 0.05 0.12 -0.04 3.06 3.11 3ddjA1 TYR 69 HB3 -0.14 0.08 0.17 -0.04 2.98 3.05 3ddjA1 TYR 69 HD2 -0.32 0.04 -0.05 -0.04 7.15 6.77 3ddjA1 TYR 69 HE2 -0.13 0.00 -0.04 -0.04 6.85 6.65 3ddjA1 HIS 70 H 0.13 0.56 -0.14 -0.55 8.41 8.42 3ddjA1 HIS 70 HA -0.10 0.01 0.45 -0.75 4.63 4.24 3ddjA1 HIS 70 HB2 0.07 0.08 0.17 -0.04 3.26 3.54 3ddjA1 HIS 70 HB3 0.06 0.00 0.01 -0.04 3.20 3.22 3ddjA1 HIS 70 HD2 0.11 0.03 -0.06 -0.04 6.97 7.00 3ddjA1 HIS 70 HE1 0.10 -0.01 -0.02 -0.04 7.75 7.77 3ddjA1 ILE 71 H 0.08 0.52 -0.18 -0.55 8.25 8.12 3ddjA1 ILE 71 HA 0.04 0.06 0.50 -0.75 4.18 4.03 3ddjA1 ILE 71 HB -0.02 0.12 0.15 -0.04 1.89 2.10 3ddjA1 ILE 71 HG12 0.06 0.01 0.00 -0.04 1.49 1.52 3ddjA1 ILE 71 HG13 0.16 0.11 0.05 -0.04 1.21 1.49 3ddjA1 ILE 71 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3ddjA1 ILE 71 HD13 0.15 -0.02 -0.17 -0.04 0.88 0.81 3ddjA1 SER 72 H -0.10 0.57 -0.17 -0.55 8.46 8.21 3ddjA1 SER 72 HA -0.01 0.00 0.19 -0.75 4.49 3.92 3ddjA1 SER 72 HB2 -0.11 0.00 0.14 -0.04 3.95 3.94 3ddjA1 SER 72 HB3 -0.27 0.00 0.17 -0.04 3.93 3.79 3ddjA1 THR 73 H -0.26 0.48 -0.35 -0.55 8.28 7.61 3ddjA1 THR 73 HA -0.13 0.03 0.61 -0.75 4.39 4.15 3ddjA1 THR 73 HB -0.15 -0.05 0.13 -0.04 4.32 4.21 3ddjA1 THR 73 HG23 -0.62 0.00 -0.04 -0.04 1.22 0.53 3ddjA1 THR 74 H -0.02 0.43 -0.31 -0.55 8.28 7.84 3ddjA1 THR 74 HA 0.05 0.07 0.54 -0.75 4.39 4.30 3ddjA1 THR 74 HB 0.04 0.02 0.18 -0.04 4.32 4.52 3ddjA1 THR 74 HG23 0.19 0.03 -0.09 -0.04 1.22 1.31 3ddjA1 PRO 75 HA 0.02 0.22 0.57 -0.51 4.44 4.74 3ddjA1 PRO 75 HB2 0.03 -0.10 0.07 -0.04 2.28 2.24 3ddjA1 PRO 75 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 3ddjA1 PRO 75 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 3ddjA1 PRO 75 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 3ddjA1 PRO 75 HD2 0.06 0.06 0.24 -0.04 3.68 4.00 3ddjA1 PRO 75 HD3 0.04 0.26 0.31 -0.04 3.65 4.22 3ddjA1 ILE 76 H 0.01 0.73 0.23 -0.55 8.25 8.68 3ddjA1 ILE 76 HA 0.03 0.00 0.29 -0.75 4.18 3.75 3ddjA1 ILE 76 HB -0.00 0.00 0.01 -0.04 1.89 1.86 3ddjA1 ILE 76 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.22 3ddjA1 ILE 76 HG13 -0.01 -0.03 -0.51 -0.04 1.21 0.62 3ddjA1 ILE 76 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.57 3ddjA1 ILE 76 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.58 3ddjA1 ILE 77 H 0.02 0.21 -0.25 -0.55 8.25 7.67 3ddjA1 ILE 77 HA 0.00 0.09 0.26 -0.75 4.18 3.78 3ddjA1 ILE 77 HB -0.01 0.04 0.04 -0.04 1.89 1.92 3ddjA1 ILE 77 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 3ddjA1 ILE 77 HG13 0.01 0.08 -0.22 -0.04 1.21 1.04 3ddjA1 ILE 77 HG23 -0.00 0.04 0.04 -0.04 0.93 0.97 3ddjA1 ILE 77 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 3ddjA1 ASP 78 H 0.06 0.40 -0.54 -0.55 8.40 7.77 3ddjA1 ASP 78 HA -0.05 0.06 0.40 -0.75 4.63 4.28 3ddjA1 ASP 78 HB2 0.17 0.14 0.02 -0.04 2.71 3.00 3ddjA1 ASP 78 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 3ddjA1 TYR 79 H 0.13 0.34 -0.32 -0.55 8.29 7.89 3ddjA1 TYR 79 HA -0.02 0.23 0.77 -0.75 4.56 4.79 3ddjA1 TYR 79 HB2 -0.03 -0.04 -0.04 -0.04 3.06 2.90 3ddjA1 TYR 79 HB3 -0.04 -0.02 -0.02 -0.04 2.98 2.86 3ddjA1 TYR 79 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.97 3ddjA1 TYR 79 HE2 -0.00 -0.01 -0.18 -0.04 6.85 6.61 3ddjA1 THR 81 HA -0.02 -0.01 0.19 -0.75 4.39 3.79 3ddjA1 THR 81 HB -0.03 -0.09 0.26 -0.04 4.32 4.42 3ddjA1 THR 81 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 3ddjA1 PRO 82 HA -0.03 0.21 0.84 -0.51 4.44 4.96 3ddjA1 PRO 82 HB2 -0.02 -0.02 0.08 -0.04 2.28 2.27 3ddjA1 PRO 82 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 3ddjA1 PRO 82 HG2 -0.02 0.01 0.03 -0.04 2.03 2.00 3ddjA1 PRO 82 HG3 -0.03 0.01 0.07 -0.04 2.03 2.03 3ddjA1 PRO 82 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 3ddjA1 PRO 82 HD3 -0.03 0.15 0.10 -0.04 3.65 3.84 3ddjA1 ASN 83 H -0.03 0.31 0.16 -0.55 8.53 8.42 3ddjA1 ASN 83 HA -0.04 0.01 0.25 -0.75 4.76 4.22 3ddjA1 ASN 83 HB2 -0.02 -0.08 -0.07 -0.04 2.88 2.67 3ddjA1 ASN 83 HB3 -0.03 0.11 -0.13 -0.04 2.79 2.70 3ddjA1 ASN 83 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.92 3ddjA1 ASN 83 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 3ddjA1 PRO 84 HA -0.14 0.10 0.27 -0.51 4.44 4.16 3ddjA1 PRO 84 HB2 -0.16 0.12 -0.14 -0.04 2.28 2.07 3ddjA1 PRO 84 HB3 -0.11 0.06 -0.05 -0.04 2.02 1.87 3ddjA1 PRO 84 HG2 -0.09 -0.02 -0.22 -0.04 2.03 1.66 3ddjA1 PRO 84 HG3 -0.07 -0.01 -0.38 -0.04 2.03 1.54 3ddjA1 PRO 84 HD2 -0.06 -0.00 -0.20 -0.04 3.68 3.38 3ddjA1 PRO 84 HD3 -0.05 0.17 -0.27 -0.04 3.65 3.45 3ddjA1 VAL 85 H -0.35 0.11 0.16 -0.55 8.24 7.61 3ddjA1 VAL 85 HA -0.15 0.05 0.60 -0.75 4.13 3.88 3ddjA1 VAL 85 HB -0.64 0.00 0.12 -0.04 2.12 1.56 3ddjA1 VAL 85 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.78 3ddjA1 VAL 85 HG23 -0.11 0.01 0.06 -0.04 0.95 0.86 3ddjA1 THR 86 H -0.15 0.16 0.20 -0.55 8.28 7.95 3ddjA1 THR 86 HA -0.12 0.27 0.83 -0.75 4.39 4.61 3ddjA1 THR 86 HB -0.13 0.06 -0.09 -0.04 4.32 4.11 3ddjA1 THR 86 HG23 -0.11 0.05 -0.36 -0.04 1.22 0.76 3ddjA1 VAL 87 H -0.09 0.63 0.27 -0.55 8.24 8.50 3ddjA1 VAL 87 HA -0.14 0.13 0.68 -0.75 4.13 4.04 3ddjA1 VAL 87 HB 0.02 -0.03 0.01 -0.04 2.12 2.09 3ddjA1 VAL 87 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.77 3ddjA1 VAL 87 HG23 0.02 0.01 -0.15 -0.04 0.95 0.78 3ddjA1 TYR 88 H -0.03 0.10 0.10 -0.55 8.29 7.91 3ddjA1 TYR 88 HA 0.00 0.40 0.77 -0.75 4.56 4.98 3ddjA1 TYR 88 HB2 0.01 -0.03 0.07 -0.04 3.06 3.08 3ddjA1 TYR 88 HB3 0.01 -0.15 0.04 -0.04 2.98 2.84 3ddjA1 TYR 88 HD2 0.01 0.04 -0.17 -0.04 7.15 6.98 3ddjA1 TYR 88 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 3ddjA1 ASN 89 H 0.17 0.44 0.25 -0.55 8.53 8.84 3ddjA1 ASN 89 HA 0.06 0.12 0.25 -0.75 4.76 4.44 3ddjA1 ASN 89 HB2 0.04 0.04 0.01 -0.04 2.88 2.93 3ddjA1 ASN 89 HB3 0.05 0.05 -0.09 -0.04 2.79 2.76 3ddjA1 ASN 89 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 3ddjA1 ASN 89 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 3ddjA1 THR 90 H 0.10 -0.00 -0.32 -0.55 8.28 7.51 3ddjA1 THR 90 HA 0.04 0.18 0.58 -0.75 4.39 4.44 3ddjA1 THR 90 HB 0.01 0.05 0.11 -0.04 4.32 4.45 3ddjA1 THR 90 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 3ddjA1 SER 91 H 0.11 0.44 -0.41 -0.55 8.46 8.04 3ddjA1 SER 91 HA 0.09 0.11 0.57 -0.75 4.49 4.50 3ddjA1 SER 91 HB2 0.10 -0.06 0.13 -0.04 3.95 4.08 3ddjA1 SER 91 HB3 0.15 -0.12 0.09 -0.04 3.93 4.01 3ddjA1 ASP 92 H 0.10 0.07 0.17 -0.55 8.40 8.20 3ddjA1 ASP 92 HA 0.10 0.26 0.55 -0.75 4.63 4.79 3ddjA1 ASP 92 HB2 0.12 0.04 0.12 -0.04 2.71 2.96 3ddjA1 ASP 92 HB3 0.09 0.12 0.09 -0.04 2.70 2.96 3ddjA1 GLU 93 H 0.15 0.31 0.08 -0.55 8.60 8.60 3ddjA1 GLU 93 HA 0.21 0.09 0.26 -0.75 4.29 4.10 3ddjA1 GLU 93 HB2 0.23 0.03 0.05 -0.04 2.09 2.35 3ddjA1 GLU 93 HB3 0.28 0.03 -0.03 -0.04 1.99 2.22 3ddjA1 GLU 93 HG2 0.11 -0.02 -0.10 -0.04 2.34 2.29 3ddjA1 GLU 93 HG3 0.12 0.01 -0.18 -0.04 2.34 2.25 3ddjA1 PHE 94 H 0.28 0.11 -0.13 -0.55 8.34 8.05 3ddjA1 PHE 94 HA 0.08 0.14 0.36 -0.75 4.62 4.44 3ddjA1 PHE 94 HB2 0.05 0.08 0.05 -0.04 3.15 3.29 3ddjA1 PHE 94 HB3 0.04 -0.05 0.03 -0.04 3.06 3.04 3ddjA1 PHE 94 HD2 0.01 -0.01 -0.23 -0.04 7.28 7.01 3ddjA1 PHE 94 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.22 3ddjA1 PHE 94 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 3ddjA1 THR 95 H 0.22 0.06 -0.27 -0.55 8.28 7.74 3ddjA1 THR 95 HA 0.07 0.08 0.47 -0.75 4.39 4.25 3ddjA1 THR 95 HB 0.10 0.04 0.08 -0.04 4.32 4.50 3ddjA1 THR 95 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 3ddjA1 ALA 96 H 0.06 0.32 -0.24 -0.55 8.40 7.99 3ddjA1 ALA 96 HA 0.00 0.02 0.32 -0.75 4.34 3.93 3ddjA1 ALA 96 HB3 0.16 0.02 -0.01 -0.04 1.41 1.54 3ddjA1 ILE 97 H -0.17 0.46 -0.13 -0.55 8.25 7.86 3ddjA1 ILE 97 HA -0.52 0.04 0.44 -0.75 4.18 3.38 3ddjA1 ILE 97 HB -0.36 0.08 0.15 -0.04 1.89 1.71 3ddjA1 ILE 97 HG12 -0.71 -0.03 0.01 -0.04 1.49 0.72 3ddjA1 ILE 97 HG13 -0.46 0.04 0.03 -0.04 1.21 0.77 3ddjA1 ILE 97 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.56 3ddjA1 ILE 97 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.78 3ddjA1 ASN 98 H -0.41 0.42 -0.22 -0.55 8.53 7.78 3ddjA1 ASN 98 HA -0.47 -0.01 0.34 -0.75 4.76 3.87 3ddjA1 ASN 98 HB2 -0.51 0.01 0.10 -0.04 2.88 2.44 3ddjA1 ASN 98 HB3 -0.15 0.04 0.14 -0.04 2.79 2.79 3ddjA1 ASN 98 HD21 0.10 -0.04 -0.01 -0.04 7.03 7.05 3ddjA1 ASN 98 HD22 0.41 0.02 0.02 -0.04 7.74 8.15 3ddjA1 ILE 99 H -0.11 0.55 -0.15 -0.55 8.25 7.99 3ddjA1 ILE 99 HA -0.03 -0.04 0.29 -0.75 4.18 3.64 3ddjA1 ILE 99 HB -0.00 0.17 0.07 -0.04 1.89 2.09 3ddjA1 ILE 99 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 3ddjA1 ILE 99 HG13 -0.01 0.12 0.04 -0.04 1.21 1.31 3ddjA1 ILE 99 HG23 0.16 -0.02 -0.00 -0.04 0.93 1.03 3ddjA1 ILE 99 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 3ddjA1 VAL 101 HA -0.18 -0.12 0.35 -0.75 4.13 3.42 3ddjA1 VAL 101 HB -0.56 0.06 0.11 -0.04 2.12 1.69 3ddjA1 VAL 101 HG13 -0.32 -0.03 -0.10 -0.04 0.97 0.48 3ddjA1 VAL 101 HG23 -0.23 0.00 -0.05 -0.04 0.95 0.63 3ddjA1 THR 102 H -0.25 0.77 -0.28 -0.55 8.28 7.97 3ddjA1 THR 102 HA -0.15 -0.01 0.30 -0.75 4.39 3.77 3ddjA1 THR 102 HB -0.08 -0.11 0.06 -0.04 4.32 4.15 3ddjA1 THR 102 HG23 -0.17 0.00 0.05 -0.04 1.22 1.06 3ddjA1 ARG 103 H -0.19 0.58 0.15 -0.55 8.46 8.45 3ddjA1 ARG 103 HA -0.24 0.13 0.79 -0.75 4.34 4.27 3ddjA1 ARG 103 HB2 -0.11 0.22 0.12 -0.04 1.90 2.09 3ddjA1 ARG 103 HB3 -0.43 -0.06 0.11 -0.04 1.80 1.38 3ddjA1 ARG 103 HG2 -0.06 -0.04 -0.00 -0.04 1.67 1.53 3ddjA1 ARG 103 HG3 -0.09 -0.02 -0.34 -0.04 1.67 1.18 3ddjA1 ARG 103 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 3ddjA1 ARG 103 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 3ddjA1 ASN 104 H -0.26 0.21 -0.21 -0.55 8.53 7.72 3ddjA1 ASN 104 HA -0.18 0.04 0.25 -0.75 4.76 4.12 3ddjA1 ASN 104 HB2 -0.17 0.04 -0.14 -0.04 2.88 2.56 3ddjA1 ASN 104 HB3 -0.26 0.12 0.04 -0.04 2.79 2.64 3ddjA1 ASN 104 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 3ddjA1 ASN 104 HD22 -0.10 0.01 0.05 -0.04 7.74 7.66 3ddjA1 PHE 105 H -0.12 0.24 -0.14 -0.55 8.34 7.77 3ddjA1 PHE 105 HA -0.02 0.13 0.91 -0.75 4.62 4.88 3ddjA1 PHE 105 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.02 3ddjA1 PHE 105 HB3 -0.02 0.08 0.07 -0.04 3.06 3.15 3ddjA1 PHE 105 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.16 3ddjA1 PHE 105 HE2 -0.03 -0.04 -0.00 -0.04 7.38 7.27 3ddjA1 PHE 105 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 3ddjA1 GLY 106 H 0.13 0.16 0.11 -0.55 8.43 8.29 3ddjA1 GLY 106 HA2 0.06 0.11 0.68 -0.51 4.01 4.35 3ddjA1 GLY 106 HA3 0.06 -0.03 0.35 -0.51 4.01 3.88 3ddjA1 SER 107 H 0.10 0.25 -0.10 -0.55 8.46 8.17 3ddjA1 SER 107 HA 0.08 0.21 0.74 -0.75 4.49 4.77 3ddjA1 SER 107 HB2 0.02 0.09 -0.04 -0.04 3.95 3.97 3ddjA1 SER 107 HB3 0.03 -0.03 -0.21 -0.04 3.93 3.68 3ddjA1 LEU 108 H 0.05 0.63 0.21 -0.55 8.37 8.71 3ddjA1 LEU 108 HA -0.09 0.28 0.63 -0.75 4.35 4.42 3ddjA1 LEU 108 HB2 0.04 -0.10 0.03 -0.04 1.64 1.57 3ddjA1 LEU 108 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 3ddjA1 LEU 108 HG 0.04 -0.02 -0.42 -0.04 1.64 1.19 3ddjA1 LEU 108 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 3ddjA1 LEU 108 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.66 3ddjA1 PRO 109 HA -0.03 0.15 0.83 -0.51 4.44 4.88 3ddjA1 PRO 109 HB2 -0.07 -0.04 -0.11 -0.04 2.28 2.03 3ddjA1 PRO 109 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 3ddjA1 PRO 109 HG2 -0.09 0.05 -0.07 -0.04 2.03 1.89 3ddjA1 PRO 109 HG3 -0.06 -0.00 -0.02 -0.04 2.03 1.91 3ddjA1 PRO 109 HD2 -0.13 0.43 0.23 -0.04 3.68 4.18 3ddjA1 PRO 109 HD3 -0.10 0.10 -0.03 -0.04 3.65 3.59 3ddjA1 VAL 110 H -0.02 0.72 0.26 -0.55 8.24 8.65 3ddjA1 VAL 110 HA -0.03 0.31 0.84 -0.75 4.13 4.51 3ddjA1 VAL 110 HB -0.00 -0.08 -0.15 -0.04 2.12 1.85 3ddjA1 VAL 110 HG13 0.03 -0.00 -0.35 -0.04 0.97 0.60 3ddjA1 VAL 110 HG23 0.00 0.03 -0.33 -0.04 0.95 0.61 3ddjA1 VAL 111 H -0.02 0.63 0.28 -0.55 8.24 8.59 3ddjA1 VAL 111 HA 0.02 0.20 0.94 -0.75 4.13 4.54 3ddjA1 VAL 111 HB 0.03 -0.12 -0.26 -0.04 2.12 1.73 3ddjA1 VAL 111 HG13 -0.04 0.01 -0.48 -0.04 0.97 0.41 3ddjA1 VAL 111 HG23 -0.13 0.03 -0.23 -0.04 0.95 0.58 3ddjA1 ASP 112 H 0.06 0.58 0.20 -0.55 8.40 8.70 3ddjA1 ASP 112 HA 0.11 0.06 0.73 -0.75 4.63 4.77 3ddjA1 ASP 112 HB2 0.03 -0.06 0.21 -0.04 2.71 2.85 3ddjA1 ASP 112 HB3 0.04 0.14 0.10 -0.04 2.70 2.94 3ddjA1 ILE 113 H 0.00 0.18 0.17 -0.55 8.25 8.05 3ddjA1 ILE 113 HA -0.19 0.13 0.37 -0.75 4.18 3.74 3ddjA1 ILE 113 HB -0.12 -0.01 0.15 -0.04 1.89 1.86 3ddjA1 ILE 113 HG12 -0.13 0.02 0.03 -0.04 1.49 1.37 3ddjA1 ILE 113 HG13 -0.13 0.04 0.09 -0.04 1.21 1.17 3ddjA1 ILE 113 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.76 3ddjA1 ILE 113 HD13 -0.56 0.01 0.04 -0.04 0.88 0.34 3ddjA1 ASN 114 H 0.04 0.00 -0.30 -0.55 8.53 7.73 3ddjA1 ASN 114 HA 0.04 0.23 0.75 -0.75 4.76 5.02 3ddjA1 ASN 114 HB2 0.02 -0.03 0.01 -0.04 2.88 2.85 3ddjA1 ASN 114 HB3 0.02 0.05 0.12 -0.04 2.79 2.94 3ddjA1 ASN 114 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.91 3ddjA1 ASN 114 HD22 0.01 0.11 -0.07 -0.04 7.74 7.74 3ddjA1 ASP 115 H 0.14 0.50 -0.42 -0.55 8.40 8.07 3ddjA1 ASP 115 HA 0.07 0.08 0.18 -0.75 4.63 4.21 3ddjA1 ASP 115 HB2 0.06 -0.02 -0.42 -0.04 2.71 2.29 3ddjA1 ASP 115 HB3 0.02 0.05 0.16 -0.04 2.70 2.90 3ddjA1 LYS 116 H 0.04 -0.12 -0.34 -0.55 8.42 7.45 3ddjA1 LYS 116 HA 0.01 0.31 0.80 -0.75 4.32 4.68 3ddjA1 LYS 116 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 3ddjA1 LYS 116 HB3 0.02 -0.21 0.04 -0.04 1.79 1.60 3ddjA1 LYS 116 HG2 0.01 0.21 -0.12 -0.04 1.46 1.51 3ddjA1 LYS 116 HG3 0.01 0.25 0.11 -0.04 1.46 1.79 3ddjA1 LYS 116 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3ddjA1 LYS 116 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.53 3ddjA1 LYS 116 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 3ddjA1 LYS 116 HE3 0.01 -0.14 -0.11 -0.04 2.99 2.71 3ddjA1 PRO 117 HA -0.01 0.13 0.51 -0.51 4.44 4.56 3ddjA1 PRO 117 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 3ddjA1 PRO 117 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 3ddjA1 PRO 117 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 3ddjA1 PRO 117 HG3 -0.01 0.00 -0.07 -0.04 2.03 1.91 3ddjA1 PRO 117 HD2 -0.00 0.19 0.12 -0.04 3.68 3.95 3ddjA1 PRO 117 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 3ddjA1 VAL 118 H 0.00 0.69 0.48 -0.55 8.24 8.87 3ddjA1 VAL 118 HA 0.00 0.15 0.83 -0.75 4.13 4.37 3ddjA1 VAL 118 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 3ddjA1 VAL 118 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 3ddjA1 VAL 118 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 3ddjA1 GLY 119 H -0.01 0.28 0.35 -0.55 8.43 8.50 3ddjA1 GLY 119 HA2 -0.01 0.14 0.54 -0.51 4.01 4.17 3ddjA1 GLY 119 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 3ddjA1 ILE 120 H -0.02 0.78 0.31 -0.55 8.25 8.77 3ddjA1 ILE 120 HA -0.01 0.07 0.77 -0.75 4.18 4.26 3ddjA1 ILE 120 HB -0.02 -0.03 -0.23 -0.04 1.89 1.57 3ddjA1 ILE 120 HG12 0.00 0.04 -0.27 -0.04 1.49 1.22 3ddjA1 ILE 120 HG13 -0.02 0.01 -0.32 -0.04 1.21 0.84 3ddjA1 ILE 120 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 3ddjA1 ILE 120 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 3ddjA1 VAL 121 H 0.01 0.57 0.21 -0.55 8.24 8.48 3ddjA1 VAL 121 HA -0.05 0.28 0.71 -0.75 4.13 4.31 3ddjA1 VAL 121 HB -0.05 0.03 -0.03 -0.04 2.12 2.03 3ddjA1 VAL 121 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 3ddjA1 VAL 121 HG23 0.17 -0.01 -0.05 -0.04 0.95 1.02 3ddjA1 THR 122 H 0.00 0.17 0.11 -0.55 8.28 8.01 3ddjA1 THR 122 HA 0.10 0.32 1.01 -0.75 4.39 5.06 3ddjA1 THR 122 HB 0.05 0.06 0.25 -0.04 4.32 4.64 3ddjA1 THR 122 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 3ddjA1 GLU 123 H 0.10 0.42 0.23 -0.55 8.60 8.80 3ddjA1 GLU 123 HA 0.22 0.11 0.39 -0.75 4.29 4.25 3ddjA1 GLU 123 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 3ddjA1 GLU 123 HB3 0.07 0.00 -0.12 -0.04 1.99 1.91 3ddjA1 GLU 123 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 3ddjA1 GLU 123 HG3 0.06 0.16 0.14 -0.04 2.34 2.65 3ddjA1 ARG 124 H 0.06 0.10 -0.20 -0.55 8.46 7.87 3ddjA1 ARG 124 HA 0.04 0.06 0.33 -0.75 4.34 4.01 3ddjA1 ARG 124 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 3ddjA1 ARG 124 HB3 0.00 0.03 0.06 -0.04 1.80 1.85 3ddjA1 ARG 124 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.53 3ddjA1 ARG 124 HG3 -0.00 0.02 0.09 -0.04 1.67 1.73 3ddjA1 ARG 124 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3ddjA1 ARG 124 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 3ddjA1 GLU 125 H -0.02 0.25 -0.29 -0.55 8.60 7.99 3ddjA1 GLU 125 HA -0.13 0.07 0.32 -0.75 4.29 3.80 3ddjA1 GLU 125 HB2 -0.34 0.02 0.13 -0.04 2.09 1.86 3ddjA1 GLU 125 HB3 -0.37 0.05 0.11 -0.04 1.99 1.74 3ddjA1 GLU 125 HG2 -0.13 0.22 0.13 -0.04 2.34 2.51 3ddjA1 GLU 125 HG3 -0.11 0.05 0.20 -0.04 2.34 2.43 3ddjA1 PHE 126 H 0.14 0.41 -0.25 -0.55 8.34 8.08 3ddjA1 PHE 126 HA -0.06 0.10 0.70 -0.75 4.62 4.60 3ddjA1 PHE 126 HB2 0.00 0.14 0.07 -0.04 3.15 3.32 3ddjA1 PHE 126 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.02 3ddjA1 PHE 126 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 3ddjA1 PHE 126 HE2 0.00 -0.02 -0.19 -0.04 7.38 7.13 3ddjA1 PHE 126 HZ -0.00 -0.04 -0.17 -0.04 7.32 7.07 3ddjA1 LEU 127 H 0.07 0.43 -0.20 -0.55 8.37 8.11 3ddjA1 LEU 127 HA 0.24 0.00 0.43 -0.75 4.35 4.26 3ddjA1 LEU 127 HB2 0.00 0.16 0.14 -0.04 1.64 1.91 3ddjA1 LEU 127 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 3ddjA1 LEU 127 HG 0.07 0.06 0.09 -0.04 1.64 1.82 3ddjA1 LEU 127 HD13 0.01 0.04 0.09 -0.04 0.93 1.02 3ddjA1 LEU 127 HD23 0.05 -0.05 0.00 -0.04 0.89 0.85 3ddjA1 LEU 128 H -0.13 0.29 -0.31 -0.55 8.37 7.67 3ddjA1 LEU 128 HA -0.22 0.06 0.44 -0.75 4.35 3.87 3ddjA1 LEU 128 HB2 -0.39 0.20 0.08 -0.04 1.64 1.49 3ddjA1 LEU 128 HB3 -1.13 -0.05 -0.04 -0.04 1.64 0.38 3ddjA1 LEU 128 HG -0.20 0.03 0.03 -0.04 1.64 1.46 3ddjA1 LEU 128 HD13 -0.21 0.02 0.04 -0.04 0.93 0.73 3ddjA1 LEU 128 HD23 -0.27 -0.02 0.04 -0.04 0.89 0.60 3ddjA1 LEU 129 H -0.17 0.42 -0.41 -0.55 8.37 7.67 3ddjA1 LEU 129 HA -0.50 -0.04 0.31 -0.75 4.35 3.36 3ddjA1 LEU 129 HB2 -0.13 0.27 0.09 -0.04 1.64 1.83 3ddjA1 LEU 129 HB3 -0.41 -0.04 -0.02 -0.04 1.64 1.13 3ddjA1 LEU 129 HG -0.82 -0.08 -0.16 -0.04 1.64 0.54 3ddjA1 LEU 129 HD13 -0.18 0.00 -0.06 -0.04 0.93 0.65 3ddjA1 LEU 129 HD23 0.20 0.00 -0.05 -0.04 0.89 1.00 3ddjA1 TYR 130 H 0.11 0.43 -0.45 -0.55 8.29 7.83 3ddjA1 TYR 130 HA 0.11 0.05 0.35 -0.75 4.56 4.31 3ddjA1 TYR 130 HB2 -0.00 0.27 0.11 -0.04 3.06 3.39 3ddjA1 TYR 130 HB3 0.03 -0.11 0.04 -0.04 2.98 2.90 3ddjA1 TYR 130 HD2 0.04 0.05 0.01 -0.04 7.15 7.21 3ddjA1 TYR 130 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 3ddjA1 LYS 131 H 0.00 0.46 -0.31 -0.55 8.42 8.02 3ddjA1 LYS 131 HA 0.08 0.01 0.37 -0.75 4.32 4.03 3ddjA1 LYS 131 HB2 0.03 0.09 0.13 -0.04 1.87 2.08 3ddjA1 LYS 131 HB3 0.09 -0.05 0.02 -0.04 1.79 1.81 3ddjA1 LYS 131 HG2 0.02 -0.05 0.04 -0.04 1.46 1.44 3ddjA1 LYS 131 HG3 -0.05 0.06 0.09 -0.04 1.46 1.52 3ddjA1 LYS 131 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 3ddjA1 LYS 131 HD3 0.09 -0.01 0.03 -0.04 1.68 1.76 3ddjA1 LYS 131 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3ddjA1 LYS 131 HE3 0.09 -0.02 0.00 -0.04 2.99 3.02 3ddjA1 ASP 132 H 0.09 0.25 -0.29 -0.55 8.40 7.90 3ddjA1 ASP 132 HA 0.14 0.11 0.48 -0.75 4.63 4.60 3ddjA1 ASP 132 HB2 0.24 0.11 0.04 -0.04 2.71 3.05 3ddjA1 ASP 132 HB3 0.34 0.02 0.13 -0.04 2.70 3.14 3ddjA1 LEU 133 H 0.17 0.43 -0.48 -0.55 8.37 7.94 3ddjA1 LEU 133 HA 0.12 0.13 0.85 -0.75 4.35 4.69 3ddjA1 LEU 133 HB2 0.18 0.03 0.07 -0.04 1.64 1.88 3ddjA1 LEU 133 HB3 0.11 0.07 0.04 -0.04 1.64 1.82 3ddjA1 LEU 133 HG 0.44 0.09 -0.15 -0.04 1.64 1.98 3ddjA1 LEU 133 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 3ddjA1 LEU 133 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 3ddjA1 ASP 134 H 0.05 0.13 0.15 -0.55 8.40 8.17 3ddjA1 ASP 134 HA 0.04 0.05 0.56 -0.75 4.63 4.54 3ddjA1 ASP 134 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 3ddjA1 ASP 134 HB3 -0.00 0.02 -0.13 -0.04 2.70 2.54 3ddjA1 GLU 135 H 0.03 0.15 0.11 -0.55 8.60 8.34 3ddjA1 GLU 135 HA 0.07 0.00 0.71 -0.75 4.29 4.32 3ddjA1 GLU 135 HB2 0.02 0.04 0.21 -0.04 2.09 2.32 3ddjA1 GLU 135 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 3ddjA1 GLU 135 HG2 0.06 -0.05 0.02 -0.04 2.34 2.33 3ddjA1 GLU 135 HG3 0.05 0.11 0.05 -0.04 2.34 2.51 3ddjA1 ILE 136 H 0.03 0.16 0.13 -0.55 8.25 8.02 3ddjA1 ILE 136 HA -0.17 0.16 0.60 -0.75 4.18 4.02 3ddjA1 ILE 136 HB -0.23 -0.02 0.10 -0.04 1.89 1.70 3ddjA1 ILE 136 HG12 -0.13 0.01 -0.11 -0.04 1.49 1.21 3ddjA1 ILE 136 HG13 -0.05 -0.05 -0.35 -0.04 1.21 0.72 3ddjA1 ILE 136 HG23 -1.01 0.01 -0.11 -0.04 0.93 -0.22 3ddjA1 ILE 136 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 3ddjA1 PHE 137 H 0.13 0.00 0.14 -0.55 8.34 8.07 3ddjA1 PHE 137 HA 0.11 0.31 0.93 -0.75 4.62 5.21 3ddjA1 PHE 137 HB2 0.26 -0.09 0.06 -0.04 3.15 3.33 3ddjA1 PHE 137 HB3 0.36 0.13 -0.03 -0.04 3.06 3.47 3ddjA1 PHE 137 HD2 0.15 0.00 -0.02 -0.04 7.28 7.37 3ddjA1 PHE 137 HE2 0.11 0.03 -0.08 -0.04 7.38 7.40 3ddjA1 PHE 137 HZ 0.09 0.04 -0.08 -0.04 7.32 7.33 3ddjA1 PRO 138 HA 0.11 0.18 0.57 -0.51 4.44 4.80 3ddjA1 PRO 138 HB2 0.07 0.10 0.09 -0.04 2.28 2.49 3ddjA1 PRO 138 HB3 0.07 0.12 0.01 -0.04 2.02 2.18 3ddjA1 PRO 138 HG2 0.09 -0.09 0.03 -0.04 2.03 2.02 3ddjA1 PRO 138 HG3 0.08 0.07 0.06 -0.04 2.03 2.20 3ddjA1 PRO 138 HD2 0.30 0.08 0.22 -0.04 3.68 4.25 3ddjA1 PRO 138 HD3 0.17 0.25 0.20 -0.04 3.65 4.23 3ddjA1 VAL 139 H 0.07 0.73 0.05 -0.55 8.24 8.54 3ddjA1 VAL 139 HA 0.11 -0.01 0.30 -0.75 4.13 3.78 3ddjA1 VAL 139 HB 0.04 0.05 0.04 -0.04 2.12 2.21 3ddjA1 VAL 139 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 3ddjA1 VAL 139 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 3ddjA1 LYS 140 H 0.05 0.58 -0.11 -0.55 8.42 8.38 3ddjA1 LYS 140 HA 0.01 0.01 0.25 -0.75 4.32 3.83 3ddjA1 LYS 140 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 3ddjA1 LYS 140 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 3ddjA1 LYS 140 HG2 -0.02 0.06 -0.16 -0.04 1.46 1.31 3ddjA1 LYS 140 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3ddjA1 LYS 140 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 3ddjA1 LYS 140 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.57 3ddjA1 LYS 140 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 3ddjA1 LYS 140 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3ddjA1 VAL 141 H 0.02 0.35 -0.38 -0.55 8.24 7.68 3ddjA1 VAL 141 HA -0.19 0.03 0.39 -0.75 4.13 3.61 3ddjA1 VAL 141 HB -0.16 0.10 0.06 -0.04 2.12 2.08 3ddjA1 VAL 141 HG13 -0.93 -0.01 -0.07 -0.04 0.97 -0.07 3ddjA1 VAL 141 HG23 0.00 -0.03 0.02 -0.04 0.95 0.90 3ddjA1 PHE 142 H 0.10 0.32 -0.24 -0.55 8.34 7.97 3ddjA1 PHE 142 HA -0.03 0.21 0.70 -0.75 4.62 4.74 3ddjA1 PHE 142 HB2 -0.00 -0.00 0.02 -0.04 3.15 3.12 3ddjA1 PHE 142 HB3 -0.00 -0.03 0.05 -0.04 3.06 3.04 3ddjA1 PHE 142 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.19 3ddjA1 PHE 142 HE2 -0.42 -0.01 -0.10 -0.04 7.38 6.81 3ddjA1 PHE 142 HZ -0.63 0.02 -0.05 -0.04 7.32 6.62 3ddjA1 SER 144 HA -0.01 -0.07 0.22 -0.75 4.49 3.87 3ddjA1 SER 144 HB2 -0.07 -0.04 0.14 -0.04 3.95 3.94 3ddjA1 SER 144 HB3 -0.03 -0.07 0.00 -0.04 3.93 3.79 3ddjA1 THR 145 H -0.01 0.07 0.13 -0.55 8.28 7.92 3ddjA1 THR 145 HA -0.02 0.31 1.18 -0.75 4.39 5.11 3ddjA1 THR 145 HB -0.01 0.01 0.18 -0.04 4.32 4.46 3ddjA1 THR 145 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 3ddjA1 LYS 146 H -0.01 0.09 -0.06 -0.55 8.42 7.89 3ddjA1 LYS 146 HA -0.00 0.20 0.92 -0.75 4.32 4.68 3ddjA1 LYS 146 HB2 0.02 -0.02 0.17 -0.04 1.87 1.99 3ddjA1 LYS 146 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 3ddjA1 LYS 146 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 3ddjA1 LYS 146 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.28 3ddjA1 LYS 146 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 3ddjA1 LYS 146 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 3ddjA1 LYS 146 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 3ddjA1 LYS 146 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3ddjA1 VAL 147 H -0.02 0.28 -0.19 -0.55 8.24 7.77 3ddjA1 VAL 147 HA -0.10 0.06 0.06 -0.75 4.13 3.40 3ddjA1 VAL 147 HB -0.04 -0.05 -0.11 -0.04 2.12 1.88 3ddjA1 VAL 147 HG13 -0.10 0.02 -0.23 -0.04 0.97 0.62 3ddjA1 VAL 147 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.57 3ddjA1 GLN 148 H -0.11 0.16 0.18 -0.55 8.47 8.16 3ddjA1 GLN 148 HA 0.05 0.03 0.67 -0.75 4.36 4.35 3ddjA1 GLN 148 HB2 0.23 0.03 0.14 -0.04 2.15 2.50 3ddjA1 GLN 148 HB3 0.11 -0.01 0.20 -0.04 2.02 2.28 3ddjA1 GLN 148 HG2 0.22 -0.00 -0.01 -0.04 2.40 2.57 3ddjA1 GLN 148 HG3 0.10 0.05 -0.26 -0.04 2.39 2.25 3ddjA1 GLN 148 HE21 0.05 -0.10 0.07 -0.04 6.97 6.95 3ddjA1 GLN 148 HE22 0.06 0.44 0.14 -0.04 7.69 8.29 3ddjA1 THR 149 H 0.03 0.11 0.18 -0.55 8.28 8.05 3ddjA1 THR 149 HA 0.01 0.33 0.87 -0.75 4.39 4.85 3ddjA1 THR 149 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 3ddjA1 THR 149 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.96 3ddjA1 ILE 150 H 0.03 0.51 0.30 -0.55 8.25 8.54 3ddjA1 ILE 150 HA 0.07 0.08 0.65 -0.75 4.18 4.22 3ddjA1 ILE 150 HB 0.04 0.13 -0.23 -0.04 1.89 1.80 3ddjA1 ILE 150 HG12 0.04 0.06 -0.07 -0.04 1.49 1.48 3ddjA1 ILE 150 HG13 0.06 -0.05 0.10 -0.04 1.21 1.28 3ddjA1 ILE 150 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3ddjA1 ILE 150 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 3ddjA1 TYR 151 H 0.16 0.14 0.14 -0.55 8.29 8.18 3ddjA1 TYR 151 HA -0.00 0.22 0.55 -0.75 4.56 4.58 3ddjA1 TYR 151 HB2 0.00 0.08 0.07 -0.04 3.06 3.17 3ddjA1 TYR 151 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 3ddjA1 TYR 151 HD2 -0.00 0.06 -0.12 -0.04 7.15 7.04 3ddjA1 TYR 151 HE2 -0.00 -0.03 -0.17 -0.04 6.85 6.61 3ddjA1 LYS 152 H -0.73 0.45 0.31 -0.55 8.42 7.90 3ddjA1 LYS 152 HA -0.17 0.08 0.21 -0.75 4.32 3.68 3ddjA1 LYS 152 HB2 -0.19 -0.00 0.05 -0.04 1.87 1.68 3ddjA1 LYS 152 HB3 -0.23 0.12 0.03 -0.04 1.79 1.67 3ddjA1 LYS 152 HG2 -0.85 -0.05 0.15 -0.04 1.46 0.67 3ddjA1 LYS 152 HG3 -0.41 -0.00 -0.17 -0.04 1.46 0.84 3ddjA1 LYS 152 HD2 -0.14 0.07 -0.04 -0.04 1.69 1.54 3ddjA1 LYS 152 HD3 -0.16 -0.04 -0.00 -0.04 1.68 1.44 3ddjA1 LYS 152 HE2 -0.08 -0.10 0.04 -0.04 2.99 2.80 3ddjA1 LYS 152 HE3 -0.15 0.00 -0.03 -0.04 2.99 2.77 3ddjA1 GLU 153 H -0.63 0.07 -0.27 -0.55 8.60 7.23 3ddjA1 GLU 153 HA -0.09 0.16 0.81 -0.75 4.29 4.42 3ddjA1 GLU 153 HB2 0.21 0.01 -0.02 -0.04 2.09 2.24 3ddjA1 GLU 153 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 3ddjA1 GLU 153 HG2 -0.32 -0.10 -0.04 -0.04 2.34 1.84 3ddjA1 GLU 153 HG3 0.12 0.04 -0.01 -0.04 2.34 2.45 3ddjA1 VAL 154 H 0.01 0.39 -0.22 -0.55 8.24 7.87 3ddjA1 VAL 154 HA 0.05 0.05 0.48 -0.75 4.13 3.96 3ddjA1 VAL 154 HB 0.04 0.11 0.07 -0.04 2.12 2.30 3ddjA1 VAL 154 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 3ddjA1 VAL 154 HG23 0.15 -0.02 0.05 -0.04 0.95 1.08 3ddjA1 ARG 155 H 0.01 0.11 0.20 -0.55 8.46 8.23 3ddjA1 ARG 155 HA -0.04 0.00 0.63 -0.75 4.34 4.18 3ddjA1 ARG 155 HB2 0.00 -0.10 0.17 -0.04 1.90 1.93 3ddjA1 ARG 155 HB3 -0.03 0.00 0.10 -0.04 1.80 1.84 3ddjA1 ARG 155 HG2 0.01 0.00 0.07 -0.04 1.67 1.71 3ddjA1 ARG 155 HG3 0.01 -0.03 0.13 -0.04 1.67 1.74 3ddjA1 ARG 155 HD2 0.04 -0.05 0.07 -0.04 3.22 3.23 3ddjA1 ARG 155 HD3 0.05 0.04 0.07 -0.04 3.22 3.34 3ddjA1 LEU 156 H -0.14 0.83 0.27 -0.55 8.37 8.79 3ddjA1 LEU 156 HA -0.13 0.01 0.30 -0.75 4.35 3.77 3ddjA1 LEU 156 HB2 -0.18 -0.02 -0.14 -0.04 1.64 1.26 3ddjA1 LEU 156 HB3 -0.42 0.24 0.12 -0.04 1.64 1.54 3ddjA1 LEU 156 HG -0.54 -0.01 -0.24 -0.04 1.64 0.81 3ddjA1 LEU 156 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 3ddjA1 LEU 156 HD23 -0.18 0.03 0.01 -0.04 0.89 0.70 3ddjA1 ASP 157 H -0.34 0.17 -0.14 -0.55 8.40 7.54 3ddjA1 ASP 157 HA -0.30 0.12 0.37 -0.75 4.63 4.06 3ddjA1 ASP 157 HB2 0.19 0.13 0.03 -0.04 2.71 3.02 3ddjA1 ASP 157 HB3 -0.39 0.02 0.01 -0.04 2.70 2.30 3ddjA1 GLN 158 H -0.03 0.08 -0.32 -0.55 8.47 7.65 3ddjA1 GLN 158 HA 0.04 0.11 0.52 -0.75 4.36 4.28 3ddjA1 GLN 158 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 3ddjA1 GLN 158 HB3 0.03 0.02 0.00 -0.04 2.02 2.02 3ddjA1 GLN 158 HG2 0.05 0.07 0.02 -0.04 2.40 2.50 3ddjA1 GLN 158 HG3 0.05 -0.06 -0.01 -0.04 2.39 2.33 3ddjA1 GLN 158 HE21 0.03 -0.02 0.03 -0.04 6.97 6.98 3ddjA1 GLN 158 HE22 0.03 0.04 0.01 -0.04 7.69 7.74 3ddjA1 ALA 159 H -0.03 0.35 -0.14 -0.55 8.40 8.04 3ddjA1 ALA 159 HA 0.02 0.02 0.40 -0.75 4.34 4.02 3ddjA1 ALA 159 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 3ddjA1 VAL 160 H -0.00 0.44 -0.29 -0.55 8.24 7.84 3ddjA1 VAL 160 HA 0.07 0.02 0.28 -0.75 4.13 3.74 3ddjA1 VAL 160 HB 0.15 0.10 0.11 -0.04 2.12 2.44 3ddjA1 VAL 160 HG13 0.16 0.00 -0.18 -0.04 0.97 0.91 3ddjA1 VAL 160 HG23 0.15 0.01 -0.05 -0.04 0.95 1.02 3ddjA1 LYS 161 H 0.07 0.40 -0.11 -0.55 8.42 8.22 3ddjA1 LYS 161 HA 0.06 0.04 0.41 -0.75 4.32 4.07 3ddjA1 LYS 161 HB2 0.05 0.03 0.17 -0.04 1.87 2.08 3ddjA1 LYS 161 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 3ddjA1 LYS 161 HG2 0.08 0.03 0.06 -0.04 1.46 1.59 3ddjA1 LYS 161 HG3 0.10 0.16 0.09 -0.04 1.46 1.77 3ddjA1 LYS 161 HD2 0.06 -0.07 0.01 -0.04 1.69 1.66 3ddjA1 LYS 161 HD3 0.07 0.04 0.02 -0.04 1.68 1.78 3ddjA1 LYS 161 HE2 0.14 0.11 -0.02 -0.04 2.99 3.17 3ddjA1 LYS 161 HE3 0.10 -0.01 -0.27 -0.04 2.99 2.77 3ddjA1 LEU 162 H 0.04 0.41 -0.35 -0.55 8.37 7.93 3ddjA1 LEU 162 HA 0.02 -0.02 0.22 -0.75 4.35 3.82 3ddjA1 LEU 162 HB2 0.04 -0.04 0.06 -0.04 1.64 1.65 3ddjA1 LEU 162 HB3 0.05 0.18 0.11 -0.04 1.64 1.94 3ddjA1 LEU 162 HG 0.09 -0.00 0.04 -0.04 1.64 1.73 3ddjA1 LEU 162 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 3ddjA1 LEU 162 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.86 3ddjA1 LEU 164 HA 0.00 -0.13 0.32 -0.75 4.35 3.80 3ddjA1 LEU 164 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 3ddjA1 LEU 164 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.54 3ddjA1 LEU 164 HG 0.05 0.08 0.05 -0.04 1.64 1.78 3ddjA1 LEU 164 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.75 3ddjA1 LEU 164 HD23 0.03 -0.03 0.04 -0.04 0.89 0.89 3ddjA1 ARG 165 H -0.01 0.63 -0.78 -0.55 8.46 7.75 3ddjA1 ARG 165 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 3ddjA1 ARG 165 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 3ddjA1 ARG 165 HB3 -0.03 0.05 0.16 -0.04 1.80 1.94 3ddjA1 ARG 165 HG2 -0.04 -0.02 -0.18 -0.04 1.67 1.39 3ddjA1 ARG 165 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 3ddjA1 ARG 165 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.08 3ddjA1 ARG 165 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 3ddjA1 ARG 166 H -0.13 0.59 0.27 -0.55 8.46 8.63 3ddjA1 ARG 166 HA -0.26 0.13 0.69 -0.75 4.34 4.15 3ddjA1 ARG 166 HB2 -0.45 0.03 0.07 -0.04 1.90 1.50 3ddjA1 ARG 166 HB3 -0.74 -0.05 0.12 -0.04 1.80 1.10 3ddjA1 ARG 166 HG2 -0.11 -0.01 -0.11 -0.04 1.67 1.40 3ddjA1 ARG 166 HG3 -0.05 0.12 0.08 -0.04 1.67 1.78 3ddjA1 ARG 166 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 3ddjA1 ARG 166 HD3 0.10 -0.03 0.03 -0.04 3.22 3.27 3ddjA1 GLY 167 H -0.18 0.23 -0.42 -0.55 8.43 7.50 3ddjA1 GLY 167 HA2 -0.09 0.06 0.24 -0.51 4.01 3.71 3ddjA1 GLY 167 HA3 -0.17 0.07 0.40 -0.51 4.01 3.80 3ddjA1 PHE 168 H -0.09 0.16 -0.18 -0.55 8.34 7.68 3ddjA1 PHE 168 HA 0.01 0.16 0.89 -0.75 4.62 4.93 3ddjA1 PHE 168 HB2 0.01 0.02 -0.10 -0.04 3.15 3.04 3ddjA1 PHE 168 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 3ddjA1 PHE 168 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 3ddjA1 PHE 168 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 3ddjA1 PHE 168 HZ 0.01 -0.02 0.03 -0.04 7.32 7.29 3ddjA1 ARG 169 H 0.16 0.16 0.14 -0.55 8.46 8.37 3ddjA1 ARG 169 HA 0.08 0.16 0.71 -0.75 4.34 4.55 3ddjA1 ARG 169 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 3ddjA1 ARG 169 HB3 0.05 -0.10 0.11 -0.04 1.80 1.82 3ddjA1 ARG 169 HG2 0.06 0.01 0.00 -0.04 1.67 1.70 3ddjA1 ARG 169 HG3 0.08 0.07 -0.00 -0.04 1.67 1.77 3ddjA1 ARG 169 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 3ddjA1 ARG 169 HD3 0.04 -0.02 0.04 -0.04 3.22 3.23 3ddjA1 ARG 170 H 0.11 0.21 -0.13 -0.55 8.46 8.09 3ddjA1 ARG 170 HA 0.04 0.24 0.93 -0.75 4.34 4.79 3ddjA1 ARG 170 HB2 -0.02 -0.01 -0.11 -0.04 1.90 1.72 3ddjA1 ARG 170 HB3 -0.00 0.04 -0.16 -0.04 1.80 1.64 3ddjA1 ARG 170 HG2 0.02 0.01 -0.20 -0.04 1.67 1.45 3ddjA1 ARG 170 HG3 0.03 -0.18 -0.59 -0.04 1.67 0.88 3ddjA1 ARG 170 HD2 -0.01 0.02 -0.16 -0.04 3.22 3.04 3ddjA1 ARG 170 HD3 -0.00 0.03 -0.16 -0.04 3.22 3.05 3ddjA1 LEU 171 H 0.02 0.70 0.23 -0.55 8.37 8.76 3ddjA1 LEU 171 HA -0.02 0.30 0.94 -0.75 4.35 4.81 3ddjA1 LEU 171 HB2 0.03 -0.14 0.03 -0.04 1.64 1.51 3ddjA1 LEU 171 HB3 0.03 0.07 -0.15 -0.04 1.64 1.55 3ddjA1 LEU 171 HG 0.08 -0.05 -0.36 -0.04 1.64 1.27 3ddjA1 LEU 171 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 3ddjA1 LEU 171 HD23 0.16 0.06 -0.15 -0.04 0.89 0.91 3ddjA1 PRO 172 HA -0.02 0.14 0.82 -0.51 4.44 4.87 3ddjA1 PRO 172 HB2 -0.02 -0.05 -0.04 -0.04 2.28 2.13 3ddjA1 PRO 172 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 3ddjA1 PRO 172 HG2 -0.05 0.02 -0.05 -0.04 2.03 1.92 3ddjA1 PRO 172 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.94 3ddjA1 PRO 172 HD2 -0.06 0.38 0.20 -0.04 3.68 4.16 3ddjA1 PRO 172 HD3 -0.08 0.14 0.04 -0.04 3.65 3.70 3ddjA1 VAL 173 H -0.01 0.72 0.31 -0.55 8.24 8.71 3ddjA1 VAL 173 HA -0.01 0.28 0.82 -0.75 4.13 4.47 3ddjA1 VAL 173 HB -0.03 -0.07 -0.08 -0.04 2.12 1.90 3ddjA1 VAL 173 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 3ddjA1 VAL 173 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 3ddjA1 ILE 174 H 0.02 0.60 0.30 -0.55 8.25 8.62 3ddjA1 ILE 174 HA 0.01 0.36 0.97 -0.75 4.18 4.77 3ddjA1 ILE 174 HB 0.06 -0.18 -0.06 -0.04 1.89 1.67 3ddjA1 ILE 174 HG12 0.07 0.02 -0.20 -0.04 1.49 1.34 3ddjA1 ILE 174 HG13 0.14 -0.11 -0.14 -0.04 1.21 1.06 3ddjA1 ILE 174 HG23 0.02 0.02 -0.40 -0.04 0.93 0.53 3ddjA1 ILE 174 HD13 0.09 0.03 -0.11 -0.04 0.88 0.84 3ddjA1 ASP 175 H 0.04 0.34 0.18 -0.55 8.40 8.41 3ddjA1 ASP 175 HA -0.01 0.16 0.89 -0.75 4.63 4.92 3ddjA1 ASP 175 HB2 0.03 -0.07 0.21 -0.04 2.71 2.85 3ddjA1 ASP 175 HB3 -0.01 0.15 0.03 -0.04 2.70 2.83 3ddjA1 ASP 176 H 0.15 0.21 0.16 -0.55 8.40 8.37 3ddjA1 ASP 176 HA 0.13 0.13 0.45 -0.75 4.63 4.59 3ddjA1 ASP 176 HB2 0.07 -0.01 0.12 -0.04 2.71 2.86 3ddjA1 ASP 176 HB3 0.05 0.08 0.04 -0.04 2.70 2.82 3ddjA1 ASP 177 H 0.06 0.01 -0.28 -0.55 8.40 7.64 3ddjA1 ASP 177 HA 0.02 0.29 0.79 -0.75 4.63 4.97 3ddjA1 ASP 177 HB2 0.02 -0.06 0.04 -0.04 2.71 2.67 3ddjA1 ASP 177 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 3ddjA1 ASN 178 H 0.06 0.41 -0.42 -0.55 8.53 8.04 3ddjA1 ASN 178 HA 0.05 0.00 0.25 -0.75 4.76 4.31 3ddjA1 ASN 178 HB2 0.02 0.00 -0.23 -0.04 2.88 2.63 3ddjA1 ASN 178 HB3 0.02 0.13 0.08 -0.04 2.79 2.97 3ddjA1 ASN 178 HD21 0.01 0.04 0.05 -0.04 7.03 7.08 3ddjA1 ASN 178 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 3ddjA1 LYS 179 H 0.03 -0.14 -0.51 -0.55 8.42 7.24 3ddjA1 LYS 179 HA 0.01 0.00 0.59 -0.75 4.32 4.16 3ddjA1 LYS 179 HB2 0.01 0.00 -0.07 -0.04 1.87 1.77 3ddjA1 LYS 179 HB3 0.01 0.00 0.02 -0.04 1.79 1.77 3ddjA1 LYS 179 HG2 0.02 -0.22 -0.10 -0.04 1.46 1.12 3ddjA1 LYS 179 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 3ddjA1 LYS 179 HD2 0.01 0.00 -0.08 -0.04 1.69 1.57 3ddjA1 LYS 179 HD3 0.01 0.00 -0.35 -0.04 1.68 1.30 3ddjA1 LYS 179 HE2 0.01 -0.14 0.01 -0.04 2.99 2.83 3ddjA1 LYS 179 HE3 0.01 0.00 0.04 -0.04 2.99 2.99 3ddjA1 VAL 180 H 0.00 0.63 0.28 -0.55 8.24 8.60 3ddjA1 VAL 180 HA -0.00 0.24 0.74 -0.75 4.13 4.35 3ddjA1 VAL 180 HB -0.01 0.01 0.11 -0.04 2.12 2.19 3ddjA1 VAL 180 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 3ddjA1 VAL 180 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 3ddjA1 VAL 181 H -0.02 0.61 0.36 -0.55 8.24 8.64 3ddjA1 VAL 181 HA -0.01 0.19 0.86 -0.75 4.13 4.42 3ddjA1 VAL 181 HB -0.03 0.02 0.08 -0.04 2.12 2.15 3ddjA1 VAL 181 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.68 3ddjA1 VAL 181 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 3ddjA1 GLY 182 H -0.02 0.21 0.24 -0.55 8.43 8.32 3ddjA1 GLY 182 HA2 -0.02 0.12 0.39 -0.51 4.01 3.99 3ddjA1 GLY 182 HA3 -0.02 0.13 0.42 -0.51 4.01 4.03 3ddjA1 ILE 183 H -0.01 0.83 0.27 -0.55 8.25 8.78 3ddjA1 ILE 183 HA -0.01 0.08 0.75 -0.75 4.18 4.25 3ddjA1 ILE 183 HB -0.01 0.03 0.02 -0.04 1.89 1.89 3ddjA1 ILE 183 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.33 3ddjA1 ILE 183 HG13 -0.01 -0.07 -0.55 -0.04 1.21 0.54 3ddjA1 ILE 183 HG23 -0.01 -0.02 -0.35 -0.04 0.93 0.51 3ddjA1 ILE 183 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 3ddjA1 VAL 184 H -0.00 0.60 0.18 -0.55 8.24 8.46 3ddjA1 VAL 184 HA 0.00 0.24 0.85 -0.75 4.13 4.47 3ddjA1 VAL 184 HB -0.01 0.00 -0.07 -0.04 2.12 2.00 3ddjA1 VAL 184 HG13 0.01 0.03 -0.07 -0.04 0.97 0.89 3ddjA1 VAL 184 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3ddjA1 THR 185 H 0.02 0.18 0.17 -0.55 8.28 8.09 3ddjA1 THR 185 HA 0.03 0.36 1.10 -0.75 4.39 5.13 3ddjA1 THR 185 HB 0.03 0.06 0.17 -0.04 4.32 4.53 3ddjA1 THR 185 HG23 0.01 0.06 -0.24 -0.04 1.22 1.01 3ddjA1 VAL 186 H 0.04 0.65 0.32 -0.55 8.24 8.70 3ddjA1 VAL 186 HA 0.06 0.09 0.49 -0.75 4.13 4.02 3ddjA1 VAL 186 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 3ddjA1 VAL 186 HG13 0.06 0.06 0.05 -0.04 0.97 1.09 3ddjA1 VAL 186 HG23 0.04 0.03 0.09 -0.04 0.95 1.07 3ddjA1 VAL 187 H 0.03 0.12 -0.13 -0.55 8.24 7.71 3ddjA1 VAL 187 HA 0.03 0.09 0.47 -0.75 4.13 3.97 3ddjA1 VAL 187 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 3ddjA1 VAL 187 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 3ddjA1 VAL 187 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 3ddjA1 ASN 188 H 0.03 0.06 -0.11 -0.55 8.53 7.96 3ddjA1 ASN 188 HA 0.03 0.09 0.57 -0.75 4.76 4.70 3ddjA1 ASN 188 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 3ddjA1 ASN 188 HB3 0.02 0.08 0.07 -0.04 2.79 2.91 3ddjA1 ASN 188 HD21 0.01 0.06 0.24 -0.04 7.03 7.30 3ddjA1 ASN 188 HD22 0.02 -0.09 0.12 -0.04 7.74 7.75 3ddjA1 ALA 189 H 0.06 0.46 -0.23 -0.55 8.40 8.14 3ddjA1 ALA 189 HA 0.10 0.02 0.32 -0.75 4.34 4.04 3ddjA1 ALA 189 HB3 0.13 0.04 0.04 -0.04 1.41 1.58 3ddjA1 ILE 190 H 0.08 0.58 -0.11 -0.55 8.25 8.26 3ddjA1 ILE 190 HA 0.12 0.02 0.49 -0.75 4.18 4.07 3ddjA1 ILE 190 HB 0.06 0.11 0.12 -0.04 1.89 2.14 3ddjA1 ILE 190 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 3ddjA1 ILE 190 HG13 0.16 -0.07 0.04 -0.04 1.21 1.30 3ddjA1 ILE 190 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 3ddjA1 ILE 190 HD13 0.06 0.02 -0.07 -0.04 0.88 0.84 3ddjA1 LYS 191 H 0.07 0.52 -0.21 -0.55 8.42 8.23 3ddjA1 LYS 191 HA 0.05 0.00 0.45 -0.75 4.32 4.06 3ddjA1 LYS 191 HB2 0.04 0.00 0.15 -0.04 1.87 2.01 3ddjA1 LYS 191 HB3 0.05 0.20 0.17 -0.04 1.79 2.17 3ddjA1 LYS 191 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.24 3ddjA1 LYS 191 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 3ddjA1 LYS 191 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 3ddjA1 LYS 191 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 3ddjA1 LYS 191 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3ddjA1 LYS 191 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3ddjA1 GLN 192 H 0.10 0.43 -0.25 -0.55 8.47 8.20 3ddjA1 GLN 192 HA 0.09 0.04 0.41 -0.75 4.36 4.15 3ddjA1 GLN 192 HB2 0.21 0.10 0.16 -0.04 2.15 2.58 3ddjA1 GLN 192 HB3 0.19 0.15 0.03 -0.04 2.02 2.35 3ddjA1 GLN 192 HG2 0.07 0.17 0.09 -0.04 2.40 2.68 3ddjA1 GLN 192 HG3 0.04 -0.05 0.05 -0.04 2.39 2.39 3ddjA1 GLN 192 HE21 0.18 -0.09 0.03 -0.04 6.97 7.04 3ddjA1 GLN 192 HE22 0.16 0.54 0.19 -0.04 7.69 8.53 3ddjA1 LEU 193 H 0.13 0.54 -0.06 -0.55 8.37 8.44 3ddjA1 LEU 193 HA -0.20 -0.03 0.36 -0.75 4.35 3.73 3ddjA1 LEU 193 HB2 -0.40 0.04 0.06 -0.04 1.64 1.30 3ddjA1 LEU 193 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 3ddjA1 LEU 193 HG -0.42 -0.03 -0.17 -0.04 1.64 0.98 3ddjA1 LEU 193 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.16 3ddjA1 LEU 193 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 3ddjA1 ALA 194 H 0.04 0.71 -0.19 -0.55 8.40 8.41 3ddjA1 ALA 194 HA -0.28 -0.03 0.34 -0.75 4.34 3.62 3ddjA1 ALA 194 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 3ddjA1 LYS 195 H -0.09 0.45 -0.26 -0.55 8.42 7.96 3ddjA1 LYS 195 HA -0.26 0.02 0.51 -0.75 4.32 3.84 3ddjA1 LYS 195 HB2 -0.19 0.14 0.15 -0.04 1.87 1.93 3ddjA1 LYS 195 HB3 -0.92 -0.08 0.01 -0.04 1.79 0.76 3ddjA1 LYS 195 HG2 -0.20 -0.06 0.04 -0.04 1.46 1.20 3ddjA1 LYS 195 HG3 -0.09 0.27 0.12 -0.04 1.46 1.71 3ddjA1 LYS 195 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 3ddjA1 LYS 195 HD3 -0.07 -0.06 0.00 -0.04 1.68 1.51 3ddjA1 LYS 195 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3ddjA1 LYS 195 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3ddjA1 ALA 196 H -0.09 0.59 -0.14 -0.55 8.40 8.22 3ddjA1 ALA 196 HA 0.08 0.06 0.41 -0.75 4.34 4.14 3ddjA1 ALA 196 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 3ddjA1 VAL 197 H -0.29 0.68 -0.20 -0.55 8.24 7.87 3ddjA1 VAL 197 HA -0.17 -0.02 0.48 -0.75 4.13 3.67 3ddjA1 VAL 197 HB -0.62 0.11 0.09 -0.04 2.12 1.67 3ddjA1 VAL 197 HG13 -0.26 0.00 -0.13 -0.04 0.97 0.54 3ddjA1 VAL 197 HG23 -0.74 0.03 -0.04 -0.04 0.95 0.15 3ddjA1 ASP 198 H -0.18 0.61 -0.09 -0.55 8.40 8.19 3ddjA1 ASP 198 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 3ddjA1 ASP 198 HB2 -0.09 0.07 0.13 -0.04 2.71 2.78 3ddjA1 ASP 198 HB3 -0.15 0.05 0.16 -0.04 2.70 2.72 3ddjA1 LYS 199 H -0.12 0.49 -0.25 -0.55 8.42 8.00 3ddjA1 LYS 199 HA -0.02 0.13 0.62 -0.75 4.32 4.30 3ddjA1 LYS 199 HB2 -0.03 0.04 0.03 -0.04 1.87 1.87 3ddjA1 LYS 199 HB3 0.09 -0.07 0.08 -0.04 1.79 1.84 3ddjA1 LYS 199 HG2 -0.24 0.06 -0.01 -0.04 1.46 1.23 3ddjA1 LYS 199 HG3 -0.22 -0.06 -0.02 -0.04 1.46 1.12 3ddjA1 LYS 199 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3ddjA1 LYS 199 HD3 -0.04 0.08 -0.18 -0.04 1.68 1.49 3ddjA1 LYS 199 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.82 3ddjA1 LYS 199 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 3ddjA1 LEU 200 H -0.02 0.30 -0.47 -0.55 8.37 7.63 3ddjA1 LEU 200 HA 0.01 0.03 0.32 -0.75 4.35 3.96 3ddjA1 LEU 200 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 3ddjA1 LEU 200 HB3 0.02 -0.13 0.25 -0.04 1.64 1.74 3ddjA1 LEU 200 HG 0.04 0.10 -0.21 -0.04 1.64 1.53 3ddjA1 LEU 200 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 3ddjA1 LEU 200 HD23 0.08 0.03 -0.05 -0.04 0.89 0.91 3ddjA1 ASP 201 H 0.08 0.50 -0.10 -0.55 8.40 8.32 3ddjA1 ASP 201 HA 0.08 0.18 0.88 -0.75 4.63 5.02 3ddjA1 ASP 201 HB2 0.17 0.23 -0.20 -0.04 2.71 2.87 3ddjA1 ASP 201 HB3 0.43 -0.04 0.05 -0.04 2.70 3.10 3ddjA1 PRO 202 HA 0.23 0.08 0.29 -0.51 4.44 4.54 3ddjA1 PRO 202 HB2 0.17 -0.02 -0.02 -0.04 2.28 2.38 3ddjA1 PRO 202 HB3 0.24 0.13 0.08 -0.04 2.02 2.42 3ddjA1 PRO 202 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3ddjA1 PRO 202 HG3 0.03 0.12 -0.10 -0.04 2.03 2.04 3ddjA1 PRO 202 HD2 0.05 0.06 0.16 -0.04 3.68 3.92 3ddjA1 PRO 202 HD3 0.05 0.23 -0.00 -0.04 3.65 3.89 3ddjA1 ASP 203 H 0.08 0.16 -0.36 -0.55 8.40 7.73 3ddjA1 ASP 203 HA 0.09 0.00 0.32 -0.75 4.63 4.29 3ddjA1 ASP 203 HB2 -0.12 0.04 -0.02 -0.04 2.71 2.57 3ddjA1 ASP 203 HB3 -0.10 0.05 -0.05 -0.04 2.70 2.56 3ddjA1 TYR 204 H 0.20 0.36 -0.29 -0.55 8.29 8.01 3ddjA1 TYR 204 HA 0.03 0.07 0.36 -0.75 4.56 4.27 3ddjA1 TYR 204 HB2 0.04 0.05 -0.00 -0.04 3.06 3.10 3ddjA1 TYR 204 HB3 0.04 0.05 0.05 -0.04 2.98 3.07 3ddjA1 TYR 204 HD2 0.02 0.10 -0.01 -0.04 7.15 7.22 3ddjA1 TYR 204 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3ddjA1 PHE 205 H 0.24 0.35 -0.35 -0.55 8.34 8.02 3ddjA1 PHE 205 HA -0.06 0.16 0.78 -0.75 4.62 4.74 3ddjA1 PHE 205 HB2 -0.10 0.02 -0.18 -0.04 3.15 2.85 3ddjA1 PHE 205 HB3 -0.29 0.03 0.11 -0.04 3.06 2.87 3ddjA1 PHE 205 HD2 -0.91 -0.00 -0.13 -0.04 7.28 6.20 3ddjA1 PHE 205 HE2 -0.19 0.05 -0.07 -0.04 7.38 7.13 3ddjA1 PHE 205 HZ -0.07 0.07 -0.07 -0.04 7.32 7.21 3ddjA1 TYR 206 H 0.22 0.60 0.23 -0.55 8.29 8.79 3ddjA1 TYR 206 HA -0.05 -0.01 0.46 -0.75 4.56 4.20 3ddjA1 TYR 206 HB2 0.08 0.04 0.01 -0.04 3.06 3.15 3ddjA1 TYR 206 HB3 0.05 -0.03 0.07 -0.04 2.98 3.03 3ddjA1 TYR 206 HD2 0.13 -0.03 0.08 -0.04 7.15 7.29 3ddjA1 TYR 206 HE2 0.17 0.03 -0.08 -0.04 6.85 6.94 3ddjA1 GLY 207 H 0.07 0.32 -0.20 -0.55 8.43 8.07 3ddjA1 GLY 207 HA2 0.03 0.07 0.51 -0.51 4.01 4.10 3ddjA1 GLY 207 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 3ddjA1 LYS 208 H -0.07 0.27 -0.48 -0.55 8.42 7.58 3ddjA1 LYS 208 HA -0.04 0.15 0.84 -0.75 4.32 4.52 3ddjA1 LYS 208 HB2 -0.11 0.03 0.01 -0.04 1.87 1.76 3ddjA1 LYS 208 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.71 3ddjA1 LYS 208 HG2 -0.01 -0.01 -0.31 -0.04 1.46 1.09 3ddjA1 LYS 208 HG3 0.01 0.10 -0.02 -0.04 1.46 1.51 3ddjA1 LYS 208 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 3ddjA1 LYS 208 HD3 -0.03 0.06 -0.25 -0.04 1.68 1.42 3ddjA1 LYS 208 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 3ddjA1 LYS 208 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 3ddjA1 VAL 209 H -0.04 0.17 0.16 -0.55 8.24 7.97 3ddjA1 VAL 209 HA -0.05 0.09 0.86 -0.75 4.13 4.28 3ddjA1 VAL 209 HB -0.04 0.02 -0.16 -0.04 2.12 1.89 3ddjA1 VAL 209 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 3ddjA1 VAL 209 HG23 -0.04 -0.04 -0.01 -0.04 0.95 0.82 3ddjA1 VAL 210 H -0.05 0.66 0.06 -0.55 8.24 8.36 3ddjA1 VAL 210 HA -0.05 0.02 0.11 -0.75 4.13 3.45 3ddjA1 VAL 210 HB -0.03 0.00 -0.03 -0.04 2.12 2.01 3ddjA1 VAL 210 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 3ddjA1 VAL 210 HG23 -0.06 0.00 -0.10 -0.04 0.95 0.75 3ddjA1 LYS 211 H -0.07 0.44 -0.06 -0.55 8.42 8.17 3ddjA1 LYS 211 HA -0.05 0.08 0.25 -0.75 4.32 3.84 3ddjA1 LYS 211 HB2 -0.06 0.02 0.04 -0.04 1.87 1.82 3ddjA1 LYS 211 HB3 -0.10 -0.02 0.07 -0.04 1.79 1.69 3ddjA1 LYS 211 HG2 -0.06 -0.06 -0.03 -0.04 1.46 1.27 3ddjA1 LYS 211 HG3 -0.05 0.05 -0.29 -0.04 1.46 1.13 3ddjA1 LYS 211 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.52 3ddjA1 LYS 211 HD3 -0.10 -0.06 -0.14 -0.04 1.68 1.34 3ddjA1 LYS 211 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 3ddjA1 LYS 211 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 3ddjA1 ASP 212 H -0.04 0.18 -0.42 -0.55 8.40 7.56 3ddjA1 ASP 212 HA -0.02 0.05 0.47 -0.75 4.63 4.37 3ddjA1 ASP 212 HB2 -0.03 0.15 0.06 -0.04 2.71 2.85 3ddjA1 ASP 212 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 3ddjA1 VAL 213 H -0.02 0.39 -0.29 -0.55 8.24 7.76 3ddjA1 VAL 213 HA -0.00 0.24 0.84 -0.75 4.13 4.45 3ddjA1 VAL 213 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 3ddjA1 VAL 213 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 3ddjA1 VAL 213 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 3ddjA1 VAL 215 HA -0.00 -0.08 0.25 -0.75 4.13 3.54 3ddjA1 VAL 215 HB -0.00 0.02 0.22 -0.04 2.12 2.31 3ddjA1 VAL 215 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 3ddjA1 VAL 215 HG23 0.00 -0.01 0.17 -0.04 0.95 1.07 3ddjA1 THR 216 H -0.01 0.07 0.12 -0.55 8.28 7.92 3ddjA1 THR 216 HA -0.01 0.27 1.00 -0.75 4.39 4.90 3ddjA1 THR 216 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 3ddjA1 THR 216 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 3ddjA1 ASN 217 H -0.01 0.05 -0.01 -0.55 8.53 8.02 3ddjA1 ASN 217 HA -0.01 0.11 0.77 -0.75 4.76 4.89 3ddjA1 ASN 217 HB2 -0.00 0.01 0.12 -0.04 2.88 2.97 3ddjA1 ASN 217 HB3 -0.00 0.05 -0.08 -0.04 2.79 2.71 3ddjA1 ASN 217 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 3ddjA1 ASN 217 HD22 -0.00 0.05 0.05 -0.04 7.74 7.80 3ddjA1 LEU 218 H -0.01 0.22 0.08 -0.55 8.37 8.12 3ddjA1 LEU 218 HA -0.01 0.12 0.62 -0.75 4.35 4.33 3ddjA1 LEU 218 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 3ddjA1 LEU 218 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.44 3ddjA1 LEU 218 HG -0.01 0.14 -0.20 -0.04 1.64 1.53 3ddjA1 LEU 218 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 3ddjA1 LEU 218 HD23 -0.01 -0.00 -0.44 -0.04 0.89 0.39 3ddjA1 VAL 219 H -0.01 0.26 0.08 -0.55 8.24 8.01 3ddjA1 VAL 219 HA -0.01 0.12 0.86 -0.75 4.13 4.35 3ddjA1 VAL 219 HB -0.01 0.04 0.16 -0.04 2.12 2.27 3ddjA1 VAL 219 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3ddjA1 VAL 219 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.74 3ddjA1 THR 220 H -0.01 0.18 0.14 -0.55 8.28 8.05 3ddjA1 THR 220 HA -0.01 0.29 0.98 -0.75 4.39 4.90 3ddjA1 THR 220 HB -0.00 0.00 0.08 -0.04 4.32 4.36 3ddjA1 THR 220 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 3ddjA1 ILE 221 H -0.00 0.59 0.30 -0.55 8.25 8.58 3ddjA1 ILE 221 HA -0.00 0.09 0.65 -0.75 4.18 4.16 3ddjA1 ILE 221 HB -0.01 0.08 -0.28 -0.04 1.89 1.64 3ddjA1 ILE 221 HG12 0.00 0.10 -0.04 -0.04 1.49 1.51 3ddjA1 ILE 221 HG13 -0.00 -0.04 0.07 -0.04 1.21 1.20 3ddjA1 ILE 221 HG23 -0.00 0.01 -0.32 -0.04 0.93 0.58 3ddjA1 ILE 221 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 3ddjA1 ASP 222 H 0.00 0.14 0.12 -0.55 8.40 8.11 3ddjA1 ASP 222 HA 0.00 0.12 0.65 -0.75 4.63 4.65 3ddjA1 ASP 222 HB2 0.00 0.09 0.13 -0.04 2.71 2.90 3ddjA1 ASP 222 HB3 0.01 -0.07 0.13 -0.04 2.70 2.72 3ddjA1 GLU 223 H 0.01 0.20 0.15 -0.55 8.60 8.41 3ddjA1 GLU 223 HA 0.02 0.14 0.33 -0.75 4.29 4.01 3ddjA1 GLU 223 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 3ddjA1 GLU 223 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 3ddjA1 GLU 223 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 3ddjA1 GLU 223 HG3 0.01 0.02 -0.29 -0.04 2.34 2.04 3ddjA1 LEU 224 H 0.01 -0.00 -0.38 -0.55 8.37 7.45 3ddjA1 LEU 224 HA 0.03 0.17 0.76 -0.75 4.35 4.55 3ddjA1 LEU 224 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.58 3ddjA1 LEU 224 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 3ddjA1 LEU 224 HG 0.01 -0.09 -0.06 -0.04 1.64 1.46 3ddjA1 LEU 224 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 3ddjA1 LEU 224 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 3ddjA1 ALA 225 H 0.02 0.27 -0.25 -0.55 8.40 7.89 3ddjA1 ALA 225 HA 0.02 0.06 0.49 -0.75 4.34 4.16 3ddjA1 ALA 225 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3ddjA1 SER 226 H 0.02 0.09 0.15 -0.55 8.46 8.17 3ddjA1 SER 226 HA 0.07 0.27 0.40 -0.75 4.49 4.48 3ddjA1 SER 226 HB2 0.06 -0.01 0.12 -0.04 3.95 4.08 3ddjA1 SER 226 HB3 0.04 0.13 0.10 -0.04 3.93 4.15 3ddjA1 VAL 227 H 0.11 0.74 0.28 -0.55 8.24 8.81 3ddjA1 VAL 227 HA -0.06 0.06 0.46 -0.75 4.13 3.84 3ddjA1 VAL 227 HB -0.19 0.03 0.02 -0.04 2.12 1.93 3ddjA1 VAL 227 HG13 0.13 0.03 -0.22 -0.04 0.97 0.87 3ddjA1 VAL 227 HG23 0.23 0.05 0.03 -0.04 0.95 1.22 3ddjA1 ASN 228 H -0.00 0.04 -0.25 -0.55 8.53 7.77 3ddjA1 ASN 228 HA -0.28 0.14 0.37 -0.75 4.76 4.24 3ddjA1 ASN 228 HB2 0.05 -0.10 -0.03 -0.04 2.88 2.75 3ddjA1 ASN 228 HB3 0.11 0.19 -0.05 -0.04 2.79 2.99 3ddjA1 ASN 228 HD21 0.20 0.25 -0.38 -0.04 7.03 7.06 3ddjA1 ASN 228 HD22 0.21 0.32 -0.04 -0.04 7.74 8.19 3ddjA1 ARG 229 H -0.02 0.03 -0.20 -0.55 8.46 7.72 3ddjA1 ARG 229 HA -0.02 0.09 0.49 -0.75 4.34 4.15 3ddjA1 ARG 229 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 3ddjA1 ARG 229 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 3ddjA1 ARG 229 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 3ddjA1 ARG 229 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 3ddjA1 ARG 229 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 3ddjA1 ARG 229 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 3ddjA1 ALA 230 H -0.07 0.37 -0.30 -0.55 8.40 7.85 3ddjA1 ALA 230 HA -0.05 0.00 0.32 -0.75 4.34 3.86 3ddjA1 ALA 230 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.29 3ddjA1 ALA 231 H -0.26 0.53 -0.18 -0.55 8.40 7.95 3ddjA1 ALA 231 HA -0.10 0.00 0.36 -0.75 4.34 3.84 3ddjA1 ALA 231 HB3 -0.28 0.03 0.12 -0.04 1.41 1.25 3ddjA1 ALA 232 H -0.06 0.42 -0.22 -0.55 8.40 7.99 3ddjA1 ALA 232 HA -0.02 0.02 0.31 -0.75 4.34 3.89 3ddjA1 ALA 232 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 3ddjA1 GLU 233 H -0.03 0.47 -0.32 -0.55 8.60 8.17 3ddjA1 GLU 233 HA -0.01 -0.06 0.22 -0.75 4.29 3.68 3ddjA1 GLU 233 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.05 3ddjA1 GLU 233 HB3 -0.03 0.20 0.10 -0.04 1.99 2.23 3ddjA1 GLU 233 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 3ddjA1 GLU 233 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.27 3ddjA1 ILE 235 HA -0.02 -0.06 0.35 -0.75 4.18 3.70 3ddjA1 ILE 235 HB -0.02 0.12 0.13 -0.04 1.89 2.08 3ddjA1 ILE 235 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.44 3ddjA1 ILE 235 HG13 -0.02 0.17 0.09 -0.04 1.21 1.41 3ddjA1 ILE 235 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3ddjA1 ILE 235 HD13 -0.05 -0.06 -0.21 -0.04 0.88 0.52 3ddjA1 VAL 236 H -0.01 0.62 -0.44 -0.55 8.24 7.86 3ddjA1 VAL 236 HA -0.01 0.00 0.26 -0.75 4.13 3.63 3ddjA1 VAL 236 HB -0.01 0.00 0.12 -0.04 2.12 2.19 3ddjA1 VAL 236 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 3ddjA1 VAL 236 HG23 -0.00 0.07 0.02 -0.04 0.95 0.99 3ddjA1 LYS 237 H -0.01 0.78 0.23 -0.55 8.42 8.87 3ddjA1 LYS 237 HA -0.00 0.06 0.53 -0.75 4.32 4.15 3ddjA1 LYS 237 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 3ddjA1 LYS 237 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.76 3ddjA1 LYS 237 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 3ddjA1 LYS 237 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3ddjA1 LYS 237 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 3ddjA1 LYS 237 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3ddjA1 LYS 237 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3ddjA1 LYS 237 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3ddjA1 ARG 238 H -0.01 0.30 -0.44 -0.55 8.46 7.76 3ddjA1 ARG 238 HA -0.01 0.08 0.29 -0.75 4.34 3.96 3ddjA1 ARG 238 HB2 -0.00 0.08 -0.17 -0.04 1.90 1.77 3ddjA1 ARG 238 HB3 -0.00 -0.08 0.19 -0.04 1.80 1.87 3ddjA1 ARG 238 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.65 3ddjA1 ARG 238 HG3 -0.01 0.18 -0.06 -0.04 1.67 1.74 3ddjA1 ARG 238 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 3ddjA1 ARG 238 HD3 -0.00 -0.07 -0.00 -0.04 3.22 3.11 3ddjA1 ILE 239 H -0.01 0.24 -0.14 -0.55 8.25 7.79 3ddjA1 ILE 239 HA 0.00 0.14 0.77 -0.75 4.18 4.34 3ddjA1 ILE 239 HB -0.00 -0.14 0.09 -0.04 1.89 1.80 3ddjA1 ILE 239 HG12 -0.01 -0.07 -0.33 -0.04 1.49 1.05 3ddjA1 ILE 239 HG13 -0.01 -0.01 -0.26 -0.04 1.21 0.90 3ddjA1 ILE 239 HG23 -0.00 0.08 -0.14 -0.04 0.93 0.82 3ddjA1 ILE 239 HD13 -0.01 0.05 -0.01 -0.04 0.88 0.87 3ddjA1 GLY 240 H 0.00 0.13 0.11 -0.55 8.43 8.12 3ddjA1 GLY 240 HA2 0.00 0.25 0.82 -0.51 4.01 4.57 3ddjA1 GLY 240 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 3ddjA1 SER 241 H -0.01 0.28 0.00 -0.55 8.46 8.19 3ddjA1 SER 241 HA -0.01 0.22 0.74 -0.75 4.49 4.69 3ddjA1 SER 241 HB2 -0.02 0.09 0.02 -0.04 3.95 3.99 3ddjA1 SER 241 HB3 -0.01 -0.04 -0.12 -0.04 3.93 3.72 3ddjA1 LEU 242 H -0.01 0.67 0.31 -0.55 8.37 8.80 3ddjA1 LEU 242 HA -0.01 0.25 0.73 -0.75 4.35 4.56 3ddjA1 LEU 242 HB2 -0.01 -0.07 -0.04 -0.04 1.64 1.47 3ddjA1 LEU 242 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.47 3ddjA1 LEU 242 HG -0.02 -0.05 -0.55 -0.04 1.64 0.98 3ddjA1 LEU 242 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 3ddjA1 LEU 242 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 3ddjA1 LEU 243 H -0.01 0.59 0.29 -0.55 8.37 8.69 3ddjA1 LEU 243 HA -0.02 0.21 1.03 -0.75 4.35 4.81 3ddjA1 LEU 243 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.54 3ddjA1 LEU 243 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.54 3ddjA1 LEU 243 HG -0.02 -0.00 -0.09 -0.04 1.64 1.49 3ddjA1 LEU 243 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 3ddjA1 LEU 243 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 3ddjA1 ILE 244 H -0.01 0.84 0.30 -0.55 8.25 8.83 3ddjA1 ILE 244 HA -0.00 0.20 0.92 -0.75 4.18 4.54 3ddjA1 ILE 244 HB -0.01 -0.08 0.09 -0.04 1.89 1.86 3ddjA1 ILE 244 HG12 0.00 -0.06 -0.22 -0.04 1.49 1.17 3ddjA1 ILE 244 HG13 -0.00 0.15 -0.24 -0.04 1.21 1.07 3ddjA1 ILE 244 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 3ddjA1 ILE 244 HD13 -0.00 0.00 -0.43 -0.04 0.88 0.41 3ddjA1 LEU 245 H -0.00 0.20 0.11 -0.55 8.37 8.13 3ddjA1 LEU 245 HA -0.01 0.12 0.97 -0.75 4.35 4.68 3ddjA1 LEU 245 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 3ddjA1 LEU 245 HB3 -0.00 0.08 0.02 -0.04 1.64 1.69 3ddjA1 LEU 245 HG -0.01 -0.05 -0.24 -0.04 1.64 1.30 3ddjA1 LEU 245 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 3ddjA1 LEU 245 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.59 3ddjA1 ASN 246 H -0.00 0.79 0.21 -0.55 8.53 8.98 3ddjA1 ASN 246 HA -0.00 0.12 0.65 -0.75 4.76 4.78 3ddjA1 ASN 246 HB2 -0.00 -0.05 0.02 -0.04 2.88 2.81 3ddjA1 ASN 246 HB3 -0.00 -0.12 0.11 -0.04 2.79 2.74 3ddjA1 ASN 246 HD21 -0.00 0.14 -0.14 -0.04 7.03 6.99 3ddjA1 ASN 246 HD22 -0.00 -0.09 -0.28 -0.04 7.74 7.33 3ddjA1 LYS 247 H -0.00 0.17 0.15 -0.55 8.42 8.18 3ddjA1 LYS 247 HA 0.00 0.13 0.38 -0.75 4.32 4.08 3ddjA1 ASP 248 H 0.00 0.02 -0.27 -0.55 8.40 7.61 3ddjA1 ASP 248 HA 0.00 0.20 0.60 -0.75 4.63 4.68 3ddjA1 ASP 248 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 3ddjA1 ASP 248 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 3ddjA1 ASN 249 H 0.00 0.54 -0.56 -0.55 8.53 7.96 3ddjA1 ASN 249 HA -0.00 0.11 0.25 -0.75 4.76 4.37 3ddjA1 ASN 249 HB2 0.00 0.13 0.00 -0.04 2.88 2.98 3ddjA1 ASN 249 HB3 -0.00 -0.04 0.18 -0.04 2.79 2.89 3ddjA1 ASN 249 HD21 0.00 0.02 -0.07 -0.04 7.03 6.95 3ddjA1 ASN 249 HD22 0.00 0.00 -0.19 -0.04 7.74 7.51 3ddjA1 THR 250 H 0.00 -0.05 -0.44 -0.55 8.28 7.24 3ddjA1 THR 250 HA 0.00 0.24 0.85 -0.75 4.39 4.73 3ddjA1 THR 250 HB 0.00 0.09 0.11 -0.04 4.32 4.48 3ddjA1 THR 250 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 3ddjA1 ILE 251 H -0.00 0.19 0.15 -0.55 8.25 8.04 3ddjA1 ILE 251 HA -0.01 0.09 0.60 -0.75 4.18 4.10 3ddjA1 ILE 251 HB -0.01 -0.04 0.04 -0.04 1.89 1.85 3ddjA1 ILE 251 HG12 -0.03 0.01 -0.15 -0.04 1.49 1.28 3ddjA1 ILE 251 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.02 3ddjA1 ILE 251 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 3ddjA1 ILE 251 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 3ddjA1 ARG 252 H -0.01 0.60 0.46 -0.55 8.46 8.96 3ddjA1 ARG 252 HA -0.01 0.14 0.87 -0.75 4.34 4.58 3ddjA1 ARG 252 HB2 -0.00 -0.13 -0.21 -0.04 1.90 1.52 3ddjA1 ARG 252 HB3 -0.01 0.04 -0.18 -0.04 1.80 1.62 3ddjA1 ARG 252 HG2 -0.01 0.06 -0.20 -0.04 1.67 1.48 3ddjA1 ARG 252 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 3ddjA1 ARG 252 HD2 -0.00 -0.06 -0.13 -0.04 3.22 2.99 3ddjA1 ARG 252 HD3 -0.00 -0.03 -0.14 -0.04 3.22 3.01 3ddjA1 GLY 253 H -0.01 0.43 0.40 -0.55 8.43 8.70 3ddjA1 GLY 253 HA2 -0.03 0.25 0.61 -0.51 4.01 4.33 3ddjA1 GLY 253 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 3ddjA1 ILE 254 H -0.04 0.79 0.32 -0.55 8.25 8.78 3ddjA1 ILE 254 HA -0.03 0.12 0.88 -0.75 4.18 4.40 3ddjA1 ILE 254 HB -0.07 -0.05 -0.12 -0.04 1.89 1.61 3ddjA1 ILE 254 HG12 -0.05 -0.02 -0.20 -0.04 1.49 1.18 3ddjA1 ILE 254 HG13 -0.04 0.06 0.01 -0.04 1.21 1.20 3ddjA1 ILE 254 HG23 -0.12 0.02 -0.02 -0.04 0.93 0.77 3ddjA1 ILE 254 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 3ddjA1 ILE 255 H -0.01 0.56 0.25 -0.55 8.25 8.50 3ddjA1 ILE 255 HA 0.01 0.25 0.74 -0.75 4.18 4.43 3ddjA1 ILE 255 HB 0.02 0.06 -0.16 -0.04 1.89 1.77 3ddjA1 ILE 255 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 3ddjA1 ILE 255 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 3ddjA1 ILE 255 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3ddjA1 ILE 255 HD13 0.07 0.01 -0.05 -0.04 0.88 0.86 3ddjA1 THR 256 H 0.01 0.18 0.18 -0.55 8.28 8.10 3ddjA1 THR 256 HA -0.00 0.32 1.15 -0.75 4.39 5.11 3ddjA1 THR 256 HB 0.01 0.11 0.28 -0.04 4.32 4.67 3ddjA1 THR 256 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 3ddjA1 GLU 257 H 0.01 0.61 0.28 -0.55 8.60 8.95 3ddjA1 GLU 257 HA 0.02 0.09 0.46 -0.75 4.29 4.10 3ddjA1 GLU 257 HB2 0.05 0.04 -0.03 -0.04 2.09 2.10 3ddjA1 GLU 257 HB3 0.02 0.11 0.09 -0.04 1.99 2.17 3ddjA1 GLU 257 HG2 0.02 0.05 0.22 -0.04 2.34 2.59 3ddjA1 GLU 257 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 3ddjA1 ARG 258 H 0.02 0.08 -0.18 -0.55 8.46 7.82 3ddjA1 ARG 258 HA 0.01 0.15 0.58 -0.75 4.34 4.32 3ddjA1 ARG 258 HB2 0.03 0.02 0.12 -0.04 1.90 2.02 3ddjA1 ARG 258 HB3 0.03 -0.09 0.13 -0.04 1.80 1.83 3ddjA1 ARG 258 HG2 0.03 0.05 0.00 -0.04 1.67 1.72 3ddjA1 ARG 258 HG3 0.02 0.02 -0.21 -0.04 1.67 1.46 3ddjA1 ARG 258 HD2 -0.02 -0.04 0.09 -0.04 3.22 3.20 3ddjA1 ARG 258 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 3ddjA1 ASP 259 H 0.02 0.02 -0.09 -0.55 8.40 7.81 3ddjA1 ASP 259 HA 0.05 0.10 0.51 -0.75 4.63 4.53 3ddjA1 ASP 259 HB2 0.03 0.01 0.21 -0.04 2.71 2.92 3ddjA1 ASP 259 HB3 0.11 0.09 0.11 -0.04 2.70 2.96 3ddjA1 LEU 260 H 0.00 0.44 -0.17 -0.55 8.37 8.10 3ddjA1 LEU 260 HA -0.06 -0.00 0.51 -0.75 4.35 4.05 3ddjA1 LEU 260 HB2 0.03 0.09 0.07 -0.04 1.64 1.78 3ddjA1 LEU 260 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.62 3ddjA1 LEU 260 HG -0.04 0.11 -0.14 -0.04 1.64 1.52 3ddjA1 LEU 260 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 3ddjA1 LEU 260 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.60 3ddjA1 LEU 261 H 0.01 0.41 -0.26 -0.55 8.37 7.99 3ddjA1 LEU 261 HA -0.00 0.02 0.57 -0.75 4.35 4.18 3ddjA1 LEU 261 HB2 -0.02 0.06 0.20 -0.04 1.64 1.84 3ddjA1 LEU 261 HB3 -0.07 0.11 0.17 -0.04 1.64 1.81 3ddjA1 LEU 261 HG -0.22 0.02 0.01 -0.04 1.64 1.40 3ddjA1 LEU 261 HD13 -0.39 -0.02 0.03 -0.04 0.93 0.51 3ddjA1 LEU 261 HD23 -0.19 0.01 0.00 -0.04 0.89 0.67 3ddjA1 ILE 262 H -0.04 0.51 -0.06 -0.55 8.25 8.11 3ddjA1 ILE 262 HA -0.08 0.06 0.45 -0.75 4.18 3.85 3ddjA1 ILE 262 HB 0.03 0.10 0.25 -0.04 1.89 2.22 3ddjA1 ILE 262 HG12 -0.04 0.01 0.07 -0.04 1.49 1.48 3ddjA1 ILE 262 HG13 -0.04 0.08 0.10 -0.04 1.21 1.31 3ddjA1 ILE 262 HG23 0.22 -0.01 -0.09 -0.04 0.93 1.00 3ddjA1 ILE 262 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.84 3ddjA1 ALA 263 H -0.29 0.60 -0.10 -0.55 8.40 8.07 3ddjA1 ALA 263 HA -0.61 0.02 0.40 -0.75 4.34 3.39 3ddjA1 ALA 263 HB3 -0.98 0.00 0.06 -0.04 1.41 0.45 3ddjA1 LEU 264 H -0.00 0.57 -0.27 -0.55 8.37 8.13 3ddjA1 LEU 264 HA -0.05 -0.04 0.40 -0.75 4.35 3.90 3ddjA1 LEU 264 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 3ddjA1 LEU 264 HB3 -0.03 0.14 0.16 -0.04 1.64 1.87 3ddjA1 LEU 264 HG 0.02 -0.03 -0.16 -0.04 1.64 1.43 3ddjA1 LEU 264 HD13 -0.31 -0.03 -0.05 -0.04 0.93 0.50 3ddjA1 LEU 264 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3ddjA1 HIS 265 H 0.02 0.60 -0.17 -0.55 8.41 8.32 3ddjA1 HIS 265 HA -0.09 -0.03 0.38 -0.75 4.63 4.14 3ddjA1 HIS 265 HB2 -0.21 0.11 0.09 -0.04 3.26 3.21 3ddjA1 HIS 265 HB3 -0.25 0.16 0.16 -0.04 3.20 3.23 3ddjA1 HIS 265 HD2 -0.50 -0.02 -0.10 -0.04 6.97 6.31 3ddjA1 HIS 265 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 3ddjA1 HIS 266 H 0.04 0.50 -0.17 -0.55 8.41 8.23 3ddjA1 HIS 266 HA 0.06 -0.02 0.43 -0.75 4.63 4.35 3ddjA1 HIS 266 HB2 0.08 0.13 0.16 -0.04 3.26 3.59 3ddjA1 HIS 266 HB3 0.16 -0.06 -0.07 -0.04 3.20 3.19 3ddjA1 HIS 266 HD2 0.27 -0.02 -0.18 -0.04 6.97 6.99 3ddjA1 HIS 266 HE1 0.10 -0.03 -0.02 -0.04 7.75 7.76 3ddjA1 ILE 267 H 0.19 0.58 -0.08 -0.55 8.25 8.40 3ddjA1 ILE 267 HA 0.24 -0.01 0.52 -0.75 4.18 4.17 3ddjA1 ILE 267 HB 0.08 0.10 0.19 -0.04 1.89 2.22 3ddjA1 ILE 267 HG12 0.28 -0.09 0.04 -0.04 1.49 1.67 3ddjA1 ILE 267 HG13 0.48 0.08 0.05 -0.04 1.21 1.78 3ddjA1 ILE 267 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 3ddjA1 ILE 267 HD13 0.28 -0.04 -0.08 -0.04 0.88 1.00 3ddjA1 LEU 268 H 0.04 0.58 -0.14 -0.55 8.37 8.30 3ddjA1 LEU 268 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 3ddjA1 LEU 268 HB2 0.13 0.09 0.16 -0.04 1.64 1.97 3ddjA1 LEU 268 HB3 0.14 -0.10 -0.01 -0.04 1.64 1.63 3ddjA1 LEU 268 HG 0.03 0.23 0.06 -0.04 1.64 1.92 3ddjA1 LEU 268 HD13 0.24 -0.04 -0.08 -0.04 0.93 1.01 3ddjA1 LEU 268 HD23 -0.31 -0.02 -0.05 -0.04 0.89 0.47 3ddjA1 VAL 269 H -0.01 0.63 -0.04 -0.55 8.24 8.27 3ddjA1 VAL 269 HA -0.05 -0.04 0.33 -0.75 4.13 3.62 3ddjA1 VAL 269 HB 0.05 0.14 0.16 -0.04 2.12 2.43 3ddjA1 VAL 269 HG13 0.21 -0.03 0.08 -0.04 0.97 1.18 3ddjA1 VAL 269 HG23 -0.20 0.03 0.04 -0.04 0.95 0.78 3ddjA1 GLU 271 HA 0.00 -0.17 0.32 -0.75 4.29 3.69 3ddjA1 GLU 271 HB2 -0.07 0.17 0.14 -0.04 2.09 2.29 3ddjA1 GLU 271 HB3 -0.08 -0.06 0.01 -0.04 1.99 1.82 3ddjA1 GLU 271 HG2 -0.04 -0.07 0.08 -0.04 2.34 2.27 3ddjA1 GLU 271 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 3ddjA1 LYS 272 H -0.07 0.53 -1.35 -0.55 8.42 6.98 3ddjA1 LYS 272 HA -0.15 -0.00 0.60 -0.75 4.32 4.01 3ddjA1 PHE 273 H 0.07 0.38 0.25 -0.55 8.34 8.49 3ddjA1 PHE 273 HA -0.02 0.06 0.51 -0.75 4.62 4.41 3ddjA1 PHE 273 HB2 0.01 0.06 0.04 -0.04 3.15 3.22 3ddjA1 PHE 273 HB3 0.00 -0.03 -0.03 -0.04 3.06 2.96 3ddjA1 PHE 273 HD2 0.01 0.06 0.04 -0.04 7.28 7.34 3ddjA1 PHE 273 HE2 0.01 -0.03 0.01 -0.04 7.38 7.34 3ddjA1 PHE 273 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 3ddjA1 LYS 274 H 0.10 0.17 -0.18 -0.55 8.42 7.95 3ddjA1 LYS 274 HA 0.06 0.04 0.30 -0.75 4.32 3.97 3ddjA1 LYS 274 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 3ddjA1 LYS 274 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 3ddjA1 LYS 274 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 3ddjA1 LYS 274 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 3ddjA1 LYS 274 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 3ddjA1 LYS 274 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3ddjA1 LYS 274 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 3ddjA1 LYS 274 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3ddjA1 GLU 275 H -0.00 0.31 -0.43 -0.55 8.60 7.93 3ddjA1 GLU 275 HA -0.01 0.05 0.58 -0.75 4.29 4.16 3ddjA1 GLU 275 HB2 -0.03 -0.10 0.11 -0.04 2.09 2.03 3ddjA1 GLU 275 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 3ddjA1 GLU 275 HG2 -0.06 0.22 0.09 -0.04 2.34 2.55 3ddjA1 GLU 275 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.13 3ddjA1 LYS 276 H 0.03 0.42 -0.45 -0.55 8.42 7.86 3ddjA1 LYS 276 HA 0.00 0.04 0.31 -0.75 4.32 3.92