============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 1 0.840 -5.693 -20.177 -29.034 -99.200 -91.000 PHE 2 1.000 -12.071 -13.770 -26.642 -99.200 -91.000 PHE 6 1.000 3.718 -12.903 -20.648 -99.200 -91.000 TYR 10 0.840 7.610 -9.000 -22.375 -99.200 -91.000 PHE 21 1.000 6.218 -12.814 -4.222 -99.200 -91.000 TYR 36 0.840 13.259 -7.389 -20.428 -99.200 -91.000 HIS 66 0.900 21.439 0.595 -4.299 -99.200 -91.000 PHE 73 1.000 14.086 -4.045 -16.835 -99.200 -91.000 PHE 82 1.000 -2.165 -8.583 -10.985 -99.200 -91.000 TYR 83 0.840 1.556 -13.236 -17.317 -99.200 -91.000 TYR 89 0.840 22.849 -11.161 -11.423 -99.200 -91.000 PHE 94 1.000 19.622 -22.570 0.818 -99.200 -91.000 PHE 103 1.000 29.772 -16.732 2.611 -99.200 -91.000 HIS 106 0.900 38.215 -9.120 2.150 -99.200 -91.000 PHE 116 1.000 24.465 -4.118 6.421 -99.200 -91.000 TYR 121 0.840 17.384 3.703 -4.412 -99.200 -91.000 HIS 123 0.900 14.712 -0.252 5.116 -99.200 -91.000 HIS 125 0.900 13.453 6.394 -3.055 -99.200 -91.000 HIS 129 0.900 12.579 -8.602 0.344 -99.200 -91.000 PHE 149 1.000 13.948 -3.984 -0.591 -99.200 -91.000 PHE 155 1.000 1.288 -9.057 -6.947 -99.200 -91.000 TYR 169 0.840 16.083 -21.700 9.986 -99.200 -91.000 TYR 170 0.840 16.875 -16.369 6.909 -99.200 -91.000 TYR 180 0.840 5.116 -4.219 7.188 -99.200 -91.000 TRP 187 1.040 15.224 -10.321 13.581 -99.200 -91.000 TRP6 187 1.020 15.529 -10.124 15.915 -99.200 -91.000 TYR 194 0.840 24.412 -16.041 15.058 -99.200 -91.000 PHE 203 1.000 16.853 -15.291 17.142 -99.200 -91.000 TYR 204 0.840 19.447 -23.193 18.731 -99.200 -91.000 TYR 209 0.840 5.569 -24.529 19.137 -99.200 -91.000 TYR 220 0.840 21.557 -12.534 19.444 -99.200 -91.000 PHE 222 1.000 27.316 -12.578 18.989 -99.200 -91.000 TRP 227 1.040 29.271 -17.062 16.809 -99.200 -91.000 TRP6 227 1.020 28.981 -15.168 15.422 -99.200 -91.000 PHE 244 1.000 11.975 -8.774 22.049 -99.200 -91.000 HIS 245 0.900 11.492 -3.632 23.297 -99.200 -91.000 HIS 258 0.900 29.396 -1.766 13.625 -99.200 -91.000 TRP 260 1.040 32.945 -6.587 10.892 -99.200 -91.000 TRP6 260 1.020 31.538 -7.591 9.278 -99.200 -91.000 TYR 264 0.840 37.117 -6.729 7.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfaA1 TYR -2 HA 0.04 -0.00 0.14 -0.75 4.56 3.98 3dfaA1 TYR -2 HB2 -0.06 -0.01 0.01 -0.04 3.06 2.97 3dfaA1 TYR -2 HB3 0.00 -0.05 -0.00 -0.04 2.98 2.89 3dfaA1 TYR -2 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.11 3dfaA1 TYR -2 HE2 0.00 0.01 0.01 -0.04 6.85 6.82 3dfaA1 PHE -1 H -0.36 0.23 0.08 -0.55 8.34 7.74 3dfaA1 PHE -1 HA 0.05 0.02 0.35 -0.75 4.62 4.29 3dfaA1 PHE -1 HB2 0.02 0.01 -0.10 -0.04 3.15 3.04 3dfaA1 PHE -1 HB3 0.03 -0.03 0.17 -0.04 3.06 3.19 3dfaA1 PHE -1 HD2 0.01 0.01 -0.02 -0.04 7.28 7.23 3dfaA1 PHE -1 HE2 0.00 -0.00 0.01 -0.04 7.38 7.34 3dfaA1 PHE -1 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 3dfaA1 GLN 0 H 0.09 0.02 -0.24 -0.55 8.47 7.80 3dfaA1 GLN 0 HA 0.13 0.04 0.51 -0.75 4.36 4.29 3dfaA1 GLY 1 H 0.11 -0.03 0.20 -0.55 8.43 8.17 3dfaA1 GLY 1 HA2 0.09 0.24 0.56 -0.51 4.01 4.39 3dfaA1 GLY 1 HA3 0.11 0.08 0.55 -0.51 4.01 4.24 3dfaA1 THR 2 H 0.10 0.31 0.26 -0.55 8.28 8.40 3dfaA1 THR 2 HA 0.04 0.17 0.52 -0.75 4.39 4.37 3dfaA1 PHE 3 H 0.17 0.07 -0.20 -0.55 8.34 7.83 3dfaA1 PHE 3 HA 0.04 0.15 0.45 -0.75 4.62 4.51 3dfaA1 PHE 3 HB2 -0.29 -0.01 -0.09 -0.04 3.15 2.72 3dfaA1 PHE 3 HB3 -0.40 -0.06 -0.03 -0.04 3.06 2.53 3dfaA1 PHE 3 HD2 -0.43 -0.02 -0.15 -0.04 7.28 6.63 3dfaA1 PHE 3 HE2 -0.29 0.01 -0.20 -0.04 7.38 6.86 3dfaA1 PHE 3 HZ -0.10 -0.02 -0.23 -0.04 7.32 6.93 3dfaA1 ALA 4 H 0.00 0.01 -0.13 -0.55 8.40 7.74 3dfaA1 ALA 4 HA -0.48 0.27 0.38 -0.75 4.34 3.76 3dfaA1 ALA 4 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 3dfaA1 GLU 5 H -0.07 0.14 -0.45 -0.55 8.60 7.67 3dfaA1 GLU 5 HA -0.09 0.11 0.51 -0.75 4.29 4.06 3dfaA1 GLU 5 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 3dfaA1 GLU 5 HB3 -0.06 -0.00 -0.03 -0.04 1.99 1.86 3dfaA1 GLU 5 HG2 -0.04 -0.00 -0.03 -0.04 2.34 2.22 3dfaA1 GLU 5 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 3dfaA1 ARG 6 H -0.14 0.18 -0.34 -0.55 8.46 7.60 3dfaA1 ARG 6 HA -0.23 0.08 0.69 -0.75 4.34 4.13 3dfaA1 ARG 6 HB2 -0.08 0.09 0.10 -0.04 1.90 1.96 3dfaA1 ARG 6 HB3 -0.04 0.02 0.12 -0.04 1.80 1.85 3dfaA1 ARG 6 HG2 -0.78 -0.08 -0.02 -0.04 1.67 0.74 3dfaA1 ARG 6 HG3 -0.26 -0.03 0.08 -0.04 1.67 1.41 3dfaA1 ARG 6 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 3dfaA1 ARG 6 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.24 3dfaA1 TYR 7 H -0.30 0.69 0.14 -0.55 8.29 8.27 3dfaA1 TYR 7 HA -0.19 0.25 0.94 -0.75 4.56 4.81 3dfaA1 TYR 7 HB2 -1.01 -0.06 -0.13 -0.04 3.06 1.82 3dfaA1 TYR 7 HB3 -0.22 -0.05 -0.13 -0.04 2.98 2.54 3dfaA1 TYR 7 HD2 -0.08 0.04 -0.36 -0.04 7.15 6.71 3dfaA1 TYR 7 HE2 -0.11 0.01 -0.18 -0.04 6.85 6.53 3dfaA1 ASN 8 H -0.03 0.42 0.13 -0.55 8.53 8.51 3dfaA1 ASN 8 HA -0.14 0.01 0.40 -0.75 4.76 4.27 3dfaA1 ASN 8 HB2 -0.05 -0.00 0.05 -0.04 2.88 2.84 3dfaA1 ASN 8 HB3 -0.10 0.14 0.03 -0.04 2.79 2.81 3dfaA1 ASN 8 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 3dfaA1 ASN 8 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 3dfaA1 ILE 9 H 0.04 0.08 0.03 -0.55 8.25 7.85 3dfaA1 ILE 9 HA 0.11 -0.01 0.29 -0.75 4.18 3.81 3dfaA1 VAL 10 H 0.07 0.69 0.48 -0.55 8.24 8.93 3dfaA1 VAL 10 HA 0.03 0.15 0.80 -0.75 4.13 4.35 3dfaA1 VAL 10 HB 0.05 0.00 0.07 -0.04 2.12 2.20 3dfaA1 VAL 10 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.83 3dfaA1 VAL 10 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 3dfaA1 CYS 11 H 0.06 0.33 0.31 -0.55 8.50 8.64 3dfaA1 CYS 11 HA 0.04 0.11 0.48 -0.75 4.58 4.46 3dfaA1 CYS 11 HB2 0.03 0.01 0.13 -0.04 2.97 3.09 3dfaA1 CYS 11 HB3 0.03 0.16 -0.09 -0.04 2.97 3.03 3dfaA1 MET 12 H 0.04 0.19 0.15 -0.55 8.47 8.30 3dfaA1 MET 12 HA 0.05 0.06 0.87 -0.75 4.52 4.75 3dfaA1 MET 12 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 3dfaA1 MET 12 HB3 0.04 0.04 0.13 -0.04 2.03 2.20 3dfaA1 LEU 13 H 0.05 0.61 0.45 -0.55 8.37 8.93 3dfaA1 LEU 13 HA 0.04 0.15 0.70 -0.75 4.35 4.49 3dfaA1 LEU 13 HB2 0.06 0.06 -0.22 -0.04 1.64 1.50 3dfaA1 LEU 13 HB3 0.06 0.03 -0.05 -0.04 1.64 1.63 3dfaA1 GLY 14 H 0.04 0.08 0.11 -0.55 8.43 8.12 3dfaA1 GLY 14 HA2 0.03 -0.04 0.31 -0.51 4.01 3.81 3dfaA1 GLY 14 HA3 0.04 0.28 0.81 -0.51 4.01 4.62 3dfaA1 LYS 15 H 0.03 0.12 0.16 -0.55 8.42 8.17 3dfaA1 LYS 15 HA 0.02 -0.03 0.57 -0.75 4.32 4.13 3dfaA1 LYS 15 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 3dfaA1 LYS 15 HB3 0.01 0.08 0.05 -0.04 1.79 1.88 3dfaA1 LYS 15 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3dfaA1 LYS 15 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 3dfaA1 GLY 16 H 0.02 0.76 0.40 -0.55 8.43 9.06 3dfaA1 GLY 16 HA2 0.03 0.23 0.82 -0.51 4.01 4.58 3dfaA1 GLY 16 HA3 0.06 -0.03 0.35 -0.51 4.01 3.87 3dfaA1 SER 17 H 0.02 0.19 0.12 -0.55 8.46 8.24 3dfaA1 SER 17 HA -0.14 0.11 0.53 -0.75 4.49 4.24 3dfaA1 PHE 18 H 0.13 -0.01 -0.21 -0.55 8.34 7.69 3dfaA1 PHE 18 HA -0.03 0.26 0.82 -0.75 4.62 4.92 3dfaA1 PHE 18 HB2 -0.08 -0.04 -0.12 -0.04 3.15 2.86 3dfaA1 PHE 18 HB3 -0.12 0.04 -0.04 -0.04 3.06 2.89 3dfaA1 PHE 18 HD2 0.00 0.02 -0.21 -0.04 7.28 7.05 3dfaA1 PHE 18 HE2 0.02 0.17 -0.19 -0.04 7.38 7.35 3dfaA1 PHE 18 HZ -0.04 -0.03 -0.15 -0.04 7.32 7.05 3dfaA1 GLY 19 H 0.05 0.11 -0.13 -0.55 8.43 7.91 3dfaA1 GLY 19 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 3dfaA1 GLY 19 HA3 -0.00 0.32 0.67 -0.51 4.01 4.49 3dfaA1 GLU 20 H -0.01 0.17 0.20 -0.55 8.60 8.41 3dfaA1 GLU 20 HA 0.02 0.04 0.67 -0.75 4.29 4.26 3dfaA1 VAL 21 H 0.03 0.39 0.22 -0.55 8.24 8.34 3dfaA1 VAL 21 HA 0.03 0.21 0.98 -0.75 4.13 4.59 3dfaA1 VAL 21 HB 0.05 0.13 0.08 -0.04 2.12 2.34 3dfaA1 VAL 21 HG13 0.06 0.00 -0.21 -0.04 0.97 0.77 3dfaA1 VAL 21 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 3dfaA1 LEU 22 H 0.05 0.81 0.31 -0.55 8.37 9.00 3dfaA1 LEU 22 HA 0.06 0.05 1.10 -0.75 4.35 4.81 3dfaA1 LEU 22 HB2 0.08 0.07 0.05 -0.04 1.64 1.80 3dfaA1 LEU 22 HB3 0.11 0.02 -0.12 -0.04 1.64 1.61 3dfaA1 LEU 22 HG 0.09 0.08 -0.07 -0.04 1.64 1.70 3dfaA1 LEU 22 HD13 0.06 0.01 -0.26 -0.04 0.93 0.69 3dfaA1 LEU 22 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 3dfaA1 LYS 23 H 0.07 0.63 0.33 -0.55 8.42 8.90 3dfaA1 LYS 23 HA 0.09 0.28 1.00 -0.75 4.32 4.93 3dfaA1 LYS 23 HB2 0.06 0.02 0.02 -0.04 1.87 1.93 3dfaA1 LYS 23 HB3 0.06 -0.10 0.18 -0.04 1.79 1.88 3dfaA1 LYS 23 HG2 0.05 -0.01 -0.20 -0.04 1.46 1.27 3dfaA1 LYS 23 HG3 0.05 0.04 -0.04 -0.04 1.46 1.47 3dfaA1 LYS 23 HD2 0.03 0.03 -0.07 -0.04 1.69 1.63 3dfaA1 LYS 23 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 3dfaA1 LYS 23 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 3dfaA1 LYS 23 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 3dfaA1 CYS 24 H 0.13 0.80 0.34 -0.55 8.50 9.22 3dfaA1 CYS 24 HA 0.12 0.07 0.93 -0.75 4.58 4.95 3dfaA1 CYS 24 HB2 0.12 0.01 -0.11 -0.04 2.97 2.95 3dfaA1 CYS 24 HB3 0.20 0.06 -0.19 -0.04 2.97 3.00 3dfaA1 LYS 25 H 0.12 0.36 0.12 -0.55 8.42 8.46 3dfaA1 LYS 25 HA 0.16 0.28 0.88 -0.75 4.32 4.88 3dfaA1 ASP 26 H 0.16 0.59 0.12 -0.55 8.40 8.72 3dfaA1 ASP 26 HA -0.51 0.20 0.69 -0.75 4.63 4.25 3dfaA1 ASP 26 HB2 0.05 0.12 0.10 -0.04 2.71 2.94 3dfaA1 ASP 26 HB3 -0.01 -0.26 0.16 -0.04 2.70 2.54 3dfaA1 ARG 27 H -0.31 0.80 0.34 -0.55 8.46 8.74 3dfaA1 ARG 27 HA -0.09 0.10 0.36 -0.75 4.34 3.95 3dfaA1 ARG 27 HB2 -0.18 0.08 0.06 -0.04 1.90 1.82 3dfaA1 ARG 27 HB3 -0.11 -0.02 -0.00 -0.04 1.80 1.63 3dfaA1 ARG 27 HG2 -0.10 -0.04 -0.15 -0.04 1.67 1.34 3dfaA1 ARG 27 HG3 -0.17 -0.05 -0.46 -0.04 1.67 0.94 3dfaA1 ARG 27 HD2 -0.14 0.28 -0.29 -0.04 3.22 3.03 3dfaA1 ARG 27 HD3 -0.10 -0.07 -0.09 -0.04 3.22 2.92 3dfaA1 ILE 28 H -0.15 -0.06 -0.16 -0.55 8.25 7.33 3dfaA1 ILE 28 HA -0.06 0.25 0.80 -0.75 4.18 4.41 3dfaA1 ILE 28 HB -0.08 -0.10 0.12 -0.04 1.89 1.79 3dfaA1 ILE 28 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.39 3dfaA1 ILE 28 HG13 -0.12 -0.08 -0.11 -0.04 1.21 0.87 3dfaA1 ILE 28 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.80 3dfaA1 ILE 28 HD13 -0.10 0.00 0.02 -0.04 0.88 0.77 3dfaA1 THR 29 H -0.07 -0.00 0.05 -0.55 8.28 7.71 3dfaA1 THR 29 HA -0.02 0.17 0.40 -0.75 4.39 4.18 3dfaA1 THR 29 HB -0.00 0.06 0.09 -0.04 4.32 4.42 3dfaA1 THR 29 HG23 -0.02 0.01 0.03 -0.04 1.22 1.19 3dfaA1 GLN 30 H -0.03 0.06 -0.29 -0.55 8.47 7.65 3dfaA1 GLN 30 HA -0.01 0.27 0.25 -0.75 4.36 4.12 3dfaA1 GLN 30 HB2 -0.02 0.21 -0.03 -0.04 2.15 2.27 3dfaA1 GLN 30 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.03 3dfaA1 GLN 30 HG2 -0.03 0.09 -0.43 -0.04 2.40 1.99 3dfaA1 GLN 30 HG3 -0.02 -0.03 -0.13 -0.04 2.39 2.16 3dfaA1 GLN 30 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 3dfaA1 GLN 30 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 3dfaA1 GLN 31 H 0.03 -0.07 -0.38 -0.55 8.47 7.50 3dfaA1 GLN 31 HA -0.06 0.13 0.59 -0.75 4.36 4.26 3dfaA1 GLN 31 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 3dfaA1 GLN 31 HB3 0.08 -0.08 -0.03 -0.04 2.02 1.94 3dfaA1 GLN 31 HG2 -0.53 0.13 -0.02 -0.04 2.40 1.93 3dfaA1 GLN 31 HG3 -0.18 0.01 0.08 -0.04 2.39 2.26 3dfaA1 GLN 31 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 3dfaA1 GLN 31 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.61 3dfaA1 GLU 32 H -0.18 0.14 0.19 -0.55 8.60 8.21 3dfaA1 GLU 32 HA 0.07 0.30 1.03 -0.75 4.29 4.94 3dfaA1 GLU 32 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.05 3dfaA1 GLU 32 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 3dfaA1 GLU 32 HG2 0.02 0.02 -0.15 -0.04 2.34 2.20 3dfaA1 GLU 32 HG3 -0.02 0.05 -0.08 -0.04 2.34 2.25 3dfaA1 TYR 33 H 0.19 0.71 0.39 -0.55 8.29 9.02 3dfaA1 TYR 33 HA 0.04 0.14 0.93 -0.75 4.56 4.92 3dfaA1 TYR 33 HB2 0.03 -0.09 -0.11 -0.04 3.06 2.85 3dfaA1 TYR 33 HB3 0.04 0.10 -0.04 -0.04 2.98 3.04 3dfaA1 TYR 33 HD2 0.02 0.09 -0.27 -0.04 7.15 6.95 3dfaA1 TYR 33 HE2 -1.02 -0.03 -0.17 -0.04 6.85 5.58 3dfaA1 ALA 34 H 0.21 0.51 -0.03 -0.55 8.40 8.55 3dfaA1 ALA 34 HA 0.11 0.23 0.99 -0.75 4.34 4.91 3dfaA1 ALA 34 HB3 0.12 0.02 -0.02 -0.04 1.41 1.48 3dfaA1 VAL 35 H 0.08 0.76 0.29 -0.55 8.24 8.81 3dfaA1 VAL 35 HA 0.03 0.41 0.92 -0.75 4.13 4.73 3dfaA1 VAL 35 HB 0.05 -0.06 -0.04 -0.04 2.12 2.03 3dfaA1 VAL 35 HG13 -0.08 -0.02 -0.46 -0.04 0.97 0.37 3dfaA1 VAL 35 HG23 -0.06 -0.00 -0.30 -0.04 0.95 0.55 3dfaA1 LYS 36 H -0.02 0.61 0.29 -0.55 8.42 8.74 3dfaA1 LYS 36 HA -0.02 0.19 0.91 -0.75 4.32 4.65 3dfaA1 LYS 36 HB2 -0.13 -0.07 0.10 -0.04 1.87 1.73 3dfaA1 LYS 36 HB3 -0.04 0.00 -0.08 -0.04 1.79 1.63 3dfaA1 LYS 36 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 3dfaA1 LYS 36 HG3 -0.02 0.07 0.03 -0.04 1.46 1.50 3dfaA1 LYS 36 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 3dfaA1 LYS 36 HD3 0.07 -0.05 -0.09 -0.04 1.68 1.56 3dfaA1 LYS 36 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.94 3dfaA1 LYS 36 HE3 0.06 0.02 -0.12 -0.04 2.99 2.92 3dfaA1 VAL 37 H -0.07 0.55 0.23 -0.55 8.24 8.40 3dfaA1 VAL 37 HA -0.47 0.24 0.80 -0.75 4.13 3.95 3dfaA1 VAL 37 HB -0.10 -0.08 0.16 -0.04 2.12 2.06 3dfaA1 VAL 37 HG13 -0.38 -0.02 -0.15 -0.04 0.97 0.38 3dfaA1 VAL 37 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 3dfaA1 ILE 38 H -0.37 0.73 0.25 -0.55 8.25 8.32 3dfaA1 ILE 38 HA -0.13 0.26 0.98 -0.75 4.18 4.53 3dfaA1 ILE 38 HB -0.50 -0.10 0.03 -0.04 1.89 1.28 3dfaA1 ILE 38 HG12 -0.17 0.07 -0.36 -0.04 1.49 0.98 3dfaA1 ILE 38 HG13 -0.32 -0.02 -0.60 -0.04 1.21 0.23 3dfaA1 ILE 38 HG23 -0.29 0.08 -0.12 -0.04 0.93 0.56 3dfaA1 ILE 38 HD13 -0.85 -0.01 -0.16 -0.04 0.88 -0.17 3dfaA1 ASN 39 H -0.06 0.22 0.16 -0.55 8.53 8.31 3dfaA1 ASN 39 HA -0.08 0.07 0.54 -0.75 4.76 4.53 3dfaA1 ASN 39 HB2 -0.03 0.03 0.16 -0.04 2.88 3.00 3dfaA1 ASN 39 HB3 0.01 0.03 0.14 -0.04 2.79 2.92 3dfaA1 ASN 39 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 3dfaA1 ASN 39 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 3dfaA1 LYS 40 H -0.05 0.72 0.50 -0.55 8.42 9.04 3dfaA1 LYS 40 HA 0.27 0.06 0.36 -0.75 4.32 4.26 3dfaA1 LYS 40 HB2 -0.06 0.12 0.09 -0.04 1.87 1.97 3dfaA1 LYS 40 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 3dfaA1 LYS 40 HG2 -0.72 -0.02 -0.09 -0.04 1.46 0.59 3dfaA1 LYS 40 HG3 -0.36 -0.14 -0.35 -0.04 1.46 0.56 3dfaA1 LYS 40 HD2 -0.21 0.15 -0.34 -0.04 1.69 1.25 3dfaA1 LYS 40 HD3 -0.22 -0.00 -0.08 -0.04 1.68 1.34 3dfaA1 LYS 40 HE2 -1.15 -0.05 -0.11 -0.04 2.99 1.63 3dfaA1 LYS 40 HE3 -0.66 -0.04 -0.26 -0.04 2.99 1.98 3dfaA1 ALA 41 H 0.04 0.04 -0.24 -0.55 8.40 7.69 3dfaA1 ALA 41 HA 0.06 0.13 0.53 -0.75 4.34 4.31 3dfaA1 ALA 41 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 3dfaA1 SER 42 H 0.11 0.46 -0.34 -0.55 8.46 8.14 3dfaA1 SER 42 HA 0.10 0.12 0.60 -0.75 4.49 4.55 3dfaA1 ALA 43 H 0.21 0.27 -0.41 -0.55 8.40 7.92 3dfaA1 ALA 43 HA 0.13 0.09 0.58 -0.75 4.34 4.38 3dfaA1 ALA 43 HB3 0.19 -0.01 0.08 -0.04 1.41 1.64 3dfaA1 LYS 44 H -0.14 0.64 0.32 -0.55 8.42 8.69 3dfaA1 LYS 44 HA -0.00 0.11 0.49 -0.75 4.32 4.16 3dfaA1 LYS 44 HB2 -0.11 0.14 -0.06 -0.04 1.87 1.79 3dfaA1 LYS 44 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.62 3dfaA1 LYS 44 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.24 3dfaA1 LYS 44 HG3 -0.00 -0.07 -0.49 -0.04 1.46 0.86 3dfaA1 LYS 44 HD2 -0.04 0.14 -0.24 -0.04 1.69 1.51 3dfaA1 LYS 44 HD3 -0.02 -0.09 -0.07 -0.04 1.68 1.47 3dfaA1 LYS 44 HE2 0.00 -0.11 -0.08 -0.04 2.99 2.76 3dfaA1 LYS 44 HE3 0.03 0.09 -0.28 -0.04 2.99 2.78 3dfaA1 ASN 45 H -0.09 0.13 -0.05 -0.55 8.53 7.97 3dfaA1 ASN 45 HA -0.03 0.16 0.92 -0.75 4.76 5.06 3dfaA1 ASN 45 HB2 -0.08 0.10 -0.04 -0.04 2.88 2.82 3dfaA1 ASN 45 HB3 -0.09 -0.02 0.05 -0.04 2.79 2.69 3dfaA1 ASN 45 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 3dfaA1 ASN 45 HD22 -0.05 0.09 -0.01 -0.04 7.74 7.74 3dfaA1 LYS 46 H -0.00 0.19 0.08 -0.55 8.42 8.14 3dfaA1 LYS 46 HA 0.03 0.15 0.36 -0.75 4.32 4.11 3dfaA1 LYS 46 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3dfaA1 LYS 46 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 3dfaA1 LYS 46 HG2 -0.00 -0.00 0.14 -0.04 1.46 1.56 3dfaA1 LYS 46 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 3dfaA1 ASP 47 H -0.00 0.08 -0.22 -0.55 8.40 7.71 3dfaA1 ASP 47 HA 0.02 0.12 0.70 -0.75 4.63 4.71 3dfaA1 ASP 47 HB2 0.00 0.08 0.09 -0.04 2.71 2.83 3dfaA1 ASP 47 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 3dfaA1 THR 48 H 0.05 0.32 0.14 -0.55 8.28 8.24 3dfaA1 THR 48 HA 0.07 0.14 0.35 -0.75 4.39 4.19 3dfaA1 THR 48 HB 0.10 -0.02 0.11 -0.04 4.32 4.47 3dfaA1 THR 48 HG23 0.29 -0.00 -0.06 -0.04 1.22 1.40 3dfaA1 SER 49 H 0.03 0.10 -0.23 -0.55 8.46 7.82 3dfaA1 SER 49 HA 0.03 0.07 0.27 -0.75 4.49 4.12 3dfaA1 SER 49 HB2 0.02 0.06 0.02 -0.04 3.95 4.01 3dfaA1 SER 49 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 3dfaA1 THR 50 H -0.01 0.19 -0.30 -0.55 8.28 7.61 3dfaA1 THR 50 HA -0.02 0.07 0.48 -0.75 4.39 4.16 3dfaA1 THR 50 HB -0.04 0.19 0.12 -0.04 4.32 4.56 3dfaA1 THR 50 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 3dfaA1 ILE 51 H -0.07 0.30 -0.14 -0.55 8.25 7.78 3dfaA1 ILE 51 HA -0.19 0.05 0.52 -0.75 4.18 3.81 3dfaA1 ILE 51 HB -0.17 0.13 0.19 -0.04 1.89 2.01 3dfaA1 ILE 51 HG12 -0.49 -0.01 0.12 -0.04 1.49 1.07 3dfaA1 ILE 51 HG13 -0.21 -0.04 0.06 -0.04 1.21 0.97 3dfaA1 ILE 51 HG23 -0.49 -0.01 -0.13 -0.04 0.93 0.26 3dfaA1 ILE 51 HD13 -0.31 -0.03 0.09 -0.04 0.88 0.59 3dfaA1 LEU 52 H -0.02 0.52 -0.06 -0.55 8.37 8.26 3dfaA1 LEU 52 HA -0.00 0.01 0.40 -0.75 4.35 4.00 3dfaA1 LEU 52 HB2 0.03 0.08 0.08 -0.04 1.64 1.80 3dfaA1 LEU 52 HB3 0.05 -0.01 0.06 -0.04 1.64 1.69 3dfaA1 LEU 52 HG 0.09 0.16 -0.05 -0.04 1.64 1.79 3dfaA1 LEU 52 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 3dfaA1 LEU 52 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 3dfaA1 ARG 53 H -0.02 0.36 -0.44 -0.55 8.46 7.80 3dfaA1 ARG 53 HA -0.00 0.04 0.55 -0.75 4.34 4.17 3dfaA1 ARG 53 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 3dfaA1 ARG 53 HB3 -0.02 0.15 0.22 -0.04 1.80 2.11 3dfaA1 ARG 53 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3dfaA1 ARG 53 HG3 -0.02 0.04 -0.37 -0.04 1.67 1.28 3dfaA1 ARG 53 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.19 3dfaA1 ARG 53 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 3dfaA1 GLU 54 H -0.05 0.48 0.04 -0.55 8.60 8.52 3dfaA1 GLU 54 HA -0.03 0.05 0.50 -0.75 4.29 4.06 3dfaA1 GLU 54 HB2 -0.11 0.07 0.22 -0.04 2.09 2.23 3dfaA1 GLU 54 HB3 -0.08 0.00 -0.07 -0.04 1.99 1.81 3dfaA1 GLU 54 HG2 -0.06 0.01 0.04 -0.04 2.34 2.30 3dfaA1 GLU 54 HG3 -0.08 -0.01 -0.02 -0.04 2.34 2.19 3dfaA1 VAL 55 H -0.06 0.54 -0.14 -0.55 8.24 8.04 3dfaA1 VAL 55 HA -0.02 0.03 0.29 -0.75 4.13 3.68 3dfaA1 VAL 55 HB -0.01 0.07 0.06 -0.04 2.12 2.20 3dfaA1 VAL 55 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3dfaA1 VAL 55 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 3dfaA1 GLU 56 H -0.01 0.42 -0.28 -0.55 8.60 8.19 3dfaA1 GLU 56 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 3dfaA1 GLU 56 HB2 0.01 0.18 0.23 -0.04 2.09 2.47 3dfaA1 GLU 56 HB3 0.00 0.08 0.17 -0.04 1.99 2.21 3dfaA1 GLU 56 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3dfaA1 GLU 56 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 3dfaA1 LEU 57 H -0.01 0.53 -0.16 -0.55 8.37 8.18 3dfaA1 LEU 57 HA -0.02 -0.01 0.48 -0.75 4.35 4.05 3dfaA1 LEU 57 HB2 -0.01 0.20 0.20 -0.04 1.64 1.98 3dfaA1 LEU 57 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 3dfaA1 LEU 57 HG -0.01 0.05 0.09 -0.04 1.64 1.73 3dfaA1 LEU 57 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 3dfaA1 LEU 57 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3dfaA1 LEU 58 H -0.02 0.40 -0.19 -0.55 8.37 8.02 3dfaA1 LEU 58 HA -0.03 0.00 0.51 -0.75 4.35 4.07 3dfaA1 LEU 58 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 3dfaA1 LEU 58 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 3dfaA1 LEU 58 HG -0.01 0.21 0.00 -0.04 1.64 1.80 3dfaA1 LEU 58 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.69 3dfaA1 LEU 58 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3dfaA1 LYS 59 H -0.01 0.46 -0.13 -0.55 8.42 8.18 3dfaA1 LYS 59 HA -0.04 0.20 0.55 -0.75 4.32 4.27 3dfaA1 LYS 59 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 3dfaA1 LYS 59 HB3 0.01 0.01 0.11 -0.04 1.79 1.89 3dfaA1 LYS 59 HG2 0.01 -0.06 -0.21 -0.04 1.46 1.16 3dfaA1 LYS 59 HG3 0.01 0.16 -0.17 -0.04 1.46 1.42 3dfaA1 LYS 59 HD2 0.06 0.20 -0.37 -0.04 1.69 1.53 3dfaA1 LYS 59 HD3 0.04 -0.22 -0.16 -0.04 1.68 1.30 3dfaA1 LYS 59 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 3dfaA1 LYS 59 HE3 0.05 0.09 0.05 -0.04 2.99 3.14 3dfaA1 LYS 60 H -0.02 0.28 -0.30 -0.55 8.42 7.82 3dfaA1 LYS 60 HA -0.00 0.02 0.47 -0.75 4.32 4.05 3dfaA1 LYS 60 HB2 -0.02 0.15 0.17 -0.04 1.87 2.13 3dfaA1 LYS 60 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 3dfaA1 LYS 60 HG2 0.00 -0.08 0.03 -0.04 1.46 1.37 3dfaA1 LYS 60 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 3dfaA1 LYS 60 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3dfaA1 LYS 60 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3dfaA1 LYS 60 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3dfaA1 LYS 60 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 3dfaA1 LEU 61 H -0.04 0.22 -0.37 -0.55 8.37 7.63 3dfaA1 LEU 61 HA 0.01 0.01 0.51 -0.75 4.35 4.12 3dfaA1 LEU 61 HB2 -0.02 0.18 0.11 -0.04 1.64 1.87 3dfaA1 LEU 61 HB3 0.15 -0.12 -0.01 -0.04 1.64 1.62 3dfaA1 LEU 61 HG -0.16 0.24 0.09 -0.04 1.64 1.77 3dfaA1 LEU 61 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.71 3dfaA1 LEU 61 HD23 -0.79 -0.01 -0.01 -0.04 0.89 0.03 3dfaA1 ASP 62 H 0.22 0.14 0.08 -0.55 8.40 8.29 3dfaA1 ASP 62 HA -0.06 0.10 0.71 -0.75 4.63 4.62 3dfaA1 ASP 62 HB2 -0.00 0.12 -0.32 -0.04 2.71 2.47 3dfaA1 ASP 62 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.59 3dfaA1 HIS 63 H -0.11 0.34 0.11 -0.55 8.41 8.21 3dfaA1 HIS 63 HA -0.38 0.19 0.68 -0.75 4.63 4.37 3dfaA1 HIS 63 HB2 -1.42 0.10 -0.17 -0.04 3.26 1.74 3dfaA1 HIS 63 HB3 -0.33 -0.04 0.02 -0.04 3.20 2.81 3dfaA1 HIS 63 HD2 -0.37 0.05 0.07 -0.04 6.97 6.68 3dfaA1 HIS 63 HE1 -0.03 0.02 -0.21 -0.04 7.75 7.48 3dfaA1 PRO 64 HA -0.13 0.08 0.34 -0.51 4.44 4.22 3dfaA1 PRO 64 HB2 -0.28 0.03 0.04 -0.04 2.28 2.03 3dfaA1 PRO 64 HB3 -0.14 0.03 0.10 -0.04 2.02 1.97 3dfaA1 PRO 64 HG2 -0.32 0.05 0.09 -0.04 2.03 1.80 3dfaA1 PRO 64 HG3 -0.21 0.05 0.09 -0.04 2.03 1.92 3dfaA1 PRO 64 HD2 -1.26 0.11 0.20 -0.04 3.68 2.68 3dfaA1 PRO 64 HD3 -0.39 0.18 0.16 -0.04 3.65 3.56 3dfaA1 ASN 65 H -0.02 0.03 -0.41 -0.55 8.53 7.57 3dfaA1 ASN 65 HA 0.01 0.39 0.90 -0.75 4.76 5.30 3dfaA1 ASN 65 HB2 0.28 -0.09 0.07 -0.04 2.88 3.10 3dfaA1 ASN 65 HB3 0.08 -0.03 0.14 -0.04 2.79 2.93 3dfaA1 ASN 65 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.92 3dfaA1 ASN 65 HD22 -0.00 0.50 0.11 -0.04 7.74 8.31 3dfaA1 ILE 66 H 0.04 0.75 -0.14 -0.55 8.25 8.36 3dfaA1 ILE 66 HA 0.07 0.10 1.06 -0.75 4.18 4.66 3dfaA1 ILE 66 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 3dfaA1 ILE 66 HG12 0.04 -0.17 -0.26 -0.04 1.49 1.06 3dfaA1 ILE 66 HG13 -0.10 0.03 -0.06 -0.04 1.21 1.04 3dfaA1 ILE 66 HG23 0.01 0.05 -0.12 -0.04 0.93 0.83 3dfaA1 ILE 66 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.72 3dfaA1 MET 67 H 0.05 0.52 0.11 -0.55 8.47 8.60 3dfaA1 MET 67 HA 0.01 0.01 0.38 -0.75 4.52 4.16 3dfaA1 MET 67 HB2 0.04 0.08 -0.14 -0.04 2.15 2.08 3dfaA1 MET 67 HB3 0.05 -0.12 0.02 -0.04 2.03 1.94 3dfaA1 MET 67 HG2 0.05 -0.05 -0.05 -0.04 2.63 2.55 3dfaA1 MET 67 HG3 0.07 -0.02 0.02 -0.04 2.56 2.59 3dfaA1 MET 67 HE3 0.04 0.01 -0.17 -0.04 2.10 1.94 3dfaA1 LYS 68 H -0.02 0.04 0.21 -0.55 8.42 8.10 3dfaA1 LYS 68 HA -0.15 0.21 0.51 -0.75 4.32 4.14 3dfaA1 LYS 68 HB2 -0.16 0.05 0.13 -0.04 1.87 1.84 3dfaA1 LYS 68 HB3 -0.39 -0.15 0.12 -0.04 1.79 1.33 3dfaA1 LYS 68 HG2 -1.06 -0.08 -0.08 -0.04 1.46 0.19 3dfaA1 LYS 68 HG3 -0.70 0.12 -0.19 -0.04 1.46 0.64 3dfaA1 LYS 68 HD2 -0.17 0.15 0.09 -0.04 1.69 1.72 3dfaA1 LYS 68 HD3 -0.14 -0.10 0.03 -0.04 1.68 1.43 3dfaA1 LYS 68 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.87 3dfaA1 LYS 68 HE3 -0.12 -0.14 -0.01 -0.04 2.99 2.69 3dfaA1 LEU 69 H -0.16 0.37 0.16 -0.55 8.37 8.19 3dfaA1 LEU 69 HA -0.02 0.04 0.87 -0.75 4.35 4.48 3dfaA1 LEU 69 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.45 3dfaA1 LEU 69 HB3 -0.04 0.14 0.03 -0.04 1.64 1.73 3dfaA1 LEU 69 HG -0.01 0.06 -0.19 -0.04 1.64 1.46 3dfaA1 LEU 69 HD13 0.03 -0.02 -0.34 -0.04 0.93 0.56 3dfaA1 LEU 69 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3dfaA1 PHE 70 H 0.18 0.63 0.34 -0.55 8.34 8.93 3dfaA1 PHE 70 HA 0.05 0.17 0.55 -0.75 4.62 4.64 3dfaA1 PHE 70 HB2 -0.02 0.02 0.01 -0.04 3.15 3.11 3dfaA1 PHE 70 HB3 -0.01 -0.05 -0.07 -0.04 3.06 2.89 3dfaA1 PHE 70 HD2 0.17 0.00 -0.17 -0.04 7.28 7.24 3dfaA1 PHE 70 HE2 0.17 -0.04 -0.13 -0.04 7.38 7.35 3dfaA1 PHE 70 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36 3dfaA1 GLU 71 H 0.14 0.29 0.27 -0.55 8.60 8.76 3dfaA1 GLU 71 HA 0.08 0.17 0.32 -0.75 4.29 4.11 3dfaA1 GLU 71 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 3dfaA1 GLU 71 HB3 0.10 0.21 0.00 -0.04 1.99 2.26 3dfaA1 GLU 71 HG2 0.08 -0.06 -0.15 -0.04 2.34 2.16 3dfaA1 GLU 71 HG3 0.10 -0.06 -0.24 -0.04 2.34 2.10 3dfaA1 ILE 72 H 0.09 0.27 0.15 -0.55 8.25 8.20 3dfaA1 ILE 72 HA 0.09 0.32 1.00 -0.75 4.18 4.84 3dfaA1 ILE 72 HB 0.06 0.02 -0.06 -0.04 1.89 1.87 3dfaA1 ILE 72 HG23 0.08 0.00 0.04 -0.04 0.93 1.01 3dfaA1 LEU 73 H 0.18 0.52 0.32 -0.55 8.37 8.84 3dfaA1 LEU 73 HA 0.17 0.23 0.91 -0.75 4.35 4.91 3dfaA1 LEU 73 HB2 0.22 -0.01 -0.02 -0.04 1.64 1.79 3dfaA1 LEU 73 HB3 0.21 -0.15 0.03 -0.04 1.64 1.69 3dfaA1 LEU 73 HG 0.16 -0.03 -0.48 -0.04 1.64 1.26 3dfaA1 LEU 73 HD13 0.30 0.01 -0.18 -0.04 0.93 1.02 3dfaA1 LEU 73 HD23 0.13 0.03 -0.05 -0.04 0.89 0.96 3dfaA1 GLU 74 H 0.16 0.13 0.23 -0.55 8.60 8.57 3dfaA1 GLU 74 HA 0.01 0.29 1.19 -0.75 4.29 5.03 3dfaA1 GLU 74 HB2 0.05 -0.07 0.10 -0.04 2.09 2.13 3dfaA1 GLU 74 HB3 -0.09 0.24 0.04 -0.04 1.99 2.14 3dfaA1 GLU 74 HG2 -0.28 0.06 -0.08 -0.04 2.34 1.99 3dfaA1 GLU 74 HG3 0.18 -0.07 -0.32 -0.04 2.34 2.09 3dfaA1 ASP 75 H -0.03 0.81 0.35 -0.55 8.40 8.98 3dfaA1 ASP 75 HA 0.12 0.11 0.85 -0.75 4.63 4.96 3dfaA1 ASP 75 HB2 0.10 0.11 0.22 -0.04 2.71 3.10 3dfaA1 ASP 75 HB3 0.06 -0.36 0.28 -0.04 2.70 2.64 3dfaA1 SER 76 H 0.05 0.18 0.19 -0.55 8.46 8.33 3dfaA1 SER 76 HA -0.03 0.18 0.73 -0.75 4.49 4.62 3dfaA1 SER 76 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 3dfaA1 SER 76 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 3dfaA1 SER 77 H -0.01 -0.06 0.03 -0.55 8.46 7.87 3dfaA1 SER 77 HA -0.05 0.26 0.71 -0.75 4.49 4.65 3dfaA1 SER 77 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 3dfaA1 SER 77 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 3dfaA1 SER 78 H -0.13 -0.02 0.04 -0.55 8.46 7.80 3dfaA1 SER 78 HA -0.23 0.14 1.03 -0.75 4.49 4.68 3dfaA1 SER 78 HB2 -0.49 0.16 -0.14 -0.04 3.95 3.44 3dfaA1 SER 78 HB3 -0.20 -0.02 -0.32 -0.04 3.93 3.35 3dfaA1 PHE 79 H -0.15 0.87 0.33 -0.55 8.34 8.84 3dfaA1 PHE 79 HA -0.13 0.24 1.03 -0.75 4.62 5.01 3dfaA1 PHE 79 HB2 -0.40 0.03 0.10 -0.04 3.15 2.84 3dfaA1 PHE 79 HB3 -0.18 -0.01 0.01 -0.04 3.06 2.84 3dfaA1 PHE 79 HD2 0.03 0.06 -0.07 -0.04 7.28 7.25 3dfaA1 PHE 79 HE2 0.12 0.03 -0.03 -0.04 7.38 7.46 3dfaA1 PHE 79 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 3dfaA1 TYR 80 H 0.15 0.59 0.26 -0.55 8.29 8.75 3dfaA1 TYR 80 HA -0.21 0.33 0.87 -0.75 4.56 4.79 3dfaA1 TYR 80 HB2 -0.18 -0.12 0.02 -0.04 3.06 2.74 3dfaA1 TYR 80 HB3 -0.45 0.03 -0.18 -0.04 2.98 2.34 3dfaA1 TYR 80 HD2 -0.46 0.03 -0.38 -0.04 7.15 6.30 3dfaA1 TYR 80 HE2 -0.26 -0.03 -0.19 -0.04 6.85 6.33 3dfaA1 ILE 81 H -0.11 0.66 0.18 -0.55 8.25 8.44 3dfaA1 ILE 81 HA -0.00 0.22 0.90 -0.75 4.18 4.54 3dfaA1 ILE 81 HB -0.11 -0.10 0.22 -0.04 1.89 1.86 3dfaA1 ILE 81 HG12 -0.27 0.03 -0.07 -0.04 1.49 1.14 3dfaA1 ILE 81 HG13 -0.28 0.00 -0.06 -0.04 1.21 0.84 3dfaA1 ILE 81 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 3dfaA1 ILE 81 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.65 3dfaA1 VAL 82 H 0.03 0.79 0.31 -0.55 8.24 8.82 3dfaA1 VAL 82 HA 0.00 0.06 0.59 -0.75 4.13 4.03 3dfaA1 VAL 82 HB 0.01 -0.14 0.17 -0.04 2.12 2.12 3dfaA1 VAL 82 HG13 -0.31 0.01 -0.19 -0.04 0.97 0.44 3dfaA1 VAL 82 HG23 -0.18 0.02 -0.19 -0.04 0.95 0.56 3dfaA1 GLY 83 H 0.17 0.56 0.24 -0.55 8.43 8.86 3dfaA1 GLY 83 HA2 0.37 0.14 0.99 -0.51 4.01 4.99 3dfaA1 GLY 83 HA3 0.18 0.03 0.40 -0.51 4.01 4.12 3dfaA1 GLU 84 H 0.24 0.35 0.24 -0.55 8.60 8.88 3dfaA1 GLU 84 HA 0.40 0.05 0.54 -0.75 4.29 4.53 3dfaA1 GLU 84 HB2 0.16 -0.08 0.17 -0.04 2.09 2.31 3dfaA1 GLU 84 HB3 0.23 0.11 -0.12 -0.04 1.99 2.16 3dfaA1 GLU 84 HG2 0.36 0.04 0.09 -0.04 2.34 2.79 3dfaA1 GLU 84 HG3 0.16 0.00 0.16 -0.04 2.34 2.63 3dfaA1 LEU 85 H 0.09 0.20 0.25 -0.55 8.37 8.37 3dfaA1 LEU 85 HA 0.12 0.09 0.73 -0.75 4.35 4.54 3dfaA1 LEU 85 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 3dfaA1 LEU 85 HB3 -0.00 0.03 0.05 -0.04 1.64 1.68 3dfaA1 LEU 85 HG 0.03 0.03 -0.17 -0.04 1.64 1.49 3dfaA1 LEU 85 HD13 0.07 0.00 -0.17 -0.04 0.93 0.79 3dfaA1 LEU 85 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3dfaA1 TYR 86 H 0.16 0.25 0.10 -0.55 8.29 8.25 3dfaA1 TYR 86 HA 0.03 0.10 0.69 -0.75 4.56 4.62 3dfaA1 TYR 86 HB2 0.05 -0.02 -0.44 -0.04 3.06 2.62 3dfaA1 TYR 86 HB3 0.05 0.01 -0.14 -0.04 2.98 2.86 3dfaA1 TYR 86 HD2 0.04 0.09 -0.17 -0.04 7.15 7.07 3dfaA1 TYR 86 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.74 3dfaA1 THR 87 H -0.37 0.11 0.04 -0.55 8.28 7.51 3dfaA1 THR 87 HA 0.11 0.24 0.56 -0.75 4.39 4.55 3dfaA1 THR 87 HB -0.00 0.07 0.13 -0.04 4.32 4.48 3dfaA1 THR 87 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 3dfaA1 GLY 89 HA2 0.09 -0.06 0.29 -0.51 4.01 3.82 3dfaA1 GLY 89 HA3 0.08 -0.01 0.27 -0.51 4.01 3.83 3dfaA1 GLU 90 H 0.10 0.03 0.16 -0.55 8.60 8.34 3dfaA1 GLU 90 HA 0.07 0.26 0.64 -0.75 4.29 4.50 3dfaA1 GLU 90 HB2 0.18 -0.20 0.14 -0.04 2.09 2.16 3dfaA1 GLU 90 HB3 0.12 0.03 0.21 -0.04 1.99 2.31 3dfaA1 GLU 90 HG2 0.07 0.24 0.07 -0.04 2.34 2.68 3dfaA1 GLU 90 HG3 0.09 -0.03 0.06 -0.04 2.34 2.41 3dfaA1 LEU 91 H 0.05 0.96 0.44 -0.55 8.37 9.28 3dfaA1 LEU 91 HA 0.07 0.07 0.46 -0.75 4.35 4.19 3dfaA1 LEU 91 HB2 -0.00 0.06 0.05 -0.04 1.64 1.72 3dfaA1 LEU 91 HB3 0.02 0.08 0.25 -0.04 1.64 1.95 3dfaA1 LEU 91 HG 0.00 -0.06 -0.18 -0.04 1.64 1.36 3dfaA1 LEU 91 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.75 3dfaA1 LEU 91 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 3dfaA1 PHE 92 H 0.21 0.27 -0.38 -0.55 8.34 7.88 3dfaA1 PHE 92 HA 0.04 0.10 0.39 -0.75 4.62 4.40 3dfaA1 PHE 92 HB2 0.02 -0.11 -0.16 -0.04 3.15 2.85 3dfaA1 PHE 92 HB3 0.03 -0.01 -0.07 -0.04 3.06 2.97 3dfaA1 PHE 92 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.22 3dfaA1 PHE 92 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 3dfaA1 PHE 92 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 3dfaA1 ASP 93 H 0.11 0.18 -0.26 -0.55 8.40 7.89 3dfaA1 ASP 93 HA -0.25 0.04 0.40 -0.75 4.63 4.07 3dfaA1 ASP 93 HB2 0.04 0.20 0.08 -0.04 2.71 3.00 3dfaA1 ASP 93 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 3dfaA1 GLU 94 H 0.04 0.27 -0.41 -0.55 8.60 7.95 3dfaA1 GLU 94 HA 0.01 0.06 0.46 -0.75 4.29 4.06 3dfaA1 GLU 94 HB2 0.10 0.04 0.00 -0.04 2.09 2.19 3dfaA1 GLU 94 HB3 0.22 0.12 0.02 -0.04 1.99 2.31 3dfaA1 GLU 94 HG2 0.23 0.02 -0.09 -0.04 2.34 2.46 3dfaA1 GLU 94 HG3 0.21 -0.02 -0.11 -0.04 2.34 2.38 3dfaA1 ILE 95 H 0.07 0.41 -0.19 -0.55 8.25 7.98 3dfaA1 ILE 95 HA 0.27 0.06 0.34 -0.75 4.18 4.10 3dfaA1 ILE 95 HB 0.01 0.06 0.14 -0.04 1.89 2.06 3dfaA1 ILE 95 HG12 0.24 0.04 -0.13 -0.04 1.49 1.60 3dfaA1 ILE 95 HG13 0.18 0.07 -0.04 -0.04 1.21 1.38 3dfaA1 ILE 95 HG23 0.08 0.02 -0.20 -0.04 0.93 0.79 3dfaA1 ILE 95 HD13 0.12 -0.05 -0.12 -0.04 0.88 0.80 3dfaA1 ILE 96 H -0.25 0.39 -0.16 -0.55 8.25 7.69 3dfaA1 ILE 96 HA -0.13 0.04 0.38 -0.75 4.18 3.71 3dfaA1 ILE 96 HB -0.22 0.12 0.09 -0.04 1.89 1.85 3dfaA1 ILE 96 HG12 -0.31 -0.02 0.01 -0.04 1.49 1.14 3dfaA1 ILE 96 HG13 -0.74 0.14 0.06 -0.04 1.21 0.63 3dfaA1 ILE 96 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 3dfaA1 ILE 96 HD13 -0.46 -0.04 -0.04 -0.04 0.88 0.30 3dfaA1 LYS 97 H -0.09 0.27 -0.38 -0.55 8.42 7.66 3dfaA1 LYS 97 HA -0.08 0.01 0.34 -0.75 4.32 3.84 3dfaA1 LYS 97 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 3dfaA1 LYS 97 HB3 -0.07 0.04 0.15 -0.04 1.79 1.87 3dfaA1 LYS 97 HG2 -0.08 0.02 -0.19 -0.04 1.46 1.17 3dfaA1 LYS 97 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.32 3dfaA1 ARG 98 H -0.16 0.62 0.02 -0.55 8.46 8.38 3dfaA1 ARG 98 HA -0.19 0.04 0.55 -0.75 4.34 3.99 3dfaA1 ARG 98 HB2 -0.71 0.07 -0.01 -0.04 1.90 1.21 3dfaA1 ARG 98 HB3 -0.58 0.16 0.08 -0.04 1.80 1.42 3dfaA1 ARG 98 HG2 -0.24 -0.04 -0.01 -0.04 1.67 1.35 3dfaA1 ARG 98 HG3 -0.29 0.01 0.01 -0.04 1.67 1.36 3dfaA1 ARG 98 HD2 -0.89 0.06 0.01 -0.04 3.22 2.37 3dfaA1 ARG 98 HD3 -0.29 -0.06 0.04 -0.04 3.22 2.87 3dfaA1 LYS 99 H -0.12 0.43 -0.33 -0.55 8.42 7.85 3dfaA1 LYS 99 HA -0.05 0.07 0.36 -0.75 4.32 3.94 3dfaA1 LYS 99 HB2 -0.09 0.11 0.28 -0.04 1.87 2.12 3dfaA1 LYS 99 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.65 3dfaA1 LYS 99 HG2 -0.08 0.09 -0.44 -0.04 1.46 0.99 3dfaA1 LYS 99 HG3 -0.06 -0.10 -0.07 -0.04 1.46 1.18 3dfaA1 LYS 99 HD2 -0.04 -0.10 0.02 -0.04 1.69 1.52 3dfaA1 LYS 99 HD3 -0.05 0.08 0.05 -0.04 1.68 1.71 3dfaA1 LYS 99 HE2 -0.04 -0.12 0.04 -0.04 2.99 2.83 3dfaA1 LYS 99 HE3 -0.06 0.27 0.05 -0.04 2.99 3.21 3dfaA1 ARG 100 H -0.17 0.69 -0.18 -0.55 8.46 8.25 3dfaA1 ARG 100 HA 0.05 0.21 0.56 -0.75 4.34 4.41 3dfaA1 ARG 100 HB2 -0.10 -0.10 -0.06 -0.04 1.90 1.60 3dfaA1 ARG 100 HB3 -0.08 0.12 -0.03 -0.04 1.80 1.76 3dfaA1 ARG 100 HG2 -0.07 0.10 -0.56 -0.04 1.67 1.10 3dfaA1 ARG 100 HG3 -0.08 -0.11 -0.39 -0.04 1.67 1.05 3dfaA1 ARG 100 HD2 -0.19 0.29 0.02 -0.04 3.22 3.30 3dfaA1 ARG 100 HD3 -0.15 0.14 -0.08 -0.04 3.22 3.10 3dfaA1 PHE 101 H 0.22 0.76 0.31 -0.55 8.34 9.07 3dfaA1 PHE 101 HA -0.04 0.09 0.90 -0.75 4.62 4.82 3dfaA1 PHE 101 HB2 -0.01 0.06 -0.02 -0.04 3.15 3.13 3dfaA1 PHE 101 HB3 -0.01 -0.13 -0.05 -0.04 3.06 2.84 3dfaA1 PHE 101 HD2 -0.02 0.09 -0.13 -0.04 7.28 7.19 3dfaA1 PHE 101 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 3dfaA1 PHE 101 HZ -0.01 -0.07 -0.34 -0.04 7.32 6.86 3dfaA1 SER 102 H 0.04 0.11 0.14 -0.55 8.46 8.20 3dfaA1 SER 102 HA 0.00 0.20 0.63 -0.75 4.49 4.57 3dfaA1 SER 102 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 3dfaA1 SER 102 HB3 -0.02 0.14 0.16 -0.04 3.93 4.17 3dfaA1 GLU 103 H 0.01 0.20 0.19 -0.55 8.60 8.46 3dfaA1 GLU 103 HA 0.26 0.13 0.36 -0.75 4.29 4.29 3dfaA1 GLU 103 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 3dfaA1 GLU 103 HB3 0.25 0.01 0.06 -0.04 1.99 2.27 3dfaA1 GLU 103 HG2 0.21 0.08 0.10 -0.04 2.34 2.69 3dfaA1 GLU 103 HG3 0.10 0.07 0.17 -0.04 2.34 2.64 3dfaA1 HIS 104 H -0.20 0.06 -0.14 -0.55 8.41 7.59 3dfaA1 HIS 104 HA -0.91 0.13 0.48 -0.75 4.63 3.57 3dfaA1 HIS 104 HB2 -0.19 0.03 0.10 -0.04 3.26 3.16 3dfaA1 HIS 104 HB3 -0.14 -0.08 0.10 -0.04 3.20 3.03 3dfaA1 HIS 104 HD2 0.12 0.02 0.02 -0.04 6.97 7.09 3dfaA1 HIS 104 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 3dfaA1 ASP 105 H 0.10 0.03 -0.15 -0.55 8.40 7.83 3dfaA1 ASP 105 HA 0.13 0.10 0.44 -0.75 4.63 4.55 3dfaA1 ASP 105 HB2 0.16 -0.06 0.13 -0.04 2.71 2.90 3dfaA1 ASP 105 HB3 0.24 0.07 -0.00 -0.04 2.70 2.97 3dfaA1 ALA 106 H 0.06 0.66 -0.21 -0.55 8.40 8.36 3dfaA1 ALA 106 HA -0.09 0.04 0.43 -0.75 4.34 3.97 3dfaA1 ALA 106 HB3 0.17 0.02 -0.06 -0.04 1.41 1.49 3dfaA1 ALA 107 H -0.24 0.51 -0.22 -0.55 8.40 7.90 3dfaA1 ALA 107 HA -0.16 -0.05 0.32 -0.75 4.34 3.70 3dfaA1 ALA 107 HB3 -0.90 0.04 0.10 -0.04 1.41 0.61 3dfaA1 ARG 108 H -0.21 0.42 -0.19 -0.55 8.46 7.93 3dfaA1 ARG 108 HA -0.12 0.04 0.43 -0.75 4.34 3.94 3dfaA1 ARG 108 HB2 -0.09 0.07 0.17 -0.04 1.90 2.01 3dfaA1 ARG 108 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 3dfaA1 ARG 108 HG2 -0.17 0.02 0.08 -0.04 1.67 1.56 3dfaA1 ARG 108 HG3 -0.38 0.14 0.11 -0.04 1.67 1.51 3dfaA1 ARG 108 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 3dfaA1 ARG 108 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.13 3dfaA1 ILE 109 H -0.09 0.41 -0.18 -0.55 8.25 7.84 3dfaA1 ILE 109 HA -0.07 0.07 0.46 -0.75 4.18 3.89 3dfaA1 ILE 109 HB -0.15 0.12 0.18 -0.04 1.89 1.99 3dfaA1 ILE 109 HG23 -0.16 -0.03 -0.18 -0.04 0.93 0.53 3dfaA1 ILE 110 H -0.14 0.66 -0.05 -0.55 8.25 8.17 3dfaA1 ILE 110 HA -0.30 -0.01 0.36 -0.75 4.18 3.48 3dfaA1 ILE 110 HB -0.14 0.07 0.05 -0.04 1.89 1.83 3dfaA1 ILE 110 HG12 -0.16 0.03 -0.05 -0.04 1.49 1.27 3dfaA1 ILE 110 HG13 -1.06 -0.10 0.02 -0.04 1.21 0.03 3dfaA1 ILE 110 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3dfaA1 ILE 110 HD13 -0.13 -0.00 -0.04 -0.04 0.88 0.67 3dfaA1 LYS 111 H -0.17 0.57 -0.23 -0.55 8.42 8.04 3dfaA1 LYS 111 HA -0.04 -0.01 0.48 -0.75 4.32 4.00 3dfaA1 LYS 111 HB2 -0.03 0.17 0.14 -0.04 1.87 2.12 3dfaA1 LYS 111 HB3 -0.04 0.11 0.12 -0.04 1.79 1.93 3dfaA1 LYS 111 HG2 0.07 -0.10 -0.10 -0.04 1.46 1.28 3dfaA1 LYS 111 HG3 0.12 0.01 0.05 -0.04 1.46 1.60 3dfaA1 LYS 111 HD2 0.00 0.08 -0.05 -0.04 1.69 1.68 3dfaA1 LYS 111 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3dfaA1 LYS 111 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.90 3dfaA1 LYS 111 HE3 0.06 0.06 -0.02 -0.04 2.99 3.05 3dfaA1 GLN 112 H -0.08 0.47 -0.18 -0.55 8.47 8.13 3dfaA1 GLN 112 HA 0.03 -0.00 0.50 -0.75 4.36 4.14 3dfaA1 GLN 112 HB2 -0.04 0.26 0.23 -0.04 2.15 2.55 3dfaA1 GLN 112 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 3dfaA1 GLN 112 HG2 -0.00 -0.08 0.08 -0.04 2.40 2.36 3dfaA1 GLN 112 HG3 -0.02 0.08 0.11 -0.04 2.39 2.52 3dfaA1 GLN 112 HE21 -0.01 0.28 0.09 -0.04 6.97 7.29 3dfaA1 GLN 112 HE22 -0.04 0.29 0.07 -0.04 7.69 7.97 3dfaA1 VAL 113 H -0.13 0.37 -0.19 -0.55 8.24 7.74 3dfaA1 VAL 113 HA 0.01 0.02 0.46 -0.75 4.13 3.86 3dfaA1 VAL 113 HB -0.28 0.20 0.15 -0.04 2.12 2.15 3dfaA1 VAL 113 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 3dfaA1 VAL 113 HG23 -0.09 0.06 -0.01 -0.04 0.95 0.87 3dfaA1 PHE 114 H -0.16 0.60 -0.18 -0.55 8.34 8.05 3dfaA1 PHE 114 HA 0.01 -0.06 0.44 -0.75 4.62 4.26 3dfaA1 PHE 114 HB2 0.05 0.21 0.17 -0.04 3.15 3.54 3dfaA1 PHE 114 HB3 0.04 -0.07 0.03 -0.04 3.06 3.02 3dfaA1 PHE 114 HD2 0.07 -0.03 -0.16 -0.04 7.28 7.11 3dfaA1 PHE 114 HE2 0.12 -0.02 -0.13 -0.04 7.38 7.31 3dfaA1 PHE 114 HZ 0.08 -0.00 -0.12 -0.04 7.32 7.23 3dfaA1 SER 115 H 0.15 0.64 -0.09 -0.55 8.46 8.61 3dfaA1 SER 115 HA 0.11 -0.01 0.40 -0.75 4.49 4.24 3dfaA1 SER 115 HB2 0.14 0.09 0.14 -0.04 3.95 4.28 3dfaA1 SER 115 HB3 0.21 0.12 0.17 -0.04 3.93 4.40 3dfaA1 GLY 116 H 0.07 0.53 -0.22 -0.55 8.43 8.26 3dfaA1 GLY 116 HA2 -0.58 -0.02 0.36 -0.51 4.01 3.26 3dfaA1 GLY 116 HA3 -0.03 0.13 0.24 -0.51 4.01 3.84 3dfaA1 ILE 117 H 0.04 0.62 -0.02 -0.55 8.25 8.34 3dfaA1 ILE 117 HA -0.01 -0.01 0.43 -0.75 4.18 3.83 3dfaA1 ILE 117 HB 0.05 0.11 0.19 -0.04 1.89 2.20 3dfaA1 ILE 117 HG12 0.24 -0.13 0.06 -0.04 1.49 1.62 3dfaA1 ILE 117 HG13 0.19 0.15 0.11 -0.04 1.21 1.61 3dfaA1 ILE 117 HG23 -0.48 -0.04 -0.13 -0.04 0.93 0.24 3dfaA1 ILE 117 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 3dfaA1 THR 118 H -0.03 0.84 -0.10 -0.55 8.28 8.44 3dfaA1 THR 118 HA -0.04 -0.14 0.36 -0.75 4.39 3.82 3dfaA1 THR 118 HB 0.02 0.20 0.12 -0.04 4.32 4.61 3dfaA1 THR 118 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 3dfaA1 TYR 119 H -0.07 0.50 -0.23 -0.55 8.29 7.94 3dfaA1 TYR 119 HA -0.04 0.00 0.37 -0.75 4.56 4.15 3dfaA1 TYR 119 HB2 -0.27 0.01 0.13 -0.04 3.06 2.89 3dfaA1 TYR 119 HB3 -0.55 0.12 0.17 -0.04 2.98 2.68 3dfaA1 TYR 119 HD2 -0.05 -0.00 -0.08 -0.04 7.15 6.98 3dfaA1 TYR 119 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3dfaA1 MET 120 H -0.14 0.52 -0.09 -0.55 8.47 8.21 3dfaA1 MET 120 HA -0.18 0.07 0.49 -0.75 4.52 4.15 3dfaA1 MET 120 HB2 -0.41 0.02 0.14 -0.04 2.15 1.86 3dfaA1 MET 120 HB3 -0.34 -0.01 0.02 -0.04 2.03 1.66 3dfaA1 MET 120 HG2 -0.51 0.23 0.03 -0.04 2.63 2.34 3dfaA1 MET 120 HG3 -2.14 -0.10 -0.06 -0.04 2.56 0.22 3dfaA1 MET 120 HE3 -0.14 -0.00 -0.08 -0.04 2.10 1.84 3dfaA1 HIS 121 H 0.09 0.68 -0.05 -0.55 8.41 8.58 3dfaA1 HIS 121 HA 0.05 0.00 0.38 -0.75 4.63 4.31 3dfaA1 HIS 121 HB2 0.03 0.12 0.15 -0.04 3.26 3.52 3dfaA1 HIS 121 HB3 0.03 -0.11 0.03 -0.04 3.20 3.11 3dfaA1 HIS 121 HD2 0.23 0.25 -0.02 -0.04 6.97 7.39 3dfaA1 HIS 121 HE1 0.12 0.11 0.08 -0.04 7.75 8.03 3dfaA1 LYS 122 H -0.01 0.51 -0.23 -0.55 8.42 8.13 3dfaA1 LYS 122 HA -0.08 -0.02 0.54 -0.75 4.32 4.00 3dfaA1 LYS 122 HB2 -0.11 0.13 0.17 -0.04 1.87 2.02 3dfaA1 LYS 122 HB3 -0.38 0.13 0.03 -0.04 1.79 1.52 3dfaA1 LYS 122 HG2 -0.22 -0.01 0.08 -0.04 1.46 1.26 3dfaA1 LYS 122 HG3 -0.09 -0.07 0.08 -0.04 1.46 1.34 3dfaA1 LYS 122 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 3dfaA1 LYS 122 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 3dfaA1 LYS 122 HE2 -0.33 0.09 -0.01 -0.04 2.99 2.70 3dfaA1 LYS 122 HE3 -0.21 -0.03 -0.00 -0.04 2.99 2.71 3dfaA1 HIS 123 H -0.04 0.31 -0.49 -0.55 8.41 7.64 3dfaA1 HIS 123 HA -0.09 0.14 0.76 -0.75 4.63 4.70 3dfaA1 HIS 123 HB2 -0.20 0.09 0.16 -0.04 3.26 3.26 3dfaA1 HIS 123 HB3 -0.11 -0.04 0.19 -0.04 3.20 3.21 3dfaA1 HIS 123 HD2 -0.09 -0.02 0.02 -0.04 6.97 6.83 3dfaA1 HIS 123 HE1 -0.43 -0.03 0.00 -0.04 7.75 7.25 3dfaA1 ASN 124 H -0.00 0.36 -0.52 -0.55 8.53 7.82 3dfaA1 ASN 124 HA -0.01 0.00 0.27 -0.75 4.76 4.27 3dfaA1 ASN 124 HB2 0.01 0.18 -0.06 -0.04 2.88 2.97 3dfaA1 ASN 124 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.81 3dfaA1 ASN 124 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 3dfaA1 ASN 124 HD22 -0.00 0.06 -0.20 -0.04 7.74 7.56 3dfaA1 ILE 125 H 0.09 0.52 -0.38 -0.55 8.25 7.94 3dfaA1 ILE 125 HA 0.12 0.11 0.73 -0.75 4.18 4.38 3dfaA1 ILE 125 HB 0.09 0.00 0.02 -0.04 1.89 1.96 3dfaA1 ILE 125 HG23 0.29 -0.02 -0.27 -0.04 0.93 0.89 3dfaA1 VAL 126 H 0.16 0.26 0.11 -0.55 8.24 8.22 3dfaA1 VAL 126 HA 0.30 0.09 0.74 -0.75 4.13 4.51 3dfaA1 VAL 126 HB 0.18 0.07 -0.05 -0.04 2.12 2.27 3dfaA1 VAL 126 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.90 3dfaA1 VAL 126 HG23 0.06 0.03 -0.26 -0.04 0.95 0.73 3dfaA1 HIS 127 H 0.09 0.13 0.12 -0.55 8.41 8.21 3dfaA1 HIS 127 HA -0.47 -0.01 0.52 -0.75 4.63 3.92 3dfaA1 HIS 127 HB2 -1.72 0.11 0.09 -0.04 3.26 1.70 3dfaA1 HIS 127 HB3 -0.38 -0.09 0.13 -0.04 3.20 2.81 3dfaA1 HIS 127 HD2 -0.78 0.03 -0.09 -0.04 6.97 6.07 3dfaA1 HIS 127 HE1 -0.08 0.13 -0.21 -0.04 7.75 7.55 3dfaA1 ARG 128 H 0.02 0.05 -0.01 -0.55 8.46 7.97 3dfaA1 ARG 128 HA -0.06 -0.00 0.24 -0.75 4.34 3.76 3dfaA1 ARG 128 HB2 -0.18 0.27 0.10 -0.04 1.90 2.05 3dfaA1 ARG 128 HB3 -0.24 0.04 0.03 -0.04 1.80 1.58 3dfaA1 ARG 128 HG2 -0.64 -0.04 -0.14 -0.04 1.67 0.80 3dfaA1 ARG 128 HG3 -0.26 -0.08 -0.62 -0.04 1.67 0.66 3dfaA1 ARG 128 HD2 -1.01 -0.01 -0.16 -0.04 3.22 2.00 3dfaA1 ARG 128 HD3 -0.35 0.02 -0.23 -0.04 3.22 2.63 3dfaA1 ASP 129 H 0.48 0.03 -0.68 -0.55 8.40 7.68 3dfaA1 ASP 129 HA 0.02 0.28 0.73 -0.75 4.63 4.90 3dfaA1 ASP 129 HB2 0.12 -0.00 -0.03 -0.04 2.71 2.76 3dfaA1 ASP 129 HB3 0.03 -0.03 0.12 -0.04 2.70 2.77 3dfaA1 LEU 130 H -0.10 0.03 -0.14 -0.55 8.37 7.61 3dfaA1 LEU 130 HA -0.56 0.04 0.47 -0.75 4.35 3.55 3dfaA1 LEU 130 HB2 -0.12 -0.06 0.13 -0.04 1.64 1.55 3dfaA1 LEU 130 HB3 -0.14 0.08 -0.10 -0.04 1.64 1.44 3dfaA1 LEU 130 HG -0.34 -0.14 0.04 -0.04 1.64 1.16 3dfaA1 LEU 130 HD13 0.00 0.04 -0.00 -0.04 0.93 0.93 3dfaA1 LEU 130 HD23 -0.41 0.02 -0.02 -0.04 0.89 0.44 3dfaA1 LYS 131 H -0.27 0.20 0.25 -0.55 8.42 8.05 3dfaA1 LYS 131 HA -0.76 0.25 0.53 -0.75 4.32 3.58 3dfaA1 LYS 131 HB2 -0.43 -0.11 0.07 -0.04 1.87 1.36 3dfaA1 LYS 131 HB3 -0.64 0.20 -0.04 -0.04 1.79 1.27 3dfaA1 LYS 131 HG2 -0.16 0.33 -0.19 -0.04 1.46 1.40 3dfaA1 LYS 131 HG3 -0.16 -0.22 -0.02 -0.04 1.46 1.02 3dfaA1 LYS 131 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.45 3dfaA1 LYS 131 HD3 -0.13 -0.07 -0.08 -0.04 1.68 1.37 3dfaA1 LYS 131 HE2 -0.00 -0.06 -0.24 -0.04 2.99 2.65 3dfaA1 LYS 131 HE3 -0.01 0.12 -0.24 -0.04 2.99 2.82 3dfaA1 PRO 132 HA -0.05 0.14 0.43 -0.51 4.44 4.44 3dfaA1 PRO 132 HB2 0.20 -0.04 -0.06 -0.04 2.28 2.34 3dfaA1 PRO 132 HB3 0.08 0.10 -0.13 -0.04 2.02 2.02 3dfaA1 PRO 132 HG2 0.20 0.12 0.01 -0.04 2.03 2.31 3dfaA1 PRO 132 HG3 0.03 0.10 0.00 -0.04 2.03 2.12 3dfaA1 PRO 132 HD2 -0.30 0.10 0.16 -0.04 3.68 3.60 3dfaA1 PRO 132 HD3 -0.81 0.23 0.15 -0.04 3.65 3.18 3dfaA1 GLU 133 H -0.12 0.18 -0.25 -0.55 8.60 7.87 3dfaA1 GLU 133 HA 0.05 0.00 0.53 -0.75 4.29 4.11 3dfaA1 GLU 133 HB2 -0.12 0.03 -0.02 -0.04 2.09 1.94 3dfaA1 GLU 133 HB3 -0.06 0.04 0.02 -0.04 1.99 1.94 3dfaA1 GLU 133 HG2 -0.27 0.04 -0.01 -0.04 2.34 2.07 3dfaA1 GLU 133 HG3 -0.25 -0.05 0.01 -0.04 2.34 2.00 3dfaA1 ASN 134 H -0.09 0.37 -0.38 -0.55 8.53 7.88 3dfaA1 ASN 134 HA 0.02 0.14 0.75 -0.75 4.76 4.92 3dfaA1 ASN 134 HB2 -0.14 -0.08 0.20 -0.04 2.88 2.82 3dfaA1 ASN 134 HB3 -0.01 0.00 0.21 -0.04 2.79 2.95 3dfaA1 ASN 134 HD21 0.07 -0.06 -0.01 -0.04 7.03 7.00 3dfaA1 ASN 134 HD22 -0.01 0.26 0.10 -0.04 7.74 8.05 3dfaA1 ILE 135 H -0.02 0.31 -0.33 -0.55 8.25 7.65 3dfaA1 ILE 135 HA -0.03 0.24 0.98 -0.75 4.18 4.62 3dfaA1 ILE 135 HB -0.04 -0.06 0.16 -0.04 1.89 1.91 3dfaA1 ILE 135 HG12 -0.05 0.03 -0.10 -0.04 1.49 1.33 3dfaA1 ILE 135 HG13 -0.09 -0.04 -0.39 -0.04 1.21 0.66 3dfaA1 ILE 135 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 3dfaA1 ILE 135 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 3dfaA1 LEU 136 H -0.08 0.63 0.29 -0.55 8.37 8.66 3dfaA1 LEU 136 HA 0.01 0.21 0.95 -0.75 4.35 4.77 3dfaA1 LEU 136 HB2 -0.21 0.02 0.07 -0.04 1.64 1.48 3dfaA1 LEU 136 HB3 -0.17 0.05 -0.05 -0.04 1.64 1.43 3dfaA1 LEU 136 HG 0.06 0.08 -0.27 -0.04 1.64 1.46 3dfaA1 LEU 136 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.56 3dfaA1 LEU 136 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 3dfaA1 LEU 137 H 0.09 0.72 0.28 -0.55 8.37 8.91 3dfaA1 LEU 137 HA 0.08 0.38 0.77 -0.75 4.35 4.82 3dfaA1 LEU 137 HB2 0.09 0.11 -0.03 -0.04 1.64 1.77 3dfaA1 LEU 137 HB3 0.09 -0.07 -0.06 -0.04 1.64 1.55 3dfaA1 LEU 137 HG 0.06 -0.03 -0.31 -0.04 1.64 1.32 3dfaA1 LEU 137 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 3dfaA1 LEU 137 HD23 0.02 0.03 -0.31 -0.04 0.89 0.58 3dfaA1 LYS 142 HA 0.03 -0.07 -2.81 -0.75 4.32 0.71 3dfaA1 ASP 143 H 0.05 0.04 0.21 -0.55 8.40 8.16 3dfaA1 ASP 143 HA 0.02 0.21 0.85 -0.75 4.63 4.96 3dfaA1 ASP 143 HB2 0.01 0.08 -0.13 -0.04 2.71 2.63 3dfaA1 ASP 143 HB3 0.03 -0.15 0.15 -0.04 2.70 2.68 3dfaA1 CYS 144 H 0.05 -0.12 0.25 -0.55 8.50 8.12 3dfaA1 CYS 144 HA 0.04 0.20 0.75 -0.75 4.58 4.82 3dfaA1 CYS 144 HB2 0.03 -0.06 -0.05 -0.04 2.97 2.84 3dfaA1 CYS 144 HB3 0.02 0.00 -0.01 -0.04 2.97 2.94 3dfaA1 ASP 145 H 0.07 -0.12 0.21 -0.55 8.40 8.01 3dfaA1 ASP 145 HA 0.02 0.09 0.40 -0.75 4.63 4.39 3dfaA1 ASP 145 HB2 0.14 -0.03 0.13 -0.04 2.71 2.91 3dfaA1 ASP 145 HB3 0.07 0.12 -0.03 -0.04 2.70 2.82 3dfaA1 ILE 146 H -0.00 0.13 0.25 -0.55 8.25 8.07 3dfaA1 ILE 146 HA -0.04 0.51 1.09 -0.75 4.18 4.98 3dfaA1 LYS 147 H -0.14 0.45 0.26 -0.55 8.42 8.44 3dfaA1 LYS 147 HA -0.04 0.21 0.70 -0.75 4.32 4.45 3dfaA1 LYS 147 HB2 -0.41 -0.04 -0.06 -0.04 1.87 1.31 3dfaA1 LYS 147 HB3 -0.13 -0.07 -0.22 -0.04 1.79 1.32 3dfaA1 LYS 147 HG2 -0.05 0.05 -0.15 -0.04 1.46 1.27 3dfaA1 LYS 147 HG3 -0.09 0.11 -0.38 -0.04 1.46 1.05 3dfaA1 ILE 148 H 0.05 0.71 0.26 -0.55 8.25 8.72 3dfaA1 ILE 148 HA 0.04 0.25 0.96 -0.75 4.18 4.68 3dfaA1 ILE 148 HB 0.30 -0.03 0.23 -0.04 1.89 2.35 3dfaA1 ILE 148 HG12 0.04 -0.02 0.02 -0.04 1.49 1.49 3dfaA1 ILE 148 HG13 0.07 0.11 0.11 -0.04 1.21 1.46 3dfaA1 ILE 148 HG23 0.16 0.01 -0.03 -0.04 0.93 1.03 3dfaA1 ILE 148 HD13 0.18 -0.03 0.06 -0.04 0.88 1.06 3dfaA1 ILE 149 H 0.08 0.59 0.33 -0.55 8.25 8.70 3dfaA1 ILE 149 HA 0.10 0.11 0.75 -0.75 4.18 4.39 3dfaA1 ILE 149 HB 0.08 -0.07 0.07 -0.04 1.89 1.94 3dfaA1 ILE 149 HG12 0.06 0.07 0.06 -0.04 1.49 1.64 3dfaA1 ILE 149 HG13 0.13 -0.04 -0.16 -0.04 1.21 1.10 3dfaA1 ILE 149 HG23 0.03 0.04 -0.11 -0.04 0.93 0.84 3dfaA1 ILE 149 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.87 3dfaA1 ASP 150 H 0.09 0.18 0.10 -0.55 8.40 8.22 3dfaA1 ASP 150 HA 0.01 0.06 0.24 -0.75 4.63 4.19 3dfaA1 ASP 150 HB2 0.18 0.16 -0.14 -0.04 2.71 2.86 3dfaA1 ASP 150 HB3 0.09 -0.06 0.12 -0.04 2.70 2.82 3dfaA1 PHE 151 H 0.22 0.15 -0.40 -0.55 8.34 7.75 3dfaA1 PHE 151 HA -0.20 -0.03 0.31 -0.75 4.62 3.95 3dfaA1 PHE 151 HB2 0.12 0.08 -0.06 -0.04 3.15 3.25 3dfaA1 PHE 151 HB3 0.06 0.07 0.03 -0.04 3.06 3.18 3dfaA1 PHE 151 HD2 0.12 0.06 -0.30 -0.04 7.28 7.12 3dfaA1 PHE 151 HE2 0.13 0.11 -0.23 -0.04 7.38 7.35 3dfaA1 PHE 151 HZ 0.16 -0.04 0.04 -0.04 7.32 7.45 3dfaA1 GLY 152 H -0.34 0.15 0.25 -0.55 8.43 7.94 3dfaA1 GLY 152 HA2 0.01 0.14 0.30 -0.51 4.01 3.95 3dfaA1 GLY 152 HA3 0.10 0.20 0.57 -0.51 4.01 4.37 3dfaA1 LEU 153 H -0.11 0.51 -0.18 -0.55 8.37 8.04 3dfaA1 LEU 153 HA -0.08 0.09 0.37 -0.75 4.35 3.98 3dfaA1 LEU 153 HB2 -0.20 0.13 0.08 -0.04 1.64 1.61 3dfaA1 LEU 153 HB3 -0.44 -0.02 -0.03 -0.04 1.64 1.10 3dfaA1 LEU 153 HG -0.09 0.02 -0.23 -0.04 1.64 1.30 3dfaA1 LEU 153 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.48 3dfaA1 LEU 153 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3dfaA1 SER 154 H -0.04 0.14 -0.08 -0.55 8.46 7.93 3dfaA1 SER 154 HA 0.27 0.23 0.37 -0.75 4.49 4.60 3dfaA1 SER 154 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 3dfaA1 SER 154 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 3dfaA1 THR 155 H -0.06 0.19 -0.40 -0.55 8.28 7.46 3dfaA1 THR 155 HA -0.05 0.15 0.65 -0.75 4.39 4.39 3dfaA1 THR 155 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3dfaA1 THR 155 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 3dfaA1 CYS 156 H -0.17 0.28 -0.20 -0.55 8.50 7.86 3dfaA1 CYS 156 HA -0.39 0.05 0.67 -0.75 4.58 4.16 3dfaA1 CYS 156 HB2 -0.66 0.13 0.14 -0.04 2.97 2.54 3dfaA1 CYS 156 HB3 -1.32 -0.10 0.04 -0.04 2.97 1.55 3dfaA1 PHE 157 H -0.03 0.47 0.06 -0.55 8.34 8.29 3dfaA1 PHE 157 HA 0.01 0.22 0.97 -0.75 4.62 5.06 3dfaA1 PHE 157 HB2 -0.07 -0.05 -0.10 -0.04 3.15 2.89 3dfaA1 PHE 157 HB3 0.10 0.08 -0.12 -0.04 3.06 3.08 3dfaA1 PHE 157 HD2 -0.22 0.05 -0.18 -0.04 7.28 6.89 3dfaA1 PHE 157 HE2 -0.55 -0.02 -0.09 -0.04 7.38 6.68 3dfaA1 PHE 157 HZ -0.84 -0.04 -0.10 -0.04 7.32 6.30 3dfaA1 GLN 158 H 0.21 0.79 0.26 -0.55 8.47 9.18 3dfaA1 GLN 158 HA 0.08 0.05 0.64 -0.75 4.36 4.38 3dfaA1 GLN 158 HB2 0.07 0.08 0.08 -0.04 2.15 2.33 3dfaA1 GLN 158 HB3 0.08 -0.07 0.11 -0.04 2.02 2.09 3dfaA1 GLN 158 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 3dfaA1 GLN 158 HG3 0.00 0.06 0.01 -0.04 2.39 2.42 3dfaA1 GLN 158 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3dfaA1 GLN 158 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3dfaA1 GLN 159 H -0.05 0.09 0.13 -0.55 8.47 8.09 3dfaA1 GLN 159 HA -0.28 0.14 0.61 -0.75 4.36 4.07 3dfaA1 GLN 159 HB2 -0.19 0.00 0.03 -0.04 2.15 1.95 3dfaA1 GLN 159 HB3 -0.37 0.02 0.19 -0.04 2.02 1.82 3dfaA1 GLN 159 HG2 -1.32 -0.09 -0.13 -0.04 2.40 0.82 3dfaA1 GLN 159 HG3 -0.30 0.07 -0.06 -0.04 2.39 2.06 3dfaA1 GLN 159 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 3dfaA1 GLN 159 HE22 -0.05 0.10 0.03 -0.04 7.69 7.73 3dfaA1 ASN 160 H -0.18 0.65 0.32 -0.55 8.53 8.77 3dfaA1 ASN 160 HA -0.05 0.05 0.65 -0.75 4.76 4.65 3dfaA1 ASN 160 HB2 -0.09 0.02 0.16 -0.04 2.88 2.93 3dfaA1 ASN 160 HB3 -0.05 -0.19 0.05 -0.04 2.79 2.56 3dfaA1 ASN 160 HD21 -0.02 -0.06 -0.09 -0.04 7.03 6.81 3dfaA1 ASN 160 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 3dfaA1 THR 161 H -0.03 0.12 0.07 -0.55 8.28 7.89 3dfaA1 THR 161 HA -0.04 0.19 0.79 -0.75 4.39 4.58 3dfaA1 THR 161 HB -0.03 -0.02 0.16 -0.04 4.32 4.38 3dfaA1 THR 161 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 3dfaA1 LYS 162 H -0.03 0.07 -0.05 -0.55 8.42 7.85 3dfaA1 LYS 162 HA -0.01 0.20 0.63 -0.75 4.32 4.39 3dfaA1 LYS 162 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.79 3dfaA1 LYS 162 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.87 3dfaA1 LYS 162 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.39 3dfaA1 LYS 162 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 3dfaA1 LYS 162 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 3dfaA1 LYS 162 HD3 -0.01 0.05 0.00 -0.04 1.68 1.69 3dfaA1 LYS 162 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 3dfaA1 LYS 162 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3dfaA1 MET 163 H -0.01 0.20 0.15 -0.55 8.47 8.27 3dfaA1 MET 163 HA -0.01 0.10 0.36 -0.75 4.52 4.22 3dfaA1 LYS 164 H -0.00 0.07 -0.20 -0.55 8.42 7.73 3dfaA1 LYS 164 HA 0.01 0.10 0.36 -0.75 4.32 4.03 3dfaA1 LYS 164 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 3dfaA1 LYS 164 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 3dfaA1 LYS 164 HG2 -0.02 0.02 -0.18 -0.04 1.46 1.25 3dfaA1 LYS 164 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 3dfaA1 LYS 164 HD2 0.00 0.05 -0.05 -0.04 1.69 1.65 3dfaA1 LYS 164 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 3dfaA1 LYS 164 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 3dfaA1 LYS 164 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.78 3dfaA1 ASP 165 H -0.02 0.03 -0.32 -0.55 8.40 7.54 3dfaA1 ASP 165 HA -0.04 0.06 0.40 -0.75 4.63 4.29 3dfaA1 ASP 165 HB2 -0.04 0.02 -0.03 -0.04 2.71 2.61 3dfaA1 ASP 165 HB3 -0.06 0.22 -0.01 -0.04 2.70 2.81 3dfaA1 ARG 166 H -0.02 0.50 -0.21 -0.55 8.46 8.17 3dfaA1 ARG 166 HA -0.03 0.08 0.31 -0.75 4.34 3.94 3dfaA1 ARG 166 HB2 -0.02 0.01 0.05 -0.04 1.90 1.89 3dfaA1 ARG 166 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.67 3dfaA1 ARG 166 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.51 3dfaA1 ARG 166 HG3 -0.02 0.14 -0.27 -0.04 1.67 1.47 3dfaA1 ARG 166 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3dfaA1 ARG 166 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.17 3dfaA1 ILE 167 H -0.03 0.51 -0.07 -0.55 8.25 8.12 3dfaA1 ILE 167 HA -0.13 0.01 0.44 -0.75 4.18 3.74 3dfaA1 ILE 167 HB 0.01 0.08 0.08 -0.04 1.89 2.01 3dfaA1 ILE 167 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.69 3dfaA1 GLY 168 H 0.02 0.35 -0.27 -0.55 8.43 7.97 3dfaA1 GLY 168 HA2 0.28 0.03 0.36 -0.51 4.01 4.17 3dfaA1 GLY 168 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 3dfaA1 THR 169 H 0.03 0.52 -0.09 -0.55 8.28 8.18 3dfaA1 THR 169 HA 0.12 0.01 0.44 -0.75 4.39 4.20 3dfaA1 THR 169 HB -0.02 0.08 0.12 -0.04 4.32 4.46 3dfaA1 THR 169 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 3dfaA1 ALA 170 H -0.05 0.34 -0.40 -0.55 8.40 7.74 3dfaA1 ALA 170 HA -0.07 0.00 0.22 -0.75 4.34 3.74 3dfaA1 ALA 170 HB3 -0.20 0.02 0.08 -0.04 1.41 1.28 3dfaA1 TYR 171 H -0.12 0.30 -0.21 -0.55 8.29 7.71 3dfaA1 TYR 171 HA -0.09 0.10 0.42 -0.75 4.56 4.24 3dfaA1 TYR 171 HB2 -0.72 0.08 0.09 -0.04 3.06 2.47 3dfaA1 TYR 171 HB3 -0.71 -0.05 0.01 -0.04 2.98 2.19 3dfaA1 TYR 171 HD2 -0.03 0.14 0.10 -0.04 7.15 7.32 3dfaA1 TYR 171 HE2 0.05 -0.10 -0.01 -0.04 6.85 6.75 3dfaA1 TYR 172 H 0.19 0.30 -0.31 -0.55 8.29 7.92 3dfaA1 TYR 172 HA 0.22 0.14 0.53 -0.75 4.56 4.70 3dfaA1 TYR 172 HB2 0.08 0.03 0.01 -0.04 3.06 3.14 3dfaA1 TYR 172 HB3 0.11 -0.03 0.14 -0.04 2.98 3.15 3dfaA1 TYR 172 HD2 0.09 0.17 0.04 -0.04 7.15 7.41 3dfaA1 TYR 172 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.84 3dfaA1 ILE 173 H 0.11 0.25 -0.14 -0.55 8.25 7.92 3dfaA1 ILE 173 HA 0.04 -0.05 0.42 -0.75 4.18 3.83 3dfaA1 ILE 173 HB -0.01 0.07 0.04 -0.04 1.89 1.96 3dfaA1 ILE 173 HG12 -0.15 0.10 -0.14 -0.04 1.49 1.26 3dfaA1 ILE 173 HG13 -0.09 -0.11 0.08 -0.04 1.21 1.05 3dfaA1 ILE 173 HG23 -0.09 0.03 -0.04 -0.04 0.93 0.79 3dfaA1 ILE 173 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 3dfaA1 ALA 174 H -0.18 0.01 0.24 -0.55 8.40 7.92 3dfaA1 ALA 174 HA -1.93 0.28 0.61 -0.75 4.34 2.55 3dfaA1 ALA 174 HB3 -0.43 -0.02 0.20 -0.04 1.41 1.12 3dfaA1 PRO 175 HA -0.43 0.09 0.32 -0.51 4.44 3.90 3dfaA1 PRO 175 HB2 -0.83 -0.03 0.06 -0.04 2.28 1.43 3dfaA1 PRO 175 HB3 -0.44 0.14 0.06 -0.04 2.02 1.74 3dfaA1 PRO 175 HG2 -1.07 0.10 0.11 -0.04 2.03 1.12 3dfaA1 PRO 175 HG3 -0.79 0.26 0.09 -0.04 2.03 1.55 3dfaA1 PRO 175 HD2 -1.50 0.08 0.23 -0.04 3.68 2.45 3dfaA1 PRO 175 HD3 -2.97 0.21 0.25 -0.04 3.65 1.10 3dfaA1 GLU 176 H -0.47 0.16 -0.12 -0.55 8.60 7.62 3dfaA1 GLU 176 HA -0.21 0.07 0.37 -0.75 4.29 3.77 3dfaA1 GLU 176 HB2 -0.14 0.07 -0.05 -0.04 2.09 1.94 3dfaA1 GLU 176 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.78 3dfaA1 GLU 176 HG2 -0.14 -0.07 0.02 -0.04 2.34 2.11 3dfaA1 GLU 176 HG3 -0.29 0.08 0.08 -0.04 2.34 2.17 3dfaA1 VAL 177 H -0.23 0.13 -0.29 -0.55 8.24 7.31 3dfaA1 VAL 177 HA -0.03 0.15 0.37 -0.75 4.13 3.86 3dfaA1 VAL 177 HB -0.14 0.16 0.09 -0.04 2.12 2.18 3dfaA1 VAL 177 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.81 3dfaA1 VAL 177 HG23 -0.06 -0.05 0.10 -0.04 0.95 0.90 3dfaA1 LEU 178 H -0.18 0.31 -0.25 -0.55 8.37 7.71 3dfaA1 LEU 178 HA -0.09 0.04 0.52 -0.75 4.35 4.07 3dfaA1 LEU 178 HB2 -0.15 0.17 0.11 -0.04 1.64 1.73 3dfaA1 LEU 178 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.45 3dfaA1 LEU 178 HG -0.19 0.08 -0.06 -0.04 1.64 1.42 3dfaA1 LEU 178 HD13 -0.18 0.00 -0.05 -0.04 0.93 0.66 3dfaA1 LEU 178 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.67 3dfaA1 ARG 179 H -0.13 0.36 -0.08 -0.55 8.46 8.07 3dfaA1 ARG 179 HA -0.06 0.03 0.44 -0.75 4.34 4.00 3dfaA1 ARG 179 HB2 -0.09 0.01 0.12 -0.04 1.90 1.90 3dfaA1 ARG 179 HB3 -0.05 -0.06 0.11 -0.04 1.80 1.76 3dfaA1 ARG 179 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.57 3dfaA1 ARG 179 HG3 -0.11 0.19 0.04 -0.04 1.67 1.74 3dfaA1 ARG 179 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 3dfaA1 ARG 179 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 3dfaA1 GLY 180 H -0.06 0.24 -0.57 -0.55 8.43 7.49 3dfaA1 GLY 180 HA2 -0.02 0.05 0.19 -0.51 4.01 3.72 3dfaA1 GLY 180 HA3 -0.03 0.10 0.64 -0.51 4.01 4.22 3dfaA1 THR 181 H -0.04 0.57 0.10 -0.55 8.28 8.37 3dfaA1 THR 181 HA -0.02 0.19 0.77 -0.75 4.39 4.57 3dfaA1 THR 181 HB -0.10 -0.03 0.06 -0.04 4.32 4.21 3dfaA1 THR 181 HG23 -0.05 0.03 -0.23 -0.04 1.22 0.92 3dfaA1 TYR 182 H -0.21 0.35 0.18 -0.55 8.29 8.06 3dfaA1 TYR 182 HA -0.07 0.02 0.56 -0.75 4.56 4.31 3dfaA1 TYR 182 HB2 -0.05 -0.05 0.10 -0.04 3.06 3.02 3dfaA1 TYR 182 HB3 -0.06 0.10 -0.22 -0.04 2.98 2.75 3dfaA1 TYR 182 HD2 -0.04 0.02 -0.21 -0.04 7.15 6.88 3dfaA1 TYR 182 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.70 3dfaA1 ASP 183 H 0.06 0.08 0.12 -0.55 8.40 8.12 3dfaA1 ASP 183 HA -0.12 0.25 0.33 -0.75 4.63 4.34 3dfaA1 ASP 183 HB2 -0.08 -0.03 0.23 -0.04 2.71 2.80 3dfaA1 ASP 183 HB3 -0.12 0.18 0.09 -0.04 2.70 2.81 3dfaA1 GLU 184 H -0.08 0.27 0.14 -0.55 8.60 8.38 3dfaA1 GLU 184 HA -0.23 0.07 0.38 -0.75 4.29 3.75 3dfaA1 GLU 184 HB2 -0.12 0.03 -0.01 -0.04 2.09 1.95 3dfaA1 GLU 184 HB3 -1.11 0.05 0.09 -0.04 1.99 0.98 3dfaA1 GLU 184 HG2 -0.18 0.14 0.06 -0.04 2.34 2.32 3dfaA1 GLU 184 HG3 -0.16 -0.01 0.10 -0.04 2.34 2.23 3dfaA1 LYS 185 H 0.02 0.10 -0.27 -0.55 8.42 7.71 3dfaA1 LYS 185 HA 0.13 0.10 0.31 -0.75 4.32 4.11 3dfaA1 LYS 185 HB2 0.03 -0.09 0.02 -0.04 1.87 1.79 3dfaA1 LYS 185 HB3 0.08 0.15 0.11 -0.04 1.79 2.09 3dfaA1 LYS 185 HG2 0.03 -0.19 -0.01 -0.04 1.46 1.26 3dfaA1 LYS 185 HG3 0.04 0.15 -0.08 -0.04 1.46 1.52 3dfaA1 LYS 185 HD2 0.08 0.20 -0.14 -0.04 1.69 1.78 3dfaA1 LYS 185 HD3 0.09 -0.13 -0.08 -0.04 1.68 1.52 3dfaA1 LYS 185 HE2 0.06 -0.17 -0.30 -0.04 2.99 2.54 3dfaA1 LYS 185 HE3 0.04 -0.17 -0.07 -0.04 2.99 2.75 3dfaA1 CYS 186 H 0.09 0.32 -0.40 -0.55 8.50 7.96 3dfaA1 CYS 186 HA 0.10 0.17 0.65 -0.75 4.58 4.74 3dfaA1 CYS 186 HB2 -0.01 0.01 0.21 -0.04 2.97 3.14 3dfaA1 CYS 186 HB3 0.04 -0.06 0.16 -0.04 2.97 3.07 3dfaA1 ASP 187 H 0.19 0.44 -0.04 -0.55 8.40 8.45 3dfaA1 ASP 187 HA 0.14 0.04 0.64 -0.75 4.63 4.69 3dfaA1 ASP 187 HB2 0.48 0.25 0.21 -0.04 2.71 3.61 3dfaA1 ASP 187 HB3 0.22 0.03 0.06 -0.04 2.70 2.97 3dfaA1 VAL 188 H 0.22 0.19 -0.21 -0.55 8.24 7.88 3dfaA1 VAL 188 HA 0.13 0.03 0.51 -0.75 4.13 4.04 3dfaA1 VAL 188 HB 0.15 0.13 0.13 -0.04 2.12 2.49 3dfaA1 VAL 188 HG13 0.04 0.09 -0.10 -0.04 0.97 0.96 3dfaA1 VAL 188 HG23 0.10 -0.02 -0.13 -0.04 0.95 0.87 3dfaA1 TRP 189 H 0.32 0.29 -0.08 -0.55 7.97 7.95 3dfaA1 TRP 189 HA 0.04 0.32 0.51 -0.75 4.62 4.73 3dfaA1 TRP 189 HB2 -0.00 0.08 0.21 -0.04 3.23 3.47 3dfaA1 TRP 189 HB3 0.01 -0.04 0.24 -0.04 3.23 3.40 3dfaA1 TRP 189 HD1 0.02 0.21 -0.40 -0.04 7.22 7.01 3dfaA1 TRP 189 HE1 -0.11 0.13 -0.24 -0.04 10.20 9.94 3dfaA1 TRP 189 HE3 -0.02 0.11 -0.00 -0.04 7.59 7.63 3dfaA1 TRP 189 HZ2 -0.73 0.00 0.00 -0.04 7.44 6.67 3dfaA1 TRP 189 HZ3 0.05 0.11 -0.46 -0.04 7.13 6.79 3dfaA1 TRP 189 HH2 0.10 0.04 0.03 -0.04 7.19 7.32 3dfaA1 SER 190 H 0.33 0.35 -0.15 -0.55 8.46 8.44 3dfaA1 SER 190 HA 0.33 0.19 0.42 -0.75 4.49 4.67 3dfaA1 SER 190 HB2 0.12 -0.12 0.17 -0.04 3.95 4.08 3dfaA1 SER 190 HB3 0.13 0.14 0.09 -0.04 3.93 4.25 3dfaA1 ALA 191 H 0.14 0.48 -0.21 -0.55 8.40 8.26 3dfaA1 ALA 191 HA 0.09 -0.04 0.41 -0.75 4.34 4.04 3dfaA1 ALA 191 HB3 0.24 0.01 0.06 -0.04 1.41 1.67 3dfaA1 GLY 192 H 0.04 0.54 -0.38 -0.55 8.43 8.07 3dfaA1 GLY 192 HA2 0.02 -0.07 0.45 -0.51 4.01 3.90 3dfaA1 GLY 192 HA3 -0.14 0.16 0.24 -0.51 4.01 3.76 3dfaA1 VAL 193 H -0.10 0.57 -0.07 -0.55 8.24 8.09 3dfaA1 VAL 193 HA -0.13 0.01 0.47 -0.75 4.13 3.72 3dfaA1 VAL 193 HB 0.21 0.13 0.18 -0.04 2.12 2.60 3dfaA1 VAL 193 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 3dfaA1 VAL 193 HG23 -0.15 0.07 0.04 -0.04 0.95 0.87 3dfaA1 ILE 194 H 0.16 0.58 -0.10 -0.55 8.25 8.33 3dfaA1 ILE 194 HA 0.20 -0.01 0.37 -0.75 4.18 4.00 3dfaA1 ILE 194 HB 0.04 0.13 0.08 -0.04 1.89 2.11 3dfaA1 ILE 194 HG12 0.00 -0.09 -0.05 -0.04 1.49 1.30 3dfaA1 ILE 194 HG13 0.13 0.34 0.00 -0.04 1.21 1.64 3dfaA1 ILE 194 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.68 3dfaA1 ILE 194 HD13 -0.11 -0.04 -0.32 -0.04 0.88 0.37 3dfaA1 LEU 195 H 0.07 0.62 -0.24 -0.55 8.37 8.28 3dfaA1 LEU 195 HA 0.02 -0.04 0.35 -0.75 4.35 3.92 3dfaA1 LEU 195 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 3dfaA1 LEU 195 HB3 0.06 0.15 0.15 -0.04 1.64 1.96 3dfaA1 LEU 195 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 3dfaA1 LEU 195 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 3dfaA1 LEU 195 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 3dfaA1 TYR 196 H 0.18 0.67 -0.12 -0.55 8.29 8.47 3dfaA1 TYR 196 HA 0.38 -0.06 0.42 -0.75 4.56 4.56 3dfaA1 TYR 196 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 3dfaA1 TYR 196 HB3 -0.01 0.19 0.20 -0.04 2.98 3.33 3dfaA1 TYR 196 HD2 -0.05 0.11 -0.16 -0.04 7.15 7.01 3dfaA1 TYR 196 HE2 -0.19 -0.00 -0.18 -0.04 6.85 6.44 3dfaA1 ILE 197 H 0.21 0.49 -0.29 -0.55 8.25 8.11 3dfaA1 ILE 197 HA 0.20 -0.01 0.46 -0.75 4.18 4.07 3dfaA1 ILE 197 HB 0.14 0.09 0.11 -0.04 1.89 2.18 3dfaA1 ILE 197 HG12 0.07 -0.07 -0.42 -0.04 1.49 1.03 3dfaA1 ILE 197 HG13 0.14 0.15 -0.04 -0.04 1.21 1.41 3dfaA1 ILE 197 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 3dfaA1 ILE 197 HD13 0.06 -0.04 -0.13 -0.04 0.88 0.73 3dfaA1 LEU 198 H 0.04 0.62 -0.02 -0.55 8.37 8.47 3dfaA1 LEU 198 HA 0.02 0.01 0.30 -0.75 4.35 3.93 3dfaA1 LEU 198 HB2 -0.05 0.13 0.13 -0.04 1.64 1.80 3dfaA1 LEU 198 HB3 -0.24 -0.10 -0.01 -0.04 1.64 1.25 3dfaA1 LEU 198 HG -0.12 0.23 -0.05 -0.04 1.64 1.66 3dfaA1 LEU 198 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.59 3dfaA1 LEU 198 HD23 -0.70 -0.02 -0.08 -0.04 0.89 0.04 3dfaA1 LEU 199 H -0.03 0.36 -0.37 -0.55 8.37 7.77 3dfaA1 LEU 199 HA -0.08 0.17 0.55 -0.75 4.35 4.23 3dfaA1 LEU 199 HB2 -0.40 0.09 0.06 -0.04 1.64 1.36 3dfaA1 LEU 199 HB3 -0.46 -0.06 0.00 -0.04 1.64 1.08 3dfaA1 LEU 199 HG -0.03 0.11 -0.02 -0.04 1.64 1.65 3dfaA1 LEU 199 HD13 -0.14 -0.03 -0.08 -0.04 0.93 0.64 3dfaA1 LEU 199 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 3dfaA1 SER 200 H -0.20 0.37 0.04 -0.55 8.46 8.12 3dfaA1 SER 200 HA -0.48 0.15 0.81 -0.75 4.49 4.21 3dfaA1 SER 200 HB2 -0.26 -0.12 0.01 -0.04 3.95 3.54 3dfaA1 SER 200 HB3 -1.05 -0.05 -0.01 -0.04 3.93 2.77 3dfaA1 GLY 201 H 0.00 0.53 0.15 -0.55 8.43 8.56 3dfaA1 GLY 201 HA2 0.05 0.09 0.36 -0.51 4.01 4.01 3dfaA1 GLY 201 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 3dfaA1 THR 202 H 0.13 0.16 -0.10 -0.55 8.28 7.92 3dfaA1 THR 202 HA 0.05 0.15 0.72 -0.75 4.39 4.56 3dfaA1 THR 202 HB 0.18 -0.06 -0.21 -0.04 4.32 4.20 3dfaA1 THR 202 HG23 0.20 -0.02 -0.26 -0.04 1.22 1.09 3dfaA1 PRO 203 HA -0.08 0.13 0.50 -0.51 4.44 4.49 3dfaA1 PRO 203 HB2 0.13 -0.01 -0.31 -0.04 2.28 2.05 3dfaA1 PRO 203 HB3 -0.16 0.09 0.04 -0.04 2.02 1.95 3dfaA1 PRO 203 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.95 3dfaA1 PRO 203 HG3 -0.43 0.03 0.02 -0.04 2.03 1.61 3dfaA1 PRO 203 HD2 0.04 0.05 0.13 -0.04 3.68 3.86 3dfaA1 PRO 203 HD3 -0.03 0.19 0.14 -0.04 3.65 3.91 3dfaA1 PRO 204 HA -0.95 0.04 0.53 -0.51 4.44 3.55 3dfaA1 PRO 204 HB2 -1.63 0.07 -0.07 -0.04 2.28 0.61 3dfaA1 PRO 204 HB3 -1.85 -0.00 0.08 -0.04 2.02 0.22 3dfaA1 PRO 204 HG2 -0.32 0.09 0.12 -0.04 2.03 1.88 3dfaA1 PRO 204 HG3 -0.58 0.02 0.11 -0.04 2.03 1.55 3dfaA1 PRO 204 HD2 -0.21 0.08 0.24 -0.04 3.68 3.75 3dfaA1 PRO 204 HD3 -0.38 0.19 0.17 -0.04 3.65 3.59 3dfaA1 PHE 205 H -0.12 0.18 -0.14 -0.55 8.34 7.72 3dfaA1 PHE 205 HA -0.17 0.13 0.84 -0.75 4.62 4.66 3dfaA1 PHE 205 HB2 -0.00 0.07 0.13 -0.04 3.15 3.30 3dfaA1 PHE 205 HB3 -0.06 -0.00 -0.03 -0.04 3.06 2.92 3dfaA1 PHE 205 HD2 -0.05 0.04 -0.15 -0.04 7.28 7.08 3dfaA1 PHE 205 HE2 -0.15 -0.03 -0.32 -0.04 7.38 6.84 3dfaA1 PHE 205 HZ 0.04 0.09 -0.16 -0.04 7.32 7.25 3dfaA1 TYR 206 H -0.45 0.18 0.09 -0.55 8.29 7.56 3dfaA1 TYR 206 HA 0.25 0.19 0.72 -0.75 4.56 4.97 3dfaA1 TYR 206 HB2 0.10 -0.11 0.03 -0.04 3.06 3.04 3dfaA1 TYR 206 HB3 0.07 0.15 -0.15 -0.04 2.98 3.01 3dfaA1 TYR 206 HD2 0.01 0.08 -0.23 -0.04 7.15 6.97 3dfaA1 TYR 206 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3dfaA1 GLY 207 H 0.31 0.23 0.11 -0.55 8.43 8.53 3dfaA1 GLY 207 HA2 0.18 0.02 0.34 -0.51 4.01 4.04 3dfaA1 GLY 207 HA3 0.07 0.06 0.41 -0.51 4.01 4.03 3dfaA1 LYS 208 H 0.09 0.15 0.14 -0.55 8.42 8.24 3dfaA1 LYS 208 HA 0.09 0.18 0.50 -0.75 4.32 4.33 3dfaA1 ASN 209 H 0.04 0.09 -0.25 -0.55 8.53 7.87 3dfaA1 ASN 209 HA 0.02 0.21 0.50 -0.75 4.76 4.74 3dfaA1 ASN 209 HB2 0.04 -0.08 0.14 -0.04 2.88 2.94 3dfaA1 ASN 209 HB3 0.04 0.20 -0.06 -0.04 2.79 2.92 3dfaA1 ASN 209 HD21 0.08 0.05 -0.04 -0.04 7.03 7.08 3dfaA1 ASN 209 HD22 0.05 0.11 -0.10 -0.04 7.74 7.76 3dfaA1 GLU 210 H 0.00 0.18 0.11 -0.55 8.60 8.34 3dfaA1 GLU 210 HA -0.10 0.16 0.34 -0.75 4.29 3.94 3dfaA1 GLU 210 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 3dfaA1 GLU 210 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 3dfaA1 GLU 210 HG2 -0.05 0.02 -0.14 -0.04 2.34 2.13 3dfaA1 GLU 210 HG3 -0.06 0.08 -0.26 -0.04 2.34 2.06 3dfaA1 TYR 211 H 0.13 0.06 -0.14 -0.55 8.29 7.79 3dfaA1 TYR 211 HA -0.04 0.13 0.33 -0.75 4.56 4.23 3dfaA1 TYR 211 HB2 -0.03 0.03 0.07 -0.04 3.06 3.08 3dfaA1 TYR 211 HB3 -0.02 -0.07 0.04 -0.04 2.98 2.89 3dfaA1 TYR 211 HD2 -0.02 -0.02 -0.09 -0.04 7.15 6.98 3dfaA1 TYR 211 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 3dfaA1 ASP 212 H 0.09 0.02 -0.26 -0.55 8.40 7.70 3dfaA1 ASP 212 HA -0.13 0.08 0.33 -0.75 4.63 4.16 3dfaA1 ASP 212 HB2 0.04 -0.12 0.11 -0.04 2.71 2.69 3dfaA1 ASP 212 HB3 0.02 0.13 0.06 -0.04 2.70 2.86 3dfaA1 ILE 213 H -0.08 0.31 -0.24 -0.55 8.25 7.70 3dfaA1 ILE 213 HA -0.07 0.21 0.22 -0.75 4.18 3.79 3dfaA1 ILE 213 HB -0.20 0.04 0.02 -0.04 1.89 1.71 3dfaA1 ILE 213 HG12 -0.09 0.01 -0.25 -0.04 1.49 1.11 3dfaA1 ILE 213 HG13 -0.07 -0.16 -0.20 -0.04 1.21 0.74 3dfaA1 ILE 213 HG23 -0.21 0.04 -0.38 -0.04 0.93 0.34 3dfaA1 ILE 213 HD13 -0.52 0.00 -0.17 -0.04 0.88 0.16 3dfaA1 LEU 214 H -0.16 0.42 -0.18 -0.55 8.37 7.92 3dfaA1 LEU 214 HA -0.16 0.11 0.30 -0.75 4.35 3.84 3dfaA1 LEU 214 HB2 -0.17 0.05 0.12 -0.04 1.64 1.59 3dfaA1 LEU 214 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.44 3dfaA1 LEU 214 HG -0.12 0.11 0.06 -0.04 1.64 1.66 3dfaA1 LEU 214 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.72 3dfaA1 LEU 214 HD23 -0.11 0.02 -0.01 -0.04 0.89 0.74 3dfaA1 LYS 215 H -0.29 0.39 -0.25 -0.55 8.42 7.70 3dfaA1 LYS 215 HA -0.21 0.03 0.52 -0.75 4.32 3.91 3dfaA1 LYS 215 HB2 -0.26 0.14 0.13 -0.04 1.87 1.84 3dfaA1 LYS 215 HB3 -0.19 -0.04 0.01 -0.04 1.79 1.54 3dfaA1 LYS 215 HG2 -0.72 0.00 0.01 -0.04 1.46 0.72 3dfaA1 LYS 215 HG3 -0.97 -0.07 -0.06 -0.04 1.46 0.31 3dfaA1 LYS 215 HD2 -0.29 -0.05 -0.03 -0.04 1.69 1.28 3dfaA1 LYS 215 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 3dfaA1 LYS 215 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.87 3dfaA1 LYS 215 HE3 -0.14 0.02 0.04 -0.04 2.99 2.87 3dfaA1 ARG 216 H -0.13 0.42 -0.16 -0.55 8.46 8.04 3dfaA1 ARG 216 HA -0.03 0.01 0.61 -0.75 4.34 4.18 3dfaA1 ARG 216 HB2 -0.05 0.17 0.21 -0.04 1.90 2.19 3dfaA1 ARG 216 HB3 0.14 0.04 0.07 -0.04 1.80 2.00 3dfaA1 ARG 216 HG2 -0.11 -0.05 0.08 -0.04 1.67 1.56 3dfaA1 ARG 216 HG3 -0.14 0.01 0.08 -0.04 1.67 1.58 3dfaA1 ARG 216 HD2 -0.52 0.23 0.13 -0.04 3.22 3.01 3dfaA1 ARG 216 HD3 -0.63 0.02 0.11 -0.04 3.22 2.68 3dfaA1 VAL 217 H -0.15 0.50 -0.04 -0.55 8.24 7.99 3dfaA1 VAL 217 HA -0.95 0.06 0.46 -0.75 4.13 2.93 3dfaA1 VAL 217 HB -0.24 0.02 0.10 -0.04 2.12 1.96 3dfaA1 VAL 217 HG13 -0.38 -0.00 -0.15 -0.04 0.97 0.40 3dfaA1 VAL 217 HG23 -0.23 0.10 -0.00 -0.04 0.95 0.78 3dfaA1 GLU 218 H -0.16 0.47 -0.24 -0.55 8.60 8.12 3dfaA1 GLU 218 HA -0.10 -0.02 0.33 -0.75 4.29 3.74 3dfaA1 GLU 218 HB2 -0.12 0.16 0.19 -0.04 2.09 2.27 3dfaA1 GLU 218 HB3 -0.08 0.14 0.12 -0.04 1.99 2.12 3dfaA1 GLU 218 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.17 3dfaA1 GLU 218 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 3dfaA1 THR 219 H -0.03 0.28 -0.34 -0.55 8.28 7.64 3dfaA1 THR 219 HA -0.06 0.03 0.56 -0.75 4.39 4.17 3dfaA1 THR 219 HB 0.02 0.04 0.15 -0.04 4.32 4.49 3dfaA1 THR 219 HG23 -0.06 -0.03 0.05 -0.04 1.22 1.14 3dfaA1 GLY 220 H 0.08 0.39 -0.23 -0.55 8.43 8.12 3dfaA1 GLY 220 HA2 0.39 0.08 0.33 -0.51 4.01 4.30 3dfaA1 GLY 220 HA3 0.48 -0.00 0.48 -0.51 4.01 4.45 3dfaA1 LYS 221 H 0.21 0.07 -0.26 -0.55 8.42 7.88 3dfaA1 LYS 221 HA 0.08 0.11 0.72 -0.75 4.32 4.48 3dfaA1 LYS 221 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 3dfaA1 LYS 221 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.67 3dfaA1 LYS 221 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.35 3dfaA1 LYS 221 HG3 -0.04 0.14 -0.14 -0.04 1.46 1.37 3dfaA1 TYR 222 H -0.28 0.27 0.26 -0.55 8.29 7.99 3dfaA1 TYR 222 HA -0.27 0.16 0.68 -0.75 4.56 4.39 3dfaA1 TYR 222 HB2 -0.70 -0.01 0.13 -0.04 3.06 2.44 3dfaA1 TYR 222 HB3 -0.93 0.10 -0.28 -0.04 2.98 1.83 3dfaA1 TYR 222 HD2 -0.33 0.10 -0.16 -0.04 7.15 6.72 3dfaA1 TYR 222 HE2 -0.47 0.06 -0.08 -0.04 6.85 6.32 3dfaA1 ALA 223 H -0.13 0.30 0.22 -0.55 8.40 8.24 3dfaA1 ALA 223 HA -0.43 0.19 0.93 -0.75 4.34 4.27 3dfaA1 ALA 223 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.27 3dfaA1 PHE 224 H -0.23 0.20 0.06 -0.55 8.34 7.83 3dfaA1 PHE 224 HA -0.94 0.20 0.79 -0.75 4.62 3.91 3dfaA1 PHE 224 HB2 -0.26 -0.00 0.12 -0.04 3.15 2.96 3dfaA1 PHE 224 HB3 -0.37 0.05 0.18 -0.04 3.06 2.87 3dfaA1 PHE 224 HD2 -1.64 0.01 0.00 -0.04 7.28 5.61 3dfaA1 PHE 224 HE2 -0.70 0.03 -0.05 -0.04 7.38 6.61 3dfaA1 PHE 224 HZ -0.15 0.01 -0.04 -0.04 7.32 7.10 3dfaA1 ASP 225 H 0.00 0.14 -0.42 -0.55 8.40 7.58 3dfaA1 ASP 225 HA 0.08 0.19 0.40 -0.75 4.63 4.54 3dfaA1 ASP 225 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.69 3dfaA1 ASP 225 HB3 0.05 0.02 -0.05 -0.04 2.70 2.69 3dfaA1 LEU 226 H 0.29 0.05 -0.15 -0.55 8.37 8.02 3dfaA1 LEU 226 HA 0.12 0.13 0.43 -0.75 4.35 4.28 3dfaA1 LEU 226 HB2 0.53 0.01 0.03 -0.04 1.64 2.16 3dfaA1 LEU 226 HB3 0.15 -0.03 -0.01 -0.04 1.64 1.71 3dfaA1 LEU 226 HG 0.09 0.04 -0.00 -0.04 1.64 1.73 3dfaA1 LEU 226 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.90 3dfaA1 LEU 226 HD23 0.29 0.03 -0.05 -0.04 0.89 1.13 3dfaA1 PRO 227 HA 0.07 0.09 0.39 -0.51 4.44 4.48 3dfaA1 PRO 227 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 3dfaA1 PRO 227 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 3dfaA1 PRO 227 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 3dfaA1 PRO 227 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 3dfaA1 PRO 227 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 3dfaA1 PRO 227 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 3dfaA1 GLN 228 H -0.01 0.12 -0.27 -0.55 8.47 7.76 3dfaA1 GLN 228 HA -0.12 0.04 0.38 -0.75 4.36 3.90 3dfaA1 GLN 228 HB2 -0.30 -0.02 -0.08 -0.04 2.15 1.71 3dfaA1 GLN 228 HB3 -0.34 0.13 0.06 -0.04 2.02 1.83 3dfaA1 GLN 228 HG2 -0.11 0.08 0.04 -0.04 2.40 2.37 3dfaA1 GLN 228 HG3 -0.06 -0.15 0.04 -0.04 2.39 2.18 3dfaA1 GLN 228 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3dfaA1 GLN 228 HE22 -0.15 0.27 0.12 -0.04 7.69 7.89 3dfaA1 TRP 229 H 0.18 0.70 -0.43 -0.55 7.97 7.87 3dfaA1 TRP 229 HA -0.06 0.09 0.70 -0.75 4.62 4.59 3dfaA1 TRP 229 HB2 0.04 0.25 -0.09 -0.04 3.23 3.38 3dfaA1 TRP 229 HB3 -0.02 -0.04 0.04 -0.04 3.23 3.17 3dfaA1 TRP 229 HD1 0.04 -0.11 -0.10 -0.04 7.22 7.01 3dfaA1 TRP 229 HE1 -0.15 0.04 -0.04 -0.04 10.20 10.01 3dfaA1 TRP 229 HE3 -0.25 -0.03 0.00 -0.04 7.59 7.27 3dfaA1 TRP 229 HZ2 -1.76 0.11 0.04 -0.04 7.44 5.78 3dfaA1 TRP 229 HZ3 -0.29 -0.09 -0.11 -0.04 7.13 6.60 3dfaA1 TRP 229 HH2 -0.33 -0.01 -0.01 -0.04 7.19 6.80 3dfaA1 ARG 230 H 0.10 0.63 -0.10 -0.55 8.46 8.53 3dfaA1 ARG 230 HA 0.09 0.03 0.26 -0.75 4.34 3.96 3dfaA1 ARG 230 HB2 0.06 -0.03 0.15 -0.04 1.90 2.04 3dfaA1 ARG 230 HB3 0.03 0.10 0.15 -0.04 1.80 2.05 3dfaA1 ARG 230 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 3dfaA1 ARG 230 HG3 0.03 -0.01 -0.16 -0.04 1.67 1.49 3dfaA1 ARG 230 HD2 0.04 0.02 0.08 -0.04 3.22 3.32 3dfaA1 ARG 230 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 3dfaA1 THR 231 H 0.01 0.17 -0.33 -0.55 8.28 7.58 3dfaA1 THR 231 HA 0.03 0.22 0.93 -0.75 4.39 4.81 3dfaA1 THR 231 HB 0.01 -0.05 0.16 -0.04 4.32 4.41 3dfaA1 THR 231 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 3dfaA1 ILE 232 H 0.05 0.50 -0.26 -0.55 8.25 7.98 3dfaA1 ILE 232 HA 0.04 0.05 0.87 -0.75 4.18 4.38 3dfaA1 ILE 232 HB 0.15 0.12 0.10 -0.04 1.89 2.22 3dfaA1 ILE 232 HG12 -0.12 -0.06 -0.01 -0.04 1.49 1.27 3dfaA1 ILE 232 HG13 -0.14 0.06 -0.01 -0.04 1.21 1.07 3dfaA1 ILE 232 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 3dfaA1 ILE 232 HD13 -0.69 0.01 -0.04 -0.04 0.88 0.12 3dfaA1 SER 233 H 0.12 0.06 0.15 -0.55 8.46 8.24 3dfaA1 SER 233 HA 0.08 0.15 0.27 -0.75 4.49 4.23 3dfaA1 SER 233 HB2 0.19 -0.06 0.12 -0.04 3.95 4.15 3dfaA1 SER 233 HB3 0.23 0.13 0.14 -0.04 3.93 4.39 3dfaA1 ASP 234 H 0.04 0.20 0.18 -0.55 8.40 8.28 3dfaA1 ASP 234 HA -0.06 0.17 0.49 -0.75 4.63 4.47 3dfaA1 ASP 234 HB2 0.04 -0.04 0.14 -0.04 2.71 2.80 3dfaA1 ASP 234 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 3dfaA1 ASP 235 H 0.11 0.09 -0.17 -0.55 8.40 7.89 3dfaA1 ASP 235 HA 0.18 0.11 0.38 -0.75 4.63 4.54 3dfaA1 ASP 235 HB2 0.40 -0.01 0.03 -0.04 2.71 3.09 3dfaA1 ASP 235 HB3 0.47 -0.02 -0.08 -0.04 2.70 3.03 3dfaA1 ALA 236 H -0.11 0.14 -0.26 -0.55 8.40 7.62 3dfaA1 ALA 236 HA -1.24 0.04 0.43 -0.75 4.34 2.82 3dfaA1 ALA 236 HB3 -0.60 0.06 0.04 -0.04 1.41 0.87 3dfaA1 LYS 237 H -0.25 0.41 -0.20 -0.55 8.42 7.83 3dfaA1 LYS 237 HA -0.54 0.06 0.42 -0.75 4.32 3.50 3dfaA1 LYS 237 HB2 -0.33 0.08 0.13 -0.04 1.87 1.72 3dfaA1 LYS 237 HB3 -0.78 -0.02 -0.00 -0.04 1.79 0.94 3dfaA1 LYS 237 HG2 -1.59 -0.02 -0.01 -0.04 1.46 -0.20 3dfaA1 LYS 237 HG3 -0.35 0.04 -0.06 -0.04 1.46 1.06 3dfaA1 LYS 237 HD2 -0.27 -0.06 -0.05 -0.04 1.69 1.27 3dfaA1 LYS 237 HD3 -0.62 -0.05 -0.01 -0.04 1.68 0.95 3dfaA1 LYS 237 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 3dfaA1 LYS 237 HE3 -0.02 0.14 -0.12 -0.04 2.99 2.94 3dfaA1 ASP 238 H -0.09 0.48 -0.19 -0.55 8.40 8.05 3dfaA1 ASP 238 HA 0.03 0.04 0.41 -0.75 4.63 4.35 3dfaA1 ASP 238 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 3dfaA1 ASP 238 HB3 0.19 0.07 0.18 -0.04 2.70 3.10 3dfaA1 LEU 239 H -0.25 0.50 -0.13 -0.55 8.37 7.95 3dfaA1 LEU 239 HA -0.37 0.00 0.41 -0.75 4.35 3.63 3dfaA1 LEU 239 HB2 -0.93 -0.06 0.14 -0.04 1.64 0.76 3dfaA1 LEU 239 HB3 -0.43 0.14 0.18 -0.04 1.64 1.49 3dfaA1 LEU 239 HG -0.09 0.04 -0.20 -0.04 1.64 1.35 3dfaA1 LEU 239 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.70 3dfaA1 LEU 239 HD23 0.21 -0.02 -0.03 -0.04 0.89 1.01 3dfaA1 ILE 240 H -0.16 0.52 -0.10 -0.55 8.25 7.95 3dfaA1 ILE 240 HA -0.04 -0.00 0.38 -0.75 4.18 3.75 3dfaA1 ILE 240 HB 0.18 0.08 0.10 -0.04 1.89 2.20 3dfaA1 ILE 240 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.47 3dfaA1 ILE 240 HG13 -0.14 0.01 0.06 -0.04 1.21 1.11 3dfaA1 ILE 240 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3dfaA1 ILE 240 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 3dfaA1 ARG 241 H 0.09 0.56 -0.27 -0.55 8.46 8.29 3dfaA1 ARG 241 HA 0.22 0.04 0.36 -0.75 4.34 4.21 3dfaA1 ARG 241 HB2 0.10 0.12 0.20 -0.04 1.90 2.27 3dfaA1 ARG 241 HB3 0.10 -0.06 -0.06 -0.04 1.80 1.75 3dfaA1 ARG 241 HG2 0.17 -0.01 0.00 -0.04 1.67 1.79 3dfaA1 ARG 241 HG3 0.37 0.07 -0.00 -0.04 1.67 2.06 3dfaA1 ARG 241 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.21 3dfaA1 ARG 241 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.20 3dfaA1 LYS 242 H 0.04 0.53 -0.11 -0.55 8.42 8.32 3dfaA1 LYS 242 HA 0.08 0.05 0.48 -0.75 4.32 4.18 3dfaA1 LYS 242 HB2 0.04 0.13 0.17 -0.04 1.87 2.17 3dfaA1 LYS 242 HB3 0.06 -0.12 0.06 -0.04 1.79 1.76 3dfaA1 LYS 242 HG2 0.08 -0.02 0.03 -0.04 1.46 1.51 3dfaA1 LYS 242 HG3 0.09 0.16 0.06 -0.04 1.46 1.73 3dfaA1 LYS 242 HD2 0.23 -0.03 -0.06 -0.04 1.69 1.78 3dfaA1 LYS 242 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.71 3dfaA1 LYS 242 HE2 0.09 -0.03 -0.01 -0.04 2.99 2.99 3dfaA1 LYS 242 HE3 0.08 0.02 -0.00 -0.04 2.99 3.04 3dfaA1 MET 243 H -0.01 0.46 -0.17 -0.55 8.47 8.21 3dfaA1 MET 243 HA 0.03 0.00 0.54 -0.75 4.52 4.33 3dfaA1 MET 243 HB2 -0.07 0.06 0.09 -0.04 2.15 2.19 3dfaA1 MET 243 HB3 -0.02 0.07 0.02 -0.04 2.03 2.06 3dfaA1 MET 243 HG2 -0.06 -0.08 -0.06 -0.04 2.63 2.39 3dfaA1 MET 243 HG3 -0.05 0.22 0.00 -0.04 2.56 2.69 3dfaA1 MET 243 HE3 0.12 0.03 -0.18 -0.04 2.10 2.03 3dfaA1 LEU 244 H -0.09 0.58 -0.13 -0.55 8.37 8.19 3dfaA1 LEU 244 HA -0.61 0.14 0.83 -0.75 4.35 3.96 3dfaA1 LEU 244 HB2 -0.37 0.04 0.07 -0.04 1.64 1.34 3dfaA1 LEU 244 HB3 -0.80 -0.01 0.14 -0.04 1.64 0.93 3dfaA1 LEU 244 HG -0.47 0.01 -0.07 -0.04 1.64 1.07 3dfaA1 LEU 244 HD13 -1.08 -0.02 -0.10 -0.04 0.93 -0.31 3dfaA1 LEU 244 HD23 -1.30 -0.01 -0.10 -0.04 0.89 -0.55 3dfaA1 THR 245 H 0.13 0.12 -0.71 -0.55 8.28 7.27 3dfaA1 THR 245 HA 0.22 0.01 0.49 -0.75 4.39 4.35 3dfaA1 THR 245 HB 0.16 -0.04 -0.07 -0.04 4.32 4.33 3dfaA1 THR 245 HG23 0.16 -0.03 -0.23 -0.04 1.22 1.08 3dfaA1 PHE 246 H 0.31 0.07 0.15 -0.55 8.34 8.31 3dfaA1 PHE 246 HA 0.18 0.15 0.26 -0.75 4.62 4.45 3dfaA1 PHE 246 HB2 0.01 0.10 0.17 -0.04 3.15 3.39 3dfaA1 PHE 246 HB3 -0.27 -0.15 0.16 -0.04 3.06 2.75 3dfaA1 PHE 246 HD2 -0.45 -0.02 -0.03 -0.04 7.28 6.74 3dfaA1 PHE 246 HE2 -0.12 0.05 -0.16 -0.04 7.38 7.11 3dfaA1 PHE 246 HZ -0.11 0.05 0.01 -0.04 7.32 7.22 3dfaA1 HIS 247 H 0.08 0.05 -0.04 -0.55 8.41 7.95 3dfaA1 HIS 247 HA -0.12 0.16 0.55 -0.75 4.63 4.47 3dfaA1 HIS 247 HB2 0.08 -0.03 0.09 -0.04 3.26 3.36 3dfaA1 HIS 247 HB3 0.03 -0.07 0.01 -0.04 3.20 3.13 3dfaA1 HIS 247 HD2 0.13 0.00 0.02 -0.04 6.97 7.08 3dfaA1 HIS 247 HE1 0.21 0.04 -0.02 -0.04 7.75 7.94 3dfaA1 PRO 248 HA 0.05 0.19 0.34 -0.51 4.44 4.50 3dfaA1 PRO 248 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 3dfaA1 PRO 248 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 3dfaA1 PRO 248 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 3dfaA1 PRO 248 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 3dfaA1 PRO 248 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 3dfaA1 PRO 248 HD3 -0.17 0.27 0.27 -0.04 3.65 3.97 3dfaA1 SER 249 H 0.04 0.10 -0.17 -0.55 8.46 7.88 3dfaA1 SER 249 HA 0.02 0.07 0.41 -0.75 4.49 4.24 3dfaA1 SER 249 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 3dfaA1 SER 249 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 3dfaA1 LEU 250 H 0.11 0.19 -0.43 -0.55 8.37 7.69 3dfaA1 LEU 250 HA 0.07 0.11 0.69 -0.75 4.35 4.47 3dfaA1 LEU 250 HB2 0.18 0.03 0.02 -0.04 1.64 1.83 3dfaA1 LEU 250 HB3 0.12 -0.01 0.06 -0.04 1.64 1.77 3dfaA1 LEU 250 HG 0.08 -0.10 -0.11 -0.04 1.64 1.48 3dfaA1 LEU 250 HD13 0.19 -0.01 -0.00 -0.04 0.93 1.06 3dfaA1 LEU 250 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 3dfaA1 ARG 251 H 0.10 0.13 -0.30 -0.55 8.46 7.84 3dfaA1 ARG 251 HA 0.11 0.12 0.57 -0.75 4.34 4.39 3dfaA1 ARG 251 HB2 0.14 0.04 -0.02 -0.04 1.90 2.01 3dfaA1 ARG 251 HB3 0.10 -0.02 0.09 -0.04 1.80 1.93 3dfaA1 ARG 251 HG2 0.12 0.02 0.06 -0.04 1.67 1.82 3dfaA1 ARG 251 HG3 0.15 0.07 0.12 -0.04 1.67 1.97 3dfaA1 ARG 251 HD2 0.19 -0.13 0.10 -0.04 3.22 3.34 3dfaA1 ARG 251 HD3 0.29 0.20 0.08 -0.04 3.22 3.75 3dfaA1 ILE 252 H 0.07 0.37 0.17 -0.55 8.25 8.31 3dfaA1 ILE 252 HA 0.05 0.02 0.40 -0.75 4.18 3.89 3dfaA1 ILE 252 HB 0.05 0.10 0.03 -0.04 1.89 2.03 3dfaA1 ILE 252 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.70 3dfaA1 THR 253 H 0.03 0.06 0.14 -0.55 8.28 7.97 3dfaA1 THR 253 HA 0.06 0.19 0.58 -0.75 4.39 4.48 3dfaA1 THR 253 HB 0.05 -0.09 0.17 -0.04 4.32 4.41 3dfaA1 THR 253 HG23 0.04 0.06 0.05 -0.04 1.22 1.33 3dfaA1 ALA 254 H 0.09 0.19 0.12 -0.55 8.40 8.25 3dfaA1 ALA 254 HA -0.12 0.16 0.51 -0.75 4.34 4.13 3dfaA1 ALA 254 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 3dfaA1 THR 255 H 0.01 0.09 -0.10 -0.55 8.28 7.74 3dfaA1 THR 255 HA 0.01 0.15 0.46 -0.75 4.39 4.25 3dfaA1 THR 255 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 3dfaA1 THR 255 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 3dfaA1 GLN 256 H -0.00 0.01 -0.35 -0.55 8.47 7.57 3dfaA1 GLN 256 HA 0.02 0.12 0.35 -0.75 4.36 4.10 3dfaA1 GLN 256 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 3dfaA1 GLN 256 HB3 0.04 0.06 -0.03 -0.04 2.02 2.05 3dfaA1 GLN 256 HG2 0.03 0.07 -0.01 -0.04 2.40 2.45 3dfaA1 GLN 256 HG3 0.02 -0.08 -0.02 -0.04 2.39 2.27 3dfaA1 GLN 256 HE21 0.03 0.08 0.00 -0.04 6.97 7.04 3dfaA1 GLN 256 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 3dfaA1 CYS 257 H -0.15 0.27 -0.38 -0.55 8.50 7.70 3dfaA1 CYS 257 HA -0.18 0.05 0.54 -0.75 4.58 4.24 3dfaA1 CYS 257 HB2 -0.78 0.15 0.16 -0.04 2.97 2.46 3dfaA1 CYS 257 HB3 -2.22 -0.01 -0.04 -0.04 2.97 0.66 3dfaA1 LEU 258 H -0.11 0.46 -0.11 -0.55 8.37 8.07 3dfaA1 LEU 258 HA 0.30 0.01 0.31 -0.75 4.35 4.22 3dfaA1 LEU 258 HB2 0.06 0.08 0.16 -0.04 1.64 1.90 3dfaA1 LEU 258 HB3 0.08 0.06 -0.04 -0.04 1.64 1.69 3dfaA1 LEU 258 HG 0.19 -0.06 -0.21 -0.04 1.64 1.52 3dfaA1 LEU 258 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 3dfaA1 LEU 258 HD23 0.17 -0.00 0.06 -0.04 0.89 1.08 3dfaA1 GLU 259 H 0.06 0.12 -0.87 -0.55 8.60 7.36 3dfaA1 GLU 259 HA 0.08 0.17 0.77 -0.75 4.29 4.56 3dfaA1 GLU 259 HB2 0.04 0.08 0.01 -0.04 2.09 2.18 3dfaA1 GLU 259 HB3 0.04 -0.06 0.08 -0.04 1.99 2.00 3dfaA1 GLU 259 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 3dfaA1 GLU 259 HG3 0.05 -0.00 -0.33 -0.04 2.34 2.02 3dfaA1 HIS 260 H 0.21 0.38 -0.19 -0.55 8.41 8.26 3dfaA1 HIS 260 HA 0.08 0.12 0.57 -0.75 4.63 4.64 3dfaA1 HIS 260 HB2 0.08 0.20 0.24 -0.04 3.26 3.74 3dfaA1 HIS 260 HB3 0.22 -0.11 0.15 -0.04 3.20 3.43 3dfaA1 HIS 260 HD2 0.05 0.07 0.01 -0.04 6.97 7.05 3dfaA1 HIS 260 HE1 0.13 0.02 0.09 -0.04 7.75 7.94 3dfaA1 PRO 261 HA 0.02 0.10 0.36 -0.51 4.44 4.41 3dfaA1 PRO 261 HB2 0.00 -0.04 0.00 -0.04 2.28 2.21 3dfaA1 PRO 261 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 3dfaA1 PRO 261 HG2 -0.21 0.03 0.09 -0.04 2.03 1.89 3dfaA1 PRO 261 HG3 -0.11 0.09 0.12 -0.04 2.03 2.09 3dfaA1 PRO 261 HD2 -1.21 0.07 0.23 -0.04 3.68 2.72 3dfaA1 PRO 261 HD3 -0.24 0.26 0.28 -0.04 3.65 3.90 3dfaA1 TRP 262 H 0.85 0.10 -0.46 -0.55 7.97 7.92 3dfaA1 TRP 262 HA 0.16 0.05 0.43 -0.75 4.62 4.50 3dfaA1 TRP 262 HB2 0.29 -0.03 -0.17 -0.04 3.23 3.27 3dfaA1 TRP 262 HB3 0.23 0.06 -0.06 -0.04 3.23 3.42 3dfaA1 TRP 262 HD1 0.22 -0.10 -0.06 -0.04 7.22 7.24 3dfaA1 TRP 262 HE1 0.20 -0.05 0.01 -0.04 10.20 10.31 3dfaA1 TRP 262 HE3 0.14 0.02 -0.18 -0.04 7.59 7.53 3dfaA1 TRP 262 HZ2 -0.07 -0.08 0.07 -0.04 7.44 7.31 3dfaA1 TRP 262 HZ3 0.03 0.03 -0.13 -0.04 7.13 7.02 3dfaA1 TRP 262 HH2 -0.05 -0.01 -0.16 -0.04 7.19 6.92 3dfaA1 ILE 263 H 0.42 0.28 -0.11 -0.55 8.25 8.28 3dfaA1 ILE 263 HA -0.08 0.05 0.50 -0.75 4.18 3.89 3dfaA1 ILE 263 HB 0.31 0.09 0.07 -0.04 1.89 2.31 3dfaA1 ILE 263 HG12 0.42 0.01 -0.03 -0.04 1.49 1.84 3dfaA1 ILE 263 HG13 0.12 0.03 0.04 -0.04 1.21 1.35 3dfaA1 ILE 263 HG23 0.13 0.02 -0.15 -0.04 0.93 0.88 3dfaA1 ILE 263 HD13 0.68 -0.02 -0.09 -0.04 0.88 1.40 3dfaA1 GLN 264 H 0.07 0.32 -0.30 -0.55 8.47 8.01 3dfaA1 GLN 264 HA -0.02 0.06 0.36 -0.75 4.36 4.01 3dfaA1 GLN 264 HB2 -0.01 0.04 0.00 -0.04 2.15 2.15 3dfaA1 GLN 264 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 3dfaA1 GLN 264 HG2 0.03 -0.00 -0.06 -0.04 2.40 2.33 3dfaA1 GLN 264 HG3 0.06 0.12 -0.23 -0.04 2.39 2.30 3dfaA1 GLN 264 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.87 3dfaA1 GLN 264 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.63 3dfaA1 LYS 265 H -0.15 0.31 -0.31 -0.55 8.42 7.71 3dfaA1 LYS 265 HA -0.23 0.05 0.45 -0.75 4.32 3.83 3dfaA1 TYR 266 H -0.25 0.27 -0.44 -0.55 8.29 7.31 3dfaA1 TYR 266 HA -0.18 0.19 0.84 -0.75 4.56 4.65 3dfaA1 TYR 266 HB2 -0.49 0.05 0.06 -0.04 3.06 2.63 3dfaA1 TYR 266 HB3 -0.47 -0.02 0.20 -0.04 2.98 2.65 3dfaA1 TYR 266 HD2 -0.56 0.16 0.01 -0.04 7.15 6.71 3dfaA1 TYR 266 HE2 -0.28 -0.05 -0.04 -0.04 6.85 6.44 3dfaA1 SER 267 H -0.10 0.23 -0.45 -0.55 8.46 7.59 3dfaA1 SER 267 HA -0.06 0.18 0.67 -0.75 4.49 4.53