============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 11 0.900 -16.512 22.174 -5.028 -99.200 -91.000 PHE 36 1.000 -20.726 20.552 -17.078 -99.200 -91.000 PHE 39 1.000 -17.834 17.126 -8.041 -99.200 -91.000 TYR 47 0.840 -30.330 18.829 2.533 -99.200 -91.000 PHE 54 1.000 -19.151 21.362 5.093 -99.200 -91.000 HIS 55 0.900 -27.163 21.717 3.689 -99.200 -91.000 TRP 58 1.040 -22.254 26.921 3.164 -99.200 -91.000 TRP6 58 1.020 -22.809 25.060 1.829 -99.200 -91.000 HIS 85 0.900 -27.699 28.862 -16.056 -99.200 -91.000 HIS 87 0.900 -26.485 25.482 -12.596 -99.200 -91.000 PHE 90 1.000 -20.638 13.679 -12.480 -99.200 -91.000 TYR 95 0.840 -25.296 18.066 -0.443 -99.200 -91.000 HIS 99 0.900 -10.470 4.528 -14.020 -99.200 -91.000 HIS 130 0.900 -13.073 19.962 -2.320 -99.200 -91.000 HIS 133 0.900 -11.403 23.253 -6.406 -99.200 -91.000 TRP 154 1.040 -9.527 28.302 -12.039 -99.200 -91.000 TRP6 154 1.020 -11.422 27.736 -13.369 -99.200 -91.000 TYR 159 0.840 -10.419 28.019 -1.997 -99.200 -91.000 TYR 162 0.840 -6.614 33.435 2.707 -99.200 -91.000 PHE 182 1.000 -1.362 42.525 -16.373 -99.200 -91.000 PHE 192 1.000 -12.937 42.510 -6.577 -99.200 -91.000 HIS 197 0.900 -26.135 38.279 -7.412 -99.200 -91.000 TYR 198 0.840 -21.189 32.130 -7.072 -99.200 -91.000 PHE 213 1.000 -15.849 41.417 -2.568 -99.200 -91.000 HIS 219 0.900 -2.912 35.951 -5.394 -99.200 -91.000 TYR 229 0.840 -8.541 41.296 -10.085 -99.200 -91.000 TRP 234 1.040 0.879 28.123 -13.930 -99.200 -91.000 TRP6 234 1.020 -0.718 28.485 -12.214 -99.200 -91.000 TYR 239 0.840 6.830 15.086 -18.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfiA1 ASP 6 HA 0.02 -0.12 0.20 -0.75 4.63 3.97 3dfiA1 ASP 6 HB2 0.02 -0.00 0.07 -0.04 2.71 2.76 3dfiA1 ASP 6 HB3 0.02 0.16 0.12 -0.04 2.70 2.95 3dfiA1 ARG 7 H 0.02 0.12 -0.00 -0.55 8.46 8.05 3dfiA1 ARG 7 HA 0.03 0.18 0.40 -0.75 4.34 4.19 3dfiA1 ARG 7 HB2 0.02 0.03 -0.01 -0.04 1.90 1.90 3dfiA1 ARG 7 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 3dfiA1 ARG 7 HG2 0.03 0.03 -0.16 -0.04 1.67 1.53 3dfiA1 ARG 7 HG3 0.03 0.01 -0.06 -0.04 1.67 1.61 3dfiA1 ARG 7 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.14 3dfiA1 ARG 7 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.12 3dfiA1 THR 8 H 0.02 0.10 -0.44 -0.55 8.28 7.41 3dfiA1 THR 8 HA 0.01 0.08 0.41 -0.75 4.39 4.13 3dfiA1 THR 8 HB 0.01 0.01 0.07 -0.04 4.32 4.36 3dfiA1 THR 8 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3dfiA1 ARG 9 H 0.02 0.12 -0.13 -0.55 8.46 7.91 3dfiA1 ARG 9 HA 0.02 0.28 0.93 -0.75 4.34 4.82 3dfiA1 ARG 9 HB2 0.01 -0.09 0.19 -0.04 1.90 1.97 3dfiA1 ARG 9 HB3 0.01 0.12 -0.03 -0.04 1.80 1.85 3dfiA1 ARG 9 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 3dfiA1 ARG 9 HG3 0.01 -0.16 -0.36 -0.04 1.67 1.11 3dfiA1 ARG 9 HD2 0.00 0.14 -0.03 -0.04 3.22 3.29 3dfiA1 ARG 9 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.05 3dfiA1 ILE 10 H 0.03 0.85 0.28 -0.55 8.25 8.87 3dfiA1 ILE 10 HA 0.05 0.28 0.99 -0.75 4.18 4.74 3dfiA1 ILE 10 HB 0.05 -0.03 0.12 -0.04 1.89 1.98 3dfiA1 ILE 10 HG12 0.05 0.03 -0.13 -0.04 1.49 1.41 3dfiA1 ILE 10 HG13 0.04 0.04 -0.21 -0.04 1.21 1.04 3dfiA1 ILE 10 HG23 0.09 -0.04 -0.29 -0.04 0.93 0.65 3dfiA1 ILE 10 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.75 3dfiA1 LEU 11 H 0.06 0.72 0.36 -0.55 8.37 8.96 3dfiA1 LEU 11 HA 0.08 0.26 1.01 -0.75 4.35 4.94 3dfiA1 LEU 11 HB2 0.03 0.06 -0.02 -0.04 1.64 1.67 3dfiA1 LEU 11 HB3 0.04 0.00 0.20 -0.04 1.64 1.84 3dfiA1 LEU 11 HG 0.08 -0.08 -0.29 -0.04 1.64 1.31 3dfiA1 LEU 11 HD13 0.06 0.03 -0.11 -0.04 0.93 0.87 3dfiA1 LEU 11 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 3dfiA1 ALA 12 H 0.14 0.65 0.27 -0.55 8.40 8.92 3dfiA1 ALA 12 HA 0.26 0.18 1.02 -0.75 4.34 5.04 3dfiA1 ALA 12 HB3 0.27 -0.03 -0.01 -0.04 1.41 1.60 3dfiA1 ILE 13 H 0.19 0.87 0.36 -0.55 8.25 9.13 3dfiA1 ILE 13 HA 0.24 0.29 1.00 -0.75 4.18 4.96 3dfiA1 ILE 13 HB 0.00 -0.07 0.22 -0.04 1.89 2.01 3dfiA1 ILE 13 HG12 0.09 0.12 -0.07 -0.04 1.49 1.60 3dfiA1 ILE 13 HG13 0.05 -0.02 -0.04 -0.04 1.21 1.16 3dfiA1 ILE 13 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.91 3dfiA1 ILE 13 HD13 0.19 0.01 -0.16 -0.04 0.88 0.88 3dfiA1 SER 14 H 0.15 0.71 0.22 -0.55 8.46 9.01 3dfiA1 SER 14 HA 0.36 0.09 0.69 -0.75 4.49 4.88 3dfiA1 SER 14 HB2 0.21 0.01 -0.02 -0.04 3.95 4.11 3dfiA1 SER 14 HB3 0.11 0.08 -0.00 -0.04 3.93 4.07 3dfiA1 PRO 15 HA -0.03 0.10 0.62 -0.51 4.44 4.62 3dfiA1 PRO 15 HB2 -0.66 -0.05 0.06 -0.04 2.28 1.59 3dfiA1 PRO 15 HB3 -0.34 0.10 -0.14 -0.04 2.02 1.61 3dfiA1 PRO 15 HG2 -1.02 -0.01 0.12 -0.04 2.03 1.08 3dfiA1 PRO 15 HG3 -0.30 0.13 0.13 -0.04 2.03 1.95 3dfiA1 PRO 15 HD2 -0.07 -0.02 0.25 -0.04 3.68 3.80 3dfiA1 PRO 15 HD3 -0.04 0.28 0.31 -0.04 3.65 4.16 3dfiA1 HIS 16 H -0.04 0.08 0.01 -0.55 8.41 7.91 3dfiA1 HIS 16 HA 0.09 0.31 0.75 -0.75 4.63 5.02 3dfiA1 HIS 16 HB2 0.00 -0.06 -0.10 -0.04 3.26 3.06 3dfiA1 HIS 16 HB3 -0.02 0.09 0.01 -0.04 3.20 3.24 3dfiA1 HIS 16 HD2 -0.02 0.13 -0.03 -0.04 6.97 7.01 3dfiA1 HIS 16 HE1 -1.09 -0.05 -0.05 -0.04 7.75 6.52 3dfiA1 LEU 17 H 0.10 0.27 0.06 -0.55 8.37 8.26 3dfiA1 LEU 17 HA 0.06 0.06 0.48 -0.75 4.35 4.19 3dfiA1 LEU 17 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 3dfiA1 LEU 17 HB3 0.12 0.11 0.05 -0.04 1.64 1.88 3dfiA1 LEU 17 HG 0.03 -0.07 -0.04 -0.04 1.64 1.52 3dfiA1 LEU 17 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.75 3dfiA1 LEU 17 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 3dfiA1 ASP 18 H -0.13 0.18 0.25 -0.55 8.40 8.14 3dfiA1 ASP 18 HA -1.48 0.08 0.27 -0.75 4.63 2.74 3dfiA1 ASP 18 HB2 -0.64 0.01 0.13 -0.04 2.71 2.17 3dfiA1 ASP 18 HB3 -0.76 0.27 0.53 -0.04 2.70 2.69 3dfiA1 ASP 19 H -0.01 0.30 0.02 -0.55 8.40 8.17 3dfiA1 ASP 19 HA 0.07 0.17 0.23 -0.75 4.63 4.34 3dfiA1 ASP 19 HB2 0.13 -0.06 0.21 -0.04 2.71 2.95 3dfiA1 ASP 19 HB3 0.30 0.05 0.06 -0.04 2.70 3.07 3dfiA1 ALA 20 H 0.02 0.11 -0.03 -0.55 8.40 7.96 3dfiA1 ALA 20 HA -0.94 0.08 0.36 -0.75 4.34 3.08 3dfiA1 ALA 20 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 3dfiA1 VAL 21 H -0.07 0.09 -0.27 -0.55 8.24 7.44 3dfiA1 VAL 21 HA -0.03 0.06 0.30 -0.75 4.13 3.70 3dfiA1 VAL 21 HB 0.11 0.04 0.03 -0.04 2.12 2.26 3dfiA1 VAL 21 HG13 0.19 0.03 -0.22 -0.04 0.97 0.93 3dfiA1 VAL 21 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 3dfiA1 LEU 22 H -0.13 0.44 -0.18 -0.55 8.37 7.95 3dfiA1 LEU 22 HA -0.03 0.05 0.29 -0.75 4.35 3.90 3dfiA1 LEU 22 HB2 -0.09 0.03 0.12 -0.04 1.64 1.67 3dfiA1 LEU 22 HB3 -0.10 0.01 -0.12 -0.04 1.64 1.39 3dfiA1 LEU 22 HG -0.16 0.03 0.03 -0.04 1.64 1.50 3dfiA1 LEU 22 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 3dfiA1 LEU 22 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 3dfiA1 SER 23 H -0.32 0.27 -0.26 -0.55 8.46 7.61 3dfiA1 SER 23 HA -0.13 0.18 0.79 -0.75 4.49 4.58 3dfiA1 SER 23 HB2 -1.42 -0.02 0.03 -0.04 3.95 2.50 3dfiA1 SER 23 HB3 -0.43 0.13 -0.06 -0.04 3.93 3.53 3dfiA1 VAL 24 H -0.51 0.68 0.14 -0.55 8.24 7.99 3dfiA1 VAL 24 HA -0.14 0.18 0.81 -0.75 4.13 4.23 3dfiA1 VAL 24 HB -0.27 0.03 -0.14 -0.04 2.12 1.70 3dfiA1 VAL 24 HG13 -0.66 -0.01 -0.08 -0.04 0.97 0.18 3dfiA1 VAL 24 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 3dfiA1 GLY 25 H -0.09 0.39 -0.10 -0.55 8.43 8.08 3dfiA1 GLY 25 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 3dfiA1 GLY 25 HA3 0.02 0.24 0.37 -0.51 4.01 4.13 3dfiA1 ALA 26 H 0.08 0.16 -0.23 -0.55 8.40 7.86 3dfiA1 ALA 26 HA 0.02 0.19 0.48 -0.75 4.34 4.28 3dfiA1 ALA 26 HB3 0.13 0.01 -0.16 -0.04 1.41 1.35 3dfiA1 SER 27 H 0.02 0.14 -0.28 -0.55 8.46 7.80 3dfiA1 SER 27 HA 0.02 0.07 0.37 -0.75 4.49 4.20 3dfiA1 SER 27 HB2 -0.00 0.08 0.03 -0.04 3.95 4.02 3dfiA1 SER 27 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 3dfiA1 LEU 28 H -0.00 0.53 -0.22 -0.55 8.37 8.12 3dfiA1 LEU 28 HA 0.02 0.07 0.39 -0.75 4.35 4.08 3dfiA1 LEU 28 HB2 0.01 0.08 0.02 -0.04 1.64 1.71 3dfiA1 LEU 28 HB3 0.02 0.02 -0.12 -0.04 1.64 1.52 3dfiA1 LEU 28 HG -0.03 0.15 -0.17 -0.04 1.64 1.55 3dfiA1 LEU 28 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.60 3dfiA1 LEU 28 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 3dfiA1 ALA 29 H 0.02 0.57 -0.04 -0.55 8.40 8.40 3dfiA1 ALA 29 HA 0.02 0.24 0.51 -0.75 4.34 4.35 3dfiA1 ALA 29 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 3dfiA1 GLN 30 H 0.02 0.59 -0.23 -0.55 8.47 8.30 3dfiA1 GLN 30 HA 0.01 -0.05 0.45 -0.75 4.36 4.02 3dfiA1 GLN 30 HB2 0.03 -0.07 0.11 -0.04 2.15 2.18 3dfiA1 GLN 30 HB3 0.02 0.12 0.08 -0.04 2.02 2.21 3dfiA1 GLN 30 HG2 0.03 0.11 0.02 -0.04 2.40 2.52 3dfiA1 GLN 30 HG3 0.02 0.04 -0.12 -0.04 2.39 2.30 3dfiA1 GLN 30 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 3dfiA1 GLN 30 HE22 0.02 0.08 0.02 -0.04 7.69 7.76 3dfiA1 ALA 31 H 0.02 0.51 -0.27 -0.55 8.40 8.11 3dfiA1 ALA 31 HA 0.02 0.00 0.47 -0.75 4.34 4.08 3dfiA1 ALA 31 HB3 0.03 0.05 0.04 -0.04 1.41 1.48 3dfiA1 GLU 32 H 0.02 0.49 -0.19 -0.55 8.60 8.37 3dfiA1 GLU 32 HA 0.01 0.24 0.44 -0.75 4.29 4.22 3dfiA1 GLU 32 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 3dfiA1 GLU 32 HB3 0.01 0.07 0.16 -0.04 1.99 2.19 3dfiA1 GLU 32 HG2 0.01 0.03 0.13 -0.04 2.34 2.46 3dfiA1 GLU 32 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 3dfiA1 GLN 33 H 0.01 0.57 -0.06 -0.55 8.47 8.44 3dfiA1 GLN 33 HA 0.01 0.03 0.47 -0.75 4.36 4.11 3dfiA1 GLN 33 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 3dfiA1 GLN 33 HB3 0.00 -0.09 0.03 -0.04 2.02 1.92 3dfiA1 GLN 33 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 3dfiA1 GLN 33 HG3 0.00 0.18 0.05 -0.04 2.39 2.58 3dfiA1 GLN 33 HE21 -0.00 -0.28 -0.05 -0.04 6.97 6.59 3dfiA1 GLN 33 HE22 0.00 0.09 -0.01 -0.04 7.69 7.73 3dfiA1 ASP 34 H 0.01 0.38 -0.45 -0.55 8.40 7.79 3dfiA1 ASP 34 HA 0.01 0.01 0.57 -0.75 4.63 4.47 3dfiA1 ASP 34 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 3dfiA1 ASP 34 HB3 0.01 -0.09 0.11 -0.04 2.70 2.70 3dfiA1 GLY 35 H 0.01 0.35 -0.42 -0.55 8.43 7.83 3dfiA1 GLY 35 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 3dfiA1 GLY 35 HA3 0.01 0.04 0.66 -0.51 4.01 4.20 3dfiA1 GLY 36 H 0.01 0.44 0.07 -0.55 8.43 8.40 3dfiA1 GLY 36 HA2 0.01 0.08 0.66 -0.51 4.01 4.25 3dfiA1 GLY 36 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 3dfiA1 LYS 37 H 0.02 0.71 0.33 -0.55 8.42 8.92 3dfiA1 LYS 37 HA 0.01 0.15 0.98 -0.75 4.32 4.71 3dfiA1 LYS 37 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 3dfiA1 LYS 37 HB3 0.01 -0.01 0.25 -0.04 1.79 1.99 3dfiA1 LYS 37 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.20 3dfiA1 LYS 37 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 3dfiA1 LYS 37 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3dfiA1 LYS 37 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 3dfiA1 LYS 37 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3dfiA1 LYS 37 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3dfiA1 VAL 38 H 0.02 0.27 0.20 -0.55 8.24 8.19 3dfiA1 VAL 38 HA 0.04 0.25 1.05 -0.75 4.13 4.72 3dfiA1 VAL 38 HB 0.03 0.03 0.03 -0.04 2.12 2.17 3dfiA1 VAL 38 HG13 0.05 -0.04 -0.20 -0.04 0.97 0.74 3dfiA1 VAL 38 HG23 0.03 0.04 -0.23 -0.04 0.95 0.75 3dfiA1 THR 39 H 0.05 0.75 0.34 -0.55 8.28 8.87 3dfiA1 THR 39 HA 0.05 0.17 0.72 -0.75 4.39 4.58 3dfiA1 THR 39 HB 0.04 0.03 0.07 -0.04 4.32 4.42 3dfiA1 THR 39 HG23 0.05 -0.04 -0.37 -0.04 1.22 0.82 3dfiA1 VAL 40 H 0.10 0.74 0.13 -0.55 8.24 8.66 3dfiA1 VAL 40 HA 0.16 0.24 1.08 -0.75 4.13 4.85 3dfiA1 VAL 40 HB 0.13 0.06 0.11 -0.04 2.12 2.38 3dfiA1 VAL 40 HG13 0.14 -0.05 -0.21 -0.04 0.97 0.81 3dfiA1 VAL 40 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.79 3dfiA1 PHE 41 H 0.27 0.76 0.30 -0.55 8.34 9.11 3dfiA1 PHE 41 HA 0.09 0.24 0.87 -0.75 4.62 5.06 3dfiA1 PHE 41 HB2 0.04 0.04 -0.06 -0.04 3.15 3.13 3dfiA1 PHE 41 HB3 0.06 0.03 0.10 -0.04 3.06 3.21 3dfiA1 PHE 41 HD2 0.04 -0.04 -0.18 -0.04 7.28 7.06 3dfiA1 PHE 41 HE2 0.04 -0.01 -0.24 -0.04 7.38 7.12 3dfiA1 PHE 41 HZ 0.09 -0.08 -0.10 -0.04 7.32 7.19 3dfiA1 THR 42 H -0.15 0.61 0.29 -0.55 8.28 8.47 3dfiA1 THR 42 HA -0.11 0.30 0.92 -0.75 4.39 4.74 3dfiA1 THR 42 HB 0.06 0.03 0.04 -0.04 4.32 4.40 3dfiA1 THR 42 HG23 0.03 -0.04 -0.60 -0.04 1.22 0.57 3dfiA1 VAL 43 H -0.18 0.57 0.21 -0.55 8.24 8.30 3dfiA1 VAL 43 HA -0.39 0.03 0.33 -0.75 4.13 3.35 3dfiA1 VAL 43 HB -0.22 0.02 0.24 -0.04 2.12 2.12 3dfiA1 VAL 43 HG13 -0.82 -0.02 -0.09 -0.04 0.97 0.00 3dfiA1 VAL 43 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 3dfiA1 PHE 44 H 0.09 0.63 0.12 -0.55 8.34 8.63 3dfiA1 PHE 44 HA 0.15 0.23 0.49 -0.75 4.62 4.73 3dfiA1 PHE 44 HB2 0.10 0.02 0.16 -0.04 3.15 3.39 3dfiA1 PHE 44 HB3 0.18 -0.09 -0.04 -0.04 3.06 3.06 3dfiA1 PHE 44 HD2 -0.02 0.14 -0.33 -0.04 7.28 7.03 3dfiA1 PHE 44 HE2 -0.04 0.09 -0.03 -0.04 7.38 7.36 3dfiA1 PHE 44 HZ -0.09 0.02 -0.05 -0.04 7.32 7.15 3dfiA1 ALA 45 H 0.02 0.40 -0.22 -0.55 8.40 8.05 3dfiA1 ALA 45 HA 0.03 0.07 0.82 -0.75 4.34 4.52 3dfiA1 ALA 45 HB3 -0.10 -0.03 0.02 -0.04 1.41 1.26 3dfiA1 GLY 46 H 0.10 0.37 -0.15 -0.55 8.43 8.19 3dfiA1 GLY 46 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 3dfiA1 GLY 46 HA3 0.03 0.10 -0.11 -0.51 4.01 3.52 3dfiA1 SER 47 H -0.01 0.14 0.12 -0.55 8.46 8.16 3dfiA1 SER 47 HA -0.02 0.05 0.50 -0.75 4.49 4.27 3dfiA1 SER 47 HB2 -0.01 0.01 0.12 -0.04 3.95 4.02 3dfiA1 SER 47 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 3dfiA1 ALA 48 H -0.05 0.18 0.09 -0.55 8.40 8.07 3dfiA1 ALA 48 HA -0.05 0.08 0.36 -0.75 4.34 3.98 3dfiA1 ALA 48 HB3 -0.24 0.03 0.06 -0.04 1.41 1.22 3dfiA1 ALA 49 H -0.06 0.15 0.07 -0.55 8.40 8.01 3dfiA1 ALA 49 HA -0.01 0.04 0.78 -0.75 4.34 4.39 3dfiA1 ALA 49 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3dfiA1 PRO 50 HA -1.02 -0.01 0.33 -0.51 4.44 3.23 3dfiA1 PRO 50 HB2 -0.11 0.00 -0.06 -0.04 2.28 2.08 3dfiA1 PRO 50 HB3 -0.12 0.15 0.12 -0.04 2.02 2.13 3dfiA1 PRO 50 HG2 0.00 0.21 -0.17 -0.04 2.03 2.04 3dfiA1 PRO 50 HG3 0.10 0.16 -0.33 -0.04 2.03 1.91 3dfiA1 PRO 50 HD2 -0.07 0.10 0.16 -0.04 3.68 3.82 3dfiA1 PRO 50 HD3 -0.01 -0.03 0.17 -0.04 3.65 3.74 3dfiA1 PRO 51 HA -0.20 0.04 0.39 -0.51 4.44 4.17 3dfiA1 PRO 51 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.27 3dfiA1 PRO 51 HB3 -0.04 0.00 0.08 -0.04 2.02 2.03 3dfiA1 PRO 51 HG2 -0.04 0.01 0.06 -0.04 2.03 2.02 3dfiA1 PRO 51 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 3dfiA1 PRO 51 HD2 -0.10 0.06 0.10 -0.04 3.68 3.71 3dfiA1 PRO 51 HD3 -0.08 0.15 0.55 -0.04 3.65 4.23 3dfiA1 TYR 52 H 0.08 0.13 0.15 -0.55 8.29 8.10 3dfiA1 TYR 52 HA 0.08 0.25 0.88 -0.75 4.56 5.02 3dfiA1 TYR 52 HB2 0.10 0.00 -0.01 -0.04 3.06 3.11 3dfiA1 TYR 52 HB3 0.10 -0.10 0.09 -0.04 2.98 3.03 3dfiA1 TYR 52 HD2 0.21 0.02 -0.03 -0.04 7.15 7.30 3dfiA1 TYR 52 HE2 -0.01 0.19 -0.12 -0.04 6.85 6.87 3dfiA1 SER 53 H 0.21 0.13 0.18 -0.55 8.46 8.43 3dfiA1 SER 53 HA 0.06 0.24 0.70 -0.75 4.49 4.73 3dfiA1 SER 53 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 3dfiA1 SER 53 HB3 0.08 0.13 0.15 -0.04 3.93 4.25 3dfiA1 PRO 54 HA -0.00 0.10 0.49 -0.51 4.44 4.52 3dfiA1 PRO 54 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 3dfiA1 PRO 54 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 3dfiA1 PRO 54 HG2 0.00 0.08 0.11 -0.04 2.03 2.18 3dfiA1 PRO 54 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3dfiA1 PRO 54 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 3dfiA1 PRO 54 HD3 0.03 0.24 0.26 -0.04 3.65 4.14 3dfiA1 ALA 55 H -0.01 0.15 -0.18 -0.55 8.40 7.82 3dfiA1 ALA 55 HA -0.03 0.11 0.42 -0.75 4.34 4.08 3dfiA1 ALA 55 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 3dfiA1 ALA 56 H -0.07 0.19 -0.32 -0.55 8.40 7.65 3dfiA1 ALA 56 HA -0.39 0.10 0.68 -0.75 4.34 3.98 3dfiA1 ALA 56 HB3 -0.18 0.04 0.08 -0.04 1.41 1.31 3dfiA1 GLU 57 H -0.10 0.59 0.00 -0.55 8.60 8.54 3dfiA1 GLU 57 HA -0.09 0.04 0.42 -0.75 4.29 3.90 3dfiA1 GLU 57 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 3dfiA1 GLU 57 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 3dfiA1 GLU 57 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 3dfiA1 GLU 57 HG3 0.06 -0.02 0.08 -0.04 2.34 2.41 3dfiA1 ARG 58 H -0.14 0.29 -0.46 -0.55 8.46 7.60 3dfiA1 ARG 58 HA -0.13 0.07 0.42 -0.75 4.34 3.94 3dfiA1 ARG 58 HB2 -0.10 0.14 0.11 -0.04 1.90 2.01 3dfiA1 ARG 58 HB3 -0.16 0.06 0.03 -0.04 1.80 1.69 3dfiA1 ARG 58 HG2 -0.14 -0.01 0.05 -0.04 1.67 1.53 3dfiA1 ARG 58 HG3 -0.11 -0.01 -0.00 -0.04 1.67 1.51 3dfiA1 ARG 58 HD2 -0.23 0.00 -0.05 -0.04 3.22 2.90 3dfiA1 ARG 58 HD3 -0.31 -0.00 -0.13 -0.04 3.22 2.74 3dfiA1 PHE 59 H -0.15 0.22 -0.19 -0.55 8.34 7.67 3dfiA1 PHE 59 HA -0.56 0.08 0.48 -0.75 4.62 3.87 3dfiA1 PHE 59 HB2 -0.64 0.08 0.19 -0.04 3.15 2.74 3dfiA1 PHE 59 HB3 -1.17 -0.03 -0.06 -0.04 3.06 1.76 3dfiA1 PHE 59 HD2 -0.37 0.13 0.07 -0.04 7.28 7.07 3dfiA1 PHE 59 HE2 -0.08 -0.01 0.00 -0.04 7.38 7.26 3dfiA1 PHE 59 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 3dfiA1 HIS 60 H -0.39 0.46 -0.24 -0.55 8.41 7.68 3dfiA1 HIS 60 HA -0.26 0.01 0.44 -0.75 4.63 4.07 3dfiA1 HIS 60 HB2 -0.10 0.06 0.08 -0.04 3.26 3.27 3dfiA1 HIS 60 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.06 3dfiA1 HIS 60 HD2 -0.42 -0.06 -0.15 -0.04 6.97 6.29 3dfiA1 HIS 60 HE1 -1.92 -0.01 -0.08 -0.04 7.75 5.70 3dfiA1 ALA 61 H -0.06 0.60 -0.06 -0.55 8.40 8.33 3dfiA1 ALA 61 HA 0.03 0.14 0.47 -0.75 4.34 4.23 3dfiA1 ALA 61 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 3dfiA1 ARG 62 H -0.22 0.35 -0.37 -0.55 8.46 7.67 3dfiA1 ARG 62 HA -0.05 0.06 0.52 -0.75 4.34 4.11 3dfiA1 ARG 62 HB2 -0.34 0.12 0.16 -0.04 1.90 1.80 3dfiA1 ARG 62 HB3 -0.27 0.02 -0.04 -0.04 1.80 1.46 3dfiA1 ARG 62 HG2 -0.06 0.03 0.08 -0.04 1.67 1.68 3dfiA1 ARG 62 HG3 -0.14 -0.03 0.05 -0.04 1.67 1.51 3dfiA1 ARG 62 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 3dfiA1 ARG 62 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.97 3dfiA1 TRP 63 H -0.02 0.32 -0.28 -0.55 7.97 7.44 3dfiA1 TRP 63 HA 0.03 0.22 0.81 -0.75 4.62 4.92 3dfiA1 TRP 63 HB2 0.07 0.04 0.16 -0.04 3.23 3.45 3dfiA1 TRP 63 HB3 0.04 -0.16 0.17 -0.04 3.23 3.24 3dfiA1 TRP 63 HD1 0.04 0.14 -0.15 -0.04 7.22 7.20 3dfiA1 TRP 63 HE1 0.11 -0.07 -0.05 -0.04 10.20 10.15 3dfiA1 TRP 63 HE3 0.06 -0.01 -0.04 -0.04 7.59 7.56 3dfiA1 TRP 63 HZ2 0.11 -0.06 -0.05 -0.04 7.44 7.40 3dfiA1 TRP 63 HZ3 0.13 -0.05 -0.10 -0.04 7.13 7.07 3dfiA1 TRP 63 HH2 -0.04 -0.09 -0.06 -0.04 7.19 6.95 3dfiA1 GLY 64 H 0.13 0.32 -0.37 -0.55 8.43 7.96 3dfiA1 GLY 64 HA2 0.08 0.06 0.27 -0.51 4.01 3.91 3dfiA1 GLY 64 HA3 0.10 0.08 0.59 -0.51 4.01 4.28 3dfiA1 LEU 65 H 0.15 0.40 -0.05 -0.55 8.37 8.33 3dfiA1 LEU 65 HA 0.09 0.10 0.65 -0.75 4.35 4.43 3dfiA1 LEU 65 HB2 0.13 -0.05 -0.09 -0.04 1.64 1.59 3dfiA1 LEU 65 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.62 3dfiA1 LEU 65 HG 0.27 0.06 -0.19 -0.04 1.64 1.75 3dfiA1 LEU 65 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.95 3dfiA1 LEU 65 HD23 0.09 0.01 -0.15 -0.04 0.89 0.79 3dfiA1 SER 66 H 0.07 0.07 0.13 -0.55 8.46 8.19 3dfiA1 SER 66 HA 0.07 0.21 0.61 -0.75 4.49 4.62 3dfiA1 PRO 67 HA 0.18 0.07 0.35 -0.51 4.44 4.53 3dfiA1 PRO 67 HB2 0.06 0.01 0.04 -0.04 2.28 2.36 3dfiA1 PRO 67 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 3dfiA1 PRO 67 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 3dfiA1 PRO 67 HG3 0.07 0.06 0.11 -0.04 2.03 2.22 3dfiA1 PRO 67 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 3dfiA1 PRO 67 HD3 0.06 0.20 0.23 -0.04 3.65 4.10 3dfiA1 THR 68 H 0.07 0.07 -0.25 -0.55 8.28 7.62 3dfiA1 THR 68 HA 0.05 0.16 0.60 -0.75 4.39 4.44 3dfiA1 THR 68 HB 0.03 0.02 0.13 -0.04 4.32 4.45 3dfiA1 THR 68 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.18 3dfiA1 GLU 69 H 0.11 0.45 -0.27 -0.55 8.60 8.34 3dfiA1 GLU 69 HA 0.06 0.08 0.68 -0.75 4.29 4.36 3dfiA1 GLU 69 HB2 0.07 0.07 0.06 -0.04 2.09 2.26 3dfiA1 GLU 69 HB3 0.06 0.01 -0.07 -0.04 1.99 1.95 3dfiA1 GLU 69 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 3dfiA1 GLU 69 HG3 0.06 -0.09 -0.03 -0.04 2.34 2.23 3dfiA1 ASP 70 H 0.06 0.15 0.17 -0.55 8.40 8.24 3dfiA1 ASP 70 HA 0.19 0.13 0.63 -0.75 4.63 4.83 3dfiA1 ASP 70 HB2 0.04 0.10 0.19 -0.04 2.71 3.00 3dfiA1 ASP 70 HB3 0.04 -0.05 0.24 -0.04 2.70 2.89 3dfiA1 ALA 71 H 0.10 0.29 0.20 -0.55 8.40 8.44 3dfiA1 ALA 71 HA -0.01 0.05 0.38 -0.75 4.34 4.02 3dfiA1 ALA 71 HB3 -0.33 0.03 0.04 -0.04 1.41 1.11 3dfiA1 PRO 72 HA 0.06 0.03 0.52 -0.51 4.44 4.55 3dfiA1 PRO 72 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 3dfiA1 PRO 72 HB3 0.04 0.23 0.07 -0.04 2.02 2.31 3dfiA1 PRO 72 HG2 -0.16 0.02 0.15 -0.04 2.03 2.01 3dfiA1 PRO 72 HG3 -0.04 -0.02 0.07 -0.04 2.03 1.99 3dfiA1 PRO 72 HD2 0.08 0.18 0.17 -0.04 3.68 4.07 3dfiA1 PRO 72 HD3 0.02 0.07 0.20 -0.04 3.65 3.89 3dfiA1 LEU 73 H 0.02 0.12 -0.35 -0.55 8.37 7.61 3dfiA1 LEU 73 HA -0.01 0.07 0.45 -0.75 4.35 4.11 3dfiA1 LEU 73 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 3dfiA1 LEU 73 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 3dfiA1 LEU 73 HG 0.01 0.01 -0.24 -0.04 1.64 1.38 3dfiA1 LEU 73 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3dfiA1 LEU 73 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 3dfiA1 ARG 74 H 0.01 0.57 0.02 -0.55 8.46 8.51 3dfiA1 ARG 74 HA -0.00 0.01 0.50 -0.75 4.34 4.10 3dfiA1 ARG 74 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 3dfiA1 ARG 74 HB3 0.01 0.12 0.18 -0.04 1.80 2.07 3dfiA1 ARG 74 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 3dfiA1 ARG 74 HG3 -0.01 -0.06 -0.12 -0.04 1.67 1.43 3dfiA1 ARG 74 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 3dfiA1 ARG 74 HD3 0.02 0.03 0.00 -0.04 3.22 3.22 3dfiA1 ARG 75 H -0.02 0.58 -0.20 -0.55 8.46 8.27 3dfiA1 ARG 75 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 3dfiA1 ARG 75 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 3dfiA1 ARG 75 HB3 -0.06 -0.08 0.10 -0.04 1.80 1.73 3dfiA1 ARG 75 HG2 -0.23 -0.08 0.03 -0.04 1.67 1.35 3dfiA1 ARG 75 HG3 -0.09 0.19 0.03 -0.04 1.67 1.76 3dfiA1 ARG 75 HD2 -0.79 -0.00 -0.04 -0.04 3.22 2.35 3dfiA1 ARG 75 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3dfiA1 ARG 76 H -0.06 0.67 0.01 -0.55 8.46 8.52 3dfiA1 ARG 76 HA -0.26 -0.04 0.52 -0.75 4.34 3.81 3dfiA1 ARG 76 HB2 -0.07 0.08 0.21 -0.04 1.90 2.09 3dfiA1 ARG 76 HB3 -0.08 -0.05 0.04 -0.04 1.80 1.67 3dfiA1 ARG 76 HG2 -0.67 -0.11 0.07 -0.04 1.67 0.92 3dfiA1 ARG 76 HG3 -0.16 0.14 0.06 -0.04 1.67 1.66 3dfiA1 ARG 76 HD2 -0.00 -0.08 0.00 -0.04 3.22 3.10 3dfiA1 ARG 76 HD3 -0.09 0.36 0.03 -0.04 3.22 3.48 3dfiA1 ASN 77 H -0.04 0.63 -0.13 -0.55 8.53 8.45 3dfiA1 ASN 77 HA -0.06 0.01 0.53 -0.75 4.76 4.49 3dfiA1 ASN 77 HB2 -0.03 0.17 0.20 -0.04 2.88 3.18 3dfiA1 ASN 77 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 3dfiA1 ASN 77 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 3dfiA1 ASN 77 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.60 3dfiA1 GLU 78 H -0.06 0.53 -0.03 -0.55 8.60 8.50 3dfiA1 GLU 78 HA -0.15 0.08 0.56 -0.75 4.29 4.03 3dfiA1 GLU 78 HB2 -0.02 0.08 0.20 -0.04 2.09 2.31 3dfiA1 GLU 78 HB3 -0.21 -0.08 -0.11 -0.04 1.99 1.55 3dfiA1 GLU 78 HG2 -0.04 0.13 0.19 -0.04 2.34 2.59 3dfiA1 GLU 78 HG3 -0.04 0.24 0.10 -0.04 2.34 2.60 3dfiA1 ASP 79 H -0.03 0.58 -0.16 -0.55 8.40 8.24 3dfiA1 ASP 79 HA -0.04 -0.06 0.37 -0.75 4.63 4.15 3dfiA1 ASP 79 HB2 0.20 -0.00 0.11 -0.04 2.71 2.98 3dfiA1 ASP 79 HB3 0.14 0.19 0.17 -0.04 2.70 3.15 3dfiA1 ILE 80 H -0.09 0.54 -0.13 -0.55 8.25 8.02 3dfiA1 ILE 80 HA -0.26 -0.01 0.41 -0.75 4.18 3.58 3dfiA1 ILE 80 HB -0.16 0.09 0.19 -0.04 1.89 1.96 3dfiA1 ILE 80 HG12 -1.44 -0.04 0.02 -0.04 1.49 -0.01 3dfiA1 ILE 80 HG13 -0.22 0.05 0.07 -0.04 1.21 1.08 3dfiA1 ILE 80 HG23 -0.16 -0.00 -0.08 -0.04 0.93 0.64 3dfiA1 ILE 80 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 3dfiA1 ALA 81 H -0.22 0.52 -0.12 -0.55 8.40 8.03 3dfiA1 ALA 81 HA -0.30 0.00 0.39 -0.75 4.34 3.69 3dfiA1 ALA 81 HB3 -0.69 0.02 0.14 -0.04 1.41 0.83 3dfiA1 ALA 82 H -0.34 0.58 -0.09 -0.55 8.40 8.00 3dfiA1 ALA 82 HA -0.01 0.04 0.53 -0.75 4.34 4.13 3dfiA1 ALA 82 HB3 -0.27 -0.02 0.08 -0.04 1.41 1.15 3dfiA1 LEU 83 H -0.04 0.65 -0.05 -0.55 8.37 8.39 3dfiA1 LEU 83 HA 0.05 -0.06 0.31 -0.75 4.35 3.89 3dfiA1 LEU 83 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 3dfiA1 LEU 83 HB3 0.08 0.14 -0.14 -0.04 1.64 1.67 3dfiA1 LEU 83 HG 0.12 0.04 0.04 -0.04 1.64 1.80 3dfiA1 LEU 83 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.97 3dfiA1 LEU 83 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.81 3dfiA1 ASP 84 H -0.03 0.60 -0.03 -0.55 8.40 8.39 3dfiA1 ASP 84 HA 0.01 0.04 0.51 -0.75 4.63 4.44 3dfiA1 ASP 84 HB2 -0.08 0.18 0.14 -0.04 2.71 2.91 3dfiA1 ASP 84 HB3 -0.03 -0.07 -0.03 -0.04 2.70 2.53 3dfiA1 GLN 85 H -0.03 0.43 -0.32 -0.55 8.47 8.01 3dfiA1 GLN 85 HA 0.01 0.04 0.55 -0.75 4.36 4.21 3dfiA1 GLN 85 HB2 0.04 0.12 0.14 -0.04 2.15 2.42 3dfiA1 GLN 85 HB3 0.06 0.03 0.06 -0.04 2.02 2.12 3dfiA1 GLN 85 HG2 0.04 -0.02 0.06 -0.04 2.40 2.43 3dfiA1 GLN 85 HG3 0.09 -0.03 -0.05 -0.04 2.39 2.35 3dfiA1 GLN 85 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 3dfiA1 GLN 85 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3dfiA1 LEU 86 H 0.02 0.35 -0.20 -0.55 8.37 7.99 3dfiA1 LEU 86 HA 0.02 0.09 0.69 -0.75 4.35 4.39 3dfiA1 LEU 86 HB2 0.04 0.06 0.07 -0.04 1.64 1.76 3dfiA1 LEU 86 HB3 0.03 -0.07 0.04 -0.04 1.64 1.59 3dfiA1 LEU 86 HG 0.05 0.14 -0.03 -0.04 1.64 1.77 3dfiA1 LEU 86 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.86 3dfiA1 LEU 86 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 3dfiA1 GLY 87 H 0.02 0.27 -0.49 -0.55 8.43 7.68 3dfiA1 GLY 87 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 3dfiA1 GLY 87 HA3 0.01 0.03 0.50 -0.51 4.01 4.04 3dfiA1 ALA 88 H 0.03 0.47 -0.11 -0.55 8.40 8.25 3dfiA1 ALA 88 HA 0.03 0.20 0.78 -0.75 4.34 4.60 3dfiA1 ALA 88 HB3 0.05 -0.04 -0.13 -0.04 1.41 1.25 3dfiA1 GLY 89 H 0.02 0.67 0.35 -0.55 8.43 8.93 3dfiA1 GLY 89 HA2 -0.00 0.04 0.61 -0.51 4.01 4.15 3dfiA1 GLY 89 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 3dfiA1 HIS 90 H -0.26 0.18 0.19 -0.55 8.41 7.97 3dfiA1 HIS 90 HA 0.01 0.26 0.90 -0.75 4.63 5.04 3dfiA1 HIS 90 HB2 -0.21 -0.04 -0.02 -0.04 3.26 2.94 3dfiA1 HIS 90 HB3 -0.03 0.03 -0.04 -0.04 3.20 3.12 3dfiA1 HIS 90 HD2 -0.04 0.08 0.05 -0.04 6.97 7.01 3dfiA1 HIS 90 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.58 3dfiA1 ARG 91 H 0.10 0.59 0.30 -0.55 8.46 8.90 3dfiA1 ARG 91 HA -0.05 0.10 0.53 -0.75 4.34 4.17 3dfiA1 ARG 91 HB2 0.10 0.02 -0.23 -0.04 1.90 1.75 3dfiA1 ARG 91 HB3 0.45 -0.08 -0.02 -0.04 1.80 2.12 3dfiA1 ARG 91 HG2 0.09 -0.01 -0.04 -0.04 1.67 1.67 3dfiA1 ARG 91 HG3 0.06 -0.04 0.11 -0.04 1.67 1.75 3dfiA1 ARG 91 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 3dfiA1 ARG 91 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3dfiA1 HIS 92 H 0.10 0.21 0.08 -0.55 8.41 8.26 3dfiA1 HIS 92 HA -0.03 0.07 1.06 -0.75 4.63 4.98 3dfiA1 HIS 92 HB2 0.09 -0.01 0.12 -0.04 3.26 3.43 3dfiA1 HIS 92 HB3 0.04 0.16 0.04 -0.04 3.20 3.39 3dfiA1 HIS 92 HD2 0.05 0.03 -0.11 -0.04 6.97 6.91 3dfiA1 HIS 92 HE1 -0.12 0.13 0.02 -0.04 7.75 7.74 3dfiA1 GLY 93 H -0.18 0.55 0.26 -0.55 8.43 8.51 3dfiA1 GLY 93 HA2 0.18 0.07 0.49 -0.51 4.01 4.23 3dfiA1 GLY 93 HA3 -0.16 0.07 0.43 -0.51 4.01 3.85 3dfiA1 ARG 94 H -0.12 0.12 0.18 -0.55 8.46 8.09 3dfiA1 ARG 94 HA -0.08 0.17 0.41 -0.75 4.34 4.08 3dfiA1 ARG 94 HB2 -0.21 -0.00 0.13 -0.04 1.90 1.78 3dfiA1 ARG 94 HB3 -0.15 0.05 0.07 -0.04 1.80 1.73 3dfiA1 ARG 94 HG2 -0.77 -0.04 0.07 -0.04 1.67 0.89 3dfiA1 ARG 94 HG3 -0.95 -0.02 -0.17 -0.04 1.67 0.49 3dfiA1 ARG 94 HD2 -0.25 0.00 0.00 -0.04 3.22 2.93 3dfiA1 ARG 94 HD3 -0.17 0.03 0.02 -0.04 3.22 3.06 3dfiA1 PHE 95 H -0.01 0.32 -0.05 -0.55 8.34 8.06 3dfiA1 PHE 95 HA -0.01 0.13 0.44 -0.75 4.62 4.43 3dfiA1 PHE 95 HB2 -0.68 0.05 -0.14 -0.04 3.15 2.34 3dfiA1 PHE 95 HB3 -0.30 0.01 -0.06 -0.04 3.06 2.67 3dfiA1 PHE 95 HD2 -0.13 0.05 0.03 -0.04 7.28 7.18 3dfiA1 PHE 95 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 3dfiA1 PHE 95 HZ -0.02 0.15 -0.36 -0.04 7.32 7.05 3dfiA1 LEU 96 H 0.31 0.17 0.12 -0.55 8.37 8.42 3dfiA1 LEU 96 HA 0.29 0.12 0.53 -0.75 4.35 4.53 3dfiA1 LEU 96 HB2 0.23 -0.01 0.01 -0.04 1.64 1.82 3dfiA1 LEU 96 HB3 0.29 0.01 -0.13 -0.04 1.64 1.78 3dfiA1 LEU 96 HG 0.10 0.00 -0.02 -0.04 1.64 1.67 3dfiA1 LEU 96 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 3dfiA1 LEU 96 HD23 0.05 0.05 -0.29 -0.04 0.89 0.66 3dfiA1 ASP 97 H 0.44 0.20 0.08 -0.55 8.40 8.57 3dfiA1 ASP 97 HA 0.14 0.03 0.31 -0.75 4.63 4.35 3dfiA1 ASP 97 HB2 0.29 0.17 0.13 -0.04 2.71 3.26 3dfiA1 ASP 97 HB3 -0.05 -0.07 0.01 -0.04 2.70 2.56 3dfiA1 ALA 98 H -0.09 0.12 0.16 -0.55 8.40 8.04 3dfiA1 ALA 98 HA -0.02 0.14 0.36 -0.75 4.34 4.06 3dfiA1 ALA 98 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 3dfiA1 ILE 99 H -0.28 -0.01 -0.55 -0.55 8.25 6.86 3dfiA1 ILE 99 HA -0.32 0.11 0.27 -0.75 4.18 3.49 3dfiA1 ILE 99 HB -0.79 0.06 0.05 -0.04 1.89 1.16 3dfiA1 ILE 99 HG12 -0.54 -0.13 -0.08 -0.04 1.49 0.70 3dfiA1 ILE 99 HG13 -1.43 0.08 -0.26 -0.04 1.21 -0.45 3dfiA1 ILE 99 HG23 -0.95 -0.00 -0.01 -0.04 0.93 -0.07 3dfiA1 ILE 99 HD13 -0.53 0.02 -0.05 -0.04 0.88 0.28 3dfiA1 TYR 100 H -0.09 0.66 -0.28 -0.55 8.29 8.03 3dfiA1 TYR 100 HA 0.02 0.12 0.82 -0.75 4.56 4.76 3dfiA1 TYR 100 HB2 0.09 0.03 -0.05 -0.04 3.06 3.09 3dfiA1 TYR 100 HB3 0.10 0.03 0.13 -0.04 2.98 3.20 3dfiA1 TYR 100 HD2 0.11 -0.05 -0.03 -0.04 7.15 7.14 3dfiA1 TYR 100 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 3dfiA1 ARG 101 H 0.01 0.30 -0.37 -0.55 8.46 7.85 3dfiA1 ARG 101 HA 0.07 0.16 0.44 -0.75 4.34 4.26 3dfiA1 ARG 101 HB2 0.08 -0.03 0.04 -0.04 1.90 1.95 3dfiA1 ARG 101 HB3 0.12 0.06 -0.11 -0.04 1.80 1.83 3dfiA1 ARG 101 HG2 0.14 0.12 -0.40 -0.04 1.67 1.50 3dfiA1 ARG 101 HG3 0.06 0.02 0.00 -0.04 1.67 1.70 3dfiA1 ARG 101 HD2 0.17 -0.04 -0.05 -0.04 3.22 3.26 3dfiA1 ARG 101 HD3 0.24 0.36 -0.10 -0.04 3.22 3.68 3dfiA1 ASN 125 HA 0.04 0.05 0.34 -0.75 4.76 4.44 3dfiA1 ASN 126 H 0.04 0.18 0.14 -0.55 8.53 8.34 3dfiA1 ASN 126 HA 0.03 0.10 0.62 -0.75 4.76 4.75 3dfiA1 ASN 126 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 3dfiA1 ASN 126 HB3 0.04 0.00 0.15 -0.04 2.79 2.94 3dfiA1 ASN 126 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 3dfiA1 ASN 126 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 3dfiA1 HIS 127 H 0.13 0.16 0.03 -0.55 8.41 8.19 3dfiA1 HIS 127 HA -0.00 0.08 0.39 -0.75 4.63 4.34 3dfiA1 HIS 127 HB2 -0.00 0.02 0.11 -0.04 3.26 3.35 3dfiA1 HIS 127 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 3dfiA1 HIS 127 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 3dfiA1 HIS 127 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 3dfiA1 ASP 128 H 0.10 0.20 -0.28 -0.55 8.40 7.87 3dfiA1 ASP 128 HA 0.00 0.07 0.36 -0.75 4.63 4.31 3dfiA1 ASP 128 HB2 0.06 0.10 0.04 -0.04 2.71 2.87 3dfiA1 ASP 128 HB3 0.05 0.01 -0.03 -0.04 2.70 2.70 3dfiA1 LEU 129 H 0.01 0.31 -0.35 -0.55 8.37 7.79 3dfiA1 LEU 129 HA 0.01 0.05 0.45 -0.75 4.35 4.11 3dfiA1 LEU 129 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 3dfiA1 LEU 129 HB3 0.01 0.10 0.20 -0.04 1.64 1.91 3dfiA1 LEU 129 HG -0.08 -0.04 -0.21 -0.04 1.64 1.28 3dfiA1 LEU 129 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3dfiA1 LEU 129 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 3dfiA1 VAL 130 H -0.07 0.57 0.02 -0.55 8.24 8.21 3dfiA1 VAL 130 HA -0.11 0.01 0.42 -0.75 4.13 3.68 3dfiA1 VAL 130 HB -0.13 0.08 0.13 -0.04 2.12 2.15 3dfiA1 VAL 130 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 3dfiA1 VAL 130 HG23 -0.04 0.04 0.07 -0.04 0.95 0.99 3dfiA1 ALA 131 H -0.20 0.53 -0.25 -0.55 8.40 7.93 3dfiA1 ALA 131 HA -0.12 0.03 0.38 -0.75 4.34 3.88 3dfiA1 ALA 131 HB3 -0.21 0.02 0.08 -0.04 1.41 1.26 3dfiA1 ALA 132 H -0.04 0.47 -0.15 -0.55 8.40 8.13 3dfiA1 ALA 132 HA 0.07 0.02 0.48 -0.75 4.34 4.16 3dfiA1 ALA 132 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 3dfiA1 ILE 133 H -0.20 0.69 -0.05 -0.55 8.25 8.14 3dfiA1 ILE 133 HA -0.24 -0.02 0.49 -0.75 4.18 3.66 3dfiA1 ILE 133 HB -0.24 0.12 0.13 -0.04 1.89 1.87 3dfiA1 ILE 133 HG12 -1.53 -0.08 -0.01 -0.04 1.49 -0.18 3dfiA1 ILE 133 HG13 -0.82 0.19 0.03 -0.04 1.21 0.57 3dfiA1 ILE 133 HG23 -0.18 -0.02 -0.15 -0.04 0.93 0.54 3dfiA1 ILE 133 HD13 -0.30 -0.03 -0.16 -0.04 0.88 0.34 3dfiA1 ARG 134 H -0.08 0.73 -0.04 -0.55 8.46 8.52 3dfiA1 ARG 134 HA -0.03 0.00 0.38 -0.75 4.34 3.93 3dfiA1 ARG 134 HB2 -0.06 0.00 0.18 -0.04 1.90 1.98 3dfiA1 ARG 134 HB3 -0.05 0.11 0.18 -0.04 1.80 2.00 3dfiA1 ARG 134 HG2 -0.03 -0.03 -0.26 -0.04 1.67 1.31 3dfiA1 ARG 134 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 3dfiA1 ARG 134 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 3dfiA1 ARG 134 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 3dfiA1 GLU 135 H 0.00 0.49 -0.21 -0.55 8.60 8.34 3dfiA1 GLU 135 HA -0.00 0.03 0.42 -0.75 4.29 3.98 3dfiA1 GLU 135 HB2 0.05 0.17 0.20 -0.04 2.09 2.47 3dfiA1 GLU 135 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.89 3dfiA1 GLU 135 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 3dfiA1 GLU 135 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 3dfiA1 ASP 136 H 0.09 0.41 -0.11 -0.55 8.40 8.25 3dfiA1 ASP 136 HA 0.01 0.02 0.50 -0.75 4.63 4.41 3dfiA1 ASP 136 HB2 0.28 0.14 0.18 -0.04 2.71 3.27 3dfiA1 ASP 136 HB3 0.23 -0.06 0.00 -0.04 2.70 2.82 3dfiA1 ILE 137 H 0.02 0.55 -0.13 -0.55 8.25 8.14 3dfiA1 ILE 137 HA -0.20 0.01 0.56 -0.75 4.18 3.80 3dfiA1 ILE 137 HB -0.02 0.12 0.07 -0.04 1.89 2.02 3dfiA1 ILE 137 HG12 0.15 -0.04 -0.06 -0.04 1.49 1.50 3dfiA1 ILE 137 HG13 0.13 0.05 -0.05 -0.04 1.21 1.29 3dfiA1 ILE 137 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3dfiA1 ILE 137 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 3dfiA1 GLU 138 H -0.04 0.71 -0.02 -0.55 8.60 8.71 3dfiA1 GLU 138 HA -0.04 0.05 0.51 -0.75 4.29 4.05 3dfiA1 GLU 138 HB2 -0.03 0.09 0.18 -0.04 2.09 2.30 3dfiA1 GLU 138 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 3dfiA1 GLU 138 HG2 -0.03 0.03 0.09 -0.04 2.34 2.39 3dfiA1 GLU 138 HG3 -0.03 0.18 0.09 -0.04 2.34 2.54 3dfiA1 SER 139 H -0.06 0.53 -0.14 -0.55 8.46 8.25 3dfiA1 SER 139 HA -0.05 0.01 0.39 -0.75 4.49 4.09 3dfiA1 SER 139 HB2 -0.08 0.09 0.16 -0.04 3.95 4.09 3dfiA1 SER 139 HB3 -0.06 -0.05 0.02 -0.04 3.93 3.81 3dfiA1 MET 140 H -0.20 0.48 -0.23 -0.55 8.47 7.97 3dfiA1 MET 140 HA -0.19 0.00 0.44 -0.75 4.52 4.02 3dfiA1 MET 140 HB2 -0.70 0.07 0.11 -0.04 2.15 1.58 3dfiA1 MET 140 HB3 -0.39 0.07 0.08 -0.04 2.03 1.76 3dfiA1 MET 140 HG2 -0.60 -0.07 -0.09 -0.04 2.63 1.84 3dfiA1 MET 140 HG3 -0.21 0.02 -0.10 -0.04 2.56 2.23 3dfiA1 MET 140 HE3 -0.09 0.00 -0.02 -0.04 2.10 1.95 3dfiA1 ILE 141 H -0.10 0.61 -0.13 -0.55 8.25 8.08 3dfiA1 ILE 141 HA -0.05 0.00 0.42 -0.75 4.18 3.81 3dfiA1 ILE 141 HB -0.04 0.08 0.15 -0.04 1.89 2.03 3dfiA1 ILE 141 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 3dfiA1 ILE 141 HG13 -0.06 0.11 0.02 -0.04 1.21 1.23 3dfiA1 ILE 141 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 3dfiA1 ILE 141 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 3dfiA1 ALA 142 H -0.05 0.57 -0.08 -0.55 8.40 8.30 3dfiA1 ALA 142 HA -0.03 0.04 0.40 -0.75 4.34 4.00 3dfiA1 ALA 142 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 3dfiA1 GLU 143 H -0.06 0.38 -0.32 -0.55 8.60 8.05 3dfiA1 GLU 143 HA -0.03 0.01 0.36 -0.75 4.29 3.87 3dfiA1 GLU 143 HB2 -0.06 0.07 0.11 -0.04 2.09 2.17 3dfiA1 GLU 143 HB3 -0.07 0.06 0.09 -0.04 1.99 2.03 3dfiA1 GLU 143 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 3dfiA1 GLU 143 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 3dfiA1 CYS 144 H -0.05 0.52 -0.08 -0.55 8.50 8.34 3dfiA1 CYS 144 HA -0.02 0.07 0.48 -0.75 4.58 4.35 3dfiA1 CYS 144 HB2 -0.03 0.09 0.01 -0.04 2.97 3.00 3dfiA1 CYS 144 HB3 -0.01 -0.05 -0.06 -0.04 2.97 2.81 3dfiA1 ASP 145 H -0.02 0.38 -0.27 -0.55 8.40 7.94 3dfiA1 ASP 145 HA -0.01 0.08 0.29 -0.75 4.63 4.24 3dfiA1 ASP 145 HB2 -0.01 0.06 -0.06 -0.04 2.71 2.66 3dfiA1 ASP 145 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.58 3dfiA1 PRO 146 HA 0.01 0.07 0.27 -0.51 4.44 4.29 3dfiA1 PRO 146 HB2 0.02 0.03 -0.08 -0.04 2.28 2.20 3dfiA1 PRO 146 HB3 0.02 -0.06 -0.11 -0.04 2.02 1.83 3dfiA1 PRO 146 HG2 0.00 0.04 -0.09 -0.04 2.03 1.93 3dfiA1 PRO 146 HG3 -0.00 -0.07 -0.05 -0.04 2.03 1.87 3dfiA1 PRO 146 HD2 -0.01 0.14 0.10 -0.04 3.68 3.87 3dfiA1 PRO 146 HD3 -0.01 0.01 -0.08 -0.04 3.65 3.53 3dfiA1 THR 147 H 0.02 0.49 0.40 -0.55 8.28 8.64 3dfiA1 THR 147 HA 0.01 0.16 0.87 -0.75 4.39 4.68 3dfiA1 THR 147 HB 0.01 -0.02 0.17 -0.04 4.32 4.45 3dfiA1 THR 147 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 3dfiA1 LEU 148 H 0.03 0.30 0.23 -0.55 8.37 8.38 3dfiA1 LEU 148 HA 0.03 0.22 0.50 -0.75 4.35 4.34 3dfiA1 LEU 148 HB2 0.04 0.25 -0.10 -0.04 1.64 1.78 3dfiA1 LEU 148 HB3 0.04 -0.12 -0.03 -0.04 1.64 1.49 3dfiA1 LEU 148 HG 0.07 -0.08 -0.42 -0.04 1.64 1.18 3dfiA1 LEU 148 HD13 0.05 0.02 -0.20 -0.04 0.93 0.77 3dfiA1 LEU 148 HD23 0.06 -0.03 -0.23 -0.04 0.89 0.65 3dfiA1 VAL 149 H 0.04 0.76 0.25 -0.55 8.24 8.73 3dfiA1 VAL 149 HA 0.06 0.28 1.05 -0.75 4.13 4.77 3dfiA1 VAL 149 HB 0.02 0.09 0.06 -0.04 2.12 2.25 3dfiA1 VAL 149 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 3dfiA1 VAL 149 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 3dfiA1 LEU 150 H 0.13 0.58 0.37 -0.55 8.37 8.91 3dfiA1 LEU 150 HA 0.10 0.30 1.06 -0.75 4.35 5.06 3dfiA1 LEU 150 HB2 0.42 -0.13 0.02 -0.04 1.64 1.91 3dfiA1 LEU 150 HB3 0.52 -0.02 -0.01 -0.04 1.64 2.09 3dfiA1 LEU 150 HG 0.15 0.01 -0.41 -0.04 1.64 1.36 3dfiA1 LEU 150 HD13 0.18 -0.01 -0.18 -0.04 0.93 0.88 3dfiA1 LEU 150 HD23 0.16 0.03 -0.14 -0.04 0.89 0.90 3dfiA1 THR 151 H -0.19 0.60 0.38 -0.55 8.28 8.52 3dfiA1 THR 151 HA -0.96 0.11 0.38 -0.75 4.39 3.16 3dfiA1 THR 151 HB -0.18 0.07 0.07 -0.04 4.32 4.24 3dfiA1 THR 151 HG23 -0.22 0.06 -0.07 -0.04 1.22 0.94 3dfiA1 CYS 152 H -0.94 0.15 0.20 -0.55 8.50 7.37 3dfiA1 CYS 152 HA -1.93 0.09 0.54 -0.75 4.58 2.52 3dfiA1 CYS 152 HB2 -0.11 -0.15 0.14 -0.04 2.97 2.80 3dfiA1 CYS 152 HB3 -0.39 0.00 0.13 -0.04 2.97 2.68 3dfiA1 VAL 153 H -0.10 0.63 0.34 -0.55 8.24 8.55 3dfiA1 VAL 153 HA -0.13 0.20 0.66 -0.75 4.13 4.10 3dfiA1 VAL 153 HB 0.10 0.12 -0.07 -0.04 2.12 2.23 3dfiA1 VAL 153 HG13 -0.03 -0.04 -0.04 -0.04 0.97 0.82 3dfiA1 VAL 153 HG23 -0.42 0.01 0.01 -0.04 0.95 0.51 3dfiA1 ALA 154 H 0.02 -0.02 -0.14 -0.55 8.40 7.71 3dfiA1 ALA 154 HA 0.16 -0.03 0.19 -0.75 4.34 3.91 3dfiA1 ALA 154 HB3 0.01 0.08 -0.17 -0.04 1.41 1.28 3dfiA1 ILE 155 H 0.09 0.02 -0.11 -0.55 8.25 7.71 3dfiA1 ILE 155 HA 0.03 0.12 0.53 -0.75 4.18 4.11 3dfiA1 ILE 155 HB 0.19 -0.18 0.16 -0.04 1.89 2.02 3dfiA1 ILE 155 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.38 3dfiA1 ILE 155 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 3dfiA1 ILE 155 HG23 0.15 0.01 -0.22 -0.04 0.93 0.83 3dfiA1 ILE 155 HD13 0.24 0.03 0.06 -0.04 0.88 1.17 3dfiA1 GLY 156 H 0.02 0.22 0.05 -0.55 8.43 8.17 3dfiA1 GLY 156 HA2 -0.02 0.09 0.26 -0.51 4.01 3.83 3dfiA1 GLY 156 HA3 -0.12 0.10 0.63 -0.51 4.01 4.11 3dfiA1 LYS 157 H -0.03 0.32 -0.37 -0.55 8.42 7.78 3dfiA1 LYS 157 HA -0.03 0.15 0.25 -0.75 4.32 3.94 3dfiA1 LYS 157 HB2 -0.05 0.09 -0.19 -0.04 1.87 1.68 3dfiA1 LYS 157 HB3 -0.05 -0.00 0.15 -0.04 1.79 1.85 3dfiA1 LYS 157 HG2 -0.03 0.06 0.08 -0.04 1.46 1.52 3dfiA1 LYS 157 HG3 -0.02 -0.14 -0.05 -0.04 1.46 1.20 3dfiA1 LYS 157 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 3dfiA1 LYS 157 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 3dfiA1 LYS 157 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 3dfiA1 LYS 157 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 3dfiA1 HIS 158 H -0.12 0.04 -0.47 -0.55 8.41 7.31 3dfiA1 HIS 158 HA -0.14 0.22 0.52 -0.75 4.63 4.47 3dfiA1 HIS 158 HB2 -0.45 0.14 0.04 -0.04 3.26 2.95 3dfiA1 HIS 158 HB3 -0.39 -0.22 0.07 -0.04 3.20 2.62 3dfiA1 HIS 158 HD2 -0.18 0.10 0.01 -0.04 6.97 6.86 3dfiA1 HIS 158 HE1 -0.06 -0.04 0.06 -0.04 7.75 7.66 3dfiA1 PRO 159 HA -0.01 0.13 0.40 -0.51 4.44 4.45 3dfiA1 PRO 159 HB2 -0.06 0.00 0.04 -0.04 2.28 2.22 3dfiA1 PRO 159 HB3 -0.05 0.08 0.13 -0.04 2.02 2.13 3dfiA1 PRO 159 HG2 -0.20 0.05 0.11 -0.04 2.03 1.95 3dfiA1 PRO 159 HG3 -0.15 0.14 0.14 -0.04 2.03 2.12 3dfiA1 PRO 159 HD2 -0.89 -0.00 0.23 -0.04 3.68 2.98 3dfiA1 PRO 159 HD3 -0.42 0.26 0.31 -0.04 3.65 3.75 3dfiA1 ASP 160 H 0.53 0.13 -0.19 -0.55 8.40 8.32 3dfiA1 ASP 160 HA -0.09 0.14 0.50 -0.75 4.63 4.43 3dfiA1 ASP 160 HB2 -0.21 -0.02 -0.00 -0.04 2.71 2.43 3dfiA1 ASP 160 HB3 -0.84 0.04 -0.02 -0.04 2.70 1.84 3dfiA1 HIS 161 H 0.29 0.16 -0.31 -0.55 8.41 8.00 3dfiA1 HIS 161 HA -0.07 0.03 0.54 -0.75 4.63 4.38 3dfiA1 HIS 161 HB2 0.02 0.16 0.08 -0.04 3.26 3.49 3dfiA1 HIS 161 HB3 -0.03 -0.02 -0.04 -0.04 3.20 3.07 3dfiA1 HIS 161 HD2 -0.28 -0.11 -0.10 -0.04 6.97 6.44 3dfiA1 HIS 161 HE1 0.22 0.04 0.01 -0.04 7.75 7.98 3dfiA1 LYS 162 H 0.09 0.52 -0.11 -0.55 8.42 8.37 3dfiA1 LYS 162 HA -0.00 0.09 0.39 -0.75 4.32 4.05 3dfiA1 LYS 162 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 3dfiA1 LYS 162 HB3 0.01 0.05 0.11 -0.04 1.79 1.91 3dfiA1 LYS 162 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 3dfiA1 LYS 162 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 3dfiA1 LYS 162 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3dfiA1 LYS 162 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 3dfiA1 LYS 162 HE2 -0.02 0.13 0.01 -0.04 2.99 3.07 3dfiA1 LYS 162 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 3dfiA1 ALA 163 H 0.04 0.55 -0.15 -0.55 8.40 8.30 3dfiA1 ALA 163 HA -0.01 0.03 0.32 -0.75 4.34 3.93 3dfiA1 ALA 163 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 3dfiA1 THR 164 H 0.04 0.49 -0.22 -0.55 8.28 8.03 3dfiA1 THR 164 HA -0.06 0.01 0.36 -0.75 4.39 3.95 3dfiA1 THR 164 HB -0.09 0.02 0.21 -0.04 4.32 4.41 3dfiA1 THR 164 HG23 -0.09 -0.02 -0.21 -0.04 1.22 0.87 3dfiA1 ARG 165 H -0.08 0.57 -0.11 -0.55 8.46 8.29 3dfiA1 ARG 165 HA -0.14 0.00 0.42 -0.75 4.34 3.87 3dfiA1 ARG 165 HB2 -0.14 0.01 0.06 -0.04 1.90 1.80 3dfiA1 ARG 165 HB3 -0.07 0.06 0.13 -0.04 1.80 1.87 3dfiA1 ARG 165 HG2 -0.09 -0.06 -0.28 -0.04 1.67 1.20 3dfiA1 ARG 165 HG3 -0.14 0.07 -0.01 -0.04 1.67 1.55 3dfiA1 ARG 165 HD2 -0.10 -0.03 -0.08 -0.04 3.22 2.97 3dfiA1 ARG 165 HD3 -0.10 0.00 -0.26 -0.04 3.22 2.82 3dfiA1 ASP 166 H -0.05 0.63 -0.09 -0.55 8.40 8.33 3dfiA1 ASP 166 HA -0.05 0.03 0.34 -0.75 4.63 4.19 3dfiA1 ASP 166 HB2 -0.04 0.06 0.14 -0.04 2.71 2.83 3dfiA1 ASP 166 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.58 3dfiA1 ALA 167 H -0.06 0.56 -0.12 -0.55 8.40 8.23 3dfiA1 ALA 167 HA -0.06 0.02 0.48 -0.75 4.34 4.02 3dfiA1 ALA 167 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 3dfiA1 THR 168 H -0.06 0.56 -0.18 -0.55 8.28 8.05 3dfiA1 THR 168 HA -0.03 -0.02 0.39 -0.75 4.39 3.98 3dfiA1 THR 168 HB -0.08 0.09 0.12 -0.04 4.32 4.41 3dfiA1 THR 168 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 3dfiA1 LEU 169 H -0.05 0.61 -0.10 -0.55 8.37 8.28 3dfiA1 LEU 169 HA -0.04 0.03 0.34 -0.75 4.35 3.94 3dfiA1 LEU 169 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 3dfiA1 LEU 169 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 3dfiA1 LEU 169 HG -0.06 0.06 -0.02 -0.04 1.64 1.58 3dfiA1 LEU 169 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3dfiA1 LEU 169 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3dfiA1 LEU 170 H -0.04 0.43 -0.17 -0.55 8.37 8.04 3dfiA1 LEU 170 HA -0.03 0.03 0.53 -0.75 4.35 4.13 3dfiA1 LEU 170 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 3dfiA1 LEU 170 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 3dfiA1 LEU 170 HG -0.03 0.05 0.05 -0.04 1.64 1.67 3dfiA1 LEU 170 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 3dfiA1 LEU 170 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 3dfiA1 ALA 171 H -0.03 0.47 -0.13 -0.55 8.40 8.16 3dfiA1 ALA 171 HA -0.02 0.03 0.42 -0.75 4.34 4.01 3dfiA1 ALA 171 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 3dfiA1 ALA 172 H -0.02 0.67 -0.01 -0.55 8.40 8.49 3dfiA1 ALA 172 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3dfiA1 ALA 172 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 3dfiA1 ARG 173 H -0.02 0.37 -0.31 -0.55 8.46 7.95 3dfiA1 ARG 173 HA -0.01 0.06 0.51 -0.75 4.34 4.15 3dfiA1 ARG 173 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 3dfiA1 ARG 173 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 3dfiA1 ARG 173 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.46 3dfiA1 ARG 173 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3dfiA1 ARG 173 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3dfiA1 ARG 173 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.06 3dfiA1 GLU 174 H -0.02 0.45 -0.17 -0.55 8.60 8.32 3dfiA1 GLU 174 HA -0.01 -0.01 0.46 -0.75 4.29 3.97 3dfiA1 GLU 174 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3dfiA1 GLU 174 HB3 -0.02 0.13 0.18 -0.04 1.99 2.24 3dfiA1 GLU 174 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 3dfiA1 GLU 174 HG3 -0.01 0.03 -0.16 -0.04 2.34 2.15 3dfiA1 ARG 175 H -0.01 0.38 -0.26 -0.55 8.46 8.01 3dfiA1 ARG 175 HA -0.01 0.11 0.60 -0.75 4.34 4.29 3dfiA1 ARG 175 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 3dfiA1 ARG 175 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 3dfiA1 ARG 175 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.54 3dfiA1 ARG 175 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.55 3dfiA1 ARG 175 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.14 3dfiA1 ARG 175 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3dfiA1 GLY 176 H -0.01 0.20 -0.62 -0.55 8.43 7.46 3dfiA1 GLY 176 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.74 3dfiA1 GLY 176 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 3dfiA1 ILE 177 H -0.00 0.51 -0.06 -0.55 8.25 8.14 3dfiA1 ILE 177 HA 0.01 0.26 0.90 -0.75 4.18 4.60 3dfiA1 ILE 177 HB 0.00 -0.16 -0.02 -0.04 1.89 1.68 3dfiA1 ILE 177 HG12 -0.01 -0.10 -0.20 -0.04 1.49 1.14 3dfiA1 ILE 177 HG13 -0.00 -0.08 -0.11 -0.04 1.21 0.97 3dfiA1 ILE 177 HG23 0.01 0.06 -0.31 -0.04 0.93 0.65 3dfiA1 ILE 177 HD13 -0.00 0.08 -0.21 -0.04 0.88 0.71 3dfiA1 PRO 178 HA 0.02 -0.01 0.53 -0.51 4.44 4.47 3dfiA1 PRO 178 HB2 0.03 0.07 0.09 -0.04 2.28 2.43 3dfiA1 PRO 178 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 3dfiA1 PRO 178 HG2 0.02 0.10 0.14 -0.04 2.03 2.25 3dfiA1 PRO 178 HG3 0.01 -0.03 0.08 -0.04 2.03 2.05 3dfiA1 PRO 178 HD2 0.01 0.21 0.16 -0.04 3.68 4.02 3dfiA1 PRO 178 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 3dfiA1 LEU 179 H 0.03 0.18 0.24 -0.55 8.37 8.27 3dfiA1 LEU 179 HA 0.03 0.40 0.99 -0.75 4.35 5.02 3dfiA1 LEU 179 HB2 0.01 0.09 -0.19 -0.04 1.64 1.51 3dfiA1 LEU 179 HB3 0.01 -0.06 0.03 -0.04 1.64 1.59 3dfiA1 LEU 179 HG -0.00 0.07 -0.07 -0.04 1.64 1.60 3dfiA1 LEU 179 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 3dfiA1 LEU 179 HD23 0.00 -0.03 -0.39 -0.04 0.89 0.43 3dfiA1 ARG 180 H 0.06 0.51 0.37 -0.55 8.46 8.85 3dfiA1 ARG 180 HA 0.10 0.23 0.71 -0.75 4.34 4.62 3dfiA1 ARG 180 HB2 0.12 -0.04 -0.01 -0.04 1.90 1.92 3dfiA1 ARG 180 HB3 0.12 -0.05 -0.07 -0.04 1.80 1.77 3dfiA1 ARG 180 HG2 0.08 0.06 -0.10 -0.04 1.67 1.66 3dfiA1 ARG 180 HG3 0.07 0.00 -0.40 -0.04 1.67 1.30 3dfiA1 ARG 180 HD2 0.05 0.04 -0.15 -0.04 3.22 3.12 3dfiA1 ARG 180 HD3 0.07 -0.03 -0.16 -0.04 3.22 3.05 3dfiA1 LEU 181 H 0.19 0.70 0.32 -0.55 8.37 9.05 3dfiA1 LEU 181 HA -0.07 0.31 0.94 -0.75 4.35 4.77 3dfiA1 LEU 181 HB2 0.17 -0.00 0.10 -0.04 1.64 1.87 3dfiA1 LEU 181 HB3 -0.01 -0.07 -0.13 -0.04 1.64 1.38 3dfiA1 LEU 181 HG 0.02 0.02 -0.21 -0.04 1.64 1.42 3dfiA1 LEU 181 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 3dfiA1 LEU 181 HD23 -0.12 0.06 -0.25 -0.04 0.89 0.54 3dfiA1 TRP 182 H -0.15 0.56 0.33 -0.55 7.97 8.17 3dfiA1 TRP 182 HA 0.17 0.29 0.99 -0.75 4.62 5.31 3dfiA1 TRP 182 HB2 0.08 0.13 0.01 -0.04 3.23 3.41 3dfiA1 TRP 182 HB3 0.08 0.03 -0.05 -0.04 3.23 3.25 3dfiA1 TRP 182 HD1 0.15 -0.04 -0.94 -0.04 7.22 6.35 3dfiA1 TRP 182 HE1 0.09 -0.09 -0.09 -0.04 10.20 10.06 3dfiA1 TRP 182 HE3 0.06 0.10 -0.19 -0.04 7.59 7.52 3dfiA1 TRP 182 HZ2 -0.03 -0.15 -0.13 -0.04 7.44 7.09 3dfiA1 TRP 182 HZ3 0.05 0.06 -0.28 -0.04 7.13 6.91 3dfiA1 TRP 182 HH2 0.02 -0.01 -0.39 -0.04 7.19 6.77 3dfiA1 GLN 183 H 0.37 0.63 0.29 -0.55 8.47 9.22 3dfiA1 GLN 183 HA 0.62 -0.03 0.65 -0.75 4.36 4.84 3dfiA1 GLN 183 HB2 0.17 0.07 0.11 -0.04 2.15 2.46 3dfiA1 GLN 183 HB3 0.20 -0.01 0.25 -0.04 2.02 2.42 3dfiA1 GLN 183 HG2 0.26 0.00 -0.15 -0.04 2.40 2.48 3dfiA1 GLN 183 HG3 0.50 -0.01 0.02 -0.04 2.39 2.85 3dfiA1 GLN 183 HE21 0.25 0.06 -0.06 -0.04 6.97 7.18 3dfiA1 GLN 183 HE22 0.35 -0.01 -0.03 -0.04 7.69 7.96 3dfiA1 ASP 184 H 0.41 0.02 0.22 -0.55 8.40 8.50 3dfiA1 ASP 184 HA 0.59 0.03 0.31 -0.75 4.63 4.80 3dfiA1 ASP 184 HB2 0.38 0.03 0.10 -0.04 2.71 3.18 3dfiA1 ASP 184 HB3 0.58 0.03 0.03 -0.04 2.70 3.30 3dfiA1 LEU 185 H 0.15 0.20 0.18 -0.55 8.37 8.36 3dfiA1 LEU 185 HA -0.07 -0.02 0.81 -0.75 4.35 4.31 3dfiA1 LEU 185 HB2 -0.05 0.11 -0.11 -0.04 1.64 1.55 3dfiA1 LEU 185 HB3 -0.09 0.03 0.02 -0.04 1.64 1.55 3dfiA1 LEU 185 HG 0.04 0.17 -0.24 -0.04 1.64 1.57 3dfiA1 LEU 185 HD13 0.05 0.02 0.13 -0.04 0.93 1.09 3dfiA1 LEU 185 HD23 -0.23 -0.03 -0.06 -0.04 0.89 0.54 3dfiA1 PRO 186 HA -0.19 0.12 0.32 -0.51 4.44 4.18 3dfiA1 PRO 186 HB2 0.05 0.05 0.02 -0.04 2.28 2.35 3dfiA1 PRO 186 HB3 -0.15 0.08 0.06 -0.04 2.02 1.97 3dfiA1 PRO 186 HG2 -0.34 0.04 -0.04 -0.04 2.03 1.65 3dfiA1 PRO 186 HG3 -0.20 0.08 0.05 -0.04 2.03 1.93 3dfiA1 PRO 186 HD2 -1.23 0.04 0.18 -0.04 3.68 2.63 3dfiA1 PRO 186 HD3 -0.36 0.13 0.27 -0.04 3.65 3.65 3dfiA1 TYR 187 H -0.77 0.11 -0.30 -0.55 8.29 6.78 3dfiA1 TYR 187 HA 0.17 0.07 0.23 -0.75 4.56 4.28 3dfiA1 TYR 187 HB2 0.09 0.06 -0.13 -0.04 3.06 3.04 3dfiA1 TYR 187 HB3 0.06 0.00 -0.05 -0.04 2.98 2.96 3dfiA1 TYR 187 HD2 0.08 -0.01 -0.17 -0.04 7.15 7.02 3dfiA1 TYR 187 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 3dfiA1 ALA 188 H 0.10 0.43 -0.11 -0.55 8.40 8.27 3dfiA1 ALA 188 HA 0.12 0.21 0.40 -0.75 4.34 4.32 3dfiA1 ALA 188 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.44 3dfiA1 ALA 189 H -0.22 0.41 -0.22 -0.55 8.40 7.82 3dfiA1 ALA 189 HA -0.21 0.10 0.51 -0.75 4.34 3.99 3dfiA1 ALA 189 HB3 -0.41 -0.00 0.06 -0.04 1.41 1.01 3dfiA1 TYR 190 H 0.10 0.29 -0.35 -0.55 8.29 7.78 3dfiA1 TYR 190 HA 0.02 0.17 0.83 -0.75 4.56 4.83 3dfiA1 TYR 190 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 3dfiA1 TYR 190 HB3 0.03 -0.05 0.01 -0.04 2.98 2.93 3dfiA1 TYR 190 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.03 3dfiA1 TYR 190 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.65 3dfiA1 SER 191 H 0.15 0.35 0.11 -0.55 8.46 8.52 3dfiA1 SER 191 HA 0.09 0.15 0.80 -0.75 4.49 4.78 3dfiA1 SER 191 HB2 0.11 -0.04 -0.11 -0.04 3.95 3.87 3dfiA1 SER 191 HB3 0.07 -0.07 -0.01 -0.04 3.93 3.88 3dfiA1 GLN 192 H 0.07 0.14 0.13 -0.55 8.47 8.26 3dfiA1 GLN 192 HA 0.05 0.04 0.34 -0.75 4.36 4.04 3dfiA1 GLN 192 HB2 0.05 0.00 -0.16 -0.04 2.15 2.00 3dfiA1 GLN 192 HB3 0.06 -0.02 0.06 -0.04 2.02 2.09 3dfiA1 GLN 192 HG2 0.02 -0.15 0.02 -0.04 2.40 2.24 3dfiA1 GLN 192 HG3 0.02 0.05 0.05 -0.04 2.39 2.48 3dfiA1 GLN 192 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 3dfiA1 GLN 192 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3dfiA1 ASP 193 H 0.06 0.07 0.03 -0.55 8.40 8.01 3dfiA1 ASP 193 HA 0.12 0.02 0.39 -0.75 4.63 4.41 3dfiA1 LEU 194 H 0.01 0.12 -0.08 -0.55 8.37 7.87 3dfiA1 LEU 194 HA -0.08 0.11 0.48 -0.75 4.35 4.10 3dfiA1 LEU 194 HB2 -0.01 -0.06 0.14 -0.04 1.64 1.67 3dfiA1 LEU 194 HB3 -0.03 0.08 0.00 -0.04 1.64 1.65 3dfiA1 LEU 194 HG -0.01 0.02 0.01 -0.04 1.64 1.62 3dfiA1 LEU 194 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 3dfiA1 LEU 194 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 3dfiA1 ALA 195 H -0.17 0.22 0.27 -0.55 8.40 8.18 3dfiA1 ALA 195 HA -0.06 0.08 0.74 -0.75 4.34 4.34 3dfiA1 ALA 195 HB3 -0.15 0.00 -0.05 -0.04 1.41 1.18 3dfiA1 GLU 196 H -0.05 0.14 0.06 -0.55 8.60 8.20 3dfiA1 GLU 196 HA -0.04 0.18 0.92 -0.75 4.29 4.59 3dfiA1 GLU 196 HB2 -0.03 -0.00 -0.01 -0.04 2.09 2.01 3dfiA1 GLU 196 HB3 -0.03 -0.06 0.15 -0.04 1.99 2.01 3dfiA1 GLU 196 HG2 -0.02 -0.03 -0.10 -0.04 2.34 2.15 3dfiA1 GLU 196 HG3 -0.02 0.13 -0.11 -0.04 2.34 2.30 3dfiA1 LEU 197 H -0.05 0.20 0.04 -0.55 8.37 8.01 3dfiA1 LEU 197 HA -0.06 0.05 0.34 -0.75 4.35 3.94 3dfiA1 LEU 197 HB2 -0.03 0.06 0.02 -0.04 1.64 1.64 3dfiA1 LEU 197 HB3 -0.05 0.09 -0.03 -0.04 1.64 1.61 3dfiA1 LEU 197 HG -0.10 -0.03 -0.11 -0.04 1.64 1.35 3dfiA1 LEU 197 HD13 -0.07 -0.00 -0.22 -0.04 0.93 0.59 3dfiA1 LEU 197 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 3dfiA1 PRO 198 HA -0.03 -0.00 0.57 -0.51 4.44 4.47 3dfiA1 PRO 198 HB2 -0.05 0.10 -0.04 -0.04 2.28 2.25 3dfiA1 PRO 198 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 3dfiA1 PRO 198 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 3dfiA1 PRO 198 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.03 3dfiA1 PRO 198 HD2 -0.05 0.09 0.13 -0.04 3.68 3.81 3dfiA1 PRO 198 HD3 -0.05 0.12 0.13 -0.04 3.65 3.81 3dfiA1 ASP 199 H -0.02 0.03 0.14 -0.55 8.40 8.00 3dfiA1 ASP 199 HA -0.00 0.07 0.44 -0.75 4.63 4.38 3dfiA1 ASP 199 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 3dfiA1 ASP 199 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.66 3dfiA1 GLY 200 H -0.05 0.11 0.14 -0.55 8.43 8.08 3dfiA1 GLY 200 HA2 -0.86 -0.06 0.34 -0.51 4.01 2.92 3dfiA1 GLY 200 HA3 -0.34 0.32 0.57 -0.51 4.01 4.06 3dfiA1 LEU 201 H -0.19 0.33 -0.32 -0.55 8.37 7.64 3dfiA1 LEU 201 HA -0.21 0.25 1.11 -0.75 4.35 4.75 3dfiA1 LEU 201 HB2 -0.07 0.07 -0.05 -0.04 1.64 1.55 3dfiA1 LEU 201 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 3dfiA1 LEU 201 HG -0.11 0.11 -0.30 -0.04 1.64 1.30 3dfiA1 LEU 201 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 3dfiA1 LEU 201 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.55 3dfiA1 ARG 202 H 0.07 0.62 0.35 -0.55 8.46 8.95 3dfiA1 ARG 202 HA 0.04 0.08 0.38 -0.75 4.34 4.08 3dfiA1 ARG 202 HB2 0.05 -0.03 0.19 -0.04 1.90 2.08 3dfiA1 ARG 202 HB3 0.24 0.01 -0.03 -0.04 1.80 1.99 3dfiA1 ARG 202 HG2 0.20 -0.06 -0.06 -0.04 1.67 1.70 3dfiA1 ARG 202 HG3 0.08 0.19 -0.30 -0.04 1.67 1.59 3dfiA1 ARG 202 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 3dfiA1 ARG 202 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.05 3dfiA1 LEU 203 H -0.05 0.10 0.16 -0.55 8.37 8.04 3dfiA1 LEU 203 HA -0.00 0.12 0.70 -0.75 4.35 4.41 3dfiA1 LEU 203 HB2 -0.18 -0.04 0.14 -0.04 1.64 1.52 3dfiA1 LEU 203 HB3 -0.20 0.15 0.05 -0.04 1.64 1.60 3dfiA1 LEU 203 HG -0.27 -0.08 0.05 -0.04 1.64 1.30 3dfiA1 LEU 203 HD13 -1.17 -0.01 0.02 -0.04 0.93 -0.27 3dfiA1 LEU 203 HD23 -0.25 -0.00 -0.06 -0.04 0.89 0.54 3dfiA1 GLY 204 H 0.14 0.71 0.23 -0.55 8.43 8.96 3dfiA1 GLY 204 HA2 0.10 0.04 0.54 -0.51 4.01 4.18 3dfiA1 GLY 204 HA3 0.12 -0.00 0.30 -0.51 4.01 3.92 3dfiA1 SER 205 H 0.11 0.05 0.12 -0.55 8.46 8.19 3dfiA1 SER 205 HA 0.18 0.13 0.57 -0.75 4.49 4.62 3dfiA1 SER 205 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 3dfiA1 SER 205 HB3 0.07 -0.08 0.14 -0.04 3.93 4.02 3dfiA1 PRO 206 HA -0.63 0.16 0.57 -0.51 4.44 4.03 3dfiA1 PRO 206 HB2 -0.39 -0.00 -0.06 -0.04 2.28 1.79 3dfiA1 PRO 206 HB3 -0.59 -0.02 0.06 -0.04 2.02 1.43 3dfiA1 PRO 206 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 3dfiA1 PRO 206 HG3 0.13 0.01 0.07 -0.04 2.03 2.20 3dfiA1 PRO 206 HD2 0.11 0.03 0.24 -0.04 3.68 4.02 3dfiA1 PRO 206 HD3 0.33 0.16 0.20 -0.04 3.65 4.31 3dfiA1 GLU 207 H -0.38 0.70 0.42 -0.55 8.60 8.80 3dfiA1 GLU 207 HA -0.11 0.15 0.92 -0.75 4.29 4.49 3dfiA1 GLU 207 HB2 -0.06 0.05 -0.07 -0.04 2.09 1.97 3dfiA1 GLU 207 HB3 -0.08 -0.06 -0.00 -0.04 1.99 1.81 3dfiA1 GLU 207 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.19 3dfiA1 GLU 207 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 3dfiA1 LEU 208 H -0.12 0.18 0.11 -0.55 8.37 7.99 3dfiA1 LEU 208 HA -0.31 0.16 0.71 -0.75 4.35 4.16 3dfiA1 LEU 208 HB2 -0.17 -0.01 0.12 -0.04 1.64 1.54 3dfiA1 LEU 208 HB3 -0.83 0.02 -0.15 -0.04 1.64 0.65 3dfiA1 LEU 208 HG -0.41 0.01 -0.18 -0.04 1.64 1.02 3dfiA1 LEU 208 HD13 -0.24 -0.01 -0.21 -0.04 0.93 0.43 3dfiA1 LEU 208 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.75 3dfiA1 SER 209 H -0.25 0.75 0.35 -0.55 8.46 8.76 3dfiA1 SER 209 HA -0.05 0.12 0.87 -0.75 4.49 4.68 3dfiA1 SER 209 HB2 -0.03 0.03 0.03 -0.04 3.95 3.93 3dfiA1 SER 209 HB3 -0.09 0.06 0.15 -0.04 3.93 4.00 3dfiA1 PHE 210 H 0.17 0.18 0.10 -0.55 8.34 8.24 3dfiA1 PHE 210 HA -0.05 0.25 0.78 -0.75 4.62 4.84 3dfiA1 PHE 210 HB2 -0.02 -0.07 0.09 -0.04 3.15 3.10 3dfiA1 PHE 210 HB3 -0.02 0.07 -0.00 -0.04 3.06 3.06 3dfiA1 PHE 210 HD2 -0.04 0.12 -0.04 -0.04 7.28 7.28 3dfiA1 PHE 210 HE2 -0.05 0.00 -0.08 -0.04 7.38 7.21 3dfiA1 PHE 210 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.14 3dfiA1 VAL 211 H 0.14 0.65 0.27 -0.55 8.24 8.75 3dfiA1 VAL 211 HA 0.07 0.16 0.82 -0.75 4.13 4.43 3dfiA1 VAL 211 HB 0.05 -0.10 0.03 -0.04 2.12 2.06 3dfiA1 VAL 211 HG13 0.05 0.01 -0.51 -0.04 0.97 0.48 3dfiA1 VAL 211 HG23 0.16 0.04 -0.25 -0.04 0.95 0.85 3dfiA1 ASP 212 H 0.03 0.10 0.13 -0.55 8.40 8.12 3dfiA1 ASP 212 HA 0.03 0.25 0.70 -0.75 4.63 4.86 3dfiA1 ASP 212 HB2 0.00 -0.04 0.19 -0.04 2.71 2.81 3dfiA1 ASP 212 HB3 0.01 0.14 0.09 -0.04 2.70 2.90 3dfiA1 GLU 213 H -0.01 0.21 0.17 -0.55 8.60 8.43 3dfiA1 GLU 213 HA -0.05 0.10 0.35 -0.75 4.29 3.93 3dfiA1 GLU 213 HB2 -0.05 0.03 0.03 -0.04 2.09 2.06 3dfiA1 GLU 213 HB3 -0.04 0.06 0.12 -0.04 1.99 2.09 3dfiA1 GLU 213 HG2 -0.02 -0.07 0.19 -0.04 2.34 2.41 3dfiA1 GLU 213 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 3dfiA1 GLU 214 H -0.03 0.11 -0.15 -0.55 8.60 7.98 3dfiA1 GLU 214 HA -0.06 0.10 0.47 -0.75 4.29 4.05 3dfiA1 GLU 214 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 3dfiA1 GLU 214 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 3dfiA1 GLU 214 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 3dfiA1 GLU 214 HG3 -0.02 0.04 -0.46 -0.04 2.34 1.86 3dfiA1 ALA 215 H -0.03 0.11 -0.27 -0.55 8.40 7.66 3dfiA1 ALA 215 HA -0.02 0.13 0.39 -0.75 4.34 4.08 3dfiA1 ALA 215 HB3 0.01 0.08 0.06 -0.04 1.41 1.51 3dfiA1 ARG 216 H -0.11 0.37 -0.23 -0.55 8.46 7.94 3dfiA1 ARG 216 HA -0.38 0.01 0.43 -0.75 4.34 3.64 3dfiA1 ARG 216 HB2 -0.27 0.00 0.02 -0.04 1.90 1.61 3dfiA1 ARG 216 HB3 -0.26 0.10 0.10 -0.04 1.80 1.70 3dfiA1 ARG 216 HG2 -1.14 -0.01 -0.30 -0.04 1.67 0.18 3dfiA1 ARG 216 HG3 -1.42 -0.01 -0.02 -0.04 1.67 0.17 3dfiA1 ARG 216 HD2 -0.23 -0.03 -0.00 -0.04 3.22 2.92 3dfiA1 ARG 216 HD3 -0.28 0.02 -0.01 -0.04 3.22 2.91 3dfiA1 THR 217 H -0.20 0.54 -0.08 -0.55 8.28 8.00 3dfiA1 THR 217 HA -0.23 -0.01 0.49 -0.75 4.39 3.88 3dfiA1 THR 217 HB -0.10 0.06 0.19 -0.04 4.32 4.44 3dfiA1 THR 217 HG23 -0.07 -0.00 -0.07 -0.04 1.22 1.04 3dfiA1 ARG 218 H -0.08 0.69 -0.15 -0.55 8.46 8.37 3dfiA1 ARG 218 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3dfiA1 ARG 218 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 3dfiA1 ARG 218 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 3dfiA1 ARG 218 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 3dfiA1 ARG 218 HG3 -0.03 0.04 0.07 -0.04 1.67 1.71 3dfiA1 ARG 218 HD2 -0.01 -0.08 -0.06 -0.04 3.22 3.03 3dfiA1 ARG 218 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.03 3dfiA1 LYS 219 H -0.06 0.51 -0.22 -0.55 8.42 8.09 3dfiA1 LYS 219 HA 0.07 0.02 0.35 -0.75 4.32 4.01 3dfiA1 LYS 219 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.75 3dfiA1 LYS 219 HB3 -0.08 0.15 0.13 -0.04 1.79 1.95 3dfiA1 LYS 219 HG2 0.27 0.00 -0.32 -0.04 1.46 1.37 3dfiA1 LYS 219 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.47 3dfiA1 LYS 219 HD2 0.18 -0.23 -0.06 -0.04 1.69 1.54 3dfiA1 LYS 219 HD3 0.18 0.05 -0.06 -0.04 1.68 1.80 3dfiA1 LYS 219 HE2 0.22 -0.01 -0.04 -0.04 2.99 3.11 3dfiA1 LYS 219 HE3 0.10 0.12 -0.06 -0.04 2.99 3.10 3dfiA1 PHE 220 H 0.06 0.55 -0.14 -0.55 8.34 8.27 3dfiA1 PHE 220 HA 0.15 -0.02 0.30 -0.75 4.62 4.29 3dfiA1 PHE 220 HB2 -0.21 0.12 0.15 -0.04 3.15 3.17 3dfiA1 PHE 220 HB3 -0.55 -0.05 0.01 -0.04 3.06 2.44 3dfiA1 PHE 220 HD2 -0.15 -0.06 -0.09 -0.04 7.28 6.94 3dfiA1 PHE 220 HE2 -0.12 0.00 -0.04 -0.04 7.38 7.18 3dfiA1 PHE 220 HZ -0.09 0.00 -0.06 -0.04 7.32 7.13 3dfiA1 GLN 221 H 0.04 0.54 -0.17 -0.55 8.47 8.33 3dfiA1 GLN 221 HA -0.04 -0.00 0.44 -0.75 4.36 4.00 3dfiA1 GLN 221 HB2 -0.03 0.02 0.09 -0.04 2.15 2.20 3dfiA1 GLN 221 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 3dfiA1 GLN 221 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 3dfiA1 GLN 221 HG3 -0.00 0.00 -0.13 -0.04 2.39 2.22 3dfiA1 GLN 221 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 3dfiA1 GLN 221 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.56 3dfiA1 ALA 222 H 0.08 0.60 -0.15 -0.55 8.40 8.38 3dfiA1 ALA 222 HA 0.16 0.03 0.51 -0.75 4.34 4.29 3dfiA1 ALA 222 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 3dfiA1 MET 223 H 0.18 0.58 -0.20 -0.55 8.47 8.48 3dfiA1 MET 223 HA 0.31 -0.08 0.36 -0.75 4.52 4.36 3dfiA1 MET 223 HB2 0.33 0.20 0.09 -0.04 2.15 2.72 3dfiA1 MET 223 HB3 0.11 -0.09 -0.06 -0.04 2.03 1.95 3dfiA1 MET 223 HG2 0.09 -0.13 -0.10 -0.04 2.63 2.45 3dfiA1 MET 223 HG3 0.18 0.17 -0.07 -0.04 2.56 2.80 3dfiA1 MET 223 HE3 -0.32 -0.03 -0.08 -0.04 2.10 1.63 3dfiA1 LYS 224 H 0.10 0.43 -0.33 -0.55 8.42 8.07 3dfiA1 LYS 224 HA 0.09 -0.02 0.33 -0.75 4.32 3.96 3dfiA1 LYS 224 HB2 -0.16 0.25 0.09 -0.04 1.87 2.01 3dfiA1 LYS 224 HB3 -0.09 -0.07 0.03 -0.04 1.79 1.62 3dfiA1 LYS 224 HG2 0.13 -0.08 0.02 -0.04 1.46 1.49 3dfiA1 LYS 224 HG3 0.06 0.25 0.10 -0.04 1.46 1.83 3dfiA1 LYS 224 HD2 -0.10 0.04 0.04 -0.04 1.69 1.63 3dfiA1 LYS 224 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.53 3dfiA1 LYS 224 HE2 -0.25 -0.05 -0.04 -0.04 2.99 2.61 3dfiA1 LYS 224 HE3 -0.25 0.01 -0.16 -0.04 2.99 2.55 3dfiA1 HIS 225 H -0.03 0.46 -0.43 -0.55 8.41 7.87 3dfiA1 HIS 225 HA -0.08 0.05 0.42 -0.75 4.63 4.26 3dfiA1 HIS 225 HB2 -0.28 0.22 0.16 -0.04 3.26 3.32 3dfiA1 HIS 225 HB3 -0.28 -0.02 0.13 -0.04 3.20 2.99 3dfiA1 HIS 225 HD2 -0.07 0.06 -0.07 -0.04 6.97 6.85 3dfiA1 HIS 225 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 3dfiA1 TYR 226 H 0.07 0.42 -0.27 -0.55 8.29 7.96 3dfiA1 TYR 226 HA -0.04 0.05 0.58 -0.75 4.56 4.40 3dfiA1 TYR 226 HB2 -0.04 0.15 0.23 -0.04 3.06 3.35 3dfiA1 TYR 226 HB3 -0.09 -0.15 0.20 -0.04 2.98 2.90 3dfiA1 TYR 226 HD2 -0.03 0.08 0.00 -0.04 7.15 7.16 3dfiA1 TYR 226 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.63 3dfiA1 ALA 227 H 0.01 0.49 0.03 -0.55 8.40 8.38 3dfiA1 ALA 227 HA 0.01 0.09 0.05 -0.75 4.34 3.74 3dfiA1 ALA 227 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 3dfiA1 THR 228 H -0.05 0.04 -0.11 -0.55 8.28 7.61 3dfiA1 THR 228 HA -0.00 0.32 0.61 -0.75 4.39 4.56 3dfiA1 THR 228 HB -0.11 -0.00 0.10 -0.04 4.32 4.26 3dfiA1 THR 228 HG23 -0.49 -0.02 -0.03 -0.04 1.22 0.63 3dfiA1 GLN 229 H -0.20 0.13 -0.15 -0.55 8.47 7.70 3dfiA1 GLN 229 HA -0.25 0.08 0.45 -0.75 4.36 3.89 3dfiA1 GLN 229 HB2 -0.11 0.13 0.15 -0.04 2.15 2.28 3dfiA1 GLN 229 HB3 -0.12 -0.06 0.04 -0.04 2.02 1.85 3dfiA1 GLN 229 HG2 -0.28 0.01 0.08 -0.04 2.40 2.17 3dfiA1 GLN 229 HG3 -0.23 -0.00 0.05 -0.04 2.39 2.16 3dfiA1 GLN 229 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 3dfiA1 GLN 229 HE22 -0.09 -0.03 -0.00 -0.04 7.69 7.52 3dfiA1 LEU 230 H -0.03 0.74 0.06 -0.55 8.37 8.60 3dfiA1 LEU 230 HA -0.06 -0.14 0.53 -0.75 4.35 3.93 3dfiA1 LEU 230 HB2 -0.00 0.15 -0.04 -0.04 1.64 1.71 3dfiA1 LEU 230 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 3dfiA1 LEU 230 HG -0.15 -0.12 -0.06 -0.04 1.64 1.27 3dfiA1 LEU 230 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 3dfiA1 LEU 230 HD23 -0.07 0.04 -0.17 -0.04 0.89 0.65 3dfiA1 SER 231 H 0.01 0.33 -0.69 -0.55 8.46 7.57 3dfiA1 SER 231 HA 0.03 0.06 0.44 -0.75 4.49 4.27 3dfiA1 SER 231 HB2 0.07 -0.08 0.11 -0.04 3.95 4.02 3dfiA1 SER 231 HB3 0.07 0.14 0.15 -0.04 3.93 4.25 3dfiA1 VAL 232 H 0.07 0.32 -0.30 -0.55 8.24 7.77 3dfiA1 VAL 232 HA 0.04 0.19 0.87 -0.75 4.13 4.47 3dfiA1 VAL 232 HB 0.12 0.02 0.16 -0.04 2.12 2.39 3dfiA1 VAL 232 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 3dfiA1 VAL 232 HG23 0.19 0.02 -0.04 -0.04 0.95 1.08 3dfiA1 LEU 233 H -0.00 0.55 0.22 -0.55 8.37 8.59 3dfiA1 LEU 233 HA -0.04 0.05 0.36 -0.75 4.35 3.97 3dfiA1 LEU 233 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.51 3dfiA1 LEU 233 HB3 -0.12 -0.04 0.04 -0.04 1.64 1.48 3dfiA1 LEU 233 HG 0.01 0.09 0.04 -0.04 1.64 1.74 3dfiA1 LEU 233 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3dfiA1 LEU 233 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3dfiA1 ASP 234 H -0.05 0.47 -0.23 -0.55 8.40 8.04 3dfiA1 ASP 234 HA -0.09 0.02 0.75 -0.75 4.63 4.55 3dfiA1 ASP 234 HB2 -0.25 -0.13 -0.04 -0.04 2.71 2.24 3dfiA1 ASP 234 HB3 -0.10 0.13 0.11 -0.04 2.70 2.80 3dfiA1 GLY 235 H -0.02 0.23 -0.52 -0.55 8.43 7.57 3dfiA1 GLY 235 HA2 0.00 0.15 0.45 -0.51 4.01 4.09 3dfiA1 GLY 235 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 3dfiA1 PRO 236 HA 0.00 0.02 0.46 -0.51 4.44 4.41 3dfiA1 PRO 236 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 3dfiA1 PRO 236 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 3dfiA1 PRO 236 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 3dfiA1 PRO 236 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 3dfiA1 PRO 236 HD2 -0.00 0.13 0.25 -0.04 3.68 4.03 3dfiA1 PRO 236 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 3dfiA1 ASN 237 H 0.00 0.13 0.18 -0.55 8.53 8.29 3dfiA1 ASN 237 HA 0.01 -0.01 0.30 -0.75 4.76 4.30 3dfiA1 ASN 237 HB2 0.01 0.16 0.09 -0.04 2.88 3.10 3dfiA1 ASN 237 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 3dfiA1 ASN 237 HD21 0.00 -0.04 -0.15 -0.04 7.03 6.81 3dfiA1 ASN 237 HD22 0.00 0.18 -0.21 -0.04 7.74 7.67 3dfiA1 LYS 238 H -0.00 0.38 -0.65 -0.55 8.42 7.60 3dfiA1 LYS 238 HA 0.04 0.03 0.56 -0.75 4.32 4.19 3dfiA1 ASN 239 H 0.05 0.15 0.10 -0.55 8.53 8.29 3dfiA1 ASN 239 HA -0.00 0.25 0.53 -0.75 4.76 4.79 3dfiA1 LEU 240 H -0.11 0.38 -0.47 -0.55 8.37 7.62 3dfiA1 LEU 240 HA -0.15 0.01 -0.03 -0.75 4.35 3.42 3dfiA1 LEU 240 HB2 -0.24 0.29 0.06 -0.04 1.64 1.71 3dfiA1 LEU 240 HB3 -0.58 -0.02 0.11 -0.04 1.64 1.10 3dfiA1 LEU 240 HG -0.60 -0.02 -0.24 -0.04 1.64 0.74 3dfiA1 LEU 240 HD13 -0.19 0.00 -0.02 -0.04 0.93 0.68 3dfiA1 LEU 240 HD23 -0.41 0.00 -0.17 -0.04 0.89 0.27 3dfiA1 PHE 241 H -0.35 0.15 0.13 -0.55 8.34 7.72 3dfiA1 PHE 241 HA -0.55 0.06 0.38 -0.75 4.62 3.75 3dfiA1 PHE 241 HB2 -0.15 -0.00 0.11 -0.04 3.15 3.06 3dfiA1 PHE 241 HB3 -0.33 0.03 0.02 -0.04 3.06 2.73 3dfiA1 PHE 241 HD2 -0.88 -0.00 0.02 -0.04 7.28 6.37 3dfiA1 PHE 241 HE2 -0.19 0.04 0.00 -0.04 7.38 7.19 3dfiA1 PHE 241 HZ -0.10 0.05 -0.07 -0.04 7.32 7.16 3dfiA1 ALA 242 H 0.07 0.12 0.00 -0.55 8.40 8.05 3dfiA1 ALA 242 HA 0.10 0.02 0.57 -0.75 4.34 4.28 3dfiA1 ALA 242 HB3 0.04 0.03 0.10 -0.04 1.41 1.55 3dfiA1 LYS 243 H -0.03 0.91 -0.17 -0.55 8.42 8.58 3dfiA1 LYS 243 HA -0.03 0.02 0.33 -0.75 4.32 3.89 3dfiA1 LYS 243 HB2 -0.07 -0.11 -0.03 -0.04 1.87 1.62 3dfiA1 LYS 243 HB3 -0.11 0.13 -0.07 -0.04 1.79 1.70 3dfiA1 LYS 243 HG2 -0.42 -0.03 -0.07 -0.04 1.46 0.91 3dfiA1 LYS 243 HG3 -0.26 -0.01 -0.09 -0.04 1.46 1.06 3dfiA1 LYS 243 HD2 -0.13 -0.01 0.04 -0.04 1.69 1.54 3dfiA1 LYS 243 HD3 -0.16 -0.05 0.01 -0.04 1.68 1.44 3dfiA1 LYS 243 HE2 -1.14 -0.05 -0.11 -0.04 2.99 1.64 3dfiA1 LYS 243 HE3 -0.47 0.07 -0.04 -0.04 2.99 2.51 3dfiA1 LEU 244 H -0.04 0.64 -0.12 -0.55 8.37 8.31 3dfiA1 LEU 244 HA 0.09 0.00 0.48 -0.75 4.35 4.18 3dfiA1 LEU 244 HB2 0.01 0.10 0.15 -0.04 1.64 1.85 3dfiA1 LEU 244 HB3 0.29 -0.03 0.02 -0.04 1.64 1.89 3dfiA1 LEU 244 HG -0.16 0.17 0.01 -0.04 1.64 1.62 3dfiA1 LEU 244 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 3dfiA1 LEU 244 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.77 3dfiA1 ASP 245 H 0.21 0.54 -0.08 -0.55 8.40 8.51 3dfiA1 ASP 245 HA 0.39 -0.01 0.53 -0.75 4.63 4.79 3dfiA1 ASP 245 HB2 0.18 0.12 0.24 -0.04 2.71 3.21 3dfiA1 ASP 245 HB3 0.15 -0.03 -0.05 -0.04 2.70 2.73 3dfiA1 GLU 246 H 0.10 0.66 -0.09 -0.55 8.60 8.73 3dfiA1 GLU 246 HA 0.05 0.02 0.49 -0.75 4.29 4.10 3dfiA1 GLU 246 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 3dfiA1 GLU 246 HB3 0.03 0.11 0.16 -0.04 1.99 2.25 3dfiA1 GLU 246 HG2 0.02 0.03 -0.31 -0.04 2.34 2.04 3dfiA1 GLU 246 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 3dfiA1 HIS 247 H 0.13 0.65 -0.03 -0.55 8.41 8.62 3dfiA1 HIS 247 HA -0.02 0.04 0.42 -0.75 4.63 4.31 3dfiA1 HIS 247 HB2 -0.05 0.04 0.15 -0.04 3.26 3.35 3dfiA1 HIS 247 HB3 0.00 0.06 0.20 -0.04 3.20 3.42 3dfiA1 HIS 247 HD2 -0.04 0.03 -0.09 -0.04 6.97 6.82 3dfiA1 HIS 247 HE1 0.03 0.07 -0.17 -0.04 7.75 7.64 3dfiA1 ALA 248 H 0.11 0.55 -0.06 -0.55 8.40 8.47 3dfiA1 ALA 248 HA -0.24 0.02 0.38 -0.75 4.34 3.74 3dfiA1 ALA 248 HB3 -0.20 0.01 0.15 -0.04 1.41 1.33 3dfiA1 ARG 249 H 0.03 0.46 -0.36 -0.55 8.46 8.04 3dfiA1 ARG 249 HA 0.01 0.05 0.22 -0.75 4.34 3.87 3dfiA1 ARG 249 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 3dfiA1 ARG 249 HB3 0.03 0.11 0.19 -0.04 1.80 2.08 3dfiA1 ARG 249 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 3dfiA1 ARG 249 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 3dfiA1 ARG 249 HD2 0.01 0.08 -0.11 -0.04 3.22 3.16 3dfiA1 ARG 249 HD3 0.01 -0.02 -0.33 -0.04 3.22 2.83 3dfiA1 ASN 250 H -0.06 0.64 -0.12 -0.55 8.53 8.45 3dfiA1 ASN 250 HA -0.03 -0.05 0.36 -0.75 4.76 4.28 3dfiA1 ASN 250 HB2 -0.13 0.21 0.15 -0.04 2.88 3.07 3dfiA1 ASN 250 HB3 -0.06 -0.08 -0.00 -0.04 2.79 2.60 3dfiA1 ASN 250 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.87 3dfiA1 ASN 250 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3dfiA1 ALA 251 H -0.17 0.35 -0.40 -0.55 8.40 7.63 3dfiA1 ALA 251 HA -0.10 0.01 0.40 -0.75 4.34 3.90 3dfiA1 ALA 251 HB3 -0.22 0.00 -0.00 -0.04 1.41 1.14 3dfiA1 ALA 252 H -0.05 0.38 -0.40 -0.55 8.40 7.79 3dfiA1 ALA 252 HA 0.04 0.07 0.52 -0.75 4.34 4.21 3dfiA1 ALA 252 HB3 0.18 0.01 -0.02 -0.04 1.41 1.54 3dfiA1 PRO 253 HA 0.02 0.15 0.30 -0.51 4.44 4.39 3dfiA1 PRO 253 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.19 3dfiA1 PRO 253 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 3dfiA1 PRO 253 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 3dfiA1 PRO 253 HG3 -0.00 0.15 0.06 -0.04 2.03 2.20 3dfiA1 PRO 253 HD2 0.02 0.01 0.09 -0.04 3.68 3.76 3dfiA1 PRO 253 HD3 0.00 0.27 -0.12 -0.04 3.65 3.75 3dfiA1 ASP 254 H 0.03 0.08 -0.40 -0.55 8.40 7.56 3dfiA1 ASP 254 HA 0.01 0.18 0.75 -0.75 4.63 4.81 3dfiA1 ASP 254 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.66 3dfiA1 ASP 254 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 3dfiA1 GLY 255 H 0.07 0.45 -0.10 -0.55 8.43 8.30 3dfiA1 GLY 255 HA2 -0.04 0.15 0.56 -0.51 4.01 4.17 3dfiA1 GLY 255 HA3 -0.08 -0.02 0.22 -0.51 4.01 3.62 3dfiA1 GLY 256 H 0.07 0.09 -0.09 -0.55 8.43 7.96 3dfiA1 GLY 256 HA2 0.09 -0.04 0.29 -0.51 4.01 3.84 3dfiA1 GLY 256 HA3 0.11 0.06 0.31 -0.51 4.01 3.98 3dfiA1 TYR 257 H 0.18 0.02 0.12 -0.55 8.29 8.06 3dfiA1 TYR 257 HA -0.00 0.07 0.31 -0.75 4.56 4.19 3dfiA1 TYR 257 HB2 -0.07 -0.04 0.09 -0.04 3.06 3.00 3dfiA1 TYR 257 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.85 3dfiA1 TYR 257 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.96 3dfiA1 TYR 257 HE2 0.11 -0.00 -0.14 -0.04 6.85 6.77 3dfiA1 ASN 258 H -1.12 0.22 0.23 -0.55 8.53 7.32 3dfiA1 ASN 258 HA -0.37 0.27 0.77 -0.75 4.76 4.67 3dfiA1 ASN 258 HB2 -0.79 -0.07 -0.18 -0.04 2.88 1.79 3dfiA1 ASN 258 HB3 -0.86 0.13 -0.36 -0.04 2.79 1.66 3dfiA1 ASN 258 HD21 -0.18 0.30 -0.08 -0.04 7.03 7.03 3dfiA1 ASN 258 HD22 -0.15 0.42 -0.16 -0.04 7.74 7.81 3dfiA1 GLU 259 H -0.31 0.50 0.30 -0.55 8.60 8.54 3dfiA1 GLU 259 HA -0.19 0.13 0.82 -0.75 4.29 4.29 3dfiA1 GLU 259 HB2 -0.10 -0.05 0.09 -0.04 2.09 2.00 3dfiA1 GLU 259 HB3 -0.07 0.14 0.16 -0.04 1.99 2.18 3dfiA1 GLU 259 HG2 -0.01 0.13 -0.03 -0.04 2.34 2.38 3dfiA1 GLU 259 HG3 -0.14 -0.10 -0.52 -0.04 2.34 1.54 3dfiA1 THR 260 H -0.11 0.16 0.21 -0.55 8.28 7.99 3dfiA1 THR 260 HA -0.30 0.33 0.88 -0.75 4.39 4.54 3dfiA1 THR 260 HB -0.25 -0.10 0.13 -0.04 4.32 4.05 3dfiA1 THR 260 HG23 -0.92 0.00 -0.14 -0.04 1.22 0.12 3dfiA1 THR 261 H -0.33 0.63 0.41 -0.55 8.28 8.44 3dfiA1 THR 261 HA -0.02 0.14 0.85 -0.75 4.39 4.61 3dfiA1 THR 261 HB 0.14 -0.01 -0.08 -0.04 4.32 4.33 3dfiA1 THR 261 HG23 0.13 -0.04 -0.27 -0.04 1.22 1.00 3dfiA1 TRP 262 H 0.44 0.62 0.37 -0.55 7.97 8.84 3dfiA1 TRP 262 HA 0.03 0.28 0.94 -0.75 4.62 5.12 3dfiA1 TRP 262 HB2 0.02 -0.11 0.06 -0.04 3.23 3.17 3dfiA1 TRP 262 HB3 0.03 0.16 -0.00 -0.04 3.23 3.37 3dfiA1 TRP 262 HD1 0.03 0.36 -0.21 -0.04 7.22 7.36 3dfiA1 TRP 262 HE1 0.03 0.00 -0.02 -0.04 10.20 10.17 3dfiA1 TRP 262 HE3 0.06 0.24 -0.10 -0.04 7.59 7.75 3dfiA1 TRP 262 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 3dfiA1 TRP 262 HZ3 0.11 -0.10 -0.48 -0.04 7.13 6.62 3dfiA1 TRP 262 HH2 0.09 -0.06 -0.04 -0.04 7.19 7.15 3dfiA1 PRO 263 HA 0.11 0.25 0.87 -0.51 4.44 5.16 3dfiA1 PRO 263 HB2 0.07 0.05 0.05 -0.04 2.28 2.41 3dfiA1 PRO 263 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 3dfiA1 PRO 263 HG2 0.11 -0.12 0.02 -0.04 2.03 2.01 3dfiA1 PRO 263 HG3 0.08 0.07 0.06 -0.04 2.03 2.20 3dfiA1 PRO 263 HD2 0.23 0.12 0.03 -0.04 3.68 4.02 3dfiA1 PRO 263 HD3 0.10 0.20 0.13 -0.04 3.65 4.04 3dfiA1 VAL 264 H 0.06 0.30 0.20 -0.55 8.24 8.25 3dfiA1 VAL 264 HA 0.05 0.18 1.02 -0.75 4.13 4.62 3dfiA1 VAL 264 HB 0.01 0.02 0.04 -0.04 2.12 2.15 3dfiA1 VAL 264 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 3dfiA1 VAL 264 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 3dfiA1 ILE 265 H 0.04 0.68 0.29 -0.55 8.25 8.71 3dfiA1 ILE 265 HA 0.03 0.17 0.95 -0.75 4.18 4.57 3dfiA1 ILE 265 HB 0.07 0.01 -0.05 -0.04 1.89 1.88 3dfiA1 ILE 265 HG12 0.08 0.20 -0.13 -0.04 1.49 1.59 3dfiA1 ILE 265 HG13 0.13 -0.10 -0.06 -0.04 1.21 1.13 3dfiA1 ILE 265 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.77 3dfiA1 ILE 265 HD13 0.07 0.00 -0.14 -0.04 0.88 0.77 3dfiA1 ARG 266 H -0.00 0.21 0.07 -0.55 8.46 8.19 3dfiA1 ARG 266 HA -0.16 0.29 1.02 -0.75 4.34 4.74 3dfiA1 ARG 266 HB2 -0.06 0.00 -0.01 -0.04 1.90 1.79 3dfiA1 ARG 266 HB3 -0.04 -0.01 0.16 -0.04 1.80 1.86 3dfiA1 ARG 266 HG2 -0.13 -0.06 -0.28 -0.04 1.67 1.15 3dfiA1 ARG 266 HG3 -0.12 0.05 -0.09 -0.04 1.67 1.47 3dfiA1 ARG 266 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 3dfiA1 ARG 266 HD3 -0.05 -0.06 -0.13 -0.04 3.22 2.95 3dfiA1 TYR 267 H -0.28 0.29 0.06 -0.55 8.29 7.80 3dfiA1 TYR 267 HA 0.00 0.10 0.59 -0.75 4.56 4.50 3dfiA1 TYR 267 HB2 0.00 -0.02 0.06 -0.04 3.06 3.06 3dfiA1 TYR 267 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.92 3dfiA1 TYR 267 HD2 -0.00 0.00 -0.23 -0.04 7.15 6.88 3dfiA1 TYR 267 HE2 -0.01 0.05 -0.30 -0.04 6.85 6.55 3dfiA1 ALA 268 H -0.40 0.41 -0.08 -0.55 8.40 7.78 3dfiA1 ALA 268 HA -0.01 0.12 0.70 -0.75 4.34 4.39 3dfiA1 ALA 268 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 3dfiA1 ALA 269 H -0.03 0.21 0.11 -0.55 8.40 8.15 3dfiA1 ALA 269 HA -0.06 0.18 0.89 -0.75 4.34 4.60 3dfiA1 ALA 269 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 3dfiA1 GLU 270 H -0.03 0.18 0.02 -0.55 8.60 8.22 3dfiA1 GLU 270 HA -0.01 0.17 0.51 -0.75 4.29 4.21 3dfiA1 GLU 270 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 3dfiA1 GLU 270 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 3dfiA1 GLU 270 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3dfiA1 GLU 270 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33