============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 5 0.840 105.247 -23.414 -88.722 -99.200 -91.000 TYR 10 0.840 91.397 -16.937 -80.476 -99.200 -91.000 HIS 29 0.900 115.892 -23.236 -82.925 -99.200 -91.000 TYR 33 0.840 113.170 -23.202 -73.801 -99.200 -91.000 TRP 34 1.040 104.648 -26.811 -74.522 -99.200 -91.000 TRP6 34 1.020 102.907 -25.746 -75.724 -99.200 -91.000 TYR 35 0.840 108.878 -19.683 -70.964 -99.200 -91.000 HIS 44 0.900 103.764 -20.095 -64.545 -99.200 -91.000 HIS 47 0.900 105.351 -29.781 -68.470 -99.200 -91.000 TYR 48 0.840 113.537 -27.451 -68.065 -99.200 -91.000 TYR 50 0.840 118.182 -29.394 -70.365 -99.200 -91.000 HIS 73 0.900 106.063 -32.916 -84.801 -99.200 -91.000 PHE 74 1.000 108.429 -29.697 -74.971 -99.200 -91.000 HIS 85 0.900 93.939 -27.842 -66.269 -99.200 -91.000 TYR 89 0.840 98.016 -23.536 -71.298 -99.200 -91.000 PHE 96 1.000 123.621 -23.115 -75.763 -99.200 -91.000 PHE 104 1.000 114.450 -17.751 -83.370 -99.200 -91.000 PHE 105 1.000 108.642 -16.913 -76.133 -99.200 -91.000 PHE 121 1.000 74.790 -17.185 -74.086 -99.200 -91.000 PHE 128 1.000 74.803 0.100 -84.757 -99.200 -91.000 HIS 137 0.900 81.919 19.638 -89.469 -99.200 -91.000 PHE 150 1.000 82.663 -10.982 -78.193 -99.200 -91.000 TYR 151 0.840 82.606 -16.276 -71.078 -99.200 -91.000 HIS 154 0.900 88.811 -17.978 -76.453 -99.200 -91.000 TRP 159 1.040 85.680 -2.880 -90.378 -99.200 -91.000 TRP6 159 1.020 83.412 -2.204 -90.706 -99.200 -91.000 TRP 160 1.040 86.208 -9.535 -94.942 -99.200 -91.000 TRP6 160 1.020 87.647 -10.950 -96.179 -99.200 -91.000 HIS 167 0.900 94.416 -5.623 -93.274 -99.200 -91.000 TYR 188 0.840 84.564 -10.792 -72.421 -99.200 -91.000 PHE 200 1.000 85.075 2.835-101.737 -99.200 -91.000 TRP 201 1.040 77.819 6.043 -97.072 -99.200 -91.000 TRP6 201 1.020 77.441 3.830 -96.331 -99.200 -91.000 HIS 207 0.900 78.717 -6.387 -99.667 -99.200 -91.000 PHE 208 1.000 81.246 0.532 -97.843 -99.200 -91.000 PHE 214 1.000 81.898 -17.880 -80.322 -99.200 -91.000 TYR 215 0.840 88.711 -18.944 -83.979 -99.200 -91.000 TRP 223 1.040 73.414 -26.650 -77.266 -99.200 -91.000 TRP6 223 1.020 74.666 -25.198 -75.882 -99.200 -91.000 TRP 240 1.040 74.223 -3.490-100.546 -99.200 -91.000 TRP6 240 1.020 75.459 -4.050-102.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cdfB1 GLU 2 HA -0.03 -0.04 0.14 -0.75 4.29 3.61 2cdfB1 GLU 2 HB2 -0.00 -0.11 0.11 -0.04 2.09 2.05 2cdfB1 GLU 2 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 2cdfB1 GLU 2 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2cdfB1 GLU 2 HG3 0.01 0.02 -0.27 -0.04 2.34 2.06 2cdfB1 ALA 3 H -0.01 0.03 0.07 -0.55 8.40 7.94 2cdfB1 ALA 3 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 2cdfB1 ALA 3 HB3 0.15 0.02 -0.11 -0.04 1.41 1.42 2cdfB1 ASP 4 H -0.15 0.10 0.04 -0.55 8.40 7.84 2cdfB1 ASP 4 HA -0.30 0.17 0.70 -0.75 4.63 4.45 2cdfB1 ASP 4 HB2 -0.21 -0.04 -0.33 -0.04 2.71 2.09 2cdfB1 ASP 4 HB3 -0.43 -0.03 0.16 -0.04 2.70 2.36 2cdfB1 ILE 5 H -0.42 0.29 0.18 -0.55 8.25 7.75 2cdfB1 ILE 5 HA -0.23 0.30 1.07 -0.75 4.18 4.56 2cdfB1 ILE 5 HB -0.13 -0.01 -0.15 -0.04 1.89 1.55 2cdfB1 ILE 5 HG12 -0.07 -0.08 -0.31 -0.04 1.49 0.99 2cdfB1 ILE 5 HG13 -0.07 0.06 -0.11 -0.04 1.21 1.05 2cdfB1 ILE 5 HG23 -0.07 0.01 -0.29 -0.04 0.93 0.55 2cdfB1 ILE 5 HD13 -0.07 0.01 -0.27 -0.04 0.88 0.51 2cdfB1 TYR 6 H 0.04 0.70 0.38 -0.55 8.29 8.86 2cdfB1 TYR 6 HA 0.01 0.12 0.97 -0.75 4.56 4.90 2cdfB1 TYR 6 HB2 0.03 -0.04 0.05 -0.04 3.06 3.05 2cdfB1 TYR 6 HB3 0.02 0.04 -0.05 -0.04 2.98 2.94 2cdfB1 TYR 6 HD2 0.00 0.08 -0.10 -0.04 7.15 7.09 2cdfB1 TYR 6 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 2cdfB1 GLN 7 H 0.11 0.22 0.24 -0.55 8.47 8.50 2cdfB1 GLN 7 HA 0.13 0.36 0.99 -0.75 4.36 5.09 2cdfB1 GLN 7 HB2 0.05 -0.21 0.10 -0.04 2.15 2.05 2cdfB1 GLN 7 HB3 0.10 0.18 -0.19 -0.04 2.02 2.07 2cdfB1 GLN 7 HG2 0.15 0.26 0.08 -0.04 2.40 2.84 2cdfB1 GLN 7 HG3 -0.03 -0.08 -0.08 -0.04 2.39 2.16 2cdfB1 GLN 7 HE21 0.28 0.49 0.23 -0.04 6.97 7.92 2cdfB1 GLN 7 HE22 0.37 0.12 -0.12 -0.04 7.69 8.02 2cdfB1 THR 8 H 0.11 0.46 0.25 -0.55 8.28 8.56 2cdfB1 THR 8 HA 0.02 0.07 0.37 -0.75 4.39 4.09 2cdfB1 THR 8 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 2cdfB1 THR 8 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 2cdfB1 PRO 9 HA -0.01 0.03 0.42 -0.51 4.44 4.37 2cdfB1 PRO 9 HB2 -0.03 0.14 0.06 -0.04 2.28 2.41 2cdfB1 PRO 9 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2cdfB1 PRO 9 HG2 -0.02 0.03 -0.10 -0.04 2.03 1.90 2cdfB1 PRO 9 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2cdfB1 PRO 9 HD2 -0.02 0.11 0.53 -0.04 3.68 4.26 2cdfB1 PRO 9 HD3 -0.01 0.09 0.09 -0.04 3.65 3.78 2cdfB1 ARG 10 H -0.11 0.11 0.18 -0.55 8.46 8.10 2cdfB1 ARG 10 HA -0.21 0.37 0.65 -0.75 4.34 4.39 2cdfB1 ARG 10 HB2 -0.15 -0.01 0.16 -0.04 1.90 1.85 2cdfB1 ARG 10 HB3 -0.29 -0.05 0.14 -0.04 1.80 1.56 2cdfB1 ARG 10 HG2 -1.02 -0.00 -0.11 -0.04 1.67 0.50 2cdfB1 ARG 10 HG3 -0.39 0.11 0.07 -0.04 1.67 1.43 2cdfB1 ARG 10 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.11 2cdfB1 ARG 10 HD3 -0.08 -0.05 0.01 -0.04 3.22 3.06 2cdfB1 TYR 11 H -0.17 0.09 -0.05 -0.55 8.29 7.61 2cdfB1 TYR 11 HA -0.34 0.29 0.90 -0.75 4.56 4.66 2cdfB1 TYR 11 HB2 -0.77 -0.10 0.03 -0.04 3.06 2.19 2cdfB1 TYR 11 HB3 -0.34 0.06 -0.06 -0.04 2.98 2.60 2cdfB1 TYR 11 HD2 -1.18 -0.01 -0.03 -0.04 7.15 5.88 2cdfB1 TYR 11 HE2 -0.19 0.03 -0.03 -0.04 6.85 6.62 2cdfB1 LEU 12 H 0.05 0.75 0.26 -0.55 8.37 8.89 2cdfB1 LEU 12 HA 0.09 0.08 0.48 -0.75 4.35 4.25 2cdfB1 LEU 12 HB2 0.01 0.05 -0.17 -0.04 1.64 1.50 2cdfB1 LEU 12 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.57 2cdfB1 LEU 12 HG 0.04 -0.01 -0.35 -0.04 1.64 1.27 2cdfB1 LEU 12 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2cdfB1 LEU 12 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2cdfB1 VAL 13 H 0.08 0.27 0.07 -0.55 8.24 8.11 2cdfB1 VAL 13 HA 0.09 0.38 1.11 -0.75 4.13 4.96 2cdfB1 VAL 13 HB -0.06 0.01 0.05 -0.04 2.12 2.07 2cdfB1 VAL 13 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2cdfB1 VAL 13 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.82 2cdfB1 ILE 14 H 0.07 0.65 0.31 -0.55 8.25 8.72 2cdfB1 ILE 14 HA 0.05 0.16 0.88 -0.75 4.18 4.51 2cdfB1 ILE 14 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 2cdfB1 ILE 14 HG12 0.04 0.21 -0.26 -0.04 1.49 1.44 2cdfB1 ILE 14 HG13 0.02 -0.01 -0.16 -0.04 1.21 1.02 2cdfB1 ILE 14 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 2cdfB1 ILE 14 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.75 2cdfB1 GLY 15 H 0.05 0.09 0.13 -0.55 8.43 8.15 2cdfB1 GLY 15 HA2 0.07 0.21 0.51 -0.51 4.01 4.28 2cdfB1 GLY 15 HA3 0.06 0.01 0.32 -0.51 4.01 3.89 2cdfB1 THR 16 H 0.05 0.23 0.19 -0.55 8.28 8.19 2cdfB1 THR 16 HA 0.05 0.05 0.35 -0.75 4.39 4.09 2cdfB1 THR 16 HB 0.04 0.01 -0.11 -0.04 4.32 4.21 2cdfB1 THR 16 HG23 0.02 -0.00 0.00 -0.04 1.22 1.21 2cdfB1 GLY 17 H 0.05 0.67 0.28 -0.55 8.43 8.88 2cdfB1 GLY 17 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 2cdfB1 GLY 17 HA3 0.02 0.10 0.55 -0.51 4.01 4.17 2cdfB1 LYS 18 H 0.03 0.19 -0.17 -0.55 8.42 7.91 2cdfB1 LYS 18 HA 0.01 0.10 0.61 -0.75 4.32 4.27 2cdfB1 LYS 18 HB2 0.02 0.00 -0.05 -0.04 1.87 1.80 2cdfB1 LYS 18 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 2cdfB1 LYS 18 HG2 0.03 0.02 -0.33 -0.04 1.46 1.13 2cdfB1 LYS 18 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.34 2cdfB1 LYS 18 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.58 2cdfB1 LYS 18 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 2cdfB1 LYS 18 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2cdfB1 LYS 18 HE3 0.01 0.05 -0.12 -0.04 2.99 2.90 2cdfB1 LYS 19 H -0.01 0.08 0.17 -0.55 8.42 8.10 2cdfB1 LYS 19 HA -0.05 0.31 0.72 -0.75 4.32 4.55 2cdfB1 LYS 19 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 2cdfB1 LYS 19 HB3 -0.03 -0.08 0.12 -0.04 1.79 1.76 2cdfB1 LYS 19 HG2 -0.06 -0.05 -0.36 -0.04 1.46 0.95 2cdfB1 LYS 19 HG3 -0.07 0.02 -0.10 -0.04 1.46 1.26 2cdfB1 LYS 19 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 2cdfB1 LYS 19 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 2cdfB1 LYS 19 HE2 -0.07 -0.02 -0.17 -0.04 2.99 2.70 2cdfB1 LYS 19 HE3 -0.07 -0.01 -0.14 -0.04 2.99 2.73 2cdfB1 ILE 20 H -0.10 0.59 0.26 -0.55 8.25 8.45 2cdfB1 ILE 20 HA -0.08 0.14 0.81 -0.75 4.18 4.30 2cdfB1 ILE 20 HB -0.17 -0.09 0.08 -0.04 1.89 1.66 2cdfB1 ILE 20 HG12 -0.05 0.02 -0.17 -0.04 1.49 1.24 2cdfB1 ILE 20 HG13 -0.05 0.03 -0.62 -0.04 1.21 0.54 2cdfB1 ILE 20 HG23 -0.17 0.00 -0.25 -0.04 0.93 0.48 2cdfB1 ILE 20 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 2cdfB1 THR 21 H -0.10 0.23 0.12 -0.55 8.28 7.98 2cdfB1 THR 21 HA -0.20 0.33 0.99 -0.75 4.39 4.75 2cdfB1 THR 21 HB -0.08 -0.03 0.06 -0.04 4.32 4.22 2cdfB1 THR 21 HG23 -0.10 -0.01 -0.25 -0.04 1.22 0.81 2cdfB1 LEU 22 H -0.32 0.76 0.31 -0.55 8.37 8.58 2cdfB1 LEU 22 HA -0.07 0.22 1.02 -0.75 4.35 4.76 2cdfB1 LEU 22 HB2 -0.59 -0.07 0.12 -0.04 1.64 1.06 2cdfB1 LEU 22 HB3 -0.02 0.08 0.02 -0.04 1.64 1.68 2cdfB1 LEU 22 HG -0.42 -0.06 -0.17 -0.04 1.64 0.96 2cdfB1 LEU 22 HD13 -0.57 -0.00 -0.09 -0.04 0.93 0.22 2cdfB1 LEU 22 HD23 -0.13 0.04 -0.14 -0.04 0.89 0.62 2cdfB1 GLU 23 H 0.08 0.67 0.36 -0.55 8.60 9.16 2cdfB1 GLU 23 HA 0.12 0.04 0.61 -0.75 4.29 4.31 2cdfB1 GLU 23 HB2 0.06 0.06 0.15 -0.04 2.09 2.32 2cdfB1 GLU 23 HB3 0.08 -0.03 -0.05 -0.04 1.99 1.96 2cdfB1 GLU 23 HG2 -0.00 0.05 -0.15 -0.04 2.34 2.19 2cdfB1 GLU 23 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.22 2cdfB1 CYS 24 H 0.24 0.14 0.10 -0.55 8.50 8.43 2cdfB1 CYS 24 HA 0.15 0.30 0.87 -0.75 4.58 5.14 2cdfB1 CYS 24 HB2 0.10 0.03 -0.09 -0.04 2.97 2.97 2cdfB1 CYS 24 HB3 0.24 0.09 0.10 -0.04 2.97 3.36 2cdfB1 SER 25 H 0.17 0.63 0.35 -0.55 8.46 9.07 2cdfB1 SER 25 HA 0.14 0.47 1.09 -0.75 4.49 5.43 2cdfB1 SER 25 HB2 0.12 0.04 0.00 -0.04 3.95 4.07 2cdfB1 SER 25 HB3 0.44 -0.05 -0.14 -0.04 3.93 4.14 2cdfB1 GLN 26 H -0.01 0.62 0.38 -0.55 8.47 8.92 2cdfB1 GLN 26 HA -0.02 0.26 0.86 -0.75 4.36 4.71 2cdfB1 GLN 26 HB2 -0.20 -0.13 0.10 -0.04 2.15 1.87 2cdfB1 GLN 26 HB3 -0.11 -0.02 0.10 -0.04 2.02 1.95 2cdfB1 GLN 26 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.29 2cdfB1 GLN 26 HG3 -0.04 0.11 0.09 -0.04 2.39 2.51 2cdfB1 GLN 26 HE21 -0.03 0.08 -0.03 -0.04 6.97 6.95 2cdfB1 GLN 26 HE22 -0.04 0.16 -0.00 -0.04 7.69 7.77 2cdfB1 THR 27 H -0.05 0.49 0.19 -0.55 8.28 8.37 2cdfB1 THR 27 HA -0.07 0.12 0.91 -0.75 4.39 4.61 2cdfB1 THR 27 HB -0.02 0.07 0.18 -0.04 4.32 4.51 2cdfB1 THR 27 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.10 2cdfB1 MET 28 H -0.26 0.05 -0.18 -0.55 8.47 7.53 2cdfB1 MET 28 HA -0.22 0.31 0.64 -0.75 4.52 4.50 2cdfB1 MET 28 HB2 -1.04 -0.08 -0.03 -0.04 2.15 0.95 2cdfB1 MET 28 HB3 -0.78 0.02 0.00 -0.04 2.03 1.23 2cdfB1 MET 28 HG2 -0.37 0.11 -0.10 -0.04 2.63 2.24 2cdfB1 MET 28 HG3 -0.36 -0.04 -0.18 -0.04 2.56 1.94 2cdfB1 MET 28 HE3 -0.39 -0.00 -0.16 -0.04 2.10 1.51 2cdfB1 GLY 29 H -0.14 0.06 -0.29 -0.55 8.43 7.51 2cdfB1 GLY 29 HA2 -0.05 -0.01 0.16 -0.51 4.01 3.60 2cdfB1 GLY 29 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 2cdfB1 HIS 30 H -0.09 -0.04 -0.26 -0.55 8.41 7.48 2cdfB1 HIS 30 HA -0.00 0.08 0.62 -0.75 4.63 4.57 2cdfB1 HIS 30 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.17 2cdfB1 HIS 30 HB3 -0.01 0.16 0.04 -0.04 3.20 3.35 2cdfB1 HIS 30 HD2 -0.01 0.10 -0.28 -0.04 6.97 6.73 2cdfB1 HIS 30 HE1 -0.24 0.02 -0.15 -0.04 7.75 7.34 2cdfB1 ASP 31 H 0.08 0.12 0.20 -0.55 8.40 8.25 2cdfB1 ASP 31 HA 0.00 0.01 0.53 -0.75 4.63 4.41 2cdfB1 ASP 31 HB2 0.06 -0.09 0.21 -0.04 2.71 2.85 2cdfB1 ASP 31 HB3 0.04 0.33 0.11 -0.04 2.70 3.15 2cdfB1 LYS 32 H -0.00 0.07 0.02 -0.55 8.42 7.95 2cdfB1 LYS 32 HA -0.17 0.47 0.75 -0.75 4.32 4.62 2cdfB1 LYS 32 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.79 2cdfB1 LYS 32 HB3 -0.22 -0.00 -0.06 -0.04 1.79 1.46 2cdfB1 LYS 32 HG2 0.18 0.06 0.00 -0.04 1.46 1.65 2cdfB1 LYS 32 HG3 0.09 -0.06 0.01 -0.04 1.46 1.46 2cdfB1 LYS 32 HD2 0.14 -0.03 -0.05 -0.04 1.69 1.71 2cdfB1 LYS 32 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 2cdfB1 LYS 32 HE2 0.46 0.00 -0.07 -0.04 2.99 3.34 2cdfB1 LYS 32 HE3 0.18 -0.02 -0.08 -0.04 2.99 3.02 2cdfB1 MET 33 H -0.60 0.45 0.38 -0.55 8.47 8.15 2cdfB1 MET 33 HA -0.26 0.21 0.94 -0.75 4.52 4.65 2cdfB1 MET 33 HB2 -0.76 -0.02 -0.01 -0.04 2.15 1.32 2cdfB1 MET 33 HB3 -0.24 -0.00 0.08 -0.04 2.03 1.83 2cdfB1 MET 33 HG2 -0.08 -0.04 0.06 -0.04 2.63 2.53 2cdfB1 MET 33 HG3 -0.17 0.08 -0.57 -0.04 2.56 1.86 2cdfB1 MET 33 HE3 0.04 -0.03 -0.16 -0.04 2.10 1.91 2cdfB1 TYR 34 H 0.05 0.59 0.39 -0.55 8.29 8.77 2cdfB1 TYR 34 HA 0.25 0.18 1.04 -0.75 4.56 5.28 2cdfB1 TYR 34 HB2 0.08 -0.06 -0.12 -0.04 3.06 2.91 2cdfB1 TYR 34 HB3 -0.10 0.05 -0.02 -0.04 2.98 2.87 2cdfB1 TYR 34 HD2 -0.06 0.03 -0.31 -0.04 7.15 6.77 2cdfB1 TYR 34 HE2 -0.08 -0.01 -0.37 -0.04 6.85 6.34 2cdfB1 TRP 35 H 0.43 0.68 0.36 -0.55 7.97 8.89 2cdfB1 TRP 35 HA 0.22 0.27 0.84 -0.75 4.62 5.20 2cdfB1 TRP 35 HB2 0.12 -0.11 0.13 -0.04 3.23 3.33 2cdfB1 TRP 35 HB3 0.13 0.03 -0.02 -0.04 3.23 3.33 2cdfB1 TRP 35 HD1 -0.82 -0.07 -0.27 -0.04 7.22 6.02 2cdfB1 TRP 35 HE1 -0.54 0.57 -0.06 -0.04 10.20 10.14 2cdfB1 TRP 35 HE3 0.19 0.05 -0.20 -0.04 7.59 7.59 2cdfB1 TRP 35 HZ2 -0.05 0.05 -0.17 -0.04 7.44 7.23 2cdfB1 TRP 35 HZ3 0.13 0.03 -0.31 -0.04 7.13 6.94 2cdfB1 TRP 35 HH2 0.01 0.05 -0.25 -0.04 7.19 6.96 2cdfB1 TYR 36 H 0.46 0.78 0.31 -0.55 8.29 9.29 2cdfB1 TYR 36 HA 0.09 0.19 0.80 -0.75 4.56 4.88 2cdfB1 TYR 36 HB2 0.22 0.07 0.03 -0.04 3.06 3.33 2cdfB1 TYR 36 HB3 0.09 -0.02 -0.08 -0.04 2.98 2.93 2cdfB1 TYR 36 HD2 0.10 0.00 -0.40 -0.04 7.15 6.81 2cdfB1 TYR 36 HE2 -0.16 -0.00 -0.17 -0.04 6.85 6.48 2cdfB1 GLN 37 H -0.09 0.56 0.38 -0.55 8.47 8.76 2cdfB1 GLN 37 HA -0.15 0.38 1.00 -0.75 4.36 4.84 2cdfB1 GLN 37 HB2 -0.17 -0.05 -0.08 -0.04 2.15 1.81 2cdfB1 GLN 37 HB3 -0.42 -0.01 0.07 -0.04 2.02 1.62 2cdfB1 GLN 37 HG2 -0.14 -0.08 -0.13 -0.04 2.40 2.01 2cdfB1 GLN 37 HG3 -0.68 0.08 -0.02 -0.04 2.39 1.73 2cdfB1 GLN 37 HE21 0.11 -0.04 -0.06 -0.04 6.97 6.94 2cdfB1 GLN 37 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.52 2cdfB1 GLN 38 H -0.11 0.49 0.20 -0.55 8.47 8.50 2cdfB1 GLN 38 HA 0.09 0.10 0.47 -0.75 4.36 4.27 2cdfB1 GLN 38 HB2 0.02 0.24 -0.16 -0.04 2.15 2.20 2cdfB1 GLN 38 HB3 0.04 -0.06 -0.23 -0.04 2.02 1.73 2cdfB1 GLN 38 HG2 -0.01 -0.08 -0.16 -0.04 2.40 2.11 2cdfB1 GLN 38 HG3 -0.02 -0.04 0.17 -0.04 2.39 2.46 2cdfB1 GLN 38 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2cdfB1 GLN 38 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 2cdfB1 ASP 39 H 0.06 0.08 0.03 -0.55 8.40 8.03 2cdfB1 ASP 39 HA 0.02 0.15 0.57 -0.75 4.63 4.62 2cdfB1 ASP 39 HB2 0.04 -0.10 0.07 -0.04 2.71 2.68 2cdfB1 ASP 39 HB3 0.04 0.05 0.17 -0.04 2.70 2.92 2cdfB1 PRO 40 HA 0.04 0.11 0.48 -0.51 4.44 4.55 2cdfB1 PRO 40 HB2 0.05 -0.07 0.12 -0.04 2.28 2.34 2cdfB1 PRO 40 HB3 0.06 0.05 0.09 -0.04 2.02 2.17 2cdfB1 PRO 40 HG2 0.07 0.04 0.12 -0.04 2.03 2.21 2cdfB1 PRO 40 HG3 0.07 0.07 0.12 -0.04 2.03 2.25 2cdfB1 PRO 40 HD2 0.05 0.08 0.27 -0.04 3.68 4.04 2cdfB1 PRO 40 HD3 0.06 0.19 0.23 -0.04 3.65 4.09 2cdfB1 GLY 41 H 0.03 0.02 -0.22 -0.55 8.43 7.72 2cdfB1 GLY 41 HA2 0.02 0.16 0.44 -0.51 4.01 4.13 2cdfB1 GLY 41 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 2cdfB1 MET 42 H 0.03 0.38 -0.29 -0.55 8.47 8.04 2cdfB1 MET 42 HA 0.01 0.23 1.05 -0.75 4.52 5.06 2cdfB1 MET 42 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 2cdfB1 MET 42 HB3 0.01 -0.03 -0.10 -0.04 2.03 1.87 2cdfB1 MET 42 HG2 0.03 -0.10 -0.05 -0.04 2.63 2.47 2cdfB1 MET 42 HG3 0.05 0.13 -0.02 -0.04 2.56 2.67 2cdfB1 MET 42 HE3 -0.17 -0.01 -0.01 -0.04 2.10 1.86 2cdfB1 GLU 43 H 0.03 0.06 0.14 -0.55 8.60 8.28 2cdfB1 GLU 43 HA 0.01 0.12 0.68 -0.75 4.29 4.34 2cdfB1 GLU 43 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2cdfB1 GLU 43 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2cdfB1 GLU 43 HG2 0.08 0.25 -0.24 -0.04 2.34 2.39 2cdfB1 GLU 43 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2cdfB1 LEU 44 H -0.01 0.08 0.12 -0.55 8.37 8.02 2cdfB1 LEU 44 HA 0.10 0.18 0.53 -0.75 4.35 4.40 2cdfB1 LEU 44 HB2 -0.08 -0.04 0.11 -0.04 1.64 1.59 2cdfB1 LEU 44 HB3 -0.03 -0.03 -0.13 -0.04 1.64 1.41 2cdfB1 LEU 44 HG -0.10 0.04 -0.01 -0.04 1.64 1.52 2cdfB1 LEU 44 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.42 2cdfB1 LEU 44 HD23 0.05 0.01 -0.21 -0.04 0.89 0.69 2cdfB1 HIS 45 H 0.15 0.55 0.38 -0.55 8.41 8.94 2cdfB1 HIS 45 HA 0.23 0.10 0.76 -0.75 4.63 4.96 2cdfB1 HIS 45 HB2 0.07 -0.02 0.09 -0.04 3.26 3.37 2cdfB1 HIS 45 HB3 0.07 0.08 -0.19 -0.04 3.20 3.11 2cdfB1 HIS 45 HD2 0.03 0.12 -0.18 -0.04 6.97 6.89 2cdfB1 HIS 45 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.62 2cdfB1 LEU 46 H 0.14 0.15 0.11 -0.55 8.37 8.22 2cdfB1 LEU 46 HA -0.59 0.14 0.53 -0.75 4.35 3.66 2cdfB1 LEU 46 HB2 -0.21 -0.01 0.09 -0.04 1.64 1.46 2cdfB1 LEU 46 HB3 -0.02 0.03 0.11 -0.04 1.64 1.72 2cdfB1 LEU 46 HG 0.07 -0.07 -0.26 -0.04 1.64 1.34 2cdfB1 LEU 46 HD13 -0.38 0.06 -0.01 -0.04 0.93 0.56 2cdfB1 LEU 46 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 2cdfB1 ILE 47 H -0.07 0.74 0.46 -0.55 8.25 8.83 2cdfB1 ILE 47 HA -0.10 0.17 1.10 -0.75 4.18 4.60 2cdfB1 ILE 47 HB -0.17 -0.03 0.03 -0.04 1.89 1.68 2cdfB1 ILE 47 HG12 0.08 0.03 -0.26 -0.04 1.49 1.30 2cdfB1 ILE 47 HG13 0.23 -0.03 -0.02 -0.04 1.21 1.35 2cdfB1 ILE 47 HG23 -0.15 0.02 -0.09 -0.04 0.93 0.67 2cdfB1 ILE 47 HD13 0.19 -0.01 -0.15 -0.04 0.88 0.88 2cdfB1 HIS 48 H 0.19 0.37 0.37 -0.55 8.41 8.79 2cdfB1 HIS 48 HA 0.06 0.26 0.88 -0.75 4.63 5.07 2cdfB1 HIS 48 HB2 0.19 -0.07 -0.03 -0.04 3.26 3.31 2cdfB1 HIS 48 HB3 0.17 0.06 0.04 -0.04 3.20 3.43 2cdfB1 HIS 48 HD2 -0.10 -0.06 -0.26 -0.04 6.97 6.50 2cdfB1 HIS 48 HE1 -0.05 0.15 -0.01 -0.04 7.75 7.79 2cdfB1 TYR 49 H -0.09 0.63 0.33 -0.55 8.29 8.60 2cdfB1 TYR 49 HA 0.07 0.21 0.61 -0.75 4.56 4.69 2cdfB1 TYR 49 HB2 -0.28 0.04 0.11 -0.04 3.06 2.89 2cdfB1 TYR 49 HB3 0.08 0.02 0.04 -0.04 2.98 3.08 2cdfB1 TYR 49 HD2 -0.29 -0.04 -0.38 -0.04 7.15 6.40 2cdfB1 TYR 49 HE2 -0.28 0.06 -0.23 -0.04 6.85 6.36 2cdfB1 SER 50 H -0.39 0.61 0.31 -0.55 8.46 8.45 2cdfB1 SER 50 HA -0.30 0.04 0.72 -0.75 4.49 4.19 2cdfB1 SER 50 HB2 -0.71 -0.01 -0.10 -0.04 3.95 3.09 2cdfB1 SER 50 HB3 -0.90 -0.03 0.12 -0.04 3.93 3.08 2cdfB1 TYR 51 H -0.14 0.12 0.06 -0.55 8.29 7.78 2cdfB1 TYR 51 HA -0.04 0.06 0.54 -0.75 4.56 4.37 2cdfB1 TYR 51 HB2 0.01 0.01 0.03 -0.04 3.06 3.07 2cdfB1 TYR 51 HB3 0.02 0.01 0.04 -0.04 2.98 3.01 2cdfB1 TYR 51 HD2 0.05 0.03 -0.07 -0.04 7.15 7.12 2cdfB1 TYR 51 HE2 0.10 0.01 -0.08 -0.04 6.85 6.84 2cdfB1 GLY 52 H -0.05 0.18 -0.10 -0.55 8.43 7.91 2cdfB1 GLY 52 HA2 -0.04 0.26 0.34 -0.51 4.01 4.07 2cdfB1 GLY 52 HA3 0.02 0.04 0.48 -0.51 4.01 4.03 2cdfB1 VAL 53 H -0.01 0.08 0.06 -0.55 8.24 7.83 2cdfB1 VAL 53 HA 0.01 0.12 0.37 -0.75 4.13 3.88 2cdfB1 VAL 53 HB 0.01 -0.03 0.05 -0.04 2.12 2.10 2cdfB1 VAL 53 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 2cdfB1 VAL 53 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.59 2cdfB1 ASN 54 H 0.02 0.73 0.35 -0.55 8.53 9.08 2cdfB1 ASN 54 HA 0.02 -0.01 0.38 -0.75 4.76 4.39 2cdfB1 ASN 54 HB2 0.02 0.27 0.23 -0.04 2.88 3.35 2cdfB1 ASN 54 HB3 0.02 -0.05 0.17 -0.04 2.79 2.89 2cdfB1 ASN 54 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2cdfB1 ASN 54 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2cdfB1 SER 55 H -0.00 0.48 -0.39 -0.55 8.46 7.99 2cdfB1 SER 55 HA -0.00 0.14 0.87 -0.75 4.49 4.74 2cdfB1 SER 55 HB2 0.07 0.06 -0.04 -0.04 3.95 4.01 2cdfB1 SER 55 HB3 0.02 0.11 0.09 -0.04 3.93 4.10 2cdfB1 THR 56 H -0.05 0.28 0.11 -0.55 8.28 8.07 2cdfB1 THR 56 HA -0.02 0.20 0.66 -0.75 4.39 4.48 2cdfB1 THR 56 HB 0.04 0.01 -0.06 -0.04 4.32 4.26 2cdfB1 THR 56 HG23 0.12 0.01 -0.35 -0.04 1.22 0.97 2cdfB1 GLU 57 H -0.29 0.86 0.35 -0.55 8.60 8.97 2cdfB1 GLU 57 HA -0.22 0.18 1.03 -0.75 4.29 4.53 2cdfB1 GLU 57 HB2 -1.87 -0.02 -0.04 -0.04 2.09 0.12 2cdfB1 GLU 57 HB3 -0.81 0.10 -0.06 -0.04 1.99 1.18 2cdfB1 GLU 57 HG2 -0.38 -0.11 -0.30 -0.04 2.34 1.51 2cdfB1 GLU 57 HG3 -0.36 -0.02 -0.11 -0.04 2.34 1.82 2cdfB1 LYS 58 H -0.10 0.15 0.16 -0.55 8.42 8.08 2cdfB1 LYS 58 HA -0.13 0.22 0.94 -0.75 4.32 4.60 2cdfB1 LYS 58 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 2cdfB1 LYS 58 HB3 -0.02 -0.08 -0.11 -0.04 1.79 1.53 2cdfB1 LYS 58 HG2 -0.18 0.19 0.16 -0.04 1.46 1.59 2cdfB1 LYS 58 HG3 -0.08 -0.03 0.11 -0.04 1.46 1.42 2cdfB1 LYS 58 HD2 0.02 -0.13 0.07 -0.04 1.69 1.62 2cdfB1 LYS 58 HD3 -0.00 0.08 0.15 -0.04 1.68 1.86 2cdfB1 LYS 58 HE2 0.04 0.20 0.13 -0.04 2.99 3.33 2cdfB1 LYS 58 HE3 0.07 -0.04 0.09 -0.04 2.99 3.07 2cdfB1 GLY 59 H -0.08 0.56 -0.29 -0.55 8.43 8.07 2cdfB1 GLY 59 HA2 0.25 0.09 0.60 -0.51 4.01 4.44 2cdfB1 GLY 59 HA3 0.14 -0.03 -0.08 -0.51 4.01 3.53 2cdfB1 ASP 60 H -0.06 0.33 -0.00 -0.55 8.40 8.12 2cdfB1 ASP 60 HA 0.06 0.08 0.76 -0.75 4.63 4.77 2cdfB1 ASP 60 HB2 0.17 0.24 -0.00 -0.04 2.71 3.07 2cdfB1 ASP 60 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 2cdfB1 LEU 61 H 0.03 0.17 0.07 -0.55 8.37 8.09 2cdfB1 LEU 61 HA 0.01 0.12 0.39 -0.75 4.35 4.11 2cdfB1 LEU 61 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 2cdfB1 LEU 61 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 2cdfB1 LEU 61 HG 0.03 -0.03 0.03 -0.04 1.64 1.64 2cdfB1 LEU 61 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 2cdfB1 LEU 61 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 2cdfB1 SER 62 H 0.03 0.00 -0.13 -0.55 8.46 7.82 2cdfB1 SER 62 HA 0.03 0.11 0.33 -0.75 4.49 4.20 2cdfB1 SER 62 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2cdfB1 SER 62 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2cdfB1 SER 63 H 0.03 0.12 -0.37 -0.55 8.46 7.69 2cdfB1 SER 63 HA 0.08 -0.06 0.36 -0.75 4.49 4.11 2cdfB1 SER 63 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 2cdfB1 SER 63 HB3 -0.08 0.18 0.15 -0.04 3.93 4.14 2cdfB1 GLU 64 H 0.10 0.07 0.13 -0.55 8.60 8.36 2cdfB1 GLU 64 HA 0.04 0.30 0.92 -0.75 4.29 4.80 2cdfB1 GLU 64 HB2 0.05 -0.04 0.20 -0.04 2.09 2.26 2cdfB1 GLU 64 HB3 0.07 0.08 0.07 -0.04 1.99 2.18 2cdfB1 GLU 64 HG2 0.24 -0.05 0.06 -0.04 2.34 2.55 2cdfB1 GLU 64 HG3 0.18 -0.05 0.06 -0.04 2.34 2.49 2cdfB1 SER 65 H 0.07 0.06 -0.29 -0.55 8.46 7.76 2cdfB1 SER 65 HA -0.14 0.22 0.95 -0.75 4.49 4.77 2cdfB1 SER 65 HB2 -0.20 0.06 -0.02 -0.04 3.95 3.75 2cdfB1 SER 65 HB3 -0.10 -0.05 -0.02 -0.04 3.93 3.72 2cdfB1 THR 66 H -0.22 0.57 0.34 -0.55 8.28 8.42 2cdfB1 THR 66 HA -0.28 0.21 0.70 -0.75 4.39 4.26 2cdfB1 THR 66 HB -0.14 0.06 0.11 -0.04 4.32 4.31 2cdfB1 THR 66 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.98 2cdfB1 VAL 67 H -0.35 0.20 0.14 -0.55 8.24 7.68 2cdfB1 VAL 67 HA -0.37 0.34 0.95 -0.75 4.13 4.30 2cdfB1 VAL 67 HB -0.44 0.09 -0.00 -0.04 2.12 1.72 2cdfB1 VAL 67 HG13 -0.82 -0.00 -0.24 -0.04 0.97 -0.14 2cdfB1 VAL 67 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.65 2cdfB1 SER 68 H -0.06 0.48 0.21 -0.55 8.46 8.54 2cdfB1 SER 68 HA 0.05 0.10 0.29 -0.75 4.49 4.17 2cdfB1 SER 68 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2cdfB1 SER 68 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 2cdfB1 ARG 69 H 0.08 0.17 -0.03 -0.55 8.46 8.13 2cdfB1 ARG 69 HA 0.17 0.32 0.91 -0.75 4.34 4.98 2cdfB1 ARG 69 HB2 0.14 0.05 -0.14 -0.04 1.90 1.91 2cdfB1 ARG 69 HB3 0.03 -0.12 0.21 -0.04 1.80 1.88 2cdfB1 ARG 69 HG2 -0.09 0.08 -0.33 -0.04 1.67 1.29 2cdfB1 ARG 69 HG3 0.01 -0.14 -0.26 -0.04 1.67 1.24 2cdfB1 ARG 69 HD2 0.16 0.32 0.24 -0.04 3.22 3.90 2cdfB1 ARG 69 HD3 -0.31 -0.10 -0.04 -0.04 3.22 2.74 2cdfB1 ILE 70 H 0.09 0.19 0.11 -0.55 8.25 8.10 2cdfB1 ILE 70 HA 0.04 0.16 0.94 -0.75 4.18 4.57 2cdfB1 ILE 70 HB 0.04 0.02 0.10 -0.04 1.89 2.00 2cdfB1 ILE 70 HG12 0.05 -0.00 -0.03 -0.04 1.49 1.47 2cdfB1 ILE 70 HG13 0.08 0.01 -0.04 -0.04 1.21 1.22 2cdfB1 ILE 70 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.84 2cdfB1 ILE 70 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 2cdfB1 ARG 71 H 0.09 0.21 0.19 -0.55 8.46 8.40 2cdfB1 ARG 71 HA 0.02 0.19 0.80 -0.75 4.34 4.59 2cdfB1 ARG 71 HB2 0.10 -0.06 0.10 -0.04 1.90 2.01 2cdfB1 ARG 71 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.86 2cdfB1 ARG 71 HG2 0.12 -0.09 -0.25 -0.04 1.67 1.41 2cdfB1 ARG 71 HG3 0.22 0.03 -0.03 -0.04 1.67 1.85 2cdfB1 ARG 71 HD2 0.05 0.26 -0.06 -0.04 3.22 3.42 2cdfB1 ARG 71 HD3 0.06 0.00 -0.04 -0.04 3.22 3.21 2cdfB1 THR 72 H -0.02 0.17 0.12 -0.55 8.28 8.00 2cdfB1 THR 72 HA -0.03 0.12 0.40 -0.75 4.39 4.13 2cdfB1 THR 72 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 2cdfB1 THR 72 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.95 2cdfB1 GLU 73 H -0.11 -0.04 -0.13 -0.55 8.60 7.76 2cdfB1 GLU 73 HA -0.13 0.21 0.47 -0.75 4.29 4.08 2cdfB1 GLU 73 HB2 -0.25 -0.12 0.12 -0.04 2.09 1.80 2cdfB1 GLU 73 HB3 -0.90 0.01 -0.04 -0.04 1.99 1.02 2cdfB1 GLU 73 HG2 -0.14 0.24 0.19 -0.04 2.34 2.58 2cdfB1 GLU 73 HG3 -0.15 -0.04 0.05 -0.04 2.34 2.16 2cdfB1 HIS 74 H -0.03 0.11 -0.25 -0.55 8.41 7.69 2cdfB1 HIS 74 HA 0.11 0.36 1.08 -0.75 4.63 5.42 2cdfB1 HIS 74 HB2 0.07 -0.10 0.08 -0.04 3.26 3.28 2cdfB1 HIS 74 HB3 0.09 0.02 0.02 -0.04 3.20 3.29 2cdfB1 HIS 74 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.90 2cdfB1 HIS 74 HE1 0.02 0.01 -0.10 -0.04 7.75 7.64 2cdfB1 PHE 75 H 0.33 0.54 0.23 -0.55 8.34 8.89 2cdfB1 PHE 75 HA 0.14 0.29 0.86 -0.75 4.62 5.16 2cdfB1 PHE 75 HB2 0.05 0.06 -0.19 -0.04 3.15 3.03 2cdfB1 PHE 75 HB3 0.08 -0.06 0.11 -0.04 3.06 3.15 2cdfB1 PHE 75 HD2 -0.03 0.12 -0.07 -0.04 7.28 7.26 2cdfB1 PHE 75 HE2 0.10 -0.08 -0.36 -0.04 7.38 7.00 2cdfB1 PHE 75 HZ 0.10 -0.07 -0.38 -0.04 7.32 6.93 2cdfB1 PRO 76 HA 0.14 0.19 0.69 -0.51 4.44 4.94 2cdfB1 PRO 76 HB2 -0.08 0.03 -0.14 -0.04 2.28 2.05 2cdfB1 PRO 76 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2cdfB1 PRO 76 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 2cdfB1 PRO 76 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.98 2cdfB1 PRO 76 HD2 0.16 0.45 0.20 -0.04 3.68 4.46 2cdfB1 PRO 76 HD3 0.19 -0.00 -0.13 -0.04 3.65 3.66 2cdfB1 LEU 77 H -0.30 0.58 0.36 -0.55 8.37 8.46 2cdfB1 LEU 77 HA -0.63 0.26 0.87 -0.75 4.35 4.09 2cdfB1 LEU 77 HB2 -2.18 0.05 -0.05 -0.04 1.64 -0.59 2cdfB1 LEU 77 HB3 -1.24 -0.05 0.18 -0.04 1.64 0.49 2cdfB1 LEU 77 HG -1.50 -0.02 -0.11 -0.04 1.64 -0.03 2cdfB1 LEU 77 HD13 -0.63 -0.00 -0.36 -0.04 0.93 -0.10 2cdfB1 LEU 77 HD23 -0.66 0.02 -0.16 -0.04 0.89 0.06 2cdfB1 THR 78 H -0.38 0.84 0.39 -0.55 8.28 8.59 2cdfB1 THR 78 HA -0.25 0.32 1.15 -0.75 4.39 4.85 2cdfB1 THR 78 HB -0.19 -0.03 0.07 -0.04 4.32 4.13 2cdfB1 THR 78 HG23 -0.13 -0.02 -0.23 -0.04 1.22 0.80 2cdfB1 LEU 79 H -0.23 0.78 0.31 -0.55 8.37 8.68 2cdfB1 LEU 79 HA -0.22 0.18 0.86 -0.75 4.35 4.42 2cdfB1 LEU 79 HB2 -0.25 -0.00 0.15 -0.04 1.64 1.50 2cdfB1 LEU 79 HB3 -0.31 -0.03 -0.08 -0.04 1.64 1.18 2cdfB1 LEU 79 HG -0.40 -0.01 -0.26 -0.04 1.64 0.93 2cdfB1 LEU 79 HD13 -0.41 0.00 -0.11 -0.04 0.93 0.37 2cdfB1 LEU 79 HD23 -0.75 0.02 -0.09 -0.04 0.89 0.03 2cdfB1 GLU 80 H -0.09 0.28 0.05 -0.55 8.60 8.29 2cdfB1 GLU 80 HA -0.06 0.02 0.30 -0.75 4.29 3.79 2cdfB1 GLU 80 HB2 -0.05 0.01 0.06 -0.04 2.09 2.06 2cdfB1 GLU 80 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 2cdfB1 GLU 80 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 2cdfB1 GLU 80 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2cdfB1 SER 81 H -0.00 0.08 -0.36 -0.55 8.46 7.63 2cdfB1 SER 81 HA 0.02 0.22 0.39 -0.75 4.49 4.37 2cdfB1 SER 81 HB2 0.02 -0.05 -0.27 -0.04 3.95 3.61 2cdfB1 SER 81 HB3 0.06 -0.04 0.03 -0.04 3.93 3.94 2cdfB1 ALA 82 H 0.05 0.72 -0.07 -0.55 8.40 8.55 2cdfB1 ALA 82 HA 0.37 0.00 0.41 -0.75 4.34 4.37 2cdfB1 ALA 82 HB3 0.08 -0.02 0.04 -0.04 1.41 1.47 2cdfB1 ARG 83 H 0.15 0.17 0.22 -0.55 8.46 8.45 2cdfB1 ARG 83 HA -0.02 0.20 0.68 -0.75 4.34 4.45 2cdfB1 ARG 83 HB2 -0.42 -0.09 0.07 -0.04 1.90 1.42 2cdfB1 ARG 83 HB3 -0.11 0.02 0.14 -0.04 1.80 1.81 2cdfB1 ARG 83 HG2 -0.01 0.09 -0.21 -0.04 1.67 1.50 2cdfB1 ARG 83 HG3 -0.05 0.15 -0.06 -0.04 1.67 1.67 2cdfB1 ARG 83 HD2 -0.09 -0.05 0.01 -0.04 3.22 3.05 2cdfB1 ARG 83 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 2cdfB1 PRO 84 HA 0.05 0.29 0.48 -0.51 4.44 4.74 2cdfB1 PRO 84 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 2cdfB1 PRO 84 HB3 0.05 0.09 0.15 -0.04 2.02 2.27 2cdfB1 PRO 84 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2cdfB1 PRO 84 HG3 0.03 -0.04 0.03 -0.04 2.03 2.01 2cdfB1 PRO 84 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 2cdfB1 PRO 84 HD3 0.01 0.14 0.07 -0.04 3.65 3.82 2cdfB1 SER 85 H -0.10 0.05 -0.38 -0.55 8.46 7.48 2cdfB1 SER 85 HA 0.01 0.13 0.38 -0.75 4.49 4.26 2cdfB1 SER 85 HB2 -0.02 0.04 0.07 -0.04 3.95 3.99 2cdfB1 SER 85 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92 2cdfB1 HIS 86 H -0.09 0.44 -0.40 -0.55 8.41 7.82 2cdfB1 HIS 86 HA 0.14 0.09 0.54 -0.75 4.63 4.64 2cdfB1 HIS 86 HB2 0.07 0.09 0.02 -0.04 3.26 3.40 2cdfB1 HIS 86 HB3 0.11 -0.01 0.02 -0.04 3.20 3.27 2cdfB1 HIS 86 HD2 0.09 0.04 -0.12 -0.04 6.97 6.93 2cdfB1 HIS 86 HE1 0.01 0.43 0.05 -0.04 7.75 8.19 2cdfB1 THR 87 H 0.13 0.43 -0.20 -0.55 8.28 8.09 2cdfB1 THR 87 HA 0.19 0.11 0.48 -0.75 4.39 4.42 2cdfB1 THR 87 HB 0.11 0.06 0.26 -0.04 4.32 4.71 2cdfB1 THR 87 HG23 0.13 0.01 0.04 -0.04 1.22 1.36 2cdfB1 SER 88 H 0.20 0.53 0.46 -0.55 8.46 9.11 2cdfB1 SER 88 HA 0.03 0.06 0.75 -0.75 4.49 4.58 2cdfB1 SER 88 HB2 0.04 0.15 -0.72 -0.04 3.95 3.38 2cdfB1 SER 88 HB3 -0.58 -0.04 -0.24 -0.04 3.93 3.03 2cdfB1 GLN 89 H -0.10 0.24 0.09 -0.55 8.47 8.15 2cdfB1 GLN 89 HA 0.06 0.31 1.05 -0.75 4.36 5.03 2cdfB1 GLN 89 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 2cdfB1 GLN 89 HB3 -0.02 0.12 0.21 -0.04 2.02 2.28 2cdfB1 GLN 89 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.25 2cdfB1 GLN 89 HG3 0.03 -0.07 -0.35 -0.04 2.39 1.97 2cdfB1 GLN 89 HE21 -0.05 0.02 -0.38 -0.04 6.97 6.51 2cdfB1 GLN 89 HE22 0.06 0.08 -0.11 -0.04 7.69 7.68 2cdfB1 TYR 90 H 0.26 0.66 0.29 -0.55 8.29 8.95 2cdfB1 TYR 90 HA 0.23 0.27 1.08 -0.75 4.56 5.38 2cdfB1 TYR 90 HB2 0.16 0.00 0.16 -0.04 3.06 3.35 2cdfB1 TYR 90 HB3 0.33 -0.02 -0.02 -0.04 2.98 3.23 2cdfB1 TYR 90 HD2 0.02 0.06 -0.13 -0.04 7.15 7.07 2cdfB1 TYR 90 HE2 -0.01 0.06 -0.07 -0.04 6.85 6.78 2cdfB1 LEU 91 H 0.36 0.67 0.24 -0.55 8.37 9.09 2cdfB1 LEU 91 HA 0.18 0.06 0.93 -0.75 4.35 4.77 2cdfB1 LEU 91 HB2 0.24 -0.05 0.00 -0.04 1.64 1.79 2cdfB1 LEU 91 HB3 0.34 0.06 -0.10 -0.04 1.64 1.91 2cdfB1 LEU 91 HG 0.08 -0.05 -0.39 -0.04 1.64 1.25 2cdfB1 LEU 91 HD13 -0.10 0.00 -0.15 -0.04 0.93 0.64 2cdfB1 LEU 91 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.72 2cdfB1 CYS 92 H -0.15 0.08 0.17 -0.55 8.50 8.05 2cdfB1 CYS 92 HA -0.72 0.34 0.96 -0.75 4.58 4.41 2cdfB1 CYS 92 HB2 -2.31 0.03 0.04 -0.04 2.97 0.69 2cdfB1 CYS 92 HB3 -0.52 -0.12 0.09 -0.04 2.97 2.39 2cdfB1 ALA 93 H -0.15 0.53 0.39 -0.55 8.40 8.61 2cdfB1 ALA 93 HA -0.22 0.24 0.88 -0.75 4.34 4.49 2cdfB1 ALA 93 HB3 -0.62 -0.01 -0.13 -0.04 1.41 0.60 2cdfB1 SER 94 H 0.03 0.53 0.37 -0.55 8.46 8.84 2cdfB1 SER 94 HA 0.10 0.26 0.74 -0.75 4.49 4.83 2cdfB1 SER 94 HB2 0.20 0.10 0.15 -0.04 3.95 4.36 2cdfB1 SER 94 HB3 0.05 -0.02 0.02 -0.04 3.93 3.94 2cdfB1 SER 95 H 0.07 0.54 0.21 -0.55 8.46 8.73 2cdfB1 SER 95 HA -0.04 0.32 0.72 -0.75 4.49 4.73 2cdfB1 SER 95 HB2 -0.12 -0.02 -0.27 -0.04 3.95 3.49 2cdfB1 SER 95 HB3 0.03 -0.02 -0.41 -0.04 3.93 3.49 2cdfB1 GLU 96 H -0.20 0.47 0.28 -0.55 8.60 8.60 2cdfB1 GLU 96 HA -0.12 0.05 0.46 -0.75 4.29 3.92 2cdfB1 GLU 96 HB2 -0.55 0.03 -0.16 -0.04 2.09 1.37 2cdfB1 GLU 96 HB3 -0.06 0.03 -0.09 -0.04 1.99 1.83 2cdfB1 GLU 96 HG2 0.10 0.00 0.10 -0.04 2.34 2.49 2cdfB1 GLU 96 HG3 0.05 -0.04 0.21 -0.04 2.34 2.52 2cdfB1 PHE 97 H 0.29 0.15 0.10 -0.55 8.34 8.34 2cdfB1 PHE 97 HA -0.02 0.21 0.39 -0.75 4.62 4.44 2cdfB1 PHE 97 HB2 -0.02 0.02 0.17 -0.04 3.15 3.28 2cdfB1 PHE 97 HB3 -0.01 -0.07 -0.09 -0.04 3.06 2.84 2cdfB1 PHE 97 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 2cdfB1 PHE 97 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.30 2cdfB1 PHE 97 HZ -0.03 0.03 -0.05 -0.04 7.32 7.22 2cdfB1 ARG 98 H 0.03 0.79 0.29 -0.55 8.46 9.02 2cdfB1 ARG 98 HA 0.07 0.12 0.88 -0.75 4.34 4.66 2cdfB1 ARG 98 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 2cdfB1 ARG 98 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 2cdfB1 ARG 98 HG2 0.05 -0.10 -0.59 -0.04 1.67 0.99 2cdfB1 ARG 98 HG3 0.07 0.03 -0.05 -0.04 1.67 1.68 2cdfB1 ARG 98 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.22 2cdfB1 ARG 98 HD3 0.07 0.04 -0.05 -0.04 3.22 3.24 2cdfB1 ASP 99 H 0.04 0.18 0.10 -0.55 8.40 8.18 2cdfB1 ASP 99 HA 0.03 0.04 0.32 -0.75 4.63 4.26 2cdfB1 ASP 99 HB2 0.01 0.19 0.30 -0.04 2.71 3.17 2cdfB1 ASP 99 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 2cdfB1 GLY 100 H 0.08 0.06 -0.19 -0.55 8.43 7.83 2cdfB1 GLY 100 HA2 0.13 -0.01 0.19 -0.51 4.01 3.81 2cdfB1 GLY 100 HA3 0.06 0.10 0.36 -0.51 4.01 4.01 2cdfB1 ASN 101 H 0.06 0.11 -0.64 -0.55 8.53 7.51 2cdfB1 ASN 101 HA -0.01 0.16 0.91 -0.75 4.76 5.07 2cdfB1 ASN 101 HB2 -0.02 0.18 0.04 -0.04 2.88 3.05 2cdfB1 ASN 101 HB3 -0.06 0.01 -0.14 -0.04 2.79 2.56 2cdfB1 ASN 101 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 2cdfB1 ASN 101 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 2cdfB1 GLU 102 H -0.16 0.18 0.04 -0.55 8.60 8.11 2cdfB1 GLU 102 HA -0.41 0.11 0.45 -0.75 4.29 3.69 2cdfB1 GLU 102 HB2 -0.37 -0.01 0.05 -0.04 2.09 1.72 2cdfB1 GLU 102 HB3 -0.20 0.02 0.13 -0.04 1.99 1.89 2cdfB1 GLU 102 HG2 -0.16 0.01 -0.12 -0.04 2.34 2.02 2cdfB1 GLU 102 HG3 -0.22 0.02 -0.27 -0.04 2.34 1.83 2cdfB1 LYS 103 H -0.17 0.68 0.36 -0.55 8.42 8.74 2cdfB1 LYS 103 HA -0.19 0.09 0.74 -0.75 4.32 4.20 2cdfB1 LYS 103 HB2 -0.09 -0.00 0.23 -0.04 1.87 1.96 2cdfB1 LYS 103 HB3 -0.28 0.04 0.00 -0.04 1.79 1.52 2cdfB1 LYS 103 HG2 -0.12 -0.01 -0.05 -0.04 1.46 1.25 2cdfB1 LYS 103 HG3 -0.08 0.09 -0.06 -0.04 1.46 1.37 2cdfB1 LYS 103 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.66 2cdfB1 LYS 103 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.57 2cdfB1 LYS 103 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2cdfB1 LYS 103 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.87 2cdfB1 LEU 104 H -0.24 0.14 0.16 -0.55 8.37 7.90 2cdfB1 LEU 104 HA -0.16 0.30 0.86 -0.75 4.35 4.60 2cdfB1 LEU 104 HB2 -0.23 -0.03 0.06 -0.04 1.64 1.41 2cdfB1 LEU 104 HB3 -0.50 0.00 -0.12 -0.04 1.64 0.98 2cdfB1 LEU 104 HG -0.43 0.04 -0.25 -0.04 1.64 0.96 2cdfB1 LEU 104 HD13 -0.32 -0.01 -0.28 -0.04 0.93 0.27 2cdfB1 LEU 104 HD23 -0.59 -0.01 -0.15 -0.04 0.89 0.10 2cdfB1 PHE 105 H 0.01 0.65 0.38 -0.55 8.34 8.82 2cdfB1 PHE 105 HA 0.00 0.13 0.80 -0.75 4.62 4.80 2cdfB1 PHE 105 HB2 0.01 -0.05 0.12 -0.04 3.15 3.18 2cdfB1 PHE 105 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.99 2cdfB1 PHE 105 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2cdfB1 PHE 105 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.29 2cdfB1 PHE 105 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2cdfB1 PHE 106 H 0.24 0.18 0.15 -0.55 8.34 8.37 2cdfB1 PHE 106 HA -0.01 0.18 0.89 -0.75 4.62 4.93 2cdfB1 PHE 106 HB2 -0.05 -0.05 0.08 -0.04 3.15 3.09 2cdfB1 PHE 106 HB3 -0.05 0.25 0.03 -0.04 3.06 3.26 2cdfB1 PHE 106 HD2 -0.09 0.02 -0.16 -0.04 7.28 7.01 2cdfB1 PHE 106 HE2 -0.27 -0.01 -0.16 -0.04 7.38 6.89 2cdfB1 PHE 106 HZ -0.59 -0.02 -0.14 -0.04 7.32 6.54 2cdfB1 GLY 107 H 0.02 0.58 0.25 -0.55 8.43 8.73 2cdfB1 GLY 107 HA2 -0.00 0.19 0.69 -0.51 4.01 4.37 2cdfB1 GLY 107 HA3 -0.00 -0.07 0.30 -0.51 4.01 3.72 2cdfB1 SER 108 H 0.01 0.11 0.16 -0.55 8.46 8.20 2cdfB1 SER 108 HA 0.00 0.18 0.60 -0.75 4.49 4.51 2cdfB1 SER 108 HB2 -0.03 0.04 0.20 -0.04 3.95 4.12 2cdfB1 SER 108 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.98 2cdfB1 GLY 109 H 0.04 -0.13 -0.27 -0.55 8.43 7.53 2cdfB1 GLY 109 HA2 0.11 0.15 0.40 -0.51 4.01 4.17 2cdfB1 GLY 109 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 2cdfB1 THR 110 H 0.18 0.45 0.30 -0.55 8.28 8.67 2cdfB1 THR 110 HA -0.08 0.27 0.73 -0.75 4.39 4.55 2cdfB1 THR 110 HB 0.16 -0.14 0.09 -0.04 4.32 4.40 2cdfB1 THR 110 HG23 -0.01 -0.02 -0.41 -0.04 1.22 0.74 2cdfB1 GLN 111 H -0.25 0.79 0.15 -0.55 8.47 8.61 2cdfB1 GLN 111 HA 0.03 0.17 0.91 -0.75 4.36 4.71 2cdfB1 GLN 111 HB2 -0.23 0.03 0.14 -0.04 2.15 2.05 2cdfB1 GLN 111 HB3 -0.34 -0.06 0.29 -0.04 2.02 1.88 2cdfB1 GLN 111 HG2 0.03 0.02 -0.01 -0.04 2.40 2.41 2cdfB1 GLN 111 HG3 0.14 -0.00 -0.17 -0.04 2.39 2.31 2cdfB1 GLN 111 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 2cdfB1 GLN 111 HE22 0.06 0.03 0.03 -0.04 7.69 7.76 2cdfB1 LEU 112 H 0.19 0.73 0.31 -0.55 8.37 9.05 2cdfB1 LEU 112 HA 0.13 0.16 0.83 -0.75 4.35 4.73 2cdfB1 LEU 112 HB2 0.09 -0.03 -0.09 -0.04 1.64 1.57 2cdfB1 LEU 112 HB3 0.35 0.04 0.16 -0.04 1.64 2.15 2cdfB1 LEU 112 HG 0.15 -0.09 -0.49 -0.04 1.64 1.17 2cdfB1 LEU 112 HD13 0.03 0.04 -0.13 -0.04 0.93 0.82 2cdfB1 LEU 112 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.69 2cdfB1 SER 113 H 0.22 1.01 0.41 -0.55 8.46 9.55 2cdfB1 SER 113 HA 0.14 0.10 0.94 -0.75 4.49 4.91 2cdfB1 SER 113 HB2 0.03 0.02 -0.02 -0.04 3.95 3.95 2cdfB1 SER 113 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 2cdfB1 VAL 114 H 0.12 0.20 0.08 -0.55 8.24 8.09 2cdfB1 VAL 114 HA 0.09 0.29 0.89 -0.75 4.13 4.65 2cdfB1 VAL 114 HB 0.10 -0.03 -0.04 -0.04 2.12 2.11 2cdfB1 VAL 114 HG13 0.08 -0.02 -0.65 -0.04 0.97 0.34 2cdfB1 VAL 114 HG23 0.15 0.00 -0.26 -0.04 0.95 0.79 2cdfB1 LEU 115 H 0.08 0.75 0.15 -0.55 8.37 8.81 2cdfB1 LEU 115 HA 0.10 0.15 0.95 -0.75 4.35 4.79 2cdfB1 LEU 115 HB2 0.11 0.02 -0.19 -0.04 1.64 1.54 2cdfB1 LEU 115 HB3 0.13 -0.04 -0.15 -0.04 1.64 1.54 2cdfB1 LEU 115 HG 0.11 -0.05 -0.48 -0.04 1.64 1.18 2cdfB1 LEU 115 HD13 0.20 0.02 -0.19 -0.04 0.93 0.93 2cdfB1 LEU 115 HD23 0.22 0.04 -0.11 -0.04 0.89 1.00 2cdfB1 GLU 116 H 0.07 0.21 0.16 -0.55 8.60 8.49 2cdfB1 GLU 116 HA 0.04 0.07 0.60 -0.75 4.29 4.24 2cdfB1 GLU 116 HB2 0.04 -0.00 0.17 -0.04 2.09 2.25 2cdfB1 GLU 116 HB3 0.02 0.03 0.03 -0.04 1.99 2.04 2cdfB1 GLU 116 HG2 0.02 0.02 0.09 -0.04 2.34 2.43 2cdfB1 GLU 116 HG3 0.03 -0.02 0.08 -0.04 2.34 2.38 2cdfB1 ASP 117 H 0.07 0.14 -0.15 -0.55 8.40 7.91 2cdfB1 ASP 117 HA 0.03 0.17 0.85 -0.75 4.63 4.92 2cdfB1 ASP 117 HB2 0.02 0.05 -0.10 -0.04 2.71 2.65 2cdfB1 ASP 117 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 2cdfB1 LEU 118 H 0.07 0.24 0.08 -0.55 8.37 8.21 2cdfB1 LEU 118 HA 0.16 0.14 0.42 -0.75 4.35 4.31 2cdfB1 LEU 118 HB2 0.15 -0.02 0.12 -0.04 1.64 1.85 2cdfB1 LEU 118 HB3 0.40 0.09 0.03 -0.04 1.64 2.12 2cdfB1 LEU 118 HG 0.18 0.07 0.01 -0.04 1.64 1.85 2cdfB1 LEU 118 HD13 0.11 -0.00 -0.24 -0.04 0.93 0.76 2cdfB1 LEU 118 HD23 0.12 0.01 0.04 -0.04 0.89 1.03 2cdfB1 ASN 119 H 0.03 -0.00 -0.33 -0.55 8.53 7.68 2cdfB1 ASN 119 HA 0.08 0.17 0.49 -0.75 4.76 4.75 2cdfB1 ASN 119 HB2 -0.15 -0.07 0.06 -0.04 2.88 2.68 2cdfB1 ASN 119 HB3 -0.03 0.00 -0.03 -0.04 2.79 2.70 2cdfB1 ASN 119 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 2cdfB1 ASN 119 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 2cdfB1 LYS 120 H 0.10 0.24 -0.47 -0.55 8.42 7.74 2cdfB1 LYS 120 HA 0.20 0.15 0.61 -0.75 4.32 4.53 2cdfB1 LYS 120 HB2 0.16 0.04 0.00 -0.04 1.87 2.04 2cdfB1 LYS 120 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 2cdfB1 LYS 120 HG2 0.06 0.01 -0.09 -0.04 1.46 1.39 2cdfB1 LYS 120 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 2cdfB1 LYS 120 HD2 -0.10 0.08 0.01 -0.04 1.69 1.64 2cdfB1 LYS 120 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 2cdfB1 LYS 120 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2cdfB1 LYS 120 HE3 0.07 -0.07 0.05 -0.04 2.99 3.00 2cdfB1 VAL 121 H 0.07 0.31 -0.45 -0.55 8.24 7.62 2cdfB1 VAL 121 HA 0.32 0.24 0.75 -0.75 4.13 4.68 2cdfB1 VAL 121 HB 0.06 0.03 0.16 -0.04 2.12 2.33 2cdfB1 VAL 121 HG13 0.22 0.02 0.04 -0.04 0.97 1.20 2cdfB1 VAL 121 HG23 0.16 -0.06 -0.07 -0.04 0.95 0.95 2cdfB1 PHE 122 H 0.33 0.54 0.34 -0.55 8.34 9.00 2cdfB1 PHE 122 HA 0.00 0.13 0.85 -0.75 4.62 4.85 2cdfB1 PHE 122 HB2 0.08 -0.08 0.10 -0.04 3.15 3.21 2cdfB1 PHE 122 HB3 -0.00 0.16 0.05 -0.04 3.06 3.23 2cdfB1 PHE 122 HD2 0.07 0.03 -0.16 -0.04 7.28 7.19 2cdfB1 PHE 122 HE2 0.06 -0.09 -0.03 -0.04 7.38 7.27 2cdfB1 PHE 122 HZ 0.06 -0.11 -0.01 -0.04 7.32 7.22 2cdfB1 PRO 123 HA -1.67 0.11 0.63 -0.51 4.44 3.00 2cdfB1 PRO 123 HB2 -0.26 0.09 -0.01 -0.04 2.28 2.06 2cdfB1 PRO 123 HB3 -0.31 0.04 -0.00 -0.04 2.02 1.70 2cdfB1 PRO 123 HG2 -0.07 0.03 -0.07 -0.04 2.03 1.88 2cdfB1 PRO 123 HG3 -0.09 0.00 -0.03 -0.04 2.03 1.87 2cdfB1 PRO 123 HD2 0.09 0.07 0.18 -0.04 3.68 3.98 2cdfB1 PRO 123 HD3 -0.09 0.11 0.10 -0.04 3.65 3.73 2cdfB1 PRO 124 HA 0.12 0.25 0.47 -0.51 4.44 4.77 2cdfB1 PRO 124 HB2 -0.02 0.02 -0.13 -0.04 2.28 2.10 2cdfB1 PRO 124 HB3 -0.04 -0.04 -0.06 -0.04 2.02 1.85 2cdfB1 PRO 124 HG2 -0.13 0.01 -0.01 -0.04 2.03 1.86 2cdfB1 PRO 124 HG3 -0.20 0.00 -0.09 -0.04 2.03 1.71 2cdfB1 PRO 124 HD2 -0.52 0.08 0.16 -0.04 3.68 3.35 2cdfB1 PRO 124 HD3 -0.60 0.14 0.08 -0.04 3.65 3.24 2cdfB1 GLU 125 H 0.06 0.67 0.34 -0.55 8.60 9.12 2cdfB1 GLU 125 HA -0.01 0.14 0.67 -0.75 4.29 4.34 2cdfB1 GLU 125 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 2cdfB1 GLU 125 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2cdfB1 GLU 125 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 2cdfB1 GLU 125 HG3 0.01 0.14 -0.04 -0.04 2.34 2.41 2cdfB1 VAL 126 H -0.01 0.23 0.05 -0.55 8.24 7.97 2cdfB1 VAL 126 HA 0.02 0.35 1.03 -0.75 4.13 4.77 2cdfB1 VAL 126 HB -0.05 -0.00 -0.29 -0.04 2.12 1.74 2cdfB1 VAL 126 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.56 2cdfB1 VAL 126 HG23 -0.05 0.05 -0.40 -0.04 0.95 0.51 2cdfB1 ALA 127 H 0.06 0.65 0.30 -0.55 8.40 8.85 2cdfB1 ALA 127 HA -0.09 0.14 0.80 -0.75 4.34 4.43 2cdfB1 ALA 127 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.23 2cdfB1 VAL 128 H -0.13 0.21 0.12 -0.55 8.24 7.88 2cdfB1 VAL 128 HA 0.14 0.27 0.99 -0.75 4.13 4.77 2cdfB1 VAL 128 HB 0.03 0.00 -0.09 -0.04 2.12 2.02 2cdfB1 VAL 128 HG13 0.22 -0.01 -0.31 -0.04 0.97 0.83 2cdfB1 VAL 128 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.70 2cdfB1 PHE 129 H 0.38 0.92 0.31 -0.55 8.34 9.40 2cdfB1 PHE 129 HA 0.03 0.09 0.87 -0.75 4.62 4.87 2cdfB1 PHE 129 HB2 0.02 -0.05 0.14 -0.04 3.15 3.22 2cdfB1 PHE 129 HB3 -0.00 0.03 0.06 -0.04 3.06 3.11 2cdfB1 PHE 129 HD2 0.03 0.07 -0.11 -0.04 7.28 7.23 2cdfB1 PHE 129 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 2cdfB1 PHE 129 HZ 0.02 0.01 -0.08 -0.04 7.32 7.23 2cdfB1 GLU 130 H 0.06 0.11 0.12 -0.55 8.60 8.34 2cdfB1 GLU 130 HA -0.27 0.09 0.41 -0.75 4.29 3.77 2cdfB1 GLU 130 HB2 0.06 -0.06 0.08 -0.04 2.09 2.14 2cdfB1 GLU 130 HB3 0.03 0.09 0.01 -0.04 1.99 2.07 2cdfB1 GLU 130 HG2 0.30 0.01 -0.05 -0.04 2.34 2.56 2cdfB1 GLU 130 HG3 0.12 -0.01 0.01 -0.04 2.34 2.43 2cdfB1 PRO 131 HA -0.30 0.20 0.41 -0.51 4.44 4.24 2cdfB1 PRO 131 HB2 -0.77 0.02 -0.08 -0.04 2.28 1.41 2cdfB1 PRO 131 HB3 -0.48 -0.15 0.04 -0.04 2.02 1.39 2cdfB1 PRO 131 HG2 -2.05 0.04 -0.10 -0.04 2.03 -0.13 2cdfB1 PRO 131 HG3 -0.85 0.02 -0.43 -0.04 2.03 0.74 2cdfB1 PRO 131 HD2 -2.20 0.12 0.08 -0.04 3.68 1.64 2cdfB1 PRO 131 HD3 -1.21 0.12 0.10 -0.04 3.65 2.62 2cdfB1 SER 132 H -0.13 0.12 0.23 -0.55 8.46 8.13 2cdfB1 SER 132 HA -0.04 0.14 0.70 -0.75 4.49 4.54 2cdfB1 SER 132 HB2 -0.04 0.15 0.17 -0.04 3.95 4.20 2cdfB1 SER 132 HB3 -0.05 0.02 0.24 -0.04 3.93 4.10 2cdfB1 GLU 133 H 0.01 0.25 0.21 -0.55 8.60 8.52 2cdfB1 GLU 133 HA 0.03 0.11 0.58 -0.75 4.29 4.25 2cdfB1 GLU 133 HB2 0.07 0.11 0.14 -0.04 2.09 2.37 2cdfB1 GLU 133 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 2cdfB1 GLU 133 HG2 0.05 0.04 0.00 -0.04 2.34 2.39 2cdfB1 GLU 133 HG3 0.04 -0.04 -0.16 -0.04 2.34 2.15 2cdfB1 ALA 134 H 0.00 0.09 -0.11 -0.55 8.40 7.83 2cdfB1 ALA 134 HA 0.02 0.12 0.50 -0.75 4.34 4.22 2cdfB1 ALA 134 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2cdfB1 GLU 135 H -0.01 0.02 -0.29 -0.55 8.60 7.76 2cdfB1 GLU 135 HA 0.04 0.09 0.64 -0.75 4.29 4.31 2cdfB1 GLU 135 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.09 2cdfB1 GLU 135 HB3 -0.06 0.14 0.22 -0.04 1.99 2.24 2cdfB1 GLU 135 HG2 -0.02 0.08 -0.11 -0.04 2.34 2.25 2cdfB1 GLU 135 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2cdfB1 ILE 136 H -0.01 0.45 0.01 -0.55 8.25 8.15 2cdfB1 ILE 136 HA 0.01 0.08 0.41 -0.75 4.18 3.93 2cdfB1 ILE 136 HB 0.04 0.00 0.20 -0.04 1.89 2.10 2cdfB1 ILE 136 HG12 0.04 -0.09 -0.13 -0.04 1.49 1.27 2cdfB1 ILE 136 HG13 -0.08 0.01 -0.01 -0.04 1.21 1.10 2cdfB1 ILE 136 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 2cdfB1 ILE 136 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.67 2cdfB1 SER 137 H 0.05 0.70 0.05 -0.55 8.46 8.72 2cdfB1 SER 137 HA 0.05 0.04 0.43 -0.75 4.49 4.26 2cdfB1 SER 137 HB2 0.05 -0.01 0.07 -0.04 3.95 4.02 2cdfB1 SER 137 HB3 0.05 -0.03 0.10 -0.04 3.93 4.00 2cdfB1 HIS 138 H 0.12 0.24 -0.50 -0.55 8.41 7.73 2cdfB1 HIS 138 HA 0.00 0.11 0.65 -0.75 4.63 4.65 2cdfB1 HIS 138 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.30 2cdfB1 HIS 138 HB3 -0.01 0.09 0.15 -0.04 3.20 3.39 2cdfB1 HIS 138 HD2 0.00 -0.00 0.07 -0.04 6.97 6.99 2cdfB1 HIS 138 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2cdfB1 THR 139 H 0.02 0.27 0.02 -0.55 8.28 8.04 2cdfB1 THR 139 HA -0.17 0.19 0.74 -0.75 4.39 4.40 2cdfB1 THR 139 HB 0.01 0.00 0.03 -0.04 4.32 4.31 2cdfB1 THR 139 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2cdfB1 GLN 140 H 0.00 0.43 0.16 -0.55 8.47 8.52 2cdfB1 GLN 140 HA 0.02 0.08 0.38 -0.75 4.36 4.09 2cdfB1 GLN 140 HB2 -0.01 0.27 0.00 -0.04 2.15 2.37 2cdfB1 GLN 140 HB3 0.01 -0.14 0.30 -0.04 2.02 2.15 2cdfB1 GLN 140 HG2 -0.00 -0.00 -0.03 -0.04 2.40 2.33 2cdfB1 GLN 140 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 2cdfB1 GLN 140 HE21 -0.01 0.16 -0.19 -0.04 6.97 6.89 2cdfB1 GLN 140 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.44 2cdfB1 LYS 141 H -0.00 0.27 -0.10 -0.55 8.42 8.03 2cdfB1 LYS 141 HA 0.01 0.00 0.88 -0.75 4.32 4.46 2cdfB1 LYS 141 HB2 -0.03 -0.01 -0.16 -0.04 1.87 1.63 2cdfB1 LYS 141 HB3 -0.04 0.03 -0.10 -0.04 1.79 1.64 2cdfB1 LYS 141 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.24 2cdfB1 LYS 141 HG3 -0.02 0.10 -0.48 -0.04 1.46 1.02 2cdfB1 LYS 141 HD2 -0.03 0.04 -0.10 -0.04 1.69 1.56 2cdfB1 LYS 141 HD3 -0.04 -0.03 -0.13 -0.04 1.68 1.45 2cdfB1 LYS 141 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2cdfB1 LYS 141 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.81 2cdfB1 ALA 142 H -0.05 0.82 0.17 -0.55 8.40 8.79 2cdfB1 ALA 142 HA -0.17 0.08 0.83 -0.75 4.34 4.32 2cdfB1 ALA 142 HB3 -0.20 0.01 -0.13 -0.04 1.41 1.05 2cdfB1 THR 143 H -0.20 0.12 0.13 -0.55 8.28 7.78 2cdfB1 THR 143 HA -0.22 0.29 1.04 -0.75 4.39 4.74 2cdfB1 THR 143 HB -0.12 -0.05 0.05 -0.04 4.32 4.16 2cdfB1 THR 143 HG23 -0.11 0.03 -0.23 -0.04 1.22 0.88 2cdfB1 LEU 144 H -0.35 0.78 0.35 -0.55 8.37 8.60 2cdfB1 LEU 144 HA -0.20 0.25 0.81 -0.75 4.35 4.45 2cdfB1 LEU 144 HB2 -0.53 -0.03 0.16 -0.04 1.64 1.20 2cdfB1 LEU 144 HB3 0.05 0.02 -0.06 -0.04 1.64 1.62 2cdfB1 LEU 144 HG -0.65 0.01 -0.06 -0.04 1.64 0.90 2cdfB1 LEU 144 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.24 2cdfB1 LEU 144 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 2cdfB1 VAL 145 H 0.13 0.50 0.25 -0.55 8.24 8.57 2cdfB1 VAL 145 HA 0.24 0.33 1.14 -0.75 4.13 5.08 2cdfB1 VAL 145 HB 0.09 -0.05 0.09 -0.04 2.12 2.21 2cdfB1 VAL 145 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 2cdfB1 VAL 145 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 2cdfB1 CYS 146 H 0.41 0.66 0.31 -0.55 8.50 9.34 2cdfB1 CYS 146 HA 0.18 0.30 1.05 -0.75 4.58 5.35 2cdfB1 CYS 146 HB2 -0.53 -0.04 -0.05 -0.04 2.97 2.31 2cdfB1 CYS 146 HB3 -0.08 -0.04 0.08 -0.04 2.97 2.88 2cdfB1 LEU 147 H 0.23 0.64 0.26 -0.55 8.37 8.95 2cdfB1 LEU 147 HA 0.11 0.24 1.04 -0.75 4.35 4.98 2cdfB1 LEU 147 HB2 0.43 -0.02 0.10 -0.04 1.64 2.11 2cdfB1 LEU 147 HB3 0.17 0.01 -0.10 -0.04 1.64 1.68 2cdfB1 LEU 147 HG -0.07 -0.04 -0.14 -0.04 1.64 1.35 2cdfB1 LEU 147 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2cdfB1 LEU 147 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2cdfB1 ALA 148 H 0.11 0.71 0.31 -0.55 8.40 8.98 2cdfB1 ALA 148 HA 0.08 0.41 0.98 -0.75 4.34 5.06 2cdfB1 ALA 148 HB3 0.06 -0.01 0.04 -0.04 1.41 1.45 2cdfB1 THR 149 H 0.14 0.65 0.36 -0.55 8.28 8.89 2cdfB1 THR 149 HA 0.11 0.19 1.16 -0.75 4.39 5.10 2cdfB1 THR 149 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2cdfB1 THR 149 HG23 0.07 -0.02 -0.28 -0.04 1.22 0.95 2cdfB1 GLY 150 H -0.09 0.33 0.21 -0.55 8.43 8.34 2cdfB1 GLY 150 HA2 -0.13 -0.06 0.27 -0.51 4.01 3.59 2cdfB1 GLY 150 HA3 -0.06 0.07 0.25 -0.51 4.01 3.76 2cdfB1 PHE 151 H -0.14 0.16 -0.19 -0.55 8.34 7.62 2cdfB1 PHE 151 HA 0.03 0.38 0.46 -0.75 4.62 4.73 2cdfB1 PHE 151 HB2 -0.03 0.13 -0.06 -0.04 3.15 3.16 2cdfB1 PHE 151 HB3 -0.10 -0.06 -0.27 -0.04 3.06 2.59 2cdfB1 PHE 151 HD2 0.11 0.11 -0.34 -0.04 7.28 7.13 2cdfB1 PHE 151 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.12 2cdfB1 PHE 151 HZ 0.05 0.00 -0.29 -0.04 7.32 7.04 2cdfB1 TYR 152 H 0.39 0.65 0.31 -0.55 8.29 9.09 2cdfB1 TYR 152 HA 0.39 -0.07 0.37 -0.75 4.56 4.50 2cdfB1 TYR 152 HB2 0.15 -0.03 -0.14 -0.04 3.06 2.99 2cdfB1 TYR 152 HB3 0.30 0.19 0.13 -0.04 2.98 3.56 2cdfB1 TYR 152 HD2 0.15 0.14 -0.09 -0.04 7.15 7.31 2cdfB1 TYR 152 HE2 0.14 -0.06 -0.07 -0.04 6.85 6.81 2cdfB1 PRO 153 HA -1.02 0.13 0.28 -0.51 4.44 3.33 2cdfB1 PRO 153 HB2 -0.62 -0.01 -0.01 -0.04 2.28 1.60 2cdfB1 PRO 153 HB3 -0.76 0.03 0.05 -0.04 2.02 1.30 2cdfB1 PRO 153 HG2 -0.91 0.05 -0.07 -0.04 2.03 1.07 2cdfB1 PRO 153 HG3 -0.46 -0.01 0.02 -0.04 2.03 1.54 2cdfB1 PRO 153 HD2 -0.00 0.19 0.39 -0.04 3.68 4.22 2cdfB1 PRO 153 HD3 -0.07 0.06 0.13 -0.04 3.65 3.73 2cdfB1 ASP 154 H -0.13 0.16 -0.00 -0.55 8.40 7.87 2cdfB1 ASP 154 HA 0.26 0.10 0.42 -0.75 4.63 4.65 2cdfB1 ASP 154 HB2 -0.93 0.02 0.05 -0.04 2.71 1.81 2cdfB1 ASP 154 HB3 -0.10 0.01 0.16 -0.04 2.70 2.72 2cdfB1 HIS 155 H 0.17 0.53 -0.22 -0.55 8.41 8.34 2cdfB1 HIS 155 HA -0.45 0.19 0.82 -0.75 4.63 4.44 2cdfB1 HIS 155 HB2 -0.23 0.16 0.09 -0.04 3.26 3.23 2cdfB1 HIS 155 HB3 -0.57 -0.08 0.10 -0.04 3.20 2.61 2cdfB1 HIS 155 HD2 -0.02 -0.03 -0.19 -0.04 6.97 6.69 2cdfB1 HIS 155 HE1 0.08 -0.00 -0.27 -0.04 7.75 7.52 2cdfB1 VAL 156 H -0.13 0.29 -0.04 -0.55 8.24 7.81 2cdfB1 VAL 156 HA -0.08 0.39 1.07 -0.75 4.13 4.75 2cdfB1 VAL 156 HB -0.26 -0.02 -0.13 -0.04 2.12 1.67 2cdfB1 VAL 156 HG13 -0.45 -0.02 -0.23 -0.04 0.97 0.22 2cdfB1 VAL 156 HG23 -0.37 -0.02 -0.19 -0.04 0.95 0.33 2cdfB1 GLU 157 H -0.02 0.58 0.24 -0.55 8.60 8.86 2cdfB1 GLU 157 HA 0.05 0.17 0.80 -0.75 4.29 4.55 2cdfB1 GLU 157 HB2 0.13 -0.07 0.13 -0.04 2.09 2.24 2cdfB1 GLU 157 HB3 0.12 0.02 -0.02 -0.04 1.99 2.08 2cdfB1 GLU 157 HG2 0.18 0.06 0.00 -0.04 2.34 2.54 2cdfB1 GLU 157 HG3 0.22 0.01 -0.49 -0.04 2.34 2.04 2cdfB1 LEU 158 H 0.02 0.20 0.09 -0.55 8.37 8.13 2cdfB1 LEU 158 HA -0.05 0.35 1.01 -0.75 4.35 4.90 2cdfB1 LEU 158 HB2 -0.06 -0.03 -0.07 -0.04 1.64 1.44 2cdfB1 LEU 158 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2cdfB1 LEU 158 HG -0.22 0.04 -0.14 -0.04 1.64 1.28 2cdfB1 LEU 158 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 2cdfB1 LEU 158 HD23 -0.32 -0.01 -0.34 -0.04 0.89 0.18 2cdfB1 SER 159 H -0.02 0.75 0.42 -0.55 8.46 9.07 2cdfB1 SER 159 HA 0.02 0.15 0.73 -0.75 4.49 4.62 2cdfB1 SER 159 HB2 -0.07 -0.00 0.05 -0.04 3.95 3.88 2cdfB1 SER 159 HB3 0.11 0.06 -0.12 -0.04 3.93 3.94 2cdfB1 TRP 160 H 0.03 0.27 0.24 -0.55 7.97 7.96 2cdfB1 TRP 160 HA 0.13 0.28 0.97 -0.75 4.62 5.25 2cdfB1 TRP 160 HB2 -0.11 0.08 0.13 -0.04 3.23 3.29 2cdfB1 TRP 160 HB3 -0.00 -0.02 -0.08 -0.04 3.23 3.09 2cdfB1 TRP 160 HD1 -0.01 0.03 -0.15 -0.04 7.22 7.05 2cdfB1 TRP 160 HE1 0.02 -0.04 -0.36 -0.04 10.20 9.78 2cdfB1 TRP 160 HE3 0.13 0.01 -0.21 -0.04 7.59 7.48 2cdfB1 TRP 160 HZ2 0.03 0.04 -0.38 -0.04 7.44 7.10 2cdfB1 TRP 160 HZ3 0.09 -0.02 -0.28 -0.04 7.13 6.88 2cdfB1 TRP 160 HH2 0.03 0.01 -0.47 -0.04 7.19 6.72 2cdfB1 TRP 161 H 0.51 0.61 0.27 -0.55 7.97 8.81 2cdfB1 TRP 161 HA 0.07 0.23 0.67 -0.75 4.62 4.84 2cdfB1 TRP 161 HB2 0.04 -0.01 0.02 -0.04 3.23 3.24 2cdfB1 TRP 161 HB3 0.04 -0.06 -0.27 -0.04 3.23 2.89 2cdfB1 TRP 161 HD1 -0.01 0.09 -0.42 -0.04 7.22 6.83 2cdfB1 TRP 161 HE1 -0.02 0.01 -0.22 -0.04 10.20 9.93 2cdfB1 TRP 161 HE3 0.02 0.02 -0.59 -0.04 7.59 7.00 2cdfB1 TRP 161 HZ2 0.02 0.02 -0.09 -0.04 7.44 7.35 2cdfB1 TRP 161 HZ3 0.02 0.08 -0.00 -0.04 7.13 7.19 2cdfB1 TRP 161 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2cdfB1 VAL 162 H 0.08 0.65 0.20 -0.55 8.24 8.61 2cdfB1 VAL 162 HA -0.04 0.35 1.16 -0.75 4.13 4.84 2cdfB1 VAL 162 HB 0.03 0.02 0.10 -0.04 2.12 2.24 2cdfB1 VAL 162 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 2cdfB1 VAL 162 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.94 2cdfB1 ASN 163 H -0.09 0.62 0.32 -0.55 8.53 8.82 2cdfB1 ASN 163 HA 0.01 0.04 0.38 -0.75 4.76 4.43 2cdfB1 ASN 163 HB2 0.05 0.09 -0.02 -0.04 2.88 2.96 2cdfB1 ASN 163 HB3 0.03 0.02 0.24 -0.04 2.79 3.04 2cdfB1 ASN 163 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.85 2cdfB1 ASN 163 HD22 0.10 0.02 -0.03 -0.04 7.74 7.79 2cdfB1 GLY 164 H 0.18 0.09 -0.41 -0.55 8.43 7.74 2cdfB1 GLY 164 HA2 0.18 -0.01 0.16 -0.51 4.01 3.83 2cdfB1 GLY 164 HA3 0.12 0.11 0.35 -0.51 4.01 4.08 2cdfB1 LYS 165 H 0.19 0.39 -0.44 -0.55 8.42 8.01 2cdfB1 LYS 165 HA 0.24 0.13 0.93 -0.75 4.32 4.86 2cdfB1 LYS 165 HB2 0.05 0.10 0.03 -0.04 1.87 2.00 2cdfB1 LYS 165 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 2cdfB1 LYS 165 HG2 0.11 0.01 -0.06 -0.04 1.46 1.48 2cdfB1 LYS 165 HG3 0.09 0.08 -0.23 -0.04 1.46 1.36 2cdfB1 LYS 165 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2cdfB1 LYS 165 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2cdfB1 LYS 165 HE2 0.05 0.07 -0.01 -0.04 2.99 3.06 2cdfB1 LYS 165 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 2cdfB1 GLU 166 H -0.49 0.12 0.14 -0.55 8.60 7.81 2cdfB1 GLU 166 HA -1.11 0.21 0.62 -0.75 4.29 3.26 2cdfB1 GLU 166 HB2 -2.03 -0.03 0.10 -0.04 2.09 0.10 2cdfB1 GLU 166 HB3 -0.62 -0.03 0.08 -0.04 1.99 1.38 2cdfB1 GLU 166 HG2 -0.79 0.12 0.05 -0.04 2.34 1.68 2cdfB1 GLU 166 HG3 -1.29 0.02 0.08 -0.04 2.34 1.11 2cdfB1 VAL 167 H -0.40 0.57 0.38 -0.55 8.24 8.24 2cdfB1 VAL 167 HA -0.22 0.18 1.13 -0.75 4.13 4.47 2cdfB1 VAL 167 HB -0.12 -0.02 0.06 -0.04 2.12 2.00 2cdfB1 VAL 167 HG13 -0.08 0.03 -0.08 -0.04 0.97 0.79 2cdfB1 VAL 167 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 2cdfB1 HIS 168 H -0.06 -0.02 0.23 -0.55 8.41 8.02 2cdfB1 HIS 168 HA -0.02 0.19 0.79 -0.75 4.63 4.84 2cdfB1 HIS 168 HB2 -0.05 -0.03 0.08 -0.04 3.26 3.22 2cdfB1 HIS 168 HB3 -0.03 0.02 0.07 -0.04 3.20 3.22 2cdfB1 HIS 168 HD2 -0.01 0.02 0.04 -0.04 6.97 6.98 2cdfB1 HIS 168 HE1 -0.10 -0.00 -0.10 -0.04 7.75 7.50 2cdfB1 SER 169 H -0.01 -0.05 0.19 -0.55 8.46 8.04 2cdfB1 SER 169 HA -0.02 0.09 0.58 -0.75 4.49 4.38 2cdfB1 SER 169 HB2 -0.03 0.01 0.15 -0.04 3.95 4.05 2cdfB1 SER 169 HB3 -0.06 -0.00 0.16 -0.04 3.93 3.98 2cdfB1 GLY 170 H -0.05 0.13 0.22 -0.55 8.43 8.18 2cdfB1 GLY 170 HA2 -0.07 -0.00 0.36 -0.51 4.01 3.78 2cdfB1 GLY 170 HA3 -0.11 0.20 0.49 -0.51 4.01 4.08 2cdfB1 VAL 171 H -0.05 0.30 -0.26 -0.55 8.24 7.68 2cdfB1 VAL 171 HA -0.16 0.34 0.97 -0.75 4.13 4.52 2cdfB1 VAL 171 HB 0.02 0.11 0.03 -0.04 2.12 2.24 2cdfB1 VAL 171 HG13 0.21 -0.02 -0.18 -0.04 0.97 0.95 2cdfB1 VAL 171 HG23 -0.19 0.04 -0.22 -0.04 0.95 0.54 2cdfB1 CYS 172 H 0.04 0.49 0.32 -0.55 8.50 8.80 2cdfB1 CYS 172 HA 0.06 0.14 0.49 -0.75 4.58 4.51 2cdfB1 CYS 172 HB2 0.01 0.01 -0.09 -0.04 2.97 2.86 2cdfB1 CYS 172 HB3 0.03 -0.07 0.01 -0.04 2.97 2.90 2cdfB1 THR 173 H 0.09 0.30 0.14 -0.55 8.28 8.26 2cdfB1 THR 173 HA 0.14 0.11 1.01 -0.75 4.39 4.90 2cdfB1 THR 173 HB 0.10 0.01 0.07 -0.04 4.32 4.45 2cdfB1 THR 173 HG23 0.08 0.07 -0.08 -0.04 1.22 1.25 2cdfB1 ASP 174 H 0.09 0.48 0.26 -0.55 8.40 8.68 2cdfB1 ASP 174 HA 0.05 0.01 0.45 -0.75 4.63 4.39 2cdfB1 ASP 174 HB2 0.08 -0.04 0.10 -0.04 2.71 2.82 2cdfB1 ASP 174 HB3 0.06 0.13 0.13 -0.04 2.70 2.98 2cdfB1 PRO 175 HA 0.05 0.10 0.54 -0.51 4.44 4.62 2cdfB1 PRO 175 HB2 0.03 0.01 0.03 -0.04 2.28 2.32 2cdfB1 PRO 175 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 2cdfB1 PRO 175 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 2cdfB1 PRO 175 HG3 0.03 0.05 0.14 -0.04 2.03 2.21 2cdfB1 PRO 175 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 2cdfB1 PRO 175 HD3 0.04 0.09 0.27 -0.04 3.65 4.01 2cdfB1 GLN 176 H 0.05 0.14 -0.08 -0.55 8.47 8.03 2cdfB1 GLN 176 HA 0.05 0.21 0.81 -0.75 4.36 4.67 2cdfB1 GLN 176 HB2 0.04 -0.12 -0.05 -0.04 2.15 1.98 2cdfB1 GLN 176 HB3 0.05 0.07 -0.00 -0.04 2.02 2.10 2cdfB1 GLN 176 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 2cdfB1 GLN 176 HG3 0.04 0.05 0.10 -0.04 2.39 2.54 2cdfB1 GLN 176 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 2cdfB1 GLN 176 HE22 0.03 -0.08 -0.09 -0.04 7.69 7.51 2cdfB1 PRO 177 HA 0.12 0.12 0.73 -0.51 4.44 4.89 2cdfB1 PRO 177 HB2 0.14 -0.02 0.09 -0.04 2.28 2.45 2cdfB1 PRO 177 HB3 0.22 -0.01 -0.01 -0.04 2.02 2.17 2cdfB1 PRO 177 HG2 -0.18 0.01 -0.09 -0.04 2.03 1.73 2cdfB1 PRO 177 HG3 -0.18 0.02 -0.00 -0.04 2.03 1.83 2cdfB1 PRO 177 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2cdfB1 PRO 177 HD3 0.03 0.18 0.13 -0.04 3.65 3.96 2cdfB1 LEU 178 H 0.14 0.51 0.39 -0.55 8.37 8.87 2cdfB1 LEU 178 HA 0.10 0.12 0.80 -0.75 4.35 4.62 2cdfB1 LEU 178 HB2 0.05 0.05 -0.06 -0.04 1.64 1.65 2cdfB1 LEU 178 HB3 0.06 0.03 0.07 -0.04 1.64 1.77 2cdfB1 LEU 178 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 2cdfB1 LEU 178 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2cdfB1 LEU 178 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.54 2cdfB1 LYS 179 H 0.04 0.15 0.12 -0.55 8.42 8.18 2cdfB1 LYS 179 HA -0.20 0.25 0.72 -0.75 4.32 4.33 2cdfB1 LYS 179 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 2cdfB1 LYS 179 HB3 -0.14 -0.06 -0.19 -0.04 1.79 1.36 2cdfB1 LYS 179 HG2 -0.35 0.13 -0.11 -0.04 1.46 1.08 2cdfB1 LYS 179 HG3 0.06 -0.02 -0.06 -0.04 1.46 1.41 2cdfB1 LYS 179 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 2cdfB1 LYS 179 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.57 2cdfB1 LYS 179 HE2 -0.04 0.07 -0.05 -0.04 2.99 2.94 2cdfB1 LYS 179 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.01 2cdfB1 GLU 180 H -0.18 0.69 0.24 -0.55 8.60 8.80 2cdfB1 GLU 180 HA -0.07 0.06 0.46 -0.75 4.29 4.00 2cdfB1 GLU 180 HB2 -0.15 0.03 -0.05 -0.04 2.09 1.88 2cdfB1 GLU 180 HB3 -0.09 -0.02 -0.03 -0.04 1.99 1.81 2cdfB1 GLU 180 HG2 -0.06 -0.01 -0.12 -0.04 2.34 2.11 2cdfB1 GLU 180 HG3 -0.12 0.04 -0.30 -0.04 2.34 1.92 2cdfB1 GLN 181 H -0.15 0.16 -0.21 -0.55 8.47 7.73 2cdfB1 GLN 181 HA -0.07 0.21 0.65 -0.75 4.36 4.39 2cdfB1 GLN 181 HB2 -0.12 -0.04 0.12 -0.04 2.15 2.07 2cdfB1 GLN 181 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 2cdfB1 GLN 181 HG2 -0.07 0.16 -0.01 -0.04 2.40 2.44 2cdfB1 GLN 181 HG3 -0.10 -0.04 -0.28 -0.04 2.39 1.92 2cdfB1 GLN 181 HE21 -0.07 -0.00 -0.04 -0.04 6.97 6.82 2cdfB1 GLN 181 HE22 -0.09 0.01 -0.06 -0.04 7.69 7.51 2cdfB1 PRO 182 HA -0.06 0.09 0.26 -0.51 4.44 4.23 2cdfB1 PRO 182 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.20 2cdfB1 PRO 182 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2cdfB1 PRO 182 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2cdfB1 PRO 182 HG3 -0.03 0.12 0.04 -0.04 2.03 2.12 2cdfB1 PRO 182 HD2 -0.04 0.07 0.05 -0.04 3.68 3.71 2cdfB1 PRO 182 HD3 -0.05 0.31 -0.31 -0.04 3.65 3.55 2cdfB1 ALA 183 H -0.04 0.09 -0.33 -0.55 8.40 7.58 2cdfB1 ALA 183 HA -0.03 0.09 0.35 -0.75 4.34 4.00 2cdfB1 ALA 183 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2cdfB1 LEU 184 H -0.07 0.48 -0.69 -0.55 8.37 7.54 2cdfB1 LEU 184 HA -0.05 0.10 0.76 -0.75 4.35 4.41 2cdfB1 LEU 184 HB2 -0.12 -0.04 0.03 -0.04 1.64 1.47 2cdfB1 LEU 184 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 2cdfB1 LEU 184 HG -0.07 -0.03 -0.25 -0.04 1.64 1.24 2cdfB1 LEU 184 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2cdfB1 LEU 184 HD23 -0.05 0.06 -0.14 -0.04 0.89 0.72 2cdfB1 ASN 185 H -0.03 0.16 0.08 -0.55 8.53 8.19 2cdfB1 ASN 185 HA -0.01 0.17 0.49 -0.75 4.76 4.65 2cdfB1 ASN 185 HB2 0.03 0.03 0.13 -0.04 2.88 3.04 2cdfB1 ASN 185 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 2cdfB1 ASN 185 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2cdfB1 ASN 185 HD22 -0.00 0.09 -0.29 -0.04 7.74 7.50 2cdfB1 ASP 186 H -0.10 -0.02 -0.51 -0.55 8.40 7.22 2cdfB1 ASP 186 HA -0.15 0.22 0.72 -0.75 4.63 4.67 2cdfB1 ASP 186 HB2 -0.42 0.06 0.14 -0.04 2.71 2.44 2cdfB1 ASP 186 HB3 -0.08 -0.02 0.01 -0.04 2.70 2.57 2cdfB1 SER 187 H -0.19 0.45 -0.20 -0.55 8.46 7.97 2cdfB1 SER 187 HA -0.24 -0.08 0.41 -0.75 4.49 3.82 2cdfB1 SER 187 HB2 -0.17 0.35 0.18 -0.04 3.95 4.26 2cdfB1 SER 187 HB3 -0.28 -0.02 0.02 -0.04 3.93 3.61 2cdfB1 ARG 188 H -0.24 0.01 0.14 -0.55 8.46 7.81 2cdfB1 ARG 188 HA -0.07 0.32 0.57 -0.75 4.34 4.41 2cdfB1 ARG 188 HB2 -0.21 -0.14 0.01 -0.04 1.90 1.52 2cdfB1 ARG 188 HB3 -0.15 -0.07 -0.20 -0.04 1.80 1.34 2cdfB1 ARG 188 HG2 0.01 0.16 -0.21 -0.04 1.67 1.58 2cdfB1 ARG 188 HG3 -0.16 -0.03 -0.02 -0.04 1.67 1.41 2cdfB1 ARG 188 HD2 -0.69 0.01 -0.05 -0.04 3.22 2.45 2cdfB1 ARG 188 HD3 -0.35 -0.13 -0.02 -0.04 3.22 2.68 2cdfB1 TYR 189 H -0.30 0.43 0.19 -0.55 8.29 8.06 2cdfB1 TYR 189 HA -0.22 0.24 0.83 -0.75 4.56 4.65 2cdfB1 TYR 189 HB2 -1.22 0.11 -0.03 -0.04 3.06 1.88 2cdfB1 TYR 189 HB3 -0.61 -0.03 -0.09 -0.04 2.98 2.22 2cdfB1 TYR 189 HD2 0.02 0.05 -0.25 -0.04 7.15 6.93 2cdfB1 TYR 189 HE2 0.13 -0.06 -0.12 -0.04 6.85 6.76 2cdfB1 ALA 190 H 0.00 0.63 0.41 -0.55 8.40 8.90 2cdfB1 ALA 190 HA 0.04 0.28 0.96 -0.75 4.34 4.87 2cdfB1 ALA 190 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2cdfB1 LEU 191 H 0.25 0.78 0.37 -0.55 8.37 9.22 2cdfB1 LEU 191 HA 0.15 0.10 0.83 -0.75 4.35 4.68 2cdfB1 LEU 191 HB2 0.39 0.00 -0.17 -0.04 1.64 1.82 2cdfB1 LEU 191 HB3 0.22 -0.05 0.03 -0.04 1.64 1.80 2cdfB1 LEU 191 HG 0.10 0.06 -0.15 -0.04 1.64 1.61 2cdfB1 LEU 191 HD13 0.12 0.07 -0.11 -0.04 0.93 0.97 2cdfB1 LEU 191 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.75 2cdfB1 SER 192 H 0.09 0.15 0.21 -0.55 8.46 8.37 2cdfB1 SER 192 HA 0.09 0.39 1.24 -0.75 4.49 5.46 2cdfB1 SER 192 HB2 0.07 0.06 0.17 -0.04 3.95 4.22 2cdfB1 SER 192 HB3 0.05 -0.05 0.03 -0.04 3.93 3.91 2cdfB1 SER 193 H 0.17 0.54 0.44 -0.55 8.46 9.07 2cdfB1 SER 193 HA 0.19 0.18 0.96 -0.75 4.49 5.07 2cdfB1 SER 193 HB2 0.15 0.01 -0.15 -0.04 3.95 3.92 2cdfB1 SER 193 HB3 0.27 -0.08 -0.04 -0.04 3.93 4.04 2cdfB1 ARG 194 H 0.20 0.79 0.44 -0.55 8.46 9.33 2cdfB1 ARG 194 HA 0.12 0.33 1.15 -0.75 4.34 5.19 2cdfB1 ARG 194 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 2cdfB1 ARG 194 HB3 -0.07 -0.01 -0.04 -0.04 1.80 1.65 2cdfB1 ARG 194 HG2 -0.01 -0.03 -0.08 -0.04 1.67 1.50 2cdfB1 ARG 194 HG3 0.05 0.04 -0.16 -0.04 1.67 1.56 2cdfB1 ARG 194 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2cdfB1 ARG 194 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 2cdfB1 LEU 195 H -0.45 0.65 0.28 -0.55 8.37 8.30 2cdfB1 LEU 195 HA -0.55 0.31 0.75 -0.75 4.35 4.11 2cdfB1 LEU 195 HB2 -2.18 0.02 -0.03 -0.04 1.64 -0.59 2cdfB1 LEU 195 HB3 -1.93 -0.06 0.06 -0.04 1.64 -0.33 2cdfB1 LEU 195 HG -0.41 -0.05 -0.37 -0.04 1.64 0.77 2cdfB1 LEU 195 HD13 -0.29 0.02 -0.19 -0.04 0.93 0.43 2cdfB1 LEU 195 HD23 -0.22 -0.03 -0.15 -0.04 0.89 0.46 2cdfB1 ARG 196 H -0.23 0.81 0.23 -0.55 8.46 8.71 2cdfB1 ARG 196 HA -0.19 0.26 1.16 -0.75 4.34 4.82 2cdfB1 ARG 196 HB2 -0.12 -0.04 -0.04 -0.04 1.90 1.66 2cdfB1 ARG 196 HB3 -0.11 -0.01 0.12 -0.04 1.80 1.76 2cdfB1 ARG 196 HG2 -0.08 0.01 -0.25 -0.04 1.67 1.31 2cdfB1 ARG 196 HG3 -0.11 -0.05 -0.33 -0.04 1.67 1.14 2cdfB1 ARG 196 HD2 -0.07 0.00 -0.11 -0.04 3.22 3.00 2cdfB1 ARG 196 HD3 -0.06 0.00 -0.11 -0.04 3.22 3.01 2cdfB1 VAL 197 H -0.10 0.68 0.33 -0.55 8.24 8.60 2cdfB1 VAL 197 HA -0.06 0.16 0.86 -0.75 4.13 4.34 2cdfB1 VAL 197 HB 0.17 -0.09 0.11 -0.04 2.12 2.27 2cdfB1 VAL 197 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 2cdfB1 VAL 197 HG23 0.23 0.07 -0.11 -0.04 0.95 1.10 2cdfB1 SER 198 H 0.03 0.12 0.17 -0.55 8.46 8.24 2cdfB1 SER 198 HA 0.04 0.22 0.77 -0.75 4.49 4.78 2cdfB1 SER 198 HB2 0.07 0.10 0.20 -0.04 3.95 4.28 2cdfB1 SER 198 HB3 0.04 0.09 0.19 -0.04 3.93 4.21 2cdfB1 ALA 199 H 0.08 0.70 0.12 -0.55 8.40 8.75 2cdfB1 ALA 199 HA 0.18 0.06 0.20 -0.75 4.34 4.03 2cdfB1 ALA 199 HB3 0.09 0.02 -0.17 -0.04 1.41 1.32 2cdfB1 THR 200 H 0.13 0.10 -0.23 -0.55 8.28 7.73 2cdfB1 THR 200 HA 0.11 0.15 0.41 -0.75 4.39 4.31 2cdfB1 THR 200 HB 0.08 0.04 -0.01 -0.04 4.32 4.39 2cdfB1 THR 200 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2cdfB1 PHE 201 H 0.30 0.03 -0.23 -0.55 8.34 7.88 2cdfB1 PHE 201 HA 0.11 0.07 0.52 -0.75 4.62 4.57 2cdfB1 PHE 201 HB2 0.10 -0.08 0.11 -0.04 3.15 3.24 2cdfB1 PHE 201 HB3 0.18 0.08 0.08 -0.04 3.06 3.36 2cdfB1 PHE 201 HD2 0.25 0.00 -0.09 -0.04 7.28 7.40 2cdfB1 PHE 201 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 2cdfB1 PHE 201 HZ -0.05 0.02 -0.05 -0.04 7.32 7.19 2cdfB1 TRP 202 H 0.45 0.39 -0.23 -0.55 7.97 8.04 2cdfB1 TRP 202 HA 0.17 0.04 0.34 -0.75 4.62 4.42 2cdfB1 TRP 202 HB2 -0.05 -0.05 -0.02 -0.04 3.23 3.08 2cdfB1 TRP 202 HB3 0.03 0.08 0.04 -0.04 3.23 3.34 2cdfB1 TRP 202 HD1 0.01 0.05 -0.15 -0.04 7.22 7.09 2cdfB1 TRP 202 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 2cdfB1 TRP 202 HE3 -0.91 -0.03 -0.10 -0.04 7.59 6.51 2cdfB1 TRP 202 HZ2 0.02 -0.02 -0.00 -0.04 7.44 7.39 2cdfB1 TRP 202 HZ3 -0.56 -0.04 -0.27 -0.04 7.13 6.22 2cdfB1 TRP 202 HH2 -0.01 -0.05 -0.09 -0.04 7.19 7.00 2cdfB1 GLN 203 H 0.14 0.41 -0.23 -0.55 8.47 8.25 2cdfB1 GLN 203 HA -0.26 0.18 0.08 -0.75 4.36 3.61 2cdfB1 GLN 203 HB2 0.05 -0.04 0.06 -0.04 2.15 2.18 2cdfB1 GLN 203 HB3 0.01 -0.14 0.07 -0.04 2.02 1.91 2cdfB1 GLN 203 HG2 0.15 0.34 0.14 -0.04 2.40 2.99 2cdfB1 GLN 203 HG3 0.29 0.04 0.04 -0.04 2.39 2.71 2cdfB1 GLN 203 HE21 0.10 -0.07 -0.08 -0.04 6.97 6.89 2cdfB1 GLN 203 HE22 0.17 0.03 0.00 -0.04 7.69 7.85 2cdfB1 ASP 204 H -0.10 0.34 -0.58 -0.55 8.40 7.50 2cdfB1 ASP 204 HA -0.08 0.07 0.60 -0.75 4.63 4.46 2cdfB1 ASP 204 HB2 -0.09 0.06 0.10 -0.04 2.71 2.74 2cdfB1 ASP 204 HB3 -0.24 0.12 0.19 -0.04 2.70 2.72 2cdfB1 PRO 205 HA -0.03 0.51 0.39 -0.51 4.44 4.80 2cdfB1 PRO 205 HB2 -0.07 0.00 0.01 -0.04 2.28 2.18 2cdfB1 PRO 205 HB3 -0.08 0.00 0.14 -0.04 2.02 2.04 2cdfB1 PRO 205 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 2cdfB1 PRO 205 HG3 -0.06 0.00 0.10 -0.04 2.03 2.03 2cdfB1 PRO 205 HD2 -0.06 0.02 0.29 -0.04 3.68 3.89 2cdfB1 PRO 205 HD3 -0.08 0.22 0.25 -0.04 3.65 3.99 2cdfB1 ARG 206 H -0.02 0.04 -0.30 -0.55 8.46 7.62 2cdfB1 ARG 206 HA 0.17 0.13 0.57 -0.75 4.34 4.46 2cdfB1 ARG 206 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 2cdfB1 ARG 206 HB3 0.03 -0.00 0.03 -0.04 1.80 1.82 2cdfB1 ARG 206 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 2cdfB1 ARG 206 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.57 2cdfB1 ARG 206 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2cdfB1 ARG 206 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2cdfB1 ASN 207 H -0.07 0.41 -0.27 -0.55 8.53 8.06 2cdfB1 ASN 207 HA -0.23 0.01 0.65 -0.75 4.76 4.43 2cdfB1 ASN 207 HB2 -0.27 0.22 0.15 -0.04 2.88 2.94 2cdfB1 ASN 207 HB3 -0.76 -0.07 -0.04 -0.04 2.79 1.88 2cdfB1 ASN 207 HD21 -0.92 -0.14 0.07 -0.04 7.03 6.00 2cdfB1 ASN 207 HD22 -0.75 0.68 0.21 -0.04 7.74 7.84 2cdfB1 HIS 208 H -0.35 0.08 0.28 -0.55 8.41 7.89 2cdfB1 HIS 208 HA -0.82 0.27 0.94 -0.75 4.63 4.26 2cdfB1 HIS 208 HB2 -1.25 0.11 -0.02 -0.04 3.26 2.06 2cdfB1 HIS 208 HB3 -0.43 -0.13 0.19 -0.04 3.20 2.77 2cdfB1 HIS 208 HD2 -2.15 0.04 -0.04 -0.04 6.97 4.77 2cdfB1 HIS 208 HE1 -0.12 -0.02 -0.14 -0.04 7.75 7.42 2cdfB1 PHE 209 H -0.40 0.72 0.39 -0.55 8.34 8.50 2cdfB1 PHE 209 HA 0.04 0.15 0.92 -0.75 4.62 4.97 2cdfB1 PHE 209 HB2 0.15 -0.00 0.05 -0.04 3.15 3.31 2cdfB1 PHE 209 HB3 0.26 -0.02 -0.05 -0.04 3.06 3.21 2cdfB1 PHE 209 HD2 0.09 0.10 -0.19 -0.04 7.28 7.24 2cdfB1 PHE 209 HE2 0.14 0.04 -0.16 -0.04 7.38 7.36 2cdfB1 PHE 209 HZ 0.26 0.03 -0.28 -0.04 7.32 7.28 2cdfB1 ARG 210 H 0.27 0.42 0.27 -0.55 8.46 8.87 2cdfB1 ARG 210 HA 0.00 0.24 0.95 -0.75 4.34 4.77 2cdfB1 ARG 210 HB2 -0.11 -0.01 -0.14 -0.04 1.90 1.60 2cdfB1 ARG 210 HB3 0.11 -0.04 0.05 -0.04 1.80 1.87 2cdfB1 ARG 210 HG2 -0.03 -0.03 -0.44 -0.04 1.67 1.13 2cdfB1 ARG 210 HG3 -0.04 0.13 -0.10 -0.04 1.67 1.62 2cdfB1 ARG 210 HD2 -0.09 -0.01 -0.16 -0.04 3.22 2.92 2cdfB1 ARG 210 HD3 0.03 -0.01 -0.14 -0.04 3.22 3.06 2cdfB1 CYS 211 H -0.11 0.51 0.24 -0.55 8.50 8.59 2cdfB1 CYS 211 HA -0.62 0.20 0.95 -0.75 4.58 4.35 2cdfB1 CYS 211 HB2 -1.20 -0.03 -0.02 -0.04 2.97 1.68 2cdfB1 CYS 211 HB3 -0.35 -0.03 0.07 -0.04 2.97 2.62 2cdfB1 GLN 212 H -0.08 0.88 0.32 -0.55 8.47 9.05 2cdfB1 GLN 212 HA -0.10 0.18 0.97 -0.75 4.36 4.66 2cdfB1 GLN 212 HB2 -0.16 -0.03 -0.15 -0.04 2.15 1.77 2cdfB1 GLN 212 HB3 0.22 -0.00 0.01 -0.04 2.02 2.21 2cdfB1 GLN 212 HG2 -0.00 -0.01 -0.44 -0.04 2.40 1.91 2cdfB1 GLN 212 HG3 -0.11 0.00 -0.18 -0.04 2.39 2.06 2cdfB1 GLN 212 HE21 0.05 -0.00 -0.10 -0.04 6.97 6.87 2cdfB1 GLN 212 HE22 0.10 0.00 -0.14 -0.04 7.69 7.61 2cdfB1 VAL 213 H -0.09 0.77 0.25 -0.55 8.24 8.62 2cdfB1 VAL 213 HA -0.07 0.31 0.99 -0.75 4.13 4.60 2cdfB1 VAL 213 HB -0.10 0.03 0.09 -0.04 2.12 2.10 2cdfB1 VAL 213 HG13 -0.18 -0.01 -0.30 -0.04 0.97 0.43 2cdfB1 VAL 213 HG23 -0.12 -0.02 -0.25 -0.04 0.95 0.52 2cdfB1 GLN 214 H -0.04 0.53 0.18 -0.55 8.47 8.61 2cdfB1 GLN 214 HA -0.13 0.15 0.88 -0.75 4.36 4.50 2cdfB1 GLN 214 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.11 2cdfB1 GLN 214 HB3 -0.03 -0.02 0.22 -0.04 2.02 2.15 2cdfB1 GLN 214 HG2 -0.19 -0.04 -0.09 -0.04 2.40 2.04 2cdfB1 GLN 214 HG3 -0.80 0.05 -0.37 -0.04 2.39 1.23 2cdfB1 GLN 214 HE21 -0.25 -0.09 -0.19 -0.04 6.97 6.40 2cdfB1 GLN 214 HE22 -0.58 0.22 -0.13 -0.04 7.69 7.16 2cdfB1 PHE 215 H -0.05 0.77 0.41 -0.55 8.34 8.92 2cdfB1 PHE 215 HA -0.21 0.23 0.99 -0.75 4.62 4.88 2cdfB1 PHE 215 HB2 -0.16 -0.04 0.03 -0.04 3.15 2.95 2cdfB1 PHE 215 HB3 -0.14 0.03 0.18 -0.04 3.06 3.09 2cdfB1 PHE 215 HD2 -0.09 0.00 -0.11 -0.04 7.28 7.04 2cdfB1 PHE 215 HE2 0.02 0.06 -0.29 -0.04 7.38 7.13 2cdfB1 PHE 215 HZ 0.04 0.05 -0.10 -0.04 7.32 7.27 2cdfB1 TYR 216 H -0.42 0.68 0.23 -0.55 8.29 8.23 2cdfB1 TYR 216 HA -0.32 0.01 0.96 -0.75 4.56 4.45 2cdfB1 TYR 216 HB2 -0.31 0.02 0.12 -0.04 3.06 2.85 2cdfB1 TYR 216 HB3 -0.13 0.01 -0.01 -0.04 2.98 2.80 2cdfB1 TYR 216 HD2 -0.28 0.13 -0.11 -0.04 7.15 6.85 2cdfB1 TYR 216 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.65 2cdfB1 GLY 217 H -0.29 0.03 0.01 -0.55 8.43 7.63 2cdfB1 GLY 217 HA2 -0.32 0.18 0.82 -0.51 4.01 4.18 2cdfB1 GLY 217 HA3 -0.18 0.22 0.16 -0.51 4.01 3.70 2cdfB1 LEU 218 H -0.04 0.66 0.24 -0.55 8.37 8.68 2cdfB1 LEU 218 HA -0.01 0.08 0.47 -0.75 4.35 4.13 2cdfB1 LEU 218 HB2 -0.13 0.11 -0.17 -0.04 1.64 1.41 2cdfB1 LEU 218 HB3 -0.07 0.10 -0.07 -0.04 1.64 1.56 2cdfB1 LEU 218 HG 0.03 -0.08 0.04 -0.04 1.64 1.58 2cdfB1 LEU 218 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 2cdfB1 LEU 218 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 2cdfB1 SER 219 H -0.00 0.10 0.23 -0.55 8.46 8.24 2cdfB1 SER 219 HA -0.02 0.22 0.99 -0.75 4.49 4.92 2cdfB1 SER 219 HB2 -0.00 -0.02 0.22 -0.04 3.95 4.10 2cdfB1 SER 219 HB3 0.00 0.11 0.15 -0.04 3.93 4.15 2cdfB1 GLU 220 H -0.01 0.15 0.17 -0.55 8.60 8.36 2cdfB1 GLU 220 HA -0.02 0.12 0.36 -0.75 4.29 4.00 2cdfB1 GLU 220 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 2cdfB1 GLU 220 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 2cdfB1 GLU 220 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.21 2cdfB1 GLU 220 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2cdfB1 ASN 221 H 0.00 0.01 -0.17 -0.55 8.53 7.83 2cdfB1 ASN 221 HA 0.02 0.13 0.32 -0.75 4.76 4.47 2cdfB1 ASN 221 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2cdfB1 ASN 221 HB3 0.01 -0.00 0.07 -0.04 2.79 2.82 2cdfB1 ASN 221 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2cdfB1 ASN 221 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2cdfB1 ASP 222 H 0.02 0.28 -0.49 -0.55 8.40 7.66 2cdfB1 ASP 222 HA 0.05 -0.07 0.29 -0.75 4.63 4.15 2cdfB1 ASP 222 HB2 0.03 0.22 0.10 -0.04 2.71 3.01 2cdfB1 ASP 222 HB3 0.09 0.09 -0.00 -0.04 2.70 2.84 2cdfB1 GLU 223 H 0.08 0.01 0.20 -0.55 8.60 8.35 2cdfB1 GLU 223 HA 0.11 0.11 0.55 -0.75 4.29 4.30 2cdfB1 GLU 223 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 2cdfB1 GLU 223 HB3 0.05 0.04 0.14 -0.04 1.99 2.18 2cdfB1 GLU 223 HG2 0.07 -0.05 0.15 -0.04 2.34 2.48 2cdfB1 GLU 223 HG3 0.09 -0.03 0.01 -0.04 2.34 2.36 2cdfB1 TRP 224 H 0.18 0.28 0.21 -0.55 7.97 8.09 2cdfB1 TRP 224 HA -0.01 0.02 0.63 -0.75 4.62 4.51 2cdfB1 TRP 224 HB2 -0.00 0.15 -0.27 -0.04 3.23 3.06 2cdfB1 TRP 224 HB3 -0.00 0.02 0.02 -0.04 3.23 3.23 2cdfB1 TRP 224 HD1 -0.01 0.02 -0.11 -0.04 7.22 7.08 2cdfB1 TRP 224 HE1 -0.02 0.52 -0.04 -0.04 10.20 10.63 2cdfB1 TRP 224 HE3 -0.01 0.12 0.08 -0.04 7.59 7.73 2cdfB1 TRP 224 HZ2 -0.09 0.07 -0.04 -0.04 7.44 7.34 2cdfB1 TRP 224 HZ3 -0.05 0.08 -0.19 -0.04 7.13 6.93 2cdfB1 TRP 224 HH2 -0.20 0.15 0.07 -0.04 7.19 7.17 2cdfB1 THR 225 H -1.02 0.05 0.18 -0.55 8.28 6.94 2cdfB1 THR 225 HA -0.14 0.26 0.97 -0.75 4.39 4.72 2cdfB1 THR 225 HB -0.16 0.01 0.12 -0.04 4.32 4.25 2cdfB1 THR 225 HG23 -0.08 -0.01 -0.19 -0.04 1.22 0.90 2cdfB1 GLN 226 H -1.42 0.00 0.12 -0.55 8.47 6.63 2cdfB1 GLN 226 HA -0.26 0.08 0.45 -0.75 4.36 3.88 2cdfB1 GLN 226 HB2 -0.31 0.13 0.04 -0.04 2.15 1.97 2cdfB1 GLN 226 HB3 -0.11 0.05 -0.03 -0.04 2.02 1.88 2cdfB1 GLN 226 HG2 -1.41 -0.16 0.06 -0.04 2.40 0.85 2cdfB1 GLN 226 HG3 -0.60 0.12 0.03 -0.04 2.39 1.89 2cdfB1 GLN 226 HE21 -0.24 0.03 -0.05 -0.04 6.97 6.67 2cdfB1 GLN 226 HE22 -0.49 -0.08 -0.05 -0.04 7.69 7.04 2cdfB1 ASP 227 H -0.04 0.13 0.10 -0.55 8.40 8.05 2cdfB1 ASP 227 HA 0.06 0.11 0.64 -0.75 4.63 4.68 2cdfB1 ASP 227 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 2cdfB1 ASP 227 HB3 0.02 -0.01 0.24 -0.04 2.70 2.91 2cdfB1 ARG 228 H 0.22 0.61 -0.30 -0.55 8.46 8.44 2cdfB1 ARG 228 HA 0.13 -0.02 0.32 -0.75 4.34 4.01 2cdfB1 ARG 228 HB2 0.17 -0.00 0.12 -0.04 1.90 2.14 2cdfB1 ARG 228 HB3 0.16 0.10 -0.13 -0.04 1.80 1.90 2cdfB1 ARG 228 HG2 0.35 -0.16 -0.16 -0.04 1.67 1.66 2cdfB1 ARG 228 HG3 0.40 0.19 -0.35 -0.04 1.67 1.88 2cdfB1 ARG 228 HD2 0.21 -0.00 -0.03 -0.04 3.22 3.36 2cdfB1 ARG 228 HD3 0.29 -0.06 -0.02 -0.04 3.22 3.38 2cdfB1 ALA 229 H 0.08 0.08 0.08 -0.55 8.40 8.09 2cdfB1 ALA 229 HA 0.05 -0.02 0.35 -0.75 4.34 3.96 2cdfB1 ALA 229 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2cdfB1 LYS 230 H -0.19 0.03 0.16 -0.55 8.42 7.87 2cdfB1 LYS 230 HA -1.66 0.15 0.51 -0.75 4.32 2.57 2cdfB1 LYS 230 HB2 -0.65 0.00 0.10 -0.04 1.87 1.28 2cdfB1 LYS 230 HB3 -0.30 -0.06 0.14 -0.04 1.79 1.52 2cdfB1 LYS 230 HG2 -0.33 -0.08 -0.27 -0.04 1.46 0.74 2cdfB1 LYS 230 HG3 -0.85 0.07 -0.14 -0.04 1.46 0.50 2cdfB1 LYS 230 HD2 -0.08 -0.00 -0.15 -0.04 1.69 1.41 2cdfB1 LYS 230 HD3 -0.10 -0.04 -0.04 -0.04 1.68 1.46 2cdfB1 LYS 230 HE2 -0.09 -0.12 -0.14 -0.04 2.99 2.59 2cdfB1 LYS 230 HE3 -0.06 -0.07 -0.13 -0.04 2.99 2.70 2cdfB1 PRO 231 HA -0.15 0.12 0.37 -0.51 4.44 4.27 2cdfB1 PRO 231 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.17 2cdfB1 PRO 231 HB3 -0.20 0.11 -0.01 -0.04 2.02 1.87 2cdfB1 PRO 231 HG2 -0.40 -0.11 0.06 -0.04 2.03 1.55 2cdfB1 PRO 231 HG3 -0.47 0.26 0.08 -0.04 2.03 1.86 2cdfB1 PRO 231 HD2 -1.85 -0.01 0.12 -0.04 3.68 1.90 2cdfB1 PRO 231 HD3 -1.64 0.23 0.23 -0.04 3.65 2.43 2cdfB1 VAL 232 H -0.13 0.46 0.06 -0.55 8.24 8.08 2cdfB1 VAL 232 HA -0.07 0.04 0.44 -0.75 4.13 3.79 2cdfB1 VAL 232 HB -0.06 0.01 0.07 -0.04 2.12 2.11 2cdfB1 VAL 232 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 2cdfB1 VAL 232 HG23 -0.06 0.05 -0.08 -0.04 0.95 0.82 2cdfB1 THR 233 H -0.06 0.43 0.11 -0.55 8.28 8.21 2cdfB1 THR 233 HA -0.18 0.15 0.65 -0.75 4.39 4.26 2cdfB1 THR 233 HB -0.06 -0.05 0.16 -0.04 4.32 4.32 2cdfB1 THR 233 HG23 -0.22 0.03 -0.02 -0.04 1.22 0.97 2cdfB1 GLN 234 H -0.07 0.58 0.39 -0.55 8.47 8.83 2cdfB1 GLN 234 HA -0.07 0.01 0.64 -0.75 4.36 4.19 2cdfB1 GLN 234 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 2cdfB1 GLN 234 HB3 -0.01 0.10 -0.36 -0.04 2.02 1.71 2cdfB1 GLN 234 HG2 0.17 0.07 -0.05 -0.04 2.40 2.55 2cdfB1 GLN 234 HG3 0.01 -0.05 -0.31 -0.04 2.39 2.00 2cdfB1 GLN 234 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 2cdfB1 GLN 234 HE22 0.05 0.49 -0.07 -0.04 7.69 8.12 2cdfB1 ILE 235 H -0.07 0.13 0.18 -0.55 8.25 7.94 2cdfB1 ILE 235 HA -0.08 0.31 1.06 -0.75 4.18 4.72 2cdfB1 ILE 235 HB -0.09 -0.03 0.10 -0.04 1.89 1.83 2cdfB1 ILE 235 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 2cdfB1 ILE 235 HG13 -0.11 -0.05 -0.17 -0.04 1.21 0.84 2cdfB1 ILE 235 HG23 -0.11 -0.02 -0.27 -0.04 0.93 0.49 2cdfB1 ILE 235 HD13 -0.11 -0.00 -0.06 -0.04 0.88 0.66 2cdfB1 VAL 236 H -0.07 0.73 0.30 -0.55 8.24 8.64 2cdfB1 VAL 236 HA -0.06 0.14 0.79 -0.75 4.13 4.25 2cdfB1 VAL 236 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 2cdfB1 VAL 236 HG13 -0.04 0.03 0.01 -0.04 0.97 0.92 2cdfB1 VAL 236 HG23 -0.06 0.07 -0.13 -0.04 0.95 0.79 2cdfB1 SER 237 H -0.06 0.21 0.13 -0.55 8.46 8.19 2cdfB1 SER 237 HA -0.09 0.32 1.04 -0.75 4.49 5.01 2cdfB1 SER 237 HB2 -0.06 -0.04 -0.05 -0.04 3.95 3.76 2cdfB1 SER 237 HB3 -0.07 0.04 -0.03 -0.04 3.93 3.83 2cdfB1 ALA 238 H -0.08 0.54 0.30 -0.55 8.40 8.61 2cdfB1 ALA 238 HA -0.02 0.13 0.58 -0.75 4.34 4.28 2cdfB1 ALA 238 HB3 -0.05 0.06 -0.13 -0.04 1.41 1.26 2cdfB1 GLU 239 H 0.02 0.22 0.21 -0.55 8.60 8.50 2cdfB1 GLU 239 HA -0.02 0.22 1.12 -0.75 4.29 4.85 2cdfB1 GLU 239 HB2 -0.22 0.06 0.14 -0.04 2.09 2.02 2cdfB1 GLU 239 HB3 -0.06 -0.02 -0.06 -0.04 1.99 1.81 2cdfB1 GLU 239 HG2 0.07 -0.06 -0.04 -0.04 2.34 2.26 2cdfB1 GLU 239 HG3 0.14 0.01 -0.06 -0.04 2.34 2.39 2cdfB1 ALA 240 H -0.11 0.66 0.40 -0.55 8.40 8.80 2cdfB1 ALA 240 HA 0.21 0.10 0.72 -0.75 4.34 4.61 2cdfB1 ALA 240 HB3 0.33 0.02 -0.09 -0.04 1.41 1.63 2cdfB1 TRP 241 H 0.38 0.16 0.18 -0.55 7.97 8.15 2cdfB1 TRP 241 HA 0.13 0.22 1.05 -0.75 4.62 5.26 2cdfB1 TRP 241 HB2 0.01 -0.10 0.11 -0.04 3.23 3.21 2cdfB1 TRP 241 HB3 -0.05 0.25 0.11 -0.04 3.23 3.50 2cdfB1 TRP 241 HD1 0.10 -0.04 -0.07 -0.04 7.22 7.16 2cdfB1 TRP 241 HE1 0.12 -0.03 -0.07 -0.04 10.20 10.17 2cdfB1 TRP 241 HE3 -0.01 0.35 -0.02 -0.04 7.59 7.86 2cdfB1 TRP 241 HZ2 -0.07 -0.04 -0.04 -0.04 7.44 7.25 2cdfB1 TRP 241 HZ3 -0.03 0.07 -0.10 -0.04 7.13 7.03 2cdfB1 TRP 241 HH2 -0.10 -0.04 -0.03 -0.04 7.19 6.99 2cdfB1 GLY 242 H 0.12 0.63 0.26 -0.55 8.43 8.89 2cdfB1 GLY 242 HA2 -1.80 -0.04 0.59 -0.51 4.01 2.25 2cdfB1 GLY 242 HA3 -0.37 0.22 0.26 -0.51 4.01 3.61 2cdfB1 ARG 243 H -1.21 0.30 0.07 -0.55 8.46 7.06 2cdfB1 ARG 243 HA -0.17 0.04 0.62 -0.75 4.34 4.08 2cdfB1 ARG 243 HB2 -0.03 -0.10 -0.05 -0.04 1.90 1.68 2cdfB1 ARG 243 HB3 -0.07 0.10 -0.17 -0.04 1.80 1.61 2cdfB1 ARG 243 HG2 -0.03 0.03 0.03 -0.04 1.67 1.67 2cdfB1 ARG 243 HG3 0.15 -0.06 -0.12 -0.04 1.67 1.60 2cdfB1 ARG 243 HD2 0.14 0.08 -0.06 -0.04 3.22 3.35 2cdfB1 ARG 243 HD3 0.34 -0.04 -0.03 -0.04 3.22 3.46 2cdfB1 ALA 244 H -0.08 0.10 0.09 -0.55 8.40 7.96 2cdfB1 ALA 244 HA -0.02 0.09 0.47 -0.75 4.34 4.12 2cdfB1 ALA 244 HB3 -0.02 -0.01 0.17 -0.04 1.41 1.51 2cdfB1 ASP 245 H 0.02 0.08 -0.02 -0.55 8.40 7.93 2cdfB1 ASP 245 HA 0.04 0.01 0.17 -0.75 4.63 4.10 2cdfB1 ASP 245 HB2 0.11 0.26 -0.31 -0.04 2.71 2.73 2cdfB1 ASP 245 HB3 0.08 -0.03 0.03 -0.04 2.70 2.74