============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 -13.466 29.520 69.452 -99.200 -91.000 TYR 22 0.840 -2.374 23.319 67.898 -99.200 -91.000 HIS 24 0.900 -6.936 23.947 63.690 -99.200 -91.000 TRP 40 1.040 -1.476 30.147 60.214 -99.200 -91.000 TRP6 40 1.020 -3.595 31.186 60.065 -99.200 -91.000 HIS 51 0.900 2.076 30.837 47.930 -99.200 -91.000 TYR 54 0.840 -4.272 16.231 43.718 -99.200 -91.000 TYR 67 0.840 0.187 36.249 58.767 -99.200 -91.000 TYR 77 0.840 -5.319 12.757 53.981 -99.200 -91.000 TRP 88 1.040 -17.273 18.829 33.519 -99.200 -91.000 TRP6 88 1.020 -16.314 20.616 32.293 -99.200 -91.000 TYR 100 0.840 -15.150 35.075 71.597 -99.200 -91.000 TRP 109 1.040 -8.952 32.664 44.470 -99.200 -91.000 TRP6 109 1.020 -11.216 32.454 43.835 -99.200 -91.000 PHE 111 1.000 -8.211 26.711 40.094 -99.200 -91.000 HIS 127 0.900 -3.497 32.092 35.477 -99.200 -91.000 PHE 128 1.000 -9.906 31.844 38.931 -99.200 -91.000 PHE 130 1.000 -10.740 37.126 39.851 -99.200 -91.000 PHE 133 1.000 -10.963 39.586 44.647 -99.200 -91.000 TYR 174 0.840 -13.430 32.239 37.074 -99.200 -91.000 TYR 175 0.840 -21.066 33.064 35.973 -99.200 -91.000 HIS 179 0.900 -13.493 18.021 31.868 -99.200 -91.000 TRP 181 1.040 -9.137 12.286 36.472 -99.200 -91.000 TRP6 181 1.020 -10.283 10.404 35.627 -99.200 -91.000 PHE 190 1.000 -6.469 21.100 42.850 -99.200 -91.000 PHE 194 1.000 -6.437 31.776 50.441 -99.200 -91.000 PHE 196 1.000 -4.287 34.746 55.132 -99.200 -91.000 PHE 211 1.000 -8.783 26.514 46.579 -99.200 -91.000 PHE 212 1.000 -15.939 26.583 48.422 -99.200 -91.000 HIS 222 0.900 -30.775 25.574 55.673 -99.200 -91.000 PHE 232 1.000 -17.237 19.951 55.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3rD1 ALA 1 HA 0.00 -0.06 0.13 -0.75 4.34 3.66 2d3rD1 ALA 1 HB3 0.02 -0.03 0.04 -0.04 1.41 1.41 2d3rD1 ASP 2 H -0.00 0.05 0.08 -0.55 8.40 7.98 2d3rD1 ASP 2 HA -0.01 -0.01 0.54 -0.75 4.63 4.40 2d3rD1 ASP 2 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.75 2d3rD1 ASP 2 HB3 -0.08 0.05 -0.09 -0.04 2.70 2.53 2d3rD1 THR 3 H 0.01 0.05 0.25 -0.55 8.28 8.05 2d3rD1 THR 3 HA 0.05 0.15 0.80 -0.75 4.39 4.64 2d3rD1 THR 3 HB 0.03 -0.12 0.23 -0.04 4.32 4.42 2d3rD1 THR 3 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 2d3rD1 ILE 4 H 0.09 0.20 0.14 -0.55 8.25 8.14 2d3rD1 ILE 4 HA 0.01 0.32 1.06 -0.75 4.18 4.82 2d3rD1 ILE 4 HB -0.07 -0.03 -0.10 -0.04 1.89 1.64 2d3rD1 ILE 4 HG12 -0.13 0.05 -0.26 -0.04 1.49 1.10 2d3rD1 ILE 4 HG13 -0.10 -0.15 -0.75 -0.04 1.21 0.17 2d3rD1 ILE 4 HG23 -0.29 -0.01 -0.36 -0.04 0.93 0.23 2d3rD1 ILE 4 HD13 -0.46 0.01 -0.11 -0.04 0.88 0.28 2d3rD1 VAL 5 H 0.05 0.67 0.35 -0.55 8.24 8.76 2d3rD1 VAL 5 HA 0.12 0.28 0.95 -0.75 4.13 4.72 2d3rD1 VAL 5 HB 0.05 0.01 0.14 -0.04 2.12 2.28 2d3rD1 VAL 5 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 2d3rD1 VAL 5 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.90 2d3rD1 ALA 6 H 0.14 0.68 0.34 -0.55 8.40 9.01 2d3rD1 ALA 6 HA 0.14 0.20 0.99 -0.75 4.34 4.91 2d3rD1 ALA 6 HB3 0.08 -0.00 -0.13 -0.04 1.41 1.31 2d3rD1 VAL 7 H 0.25 0.52 0.31 -0.55 8.24 8.77 2d3rD1 VAL 7 HA 0.13 0.32 1.01 -0.75 4.13 4.84 2d3rD1 VAL 7 HB 0.30 -0.10 0.20 -0.04 2.12 2.47 2d3rD1 VAL 7 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.86 2d3rD1 VAL 7 HG23 0.23 -0.00 -0.09 -0.04 0.95 1.05 2d3rD1 GLU 8 H 0.07 0.63 0.29 -0.55 8.60 9.04 2d3rD1 GLU 8 HA 0.02 0.24 1.10 -0.75 4.29 4.90 2d3rD1 GLU 8 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 2d3rD1 GLU 8 HB3 0.07 0.01 -0.13 -0.04 1.99 1.89 2d3rD1 GLU 8 HG2 0.08 0.01 -0.02 -0.04 2.34 2.37 2d3rD1 GLU 8 HG3 0.04 -0.10 -0.03 -0.04 2.34 2.21 2d3rD1 LEU 9 H -0.07 0.92 0.37 -0.55 8.37 9.03 2d3rD1 LEU 9 HA -0.38 0.15 0.89 -0.75 4.35 4.26 2d3rD1 LEU 9 HB2 -0.23 0.04 0.29 -0.04 1.64 1.70 2d3rD1 LEU 9 HB3 -0.39 -0.05 0.15 -0.04 1.64 1.32 2d3rD1 LEU 9 HG -1.14 0.03 -0.03 -0.04 1.64 0.47 2d3rD1 LEU 9 HD13 -0.19 0.01 -0.26 -0.04 0.93 0.46 2d3rD1 LEU 9 HD23 -0.85 -0.01 -0.09 -0.04 0.89 -0.10 2d3rD1 ASP 10 H -0.10 0.45 0.02 -0.55 8.40 8.22 2d3rD1 ASP 10 HA -0.01 0.07 0.42 -0.75 4.63 4.35 2d3rD1 ASP 10 HB2 -0.19 -0.04 -0.02 -0.04 2.71 2.41 2d3rD1 ASP 10 HB3 -1.03 -0.00 0.13 -0.04 2.70 1.76 2d3rD1 THR 11 H 0.09 0.56 0.24 -0.55 8.28 8.62 2d3rD1 THR 11 HA 0.13 0.18 0.76 -0.75 4.39 4.70 2d3rD1 THR 11 HB 0.09 -0.02 -0.00 -0.04 4.32 4.34 2d3rD1 THR 11 HG23 0.25 0.02 -0.13 -0.04 1.22 1.32 2d3rD1 TYR 12 H 0.13 0.24 -0.07 -0.55 8.29 8.03 2d3rD1 TYR 12 HA 0.01 0.22 0.70 -0.75 4.56 4.74 2d3rD1 TYR 12 HB2 0.02 0.14 0.02 -0.04 3.06 3.20 2d3rD1 TYR 12 HB3 0.04 -0.10 0.08 -0.04 2.98 2.96 2d3rD1 TYR 12 HD2 -0.01 0.06 -0.12 -0.04 7.15 7.04 2d3rD1 TYR 12 HE2 -0.01 -0.05 -0.08 -0.04 6.85 6.67 2d3rD1 PRO 13 HA 0.02 0.16 0.42 -0.51 4.44 4.53 2d3rD1 PRO 13 HB2 -0.17 -0.08 0.02 -0.04 2.28 2.01 2d3rD1 PRO 13 HB3 -0.08 0.29 -0.01 -0.04 2.02 2.18 2d3rD1 PRO 13 HG2 -0.22 0.02 -0.04 -0.04 2.03 1.75 2d3rD1 PRO 13 HG3 -0.09 -0.02 -0.24 -0.04 2.03 1.64 2d3rD1 PRO 13 HD2 -1.02 0.05 0.08 -0.04 3.68 2.76 2d3rD1 PRO 13 HD3 -0.28 0.18 0.08 -0.04 3.65 3.58 2d3rD1 ASN 14 H 0.08 0.33 0.16 -0.55 8.53 8.56 2d3rD1 ASN 14 HA 0.09 0.10 0.72 -0.75 4.76 4.92 2d3rD1 ASN 14 HB2 0.10 0.08 0.18 -0.04 2.88 3.20 2d3rD1 ASN 14 HB3 0.09 -0.06 0.08 -0.04 2.79 2.86 2d3rD1 ASN 14 HD21 0.29 -0.05 -0.08 -0.04 7.03 7.15 2d3rD1 ASN 14 HD22 0.27 -0.01 -0.04 -0.04 7.74 7.92 2d3rD1 THR 15 H -0.03 0.34 -0.04 -0.55 8.28 8.01 2d3rD1 THR 15 HA -0.04 0.24 0.10 -0.75 4.39 3.93 2d3rD1 THR 15 HB -0.04 0.02 0.03 -0.04 4.32 4.28 2d3rD1 THR 15 HG23 -0.08 0.07 -0.15 -0.04 1.22 1.03 2d3rD1 ASP 16 H 0.01 0.06 -0.26 -0.55 8.40 7.66 2d3rD1 ASP 16 HA -0.00 0.13 0.54 -0.75 4.63 4.55 2d3rD1 ASP 16 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 2d3rD1 ASP 16 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 2d3rD1 ILE 17 H 0.00 0.41 -0.36 -0.55 8.25 7.75 2d3rD1 ILE 17 HA -0.01 0.25 0.82 -0.75 4.18 4.48 2d3rD1 ILE 17 HB -0.01 0.02 0.18 -0.04 1.89 2.04 2d3rD1 ILE 17 HG12 0.03 -0.11 -0.05 -0.04 1.49 1.33 2d3rD1 ILE 17 HG13 0.02 0.08 -0.07 -0.04 1.21 1.20 2d3rD1 ILE 17 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 2d3rD1 ILE 17 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2d3rD1 GLY 18 H -0.03 0.32 -0.08 -0.55 8.43 8.09 2d3rD1 GLY 18 HA2 -0.05 0.02 0.22 -0.51 4.01 3.69 2d3rD1 GLY 18 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 2d3rD1 ASP 19 H -0.03 0.11 -0.23 -0.55 8.40 7.71 2d3rD1 ASP 19 HA -0.14 0.13 0.50 -0.75 4.63 4.36 2d3rD1 ASP 19 HB2 0.01 -0.02 -0.28 -0.04 2.71 2.38 2d3rD1 ASP 19 HB3 0.01 0.13 -0.20 -0.04 2.70 2.61 2d3rD1 PRO 20 HA -0.29 0.07 0.53 -0.51 4.44 4.24 2d3rD1 PRO 20 HB2 -1.36 -0.02 -0.11 -0.04 2.28 0.75 2d3rD1 PRO 20 HB3 -0.40 0.05 0.04 -0.04 2.02 1.68 2d3rD1 PRO 20 HG2 -1.02 0.09 -0.07 -0.04 2.03 0.99 2d3rD1 PRO 20 HG3 -0.58 0.01 -0.07 -0.04 2.03 1.35 2d3rD1 PRO 20 HD2 -0.95 0.05 0.17 -0.04 3.68 2.92 2d3rD1 PRO 20 HD3 -0.41 0.22 0.13 -0.04 3.65 3.55 2d3rD1 ASN 21 H -0.27 0.12 0.06 -0.55 8.53 7.89 2d3rD1 ASN 21 HA -0.13 0.10 0.20 -0.75 4.76 4.17 2d3rD1 ASN 21 HB2 -0.06 0.01 0.10 -0.04 2.88 2.89 2d3rD1 ASN 21 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 2d3rD1 ASN 21 HD21 0.01 -0.01 0.07 -0.04 7.03 7.05 2d3rD1 ASN 21 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 2d3rD1 TYR 22 H -0.41 0.72 -0.47 -0.55 8.29 7.58 2d3rD1 TYR 22 HA -0.01 0.05 0.40 -0.75 4.56 4.25 2d3rD1 TYR 22 HB2 0.04 -0.02 0.14 -0.04 3.06 3.18 2d3rD1 TYR 22 HB3 0.01 0.08 0.05 -0.04 2.98 3.08 2d3rD1 TYR 22 HD2 0.08 0.37 -0.31 -0.04 7.15 7.24 2d3rD1 TYR 22 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.67 2d3rD1 GLN 23 H 0.20 0.06 0.14 -0.55 8.47 8.33 2d3rD1 GLN 23 HA 0.14 0.13 0.58 -0.75 4.36 4.46 2d3rD1 GLN 23 HB2 0.03 0.03 0.26 -0.04 2.15 2.43 2d3rD1 GLN 23 HB3 0.08 0.04 0.15 -0.04 2.02 2.25 2d3rD1 GLN 23 HG2 0.03 0.08 -0.07 -0.04 2.40 2.40 2d3rD1 GLN 23 HG3 0.01 -0.09 0.07 -0.04 2.39 2.34 2d3rD1 GLN 23 HE21 -0.06 -0.06 0.05 -0.04 6.97 6.86 2d3rD1 GLN 23 HE22 -0.01 0.30 0.11 -0.04 7.69 8.05 2d3rD1 HIS 24 H 0.08 0.65 0.33 -0.55 8.41 8.93 2d3rD1 HIS 24 HA 0.44 0.01 0.70 -0.75 4.63 5.03 2d3rD1 HIS 24 HB2 0.21 0.03 0.01 -0.04 3.26 3.47 2d3rD1 HIS 24 HB3 0.32 0.03 -0.41 -0.04 3.20 3.10 2d3rD1 HIS 24 HD2 0.06 0.01 -0.35 -0.04 6.97 6.64 2d3rD1 HIS 24 HE1 -0.03 -0.07 -0.03 -0.04 7.75 7.58 2d3rD1 ILE 25 H 0.31 0.61 0.28 -0.55 8.25 8.90 2d3rD1 ILE 25 HA -0.08 0.30 0.99 -0.75 4.18 4.64 2d3rD1 ILE 25 HB -0.30 -0.03 -0.03 -0.04 1.89 1.49 2d3rD1 ILE 25 HG12 -0.07 0.00 0.02 -0.04 1.49 1.40 2d3rD1 ILE 25 HG13 -0.33 -0.02 -0.01 -0.04 1.21 0.80 2d3rD1 ILE 25 HG23 0.08 0.06 -0.14 -0.04 0.93 0.89 2d3rD1 ILE 25 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 2d3rD1 GLY 26 H 0.03 0.42 0.35 -0.55 8.43 8.69 2d3rD1 GLY 26 HA2 0.09 0.19 0.93 -0.51 4.01 4.72 2d3rD1 GLY 26 HA3 0.13 0.04 0.29 -0.51 4.01 3.95 2d3rD1 ILE 27 H 0.03 0.58 0.28 -0.55 8.25 8.59 2d3rD1 ILE 27 HA 0.09 0.23 1.03 -0.75 4.18 4.78 2d3rD1 ILE 27 HB -0.02 -0.10 0.14 -0.04 1.89 1.87 2d3rD1 ILE 27 HG12 0.08 -0.09 -0.24 -0.04 1.49 1.20 2d3rD1 ILE 27 HG13 0.13 -0.01 -0.26 -0.04 1.21 1.03 2d3rD1 ILE 27 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.86 2d3rD1 ILE 27 HD13 0.14 0.04 -0.15 -0.04 0.88 0.87 2d3rD1 ASN 28 H 0.11 1.01 0.35 -0.55 8.53 9.45 2d3rD1 ASN 28 HA 0.03 0.15 0.94 -0.75 4.76 5.13 2d3rD1 ASN 28 HB2 0.18 -0.11 0.04 -0.04 2.88 2.95 2d3rD1 ASN 28 HB3 0.24 0.14 -0.11 -0.04 2.79 3.01 2d3rD1 ASN 28 HD21 0.13 -0.00 -0.19 -0.04 7.03 6.93 2d3rD1 ASN 28 HD22 0.20 -0.03 -0.23 -0.04 7.74 7.64 2d3rD1 ILE 29 H -0.01 0.29 0.10 -0.55 8.25 8.09 2d3rD1 ILE 29 HA 0.10 0.15 0.93 -0.75 4.18 4.60 2d3rD1 ILE 29 HB 0.03 -0.00 0.11 -0.04 1.89 1.99 2d3rD1 ILE 29 HG12 0.15 -0.02 -0.06 -0.04 1.49 1.52 2d3rD1 ILE 29 HG13 0.11 0.05 0.08 -0.04 1.21 1.40 2d3rD1 ILE 29 HG23 0.07 0.01 -0.06 -0.04 0.93 0.91 2d3rD1 ILE 29 HD13 0.24 -0.02 -0.24 -0.04 0.88 0.82 2d3rD1 LYS 30 H 0.17 0.68 0.17 -0.55 8.42 8.88 2d3rD1 LYS 30 HA 0.27 0.02 0.35 -0.75 4.32 4.21 2d3rD1 LYS 30 HB2 0.03 0.06 -0.30 -0.04 1.87 1.62 2d3rD1 LYS 30 HB3 0.04 -0.01 0.21 -0.04 1.79 1.99 2d3rD1 LYS 30 HG2 0.08 -0.07 0.13 -0.04 1.46 1.56 2d3rD1 LYS 30 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 2d3rD1 LYS 30 HD2 0.04 0.08 -0.00 -0.04 1.69 1.76 2d3rD1 LYS 30 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 2d3rD1 LYS 30 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 2d3rD1 LYS 30 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2d3rD1 SER 31 H -0.15 0.15 -0.42 -0.55 8.46 7.50 2d3rD1 SER 31 HA -0.98 -0.02 0.44 -0.75 4.49 3.18 2d3rD1 SER 31 HB2 -0.23 0.15 -0.02 -0.04 3.95 3.81 2d3rD1 SER 31 HB3 -0.19 0.19 -0.21 -0.04 3.93 3.69 2d3rD1 ILE 32 H -0.67 0.11 -0.00 -0.55 8.25 7.14 2d3rD1 ILE 32 HA -0.03 0.13 0.48 -0.75 4.18 4.00 2d3rD1 ILE 32 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 2d3rD1 ILE 32 HG12 0.11 -0.03 0.05 -0.04 1.49 1.58 2d3rD1 ILE 32 HG13 0.28 -0.01 -0.09 -0.04 1.21 1.35 2d3rD1 ILE 32 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 2d3rD1 ILE 32 HD13 0.09 -0.04 0.03 -0.04 0.88 0.91 2d3rD1 ARG 33 H -0.19 -0.02 -0.40 -0.55 8.46 7.30 2d3rD1 ARG 33 HA -0.06 0.13 0.58 -0.75 4.34 4.23 2d3rD1 ARG 33 HB2 -0.10 -0.05 0.05 -0.04 1.90 1.76 2d3rD1 ARG 33 HB3 -0.07 0.06 -0.01 -0.04 1.80 1.73 2d3rD1 ARG 33 HG2 -0.06 0.17 0.02 -0.04 1.67 1.77 2d3rD1 ARG 33 HG3 -0.08 -0.13 -0.08 -0.04 1.67 1.35 2d3rD1 ARG 33 HD2 -0.09 -0.06 -0.03 -0.04 3.22 2.99 2d3rD1 ARG 33 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2d3rD1 SER 34 H -0.03 0.18 0.00 -0.55 8.46 8.07 2d3rD1 SER 34 HA -0.05 0.05 0.10 -0.75 4.49 3.84 2d3rD1 SER 34 HB2 -0.02 -0.02 -0.07 -0.04 3.95 3.80 2d3rD1 SER 34 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.80 2d3rD1 LYS 35 H -0.20 0.42 0.34 -0.55 8.42 8.43 2d3rD1 LYS 35 HA -0.23 0.12 0.51 -0.75 4.32 3.97 2d3rD1 LYS 35 HB2 -1.15 -0.05 0.08 -0.04 1.87 0.71 2d3rD1 LYS 35 HB3 -1.10 -0.03 0.12 -0.04 1.79 0.74 2d3rD1 LYS 35 HG2 -0.22 -0.04 0.18 -0.04 1.46 1.33 2d3rD1 LYS 35 HG3 -0.30 -0.06 0.05 -0.04 1.46 1.11 2d3rD1 LYS 35 HD2 -0.10 -0.06 0.05 -0.04 1.69 1.55 2d3rD1 LYS 35 HD3 -0.16 0.08 0.02 -0.04 1.68 1.58 2d3rD1 LYS 35 HE2 -0.09 0.10 0.03 -0.04 2.99 2.98 2d3rD1 LYS 35 HE3 -0.04 -0.00 0.07 -0.04 2.99 2.98 2d3rD1 ALA 36 H -0.16 0.19 0.03 -0.55 8.40 7.92 2d3rD1 ALA 36 HA -0.03 0.13 0.45 -0.75 4.34 4.14 2d3rD1 ALA 36 HB3 0.05 -0.00 0.08 -0.04 1.41 1.49 2d3rD1 THR 37 H 0.02 0.27 0.20 -0.55 8.28 8.22 2d3rD1 THR 37 HA 0.07 0.20 1.00 -0.75 4.39 4.91 2d3rD1 THR 37 HB -0.05 0.02 0.02 -0.04 4.32 4.27 2d3rD1 THR 37 HG23 -0.04 0.00 -0.17 -0.04 1.22 0.97 2d3rD1 THR 38 H 0.18 0.61 0.31 -0.55 8.28 8.83 2d3rD1 THR 38 HA 0.16 0.10 0.87 -0.75 4.39 4.76 2d3rD1 THR 38 HB 0.12 -0.06 -0.08 -0.04 4.32 4.26 2d3rD1 THR 38 HG23 0.11 0.06 0.07 -0.04 1.22 1.41 2d3rD1 ARG 39 H 0.16 0.10 0.15 -0.55 8.46 8.31 2d3rD1 ARG 39 HA 0.36 0.18 0.45 -0.75 4.34 4.57 2d3rD1 ARG 39 HB2 -0.49 0.01 0.10 -0.04 1.90 1.48 2d3rD1 ARG 39 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.82 2d3rD1 ARG 39 HG2 -0.07 -0.05 -0.17 -0.04 1.67 1.34 2d3rD1 ARG 39 HG3 -0.11 0.06 -0.11 -0.04 1.67 1.46 2d3rD1 ARG 39 HD2 -0.81 0.01 -0.01 -0.04 3.22 2.36 2d3rD1 ARG 39 HD3 -0.25 -0.02 -0.02 -0.04 3.22 2.89 2d3rD1 TRP 40 H 0.34 0.60 0.14 -0.55 7.97 8.51 2d3rD1 TRP 40 HA 0.08 0.07 0.60 -0.75 4.62 4.62 2d3rD1 TRP 40 HB2 0.12 0.08 -0.22 -0.04 3.23 3.17 2d3rD1 TRP 40 HB3 0.12 -0.08 -0.24 -0.04 3.23 2.99 2d3rD1 TRP 40 HD1 0.13 0.01 0.01 -0.04 7.22 7.32 2d3rD1 TRP 40 HE1 0.28 0.02 -0.18 -0.04 10.20 10.28 2d3rD1 TRP 40 HE3 0.03 0.11 -0.32 -0.04 7.59 7.37 2d3rD1 TRP 40 HZ2 0.44 0.01 -0.12 -0.04 7.44 7.73 2d3rD1 TRP 40 HZ3 -0.01 0.05 -0.34 -0.04 7.13 6.79 2d3rD1 TRP 40 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.03 2d3rD1 ASN 41 H -0.22 0.19 -0.01 -0.55 8.53 7.94 2d3rD1 ASN 41 HA -0.34 0.14 0.95 -0.75 4.76 4.76 2d3rD1 ASN 41 HB2 -0.17 -0.02 0.07 -0.04 2.88 2.72 2d3rD1 ASN 41 HB3 -0.22 0.09 -0.05 -0.04 2.79 2.58 2d3rD1 ASN 41 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 2d3rD1 ASN 41 HD22 -0.12 0.05 0.03 -0.04 7.74 7.66 2d3rD1 VAL 42 H -0.62 0.16 0.05 -0.55 8.24 7.29 2d3rD1 VAL 42 HA -0.80 0.03 0.41 -0.75 4.13 3.02 2d3rD1 VAL 42 HB -0.26 0.01 0.08 -0.04 2.12 1.91 2d3rD1 VAL 42 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 2d3rD1 VAL 42 HG23 -0.54 0.01 -0.06 -0.04 0.95 0.32 2d3rD1 GLN 43 H -0.35 0.17 0.13 -0.55 8.47 7.87 2d3rD1 GLN 43 HA -0.27 0.13 0.85 -0.75 4.36 4.33 2d3rD1 GLN 43 HB2 -1.27 -0.03 0.16 -0.04 2.15 0.97 2d3rD1 GLN 43 HB3 -0.41 0.03 -0.00 -0.04 2.02 1.60 2d3rD1 GLN 43 HG2 -0.33 0.01 -0.06 -0.04 2.40 1.98 2d3rD1 GLN 43 HG3 -0.61 0.12 -0.08 -0.04 2.39 1.78 2d3rD1 GLN 43 HE21 -0.06 0.03 -0.03 -0.04 6.97 6.87 2d3rD1 GLN 43 HE22 -0.17 0.04 -0.01 -0.04 7.69 7.51 2d3rD1 ASP 44 H -0.11 0.18 0.05 -0.55 8.40 7.97 2d3rD1 ASP 44 HA 0.02 0.16 0.42 -0.75 4.63 4.47 2d3rD1 ASP 44 HB2 -0.04 0.03 0.08 -0.04 2.71 2.75 2d3rD1 ASP 44 HB3 -0.03 0.01 0.14 -0.04 2.70 2.77 2d3rD1 GLY 45 H 0.07 0.49 0.36 -0.55 8.43 8.80 2d3rD1 GLY 45 HA2 0.05 -0.08 0.27 -0.51 4.01 3.75 2d3rD1 GLY 45 HA3 0.02 0.12 0.59 -0.51 4.01 4.23 2d3rD1 LYS 46 H 0.10 0.39 0.00 -0.55 8.42 8.36 2d3rD1 LYS 46 HA 0.09 0.14 0.97 -0.75 4.32 4.76 2d3rD1 LYS 46 HB2 -0.08 0.13 0.01 -0.04 1.87 1.89 2d3rD1 LYS 46 HB3 0.21 0.04 -0.08 -0.04 1.79 1.92 2d3rD1 LYS 46 HG2 -0.03 0.04 -0.36 -0.04 1.46 1.07 2d3rD1 LYS 46 HG3 -0.08 -0.01 -0.10 -0.04 1.46 1.23 2d3rD1 LYS 46 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 2d3rD1 LYS 46 HD3 0.04 0.08 -0.00 -0.04 1.68 1.76 2d3rD1 LYS 46 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2d3rD1 LYS 46 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 2d3rD1 VAL 47 H 0.07 0.13 0.17 -0.55 8.24 8.07 2d3rD1 VAL 47 HA -0.07 0.28 0.75 -0.75 4.13 4.33 2d3rD1 VAL 47 HB -0.00 -0.04 0.22 -0.04 2.12 2.25 2d3rD1 VAL 47 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 2d3rD1 VAL 47 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 2d3rD1 GLY 48 H -0.78 0.49 0.50 -0.55 8.43 8.10 2d3rD1 GLY 48 HA2 -0.83 0.23 1.06 -0.51 4.01 3.95 2d3rD1 GLY 48 HA3 -1.57 -0.02 0.44 -0.51 4.01 2.35 2d3rD1 THR 49 H -0.45 0.60 0.41 -0.55 8.28 8.29 2d3rD1 THR 49 HA -0.40 0.23 1.21 -0.75 4.39 4.68 2d3rD1 THR 49 HB -0.18 -0.05 0.03 -0.04 4.32 4.08 2d3rD1 THR 49 HG23 -0.36 -0.00 -0.09 -0.04 1.22 0.73 2d3rD1 ALA 50 H -0.54 0.71 0.45 -0.55 8.40 8.47 2d3rD1 ALA 50 HA -0.31 0.35 1.24 -0.75 4.34 4.87 2d3rD1 ALA 50 HB3 -0.84 -0.02 0.01 -0.04 1.41 0.51 2d3rD1 HIS 51 H -0.08 0.78 0.45 -0.55 8.41 9.01 2d3rD1 HIS 51 HA -0.05 0.29 1.24 -0.75 4.63 5.36 2d3rD1 HIS 51 HB2 -0.04 -0.05 0.12 -0.04 3.26 3.25 2d3rD1 HIS 51 HB3 -0.04 0.03 0.10 -0.04 3.20 3.26 2d3rD1 HIS 51 HD2 -0.05 0.07 -0.06 -0.04 6.97 6.88 2d3rD1 HIS 51 HE1 -0.03 -0.01 -0.10 -0.04 7.75 7.56 2d3rD1 ILE 52 H 0.03 0.82 0.48 -0.55 8.25 9.04 2d3rD1 ILE 52 HA 0.06 0.29 1.16 -0.75 4.18 4.93 2d3rD1 ILE 52 HB -0.11 -0.06 0.13 -0.04 1.89 1.81 2d3rD1 ILE 52 HG12 0.15 -0.00 -0.03 -0.04 1.49 1.56 2d3rD1 ILE 52 HG13 0.06 0.06 -0.09 -0.04 1.21 1.20 2d3rD1 ILE 52 HG23 0.21 0.02 -0.06 -0.04 0.93 1.06 2d3rD1 ILE 52 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.67 2d3rD1 SER 53 H 0.05 0.55 0.39 -0.55 8.46 8.90 2d3rD1 SER 53 HA -0.07 0.23 1.09 -0.75 4.49 4.98 2d3rD1 SER 53 HB2 -0.02 -0.01 -0.29 -0.04 3.95 3.59 2d3rD1 SER 53 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 2d3rD1 TYR 54 H -0.31 0.68 0.47 -0.55 8.29 8.58 2d3rD1 TYR 54 HA -0.21 0.23 0.66 -0.75 4.56 4.49 2d3rD1 TYR 54 HB2 -0.44 0.09 -0.04 -0.04 3.06 2.63 2d3rD1 TYR 54 HB3 -1.67 -0.04 0.05 -0.04 2.98 1.29 2d3rD1 TYR 54 HD2 -0.12 0.02 -0.24 -0.04 7.15 6.77 2d3rD1 TYR 54 HE2 0.05 0.09 -0.10 -0.04 6.85 6.85 2d3rD1 ASN 55 H -0.92 0.26 0.21 -0.55 8.53 7.54 2d3rD1 ASN 55 HA -0.36 0.22 0.90 -0.75 4.76 4.77 2d3rD1 ASN 55 HB2 -0.21 0.14 0.06 -0.04 2.88 2.82 2d3rD1 ASN 55 HB3 -0.27 0.01 0.15 -0.04 2.79 2.64 2d3rD1 ASN 55 HD21 -0.09 0.02 0.04 -0.04 7.03 6.96 2d3rD1 ASN 55 HD22 -0.11 0.07 0.07 -0.04 7.74 7.72 2d3rD1 SER 56 H -0.16 0.78 0.41 -0.55 8.46 8.95 2d3rD1 SER 56 HA -0.13 0.01 0.30 -0.75 4.49 3.92 2d3rD1 SER 56 HB2 0.18 0.06 0.16 -0.04 3.95 4.32 2d3rD1 SER 56 HB3 0.24 0.04 0.17 -0.04 3.93 4.33 2d3rD1 VAL 57 H -0.12 -0.01 -0.19 -0.55 8.24 7.37 2d3rD1 VAL 57 HA -0.02 0.22 0.75 -0.75 4.13 4.32 2d3rD1 VAL 57 HB -0.07 -0.07 0.08 -0.04 2.12 2.02 2d3rD1 VAL 57 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.91 2d3rD1 VAL 57 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 2d3rD1 ALA 58 H -0.15 -0.02 -0.02 -0.55 8.40 7.66 2d3rD1 ALA 58 HA -0.07 0.11 0.48 -0.75 4.34 4.10 2d3rD1 ALA 58 HB3 -0.13 -0.00 0.10 -0.04 1.41 1.33 2d3rD1 LYS 59 H -0.20 0.26 -0.20 -0.55 8.42 7.72 2d3rD1 LYS 59 HA 0.06 -0.03 0.32 -0.75 4.32 3.92 2d3rD1 LYS 59 HB2 -0.01 0.15 -0.05 -0.04 1.87 1.92 2d3rD1 LYS 59 HB3 0.04 -0.12 -0.09 -0.04 1.79 1.57 2d3rD1 LYS 59 HG2 0.06 -0.13 0.04 -0.04 1.46 1.39 2d3rD1 LYS 59 HG3 -0.01 0.17 -0.25 -0.04 1.46 1.32 2d3rD1 LYS 59 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2d3rD1 LYS 59 HD3 0.00 -0.12 -0.02 -0.04 1.68 1.51 2d3rD1 LYS 59 HE2 -0.00 0.11 0.03 -0.04 2.99 3.09 2d3rD1 LYS 59 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2d3rD1 ARG 60 H -0.11 0.07 -0.06 -0.55 8.46 7.81 2d3rD1 ARG 60 HA 0.05 0.14 0.88 -0.75 4.34 4.65 2d3rD1 ARG 60 HB2 -0.02 0.23 -0.31 -0.04 1.90 1.76 2d3rD1 ARG 60 HB3 -0.05 -0.11 -0.06 -0.04 1.80 1.54 2d3rD1 ARG 60 HG2 0.01 -0.05 -0.28 -0.04 1.67 1.30 2d3rD1 ARG 60 HG3 0.03 -0.00 -0.26 -0.04 1.67 1.40 2d3rD1 ARG 60 HD2 -0.02 0.08 -0.09 -0.04 3.22 3.16 2d3rD1 ARG 60 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2d3rD1 LEU 61 H 0.16 0.54 0.27 -0.55 8.37 8.79 2d3rD1 LEU 61 HA 0.21 0.24 0.92 -0.75 4.35 4.98 2d3rD1 LEU 61 HB2 0.17 -0.08 0.07 -0.04 1.64 1.76 2d3rD1 LEU 61 HB3 0.18 0.06 0.21 -0.04 1.64 2.06 2d3rD1 LEU 61 HG 0.17 0.04 -0.27 -0.04 1.64 1.54 2d3rD1 LEU 61 HD13 0.21 0.03 -0.09 -0.04 0.93 1.04 2d3rD1 LEU 61 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.92 2d3rD1 SER 62 H 0.07 0.51 0.44 -0.55 8.46 8.93 2d3rD1 SER 62 HA 0.08 0.24 1.12 -0.75 4.49 5.18 2d3rD1 SER 62 HB2 0.03 0.02 -0.02 -0.04 3.95 3.95 2d3rD1 SER 62 HB3 0.04 -0.04 -0.10 -0.04 3.93 3.78 2d3rD1 ALA 63 H 0.06 0.68 0.43 -0.55 8.40 9.02 2d3rD1 ALA 63 HA 0.05 0.27 1.01 -0.75 4.34 4.91 2d3rD1 ALA 63 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 2d3rD1 ILE 64 H 0.02 0.66 0.36 -0.55 8.25 8.75 2d3rD1 ILE 64 HA 0.01 0.25 0.98 -0.75 4.18 4.67 2d3rD1 ILE 64 HB 0.04 -0.02 -0.22 -0.04 1.89 1.65 2d3rD1 ILE 64 HG12 0.04 0.06 -0.10 -0.04 1.49 1.46 2d3rD1 ILE 64 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.06 2d3rD1 ILE 64 HG23 0.13 0.01 0.03 -0.04 0.93 1.06 2d3rD1 ILE 64 HD13 0.07 -0.00 -0.25 -0.04 0.88 0.66 2d3rD1 VAL 65 H -0.03 0.72 0.38 -0.55 8.24 8.76 2d3rD1 VAL 65 HA -0.10 0.40 1.30 -0.75 4.13 4.97 2d3rD1 VAL 65 HB -0.27 -0.06 -0.02 -0.04 2.12 1.73 2d3rD1 VAL 65 HG13 -0.56 -0.01 0.03 -0.04 0.97 0.40 2d3rD1 VAL 65 HG23 -0.09 0.00 -0.13 -0.04 0.95 0.70 2d3rD1 SER 66 H -0.08 0.60 0.46 -0.55 8.46 8.89 2d3rD1 SER 66 HA 0.22 0.22 1.00 -0.75 4.49 5.17 2d3rD1 SER 66 HB2 0.09 0.03 0.01 -0.04 3.95 4.04 2d3rD1 SER 66 HB3 0.09 -0.05 -0.25 -0.04 3.93 3.68 2d3rD1 TYR 67 H 0.22 0.31 0.18 -0.55 8.29 8.45 2d3rD1 TYR 67 HA -0.00 0.18 0.74 -0.75 4.56 4.72 2d3rD1 TYR 67 HB2 0.06 0.01 0.03 -0.04 3.06 3.12 2d3rD1 TYR 67 HB3 0.02 0.08 0.04 -0.04 2.98 3.09 2d3rD1 TYR 67 HD2 0.10 0.05 -0.17 -0.04 7.15 7.08 2d3rD1 TYR 67 HE2 0.18 0.19 -0.09 -0.04 6.85 7.10 2d3rD1 PRO 68 HA 0.05 -0.05 0.41 -0.51 4.44 4.34 2d3rD1 PRO 68 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 2d3rD1 PRO 68 HB3 0.04 -0.00 0.07 -0.04 2.02 2.09 2d3rD1 PRO 68 HG2 0.07 0.03 0.09 -0.04 2.03 2.17 2d3rD1 PRO 68 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 2d3rD1 PRO 68 HD2 0.21 0.12 0.21 -0.04 3.68 4.18 2d3rD1 PRO 68 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 2d3rD1 GLY 69 H 0.04 0.01 0.09 -0.55 8.43 8.03 2d3rD1 GLY 69 HA2 0.05 0.27 0.15 -0.51 4.01 3.97 2d3rD1 GLY 69 HA3 0.03 -0.04 0.31 -0.51 4.01 3.80 2d3rD1 GLY 70 H 0.03 0.05 0.15 -0.55 8.43 8.12 2d3rD1 GLY 70 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2d3rD1 GLY 70 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 2d3rD1 SER 71 H 0.11 0.23 -0.15 -0.55 8.46 8.09 2d3rD1 SER 71 HA 0.07 0.01 0.27 -0.75 4.49 4.09 2d3rD1 SER 71 HB2 0.06 -0.15 0.11 -0.04 3.95 3.92 2d3rD1 SER 71 HB3 0.12 0.11 0.11 -0.04 3.93 4.23 2d3rD1 SER 72 H 0.10 0.20 0.09 -0.55 8.46 8.30 2d3rD1 SER 72 HA 0.19 0.25 0.96 -0.75 4.49 5.14 2d3rD1 SER 72 HB2 0.10 -0.01 -0.10 -0.04 3.95 3.89 2d3rD1 SER 72 HB3 0.08 -0.01 0.00 -0.04 3.93 3.96 2d3rD1 ALA 73 H 0.19 0.71 0.43 -0.55 8.40 9.18 2d3rD1 ALA 73 HA 0.13 0.13 1.00 -0.75 4.34 4.85 2d3rD1 ALA 73 HB3 0.30 0.02 0.10 -0.04 1.41 1.79 2d3rD1 THR 74 H 0.08 0.22 0.24 -0.55 8.28 8.27 2d3rD1 THR 74 HA 0.04 0.28 1.15 -0.75 4.39 5.10 2d3rD1 THR 74 HB 0.04 -0.01 -0.02 -0.04 4.32 4.28 2d3rD1 THR 74 HG23 0.05 -0.00 0.01 -0.04 1.22 1.24 2d3rD1 VAL 75 H 0.04 0.60 0.34 -0.55 8.24 8.68 2d3rD1 VAL 75 HA 0.07 0.11 0.74 -0.75 4.13 4.30 2d3rD1 VAL 75 HB 0.07 0.04 -0.34 -0.04 2.12 1.85 2d3rD1 VAL 75 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.75 2d3rD1 VAL 75 HG23 0.08 0.04 -0.25 -0.04 0.95 0.77 2d3rD1 SER 76 H 0.09 0.25 0.19 -0.55 8.46 8.44 2d3rD1 SER 76 HA 0.12 0.36 0.94 -0.75 4.49 5.15 2d3rD1 SER 76 HB2 0.07 -0.02 -0.10 -0.04 3.95 3.86 2d3rD1 SER 76 HB3 0.06 -0.05 -0.06 -0.04 3.93 3.84 2d3rD1 TYR 77 H 0.16 0.44 0.17 -0.55 8.29 8.51 2d3rD1 TYR 77 HA 0.04 0.09 0.71 -0.75 4.56 4.65 2d3rD1 TYR 77 HB2 0.05 0.05 -0.24 -0.04 3.06 2.88 2d3rD1 TYR 77 HB3 0.06 -0.04 -0.03 -0.04 2.98 2.93 2d3rD1 TYR 77 HD2 0.04 -0.04 -0.07 -0.04 7.15 7.04 2d3rD1 TYR 77 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.79 2d3rD1 ASP 78 H -0.28 0.17 0.17 -0.55 8.40 7.91 2d3rD1 ASP 78 HA -0.09 0.11 0.81 -0.75 4.63 4.71 2d3rD1 ASP 78 HB2 -0.18 -0.04 0.20 -0.04 2.71 2.65 2d3rD1 ASP 78 HB3 -0.10 0.13 0.12 -0.04 2.70 2.81 2d3rD1 VAL 79 H -0.02 0.43 0.11 -0.55 8.24 8.21 2d3rD1 VAL 79 HA -0.12 0.08 0.58 -0.75 4.13 3.92 2d3rD1 VAL 79 HB -0.27 0.14 -0.46 -0.04 2.12 1.49 2d3rD1 VAL 79 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 2d3rD1 VAL 79 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 2d3rD1 ASP 80 H -0.01 0.24 0.06 -0.55 8.40 8.13 2d3rD1 ASP 80 HA 0.10 0.12 0.80 -0.75 4.63 4.90 2d3rD1 ASP 80 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 2d3rD1 ASP 80 HB3 -0.03 0.03 0.21 -0.04 2.70 2.87 2d3rD1 LEU 81 H 0.05 0.32 -0.01 -0.55 8.37 8.18 2d3rD1 LEU 81 HA -0.04 0.13 0.24 -0.75 4.35 3.92 2d3rD1 LEU 81 HB2 -0.41 -0.01 -0.04 -0.04 1.64 1.14 2d3rD1 LEU 81 HB3 -0.10 0.04 -0.01 -0.04 1.64 1.53 2d3rD1 LEU 81 HG -0.31 0.06 -0.10 -0.04 1.64 1.26 2d3rD1 LEU 81 HD13 -0.62 -0.00 -0.09 -0.04 0.93 0.19 2d3rD1 LEU 81 HD23 0.01 0.02 -0.10 -0.04 0.89 0.77 2d3rD1 ASN 82 H -0.05 0.08 -0.47 -0.55 8.53 7.55 2d3rD1 ASN 82 HA -0.16 0.21 0.51 -0.75 4.76 4.57 2d3rD1 ASN 82 HB2 -0.44 0.03 -0.02 -0.04 2.88 2.41 2d3rD1 ASN 82 HB3 -1.13 0.05 0.04 -0.04 2.79 1.71 2d3rD1 ASN 82 HD21 0.36 -0.02 -0.17 -0.04 7.03 7.16 2d3rD1 ASN 82 HD22 0.15 0.10 -0.23 -0.04 7.74 7.73 2d3rD1 ASN 83 H -0.13 0.29 -0.37 -0.55 8.53 7.78 2d3rD1 ASN 83 HA -0.20 0.18 0.69 -0.75 4.76 4.68 2d3rD1 ASN 83 HB2 -0.09 0.11 0.06 -0.04 2.88 2.92 2d3rD1 ASN 83 HB3 -0.08 0.01 0.12 -0.04 2.79 2.79 2d3rD1 ASN 83 HD21 -0.22 0.03 -0.12 -0.04 7.03 6.68 2d3rD1 ASN 83 HD22 -0.23 -0.21 -0.31 -0.04 7.74 6.94 2d3rD1 ILE 84 H -0.07 0.11 -0.43 -0.55 8.25 7.31 2d3rD1 ILE 84 HA -0.01 0.20 0.85 -0.75 4.18 4.47 2d3rD1 ILE 84 HB -0.01 -0.07 0.02 -0.04 1.89 1.80 2d3rD1 ILE 84 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 2d3rD1 ILE 84 HG13 -0.01 0.00 -0.51 -0.04 1.21 0.66 2d3rD1 ILE 84 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2d3rD1 ILE 84 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 2d3rD1 LEU 85 H -0.03 0.28 0.07 -0.55 8.37 8.15 2d3rD1 LEU 85 HA 0.03 0.15 0.62 -0.75 4.35 4.40 2d3rD1 LEU 85 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.53 2d3rD1 LEU 85 HB3 0.04 0.10 -0.13 -0.04 1.64 1.61 2d3rD1 LEU 85 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2d3rD1 LEU 85 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2d3rD1 LEU 85 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.69 2d3rD1 PRO 86 HA 0.10 0.03 0.48 -0.51 4.44 4.53 2d3rD1 PRO 86 HB2 0.16 0.06 0.07 -0.04 2.28 2.52 2d3rD1 PRO 86 HB3 0.09 -0.01 0.14 -0.04 2.02 2.21 2d3rD1 PRO 86 HG2 0.10 0.18 0.03 -0.04 2.03 2.30 2d3rD1 PRO 86 HG3 0.07 -0.10 0.14 -0.04 2.03 2.10 2d3rD1 PRO 86 HD2 0.05 0.07 0.10 -0.04 3.68 3.87 2d3rD1 PRO 86 HD3 0.05 0.15 0.15 -0.04 3.65 3.96 2d3rD1 GLU 87 H 0.18 0.10 0.14 -0.55 8.60 8.47 2d3rD1 GLU 87 HA 0.25 0.06 0.46 -0.75 4.29 4.30 2d3rD1 GLU 87 HB2 0.31 -0.11 0.19 -0.04 2.09 2.44 2d3rD1 GLU 87 HB3 0.16 0.01 0.03 -0.04 1.99 2.15 2d3rD1 GLU 87 HG2 0.36 0.05 0.07 -0.04 2.34 2.78 2d3rD1 GLU 87 HG3 0.25 -0.02 0.10 -0.04 2.34 2.63 2d3rD1 TRP 88 H 0.41 0.04 -0.09 -0.55 7.97 7.78 2d3rD1 TRP 88 HA 0.13 0.21 0.96 -0.75 4.62 5.17 2d3rD1 TRP 88 HB2 0.01 -0.07 0.07 -0.04 3.23 3.21 2d3rD1 TRP 88 HB3 0.01 0.06 -0.02 -0.04 3.23 3.23 2d3rD1 TRP 88 HD1 -0.01 -0.05 -0.00 -0.04 7.22 7.11 2d3rD1 TRP 88 HE1 -0.28 -0.01 -0.04 -0.04 10.20 9.83 2d3rD1 TRP 88 HE3 0.00 0.03 -0.41 -0.04 7.59 7.18 2d3rD1 TRP 88 HZ2 -0.39 -0.01 -0.05 -0.04 7.44 6.95 2d3rD1 TRP 88 HZ3 0.02 0.10 -0.20 -0.04 7.13 7.01 2d3rD1 TRP 88 HH2 -0.06 0.01 -0.06 -0.04 7.19 7.04 2d3rD1 VAL 89 H 0.26 0.56 0.38 -0.55 8.24 8.89 2d3rD1 VAL 89 HA 0.12 0.09 0.83 -0.75 4.13 4.41 2d3rD1 VAL 89 HB 0.02 0.13 0.05 -0.04 2.12 2.29 2d3rD1 VAL 89 HG13 0.08 -0.01 -0.38 -0.04 0.97 0.62 2d3rD1 VAL 89 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 2d3rD1 ARG 90 H 0.02 0.83 0.26 -0.55 8.46 9.02 2d3rD1 ARG 90 HA 0.03 0.12 0.77 -0.75 4.34 4.50 2d3rD1 ARG 90 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.79 2d3rD1 ARG 90 HB3 -0.03 -0.01 -0.11 -0.04 1.80 1.61 2d3rD1 ARG 90 HG2 -0.03 0.18 0.01 -0.04 1.67 1.79 2d3rD1 ARG 90 HG3 0.02 -0.03 0.10 -0.04 1.67 1.71 2d3rD1 ARG 90 HD2 -0.04 -0.08 0.07 -0.04 3.22 3.13 2d3rD1 ARG 90 HD3 -0.08 -0.00 -0.01 -0.04 3.22 3.08 2d3rD1 VAL 91 H -0.07 0.19 0.16 -0.55 8.24 7.96 2d3rD1 VAL 91 HA -0.41 0.27 1.12 -0.75 4.13 4.36 2d3rD1 VAL 91 HB -0.28 0.03 0.10 -0.04 2.12 1.92 2d3rD1 VAL 91 HG13 -0.52 -0.01 -0.10 -0.04 0.97 0.29 2d3rD1 VAL 91 HG23 -0.36 -0.01 -0.04 -0.04 0.95 0.50 2d3rD1 GLY 92 H -1.00 0.79 0.46 -0.55 8.43 8.13 2d3rD1 GLY 92 HA2 -0.16 0.07 0.67 -0.51 4.01 4.08 2d3rD1 GLY 92 HA3 -0.86 0.07 0.39 -0.51 4.01 3.10 2d3rD1 LEU 93 H -0.51 0.62 0.40 -0.55 8.37 8.34 2d3rD1 LEU 93 HA -0.33 0.35 1.13 -0.75 4.35 4.74 2d3rD1 LEU 93 HB2 -0.59 -0.07 0.12 -0.04 1.64 1.06 2d3rD1 LEU 93 HB3 -0.50 0.01 0.05 -0.04 1.64 1.16 2d3rD1 LEU 93 HG -1.63 -0.06 -0.20 -0.04 1.64 -0.29 2d3rD1 LEU 93 HD13 -1.09 -0.01 -0.06 -0.04 0.93 -0.27 2d3rD1 LEU 93 HD23 -0.94 0.02 -0.00 -0.04 0.89 -0.08 2d3rD1 SER 94 H -0.05 0.66 0.39 -0.55 8.46 8.92 2d3rD1 SER 94 HA -0.06 0.19 0.93 -0.75 4.49 4.79 2d3rD1 SER 94 HB2 -0.13 0.03 0.10 -0.04 3.95 3.91 2d3rD1 SER 94 HB3 -0.02 -0.08 -0.23 -0.04 3.93 3.56 2d3rD1 ALA 95 H -0.08 0.65 0.37 -0.55 8.40 8.80 2d3rD1 ALA 95 HA -0.05 0.26 0.80 -0.75 4.34 4.60 2d3rD1 ALA 95 HB3 -0.05 -0.04 -0.01 -0.04 1.41 1.27 2d3rD1 SER 96 H -0.01 0.39 0.32 -0.55 8.46 8.60 2d3rD1 SER 96 HA -0.02 0.29 0.82 -0.75 4.49 4.83 2d3rD1 SER 96 HB2 -0.02 -0.11 0.16 -0.04 3.95 3.94 2d3rD1 SER 96 HB3 -0.04 0.05 -0.22 -0.04 3.93 3.68 2d3rD1 THR 97 H -0.01 0.53 0.41 -0.55 8.28 8.66 2d3rD1 THR 97 HA 0.01 0.13 0.56 -0.75 4.39 4.33 2d3rD1 THR 97 HB 0.01 0.16 0.26 -0.04 4.32 4.71 2d3rD1 THR 97 HG23 0.02 0.04 0.10 -0.04 1.22 1.33 2d3rD1 GLY 98 H -0.02 0.36 0.00 -0.55 8.43 8.23 2d3rD1 GLY 98 HA2 -0.05 0.13 0.80 -0.51 4.01 4.38 2d3rD1 GLY 98 HA3 -0.08 -0.05 0.38 -0.51 4.01 3.75 2d3rD1 LEU 99 H -0.12 0.10 0.11 -0.55 8.37 7.92 2d3rD1 LEU 99 HA -0.12 0.08 0.52 -0.75 4.35 4.07 2d3rD1 LEU 99 HB2 -0.17 0.03 0.11 -0.04 1.64 1.58 2d3rD1 LEU 99 HB3 -0.28 -0.08 0.15 -0.04 1.64 1.39 2d3rD1 LEU 99 HG -0.66 0.00 -0.22 -0.04 1.64 0.72 2d3rD1 LEU 99 HD13 -0.18 0.01 -0.03 -0.04 0.93 0.69 2d3rD1 LEU 99 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 2d3rD1 TYR 100 H -0.17 -0.00 -0.09 -0.55 8.29 7.49 2d3rD1 TYR 100 HA -0.03 0.14 0.56 -0.75 4.56 4.47 2d3rD1 TYR 100 HB2 -0.15 -0.07 -0.19 -0.04 3.06 2.60 2d3rD1 TYR 100 HB3 -0.03 0.09 -0.33 -0.04 2.98 2.67 2d3rD1 TYR 100 HD2 -0.14 0.03 -0.06 -0.04 7.15 6.95 2d3rD1 TYR 100 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2d3rD1 LYS 101 H 0.13 0.23 0.16 -0.55 8.42 8.38 2d3rD1 LYS 101 HA 0.04 0.19 0.91 -0.75 4.32 4.71 2d3rD1 LYS 101 HB2 0.03 0.02 -0.16 -0.04 1.87 1.72 2d3rD1 LYS 101 HB3 0.02 0.08 -0.48 -0.04 1.79 1.36 2d3rD1 LYS 101 HG2 0.05 -0.08 -0.08 -0.04 1.46 1.31 2d3rD1 LYS 101 HG3 0.02 0.20 -0.36 -0.04 1.46 1.29 2d3rD1 LYS 101 HD2 0.00 0.15 -0.19 -0.04 1.69 1.62 2d3rD1 LYS 101 HD3 0.04 -0.09 0.04 -0.04 1.68 1.64 2d3rD1 LYS 101 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.86 2d3rD1 LYS 101 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2d3rD1 GLU 102 H 0.04 0.34 0.24 -0.55 8.60 8.67 2d3rD1 GLU 102 HA 0.05 0.14 0.56 -0.75 4.29 4.29 2d3rD1 GLU 102 HB2 0.07 -0.00 0.05 -0.04 2.09 2.17 2d3rD1 GLU 102 HB3 0.06 -0.06 -0.17 -0.04 1.99 1.78 2d3rD1 GLU 102 HG2 0.05 -0.01 -0.16 -0.04 2.34 2.17 2d3rD1 GLU 102 HG3 0.07 0.23 -0.39 -0.04 2.34 2.21 2d3rD1 THR 103 H 0.06 0.51 0.36 -0.55 8.28 8.66 2d3rD1 THR 103 HA 0.04 0.12 0.77 -0.75 4.39 4.56 2d3rD1 THR 103 HB 0.06 -0.04 0.10 -0.04 4.32 4.40 2d3rD1 THR 103 HG23 0.05 0.04 0.02 -0.04 1.22 1.28 2d3rD1 ASN 104 H 0.04 0.15 -0.01 -0.55 8.53 8.16 2d3rD1 ASN 104 HA 0.09 0.19 0.58 -0.75 4.76 4.87 2d3rD1 ASN 104 HB2 0.00 -0.13 0.08 -0.04 2.88 2.80 2d3rD1 ASN 104 HB3 0.01 0.04 0.04 -0.04 2.79 2.83 2d3rD1 ASN 104 HD21 0.05 -0.06 -0.21 -0.04 7.03 6.78 2d3rD1 ASN 104 HD22 0.06 -0.00 -0.12 -0.04 7.74 7.63 2d3rD1 THR 105 H 0.12 0.36 -0.16 -0.55 8.28 8.05 2d3rD1 THR 105 HA 0.06 0.18 0.61 -0.75 4.39 4.49 2d3rD1 THR 105 HB 0.12 -0.04 0.05 -0.04 4.32 4.41 2d3rD1 THR 105 HG23 0.09 0.01 -0.21 -0.04 1.22 1.07 2d3rD1 ILE 106 H 0.06 0.74 0.38 -0.55 8.25 8.88 2d3rD1 ILE 106 HA 0.25 0.22 1.04 -0.75 4.18 4.93 2d3rD1 ILE 106 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2d3rD1 ILE 106 HG12 -0.06 0.07 -0.05 -0.04 1.49 1.41 2d3rD1 ILE 106 HG13 -0.21 -0.01 -0.07 -0.04 1.21 0.88 2d3rD1 ILE 106 HG23 0.32 -0.01 -0.11 -0.04 0.93 1.10 2d3rD1 ILE 106 HD13 0.08 0.01 -0.22 -0.04 0.88 0.72 2d3rD1 LEU 107 H 0.25 0.61 0.30 -0.55 8.37 8.98 2d3rD1 LEU 107 HA 0.23 0.09 0.81 -0.75 4.35 4.72 2d3rD1 LEU 107 HB2 0.11 -0.01 0.04 -0.04 1.64 1.74 2d3rD1 LEU 107 HB3 0.10 0.06 0.01 -0.04 1.64 1.77 2d3rD1 LEU 107 HG 0.12 -0.05 -0.20 -0.04 1.64 1.46 2d3rD1 LEU 107 HD13 0.10 0.01 -0.28 -0.04 0.93 0.72 2d3rD1 LEU 107 HD23 0.06 0.01 -0.08 -0.04 0.89 0.83 2d3rD1 SER 108 H 0.26 0.18 0.31 -0.55 8.46 8.67 2d3rD1 SER 108 HA 0.08 0.25 0.63 -0.75 4.49 4.69 2d3rD1 SER 108 HB2 0.11 0.11 0.23 -0.04 3.95 4.36 2d3rD1 SER 108 HB3 0.08 0.06 -0.01 -0.04 3.93 4.02 2d3rD1 TRP 109 H 0.36 0.71 0.37 -0.55 7.97 8.86 2d3rD1 TRP 109 HA 0.31 0.23 0.94 -0.75 4.62 5.35 2d3rD1 TRP 109 HB2 0.51 0.01 -0.16 -0.04 3.23 3.55 2d3rD1 TRP 109 HB3 0.71 -0.07 0.02 -0.04 3.23 3.86 2d3rD1 TRP 109 HD1 0.28 0.18 0.17 -0.04 7.22 7.82 2d3rD1 TRP 109 HE1 0.33 -0.02 -0.08 -0.04 10.20 10.40 2d3rD1 TRP 109 HE3 0.42 -0.04 -0.15 -0.04 7.59 7.79 2d3rD1 TRP 109 HZ2 0.15 -0.02 -0.22 -0.04 7.44 7.30 2d3rD1 TRP 109 HZ3 0.09 -0.00 -0.25 -0.04 7.13 6.93 2d3rD1 TRP 109 HH2 0.04 0.05 -0.09 -0.04 7.19 7.15 2d3rD1 SER 110 H 0.36 0.80 0.50 -0.55 8.46 9.57 2d3rD1 SER 110 HA -0.40 0.26 0.93 -0.75 4.49 4.54 2d3rD1 SER 110 HB2 -0.16 0.04 0.22 -0.04 3.95 4.02 2d3rD1 SER 110 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.82 2d3rD1 PHE 111 H -0.70 0.60 0.44 -0.55 8.34 8.13 2d3rD1 PHE 111 HA -0.27 0.30 1.11 -0.75 4.62 5.00 2d3rD1 PHE 111 HB2 -0.68 0.05 -0.20 -0.04 3.15 2.28 2d3rD1 PHE 111 HB3 -2.18 -0.06 0.00 -0.04 3.06 0.78 2d3rD1 PHE 111 HD2 -0.17 -0.05 -0.16 -0.04 7.28 6.87 2d3rD1 PHE 111 HE2 0.11 -0.04 -0.16 -0.04 7.38 7.26 2d3rD1 PHE 111 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.12 2d3rD1 THR 112 H -0.85 0.63 0.47 -0.55 8.28 7.98 2d3rD1 THR 112 HA -0.29 0.29 1.13 -0.75 4.39 4.77 2d3rD1 THR 112 HB -0.20 -0.08 0.18 -0.04 4.32 4.17 2d3rD1 THR 112 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 2d3rD1 SER 113 H -0.14 0.83 0.45 -0.55 8.46 9.05 2d3rD1 SER 113 HA -0.06 0.25 0.97 -0.75 4.49 4.90 2d3rD1 SER 113 HB2 0.15 0.03 0.02 -0.04 3.95 4.11 2d3rD1 SER 113 HB3 0.18 -0.04 0.11 -0.04 3.93 4.13 2d3rD1 LYS 114 H 0.03 0.60 0.32 -0.55 8.42 8.81 2d3rD1 LYS 114 HA -0.01 0.17 1.08 -0.75 4.32 4.80 2d3rD1 LYS 114 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.92 2d3rD1 LYS 114 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.62 2d3rD1 LYS 114 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.34 2d3rD1 LYS 114 HG3 -0.05 -0.03 -0.29 -0.04 1.46 1.06 2d3rD1 LYS 114 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 2d3rD1 LYS 114 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 2d3rD1 LYS 114 HE2 -0.08 0.01 -0.09 -0.04 2.99 2.79 2d3rD1 LYS 114 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.84 2d3rD1 LEU 115 H -0.04 0.60 0.24 -0.55 8.37 8.63 2d3rD1 LEU 115 HA -0.08 0.21 1.01 -0.75 4.35 4.74 2d3rD1 LEU 115 HB2 -0.13 0.18 0.06 -0.04 1.64 1.71 2d3rD1 LEU 115 HB3 -0.17 -0.17 0.28 -0.04 1.64 1.54 2d3rD1 LEU 115 HG -0.25 0.17 -0.20 -0.04 1.64 1.33 2d3rD1 LEU 115 HD13 -0.71 0.02 -0.22 -0.04 0.93 -0.02 2d3rD1 LEU 115 HD23 -0.37 -0.05 -0.14 -0.04 0.89 0.28 2d3rD1 LYS 116 H -0.06 0.60 0.11 -0.55 8.42 8.51 2d3rD1 LYS 116 HA -0.07 -0.06 1.14 -0.75 4.32 4.57 2d3rD1 LYS 116 HB2 -0.05 0.00 0.09 -0.04 1.87 1.87 2d3rD1 LYS 116 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 2d3rD1 LYS 116 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 2d3rD1 LYS 116 HG3 -0.04 0.02 0.20 -0.04 1.46 1.59 2d3rD1 LYS 116 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.66 2d3rD1 LYS 116 HD3 -0.04 -0.07 -0.00 -0.04 1.68 1.53 2d3rD1 LYS 116 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 2d3rD1 LYS 116 HE3 -0.04 0.06 -0.04 -0.04 2.99 2.92 2d3rD1 THR 117 H -0.13 0.28 -0.05 -0.55 8.28 7.84 2d3rD1 THR 117 HA -0.12 -0.12 0.89 -0.75 4.39 4.29 2d3rD1 THR 117 HB -0.17 1.29 0.38 -0.04 4.32 5.78 2d3rD1 THR 117 HG23 -0.31 -0.10 -0.20 -0.04 1.22 0.56 2d3rD1 ASN 118 H -0.07 -0.23 -0.34 -0.55 8.53 7.35 2d3rD1 ASN 118 HA -0.05 0.37 0.95 -0.75 4.76 5.28 2d3rD1 ASN 118 HB2 -0.05 -0.17 0.04 -0.04 2.88 2.66 2d3rD1 ASN 118 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 2d3rD1 ASN 118 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 2d3rD1 ASN 118 HD22 -0.02 0.18 -0.16 -0.04 7.74 7.70 2d3rD1 SER 119 H -0.03 0.30 -0.11 -0.55 8.46 8.07 2d3rD1 SER 119 HA -0.03 0.11 0.55 -0.75 4.49 4.36 2d3rD1 SER 119 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 2d3rD1 SER 119 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 2d3rD1 THR 120 H -0.03 0.10 -0.14 -0.55 8.28 7.66 2d3rD1 THR 120 HA -0.03 -0.21 0.16 -0.75 4.39 3.56 2d3rD1 THR 120 HB -0.03 0.07 0.03 -0.04 4.32 4.35 2d3rD1 THR 120 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2d3rD1 ALA 121 H -0.03 0.04 -1.01 -0.55 8.40 6.86 2d3rD1 ALA 121 HA -0.02 0.05 0.34 -0.75 4.34 3.95 2d3rD1 ALA 121 HB3 -0.01 0.06 0.11 -0.04 1.41 1.52 2d3rD1 ASP 122 H -0.02 0.18 0.05 -0.55 8.40 8.06 2d3rD1 ASP 122 HA -0.04 -0.11 0.40 -0.75 4.63 4.13 2d3rD1 ASP 122 HB2 -0.02 0.04 0.01 -0.04 2.71 2.71 2d3rD1 ASP 122 HB3 -0.02 -0.00 -0.35 -0.04 2.70 2.29 2d3rD1 ALA 123 H -0.05 -0.02 0.33 -0.55 8.40 8.12 2d3rD1 ALA 123 HA -0.03 0.13 0.63 -0.75 4.34 4.32 2d3rD1 ALA 123 HB3 -0.08 0.04 0.15 -0.04 1.41 1.47 2d3rD1 GLN 124 H -0.04 0.24 -0.00 -0.55 8.47 8.12 2d3rD1 GLN 124 HA 0.03 0.17 0.82 -0.75 4.36 4.62 2d3rD1 GLN 124 HB2 -0.03 -0.07 -0.31 -0.04 2.15 1.70 2d3rD1 GLN 124 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 2d3rD1 GLN 124 HG2 0.09 -0.00 -0.08 -0.04 2.40 2.37 2d3rD1 GLN 124 HG3 0.09 0.08 0.07 -0.04 2.39 2.59 2d3rD1 GLN 124 HE21 0.21 -0.03 -0.05 -0.04 6.97 7.06 2d3rD1 GLN 124 HE22 0.09 0.13 -0.08 -0.04 7.69 7.79 2d3rD1 SER 125 H 0.04 0.27 0.19 -0.55 8.46 8.41 2d3rD1 SER 125 HA 0.02 0.35 1.17 -0.75 4.49 5.27 2d3rD1 SER 125 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 2d3rD1 SER 125 HB3 0.01 -0.04 0.03 -0.04 3.93 3.88 2d3rD1 LEU 126 H 0.05 0.68 0.42 -0.55 8.37 8.97 2d3rD1 LEU 126 HA 0.12 0.13 0.71 -0.75 4.35 4.56 2d3rD1 LEU 126 HB2 0.19 0.09 0.02 -0.04 1.64 1.89 2d3rD1 LEU 126 HB3 0.20 -0.05 0.08 -0.04 1.64 1.83 2d3rD1 LEU 126 HG 0.24 -0.03 -0.43 -0.04 1.64 1.38 2d3rD1 LEU 126 HD13 0.24 -0.01 0.01 -0.04 0.93 1.14 2d3rD1 LEU 126 HD23 0.41 0.01 -0.12 -0.04 0.89 1.15 2d3rD1 HIS 127 H 0.12 0.28 0.19 -0.55 8.41 8.45 2d3rD1 HIS 127 HA -0.18 0.34 1.05 -0.75 4.63 5.08 2d3rD1 HIS 127 HB2 -0.12 -0.03 0.04 -0.04 3.26 3.12 2d3rD1 HIS 127 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.13 2d3rD1 HIS 127 HD2 -0.07 -0.02 -0.14 -0.04 6.97 6.69 2d3rD1 HIS 127 HE1 -0.14 -0.03 -0.11 -0.04 7.75 7.42 2d3rD1 PHE 128 H -0.95 0.68 0.41 -0.55 8.34 7.92 2d3rD1 PHE 128 HA -0.65 0.12 0.68 -0.75 4.62 4.02 2d3rD1 PHE 128 HB2 -0.79 0.02 0.12 -0.04 3.15 2.46 2d3rD1 PHE 128 HB3 -0.57 0.05 -0.04 -0.04 3.06 2.46 2d3rD1 PHE 128 HD2 -0.85 0.01 -0.30 -0.04 7.28 6.10 2d3rD1 PHE 128 HE2 -1.23 0.02 -0.16 -0.04 7.38 5.97 2d3rD1 PHE 128 HZ -1.10 0.01 -0.11 -0.04 7.32 6.09 2d3rD1 THR 129 H -0.44 0.26 0.25 -0.55 8.28 7.80 2d3rD1 THR 129 HA -0.35 0.29 0.88 -0.75 4.39 4.47 2d3rD1 THR 129 HB -0.10 0.04 0.15 -0.04 4.32 4.37 2d3rD1 THR 129 HG23 -0.15 0.02 -0.21 -0.04 1.22 0.84 2d3rD1 PHE 130 H 0.03 0.89 0.41 -0.55 8.34 9.12 2d3rD1 PHE 130 HA -0.09 0.11 0.77 -0.75 4.62 4.65 2d3rD1 PHE 130 HB2 -0.35 -0.06 0.06 -0.04 3.15 2.76 2d3rD1 PHE 130 HB3 -0.53 0.10 -0.05 -0.04 3.06 2.54 2d3rD1 PHE 130 HD2 0.24 0.03 -0.00 -0.04 7.28 7.51 2d3rD1 PHE 130 HE2 -0.18 -0.01 -0.09 -0.04 7.38 7.06 2d3rD1 PHE 130 HZ -0.06 0.03 -0.07 -0.04 7.32 7.18 2d3rD1 ASN 131 H -0.01 0.09 0.17 -0.55 8.53 8.23 2d3rD1 ASN 131 HA -0.01 0.14 0.94 -0.75 4.76 5.07 2d3rD1 ASN 131 HB2 -0.00 -0.04 0.07 -0.04 2.88 2.87 2d3rD1 ASN 131 HB3 0.00 0.05 0.01 -0.04 2.79 2.81 2d3rD1 ASN 131 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.93 2d3rD1 ASN 131 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 2d3rD1 GLN 132 H -0.06 -0.01 0.22 -0.55 8.47 8.08 2d3rD1 GLN 132 HA -0.04 0.42 0.59 -0.75 4.36 4.57 2d3rD1 GLN 132 HB2 0.04 0.07 0.12 -0.04 2.15 2.35 2d3rD1 GLN 132 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2d3rD1 GLN 132 HG2 0.02 -0.05 0.01 -0.04 2.40 2.35 2d3rD1 GLN 132 HG3 0.03 -0.08 0.09 -0.04 2.39 2.39 2d3rD1 GLN 132 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 2d3rD1 GLN 132 HE22 0.06 -0.06 -0.08 -0.04 7.69 7.57 2d3rD1 PHE 133 H 0.15 0.76 0.08 -0.55 8.34 8.77 2d3rD1 PHE 133 HA 0.04 0.06 0.80 -0.75 4.62 4.77 2d3rD1 PHE 133 HB2 0.03 -0.04 -0.35 -0.04 3.15 2.74 2d3rD1 PHE 133 HB3 -0.03 0.06 -0.18 -0.04 3.06 2.87 2d3rD1 PHE 133 HD2 -0.13 0.00 -0.13 -0.04 7.28 6.98 2d3rD1 PHE 133 HE2 -0.00 -0.00 -0.36 -0.04 7.38 6.97 2d3rD1 PHE 133 HZ 0.41 -0.02 -0.30 -0.04 7.32 7.38 2d3rD1 SER 134 H 0.16 0.08 0.07 -0.55 8.46 8.23 2d3rD1 SER 134 HA 0.08 0.07 0.41 -0.75 4.49 4.30 2d3rD1 SER 134 HB2 0.08 0.05 0.07 -0.04 3.95 4.11 2d3rD1 SER 134 HB3 0.07 -0.05 -0.09 -0.04 3.93 3.82 2d3rD1 GLN 135 H 0.05 0.12 0.13 -0.55 8.47 8.22 2d3rD1 GLN 135 HA 0.04 0.19 0.45 -0.75 4.36 4.28 2d3rD1 GLN 135 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 2d3rD1 GLN 135 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2d3rD1 GLN 135 HG2 0.04 0.25 0.00 -0.04 2.40 2.65 2d3rD1 GLN 135 HG3 0.05 -0.03 0.07 -0.04 2.39 2.43 2d3rD1 GLN 135 HE21 0.03 -0.02 0.08 -0.04 6.97 7.02 2d3rD1 GLN 135 HE22 0.04 0.06 0.05 -0.04 7.69 7.79 2d3rD1 ASN 136 H 0.03 0.01 -0.32 -0.55 8.53 7.71 2d3rD1 ASN 136 HA 0.01 0.27 0.31 -0.75 4.76 4.60 2d3rD1 ASN 136 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 2d3rD1 ASN 136 HB3 0.01 -0.07 0.12 -0.04 2.79 2.80 2d3rD1 ASN 136 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 2d3rD1 ASN 136 HD22 0.00 -0.02 0.02 -0.04 7.74 7.69 2d3rD1 PRO 137 HA 0.03 0.03 0.61 -0.51 4.44 4.59 2d3rD1 PRO 137 HB2 -0.02 -0.05 0.14 -0.04 2.28 2.31 2d3rD1 PRO 137 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2d3rD1 PRO 137 HG2 -0.04 0.04 0.03 -0.04 2.03 2.01 2d3rD1 PRO 137 HG3 -0.01 0.16 -0.03 -0.04 2.03 2.11 2d3rD1 PRO 137 HD2 -0.01 0.14 0.04 -0.04 3.68 3.81 2d3rD1 PRO 137 HD3 0.00 0.25 -0.15 -0.04 3.65 3.72 2d3rD1 LYS 138 H 0.00 0.30 0.19 -0.55 8.42 8.35 2d3rD1 LYS 138 HA -0.03 0.13 0.45 -0.75 4.32 4.12 2d3rD1 LYS 138 HB2 -0.04 -0.04 0.15 -0.04 1.87 1.91 2d3rD1 LYS 138 HB3 -0.12 0.02 -0.01 -0.04 1.79 1.65 2d3rD1 LYS 138 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 2d3rD1 LYS 138 HG3 -0.05 0.04 0.07 -0.04 1.46 1.48 2d3rD1 LYS 138 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 2d3rD1 LYS 138 HD3 -0.01 0.01 0.09 -0.04 1.68 1.73 2d3rD1 LYS 138 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2d3rD1 LYS 138 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2d3rD1 ASP 139 H 0.01 -0.03 -0.39 -0.55 8.40 7.45 2d3rD1 ASP 139 HA -0.15 0.27 0.90 -0.75 4.63 4.90 2d3rD1 ASP 139 HB2 -0.09 -0.05 0.20 -0.04 2.71 2.73 2d3rD1 ASP 139 HB3 -0.04 0.01 0.01 -0.04 2.70 2.64 2d3rD1 LEU 140 H 0.03 0.53 -0.23 -0.55 8.37 8.16 2d3rD1 LEU 140 HA 0.05 0.25 0.88 -0.75 4.35 4.77 2d3rD1 LEU 140 HB2 -0.03 0.03 0.05 -0.04 1.64 1.64 2d3rD1 LEU 140 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.45 2d3rD1 LEU 140 HG -0.11 -0.14 -0.30 -0.04 1.64 1.05 2d3rD1 LEU 140 HD13 -0.19 -0.01 -0.14 -0.04 0.93 0.55 2d3rD1 LEU 140 HD23 0.17 0.06 -0.14 -0.04 0.89 0.93 2d3rD1 ILE 141 H -0.02 0.85 0.15 -0.55 8.25 8.69 2d3rD1 ILE 141 HA -0.04 0.14 0.78 -0.75 4.18 4.31 2d3rD1 ILE 141 HB -0.09 -0.06 0.15 -0.04 1.89 1.84 2d3rD1 ILE 141 HG12 -0.36 -0.01 -0.04 -0.04 1.49 1.04 2d3rD1 ILE 141 HG13 -0.35 -0.04 -0.18 -0.04 1.21 0.60 2d3rD1 ILE 141 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 2d3rD1 ILE 141 HD13 -0.36 0.02 -0.05 -0.04 0.88 0.45 2d3rD1 LEU 142 H -0.02 0.29 0.00 -0.55 8.37 8.09 2d3rD1 LEU 142 HA -0.06 0.07 0.76 -0.75 4.35 4.37 2d3rD1 LEU 142 HB2 -0.04 -0.00 0.13 -0.04 1.64 1.69 2d3rD1 LEU 142 HB3 -0.06 0.17 0.12 -0.04 1.64 1.84 2d3rD1 LEU 142 HG -0.04 0.07 -0.02 -0.04 1.64 1.61 2d3rD1 LEU 142 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 2d3rD1 LEU 142 HD23 -0.11 -0.04 -0.17 -0.04 0.89 0.54 2d3rD1 GLN 143 H -0.06 0.16 0.44 -0.55 8.47 8.47 2d3rD1 GLN 143 HA -0.05 0.23 0.96 -0.75 4.36 4.75 2d3rD1 GLN 143 HB2 -0.04 0.07 0.02 -0.04 2.15 2.16 2d3rD1 GLN 143 HB3 -0.06 -0.09 0.01 -0.04 2.02 1.84 2d3rD1 GLN 143 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.28 2d3rD1 GLN 143 HG3 -0.05 0.10 -0.39 -0.04 2.39 2.01 2d3rD1 GLN 143 HE21 -0.03 0.34 -0.03 -0.04 6.97 7.21 2d3rD1 GLN 143 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.55 2d3rD1 GLY 144 H -0.06 -0.02 0.32 -0.55 8.43 8.13 2d3rD1 GLY 144 HA2 -0.05 0.37 1.15 -0.51 4.01 4.97 2d3rD1 GLY 144 HA3 -0.06 -0.11 0.77 -0.51 4.01 4.11 2d3rD1 ASP 145 H -0.04 0.77 0.51 -0.55 8.40 9.09 2d3rD1 ASP 145 HA -0.03 0.14 0.64 -0.75 4.63 4.63 2d3rD1 ASP 145 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.65 2d3rD1 ASP 145 HB3 -0.02 -0.08 0.14 -0.04 2.70 2.69 2d3rD1 ALA 146 H -0.05 -0.24 -0.41 -0.55 8.40 7.15 2d3rD1 ALA 146 HA -0.07 0.37 0.44 -0.75 4.34 4.33 2d3rD1 ALA 146 HB3 -0.09 -0.09 0.10 -0.04 1.41 1.30 2d3rD1 SER 147 H -0.05 0.49 0.32 -0.55 8.46 8.67 2d3rD1 SER 147 HA -0.05 0.16 0.56 -0.75 4.49 4.40 2d3rD1 SER 147 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2d3rD1 SER 147 HB3 -0.03 0.05 -0.16 -0.04 3.93 3.74 2d3rD1 THR 148 H -0.03 0.27 0.15 -0.55 8.28 8.13 2d3rD1 THR 148 HA -0.03 0.04 1.19 -0.75 4.39 4.84 2d3rD1 THR 148 HB 0.06 0.04 -0.16 -0.04 4.32 4.22 2d3rD1 THR 148 HG23 -0.09 -0.02 -0.20 -0.04 1.22 0.86 2d3rD1 ASP 149 H 0.03 0.31 0.25 -0.55 8.40 8.44 2d3rD1 ASP 149 HA 0.02 0.15 0.46 -0.75 4.63 4.50 2d3rD1 ASP 149 HB2 0.03 -0.06 0.20 -0.04 2.71 2.84 2d3rD1 ASP 149 HB3 0.03 0.08 0.11 -0.04 2.70 2.87 2d3rD1 SER 150 H 0.03 0.15 0.18 -0.55 8.46 8.27 2d3rD1 SER 150 HA 0.04 0.21 0.66 -0.75 4.49 4.64 2d3rD1 SER 150 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 2d3rD1 SER 150 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 2d3rD1 ASP 151 H 0.05 -0.05 -0.29 -0.55 8.40 7.56 2d3rD1 ASP 151 HA 0.05 0.21 0.67 -0.75 4.63 4.81 2d3rD1 ASP 151 HB2 0.06 -0.10 0.01 -0.04 2.71 2.64 2d3rD1 ASP 151 HB3 0.06 0.08 -0.01 -0.04 2.70 2.80 2d3rD1 GLY 152 H 0.08 0.21 -0.33 -0.55 8.43 7.84 2d3rD1 GLY 152 HA2 0.12 0.39 0.30 -0.51 4.01 4.31 2d3rD1 GLY 152 HA3 0.09 0.10 0.71 -0.51 4.01 4.40 2d3rD1 ASN 153 H 0.12 -0.10 -0.02 -0.55 8.53 7.98 2d3rD1 ASN 153 HA 0.36 0.35 0.86 -0.75 4.76 5.57 2d3rD1 ASN 153 HB2 0.10 -0.16 -0.07 -0.04 2.88 2.71 2d3rD1 ASN 153 HB3 0.15 0.08 -0.06 -0.04 2.79 2.91 2d3rD1 ASN 153 HD21 0.08 0.07 -0.12 -0.04 7.03 7.02 2d3rD1 ASN 153 HD22 0.08 -0.09 -0.11 -0.04 7.74 7.58 2d3rD1 LEU 154 H 0.15 0.74 0.25 -0.55 8.37 8.97 2d3rD1 LEU 154 HA -0.13 0.15 0.81 -0.75 4.35 4.43 2d3rD1 LEU 154 HB2 -1.09 0.01 -0.11 -0.04 1.64 0.40 2d3rD1 LEU 154 HB3 -0.47 0.00 0.15 -0.04 1.64 1.28 2d3rD1 LEU 154 HG -0.29 -0.05 -0.36 -0.04 1.64 0.91 2d3rD1 LEU 154 HD13 -0.30 0.06 -0.30 -0.04 0.93 0.35 2d3rD1 LEU 154 HD23 -0.64 -0.01 -0.14 -0.04 0.89 0.06 2d3rD1 GLN 155 H -0.06 0.65 0.36 -0.55 8.47 8.88 2d3rD1 GLN 155 HA -0.01 0.00 0.72 -0.75 4.36 4.32 2d3rD1 GLN 155 HB2 -0.02 0.05 0.14 -0.04 2.15 2.28 2d3rD1 GLN 155 HB3 -0.00 0.17 -0.01 -0.04 2.02 2.14 2d3rD1 GLN 155 HG2 0.02 -0.09 -0.12 -0.04 2.40 2.16 2d3rD1 GLN 155 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2d3rD1 GLN 155 HE21 0.05 0.03 -0.09 -0.04 6.97 6.92 2d3rD1 GLN 155 HE22 0.04 -0.06 -0.09 -0.04 7.69 7.54 2d3rD1 LEU 156 H -0.04 0.43 0.15 -0.55 8.37 8.35 2d3rD1 LEU 156 HA -0.09 0.00 0.28 -0.75 4.35 3.79 2d3rD1 LEU 156 HB2 -0.06 0.07 0.07 -0.04 1.64 1.68 2d3rD1 LEU 156 HB3 -0.08 0.01 -0.12 -0.04 1.64 1.41 2d3rD1 LEU 156 HG -0.14 0.03 -0.11 -0.04 1.64 1.38 2d3rD1 LEU 156 HD13 -0.15 0.01 -0.20 -0.04 0.93 0.54 2d3rD1 LEU 156 HD23 -0.19 0.01 -0.27 -0.04 0.89 0.39 2d3rD1 THR 157 H -0.02 0.02 -0.10 -0.55 8.28 7.63 2d3rD1 THR 157 HA -0.03 0.13 0.56 -0.75 4.39 4.30 2d3rD1 THR 157 HB -0.01 0.05 -0.01 -0.04 4.32 4.32 2d3rD1 THR 157 HG23 -0.02 -0.01 -0.40 -0.04 1.22 0.75 2d3rD1 ARG 158 H -0.01 0.07 0.03 -0.55 8.46 8.00 2d3rD1 ARG 158 HA -0.01 0.12 0.21 -0.75 4.34 3.91 2d3rD1 ARG 158 HB2 -0.01 0.06 0.09 -0.04 1.90 1.99 2d3rD1 ARG 158 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2d3rD1 ARG 158 HG2 -0.00 -0.04 -0.36 -0.04 1.67 1.23 2d3rD1 ARG 158 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.62 2d3rD1 ARG 158 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2d3rD1 ARG 158 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2d3rD1 VAL 159 H 0.00 0.22 0.11 -0.55 8.24 8.02 2d3rD1 VAL 159 HA 0.01 0.22 0.68 -0.75 4.13 4.29 2d3rD1 VAL 159 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 2d3rD1 VAL 159 HG13 0.02 -0.04 -0.58 -0.04 0.97 0.33 2d3rD1 VAL 159 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 2d3rD1 SER 160 H 0.01 0.67 0.12 -0.55 8.46 8.71 2d3rD1 SER 160 HA 0.01 0.12 0.96 -0.75 4.49 4.82 2d3rD1 SER 160 HB2 0.00 0.08 0.07 -0.04 3.95 4.07 2d3rD1 SER 160 HB3 0.00 0.01 -0.07 -0.04 3.93 3.84 2d3rD1 ASN 161 H 0.01 0.18 0.11 -0.55 8.53 8.28 2d3rD1 ASN 161 HA 0.01 0.03 0.33 -0.75 4.76 4.38 2d3rD1 ASN 161 HB2 0.01 0.11 0.05 -0.04 2.88 3.00 2d3rD1 ASN 161 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2d3rD1 ASN 161 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 2d3rD1 ASN 161 HD22 0.01 0.07 -0.16 -0.04 7.74 7.62 2d3rD1 GLY 162 H 0.02 0.05 -0.31 -0.55 8.43 7.64 2d3rD1 GLY 162 HA2 0.02 -0.04 0.20 -0.51 4.01 3.68 2d3rD1 GLY 162 HA3 0.02 0.10 0.39 -0.51 4.01 4.01 2d3rD1 SER 163 H 0.01 0.70 -0.58 -0.55 8.46 8.05 2d3rD1 SER 163 HA 0.02 0.16 0.91 -0.75 4.49 4.83 2d3rD1 SER 163 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.85 2d3rD1 SER 163 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 2d3rD1 PRO 164 HA 0.02 0.17 0.56 -0.51 4.44 4.67 2d3rD1 PRO 164 HB2 0.03 0.01 -0.20 -0.04 2.28 2.07 2d3rD1 PRO 164 HB3 0.03 0.03 -0.37 -0.04 2.02 1.67 2d3rD1 PRO 164 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 2d3rD1 PRO 164 HG3 0.04 0.07 0.04 -0.04 2.03 2.13 2d3rD1 PRO 164 HD2 0.03 0.08 0.25 -0.04 3.68 3.99 2d3rD1 PRO 164 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2d3rD1 GLN 165 H 0.01 0.41 0.20 -0.55 8.47 8.54 2d3rD1 GLN 165 HA 0.00 0.17 0.86 -0.75 4.36 4.63 2d3rD1 GLN 165 HB2 -0.00 -0.04 -0.02 -0.04 2.15 2.04 2d3rD1 GLN 165 HB3 -0.01 0.04 0.04 -0.04 2.02 2.06 2d3rD1 GLN 165 HG2 0.00 -0.03 -0.22 -0.04 2.40 2.11 2d3rD1 GLN 165 HG3 -0.00 -0.02 -0.12 -0.04 2.39 2.21 2d3rD1 GLN 165 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2d3rD1 GLN 165 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 2d3rD1 SER 166 H -0.01 0.10 0.11 -0.55 8.46 8.11 2d3rD1 SER 166 HA -0.01 0.15 0.55 -0.75 4.49 4.42 2d3rD1 SER 166 HB2 -0.03 -0.09 -0.00 -0.04 3.95 3.79 2d3rD1 SER 166 HB3 -0.05 0.23 0.20 -0.04 3.93 4.27 2d3rD1 ASN 167 H -0.03 0.40 -0.10 -0.55 8.53 8.26 2d3rD1 ASN 167 HA -0.03 0.10 0.34 -0.75 4.76 4.41 2d3rD1 ASN 167 HB2 -0.03 0.01 -0.54 -0.04 2.88 2.29 2d3rD1 ASN 167 HB3 -0.02 0.01 0.21 -0.04 2.79 2.95 2d3rD1 ASN 167 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2d3rD1 ASN 167 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.67 2d3rD1 SER 168 H -0.02 0.10 0.04 -0.55 8.46 8.03 2d3rD1 SER 168 HA -0.02 0.19 0.81 -0.75 4.49 4.72 2d3rD1 SER 168 HB2 -0.01 0.13 -0.14 -0.04 3.95 3.88 2d3rD1 SER 168 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 2d3rD1 VAL 169 H -0.03 0.26 0.27 -0.55 8.24 8.19 2d3rD1 VAL 169 HA -0.04 0.29 0.93 -0.75 4.13 4.55 2d3rD1 VAL 169 HB -0.06 0.07 -0.03 -0.04 2.12 2.06 2d3rD1 VAL 169 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.74 2d3rD1 VAL 169 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2d3rD1 GLY 170 H -0.06 0.59 0.31 -0.55 8.43 8.72 2d3rD1 GLY 170 HA2 -0.06 -0.13 0.81 -0.51 4.01 4.12 2d3rD1 GLY 170 HA3 -0.06 0.43 0.52 -0.51 4.01 4.39 2d3rD1 ARG 171 H -0.07 0.07 0.30 -0.55 8.46 8.21 2d3rD1 ARG 171 HA -0.05 0.31 0.99 -0.75 4.34 4.83 2d3rD1 ARG 171 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 2d3rD1 ARG 171 HB3 0.13 0.11 0.00 -0.04 1.80 1.99 2d3rD1 ARG 171 HG2 -0.11 0.09 -0.21 -0.04 1.67 1.39 2d3rD1 ARG 171 HG3 -0.10 -0.15 -0.33 -0.04 1.67 1.05 2d3rD1 ARG 171 HD2 -0.41 0.05 -0.15 -0.04 3.22 2.66 2d3rD1 ARG 171 HD3 -0.23 0.11 -0.08 -0.04 3.22 2.98 2d3rD1 ALA 172 H -0.11 0.74 0.35 -0.55 8.40 8.83 2d3rD1 ALA 172 HA -0.06 0.26 0.81 -0.75 4.34 4.59 2d3rD1 ALA 172 HB3 -0.19 -0.02 -0.06 -0.04 1.41 1.10 2d3rD1 LEU 173 H -0.01 0.50 0.15 -0.55 8.37 8.47 2d3rD1 LEU 173 HA 0.03 0.21 1.11 -0.75 4.35 4.96 2d3rD1 LEU 173 HB2 -0.03 0.01 0.08 -0.04 1.64 1.65 2d3rD1 LEU 173 HB3 -0.03 0.15 -0.07 -0.04 1.64 1.65 2d3rD1 LEU 173 HG 0.05 -0.13 -0.39 -0.04 1.64 1.12 2d3rD1 LEU 173 HD13 0.04 0.03 -0.18 -0.04 0.93 0.77 2d3rD1 LEU 173 HD23 -0.03 0.02 -0.38 -0.04 0.89 0.46 2d3rD1 TYR 174 H 0.30 0.51 0.28 -0.55 8.29 8.83 2d3rD1 TYR 174 HA -0.04 0.10 0.66 -0.75 4.56 4.53 2d3rD1 TYR 174 HB2 -0.45 -0.05 0.08 -0.04 3.06 2.61 2d3rD1 TYR 174 HB3 -0.13 0.03 0.08 -0.04 2.98 2.92 2d3rD1 TYR 174 HD2 -0.20 0.12 0.01 -0.04 7.15 7.03 2d3rD1 TYR 174 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81 2d3rD1 TYR 175 H -0.81 0.32 0.22 -0.55 8.29 7.47 2d3rD1 TYR 175 HA -0.22 0.07 0.12 -0.75 4.56 3.78 2d3rD1 TYR 175 HB2 -0.39 0.03 0.03 -0.04 3.06 2.69 2d3rD1 TYR 175 HB3 -0.48 -0.08 0.10 -0.04 2.98 2.47 2d3rD1 TYR 175 HD2 -0.14 -0.02 -0.25 -0.04 7.15 6.70 2d3rD1 TYR 175 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.70 2d3rD1 ALA 176 H -0.69 -0.03 -0.03 -0.55 8.40 7.09 2d3rD1 ALA 176 HA 0.06 0.08 0.46 -0.75 4.34 4.18 2d3rD1 ALA 176 HB3 0.21 -0.01 0.07 -0.04 1.41 1.64 2d3rD1 PRO 177 HA 0.14 0.20 0.73 -0.51 4.44 5.00 2d3rD1 PRO 177 HB2 0.22 -0.08 -0.03 -0.04 2.28 2.35 2d3rD1 PRO 177 HB3 0.15 -0.00 0.08 -0.04 2.02 2.20 2d3rD1 PRO 177 HG2 -0.12 -0.03 0.07 -0.04 2.03 1.91 2d3rD1 PRO 177 HG3 -0.05 0.13 0.09 -0.04 2.03 2.16 2d3rD1 PRO 177 HD2 0.05 -0.00 0.23 -0.04 3.68 3.91 2d3rD1 PRO 177 HD3 0.00 0.25 0.29 -0.04 3.65 4.15 2d3rD1 VAL 178 H 0.26 0.86 0.38 -0.55 8.24 9.19 2d3rD1 VAL 178 HA 0.29 0.15 0.88 -0.75 4.13 4.70 2d3rD1 VAL 178 HB 0.15 -0.04 -0.04 -0.04 2.12 2.15 2d3rD1 VAL 178 HG13 0.33 -0.00 -0.19 -0.04 0.97 1.06 2d3rD1 VAL 178 HG23 0.14 0.03 -0.15 -0.04 0.95 0.93 2d3rD1 HIS 179 H 0.06 0.18 -0.00 -0.55 8.41 8.11 2d3rD1 HIS 179 HA -0.96 0.12 0.63 -0.75 4.63 3.67 2d3rD1 HIS 179 HB2 -1.13 0.02 0.01 -0.04 3.26 2.13 2d3rD1 HIS 179 HB3 -0.44 -0.02 0.10 -0.04 3.20 2.80 2d3rD1 HIS 179 HD2 -0.97 0.15 -0.20 -0.04 6.97 5.90 2d3rD1 HIS 179 HE1 -0.08 -0.03 -0.07 -0.04 7.75 7.53 2d3rD1 VAL 180 H -0.00 0.60 0.34 -0.55 8.24 8.63 2d3rD1 VAL 180 HA 0.09 0.00 0.30 -0.75 4.13 3.77 2d3rD1 VAL 180 HB 0.12 0.29 0.02 -0.04 2.12 2.50 2d3rD1 VAL 180 HG13 0.23 -0.04 -0.22 -0.04 0.97 0.90 2d3rD1 VAL 180 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 2d3rD1 TRP 181 H 0.04 0.38 0.05 -0.55 7.97 7.89 2d3rD1 TRP 181 HA -0.14 0.03 0.57 -0.75 4.62 4.33 2d3rD1 TRP 181 HB2 0.01 0.03 -0.44 -0.04 3.23 2.79 2d3rD1 TRP 181 HB3 -0.01 0.02 -0.08 -0.04 3.23 3.12 2d3rD1 TRP 181 HD1 0.04 -0.02 0.02 -0.04 7.22 7.22 2d3rD1 TRP 181 HE1 0.01 0.00 -0.09 -0.04 10.20 10.08 2d3rD1 TRP 181 HE3 0.01 -0.07 -0.42 -0.04 7.59 7.07 2d3rD1 TRP 181 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.43 2d3rD1 TRP 181 HZ3 0.02 -0.09 -0.21 -0.04 7.13 6.80 2d3rD1 TRP 181 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 2d3rD1 ASP 182 H -1.31 0.23 0.12 -0.55 8.40 6.89 2d3rD1 ASP 182 HA -0.19 0.19 0.82 -0.75 4.63 4.70 2d3rD1 ASP 182 HB2 -0.62 0.08 -0.16 -0.04 2.71 1.96 2d3rD1 ASP 182 HB3 -0.53 -0.04 -0.07 -0.04 2.70 2.01 2d3rD1 LYS 183 H -0.12 0.18 0.14 -0.55 8.42 8.06 2d3rD1 LYS 183 HA -0.14 0.14 0.47 -0.75 4.32 4.03 2d3rD1 LYS 183 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 2d3rD1 LYS 183 HB3 0.14 0.03 0.13 -0.04 1.79 2.05 2d3rD1 LYS 183 HG2 0.05 0.04 0.05 -0.04 1.46 1.55 2d3rD1 LYS 183 HG3 -0.02 -0.12 0.12 -0.04 1.46 1.39 2d3rD1 LYS 183 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2d3rD1 LYS 183 HD3 -0.06 -0.01 -0.16 -0.04 1.68 1.40 2d3rD1 LYS 183 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 2d3rD1 LYS 183 HE3 0.01 0.03 -0.20 -0.04 2.99 2.80 2d3rD1 SER 184 H -0.26 0.00 -0.27 -0.55 8.46 7.39 2d3rD1 SER 184 HA -0.12 0.21 0.57 -0.75 4.49 4.39 2d3rD1 SER 184 HB2 -0.09 0.07 0.16 -0.04 3.95 4.05 2d3rD1 SER 184 HB3 -0.08 -0.03 0.05 -0.04 3.93 3.83 2d3rD1 ALA 185 H -0.67 0.41 -0.68 -0.55 8.40 6.92 2d3rD1 ALA 185 HA -0.31 -0.08 0.47 -0.75 4.34 3.66 2d3rD1 ALA 185 HB3 -0.93 -0.02 -0.03 -0.04 1.41 0.38 2d3rD1 VAL 186 H -0.13 0.12 0.42 -0.55 8.24 8.10 2d3rD1 VAL 186 HA -0.01 0.20 0.88 -0.75 4.13 4.45 2d3rD1 VAL 186 HB -0.05 0.07 0.26 -0.04 2.12 2.36 2d3rD1 VAL 186 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2d3rD1 VAL 186 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.86 2d3rD1 VAL 187 H -0.05 0.61 0.36 -0.55 8.24 8.61 2d3rD1 VAL 187 HA 0.04 0.17 0.86 -0.75 4.13 4.44 2d3rD1 VAL 187 HB -0.03 -0.09 0.08 -0.04 2.12 2.04 2d3rD1 VAL 187 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 2d3rD1 VAL 187 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2d3rD1 ALA 188 H 0.12 0.15 0.24 -0.55 8.40 8.37 2d3rD1 ALA 188 HA 0.03 0.31 0.84 -0.75 4.34 4.77 2d3rD1 ALA 188 HB3 0.21 -0.01 0.19 -0.04 1.41 1.76 2d3rD1 SER 189 H 0.12 0.58 0.42 -0.55 8.46 9.03 2d3rD1 SER 189 HA 0.01 0.05 0.64 -0.75 4.49 4.44 2d3rD1 SER 189 HB2 -0.10 0.20 0.30 -0.04 3.95 4.31 2d3rD1 SER 189 HB3 -0.07 -0.07 -0.07 -0.04 3.93 3.68 2d3rD1 PHE 190 H -0.27 0.42 0.38 -0.55 8.34 8.31 2d3rD1 PHE 190 HA -0.15 0.17 0.53 -0.75 4.62 4.42 2d3rD1 PHE 190 HB2 -0.15 0.09 0.19 -0.04 3.15 3.24 2d3rD1 PHE 190 HB3 0.05 0.05 0.19 -0.04 3.06 3.31 2d3rD1 PHE 190 HD2 0.26 0.01 -0.30 -0.04 7.28 7.21 2d3rD1 PHE 190 HE2 0.19 0.00 -0.17 -0.04 7.38 7.36 2d3rD1 PHE 190 HZ 0.01 0.02 -0.13 -0.04 7.32 7.18 2d3rD1 ASP 191 H -0.19 0.49 0.40 -0.55 8.40 8.55 2d3rD1 ASP 191 HA 0.01 0.28 0.96 -0.75 4.63 5.13 2d3rD1 ASP 191 HB2 -0.08 -0.07 0.08 -0.04 2.71 2.59 2d3rD1 ASP 191 HB3 -0.04 0.11 0.16 -0.04 2.70 2.89 2d3rD1 ALA 192 H 0.03 0.48 0.33 -0.55 8.40 8.69 2d3rD1 ALA 192 HA 0.07 0.27 1.05 -0.75 4.34 4.98 2d3rD1 ALA 192 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2d3rD1 THR 193 H 0.16 0.51 0.35 -0.55 8.28 8.75 2d3rD1 THR 193 HA 0.01 0.40 1.10 -0.75 4.39 5.14 2d3rD1 THR 193 HB 0.10 -0.08 0.09 -0.04 4.32 4.39 2d3rD1 THR 193 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.98 2d3rD1 PHE 194 H -0.20 0.59 0.40 -0.55 8.34 8.57 2d3rD1 PHE 194 HA 0.22 0.15 0.44 -0.75 4.62 4.67 2d3rD1 PHE 194 HB2 0.16 0.13 0.27 -0.04 3.15 3.67 2d3rD1 PHE 194 HB3 0.25 -0.00 0.17 -0.04 3.06 3.43 2d3rD1 PHE 194 HD2 0.11 0.00 -0.23 -0.04 7.28 7.12 2d3rD1 PHE 194 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 2d3rD1 PHE 194 HZ -0.12 0.01 -0.16 -0.04 7.32 7.00 2d3rD1 THR 195 H 0.27 0.40 0.36 -0.55 8.28 8.76 2d3rD1 THR 195 HA -0.18 0.34 1.22 -0.75 4.39 5.01 2d3rD1 THR 195 HB -0.12 0.16 0.11 -0.04 4.32 4.43 2d3rD1 THR 195 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.01 2d3rD1 PHE 196 H -0.60 0.68 0.38 -0.55 8.34 8.25 2d3rD1 PHE 196 HA 0.15 0.28 1.10 -0.75 4.62 5.38 2d3rD1 PHE 196 HB2 0.17 -0.00 -0.05 -0.04 3.15 3.22 2d3rD1 PHE 196 HB3 0.30 -0.01 -0.23 -0.04 3.06 3.08 2d3rD1 PHE 196 HD2 -0.03 -0.03 -0.27 -0.04 7.28 6.91 2d3rD1 PHE 196 HE2 0.00 0.02 -0.17 -0.04 7.38 7.19 2d3rD1 PHE 196 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 2d3rD1 LEU 197 H 0.28 0.53 0.17 -0.55 8.37 8.80 2d3rD1 LEU 197 HA 0.19 0.28 0.75 -0.75 4.35 4.82 2d3rD1 LEU 197 HB2 0.09 0.04 -0.17 -0.04 1.64 1.57 2d3rD1 LEU 197 HB3 0.13 -0.05 0.04 -0.04 1.64 1.72 2d3rD1 LEU 197 HG 0.11 -0.09 -0.22 -0.04 1.64 1.39 2d3rD1 LEU 197 HD13 0.10 0.02 -0.42 -0.04 0.93 0.59 2d3rD1 LEU 197 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 2d3rD1 ILE 198 H 0.38 0.31 0.04 -0.55 8.25 8.43 2d3rD1 ILE 198 HA 0.18 0.37 0.84 -0.75 4.18 4.81 2d3rD1 ILE 198 HB 0.31 -0.00 0.13 -0.04 1.89 2.29 2d3rD1 ILE 198 HG12 0.18 0.08 -0.03 -0.04 1.49 1.68 2d3rD1 ILE 198 HG13 0.39 -0.11 -0.14 -0.04 1.21 1.31 2d3rD1 ILE 198 HG23 0.13 0.01 -0.17 -0.04 0.93 0.87 2d3rD1 ILE 198 HD13 0.32 0.00 -0.06 -0.04 0.88 1.10 2d3rD1 LYS 199 H 0.10 0.25 0.31 -0.55 8.42 8.52 2d3rD1 LYS 199 HA 0.06 0.05 0.91 -0.75 4.32 4.60 2d3rD1 LYS 199 HB2 0.08 -0.00 -0.23 -0.04 1.87 1.68 2d3rD1 LYS 199 HB3 0.06 -0.02 0.05 -0.04 1.79 1.84 2d3rD1 LYS 199 HG2 0.04 0.02 -0.09 -0.04 1.46 1.39 2d3rD1 LYS 199 HG3 0.04 0.01 0.04 -0.04 1.46 1.52 2d3rD1 LYS 199 HD2 0.04 0.05 -0.02 -0.04 1.69 1.71 2d3rD1 LYS 199 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2d3rD1 LYS 199 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 2d3rD1 LYS 199 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 2d3rD1 SER 200 H 0.03 0.32 0.20 -0.55 8.46 8.46 2d3rD1 SER 200 HA 0.04 0.05 0.28 -0.75 4.49 4.10 2d3rD1 SER 200 HB2 0.05 0.08 0.19 -0.04 3.95 4.23 2d3rD1 SER 200 HB3 0.03 0.11 -0.01 -0.04 3.93 4.02 2d3rD1 THR 201 H 0.03 0.13 0.15 -0.55 8.28 8.05 2d3rD1 THR 201 HA 0.02 0.22 0.84 -0.75 4.39 4.72 2d3rD1 THR 201 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 2d3rD1 THR 201 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 2d3rD1 ASP 202 H 0.04 0.01 0.00 -0.55 8.40 7.91 2d3rD1 ASP 202 HA 0.04 0.08 0.72 -0.75 4.63 4.71 2d3rD1 ASP 202 HB2 0.07 0.26 0.12 -0.04 2.71 3.12 2d3rD1 ASP 202 HB3 0.10 -0.07 0.13 -0.04 2.70 2.83 2d3rD1 SER 203 H 0.02 0.10 0.16 -0.55 8.46 8.19 2d3rD1 SER 203 HA -0.01 0.13 0.38 -0.75 4.49 4.23 2d3rD1 SER 203 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 2d3rD1 SER 203 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2d3rD1 ASP 204 H -0.03 -0.01 -0.15 -0.55 8.40 7.67 2d3rD1 ASP 204 HA -0.13 0.25 0.96 -0.75 4.63 4.96 2d3rD1 ASP 204 HB2 -0.43 -0.08 0.06 -0.04 2.71 2.22 2d3rD1 ASP 204 HB3 -0.98 0.02 -0.03 -0.04 2.70 1.68 2d3rD1 ILE 205 H -0.07 0.25 0.15 -0.55 8.25 8.03 2d3rD1 ILE 205 HA 0.05 0.14 0.73 -0.75 4.18 4.35 2d3rD1 ILE 205 HB 0.05 -0.06 -0.04 -0.04 1.89 1.80 2d3rD1 ILE 205 HG12 0.04 0.08 -0.25 -0.04 1.49 1.32 2d3rD1 ILE 205 HG13 0.04 -0.06 -0.18 -0.04 1.21 0.97 2d3rD1 ILE 205 HG23 0.02 0.03 -0.29 -0.04 0.93 0.65 2d3rD1 ILE 205 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2d3rD1 ALA 206 H 0.06 0.34 -0.17 -0.55 8.40 8.10 2d3rD1 ALA 206 HA 0.10 0.07 0.23 -0.75 4.34 3.99 2d3rD1 ALA 206 HB3 -0.03 0.07 -0.14 -0.04 1.41 1.26 2d3rD1 ASP 207 H 0.03 0.86 0.47 -0.55 8.40 9.21 2d3rD1 ASP 207 HA 0.09 -0.01 0.32 -0.75 4.63 4.27 2d3rD1 ASP 207 HB2 0.02 0.11 -0.17 -0.04 2.71 2.62 2d3rD1 ASP 207 HB3 0.04 0.10 -0.17 -0.04 2.70 2.64 2d3rD1 GLY 208 H 0.04 0.21 0.23 -0.55 8.43 8.36 2d3rD1 GLY 208 HA2 0.07 0.07 0.37 -0.51 4.01 4.01 2d3rD1 GLY 208 HA3 0.04 0.20 0.83 -0.51 4.01 4.56 2d3rD1 ILE 209 H -0.04 0.33 0.30 -0.55 8.25 8.29 2d3rD1 ILE 209 HA -0.06 0.27 1.08 -0.75 4.18 4.72 2d3rD1 ILE 209 HB -0.12 -0.05 0.07 -0.04 1.89 1.75 2d3rD1 ILE 209 HG12 -0.02 0.02 -0.11 -0.04 1.49 1.35 2d3rD1 ILE 209 HG13 -0.02 0.02 -0.19 -0.04 1.21 0.98 2d3rD1 ILE 209 HG23 -0.15 0.02 -0.08 -0.04 0.93 0.67 2d3rD1 ILE 209 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2d3rD1 ALA 210 H -0.09 0.65 0.41 -0.55 8.40 8.81 2d3rD1 ALA 210 HA 0.02 0.22 1.04 -0.75 4.34 4.87 2d3rD1 ALA 210 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 2d3rD1 PHE 211 H 0.19 0.43 0.36 -0.55 8.34 8.77 2d3rD1 PHE 211 HA -0.21 0.29 1.05 -0.75 4.62 5.00 2d3rD1 PHE 211 HB2 -0.08 -0.02 0.10 -0.04 3.15 3.11 2d3rD1 PHE 211 HB3 0.13 -0.07 0.18 -0.04 3.06 3.26 2d3rD1 PHE 211 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.20 2d3rD1 PHE 211 HE2 0.37 -0.03 -0.11 -0.04 7.38 7.57 2d3rD1 PHE 211 HZ 0.26 -0.03 -0.10 -0.04 7.32 7.42 2d3rD1 PHE 212 H -1.14 0.64 0.38 -0.55 8.34 7.67 2d3rD1 PHE 212 HA -0.31 0.24 0.92 -0.75 4.62 4.71 2d3rD1 PHE 212 HB2 -0.22 0.04 -0.09 -0.04 3.15 2.85 2d3rD1 PHE 212 HB3 -0.22 0.00 -0.45 -0.04 3.06 2.35 2d3rD1 PHE 212 HD2 -0.23 -0.00 -0.49 -0.04 7.28 6.52 2d3rD1 PHE 212 HE2 -0.18 0.03 -0.50 -0.04 7.38 6.69 2d3rD1 PHE 212 HZ -0.15 0.01 -0.31 -0.04 7.32 6.82 2d3rD1 ILE 213 H -0.06 0.70 0.38 -0.55 8.25 8.72 2d3rD1 ILE 213 HA -0.27 0.30 1.01 -0.75 4.18 4.46 2d3rD1 ILE 213 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 2d3rD1 ILE 213 HG12 -0.29 -0.00 -0.12 -0.04 1.49 1.04 2d3rD1 ILE 213 HG13 -0.33 -0.11 -0.32 -0.04 1.21 0.41 2d3rD1 ILE 213 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.64 2d3rD1 ILE 213 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.53 2d3rD1 ALA 214 H 0.01 0.62 0.32 -0.55 8.40 8.80 2d3rD1 ALA 214 HA 0.04 0.36 0.93 -0.75 4.34 4.91 2d3rD1 ALA 214 HB3 0.07 -0.04 -0.01 -0.04 1.41 1.39 2d3rD1 ASN 215 H 0.03 0.19 0.28 -0.55 8.53 8.49 2d3rD1 ASN 215 HA 0.06 0.17 0.62 -0.75 4.76 4.85 2d3rD1 ASN 215 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 2d3rD1 ASN 215 HB3 0.04 0.09 0.23 -0.04 2.79 3.11 2d3rD1 ASN 215 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 2d3rD1 ASN 215 HD22 -0.01 -0.18 -0.26 -0.04 7.74 7.26 2d3rD1 THR 216 H 0.05 0.17 0.13 -0.55 8.28 8.09 2d3rD1 THR 216 HA 0.02 0.10 0.00 -0.75 4.39 3.75 2d3rD1 THR 216 HB -0.02 0.08 0.01 -0.04 4.32 4.34 2d3rD1 THR 216 HG23 0.11 0.03 -0.18 -0.04 1.22 1.13 2d3rD1 ASP 217 H -0.01 -0.05 -0.43 -0.55 8.40 7.37 2d3rD1 ASP 217 HA -0.05 0.26 0.73 -0.75 4.63 4.81 2d3rD1 ASP 217 HB2 -0.04 0.03 0.08 -0.04 2.71 2.73 2d3rD1 ASP 217 HB3 -0.04 -0.01 -0.03 -0.04 2.70 2.57 2d3rD1 SER 218 H -0.01 0.47 -0.29 -0.55 8.46 8.08 2d3rD1 SER 218 HA -0.04 -0.07 0.26 -0.75 4.49 3.89 2d3rD1 SER 218 HB2 -0.01 -0.11 0.05 -0.04 3.95 3.84 2d3rD1 SER 218 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 2d3rD1 SER 219 H -0.08 0.20 0.15 -0.55 8.46 8.17 2d3rD1 SER 219 HA -0.08 0.13 0.51 -0.75 4.49 4.30 2d3rD1 SER 219 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.85 2d3rD1 SER 219 HB3 -0.07 0.13 -0.10 -0.04 3.93 3.85 2d3rD1 ILE 220 H -0.11 0.13 0.06 -0.55 8.25 7.78 2d3rD1 ILE 220 HA -0.16 0.15 0.30 -0.75 4.18 3.71 2d3rD1 ILE 220 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 2d3rD1 ILE 220 HG12 -0.12 0.03 -0.08 -0.04 1.49 1.28 2d3rD1 ILE 220 HG13 -0.09 -0.00 0.06 -0.04 1.21 1.13 2d3rD1 ILE 220 HG23 -0.10 0.06 -0.16 -0.04 0.93 0.69 2d3rD1 ILE 220 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.58 2d3rD1 PRO 221 HA -0.10 0.08 0.38 -0.51 4.44 4.29 2d3rD1 PRO 221 HB2 -0.05 -0.06 -0.46 -0.04 2.28 1.67 2d3rD1 PRO 221 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.85 2d3rD1 PRO 221 HG2 -0.18 0.27 -0.50 -0.04 2.03 1.58 2d3rD1 PRO 221 HG3 -0.13 0.03 -0.01 -0.04 2.03 1.88 2d3rD1 PRO 221 HD2 -0.18 0.05 -0.26 -0.04 3.68 3.25 2d3rD1 PRO 221 HD3 -0.20 0.34 0.14 -0.04 3.65 3.90 2d3rD1 HIS 222 H 0.06 0.03 0.10 -0.55 8.41 8.06 2d3rD1 HIS 222 HA -0.03 0.37 0.72 -0.75 4.63 4.93 2d3rD1 HIS 222 HB2 -0.02 -0.03 0.07 -0.04 3.26 3.24 2d3rD1 HIS 222 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 2d3rD1 HIS 222 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2d3rD1 HIS 222 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 2d3rD1 GLY 223 H 0.07 0.08 0.16 -0.55 8.43 8.19 2d3rD1 GLY 223 HA2 0.03 0.16 0.81 -0.51 4.01 4.50 2d3rD1 GLY 223 HA3 0.03 0.14 0.41 -0.51 4.01 4.08 2d3rD1 SER 224 H 0.02 0.18 -0.73 -0.55 8.46 7.39 2d3rD1 SER 224 HA 0.01 0.25 -0.11 -0.75 4.49 3.89 2d3rD1 SER 224 HB2 -0.09 -0.25 -0.27 -0.04 3.95 3.31 2d3rD1 SER 224 HB3 -0.05 0.03 -0.48 -0.04 3.93 3.39 2d3rD1 GLY 225 H 0.00 0.12 -0.76 -0.55 8.43 7.24 2d3rD1 GLY 225 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 2d3rD1 GLY 225 HA3 -0.01 0.07 0.15 -0.51 4.01 3.70 2d3rD1 GLY 226 H -0.02 0.22 0.03 -0.55 8.43 8.11 2d3rD1 GLY 226 HA2 -0.02 0.04 -0.02 -0.51 4.01 3.51 2d3rD1 GLY 226 HA3 -0.02 -0.01 0.16 -0.51 4.01 3.64 2d3rD1 ARG 227 H 0.01 0.16 0.14 -0.55 8.46 8.21 2d3rD1 ARG 227 HA 0.06 0.05 0.19 -0.75 4.34 3.89 2d3rD1 ARG 227 HB2 0.09 0.03 0.10 -0.04 1.90 2.08 2d3rD1 ARG 227 HB3 0.06 -0.07 0.08 -0.04 1.80 1.84 2d3rD1 ARG 227 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 2d3rD1 ARG 227 HG3 0.05 0.08 -0.35 -0.04 1.67 1.40 2d3rD1 ARG 227 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 2d3rD1 ARG 227 HD3 0.06 -0.05 -0.03 -0.04 3.22 3.15 2d3rD1 LEU 228 H 0.02 0.43 -0.67 -0.55 8.37 7.61 2d3rD1 LEU 228 HA 0.09 0.20 0.72 -0.75 4.35 4.61 2d3rD1 LEU 228 HB2 0.03 0.08 -0.18 -0.04 1.64 1.53 2d3rD1 LEU 228 HB3 0.10 -0.13 0.04 -0.04 1.64 1.62 2d3rD1 LEU 228 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 2d3rD1 LEU 228 HD13 0.06 0.02 -0.48 -0.04 0.93 0.49 2d3rD1 LEU 228 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.65 2d3rD1 LEU 229 H 0.01 0.39 -0.40 -0.55 8.37 7.83 2d3rD1 LEU 229 HA -0.03 0.01 0.04 -0.75 4.35 3.61 2d3rD1 LEU 229 HB2 -0.02 0.07 -0.43 -0.04 1.64 1.22 2d3rD1 LEU 229 HB3 -0.04 -0.00 -0.17 -0.04 1.64 1.38 2d3rD1 LEU 229 HG 0.04 0.09 -0.42 -0.04 1.64 1.30 2d3rD1 LEU 229 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.64 2d3rD1 LEU 229 HD23 0.01 0.05 -0.32 -0.04 0.89 0.60 2d3rD1 GLY 230 H -0.06 0.62 -0.35 -0.55 8.43 8.09 2d3rD1 GLY 230 HA2 -0.11 -0.04 0.05 -0.51 4.01 3.40 2d3rD1 GLY 230 HA3 -0.14 -0.00 0.29 -0.51 4.01 3.65 2d3rD1 LEU 231 H -0.17 0.45 -0.30 -0.55 8.37 7.81 2d3rD1 LEU 231 HA -0.56 0.20 0.72 -0.75 4.35 3.95 2d3rD1 LEU 231 HB2 -0.44 0.11 -0.11 -0.04 1.64 1.16 2d3rD1 LEU 231 HB3 -1.13 -0.09 -0.23 -0.04 1.64 0.14 2d3rD1 LEU 231 HG -0.30 0.24 -0.41 -0.04 1.64 1.14 2d3rD1 LEU 231 HD13 -0.14 -0.03 -0.27 -0.04 0.93 0.45 2d3rD1 LEU 231 HD23 -0.72 -0.00 -0.30 -0.04 0.89 -0.18 2d3rD1 PHE 232 H -0.04 0.23 0.04 -0.55 8.34 8.01 2d3rD1 PHE 232 HA -0.06 0.25 0.79 -0.75 4.62 4.84 2d3rD1 PHE 232 HB2 -0.04 0.04 0.01 -0.04 3.15 3.12 2d3rD1 PHE 232 HB3 -0.03 -0.01 -0.00 -0.04 3.06 2.97 2d3rD1 PHE 232 HD2 -0.04 0.07 -0.16 -0.04 7.28 7.11 2d3rD1 PHE 232 HE2 -0.03 0.04 -0.35 -0.04 7.38 7.00 2d3rD1 PHE 232 HZ -0.03 -0.02 -0.35 -0.04 7.32 6.88 2d3rD1 PRO 233 HA 0.05 -0.18 0.58 -0.51 4.44 4.38 2d3rD1 PRO 233 HB2 0.05 0.07 0.03 -0.04 2.28 2.38 2d3rD1 PRO 233 HB3 0.04 -0.07 0.15 -0.04 2.02 2.11 2d3rD1 PRO 233 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2d3rD1 PRO 233 HG3 0.05 0.09 0.11 -0.04 2.03 2.23 2d3rD1 PRO 233 HD2 0.21 0.12 0.21 -0.04 3.68 4.19 2d3rD1 PRO 233 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 2d3rD1 ASP 234 H 0.07 0.12 -0.03 -0.55 8.40 8.02 2d3rD1 ASP 234 HA 0.02 0.27 0.72 -0.75 4.63 4.89 2d3rD1 ASP 234 HB2 -0.00 -0.09 0.14 -0.04 2.71 2.71 2d3rD1 ASP 234 HB3 0.01 0.09 -0.07 -0.04 2.70 2.68 2d3rD1 ALA 235 H -0.02 0.19 0.01 -0.55 8.40 8.04 2d3rD1 ALA 235 HA -0.07 0.17 0.83 -0.75 4.34 4.51 2d3rD1 ALA 235 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 2d3rD1 ASN 236 H -0.08 0.09 -0.24 -0.55 8.53 7.76 2d3rD1 ASN 236 HA -0.06 0.23 0.52 -0.75 4.76 4.69 2d3rD1 ASN 236 HB2 -0.06 0.04 0.06 -0.04 2.88 2.88 2d3rD1 ASN 236 HB3 -0.05 0.07 0.06 -0.04 2.79 2.83 2d3rD1 ASN 236 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2d3rD1 ASN 236 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73