============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 5 0.900 43.082 26.918 5.124 -99.200 -91.000 HIS 10 0.900 35.955 36.622 13.777 -99.200 -91.000 PHE 11 1.000 40.560 31.004 19.816 -99.200 -91.000 TYR 19 0.840 28.860 38.664 16.749 -99.200 -91.000 PHE 21 1.000 23.980 35.293 19.768 -99.200 -91.000 TYR 60 0.840 45.948 38.646 19.267 -99.200 -91.000 TYR 72 0.840 47.725 17.807 14.557 -99.200 -91.000 TYR 75 0.840 53.547 26.090 8.707 -99.200 -91.000 HIS 81 0.900 36.892 41.066 12.900 -99.200 -91.000 PHE 87 1.000 48.815 36.663 13.955 -99.200 -91.000 TYR 90 0.840 49.546 38.212 24.147 -99.200 -91.000 PHE 112 1.000 54.549 19.710 4.021 -99.200 -91.000 PHE 118 1.000 51.438 29.073 5.471 -99.200 -91.000 TRP 130 1.040 47.973 47.964 0.535 -99.200 -91.000 TRP6 130 1.020 47.017 49.045 -1.340 -99.200 -91.000 TRP 138 1.040 58.956 36.854 0.921 -99.200 -91.000 TRP6 138 1.020 57.202 35.288 1.098 -99.200 -91.000 PHE 144 1.000 62.738 35.844 -11.980 -99.200 -91.000 PHE 154 1.000 47.672 27.775 2.760 -99.200 -91.000 HIS 156 0.900 40.968 37.310 7.210 -99.200 -91.000 HIS 157 0.900 41.582 41.163 4.215 -99.200 -91.000 HIS 176 0.900 44.456 45.946 -8.984 -99.200 -91.000 PHE 185 1.000 56.121 34.889 -11.578 -99.200 -91.000 PHE 192 1.000 43.362 26.295 -0.945 -99.200 -91.000 HIS 195 0.900 37.472 39.829 5.063 -99.200 -91.000 HIS 197 0.900 33.674 34.383 9.331 -99.200 -91.000 TYR 204 0.840 42.524 35.918 -13.312 -99.200 -91.000 HIS 217 0.900 31.319 34.208 13.484 -99.200 -91.000 TYR 221 0.840 27.704 34.812 -3.310 -99.200 -91.000 HIS 223 0.900 24.984 39.329 -7.607 -99.200 -91.000 TYR 229 0.840 20.881 39.036 6.396 -99.200 -91.000 TYR 230 0.840 25.956 37.154 13.680 -99.200 -91.000 HIS 240 0.900 43.909 22.955 1.718 -99.200 -91.000 TRP 247 1.040 46.218 21.771 -2.484 -99.200 -91.000 TRP6 247 1.020 48.044 22.414 -1.135 -99.200 -91.000 TYR 250 0.840 40.072 15.411 2.688 -99.200 -91.000 HIS 252 0.900 37.165 16.433 9.437 -99.200 -91.000 HIS 256 0.900 30.557 17.493 17.935 -99.200 -91.000 TYR 257 0.840 29.113 13.879 11.310 -99.200 -91.000 TRP 261 1.040 24.462 4.302 10.899 -99.200 -91.000 TRP6 261 1.020 24.201 6.587 10.303 -99.200 -91.000 TYR 263 0.840 26.375 0.374 -0.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxnA1 MET 1 HA -0.35 -0.06 0.24 -0.75 4.52 3.60 2dxnA1 MET 1 HB2 -0.26 -0.05 0.07 -0.04 2.15 1.86 2dxnA1 MET 1 HB3 -0.29 -0.10 0.10 -0.04 2.03 1.70 2dxnA1 MET 1 HG2 -0.68 0.05 -0.33 -0.04 2.63 1.63 2dxnA1 MET 1 HG3 -2.07 -0.00 -0.09 -0.04 2.56 0.35 2dxnA1 MET 1 HE3 -1.00 0.00 -0.33 -0.04 2.10 0.73 2dxnA1 LEU 2 H -0.21 0.12 0.18 -0.55 8.37 7.92 2dxnA1 LEU 2 HA -0.20 0.35 0.91 -0.75 4.35 4.66 2dxnA1 LEU 2 HB2 -0.07 0.05 0.01 -0.04 1.64 1.58 2dxnA1 LEU 2 HB3 -0.08 -0.05 0.18 -0.04 1.64 1.65 2dxnA1 LEU 2 HG -0.13 -0.05 -0.27 -0.04 1.64 1.14 2dxnA1 LEU 2 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 2dxnA1 LEU 2 HD23 -0.03 0.02 -0.43 -0.04 0.89 0.41 2dxnA1 LEU 3 H -0.22 0.86 0.33 -0.55 8.37 8.79 2dxnA1 LEU 3 HA -0.11 0.25 1.06 -0.75 4.35 4.79 2dxnA1 LEU 3 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 2dxnA1 LEU 3 HB3 0.12 -0.03 -0.12 -0.04 1.64 1.57 2dxnA1 LEU 3 HG 0.08 -0.01 -0.15 -0.04 1.64 1.52 2dxnA1 LEU 3 HD13 -0.12 0.00 -0.18 -0.04 0.93 0.59 2dxnA1 LEU 3 HD23 0.23 -0.01 -0.16 -0.04 0.89 0.91 2dxnA1 ALA 4 H -0.15 0.59 0.37 -0.55 8.40 8.66 2dxnA1 ALA 4 HA -0.21 0.17 1.00 -0.75 4.34 4.54 2dxnA1 ALA 4 HB3 -0.24 0.01 0.11 -0.04 1.41 1.25 2dxnA1 HIS 5 H -0.11 0.75 0.26 -0.55 8.41 8.76 2dxnA1 HIS 5 HA -0.02 0.19 1.03 -0.75 4.63 5.09 2dxnA1 HIS 5 HB2 0.15 -0.06 -0.16 -0.04 3.26 3.16 2dxnA1 HIS 5 HB3 -0.19 0.11 0.15 -0.04 3.20 3.23 2dxnA1 HIS 5 HD2 0.07 0.30 -0.09 -0.04 6.97 7.20 2dxnA1 HIS 5 HE1 0.40 -0.01 -0.23 -0.04 7.75 7.86 2dxnA1 ILE 6 H 0.12 0.64 0.33 -0.55 8.25 8.79 2dxnA1 ILE 6 HA -0.11 0.21 0.93 -0.75 4.18 4.46 2dxnA1 ILE 6 HB -0.03 -0.06 0.07 -0.04 1.89 1.83 2dxnA1 ILE 6 HG12 0.03 0.15 0.01 -0.04 1.49 1.63 2dxnA1 ILE 6 HG13 0.06 -0.16 -0.17 -0.04 1.21 0.90 2dxnA1 ILE 6 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 2dxnA1 ILE 6 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 2dxnA1 SER 7 H -0.06 0.38 0.16 -0.55 8.46 8.39 2dxnA1 SER 7 HA 0.08 -0.08 0.70 -0.75 4.49 4.42 2dxnA1 SER 7 HB2 -0.05 0.13 -0.40 -0.04 3.95 3.59 2dxnA1 SER 7 HB3 -0.09 0.25 -0.14 -0.04 3.93 3.91 2dxnA1 ASP 8 H 0.06 -0.05 0.07 -0.55 8.40 7.93 2dxnA1 ASP 8 HA 0.03 -0.16 0.40 -0.75 4.63 4.14 2dxnA1 ASP 8 HB2 -0.38 0.16 -0.39 -0.04 2.71 2.06 2dxnA1 ASP 8 HB3 -0.35 0.11 0.16 -0.04 2.70 2.58 2dxnA1 THR 9 H -0.02 -0.00 -0.10 -0.55 8.28 7.61 2dxnA1 THR 9 HA -0.15 0.11 0.43 -0.75 4.39 4.03 2dxnA1 THR 9 HB -0.72 0.03 -0.02 -0.04 4.32 3.56 2dxnA1 THR 9 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2dxnA1 HIS 10 H -0.12 0.36 -0.09 -0.55 8.41 8.01 2dxnA1 HIS 10 HA -0.07 -0.00 -0.20 -0.75 4.63 3.60 2dxnA1 HIS 10 HB2 -0.02 0.12 -0.40 -0.04 3.26 2.92 2dxnA1 HIS 10 HB3 -0.15 -0.09 0.10 -0.04 3.20 3.01 2dxnA1 HIS 10 HD2 0.03 0.03 -0.22 -0.04 6.97 6.77 2dxnA1 HIS 10 HE1 -1.19 0.04 0.02 -0.04 7.75 6.58 2dxnA1 PHE 11 H 0.02 0.56 0.05 -0.55 8.34 8.42 2dxnA1 PHE 11 HA -0.06 0.05 0.29 -0.75 4.62 4.15 2dxnA1 PHE 11 HB2 -0.15 -0.09 0.08 -0.04 3.15 2.96 2dxnA1 PHE 11 HB3 -0.11 0.11 0.02 -0.04 3.06 3.05 2dxnA1 PHE 11 HD2 -0.06 0.09 -0.00 -0.04 7.28 7.27 2dxnA1 PHE 11 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.30 2dxnA1 PHE 11 HZ -0.01 0.08 -0.10 -0.04 7.32 7.24 2dxnA1 ARG 12 H 0.06 0.15 0.19 -0.55 8.46 8.31 2dxnA1 ARG 12 HA -0.03 0.02 0.80 -0.75 4.34 4.37 2dxnA1 ARG 12 HB2 -0.04 0.12 -0.05 -0.04 1.90 1.88 2dxnA1 ARG 12 HB3 -0.04 -0.09 0.00 -0.04 1.80 1.63 2dxnA1 ARG 12 HG2 -0.10 0.14 -0.21 -0.04 1.67 1.47 2dxnA1 ARG 12 HG3 -0.15 -0.07 -0.22 -0.04 1.67 1.19 2dxnA1 ARG 12 HD2 -0.10 0.02 -0.02 -0.04 3.22 3.08 2dxnA1 ARG 12 HD3 -0.11 0.03 -0.11 -0.04 3.22 2.99 2dxnA1 SER 13 H -0.03 0.05 0.04 -0.55 8.46 7.98 2dxnA1 SER 13 HA -0.04 0.24 0.30 -0.75 4.49 4.24 2dxnA1 SER 13 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 2dxnA1 SER 13 HB3 -0.03 -0.11 -0.11 -0.04 3.93 3.64 2dxnA1 ARG 14 H -0.02 0.12 0.11 -0.55 8.46 8.11 2dxnA1 ARG 14 HA -0.00 0.12 0.19 -0.75 4.34 3.90 2dxnA1 ARG 14 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 2dxnA1 ARG 14 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.81 2dxnA1 ARG 14 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 2dxnA1 ARG 14 HG3 -0.01 0.03 0.03 -0.04 1.67 1.69 2dxnA1 ARG 14 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.17 2dxnA1 ARG 14 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.21 2dxnA1 GLY 15 H -0.00 -0.02 -0.10 -0.55 8.43 7.77 2dxnA1 GLY 15 HA2 0.00 0.10 0.36 -0.51 4.01 3.96 2dxnA1 GLY 15 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 2dxnA1 GLU 16 H -0.01 0.39 -0.49 -0.55 8.60 7.95 2dxnA1 GLU 16 HA -0.00 0.12 -0.12 -0.75 4.29 3.53 2dxnA1 GLU 16 HB2 -0.02 -0.09 -0.06 -0.04 2.09 1.87 2dxnA1 GLU 16 HB3 -0.02 0.04 0.01 -0.04 1.99 1.99 2dxnA1 GLU 16 HG2 -0.01 -0.13 -0.12 -0.04 2.34 2.05 2dxnA1 GLU 16 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2dxnA1 LYS 17 H -0.02 0.17 0.10 -0.55 8.42 8.12 2dxnA1 LYS 17 HA -0.08 0.10 0.83 -0.75 4.32 4.42 2dxnA1 LYS 17 HB2 -0.02 -0.03 -0.37 -0.04 1.87 1.42 2dxnA1 LYS 17 HB3 -0.09 0.05 -0.46 -0.04 1.79 1.26 2dxnA1 LYS 17 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.17 2dxnA1 LYS 17 HG3 -0.01 0.02 -0.40 -0.04 1.46 1.03 2dxnA1 LYS 17 HD2 0.03 0.10 -0.17 -0.04 1.69 1.61 2dxnA1 LYS 17 HD3 0.02 -0.00 -0.37 -0.04 1.68 1.29 2dxnA1 LYS 17 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 2dxnA1 LYS 17 HE3 0.01 0.02 -0.10 -0.04 2.99 2.87 2dxnA1 LEU 18 H -0.24 0.37 0.32 -0.55 8.37 8.27 2dxnA1 LEU 18 HA -0.40 0.02 0.53 -0.75 4.35 3.74 2dxnA1 LEU 18 HB2 -0.46 0.02 0.28 -0.04 1.64 1.44 2dxnA1 LEU 18 HB3 -0.86 -0.02 0.10 -0.04 1.64 0.81 2dxnA1 LEU 18 HG -0.49 0.12 0.09 -0.04 1.64 1.32 2dxnA1 LEU 18 HD13 -1.27 0.01 0.00 -0.04 0.93 -0.37 2dxnA1 LEU 18 HD23 -1.09 -0.00 0.07 -0.04 0.89 -0.18 2dxnA1 TYR 19 H -0.28 0.16 0.24 -0.55 8.29 7.86 2dxnA1 TYR 19 HA -0.02 0.06 0.38 -0.75 4.56 4.22 2dxnA1 TYR 19 HB2 -0.30 0.06 0.04 -0.04 3.06 2.81 2dxnA1 TYR 19 HB3 0.14 0.05 0.18 -0.04 2.98 3.32 2dxnA1 TYR 19 HD2 -0.35 0.01 -0.01 -0.04 7.15 6.76 2dxnA1 TYR 19 HE2 -0.88 0.03 -0.02 -0.04 6.85 5.94 2dxnA1 GLY 20 H -0.02 0.38 -0.64 -0.55 8.43 7.61 2dxnA1 GLY 20 HA2 0.07 -0.04 0.27 -0.51 4.01 3.80 2dxnA1 GLY 20 HA3 0.17 0.14 0.53 -0.51 4.01 4.33 2dxnA1 PHE 21 H -0.11 0.30 -0.29 -0.55 8.34 7.69 2dxnA1 PHE 21 HA 0.02 0.19 0.84 -0.75 4.62 4.92 2dxnA1 PHE 21 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 2dxnA1 PHE 21 HB3 0.05 0.06 -0.25 -0.04 3.06 2.87 2dxnA1 PHE 21 HD2 0.09 0.08 -0.15 -0.04 7.28 7.25 2dxnA1 PHE 21 HE2 0.17 -0.00 -0.04 -0.04 7.38 7.46 2dxnA1 PHE 21 HZ 0.26 0.00 -0.05 -0.04 7.32 7.49 2dxnA1 ILE 22 H -0.50 0.50 0.14 -0.55 8.25 7.83 2dxnA1 ILE 22 HA -0.16 0.23 0.89 -0.75 4.18 4.39 2dxnA1 ILE 22 HB -0.50 -0.07 0.19 -0.04 1.89 1.47 2dxnA1 ILE 22 HG12 -0.23 0.07 -0.07 -0.04 1.49 1.21 2dxnA1 ILE 22 HG13 -1.31 -0.04 -0.13 -0.04 1.21 -0.31 2dxnA1 ILE 22 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 2dxnA1 ILE 22 HD13 -0.18 0.00 -0.08 -0.04 0.88 0.58 2dxnA1 ASP 23 H -0.05 0.30 0.09 -0.55 8.40 8.19 2dxnA1 ASP 23 HA -0.06 0.09 0.56 -0.75 4.63 4.46 2dxnA1 ASP 23 HB2 -0.00 0.13 0.07 -0.04 2.71 2.86 2dxnA1 ASP 23 HB3 -0.01 0.03 0.23 -0.04 2.70 2.91 2dxnA1 VAL 24 H -0.14 0.36 0.17 -0.55 8.24 8.08 2dxnA1 VAL 24 HA -0.11 0.08 0.31 -0.75 4.13 3.66 2dxnA1 VAL 24 HB -0.23 0.16 -0.06 -0.04 2.12 1.94 2dxnA1 VAL 24 HG13 -0.18 0.02 0.04 -0.04 0.97 0.81 2dxnA1 VAL 24 HG23 -0.15 0.01 0.17 -0.04 0.95 0.94 2dxnA1 ASN 25 H -0.03 0.11 -0.10 -0.55 8.53 7.97 2dxnA1 ASN 25 HA 0.15 0.07 0.40 -0.75 4.76 4.63 2dxnA1 ASN 25 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 2dxnA1 ASN 25 HB3 0.10 0.06 0.01 -0.04 2.79 2.92 2dxnA1 ASN 25 HD21 0.04 0.11 -0.26 -0.04 7.03 6.87 2dxnA1 ASN 25 HD22 0.03 0.12 -0.07 -0.04 7.74 7.78 2dxnA1 ALA 26 H 0.01 0.07 -0.17 -0.55 8.40 7.76 2dxnA1 ALA 26 HA 0.03 0.07 0.42 -0.75 4.34 4.11 2dxnA1 ALA 26 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dxnA1 ALA 27 H -0.02 0.55 -0.06 -0.55 8.40 8.33 2dxnA1 ALA 27 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2dxnA1 ALA 27 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 2dxnA1 ASN 28 H -0.07 0.74 -0.07 -0.55 8.53 8.58 2dxnA1 ASN 28 HA -0.03 0.03 0.48 -0.75 4.76 4.49 2dxnA1 ASN 28 HB2 -0.10 0.07 0.10 -0.04 2.88 2.91 2dxnA1 ASN 28 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.70 2dxnA1 ASN 28 HD21 -0.55 0.33 0.06 -0.04 7.03 6.83 2dxnA1 ASN 28 HD22 -0.92 -0.09 -0.16 -0.04 7.74 6.54 2dxnA1 ALA 29 H 0.07 0.58 -0.14 -0.55 8.40 8.36 2dxnA1 ALA 29 HA 0.08 0.02 0.44 -0.75 4.34 4.13 2dxnA1 ALA 29 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 2dxnA1 ASP 30 H 0.04 0.57 -0.16 -0.55 8.40 8.31 2dxnA1 ASP 30 HA 0.06 -0.01 0.39 -0.75 4.63 4.31 2dxnA1 ASP 30 HB2 0.07 -0.05 0.09 -0.04 2.71 2.78 2dxnA1 ASP 30 HB3 0.06 0.18 0.24 -0.04 2.70 3.14 2dxnA1 VAL 31 H 0.03 0.70 0.06 -0.55 8.24 8.48 2dxnA1 VAL 31 HA 0.02 0.03 0.39 -0.75 4.13 3.81 2dxnA1 VAL 31 HB 0.01 0.02 0.17 -0.04 2.12 2.28 2dxnA1 VAL 31 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 2dxnA1 VAL 31 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 2dxnA1 VAL 32 H 0.05 0.73 -0.21 -0.55 8.24 8.27 2dxnA1 VAL 32 HA 0.06 -0.04 0.39 -0.75 4.13 3.78 2dxnA1 VAL 32 HB 0.06 0.09 0.16 -0.04 2.12 2.39 2dxnA1 VAL 32 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 2dxnA1 VAL 32 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 2dxnA1 SER 33 H 0.05 0.66 -0.02 -0.55 8.46 8.59 2dxnA1 SER 33 HA 0.04 0.01 0.29 -0.75 4.49 4.08 2dxnA1 SER 33 HB2 0.04 0.10 0.16 -0.04 3.95 4.21 2dxnA1 SER 33 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.82 2dxnA1 GLN 34 H 0.05 0.64 -0.29 -0.55 8.47 8.32 2dxnA1 GLN 34 HA 0.06 -0.03 0.42 -0.75 4.36 4.06 2dxnA1 GLN 34 HB2 0.06 0.09 0.04 -0.04 2.15 2.30 2dxnA1 GLN 34 HB3 0.04 0.14 0.17 -0.04 2.02 2.32 2dxnA1 GLN 34 HG2 0.09 -0.02 -0.09 -0.04 2.40 2.34 2dxnA1 GLN 34 HG3 0.08 -0.06 -0.00 -0.04 2.39 2.37 2dxnA1 GLN 34 HE21 -0.13 0.08 -0.17 -0.04 6.97 6.71 2dxnA1 GLN 34 HE22 0.07 -0.00 -0.03 -0.04 7.69 7.69 2dxnA1 LEU 35 H 0.04 0.66 -0.00 -0.55 8.37 8.51 2dxnA1 LEU 35 HA -0.04 -0.03 0.34 -0.75 4.35 3.87 2dxnA1 LEU 35 HB2 0.06 0.12 0.20 -0.04 1.64 1.98 2dxnA1 LEU 35 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2dxnA1 LEU 35 HG -0.03 0.15 0.00 -0.04 1.64 1.72 2dxnA1 LEU 35 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 2dxnA1 LEU 35 HD23 -0.17 -0.03 -0.05 -0.04 0.89 0.60 2dxnA1 ASN 36 H 0.11 0.60 -0.05 -0.55 8.53 8.65 2dxnA1 ASN 36 HA 0.32 0.19 0.58 -0.75 4.76 5.09 2dxnA1 ASN 36 HB2 -0.10 0.02 0.22 -0.04 2.88 2.98 2dxnA1 ASN 36 HB3 0.12 -0.13 0.06 -0.04 2.79 2.80 2dxnA1 ASN 36 HD21 0.02 -0.09 -0.06 -0.04 7.03 6.86 2dxnA1 ASN 36 HD22 0.04 0.16 -0.08 -0.04 7.74 7.82 2dxnA1 ALA 37 H 0.07 0.32 -0.89 -0.55 8.40 7.35 2dxnA1 ALA 37 HA 0.03 0.10 0.80 -0.75 4.34 4.52 2dxnA1 ALA 37 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2dxnA1 LEU 38 H 0.07 0.44 -0.08 -0.55 8.37 8.25 2dxnA1 LEU 38 HA 0.05 -0.08 0.38 -0.75 4.35 3.95 2dxnA1 LEU 38 HB2 0.04 0.06 -0.01 -0.04 1.64 1.69 2dxnA1 LEU 38 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.49 2dxnA1 LEU 38 HG -0.02 0.18 0.19 -0.04 1.64 1.94 2dxnA1 LEU 38 HD13 -0.17 -0.01 0.06 -0.04 0.93 0.77 2dxnA1 LEU 38 HD23 -0.08 -0.04 -0.01 -0.04 0.89 0.72 2dxnA1 ARG 39 H 0.04 0.05 0.16 -0.55 8.46 8.16 2dxnA1 ARG 39 HA 0.03 0.12 0.52 -0.75 4.34 4.25 2dxnA1 ARG 39 HB2 0.03 -0.06 0.17 -0.04 1.90 2.01 2dxnA1 ARG 39 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.71 2dxnA1 ARG 39 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2dxnA1 ARG 39 HG3 0.02 0.02 0.07 -0.04 1.67 1.73 2dxnA1 ARG 39 HD2 0.02 0.16 0.03 -0.04 3.22 3.39 2dxnA1 ARG 39 HD3 0.03 -0.03 0.09 -0.04 3.22 3.27 2dxnA1 GLU 40 H 0.04 0.05 -0.05 -0.55 8.60 8.09 2dxnA1 GLU 40 HA 0.03 0.11 0.76 -0.75 4.29 4.44 2dxnA1 GLU 40 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2dxnA1 GLU 40 HB3 0.02 0.04 -0.02 -0.04 1.99 2.00 2dxnA1 GLU 40 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2dxnA1 GLU 40 HG3 0.03 -0.09 -0.04 -0.04 2.34 2.20 2dxnA1 ARG 41 H 0.05 0.14 0.03 -0.55 8.46 8.12 2dxnA1 ARG 41 HA 0.08 0.15 0.35 -0.75 4.34 4.17 2dxnA1 ARG 41 HB2 0.11 -0.09 0.08 -0.04 1.90 1.95 2dxnA1 ARG 41 HB3 0.30 0.10 0.01 -0.04 1.80 2.17 2dxnA1 ARG 41 HG2 0.10 0.24 -0.16 -0.04 1.67 1.81 2dxnA1 ARG 41 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 2dxnA1 ARG 41 HD2 0.03 -0.06 0.01 -0.04 3.22 3.17 2dxnA1 ARG 41 HD3 0.05 -0.07 0.02 -0.04 3.22 3.17 2dxnA1 PRO 42 HA -0.09 -0.01 0.47 -0.51 4.44 4.31 2dxnA1 PRO 42 HB2 -0.26 0.08 0.04 -0.04 2.28 2.10 2dxnA1 PRO 42 HB3 -0.22 -0.07 -0.15 -0.04 2.02 1.54 2dxnA1 PRO 42 HG2 -1.11 0.04 -0.06 -0.04 2.03 0.85 2dxnA1 PRO 42 HG3 -0.48 -0.02 0.01 -0.04 2.03 1.50 2dxnA1 PRO 42 HD2 -0.12 0.15 0.17 -0.04 3.68 3.84 2dxnA1 PRO 42 HD3 -0.16 0.18 0.18 -0.04 3.65 3.81 2dxnA1 ASP 43 H -0.07 0.66 0.45 -0.55 8.40 8.89 2dxnA1 ASP 43 HA 0.12 0.14 0.73 -0.75 4.63 4.87 2dxnA1 ASP 43 HB2 -0.05 -0.00 0.18 -0.04 2.71 2.79 2dxnA1 ASP 43 HB3 0.25 -0.04 0.12 -0.04 2.70 2.99 2dxnA1 ALA 44 H -0.04 0.27 0.19 -0.55 8.40 8.27 2dxnA1 ALA 44 HA 0.07 0.24 0.51 -0.75 4.34 4.41 2dxnA1 ALA 44 HB3 0.22 -0.00 -0.14 -0.04 1.41 1.45 2dxnA1 VAL 45 H -0.03 0.68 0.26 -0.55 8.24 8.61 2dxnA1 VAL 45 HA -0.08 0.24 1.16 -0.75 4.13 4.69 2dxnA1 VAL 45 HB -0.02 0.04 0.08 -0.04 2.12 2.18 2dxnA1 VAL 45 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 2dxnA1 VAL 45 HG23 -0.26 -0.01 -0.16 -0.04 0.95 0.48 2dxnA1 VAL 46 H 0.02 0.65 0.37 -0.55 8.24 8.72 2dxnA1 VAL 46 HA 0.00 0.23 0.97 -0.75 4.13 4.58 2dxnA1 VAL 46 HB -0.19 -0.04 0.09 -0.04 2.12 1.94 2dxnA1 VAL 46 HG13 -0.36 -0.02 -0.17 -0.04 0.97 0.38 2dxnA1 VAL 46 HG23 -0.21 0.00 -0.15 -0.04 0.95 0.55 2dxnA1 VAL 47 H 0.07 0.71 0.31 -0.55 8.24 8.79 2dxnA1 VAL 47 HA 0.17 0.44 0.85 -0.75 4.13 4.84 2dxnA1 VAL 47 HB 0.11 -0.03 0.20 -0.04 2.12 2.36 2dxnA1 VAL 47 HG13 0.12 -0.08 -0.13 -0.04 0.97 0.83 2dxnA1 VAL 47 HG23 0.07 0.04 -0.22 -0.04 0.95 0.80 2dxnA1 SER 48 H 0.29 0.45 0.17 -0.55 8.46 8.83 2dxnA1 SER 48 HA 0.27 0.14 0.41 -0.75 4.49 4.55 2dxnA1 SER 48 HB2 0.36 0.02 -0.01 -0.04 3.95 4.27 2dxnA1 SER 48 HB3 0.49 0.06 -0.10 -0.04 3.93 4.34 2dxnA1 GLY 49 H 0.17 0.25 -0.44 -0.55 8.43 7.87 2dxnA1 GLY 49 HA2 0.21 0.09 -0.12 -0.51 4.01 3.68 2dxnA1 GLY 49 HA3 0.09 -0.19 0.21 -0.51 4.01 3.61 2dxnA1 ASP 50 H 0.01 0.18 0.15 -0.55 8.40 8.19 2dxnA1 ASP 50 HA -0.15 -0.02 0.68 -0.75 4.63 4.38 2dxnA1 ASP 50 HB2 -0.72 0.02 0.21 -0.04 2.71 2.18 2dxnA1 ASP 50 HB3 -0.30 0.18 0.10 -0.04 2.70 2.64 2dxnA1 ILE 51 H 0.12 0.28 -0.19 -0.55 8.25 7.91 2dxnA1 ILE 51 HA 0.10 -0.03 0.27 -0.75 4.18 3.77 2dxnA1 ILE 51 HB 0.30 -0.04 0.02 -0.04 1.89 2.13 2dxnA1 ILE 51 HG12 0.13 0.13 -0.07 -0.04 1.49 1.64 2dxnA1 ILE 51 HG13 0.17 -0.07 -0.04 -0.04 1.21 1.23 2dxnA1 ILE 51 HG23 0.12 0.02 -0.17 -0.04 0.93 0.86 2dxnA1 ILE 51 HD13 0.33 -0.00 -0.08 -0.04 0.88 1.09 2dxnA1 VAL 52 H -0.05 0.06 -0.24 -0.55 8.24 7.46 2dxnA1 VAL 52 HA -0.03 0.20 0.88 -0.75 4.13 4.42 2dxnA1 VAL 52 HB -0.28 -0.02 0.01 -0.04 2.12 1.79 2dxnA1 VAL 52 HG13 -0.65 0.02 -0.38 -0.04 0.97 -0.08 2dxnA1 VAL 52 HG23 -0.46 -0.04 -0.16 -0.04 0.95 0.25 2dxnA1 ASN 53 H -0.06 0.61 0.07 -0.55 8.53 8.61 2dxnA1 ASN 53 HA -0.00 0.17 0.63 -0.75 4.76 4.80 2dxnA1 ASN 53 HB2 0.01 0.19 -0.07 -0.04 2.88 2.97 2dxnA1 ASN 53 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.70 2dxnA1 ASN 53 HD21 0.11 0.03 0.03 -0.04 7.03 7.16 2dxnA1 ASN 53 HD22 0.60 -0.00 0.04 -0.04 7.74 8.34 2dxnA1 CYS 54 H -0.02 -0.07 0.07 -0.55 8.50 7.93 2dxnA1 CYS 54 HA 0.07 0.35 0.88 -0.75 4.58 5.13 2dxnA1 CYS 54 HB2 -0.00 -0.16 0.05 -0.04 2.97 2.82 2dxnA1 CYS 54 HB3 0.02 0.07 0.10 -0.04 2.97 3.12 2dxnA1 GLY 55 H -0.03 -0.01 -0.16 -0.55 8.43 7.68 2dxnA1 GLY 55 HA2 0.11 -0.11 0.23 -0.51 4.01 3.73 2dxnA1 GLY 55 HA3 0.09 0.19 0.39 -0.51 4.01 4.17 2dxnA1 ARG 56 H -0.07 -0.08 -0.12 -0.55 8.46 7.65 2dxnA1 ARG 56 HA 0.05 0.35 0.75 -0.75 4.34 4.73 2dxnA1 ARG 56 HB2 -0.04 -0.15 0.02 -0.04 1.90 1.70 2dxnA1 ARG 56 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 2dxnA1 ARG 56 HG2 0.02 0.12 -0.06 -0.04 1.67 1.71 2dxnA1 ARG 56 HG3 0.01 0.11 -0.33 -0.04 1.67 1.42 2dxnA1 ARG 56 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.04 2dxnA1 ARG 56 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2dxnA1 PRO 57 HA -0.11 0.10 0.47 -0.51 4.44 4.38 2dxnA1 PRO 57 HB2 0.05 0.09 -0.01 -0.04 2.28 2.36 2dxnA1 PRO 57 HB3 0.13 0.10 0.10 -0.04 2.02 2.30 2dxnA1 PRO 57 HG2 0.03 -0.03 0.13 -0.04 2.03 2.11 2dxnA1 PRO 57 HG3 0.06 0.14 0.09 -0.04 2.03 2.28 2dxnA1 PRO 57 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 2dxnA1 PRO 57 HD3 0.07 0.24 0.19 -0.04 3.65 4.11 2dxnA1 GLU 58 H -0.04 0.17 -0.10 -0.55 8.60 8.09 2dxnA1 GLU 58 HA -0.07 0.17 0.43 -0.75 4.29 4.06 2dxnA1 GLU 58 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 2dxnA1 GLU 58 HB3 -0.02 0.11 0.09 -0.04 1.99 2.13 2dxnA1 GLU 58 HG2 -0.03 -0.08 -0.04 -0.04 2.34 2.15 2dxnA1 GLU 58 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2dxnA1 GLU 59 H -0.11 0.08 -0.49 -0.55 8.60 7.53 2dxnA1 GLU 59 HA -0.11 0.19 0.26 -0.75 4.29 3.88 2dxnA1 GLU 59 HB2 -0.28 0.12 0.03 -0.04 2.09 1.92 2dxnA1 GLU 59 HB3 -0.19 0.08 -0.18 -0.04 1.99 1.66 2dxnA1 GLU 59 HG2 -0.06 -0.09 -0.20 -0.04 2.34 1.94 2dxnA1 GLU 59 HG3 -0.08 -0.06 -0.08 -0.04 2.34 2.09 2dxnA1 TYR 60 H -0.27 0.37 -0.13 -0.55 8.29 7.72 2dxnA1 TYR 60 HA -0.24 0.01 0.41 -0.75 4.56 3.98 2dxnA1 TYR 60 HB2 -0.91 0.09 0.09 -0.04 3.06 2.29 2dxnA1 TYR 60 HB3 -0.53 0.07 -0.05 -0.04 2.98 2.43 2dxnA1 TYR 60 HD2 -0.17 0.07 -0.21 -0.04 7.15 6.80 2dxnA1 TYR 60 HE2 0.04 0.01 -0.16 -0.04 6.85 6.70 2dxnA1 GLN 61 H -0.29 0.42 -0.22 -0.55 8.47 7.84 2dxnA1 GLN 61 HA 0.00 0.11 0.42 -0.75 4.36 4.14 2dxnA1 GLN 61 HB2 -0.09 0.03 0.14 -0.04 2.15 2.19 2dxnA1 GLN 61 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.93 2dxnA1 GLN 61 HG2 0.13 0.05 0.01 -0.04 2.40 2.55 2dxnA1 GLN 61 HG3 0.04 0.02 -0.01 -0.04 2.39 2.40 2dxnA1 GLN 61 HE21 0.04 -0.04 -0.10 -0.04 6.97 6.84 2dxnA1 GLN 61 HE22 0.05 0.01 -0.27 -0.04 7.69 7.44 2dxnA1 VAL 62 H -0.16 0.26 -0.35 -0.55 8.24 7.44 2dxnA1 VAL 62 HA -0.13 0.07 0.46 -0.75 4.13 3.78 2dxnA1 VAL 62 HB -0.14 0.12 0.18 -0.04 2.12 2.23 2dxnA1 VAL 62 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 2dxnA1 VAL 62 HG23 -0.05 0.04 0.03 -0.04 0.95 0.93 2dxnA1 ALA 63 H -0.39 0.55 -0.04 -0.55 8.40 7.97 2dxnA1 ALA 63 HA -1.57 -0.01 0.32 -0.75 4.34 2.32 2dxnA1 ALA 63 HB3 -0.33 -0.01 0.00 -0.04 1.41 1.03 2dxnA1 ARG 64 H -0.16 0.69 -0.26 -0.55 8.46 8.18 2dxnA1 ARG 64 HA -0.09 0.04 0.36 -0.75 4.34 3.89 2dxnA1 ARG 64 HB2 0.04 0.08 0.09 -0.04 1.90 2.07 2dxnA1 ARG 64 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 2dxnA1 ARG 64 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.61 2dxnA1 ARG 64 HG3 0.03 0.31 0.08 -0.04 1.67 2.05 2dxnA1 ARG 64 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.12 2dxnA1 ARG 64 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2dxnA1 GLN 65 H -0.12 0.38 -0.19 -0.55 8.47 7.99 2dxnA1 GLN 65 HA -0.05 0.07 0.43 -0.75 4.36 4.06 2dxnA1 GLN 65 HB2 -0.05 -0.02 0.12 -0.04 2.15 2.16 2dxnA1 GLN 65 HB3 -0.08 0.05 0.19 -0.04 2.02 2.14 2dxnA1 GLN 65 HG2 -0.04 0.03 -0.34 -0.04 2.40 2.01 2dxnA1 GLN 65 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.32 2dxnA1 GLN 65 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 2dxnA1 GLN 65 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 2dxnA1 ILE 66 H -0.21 0.54 -0.09 -0.55 8.25 7.94 2dxnA1 ILE 66 HA -0.02 0.09 0.43 -0.75 4.18 3.93 2dxnA1 ILE 66 HB -0.28 -0.02 0.06 -0.04 1.89 1.60 2dxnA1 ILE 66 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 2dxnA1 ILE 66 HG13 -0.07 0.01 -0.01 -0.04 1.21 1.11 2dxnA1 ILE 66 HG23 0.20 -0.00 -0.22 -0.04 0.93 0.86 2dxnA1 ILE 66 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.91 2dxnA1 LEU 67 H -0.18 0.56 0.07 -0.55 8.37 8.27 2dxnA1 LEU 67 HA 0.03 0.02 0.46 -0.75 4.35 4.11 2dxnA1 LEU 67 HB2 -0.08 0.12 0.05 -0.04 1.64 1.69 2dxnA1 LEU 67 HB3 -0.01 0.00 0.00 -0.04 1.64 1.60 2dxnA1 LEU 67 HG -0.06 0.00 0.08 -0.04 1.64 1.62 2dxnA1 LEU 67 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.84 2dxnA1 LEU 67 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.96 2dxnA1 GLY 68 H -0.07 0.30 -0.49 -0.55 8.43 7.63 2dxnA1 GLY 68 HA2 -0.04 -0.00 0.44 -0.51 4.01 3.89 2dxnA1 GLY 68 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 2dxnA1 SER 69 H -0.02 0.28 -0.42 -0.55 8.46 7.76 2dxnA1 SER 69 HA -0.02 0.08 0.52 -0.75 4.49 4.31 2dxnA1 SER 69 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 2dxnA1 SER 69 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2dxnA1 LEU 70 H 0.01 0.33 -0.43 -0.55 8.37 7.73 2dxnA1 LEU 70 HA 0.05 -0.01 0.61 -0.75 4.35 4.25 2dxnA1 LEU 70 HB2 0.05 0.24 0.14 -0.04 1.64 2.03 2dxnA1 LEU 70 HB3 0.20 -0.05 -0.05 -0.04 1.64 1.69 2dxnA1 LEU 70 HG 0.07 -0.01 0.04 -0.04 1.64 1.70 2dxnA1 LEU 70 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2dxnA1 LEU 70 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 2dxnA1 ASN 71 H -0.16 0.12 0.07 -0.55 8.53 8.01 2dxnA1 ASN 71 HA -0.16 0.19 0.80 -0.75 4.76 4.83 2dxnA1 ASN 71 HB2 -0.43 0.02 0.22 -0.04 2.88 2.65 2dxnA1 ASN 71 HB3 -0.26 -0.04 0.17 -0.04 2.79 2.62 2dxnA1 ASN 71 HD21 -0.07 -0.04 0.03 -0.04 7.03 6.90 2dxnA1 ASN 71 HD22 -0.13 0.05 0.08 -0.04 7.74 7.70 2dxnA1 TYR 72 H -0.02 0.47 -0.44 -0.55 8.29 7.75 2dxnA1 TYR 72 HA -0.02 0.16 0.60 -0.75 4.56 4.54 2dxnA1 TYR 72 HB2 -0.04 -0.08 -0.18 -0.04 3.06 2.72 2dxnA1 TYR 72 HB3 -0.02 0.03 -0.09 -0.04 2.98 2.86 2dxnA1 TYR 72 HD2 -0.02 0.00 -0.18 -0.04 7.15 6.92 2dxnA1 TYR 72 HE2 -0.02 -0.04 -0.18 -0.04 6.85 6.57 2dxnA1 PRO 73 HA -0.10 0.09 0.71 -0.51 4.44 4.63 2dxnA1 PRO 73 HB2 -0.19 -0.03 0.00 -0.04 2.28 2.02 2dxnA1 PRO 73 HB3 -0.07 -0.01 0.16 -0.04 2.02 2.06 2dxnA1 PRO 73 HG2 0.09 0.15 0.35 -0.04 2.03 2.57 2dxnA1 PRO 73 HG3 0.07 -0.00 0.17 -0.04 2.03 2.22 2dxnA1 PRO 73 HD2 0.15 0.20 0.24 -0.04 3.68 4.22 2dxnA1 PRO 73 HD3 0.03 0.07 0.11 -0.04 3.65 3.83 2dxnA1 LEU 74 H -0.25 0.26 0.28 -0.55 8.37 8.11 2dxnA1 LEU 74 HA -0.18 0.24 1.09 -0.75 4.35 4.75 2dxnA1 LEU 74 HB2 -0.14 0.15 0.08 -0.04 1.64 1.69 2dxnA1 LEU 74 HB3 -0.09 -0.10 -0.04 -0.04 1.64 1.37 2dxnA1 LEU 74 HG -0.06 0.13 -0.01 -0.04 1.64 1.66 2dxnA1 LEU 74 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.81 2dxnA1 LEU 74 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 2dxnA1 TYR 75 H -0.13 0.71 0.30 -0.55 8.29 8.62 2dxnA1 TYR 75 HA -0.30 0.13 0.72 -0.75 4.56 4.36 2dxnA1 TYR 75 HB2 -0.64 -0.06 0.06 -0.04 3.06 2.38 2dxnA1 TYR 75 HB3 -1.58 -0.01 -0.05 -0.04 2.98 1.29 2dxnA1 TYR 75 HD2 -0.22 -0.01 -0.15 -0.04 7.15 6.73 2dxnA1 TYR 75 HE2 0.08 -0.01 -0.13 -0.04 6.85 6.75 2dxnA1 LEU 76 H -0.03 0.27 0.03 -0.55 8.37 8.09 2dxnA1 LEU 76 HA 0.11 0.20 0.97 -0.75 4.35 4.88 2dxnA1 LEU 76 HB2 0.11 -0.00 -0.06 -0.04 1.64 1.65 2dxnA1 LEU 76 HB3 0.14 -0.07 -0.05 -0.04 1.64 1.62 2dxnA1 LEU 76 HG -0.06 0.01 -0.35 -0.04 1.64 1.20 2dxnA1 LEU 76 HD13 -0.12 0.02 -0.17 -0.04 0.93 0.62 2dxnA1 LEU 76 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 2dxnA1 ILE 77 H 0.23 0.56 0.29 -0.55 8.25 8.78 2dxnA1 ILE 77 HA 0.08 0.17 0.64 -0.75 4.18 4.33 2dxnA1 ILE 77 HB 0.09 0.10 0.12 -0.04 1.89 2.16 2dxnA1 ILE 77 HG12 0.27 -0.02 -0.13 -0.04 1.49 1.56 2dxnA1 ILE 77 HG13 0.21 -0.07 -0.06 -0.04 1.21 1.24 2dxnA1 ILE 77 HG23 0.22 -0.02 -0.25 -0.04 0.93 0.83 2dxnA1 ILE 77 HD13 0.28 -0.00 -0.19 -0.04 0.88 0.93 2dxnA1 PRO 78 HA -0.13 0.01 0.60 -0.51 4.44 4.41 2dxnA1 PRO 78 HB2 -0.28 0.06 -0.02 -0.04 2.28 1.99 2dxnA1 PRO 78 HB3 -0.87 -0.08 0.03 -0.04 2.02 1.06 2dxnA1 PRO 78 HG2 -0.35 0.02 0.04 -0.04 2.03 1.71 2dxnA1 PRO 78 HG3 -1.10 0.06 -0.00 -0.04 2.03 0.96 2dxnA1 PRO 78 HD2 -0.17 0.08 0.20 -0.04 3.68 3.75 2dxnA1 PRO 78 HD3 -0.37 0.23 0.14 -0.04 3.65 3.60 2dxnA1 GLY 79 H -0.12 -0.06 0.34 -0.55 8.43 8.05 2dxnA1 GLY 79 HA2 -0.35 0.18 0.71 -0.51 4.01 4.05 2dxnA1 GLY 79 HA3 -0.94 -0.00 0.45 -0.51 4.01 3.00 2dxnA1 ASN 80 H 0.05 0.24 0.18 -0.55 8.53 8.45 2dxnA1 ASN 80 HA 0.11 0.09 0.46 -0.75 4.76 4.67 2dxnA1 ASN 80 HB2 0.15 0.08 0.23 -0.04 2.88 3.30 2dxnA1 ASN 80 HB3 0.36 0.14 0.18 -0.04 2.79 3.43 2dxnA1 ASN 80 HD21 0.48 0.01 0.04 -0.04 7.03 7.52 2dxnA1 ASN 80 HD22 0.17 -0.03 0.04 -0.04 7.74 7.88 2dxnA1 HIS 81 H 0.15 -0.10 -0.29 -0.55 8.41 7.63 2dxnA1 HIS 81 HA 0.05 0.25 0.67 -0.75 4.63 4.84 2dxnA1 HIS 81 HB2 -0.14 -0.21 0.11 -0.04 3.26 2.98 2dxnA1 HIS 81 HB3 -0.07 0.13 0.12 -0.04 3.20 3.34 2dxnA1 HIS 81 HD2 0.21 -0.11 0.01 -0.04 6.97 7.04 2dxnA1 HIS 81 HE1 0.18 -0.01 0.03 -0.04 7.75 7.90 2dxnA1 ASP 82 H 0.06 0.33 -0.24 -0.55 8.40 8.00 2dxnA1 ASP 82 HA 0.21 -0.01 0.60 -0.75 4.63 4.68 2dxnA1 ASP 82 HB2 0.03 0.26 0.20 -0.04 2.71 3.15 2dxnA1 ASP 82 HB3 0.25 0.02 -0.03 -0.04 2.70 2.90 2dxnA1 ASP 83 H 0.42 0.10 0.08 -0.55 8.40 8.45 2dxnA1 ASP 83 HA 0.09 0.26 0.85 -0.75 4.63 5.07 2dxnA1 ASP 83 HB2 0.15 0.21 0.07 -0.04 2.71 3.10 2dxnA1 ASP 83 HB3 0.21 -0.11 0.14 -0.04 2.70 2.90 2dxnA1 LYS 84 H 0.03 0.27 0.03 -0.55 8.42 8.20 2dxnA1 LYS 84 HA -0.02 0.09 0.28 -0.75 4.32 3.92 2dxnA1 LYS 84 HB2 0.00 -0.07 0.13 -0.04 1.87 1.89 2dxnA1 LYS 84 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 2dxnA1 LYS 84 HG2 -0.03 0.21 0.08 -0.04 1.46 1.68 2dxnA1 LYS 84 HG3 -0.07 -0.02 0.06 -0.04 1.46 1.38 2dxnA1 LYS 84 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.54 2dxnA1 LYS 84 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.58 2dxnA1 LYS 84 HE2 0.01 -0.13 -0.02 -0.04 2.99 2.80 2dxnA1 LYS 84 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.99 2dxnA1 ALA 85 H 0.02 0.11 -0.12 -0.55 8.40 7.87 2dxnA1 ALA 85 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2dxnA1 ALA 85 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2dxnA1 LEU 86 H 0.01 0.13 -0.20 -0.55 8.37 7.75 2dxnA1 LEU 86 HA 0.01 0.11 0.39 -0.75 4.35 4.10 2dxnA1 LEU 86 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 2dxnA1 LEU 86 HB3 -0.22 -0.02 -0.09 -0.04 1.64 1.28 2dxnA1 LEU 86 HG 0.07 -0.04 -0.03 -0.04 1.64 1.60 2dxnA1 LEU 86 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.95 2dxnA1 LEU 86 HD23 0.20 0.01 -0.02 -0.04 0.89 1.04 2dxnA1 PHE 87 H -0.06 0.67 -0.08 -0.55 8.34 8.32 2dxnA1 PHE 87 HA -0.58 -0.02 0.38 -0.75 4.62 3.64 2dxnA1 PHE 87 HB2 -0.03 -0.13 -0.03 -0.04 3.15 2.92 2dxnA1 PHE 87 HB3 -0.07 0.19 0.05 -0.04 3.06 3.20 2dxnA1 PHE 87 HD2 0.10 -0.05 -0.25 -0.04 7.28 7.04 2dxnA1 PHE 87 HE2 0.05 0.07 -0.26 -0.04 7.38 7.20 2dxnA1 PHE 87 HZ 0.05 0.03 -0.65 -0.04 7.32 6.70 2dxnA1 LEU 88 H 0.10 0.47 -0.21 -0.55 8.37 8.19 2dxnA1 LEU 88 HA 0.08 0.06 0.37 -0.75 4.35 4.10 2dxnA1 LEU 88 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 2dxnA1 LEU 88 HB3 0.01 0.10 0.08 -0.04 1.64 1.80 2dxnA1 LEU 88 HG -0.01 0.05 -0.17 -0.04 1.64 1.47 2dxnA1 LEU 88 HD13 0.03 0.02 -0.32 -0.04 0.93 0.62 2dxnA1 LEU 88 HD23 -0.01 -0.03 -0.20 -0.04 0.89 0.62 2dxnA1 GLU 89 H -0.05 0.32 -0.11 -0.55 8.60 8.21 2dxnA1 GLU 89 HA -0.12 0.07 0.35 -0.75 4.29 3.83 2dxnA1 GLU 89 HB2 -0.08 0.03 0.13 -0.04 2.09 2.13 2dxnA1 GLU 89 HB3 -0.11 -0.02 0.11 -0.04 1.99 1.93 2dxnA1 GLU 89 HG2 -0.40 0.05 -0.06 -0.04 2.34 1.89 2dxnA1 GLU 89 HG3 -0.17 -0.00 0.04 -0.04 2.34 2.17 2dxnA1 TYR 90 H -0.05 0.42 -0.25 -0.55 8.29 7.86 2dxnA1 TYR 90 HA -0.10 0.16 0.55 -0.75 4.56 4.41 2dxnA1 TYR 90 HB2 -0.30 0.07 0.07 -0.04 3.06 2.85 2dxnA1 TYR 90 HB3 -0.08 0.01 -0.09 -0.04 2.98 2.79 2dxnA1 TYR 90 HD2 -0.12 0.14 -0.04 -0.04 7.15 7.09 2dxnA1 TYR 90 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 2dxnA1 LEU 91 H -0.17 0.45 -0.02 -0.55 8.37 8.07 2dxnA1 LEU 91 HA -0.13 0.21 0.79 -0.75 4.35 4.47 2dxnA1 LEU 91 HB2 -0.72 0.14 0.00 -0.04 1.64 1.03 2dxnA1 LEU 91 HB3 -0.36 -0.01 -0.03 -0.04 1.64 1.20 2dxnA1 LEU 91 HG -0.27 -0.07 -0.09 -0.04 1.64 1.17 2dxnA1 LEU 91 HD13 -0.58 -0.04 -0.12 -0.04 0.93 0.15 2dxnA1 LEU 91 HD23 -0.08 0.04 -0.30 -0.04 0.89 0.51 2dxnA1 GLN 92 H -0.10 0.28 0.00 -0.55 8.47 8.10 2dxnA1 GLN 92 HA -0.03 0.08 0.40 -0.75 4.36 4.06 2dxnA1 GLN 92 HB2 -0.00 -0.14 0.14 -0.04 2.15 2.10 2dxnA1 GLN 92 HB3 -0.05 0.17 0.09 -0.04 2.02 2.19 2dxnA1 GLN 92 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 2dxnA1 GLN 92 HG3 -0.01 0.09 0.03 -0.04 2.39 2.45 2dxnA1 GLN 92 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.82 2dxnA1 GLN 92 HE22 -0.01 0.23 0.19 -0.04 7.69 8.05 2dxnA1 PRO 93 HA -0.05 0.06 0.53 -0.51 4.44 4.46 2dxnA1 PRO 93 HB2 -0.06 0.07 -0.10 -0.04 2.28 2.15 2dxnA1 PRO 93 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 2dxnA1 PRO 93 HG2 -0.09 0.07 -0.02 -0.04 2.03 1.95 2dxnA1 PRO 93 HG3 -0.07 -0.01 0.00 -0.04 2.03 1.90 2dxnA1 PRO 93 HD2 -0.09 0.07 -0.57 -0.04 3.68 3.06 2dxnA1 PRO 93 HD3 -0.08 0.17 -0.09 -0.04 3.65 3.61 2dxnA1 LEU 94 H -0.08 0.32 -0.52 -0.55 8.37 7.55 2dxnA1 LEU 94 HA -0.07 0.16 0.79 -0.75 4.35 4.47 2dxnA1 LEU 94 HB2 -0.09 0.04 0.04 -0.04 1.64 1.59 2dxnA1 LEU 94 HB3 -0.08 -0.00 0.10 -0.04 1.64 1.62 2dxnA1 LEU 94 HG -0.06 -0.05 -0.05 -0.04 1.64 1.43 2dxnA1 LEU 94 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.77 2dxnA1 LEU 94 HD23 -0.05 0.03 -0.00 -0.04 0.89 0.82 2dxnA1 CYS 95 H -0.06 0.31 -0.35 -0.55 8.50 7.85 2dxnA1 CYS 95 HA -0.10 0.15 0.56 -0.75 4.58 4.43 2dxnA1 CYS 95 HB2 -0.09 0.07 -0.20 -0.04 2.97 2.70 2dxnA1 CYS 95 HB3 -0.02 -0.06 0.09 -0.04 2.97 2.94 2dxnA1 PRO 96 HA -0.02 0.16 0.36 -0.51 4.44 4.43 2dxnA1 PRO 96 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.27 2dxnA1 PRO 96 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2dxnA1 PRO 96 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2dxnA1 PRO 96 HG3 -0.03 0.14 0.08 -0.04 2.03 2.17 2dxnA1 PRO 96 HD2 -0.04 0.05 0.11 -0.04 3.68 3.75 2dxnA1 PRO 96 HD3 -0.06 0.21 -0.20 -0.04 3.65 3.56 2dxnA1 GLN 97 H 0.03 0.15 -0.22 -0.55 8.47 7.87 2dxnA1 GLN 97 HA 0.03 0.08 0.42 -0.75 4.36 4.14 2dxnA1 GLN 97 HB2 0.09 0.02 0.19 -0.04 2.15 2.41 2dxnA1 GLN 97 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 2dxnA1 GLN 97 HG2 0.13 0.03 -0.11 -0.04 2.40 2.41 2dxnA1 GLN 97 HG3 0.19 0.02 -0.02 -0.04 2.39 2.54 2dxnA1 GLN 97 HE21 0.05 0.03 0.02 -0.04 6.97 7.04 2dxnA1 GLN 97 HE22 0.10 -0.01 0.03 -0.04 7.69 7.77 2dxnA1 LEU 98 H 0.02 0.46 -0.43 -0.55 8.37 7.88 2dxnA1 LEU 98 HA 0.01 0.03 0.50 -0.75 4.35 4.14 2dxnA1 LEU 98 HB2 0.04 0.15 0.06 -0.04 1.64 1.85 2dxnA1 LEU 98 HB3 0.06 -0.16 -0.06 -0.04 1.64 1.44 2dxnA1 LEU 98 HG 0.06 0.08 0.05 -0.04 1.64 1.79 2dxnA1 LEU 98 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.99 2dxnA1 LEU 98 HD23 0.08 0.04 -0.06 -0.04 0.89 0.91 2dxnA1 GLY 99 H 0.00 0.44 -0.03 -0.55 8.43 8.30 2dxnA1 GLY 99 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 2dxnA1 GLY 99 HA3 -0.03 0.09 0.85 -0.51 4.01 4.41 2dxnA1 SER 100 H -0.02 -0.08 0.23 -0.55 8.46 8.04 2dxnA1 SER 100 HA -0.01 0.22 0.71 -0.75 4.49 4.66 2dxnA1 SER 100 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.79 2dxnA1 SER 100 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.80 2dxnA1 ASP 101 H -0.02 0.05 0.11 -0.55 8.40 7.99 2dxnA1 ASP 101 HA -0.01 0.14 0.81 -0.75 4.63 4.81 2dxnA1 ASP 101 HB2 -0.02 0.08 0.01 -0.04 2.71 2.75 2dxnA1 ASP 101 HB3 -0.03 0.12 0.18 -0.04 2.70 2.92 2dxnA1 ALA 102 H -0.01 0.23 0.09 -0.55 8.40 8.17 2dxnA1 ALA 102 HA -0.00 0.16 0.16 -0.75 4.34 3.90 2dxnA1 ALA 102 HB3 0.00 0.00 -0.10 -0.04 1.41 1.27 2dxnA1 ASN 103 H -0.02 0.03 -0.36 -0.55 8.53 7.64 2dxnA1 ASN 103 HA -0.02 0.17 0.79 -0.75 4.76 4.95 2dxnA1 ASN 103 HB2 -0.01 -0.00 0.02 -0.04 2.88 2.85 2dxnA1 ASN 103 HB3 -0.00 0.03 0.10 -0.04 2.79 2.87 2dxnA1 ASN 103 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2dxnA1 ASN 103 HD22 -0.00 0.07 0.06 -0.04 7.74 7.83 2dxnA1 ASN 104 H -0.04 0.32 -0.31 -0.55 8.53 7.96 2dxnA1 ASN 104 HA -0.08 0.16 0.76 -0.75 4.76 4.85 2dxnA1 ASN 104 HB2 -0.06 -0.03 0.13 -0.04 2.88 2.88 2dxnA1 ASN 104 HB3 -0.11 0.04 0.13 -0.04 2.79 2.82 2dxnA1 ASN 104 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.84 2dxnA1 ASN 104 HD22 -0.02 -0.05 -0.14 -0.04 7.74 7.48 2dxnA1 MET 105 H -0.08 0.09 -0.14 -0.55 8.47 7.79 2dxnA1 MET 105 HA -0.08 0.44 0.87 -0.75 4.52 4.99 2dxnA1 MET 105 HB2 -0.09 -0.10 0.10 -0.04 2.15 2.02 2dxnA1 MET 105 HB3 -0.03 0.05 -0.02 -0.04 2.03 1.99 2dxnA1 MET 105 HG2 0.00 0.13 -0.18 -0.04 2.63 2.54 2dxnA1 MET 105 HG3 -0.03 -0.06 -0.09 -0.04 2.56 2.34 2dxnA1 MET 105 HE3 -0.16 -0.02 0.04 -0.04 2.10 1.92 2dxnA1 ARG 106 H -0.14 0.57 0.35 -0.55 8.46 8.68 2dxnA1 ARG 106 HA -0.22 0.21 0.78 -0.75 4.34 4.35 2dxnA1 ARG 106 HB2 -0.70 0.02 -0.10 -0.04 1.90 1.07 2dxnA1 ARG 106 HB3 -1.54 -0.01 -0.03 -0.04 1.80 0.19 2dxnA1 ARG 106 HG2 -0.38 -0.03 0.15 -0.04 1.67 1.37 2dxnA1 ARG 106 HG3 -0.34 -0.04 -0.54 -0.04 1.67 0.72 2dxnA1 ARG 106 HD2 -1.40 0.04 -0.05 -0.04 3.22 1.76 2dxnA1 ARG 106 HD3 -0.25 -0.14 -0.00 -0.04 3.22 2.78 2dxnA1 CYS 107 H 0.00 0.53 0.35 -0.55 8.50 8.83 2dxnA1 CYS 107 HA 0.09 -0.01 0.13 -0.75 4.58 4.04 2dxnA1 CYS 107 HB2 0.16 -0.01 0.16 -0.04 2.97 3.24 2dxnA1 CYS 107 HB3 0.05 0.61 0.44 -0.04 2.97 4.03 2dxnA1 ALA 108 H 0.44 0.15 0.18 -0.55 8.40 8.62 2dxnA1 ALA 108 HA 0.30 0.35 1.06 -0.75 4.34 5.30 2dxnA1 ALA 108 HB3 0.15 0.00 0.06 -0.04 1.41 1.59 2dxnA1 VAL 109 H 0.14 0.78 0.41 -0.55 8.24 9.01 2dxnA1 VAL 109 HA 0.08 0.16 0.96 -0.75 4.13 4.58 2dxnA1 VAL 109 HB 0.13 -0.02 0.14 -0.04 2.12 2.33 2dxnA1 VAL 109 HG13 0.04 -0.04 -0.05 -0.04 0.97 0.88 2dxnA1 VAL 109 HG23 -0.18 0.02 -0.16 -0.04 0.95 0.59 2dxnA1 ASP 110 H -0.01 0.15 0.13 -0.55 8.40 8.13 2dxnA1 ASP 110 HA 0.01 0.25 0.74 -0.75 4.63 4.88 2dxnA1 ASP 110 HB2 0.01 -0.04 -0.08 -0.04 2.71 2.57 2dxnA1 ASP 110 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2dxnA1 ASP 111 H -0.23 0.03 -0.04 -0.55 8.40 7.60 2dxnA1 ASP 111 HA -0.18 0.13 0.36 -0.75 4.63 4.18 2dxnA1 ASP 111 HB2 -1.16 0.01 0.02 -0.04 2.71 1.53 2dxnA1 ASP 111 HB3 -0.46 0.04 0.06 -0.04 2.70 2.30 2dxnA1 PHE 112 H -0.13 0.07 -0.17 -0.55 8.34 7.55 2dxnA1 PHE 112 HA 0.06 0.20 0.79 -0.75 4.62 4.92 2dxnA1 PHE 112 HB2 0.13 0.11 -0.01 -0.04 3.15 3.33 2dxnA1 PHE 112 HB3 0.07 -0.01 0.12 -0.04 3.06 3.20 2dxnA1 PHE 112 HD2 0.10 0.10 -0.07 -0.04 7.28 7.37 2dxnA1 PHE 112 HE2 0.11 0.02 -0.07 -0.04 7.38 7.40 2dxnA1 PHE 112 HZ 0.14 0.06 -0.10 -0.04 7.32 7.37 2dxnA1 ALA 113 H 0.23 0.13 0.10 -0.55 8.40 8.32 2dxnA1 ALA 113 HA 0.11 0.06 0.37 -0.75 4.34 4.13 2dxnA1 ALA 113 HB3 0.12 -0.00 0.06 -0.04 1.41 1.54 2dxnA1 THR 114 H 0.29 -0.02 -0.37 -0.55 8.28 7.62 2dxnA1 THR 114 HA 0.12 0.32 0.84 -0.75 4.39 4.92 2dxnA1 THR 114 HB 0.55 -0.10 -0.10 -0.04 4.32 4.62 2dxnA1 THR 114 HG23 -0.02 0.02 -0.36 -0.04 1.22 0.82 2dxnA1 ARG 115 H 0.04 0.62 0.18 -0.55 8.46 8.74 2dxnA1 ARG 115 HA 0.08 0.14 0.69 -0.75 4.34 4.50 2dxnA1 ARG 115 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 2dxnA1 ARG 115 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.76 2dxnA1 ARG 115 HG2 -0.06 -0.09 -0.24 -0.04 1.67 1.25 2dxnA1 ARG 115 HG3 0.01 0.12 0.06 -0.04 1.67 1.81 2dxnA1 ARG 115 HD2 -0.10 -0.09 -0.10 -0.04 3.22 2.88 2dxnA1 ARG 115 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.01 2dxnA1 LEU 116 H 0.10 0.64 0.42 -0.55 8.37 8.98 2dxnA1 LEU 116 HA -0.02 0.23 0.98 -0.75 4.35 4.78 2dxnA1 LEU 116 HB2 0.15 -0.14 0.14 -0.04 1.64 1.76 2dxnA1 LEU 116 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2dxnA1 LEU 116 HG 0.36 0.09 -0.04 -0.04 1.64 2.02 2dxnA1 LEU 116 HD13 0.40 -0.03 -0.10 -0.04 0.93 1.16 2dxnA1 LEU 116 HD23 0.51 0.01 -0.26 -0.04 0.89 1.11 2dxnA1 LEU 117 H -0.21 0.65 0.36 -0.55 8.37 8.63 2dxnA1 LEU 117 HA 0.17 0.22 1.13 -0.75 4.35 5.12 2dxnA1 LEU 117 HB2 -0.07 -0.04 0.12 -0.04 1.64 1.61 2dxnA1 LEU 117 HB3 0.21 -0.05 -0.04 -0.04 1.64 1.72 2dxnA1 LEU 117 HG -0.10 0.03 -0.44 -0.04 1.64 1.09 2dxnA1 LEU 117 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2dxnA1 LEU 117 HD23 -0.13 0.04 -0.08 -0.04 0.89 0.67 2dxnA1 PHE 118 H 0.36 0.77 0.31 -0.55 8.34 9.23 2dxnA1 PHE 118 HA 0.21 0.19 1.05 -0.75 4.62 5.31 2dxnA1 PHE 118 HB2 0.07 0.01 0.12 -0.04 3.15 3.31 2dxnA1 PHE 118 HB3 0.09 0.02 -0.08 -0.04 3.06 3.06 2dxnA1 PHE 118 HD2 0.01 0.10 -0.16 -0.04 7.28 7.19 2dxnA1 PHE 118 HE2 -0.67 -0.02 -0.16 -0.04 7.38 6.49 2dxnA1 PHE 118 HZ -0.43 0.01 -0.16 -0.04 7.32 6.70 2dxnA1 ILE 119 H 0.20 0.57 0.36 -0.55 8.25 8.83 2dxnA1 ILE 119 HA -0.02 0.26 1.03 -0.75 4.18 4.69 2dxnA1 ILE 119 HB 0.02 -0.10 0.08 -0.04 1.89 1.85 2dxnA1 ILE 119 HG12 0.09 0.08 -0.12 -0.04 1.49 1.49 2dxnA1 ILE 119 HG13 0.09 -0.01 -0.02 -0.04 1.21 1.23 2dxnA1 ILE 119 HG23 0.12 -0.00 -0.27 -0.04 0.93 0.74 2dxnA1 ILE 119 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2dxnA1 ASP 120 H -0.02 0.24 0.21 -0.55 8.40 8.28 2dxnA1 ASP 120 HA 0.02 0.13 1.02 -0.75 4.63 5.04 2dxnA1 ASP 120 HB2 -0.09 0.10 0.06 -0.04 2.71 2.74 2dxnA1 ASP 120 HB3 -0.05 0.06 0.28 -0.04 2.70 2.94 2dxnA1 SER 121 H 0.13 0.14 0.19 -0.55 8.46 8.36 2dxnA1 SER 121 HA 0.04 0.31 0.72 -0.75 4.49 4.81 2dxnA1 SER 121 HB2 0.07 -0.06 0.08 -0.04 3.95 3.99 2dxnA1 SER 121 HB3 0.09 0.07 -0.00 -0.04 3.93 4.05 2dxnA1 SER 122 H 0.08 0.03 -0.23 -0.55 8.46 7.79 2dxnA1 SER 122 HA 0.20 0.11 0.31 -0.75 4.49 4.36 2dxnA1 SER 122 HB2 0.09 0.10 -0.37 -0.04 3.95 3.73 2dxnA1 SER 122 HB3 0.07 -0.10 -0.30 -0.04 3.93 3.56 2dxnA1 ARG 123 H 0.06 0.34 0.13 -0.55 8.46 8.44 2dxnA1 ARG 123 HA 0.03 0.08 0.91 -0.75 4.34 4.61 2dxnA1 ARG 123 HB2 0.07 0.01 -0.12 -0.04 1.90 1.81 2dxnA1 ARG 123 HB3 -0.00 0.07 0.01 -0.04 1.80 1.83 2dxnA1 ARG 123 HG2 -0.06 -0.03 0.01 -0.04 1.67 1.54 2dxnA1 ARG 123 HG3 -0.02 -0.06 -0.08 -0.04 1.67 1.47 2dxnA1 ARG 123 HD2 -0.09 0.03 -0.15 -0.04 3.22 2.97 2dxnA1 ARG 123 HD3 -0.16 0.06 -0.11 -0.04 3.22 2.97 2dxnA1 ALA 124 H -0.00 0.10 0.12 -0.55 8.40 8.06 2dxnA1 ALA 124 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2dxnA1 ALA 124 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.48 2dxnA1 GLY 125 H 0.00 0.12 0.24 -0.55 8.43 8.25 2dxnA1 GLY 125 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 2dxnA1 GLY 125 HA3 -0.02 0.05 0.41 -0.51 4.01 3.95 2dxnA1 THR 126 H 0.01 0.51 -0.01 -0.55 8.28 8.24 2dxnA1 THR 126 HA 0.01 0.06 0.44 -0.75 4.39 4.14 2dxnA1 THR 126 HB -0.02 0.10 -0.02 -0.04 4.32 4.34 2dxnA1 THR 126 HG23 -0.01 0.07 -0.15 -0.04 1.22 1.08 2dxnA1 SER 127 H 0.06 0.12 0.17 -0.55 8.46 8.27 2dxnA1 SER 127 HA 0.16 0.09 0.77 -0.75 4.49 4.75 2dxnA1 SER 127 HB2 0.12 0.00 0.12 -0.04 3.95 4.16 2dxnA1 SER 127 HB3 0.25 0.04 0.09 -0.04 3.93 4.27 2dxnA1 LYS 128 H 0.07 -0.07 -0.01 -0.55 8.42 7.85 2dxnA1 LYS 128 HA 0.08 0.37 0.54 -0.75 4.32 4.56 2dxnA1 LYS 128 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 2dxnA1 LYS 128 HB3 0.08 0.06 0.19 -0.04 1.79 2.08 2dxnA1 LYS 128 HG2 0.03 -0.17 0.11 -0.04 1.46 1.39 2dxnA1 LYS 128 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.41 2dxnA1 LYS 128 HD2 0.06 0.16 0.10 -0.04 1.69 1.96 2dxnA1 LYS 128 HD3 0.04 -0.03 0.08 -0.04 1.68 1.73 2dxnA1 LYS 128 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2dxnA1 LYS 128 HE3 0.02 -0.00 0.03 -0.04 2.99 3.01 2dxnA1 GLY 129 H -0.21 0.69 0.15 -0.55 8.43 8.51 2dxnA1 GLY 129 HA2 -0.68 0.24 0.60 -0.51 4.01 3.66 2dxnA1 GLY 129 HA3 -0.67 -0.10 0.25 -0.51 4.01 2.98 2dxnA1 TRP 130 H -0.00 0.83 0.24 -0.55 7.97 8.50 2dxnA1 TRP 130 HA -0.08 -0.10 0.57 -0.75 4.62 4.25 2dxnA1 TRP 130 HB2 -0.07 0.11 -0.26 -0.04 3.23 2.96 2dxnA1 TRP 130 HB3 -0.07 0.04 -0.10 -0.04 3.23 3.06 2dxnA1 TRP 130 HD1 -0.03 -0.05 -0.39 -0.04 7.22 6.71 2dxnA1 TRP 130 HE1 -0.02 -0.13 -0.08 -0.04 10.20 9.93 2dxnA1 TRP 130 HE3 -0.04 0.07 0.07 -0.04 7.59 7.66 2dxnA1 TRP 130 HZ2 -0.02 -0.03 0.01 -0.04 7.44 7.36 2dxnA1 TRP 130 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 2dxnA1 TRP 130 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2dxnA1 LEU 131 H -0.84 0.11 0.02 -0.55 8.37 7.11 2dxnA1 LEU 131 HA -0.16 0.18 0.84 -0.75 4.35 4.45 2dxnA1 LEU 131 HB2 -0.47 0.00 0.07 -0.04 1.64 1.21 2dxnA1 LEU 131 HB3 -0.21 0.01 -0.03 -0.04 1.64 1.36 2dxnA1 LEU 131 HG -0.22 -0.11 -0.22 -0.04 1.64 1.06 2dxnA1 LEU 131 HD13 -0.22 0.04 -0.13 -0.04 0.93 0.59 2dxnA1 LEU 131 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 2dxnA1 THR 132 H -0.01 0.26 0.14 -0.55 8.28 8.12 2dxnA1 THR 132 HA 0.27 0.11 0.45 -0.75 4.39 4.47 2dxnA1 THR 132 HB 0.11 -0.04 0.12 -0.04 4.32 4.46 2dxnA1 THR 132 HG23 0.17 0.08 0.09 -0.04 1.22 1.52 2dxnA1 ASP 133 H 0.15 0.20 0.18 -0.55 8.40 8.38 2dxnA1 ASP 133 HA 0.00 0.10 0.45 -0.75 4.63 4.43 2dxnA1 ASP 133 HB2 0.10 0.04 0.18 -0.04 2.71 2.99 2dxnA1 ASP 133 HB3 0.06 -0.04 0.10 -0.04 2.70 2.78 2dxnA1 GLU 134 H 0.05 0.08 -0.25 -0.55 8.60 7.93 2dxnA1 GLU 134 HA 0.05 0.09 0.30 -0.75 4.29 3.98 2dxnA1 GLU 134 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 2dxnA1 GLU 134 HB3 0.04 0.07 0.02 -0.04 1.99 2.07 2dxnA1 GLU 134 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 2dxnA1 GLU 134 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2dxnA1 THR 135 H 0.02 0.12 -0.25 -0.55 8.28 7.63 2dxnA1 THR 135 HA 0.07 0.10 0.48 -0.75 4.39 4.28 2dxnA1 THR 135 HB -0.03 0.00 0.15 -0.04 4.32 4.41 2dxnA1 THR 135 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 2dxnA1 ILE 136 H -0.03 0.46 -0.11 -0.55 8.25 8.02 2dxnA1 ILE 136 HA -0.02 0.01 0.26 -0.75 4.18 3.67 2dxnA1 ILE 136 HB -0.05 0.09 0.05 -0.04 1.89 1.94 2dxnA1 ILE 136 HG12 -0.17 -0.03 -0.09 -0.04 1.49 1.16 2dxnA1 ILE 136 HG13 -0.15 0.01 -0.18 -0.04 1.21 0.85 2dxnA1 ILE 136 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 2dxnA1 ILE 136 HD13 -0.25 -0.01 -0.08 -0.04 0.88 0.51 2dxnA1 SER 137 H 0.03 0.44 -0.32 -0.55 8.46 8.06 2dxnA1 SER 137 HA -0.01 0.02 0.45 -0.75 4.49 4.21 2dxnA1 SER 137 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2dxnA1 SER 137 HB3 0.06 0.06 0.11 -0.04 3.93 4.11 2dxnA1 TRP 138 H 0.24 0.57 -0.05 -0.55 7.97 8.19 2dxnA1 TRP 138 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 2dxnA1 TRP 138 HB2 -0.02 0.01 0.14 -0.04 3.23 3.33 2dxnA1 TRP 138 HB3 -0.02 0.05 0.21 -0.04 3.23 3.42 2dxnA1 TRP 138 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.16 2dxnA1 TRP 138 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 2dxnA1 TRP 138 HE3 -0.03 0.02 -0.24 -0.04 7.59 7.30 2dxnA1 TRP 138 HZ2 0.03 -0.09 -0.08 -0.04 7.44 7.26 2dxnA1 TRP 138 HZ3 -0.02 -0.02 -0.19 -0.04 7.13 6.86 2dxnA1 TRP 138 HH2 0.03 0.05 -0.40 -0.04 7.19 6.82 2dxnA1 LEU 139 H 0.23 0.74 -0.10 -0.55 8.37 8.70 2dxnA1 LEU 139 HA -0.19 0.02 0.42 -0.75 4.35 3.85 2dxnA1 LEU 139 HB2 0.07 0.08 0.04 -0.04 1.64 1.79 2dxnA1 LEU 139 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 2dxnA1 LEU 139 HG -0.04 0.02 -0.09 -0.04 1.64 1.50 2dxnA1 LEU 139 HD13 0.25 -0.00 -0.11 -0.04 0.93 1.03 2dxnA1 LEU 139 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 2dxnA1 GLU 140 H -0.09 0.61 -0.04 -0.55 8.60 8.54 2dxnA1 GLU 140 HA -0.36 0.02 0.42 -0.75 4.29 3.62 2dxnA1 GLU 140 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 2dxnA1 GLU 140 HB3 -0.06 0.05 0.10 -0.04 1.99 2.04 2dxnA1 GLU 140 HG2 0.05 -0.02 -0.06 -0.04 2.34 2.27 2dxnA1 GLU 140 HG3 0.22 0.00 0.06 -0.04 2.34 2.58 2dxnA1 ALA 141 H -0.18 0.56 -0.26 -0.55 8.40 7.97 2dxnA1 ALA 141 HA -0.11 -0.02 0.50 -0.75 4.34 3.95 2dxnA1 ALA 141 HB3 -0.19 0.02 0.10 -0.04 1.41 1.31 2dxnA1 GLN 142 H -0.53 0.52 -0.17 -0.55 8.47 7.75 2dxnA1 GLN 142 HA -0.37 0.01 0.35 -0.75 4.36 3.60 2dxnA1 GLN 142 HB2 -0.57 0.14 0.14 -0.04 2.15 1.82 2dxnA1 GLN 142 HB3 -0.45 -0.02 -0.07 -0.04 2.02 1.44 2dxnA1 GLN 142 HG2 -1.64 0.38 0.10 -0.04 2.40 1.19 2dxnA1 GLN 142 HG3 -1.78 -0.09 -0.05 -0.04 2.39 0.42 2dxnA1 GLN 142 HE21 -0.19 -0.02 -0.04 -0.04 6.97 6.68 2dxnA1 GLN 142 HE22 -0.33 0.05 -0.04 -0.04 7.69 7.32 2dxnA1 LEU 143 H -0.42 0.40 -0.12 -0.55 8.37 7.68 2dxnA1 LEU 143 HA -0.27 0.12 0.42 -0.75 4.35 3.85 2dxnA1 LEU 143 HB2 -1.24 0.02 0.06 -0.04 1.64 0.43 2dxnA1 LEU 143 HB3 -0.69 -0.01 -0.02 -0.04 1.64 0.87 2dxnA1 LEU 143 HG -0.39 0.11 0.01 -0.04 1.64 1.32 2dxnA1 LEU 143 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 2dxnA1 LEU 143 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 2dxnA1 PHE 144 H -0.23 0.55 -0.12 -0.55 8.34 7.99 2dxnA1 PHE 144 HA 0.10 0.02 0.46 -0.75 4.62 4.45 2dxnA1 PHE 144 HB2 -0.03 0.13 0.17 -0.04 3.15 3.37 2dxnA1 PHE 144 HB3 -0.08 0.02 0.17 -0.04 3.06 3.12 2dxnA1 PHE 144 HD2 0.15 0.02 -0.06 -0.04 7.28 7.36 2dxnA1 PHE 144 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2dxnA1 PHE 144 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2dxnA1 GLU 145 H 0.01 0.61 -0.10 -0.55 8.60 8.57 2dxnA1 GLU 145 HA -0.04 0.03 0.46 -0.75 4.29 3.99 2dxnA1 GLU 145 HB2 -0.05 0.17 0.09 -0.04 2.09 2.27 2dxnA1 GLU 145 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 2dxnA1 GLU 145 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 2dxnA1 GLU 145 HG3 0.19 -0.06 -0.02 -0.04 2.34 2.41 2dxnA1 GLY 146 H -0.11 0.24 -0.78 -0.55 8.43 7.24 2dxnA1 GLY 146 HA2 -0.07 0.02 0.51 -0.51 4.01 3.95 2dxnA1 GLY 146 HA3 -0.10 0.13 0.25 -0.51 4.01 3.77 2dxnA1 GLY 147 H -0.09 0.24 -0.06 -0.55 8.43 7.97 2dxnA1 GLY 147 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 2dxnA1 GLY 147 HA3 -0.05 -0.05 0.42 -0.51 4.01 3.81 2dxnA1 ASP 148 H -0.03 0.06 0.19 -0.55 8.40 8.08 2dxnA1 ASP 148 HA -0.02 0.08 0.38 -0.75 4.63 4.32 2dxnA1 ASP 148 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 2dxnA1 ASP 148 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 2dxnA1 LYS 149 H -0.02 0.09 -0.11 -0.55 8.42 7.82 2dxnA1 LYS 149 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2dxnA1 LYS 149 HB2 -0.01 -0.10 0.15 -0.04 1.87 1.87 2dxnA1 LYS 149 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2dxnA1 LYS 149 HG2 0.01 -0.11 -0.04 -0.04 1.46 1.28 2dxnA1 LYS 149 HG3 0.03 0.27 0.18 -0.04 1.46 1.91 2dxnA1 LYS 149 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 2dxnA1 LYS 149 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2dxnA1 LYS 149 HE2 0.07 0.08 -0.37 -0.04 2.99 2.73 2dxnA1 LYS 149 HE3 0.04 -0.08 -0.10 -0.04 2.99 2.81 2dxnA1 PRO 150 HA -0.04 0.25 0.66 -0.51 4.44 4.80 2dxnA1 PRO 150 HB2 0.01 -0.10 0.01 -0.04 2.28 2.16 2dxnA1 PRO 150 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 2dxnA1 PRO 150 HG2 0.06 -0.02 0.06 -0.04 2.03 2.09 2dxnA1 PRO 150 HG3 0.02 0.05 0.14 -0.04 2.03 2.20 2dxnA1 PRO 150 HD2 0.05 0.27 0.32 -0.04 3.68 4.28 2dxnA1 PRO 150 HD3 0.03 0.04 0.27 -0.04 3.65 3.94 2dxnA1 ALA 151 H -0.12 0.70 0.48 -0.55 8.40 8.91 2dxnA1 ALA 151 HA -0.12 0.28 1.00 -0.75 4.34 4.75 2dxnA1 ALA 151 HB3 -0.15 -0.01 -0.09 -0.04 1.41 1.12 2dxnA1 THR 152 H -0.25 0.74 0.30 -0.55 8.28 8.51 2dxnA1 THR 152 HA -0.53 0.27 0.87 -0.75 4.39 4.25 2dxnA1 THR 152 HB -1.03 -0.02 0.09 -0.04 4.32 3.32 2dxnA1 THR 152 HG23 -1.42 0.03 -0.18 -0.04 1.22 -0.40 2dxnA1 ILE 153 H -0.52 0.58 0.30 -0.55 8.25 8.05 2dxnA1 ILE 153 HA -0.26 0.24 1.01 -0.75 4.18 4.41 2dxnA1 ILE 153 HB -0.25 -0.02 0.16 -0.04 1.89 1.74 2dxnA1 ILE 153 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.25 2dxnA1 ILE 153 HG13 -0.21 0.02 -0.19 -0.04 1.21 0.78 2dxnA1 ILE 153 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.53 2dxnA1 ILE 153 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 2dxnA1 PHE 154 H -0.06 0.82 0.40 -0.55 8.34 8.95 2dxnA1 PHE 154 HA 0.05 0.28 0.99 -0.75 4.62 5.18 2dxnA1 PHE 154 HB2 -0.07 -0.04 0.14 -0.04 3.15 3.14 2dxnA1 PHE 154 HB3 0.14 -0.03 -0.03 -0.04 3.06 3.11 2dxnA1 PHE 154 HD2 -0.59 0.03 -0.14 -0.04 7.28 6.54 2dxnA1 PHE 154 HE2 -0.22 0.01 -0.15 -0.04 7.38 6.97 2dxnA1 PHE 154 HZ 0.20 0.01 -0.17 -0.04 7.32 7.33 2dxnA1 MET 155 H 0.18 0.80 0.34 -0.55 8.47 9.24 2dxnA1 MET 155 HA 0.18 0.18 0.75 -0.75 4.52 4.88 2dxnA1 MET 155 HB2 0.10 -0.18 0.02 -0.04 2.15 2.05 2dxnA1 MET 155 HB3 0.06 0.02 -0.22 -0.04 2.03 1.86 2dxnA1 MET 155 HG2 0.04 0.10 -0.14 -0.04 2.63 2.58 2dxnA1 MET 155 HG3 0.07 0.18 -0.34 -0.04 2.56 2.43 2dxnA1 MET 155 HE3 0.00 -0.00 -0.14 -0.04 2.10 1.92 2dxnA1 HIS 156 H 0.24 0.03 0.20 -0.55 8.41 8.33 2dxnA1 HIS 156 HA 0.10 0.09 0.74 -0.75 4.63 4.80 2dxnA1 HIS 156 HB2 0.05 0.38 0.24 -0.04 3.26 3.89 2dxnA1 HIS 156 HB3 0.02 -0.15 0.22 -0.04 3.20 3.25 2dxnA1 HIS 156 HD2 -0.92 0.08 0.01 -0.04 6.97 6.09 2dxnA1 HIS 156 HE1 0.11 -0.15 0.08 -0.04 7.75 7.75 2dxnA1 HIS 157 H 0.23 -0.02 -0.01 -0.55 8.41 8.06 2dxnA1 HIS 157 HA -0.23 0.19 0.38 -0.75 4.63 4.22 2dxnA1 HIS 157 HB2 -0.05 -0.11 -0.03 -0.04 3.26 3.03 2dxnA1 HIS 157 HB3 -0.11 0.07 -0.13 -0.04 3.20 2.98 2dxnA1 HIS 157 HD2 -0.59 0.39 0.05 -0.04 6.97 6.78 2dxnA1 HIS 157 HE1 0.11 -0.16 -0.17 -0.04 7.75 7.48 2dxnA1 PRO 158 HA 0.03 0.18 0.49 -0.51 4.44 4.63 2dxnA1 PRO 158 HB2 0.07 0.07 0.01 -0.04 2.28 2.38 2dxnA1 PRO 158 HB3 0.06 0.07 0.01 -0.04 2.02 2.12 2dxnA1 PRO 158 HG2 0.12 0.02 0.04 -0.04 2.03 2.17 2dxnA1 PRO 158 HG3 0.08 0.12 0.06 -0.04 2.03 2.24 2dxnA1 PRO 158 HD2 0.12 0.05 0.20 -0.04 3.68 4.01 2dxnA1 PRO 158 HD3 0.03 0.19 0.19 -0.04 3.65 4.03 2dxnA1 PRO 159 HA -0.03 0.04 0.45 -0.51 4.44 4.38 2dxnA1 PRO 159 HB2 -0.10 0.03 0.05 -0.04 2.28 2.22 2dxnA1 PRO 159 HB3 -0.07 -0.01 0.02 -0.04 2.02 1.92 2dxnA1 PRO 159 HG2 -0.09 0.06 -0.12 -0.04 2.03 1.84 2dxnA1 PRO 159 HG3 -0.08 0.06 -0.06 -0.04 2.03 1.91 2dxnA1 PRO 159 HD2 -0.02 0.12 0.04 -0.04 3.68 3.77 2dxnA1 PRO 159 HD3 -0.02 0.20 0.10 -0.04 3.65 3.89 2dxnA1 LEU 160 H -0.00 0.20 -0.37 -0.55 8.37 7.65 2dxnA1 LEU 160 HA -0.01 0.11 0.42 -0.75 4.35 4.12 2dxnA1 LEU 160 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 2dxnA1 LEU 160 HB3 -0.10 -0.00 -0.21 -0.04 1.64 1.29 2dxnA1 LEU 160 HG 0.02 0.26 -0.28 -0.04 1.64 1.60 2dxnA1 LEU 160 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2dxnA1 LEU 160 HD23 -0.02 -0.03 -0.18 -0.04 0.89 0.62 2dxnA1 PRO 161 HA 0.04 0.04 0.53 -0.51 4.44 4.54 2dxnA1 PRO 161 HB2 0.04 -0.03 -0.06 -0.04 2.28 2.19 2dxnA1 PRO 161 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2dxnA1 PRO 161 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 2dxnA1 PRO 161 HG3 0.02 0.06 0.03 -0.04 2.03 2.09 2dxnA1 PRO 161 HD2 0.01 0.10 0.18 -0.04 3.68 3.92 2dxnA1 PRO 161 HD3 0.02 0.15 0.05 -0.04 3.65 3.83 2dxnA1 LEU 162 H 0.05 -0.04 0.16 -0.55 8.37 8.00 2dxnA1 LEU 162 HA 0.12 0.28 0.76 -0.75 4.35 4.75 2dxnA1 LEU 162 HB2 0.12 -0.09 -0.03 -0.04 1.64 1.61 2dxnA1 LEU 162 HB3 0.21 0.03 0.03 -0.04 1.64 1.87 2dxnA1 LEU 162 HG 0.08 0.14 -0.46 -0.04 1.64 1.35 2dxnA1 LEU 162 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 2dxnA1 LEU 162 HD23 0.08 0.03 -0.17 -0.04 0.89 0.79 2dxnA1 GLY 163 H 0.05 -0.01 0.06 -0.55 8.43 7.98 2dxnA1 GLY 163 HA2 0.03 0.05 0.24 -0.51 4.01 3.81 2dxnA1 GLY 163 HA3 0.30 0.18 0.53 -0.51 4.01 4.51 2dxnA1 ASN 164 H -0.11 -0.07 -0.18 -0.55 8.53 7.62 2dxnA1 ASN 164 HA -0.78 0.26 0.69 -0.75 4.76 4.18 2dxnA1 ASN 164 HB2 -0.24 0.09 -0.02 -0.04 2.88 2.66 2dxnA1 ASN 164 HB3 -0.12 -0.16 0.12 -0.04 2.79 2.59 2dxnA1 ASN 164 HD21 -0.02 0.24 -0.06 -0.04 7.03 7.15 2dxnA1 ASN 164 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2dxnA1 ALA 165 H -0.24 0.90 0.37 -0.55 8.40 8.88 2dxnA1 ALA 165 HA -0.13 0.02 0.21 -0.75 4.34 3.69 2dxnA1 ALA 165 HB3 -0.09 0.07 -0.41 -0.04 1.41 0.95 2dxnA1 GLN 166 H -0.08 0.07 -0.15 -0.55 8.47 7.76 2dxnA1 GLN 166 HA -0.04 0.15 0.54 -0.75 4.36 4.25 2dxnA1 GLN 166 HB2 -0.03 0.03 0.06 -0.04 2.15 2.18 2dxnA1 GLN 166 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.97 2dxnA1 GLN 166 HG2 -0.02 -0.04 -0.07 -0.04 2.40 2.24 2dxnA1 GLN 166 HG3 -0.04 0.10 -0.06 -0.04 2.39 2.35 2dxnA1 GLN 166 HE21 0.01 0.11 -0.10 -0.04 6.97 6.96 2dxnA1 GLN 166 HE22 -0.00 -0.06 -0.04 -0.04 7.69 7.55 2dxnA1 MET 167 H -0.06 0.01 -0.19 -0.55 8.47 7.68 2dxnA1 MET 167 HA 0.02 0.17 0.23 -0.75 4.52 4.19 2dxnA1 MET 167 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.05 2dxnA1 MET 167 HB3 0.06 -0.00 -0.05 -0.04 2.03 2.00 2dxnA1 MET 167 HG2 -0.02 -0.03 -0.07 -0.04 2.63 2.46 2dxnA1 MET 167 HG3 0.00 0.08 -0.02 -0.04 2.56 2.59 2dxnA1 MET 167 HE3 -0.04 0.03 -0.25 -0.04 2.10 1.81 2dxnA1 ASP 168 H -0.03 0.60 -0.14 -0.55 8.40 8.29 2dxnA1 ASP 168 HA 0.05 0.00 0.40 -0.75 4.63 4.33 2dxnA1 ASP 168 HB2 -0.04 0.28 0.04 -0.04 2.71 2.95 2dxnA1 ASP 168 HB3 0.00 0.00 -0.06 -0.04 2.70 2.60 2dxnA1 PRO 169 HA 0.03 0.04 0.40 -0.51 4.44 4.40 2dxnA1 PRO 169 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.26 2dxnA1 PRO 169 HB3 0.01 -0.02 0.09 -0.04 2.02 2.07 2dxnA1 PRO 169 HG2 0.03 0.13 -0.02 -0.04 2.03 2.13 2dxnA1 PRO 169 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2dxnA1 PRO 169 HD2 -0.00 0.07 -0.33 -0.04 3.68 3.38 2dxnA1 PRO 169 HD3 -0.01 0.08 0.05 -0.04 3.65 3.73 2dxnA1 ILE 170 H 0.10 0.21 -0.82 -0.55 8.25 7.20 2dxnA1 ILE 170 HA 0.13 0.14 0.91 -0.75 4.18 4.61 2dxnA1 ILE 170 HB 0.34 -0.00 -0.03 -0.04 1.89 2.16 2dxnA1 ILE 170 HG12 0.11 0.11 -0.04 -0.04 1.49 1.63 2dxnA1 ILE 170 HG13 0.26 0.18 -0.08 -0.04 1.21 1.52 2dxnA1 ILE 170 HG23 0.11 -0.04 -0.15 -0.04 0.93 0.81 2dxnA1 ILE 170 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.89 2dxnA1 ALA 171 H 0.11 0.44 -0.23 -0.55 8.40 8.17 2dxnA1 ALA 171 HA 0.17 0.06 0.57 -0.75 4.34 4.39 2dxnA1 ALA 171 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 2dxnA1 CYS 172 H 0.05 0.68 0.06 -0.55 8.50 8.75 2dxnA1 CYS 172 HA -0.09 -0.05 0.62 -0.75 4.58 4.30 2dxnA1 CYS 172 HB2 0.02 0.02 -0.23 -0.04 2.97 2.74 2dxnA1 CYS 172 HB3 -0.03 0.03 -0.05 -0.04 2.97 2.88 2dxnA1 GLU 173 H 0.07 0.64 0.19 -0.55 8.60 8.95 2dxnA1 GLU 173 HA 0.10 0.09 0.13 -0.75 4.29 3.86 2dxnA1 GLU 173 HB2 0.17 0.11 0.14 -0.04 2.09 2.47 2dxnA1 GLU 173 HB3 0.46 -0.05 0.12 -0.04 1.99 2.48 2dxnA1 GLU 173 HG2 0.25 -0.05 -0.10 -0.04 2.34 2.39 2dxnA1 GLU 173 HG3 0.13 0.03 0.04 -0.04 2.34 2.50 2dxnA1 ASN 174 H -0.15 0.10 -0.12 -0.55 8.53 7.82 2dxnA1 ASN 174 HA -0.09 0.21 0.85 -0.75 4.76 4.99 2dxnA1 ASN 174 HB2 -0.65 -0.00 0.19 -0.04 2.88 2.38 2dxnA1 ASN 174 HB3 -0.82 0.07 0.08 -0.04 2.79 2.08 2dxnA1 ASN 174 HD21 -1.31 0.10 0.20 -0.04 7.03 5.97 2dxnA1 ASN 174 HD22 -1.23 0.04 0.08 -0.04 7.74 6.59 2dxnA1 GLY 175 H -0.03 0.58 -0.52 -0.55 8.43 7.91 2dxnA1 GLY 175 HA2 -0.15 -0.08 0.34 -0.51 4.01 3.61 2dxnA1 GLY 175 HA3 -0.06 0.40 0.35 -0.51 4.01 4.19 2dxnA1 HIS 176 H 0.16 0.17 -0.26 -0.55 8.41 7.93 2dxnA1 HIS 176 HA -0.13 0.08 0.42 -0.75 4.63 4.25 2dxnA1 HIS 176 HB2 -0.06 0.02 0.03 -0.04 3.26 3.22 2dxnA1 HIS 176 HB3 -0.06 0.06 0.08 -0.04 3.20 3.24 2dxnA1 HIS 176 HD2 -0.03 0.01 -0.11 -0.04 6.97 6.79 2dxnA1 HIS 176 HE1 -0.01 0.07 0.11 -0.04 7.75 7.87 2dxnA1 ARG 177 H -0.60 0.39 -0.40 -0.55 8.46 7.30 2dxnA1 ARG 177 HA -0.19 0.06 0.47 -0.75 4.34 3.92 2dxnA1 ARG 177 HB2 -0.36 0.13 0.07 -0.04 1.90 1.70 2dxnA1 ARG 177 HB3 -0.23 -0.03 0.04 -0.04 1.80 1.55 2dxnA1 ARG 177 HG2 -0.75 0.01 0.08 -0.04 1.67 0.97 2dxnA1 ARG 177 HG3 -0.37 -0.02 0.05 -0.04 1.67 1.29 2dxnA1 ARG 177 HD2 -0.27 -0.03 -0.11 -0.04 3.22 2.77 2dxnA1 ARG 177 HD3 -0.22 0.00 -0.02 -0.04 3.22 2.94 2dxnA1 LEU 178 H -0.19 0.44 -0.18 -0.55 8.37 7.90 2dxnA1 LEU 178 HA -0.09 0.11 0.72 -0.75 4.35 4.33 2dxnA1 LEU 178 HB2 -0.12 -0.07 0.02 -0.04 1.64 1.43 2dxnA1 LEU 178 HB3 -0.13 0.14 0.11 -0.04 1.64 1.72 2dxnA1 LEU 178 HG -0.10 0.03 -0.24 -0.04 1.64 1.29 2dxnA1 LEU 178 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 2dxnA1 LEU 178 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 2dxnA1 LEU 179 H -0.15 0.45 0.03 -0.55 8.37 8.16 2dxnA1 LEU 179 HA -0.20 0.06 0.50 -0.75 4.35 3.96 2dxnA1 LEU 179 HB2 -0.18 0.00 0.17 -0.04 1.64 1.59 2dxnA1 LEU 179 HB3 -0.28 0.01 -0.07 -0.04 1.64 1.27 2dxnA1 LEU 179 HG -1.43 -0.01 -0.03 -0.04 1.64 0.13 2dxnA1 LEU 179 HD13 -0.33 0.01 -0.12 -0.04 0.93 0.46 2dxnA1 LEU 179 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.52 2dxnA1 ALA 180 H -0.06 0.49 -0.29 -0.55 8.40 8.00 2dxnA1 ALA 180 HA 0.03 0.03 0.49 -0.75 4.34 4.14 2dxnA1 ALA 180 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 2dxnA1 LEU 181 H 0.00 0.24 -0.33 -0.55 8.37 7.73 2dxnA1 LEU 181 HA 0.22 0.02 0.47 -0.75 4.35 4.31 2dxnA1 LEU 181 HB2 0.00 0.12 0.20 -0.04 1.64 1.92 2dxnA1 LEU 181 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 2dxnA1 LEU 181 HG 0.10 -0.01 0.01 -0.04 1.64 1.70 2dxnA1 LEU 181 HD13 0.05 0.05 0.01 -0.04 0.93 1.00 2dxnA1 LEU 181 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 2dxnA1 VAL 182 H 0.03 0.32 -0.24 -0.55 8.24 7.80 2dxnA1 VAL 182 HA 0.07 0.18 0.58 -0.75 4.13 4.21 2dxnA1 VAL 182 HB 0.04 0.10 0.10 -0.04 2.12 2.32 2dxnA1 VAL 182 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 2dxnA1 VAL 182 HG23 0.21 0.03 -0.08 -0.04 0.95 1.07 2dxnA1 GLU 183 H 0.09 0.32 -0.31 -0.55 8.60 8.15 2dxnA1 GLU 183 HA 0.04 0.01 0.40 -0.75 4.29 3.99 2dxnA1 GLU 183 HB2 0.05 0.15 0.16 -0.04 2.09 2.41 2dxnA1 GLU 183 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 2dxnA1 GLU 183 HG2 0.07 -0.06 0.01 -0.04 2.34 2.32 2dxnA1 GLU 183 HG3 0.30 0.10 0.01 -0.04 2.34 2.71 2dxnA1 ARG 184 H -0.01 0.23 -0.34 -0.55 8.46 7.78 2dxnA1 ARG 184 HA -0.20 0.05 0.49 -0.75 4.34 3.92 2dxnA1 ARG 184 HB2 -0.13 0.10 0.09 -0.04 1.90 1.92 2dxnA1 ARG 184 HB3 -0.59 0.04 0.01 -0.04 1.80 1.21 2dxnA1 ARG 184 HG2 -0.61 -0.01 -0.00 -0.04 1.67 1.00 2dxnA1 ARG 184 HG3 -0.26 -0.01 0.06 -0.04 1.67 1.42 2dxnA1 ARG 184 HD2 -0.12 -0.05 -0.01 -0.04 3.22 3.00 2dxnA1 ARG 184 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 2dxnA1 PHE 185 H 0.08 0.37 -0.27 -0.55 8.34 7.96 2dxnA1 PHE 185 HA -0.02 0.21 0.96 -0.75 4.62 5.01 2dxnA1 PHE 185 HB2 -0.04 0.10 0.18 -0.04 3.15 3.35 2dxnA1 PHE 185 HB3 -0.04 -0.06 0.02 -0.04 3.06 2.94 2dxnA1 PHE 185 HD2 -0.02 0.15 -0.00 -0.04 7.28 7.37 2dxnA1 PHE 185 HE2 0.09 -0.04 -0.05 -0.04 7.38 7.35 2dxnA1 PHE 185 HZ 0.15 -0.04 -0.01 -0.04 7.32 7.37 2dxnA1 PRO 186 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2dxnA1 PRO 186 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 2dxnA1 PRO 186 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2dxnA1 PRO 186 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 2dxnA1 PRO 186 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.01 2dxnA1 PRO 186 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2dxnA1 PRO 186 HD3 -0.05 0.21 -0.02 -0.04 3.65 3.75 2dxnA1 SER 187 H 0.06 0.04 -0.55 -0.55 8.46 7.46 2dxnA1 SER 187 HA -0.02 0.15 0.61 -0.75 4.49 4.48 2dxnA1 SER 187 HB2 -0.03 0.14 -0.05 -0.04 3.95 3.97 2dxnA1 SER 187 HB3 -0.01 -0.00 -0.05 -0.04 3.93 3.83 2dxnA1 LEU 188 H 0.01 0.43 -0.17 -0.55 8.37 8.09 2dxnA1 LEU 188 HA -0.14 0.09 0.80 -0.75 4.35 4.35 2dxnA1 LEU 188 HB2 -0.08 -0.05 0.02 -0.04 1.64 1.49 2dxnA1 LEU 188 HB3 -0.01 0.15 0.18 -0.04 1.64 1.93 2dxnA1 LEU 188 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 2dxnA1 LEU 188 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.59 2dxnA1 LEU 188 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.57 2dxnA1 THR 189 H -0.22 0.46 0.32 -0.55 8.28 8.30 2dxnA1 THR 189 HA -0.13 0.18 0.70 -0.75 4.39 4.39 2dxnA1 THR 189 HB -0.12 0.00 0.11 -0.04 4.32 4.27 2dxnA1 THR 189 HG23 -0.06 -0.03 -0.26 -0.04 1.22 0.83 2dxnA1 ARG 190 H -0.44 0.31 0.36 -0.55 8.46 8.14 2dxnA1 ARG 190 HA -0.58 0.36 0.95 -0.75 4.34 4.32 2dxnA1 ARG 190 HB2 -1.02 -0.11 0.19 -0.04 1.90 0.93 2dxnA1 ARG 190 HB3 -1.51 0.00 -0.02 -0.04 1.80 0.23 2dxnA1 ARG 190 HG2 -0.87 -0.01 -0.13 -0.04 1.67 0.62 2dxnA1 ARG 190 HG3 -1.80 -0.05 -0.07 -0.04 1.67 -0.30 2dxnA1 ARG 190 HD2 -0.13 -0.04 -0.04 -0.04 3.22 2.96 2dxnA1 ARG 190 HD3 -0.55 0.08 0.13 -0.04 3.22 2.84 2dxnA1 ILE 191 H -0.55 0.76 0.30 -0.55 8.25 8.21 2dxnA1 ILE 191 HA -0.49 0.17 0.70 -0.75 4.18 3.80 2dxnA1 ILE 191 HB -0.22 -0.07 0.09 -0.04 1.89 1.65 2dxnA1 ILE 191 HG12 -0.23 0.01 -0.03 -0.04 1.49 1.20 2dxnA1 ILE 191 HG13 -0.25 -0.01 -0.47 -0.04 1.21 0.43 2dxnA1 ILE 191 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.58 2dxnA1 ILE 191 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 2dxnA1 PHE 192 H -0.35 0.75 0.33 -0.55 8.34 8.52 2dxnA1 PHE 192 HA 0.01 0.31 1.12 -0.75 4.62 5.30 2dxnA1 PHE 192 HB2 -0.23 -0.04 0.07 -0.04 3.15 2.92 2dxnA1 PHE 192 HB3 0.40 0.00 -0.01 -0.04 3.06 3.40 2dxnA1 PHE 192 HD2 -0.37 0.06 -0.07 -0.04 7.28 6.85 2dxnA1 PHE 192 HE2 -0.27 -0.01 -0.13 -0.04 7.38 6.92 2dxnA1 PHE 192 HZ 0.19 0.01 -0.13 -0.04 7.32 7.35 2dxnA1 CYS 193 H 0.28 0.57 0.43 -0.55 8.50 9.24 2dxnA1 CYS 193 HA 0.20 0.47 1.10 -0.75 4.58 5.59 2dxnA1 CYS 193 HB2 0.08 -0.07 -0.04 -0.04 2.97 2.90 2dxnA1 CYS 193 HB3 0.04 0.11 -0.31 -0.04 2.97 2.77 2dxnA1 GLY 194 H 0.07 0.32 0.34 -0.55 8.43 8.62 2dxnA1 GLY 194 HA2 0.02 0.13 0.83 -0.51 4.01 4.49 2dxnA1 GLY 194 HA3 0.07 -0.11 0.44 -0.51 4.01 3.90 2dxnA1 HIS 195 H -0.10 -0.01 0.10 -0.55 8.41 7.86 2dxnA1 HIS 195 HA -0.09 -0.07 0.42 -0.75 4.63 4.13 2dxnA1 HIS 195 HB2 -0.86 0.05 -0.32 -0.04 3.26 2.09 2dxnA1 HIS 195 HB3 -0.19 0.14 0.12 -0.04 3.20 3.22 2dxnA1 HIS 195 HD2 0.06 0.01 -0.09 -0.04 6.97 6.90 2dxnA1 HIS 195 HE1 0.25 -0.02 0.08 -0.04 7.75 8.03 2dxnA1 ASN 196 H 0.05 0.75 0.20 -0.55 8.53 8.99 2dxnA1 ASN 196 HA 0.02 0.08 0.28 -0.75 4.76 4.39 2dxnA1 ASN 196 HB2 0.08 0.10 0.10 -0.04 2.88 3.12 2dxnA1 ASN 196 HB3 0.09 -0.00 -0.10 -0.04 2.79 2.74 2dxnA1 ASN 196 HD21 0.08 -0.11 -0.07 -0.04 7.03 6.89 2dxnA1 ASN 196 HD22 0.12 0.02 -0.08 -0.04 7.74 7.76 2dxnA1 HIS 197 H 0.04 -0.00 -0.50 -0.55 8.41 7.40 2dxnA1 HIS 197 HA -0.05 0.05 0.22 -0.75 4.63 4.10 2dxnA1 HIS 197 HB2 -0.07 0.13 0.09 -0.04 3.26 3.38 2dxnA1 HIS 197 HB3 -0.13 -0.05 0.35 -0.04 3.20 3.33 2dxnA1 HIS 197 HD2 -0.07 0.43 -0.26 -0.04 6.97 7.02 2dxnA1 HIS 197 HE1 -0.64 -0.04 -0.01 -0.04 7.75 7.01 2dxnA1 SER 198 H 0.04 0.46 -0.37 -0.55 8.46 8.05 2dxnA1 SER 198 HA 0.05 0.05 0.47 -0.75 4.49 4.31 2dxnA1 SER 198 HB2 0.10 0.33 -0.21 -0.04 3.95 4.12 2dxnA1 SER 198 HB3 0.11 -0.07 -0.39 -0.04 3.93 3.54 2dxnA1 LEU 199 H 0.04 0.16 -0.04 -0.55 8.37 7.98 2dxnA1 LEU 199 HA 0.05 0.50 0.89 -0.75 4.35 5.03 2dxnA1 LEU 199 HB2 0.02 -0.04 0.05 -0.04 1.64 1.62 2dxnA1 LEU 199 HB3 0.03 -0.05 0.15 -0.04 1.64 1.73 2dxnA1 LEU 199 HG 0.06 0.30 0.08 -0.04 1.64 2.03 2dxnA1 LEU 199 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2dxnA1 LEU 199 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.69 2dxnA1 THR 200 H 0.08 0.33 -0.07 -0.55 8.28 8.07 2dxnA1 THR 200 HA 0.04 0.19 0.78 -0.75 4.39 4.64 2dxnA1 THR 200 HB 0.09 0.04 0.06 -0.04 4.32 4.47 2dxnA1 THR 200 HG23 0.18 0.01 -0.27 -0.04 1.22 1.10 2dxnA1 MET 201 H 0.04 0.25 0.17 -0.55 8.47 8.39 2dxnA1 MET 201 HA 0.07 0.27 1.07 -0.75 4.52 5.17 2dxnA1 MET 201 HB2 0.07 0.06 -0.01 -0.04 2.15 2.23 2dxnA1 MET 201 HB3 0.09 0.01 -0.21 -0.04 2.03 1.88 2dxnA1 MET 201 HG2 0.04 -0.08 -0.00 -0.04 2.63 2.55 2dxnA1 MET 201 HG3 0.04 0.01 -0.16 -0.04 2.56 2.41 2dxnA1 MET 201 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 2dxnA1 THR 202 H 0.04 0.80 0.42 -0.55 8.28 8.98 2dxnA1 THR 202 HA 0.04 0.06 0.71 -0.75 4.39 4.44 2dxnA1 THR 202 HB 0.06 0.01 -0.32 -0.04 4.32 4.02 2dxnA1 THR 202 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 2dxnA1 GLN 203 H 0.03 0.15 0.18 -0.55 8.47 8.29 2dxnA1 GLN 203 HA 0.02 0.35 1.09 -0.75 4.36 5.07 2dxnA1 GLN 203 HB2 0.01 -0.12 0.07 -0.04 2.15 2.06 2dxnA1 GLN 203 HB3 -0.01 0.07 -0.15 -0.04 2.02 1.89 2dxnA1 GLN 203 HG2 -0.02 0.25 0.02 -0.04 2.40 2.62 2dxnA1 GLN 203 HG3 0.00 -0.12 -0.07 -0.04 2.39 2.15 2dxnA1 GLN 203 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.86 2dxnA1 GLN 203 HE22 0.00 -0.08 -0.06 -0.04 7.69 7.51 2dxnA1 TYR 204 H 0.10 0.63 0.09 -0.55 8.29 8.56 2dxnA1 TYR 204 HA -0.02 0.08 0.75 -0.75 4.56 4.61 2dxnA1 TYR 204 HB2 -0.02 -0.01 -0.10 -0.04 3.06 2.89 2dxnA1 TYR 204 HB3 -0.04 0.00 0.09 -0.04 2.98 3.00 2dxnA1 TYR 204 HD2 -0.02 0.02 -0.10 -0.04 7.15 7.01 2dxnA1 TYR 204 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 2dxnA1 ARG 205 H -0.27 0.11 0.01 -0.55 8.46 7.75 2dxnA1 ARG 205 HA -0.13 0.01 0.29 -0.75 4.34 3.76 2dxnA1 ARG 205 HB2 0.00 0.13 0.21 -0.04 1.90 2.21 2dxnA1 ARG 205 HB3 -0.06 0.06 0.15 -0.04 1.80 1.91 2dxnA1 ARG 205 HG2 -0.39 -0.10 -0.34 -0.04 1.67 0.80 2dxnA1 ARG 205 HG3 -0.05 0.09 -0.14 -0.04 1.67 1.53 2dxnA1 ARG 205 HD2 -0.17 0.02 0.04 -0.04 3.22 3.07 2dxnA1 ARG 205 HD3 -0.44 -0.06 0.00 -0.04 3.22 2.68 2dxnA1 GLN 206 H -0.02 0.21 0.21 -0.55 8.47 8.32 2dxnA1 GLN 206 HA -0.03 0.04 0.53 -0.75 4.36 4.15 2dxnA1 GLN 206 HB2 -0.04 0.15 -0.05 -0.04 2.15 2.16 2dxnA1 GLN 206 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 2dxnA1 GLN 206 HG2 -0.02 0.07 0.12 -0.04 2.40 2.54 2dxnA1 GLN 206 HG3 -0.03 -0.16 0.08 -0.04 2.39 2.23 2dxnA1 GLN 206 HE21 0.01 0.60 0.04 -0.04 6.97 7.58 2dxnA1 GLN 206 HE22 -0.02 -0.16 0.03 -0.04 7.69 7.50 2dxnA1 ALA 207 H -0.00 0.36 -0.13 -0.55 8.40 8.08 2dxnA1 ALA 207 HA -0.12 0.24 0.62 -0.75 4.34 4.33 2dxnA1 ALA 207 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.25 2dxnA1 LEU 208 H -0.16 0.78 0.39 -0.55 8.37 8.83 2dxnA1 LEU 208 HA -0.05 0.13 0.90 -0.75 4.35 4.57 2dxnA1 LEU 208 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.70 2dxnA1 LEU 208 HB3 -0.14 0.12 0.33 -0.04 1.64 1.91 2dxnA1 LEU 208 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 2dxnA1 LEU 208 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.60 2dxnA1 LEU 208 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2dxnA1 ILE 209 H -0.05 0.76 0.31 -0.55 8.25 8.72 2dxnA1 ILE 209 HA -0.21 0.33 1.01 -0.75 4.18 4.55 2dxnA1 ILE 209 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 2dxnA1 ILE 209 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.18 2dxnA1 ILE 209 HG13 -0.08 -0.00 -0.44 -0.04 1.21 0.65 2dxnA1 ILE 209 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 2dxnA1 ILE 209 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 2dxnA1 SER 210 H -0.03 0.61 0.37 -0.55 8.46 8.87 2dxnA1 SER 210 HA 0.10 0.18 1.09 -0.75 4.49 5.10 2dxnA1 SER 210 HB2 0.17 -0.06 -0.18 -0.04 3.95 3.85 2dxnA1 SER 210 HB3 0.44 -0.05 0.02 -0.04 3.93 4.30 2dxnA1 THR 211 H 0.11 0.47 0.34 -0.55 8.28 8.65 2dxnA1 THR 211 HA 0.13 0.15 1.03 -0.75 4.39 4.95 2dxnA1 THR 211 HB 0.07 -0.01 0.15 -0.04 4.32 4.49 2dxnA1 THR 211 HG23 0.09 -0.02 -0.00 -0.04 1.22 1.24 2dxnA1 LEU 212 H 0.04 0.31 0.33 -0.55 8.37 8.50 2dxnA1 LEU 212 HA -0.00 0.18 0.88 -0.75 4.35 4.65 2dxnA1 LEU 212 HB2 -0.09 -0.06 0.06 -0.04 1.64 1.51 2dxnA1 LEU 212 HB3 -0.15 0.20 -0.09 -0.04 1.64 1.57 2dxnA1 LEU 212 HG -0.14 0.01 -0.09 -0.04 1.64 1.38 2dxnA1 LEU 212 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 2dxnA1 LEU 212 HD23 -0.72 -0.03 -0.15 -0.04 0.89 -0.05 2dxnA1 PRO 213 HA -0.02 -0.03 0.15 -0.51 4.44 4.03 2dxnA1 PRO 213 HB2 -0.04 0.19 -0.06 -0.04 2.28 2.33 2dxnA1 PRO 213 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2dxnA1 PRO 213 HG2 -0.06 0.14 -0.20 -0.04 2.03 1.88 2dxnA1 PRO 213 HG3 -0.02 0.01 -0.12 -0.04 2.03 1.86 2dxnA1 PRO 213 HD2 -0.05 0.10 0.04 -0.04 3.68 3.74 2dxnA1 PRO 213 HD3 -0.00 0.06 -0.24 -0.04 3.65 3.43 2dxnA1 GLY 214 H -0.07 0.14 0.01 -0.55 8.43 7.97 2dxnA1 GLY 214 HA2 -0.22 0.11 0.61 -0.51 4.01 4.00 2dxnA1 GLY 214 HA3 -0.23 0.10 0.32 -0.51 4.01 3.68 2dxnA1 THR 215 H -0.09 0.35 0.13 -0.55 8.28 8.11 2dxnA1 THR 215 HA -0.05 0.15 0.45 -0.75 4.39 4.19 2dxnA1 THR 215 HB -0.06 0.01 -0.01 -0.04 4.32 4.22 2dxnA1 THR 215 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.13 2dxnA1 VAL 216 H -0.04 0.05 -0.33 -0.55 8.24 7.38 2dxnA1 VAL 216 HA 0.01 0.22 0.87 -0.75 4.13 4.47 2dxnA1 VAL 216 HB 0.10 -0.11 0.15 -0.04 2.12 2.23 2dxnA1 VAL 216 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2dxnA1 VAL 216 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.63 2dxnA1 HIS 217 H 0.38 0.02 0.11 -0.55 8.41 8.38 2dxnA1 HIS 217 HA 0.06 0.22 0.69 -0.75 4.63 4.85 2dxnA1 HIS 217 HB2 0.13 0.11 0.13 -0.04 3.26 3.59 2dxnA1 HIS 217 HB3 -0.02 -0.10 0.05 -0.04 3.20 3.09 2dxnA1 HIS 217 HD2 -0.20 0.07 -0.09 -0.04 6.97 6.70 2dxnA1 HIS 217 HE1 -0.62 -0.02 -0.05 -0.04 7.75 7.02 2dxnA1 GLN 218 H 0.15 0.62 0.43 -0.55 8.47 9.12 2dxnA1 GLN 218 HA 0.06 0.14 0.94 -0.75 4.36 4.74 2dxnA1 GLN 218 HB2 0.07 -0.19 -0.03 -0.04 2.15 1.95 2dxnA1 GLN 218 HB3 0.06 0.14 0.08 -0.04 2.02 2.25 2dxnA1 GLN 218 HG2 0.05 0.11 -0.19 -0.04 2.40 2.33 2dxnA1 GLN 218 HG3 0.04 0.01 -0.24 -0.04 2.39 2.15 2dxnA1 GLN 218 HE21 -0.02 0.41 -0.18 -0.04 6.97 7.14 2dxnA1 GLN 218 HE22 0.02 0.33 -0.40 -0.04 7.69 7.60 2dxnA1 VAL 219 H 0.08 0.61 0.30 -0.55 8.24 8.68 2dxnA1 VAL 219 HA 0.10 0.06 0.74 -0.75 4.13 4.28 2dxnA1 VAL 219 HB 0.06 0.21 0.20 -0.04 2.12 2.55 2dxnA1 VAL 219 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 2dxnA1 VAL 219 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 2dxnA1 PRO 220 HA 0.09 0.08 0.33 -0.51 4.44 4.44 2dxnA1 PRO 220 HB2 0.06 0.05 -0.10 -0.04 2.28 2.25 2dxnA1 PRO 220 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 2dxnA1 PRO 220 HG2 0.11 0.01 -0.08 -0.04 2.03 2.03 2dxnA1 PRO 220 HG3 -0.03 0.01 -0.07 -0.04 2.03 1.89 2dxnA1 PRO 220 HD2 0.14 0.20 -0.03 -0.04 3.68 3.96 2dxnA1 PRO 220 HD3 0.08 0.07 -0.08 -0.04 3.65 3.68 2dxnA1 TYR 221 H 0.21 0.14 0.13 -0.55 8.29 8.21 2dxnA1 TYR 221 HA 0.06 0.09 0.74 -0.75 4.56 4.70 2dxnA1 TYR 221 HB2 0.05 0.06 0.02 -0.04 3.06 3.15 2dxnA1 TYR 221 HB3 0.05 -0.02 0.16 -0.04 2.98 3.12 2dxnA1 TYR 221 HD2 0.07 -0.04 -0.32 -0.04 7.15 6.82 2dxnA1 TYR 221 HE2 0.12 0.01 -0.18 -0.04 6.85 6.76 2dxnA1 CYS 222 H -0.07 0.22 0.22 -0.55 8.50 8.32 2dxnA1 CYS 222 HA 0.18 0.15 0.83 -0.75 4.58 4.98 2dxnA1 CYS 222 HB2 0.05 0.20 0.14 -0.04 2.97 3.32 2dxnA1 CYS 222 HB3 0.10 -0.28 0.16 -0.04 2.97 2.91 2dxnA1 HIS 223 H 0.22 0.11 0.19 -0.55 8.41 8.38 2dxnA1 HIS 223 HA -0.05 0.41 0.92 -0.75 4.63 5.16 2dxnA1 HIS 223 HB2 0.20 0.01 0.10 -0.04 3.26 3.54 2dxnA1 HIS 223 HB3 0.08 -0.05 0.10 -0.04 3.20 3.29 2dxnA1 HIS 223 HD2 0.18 0.11 0.13 -0.04 6.97 7.35 2dxnA1 HIS 223 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 2dxnA1 GLU 224 H 0.11 -0.08 0.14 -0.55 8.60 8.23 2dxnA1 GLU 224 HA 0.01 0.23 0.65 -0.75 4.29 4.43 2dxnA1 GLU 224 HB2 0.11 -0.01 0.06 -0.04 2.09 2.21 2dxnA1 GLU 224 HB3 0.07 -0.02 0.08 -0.04 1.99 2.07 2dxnA1 GLU 224 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.34 2dxnA1 GLU 224 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2dxnA1 ASP 225 H 0.06 -0.06 0.02 -0.55 8.40 7.87 2dxnA1 ASP 225 HA 0.02 0.10 0.55 -0.75 4.63 4.55 2dxnA1 ASP 225 HB2 0.09 -0.00 0.07 -0.04 2.71 2.83 2dxnA1 ASP 225 HB3 0.14 0.01 0.13 -0.04 2.70 2.94 2dxnA1 THR 226 H -0.03 0.14 0.16 -0.55 8.28 8.00 2dxnA1 THR 226 HA -0.05 0.17 0.53 -0.75 4.39 4.29 2dxnA1 THR 226 HB -0.05 0.03 0.03 -0.04 4.32 4.29 2dxnA1 THR 226 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.06 2dxnA1 ASP 227 H -0.13 -0.06 -0.10 -0.55 8.40 7.56 2dxnA1 ASP 227 HA -0.23 0.09 0.42 -0.75 4.63 4.16 2dxnA1 ASP 227 HB2 -0.58 -0.06 0.04 -0.04 2.71 2.06 2dxnA1 ASP 227 HB3 -1.02 0.05 -0.11 -0.04 2.70 1.58 2dxnA1 PRO 228 HA -0.09 0.15 0.41 -0.51 4.44 4.40 2dxnA1 PRO 228 HB2 -0.02 0.00 0.19 -0.04 2.28 2.42 2dxnA1 PRO 228 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 2dxnA1 PRO 228 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 2dxnA1 PRO 228 HG3 -0.06 0.01 0.10 -0.04 2.03 2.05 2dxnA1 PRO 228 HD2 -0.18 0.01 0.13 -0.04 3.68 3.60 2dxnA1 PRO 228 HD3 -0.12 0.15 0.21 -0.04 3.65 3.85 2dxnA1 TYR 229 H -0.21 0.51 0.17 -0.55 8.29 8.20 2dxnA1 TYR 229 HA -0.07 -0.00 0.44 -0.75 4.56 4.18 2dxnA1 TYR 229 HB2 -0.01 0.02 0.06 -0.04 3.06 3.10 2dxnA1 TYR 229 HB3 -0.04 0.01 0.01 -0.04 2.98 2.92 2dxnA1 TYR 229 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.08 2dxnA1 TYR 229 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 2dxnA1 TYR 230 H -0.18 0.22 0.29 -0.55 8.29 8.07 2dxnA1 TYR 230 HA 0.07 0.22 0.44 -0.75 4.56 4.53 2dxnA1 TYR 230 HB2 0.18 0.05 0.16 -0.04 3.06 3.41 2dxnA1 TYR 230 HB3 0.06 0.08 0.12 -0.04 2.98 3.20 2dxnA1 TYR 230 HD2 0.03 0.09 -0.16 -0.04 7.15 7.08 2dxnA1 TYR 230 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.64 2dxnA1 ASP 231 H 0.22 0.77 0.39 -0.55 8.40 9.24 2dxnA1 ASP 231 HA 0.05 0.13 0.62 -0.75 4.63 4.68 2dxnA1 ASP 231 HB2 0.03 -0.07 0.12 -0.04 2.71 2.75 2dxnA1 ASP 231 HB3 -0.02 0.10 -0.06 -0.04 2.70 2.67 2dxnA1 LEU 232 H 0.09 0.17 0.07 -0.55 8.37 8.15 2dxnA1 LEU 232 HA 0.12 0.26 0.96 -0.75 4.35 4.94 2dxnA1 LEU 232 HB2 0.11 -0.04 0.13 -0.04 1.64 1.80 2dxnA1 LEU 232 HB3 0.09 0.05 0.19 -0.04 1.64 1.93 2dxnA1 LEU 232 HG 0.18 -0.06 -0.16 -0.04 1.64 1.56 2dxnA1 LEU 232 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 2dxnA1 LEU 232 HD23 0.09 0.02 -0.09 -0.04 0.89 0.88 2dxnA1 SER 233 H 0.07 -0.01 -0.34 -0.55 8.46 7.63 2dxnA1 SER 233 HA 0.04 0.09 0.59 -0.75 4.49 4.45 2dxnA1 SER 233 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2dxnA1 SER 233 HB3 0.03 -0.08 0.04 -0.04 3.93 3.87 2dxnA1 PRO 234 HA 0.02 0.00 0.24 -0.51 4.44 4.20 2dxnA1 PRO 234 HB2 0.00 0.01 -0.00 -0.04 2.28 2.24 2dxnA1 PRO 234 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2dxnA1 PRO 234 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2dxnA1 PRO 234 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 2dxnA1 PRO 234 HD2 0.02 0.08 0.12 -0.04 3.68 3.86 2dxnA1 PRO 234 HD3 0.02 0.07 0.22 -0.04 3.65 3.93 2dxnA1 ALA 235 H 0.00 0.06 0.11 -0.55 8.40 8.02 2dxnA1 ALA 235 HA -0.01 0.18 0.76 -0.75 4.34 4.51 2dxnA1 ALA 235 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 2dxnA1 SER 236 H -0.03 0.39 0.15 -0.55 8.46 8.43 2dxnA1 SER 236 HA 0.01 0.07 0.76 -0.75 4.49 4.58 2dxnA1 SER 236 HB2 -0.02 0.09 -0.08 -0.04 3.95 3.90 2dxnA1 SER 236 HB3 -0.01 -0.08 -0.17 -0.04 3.93 3.62 2dxnA1 CYS 237 H 0.01 0.65 0.26 -0.55 8.50 8.87 2dxnA1 CYS 237 HA -0.11 0.17 0.51 -0.75 4.58 4.40 2dxnA1 CYS 237 HB2 -0.13 0.30 0.13 -0.04 2.97 3.23 2dxnA1 CYS 237 HB3 -0.07 -0.04 -0.07 -0.04 2.97 2.75 2dxnA1 LEU 238 H -0.22 0.64 0.29 -0.55 8.37 8.54 2dxnA1 LEU 238 HA -0.25 0.19 0.90 -0.75 4.35 4.43 2dxnA1 LEU 238 HB2 -0.26 -0.00 0.03 -0.04 1.64 1.36 2dxnA1 LEU 238 HB3 -0.53 -0.03 -0.04 -0.04 1.64 1.00 2dxnA1 LEU 238 HG -0.25 0.02 -0.16 -0.04 1.64 1.20 2dxnA1 LEU 238 HD13 -0.07 0.02 -0.29 -0.04 0.93 0.54 2dxnA1 LEU 238 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 2dxnA1 MET 239 H -0.56 0.68 0.37 -0.55 8.47 8.42 2dxnA1 MET 239 HA -0.46 0.33 1.15 -0.75 4.52 4.79 2dxnA1 MET 239 HB2 -1.97 -0.06 0.16 -0.04 2.15 0.23 2dxnA1 MET 239 HB3 -0.61 0.04 0.03 -0.04 2.03 1.45 2dxnA1 MET 239 HG2 -0.40 -0.06 -0.04 -0.04 2.63 2.08 2dxnA1 MET 239 HG3 -0.33 -0.01 -0.02 -0.04 2.56 2.15 2dxnA1 MET 239 HE3 -0.20 0.04 -0.12 -0.04 2.10 1.78 2dxnA1 HIS 240 H -0.31 0.67 0.31 -0.55 8.41 8.53 2dxnA1 HIS 240 HA -0.34 0.31 1.05 -0.75 4.63 4.89 2dxnA1 HIS 240 HB2 -0.27 -0.09 0.09 -0.04 3.26 2.95 2dxnA1 HIS 240 HB3 -1.04 0.03 -0.09 -0.04 3.20 2.06 2dxnA1 HIS 240 HD2 0.17 -0.04 -0.17 -0.04 6.97 6.89 2dxnA1 HIS 240 HE1 -1.20 0.00 -0.17 -0.04 7.75 6.34 2dxnA1 ARG 241 H -0.26 0.74 0.31 -0.55 8.46 8.69 2dxnA1 ARG 241 HA -0.27 0.47 1.15 -0.75 4.34 4.93 2dxnA1 ARG 241 HB2 0.05 -0.08 -0.08 -0.04 1.90 1.75 2dxnA1 ARG 241 HB3 0.02 -0.08 0.01 -0.04 1.80 1.70 2dxnA1 ARG 241 HG2 -0.07 0.18 -0.11 -0.04 1.67 1.63 2dxnA1 ARG 241 HG3 -0.07 0.07 0.08 -0.04 1.67 1.71 2dxnA1 ARG 241 HD2 -0.01 -0.08 -0.11 -0.04 3.22 2.98 2dxnA1 ARG 241 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.11 2dxnA1 GLN 242 H -0.23 0.62 0.28 -0.55 8.47 8.60 2dxnA1 GLN 242 HA -0.08 0.12 0.82 -0.75 4.36 4.46 2dxnA1 GLN 242 HB2 -0.10 -0.07 0.11 -0.04 2.15 2.05 2dxnA1 GLN 242 HB3 -0.05 0.08 0.21 -0.04 2.02 2.23 2dxnA1 GLN 242 HG2 0.07 -0.12 -0.01 -0.04 2.40 2.31 2dxnA1 GLN 242 HG3 0.04 0.08 -0.20 -0.04 2.39 2.27 2dxnA1 GLN 242 HE21 0.18 -0.04 -0.41 -0.04 6.97 6.66 2dxnA1 GLN 242 HE22 0.10 0.33 -0.31 -0.04 7.69 7.77 2dxnA1 VAL 243 H 0.02 0.96 0.18 -0.55 8.24 8.85 2dxnA1 VAL 243 HA 0.00 0.13 0.88 -0.75 4.13 4.39 2dxnA1 VAL 243 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 2dxnA1 VAL 243 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2dxnA1 VAL 243 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 2dxnA1 GLY 244 H 0.02 0.20 0.02 -0.55 8.43 8.12 2dxnA1 GLY 244 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2dxnA1 GLY 244 HA3 0.03 -0.01 0.61 -0.51 4.01 4.12 2dxnA1 GLU 245 H 0.04 0.12 0.23 -0.55 8.60 8.45 2dxnA1 GLU 245 HA 0.06 0.16 0.42 -0.75 4.29 4.18 2dxnA1 GLU 245 HB2 0.04 -0.07 0.12 -0.04 2.09 2.13 2dxnA1 GLU 245 HB3 0.04 0.02 0.00 -0.04 1.99 2.02 2dxnA1 GLU 245 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 2dxnA1 GLU 245 HG3 0.04 0.06 0.11 -0.04 2.34 2.51 2dxnA1 GLN 246 H 0.07 0.48 -0.25 -0.55 8.47 8.22 2dxnA1 GLN 246 HA 0.13 0.16 0.82 -0.75 4.36 4.72 2dxnA1 GLN 246 HB2 0.07 0.02 0.06 -0.04 2.15 2.27 2dxnA1 GLN 246 HB3 0.11 0.07 -0.10 -0.04 2.02 2.06 2dxnA1 GLN 246 HG2 0.05 -0.08 -0.01 -0.04 2.40 2.33 2dxnA1 GLN 246 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.37 2dxnA1 GLN 246 HE21 0.04 0.03 -0.07 -0.04 6.97 6.94 2dxnA1 GLN 246 HE22 0.04 -0.09 -0.11 -0.04 7.69 7.49 2dxnA1 TRP 247 H 0.32 0.21 0.11 -0.55 7.97 8.06 2dxnA1 TRP 247 HA 0.07 0.17 0.74 -0.75 4.62 4.85 2dxnA1 TRP 247 HB2 0.04 0.02 0.01 -0.04 3.23 3.26 2dxnA1 TRP 247 HB3 0.05 -0.00 0.13 -0.04 3.23 3.38 2dxnA1 TRP 247 HD1 0.22 -0.06 -0.47 -0.04 7.22 6.87 2dxnA1 TRP 247 HE1 0.16 -0.03 -0.21 -0.04 10.20 10.08 2dxnA1 TRP 247 HE3 0.04 0.01 -0.15 -0.04 7.59 7.45 2dxnA1 TRP 247 HZ2 -0.48 -0.03 -0.16 -0.04 7.44 6.73 2dxnA1 TRP 247 HZ3 0.06 0.04 -0.19 -0.04 7.13 7.00 2dxnA1 TRP 247 HH2 0.16 -0.02 -0.17 -0.04 7.19 7.11 2dxnA1 VAL 248 H -0.07 0.76 0.23 -0.55 8.24 8.61 2dxnA1 VAL 248 HA 0.26 0.20 1.04 -0.75 4.13 4.87 2dxnA1 VAL 248 HB 0.13 -0.01 0.05 -0.04 2.12 2.26 2dxnA1 VAL 248 HG13 0.08 0.03 -0.21 -0.04 0.97 0.82 2dxnA1 VAL 248 HG23 0.11 0.01 -0.15 -0.04 0.95 0.87 2dxnA1 SER 249 H 0.27 0.21 0.15 -0.55 8.46 8.54 2dxnA1 SER 249 HA 0.04 0.46 1.09 -0.75 4.49 5.33 2dxnA1 SER 249 HB2 0.31 -0.04 0.06 -0.04 3.95 4.25 2dxnA1 SER 249 HB3 0.12 -0.00 -0.07 -0.04 3.93 3.94 2dxnA1 TYR 250 H -0.30 0.61 0.32 -0.55 8.29 8.36 2dxnA1 TYR 250 HA 0.01 0.13 0.87 -0.75 4.56 4.81 2dxnA1 TYR 250 HB2 -0.00 0.03 0.02 -0.04 3.06 3.07 2dxnA1 TYR 250 HB3 0.00 0.02 -0.07 -0.04 2.98 2.88 2dxnA1 TYR 250 HD2 -0.01 0.03 -0.25 -0.04 7.15 6.88 2dxnA1 TYR 250 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.70 2dxnA1 GLN 251 H 0.10 0.13 0.13 -0.55 8.47 8.29 2dxnA1 GLN 251 HA -0.04 0.25 0.71 -0.75 4.36 4.52 2dxnA1 GLN 251 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2dxnA1 GLN 251 HB3 0.03 -0.04 0.15 -0.04 2.02 2.12 2dxnA1 GLN 251 HG2 -0.01 -0.07 -0.34 -0.04 2.40 1.95 2dxnA1 GLN 251 HG3 -0.01 0.11 -0.14 -0.04 2.39 2.31 2dxnA1 GLN 251 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2dxnA1 GLN 251 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2dxnA1 HIS 252 H 0.02 0.76 0.35 -0.55 8.41 9.00 2dxnA1 HIS 252 HA 0.04 0.10 0.83 -0.75 4.63 4.84 2dxnA1 HIS 252 HB2 -0.09 -0.00 -0.01 -0.04 3.26 3.12 2dxnA1 HIS 252 HB3 -0.08 -0.08 0.07 -0.04 3.20 3.07 2dxnA1 HIS 252 HD2 0.11 -0.04 -0.02 -0.04 6.97 6.97 2dxnA1 HIS 252 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 2dxnA1 SER 253 H -0.18 0.13 0.10 -0.55 8.46 7.96 2dxnA1 SER 253 HA -0.02 0.06 0.52 -0.75 4.49 4.30 2dxnA1 SER 253 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.86 2dxnA1 SER 253 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 2dxnA1 LEU 254 H 0.00 0.68 0.38 -0.55 8.37 8.88 2dxnA1 LEU 254 HA 0.03 0.22 0.84 -0.75 4.35 4.68 2dxnA1 LEU 254 HB2 -0.01 0.03 -0.19 -0.04 1.64 1.43 2dxnA1 LEU 254 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 2dxnA1 LEU 254 HG 0.08 0.03 -0.33 -0.04 1.64 1.38 2dxnA1 LEU 254 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2dxnA1 LEU 254 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2dxnA1 ALA 255 H 0.02 -0.03 0.00 -0.55 8.40 7.85 2dxnA1 ALA 255 HA -0.12 0.07 0.58 -0.75 4.34 4.11 2dxnA1 ALA 255 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2dxnA1 HIS 256 H 0.01 0.12 0.15 -0.55 8.41 8.16 2dxnA1 HIS 256 HA -0.23 0.22 0.84 -0.75 4.63 4.71 2dxnA1 HIS 256 HB2 -0.02 -0.06 0.11 -0.04 3.26 3.25 2dxnA1 HIS 256 HB3 -0.09 0.02 0.02 -0.04 3.20 3.11 2dxnA1 HIS 256 HD2 0.00 -0.06 0.00 -0.04 6.97 6.87 2dxnA1 HIS 256 HE1 -0.02 0.03 -0.09 -0.04 7.75 7.62 2dxnA1 TYR 257 H -0.52 0.34 0.11 -0.55 8.29 7.67 2dxnA1 TYR 257 HA 0.05 0.09 0.78 -0.75 4.56 4.73 2dxnA1 TYR 257 HB2 0.04 0.00 0.03 -0.04 3.06 3.09 2dxnA1 TYR 257 HB3 0.02 0.00 -0.28 -0.04 2.98 2.68 2dxnA1 TYR 257 HD2 -0.04 0.14 -0.54 -0.04 7.15 6.67 2dxnA1 TYR 257 HE2 -0.09 0.02 -0.18 -0.04 6.85 6.56 2dxnA1 ALA 258 H 0.24 0.07 0.13 -0.55 8.40 8.30 2dxnA1 ALA 258 HA -0.02 0.09 0.57 -0.75 4.34 4.23 2dxnA1 ALA 258 HB3 0.34 -0.01 0.09 -0.04 1.41 1.78 2dxnA1 GLY 259 H -0.51 0.13 0.17 -0.55 8.43 7.67 2dxnA1 GLY 259 HA2 -2.06 -0.03 0.13 -0.51 4.01 1.54 2dxnA1 GLY 259 HA3 -0.72 0.14 0.73 -0.51 4.01 3.65 2dxnA1 PRO 260 HA -0.33 0.01 0.40 -0.51 4.44 4.01 2dxnA1 PRO 260 HB2 -0.00 0.11 -0.01 -0.04 2.28 2.34 2dxnA1 PRO 260 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2dxnA1 PRO 260 HG2 -0.04 0.02 0.06 -0.04 2.03 2.02 2dxnA1 PRO 260 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2dxnA1 PRO 260 HD2 -0.17 0.03 0.23 -0.04 3.68 3.73 2dxnA1 PRO 260 HD3 -0.13 0.20 0.44 -0.04 3.65 4.13 2dxnA1 TRP 261 H 0.45 0.14 0.14 -0.55 7.97 8.15 2dxnA1 TRP 261 HA 0.03 0.19 0.71 -0.75 4.62 4.80 2dxnA1 TRP 261 HB2 0.04 0.01 -0.03 -0.04 3.23 3.21 2dxnA1 TRP 261 HB3 0.02 -0.01 0.14 -0.04 3.23 3.35 2dxnA1 TRP 261 HD1 0.02 0.01 0.01 -0.04 7.22 7.22 2dxnA1 TRP 261 HE1 0.02 0.01 -0.04 -0.04 10.20 10.14 2dxnA1 TRP 261 HE3 0.04 -0.01 0.01 -0.04 7.59 7.60 2dxnA1 TRP 261 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.36 2dxnA1 TRP 261 HZ3 0.05 0.07 -0.08 -0.04 7.13 7.13 2dxnA1 TRP 261 HH2 0.06 0.01 -0.21 -0.04 7.19 7.01 2dxnA1 LEU 262 H 0.23 0.14 0.12 -0.55 8.37 8.31 2dxnA1 LEU 262 HA 0.16 0.19 0.91 -0.75 4.35 4.85 2dxnA1 LEU 262 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 2dxnA1 LEU 262 HB3 0.09 0.08 -0.00 -0.04 1.64 1.77 2dxnA1 LEU 262 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 2dxnA1 LEU 262 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 2dxnA1 LEU 262 HD23 0.07 0.04 -0.07 -0.04 0.89 0.88 2dxnA1 TYR 263 H 0.23 0.17 0.13 -0.55 8.29 8.27 2dxnA1 TYR 263 HA 0.04 0.08 0.59 -0.75 4.56 4.51 2dxnA1 TYR 263 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 2dxnA1 TYR 263 HB3 0.03 0.00 0.14 -0.04 2.98 3.11 2dxnA1 TYR 263 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 2dxnA1 TYR 263 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 2dxnA1 ASP 264 H -0.44 0.25 0.15 -0.55 8.40 7.82 2dxnA1 ASP 264 HA -0.20 0.16 0.85 -0.75 4.63 4.69 2dxnA1 ASP 264 HB2 -0.08 0.14 -0.09 -0.04 2.71 2.64 2dxnA1 ASP 264 HB3 -0.15 -0.01 0.15 -0.04 2.70 2.64 2dxnA1 GLU 265 H -0.21 0.24 0.10 -0.55 8.60 8.18 2dxnA1 GLU 265 HA -0.25 0.11 0.36 -0.75 4.29 3.75 2dxnA1 GLU 265 HB2 -0.03 0.00 0.16 -0.04 2.09 2.18 2dxnA1 GLU 265 HB3 -0.04 0.04 0.02 -0.04 1.99 1.96 2dxnA1 GLU 265 HG2 0.12 0.01 0.05 -0.04 2.34 2.48 2dxnA1 GLU 265 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 2dxnA1 ASN 266 H -0.11 0.04 -0.22 -0.55 8.53 7.69 2dxnA1 ASN 266 HA -0.05 0.20 0.31 -0.75 4.76 4.46 2dxnA1 ASN 266 HB2 -0.05 -0.01 -0.05 -0.04 2.88 2.73 2dxnA1 ASN 266 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 2dxnA1 ASN 266 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2dxnA1 ASN 266 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 2dxnA1 ILE 267 H -0.13 0.01 -0.18 -0.55 8.25 7.41 2dxnA1 ILE 267 HA -0.07 0.08 0.49 -0.75 4.18 3.93 2dxnA1 ILE 267 HB -0.14 -0.00 0.13 -0.04 1.89 1.84 2dxnA1 ILE 267 HG12 -0.06 0.04 0.02 -0.04 1.49 1.45 2dxnA1 ILE 267 HG13 -0.07 -0.12 0.00 -0.04 1.21 0.98 2dxnA1 ILE 267 HG23 -0.09 0.02 -0.08 -0.04 0.93 0.74 2dxnA1 ILE 267 HD13 -0.05 0.00 0.02 -0.04 0.88 0.81 2dxnA1 SER 268 H -0.21 0.41 -0.21 -0.55 8.46 7.91 2dxnA1 SER 268 HA -0.06 -0.00 0.33 -0.75 4.49 4.01 2dxnA1 SER 268 HB2 -0.22 -0.10 0.04 -0.04 3.95 3.63 2dxnA1 SER 268 HB3 -0.10 0.14 0.09 -0.04 3.93 4.03 2dxnA1 CYS 269 H -0.05 0.23 -0.38 -0.55 8.50 7.75 2dxnA1 CYS 269 HA -0.02 0.18 0.80 -0.75 4.58 4.79 2dxnA1 CYS 269 HB2 -0.00 -0.03 0.13 -0.04 2.97 3.03 2dxnA1 CYS 269 HB3 -0.00 -0.00 0.06 -0.04 2.97 2.98 2dxnA1 PRO 270 HA -0.03 0.04 0.47 -0.51 4.44 4.41 2dxnA1 PRO 270 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2dxnA1 PRO 270 HB3 -0.03 -0.06 0.10 -0.04 2.02 1.99 2dxnA1 PRO 270 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.98 2dxnA1 PRO 270 HG3 -0.04 0.11 0.08 -0.04 2.03 2.14 2dxnA1 PRO 270 HD2 -0.02 0.03 0.12 -0.04 3.68 3.77 2dxnA1 PRO 270 HD3 -0.03 0.30 -0.28 -0.04 3.65 3.60 2dxnA1 THR 271 H -0.02 0.04 0.10 -0.55 8.28 7.85 2dxnA1 THR 271 HA -0.01 0.27 0.71 -0.75 4.39 4.60 2dxnA1 THR 271 HB -0.01 -0.01 0.08 -0.04 4.32 4.33 2dxnA1 THR 271 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12