============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 41.900 42.881 -19.096 -99.200 -91.000 TYR 14 0.840 38.895 23.455 -16.600 -99.200 -91.000 HIS 59 0.900 54.803 25.096 -30.475 -99.200 -91.000 TYR 66 0.840 49.558 38.137 -23.859 -99.200 -91.000 PHE 68 1.000 45.697 32.541 -11.707 -99.200 -91.000 PHE 69 1.000 44.586 40.325 -13.905 -99.200 -91.000 TYR 75 0.840 40.799 29.949 -9.293 -99.200 -91.000 TYR 76 0.840 38.279 37.558 -12.757 -99.200 -91.000 TYR 82 0.840 39.478 31.645 -28.555 -99.200 -91.000 PHE 88 1.000 31.774 20.076 -30.284 -99.200 -91.000 PHE 97 1.000 37.903 18.784 -40.162 -99.200 -91.000 TYR 115 0.840 57.013 25.080 -26.194 -99.200 -91.000 HIS 117 0.900 53.221 15.224 -24.018 -99.200 -91.000 HIS 119 0.900 58.859 23.510 -22.407 -99.200 -91.000 HIS 123 0.900 44.782 19.971 -22.544 -99.200 -91.000 PHE 146 1.000 48.723 25.874 -22.116 -99.200 -91.000 HIS 151 0.900 47.545 23.382 -10.995 -99.200 -91.000 PHE 152 1.000 41.368 25.057 -11.038 -99.200 -91.000 TYR 159 0.840 31.857 10.783 -27.289 -99.200 -91.000 TYR 160 0.840 37.110 13.986 -27.568 -99.200 -91.000 TYR 170 0.840 46.785 11.222 -15.327 -99.200 -91.000 TRP 177 1.040 43.060 6.875 -25.805 -99.200 -91.000 TRP6 177 1.020 43.296 4.559 -26.213 -99.200 -91.000 TYR 184 0.840 37.876 5.997 -35.389 -99.200 -91.000 TYR 190 0.840 32.386 6.546 -37.573 -99.200 -91.000 PHE 193 1.000 38.202 3.611 -28.251 -99.200 -91.000 PHE 210 1.000 41.398 1.477 -32.847 -99.200 -91.000 PHE 212 1.000 41.575 2.047 -38.397 -99.200 -91.000 TRP 217 1.040 37.446 4.574 -40.379 -99.200 -91.000 TRP6 217 1.020 39.415 5.788 -39.889 -99.200 -91.000 TYR 234 0.840 43.755 -0.890 -22.759 -99.200 -91.000 HIS 248 0.900 52.800 7.375 -38.974 -99.200 -91.000 TRP 250 1.040 47.942 10.478 -42.701 -99.200 -91.000 TRP6 250 1.020 47.030 12.084 -41.225 -99.200 -91.000 PHE 254 1.000 47.662 12.390 -47.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxnA1 LEU 19 HA -0.52 0.01 0.16 -0.75 4.35 3.25 3dxnA1 SER 20 H -0.11 0.15 0.11 -0.55 8.46 8.06 3dxnA1 SER 20 HA -0.04 0.23 0.73 -0.75 4.49 4.66 3dxnA1 SER 20 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 3dxnA1 SER 20 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 3dxnA1 ASP 21 H -0.12 0.10 -0.04 -0.55 8.40 7.79 3dxnA1 ASP 21 HA -0.08 0.15 0.48 -0.75 4.63 4.42 3dxnA1 ASP 21 HB2 -0.14 0.01 0.04 -0.04 2.71 2.58 3dxnA1 ASP 21 HB3 -0.10 0.03 0.01 -0.04 2.70 2.61 3dxnA1 ARG 22 H -0.21 0.05 -0.21 -0.55 8.46 7.54 3dxnA1 ARG 22 HA -0.28 0.11 0.43 -0.75 4.34 3.85 3dxnA1 ARG 22 HB2 -0.38 -0.02 0.00 -0.04 1.90 1.46 3dxnA1 ARG 22 HB3 -0.48 0.03 -0.02 -0.04 1.80 1.29 3dxnA1 ARG 22 HG2 -0.79 -0.01 -0.10 -0.04 1.67 0.73 3dxnA1 ARG 22 HG3 -1.25 -0.00 -0.19 -0.04 1.67 0.18 3dxnA1 ARG 22 HD2 -0.29 0.01 0.02 -0.04 3.22 2.92 3dxnA1 ARG 22 HD3 -0.26 -0.01 -0.03 -0.04 3.22 2.88 3dxnA1 TYR 23 H -0.06 0.14 -0.24 -0.55 8.29 7.57 3dxnA1 TYR 23 HA -0.04 0.30 0.99 -0.75 4.56 5.05 3dxnA1 TYR 23 HB2 -0.05 0.02 -0.08 -0.04 3.06 2.91 3dxnA1 TYR 23 HB3 -0.01 -0.01 -0.20 -0.04 2.98 2.71 3dxnA1 TYR 23 HD2 -0.06 0.07 -0.30 -0.04 7.15 6.81 3dxnA1 TYR 23 HE2 0.08 0.00 -0.17 -0.04 6.85 6.72 3dxnA1 GLN 24 H 0.11 0.69 0.25 -0.55 8.47 8.97 3dxnA1 GLN 24 HA 0.03 0.14 0.87 -0.75 4.36 4.64 3dxnA1 GLN 24 HB2 0.01 0.04 -0.03 -0.04 2.15 2.12 3dxnA1 GLN 24 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 3dxnA1 GLN 24 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 3dxnA1 GLN 24 HG3 0.02 0.06 -0.41 -0.04 2.39 2.02 3dxnA1 GLN 24 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 3dxnA1 GLN 24 HE22 0.01 0.36 0.00 -0.04 7.69 8.02 3dxnA1 ARG 25 H 0.02 0.15 0.11 -0.55 8.46 8.19 3dxnA1 ARG 25 HA 0.02 0.08 0.50 -0.75 4.34 4.18 3dxnA1 ARG 25 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 3dxnA1 ARG 25 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 3dxnA1 ARG 25 HG2 0.01 0.06 -0.54 -0.04 1.67 1.15 3dxnA1 ARG 25 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 3dxnA1 ARG 25 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 3dxnA1 ARG 25 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 3dxnA1 VAL 26 H 0.00 0.73 0.47 -0.55 8.24 8.89 3dxnA1 VAL 26 HA 0.00 0.15 0.90 -0.75 4.13 4.43 3dxnA1 VAL 26 HB -0.01 0.01 0.12 -0.04 2.12 2.19 3dxnA1 VAL 26 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 3dxnA1 VAL 26 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 3dxnA1 LYS 27 H -0.01 0.33 0.35 -0.55 8.42 8.54 3dxnA1 LYS 27 HA -0.00 0.10 0.56 -0.75 4.32 4.22 3dxnA1 LYS 27 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 3dxnA1 LYS 27 HB3 -0.01 0.12 -0.11 -0.04 1.79 1.75 3dxnA1 LYS 27 HG2 -0.03 -0.10 -0.04 -0.04 1.46 1.25 3dxnA1 LYS 27 HG3 -0.04 0.04 -0.25 -0.04 1.46 1.16 3dxnA1 LYS 27 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.58 3dxnA1 LYS 27 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 3dxnA1 LYS 27 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3dxnA1 LYS 27 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 3dxnA1 LYS 28 H -0.00 0.16 0.18 -0.55 8.42 8.20 3dxnA1 LYS 28 HA -0.00 0.09 0.90 -0.75 4.32 4.55 3dxnA1 LYS 28 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 3dxnA1 LYS 28 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 3dxnA1 LYS 28 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 3dxnA1 LYS 28 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 3dxnA1 LYS 28 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 3dxnA1 LYS 28 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3dxnA1 LYS 28 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 3dxnA1 LYS 28 HE3 0.02 0.01 -0.12 -0.04 2.99 2.86 3dxnA1 LEU 29 H -0.01 0.78 0.49 -0.55 8.37 9.08 3dxnA1 LEU 29 HA -0.05 0.19 0.91 -0.75 4.35 4.64 3dxnA1 LEU 29 HB2 -0.06 -0.01 -0.10 -0.04 1.64 1.43 3dxnA1 LEU 29 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.31 3dxnA1 LEU 29 HG -0.12 -0.11 -0.20 -0.04 1.64 1.16 3dxnA1 LEU 29 HD13 -0.46 0.00 -0.15 -0.04 0.93 0.28 3dxnA1 LEU 29 HD23 -0.23 0.03 -0.03 -0.04 0.89 0.62 3dxnA1 GLY 30 H 0.04 0.34 0.36 -0.55 8.43 8.63 3dxnA1 GLY 30 HA2 0.06 0.10 0.55 -0.51 4.01 4.20 3dxnA1 GLY 30 HA3 0.10 0.07 0.30 -0.51 4.01 3.98 3dxnA1 SER 31 H 0.03 0.11 0.10 -0.55 8.46 8.16 3dxnA1 SER 31 HA 0.03 0.32 0.64 -0.75 4.49 4.73 3dxnA1 TYR 34 HA -0.06 -0.03 0.20 -0.75 4.56 3.91 3dxnA1 TYR 34 HB2 -0.04 -0.02 -0.03 -0.04 3.06 2.93 3dxnA1 TYR 34 HB3 -0.10 -0.05 -0.15 -0.04 2.98 2.64 3dxnA1 TYR 34 HD2 -0.10 -0.01 -0.03 -0.04 7.15 6.97 3dxnA1 TYR 34 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.88 3dxnA1 GLY 35 H 0.09 0.32 -0.88 -0.55 8.43 7.41 3dxnA1 GLY 35 HA2 0.01 -0.04 0.31 -0.51 4.01 3.79 3dxnA1 GLY 35 HA3 0.02 0.26 0.57 -0.51 4.01 4.35 3dxnA1 GLU 36 H 0.02 0.30 0.28 -0.55 8.60 8.65 3dxnA1 GLU 36 HA 0.03 0.26 0.92 -0.75 4.29 4.75 3dxnA1 GLU 36 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3dxnA1 GLU 36 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 3dxnA1 GLU 36 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 3dxnA1 GLU 36 HG3 0.03 0.16 0.19 -0.04 2.34 2.67 3dxnA1 VAL 37 H 0.05 0.64 0.35 -0.55 8.24 8.73 3dxnA1 VAL 37 HA 0.06 0.34 1.05 -0.75 4.13 4.82 3dxnA1 VAL 37 HB 0.11 -0.16 0.07 -0.04 2.12 2.10 3dxnA1 VAL 37 HG13 0.17 0.01 -0.27 -0.04 0.97 0.84 3dxnA1 VAL 37 HG23 0.10 0.03 -0.25 -0.04 0.95 0.78 3dxnA1 LEU 38 H 0.03 0.73 0.33 -0.55 8.37 8.91 3dxnA1 LEU 38 HA -0.01 0.09 1.19 -0.75 4.35 4.88 3dxnA1 LEU 38 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 3dxnA1 LEU 38 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 3dxnA1 LEU 38 HG 0.03 -0.05 -0.26 -0.04 1.64 1.32 3dxnA1 LEU 38 HD13 0.04 0.00 -0.10 -0.04 0.93 0.82 3dxnA1 LEU 38 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 3dxnA1 LEU 39 H -0.04 0.69 0.37 -0.55 8.37 8.85 3dxnA1 LEU 39 HA -0.05 0.24 0.99 -0.75 4.35 4.77 3dxnA1 LEU 39 HB2 -0.10 0.03 0.09 -0.04 1.64 1.61 3dxnA1 LEU 39 HB3 -0.05 -0.06 0.25 -0.04 1.64 1.74 3dxnA1 LEU 39 HG -0.02 -0.05 -0.17 -0.04 1.64 1.35 3dxnA1 LEU 39 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.84 3dxnA1 LEU 39 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 3dxnA1 CYS 40 H -0.03 0.87 0.42 -0.55 8.50 9.21 3dxnA1 CYS 40 HA 0.02 0.23 1.07 -0.75 4.58 5.15 3dxnA1 CYS 40 HB2 -0.11 -0.01 -0.10 -0.04 2.97 2.70 3dxnA1 CYS 40 HB3 0.08 0.01 -0.20 -0.04 2.97 2.82 3dxnA1 LYS 41 H 0.06 0.67 0.30 -0.55 8.42 8.90 3dxnA1 LYS 41 HA 0.06 0.20 0.88 -0.75 4.32 4.71 3dxnA1 LYS 41 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 3dxnA1 LYS 41 HB3 0.03 0.14 -0.12 -0.04 1.79 1.80 3dxnA1 ASP 42 H 0.08 0.48 -0.01 -0.55 8.40 8.40 3dxnA1 ASP 42 HA -0.00 0.04 0.58 -0.75 4.63 4.49 3dxnA1 ASP 42 HB2 0.10 0.02 -0.01 -0.04 2.71 2.78 3dxnA1 ASP 42 HB3 0.00 0.04 -0.26 -0.04 2.70 2.44 3dxnA1 LYS 43 H -0.14 0.57 0.29 -0.55 8.42 8.59 3dxnA1 LYS 43 HA -0.04 0.03 0.21 -0.75 4.32 3.77 3dxnA1 LYS 43 HB2 -0.12 0.11 0.14 -0.04 1.87 1.96 3dxnA1 LYS 43 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.68 3dxnA1 LYS 43 HG2 -0.04 -0.04 -0.17 -0.04 1.46 1.16 3dxnA1 LYS 43 HG3 -0.07 0.12 -0.31 -0.04 1.46 1.16 3dxnA1 THR 45 HA -0.01 -0.09 0.23 -0.75 4.39 3.77 3dxnA1 GLY 46 H -0.01 0.02 0.04 -0.55 8.43 7.94 3dxnA1 GLY 46 HA2 -0.00 0.55 0.73 -0.51 4.01 4.77 3dxnA1 GLY 46 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 3dxnA1 ALA 47 H -0.00 0.06 -0.02 -0.55 8.40 7.89 3dxnA1 ALA 47 HA -0.00 0.07 0.50 -0.75 4.34 4.15 3dxnA1 ALA 47 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3dxnA1 GLU 48 H 0.00 0.08 0.21 -0.55 8.60 8.35 3dxnA1 GLU 48 HA 0.02 0.29 0.93 -0.75 4.29 4.78 3dxnA1 GLU 48 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 3dxnA1 GLU 48 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 3dxnA1 GLU 48 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 3dxnA1 GLU 48 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3dxnA1 ARG 49 H -0.00 0.82 0.42 -0.55 8.46 9.14 3dxnA1 ARG 49 HA 0.03 0.13 0.86 -0.75 4.34 4.60 3dxnA1 ARG 49 HB2 -0.12 -0.07 -0.09 -0.04 1.90 1.58 3dxnA1 ARG 49 HB3 -0.03 0.11 -0.03 -0.04 1.80 1.81 3dxnA1 ARG 49 HG2 -0.02 -0.05 -0.72 -0.04 1.67 0.84 3dxnA1 ARG 49 HG3 0.03 -0.05 -0.23 -0.04 1.67 1.38 3dxnA1 ARG 49 HD2 -0.04 0.03 -0.21 -0.04 3.22 2.96 3dxnA1 ARG 49 HD3 -0.12 0.04 -0.06 -0.04 3.22 3.04 3dxnA1 ALA 50 H 0.08 0.52 -0.13 -0.55 8.40 8.33 3dxnA1 ALA 50 HA -0.00 0.26 1.04 -0.75 4.34 4.89 3dxnA1 ALA 50 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 3dxnA1 ILE 51 H -0.01 0.72 0.30 -0.55 8.25 8.71 3dxnA1 ILE 51 HA 0.02 0.37 1.06 -0.75 4.18 4.88 3dxnA1 ILE 51 HB -0.03 -0.04 0.04 -0.04 1.89 1.81 3dxnA1 ILE 51 HG12 -0.23 -0.02 -0.22 -0.04 1.49 0.99 3dxnA1 ILE 51 HG13 -0.20 -0.03 -0.41 -0.04 1.21 0.54 3dxnA1 ILE 51 HG23 0.09 -0.01 -0.33 -0.04 0.93 0.64 3dxnA1 ILE 51 HD13 -0.74 0.00 -0.20 -0.04 0.88 -0.10 3dxnA1 LYS 52 H 0.06 0.59 0.31 -0.55 8.42 8.82 3dxnA1 LYS 52 HA 0.05 0.23 0.90 -0.75 4.32 4.74 3dxnA1 LYS 52 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 3dxnA1 LYS 52 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 3dxnA1 LYS 52 HG2 0.01 0.01 -0.40 -0.04 1.46 1.03 3dxnA1 LYS 52 HG3 0.04 0.03 -0.25 -0.04 1.46 1.24 3dxnA1 ILE 53 H 0.03 0.87 0.32 -0.55 8.25 8.92 3dxnA1 ILE 53 HA -0.08 0.26 0.93 -0.75 4.18 4.53 3dxnA1 ILE 53 HB 0.01 -0.12 0.18 -0.04 1.89 1.92 3dxnA1 ILE 53 HG12 0.07 0.14 -0.03 -0.04 1.49 1.63 3dxnA1 ILE 53 HG13 0.07 -0.05 -0.06 -0.04 1.21 1.14 3dxnA1 ILE 53 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 3dxnA1 ILE 53 HD13 0.26 0.00 -0.23 -0.04 0.88 0.86 3dxnA1 ILE 54 H -0.10 0.67 0.21 -0.55 8.25 8.48 3dxnA1 ILE 54 HA -0.02 0.26 0.83 -0.75 4.18 4.50 3dxnA1 ILE 54 HB 0.06 -0.10 0.09 -0.04 1.89 1.89 3dxnA1 ILE 54 HG12 -0.02 0.05 -0.33 -0.04 1.49 1.16 3dxnA1 ILE 54 HG13 -0.03 -0.05 -0.44 -0.04 1.21 0.65 3dxnA1 ILE 54 HG23 -0.17 0.05 -0.21 -0.04 0.93 0.56 3dxnA1 ILE 54 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.48 3dxnA1 LYS 55 H -0.04 0.30 0.18 -0.55 8.42 8.31 3dxnA1 LYS 55 HA -0.10 0.14 0.74 -0.75 4.32 4.34 3dxnA1 LYS 56 H -0.12 0.51 0.34 -0.55 8.42 8.60 3dxnA1 LYS 56 HA 0.04 0.07 0.39 -0.75 4.32 4.06 3dxnA1 LYS 56 HB2 -0.10 0.11 0.18 -0.04 1.87 2.02 3dxnA1 LYS 56 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.71 3dxnA1 LYS 56 HG2 -0.11 0.01 -0.05 -0.04 1.46 1.26 3dxnA1 LYS 56 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.32 3dxnA1 LYS 56 HD2 -0.86 -0.05 -0.20 -0.04 1.69 0.54 3dxnA1 LYS 56 HD3 -0.31 0.18 -0.48 -0.04 1.68 1.03 3dxnA1 LYS 56 HE2 -0.48 0.04 -0.27 -0.04 2.99 2.24 3dxnA1 LYS 56 HE3 -0.24 0.04 -0.22 -0.04 2.99 2.53 3dxnA1 SER 57 H -0.03 0.05 -0.12 -0.55 8.46 7.82 3dxnA1 SER 57 HA 0.01 0.13 0.44 -0.75 4.49 4.31 3dxnA1 SER 57 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.89 3dxnA1 SER 57 HB3 -0.00 0.03 0.05 -0.04 3.93 3.96 3dxnA1 SER 58 H -0.02 0.13 -0.34 -0.55 8.46 7.69 3dxnA1 SER 58 HA -0.01 0.05 0.46 -0.75 4.49 4.23 3dxnA1 VAL 59 H 0.00 0.28 -0.32 -0.55 8.24 7.65 3dxnA1 VAL 59 HA 0.01 0.16 0.98 -0.75 4.13 4.52 3dxnA1 VAL 59 HB 0.06 -0.04 -0.07 -0.04 2.12 2.03 3dxnA1 VAL 59 HG13 -0.08 -0.00 -0.12 -0.04 0.97 0.72 3dxnA1 VAL 59 HG23 -0.20 0.04 -0.06 -0.04 0.95 0.69 3dxnA1 THR 60 H 0.10 0.14 0.15 -0.55 8.28 8.12 3dxnA1 THR 60 HA 0.10 0.16 0.93 -0.75 4.39 4.83 3dxnA1 THR 61 H 0.15 0.13 0.14 -0.55 8.28 8.15 3dxnA1 THR 61 HA 0.22 0.21 0.58 -0.75 4.39 4.65 3dxnA1 THR 61 HB 0.25 -0.00 0.09 -0.04 4.32 4.62 3dxnA1 THR 61 HG23 0.10 -0.01 0.07 -0.04 1.22 1.34 3dxnA1 THR 62 H -0.03 0.67 0.34 -0.55 8.28 8.70 3dxnA1 THR 62 HA 0.00 0.16 0.86 -0.75 4.39 4.66 3dxnA1 SER 63 H -0.03 0.13 0.16 -0.55 8.46 8.17 3dxnA1 SER 63 HA -0.05 0.17 0.82 -0.75 4.49 4.68 3dxnA1 SER 63 HB2 -0.05 -0.17 0.17 -0.04 3.95 3.87 3dxnA1 SER 63 HB3 -0.18 0.24 0.00 -0.04 3.93 3.94 3dxnA1 ASN 64 H -0.01 0.10 0.16 -0.55 8.53 8.23 3dxnA1 ASN 64 HA 0.03 0.23 0.65 -0.75 4.76 4.91 3dxnA1 ASN 64 HB2 0.02 -0.08 0.20 -0.04 2.88 2.98 3dxnA1 ASN 64 HB3 0.01 0.12 0.12 -0.04 2.79 3.00 3dxnA1 ASN 64 HD21 -0.01 0.06 0.02 -0.04 7.03 7.07 3dxnA1 ASN 64 HD22 -0.01 0.09 0.07 -0.04 7.74 7.85 3dxnA1 SER 65 H 0.04 0.19 0.18 -0.55 8.46 8.33 3dxnA1 SER 65 HA 0.08 0.16 0.43 -0.75 4.49 4.41 3dxnA1 SER 65 HB2 0.08 0.05 0.08 -0.04 3.95 4.11 3dxnA1 SER 65 HB3 0.07 0.07 0.13 -0.04 3.93 4.15 3dxnA1 GLY 66 H 0.03 0.06 -0.15 -0.55 8.43 7.83 3dxnA1 GLY 66 HA2 0.03 0.17 0.57 -0.51 4.01 4.27 3dxnA1 GLY 66 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 3dxnA1 ALA 67 H 0.02 0.22 -0.36 -0.55 8.40 7.73 3dxnA1 ALA 67 HA 0.01 0.16 0.59 -0.75 4.34 4.35 3dxnA1 ALA 67 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 3dxnA1 LEU 68 H -0.02 0.22 -0.12 -0.55 8.37 7.91 3dxnA1 LEU 68 HA -0.57 0.14 0.47 -0.75 4.35 3.63 3dxnA1 LEU 68 HB2 -0.24 0.05 0.05 -0.04 1.64 1.47 3dxnA1 LEU 68 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 3dxnA1 LEU 68 HG -0.54 -0.01 -0.20 -0.04 1.64 0.84 3dxnA1 LEU 68 HD13 -0.84 0.00 -0.02 -0.04 0.93 0.03 3dxnA1 LEU 68 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 3dxnA1 LEU 69 H -0.06 0.19 -0.19 -0.55 8.37 7.76 3dxnA1 LEU 69 HA -0.18 0.09 0.41 -0.75 4.35 3.91 3dxnA1 ASP 70 H -0.05 0.17 -0.48 -0.55 8.40 7.49 3dxnA1 ASP 70 HA -0.03 0.08 0.51 -0.75 4.63 4.43 3dxnA1 GLU 71 H -0.09 0.34 -0.21 -0.55 8.60 8.09 3dxnA1 GLU 71 HA -0.04 0.07 0.53 -0.75 4.29 4.10 3dxnA1 GLU 71 HB2 -0.22 0.09 0.19 -0.04 2.09 2.12 3dxnA1 GLU 71 HB3 -0.08 -0.01 0.01 -0.04 1.99 1.87 3dxnA1 GLU 71 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 3dxnA1 GLU 71 HG3 0.32 0.01 0.02 -0.04 2.34 2.65 3dxnA1 VAL 72 H -0.26 0.50 -0.13 -0.55 8.24 7.80 3dxnA1 VAL 72 HA -0.22 0.02 0.41 -0.75 4.13 3.59 3dxnA1 VAL 72 HB -0.33 0.07 0.13 -0.04 2.12 1.95 3dxnA1 VAL 72 HG13 -0.13 0.00 -0.19 -0.04 0.97 0.61 3dxnA1 VAL 72 HG23 -1.04 0.03 -0.03 -0.04 0.95 -0.13 3dxnA1 ALA 73 H -0.09 0.36 -0.34 -0.55 8.40 7.78 3dxnA1 ALA 73 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3dxnA1 ALA 73 HB3 -0.03 0.05 0.09 -0.04 1.41 1.49 3dxnA1 VAL 74 H -0.05 0.26 -0.41 -0.55 8.24 7.49 3dxnA1 VAL 74 HA -0.03 0.07 0.63 -0.75 4.13 4.04 3dxnA1 VAL 74 HB -0.02 0.12 0.15 -0.04 2.12 2.33 3dxnA1 VAL 74 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3dxnA1 VAL 74 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 3dxnA1 LEU 75 H -0.04 0.55 0.03 -0.55 8.37 8.37 3dxnA1 LEU 75 HA 0.08 -0.01 0.36 -0.75 4.35 4.03 3dxnA1 LEU 75 HB2 -0.05 0.06 0.09 -0.04 1.64 1.70 3dxnA1 LEU 75 HB3 0.12 -0.04 0.02 -0.04 1.64 1.70 3dxnA1 LEU 75 HG -0.04 0.33 -0.08 -0.04 1.64 1.81 3dxnA1 LEU 75 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.58 3dxnA1 LEU 75 HD23 0.23 -0.04 -0.11 -0.04 0.89 0.93 3dxnA1 LYS 76 H -0.03 0.45 -0.29 -0.55 8.42 7.99 3dxnA1 LYS 76 HA -0.03 0.17 0.60 -0.75 4.32 4.31 3dxnA1 LYS 76 HB2 -0.02 0.04 0.04 -0.04 1.87 1.89 3dxnA1 LYS 76 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 3dxnA1 LYS 76 HG2 -0.02 0.11 -0.21 -0.04 1.46 1.30 3dxnA1 LYS 76 HG3 -0.03 0.02 -0.10 -0.04 1.46 1.31 3dxnA1 LYS 76 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.49 3dxnA1 LYS 76 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3dxnA1 LYS 76 HE2 0.01 0.12 -0.29 -0.04 2.99 2.78 3dxnA1 LYS 76 HE3 0.01 -0.08 -0.20 -0.04 2.99 2.67 3dxnA1 GLN 77 H -0.02 0.28 -0.43 -0.55 8.47 7.75 3dxnA1 GLN 77 HA -0.02 0.07 0.53 -0.75 4.36 4.18 3dxnA1 GLN 77 HB2 -0.05 0.16 0.14 -0.04 2.15 2.37 3dxnA1 GLN 77 HB3 -0.03 -0.10 0.07 -0.04 2.02 1.92 3dxnA1 GLN 77 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.30 3dxnA1 GLN 77 HG3 -0.02 0.17 0.08 -0.04 2.39 2.58 3dxnA1 GLN 77 HE21 -0.01 -0.13 -0.04 -0.04 6.97 6.74 3dxnA1 GLN 77 HE22 -0.02 0.43 0.03 -0.04 7.69 8.09 3dxnA1 LEU 78 H -0.02 0.20 -0.29 -0.55 8.37 7.72 3dxnA1 LEU 78 HA 0.04 -0.05 0.36 -0.75 4.35 3.95 3dxnA1 LEU 78 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 3dxnA1 LEU 78 HB3 0.05 -0.10 -0.08 -0.04 1.64 1.47 3dxnA1 LEU 78 HG -0.04 0.15 0.04 -0.04 1.64 1.76 3dxnA1 LEU 78 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 3dxnA1 LEU 78 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.53 3dxnA1 ASP 79 H 0.15 0.13 0.08 -0.55 8.40 8.22 3dxnA1 ASP 79 HA -0.07 0.14 0.81 -0.75 4.63 4.76 3dxnA1 ASP 79 HB2 -0.00 0.18 -0.15 -0.04 2.71 2.70 3dxnA1 ASP 79 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 3dxnA1 HIS 80 H -0.14 0.38 0.06 -0.55 8.41 8.17 3dxnA1 HIS 80 HA -0.35 0.18 0.68 -0.75 4.63 4.39 3dxnA1 HIS 80 HB2 -1.58 0.07 -0.26 -0.04 3.26 1.45 3dxnA1 HIS 80 HB3 -0.49 -0.05 -0.05 -0.04 3.20 2.57 3dxnA1 HIS 80 HD2 -0.38 0.06 0.05 -0.04 6.97 6.66 3dxnA1 HIS 80 HE1 -0.06 -0.01 -0.20 -0.04 7.75 7.43 3dxnA1 PRO 81 HA -0.11 0.10 0.43 -0.51 4.44 4.35 3dxnA1 PRO 81 HB2 -0.20 0.03 0.01 -0.04 2.28 2.08 3dxnA1 PRO 81 HB3 -0.12 0.04 0.11 -0.04 2.02 2.00 3dxnA1 PRO 81 HG2 -0.32 0.05 0.08 -0.04 2.03 1.80 3dxnA1 PRO 81 HG3 -0.21 0.06 0.08 -0.04 2.03 1.91 3dxnA1 PRO 81 HD2 -1.51 0.09 0.19 -0.04 3.68 2.41 3dxnA1 PRO 81 HD3 -0.48 0.19 0.17 -0.04 3.65 3.49 3dxnA1 ASN 82 H 0.27 0.04 -0.38 -0.55 8.53 7.91 3dxnA1 ASN 82 HA 0.03 0.44 0.93 -0.75 4.76 5.41 3dxnA1 ASN 82 HB2 0.20 -0.11 0.08 -0.04 2.88 3.02 3dxnA1 ASN 82 HB3 0.05 0.00 0.19 -0.04 2.79 2.99 3dxnA1 ASN 82 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.91 3dxnA1 ASN 82 HD22 0.02 0.55 0.10 -0.04 7.74 8.36 3dxnA1 ILE 83 H 0.02 0.56 -0.30 -0.55 8.25 7.99 3dxnA1 ILE 83 HA 0.02 0.05 0.91 -0.75 4.18 4.40 3dxnA1 ILE 83 HB -0.12 -0.04 -0.02 -0.04 1.89 1.67 3dxnA1 ILE 83 HG12 -0.28 -0.00 -0.02 -0.04 1.49 1.15 3dxnA1 ILE 83 HG13 -0.12 -0.04 -0.48 -0.04 1.21 0.53 3dxnA1 ILE 83 HG23 -0.35 0.03 -0.21 -0.04 0.93 0.36 3dxnA1 ILE 83 HD13 -0.21 0.06 -0.07 -0.04 0.88 0.62 3dxnA1 MET 84 H 0.20 0.54 0.10 -0.55 8.47 8.76 3dxnA1 MET 84 HA 0.07 -0.01 0.44 -0.75 4.52 4.26 3dxnA1 MET 84 HB2 0.18 -0.02 0.14 -0.04 2.15 2.41 3dxnA1 MET 84 HB3 0.06 0.02 -0.06 -0.04 2.03 2.02 3dxnA1 MET 84 HG2 0.03 0.00 -0.41 -0.04 2.63 2.21 3dxnA1 MET 84 HG3 -0.05 -0.08 -0.17 -0.04 2.56 2.22 3dxnA1 MET 84 HE3 0.09 0.00 -0.11 -0.04 2.10 2.04 3dxnA1 LYS 85 H 0.02 0.05 0.23 -0.55 8.42 8.17 3dxnA1 LYS 85 HA -0.05 0.22 0.60 -0.75 4.32 4.34 3dxnA1 LYS 85 HB2 -0.10 0.04 0.16 -0.04 1.87 1.92 3dxnA1 LYS 85 HB3 -0.21 -0.17 0.16 -0.04 1.79 1.53 3dxnA1 LYS 85 HG2 -0.59 -0.10 -0.05 -0.04 1.46 0.69 3dxnA1 LYS 85 HG3 -0.60 0.10 -0.21 -0.04 1.46 0.72 3dxnA1 LYS 85 HD2 -0.12 0.23 0.12 -0.04 1.69 1.87 3dxnA1 LYS 85 HD3 -0.11 -0.13 0.06 -0.04 1.68 1.45 3dxnA1 LYS 85 HE2 -0.14 -0.16 -0.00 -0.04 2.99 2.65 3dxnA1 LYS 85 HE3 -0.17 0.22 0.05 -0.04 2.99 3.06 3dxnA1 LEU 86 H -0.07 0.36 0.19 -0.55 8.37 8.31 3dxnA1 LEU 86 HA -0.04 0.09 0.91 -0.75 4.35 4.55 3dxnA1 LEU 86 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 3dxnA1 LEU 86 HB3 -0.02 0.10 -0.08 -0.04 1.64 1.60 3dxnA1 LEU 86 HG -0.00 0.02 -0.37 -0.04 1.64 1.24 3dxnA1 LEU 86 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 3dxnA1 LEU 86 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.60 3dxnA1 TYR 87 H 0.12 0.69 0.35 -0.55 8.29 8.90 3dxnA1 TYR 87 HA 0.03 0.18 0.79 -0.75 4.56 4.80 3dxnA1 TYR 87 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 3dxnA1 TYR 87 HB3 0.05 -0.05 -0.06 -0.04 2.98 2.88 3dxnA1 TYR 87 HD2 0.04 0.02 -0.21 -0.04 7.15 6.96 3dxnA1 TYR 87 HE2 0.04 -0.05 -0.08 -0.04 6.85 6.72 3dxnA1 GLU 88 H 0.10 0.34 0.30 -0.55 8.60 8.79 3dxnA1 GLU 88 HA -0.08 0.24 0.93 -0.75 4.29 4.62 3dxnA1 GLU 88 HB2 -0.11 -0.08 0.00 -0.04 2.09 1.86 3dxnA1 GLU 88 HB3 -0.90 -0.01 -0.03 -0.04 1.99 1.02 3dxnA1 GLU 88 HG2 0.15 -0.05 -0.40 -0.04 2.34 1.99 3dxnA1 GLU 88 HG3 0.26 -0.02 -0.11 -0.04 2.34 2.43 3dxnA1 PHE 89 H -0.24 0.24 0.10 -0.55 8.34 7.89 3dxnA1 PHE 89 HA -0.14 0.37 0.95 -0.75 4.62 5.04 3dxnA1 PHE 89 HB2 -0.09 0.04 -0.07 -0.04 3.15 2.99 3dxnA1 PHE 89 HB3 -0.09 -0.03 0.11 -0.04 3.06 3.01 3dxnA1 PHE 89 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.17 3dxnA1 PHE 89 HE2 0.03 -0.05 -0.11 -0.04 7.38 7.21 3dxnA1 PHE 89 HZ 0.14 -0.04 -0.08 -0.04 7.32 7.30 3dxnA1 PHE 90 H -0.19 0.57 0.29 -0.55 8.34 8.46 3dxnA1 PHE 90 HA -0.07 0.20 0.97 -0.75 4.62 4.96 3dxnA1 PHE 90 HB2 0.11 -0.05 0.02 -0.04 3.15 3.18 3dxnA1 PHE 90 HB3 -0.00 0.03 0.09 -0.04 3.06 3.13 3dxnA1 PHE 90 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 3dxnA1 PHE 90 HE2 0.17 0.02 -0.09 -0.04 7.38 7.44 3dxnA1 PHE 90 HZ 0.13 0.04 -0.09 -0.04 7.32 7.36 3dxnA1 GLU 91 H 0.14 0.26 0.24 -0.55 8.60 8.70 3dxnA1 GLU 91 HA -0.04 0.24 0.89 -0.75 4.29 4.62 3dxnA1 GLU 91 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 3dxnA1 GLU 91 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 3dxnA1 GLU 91 HG2 -0.14 0.08 0.18 -0.04 2.34 2.41 3dxnA1 GLU 91 HG3 -0.06 -0.00 -0.12 -0.04 2.34 2.13 3dxnA1 ASP 92 H -0.04 0.45 0.27 -0.55 8.40 8.53 3dxnA1 ASP 92 HA 0.02 0.18 0.36 -0.75 4.63 4.44 3dxnA1 ASP 92 HB2 0.03 -0.11 0.27 -0.04 2.71 2.86 3dxnA1 ASP 92 HB3 0.08 0.17 0.15 -0.04 2.70 3.05 3dxnA1 LYS 93 H -0.01 0.17 0.16 -0.55 8.42 8.20 3dxnA1 LYS 93 HA -0.04 0.15 0.48 -0.75 4.32 4.16 3dxnA1 ARG 94 H -0.05 -0.11 -0.42 -0.55 8.46 7.32 3dxnA1 ARG 94 HA -0.07 0.23 0.90 -0.75 4.34 4.65 3dxnA1 ARG 94 HB2 -0.02 -0.02 -0.07 -0.04 1.90 1.75 3dxnA1 ARG 94 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 3dxnA1 ARG 94 HG2 -0.04 -0.01 -0.12 -0.04 1.67 1.45 3dxnA1 ARG 94 HG3 -0.04 0.02 0.05 -0.04 1.67 1.66 3dxnA1 ARG 94 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 3dxnA1 ARG 94 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 3dxnA1 ASN 95 H -0.17 -0.01 0.07 -0.55 8.53 7.88 3dxnA1 ASN 95 HA -0.31 0.24 1.07 -0.75 4.76 5.01 3dxnA1 ASN 95 HB2 -0.70 -0.07 -0.12 -0.04 2.88 1.95 3dxnA1 ASN 95 HB3 -0.59 0.14 -0.10 -0.04 2.79 2.20 3dxnA1 ASN 95 HD21 -0.02 0.03 -0.14 -0.04 7.03 6.86 3dxnA1 ASN 95 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.58 3dxnA1 TYR 96 H -0.22 0.77 0.34 -0.55 8.29 8.64 3dxnA1 TYR 96 HA -0.28 0.22 0.95 -0.75 4.56 4.69 3dxnA1 TYR 96 HB2 -0.12 -0.05 0.13 -0.04 3.06 2.97 3dxnA1 TYR 96 HB3 0.01 0.04 -0.00 -0.04 2.98 2.98 3dxnA1 TYR 96 HD2 -0.06 0.05 -0.05 -0.04 7.15 7.05 3dxnA1 TYR 96 HE2 0.13 0.01 -0.08 -0.04 6.85 6.86 3dxnA1 TYR 97 H -0.09 0.66 0.21 -0.55 8.29 8.52 3dxnA1 TYR 97 HA 0.05 0.34 1.02 -0.75 4.56 5.22 3dxnA1 TYR 97 HB2 0.25 -0.14 0.09 -0.04 3.06 3.21 3dxnA1 TYR 97 HB3 0.19 0.03 -0.10 -0.04 2.98 3.07 3dxnA1 TYR 97 HD2 0.04 0.02 -0.30 -0.04 7.15 6.87 3dxnA1 TYR 97 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 3dxnA1 LEU 98 H 0.11 0.58 0.21 -0.55 8.37 8.73 3dxnA1 LEU 98 HA 0.13 0.29 1.08 -0.75 4.35 5.10 3dxnA1 LEU 98 HB2 0.04 -0.03 0.18 -0.04 1.64 1.79 3dxnA1 LEU 98 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 3dxnA1 LEU 98 HG 0.27 0.07 -0.03 -0.04 1.64 1.90 3dxnA1 LEU 98 HD13 0.16 -0.03 -0.26 -0.04 0.93 0.75 3dxnA1 LEU 98 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 3dxnA1 VAL 99 H 0.04 0.63 0.21 -0.55 8.24 8.58 3dxnA1 VAL 99 HA 0.02 0.13 0.74 -0.75 4.13 4.26 3dxnA1 VAL 99 HB 0.09 -0.16 0.20 -0.04 2.12 2.22 3dxnA1 VAL 99 HG13 0.03 0.02 -0.17 -0.04 0.97 0.80 3dxnA1 VAL 99 HG23 0.15 0.00 -0.18 -0.04 0.95 0.88 3dxnA1 MET 100 H 0.09 0.75 0.38 -0.55 8.47 9.13 3dxnA1 MET 100 HA 0.16 0.18 1.05 -0.75 4.52 5.16 3dxnA1 MET 100 HB2 0.12 0.08 0.13 -0.04 2.15 2.43 3dxnA1 MET 100 HB3 0.09 -0.02 0.16 -0.04 2.03 2.23 3dxnA1 MET 100 HG2 0.00 0.03 -0.16 -0.04 2.63 2.46 3dxnA1 MET 100 HG3 0.04 -0.08 -0.33 -0.04 2.56 2.15 3dxnA1 MET 100 HE3 -0.09 -0.02 -0.05 -0.04 2.10 1.89 3dxnA1 GLU 101 H 0.17 0.35 0.26 -0.55 8.60 8.83 3dxnA1 GLU 101 HA 0.33 0.09 0.67 -0.75 4.29 4.62 3dxnA1 GLU 101 HB2 0.19 0.02 0.17 -0.04 2.09 2.43 3dxnA1 GLU 101 HB3 0.28 0.01 0.18 -0.04 1.99 2.43 3dxnA1 GLU 101 HG2 0.09 -0.06 0.20 -0.04 2.34 2.54 3dxnA1 GLU 101 HG3 0.14 0.09 -0.15 -0.04 2.34 2.38 3dxnA1 VAL 102 H 0.12 0.15 0.19 -0.55 8.24 8.15 3dxnA1 VAL 102 HA 0.09 0.02 0.38 -0.75 4.13 3.87 3dxnA1 VAL 102 HB 0.04 0.10 -0.15 -0.04 2.12 2.06 3dxnA1 VAL 102 HG13 0.06 -0.01 0.00 -0.04 0.97 0.98 3dxnA1 VAL 102 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 3dxnA1 TYR 103 H -0.07 0.21 0.13 -0.55 8.29 8.02 3dxnA1 TYR 103 HA 0.04 0.23 0.49 -0.75 4.56 4.56 3dxnA1 TYR 103 HB2 0.04 0.19 -0.06 -0.04 3.06 3.19 3dxnA1 TYR 103 HB3 0.04 0.07 -0.11 -0.04 2.98 2.94 3dxnA1 TYR 103 HD2 0.04 0.09 -0.14 -0.04 7.15 7.10 3dxnA1 TYR 103 HE2 0.03 -0.03 -0.14 -0.04 6.85 6.67 3dxnA1 ARG 104 H 0.10 0.53 0.06 -0.55 8.46 8.60 3dxnA1 ARG 104 HA -0.08 0.19 0.87 -0.75 4.34 4.57 3dxnA1 ARG 104 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 3dxnA1 ARG 104 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 3dxnA1 ARG 104 HG2 -0.04 0.03 -0.15 -0.04 1.67 1.47 3dxnA1 ARG 104 HG3 0.00 -0.01 -0.24 -0.04 1.67 1.38 3dxnA1 ARG 104 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3dxnA1 ARG 104 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 3dxnA1 GLY 105 H 0.14 0.46 -0.17 -0.55 8.43 8.32 3dxnA1 GLY 105 HA2 0.06 0.10 0.38 -0.51 4.01 4.04 3dxnA1 GLY 105 HA3 0.09 0.09 0.07 -0.51 4.01 3.76 3dxnA1 GLY 106 H 0.15 0.07 -0.40 -0.55 8.43 7.72 3dxnA1 GLY 106 HA2 0.21 0.08 0.25 -0.51 4.01 4.04 3dxnA1 GLY 106 HA3 0.13 0.05 0.46 -0.51 4.01 4.14 3dxnA1 GLU 107 H 0.15 0.07 0.23 -0.55 8.60 8.50 3dxnA1 GLU 107 HA 0.08 0.28 0.94 -0.75 4.29 4.83 3dxnA1 GLU 107 HB2 0.17 -0.22 0.08 -0.04 2.09 2.08 3dxnA1 GLU 107 HB3 0.09 0.15 0.21 -0.04 1.99 2.40 3dxnA1 GLU 107 HG2 0.07 0.18 -0.06 -0.04 2.34 2.48 3dxnA1 GLU 107 HG3 0.16 -0.10 -0.09 -0.04 2.34 2.26 3dxnA1 LEU 108 H 0.06 0.84 0.38 -0.55 8.37 9.10 3dxnA1 LEU 108 HA 0.09 0.07 0.52 -0.75 4.35 4.27 3dxnA1 LEU 108 HB2 0.01 0.10 0.14 -0.04 1.64 1.84 3dxnA1 LEU 108 HB3 0.03 -0.02 0.21 -0.04 1.64 1.82 3dxnA1 LEU 108 HG -0.03 -0.04 -0.11 -0.04 1.64 1.41 3dxnA1 LEU 108 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 3dxnA1 LEU 108 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3dxnA1 PHE 109 H 0.22 0.26 -0.31 -0.55 8.34 7.96 3dxnA1 PHE 109 HA 0.06 0.09 0.35 -0.75 4.62 4.35 3dxnA1 PHE 109 HB2 0.03 -0.10 -0.18 -0.04 3.15 2.85 3dxnA1 PHE 109 HB3 0.05 0.01 -0.07 -0.04 3.06 3.00 3dxnA1 PHE 109 HD2 0.06 -0.03 -0.12 -0.04 7.28 7.15 3dxnA1 PHE 109 HE2 0.08 0.03 -0.03 -0.04 7.38 7.42 3dxnA1 PHE 109 HZ 0.08 0.03 -0.03 -0.04 7.32 7.36 3dxnA1 ASP 110 H 0.20 0.17 -0.37 -0.55 8.40 7.85 3dxnA1 ASP 110 HA 0.08 0.06 0.46 -0.75 4.63 4.47 3dxnA1 ASP 110 HB2 0.11 0.23 0.15 -0.04 2.71 3.16 3dxnA1 ASP 110 HB3 0.08 0.03 0.02 -0.04 2.70 2.79 3dxnA1 GLU 111 H 0.10 0.30 -0.13 -0.55 8.60 8.33 3dxnA1 GLU 111 HA 0.04 0.03 0.42 -0.75 4.29 4.03 3dxnA1 GLU 111 HB2 0.22 0.11 0.13 -0.04 2.09 2.52 3dxnA1 GLU 111 HB3 0.29 -0.02 -0.02 -0.04 1.99 2.20 3dxnA1 GLU 111 HG2 0.10 0.07 0.04 -0.04 2.34 2.50 3dxnA1 GLU 111 HG3 0.14 -0.01 -0.01 -0.04 2.34 2.42 3dxnA1 ILE 112 H 0.07 0.42 -0.27 -0.55 8.25 7.93 3dxnA1 ILE 112 HA 0.24 0.05 0.37 -0.75 4.18 4.10 3dxnA1 ILE 112 HB -0.15 0.07 0.09 -0.04 1.89 1.85 3dxnA1 ILE 112 HG12 0.23 0.02 -0.12 -0.04 1.49 1.59 3dxnA1 ILE 112 HG13 0.12 0.12 -0.07 -0.04 1.21 1.34 3dxnA1 ILE 112 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.74 3dxnA1 ILE 112 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 3dxnA1 ILE 113 H -0.15 0.35 -0.16 -0.55 8.25 7.75 3dxnA1 ILE 113 HA -0.11 0.06 0.50 -0.75 4.18 3.88 3dxnA1 ILE 113 HB -0.06 0.12 0.17 -0.04 1.89 2.08 3dxnA1 ILE 113 HG12 -0.21 -0.03 0.04 -0.04 1.49 1.25 3dxnA1 ILE 113 HG13 -0.44 0.17 0.12 -0.04 1.21 1.02 3dxnA1 ILE 113 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3dxnA1 ILE 113 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 3dxnA1 LEU 114 H -0.05 0.35 -0.18 -0.55 8.37 7.95 3dxnA1 LEU 114 HA -0.05 0.02 0.38 -0.75 4.35 3.95 3dxnA1 LEU 114 HB2 -0.05 0.03 0.15 -0.04 1.64 1.73 3dxnA1 LEU 114 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 3dxnA1 LEU 114 HG -0.01 0.10 0.04 -0.04 1.64 1.73 3dxnA1 LEU 114 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 3dxnA1 LEU 114 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 3dxnA1 ARG 115 H -0.16 0.58 -0.08 -0.55 8.46 8.25 3dxnA1 ARG 115 HA -0.20 0.08 0.66 -0.75 4.34 4.13 3dxnA1 ARG 115 HB2 -0.77 0.08 -0.03 -0.04 1.90 1.14 3dxnA1 ARG 115 HB3 -0.62 0.08 -0.01 -0.04 1.80 1.20 3dxnA1 ARG 115 HG2 -0.26 -0.02 -0.03 -0.04 1.67 1.32 3dxnA1 ARG 115 HG3 -0.26 -0.01 -0.03 -0.04 1.67 1.33 3dxnA1 ARG 115 HD2 -0.23 -0.05 -0.03 -0.04 3.22 2.88 3dxnA1 ARG 115 HD3 -0.86 -0.01 -0.07 -0.04 3.22 2.23 3dxnA1 GLN 116 H -0.12 0.39 -0.23 -0.55 8.47 7.97 3dxnA1 GLN 116 HA -0.05 0.12 0.43 -0.75 4.36 4.10 3dxnA1 GLN 116 HB2 -0.08 0.11 0.24 -0.04 2.15 2.39 3dxnA1 GLN 116 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 3dxnA1 GLN 116 HG2 -0.05 0.08 -0.01 -0.04 2.40 2.38 3dxnA1 GLN 116 HG3 -0.07 0.05 -0.37 -0.04 2.39 1.97 3dxnA1 GLN 116 HE21 -0.02 -0.09 0.00 -0.04 6.97 6.82 3dxnA1 GLN 116 HE22 -0.03 0.06 0.01 -0.04 7.69 7.70 3dxnA1 LYS 117 H -0.13 0.57 0.08 -0.55 8.42 8.38 3dxnA1 LYS 117 HA 0.05 0.16 0.45 -0.75 4.32 4.22 3dxnA1 LYS 117 HB2 -0.12 0.11 -0.23 -0.04 1.87 1.59 3dxnA1 LYS 117 HB3 -0.10 0.06 -0.42 -0.04 1.79 1.29 3dxnA1 LYS 117 HG2 -0.09 -0.05 -0.05 -0.04 1.46 1.23 3dxnA1 LYS 117 HG3 -0.11 -0.06 -0.19 -0.04 1.46 1.06 3dxnA1 LYS 117 HD2 -0.11 -0.13 -0.05 -0.04 1.69 1.37 3dxnA1 LYS 117 HD3 -0.18 0.19 -0.04 -0.04 1.68 1.62 3dxnA1 LYS 117 HE2 -0.13 0.24 -0.04 -0.04 2.99 3.01 3dxnA1 LYS 117 HE3 -0.08 -0.08 -0.02 -0.04 2.99 2.77 3dxnA1 PHE 118 H 0.20 0.85 0.25 -0.55 8.34 9.08 3dxnA1 PHE 118 HA -0.06 0.10 0.79 -0.75 4.62 4.69 3dxnA1 PHE 118 HB2 -0.06 0.11 0.03 -0.04 3.15 3.19 3dxnA1 PHE 118 HB3 -0.04 -0.12 -0.03 -0.04 3.06 2.83 3dxnA1 PHE 118 HD2 -0.05 0.02 -0.13 -0.04 7.28 7.08 3dxnA1 PHE 118 HE2 -0.03 -0.01 -0.18 -0.04 7.38 7.12 3dxnA1 PHE 118 HZ -0.02 -0.09 -0.34 -0.04 7.32 6.83 3dxnA1 SER 119 H 0.03 0.09 0.17 -0.55 8.46 8.21 3dxnA1 SER 119 HA -0.03 0.20 0.65 -0.75 4.49 4.56 3dxnA1 SER 119 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 3dxnA1 SER 119 HB3 -0.02 0.15 0.16 -0.04 3.93 4.19 3dxnA1 GLU 120 H -0.08 0.21 0.20 -0.55 8.60 8.38 3dxnA1 GLU 120 HA 0.02 0.14 0.39 -0.75 4.29 4.08 3dxnA1 GLU 120 HB2 -0.53 0.02 0.16 -0.04 2.09 1.70 3dxnA1 GLU 120 HB3 -0.90 -0.02 0.09 -0.04 1.99 1.12 3dxnA1 GLU 120 HG2 -0.05 0.10 0.08 -0.04 2.34 2.43 3dxnA1 GLU 120 HG3 -0.09 0.08 0.15 -0.04 2.34 2.45 3dxnA1 VAL 121 H -0.08 0.09 -0.12 -0.55 8.24 7.58 3dxnA1 VAL 121 HA -0.04 0.13 0.58 -0.75 4.13 4.04 3dxnA1 VAL 121 HB 0.18 0.02 0.12 -0.04 2.12 2.40 3dxnA1 VAL 121 HG13 0.03 -0.00 0.03 -0.04 0.97 0.99 3dxnA1 VAL 121 HG23 0.04 0.08 0.01 -0.04 0.95 1.04 3dxnA1 ASP 122 H 0.01 0.06 -0.18 -0.55 8.40 7.74 3dxnA1 ASP 122 HA 0.03 0.12 0.42 -0.75 4.63 4.44 3dxnA1 ASP 122 HB2 0.15 -0.01 0.11 -0.04 2.71 2.92 3dxnA1 ASP 122 HB3 0.22 0.06 -0.01 -0.04 2.70 2.93 3dxnA1 ALA 123 H 0.05 0.55 -0.21 -0.55 8.40 8.24 3dxnA1 ALA 123 HA -0.07 0.05 0.45 -0.75 4.34 4.02 3dxnA1 ALA 123 HB3 0.16 0.03 -0.05 -0.04 1.41 1.51 3dxnA1 ALA 124 H -0.20 0.49 -0.23 -0.55 8.40 7.92 3dxnA1 ALA 124 HA -0.24 -0.02 0.40 -0.75 4.34 3.73 3dxnA1 ALA 124 HB3 -0.92 0.04 0.07 -0.04 1.41 0.56 3dxnA1 VAL 125 H -0.09 0.44 -0.24 -0.55 8.24 7.81 3dxnA1 VAL 125 HA -0.05 0.05 0.46 -0.75 4.13 3.84 3dxnA1 VAL 125 HB -0.01 0.06 0.15 -0.04 2.12 2.27 3dxnA1 VAL 125 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.81 3dxnA1 VAL 125 HG23 -0.03 0.06 0.05 -0.04 0.95 0.99 3dxnA1 ILE 126 H -0.03 0.48 -0.20 -0.55 8.25 7.95 3dxnA1 ILE 126 HA -0.02 0.04 0.49 -0.75 4.18 3.93 3dxnA1 ILE 126 HB -0.10 0.12 0.18 -0.04 1.89 2.04 3dxnA1 ILE 126 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 3dxnA1 ILE 126 HG13 -0.01 0.05 0.04 -0.04 1.21 1.25 3dxnA1 ILE 126 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.59 3dxnA1 ILE 126 HD13 -0.18 -0.01 -0.08 -0.04 0.88 0.56 3dxnA1 MET 127 H 0.02 0.74 -0.05 -0.55 8.47 8.64 3dxnA1 MET 127 HA 0.02 -0.04 0.32 -0.75 4.52 4.06 3dxnA1 MET 127 HB2 0.23 0.08 0.09 -0.04 2.15 2.51 3dxnA1 MET 127 HB3 0.16 -0.05 -0.04 -0.04 2.03 2.05 3dxnA1 MET 127 HG2 0.08 0.16 0.01 -0.04 2.63 2.85 3dxnA1 MET 127 HG3 0.14 -0.04 -0.05 -0.04 2.56 2.57 3dxnA1 MET 127 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.02 3dxnA1 LYS 128 H 0.01 0.68 -0.21 -0.55 8.42 8.34 3dxnA1 LYS 128 HA 0.04 0.00 0.48 -0.75 4.32 4.08 3dxnA1 LYS 128 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 3dxnA1 LYS 128 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 3dxnA1 LYS 128 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 3dxnA1 LYS 128 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 3dxnA1 LYS 128 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.60 3dxnA1 LYS 128 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3dxnA1 LYS 128 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3dxnA1 LYS 128 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3dxnA1 GLN 129 H 0.01 0.42 -0.28 -0.55 8.47 8.07 3dxnA1 GLN 129 HA 0.03 0.01 0.50 -0.75 4.36 4.16 3dxnA1 GLN 129 HB2 0.00 0.15 0.23 -0.04 2.15 2.49 3dxnA1 GLN 129 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3dxnA1 GLN 129 HG2 0.01 -0.06 0.06 -0.04 2.40 2.36 3dxnA1 GLN 129 HG3 0.00 0.28 0.15 -0.04 2.39 2.78 3dxnA1 GLN 129 HE21 0.01 0.08 -0.03 -0.04 6.97 6.98 3dxnA1 GLN 129 HE22 -0.00 0.23 -0.09 -0.04 7.69 7.78 3dxnA1 VAL 130 H 0.00 0.59 0.03 -0.55 8.24 8.31 3dxnA1 VAL 130 HA -0.02 0.03 0.42 -0.75 4.13 3.81 3dxnA1 VAL 130 HB -0.01 0.08 0.10 -0.04 2.12 2.25 3dxnA1 VAL 130 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 3dxnA1 VAL 130 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.90 3dxnA1 LEU 131 H 0.01 0.75 -0.20 -0.55 8.37 8.38 3dxnA1 LEU 131 HA -0.03 -0.06 0.48 -0.75 4.35 3.98 3dxnA1 LEU 131 HB2 0.04 0.18 0.11 -0.04 1.64 1.92 3dxnA1 LEU 131 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 3dxnA1 LEU 131 HG 0.03 0.02 -0.01 -0.04 1.64 1.64 3dxnA1 LEU 131 HD13 0.08 -0.02 -0.29 -0.04 0.93 0.66 3dxnA1 LEU 131 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3dxnA1 SER 132 H 0.02 0.56 -0.17 -0.55 8.46 8.32 3dxnA1 SER 132 HA 0.03 0.00 0.53 -0.75 4.49 4.30 3dxnA1 SER 132 HB2 0.14 0.08 0.20 -0.04 3.95 4.32 3dxnA1 SER 132 HB3 0.23 -0.08 0.04 -0.04 3.93 4.08 3dxnA1 GLY 133 H -0.02 0.65 -0.07 -0.55 8.43 8.44 3dxnA1 GLY 133 HA2 -0.50 -0.01 0.39 -0.51 4.01 3.38 3dxnA1 GLY 133 HA3 -0.11 0.19 0.26 -0.51 4.01 3.84 3dxnA1 THR 134 H -0.10 0.57 -0.11 -0.55 8.28 8.09 3dxnA1 THR 134 HA -0.16 -0.00 0.45 -0.75 4.39 3.92 3dxnA1 THR 134 HB -0.15 0.06 0.13 -0.04 4.32 4.32 3dxnA1 THR 134 HG23 -0.40 -0.05 -0.06 -0.04 1.22 0.67 3dxnA1 THR 135 H -0.12 0.69 -0.18 -0.55 8.28 8.11 3dxnA1 THR 135 HA -0.11 -0.13 0.42 -0.75 4.39 3.81 3dxnA1 THR 135 HB -0.02 0.20 0.14 -0.04 4.32 4.60 3dxnA1 THR 135 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 3dxnA1 TYR 136 H -0.08 0.49 -0.26 -0.55 8.29 7.89 3dxnA1 TYR 136 HA -0.07 0.02 0.42 -0.75 4.56 4.17 3dxnA1 TYR 136 HB2 -0.45 0.05 0.11 -0.04 3.06 2.73 3dxnA1 TYR 136 HB3 -0.48 0.11 0.12 -0.04 2.98 2.69 3dxnA1 TYR 136 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 3dxnA1 TYR 136 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 3dxnA1 LEU 137 H -0.03 0.50 -0.17 -0.55 8.37 8.13 3dxnA1 LEU 137 HA 0.02 0.06 0.42 -0.75 4.35 4.09 3dxnA1 LEU 137 HB2 -0.01 0.07 0.21 -0.04 1.64 1.86 3dxnA1 LEU 137 HB3 0.08 0.00 -0.02 -0.04 1.64 1.67 3dxnA1 LEU 137 HG -0.12 0.21 0.02 -0.04 1.64 1.70 3dxnA1 LEU 137 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.77 3dxnA1 LEU 137 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.34 3dxnA1 HIS 138 H 0.03 0.56 -0.09 -0.55 8.41 8.36 3dxnA1 HIS 138 HA -0.02 0.01 0.46 -0.75 4.63 4.33 3dxnA1 HIS 138 HB2 -0.03 0.13 0.18 -0.04 3.26 3.51 3dxnA1 HIS 138 HB3 -0.02 -0.10 0.09 -0.04 3.20 3.13 3dxnA1 HIS 138 HD2 0.03 0.30 0.08 -0.04 6.97 7.33 3dxnA1 HIS 138 HE1 0.05 0.03 0.07 -0.04 7.75 7.85 3dxnA1 LYS 139 H -0.12 0.40 -0.39 -0.55 8.42 7.76 3dxnA1 LYS 139 HA -0.17 0.01 0.54 -0.75 4.32 3.93 3dxnA1 LYS 139 HB2 -0.49 0.22 0.15 -0.04 1.87 1.71 3dxnA1 LYS 139 HB3 -0.52 -0.04 0.12 -0.04 1.79 1.31 3dxnA1 LYS 139 HG2 -0.13 -0.07 0.06 -0.04 1.46 1.28 3dxnA1 LYS 139 HG3 -0.09 0.07 0.05 -0.04 1.46 1.44 3dxnA1 LYS 139 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.51 3dxnA1 LYS 139 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.53 3dxnA1 LYS 139 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3dxnA1 LYS 139 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 3dxnA1 HIS 140 H -0.11 0.33 -0.56 -0.55 8.41 7.53 3dxnA1 HIS 140 HA -0.09 0.16 0.79 -0.75 4.63 4.73 3dxnA1 HIS 140 HB2 -0.14 0.04 0.07 -0.04 3.26 3.18 3dxnA1 HIS 140 HB3 -0.10 -0.03 0.14 -0.04 3.20 3.16 3dxnA1 HIS 140 HD2 -0.13 -0.02 -0.01 -0.04 6.97 6.76 3dxnA1 HIS 140 HE1 -1.87 -0.06 -0.03 -0.04 7.75 5.75 3dxnA1 ASN 141 H -0.04 0.31 -0.21 -0.55 8.53 8.04 3dxnA1 ASN 141 HA -0.04 -0.00 0.29 -0.75 4.76 4.26 3dxnA1 ASN 141 HB2 -0.02 0.10 -0.23 -0.04 2.88 2.69 3dxnA1 ASN 141 HB3 -0.03 -0.04 0.24 -0.04 2.79 2.92 3dxnA1 ASN 141 HD21 -0.04 -0.03 0.00 -0.04 7.03 6.92 3dxnA1 ASN 141 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.68 3dxnA1 ILE 142 H 0.05 0.49 -0.16 -0.55 8.25 8.08 3dxnA1 ILE 142 HA 0.05 0.14 0.88 -0.75 4.18 4.49 3dxnA1 ILE 142 HB 0.07 0.03 0.04 -0.04 1.89 1.99 3dxnA1 ILE 142 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.40 3dxnA1 ILE 142 HG13 0.05 0.19 -0.36 -0.04 1.21 1.05 3dxnA1 ILE 142 HG23 0.13 -0.04 -0.21 -0.04 0.93 0.77 3dxnA1 ILE 142 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 3dxnA1 VAL 143 H 0.06 0.27 0.04 -0.55 8.24 8.06 3dxnA1 VAL 143 HA 0.18 0.14 0.87 -0.75 4.13 4.57 3dxnA1 VAL 143 HB 0.10 -0.07 -0.01 -0.04 2.12 2.10 3dxnA1 VAL 143 HG13 -0.07 0.02 -0.26 -0.04 0.97 0.62 3dxnA1 VAL 143 HG23 0.16 0.02 -0.21 -0.04 0.95 0.87 3dxnA1 HIS 144 H 0.31 0.15 0.10 -0.55 8.41 8.42 3dxnA1 HIS 144 HA 0.15 0.04 0.56 -0.75 4.63 4.63 3dxnA1 HIS 144 HB2 0.13 0.10 0.06 -0.04 3.26 3.51 3dxnA1 HIS 144 HB3 0.11 -0.08 0.08 -0.04 3.20 3.27 3dxnA1 HIS 144 HD2 0.20 0.01 -0.14 -0.04 6.97 6.99 3dxnA1 HIS 144 HE1 0.07 0.16 -0.21 -0.04 7.75 7.73 3dxnA1 ARG 145 H 0.22 0.05 -0.02 -0.55 8.46 8.17 3dxnA1 ARG 145 HA 0.06 -0.00 0.27 -0.75 4.34 3.92 3dxnA1 ARG 145 HB2 0.10 -0.03 -0.38 -0.04 1.90 1.55 3dxnA1 ARG 145 HB3 0.06 0.19 0.08 -0.04 1.80 2.09 3dxnA1 ARG 145 HG2 -0.30 -0.08 0.07 -0.04 1.67 1.32 3dxnA1 ARG 145 HG3 -0.53 0.03 -0.06 -0.04 1.67 1.07 3dxnA1 ARG 145 HD2 -0.05 0.01 -0.17 -0.04 3.22 2.97 3dxnA1 ARG 145 HD3 -0.26 -0.02 -0.02 -0.04 3.22 2.88 3dxnA1 ASP 146 H 0.60 0.19 -0.88 -0.55 8.40 7.77 3dxnA1 ASP 146 HA 0.12 0.00 0.78 -0.75 4.63 4.77 3dxnA1 ASP 146 HB2 0.34 0.00 0.04 -0.04 2.71 3.05 3dxnA1 ASP 146 HB3 0.18 0.00 0.11 -0.04 2.70 2.95 3dxnA1 LEU 147 H 0.02 0.04 -0.32 -0.55 8.37 7.57 3dxnA1 LEU 147 HA -0.46 0.08 0.44 -0.75 4.35 3.66 3dxnA1 LEU 147 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 3dxnA1 LEU 147 HB3 -0.13 0.08 -0.14 -0.04 1.64 1.41 3dxnA1 LEU 147 HG -0.40 -0.17 -0.03 -0.04 1.64 0.99 3dxnA1 LEU 147 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3dxnA1 LEU 147 HD23 -0.32 0.04 -0.04 -0.04 0.89 0.52 3dxnA1 LYS 148 H -0.21 0.26 0.22 -0.55 8.42 8.13 3dxnA1 LYS 148 HA -0.64 0.18 0.46 -0.75 4.32 3.57 3dxnA1 LYS 148 HB2 -0.81 0.03 0.11 -0.04 1.87 1.16 3dxnA1 LYS 148 HB3 -0.55 0.17 -0.19 -0.04 1.79 1.17 3dxnA1 LYS 148 HG2 -0.10 0.22 -0.08 -0.04 1.46 1.46 3dxnA1 LYS 148 HG3 -0.14 -0.34 -0.13 -0.04 1.46 0.81 3dxnA1 LYS 148 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 3dxnA1 LYS 148 HD3 -0.05 0.11 -0.07 -0.04 1.68 1.64 3dxnA1 LYS 148 HE2 0.06 -0.02 -0.14 -0.04 2.99 2.86 3dxnA1 LYS 148 HE3 0.02 0.02 -0.14 -0.04 2.99 2.85 3dxnA1 PRO 149 HA -0.03 0.10 0.40 -0.51 4.44 4.41 3dxnA1 PRO 149 HB2 0.32 0.00 0.01 -0.04 2.28 2.57 3dxnA1 PRO 149 HB3 0.10 0.04 -0.12 -0.04 2.02 2.00 3dxnA1 PRO 149 HG2 0.21 0.13 0.02 -0.04 2.03 2.35 3dxnA1 PRO 149 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 3dxnA1 PRO 149 HD2 -0.33 0.16 0.17 -0.04 3.68 3.65 3dxnA1 PRO 149 HD3 -0.55 0.19 0.16 -0.04 3.65 3.41 3dxnA1 GLU 150 H -0.04 0.21 -0.22 -0.55 8.60 8.00 3dxnA1 GLU 150 HA 0.03 -0.03 0.47 -0.75 4.29 4.01 3dxnA1 GLU 150 HB2 -0.08 0.05 -0.02 -0.04 2.09 2.00 3dxnA1 GLU 150 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.93 3dxnA1 GLU 150 HG2 -0.33 0.06 0.01 -0.04 2.34 2.03 3dxnA1 GLU 150 HG3 -0.43 -0.09 0.02 -0.04 2.34 1.80 3dxnA1 ASN 151 H -0.06 0.34 -0.32 -0.55 8.53 7.95 3dxnA1 ASN 151 HA 0.00 0.15 0.64 -0.75 4.76 4.80 3dxnA1 ASN 151 HB2 -0.07 -0.09 0.17 -0.04 2.88 2.84 3dxnA1 ASN 151 HB3 0.08 0.08 0.22 -0.04 2.79 3.12 3dxnA1 ASN 151 HD21 0.21 -0.04 -0.01 -0.04 7.03 7.15 3dxnA1 ASN 151 HD22 0.13 0.20 0.07 -0.04 7.74 8.11 3dxnA1 LEU 152 H -0.02 0.33 -0.42 -0.55 8.37 7.71 3dxnA1 LEU 152 HA -0.03 0.17 0.83 -0.75 4.35 4.58 3dxnA1 LEU 152 HB2 -0.02 -0.05 0.21 -0.04 1.64 1.73 3dxnA1 LEU 152 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.57 3dxnA1 LEU 152 HG -0.08 0.08 -0.25 -0.04 1.64 1.35 3dxnA1 LEU 152 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.63 3dxnA1 LEU 152 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 3dxnA1 LEU 153 H -0.06 0.69 0.19 -0.55 8.37 8.64 3dxnA1 LEU 153 HA -0.04 0.15 0.73 -0.75 4.35 4.44 3dxnA1 LEU 153 HB2 -0.25 0.01 -0.01 -0.04 1.64 1.34 3dxnA1 LEU 153 HB3 -0.50 0.06 -0.06 -0.04 1.64 1.11 3dxnA1 LEU 153 HG -0.21 0.03 -0.17 -0.04 1.64 1.25 3dxnA1 LEU 153 HD13 -0.98 -0.01 -0.13 -0.04 0.93 -0.24 3dxnA1 LEU 153 HD23 -0.20 -0.01 -0.23 -0.04 0.89 0.41 3dxnA1 LEU 154 H 0.10 0.74 0.11 -0.55 8.37 8.77 3dxnA1 LEU 154 HA 0.05 0.27 0.87 -0.75 4.35 4.79 3dxnA1 LEU 154 HB2 0.10 0.09 -0.18 -0.04 1.64 1.61 3dxnA1 LEU 154 HB3 0.08 0.00 -0.01 -0.04 1.64 1.67 3dxnA1 LEU 154 HG 0.06 -0.07 -0.30 -0.04 1.64 1.29 3dxnA1 LEU 154 HD13 0.08 0.04 -0.08 -0.04 0.93 0.93 3dxnA1 LEU 154 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.74 3dxnA1 GLU 155 H 0.06 0.61 0.20 -0.55 8.60 8.93 3dxnA1 GLU 155 HA 0.13 0.10 0.43 -0.75 4.29 4.20 3dxnA1 GLU 155 HB2 0.05 0.17 0.17 -0.04 2.09 2.45 3dxnA1 GLU 155 HB3 0.05 -0.18 0.18 -0.04 1.99 2.00 3dxnA1 GLU 155 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.21 3dxnA1 GLU 155 HG3 0.07 0.11 0.07 -0.04 2.34 2.55 3dxnA1 SER 156 H 0.06 0.18 -0.04 -0.55 8.46 8.11 3dxnA1 SER 156 HA 0.05 0.09 0.49 -0.75 4.49 4.36 3dxnA1 SER 156 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 3dxnA1 SER 156 HB3 0.04 0.15 -0.15 -0.04 3.93 3.93 3dxnA1 LYS 157 H 0.03 0.21 -0.04 -0.55 8.42 8.07 3dxnA1 LYS 157 HA 0.04 0.20 0.75 -0.75 4.32 4.55 3dxnA1 LYS 157 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 3dxnA1 LYS 157 HB3 0.02 0.04 0.15 -0.04 1.79 1.97 3dxnA1 LYS 157 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 3dxnA1 LYS 157 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.23 3dxnA1 LYS 157 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 3dxnA1 LYS 157 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3dxnA1 LYS 157 HE2 0.01 0.18 0.05 -0.04 2.99 3.20 3dxnA1 LYS 157 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 3dxnA1 SER 158 H 0.03 0.17 -0.37 -0.55 8.46 7.75 3dxnA1 SER 158 HA 0.02 0.23 0.53 -0.75 4.49 4.51 3dxnA1 ASP 160 HA 0.01 -0.02 0.23 -0.75 4.63 4.10 3dxnA1 ALA 161 H 0.02 0.02 0.34 -0.55 8.40 8.24 3dxnA1 ALA 161 HA 0.02 0.02 0.42 -0.75 4.34 4.05 3dxnA1 ALA 161 HB3 0.04 -0.10 0.08 -0.04 1.41 1.38 3dxnA1 LEU 162 H 0.02 0.05 0.22 -0.55 8.37 8.12 3dxnA1 LEU 162 HA 0.01 0.11 0.54 -0.75 4.35 4.25 3dxnA1 LEU 162 HB2 0.02 -0.10 0.15 -0.04 1.64 1.66 3dxnA1 LEU 162 HB3 0.01 0.21 -0.00 -0.04 1.64 1.81 3dxnA1 LEU 162 HG 0.00 -0.00 0.09 -0.04 1.64 1.69 3dxnA1 LEU 162 HD13 -0.01 0.03 0.06 -0.04 0.93 0.96 3dxnA1 LEU 162 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3dxnA1 ILE 163 H 0.01 0.13 0.19 -0.55 8.25 8.04 3dxnA1 ILE 163 HA 0.01 0.28 0.77 -0.75 4.18 4.48 3dxnA1 ILE 163 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 3dxnA1 ILE 163 HG12 0.01 0.05 -0.03 -0.04 1.49 1.48 3dxnA1 ILE 163 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 3dxnA1 ILE 163 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 3dxnA1 ILE 163 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 3dxnA1 LYS 164 H -0.01 0.73 0.23 -0.55 8.42 8.83 3dxnA1 LYS 164 HA 0.02 0.17 0.64 -0.75 4.32 4.40 3dxnA1 LYS 164 HB2 -0.01 -0.02 -0.10 -0.04 1.87 1.70 3dxnA1 LYS 164 HB3 0.03 -0.05 -0.35 -0.04 1.79 1.38 3dxnA1 LYS 164 HG2 0.02 0.13 -0.24 -0.04 1.46 1.33 3dxnA1 LYS 164 HG3 0.02 -0.05 -0.56 -0.04 1.46 0.82 3dxnA1 LYS 164 HD2 0.05 -0.03 -0.15 -0.04 1.69 1.51 3dxnA1 LYS 164 HD3 0.04 -0.02 -0.20 -0.04 1.68 1.45 3dxnA1 LYS 164 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.84 3dxnA1 LYS 164 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.94 3dxnA1 ILE 165 H 0.04 0.71 0.19 -0.55 8.25 8.65 3dxnA1 ILE 165 HA 0.05 0.18 0.70 -0.75 4.18 4.36 3dxnA1 ILE 165 HB 0.07 -0.02 0.20 -0.04 1.89 2.11 3dxnA1 ILE 165 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 3dxnA1 ILE 165 HG13 0.01 0.15 0.11 -0.04 1.21 1.43 3dxnA1 ILE 165 HG23 0.24 -0.03 -0.08 -0.04 0.93 1.02 3dxnA1 ILE 165 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 3dxnA1 VAL 166 H 0.11 0.65 0.41 -0.55 8.24 8.86 3dxnA1 VAL 166 HA 0.08 0.15 0.88 -0.75 4.13 4.48 3dxnA1 VAL 166 HB -0.07 0.05 -0.10 -0.04 2.12 1.95 3dxnA1 VAL 166 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 3dxnA1 VAL 166 HG23 -0.10 -0.01 0.02 -0.04 0.95 0.82 3dxnA1 ASP 167 H -0.33 0.21 0.11 -0.55 8.40 7.84 3dxnA1 ASP 167 HA -0.34 0.07 0.27 -0.75 4.63 3.87 3dxnA1 ASP 167 HB2 0.13 0.20 -0.08 -0.04 2.71 2.92 3dxnA1 ASP 167 HB3 -0.04 -0.05 0.15 -0.04 2.70 2.72 3dxnA1 PHE 168 H -0.41 0.08 -0.41 -0.55 8.34 7.06 3dxnA1 PHE 168 HA -0.55 0.00 0.55 -0.75 4.62 3.87 3dxnA1 PHE 168 HB2 -0.01 0.01 -0.10 -0.04 3.15 3.00 3dxnA1 PHE 168 HB3 0.09 -0.00 -0.07 -0.04 3.06 3.03 3dxnA1 PHE 168 HD2 0.02 -0.02 -0.32 -0.04 7.28 6.91 3dxnA1 PHE 168 HE2 -0.02 0.11 0.05 -0.04 7.38 7.48 3dxnA1 PHE 168 HZ -0.03 0.36 0.02 -0.04 7.32 7.63 3dxnA1 GLY 169 H 0.02 0.18 0.10 -0.55 8.43 8.19 3dxnA1 GLY 169 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 3dxnA1 GLY 169 HA3 0.04 0.16 0.34 -0.51 4.01 4.04 3dxnA1 LEU 170 H -0.14 0.23 -0.41 -0.55 8.37 7.51 3dxnA1 LEU 170 HA -0.05 0.18 0.75 -0.75 4.35 4.47 3dxnA1 LEU 170 HB2 -0.23 0.19 0.03 -0.04 1.64 1.59 3dxnA1 LEU 170 HB3 -0.20 -0.02 -0.01 -0.04 1.64 1.37 3dxnA1 LEU 170 HG -0.32 0.09 -0.28 -0.04 1.64 1.09 3dxnA1 LEU 170 HD13 -0.65 -0.00 -0.05 -0.04 0.93 0.18 3dxnA1 LEU 170 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.61 3dxnA1 SER 171 H 0.00 0.11 0.09 -0.55 8.46 8.12 3dxnA1 SER 171 HA 0.14 0.27 0.45 -0.75 4.49 4.60 3dxnA1 SER 171 HB2 0.07 0.00 0.07 -0.04 3.95 4.05 3dxnA1 SER 171 HB3 0.09 0.04 0.17 -0.04 3.93 4.18 3dxnA1 ALA 172 H -0.01 0.04 -0.57 -0.55 8.40 7.32 3dxnA1 ALA 172 HA -0.11 0.17 0.56 -0.75 4.34 4.20 3dxnA1 ALA 172 HB3 -0.22 0.02 -0.00 -0.04 1.41 1.16 3dxnA1 HIS 173 H -0.10 0.30 -0.46 -0.55 8.41 7.61 3dxnA1 HIS 173 HA -0.28 0.10 0.85 -0.75 4.63 4.55 3dxnA1 HIS 173 HB2 -0.89 0.10 0.01 -0.04 3.26 2.45 3dxnA1 HIS 173 HB3 -0.87 -0.08 -0.01 -0.04 3.20 2.20 3dxnA1 HIS 173 HD2 -0.23 -0.12 -0.15 -0.04 6.97 6.43 3dxnA1 HIS 173 HE1 -0.14 0.00 -0.02 -0.04 7.75 7.55 3dxnA1 PHE 174 H 0.00 0.55 0.11 -0.55 8.34 8.45 3dxnA1 PHE 174 HA 0.08 0.37 0.77 -0.75 4.62 5.10 3dxnA1 PHE 174 HB2 0.36 0.01 0.03 -0.04 3.15 3.51 3dxnA1 PHE 174 HB3 0.17 -0.00 0.01 -0.04 3.06 3.20 3dxnA1 PHE 174 HD2 -0.00 0.04 -0.15 -0.04 7.28 7.12 3dxnA1 PHE 174 HE2 -0.19 -0.01 -0.10 -0.04 7.38 7.04 3dxnA1 PHE 174 HZ -0.95 -0.03 -0.10 -0.04 7.32 6.21 3dxnA1 GLU 182 HA -0.02 -0.02 0.22 -0.75 4.29 3.71 3dxnA1 ARG 183 H -0.02 0.30 0.10 -0.55 8.46 8.29 3dxnA1 ARG 183 HA -0.01 0.02 0.51 -0.75 4.34 4.10 3dxnA1 ARG 183 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 3dxnA1 ARG 183 HB3 0.00 0.01 0.17 -0.04 1.80 1.95 3dxnA1 ARG 183 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 3dxnA1 ARG 183 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 3dxnA1 ARG 183 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 3dxnA1 ARG 183 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 3dxnA1 LEU 184 H -0.01 0.17 -0.72 -0.55 8.37 7.27 3dxnA1 LEU 184 HA 0.01 0.17 0.61 -0.75 4.35 4.38 3dxnA1 LEU 184 HB2 -0.02 0.03 -0.04 -0.04 1.64 1.57 3dxnA1 LEU 184 HB3 -0.05 -0.00 0.10 -0.04 1.64 1.65 3dxnA1 LEU 184 HG -0.03 -0.01 -0.10 -0.04 1.64 1.45 3dxnA1 LEU 184 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 3dxnA1 LEU 184 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 3dxnA1 GLY 185 H 0.05 0.18 -0.64 -0.55 8.43 7.47 3dxnA1 GLY 185 HA2 0.05 -0.04 0.28 -0.51 4.01 3.80 3dxnA1 GLY 185 HA3 0.30 0.10 0.34 -0.51 4.01 4.24 3dxnA1 THR 186 H 0.05 0.30 -0.06 -0.55 8.28 8.03 3dxnA1 THR 186 HA 0.30 0.20 0.65 -0.75 4.39 4.79 3dxnA1 THR 186 HB 0.06 0.04 -0.06 -0.04 4.32 4.31 3dxnA1 THR 186 HG23 0.01 0.06 -0.04 -0.04 1.22 1.20 3dxnA1 ALA 187 H -0.05 0.05 -0.08 -0.55 8.40 7.78 3dxnA1 ALA 187 HA -0.03 0.11 0.39 -0.75 4.34 4.07 3dxnA1 ALA 187 HB3 -0.16 0.01 0.03 -0.04 1.41 1.24 3dxnA1 TYR 188 H -0.13 0.07 -0.39 -0.55 8.29 7.29 3dxnA1 TYR 188 HA -0.05 0.17 0.36 -0.75 4.56 4.28 3dxnA1 TYR 188 HB2 -0.85 0.08 0.01 -0.04 3.06 2.25 3dxnA1 TYR 188 HB3 -0.63 0.00 -0.03 -0.04 2.98 2.28 3dxnA1 TYR 188 HD2 -0.01 0.23 0.05 -0.04 7.15 7.38 3dxnA1 TYR 188 HE2 0.06 -0.06 0.02 -0.04 6.85 6.83 3dxnA1 TYR 189 H 0.20 0.18 -0.43 -0.55 8.29 7.68 3dxnA1 TYR 189 HA 0.23 0.15 0.47 -0.75 4.56 4.66 3dxnA1 TYR 189 HB2 0.12 0.04 -0.01 -0.04 3.06 3.16 3dxnA1 TYR 189 HB3 0.12 0.03 0.16 -0.04 2.98 3.25 3dxnA1 TYR 189 HD2 0.12 0.03 -0.00 -0.04 7.15 7.26 3dxnA1 TYR 189 HE2 0.14 0.13 0.01 -0.04 6.85 7.09 3dxnA1 ILE 190 H 0.15 0.17 -0.27 -0.55 8.25 7.75 3dxnA1 ILE 190 HA 0.06 0.00 0.45 -0.75 4.18 3.93 3dxnA1 ILE 190 HB 0.02 0.10 0.08 -0.04 1.89 2.06 3dxnA1 ILE 190 HG12 -0.10 -0.04 -0.07 -0.04 1.49 1.24 3dxnA1 ILE 190 HG13 -0.15 -0.02 0.05 -0.04 1.21 1.05 3dxnA1 ILE 190 HG23 -0.07 0.06 -0.09 -0.04 0.93 0.78 3dxnA1 ILE 190 HD13 -0.06 0.01 0.02 -0.04 0.88 0.80 3dxnA1 ALA 191 H -0.15 0.04 0.23 -0.55 8.40 7.98 3dxnA1 ALA 191 HA -1.57 0.29 0.66 -0.75 4.34 2.97 3dxnA1 ALA 191 HB3 -0.36 -0.01 0.21 -0.04 1.41 1.22 3dxnA1 PRO 192 HA -0.38 0.08 0.33 -0.51 4.44 3.96 3dxnA1 PRO 192 HB2 -0.92 -0.01 0.01 -0.04 2.28 1.32 3dxnA1 PRO 192 HB3 -0.44 0.10 0.05 -0.04 2.02 1.70 3dxnA1 PRO 192 HG2 -1.42 0.07 0.08 -0.04 2.03 0.72 3dxnA1 PRO 192 HG3 -0.76 0.26 0.02 -0.04 2.03 1.51 3dxnA1 PRO 192 HD2 -1.74 0.07 0.21 -0.04 3.68 2.18 3dxnA1 PRO 192 HD3 -2.45 0.26 0.24 -0.04 3.65 1.66 3dxnA1 GLU 193 H -0.45 0.11 -0.31 -0.55 8.60 7.41 3dxnA1 GLU 193 HA -0.16 0.15 0.42 -0.75 4.29 3.95 3dxnA1 GLU 193 HB2 -0.08 -0.12 -0.06 -0.04 2.09 1.78 3dxnA1 GLU 193 HB3 -0.06 0.36 0.05 -0.04 1.99 2.29 3dxnA1 GLU 193 HG2 -0.13 -0.01 0.08 -0.04 2.34 2.25 3dxnA1 GLU 193 HG3 -0.29 0.06 0.04 -0.04 2.34 2.11 3dxnA1 VAL 194 H -0.24 0.27 -0.22 -0.55 8.24 7.50 3dxnA1 VAL 194 HA -0.11 0.01 0.39 -0.75 4.13 3.66 3dxnA1 VAL 194 HB -0.24 0.18 0.07 -0.04 2.12 2.09 3dxnA1 VAL 194 HG13 -0.37 0.02 -0.04 -0.04 0.97 0.54 3dxnA1 VAL 194 HG23 -0.50 -0.03 0.07 -0.04 0.95 0.45 3dxnA1 LEU 195 H -0.17 0.25 -0.34 -0.55 8.37 7.57 3dxnA1 LEU 195 HA -0.08 0.07 0.50 -0.75 4.35 4.09 3dxnA1 LEU 195 HB2 -0.12 0.21 0.05 -0.04 1.64 1.74 3dxnA1 LEU 195 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 3dxnA1 LEU 195 HG -0.17 0.04 -0.07 -0.04 1.64 1.40 3dxnA1 LEU 195 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.71 3dxnA1 LEU 195 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 3dxnA1 ARG 196 H -0.09 0.20 -0.32 -0.55 8.46 7.70 3dxnA1 ARG 196 HA -0.03 0.11 0.62 -0.75 4.34 4.28 3dxnA1 ARG 196 HB2 -0.06 0.00 0.12 -0.04 1.90 1.93 3dxnA1 ARG 196 HB3 -0.03 -0.04 0.13 -0.04 1.80 1.82 3dxnA1 ARG 196 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.56 3dxnA1 ARG 196 HG3 -0.08 0.23 0.04 -0.04 1.67 1.81 3dxnA1 ARG 196 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 3dxnA1 ARG 196 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3dxnA1 LYS 197 H -0.00 0.17 -0.76 -0.55 8.42 7.27 3dxnA1 LYS 197 HA 0.10 0.04 0.27 -0.75 4.32 3.98 3dxnA1 LYS 198 H 0.07 0.48 -0.25 -0.55 8.42 8.17 3dxnA1 LYS 198 HA -0.06 0.10 0.61 -0.75 4.32 4.22 3dxnA1 TYR 199 H -0.26 0.26 0.03 -0.55 8.29 7.77 3dxnA1 TYR 199 HA -0.07 0.14 0.88 -0.75 4.56 4.76 3dxnA1 TYR 199 HB2 -0.06 -0.07 0.05 -0.04 3.06 2.94 3dxnA1 TYR 199 HB3 -0.09 -0.05 -0.38 -0.04 2.98 2.42 3dxnA1 TYR 199 HD2 -0.04 0.01 -0.15 -0.04 7.15 6.92 3dxnA1 TYR 199 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 3dxnA1 ASP 200 H 0.07 0.02 0.09 -0.55 8.40 8.04 3dxnA1 ASP 200 HA -0.09 0.28 0.56 -0.75 4.63 4.63 3dxnA1 ASP 200 HB2 -0.07 -0.11 0.24 -0.04 2.71 2.73 3dxnA1 ASP 200 HB3 -0.08 0.19 0.03 -0.04 2.70 2.80 3dxnA1 GLU 201 H -0.10 0.26 0.16 -0.55 8.60 8.37 3dxnA1 GLU 201 HA -0.15 0.07 0.48 -0.75 4.29 3.94 3dxnA1 GLU 201 HB2 -1.53 0.04 0.14 -0.04 2.09 0.70 3dxnA1 GLU 201 HB3 -0.38 0.09 0.11 -0.04 1.99 1.77 3dxnA1 GLU 201 HG2 -0.13 -0.01 -0.20 -0.04 2.34 1.96 3dxnA1 GLU 201 HG3 -0.26 0.06 0.03 -0.04 2.34 2.13 3dxnA1 LYS 202 H -0.00 0.10 -0.18 -0.55 8.42 7.78 3dxnA1 LYS 202 HA 0.11 0.09 0.41 -0.75 4.32 4.18 3dxnA1 LYS 202 HB2 0.04 -0.09 0.05 -0.04 1.87 1.82 3dxnA1 LYS 202 HB3 0.08 0.15 0.11 -0.04 1.79 2.08 3dxnA1 LYS 202 HG2 0.02 -0.19 0.04 -0.04 1.46 1.29 3dxnA1 LYS 202 HG3 0.03 0.23 0.01 -0.04 1.46 1.69 3dxnA1 LYS 202 HD2 0.08 0.23 -0.12 -0.04 1.69 1.84 3dxnA1 LYS 202 HD3 0.08 -0.21 -0.05 -0.04 1.68 1.46 3dxnA1 LYS 202 HE2 0.06 -0.16 -0.13 -0.04 2.99 2.72 3dxnA1 LYS 202 HE3 0.03 -0.14 -0.01 -0.04 2.99 2.83 3dxnA1 CYS 203 H 0.08 0.23 -0.37 -0.55 8.50 7.90 3dxnA1 CYS 203 HA 0.06 0.12 0.56 -0.75 4.58 4.57 3dxnA1 CYS 203 HB2 -0.07 -0.01 0.17 -0.04 2.97 3.02 3dxnA1 CYS 203 HB3 0.03 -0.05 0.13 -0.04 2.97 3.04 3dxnA1 ASP 204 H 0.17 0.39 -0.18 -0.55 8.40 8.23 3dxnA1 ASP 204 HA 0.14 0.04 0.58 -0.75 4.63 4.64 3dxnA1 ASP 204 HB2 0.38 0.26 0.21 -0.04 2.71 3.53 3dxnA1 ASP 204 HB3 0.15 0.03 0.05 -0.04 2.70 2.89 3dxnA1 VAL 205 H 0.19 0.20 -0.16 -0.55 8.24 7.92 3dxnA1 VAL 205 HA 0.08 -0.00 0.44 -0.75 4.13 3.90 3dxnA1 VAL 205 HB 0.15 0.21 0.17 -0.04 2.12 2.60 3dxnA1 VAL 205 HG13 0.07 0.08 -0.07 -0.04 0.97 1.01 3dxnA1 VAL 205 HG23 0.14 -0.00 0.01 -0.04 0.95 1.06 3dxnA1 TRP 206 H 0.30 0.28 -0.10 -0.55 7.97 7.90 3dxnA1 TRP 206 HA 0.01 0.32 0.49 -0.75 4.62 4.68 3dxnA1 TRP 206 HB2 -0.02 0.04 0.17 -0.04 3.23 3.39 3dxnA1 TRP 206 HB3 -0.00 0.02 0.20 -0.04 3.23 3.41 3dxnA1 TRP 206 HD1 0.02 0.17 -0.53 -0.04 7.22 6.84 3dxnA1 TRP 206 HE1 -0.03 0.13 -0.18 -0.04 10.20 10.08 3dxnA1 TRP 206 HE3 -0.03 0.10 -0.04 -0.04 7.59 7.58 3dxnA1 TRP 206 HZ2 -0.59 0.02 0.00 -0.04 7.44 6.83 3dxnA1 TRP 206 HZ3 0.06 -0.02 -0.63 -0.04 7.13 6.49 3dxnA1 TRP 206 HH2 0.11 0.06 0.01 -0.04 7.19 7.33 3dxnA1 SER 207 H 0.30 0.35 -0.10 -0.55 8.46 8.47 3dxnA1 SER 207 HA 0.29 0.18 0.49 -0.75 4.49 4.70 3dxnA1 SER 207 HB2 0.11 -0.06 0.16 -0.04 3.95 4.12 3dxnA1 SER 207 HB3 0.12 0.13 0.07 -0.04 3.93 4.20 3dxnA1 CYS 208 H 0.07 0.51 -0.26 -0.55 8.50 8.27 3dxnA1 CYS 208 HA 0.01 -0.04 0.40 -0.75 4.58 4.19 3dxnA1 CYS 208 HB2 0.02 0.16 0.16 -0.04 2.97 3.27 3dxnA1 CYS 208 HB3 0.00 -0.06 -0.04 -0.04 2.97 2.83 3dxnA1 GLY 209 H -0.06 0.60 -0.20 -0.55 8.43 8.22 3dxnA1 GLY 209 HA2 -0.12 -0.06 0.45 -0.51 4.01 3.76 3dxnA1 GLY 209 HA3 -0.25 0.13 0.22 -0.51 4.01 3.61 3dxnA1 VAL 210 H -0.16 0.59 -0.11 -0.55 8.24 8.00 3dxnA1 VAL 210 HA -0.21 0.02 0.46 -0.75 4.13 3.65 3dxnA1 VAL 210 HB 0.17 0.11 0.15 -0.04 2.12 2.51 3dxnA1 VAL 210 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 3dxnA1 VAL 210 HG23 -0.12 0.08 0.02 -0.04 0.95 0.89 3dxnA1 ILE 211 H 0.08 0.56 -0.15 -0.55 8.25 8.19 3dxnA1 ILE 211 HA 0.15 0.00 0.39 -0.75 4.18 3.96 3dxnA1 ILE 211 HB 0.01 0.12 0.10 -0.04 1.89 2.07 3dxnA1 ILE 211 HG12 -0.01 -0.10 -0.05 -0.04 1.49 1.29 3dxnA1 ILE 211 HG13 0.14 0.23 0.01 -0.04 1.21 1.54 3dxnA1 ILE 211 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 3dxnA1 ILE 211 HD13 -0.09 -0.04 -0.34 -0.04 0.88 0.37 3dxnA1 LEU 212 H -0.02 0.60 -0.19 -0.55 8.37 8.20 3dxnA1 LEU 212 HA -0.06 -0.03 0.36 -0.75 4.35 3.87 3dxnA1 LEU 212 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 3dxnA1 LEU 212 HB3 -0.08 0.14 0.14 -0.04 1.64 1.80 3dxnA1 LEU 212 HG -0.23 0.02 -0.25 -0.04 1.64 1.13 3dxnA1 LEU 212 HD13 -0.26 -0.03 -0.06 -0.04 0.93 0.54 3dxnA1 LEU 212 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.42 3dxnA1 TYR 213 H 0.06 0.66 -0.14 -0.55 8.29 8.32 3dxnA1 TYR 213 HA 0.25 -0.04 0.42 -0.75 4.56 4.43 3dxnA1 TYR 213 HB2 -0.17 0.07 0.14 -0.04 3.06 3.06 3dxnA1 TYR 213 HB3 -0.13 0.15 0.18 -0.04 2.98 3.15 3dxnA1 TYR 213 HD2 -0.16 0.09 -0.16 -0.04 7.15 6.88 3dxnA1 TYR 213 HE2 -0.26 0.05 -0.20 -0.04 6.85 6.40 3dxnA1 ILE 214 H 0.11 0.53 -0.22 -0.55 8.25 8.12 3dxnA1 ILE 214 HA 0.00 0.07 0.33 -0.75 4.18 3.83 3dxnA1 ILE 214 HB 0.06 0.11 0.10 -0.04 1.89 2.12 3dxnA1 ILE 214 HG12 -0.00 -0.10 -0.44 -0.04 1.49 0.91 3dxnA1 ILE 214 HG13 0.06 0.09 -0.03 -0.04 1.21 1.29 3dxnA1 ILE 214 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 3dxnA1 ILE 214 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.72 3dxnA1 LEU 215 H -0.06 0.54 -0.15 -0.55 8.37 8.15 3dxnA1 LEU 215 HA -0.02 0.03 0.37 -0.75 4.35 3.98 3dxnA1 LEU 215 HB2 -0.13 0.13 0.11 -0.04 1.64 1.71 3dxnA1 LEU 215 HB3 -0.26 -0.12 0.00 -0.04 1.64 1.22 3dxnA1 LEU 215 HG -0.16 0.30 -0.04 -0.04 1.64 1.70 3dxnA1 LEU 215 HD13 -0.21 -0.04 -0.07 -0.04 0.93 0.56 3dxnA1 LEU 215 HD23 -0.72 -0.03 -0.09 -0.04 0.89 0.01 3dxnA1 LEU 216 H -0.22 0.41 -0.34 -0.55 8.37 7.67 3dxnA1 LEU 216 HA -0.26 0.11 0.54 -0.75 4.35 3.98 3dxnA1 LEU 216 HB2 -0.64 0.13 0.12 -0.04 1.64 1.20 3dxnA1 LEU 216 HB3 -0.86 -0.07 0.03 -0.04 1.64 0.69 3dxnA1 LEU 216 HG -0.22 0.13 -0.03 -0.04 1.64 1.48 3dxnA1 LEU 216 HD13 -0.29 -0.04 -0.11 -0.04 0.93 0.45 3dxnA1 LEU 216 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 3dxnA1 CYS 217 H -0.48 0.25 -0.00 -0.55 8.50 7.73 3dxnA1 CYS 217 HA -0.55 0.22 1.00 -0.75 4.58 4.50 3dxnA1 CYS 217 HB2 -0.72 -0.08 0.02 -0.04 2.97 2.15 3dxnA1 CYS 217 HB3 -1.65 -0.04 -0.14 -0.04 2.97 1.09 3dxnA1 GLY 218 H -0.22 0.39 0.22 -0.55 8.43 8.27 3dxnA1 GLY 218 HA2 -0.03 0.27 0.45 -0.51 4.01 4.20 3dxnA1 GLY 218 HA3 -0.01 0.09 0.67 -0.51 4.01 4.25 3dxnA1 TYR 219 H -0.33 0.14 -0.03 -0.55 8.29 7.52 3dxnA1 TYR 219 HA -0.01 0.15 0.69 -0.75 4.56 4.63 3dxnA1 TYR 219 HB2 0.05 0.00 0.03 -0.04 3.06 3.11 3dxnA1 TYR 219 HB3 0.03 0.06 -0.13 -0.04 2.98 2.89 3dxnA1 TYR 219 HD2 0.11 0.18 -0.29 -0.04 7.15 7.11 3dxnA1 TYR 219 HE2 0.20 -0.00 -0.07 -0.04 6.85 6.94 3dxnA1 PRO 220 HA -0.07 0.15 0.47 -0.51 4.44 4.49 3dxnA1 PRO 220 HB2 0.00 0.03 -0.21 -0.04 2.28 2.07 3dxnA1 PRO 220 HB3 -0.37 0.02 0.03 -0.04 2.02 1.66 3dxnA1 PRO 220 HG2 0.06 -0.06 -0.06 -0.04 2.03 1.93 3dxnA1 PRO 220 HG3 -0.47 0.03 0.02 -0.04 2.03 1.56 3dxnA1 PRO 220 HD2 0.11 0.09 0.18 -0.04 3.68 4.02 3dxnA1 PRO 220 HD3 -0.13 0.16 0.11 -0.04 3.65 3.75 3dxnA1 PRO 221 HA -0.88 0.09 0.53 -0.51 4.44 3.67 3dxnA1 PRO 221 HB2 -1.89 0.06 -0.05 -0.04 2.28 0.36 3dxnA1 PRO 221 HB3 -2.39 0.01 0.08 -0.04 2.02 -0.32 3dxnA1 PRO 221 HG2 -0.76 0.10 0.05 -0.04 2.03 1.38 3dxnA1 PRO 221 HG3 -0.82 0.03 0.07 -0.04 2.03 1.27 3dxnA1 PRO 221 HD2 -0.26 0.10 0.21 -0.04 3.68 3.68 3dxnA1 PRO 221 HD3 -0.37 0.17 0.20 -0.04 3.65 3.61 3dxnA1 PHE 222 H -0.17 0.16 -0.24 -0.55 8.34 7.54 3dxnA1 PHE 222 HA 0.04 0.14 0.79 -0.75 4.62 4.83 3dxnA1 PHE 222 HB2 0.07 0.03 0.13 -0.04 3.15 3.35 3dxnA1 PHE 222 HB3 0.07 -0.06 -0.07 -0.04 3.06 2.96 3dxnA1 PHE 222 HD2 0.06 0.08 -0.09 -0.04 7.28 7.29 3dxnA1 PHE 222 HE2 -0.06 0.01 -0.44 -0.04 7.38 6.85 3dxnA1 PHE 222 HZ -0.08 0.07 -0.13 -0.04 7.32 7.13 3dxnA1 GLY 223 H 0.14 0.14 -0.08 -0.55 8.43 8.09 3dxnA1 GLY 223 HA2 0.39 0.15 0.57 -0.51 4.01 4.62 3dxnA1 GLY 223 HA3 0.17 0.02 0.26 -0.51 4.01 3.95 3dxnA1 GLY 224 H 0.16 0.17 0.06 -0.55 8.43 8.28 3dxnA1 GLY 224 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 3dxnA1 GLY 224 HA3 0.05 0.15 0.55 -0.51 4.01 4.25 3dxnA1 GLN 225 H 0.04 0.11 0.13 -0.55 8.47 8.20 3dxnA1 GLN 225 HA 0.06 0.16 0.50 -0.75 4.36 4.32 3dxnA1 THR 226 H 0.01 0.01 -0.01 -0.55 8.28 7.74 3dxnA1 THR 226 HA -0.01 0.32 0.92 -0.75 4.39 4.87 3dxnA1 THR 226 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 3dxnA1 THR 226 HG23 0.00 0.04 -0.08 -0.04 1.22 1.15 3dxnA1 ASP 227 H -0.04 0.23 0.14 -0.55 8.40 8.19 3dxnA1 ASP 227 HA -0.12 0.12 0.38 -0.75 4.63 4.25 3dxnA1 ASP 227 HB2 -0.04 0.00 0.13 -0.04 2.71 2.76 3dxnA1 ASP 227 HB3 -0.06 0.06 -0.03 -0.04 2.70 2.64 3dxnA1 GLN 228 H -0.03 0.07 -0.20 -0.55 8.47 7.76 3dxnA1 GLN 228 HA -0.03 0.15 0.40 -0.75 4.36 4.12 3dxnA1 GLN 228 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 3dxnA1 GLN 228 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.96 3dxnA1 GLN 228 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 3dxnA1 GLN 228 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.25 3dxnA1 GLN 228 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 3dxnA1 GLN 228 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3dxnA1 GLU 229 H -0.01 0.07 -0.20 -0.55 8.60 7.91 3dxnA1 GLU 229 HA -0.00 0.12 0.54 -0.75 4.29 4.20 3dxnA1 GLU 229 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 3dxnA1 GLU 229 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 3dxnA1 GLU 229 HG2 0.00 -0.05 0.09 -0.04 2.34 2.35 3dxnA1 GLU 229 HG3 0.02 0.15 -0.06 -0.04 2.34 2.41 3dxnA1 ILE 230 H -0.04 0.22 -0.35 -0.55 8.25 7.53 3dxnA1 ILE 230 HA 0.03 0.37 0.50 -0.75 4.18 4.33 3dxnA1 ILE 230 HB -0.15 -0.02 0.04 -0.04 1.89 1.71 3dxnA1 ILE 230 HG12 -0.04 0.02 -0.49 -0.04 1.49 0.94 3dxnA1 ILE 230 HG13 -0.05 -0.06 -0.28 -0.04 1.21 0.78 3dxnA1 ILE 230 HG23 -0.17 0.06 -0.32 -0.04 0.93 0.46 3dxnA1 ILE 230 HD13 -0.47 -0.02 -0.29 -0.04 0.88 0.06 3dxnA1 LEU 231 H -0.05 0.50 -0.06 -0.55 8.37 8.21 3dxnA1 LEU 231 HA -0.07 0.11 0.35 -0.75 4.35 4.00 3dxnA1 LEU 231 HB2 -0.05 0.07 0.13 -0.04 1.64 1.75 3dxnA1 LEU 231 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.56 3dxnA1 LEU 231 HG -0.07 0.10 0.10 -0.04 1.64 1.73 3dxnA1 LEU 231 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 3dxnA1 LEU 231 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 3dxnA1 LYS 232 H -0.02 0.28 -0.37 -0.55 8.42 7.76 3dxnA1 LYS 232 HA -0.02 0.09 0.57 -0.75 4.32 4.21 3dxnA1 LYS 232 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 3dxnA1 LYS 232 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.74 3dxnA1 LYS 232 HG2 -0.02 0.23 0.07 -0.04 1.46 1.70 3dxnA1 LYS 232 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.35 3dxnA1 LYS 232 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3dxnA1 LYS 232 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.59 3dxnA1 LYS 232 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 3dxnA1 LYS 232 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 3dxnA1 ARG 233 H 0.02 0.36 -0.27 -0.55 8.46 8.02 3dxnA1 ARG 233 HA 0.07 0.00 0.58 -0.75 4.34 4.24 3dxnA1 ARG 233 HB2 0.14 0.00 0.18 -0.04 1.90 2.17 3dxnA1 ARG 233 HB3 0.29 0.00 0.06 -0.04 1.80 2.10 3dxnA1 ARG 233 HG2 0.09 0.00 0.06 -0.04 1.67 1.78 3dxnA1 ARG 233 HG3 0.07 0.00 0.12 -0.04 1.67 1.82 3dxnA1 ARG 233 HD2 0.13 0.00 0.01 -0.04 3.22 3.32 3dxnA1 ARG 233 HD3 0.15 0.04 0.06 -0.04 3.22 3.43 3dxnA1 VAL 234 H -0.06 0.43 -0.18 -0.55 8.24 7.88 3dxnA1 VAL 234 HA -0.77 0.10 0.45 -0.75 4.13 3.15 3dxnA1 VAL 234 HB -0.14 0.01 0.11 -0.04 2.12 2.06 3dxnA1 VAL 234 HG13 -0.27 0.00 -0.16 -0.04 0.97 0.50 3dxnA1 VAL 234 HG23 -0.08 0.10 -0.02 -0.04 0.95 0.91 3dxnA1 GLU 235 H -0.07 0.43 -0.18 -0.55 8.60 8.22 3dxnA1 GLU 235 HA 0.01 0.01 0.41 -0.75 4.29 3.97 3dxnA1 GLU 235 HB2 -0.04 0.11 0.16 -0.04 2.09 2.28 3dxnA1 GLU 235 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 3dxnA1 GLU 235 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 3dxnA1 GLU 235 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 3dxnA1 LYS 236 H -0.00 0.29 -0.33 -0.55 8.42 7.82 3dxnA1 LYS 236 HA -0.06 0.03 0.57 -0.75 4.32 4.10 3dxnA1 GLY 237 H 0.04 0.40 -0.27 -0.55 8.43 8.06 3dxnA1 GLY 237 HA2 0.30 0.09 0.30 -0.51 4.01 4.19 3dxnA1 GLY 237 HA3 0.34 -0.00 0.33 -0.51 4.01 4.17 3dxnA1 LYS 238 H 0.19 0.03 -0.37 -0.55 8.42 7.71 3dxnA1 LYS 238 HA 0.09 0.07 0.58 -0.75 4.32 4.31 3dxnA1 LYS 238 HB2 0.08 -0.05 0.06 -0.04 1.87 1.92 3dxnA1 LYS 238 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 3dxnA1 PHE 239 H -0.33 0.25 0.26 -0.55 8.34 7.97 3dxnA1 PHE 239 HA -0.20 0.16 0.65 -0.75 4.62 4.49 3dxnA1 PHE 239 HB2 -0.67 -0.01 0.13 -0.04 3.15 2.56 3dxnA1 PHE 239 HB3 -0.73 0.11 -0.20 -0.04 3.06 2.20 3dxnA1 PHE 239 HD2 -0.30 0.13 -0.18 -0.04 7.28 6.89 3dxnA1 PHE 239 HE2 -0.43 0.06 -0.08 -0.04 7.38 6.89 3dxnA1 PHE 239 HZ -0.16 -0.06 -0.12 -0.04 7.32 6.94 3dxnA1 SER 240 H -0.07 0.27 0.20 -0.55 8.46 8.31 3dxnA1 SER 240 HA -0.48 0.19 0.92 -0.75 4.49 4.37 3dxnA1 SER 240 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.77 3dxnA1 SER 240 HB3 -0.12 0.03 -0.15 -0.04 3.93 3.65 3dxnA1 PHE 241 H -0.31 0.18 0.03 -0.55 8.34 7.69 3dxnA1 PHE 241 HA -1.18 0.20 0.80 -0.75 4.62 3.69 3dxnA1 PHE 241 HB2 -0.25 -0.02 0.17 -0.04 3.15 3.01 3dxnA1 PHE 241 HB3 -0.40 0.03 0.06 -0.04 3.06 2.71 3dxnA1 PHE 241 HD2 -1.64 0.03 -0.01 -0.04 7.28 5.62 3dxnA1 PHE 241 HE2 -0.47 0.01 -0.07 -0.04 7.38 6.81 3dxnA1 PHE 241 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 3dxnA1 ASP 242 H 0.23 0.24 -0.19 -0.55 8.40 8.14 3dxnA1 ASP 242 HA 0.13 0.15 0.48 -0.75 4.63 4.64 3dxnA1 ASP 242 HB2 0.12 0.12 0.03 -0.04 2.71 2.94 3dxnA1 ASP 242 HB3 0.09 -0.05 -0.03 -0.04 2.70 2.68 3dxnA1 PRO 243 HA 0.15 -0.14 0.50 -0.51 4.44 4.44 3dxnA1 PRO 243 HB2 0.06 0.07 0.03 -0.04 2.28 2.40 3dxnA1 PRO 243 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 3dxnA1 PRO 243 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 3dxnA1 PRO 243 HG3 0.06 0.05 0.07 -0.04 2.03 2.18 3dxnA1 PRO 243 HD2 0.09 0.08 0.21 -0.04 3.68 4.02 3dxnA1 PRO 243 HD3 0.10 0.20 0.20 -0.04 3.65 4.11 3dxnA1 PRO 244 HA 0.07 -0.00 0.39 -0.51 4.44 4.38 3dxnA1 PRO 244 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 3dxnA1 PRO 244 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3dxnA1 PRO 244 HG2 0.02 0.08 0.03 -0.04 2.03 2.11 3dxnA1 PRO 244 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 3dxnA1 PRO 244 HD2 0.06 0.10 0.22 -0.04 3.68 4.02 3dxnA1 PRO 244 HD3 0.04 0.16 0.36 -0.04 3.65 4.17 3dxnA1 ASP 245 H 0.12 0.28 -0.07 -0.55 8.40 8.18 3dxnA1 ASP 245 HA -0.08 0.11 0.38 -0.75 4.63 4.28 3dxnA1 ASP 245 HB2 0.15 0.06 0.07 -0.04 2.71 2.94 3dxnA1 ASP 245 HB3 -0.27 0.08 0.08 -0.04 2.70 2.55 3dxnA1 TRP 246 H 0.26 0.21 -0.18 -0.55 7.97 7.71 3dxnA1 TRP 246 HA -0.09 0.20 0.69 -0.75 4.62 4.66 3dxnA1 TRP 246 HB2 0.07 0.09 -0.43 -0.04 3.23 2.92 3dxnA1 TRP 246 HB3 -0.03 0.01 -0.07 -0.04 3.23 3.09 3dxnA1 TRP 246 HD1 0.13 0.14 -0.04 -0.04 7.22 7.41 3dxnA1 TRP 246 HE1 -0.51 0.06 -0.03 -0.04 10.20 9.68 3dxnA1 TRP 246 HE3 -0.40 -0.03 -0.01 -0.04 7.59 7.11 3dxnA1 TRP 246 HZ2 -1.91 0.08 0.02 -0.04 7.44 5.59 3dxnA1 TRP 246 HZ3 -0.51 -0.09 -0.13 -0.04 7.13 6.35 3dxnA1 TRP 246 HH2 -0.42 -0.02 -0.03 -0.04 7.19 6.68 3dxnA1 THR 247 H 0.11 0.08 -0.36 -0.55 8.28 7.57 3dxnA1 THR 247 HA 0.10 0.06 0.26 -0.75 4.39 4.05 3dxnA1 THR 247 HB 0.04 0.08 0.06 -0.04 4.32 4.46 3dxnA1 THR 247 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.18 3dxnA1 GLN 248 H -0.00 0.17 -0.24 -0.55 8.47 7.86 3dxnA1 GLN 248 HA 0.02 0.15 0.59 -0.75 4.36 4.36 3dxnA1 GLN 248 HB2 -0.03 0.07 0.01 -0.04 2.15 2.16 3dxnA1 GLN 248 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 3dxnA1 GLN 248 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 3dxnA1 GLN 248 HG3 -0.00 0.01 0.00 -0.04 2.39 2.35 3dxnA1 GLN 248 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.88 3dxnA1 GLN 248 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.51 3dxnA1 VAL 249 H -0.01 0.17 -0.42 -0.55 8.24 7.43 3dxnA1 VAL 249 HA -0.05 -0.04 0.55 -0.75 4.13 3.84 3dxnA1 VAL 249 HB 0.10 0.18 0.10 -0.04 2.12 2.46 3dxnA1 VAL 249 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.81 3dxnA1 VAL 249 HG23 -0.49 0.01 0.07 -0.04 0.95 0.50 3dxnA1 SER 250 H 0.08 0.04 0.20 -0.55 8.46 8.23 3dxnA1 SER 250 HA 0.11 0.17 0.38 -0.75 4.49 4.39 3dxnA1 SER 250 HB2 0.29 -0.04 0.15 -0.04 3.95 4.31 3dxnA1 SER 250 HB3 0.36 0.13 0.18 -0.04 3.93 4.55 3dxnA1 ASP 251 H 0.09 0.18 0.19 -0.55 8.40 8.32 3dxnA1 ASP 251 HA -0.01 0.19 0.45 -0.75 4.63 4.50 3dxnA1 ASP 251 HB2 0.06 -0.04 0.14 -0.04 2.71 2.83 3dxnA1 ASP 251 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 3dxnA1 GLU 252 H 0.17 0.11 -0.09 -0.55 8.60 8.24 3dxnA1 GLU 252 HA 0.17 0.12 0.48 -0.75 4.29 4.31 3dxnA1 GLU 252 HB2 0.45 -0.05 -0.05 -0.04 2.09 2.40 3dxnA1 GLU 252 HB3 0.21 0.08 0.04 -0.04 1.99 2.27 3dxnA1 GLU 252 HG2 0.54 -0.06 -0.02 -0.04 2.34 2.77 3dxnA1 GLU 252 HG3 0.38 0.08 -0.08 -0.04 2.34 2.68 3dxnA1 ALA 253 H -0.00 0.15 -0.41 -0.55 8.40 7.59 3dxnA1 ALA 253 HA -1.23 0.06 0.54 -0.75 4.34 2.95 3dxnA1 ALA 253 HB3 -0.57 0.08 0.03 -0.04 1.41 0.91 3dxnA1 LYS 254 H -0.22 0.38 -0.16 -0.55 8.42 7.86 3dxnA1 LYS 254 HA -0.65 0.07 0.40 -0.75 4.32 3.39 3dxnA1 LYS 254 HB2 -0.25 0.09 0.09 -0.04 1.87 1.75 3dxnA1 LYS 254 HB3 -0.87 -0.02 0.01 -0.04 1.79 0.87 3dxnA1 LYS 254 HG2 -0.77 -0.02 -0.03 -0.04 1.46 0.60 3dxnA1 LYS 254 HG3 -0.23 0.21 -0.00 -0.04 1.46 1.39 3dxnA1 LYS 254 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.36 3dxnA1 LYS 254 HD3 -0.40 -0.02 -0.02 -0.04 1.68 1.19 3dxnA1 LYS 254 HE2 -0.05 -0.04 -0.27 -0.04 2.99 2.59 3dxnA1 LYS 254 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 3dxnA1 GLN 255 H -0.06 0.44 -0.15 -0.55 8.47 8.15 3dxnA1 GLN 255 HA 0.04 0.06 0.43 -0.75 4.36 4.14 3dxnA1 GLN 255 HB2 0.15 -0.01 0.16 -0.04 2.15 2.41 3dxnA1 GLN 255 HB3 0.18 -0.02 -0.02 -0.04 2.02 2.12 3dxnA1 GLN 255 HG2 0.07 -0.00 0.03 -0.04 2.40 2.45 3dxnA1 GLN 255 HG3 0.04 0.17 0.04 -0.04 2.39 2.61 3dxnA1 GLN 255 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.94 3dxnA1 GLN 255 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 3dxnA1 LEU 256 H -0.18 0.40 -0.29 -0.55 8.37 7.75 3dxnA1 LEU 256 HA -0.41 0.02 0.46 -0.75 4.35 3.66 3dxnA1 LEU 256 HB2 -0.78 -0.06 0.12 -0.04 1.64 0.89 3dxnA1 LEU 256 HB3 -0.41 0.12 0.15 -0.04 1.64 1.45 3dxnA1 LEU 256 HG -0.20 0.03 -0.22 -0.04 1.64 1.21 3dxnA1 LEU 256 HD13 -0.29 -0.03 0.04 -0.04 0.93 0.61 3dxnA1 LEU 256 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 3dxnA1 VAL 257 H -0.21 0.54 -0.09 -0.55 8.24 7.93 3dxnA1 VAL 257 HA -0.13 0.01 0.41 -0.75 4.13 3.66 3dxnA1 VAL 257 HB 0.07 0.07 0.11 -0.04 2.12 2.34 3dxnA1 VAL 257 HG13 0.04 0.01 -0.15 -0.04 0.97 0.84 3dxnA1 VAL 257 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.85 3dxnA1 LYS 258 H 0.11 0.55 -0.27 -0.55 8.42 8.26 3dxnA1 LYS 258 HA 0.32 0.06 0.34 -0.75 4.32 4.28 3dxnA1 LYS 258 HB2 0.12 0.13 0.15 -0.04 1.87 2.22 3dxnA1 LYS 258 HB3 0.11 -0.05 -0.08 -0.04 1.79 1.73 3dxnA1 LYS 258 HG2 0.15 -0.01 -0.00 -0.04 1.46 1.56 3dxnA1 LYS 258 HG3 0.37 0.07 -0.00 -0.04 1.46 1.87 3dxnA1 LYS 258 HD2 0.11 -0.03 -0.04 -0.04 1.69 1.69 3dxnA1 LYS 258 HD3 0.10 -0.02 -0.04 -0.04 1.68 1.68 3dxnA1 LYS 258 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.96 3dxnA1 LYS 258 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3dxnA1 LEU 259 H 0.01 0.41 -0.21 -0.55 8.37 8.04 3dxnA1 LEU 259 HA 0.07 0.03 0.47 -0.75 4.35 4.16 3dxnA1 LEU 259 HB2 -0.03 0.10 0.17 -0.04 1.64 1.83 3dxnA1 LEU 259 HB3 0.05 -0.11 0.06 -0.04 1.64 1.59 3dxnA1 LEU 259 HG 0.06 0.20 0.09 -0.04 1.64 1.95 3dxnA1 LEU 259 HD13 0.12 -0.04 -0.05 -0.04 0.93 0.92 3dxnA1 LEU 259 HD23 0.08 -0.02 0.01 -0.04 0.89 0.93 3dxnA1 MET 260 H -0.06 0.57 -0.11 -0.55 8.47 8.33 3dxnA1 MET 260 HA 0.02 0.02 0.52 -0.75 4.52 4.33 3dxnA1 MET 260 HB2 -0.14 0.06 0.10 -0.04 2.15 2.13 3dxnA1 MET 260 HB3 -0.07 0.06 0.04 -0.04 2.03 2.02 3dxnA1 MET 260 HG2 -0.02 -0.07 -0.05 -0.04 2.63 2.45 3dxnA1 MET 260 HG3 -0.08 0.19 0.02 -0.04 2.56 2.65 3dxnA1 MET 260 HE3 0.00 0.01 -0.11 -0.04 2.10 1.97 3dxnA1 LEU 261 H -0.12 0.45 -0.30 -0.55 8.37 7.85 3dxnA1 LEU 261 HA -0.69 0.15 0.81 -0.75 4.35 3.87 3dxnA1 LEU 261 HB2 -0.49 0.05 0.05 -0.04 1.64 1.21 3dxnA1 LEU 261 HB3 -0.81 -0.01 0.13 -0.04 1.64 0.91 3dxnA1 LEU 261 HG -0.58 0.01 -0.11 -0.04 1.64 0.92 3dxnA1 LEU 261 HD13 -1.27 -0.01 -0.12 -0.04 0.93 -0.52 3dxnA1 LEU 261 HD23 -1.29 -0.01 -0.14 -0.04 0.89 -0.59 3dxnA1 THR 262 H 0.14 0.18 -0.52 -0.55 8.28 7.52 3dxnA1 THR 262 HA 0.26 0.00 0.63 -0.75 4.39 4.53 3dxnA1 THR 262 HB 0.16 0.00 -0.05 -0.04 4.32 4.39 3dxnA1 THR 262 HG23 0.14 0.00 -0.07 -0.04 1.22 1.25 3dxnA1 TYR 263 H 0.38 0.14 0.14 -0.55 8.29 8.40 3dxnA1 TYR 263 HA 0.25 0.15 0.23 -0.75 4.56 4.43 3dxnA1 TYR 263 HB2 0.16 0.10 0.15 -0.04 3.06 3.43 3dxnA1 TYR 263 HB3 0.07 -0.12 0.09 -0.04 2.98 2.99 3dxnA1 TYR 263 HD2 0.07 -0.03 -0.07 -0.04 7.15 7.07 3dxnA1 TYR 263 HE2 -0.10 0.07 -0.10 -0.04 6.85 6.69 3dxnA1 GLU 264 H 0.21 0.03 -0.07 -0.55 8.60 8.23 3dxnA1 GLU 264 HA 0.06 0.00 0.51 -0.75 4.29 4.11 3dxnA1 GLU 264 HB2 0.11 0.00 0.10 -0.04 2.09 2.26 3dxnA1 GLU 264 HB3 0.07 0.00 -0.00 -0.04 1.99 2.02 3dxnA1 GLU 264 HG2 0.12 0.00 0.03 -0.04 2.34 2.45 3dxnA1 GLU 264 HG3 0.07 0.00 0.02 -0.04 2.34 2.40 3dxnA1 PRO 265 HA 0.05 0.22 0.44 -0.51 4.44 4.64 3dxnA1 PRO 265 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.22 3dxnA1 PRO 265 HB3 -0.01 -0.05 0.08 -0.04 2.02 1.99 3dxnA1 PRO 265 HG2 -0.05 0.07 0.11 -0.04 2.03 2.13 3dxnA1 PRO 265 HG3 -0.12 0.10 0.14 -0.04 2.03 2.10 3dxnA1 PRO 265 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 3dxnA1 PRO 265 HD3 -0.06 0.27 0.34 -0.04 3.65 4.17 3dxnA1 SER 266 H 0.02 0.10 -0.10 -0.55 8.46 7.94 3dxnA1 SER 266 HA 0.02 0.11 0.49 -0.75 4.49 4.35 3dxnA1 SER 266 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.90 3dxnA1 SER 266 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 3dxnA1 LYS 267 H 0.06 -0.02 -0.44 -0.55 8.42 7.46 3dxnA1 LYS 267 HA 0.05 0.14 0.60 -0.75 4.32 4.35 3dxnA1 ARG 268 H 0.07 0.03 -0.45 -0.55 8.46 7.56 3dxnA1 ARG 268 HA 0.10 0.08 0.55 -0.75 4.34 4.31 3dxnA1 ARG 268 HB2 0.13 0.10 0.08 -0.04 1.90 2.16 3dxnA1 ARG 268 HB3 0.10 -0.03 0.12 -0.04 1.80 1.94 3dxnA1 ARG 268 HG2 0.12 0.06 0.02 -0.04 1.67 1.84 3dxnA1 ARG 268 HG3 0.15 0.07 0.08 -0.04 1.67 1.93 3dxnA1 ARG 268 HD2 0.18 -0.12 0.07 -0.04 3.22 3.31 3dxnA1 ARG 268 HD3 0.26 0.11 0.05 -0.04 3.22 3.60 3dxnA1 ILE 269 H 0.08 0.23 0.18 -0.55 8.25 8.19 3dxnA1 ILE 269 HA 0.07 0.03 0.44 -0.75 4.18 3.96 3dxnA1 ILE 269 HB 0.08 -0.11 0.01 -0.04 1.89 1.83 3dxnA1 ILE 269 HG12 0.05 0.13 -0.15 -0.04 1.49 1.48 3dxnA1 ILE 269 HG13 0.06 -0.01 -0.15 -0.04 1.21 1.08 3dxnA1 ILE 269 HG23 0.08 0.02 0.03 -0.04 0.93 1.02 3dxnA1 ILE 269 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 3dxnA1 SER 270 H 0.07 0.05 0.16 -0.55 8.46 8.19 3dxnA1 SER 270 HA 0.10 0.18 0.55 -0.75 4.49 4.56 3dxnA1 SER 270 HB2 0.09 -0.07 0.18 -0.04 3.95 4.11 3dxnA1 SER 270 HB3 0.06 0.16 0.14 -0.04 3.93 4.25 3dxnA1 ALA 271 H 0.13 0.18 0.14 -0.55 8.40 8.30 3dxnA1 ALA 271 HA 0.04 0.15 0.48 -0.75 4.34 4.25 3dxnA1 ALA 271 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 3dxnA1 GLU 272 H 0.05 0.07 -0.10 -0.55 8.60 8.08 3dxnA1 GLU 272 HA 0.03 0.17 0.44 -0.75 4.29 4.17 3dxnA1 GLU 272 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 3dxnA1 GLU 272 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 3dxnA1 GLU 272 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 3dxnA1 GLU 272 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 3dxnA1 GLU 273 H 0.06 0.00 -0.26 -0.55 8.60 7.86 3dxnA1 GLU 273 HA 0.07 0.11 0.43 -0.75 4.29 4.15 3dxnA1 GLU 273 HB2 0.07 -0.00 0.08 -0.04 2.09 2.20 3dxnA1 GLU 273 HB3 0.09 0.07 -0.06 -0.04 1.99 2.04 3dxnA1 GLU 273 HG2 0.06 0.07 0.02 -0.04 2.34 2.44 3dxnA1 GLU 273 HG3 0.05 -0.06 0.03 -0.04 2.34 2.32 3dxnA1 ALA 274 H 0.07 0.42 -0.30 -0.55 8.40 8.05 3dxnA1 ALA 274 HA 0.11 0.01 0.42 -0.75 4.34 4.13 3dxnA1 ALA 274 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 3dxnA1 LEU 275 H 0.07 0.42 -0.24 -0.55 8.37 8.07 3dxnA1 LEU 275 HA 0.08 0.02 0.44 -0.75 4.35 4.15 3dxnA1 LEU 275 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 3dxnA1 LEU 275 HB3 0.05 0.09 0.14 -0.04 1.64 1.87 3dxnA1 LEU 275 HG 0.05 0.01 -0.18 -0.04 1.64 1.48 3dxnA1 LEU 275 HD13 0.04 -0.02 0.03 -0.04 0.93 0.95 3dxnA1 LEU 275 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3dxnA1 ASN 276 H 0.09 0.32 -0.36 -0.55 8.53 8.03 3dxnA1 ASN 276 HA 0.06 0.11 0.59 -0.75 4.76 4.76 3dxnA1 ASN 276 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 3dxnA1 ASN 276 HB3 0.04 -0.07 0.08 -0.04 2.79 2.81 3dxnA1 ASN 276 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.97 3dxnA1 ASN 276 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 3dxnA1 HIS 277 H 0.21 0.26 -0.55 -0.55 8.41 7.79 3dxnA1 HIS 277 HA 0.08 0.10 0.38 -0.75 4.63 4.43 3dxnA1 HIS 277 HB2 0.11 0.12 0.17 -0.04 3.26 3.62 3dxnA1 HIS 277 HB3 0.18 -0.04 0.11 -0.04 3.20 3.41 3dxnA1 HIS 277 HD2 0.08 0.05 -0.01 -0.04 6.97 7.04 3dxnA1 HIS 277 HE1 0.14 0.08 0.08 -0.04 7.75 8.01 3dxnA1 PRO 278 HA -0.03 0.11 0.42 -0.51 4.44 4.43 3dxnA1 PRO 278 HB2 -0.11 -0.05 0.04 -0.04 2.28 2.13 3dxnA1 PRO 278 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 3dxnA1 PRO 278 HG2 -0.31 0.03 0.09 -0.04 2.03 1.80 3dxnA1 PRO 278 HG3 -0.14 0.09 0.11 -0.04 2.03 2.04 3dxnA1 PRO 278 HD2 -1.23 0.08 0.22 -0.04 3.68 2.71 3dxnA1 PRO 278 HD3 -0.21 0.26 0.21 -0.04 3.65 3.86 3dxnA1 TRP 279 H 0.67 0.15 -0.32 -0.55 7.97 7.92 3dxnA1 TRP 279 HA 0.23 0.00 0.33 -0.75 4.62 4.43 3dxnA1 TRP 279 HB2 0.28 0.01 -0.24 -0.04 3.23 3.24 3dxnA1 TRP 279 HB3 0.26 0.07 -0.04 -0.04 3.23 3.47 3dxnA1 TRP 279 HD1 0.31 -0.13 -0.10 -0.04 7.22 7.26 3dxnA1 TRP 279 HE1 -0.42 -0.04 0.02 -0.04 10.20 9.72 3dxnA1 TRP 279 HE3 0.04 0.03 -0.18 -0.04 7.59 7.45 3dxnA1 TRP 279 HZ2 -0.32 -0.02 0.05 -0.04 7.44 7.10 3dxnA1 TRP 279 HZ3 -0.04 0.04 -0.14 -0.04 7.13 6.95 3dxnA1 TRP 279 HH2 -0.12 -0.04 -0.33 -0.04 7.19 6.66 3dxnA1 ILE 280 H 0.37 0.25 -0.17 -0.55 8.25 8.14 3dxnA1 ILE 280 HA -0.25 0.01 0.48 -0.75 4.18 3.67 3dxnA1 ILE 280 HB 0.13 0.20 0.05 -0.04 1.89 2.23 3dxnA1 ILE 280 HG12 0.41 -0.17 0.02 -0.04 1.49 1.71 3dxnA1 ILE 280 HG13 0.19 0.22 0.06 -0.04 1.21 1.65 3dxnA1 ILE 280 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3dxnA1 ILE 280 HD13 0.18 -0.03 -0.09 -0.04 0.88 0.90 3dxnA1 VAL 281 H 0.05 0.52 -0.17 -0.55 8.24 8.10 3dxnA1 VAL 281 HA -0.03 0.05 0.25 -0.75 4.13 3.66 3dxnA1 VAL 281 HB -0.00 -0.02 0.01 -0.04 2.12 2.06 3dxnA1 VAL 281 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 3dxnA1 VAL 281 HG23 0.02 0.04 -0.12 -0.04 0.95 0.84 3dxnA1 LYS 282 H -0.04 0.65 -0.22 -0.55 8.42 8.25 3dxnA1 LYS 282 HA -0.15 0.06 0.37 -0.75 4.32 3.86 3dxnA1 LYS 282 HB2 -0.07 0.09 0.10 -0.04 1.87 1.95 3dxnA1 LYS 282 HB3 -0.14 0.00 0.18 -0.04 1.79 1.79 3dxnA1 LYS 282 HG2 -0.70 -0.14 -0.20 -0.04 1.46 0.39 3dxnA1 LYS 282 HG3 -0.25 0.03 -0.01 -0.04 1.46 1.19 3dxnA1 LYS 282 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 3dxnA1 LYS 282 HD3 -0.17 -0.03 -0.00 -0.04 1.68 1.43 3dxnA1 LYS 282 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 3dxnA1 LYS 282 HE3 -0.60 -0.03 -0.02 -0.04 2.99 2.30 3dxnA1 PHE 283 H -0.16 0.55 -0.03 -0.55 8.34 8.15 3dxnA1 PHE 283 HA -0.18 -0.23 0.36 -0.75 4.62 3.81 3dxnA1 PHE 283 HB2 -0.79 0.21 0.15 -0.04 3.15 2.69 3dxnA1 PHE 283 HB3 -0.36 -0.02 0.11 -0.04 3.06 2.75 3dxnA1 PHE 283 HD2 -0.49 0.13 0.04 -0.04 7.28 6.92 3dxnA1 PHE 283 HE2 0.13 -0.01 0.01 -0.04 7.38 7.48 3dxnA1 PHE 283 HZ 0.10 0.02 0.04 -0.04 7.32 7.44 3dxnA1 CYS 284 H -0.11 0.50 -0.37 -0.55 8.50 7.97 3dxnA1 CYS 284 HA -0.06 0.13 0.87 -0.75 4.58 4.77 3dxnA1 CYS 284 HB2 -0.06 0.17 -0.02 -0.04 2.97 3.02 3dxnA1 CYS 284 HB3 -0.05 -0.04 0.07 -0.04 2.97 2.91 3dxnA1 SER 285 H -0.09 0.34 -0.25 -0.55 8.46 7.92 3dxnA1 SER 285 HA -0.04 0.15 0.80 -0.75 4.49 4.64 3dxnA1 SER 285 HB2 -0.05 -0.07 0.17 -0.04 3.95 3.96 3dxnA1 SER 285 HB3 -0.05 -0.02 0.08 -0.04 3.93 3.90 3dxnA1 GLN 286 H -0.07 0.07 -0.51 -0.55 8.47 7.41 3dxnA1 GLN 286 HA -0.05 0.01 0.26 -0.75 4.36 3.82 3dxnA1 LYS 287 H -0.20 0.06 -0.02 -0.55 8.42 7.70 3dxnA1 LYS 287 HA -0.17 0.20 0.40 -0.75 4.32 3.99 3dxnA1 LYS 287 HB2 -0.34 0.12 -0.15 -0.04 1.87 1.47 3dxnA1 LYS 287 HB3 -0.33 -0.09 -0.00 -0.04 1.79 1.33 3dxnA1 LYS 287 HG2 -0.12 0.00 0.04 -0.04 1.46 1.34 3dxnA1 LYS 287 HG3 -0.13 0.16 -0.40 -0.04 1.46 1.05 3dxnA1 LYS 287 HD2 -0.14 -0.09 -0.02 -0.04 1.69 1.41 3dxnA1 LYS 287 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.51 3dxnA1 LYS 287 HE2 -0.17 -0.08 -0.00 -0.04 2.99 2.69 3dxnA1 LYS 287 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76