============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 3 1.000 44.853 54.606 37.926 -99.200 -91.000 TYR 4 0.840 36.145 58.670 32.567 -99.200 -91.000 HIS 5 0.900 36.681 57.553 28.818 -99.200 -91.000 HIS 7 0.900 45.029 53.331 25.797 -99.200 -91.000 PHE 8 1.000 47.393 48.737 34.881 -99.200 -91.000 PHE 14 1.000 48.753 53.930 35.044 -99.200 -91.000 PHE 51 1.000 42.960 36.402 27.511 -99.200 -91.000 PHE 62 1.000 41.277 41.879 32.039 -99.200 -91.000 TYR 67 0.840 30.659 37.268 32.636 -99.200 -91.000 TYR 75 0.840 39.022 33.263 24.932 -99.200 -91.000 HIS 85 0.900 44.759 34.095 11.418 -99.200 -91.000 TYR 100 0.840 33.787 44.174 21.617 -99.200 -91.000 TYR 105 0.840 47.771 41.895 22.495 -99.200 -91.000 TYR 108 0.840 53.275 35.563 20.975 -99.200 -91.000 TYR 119 0.840 47.128 53.411 14.680 -99.200 -91.000 TRP 125 1.040 41.937 48.096 30.642 -99.200 -91.000 TRP6 125 1.020 39.856 47.211 29.963 -99.200 -91.000 PHE 132 1.000 57.647 46.474 30.786 -99.200 -91.000 HIS 133 0.900 50.881 39.090 33.910 -99.200 -91.000 HIS 147 0.900 48.859 36.765 53.007 -99.200 -91.000 PHE 153 1.000 52.878 47.930 49.031 -99.200 -91.000 TYR 160 0.840 61.261 36.736 39.362 -99.200 -91.000 TRP 192 1.040 71.665 39.361 37.123 -99.200 -91.000 TRP6 192 1.020 73.501 40.637 37.915 -99.200 -91.000 PHE 227 1.000 55.274 39.090 51.433 -99.200 -91.000 TYR 229 0.840 56.011 36.778 42.385 -99.200 -91.000 TRP 233 1.040 63.623 28.077 36.606 -99.200 -91.000 TRP6 233 1.020 64.125 25.840 37.187 -99.200 -91.000 TRP 243 1.040 61.045 24.338 28.647 -99.200 -91.000 TRP6 243 1.020 60.435 24.869 30.881 -99.200 -91.000 TYR 253 0.840 70.609 31.373 40.797 -99.200 -91.000 PHE 270 1.000 56.626 29.879 46.306 -99.200 -91.000 HIS 272 0.900 54.965 30.095 40.288 -99.200 -91.000 PHE 277 1.000 55.759 23.703 33.812 -99.200 -91.000 HIS 278 0.900 52.685 22.362 42.443 -99.200 -91.000 PHE 292 1.000 65.871 19.556 30.535 -99.200 -91.000 HIS 295 0.900 62.736 12.848 38.866 -99.200 -91.000 PHE 305 1.000 52.072 25.594 44.130 -99.200 -91.000 PHE 313 1.000 46.464 27.511 44.907 -99.200 -91.000 HIS 321 0.900 38.699 40.156 44.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1duvH1 SER 1 HA -0.03 -0.04 0.20 -0.75 4.49 3.87 1duvH1 SER 1 HB2 -0.09 0.01 0.09 -0.04 3.95 3.91 1duvH1 SER 1 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.81 1duvH1 GLY 2 H -0.14 0.14 0.15 -0.55 8.43 8.03 1duvH1 GLY 2 HA2 -0.16 -0.05 0.31 -0.51 4.01 3.60 1duvH1 GLY 2 HA3 -0.01 0.19 0.94 -0.51 4.01 4.62 1duvH1 PHE 3 H 0.18 0.06 0.17 -0.55 8.34 8.20 1duvH1 PHE 3 HA 0.25 0.22 0.94 -0.75 4.62 5.27 1duvH1 PHE 3 HB2 0.09 0.05 0.02 -0.04 3.15 3.27 1duvH1 PHE 3 HB3 0.10 0.01 -0.24 -0.04 3.06 2.90 1duvH1 PHE 3 HD2 0.07 0.05 -0.05 -0.04 7.28 7.32 1duvH1 PHE 3 HE2 -0.60 0.00 -0.03 -0.04 7.38 6.71 1duvH1 PHE 3 HZ -0.14 -0.10 -0.32 -0.04 7.32 6.73 1duvH1 TYR 4 H 0.30 -0.08 0.13 -0.55 8.29 8.08 1duvH1 TYR 4 HA 0.10 0.21 0.41 -0.75 4.56 4.52 1duvH1 TYR 4 HB2 0.02 -0.00 0.14 -0.04 3.06 3.17 1duvH1 TYR 4 HB3 -0.00 -0.06 0.09 -0.04 2.98 2.97 1duvH1 TYR 4 HD2 -0.09 0.11 -0.23 -0.04 7.15 6.90 1duvH1 TYR 4 HE2 -0.22 -0.01 -0.27 -0.04 6.85 6.30 1duvH1 HIS 5 H -0.22 0.63 0.38 -0.55 8.41 8.65 1duvH1 HIS 5 HA -0.21 0.13 0.44 -0.75 4.63 4.23 1duvH1 HIS 5 HB2 -0.28 0.06 -0.19 -0.04 3.26 2.81 1duvH1 HIS 5 HB3 -0.20 -0.07 0.22 -0.04 3.20 3.10 1duvH1 HIS 5 HD2 -0.36 0.27 0.23 -0.04 6.97 7.06 1duvH1 HIS 5 HE1 0.02 -0.06 0.01 -0.04 7.75 7.69 1duvH1 LYS 6 H 0.16 0.63 -0.10 -0.55 8.42 8.56 1duvH1 LYS 6 HA -0.07 0.08 0.81 -0.75 4.32 4.38 1duvH1 LYS 6 HB2 0.33 0.05 0.08 -0.04 1.87 2.29 1duvH1 LYS 6 HB3 0.20 -0.08 0.09 -0.04 1.79 1.97 1duvH1 LYS 6 HG2 0.10 0.15 -0.60 -0.04 1.46 1.08 1duvH1 LYS 6 HG3 0.08 0.21 -0.22 -0.04 1.46 1.48 1duvH1 HIS 7 H -0.02 0.07 0.16 -0.55 8.41 8.08 1duvH1 HIS 7 HA 0.09 0.05 0.63 -0.75 4.63 4.64 1duvH1 HIS 7 HB2 0.05 -0.06 0.09 -0.04 3.26 3.30 1duvH1 HIS 7 HB3 0.05 -0.01 0.17 -0.04 3.20 3.37 1duvH1 HIS 7 HD2 -0.04 -0.04 0.00 -0.04 6.97 6.85 1duvH1 HIS 7 HE1 -0.12 0.29 0.05 -0.04 7.75 7.93 1duvH1 PHE 8 H 0.46 0.58 0.20 -0.55 8.34 9.04 1duvH1 PHE 8 HA 0.55 0.18 0.70 -0.75 4.62 5.30 1duvH1 PHE 8 HB2 0.49 0.21 -0.15 -0.04 3.15 3.65 1duvH1 PHE 8 HB3 0.53 -0.13 0.20 -0.04 3.06 3.63 1duvH1 PHE 8 HD2 0.03 0.06 -0.02 -0.04 7.28 7.31 1duvH1 PHE 8 HE2 -0.22 -0.07 -0.24 -0.04 7.38 6.81 1duvH1 PHE 8 HZ -0.08 0.01 -0.20 -0.04 7.32 7.01 1duvH1 LEU 9 H 0.06 0.24 0.00 -0.55 8.37 8.13 1duvH1 LEU 9 HA 0.04 0.10 0.92 -0.75 4.35 4.66 1duvH1 LEU 9 HB2 -0.07 0.05 -0.03 -0.04 1.64 1.54 1duvH1 LEU 9 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 1duvH1 LEU 9 HG 0.06 0.03 -0.08 -0.04 1.64 1.62 1duvH1 LEU 9 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 1duvH1 LEU 9 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 1duvH1 LYS 10 H -0.20 0.40 0.11 -0.55 8.42 8.17 1duvH1 LYS 10 HA -0.22 0.02 0.40 -0.75 4.32 3.78 1duvH1 LYS 10 HB2 -0.72 -0.06 0.08 -0.04 1.87 1.13 1duvH1 LYS 10 HB3 -0.52 0.16 -0.10 -0.04 1.79 1.29 1duvH1 LYS 10 HG2 -0.24 -0.02 -0.16 -0.04 1.46 0.99 1duvH1 LYS 10 HG3 -0.31 -0.08 -0.28 -0.04 1.46 0.75 1duvH1 LYS 10 HD2 -0.33 -0.00 -0.18 -0.04 1.69 1.14 1duvH1 LYS 10 HD3 -0.27 0.10 -0.15 -0.04 1.68 1.32 1duvH1 LYS 10 HE2 -1.68 -0.04 -0.07 -0.04 2.99 1.15 1duvH1 LYS 10 HE3 -0.48 0.01 -0.09 -0.04 2.99 2.39 1duvH1 LEU 11 H -0.13 0.12 0.10 -0.55 8.37 7.91 1duvH1 LEU 11 HA 0.07 0.17 0.43 -0.75 4.35 4.27 1duvH1 LEU 11 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.57 1duvH1 LEU 11 HB3 0.05 0.15 -0.09 -0.04 1.64 1.71 1duvH1 LEU 11 HG -0.01 -0.17 0.04 -0.04 1.64 1.46 1duvH1 LEU 11 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.85 1duvH1 LEU 11 HD23 0.10 0.05 -0.08 -0.04 0.89 0.92 1duvH1 LEU 12 H -0.12 0.00 -0.10 -0.55 8.37 7.60 1duvH1 LEU 12 HA -0.01 0.25 0.36 -0.75 4.35 4.19 1duvH1 LEU 12 HB2 -0.14 -0.10 -0.00 -0.04 1.64 1.36 1duvH1 LEU 12 HB3 -0.08 0.09 0.09 -0.04 1.64 1.70 1duvH1 LEU 12 HG -0.04 -0.13 0.02 -0.04 1.64 1.45 1duvH1 LEU 12 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1duvH1 LEU 12 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.86 1duvH1 ASP 13 H -0.09 0.12 -0.89 -0.55 8.40 7.00 1duvH1 ASP 13 HA -0.26 0.12 0.58 -0.75 4.63 4.32 1duvH1 ASP 13 HB2 -0.40 0.08 0.03 -0.04 2.71 2.38 1duvH1 ASP 13 HB3 -0.63 0.07 0.11 -0.04 2.70 2.21 1duvH1 PHE 14 H 0.05 0.38 -0.23 -0.55 8.34 7.99 1duvH1 PHE 14 HA -0.05 0.19 0.87 -0.75 4.62 4.89 1duvH1 PHE 14 HB2 0.10 0.06 0.03 -0.04 3.15 3.31 1duvH1 PHE 14 HB3 0.08 -0.11 0.08 -0.04 3.06 3.07 1duvH1 PHE 14 HD2 -0.18 -0.01 0.00 -0.04 7.28 7.05 1duvH1 PHE 14 HE2 -0.10 -0.01 0.01 -0.04 7.38 7.23 1duvH1 PHE 14 HZ 0.38 0.39 0.13 -0.04 7.32 8.18 1duvH1 THR 15 H 0.13 0.08 0.19 -0.55 8.28 8.13 1duvH1 THR 15 HA 0.05 0.31 0.77 -0.75 4.39 4.78 1duvH1 THR 15 HB 0.04 0.07 0.17 -0.04 4.32 4.56 1duvH1 THR 15 HG23 -0.00 0.05 0.01 -0.04 1.22 1.24 1duvH1 PRO 16 HA 0.08 0.13 0.50 -0.51 4.44 4.63 1duvH1 PRO 16 HB2 0.05 -0.05 0.11 -0.04 2.28 2.35 1duvH1 PRO 16 HB3 0.06 0.33 0.20 -0.04 2.02 2.57 1duvH1 PRO 16 HG2 0.04 0.09 0.11 -0.04 2.03 2.23 1duvH1 PRO 16 HG3 0.04 0.08 0.18 -0.04 2.03 2.29 1duvH1 PRO 16 HD2 0.04 0.07 0.25 -0.04 3.68 3.99 1duvH1 PRO 16 HD3 0.04 0.19 0.26 -0.04 3.65 4.10 1duvH1 ALA 17 H 0.06 0.12 -0.22 -0.55 8.40 7.82 1duvH1 ALA 17 HA 0.07 0.13 0.46 -0.75 4.34 4.25 1duvH1 ALA 17 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1duvH1 GLU 18 H 0.11 0.10 -0.26 -0.55 8.60 8.00 1duvH1 GLU 18 HA 0.23 0.10 0.50 -0.75 4.29 4.36 1duvH1 GLU 18 HB2 0.18 -0.07 0.25 -0.04 2.09 2.41 1duvH1 GLU 18 HB3 0.17 0.05 0.00 -0.04 1.99 2.17 1duvH1 GLU 18 HG2 -0.26 0.02 0.04 -0.04 2.34 2.10 1duvH1 GLU 18 HG3 0.01 -0.01 0.01 -0.04 2.34 2.32 1duvH1 LEU 19 H 0.19 0.66 -0.05 -0.55 8.37 8.62 1duvH1 LEU 19 HA 0.14 -0.02 0.31 -0.75 4.35 4.02 1duvH1 LEU 19 HB2 0.13 -0.02 0.00 -0.04 1.64 1.72 1duvH1 LEU 19 HB3 0.11 0.17 0.11 -0.04 1.64 1.98 1duvH1 LEU 19 HG 0.06 0.04 -0.31 -0.04 1.64 1.39 1duvH1 LEU 19 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 1duvH1 LEU 19 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1duvH1 ASN 20 H 0.11 0.51 -0.30 -0.55 8.53 8.31 1duvH1 ASN 20 HA 0.10 0.00 0.37 -0.75 4.76 4.48 1duvH1 ASN 20 HB2 0.10 0.11 0.14 -0.04 2.88 3.19 1duvH1 ASN 20 HB3 0.08 0.08 0.14 -0.04 2.79 3.05 1duvH1 ASN 20 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 1duvH1 ASN 20 HD22 0.11 0.01 0.05 -0.04 7.74 7.87 1duvH1 SER 21 H 0.12 0.42 -0.31 -0.55 8.46 8.14 1duvH1 SER 21 HA 0.04 0.01 0.43 -0.75 4.49 4.22 1duvH1 SER 21 HB2 0.24 0.09 0.17 -0.04 3.95 4.41 1duvH1 SER 21 HB3 0.10 -0.05 0.05 -0.04 3.93 4.00 1duvH1 LEU 22 H 0.01 0.60 -0.09 -0.55 8.37 8.35 1duvH1 LEU 22 HA -0.32 0.03 0.39 -0.75 4.35 3.69 1duvH1 LEU 22 HB2 -0.20 0.14 0.15 -0.04 1.64 1.69 1duvH1 LEU 22 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.22 1duvH1 LEU 22 HG -1.78 0.03 -0.05 -0.04 1.64 -0.19 1duvH1 LEU 22 HD13 -0.59 -0.02 -0.08 -0.04 0.93 0.20 1duvH1 LEU 22 HD23 -0.65 -0.00 -0.14 -0.04 0.89 0.06 1duvH1 LEU 23 H -0.03 0.57 -0.18 -0.55 8.37 8.18 1duvH1 LEU 23 HA -0.06 -0.04 0.39 -0.75 4.35 3.89 1duvH1 LEU 23 HB2 0.05 0.18 0.15 -0.04 1.64 1.97 1duvH1 LEU 23 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 1duvH1 LEU 23 HG 0.00 0.22 0.06 -0.04 1.64 1.88 1duvH1 LEU 23 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1duvH1 LEU 23 HD23 -0.03 -0.05 0.02 -0.04 0.89 0.79 1duvH1 GLN 24 H -0.01 0.55 -0.14 -0.55 8.47 8.32 1duvH1 GLN 24 HA -0.03 0.01 0.42 -0.75 4.36 4.01 1duvH1 GLN 24 HB2 -0.02 0.11 0.10 -0.04 2.15 2.30 1duvH1 GLN 24 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1duvH1 GLN 24 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.32 1duvH1 GLN 24 HG3 0.01 0.41 0.15 -0.04 2.39 2.91 1duvH1 GLN 24 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 1duvH1 GLN 24 HE22 0.03 0.01 -0.45 -0.04 7.69 7.24 1duvH1 LEU 25 H -0.07 0.61 -0.16 -0.55 8.37 8.21 1duvH1 LEU 25 HA -0.06 0.02 0.48 -0.75 4.35 4.03 1duvH1 LEU 25 HB2 -0.08 0.04 0.11 -0.04 1.64 1.67 1duvH1 LEU 25 HB3 -0.15 0.14 0.20 -0.04 1.64 1.79 1duvH1 LEU 25 HG -0.12 -0.07 -0.18 -0.04 1.64 1.23 1duvH1 LEU 25 HD13 -0.06 -0.02 0.05 -0.04 0.93 0.86 1duvH1 LEU 25 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 1duvH1 ALA 26 H -0.11 0.60 -0.13 -0.55 8.40 8.22 1duvH1 ALA 26 HA -0.09 0.05 0.38 -0.75 4.34 3.92 1duvH1 ALA 26 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1duvH1 ALA 27 H -0.06 0.62 -0.10 -0.55 8.40 8.31 1duvH1 ALA 27 HA -0.10 -0.03 0.37 -0.75 4.34 3.82 1duvH1 ALA 27 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1duvH1 LYS 28 H -0.06 0.53 -0.28 -0.55 8.42 8.05 1duvH1 LYS 28 HA -0.06 0.02 0.47 -0.75 4.32 3.99 1duvH1 LYS 28 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 1duvH1 LYS 28 HB3 -0.05 0.11 0.18 -0.04 1.79 1.99 1duvH1 LYS 28 HG2 -0.04 -0.05 -0.21 -0.04 1.46 1.12 1duvH1 LYS 28 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1duvH1 LYS 28 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.60 1duvH1 LYS 28 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1duvH1 LYS 28 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1duvH1 LYS 28 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1duvH1 LEU 29 H -0.07 0.71 -0.03 -0.55 8.37 8.43 1duvH1 LEU 29 HA -0.04 -0.00 0.44 -0.75 4.35 3.99 1duvH1 LEU 29 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 1duvH1 LEU 29 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.50 1duvH1 LEU 29 HG -0.06 0.18 0.07 -0.04 1.64 1.79 1duvH1 LEU 29 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.61 1duvH1 LEU 29 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1duvH1 LYS 30 H -0.14 0.65 -0.21 -0.55 8.42 8.16 1duvH1 LYS 30 HA -0.43 -0.04 0.40 -0.75 4.32 3.50 1duvH1 LYS 30 HB2 -0.58 -0.02 0.08 -0.04 1.87 1.31 1duvH1 LYS 30 HB3 -0.27 0.17 0.18 -0.04 1.79 1.83 1duvH1 LYS 30 HG2 -0.31 0.02 -0.18 -0.04 1.46 0.95 1duvH1 LYS 30 HG3 -1.03 -0.07 -0.00 -0.04 1.46 0.31 1duvH1 LYS 30 HD2 -0.37 -0.07 -0.04 -0.04 1.69 1.16 1duvH1 LYS 30 HD3 -0.20 0.05 -0.02 -0.04 1.68 1.46 1duvH1 LYS 30 HE2 -0.11 0.03 -0.04 -0.04 2.99 2.83 1duvH1 LYS 30 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1duvH1 ALA 31 H -0.12 0.57 -0.11 -0.55 8.40 8.20 1duvH1 ALA 31 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 1duvH1 ALA 31 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 1duvH1 ASP 32 H -0.05 0.60 -0.18 -0.55 8.40 8.22 1duvH1 ASP 32 HA -0.02 0.03 0.34 -0.75 4.63 4.22 1duvH1 ASP 32 HB2 -0.02 0.07 0.02 -0.04 2.71 2.74 1duvH1 ASP 32 HB3 -0.02 -0.05 -0.51 -0.04 2.70 2.08 1duvH1 LYS 33 H -0.03 0.58 -0.22 -0.55 8.42 8.20 1duvH1 LYS 33 HA 0.01 -0.01 0.51 -0.75 4.32 4.07 1duvH1 LYS 33 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1duvH1 LYS 33 HB3 0.04 0.14 0.17 -0.04 1.79 2.10 1duvH1 LYS 33 HG2 0.04 0.00 -0.23 -0.04 1.46 1.23 1duvH1 LYS 33 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 1duvH1 LYS 33 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 1duvH1 LYS 33 HD3 0.18 0.00 -0.04 -0.04 1.68 1.79 1duvH1 LYS 33 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1duvH1 LYS 33 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1duvH1 LYS 34 H -0.03 0.51 -0.06 -0.55 8.42 8.29 1duvH1 LYS 34 HA 0.00 0.01 0.42 -0.75 4.32 4.01 1duvH1 LYS 34 HB2 -0.04 0.09 0.12 -0.04 1.87 2.00 1duvH1 LYS 34 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1duvH1 LYS 34 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 1duvH1 LYS 34 HG3 -0.06 0.25 0.07 -0.04 1.46 1.67 1duvH1 LYS 34 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1duvH1 LYS 34 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1duvH1 LYS 34 HE2 -0.12 -0.00 -0.07 -0.04 2.99 2.75 1duvH1 LYS 34 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1duvH1 SER 35 H -0.02 0.29 -0.45 -0.55 8.46 7.74 1duvH1 SER 35 HA -0.01 0.16 0.82 -0.75 4.49 4.71 1duvH1 SER 35 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1duvH1 SER 35 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1duvH1 GLY 36 H -0.00 0.36 -0.26 -0.55 8.43 7.97 1duvH1 GLY 36 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1duvH1 GLY 36 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 1duvH1 LYS 37 H -0.01 0.50 -0.04 -0.55 8.42 8.31 1duvH1 LYS 37 HA -0.00 0.21 0.84 -0.75 4.32 4.61 1duvH1 LYS 37 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1duvH1 LYS 37 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 1duvH1 LYS 37 HG2 -0.01 0.16 -0.33 -0.04 1.46 1.24 1duvH1 LYS 37 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.29 1duvH1 LYS 37 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 1duvH1 LYS 37 HD3 -0.01 0.14 -0.10 -0.04 1.68 1.67 1duvH1 LYS 37 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.98 1duvH1 LYS 37 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1duvH1 GLU 38 H -0.00 0.11 -0.23 -0.55 8.60 7.93 1duvH1 GLU 38 HA -0.01 -0.01 0.34 -0.75 4.29 3.85 1duvH1 GLU 38 HB2 0.00 -0.05 -0.21 -0.04 2.09 1.79 1duvH1 GLU 38 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 1duvH1 GLU 38 HG2 0.01 0.06 -0.38 -0.04 2.34 1.98 1duvH1 GLU 38 HG3 -0.00 0.02 -0.24 -0.04 2.34 2.08 1duvH1 GLU 39 H -0.01 0.14 0.14 -0.55 8.60 8.32 1duvH1 GLU 39 HA 0.00 0.13 0.78 -0.75 4.29 4.45 1duvH1 ALA 40 H 0.01 0.17 0.09 -0.55 8.40 8.13 1duvH1 ALA 40 HA 0.02 0.00 0.49 -0.75 4.34 4.09 1duvH1 ALA 40 HB3 0.03 0.05 -0.04 -0.04 1.41 1.40 1duvH1 LYS 41 H 0.02 0.11 0.28 -0.55 8.42 8.27 1duvH1 LYS 41 HA 0.03 0.19 0.89 -0.75 4.32 4.67 1duvH1 LYS 41 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 1duvH1 LYS 41 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1duvH1 LYS 41 HG2 0.00 0.20 -0.08 -0.04 1.46 1.54 1duvH1 LYS 41 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1duvH1 LYS 41 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1duvH1 LYS 41 HD3 0.01 0.08 -0.26 -0.04 1.68 1.47 1duvH1 LYS 41 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.89 1duvH1 LYS 41 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1duvH1 LEU 42 H 0.04 0.33 0.16 -0.55 8.37 8.35 1duvH1 LEU 42 HA 0.07 0.27 0.87 -0.75 4.35 4.81 1duvH1 LEU 42 HB2 0.05 0.04 -0.03 -0.04 1.64 1.67 1duvH1 LEU 42 HB3 0.08 -0.06 0.06 -0.04 1.64 1.68 1duvH1 LEU 42 HG 0.02 -0.12 -0.13 -0.04 1.64 1.37 1duvH1 LEU 42 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1duvH1 LEU 42 HD23 0.08 0.07 -0.28 -0.04 0.89 0.72 1duvH1 THR 43 H 0.05 0.07 -0.32 -0.55 8.28 7.53 1duvH1 THR 43 HA 0.06 0.15 0.32 -0.75 4.39 4.17 1duvH1 THR 43 HB 0.04 -0.01 0.02 -0.04 4.32 4.34 1duvH1 THR 43 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1duvH1 GLY 44 H 0.06 0.38 0.24 -0.55 8.43 8.57 1duvH1 GLY 44 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 1duvH1 GLY 44 HA3 0.05 0.07 0.48 -0.51 4.01 4.10 1duvH1 LYS 45 H 0.08 0.54 -0.32 -0.55 8.42 8.16 1duvH1 LYS 45 HA 0.09 0.08 0.61 -0.75 4.32 4.35 1duvH1 LYS 45 HB2 0.11 0.11 0.09 -0.04 1.87 2.15 1duvH1 LYS 45 HB3 0.15 -0.08 -0.06 -0.04 1.79 1.77 1duvH1 LYS 45 HG2 0.10 0.08 -0.22 -0.04 1.46 1.38 1duvH1 LYS 45 HG3 0.13 -0.02 -0.02 -0.04 1.46 1.50 1duvH1 LYS 45 HD2 0.13 -0.04 0.03 -0.04 1.69 1.77 1duvH1 LYS 45 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.70 1duvH1 LYS 45 HE2 0.15 0.13 0.05 -0.04 2.99 3.28 1duvH1 LYS 45 HE3 0.13 -0.03 0.04 -0.04 2.99 3.09 1duvH1 ASN 46 H 0.11 0.19 0.25 -0.55 8.53 8.54 1duvH1 ASN 46 HA 0.17 0.18 0.92 -0.75 4.76 5.28 1duvH1 ASN 46 HB2 -0.00 0.05 0.21 -0.04 2.88 3.10 1duvH1 ASN 46 HB3 0.07 -0.04 -0.02 -0.04 2.79 2.75 1duvH1 ASN 46 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1duvH1 ASN 46 HD22 -0.05 0.08 0.06 -0.04 7.74 7.79 1duvH1 ILE 47 H 0.27 0.63 0.33 -0.55 8.25 8.93 1duvH1 ILE 47 HA 0.27 0.23 1.11 -0.75 4.18 5.03 1duvH1 ILE 47 HB 0.22 0.03 0.02 -0.04 1.89 2.11 1duvH1 ILE 47 HG12 0.42 0.03 -0.20 -0.04 1.49 1.70 1duvH1 ILE 47 HG13 0.25 -0.11 -0.77 -0.04 1.21 0.54 1duvH1 ILE 47 HG23 0.40 -0.02 -0.30 -0.04 0.93 0.96 1duvH1 ILE 47 HD13 0.22 0.01 -0.19 -0.04 0.88 0.88 1duvH1 ALA 48 H -0.14 0.61 0.38 -0.55 8.40 8.70 1duvH1 ALA 48 HA -0.39 0.10 0.90 -0.75 4.34 4.20 1duvH1 ALA 48 HB3 -0.94 0.01 0.10 -0.04 1.41 0.53 1duvH1 LEU 49 H -0.04 0.85 0.34 -0.55 8.37 8.98 1duvH1 LEU 49 HA -0.10 0.12 1.01 -0.75 4.35 4.62 1duvH1 LEU 49 HB2 0.30 -0.07 0.17 -0.04 1.64 2.00 1duvH1 LEU 49 HB3 0.40 -0.03 -0.05 -0.04 1.64 1.91 1duvH1 LEU 49 HG 0.13 0.04 -0.28 -0.04 1.64 1.49 1duvH1 LEU 49 HD13 0.23 -0.01 -0.18 -0.04 0.93 0.92 1duvH1 LEU 49 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 1duvH1 ILE 50 H -0.19 0.73 0.23 -0.55 8.25 8.48 1duvH1 ILE 50 HA -0.09 0.20 0.81 -0.75 4.18 4.34 1duvH1 ILE 50 HB -0.03 0.03 0.28 -0.04 1.89 2.13 1duvH1 ILE 50 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.36 1duvH1 ILE 50 HG13 -0.10 0.00 -0.08 -0.04 1.21 0.99 1duvH1 ILE 50 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1duvH1 ILE 50 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1duvH1 PHE 51 H -0.00 0.85 0.30 -0.55 8.34 8.93 1duvH1 PHE 51 HA -0.16 0.07 0.99 -0.75 4.62 4.76 1duvH1 PHE 51 HB2 0.08 0.00 0.08 -0.04 3.15 3.27 1duvH1 PHE 51 HB3 0.06 0.17 0.06 -0.04 3.06 3.30 1duvH1 PHE 51 HD2 0.11 0.11 -0.23 -0.04 7.28 7.23 1duvH1 PHE 51 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 1duvH1 PHE 51 HZ 0.03 0.01 -0.38 -0.04 7.32 6.95 1duvH1 GLU 52 H -0.21 0.68 0.25 -0.55 8.60 8.78 1duvH1 GLU 52 HA 0.07 0.21 0.81 -0.75 4.29 4.63 1duvH1 GLU 52 HB2 0.00 -0.09 0.18 -0.04 2.09 2.15 1duvH1 GLU 52 HB3 0.24 -0.03 0.17 -0.04 1.99 2.33 1duvH1 GLU 52 HG2 0.04 0.09 -0.21 -0.04 2.34 2.22 1duvH1 GLU 52 HG3 -0.11 0.04 -0.05 -0.04 2.34 2.19 1duvH1 LYS 53 H 0.05 0.18 -0.05 -0.55 8.42 8.04 1duvH1 LYS 53 HA 0.03 0.14 0.69 -0.75 4.32 4.43 1duvH1 LYS 53 HB2 -0.09 0.02 -0.10 -0.04 1.87 1.66 1duvH1 LYS 53 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 1duvH1 LYS 53 HG2 -0.27 0.02 -0.11 -0.04 1.46 1.07 1duvH1 LYS 53 HG3 -0.44 -0.10 -0.46 -0.04 1.46 0.42 1duvH1 LYS 53 HD2 -0.30 0.07 -0.16 -0.04 1.69 1.26 1duvH1 LYS 53 HD3 -0.22 -0.08 -0.13 -0.04 1.68 1.22 1duvH1 LYS 53 HE2 -0.60 0.02 -0.22 -0.04 2.99 2.14 1duvH1 LYS 53 HE3 -1.49 -0.14 -0.40 -0.04 2.99 0.92 1duvH1 ASP 54 H 0.04 0.05 0.10 -0.55 8.40 8.05 1duvH1 ASP 54 HA 0.04 0.13 0.42 -0.75 4.63 4.47 1duvH1 ASP 54 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 1duvH1 ASP 54 HB3 0.01 -0.01 0.04 -0.04 2.70 2.71 1duvH1 SER 55 H -0.07 0.25 0.16 -0.55 8.46 8.26 1duvH1 SER 55 HA -0.01 -0.00 0.49 -0.75 4.49 4.22 1duvH1 SER 55 HB2 0.13 0.28 -0.16 -0.04 3.95 4.15 1duvH1 SER 55 HB3 -0.50 0.08 -0.10 -0.04 3.93 3.37 1duvH1 THR 56 H -0.01 0.06 0.13 -0.55 8.28 7.91 1duvH1 THR 56 HA -0.09 0.28 0.90 -0.75 4.39 4.74 1duvH1 THR 56 HB 0.00 -0.09 0.18 -0.04 4.32 4.37 1duvH1 THR 56 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1duvH1 ARG 57 H 0.03 0.11 0.16 -0.55 8.46 8.21 1duvH1 ARG 57 HA 0.02 0.14 0.32 -0.75 4.34 4.07 1duvH1 ARG 57 HB2 0.07 -0.06 0.18 -0.04 1.90 2.05 1duvH1 ARG 57 HB3 0.06 0.10 -0.05 -0.04 1.80 1.87 1duvH1 ARG 57 HG2 0.04 0.12 0.06 -0.04 1.67 1.85 1duvH1 ARG 57 HG3 0.05 -0.07 0.05 -0.04 1.67 1.66 1duvH1 ARG 57 HD2 0.05 0.15 0.09 -0.04 3.22 3.48 1duvH1 ARG 57 HD3 0.05 0.01 0.06 -0.04 3.22 3.29 1duvH1 THR 58 H 0.13 0.05 -0.04 -0.55 8.28 7.87 1duvH1 THR 58 HA 0.23 0.13 0.39 -0.75 4.39 4.38 1duvH1 THR 58 HB 0.36 -0.05 0.07 -0.04 4.32 4.66 1duvH1 THR 58 HG23 0.47 0.07 -0.04 -0.04 1.22 1.67 1duvH1 ARG 59 H -0.00 -0.03 -0.40 -0.55 8.46 7.48 1duvH1 ARG 59 HA 0.06 0.07 0.25 -0.75 4.34 3.97 1duvH1 ARG 59 HB2 -0.86 -0.01 -0.06 -0.04 1.90 0.93 1duvH1 ARG 59 HB3 -0.27 0.03 -0.16 -0.04 1.80 1.36 1duvH1 ARG 59 HG2 -0.45 0.05 -0.05 -0.04 1.67 1.17 1duvH1 ARG 59 HG3 -0.23 0.03 -0.43 -0.04 1.67 1.00 1duvH1 ARG 59 HD2 -0.24 -0.03 -0.06 -0.04 3.22 2.86 1duvH1 ARG 59 HD3 -1.00 -0.00 -0.06 -0.04 3.22 2.11 1duvH1 CYS 60 H -0.04 0.60 -0.12 -0.55 8.50 8.39 1duvH1 CYS 60 HA -0.02 0.03 0.41 -0.75 4.58 4.24 1duvH1 CYS 60 HB2 -0.02 0.06 0.07 -0.04 2.97 3.04 1duvH1 CYS 60 HB3 -0.02 -0.01 0.00 -0.04 2.97 2.90 1duvH1 SER 61 H 0.03 0.54 -0.26 -0.55 8.46 8.23 1duvH1 SER 61 HA -0.11 -0.01 0.41 -0.75 4.49 4.03 1duvH1 SER 61 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1duvH1 SER 61 HB3 -0.22 0.02 -0.15 -0.04 3.93 3.55 1duvH1 PHE 62 H 0.23 0.54 -0.12 -0.55 8.34 8.43 1duvH1 PHE 62 HA -0.10 0.05 0.35 -0.75 4.62 4.15 1duvH1 PHE 62 HB2 0.11 0.11 0.09 -0.04 3.15 3.42 1duvH1 PHE 62 HB3 0.04 -0.01 -0.13 -0.04 3.06 2.93 1duvH1 PHE 62 HD2 0.02 0.15 -0.05 -0.04 7.28 7.36 1duvH1 PHE 62 HE2 -0.23 -0.01 -0.10 -0.04 7.38 6.99 1duvH1 PHE 62 HZ 0.02 -0.03 -0.14 -0.04 7.32 7.14 1duvH1 GLU 63 H 0.05 0.45 -0.24 -0.55 8.60 8.31 1duvH1 GLU 63 HA -0.31 0.04 0.32 -0.75 4.29 3.58 1duvH1 GLU 63 HB2 -0.03 0.02 0.13 -0.04 2.09 2.18 1duvH1 GLU 63 HB3 -0.08 -0.01 -0.05 -0.04 1.99 1.81 1duvH1 GLU 63 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.17 1duvH1 GLU 63 HG3 -0.02 0.08 -0.10 -0.04 2.34 2.26 1duvH1 VAL 64 H -0.06 0.76 0.00 -0.55 8.24 8.40 1duvH1 VAL 64 HA 0.10 0.02 0.38 -0.75 4.13 3.88 1duvH1 VAL 64 HB -0.06 0.04 0.13 -0.04 2.12 2.20 1duvH1 VAL 64 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 1duvH1 VAL 64 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1duvH1 ALA 65 H -0.14 0.65 -0.14 -0.55 8.40 8.23 1duvH1 ALA 65 HA -0.10 -0.01 0.31 -0.75 4.34 3.78 1duvH1 ALA 65 HB3 -0.24 -0.00 0.04 -0.04 1.41 1.17 1duvH1 ALA 66 H -0.16 0.55 -0.32 -0.55 8.40 7.92 1duvH1 ALA 66 HA -0.04 -0.02 0.25 -0.75 4.34 3.77 1duvH1 ALA 66 HB3 -0.12 -0.00 -0.11 -0.04 1.41 1.14 1duvH1 TYR 67 H -0.26 0.58 -0.10 -0.55 8.29 7.96 1duvH1 TYR 67 HA 0.03 0.21 0.37 -0.75 4.56 4.42 1duvH1 TYR 67 HB2 0.01 0.01 0.11 -0.04 3.06 3.15 1duvH1 TYR 67 HB3 0.02 -0.05 0.01 -0.04 2.98 2.91 1duvH1 TYR 67 HD2 0.03 0.10 -0.05 -0.04 7.15 7.18 1duvH1 TYR 67 HE2 0.04 -0.10 -0.01 -0.04 6.85 6.74 1duvH1 ASP 68 H 0.08 0.67 -0.11 -0.55 8.40 8.49 1duvH1 ASP 68 HA 0.06 -0.01 0.38 -0.75 4.63 4.31 1duvH1 ASP 68 HB2 0.00 0.13 0.10 -0.04 2.71 2.91 1duvH1 ASP 68 HB3 0.02 -0.06 -0.06 -0.04 2.70 2.56 1duvH1 GLN 69 H 0.02 0.46 -0.37 -0.55 8.47 8.03 1duvH1 GLN 69 HA 0.02 0.04 0.60 -0.75 4.36 4.26 1duvH1 GLN 69 HB2 -0.00 0.22 0.11 -0.04 2.15 2.43 1duvH1 GLN 69 HB3 0.01 -0.21 0.17 -0.04 2.02 1.96 1duvH1 GLN 69 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1duvH1 GLN 69 HG3 -0.04 -0.00 -0.01 -0.04 2.39 2.29 1duvH1 GLN 69 HE21 -0.01 0.24 -0.11 -0.04 6.97 7.05 1duvH1 GLN 69 HE22 -0.01 -0.02 -0.18 -0.04 7.69 7.44 1duvH1 GLY 70 H 0.08 0.55 -0.47 -0.55 8.43 8.04 1duvH1 GLY 70 HA2 0.07 0.04 0.29 -0.51 4.01 3.91 1duvH1 GLY 70 HA3 0.06 -0.06 0.41 -0.51 4.01 3.90 1duvH1 ALA 71 H 0.09 0.39 -0.28 -0.55 8.40 8.04 1duvH1 ALA 71 HA 0.11 0.16 0.70 -0.75 4.34 4.54 1duvH1 ALA 71 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.42 1duvH1 ARG 72 H 0.14 0.61 0.35 -0.55 8.46 9.01 1duvH1 ARG 72 HA 0.28 0.11 0.76 -0.75 4.34 4.73 1duvH1 ARG 72 HB2 0.14 0.03 0.06 -0.04 1.90 2.09 1duvH1 ARG 72 HB3 0.17 -0.03 0.06 -0.04 1.80 1.96 1duvH1 ARG 72 HG2 0.13 0.06 -0.40 -0.04 1.67 1.42 1duvH1 ARG 72 HG3 0.10 -0.02 -0.06 -0.04 1.67 1.64 1duvH1 ARG 72 HD2 0.12 -0.06 0.01 -0.04 3.22 3.24 1duvH1 ARG 72 HD3 0.25 0.01 0.08 -0.04 3.22 3.53 1duvH1 VAL 73 H 0.23 0.21 0.18 -0.55 8.24 8.32 1duvH1 VAL 73 HA 0.18 0.36 1.07 -0.75 4.13 4.99 1duvH1 VAL 73 HB 0.11 -0.02 -0.08 -0.04 2.12 2.09 1duvH1 VAL 73 HG13 -0.04 0.02 -0.34 -0.04 0.97 0.56 1duvH1 VAL 73 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 1duvH1 THR 74 H 0.12 0.57 0.33 -0.55 8.28 8.75 1duvH1 THR 74 HA 0.17 0.17 0.92 -0.75 4.39 4.90 1duvH1 THR 74 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1duvH1 THR 74 HG23 0.11 -0.00 -0.17 -0.04 1.22 1.11 1duvH1 TYR 75 H 0.23 0.20 0.08 -0.55 8.29 8.26 1duvH1 TYR 75 HA 0.10 0.17 0.83 -0.75 4.56 4.91 1duvH1 TYR 75 HB2 0.06 0.01 0.02 -0.04 3.06 3.11 1duvH1 TYR 75 HB3 0.06 0.01 0.16 -0.04 2.98 3.16 1duvH1 TYR 75 HD2 0.09 0.03 -0.04 -0.04 7.15 7.19 1duvH1 TYR 75 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.58 1duvH1 LEU 76 H -0.15 0.81 0.27 -0.55 8.37 8.76 1duvH1 LEU 76 HA -0.22 0.12 0.80 -0.75 4.35 4.30 1duvH1 LEU 76 HB2 -0.11 -0.04 0.16 -0.04 1.64 1.61 1duvH1 LEU 76 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 1duvH1 LEU 76 HG -0.07 -0.00 -0.40 -0.04 1.64 1.13 1duvH1 LEU 76 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1duvH1 LEU 76 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1duvH1 GLY 77 H -0.57 0.17 0.03 -0.55 8.43 7.52 1duvH1 GLY 77 HA2 -0.31 0.08 0.53 -0.51 4.01 3.81 1duvH1 GLY 77 HA3 -0.27 -0.02 0.38 -0.51 4.01 3.59 1duvH1 PRO 78 HA 0.06 0.08 0.48 -0.51 4.44 4.55 1duvH1 PRO 78 HB2 0.06 -0.03 -0.05 -0.04 2.28 2.22 1duvH1 PRO 78 HB3 0.08 0.04 -0.01 -0.04 2.02 2.09 1duvH1 PRO 78 HG2 0.09 -0.09 -0.20 -0.04 2.03 1.80 1duvH1 PRO 78 HG3 0.11 0.01 -0.44 -0.04 2.03 1.67 1duvH1 PRO 78 HD2 0.11 0.04 0.14 -0.04 3.68 3.93 1duvH1 PRO 78 HD3 0.17 0.10 0.16 -0.04 3.65 4.04 1duvH1 SER 79 H 0.01 0.11 -0.45 -0.55 8.46 7.58 1duvH1 SER 79 HA 0.01 0.19 0.76 -0.75 4.49 4.69 1duvH1 SER 79 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1duvH1 SER 79 HB3 0.00 0.01 -0.14 -0.04 3.93 3.76 1duvH1 GLY 80 H 0.02 0.18 0.12 -0.55 8.43 8.21 1duvH1 GLY 80 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 1duvH1 GLY 80 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 1duvH1 SER 81 H 0.07 0.14 -0.22 -0.55 8.46 7.91 1duvH1 SER 81 HA 0.03 0.26 0.85 -0.75 4.49 4.88 1duvH1 SER 81 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1duvH1 SER 81 HB3 -0.01 0.09 -0.08 -0.04 3.93 3.89 1duvH1 GLN 82 H -0.02 0.18 0.10 -0.55 8.47 8.18 1duvH1 GLN 82 HA -0.26 0.18 0.57 -0.75 4.36 4.09 1duvH1 GLN 82 HB2 -0.09 0.01 -0.07 -0.04 2.15 1.96 1duvH1 GLN 82 HB3 -0.15 -0.01 -0.04 -0.04 2.02 1.77 1duvH1 GLN 82 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 1duvH1 GLN 82 HG3 -0.03 0.06 -0.04 -0.04 2.39 2.33 1duvH1 GLN 82 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1duvH1 GLN 82 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 1duvH1 ILE 83 H -0.04 0.04 -0.20 -0.55 8.25 7.50 1duvH1 ILE 83 HA -0.07 0.04 0.32 -0.75 4.18 3.72 1duvH1 ILE 83 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 1duvH1 ILE 83 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 1duvH1 ILE 83 HG13 -0.02 -0.11 0.03 -0.04 1.21 1.07 1duvH1 ILE 83 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 1duvH1 ILE 83 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.82 1duvH1 GLY 84 H -0.06 0.41 0.18 -0.55 8.43 8.42 1duvH1 GLY 84 HA2 -0.01 -0.06 0.40 -0.51 4.01 3.83 1duvH1 GLY 84 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1duvH1 HIS 85 H 0.02 0.44 -0.18 -0.55 8.41 8.15 1duvH1 HIS 85 HA -0.02 0.10 0.61 -0.75 4.63 4.57 1duvH1 HIS 85 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.26 1duvH1 HIS 85 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 1duvH1 HIS 85 HD2 0.00 0.17 0.01 -0.04 6.97 7.11 1duvH1 HIS 85 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1duvH1 LYS 86 H -0.64 0.46 -0.00 -0.55 8.42 7.69 1duvH1 LYS 86 HA -0.08 0.26 1.03 -0.75 4.32 4.78 1duvH1 LYS 86 HB2 -0.40 -0.01 0.08 -0.04 1.87 1.49 1duvH1 LYS 86 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.64 1duvH1 LYS 86 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1duvH1 LYS 86 HG3 0.13 -0.01 -0.16 -0.04 1.46 1.38 1duvH1 LYS 86 HD2 0.06 0.00 -0.02 -0.04 1.69 1.69 1duvH1 LYS 86 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 1duvH1 LYS 86 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1duvH1 LYS 86 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1duvH1 GLU 87 H -0.18 0.17 -0.12 -0.55 8.60 7.93 1duvH1 GLU 87 HA -0.08 0.15 0.83 -0.75 4.29 4.44 1duvH1 GLU 87 HB2 -0.09 0.09 -0.32 -0.04 2.09 1.72 1duvH1 GLU 87 HB3 -0.11 -0.10 -0.24 -0.04 1.99 1.50 1duvH1 GLU 87 HG2 -0.07 -0.00 -0.23 -0.04 2.34 2.00 1duvH1 GLU 87 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1duvH1 SER 88 H -0.07 0.18 0.10 -0.55 8.46 8.12 1duvH1 SER 88 HA -0.07 0.14 0.41 -0.75 4.49 4.22 1duvH1 SER 88 HB2 -0.10 -0.03 0.14 -0.04 3.95 3.92 1duvH1 SER 88 HB3 -0.07 0.16 0.12 -0.04 3.93 4.09 1duvH1 ILE 89 H -0.09 0.19 0.19 -0.55 8.25 7.99 1duvH1 ILE 89 HA -0.09 0.11 0.44 -0.75 4.18 3.89 1duvH1 ILE 89 HB -0.10 -0.00 0.13 -0.04 1.89 1.87 1duvH1 ILE 89 HG12 -0.23 0.13 0.00 -0.04 1.49 1.35 1duvH1 ILE 89 HG13 -0.16 0.03 -0.11 -0.04 1.21 0.92 1duvH1 ILE 89 HG23 -0.13 0.02 0.01 -0.04 0.93 0.78 1duvH1 ILE 89 HD13 -0.19 -0.00 -0.03 -0.04 0.88 0.62 1duvH1 LYS 90 H -0.18 0.04 -0.15 -0.55 8.42 7.57 1duvH1 LYS 90 HA -0.37 0.17 0.29 -0.75 4.32 3.65 1duvH1 LYS 90 HB2 -0.28 -0.11 0.05 -0.04 1.87 1.49 1duvH1 LYS 90 HB3 -0.43 0.12 -0.12 -0.04 1.79 1.32 1duvH1 LYS 90 HG2 -1.78 0.12 -0.00 -0.04 1.46 -0.24 1duvH1 LYS 90 HG3 -0.50 -0.08 -0.01 -0.04 1.46 0.83 1duvH1 LYS 90 HD2 -0.36 0.03 -0.01 -0.04 1.69 1.31 1duvH1 LYS 90 HD3 -0.26 -0.06 -0.00 -0.04 1.68 1.31 1duvH1 LYS 90 HE2 -0.32 -0.02 -0.06 -0.04 2.99 2.55 1duvH1 LYS 90 HE3 -0.59 0.08 -0.03 -0.04 2.99 2.40 1duvH1 ASP 91 H -0.13 -0.02 -0.38 -0.55 8.40 7.32 1duvH1 ASP 91 HA -0.07 0.16 0.43 -0.75 4.63 4.39 1duvH1 ASP 91 HB2 -0.07 0.01 0.06 -0.04 2.71 2.66 1duvH1 ASP 91 HB3 -0.05 0.06 -0.04 -0.04 2.70 2.63 1duvH1 THR 92 H -0.08 0.52 -0.13 -0.55 8.28 8.04 1duvH1 THR 92 HA -0.03 0.01 0.31 -0.75 4.39 3.92 1duvH1 THR 92 HB -0.07 0.05 0.11 -0.04 4.32 4.38 1duvH1 THR 92 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 1duvH1 ALA 93 H -0.07 0.53 -0.31 -0.55 8.40 8.00 1duvH1 ALA 93 HA -0.04 -0.02 0.34 -0.75 4.34 3.87 1duvH1 ALA 93 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.32 1duvH1 ARG 94 H -0.02 0.30 -0.24 -0.55 8.46 7.94 1duvH1 ARG 94 HA 0.03 0.25 0.49 -0.75 4.34 4.36 1duvH1 ARG 94 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 1duvH1 ARG 94 HB3 0.02 -0.05 0.05 -0.04 1.80 1.79 1duvH1 ARG 94 HG2 0.10 0.14 0.06 -0.04 1.67 1.93 1duvH1 ARG 94 HG3 0.10 0.02 0.06 -0.04 1.67 1.80 1duvH1 ARG 94 HD2 0.07 -0.03 0.00 -0.04 3.22 3.22 1duvH1 ARG 94 HD3 0.27 -0.03 0.01 -0.04 3.22 3.42 1duvH1 VAL 95 H -0.00 0.36 -0.24 -0.55 8.24 7.80 1duvH1 VAL 95 HA 0.01 0.09 0.53 -0.75 4.13 4.01 1duvH1 VAL 95 HB 0.01 0.00 0.12 -0.04 2.12 2.21 1duvH1 VAL 95 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.80 1duvH1 VAL 95 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1duvH1 LEU 96 H 0.02 0.59 0.05 -0.55 8.37 8.49 1duvH1 LEU 96 HA 0.19 -0.00 0.41 -0.75 4.35 4.20 1duvH1 LEU 96 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 1duvH1 LEU 96 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 1duvH1 LEU 96 HG -0.00 0.13 0.09 -0.04 1.64 1.82 1duvH1 LEU 96 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.68 1duvH1 LEU 96 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1duvH1 GLY 97 H 0.03 0.52 -0.20 -0.55 8.43 8.23 1duvH1 GLY 97 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 1duvH1 GLY 97 HA3 0.01 0.47 0.40 -0.51 4.01 4.37 1duvH1 ARG 98 H 0.03 0.25 -0.61 -0.55 8.46 7.58 1duvH1 ARG 98 HA 0.00 0.12 0.61 -0.75 4.34 4.32 1duvH1 ARG 98 HB2 0.01 0.07 0.07 -0.04 1.90 2.00 1duvH1 ARG 98 HB3 0.00 -0.11 0.13 -0.04 1.80 1.79 1duvH1 ARG 98 HG2 0.01 0.39 0.14 -0.04 1.67 2.17 1duvH1 ARG 98 HG3 0.01 -0.15 0.09 -0.04 1.67 1.57 1duvH1 ARG 98 HD2 0.00 0.07 -0.06 -0.04 3.22 3.19 1duvH1 ARG 98 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1duvH1 MET 99 H 0.05 0.31 -0.21 -0.55 8.47 8.08 1duvH1 MET 99 HA -0.10 0.18 0.97 -0.75 4.52 4.82 1duvH1 MET 99 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1duvH1 MET 99 HB3 -0.34 -0.09 0.02 -0.04 2.03 1.58 1duvH1 MET 99 HG2 -0.05 0.04 -0.09 -0.04 2.63 2.48 1duvH1 MET 99 HG3 0.00 0.08 -0.23 -0.04 2.56 2.37 1duvH1 MET 99 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1duvH1 TYR 100 H 0.15 0.56 0.21 -0.55 8.29 8.66 1duvH1 TYR 100 HA 0.03 0.17 1.00 -0.75 4.56 5.00 1duvH1 TYR 100 HB2 -0.01 0.05 0.02 -0.04 3.06 3.07 1duvH1 TYR 100 HB3 0.02 -0.00 0.18 -0.04 2.98 3.14 1duvH1 TYR 100 HD2 0.03 0.06 -0.34 -0.04 7.15 6.87 1duvH1 TYR 100 HE2 0.04 -0.03 -0.18 -0.04 6.85 6.65 1duvH1 ASP 101 H 0.19 0.64 0.42 -0.55 8.40 9.11 1duvH1 ASP 101 HA 0.04 0.21 0.78 -0.75 4.63 4.91 1duvH1 ASP 101 HB2 0.15 -0.02 0.15 -0.04 2.71 2.95 1duvH1 ASP 101 HB3 0.11 0.04 0.15 -0.04 2.70 2.96 1duvH1 GLY 102 H 0.13 0.19 0.19 -0.55 8.43 8.40 1duvH1 GLY 102 HA2 -0.31 0.29 0.53 -0.51 4.01 4.02 1duvH1 GLY 102 HA3 -0.08 -0.02 0.23 -0.51 4.01 3.64 1duvH1 ILE 103 H -0.86 0.67 0.24 -0.55 8.25 7.76 1duvH1 ILE 103 HA -0.16 0.22 1.14 -0.75 4.18 4.63 1duvH1 ILE 103 HB -0.24 -0.02 0.03 -0.04 1.89 1.62 1duvH1 ILE 103 HG12 -0.14 -0.02 -0.16 -0.04 1.49 1.12 1duvH1 ILE 103 HG13 -0.14 -0.00 -0.64 -0.04 1.21 0.39 1duvH1 ILE 103 HG23 -0.12 -0.03 -0.19 -0.04 0.93 0.54 1duvH1 ILE 103 HD13 -0.08 -0.00 -0.20 -0.04 0.88 0.56 1duvH1 GLN 104 H -0.04 0.73 0.39 -0.55 8.47 8.99 1duvH1 GLN 104 HA 0.14 0.13 0.97 -0.75 4.36 4.84 1duvH1 GLN 104 HB2 -0.35 0.04 0.02 -0.04 2.15 1.82 1duvH1 GLN 104 HB3 -0.38 -0.07 0.15 -0.04 2.02 1.68 1duvH1 GLN 104 HG2 -0.36 0.05 -0.01 -0.04 2.40 2.04 1duvH1 GLN 104 HG3 -2.18 -0.01 -0.09 -0.04 2.39 0.07 1duvH1 GLN 104 HE21 -1.52 0.15 -0.34 -0.04 6.97 5.22 1duvH1 GLN 104 HE22 -0.54 -0.11 -0.25 -0.04 7.69 6.74 1duvH1 TYR 105 H 0.01 0.68 0.37 -0.55 8.29 8.80 1duvH1 TYR 105 HA -0.27 0.31 1.03 -0.75 4.56 4.88 1duvH1 TYR 105 HB2 -0.13 0.08 -0.16 -0.04 3.06 2.80 1duvH1 TYR 105 HB3 -0.09 -0.02 0.03 -0.04 2.98 2.86 1duvH1 TYR 105 HD2 -0.08 0.01 -0.18 -0.04 7.15 6.86 1duvH1 TYR 105 HE2 -0.02 -0.03 -0.19 -0.04 6.85 6.56 1duvH1 ARG 106 H -0.88 0.63 0.24 -0.55 8.46 7.90 1duvH1 ARG 106 HA -0.34 0.22 0.83 -0.75 4.34 4.29 1duvH1 ARG 106 HB2 -0.37 0.03 -0.07 -0.04 1.90 1.45 1duvH1 ARG 106 HB3 -0.69 0.01 0.19 -0.04 1.80 1.27 1duvH1 ARG 106 HG2 -0.17 -0.19 -0.30 -0.04 1.67 0.96 1duvH1 ARG 106 HG3 -0.19 0.13 -0.06 -0.04 1.67 1.51 1duvH1 ARG 106 HD2 0.43 -0.00 -0.12 -0.04 3.22 3.49 1duvH1 ARG 106 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.09 1duvH1 GLY 107 H -0.27 0.74 0.25 -0.55 8.43 8.60 1duvH1 GLY 107 HA2 -0.32 0.05 0.40 -0.51 4.01 3.63 1duvH1 GLY 107 HA3 -0.22 -0.05 0.34 -0.51 4.01 3.57 1duvH1 TYR 108 H 0.37 0.12 0.07 -0.55 8.29 8.30 1duvH1 TYR 108 HA 0.03 0.21 0.74 -0.75 4.56 4.79 1duvH1 TYR 108 HB2 0.07 0.02 0.23 -0.04 3.06 3.34 1duvH1 TYR 108 HB3 0.03 -0.02 0.22 -0.04 2.98 3.17 1duvH1 TYR 108 HD2 0.04 -0.03 0.03 -0.04 7.15 7.14 1duvH1 TYR 108 HE2 0.02 0.12 0.02 -0.04 6.85 6.97 1duvH1 GLY 109 H 0.22 0.19 0.18 -0.55 8.43 8.47 1duvH1 GLY 109 HA2 0.08 0.04 0.47 -0.51 4.01 4.09 1duvH1 GLY 109 HA3 0.08 0.10 0.42 -0.51 4.01 4.10 1duvH1 GLN 110 H 0.08 0.18 0.26 -0.55 8.47 8.44 1duvH1 GLN 110 HA 0.10 0.11 0.46 -0.75 4.36 4.28 1duvH1 GLN 110 HB2 0.19 -0.08 0.18 -0.04 2.15 2.40 1duvH1 GLN 110 HB3 0.11 0.03 0.10 -0.04 2.02 2.22 1duvH1 GLN 110 HG2 0.15 0.07 -0.04 -0.04 2.40 2.54 1duvH1 GLN 110 HG3 0.05 0.00 -0.10 -0.04 2.39 2.30 1duvH1 GLN 110 HE21 -0.03 0.41 0.01 -0.04 6.97 7.32 1duvH1 GLN 110 HE22 -0.05 -0.01 -0.08 -0.04 7.69 7.52 1duvH1 GLU 111 H 0.04 0.03 -0.29 -0.55 8.60 7.83 1duvH1 GLU 111 HA -0.01 0.15 0.44 -0.75 4.29 4.11 1duvH1 GLU 111 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 1duvH1 GLU 111 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1duvH1 GLU 111 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1duvH1 GLU 111 HG3 0.00 0.10 -0.02 -0.04 2.34 2.38 1duvH1 ILE 112 H -0.01 0.32 -0.33 -0.55 8.25 7.69 1duvH1 ILE 112 HA -0.11 0.07 0.42 -0.75 4.18 3.81 1duvH1 ILE 112 HB -0.06 0.09 0.03 -0.04 1.89 1.92 1duvH1 ILE 112 HG12 0.05 -0.08 0.09 -0.04 1.49 1.51 1duvH1 ILE 112 HG13 0.09 -0.01 0.05 -0.04 1.21 1.29 1duvH1 ILE 112 HG23 -0.26 0.00 -0.11 -0.04 0.93 0.53 1duvH1 ILE 112 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1duvH1 VAL 113 H -0.12 0.21 -0.14 -0.55 8.24 7.65 1duvH1 VAL 113 HA -0.46 0.08 0.34 -0.75 4.13 3.34 1duvH1 VAL 113 HB 0.06 -0.04 0.00 -0.04 2.12 2.10 1duvH1 VAL 113 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 1duvH1 VAL 113 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1duvH1 GLU 114 H -0.08 0.37 -0.29 -0.55 8.60 8.06 1duvH1 GLU 114 HA -0.11 0.07 0.41 -0.75 4.29 3.90 1duvH1 GLU 114 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1duvH1 GLU 114 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 1duvH1 GLU 114 HG2 -0.03 0.20 0.03 -0.04 2.34 2.50 1duvH1 GLU 114 HG3 -0.02 -0.08 -0.09 -0.04 2.34 2.10 1duvH1 THR 115 H -0.08 0.44 -0.20 -0.55 8.28 7.89 1duvH1 THR 115 HA 0.05 0.07 0.43 -0.75 4.39 4.19 1duvH1 THR 115 HB -0.10 0.05 0.12 -0.04 4.32 4.34 1duvH1 THR 115 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.96 1duvH1 LEU 116 H -0.17 0.44 -0.21 -0.55 8.37 7.88 1duvH1 LEU 116 HA -0.09 0.03 0.34 -0.75 4.35 3.87 1duvH1 LEU 116 HB2 -0.28 -0.06 0.04 -0.04 1.64 1.29 1duvH1 LEU 116 HB3 -0.27 0.09 0.11 -0.04 1.64 1.53 1duvH1 LEU 116 HG -0.17 0.09 -0.26 -0.04 1.64 1.25 1duvH1 LEU 116 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1duvH1 LEU 116 HD23 -0.21 -0.02 -0.14 -0.04 0.89 0.47 1duvH1 ALA 117 H -0.22 0.45 -0.24 -0.55 8.40 7.84 1duvH1 ALA 117 HA -0.45 0.08 0.40 -0.75 4.34 3.61 1duvH1 ALA 117 HB3 -0.79 0.01 0.09 -0.04 1.41 0.68 1duvH1 GLU 118 H -0.09 0.39 -0.23 -0.55 8.60 8.12 1duvH1 GLU 118 HA -0.08 0.04 0.44 -0.75 4.29 3.94 1duvH1 GLU 118 HB2 0.07 0.07 0.18 -0.04 2.09 2.37 1duvH1 GLU 118 HB3 -0.26 -0.04 -0.02 -0.04 1.99 1.63 1duvH1 GLU 118 HG2 -0.08 -0.01 0.03 -0.04 2.34 2.24 1duvH1 GLU 118 HG3 -0.06 0.12 0.06 -0.04 2.34 2.42 1duvH1 TYR 119 H 0.15 0.37 -0.25 -0.55 8.29 8.01 1duvH1 TYR 119 HA -0.04 0.25 1.00 -0.75 4.56 5.02 1duvH1 TYR 119 HB2 -0.07 -0.01 0.05 -0.04 3.06 2.99 1duvH1 TYR 119 HB3 -0.05 0.01 0.09 -0.04 2.98 2.99 1duvH1 TYR 119 HD2 -0.05 0.17 0.02 -0.04 7.15 7.25 1duvH1 TYR 119 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.71 1duvH1 ALA 120 H 0.00 0.33 -0.11 -0.55 8.40 8.07 1duvH1 ALA 120 HA 0.01 0.21 0.45 -0.75 4.34 4.25 1duvH1 ALA 120 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.36 1duvH1 SER 121 H 0.00 0.15 -0.15 -0.55 8.46 7.91 1duvH1 SER 121 HA -0.04 -0.02 0.24 -0.75 4.49 3.92 1duvH1 SER 121 HB2 -0.02 0.29 0.17 -0.04 3.95 4.34 1duvH1 SER 121 HB3 -0.04 -0.06 0.17 -0.04 3.93 3.95 1duvH1 VAL 122 H -0.03 0.10 -0.30 -0.55 8.24 7.47 1duvH1 VAL 122 HA -0.18 0.18 0.54 -0.75 4.13 3.91 1duvH1 VAL 122 HB -0.10 0.22 -0.15 -0.04 2.12 2.04 1duvH1 VAL 122 HG13 -0.06 0.09 -0.12 -0.04 0.97 0.84 1duvH1 VAL 122 HG23 -0.08 -0.03 -0.39 -0.04 0.95 0.41 1duvH1 PRO 123 HA -0.13 -0.03 0.28 -0.51 4.44 4.05 1duvH1 PRO 123 HB2 -0.21 -0.10 0.00 -0.04 2.28 1.93 1duvH1 PRO 123 HB3 0.05 0.25 -0.09 -0.04 2.02 2.19 1duvH1 PRO 123 HG2 0.09 0.14 0.04 -0.04 2.03 2.27 1duvH1 PRO 123 HG3 -0.09 0.03 -0.10 -0.04 2.03 1.84 1duvH1 PRO 123 HD2 -0.12 0.41 0.31 -0.04 3.68 4.23 1duvH1 PRO 123 HD3 -0.27 0.13 0.21 -0.04 3.65 3.68 1duvH1 VAL 124 H 0.43 0.12 0.22 -0.55 8.24 8.46 1duvH1 VAL 124 HA -0.56 0.35 1.03 -0.75 4.13 4.19 1duvH1 VAL 124 HB -0.36 -0.10 0.11 -0.04 2.12 1.73 1duvH1 VAL 124 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.54 1duvH1 VAL 124 HG23 -0.18 0.07 -0.23 -0.04 0.95 0.57 1duvH1 TRP 125 H -0.18 0.65 0.35 -0.55 7.97 8.25 1duvH1 TRP 125 HA 0.27 0.13 1.00 -0.75 4.62 5.27 1duvH1 TRP 125 HB2 0.21 -0.09 0.02 -0.04 3.23 3.32 1duvH1 TRP 125 HB3 0.36 0.02 -0.02 -0.04 3.23 3.55 1duvH1 TRP 125 HD1 0.31 -0.01 -0.20 -0.04 7.22 7.27 1duvH1 TRP 125 HE1 0.14 0.18 -0.19 -0.04 10.20 10.28 1duvH1 TRP 125 HE3 0.05 -0.14 -0.28 -0.04 7.59 7.19 1duvH1 TRP 125 HZ2 0.10 0.14 -0.13 -0.04 7.44 7.51 1duvH1 TRP 125 HZ3 0.11 -0.03 -0.32 -0.04 7.13 6.85 1duvH1 TRP 125 HH2 0.11 0.05 -0.18 -0.04 7.19 7.14 1duvH1 ASN 126 H 0.38 0.79 0.31 -0.55 8.53 9.47 1duvH1 ASN 126 HA 0.19 0.13 0.74 -0.75 4.76 5.07 1duvH1 ASN 126 HB2 0.13 -0.01 0.22 -0.04 2.88 3.18 1duvH1 ASN 126 HB3 0.17 0.02 0.26 -0.04 2.79 3.20 1duvH1 ASN 126 HD21 0.18 -0.13 0.00 -0.04 7.03 7.05 1duvH1 ASN 126 HD22 0.11 0.61 0.15 -0.04 7.74 8.56 1duvH1 GLY 127 H 0.05 0.99 0.39 -0.55 8.43 9.32 1duvH1 GLY 127 HA2 0.30 0.08 0.60 -0.51 4.01 4.48 1duvH1 GLY 127 HA3 -0.00 0.02 0.24 -0.51 4.01 3.75 1duvH1 LEU 128 H 0.09 0.06 -0.28 -0.55 8.37 7.69 1duvH1 LEU 128 HA -0.06 0.06 0.47 -0.75 4.35 4.06 1duvH1 LEU 128 HB2 -0.85 0.07 0.40 -0.04 1.64 1.22 1duvH1 LEU 128 HB3 -0.23 -0.04 0.21 -0.04 1.64 1.54 1duvH1 LEU 128 HG -0.28 0.07 0.07 -0.04 1.64 1.46 1duvH1 LEU 128 HD13 -0.41 -0.03 0.03 -0.04 0.93 0.48 1duvH1 LEU 128 HD23 -0.17 -0.02 -0.38 -0.04 0.89 0.28 1duvH1 THR 129 H 0.01 0.63 0.35 -0.55 8.28 8.72 1duvH1 THR 129 HA -0.01 0.31 0.68 -0.75 4.39 4.61 1duvH1 THR 129 HB 0.09 0.04 0.10 -0.04 4.32 4.51 1duvH1 THR 129 HG23 0.17 -0.02 -0.15 -0.04 1.22 1.17 1duvH1 ASN 130 H 0.01 0.55 0.16 -0.55 8.53 8.71 1duvH1 ASN 130 HA -0.06 0.11 0.43 -0.75 4.76 4.48 1duvH1 ASN 130 HB2 0.02 -0.15 0.05 -0.04 2.88 2.75 1duvH1 ASN 130 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 1duvH1 ASN 130 HD21 0.24 0.02 -0.01 -0.04 7.03 7.24 1duvH1 ASN 130 HD22 0.09 -0.02 -0.05 -0.04 7.74 7.72 1duvH1 GLU 131 H -0.02 -0.05 -0.10 -0.55 8.60 7.89 1duvH1 GLU 131 HA -0.28 0.23 0.63 -0.75 4.29 4.11 1duvH1 GLU 131 HB2 0.04 -0.06 0.09 -0.04 2.09 2.11 1duvH1 GLU 131 HB3 -0.59 0.08 0.01 -0.04 1.99 1.45 1duvH1 GLU 131 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1duvH1 GLU 131 HG3 -0.10 0.11 -0.05 -0.04 2.34 2.25 1duvH1 PHE 132 H 0.07 0.07 -0.02 -0.55 8.34 7.91 1duvH1 PHE 132 HA 0.01 0.30 0.88 -0.75 4.62 5.05 1duvH1 PHE 132 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 1duvH1 PHE 132 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 1duvH1 PHE 132 HD2 -0.02 -0.08 -0.10 -0.04 7.28 7.05 1duvH1 PHE 132 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 1duvH1 PHE 132 HZ -0.03 0.02 -0.05 -0.04 7.32 7.23 1duvH1 HIS 133 H 0.23 0.20 -0.01 -0.55 8.41 8.28 1duvH1 HIS 133 HA 0.10 0.14 0.60 -0.75 4.63 4.72 1duvH1 HIS 133 HB2 0.03 0.04 -0.22 -0.04 3.26 3.07 1duvH1 HIS 133 HB3 0.03 -0.00 0.04 -0.04 3.20 3.23 1duvH1 HIS 133 HD2 0.12 0.03 -0.19 -0.04 6.97 6.88 1duvH1 HIS 133 HE1 0.08 0.03 0.02 -0.04 7.75 7.84 1duvH1 PRO 134 HA 0.07 0.04 0.39 -0.51 4.44 4.42 1duvH1 PRO 134 HB2 -0.17 0.16 -0.21 -0.04 2.28 2.02 1duvH1 PRO 134 HB3 -0.13 -0.18 -0.06 -0.04 2.02 1.61 1duvH1 PRO 134 HG2 0.25 0.19 0.00 -0.04 2.03 2.43 1duvH1 PRO 134 HG3 -0.07 0.10 -0.39 -0.04 2.03 1.62 1duvH1 PRO 134 HD2 0.25 0.17 -0.09 -0.04 3.68 3.97 1duvH1 PRO 134 HD3 0.17 0.05 -0.10 -0.04 3.65 3.73 1duvH1 THR 135 H 0.26 0.25 -0.15 -0.55 8.28 8.09 1duvH1 THR 135 HA 0.11 0.13 0.33 -0.75 4.39 4.20 1duvH1 THR 135 HB -0.03 0.05 -0.02 -0.04 4.32 4.28 1duvH1 THR 135 HG23 0.22 0.05 -0.03 -0.04 1.22 1.41 1duvH1 GLN 136 H -0.39 0.18 -0.34 -0.55 8.47 7.37 1duvH1 GLN 136 HA -0.18 0.09 0.40 -0.75 4.36 3.92 1duvH1 GLN 136 HB2 -1.12 -0.03 0.08 -0.04 2.15 1.04 1duvH1 GLN 136 HB3 -0.37 0.13 0.12 -0.04 2.02 1.86 1duvH1 GLN 136 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 1duvH1 GLN 136 HG3 -0.01 -0.00 -0.22 -0.04 2.39 2.12 1duvH1 GLN 136 HE21 -0.01 0.11 -0.03 -0.04 6.97 7.00 1duvH1 GLN 136 HE22 0.04 -0.05 -0.08 -0.04 7.69 7.56 1duvH1 LEU 137 H -0.10 0.26 -0.13 -0.55 8.37 7.86 1duvH1 LEU 137 HA -0.09 0.01 0.33 -0.75 4.35 3.84 1duvH1 LEU 137 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 1duvH1 LEU 137 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.52 1duvH1 LEU 137 HG -0.10 0.15 -0.11 -0.04 1.64 1.55 1duvH1 LEU 137 HD13 -0.18 0.00 -0.06 -0.04 0.93 0.65 1duvH1 LEU 137 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 1duvH1 LEU 138 H -0.03 0.31 -0.40 -0.55 8.37 7.70 1duvH1 LEU 138 HA -0.06 0.05 0.38 -0.75 4.35 3.97 1duvH1 LEU 138 HB2 -0.09 0.15 0.07 -0.04 1.64 1.73 1duvH1 LEU 138 HB3 -0.11 -0.00 -0.03 -0.04 1.64 1.46 1duvH1 LEU 138 HG 0.10 0.13 -0.02 -0.04 1.64 1.82 1duvH1 LEU 138 HD13 -0.40 -0.00 -0.10 -0.04 0.93 0.39 1duvH1 LEU 138 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 1duvH1 ALA 139 H -0.07 0.42 -0.19 -0.55 8.40 8.01 1duvH1 ALA 139 HA -0.04 0.06 0.35 -0.75 4.34 3.94 1duvH1 ALA 139 HB3 -0.05 0.05 -0.04 -0.04 1.41 1.34 1duvH1 ASP 140 H -0.05 0.48 -0.11 -0.55 8.40 8.17 1duvH1 ASP 140 HA -0.05 0.01 0.38 -0.75 4.63 4.22 1duvH1 ASP 140 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 1duvH1 ASP 140 HB3 0.02 -0.01 -0.08 -0.04 2.70 2.59 1duvH1 LEU 141 H -0.11 0.66 -0.12 -0.55 8.37 8.25 1duvH1 LEU 141 HA -0.19 0.03 0.37 -0.75 4.35 3.80 1duvH1 LEU 141 HB2 -0.13 0.09 0.10 -0.04 1.64 1.66 1duvH1 LEU 141 HB3 -0.39 -0.01 -0.03 -0.04 1.64 1.18 1duvH1 LEU 141 HG -0.23 0.07 0.04 -0.04 1.64 1.48 1duvH1 LEU 141 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.54 1duvH1 LEU 141 HD23 -0.72 -0.01 -0.07 -0.04 0.89 0.05 1duvH1 LEU 142 H -0.02 0.47 -0.23 -0.55 8.37 8.05 1duvH1 LEU 142 HA 0.09 0.04 0.40 -0.75 4.35 4.12 1duvH1 LEU 142 HB2 -0.00 0.00 0.10 -0.04 1.64 1.71 1duvH1 LEU 142 HB3 -0.00 0.09 0.12 -0.04 1.64 1.80 1duvH1 LEU 142 HG 0.01 0.01 -0.24 -0.04 1.64 1.38 1duvH1 LEU 142 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1duvH1 LEU 142 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 1duvH1 THR 143 H -0.01 0.39 -0.35 -0.55 8.28 7.76 1duvH1 THR 143 HA 0.10 0.03 0.39 -0.75 4.39 4.16 1duvH1 THR 143 HB -0.07 0.09 0.12 -0.04 4.32 4.42 1duvH1 THR 143 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1duvH1 MET 144 H -0.09 0.55 -0.08 -0.55 8.47 8.30 1duvH1 MET 144 HA -0.24 0.04 0.31 -0.75 4.52 3.88 1duvH1 MET 144 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 1duvH1 MET 144 HB3 -0.17 0.02 -0.09 -0.04 2.03 1.75 1duvH1 MET 144 HG2 -1.73 -0.02 -0.08 -0.04 2.63 0.75 1duvH1 MET 144 HG3 -0.48 0.11 0.01 -0.04 2.56 2.16 1duvH1 MET 144 HE3 -0.05 0.01 -0.15 -0.04 2.10 1.87 1duvH1 GLN 145 H 0.18 0.51 -0.24 -0.55 8.47 8.36 1duvH1 GLN 145 HA 0.06 0.12 0.29 -0.75 4.36 4.07 1duvH1 GLN 145 HB2 0.18 0.01 0.08 -0.04 2.15 2.38 1duvH1 GLN 145 HB3 0.08 0.10 0.09 -0.04 2.02 2.25 1duvH1 GLN 145 HG2 -0.03 -0.04 -0.08 -0.04 2.40 2.21 1duvH1 GLN 145 HG3 -0.05 -0.01 -0.12 -0.04 2.39 2.16 1duvH1 GLN 145 HE21 -0.46 -0.07 0.04 -0.04 6.97 6.44 1duvH1 GLN 145 HE22 -0.20 0.09 0.07 -0.04 7.69 7.60 1duvH1 GLU 146 H 0.07 0.44 -0.27 -0.55 8.60 8.30 1duvH1 GLU 146 HA -0.03 -0.00 0.43 -0.75 4.29 3.94 1duvH1 GLU 146 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 1duvH1 GLU 146 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.81 1duvH1 GLU 146 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.22 1duvH1 GLU 146 HG3 0.01 0.27 0.11 -0.04 2.34 2.68 1duvH1 HIS 147 H 0.21 0.31 -0.51 -0.55 8.41 7.88 1duvH1 HIS 147 HA 0.08 0.09 0.70 -0.75 4.63 4.74 1duvH1 HIS 147 HB2 0.29 0.04 0.08 -0.04 3.26 3.64 1duvH1 HIS 147 HB3 0.23 -0.01 0.08 -0.04 3.20 3.46 1duvH1 HIS 147 HD2 0.07 0.04 0.04 -0.04 6.97 7.08 1duvH1 HIS 147 HE1 0.03 -0.13 -0.01 -0.04 7.75 7.59 1duvH1 LEU 148 H 0.15 0.28 -0.46 -0.55 8.37 7.80 1duvH1 LEU 148 HA 0.07 0.11 0.62 -0.75 4.35 4.39 1duvH1 LEU 148 HB2 0.24 0.06 0.00 -0.04 1.64 1.91 1duvH1 LEU 148 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 1duvH1 LEU 148 HG 0.09 0.04 -0.23 -0.04 1.64 1.50 1duvH1 LEU 148 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.90 1duvH1 LEU 148 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1duvH1 PRO 149 HA -0.02 0.03 0.48 -0.51 4.44 4.42 1duvH1 PRO 149 HB2 -0.03 -0.06 -0.01 -0.04 2.28 2.14 1duvH1 PRO 149 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1duvH1 PRO 149 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.98 1duvH1 PRO 149 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 1duvH1 PRO 149 HD2 0.01 0.12 -0.18 -0.04 3.68 3.59 1duvH1 PRO 149 HD3 -0.01 0.29 -0.29 -0.04 3.65 3.61 1duvH1 GLY 150 H -0.05 0.06 0.16 -0.55 8.43 8.06 1duvH1 GLY 150 HA2 -0.04 -0.08 0.33 -0.51 4.01 3.71 1duvH1 GLY 150 HA3 -0.03 0.03 0.40 -0.51 4.01 3.90 1duvH1 LYS 151 H -0.07 0.19 -0.06 -0.55 8.42 7.93 1duvH1 LYS 151 HA -0.02 0.01 0.51 -0.75 4.32 4.06 1duvH1 LYS 151 HB2 0.01 0.15 -0.48 -0.04 1.87 1.51 1duvH1 LYS 151 HB3 0.02 0.01 -0.02 -0.04 1.79 1.75 1duvH1 LYS 151 HG2 0.04 -0.02 -0.09 -0.04 1.46 1.34 1duvH1 LYS 151 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 1duvH1 LYS 151 HD2 0.00 -0.03 0.15 -0.04 1.69 1.76 1duvH1 LYS 151 HD3 0.00 0.08 -0.02 -0.04 1.68 1.71 1duvH1 LYS 151 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1duvH1 LYS 151 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1duvH1 ALA 152 H -0.04 0.13 0.08 -0.55 8.40 8.02 1duvH1 ALA 152 HA -0.23 0.10 0.58 -0.75 4.34 4.03 1duvH1 ALA 152 HB3 -0.04 0.03 0.10 -0.04 1.41 1.45 1duvH1 PHE 153 H -0.29 0.17 0.17 -0.55 8.34 7.83 1duvH1 PHE 153 HA 0.05 0.08 0.33 -0.75 4.62 4.32 1duvH1 PHE 153 HB2 0.02 0.19 0.07 -0.04 3.15 3.39 1duvH1 PHE 153 HB3 0.02 -0.07 -0.08 -0.04 3.06 2.88 1duvH1 PHE 153 HD2 0.02 0.05 0.01 -0.04 7.28 7.31 1duvH1 PHE 153 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 1duvH1 PHE 153 HZ -0.01 0.00 -0.09 -0.04 7.32 7.17 1duvH1 ASN 154 H 0.10 0.01 -0.35 -0.55 8.53 7.74 1duvH1 ASN 154 HA 0.09 0.40 0.23 -0.75 4.76 4.73 1duvH1 ASN 154 HB2 0.05 0.24 0.14 -0.04 2.88 3.27 1duvH1 ASN 154 HB3 0.07 0.12 0.11 -0.04 2.79 3.06 1duvH1 ASN 154 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.90 1duvH1 ASN 154 HD22 0.04 0.05 0.06 -0.04 7.74 7.85 1duvH1 GLU 155 H 0.07 0.54 -0.60 -0.55 8.60 8.05 1duvH1 GLU 155 HA 0.04 0.18 0.82 -0.75 4.29 4.57 1duvH1 GLU 155 HB2 0.03 0.10 0.01 -0.04 2.09 2.18 1duvH1 GLU 155 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1duvH1 GLU 155 HG2 0.02 0.08 -0.06 -0.04 2.34 2.33 1duvH1 GLU 155 HG3 0.01 -0.14 -0.04 -0.04 2.34 2.13 1duvH1 MET 156 H 0.12 0.38 -0.26 -0.55 8.47 8.17 1duvH1 MET 156 HA 0.11 0.17 0.87 -0.75 4.52 4.91 1duvH1 MET 156 HB2 0.23 0.05 0.06 -0.04 2.15 2.46 1duvH1 MET 156 HB3 0.30 -0.07 -0.09 -0.04 2.03 2.14 1duvH1 MET 156 HG2 0.21 0.05 -0.17 -0.04 2.63 2.67 1duvH1 MET 156 HG3 0.16 0.12 -0.23 -0.04 2.56 2.57 1duvH1 MET 156 HE3 0.08 0.01 -0.29 -0.04 2.10 1.87 1duvH1 THR 157 H 0.11 0.18 0.22 -0.55 8.28 8.24 1duvH1 THR 157 HA 0.08 0.30 0.95 -0.75 4.39 4.97 1duvH1 THR 157 HB 0.05 -0.08 0.22 -0.04 4.32 4.47 1duvH1 THR 157 HG23 0.05 0.02 -0.21 -0.04 1.22 1.03 1duvH1 LEU 158 H 0.08 0.70 0.27 -0.55 8.37 8.88 1duvH1 LEU 158 HA 0.21 0.18 1.09 -0.75 4.35 5.08 1duvH1 LEU 158 HB2 0.12 0.02 -0.15 -0.04 1.64 1.59 1duvH1 LEU 158 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 1duvH1 LEU 158 HG 0.05 -0.02 -0.47 -0.04 1.64 1.16 1duvH1 LEU 158 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 1duvH1 LEU 158 HD23 -0.10 -0.03 -0.16 -0.04 0.89 0.56 1duvH1 VAL 159 H 0.16 0.71 0.37 -0.55 8.24 8.93 1duvH1 VAL 159 HA 0.10 0.31 1.15 -0.75 4.13 4.93 1duvH1 VAL 159 HB 0.13 -0.05 0.27 -0.04 2.12 2.43 1duvH1 VAL 159 HG13 0.10 -0.03 -0.21 -0.04 0.97 0.80 1duvH1 VAL 159 HG23 0.08 0.02 -0.06 -0.04 0.95 0.96 1duvH1 TYR 160 H 0.16 0.73 0.37 -0.55 8.29 8.99 1duvH1 TYR 160 HA 0.10 0.18 0.89 -0.75 4.56 4.98 1duvH1 TYR 160 HB2 -0.15 -0.03 -0.07 -0.04 3.06 2.77 1duvH1 TYR 160 HB3 -0.05 0.01 0.12 -0.04 2.98 3.01 1duvH1 TYR 160 HD2 -0.10 -0.02 -0.29 -0.04 7.15 6.70 1duvH1 TYR 160 HE2 0.05 -0.08 -0.67 -0.04 6.85 6.10 1duvH1 ALA 161 H -0.25 0.68 0.33 -0.55 8.40 8.62 1duvH1 ALA 161 HA 0.02 0.31 1.00 -0.75 4.34 4.91 1duvH1 ALA 161 HB3 0.13 0.01 0.07 -0.04 1.41 1.57 1duvH1 GLY 162 H 0.03 0.48 0.30 -0.55 8.43 8.69 1duvH1 GLY 162 HA2 0.17 0.05 0.33 -0.51 4.01 4.06 1duvH1 GLY 162 HA3 0.19 0.08 0.92 -0.51 4.01 4.69 1duvH1 ASP 163 H 0.29 0.18 0.05 -0.55 8.40 8.37 1duvH1 ASP 163 HA 0.08 0.12 0.63 -0.75 4.63 4.70 1duvH1 ASP 163 HB2 0.16 0.08 0.15 -0.04 2.71 3.06 1duvH1 ASP 163 HB3 0.20 0.01 0.17 -0.04 2.70 3.03 1duvH1 ALA 164 H 0.15 0.42 0.16 -0.55 8.40 8.59 1duvH1 ALA 164 HA 0.22 0.01 0.42 -0.75 4.34 4.23 1duvH1 ALA 164 HB3 0.12 0.07 -0.01 -0.04 1.41 1.55 1duvH1 ARG 165 H 0.06 0.05 -0.33 -0.55 8.46 7.68 1duvH1 ARG 165 HA -0.04 0.16 0.81 -0.75 4.34 4.52 1duvH1 ARG 165 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.78 1duvH1 ARG 165 HB3 0.05 0.15 -0.82 -0.04 1.80 1.13 1duvH1 ARG 165 HG2 0.02 0.14 -0.09 -0.04 1.67 1.69 1duvH1 ARG 165 HG3 0.02 -0.07 -0.07 -0.04 1.67 1.51 1duvH1 ARG 165 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.04 1duvH1 ARG 165 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 1duvH1 ASN 166 H -0.01 0.19 -0.31 -0.55 8.53 7.85 1duvH1 ASN 166 HA -0.06 0.22 0.66 -0.75 4.76 4.83 1duvH1 ASN 166 HB2 -0.02 -0.05 0.15 -0.04 2.88 2.91 1duvH1 ASN 166 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 1duvH1 ASN 166 HD21 0.18 -0.01 -0.05 -0.04 7.03 7.12 1duvH1 ASN 166 HD22 0.09 0.06 -0.04 -0.04 7.74 7.80 1duvH1 ASN 167 H -0.07 0.19 0.13 -0.55 8.53 8.23 1duvH1 ASN 167 HA -0.22 0.27 0.19 -0.75 4.76 4.24 1duvH1 ASN 167 HB2 -0.01 -0.17 -0.45 -0.04 2.88 2.21 1duvH1 ASN 167 HB3 -0.09 0.17 -0.47 -0.04 2.79 2.36 1duvH1 ASN 167 HD21 -0.08 -0.10 0.00 -0.04 7.03 6.81 1duvH1 ASN 167 HD22 -0.08 0.53 0.07 -0.04 7.74 8.22 1duvH1 MET 168 H -0.07 0.07 -0.31 -0.55 8.47 7.61 1duvH1 MET 168 HA -0.12 0.06 0.41 -0.75 4.52 4.11 1duvH1 MET 168 HB2 -0.11 0.04 -0.06 -0.04 2.15 1.98 1duvH1 MET 168 HB3 -0.23 0.08 -0.11 -0.04 2.03 1.73 1duvH1 MET 168 HG2 0.06 -0.07 -0.04 -0.04 2.63 2.54 1duvH1 MET 168 HG3 0.14 0.02 -0.05 -0.04 2.56 2.64 1duvH1 MET 168 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1duvH1 GLY 169 H -0.28 0.08 -0.32 -0.55 8.43 7.37 1duvH1 GLY 169 HA2 -0.63 0.06 0.38 -0.51 4.01 3.31 1duvH1 GLY 169 HA3 -0.27 0.37 0.23 -0.51 4.01 3.82 1duvH1 ASN 170 H -0.21 0.48 -0.17 -0.55 8.53 8.08 1duvH1 ASN 170 HA -0.12 0.01 0.36 -0.75 4.76 4.25 1duvH1 ASN 170 HB2 -0.46 0.25 0.18 -0.04 2.88 2.81 1duvH1 ASN 170 HB3 -0.52 -0.12 0.03 -0.04 2.79 2.15 1duvH1 ASN 170 HD21 -0.27 -0.07 -0.02 -0.04 7.03 6.63 1duvH1 ASN 170 HD22 -0.59 0.33 0.15 -0.04 7.74 7.59 1duvH1 SER 171 H -0.14 0.42 -0.40 -0.55 8.46 7.80 1duvH1 SER 171 HA 0.12 -0.05 0.49 -0.75 4.49 4.29 1duvH1 SER 171 HB2 -0.09 0.13 0.09 -0.04 3.95 4.04 1duvH1 SER 171 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1duvH1 MET 172 H -0.22 0.53 -0.31 -0.55 8.47 7.92 1duvH1 MET 172 HA -0.20 -0.01 0.42 -0.75 4.52 3.99 1duvH1 MET 172 HB2 -0.30 0.24 0.21 -0.04 2.15 2.25 1duvH1 MET 172 HB3 -0.20 -0.01 -0.06 -0.04 2.03 1.72 1duvH1 MET 172 HG2 -0.52 0.15 -0.04 -0.04 2.63 2.19 1duvH1 MET 172 HG3 -0.59 -0.04 -0.11 -0.04 2.56 1.78 1duvH1 MET 172 HE3 -1.00 -0.03 -0.14 -0.04 2.10 0.89 1duvH1 LEU 173 H -0.11 0.44 -0.15 -0.55 8.37 8.00 1duvH1 LEU 173 HA -0.07 0.06 0.31 -0.75 4.35 3.90 1duvH1 LEU 173 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 1duvH1 LEU 173 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.51 1duvH1 LEU 173 HG -0.11 0.18 -0.01 -0.04 1.64 1.65 1duvH1 LEU 173 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1duvH1 LEU 173 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 1duvH1 GLU 174 H 0.01 0.35 -0.24 -0.55 8.60 8.17 1duvH1 GLU 174 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1duvH1 GLU 174 HB2 0.03 0.09 0.15 -0.04 2.09 2.32 1duvH1 GLU 174 HB3 -0.00 -0.08 -0.04 -0.04 1.99 1.82 1duvH1 GLU 174 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1duvH1 GLU 174 HG3 0.22 0.23 0.07 -0.04 2.34 2.81 1duvH1 ALA 175 H -0.06 0.53 -0.13 -0.55 8.40 8.19 1duvH1 ALA 175 HA -0.06 0.02 0.35 -0.75 4.34 3.89 1duvH1 ALA 175 HB3 -0.13 0.01 0.04 -0.04 1.41 1.28 1duvH1 ALA 176 H -0.07 0.53 -0.22 -0.55 8.40 8.10 1duvH1 ALA 176 HA -0.05 -0.06 0.43 -0.75 4.34 3.90 1duvH1 ALA 176 HB3 -0.04 0.06 0.03 -0.04 1.41 1.42 1duvH1 ALA 177 H -0.03 0.42 -0.19 -0.55 8.40 8.05 1duvH1 ALA 177 HA -0.01 0.05 0.23 -0.75 4.34 3.86 1duvH1 ALA 177 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1duvH1 LEU 178 H -0.01 0.27 -0.42 -0.55 8.37 7.66 1duvH1 LEU 178 HA 0.03 0.16 0.69 -0.75 4.35 4.47 1duvH1 LEU 178 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 1duvH1 LEU 178 HB3 0.05 -0.10 0.02 -0.04 1.64 1.57 1duvH1 LEU 178 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 1duvH1 LEU 178 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.73 1duvH1 LEU 178 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 1duvH1 THR 179 H -0.01 0.28 -0.22 -0.55 8.28 7.79 1duvH1 THR 179 HA 0.10 0.21 1.12 -0.75 4.39 5.07 1duvH1 THR 179 HB 0.03 -0.10 0.00 -0.04 4.32 4.21 1duvH1 THR 179 HG23 -0.24 -0.01 -0.11 -0.04 1.22 0.83 1duvH1 GLY 180 H 0.02 0.70 0.23 -0.55 8.43 8.84 1duvH1 GLY 180 HA2 0.03 0.10 0.23 -0.51 4.01 3.86 1duvH1 GLY 180 HA3 0.06 0.31 0.39 -0.51 4.01 4.26 1duvH1 LEU 181 H 0.02 -0.09 -0.11 -0.55 8.37 7.64 1duvH1 LEU 181 HA 0.09 0.45 0.33 -0.75 4.35 4.48 1duvH1 LEU 181 HB2 -0.02 -0.16 -0.02 -0.04 1.64 1.40 1duvH1 LEU 181 HB3 0.03 0.01 -0.16 -0.04 1.64 1.48 1duvH1 LEU 181 HG -0.04 -0.05 -0.11 -0.04 1.64 1.40 1duvH1 LEU 181 HD13 -0.14 -0.04 -0.18 -0.04 0.93 0.53 1duvH1 LEU 181 HD23 0.13 0.11 -0.06 -0.04 0.89 1.03 1duvH1 ASP 182 H 0.06 0.75 0.29 -0.55 8.40 8.97 1duvH1 ASP 182 HA 0.02 -0.05 0.86 -0.75 4.63 4.70 1duvH1 ASP 182 HB2 0.03 0.09 0.07 -0.04 2.71 2.86 1duvH1 ASP 182 HB3 0.05 0.12 0.21 -0.04 2.70 3.04 1duvH1 LEU 183 H -0.00 0.66 0.12 -0.55 8.37 8.60 1duvH1 LEU 183 HA 0.02 0.22 0.83 -0.75 4.35 4.66 1duvH1 LEU 183 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1duvH1 LEU 183 HB3 -0.04 0.02 0.17 -0.04 1.64 1.76 1duvH1 LEU 183 HG -0.04 -0.05 -0.42 -0.04 1.64 1.08 1duvH1 LEU 183 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.80 1duvH1 LEU 183 HD23 -0.09 0.00 -0.26 -0.04 0.89 0.51 1duvH1 ARG 184 H 0.03 0.82 0.45 -0.55 8.46 9.21 1duvH1 ARG 184 HA -0.01 0.18 1.03 -0.75 4.34 4.78 1duvH1 ARG 184 HB2 0.06 -0.16 0.17 -0.04 1.90 1.93 1duvH1 ARG 184 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1duvH1 ARG 184 HG2 0.04 0.02 -0.20 -0.04 1.67 1.49 1duvH1 ARG 184 HG3 0.05 0.13 -0.07 -0.04 1.67 1.74 1duvH1 ARG 184 HD2 0.03 0.01 -0.05 -0.04 3.22 3.16 1duvH1 ARG 184 HD3 0.01 -0.05 -0.29 -0.04 3.22 2.85 1duvH1 LEU 185 H -0.08 0.86 0.32 -0.55 8.37 8.93 1duvH1 LEU 185 HA 0.09 0.21 0.94 -0.75 4.35 4.83 1duvH1 LEU 185 HB2 -0.17 0.04 0.13 -0.04 1.64 1.60 1duvH1 LEU 185 HB3 -0.16 -0.07 0.10 -0.04 1.64 1.46 1duvH1 LEU 185 HG 0.04 -0.02 0.00 -0.04 1.64 1.62 1duvH1 LEU 185 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 1duvH1 LEU 185 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 1duvH1 VAL 186 H 0.10 0.54 0.13 -0.55 8.24 8.46 1duvH1 VAL 186 HA 0.15 0.32 0.82 -0.75 4.13 4.67 1duvH1 VAL 186 HB 0.16 -0.04 0.11 -0.04 2.12 2.31 1duvH1 VAL 186 HG13 0.29 -0.02 -0.25 -0.04 0.97 0.95 1duvH1 VAL 186 HG23 0.10 0.01 -0.25 -0.04 0.95 0.77 1duvH1 ALA 187 H 0.25 0.57 0.20 -0.55 8.40 8.87 1duvH1 ALA 187 HA -0.78 0.07 0.64 -0.75 4.34 3.52 1duvH1 ALA 187 HB3 0.06 0.01 -0.14 -0.04 1.41 1.30 1duvH1 PRO 188 HA -0.11 0.06 0.57 -0.51 4.44 4.46 1duvH1 PRO 188 HB2 -0.17 -0.09 0.09 -0.04 2.28 2.06 1duvH1 PRO 188 HB3 -0.08 0.15 0.17 -0.04 2.02 2.21 1duvH1 PRO 188 HG2 -0.22 -0.16 0.06 -0.04 2.03 1.67 1duvH1 PRO 188 HG3 -0.26 0.22 0.00 -0.04 2.03 1.95 1duvH1 PRO 188 HD2 -0.47 0.17 0.24 -0.04 3.68 3.58 1duvH1 PRO 188 HD3 -1.55 0.20 0.18 -0.04 3.65 2.44 1duvH1 GLN 189 H -0.52 0.16 0.17 -0.55 8.47 7.73 1duvH1 GLN 189 HA -2.58 0.11 0.29 -0.75 4.36 1.43 1duvH1 GLN 189 HB2 -0.53 -0.02 0.11 -0.04 2.15 1.66 1duvH1 GLN 189 HB3 -0.73 0.04 0.02 -0.04 2.02 1.31 1duvH1 GLN 189 HG2 -2.51 0.05 0.06 -0.04 2.40 -0.05 1duvH1 GLN 189 HG3 -0.74 -0.03 0.12 -0.04 2.39 1.69 1duvH1 ALA 190 H -0.28 0.05 -0.36 -0.55 8.40 7.26 1duvH1 ALA 190 HA -0.14 0.09 0.41 -0.75 4.34 3.94 1duvH1 ALA 190 HB3 -0.12 0.00 0.03 -0.04 1.41 1.28 1duvH1 CYS 191 H -0.11 0.60 -0.36 -0.55 8.50 8.08 1duvH1 CYS 191 HA 0.01 0.18 0.82 -0.75 4.58 4.84 1duvH1 CYS 191 HB2 -0.03 0.18 0.10 -0.04 2.97 3.18 1duvH1 CYS 191 HB3 0.03 -0.31 0.26 -0.04 2.97 2.91 1duvH1 TRP 192 H 0.17 0.40 -0.36 -0.55 7.97 7.63 1duvH1 TRP 192 HA -0.03 0.07 0.42 -0.75 4.62 4.33 1duvH1 TRP 192 HB2 -0.03 0.14 0.11 -0.04 3.23 3.41 1duvH1 TRP 192 HB3 -0.02 0.06 -0.05 -0.04 3.23 3.17 1duvH1 TRP 192 HD1 -0.06 -0.04 -0.55 -0.04 7.22 6.54 1duvH1 TRP 192 HE1 -0.04 0.43 -0.37 -0.04 10.20 10.18 1duvH1 TRP 192 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.53 1duvH1 TRP 192 HZ2 0.01 -0.18 -0.19 -0.04 7.44 7.05 1duvH1 TRP 192 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1duvH1 TRP 192 HH2 0.01 0.01 0.03 -0.04 7.19 7.19 1duvH1 PRO 193 HA 0.01 0.06 0.42 -0.51 4.44 4.43 1duvH1 PRO 193 HB2 -0.05 -0.07 0.02 -0.04 2.28 2.14 1duvH1 PRO 193 HB3 -0.06 0.12 0.09 -0.04 2.02 2.12 1duvH1 PRO 193 HG2 -0.08 -0.01 -0.11 -0.04 2.03 1.79 1duvH1 PRO 193 HG3 -0.10 0.07 -0.06 -0.04 2.03 1.91 1duvH1 PRO 193 HD2 -0.10 0.06 0.09 -0.04 3.68 3.68 1duvH1 PRO 193 HD3 -0.00 0.23 -0.09 -0.04 3.65 3.74 1duvH1 GLU 194 H -0.01 0.09 0.11 -0.55 8.60 8.24 1duvH1 GLU 194 HA 0.03 0.10 0.42 -0.75 4.29 4.09 1duvH1 GLU 194 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1duvH1 GLU 194 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 1duvH1 GLU 194 HG2 0.02 -0.23 -0.04 -0.04 2.34 2.05 1duvH1 GLU 194 HG3 0.02 0.11 0.07 -0.04 2.34 2.49 1duvH1 ALA 195 H 0.05 0.20 0.20 -0.55 8.40 8.30 1duvH1 ALA 195 HA 0.03 0.14 0.36 -0.75 4.34 4.11 1duvH1 ALA 195 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1duvH1 ALA 196 H 0.02 0.09 -0.12 -0.55 8.40 7.84 1duvH1 ALA 196 HA 0.01 0.12 0.42 -0.75 4.34 4.13 1duvH1 ALA 196 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1duvH1 LEU 197 H 0.01 0.10 -0.31 -0.55 8.37 7.63 1duvH1 LEU 197 HA 0.02 0.07 0.46 -0.75 4.35 4.15 1duvH1 LEU 197 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 1duvH1 LEU 197 HB3 0.01 0.12 0.06 -0.04 1.64 1.79 1duvH1 LEU 197 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 1duvH1 LEU 197 HD13 0.08 -0.01 0.02 -0.04 0.93 0.99 1duvH1 LEU 197 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 1duvH1 VAL 198 H -0.01 0.46 -0.18 -0.55 8.24 7.96 1duvH1 VAL 198 HA -0.04 0.03 0.38 -0.75 4.13 3.74 1duvH1 VAL 198 HB -0.03 0.06 0.09 -0.04 2.12 2.20 1duvH1 VAL 198 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1duvH1 VAL 198 HG23 -0.07 0.04 -0.19 -0.04 0.95 0.69 1duvH1 THR 199 H -0.01 0.62 -0.11 -0.55 8.28 8.24 1duvH1 THR 199 HA -0.01 0.04 0.38 -0.75 4.39 4.05 1duvH1 THR 199 HB 0.00 0.06 0.20 -0.04 4.32 4.54 1duvH1 THR 199 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1duvH1 GLU 200 H -0.00 0.47 -0.06 -0.55 8.60 8.46 1duvH1 GLU 200 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1duvH1 GLU 200 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.16 1duvH1 GLU 200 HB3 0.00 0.03 0.19 -0.04 1.99 2.17 1duvH1 GLU 200 HG2 -0.01 0.04 -0.33 -0.04 2.34 2.00 1duvH1 GLU 200 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.28 1duvH1 CYS 201 H -0.01 0.54 -0.17 -0.55 8.50 8.31 1duvH1 CYS 201 HA -0.01 0.02 0.40 -0.75 4.58 4.23 1duvH1 CYS 201 HB2 -0.02 0.06 0.09 -0.04 2.97 3.06 1duvH1 CYS 201 HB3 -0.02 0.12 0.02 -0.04 2.97 3.04 1duvH1 ARG 202 H -0.02 0.62 -0.16 -0.55 8.46 8.34 1duvH1 ARG 202 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 1duvH1 ARG 202 HB2 -0.04 0.02 0.16 -0.04 1.90 1.99 1duvH1 ARG 202 HB3 -0.02 0.09 0.22 -0.04 1.80 2.05 1duvH1 ARG 202 HG2 -0.01 0.01 -0.22 -0.04 1.67 1.40 1duvH1 ARG 202 HG3 -0.02 -0.15 0.12 -0.04 1.67 1.58 1duvH1 ARG 202 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1duvH1 ARG 202 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1duvH1 ALA 203 H -0.01 0.54 -0.05 -0.55 8.40 8.33 1duvH1 ALA 203 HA -0.00 0.01 0.42 -0.75 4.34 4.01 1duvH1 ALA 203 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1duvH1 LEU 204 H -0.01 0.37 -0.17 -0.55 8.37 8.02 1duvH1 LEU 204 HA 0.00 0.01 0.46 -0.75 4.35 4.06 1duvH1 LEU 204 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 1duvH1 LEU 204 HB3 0.00 0.18 0.05 -0.04 1.64 1.84 1duvH1 LEU 204 HG -0.01 0.02 0.06 -0.04 1.64 1.67 1duvH1 LEU 204 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1duvH1 LEU 204 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1duvH1 ALA 205 H -0.01 0.47 -0.21 -0.55 8.40 8.11 1duvH1 ALA 205 HA 0.01 0.13 0.37 -0.75 4.34 4.09 1duvH1 ALA 205 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 1duvH1 GLN 206 H -0.00 0.64 -0.09 -0.55 8.47 8.48 1duvH1 GLN 206 HA 0.01 0.38 0.52 -0.75 4.36 4.52 1duvH1 GLN 206 HB2 0.00 0.08 0.21 -0.04 2.15 2.40 1duvH1 GLN 206 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 1duvH1 GLN 206 HG2 0.00 0.04 0.13 -0.04 2.40 2.54 1duvH1 GLN 206 HG3 -0.00 -0.02 0.14 -0.04 2.39 2.47 1duvH1 GLN 206 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 1duvH1 GLN 206 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.67 1duvH1 GLN 207 H 0.01 0.49 -0.17 -0.55 8.47 8.25 1duvH1 GLN 207 HA 0.01 -0.05 0.42 -0.75 4.36 3.99 1duvH1 GLN 207 HB2 0.00 0.03 0.18 -0.04 2.15 2.33 1duvH1 GLN 207 HB3 0.01 0.29 0.17 -0.04 2.02 2.44 1duvH1 GLN 207 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1duvH1 GLN 207 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 1duvH1 GLN 207 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 1duvH1 GLN 207 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1duvH1 ASN 208 H 0.02 0.34 -0.63 -0.55 8.53 7.71 1duvH1 ASN 208 HA 0.03 0.09 0.80 -0.75 4.76 4.92 1duvH1 ASN 208 HB2 0.03 0.09 -0.01 -0.04 2.88 2.94 1duvH1 ASN 208 HB3 0.04 -0.04 -0.11 -0.04 2.79 2.64 1duvH1 ASN 208 HD21 0.02 -0.20 0.03 -0.04 7.03 6.84 1duvH1 ASN 208 HD22 0.02 0.49 0.09 -0.04 7.74 8.30 1duvH1 GLY 209 H 0.02 0.60 -0.27 -0.55 8.43 8.23 1duvH1 GLY 209 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1duvH1 GLY 209 HA3 0.03 0.01 0.63 -0.51 4.01 4.17 1duvH1 GLY 210 H 0.02 0.39 0.03 -0.55 8.43 8.33 1duvH1 GLY 210 HA2 0.03 0.17 0.79 -0.51 4.01 4.49 1duvH1 GLY 210 HA3 0.03 0.19 -0.05 -0.51 4.01 3.67 1duvH1 ASN 211 H 0.01 0.48 0.33 -0.55 8.53 8.80 1duvH1 ASN 211 HA -0.01 0.09 0.59 -0.75 4.76 4.69 1duvH1 ASN 211 HB2 0.00 0.08 -0.39 -0.04 2.88 2.53 1duvH1 ASN 211 HB3 -0.00 -0.02 -0.14 -0.04 2.79 2.58 1duvH1 ASN 211 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 1duvH1 ASN 211 HD22 0.00 0.04 -0.08 -0.04 7.74 7.67 1duvH1 ILE 212 H -0.03 0.22 0.14 -0.55 8.25 8.03 1duvH1 ILE 212 HA -0.04 0.28 0.97 -0.75 4.18 4.63 1duvH1 ILE 212 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 1duvH1 ILE 212 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.40 1duvH1 ILE 212 HG13 -0.03 0.00 -0.41 -0.04 1.21 0.73 1duvH1 ILE 212 HG23 -0.10 -0.03 -0.22 -0.04 0.93 0.55 1duvH1 ILE 212 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 1duvH1 THR 213 H -0.06 0.80 0.27 -0.55 8.28 8.74 1duvH1 THR 213 HA -0.09 0.14 1.00 -0.75 4.39 4.68 1duvH1 THR 213 HB -0.03 0.02 0.11 -0.04 4.32 4.38 1duvH1 THR 213 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 1duvH1 LEU 214 H -0.26 0.22 0.14 -0.55 8.37 7.92 1duvH1 LEU 214 HA -0.42 0.28 1.00 -0.75 4.35 4.45 1duvH1 LEU 214 HB2 -0.77 -0.03 0.16 -0.04 1.64 0.96 1duvH1 LEU 214 HB3 -2.18 -0.01 0.00 -0.04 1.64 -0.60 1duvH1 LEU 214 HG -0.69 0.04 0.00 -0.04 1.64 0.95 1duvH1 LEU 214 HD13 -0.27 0.01 -0.31 -0.04 0.93 0.32 1duvH1 LEU 214 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.17 1duvH1 THR 215 H -0.07 0.73 0.31 -0.55 8.28 8.69 1duvH1 THR 215 HA 0.35 0.16 0.91 -0.75 4.39 5.05 1duvH1 THR 215 HB 0.07 0.10 -0.21 -0.04 4.32 4.24 1duvH1 THR 215 HG23 0.09 0.03 -0.17 -0.04 1.22 1.13 1duvH1 GLU 216 H 0.35 0.15 0.19 -0.55 8.60 8.74 1duvH1 GLU 216 HA 0.38 0.25 0.50 -0.75 4.29 4.67 1duvH1 GLU 216 HB2 0.16 0.00 0.09 -0.04 2.09 2.31 1duvH1 GLU 216 HB3 0.21 -0.01 0.11 -0.04 1.99 2.27 1duvH1 GLU 216 HG2 0.07 0.19 0.19 -0.04 2.34 2.75 1duvH1 GLU 216 HG3 0.21 0.02 0.09 -0.04 2.34 2.62 1duvH1 ASP 217 H 0.18 0.04 -0.20 -0.55 8.40 7.88 1duvH1 ASP 217 HA 0.08 0.12 0.59 -0.75 4.63 4.68 1duvH1 ASP 217 HB2 0.09 0.04 0.07 -0.04 2.71 2.87 1duvH1 ASP 217 HB3 0.09 0.02 0.12 -0.04 2.70 2.89 1duvH1 VAL 218 H 0.02 0.26 0.17 -0.55 8.24 8.14 1duvH1 VAL 218 HA 0.09 0.12 0.25 -0.75 4.13 3.84 1duvH1 VAL 218 HB -0.04 -0.07 0.12 -0.04 2.12 2.08 1duvH1 VAL 218 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1duvH1 VAL 218 HG23 -0.17 0.07 0.03 -0.04 0.95 0.84 1duvH1 ALA 219 H 0.02 0.06 -0.06 -0.55 8.40 7.87 1duvH1 ALA 219 HA 0.02 0.14 0.36 -0.75 4.34 4.11 1duvH1 ALA 219 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 1duvH1 LYS 220 H 0.04 -0.04 -0.25 -0.55 8.42 7.62 1duvH1 LYS 220 HA 0.03 0.13 0.40 -0.75 4.32 4.13 1duvH1 LYS 220 HB2 0.05 -0.12 0.05 -0.04 1.87 1.82 1duvH1 LYS 220 HB3 0.04 0.07 -0.07 -0.04 1.79 1.79 1duvH1 LYS 220 HG2 0.03 0.05 -0.00 -0.04 1.46 1.50 1duvH1 LYS 220 HG3 0.03 0.02 -0.03 -0.04 1.46 1.44 1duvH1 LYS 220 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1duvH1 LYS 220 HD3 0.04 -0.10 0.00 -0.04 1.68 1.58 1duvH1 GLY 221 H 0.07 0.52 -0.21 -0.55 8.43 8.25 1duvH1 GLY 221 HA2 0.05 -0.01 0.24 -0.51 4.01 3.78 1duvH1 GLY 221 HA3 0.08 -0.01 0.20 -0.51 4.01 3.77 1duvH1 VAL 222 H 0.06 0.58 -0.20 -0.55 8.24 8.13 1duvH1 VAL 222 HA 0.06 0.14 0.70 -0.75 4.13 4.29 1duvH1 VAL 222 HB 0.06 -0.07 0.03 -0.04 2.12 2.10 1duvH1 VAL 222 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 1duvH1 VAL 222 HG23 0.04 0.05 -0.30 -0.04 0.95 0.70 1duvH1 GLU 223 H 0.04 0.24 -0.37 -0.55 8.60 7.96 1duvH1 GLU 223 HA 0.02 0.08 0.50 -0.75 4.29 4.14 1duvH1 GLU 223 HB2 0.03 0.12 0.19 -0.04 2.09 2.38 1duvH1 GLU 223 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 1duvH1 GLU 223 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 1duvH1 GLU 223 HG3 0.02 -0.12 -0.00 -0.04 2.34 2.20 1duvH1 GLY 224 H 0.02 0.55 0.36 -0.55 8.43 8.81 1duvH1 GLY 224 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1duvH1 GLY 224 HA3 0.02 0.01 0.44 -0.51 4.01 3.96 1duvH1 ALA 225 H 0.03 0.40 -0.20 -0.55 8.40 8.09 1duvH1 ALA 225 HA 0.04 0.00 0.35 -0.75 4.34 3.98 1duvH1 ALA 225 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.41 1duvH1 ASP 226 H 0.03 0.46 0.40 -0.55 8.40 8.74 1duvH1 ASP 226 HA -0.19 0.12 0.74 -0.75 4.63 4.54 1duvH1 ASP 226 HB2 0.01 0.06 0.22 -0.04 2.71 2.95 1duvH1 ASP 226 HB3 -0.51 0.01 0.07 -0.04 2.70 2.22 1duvH1 PHE 227 H 0.12 0.30 0.29 -0.55 8.34 8.49 1duvH1 PHE 227 HA 0.04 0.30 0.87 -0.75 4.62 5.08 1duvH1 PHE 227 HB2 0.06 -0.09 0.07 -0.04 3.15 3.15 1duvH1 PHE 227 HB3 0.04 -0.04 -0.08 -0.04 3.06 2.93 1duvH1 PHE 227 HD2 0.02 -0.03 -0.12 -0.04 7.28 7.10 1duvH1 PHE 227 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 1duvH1 PHE 227 HZ 0.11 0.17 -0.08 -0.04 7.32 7.49 1duvH1 ILE 228 H 0.20 0.65 0.33 -0.55 8.25 8.89 1duvH1 ILE 228 HA 0.17 0.17 0.97 -0.75 4.18 4.74 1duvH1 ILE 228 HB 0.26 -0.03 0.06 -0.04 1.89 2.14 1duvH1 ILE 228 HG12 0.12 0.07 -0.05 -0.04 1.49 1.59 1duvH1 ILE 228 HG13 0.11 0.04 -0.22 -0.04 1.21 1.10 1duvH1 ILE 228 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 1duvH1 ILE 228 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 1duvH1 TYR 229 H 0.20 0.72 0.37 -0.55 8.29 9.02 1duvH1 TYR 229 HA -0.24 0.28 0.98 -0.75 4.56 4.83 1duvH1 TYR 229 HB2 -0.00 0.02 -0.12 -0.04 3.06 2.92 1duvH1 TYR 229 HB3 0.11 -0.02 0.14 -0.04 2.98 3.17 1duvH1 TYR 229 HD2 -0.02 0.06 -0.22 -0.04 7.15 6.93 1duvH1 TYR 229 HE2 -0.06 -0.04 -0.11 -0.04 6.85 6.60 1duvH1 THR 230 H -0.31 0.39 0.35 -0.55 8.28 8.16 1duvH1 THR 230 HA -0.26 0.27 0.66 -0.75 4.39 4.31 1duvH1 THR 230 HB 0.14 0.06 -0.11 -0.04 4.32 4.37 1duvH1 THR 230 HG23 0.29 -0.01 -0.19 -0.04 1.22 1.27 1duvH1 ASP 231 H -0.09 0.48 0.26 -0.55 8.40 8.51 1duvH1 ASP 231 HA -0.55 -0.03 0.57 -0.75 4.63 3.86 1duvH1 ASP 231 HB2 0.17 0.09 -0.24 -0.04 2.71 2.70 1duvH1 ASP 231 HB3 0.25 0.07 -0.14 -0.04 2.70 2.84 1duvH1 VAL 232 H 0.08 0.14 0.13 -0.55 8.24 8.04 1duvH1 VAL 232 HA -0.04 -0.03 0.48 -0.75 4.13 3.79 1duvH1 VAL 232 HB 0.27 -0.01 0.10 -0.04 2.12 2.43 1duvH1 VAL 232 HG13 -0.07 -0.01 0.10 -0.04 0.97 0.95 1duvH1 VAL 232 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1duvH1 TRP 233 H 0.07 0.08 0.18 -0.55 7.97 7.76 1duvH1 TRP 233 HA -0.02 0.12 0.53 -0.75 4.62 4.50 1duvH1 TRP 233 HB2 0.07 -0.03 0.00 -0.04 3.23 3.23 1duvH1 TRP 233 HB3 -0.05 0.04 -0.02 -0.04 3.23 3.16 1duvH1 TRP 233 HD1 0.04 -0.08 -0.00 -0.04 7.22 7.14 1duvH1 TRP 233 HE1 0.09 0.15 -0.04 -0.04 10.20 10.35 1duvH1 TRP 233 HE3 0.24 -0.03 -0.07 -0.04 7.59 7.69 1duvH1 TRP 233 HZ2 0.11 0.13 -0.22 -0.04 7.44 7.42 1duvH1 TRP 233 HZ3 0.07 0.06 -0.07 -0.04 7.13 7.15 1duvH1 TRP 233 HH2 0.08 0.16 -0.17 -0.04 7.19 7.22 1duvH1 VAL 234 H -0.34 0.11 -0.22 -0.55 8.24 7.24 1duvH1 VAL 234 HA -0.33 0.15 0.64 -0.75 4.13 3.84 1duvH1 VAL 234 HB -2.41 -0.06 -0.00 -0.04 2.12 -0.40 1duvH1 VAL 234 HG13 -0.53 0.03 -0.18 -0.04 0.97 0.25 1duvH1 VAL 234 HG23 -0.95 -0.01 -0.37 -0.04 0.95 -0.42 1duvH1 SER 235 H -0.12 0.14 0.01 -0.55 8.46 7.94 1duvH1 SER 235 HA -0.01 0.13 0.64 -0.75 4.49 4.49 1duvH1 SER 235 HB2 -0.04 0.02 0.05 -0.04 3.95 3.93 1duvH1 SER 235 HB3 -0.03 0.06 0.09 -0.04 3.93 4.00 1duvH1 MET 236 H -0.00 0.11 0.13 -0.55 8.47 8.17 1duvH1 MET 236 HA 0.06 0.04 0.42 -0.75 4.52 4.28 1duvH1 MET 236 HB2 -0.05 0.03 0.12 -0.04 2.15 2.20 1duvH1 MET 236 HB3 -0.02 0.02 0.03 -0.04 2.03 2.02 1duvH1 MET 236 HG2 0.05 -0.00 0.07 -0.04 2.63 2.70 1duvH1 MET 236 HG3 0.01 -0.01 0.10 -0.04 2.56 2.62 1duvH1 MET 236 HE3 -0.03 0.00 0.03 -0.04 2.10 2.05 1duvH1 GLY 237 H 0.08 0.14 0.16 -0.55 8.43 8.26 1duvH1 GLY 237 HA2 0.19 0.01 0.35 -0.51 4.01 4.05 1duvH1 GLY 237 HA3 0.13 0.15 0.68 -0.51 4.01 4.45 1duvH1 GLU 238 H 0.02 0.42 -0.31 -0.55 8.60 8.19 1duvH1 GLU 238 HA 0.03 0.04 0.52 -0.75 4.29 4.13 1duvH1 GLU 238 HB2 -0.09 0.06 0.02 -0.04 2.09 2.04 1duvH1 GLU 238 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 1duvH1 GLU 238 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1duvH1 GLU 238 HG3 -0.04 0.05 -0.10 -0.04 2.34 2.21 1duvH1 ALA 239 H 0.02 0.10 0.17 -0.55 8.40 8.15 1duvH1 ALA 239 HA 0.07 0.12 0.43 -0.75 4.34 4.20 1duvH1 ALA 239 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1duvH1 LYS 240 H 0.12 0.20 0.18 -0.55 8.42 8.37 1duvH1 LYS 240 HA 0.30 0.14 0.38 -0.75 4.32 4.38 1duvH1 LYS 240 HB2 0.31 0.01 0.13 -0.04 1.87 2.28 1duvH1 LYS 240 HB3 0.21 0.05 0.14 -0.04 1.79 2.15 1duvH1 LYS 240 HG2 0.12 -0.03 0.10 -0.04 1.46 1.61 1duvH1 LYS 240 HG3 0.15 0.02 -0.16 -0.04 1.46 1.43 1duvH1 LYS 240 HD2 0.11 0.01 -0.01 -0.04 1.69 1.77 1duvH1 LYS 240 HD3 0.11 0.01 0.03 -0.04 1.68 1.79 1duvH1 LYS 240 HE2 0.07 -0.00 0.01 -0.04 2.99 3.03 1duvH1 LYS 240 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1duvH1 GLU 241 H 0.10 0.08 -0.35 -0.55 8.60 7.88 1duvH1 GLU 241 HA 0.15 0.11 0.45 -0.75 4.29 4.24 1duvH1 GLU 241 HB2 0.06 -0.01 0.01 -0.04 2.09 2.11 1duvH1 GLU 241 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 1duvH1 GLU 241 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 1duvH1 GLU 241 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 1duvH1 LYS 242 H 0.03 0.45 -0.50 -0.55 8.42 7.85 1duvH1 LYS 242 HA -0.02 0.07 0.43 -0.75 4.32 4.04 1duvH1 LYS 242 HB2 -0.20 0.18 0.01 -0.04 1.87 1.82 1duvH1 LYS 242 HB3 -0.18 -0.01 0.03 -0.04 1.79 1.59 1duvH1 LYS 242 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1duvH1 LYS 242 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.33 1duvH1 LYS 242 HD2 -0.07 0.03 0.04 -0.04 1.69 1.65 1duvH1 LYS 242 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1duvH1 LYS 242 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1duvH1 LYS 242 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1duvH1 TRP 243 H 0.21 0.43 -0.32 -0.55 7.97 7.74 1duvH1 TRP 243 HA -0.03 0.02 0.34 -0.75 4.62 4.20 1duvH1 TRP 243 HB2 0.06 0.15 0.13 -0.04 3.23 3.52 1duvH1 TRP 243 HB3 -0.19 0.02 -0.06 -0.04 3.23 2.96 1duvH1 TRP 243 HD1 0.07 0.13 0.13 -0.04 7.22 7.50 1duvH1 TRP 243 HE1 0.09 -0.00 -0.04 -0.04 10.20 10.20 1duvH1 TRP 243 HE3 0.04 0.04 -0.03 -0.04 7.59 7.59 1duvH1 TRP 243 HZ2 0.30 0.02 -0.04 -0.04 7.44 7.68 1duvH1 TRP 243 HZ3 0.18 -0.05 0.01 -0.04 7.13 7.23 1duvH1 TRP 243 HH2 0.47 -0.07 0.03 -0.04 7.19 7.57 1duvH1 ALA 244 H 0.24 0.19 -0.13 -0.55 8.40 8.15 1duvH1 ALA 244 HA 0.03 0.10 0.38 -0.75 4.34 4.09 1duvH1 ALA 244 HB3 0.24 0.03 0.09 -0.04 1.41 1.73 1duvH1 GLU 245 H 0.05 0.23 -0.14 -0.55 8.60 8.20 1duvH1 GLU 245 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1duvH1 GLU 245 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 1duvH1 GLU 245 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 1duvH1 GLU 245 HG2 -0.05 0.01 -0.17 -0.04 2.34 2.09 1duvH1 GLU 245 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1duvH1 ARG 246 H -0.06 0.74 -0.08 -0.55 8.46 8.50 1duvH1 ARG 246 HA -0.14 0.01 0.39 -0.75 4.34 3.85 1duvH1 ARG 246 HB2 -0.08 0.02 0.07 -0.04 1.90 1.88 1duvH1 ARG 246 HB3 -0.07 -0.08 -0.05 -0.04 1.80 1.56 1duvH1 ARG 246 HG2 -0.11 -0.03 0.12 -0.04 1.67 1.61 1duvH1 ARG 246 HG3 -0.19 -0.08 0.00 -0.04 1.67 1.37 1duvH1 ARG 246 HD2 -0.06 0.16 0.12 -0.04 3.22 3.40 1duvH1 ARG 246 HD3 -0.10 -0.06 0.03 -0.04 3.22 3.05 1duvH1 ILE 247 H -0.10 0.77 -0.07 -0.55 8.25 8.30 1duvH1 ILE 247 HA -0.49 -0.05 0.46 -0.75 4.18 3.35 1duvH1 ILE 247 HB -0.37 0.14 0.13 -0.04 1.89 1.75 1duvH1 ILE 247 HG12 0.55 -0.07 -0.01 -0.04 1.49 1.92 1duvH1 ILE 247 HG13 0.34 -0.07 0.03 -0.04 1.21 1.46 1duvH1 ILE 247 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 1duvH1 ILE 247 HD13 -0.49 -0.01 -0.10 -0.04 0.88 0.23 1duvH1 ALA 248 H -0.10 0.55 -0.13 -0.55 8.40 8.17 1duvH1 ALA 248 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1duvH1 ALA 248 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1duvH1 LEU 249 H -0.15 0.32 -0.27 -0.55 8.37 7.73 1duvH1 LEU 249 HA -0.08 0.05 0.50 -0.75 4.35 4.07 1duvH1 LEU 249 HB2 -0.14 0.19 0.19 -0.04 1.64 1.84 1duvH1 LEU 249 HB3 -0.19 0.00 -0.03 -0.04 1.64 1.39 1duvH1 LEU 249 HG -0.13 -0.11 0.00 -0.04 1.64 1.36 1duvH1 LEU 249 HD13 -0.07 0.00 0.01 -0.04 0.93 0.83 1duvH1 LEU 249 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 1duvH1 LEU 250 H -0.45 0.53 -0.01 -0.55 8.37 7.89 1duvH1 LEU 250 HA -0.14 0.22 1.01 -0.75 4.35 4.68 1duvH1 LEU 250 HB2 -1.63 0.04 0.02 -0.04 1.64 0.03 1duvH1 LEU 250 HB3 -1.02 -0.08 0.05 -0.04 1.64 0.55 1duvH1 LEU 250 HG -0.35 0.00 -0.11 -0.04 1.64 1.14 1duvH1 LEU 250 HD13 -0.20 -0.05 -0.04 -0.04 0.93 0.61 1duvH1 LEU 250 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.43 1duvH1 ARG 251 H -0.40 0.65 -0.01 -0.55 8.46 8.15 1duvH1 ARG 251 HA -0.29 0.00 0.32 -0.75 4.34 3.62 1duvH1 ARG 251 HB2 0.06 -0.02 0.06 -0.04 1.90 1.96 1duvH1 ARG 251 HB3 -0.10 0.01 0.13 -0.04 1.80 1.80 1duvH1 ARG 251 HG2 -0.10 0.14 0.11 -0.04 1.67 1.78 1duvH1 ARG 251 HG3 -0.02 -0.06 -0.06 -0.04 1.67 1.49 1duvH1 ARG 251 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 1duvH1 ARG 251 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1duvH1 GLU 252 H -0.04 0.19 -0.33 -0.55 8.60 7.87 1duvH1 GLU 252 HA -0.04 0.08 0.43 -0.75 4.29 4.01 1duvH1 GLU 252 HB2 -0.11 0.06 0.03 -0.04 2.09 2.03 1duvH1 GLU 252 HB3 -0.24 -0.02 0.10 -0.04 1.99 1.79 1duvH1 GLU 252 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 1duvH1 GLU 252 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.28 1duvH1 TYR 253 H 0.15 0.58 -0.57 -0.55 8.29 7.90 1duvH1 TYR 253 HA 0.07 0.15 0.80 -0.75 4.56 4.83 1duvH1 TYR 253 HB2 -0.00 0.06 0.15 -0.04 3.06 3.23 1duvH1 TYR 253 HB3 0.09 -0.07 0.21 -0.04 2.98 3.17 1duvH1 TYR 253 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 1duvH1 TYR 253 HE2 0.02 0.03 -0.09 -0.04 6.85 6.78 1duvH1 GLN 254 H 0.21 0.32 -0.35 -0.55 8.47 8.10 1duvH1 GLN 254 HA 0.49 0.06 0.41 -0.75 4.36 4.56 1duvH1 GLN 254 HB2 0.45 0.07 0.05 -0.04 2.15 2.68 1duvH1 GLN 254 HB3 0.19 -0.06 -0.01 -0.04 2.02 2.10 1duvH1 GLN 254 HG2 0.13 -0.13 -0.70 -0.04 2.40 1.66 1duvH1 GLN 254 HG3 0.18 0.29 -0.32 -0.04 2.39 2.50 1duvH1 GLN 254 HE21 0.10 -0.03 -0.24 -0.04 6.97 6.76 1duvH1 GLN 254 HE22 0.12 0.35 -0.36 -0.04 7.69 7.77 1duvH1 VAL 255 H 0.17 0.78 0.31 -0.55 8.24 8.95 1duvH1 VAL 255 HA 0.09 0.12 0.74 -0.75 4.13 4.33 1duvH1 VAL 255 HB 0.09 -0.08 0.25 -0.04 2.12 2.34 1duvH1 VAL 255 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1duvH1 VAL 255 HG23 0.23 0.04 -0.06 -0.04 0.95 1.12 1duvH1 ASN 256 H 0.03 0.25 0.16 -0.55 8.53 8.43 1duvH1 ASN 256 HA -0.03 0.06 0.76 -0.75 4.76 4.79 1duvH1 ASN 256 HB2 0.02 -0.09 0.12 -0.04 2.88 2.88 1duvH1 ASN 256 HB3 0.03 0.12 -0.13 -0.04 2.79 2.77 1duvH1 ASN 256 HD21 0.05 0.11 -0.07 -0.04 7.03 7.07 1duvH1 ASN 256 HD22 0.06 0.04 -0.14 -0.04 7.74 7.66 1duvH1 SER 257 H -0.01 0.17 0.12 -0.55 8.46 8.20 1duvH1 SER 257 HA -0.01 0.11 0.32 -0.75 4.49 4.16 1duvH1 SER 257 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1duvH1 SER 257 HB3 0.00 0.10 -0.01 -0.04 3.93 3.99 1duvH1 LYS 258 H 0.01 0.06 -0.31 -0.55 8.42 7.63 1duvH1 LYS 258 HA 0.01 0.14 0.45 -0.75 4.32 4.17 1duvH1 LYS 258 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1duvH1 LYS 258 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1duvH1 MET 259 H 0.02 0.14 -0.13 -0.55 8.47 7.96 1duvH1 MET 259 HA 0.03 0.09 0.43 -0.75 4.52 4.30 1duvH1 MET 259 HB2 0.04 0.05 0.11 -0.04 2.15 2.32 1duvH1 MET 259 HB3 0.05 -0.02 0.12 -0.04 2.03 2.13 1duvH1 MET 259 HG2 0.07 0.04 -0.21 -0.04 2.63 2.49 1duvH1 MET 259 HG3 0.06 -0.00 -0.03 -0.04 2.56 2.54 1duvH1 MET 259 HE3 0.11 0.04 -0.15 -0.04 2.10 2.05 1duvH1 MET 260 H 0.02 0.31 -0.17 -0.55 8.47 8.08 1duvH1 MET 260 HA 0.04 0.10 0.30 -0.75 4.52 4.21 1duvH1 MET 260 HB2 0.00 0.02 0.02 -0.04 2.15 2.16 1duvH1 MET 260 HB3 0.01 0.09 -0.07 -0.04 2.03 2.02 1duvH1 MET 260 HG2 -0.01 0.02 -0.17 -0.04 2.63 2.43 1duvH1 MET 260 HG3 -0.03 -0.08 -0.17 -0.04 2.56 2.24 1duvH1 MET 260 HE3 0.06 0.02 -0.28 -0.04 2.10 1.86 1duvH1 GLN 261 H 0.01 0.27 -0.47 -0.55 8.47 7.74 1duvH1 GLN 261 HA 0.01 0.05 0.39 -0.75 4.36 4.05 1duvH1 GLN 261 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1duvH1 GLN 261 HB3 0.01 0.15 0.21 -0.04 2.02 2.35 1duvH1 GLN 261 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 1duvH1 GLN 261 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 1duvH1 GLN 261 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1duvH1 GLN 261 HE22 0.01 -0.02 0.06 -0.04 7.69 7.69 1duvH1 LEU 262 H 0.02 0.39 -0.15 -0.55 8.37 8.08 1duvH1 LEU 262 HA 0.01 0.00 0.33 -0.75 4.35 3.94 1duvH1 LEU 262 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 1duvH1 LEU 262 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1duvH1 LEU 262 HG 0.01 0.15 0.07 -0.04 1.64 1.83 1duvH1 LEU 262 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.72 1duvH1 LEU 262 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1duvH1 THR 263 H 0.02 0.28 -0.66 -0.55 8.28 7.37 1duvH1 THR 263 HA 0.03 0.21 0.40 -0.75 4.39 4.27 1duvH1 THR 263 HB 0.02 0.01 0.17 -0.04 4.32 4.48 1duvH1 THR 263 HG23 0.04 0.04 -0.00 -0.04 1.22 1.26 1duvH1 GLY 264 H 0.01 0.51 -0.19 -0.55 8.43 8.22 1duvH1 GLY 264 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1duvH1 GLY 264 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1duvH1 ASN 265 H 0.00 0.06 -0.55 -0.55 8.53 7.49 1duvH1 ASN 265 HA -0.01 0.24 1.02 -0.75 4.76 5.25 1duvH1 ASN 265 HB2 -0.01 0.08 -0.12 -0.04 2.88 2.79 1duvH1 ASN 265 HB3 -0.02 0.08 0.06 -0.04 2.79 2.87 1duvH1 ASN 265 HD21 -0.10 -0.02 -0.10 -0.04 7.03 6.77 1duvH1 ASN 265 HD22 -0.07 0.67 0.17 -0.04 7.74 8.47 1duvH1 PRO 266 HA -0.01 0.05 0.38 -0.51 4.44 4.35 1duvH1 PRO 266 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1duvH1 PRO 266 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 1duvH1 PRO 266 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1duvH1 PRO 266 HG3 -0.00 0.00 0.01 -0.04 2.03 2.00 1duvH1 PRO 266 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1duvH1 PRO 266 HD3 -0.00 0.36 0.02 -0.04 3.65 3.99 1duvH1 GLU 267 H -0.03 0.05 -0.46 -0.55 8.60 7.62 1duvH1 GLU 267 HA -0.02 0.17 0.77 -0.75 4.29 4.45 1duvH1 GLU 267 HB2 -0.06 0.04 -0.02 -0.04 2.09 2.01 1duvH1 GLU 267 HB3 -0.04 0.05 0.12 -0.04 1.99 2.08 1duvH1 GLU 267 HG2 -0.02 -0.09 -0.05 -0.04 2.34 2.13 1duvH1 GLU 267 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.30 1duvH1 VAL 268 H -0.04 0.38 -0.20 -0.55 8.24 7.84 1duvH1 VAL 268 HA -0.16 0.21 0.36 -0.75 4.13 3.79 1duvH1 VAL 268 HB -0.03 0.11 0.07 -0.04 2.12 2.23 1duvH1 VAL 268 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1duvH1 VAL 268 HG23 0.01 -0.04 -0.40 -0.04 0.95 0.48 1duvH1 LYS 269 H -0.20 0.50 0.38 -0.55 8.42 8.54 1duvH1 LYS 269 HA 0.02 0.22 1.00 -0.75 4.32 4.81 1duvH1 LYS 269 HB2 0.13 -0.07 0.14 -0.04 1.87 2.03 1duvH1 LYS 269 HB3 0.03 -0.05 0.15 -0.04 1.79 1.87 1duvH1 LYS 269 HG2 -0.12 0.25 -0.01 -0.04 1.46 1.55 1duvH1 LYS 269 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 1duvH1 LYS 269 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 1duvH1 LYS 269 HD3 -0.00 0.04 0.14 -0.04 1.68 1.82 1duvH1 LYS 269 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.84 1duvH1 LYS 269 HE3 -0.01 0.17 -0.15 -0.04 2.99 2.95 1duvH1 PHE 270 H 0.11 0.71 0.19 -0.55 8.34 8.80 1duvH1 PHE 270 HA 0.02 0.31 1.09 -0.75 4.62 5.28 1duvH1 PHE 270 HB2 -0.03 0.00 -0.16 -0.04 3.15 2.92 1duvH1 PHE 270 HB3 -0.10 -0.05 -0.09 -0.04 3.06 2.78 1duvH1 PHE 270 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.01 1duvH1 PHE 270 HE2 0.02 -0.06 -0.19 -0.04 7.38 7.11 1duvH1 PHE 270 HZ 0.22 -0.14 -0.17 -0.04 7.32 7.20 1duvH1 LEU 271 H -0.70 0.81 0.42 -0.55 8.37 8.35 1duvH1 LEU 271 HA -0.62 0.06 0.83 -0.75 4.35 3.88 1duvH1 LEU 271 HB2 -0.40 0.04 -0.02 -0.04 1.64 1.23 1duvH1 LEU 271 HB3 -0.77 -0.08 -0.07 -0.04 1.64 0.68 1duvH1 LEU 271 HG -0.12 0.05 -0.39 -0.04 1.64 1.14 1duvH1 LEU 271 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.58 1duvH1 LEU 271 HD23 -0.25 -0.00 -0.11 -0.04 0.89 0.49 1duvH1 HIS 272 H -0.60 0.29 0.09 -0.55 8.41 7.65 1duvH1 HIS 272 HA -0.62 0.26 0.69 -0.75 4.63 4.21 1duvH1 HIS 272 HB2 -0.38 0.11 -0.28 -0.04 3.26 2.68 1duvH1 HIS 272 HB3 -0.15 -0.02 -0.02 -0.04 3.20 2.96 1duvH1 HIS 272 HD2 0.31 0.07 -0.21 -0.04 6.97 7.10 1duvH1 HIS 272 HE1 -0.02 0.15 -0.09 -0.04 7.75 7.75 1duvH1 CYS 273 H -0.22 0.27 0.16 -0.55 8.50 8.16 1duvH1 CYS 273 HA -0.01 0.10 0.41 -0.75 4.58 4.33 1duvH1 CYS 273 HB2 0.15 0.03 0.09 -0.04 2.97 3.20 1duvH1 CYS 273 HB3 0.24 -0.01 0.09 -0.04 2.97 3.25 1duvH1 LEU 274 H 0.75 -0.06 -0.36 -0.55 8.37 8.16 1duvH1 LEU 274 HA 0.01 -0.14 -0.10 -0.75 4.35 3.37 1duvH1 LEU 274 HB2 0.05 0.26 0.26 -0.04 1.64 2.16 1duvH1 LEU 274 HB3 0.03 -0.13 0.11 -0.04 1.64 1.61 1duvH1 LEU 274 HG -0.05 0.30 -0.40 -0.04 1.64 1.45 1duvH1 LEU 274 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1duvH1 LEU 274 HD23 -0.04 -0.05 -0.11 -0.04 0.89 0.64 1duvH1 PRO 275 HA -0.04 0.08 0.37 -0.51 4.44 4.34 1duvH1 PRO 275 HB2 -0.17 0.05 -0.03 -0.04 2.28 2.08 1duvH1 PRO 275 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 1duvH1 PRO 275 HG2 -0.14 -0.02 0.04 -0.04 2.03 1.88 1duvH1 PRO 275 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1duvH1 PRO 275 HD2 0.02 0.13 0.41 -0.04 3.68 4.20 1duvH1 PRO 275 HD3 0.01 0.03 0.19 -0.04 3.65 3.84 1duvH1 ALA 276 H -0.19 0.24 0.14 -0.55 8.40 8.04 1duvH1 ALA 276 HA -0.30 0.14 0.86 -0.75 4.34 4.29 1duvH1 ALA 276 HB3 -0.67 0.04 -0.07 -0.04 1.41 0.66 1duvH1 PHE 277 H -0.07 0.17 0.05 -0.55 8.34 7.94 1duvH1 PHE 277 HA -0.19 0.13 0.76 -0.75 4.62 4.57 1duvH1 PHE 277 HB2 -0.13 -0.08 0.26 -0.04 3.15 3.17 1duvH1 PHE 277 HB3 -0.15 0.10 0.16 -0.04 3.06 3.12 1duvH1 PHE 277 HD2 0.03 -0.02 0.03 -0.04 7.28 7.29 1duvH1 PHE 277 HE2 0.29 -0.02 -0.06 -0.04 7.38 7.55 1duvH1 PHE 277 HZ 0.11 0.03 -0.08 -0.04 7.32 7.34 1duvH1 HIS 278 H -0.46 0.24 -0.12 -0.55 8.41 7.52 1duvH1 HIS 278 HA -0.11 0.28 1.02 -0.75 4.63 5.08 1duvH1 HIS 278 HB2 -0.18 0.05 -0.18 -0.04 3.26 2.91 1duvH1 HIS 278 HB3 -0.39 -0.03 -0.23 -0.04 3.20 2.51 1duvH1 HIS 278 HD2 -1.03 -0.09 -0.17 -0.04 6.97 5.64 1duvH1 HIS 278 HE1 -0.09 0.06 -0.09 -0.04 7.75 7.58 1duvH1 ASP 279 H -0.27 0.16 -0.00 -0.55 8.40 7.74 1duvH1 ASP 279 HA -0.06 0.12 0.33 -0.75 4.63 4.26 1duvH1 ASP 279 HB2 -0.07 -0.03 0.16 -0.04 2.71 2.73 1duvH1 ASP 279 HB3 -0.06 0.22 -0.10 -0.04 2.70 2.71 1duvH1 ASP 280 H -0.06 0.25 0.07 -0.55 8.40 8.12 1duvH1 ASP 280 HA -0.08 0.17 0.74 -0.75 4.63 4.71 1duvH1 ASP 280 HB2 -0.03 0.04 0.19 -0.04 2.71 2.87 1duvH1 ASP 280 HB3 -0.02 0.03 0.00 -0.04 2.70 2.67 1duvH1 GLN 281 H -0.12 0.04 -0.38 -0.55 8.47 7.47 1duvH1 GLN 281 HA -0.04 0.28 0.71 -0.75 4.36 4.55 1duvH1 GLN 281 HB2 -0.11 -0.04 0.03 -0.04 2.15 1.99 1duvH1 GLN 281 HB3 -0.04 0.07 0.17 -0.04 2.02 2.18 1duvH1 GLN 281 HG2 -0.05 -0.15 -0.06 -0.04 2.40 2.09 1duvH1 GLN 281 HG3 -0.03 0.08 -0.01 -0.04 2.39 2.40 1duvH1 GLN 281 HE21 -0.02 0.09 -0.12 -0.04 6.97 6.88 1duvH1 GLN 281 HE22 -0.03 -0.21 -0.26 -0.04 7.69 7.15 1duvH1 THR 282 H -0.05 0.17 -0.40 -0.55 8.28 7.46 1duvH1 THR 282 HA -0.00 0.28 0.75 -0.75 4.39 4.66 1duvH1 THR 282 HB 0.09 0.01 0.10 -0.04 4.32 4.47 1duvH1 THR 282 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.05 1duvH1 THR 283 H 0.01 0.22 0.13 -0.55 8.28 8.09 1duvH1 THR 283 HA -0.03 0.18 0.41 -0.75 4.39 4.20 1duvH1 THR 283 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 1duvH1 THR 283 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1duvH1 LEU 284 H 0.02 0.10 -0.03 -0.55 8.37 7.91 1duvH1 LEU 284 HA -0.16 0.15 0.48 -0.75 4.35 4.07 1duvH1 LEU 284 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 1duvH1 LEU 284 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 1duvH1 LEU 284 HG -0.46 -0.01 -0.04 -0.04 1.64 1.09 1duvH1 LEU 284 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 1duvH1 LEU 284 HD23 0.36 0.01 -0.03 -0.04 0.89 1.19 1duvH1 GLY 285 H -0.09 0.01 -0.32 -0.55 8.43 7.48 1duvH1 GLY 285 HA2 -0.82 0.06 0.41 -0.51 4.01 3.15 1duvH1 GLY 285 HA3 -0.19 0.04 0.27 -0.51 4.01 3.63 1duvH1 LYS 286 H -0.13 0.50 -0.18 -0.55 8.42 8.06 1duvH1 LYS 286 HA -0.09 0.03 0.50 -0.75 4.32 4.00 1duvH1 LYS 286 HB2 -0.06 0.13 0.17 -0.04 1.87 2.08 1duvH1 LYS 286 HB3 -0.07 0.11 0.15 -0.04 1.79 1.94 1duvH1 LYS 286 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.18 1duvH1 LYS 286 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.41 1duvH1 LYS 286 HD2 -0.03 0.06 0.06 -0.04 1.69 1.74 1duvH1 LYS 286 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 1duvH1 LYS 286 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1duvH1 LYS 286 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1duvH1 LYS 287 H -0.16 0.35 -0.20 -0.55 8.42 7.86 1duvH1 LYS 287 HA -0.11 0.06 0.43 -0.75 4.32 3.95 1duvH1 LYS 287 HB2 -0.11 0.04 0.14 -0.04 1.87 1.90 1duvH1 LYS 287 HB3 -0.21 0.04 0.27 -0.04 1.79 1.85 1duvH1 LYS 287 HG2 -0.15 -0.05 0.01 -0.04 1.46 1.23 1duvH1 LYS 287 HG3 -0.18 0.01 -0.26 -0.04 1.46 0.99 1duvH1 LYS 287 HD2 -0.09 0.00 0.03 -0.04 1.69 1.58 1duvH1 LYS 287 HD3 -0.07 0.01 0.02 -0.04 1.68 1.59 1duvH1 LYS 287 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1duvH1 LYS 287 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.80 1duvH1 MET 288 H -0.35 0.54 -0.08 -0.55 8.47 8.03 1duvH1 MET 288 HA -0.03 0.03 0.38 -0.75 4.52 4.14 1duvH1 MET 288 HB2 -0.56 0.05 0.06 -0.04 2.15 1.66 1duvH1 MET 288 HB3 -0.36 -0.02 0.01 -0.04 2.03 1.62 1duvH1 MET 288 HG2 -0.67 0.17 0.13 -0.04 2.63 2.22 1duvH1 MET 288 HG3 -1.51 -0.09 -0.00 -0.04 2.56 0.92 1duvH1 MET 288 HE3 -0.00 -0.02 -0.18 -0.04 2.10 1.85 1duvH1 ALA 289 H -0.19 0.43 -0.27 -0.55 8.40 7.82 1duvH1 ALA 289 HA -0.16 0.10 0.42 -0.75 4.34 3.95 1duvH1 ALA 289 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 1duvH1 GLU 290 H -0.08 0.50 -0.18 -0.55 8.60 8.28 1duvH1 GLU 290 HA 0.04 0.05 0.49 -0.75 4.29 4.13 1duvH1 GLU 290 HB2 -0.06 0.09 0.15 -0.04 2.09 2.23 1duvH1 GLU 290 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 1duvH1 GLU 290 HG2 -0.00 0.19 0.10 -0.04 2.34 2.59 1duvH1 GLU 290 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1duvH1 GLU 291 H -0.13 0.58 0.05 -0.55 8.60 8.55 1duvH1 GLU 291 HA -0.27 0.04 0.39 -0.75 4.29 3.70 1duvH1 GLU 291 HB2 -0.28 -0.04 0.06 -0.04 2.09 1.79 1duvH1 GLU 291 HB3 -0.76 -0.05 0.03 -0.04 1.99 1.17 1duvH1 GLU 291 HG2 -0.15 0.25 0.11 -0.04 2.34 2.51 1duvH1 GLU 291 HG3 -0.15 -0.12 -0.06 -0.04 2.34 1.97 1duvH1 PHE 292 H -0.02 0.34 -0.49 -0.55 8.34 7.61 1duvH1 PHE 292 HA -0.01 0.21 0.91 -0.75 4.62 4.98 1duvH1 PHE 292 HB2 -0.01 0.12 0.01 -0.04 3.15 3.22 1duvH1 PHE 292 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 1duvH1 PHE 292 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 1duvH1 PHE 292 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.23 1duvH1 PHE 292 HZ 0.09 -0.10 -0.09 -0.04 7.32 7.18 1duvH1 GLY 293 H -0.06 0.27 -0.20 -0.55 8.43 7.89 1duvH1 GLY 293 HA2 -0.08 0.01 0.34 -0.51 4.01 3.76 1duvH1 GLY 293 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1duvH1 LEU 294 H -0.25 0.40 -0.06 -0.55 8.37 7.91 1duvH1 LEU 294 HA -0.03 0.20 0.86 -0.75 4.35 4.64 1duvH1 LEU 294 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.53 1duvH1 LEU 294 HB3 0.04 0.11 0.02 -0.04 1.64 1.76 1duvH1 LEU 294 HG 0.13 0.23 -0.38 -0.04 1.64 1.59 1duvH1 LEU 294 HD13 0.30 -0.05 -0.07 -0.04 0.93 1.08 1duvH1 LEU 294 HD23 0.20 0.02 0.02 -0.04 0.89 1.08 1duvH1 HIS 295 H -0.05 0.30 -0.03 -0.55 8.41 8.09 1duvH1 HIS 295 HA -0.00 0.02 0.77 -0.75 4.63 4.66 1duvH1 HIS 295 HB2 0.01 0.05 0.06 -0.04 3.26 3.35 1duvH1 HIS 295 HB3 0.00 -0.03 0.02 -0.04 3.20 3.14 1duvH1 HIS 295 HD2 0.01 0.08 -0.09 -0.04 6.97 6.93 1duvH1 HIS 295 HE1 -0.02 -0.02 -0.19 -0.04 7.75 7.47 1duvH1 GLY 296 H 0.06 0.07 0.10 -0.55 8.43 8.12 1duvH1 GLY 296 HA2 0.04 -0.03 0.38 -0.51 4.01 3.89 1duvH1 GLY 296 HA3 0.05 0.23 0.84 -0.51 4.01 4.63 1duvH1 GLY 297 H -0.00 0.16 -0.35 -0.55 8.43 7.69 1duvH1 GLY 297 HA2 -0.02 -0.20 -0.01 -0.51 4.01 3.26 1duvH1 GLY 297 HA3 0.02 0.26 0.88 -0.51 4.01 4.65 1duvH1 MET 298 H -0.06 0.52 0.25 -0.55 8.47 8.63 1duvH1 MET 298 HA -0.03 0.27 0.83 -0.75 4.52 4.84 1duvH1 MET 298 HB2 -0.17 -0.05 0.29 -0.04 2.15 2.19 1duvH1 MET 298 HB3 -0.55 -0.02 0.14 -0.04 2.03 1.55 1duvH1 MET 298 HG2 -0.04 0.12 -0.09 -0.04 2.63 2.59 1duvH1 MET 298 HG3 -0.12 -0.02 -0.21 -0.04 2.56 2.16 1duvH1 MET 298 HE3 -0.09 0.00 -0.03 -0.04 2.10 1.94 1duvH1 GLU 299 H -0.66 0.02 0.16 -0.55 8.60 7.56 1duvH1 GLU 299 HA -0.51 0.15 0.31 -0.75 4.29 3.48 1duvH1 GLU 299 HB2 -0.26 0.13 0.10 -0.04 2.09 2.03 1duvH1 GLU 299 HB3 -1.16 -0.13 0.13 -0.04 1.99 0.79 1duvH1 GLU 299 HG2 0.09 0.10 -0.28 -0.04 2.34 2.20 1duvH1 GLU 299 HG3 0.11 -0.03 -0.33 -0.04 2.34 2.05 1duvH1 VAL 300 H -0.05 0.08 -0.44 -0.55 8.24 7.28 1duvH1 VAL 300 HA 0.02 0.33 0.68 -0.75 4.13 4.41 1duvH1 VAL 300 HB 0.22 0.04 -0.13 -0.04 2.12 2.20 1duvH1 VAL 300 HG13 0.25 -0.05 -0.22 -0.04 0.97 0.90 1duvH1 VAL 300 HG23 -0.49 0.10 -0.03 -0.04 0.95 0.48 1duvH1 THR 301 H -0.04 0.42 0.24 -0.55 8.28 8.34 1duvH1 THR 301 HA 0.03 0.30 0.70 -0.75 4.39 4.67 1duvH1 THR 301 HB 0.02 -0.03 0.21 -0.04 4.32 4.48 1duvH1 THR 301 HG23 0.03 0.05 -0.07 -0.04 1.22 1.20 1duvH1 ASP 302 H 0.06 0.80 0.46 -0.55 8.40 9.17 1duvH1 ASP 302 HA 0.17 -0.01 0.45 -0.75 4.63 4.48 1duvH1 ASP 302 HB2 0.11 0.32 0.26 -0.04 2.71 3.36 1duvH1 ASP 302 HB3 0.08 -0.05 0.13 -0.04 2.70 2.82 1duvH1 GLU 303 H 0.03 0.10 -0.10 -0.55 8.60 8.08 1duvH1 GLU 303 HA 0.03 0.13 0.35 -0.75 4.29 4.04 1duvH1 GLU 303 HB2 0.02 0.05 0.12 -0.04 2.09 2.23 1duvH1 GLU 303 HB3 0.00 -0.14 0.11 -0.04 1.99 1.92 1duvH1 GLU 303 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.04 1duvH1 GLU 303 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1duvH1 VAL 304 H -0.06 0.03 -0.18 -0.55 8.24 7.49 1duvH1 VAL 304 HA -0.10 0.09 0.41 -0.75 4.13 3.78 1duvH1 VAL 304 HB -0.29 0.04 0.06 -0.04 2.12 1.89 1duvH1 VAL 304 HG13 -0.59 0.03 -0.27 -0.04 0.97 0.10 1duvH1 VAL 304 HG23 -0.10 -0.02 -0.20 -0.04 0.95 0.58 1duvH1 PHE 305 H -0.04 0.57 -0.15 -0.55 8.34 8.17 1duvH1 PHE 305 HA -0.19 -0.03 0.23 -0.75 4.62 3.88 1duvH1 PHE 305 HB2 -0.23 0.04 -0.03 -0.04 3.15 2.90 1duvH1 PHE 305 HB3 -0.28 0.06 0.05 -0.04 3.06 2.85 1duvH1 PHE 305 HD2 -0.24 0.05 -0.20 -0.04 7.28 6.84 1duvH1 PHE 305 HE2 -0.13 -0.02 -0.09 -0.04 7.38 7.10 1duvH1 PHE 305 HZ -0.21 -0.02 -0.06 -0.04 7.32 6.98 1duvH1 GLU 306 H 0.06 0.52 -0.34 -0.55 8.60 8.30 1duvH1 GLU 306 HA 0.03 0.15 0.84 -0.75 4.29 4.55 1duvH1 GLU 306 HB2 0.08 0.05 0.05 -0.04 2.09 2.23 1duvH1 GLU 306 HB3 0.08 -0.04 0.13 -0.04 1.99 2.12 1duvH1 GLU 306 HG2 0.23 -0.04 -0.06 -0.04 2.34 2.43 1duvH1 GLU 306 HG3 0.16 -0.08 -0.02 -0.04 2.34 2.36 1duvH1 SER 307 H -0.04 0.26 -0.32 -0.55 8.46 7.82 1duvH1 SER 307 HA 0.00 0.03 0.46 -0.75 4.49 4.22 1duvH1 SER 307 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.97 1duvH1 SER 307 HB3 -0.03 0.21 0.25 -0.04 3.93 4.32 1duvH1 ALA 308 H 0.00 0.10 0.19 -0.55 8.40 8.14 1duvH1 ALA 308 HA 0.01 0.14 0.46 -0.75 4.34 4.19 1duvH1 ALA 308 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1duvH1 ALA 309 H -0.00 -0.05 -0.22 -0.55 8.40 7.59 1duvH1 ALA 309 HA 0.01 0.21 0.45 -0.75 4.34 4.26 1duvH1 ALA 309 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1duvH1 SER 310 H -0.01 0.32 -0.49 -0.55 8.46 7.74 1duvH1 SER 310 HA 0.07 -0.03 0.60 -0.75 4.49 4.38 1duvH1 SER 310 HB2 -0.08 0.08 0.04 -0.04 3.95 3.96 1duvH1 SER 310 HB3 -0.11 0.21 0.07 -0.04 3.93 4.06 1duvH1 ILE 311 H -0.15 0.62 0.37 -0.55 8.25 8.55 1duvH1 ILE 311 HA -0.10 0.25 0.98 -0.75 4.18 4.55 1duvH1 ILE 311 HB -0.32 -0.12 0.20 -0.04 1.89 1.61 1duvH1 ILE 311 HG12 -0.16 0.17 0.05 -0.04 1.49 1.51 1duvH1 ILE 311 HG13 -0.24 -0.18 -0.10 -0.04 1.21 0.66 1duvH1 ILE 311 HG23 -0.32 0.08 -0.13 -0.04 0.93 0.52 1duvH1 ILE 311 HD13 -0.31 0.02 -0.10 -0.04 0.88 0.45 1duvH1 VAL 312 H -0.37 0.24 -0.00 -0.55 8.24 7.55 1duvH1 VAL 312 HA -0.35 0.05 0.43 -0.75 4.13 3.50 1duvH1 VAL 312 HB -0.49 0.05 0.09 -0.04 2.12 1.72 1duvH1 VAL 312 HG13 -0.43 -0.04 0.00 -0.04 0.97 0.46 1duvH1 VAL 312 HG23 -1.40 0.02 -0.08 -0.04 0.95 -0.55 1duvH1 PHE 313 H -0.27 0.22 -0.28 -0.55 8.34 7.46 1duvH1 PHE 313 HA -0.03 0.09 0.71 -0.75 4.62 4.64 1duvH1 PHE 313 HB2 -0.04 0.10 0.03 -0.04 3.15 3.21 1duvH1 PHE 313 HB3 -0.01 0.04 0.06 -0.04 3.06 3.11 1duvH1 PHE 313 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.25 1duvH1 PHE 313 HE2 0.04 0.02 -0.04 -0.04 7.38 7.35 1duvH1 PHE 313 HZ 0.28 -0.05 -0.05 -0.04 7.32 7.47 1duvH1 ASP 314 H -0.00 0.31 -0.18 -0.55 8.40 7.97 1duvH1 ASP 314 HA 0.09 0.10 0.51 -0.75 4.63 4.58 1duvH1 ASP 314 HB2 0.05 0.17 0.17 -0.04 2.71 3.06 1duvH1 ASP 314 HB3 0.15 0.04 -0.01 -0.04 2.70 2.83 1duvH1 GLN 315 H -0.08 0.39 -0.09 -0.55 8.47 8.14 1duvH1 GLN 315 HA -0.04 0.11 0.34 -0.75 4.36 4.01 1duvH1 GLN 315 HB2 -0.16 0.08 0.04 -0.04 2.15 2.08 1duvH1 GLN 315 HB3 -0.18 0.11 0.15 -0.04 2.02 2.06 1duvH1 GLN 315 HG2 -0.09 -0.00 -0.25 -0.04 2.40 2.02 1duvH1 GLN 315 HG3 -0.09 0.01 -0.12 -0.04 2.39 2.14 1duvH1 GLN 315 HE21 -0.75 -0.16 -0.34 -0.04 6.97 5.67 1duvH1 GLN 315 HE22 -0.04 0.01 -0.19 -0.04 7.69 7.43 1duvH1 ALA 316 H -0.05 0.46 -0.18 -0.55 8.40 8.07 1duvH1 ALA 316 HA -0.01 0.01 0.40 -0.75 4.34 4.00 1duvH1 ALA 316 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1duvH1 GLU 317 H 0.05 0.48 -0.29 -0.55 8.60 8.29 1duvH1 GLU 317 HA -0.03 -0.01 0.41 -0.75 4.29 3.90 1duvH1 GLU 317 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1duvH1 GLU 317 HB3 0.07 0.18 0.16 -0.04 1.99 2.36 1duvH1 GLU 317 HG2 0.08 -0.05 -0.32 -0.04 2.34 2.01 1duvH1 GLU 317 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1duvH1 ASN 318 H 0.03 0.50 -0.32 -0.55 8.53 8.19 1duvH1 ASN 318 HA 0.15 -0.02 0.42 -0.75 4.76 4.56 1duvH1 ASN 318 HB2 0.01 0.17 0.12 -0.04 2.88 3.14 1duvH1 ASN 318 HB3 0.01 -0.09 0.11 -0.04 2.79 2.78 1duvH1 ASN 318 HD21 0.05 0.02 -0.14 -0.04 7.03 6.93 1duvH1 ASN 318 HD22 0.03 -0.00 -0.08 -0.04 7.74 7.65 1duvH1 ARG 319 H -0.05 0.48 -0.58 -0.55 8.46 7.76 1duvH1 ARG 319 HA -0.08 0.01 0.42 -0.75 4.34 3.94 1duvH1 ARG 319 HB2 -0.04 0.25 0.14 -0.04 1.90 2.20 1duvH1 ARG 319 HB3 -0.04 -0.12 -0.07 -0.04 1.80 1.53 1duvH1 ARG 319 HG2 -0.02 0.18 0.12 -0.04 1.67 1.91 1duvH1 ARG 319 HG3 0.01 -0.12 0.04 -0.04 1.67 1.55 1duvH1 ARG 319 HD2 -0.05 0.04 0.02 -0.04 3.22 3.19 1duvH1 ARG 319 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1duvH1 MET 320 H -0.18 0.50 -0.17 -0.55 8.47 8.07 1duvH1 MET 320 HA -0.22 0.01 0.46 -0.75 4.52 4.01 1duvH1 MET 320 HB2 -0.18 -0.04 0.10 -0.04 2.15 1.99 1duvH1 MET 320 HB3 -0.41 0.16 0.14 -0.04 2.03 1.88 1duvH1 MET 320 HG2 -0.19 0.05 0.14 -0.04 2.63 2.59 1duvH1 MET 320 HG3 -0.16 -0.00 -0.01 -0.04 2.56 2.35 1duvH1 MET 320 HE3 -0.21 0.02 -0.08 -0.04 2.10 1.78 1duvH1 HIS 321 H -0.31 0.25 -0.09 -0.55 8.41 7.71 1duvH1 HIS 321 HA -0.11 0.09 0.39 -0.75 4.63 4.24 1duvH1 HIS 321 HB2 -0.08 0.03 0.08 -0.04 3.26 3.26 1duvH1 HIS 321 HB3 -0.08 0.10 0.02 -0.04 3.20 3.19 1duvH1 HIS 321 HD2 -0.03 -0.03 -0.14 -0.04 6.97 6.72 1duvH1 HIS 321 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.70 1duvH1 THR 322 H -0.08 0.57 -0.18 -0.55 8.28 8.04 1duvH1 THR 322 HA -0.16 0.07 0.44 -0.75 4.39 3.99 1duvH1 THR 322 HB -0.18 -0.08 -0.06 -0.04 4.32 3.95 1duvH1 THR 322 HG23 -0.07 0.03 -0.25 -0.04 1.22 0.89 1duvH1 ILE 323 H -0.26 0.43 -0.29 -0.55 8.25 7.58 1duvH1 ILE 323 HA -0.50 -0.02 0.42 -0.75 4.18 3.32 1duvH1 ILE 323 HB -0.44 0.18 0.09 -0.04 1.89 1.68 1duvH1 ILE 323 HG12 -0.61 -0.06 -0.03 -0.04 1.49 0.76 1duvH1 ILE 323 HG13 -0.28 -0.03 -0.02 -0.04 1.21 0.84 1duvH1 ILE 323 HG23 -1.28 -0.01 -0.30 -0.04 0.93 -0.71 1duvH1 ILE 323 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 1duvH1 LYS 324 H -0.27 0.51 -0.29 -0.55 8.42 7.80 1duvH1 LYS 324 HA -0.28 0.01 0.33 -0.75 4.32 3.62 1duvH1 LYS 324 HB2 -0.16 0.03 0.11 -0.04 1.87 1.82 1duvH1 LYS 324 HB3 -0.12 0.17 0.14 -0.04 1.79 1.93 1duvH1 LYS 324 HG2 -0.11 -0.02 -0.20 -0.04 1.46 1.09 1duvH1 LYS 324 HG3 -0.11 0.02 0.01 -0.04 1.46 1.33 1duvH1 LYS 324 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.56 1duvH1 LYS 324 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 1duvH1 LYS 324 HE2 -0.05 0.11 0.04 -0.04 2.99 3.05 1duvH1 LYS 324 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.81 1duvH1 ALA 325 H -0.23 0.39 -0.27 -0.55 8.40 7.74 1duvH1 ALA 325 HA -0.19 0.03 0.30 -0.75 4.34 3.73 1duvH1 ALA 325 HB3 -0.23 0.03 0.04 -0.04 1.41 1.21 1duvH1 VAL 326 H -0.45 0.45 -0.21 -0.55 8.24 7.48 1duvH1 VAL 326 HA -0.55 0.02 0.37 -0.75 4.13 3.22 1duvH1 VAL 326 HB -0.66 0.10 0.10 -0.04 2.12 1.62 1duvH1 VAL 326 HG13 -0.64 -0.01 -0.23 -0.04 0.97 0.06 1duvH1 VAL 326 HG23 -1.00 0.01 -0.02 -0.04 0.95 -0.10 1duvH1 MET 327 H -0.51 0.48 -0.24 -0.55 8.47 7.65 1duvH1 MET 327 HA -0.40 0.03 0.34 -0.75 4.52 3.73 1duvH1 MET 327 HB2 -0.33 0.10 0.04 -0.04 2.15 1.92 1duvH1 MET 327 HB3 -0.21 -0.00 -0.10 -0.04 2.03 1.68 1duvH1 MET 327 HG2 -1.73 -0.06 -0.12 -0.04 2.63 0.69 1duvH1 MET 327 HG3 -0.83 0.13 -0.04 -0.04 2.56 1.78 1duvH1 MET 327 HE3 -0.28 0.03 -0.18 -0.04 2.10 1.64 1duvH1 VAL 328 H -0.18 0.63 -0.10 -0.55 8.24 8.03 1duvH1 VAL 328 HA -0.00 0.04 0.39 -0.75 4.13 3.80 1duvH1 VAL 328 HB -0.10 0.03 0.10 -0.04 2.12 2.10 1duvH1 VAL 328 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 1duvH1 VAL 328 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.84 1duvH1 ALA 329 H -0.13 0.66 -0.12 -0.55 8.40 8.25 1duvH1 ALA 329 HA 0.04 0.07 0.40 -0.75 4.34 4.10 1duvH1 ALA 329 HB3 -0.19 -0.03 0.06 -0.04 1.41 1.21 1duvH1 THR 330 H 0.08 0.49 -0.18 -0.55 8.28 8.11 1duvH1 THR 330 HA 0.24 0.15 0.48 -0.75 4.39 4.51 1duvH1 THR 330 HB 0.37 0.02 0.16 -0.04 4.32 4.83 1duvH1 THR 330 HG23 0.40 0.01 -0.01 -0.04 1.22 1.58 1duvH1 LEU 331 H 0.17 0.34 -0.28 -0.55 8.37 8.05 1duvH1 LEU 331 HA 0.19 0.18 1.02 -0.75 4.35 4.97 1duvH1 LEU 331 HB2 0.18 0.18 0.06 -0.04 1.64 2.02 1duvH1 LEU 331 HB3 0.20 -0.06 0.08 -0.04 1.64 1.82 1duvH1 LEU 331 HG 0.54 -0.07 -0.14 -0.04 1.64 1.93 1duvH1 LEU 331 HD13 0.40 -0.05 -0.13 -0.04 0.93 1.11 1duvH1 LEU 331 HD23 0.23 0.02 -0.02 -0.04 0.89 1.08 1duvH1 SER 332 H 0.20 0.47 -0.01 -0.55 8.46 8.57 1duvH1 SER 332 HA 0.25 0.12 0.75 -0.75 4.49 4.86 1duvH1 SER 332 HB2 0.07 -0.13 0.15 -0.04 3.95 4.01 1duvH1 SER 332 HB3 0.10 0.11 -0.11 -0.04 3.93 3.99 1duvH1 LYS 333 H -0.00 0.10 0.06 -0.55 8.42 8.03 1duvH1 LYS 333 HA -0.07 0.25 0.76 -0.75 4.32 4.51 1duvH1 LYS 333 HB2 -0.26 0.01 0.07 -0.04 1.87 1.65 1duvH1 LYS 333 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.58 1duvH1 LYS 333 HG2 -0.62 0.01 -0.02 -0.04 1.46 0.79 1duvH1 LYS 333 HG3 -1.49 0.03 -0.33 -0.04 1.46 -0.37 1duvH1 LYS 333 HD2 -0.47 -0.03 -0.01 -0.04 1.69 1.14 1duvH1 LYS 333 HD3 -1.38 0.02 -0.05 -0.04 1.68 0.23 1duvH1 LYS 333 HE2 -0.62 0.05 -0.06 -0.04 2.99 2.32 1duvH1 LYS 333 HE3 -0.30 -0.02 0.00 -0.04 2.99 2.62