============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 38.665 59.631 10.829 -99.200 -91.000 TYR 7 0.840 40.725 61.449 2.237 -99.200 -91.000 PHE 25 1.000 40.760 46.999 4.263 -99.200 -91.000 HIS 33 0.900 34.965 59.547 8.577 -99.200 -91.000 TYR 46 0.840 34.902 55.014 12.062 -99.200 -91.000 TYR 48 0.840 38.514 46.692 14.171 -99.200 -91.000 TRP 65 1.040 45.904 63.753 8.682 -99.200 -91.000 TRP6 65 1.020 44.994 62.815 10.642 -99.200 -91.000 TYR 69 0.840 50.871 66.008 16.348 -99.200 -91.000 PHE 77 1.000 43.753 57.961 18.802 -99.200 -91.000 TYR 84 0.840 49.703 55.239 12.005 -99.200 -91.000 PHE 85 1.000 46.496 55.997 3.043 -99.200 -91.000 TYR 93 0.840 60.803 67.803 -1.627 -99.200 -91.000 PHE 97 1.000 59.622 57.861 0.814 -99.200 -91.000 TYR 118 0.840 55.027 48.173 12.956 -99.200 -91.000 TRP 119 1.040 55.289 48.688 2.450 -99.200 -91.000 TRP6 119 1.020 53.934 46.921 1.657 -99.200 -91.000 TYR 124 0.840 59.275 52.060 -0.488 -99.200 -91.000 PHE 126 1.000 64.351 55.065 3.112 -99.200 -91.000 PHE 137 1.000 59.548 53.338 4.602 -99.200 -91.000 TRP 158 1.040 49.747 48.421 4.261 -99.200 -91.000 TRP6 158 1.020 48.209 50.170 4.653 -99.200 -91.000 PHE 166 1.000 42.794 47.255 10.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx9B1 LYS 2 HA 0.26 -0.09 0.05 -0.75 4.32 3.79 1dx9B1 LYS 2 HB2 0.05 -0.06 0.01 -0.04 1.87 1.83 1dx9B1 LYS 2 HB3 0.04 0.01 -0.04 -0.04 1.79 1.75 1dx9B1 LYS 2 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 1dx9B1 LYS 2 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1dx9B1 LYS 2 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1dx9B1 LYS 2 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1dx9B1 LYS 2 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1dx9B1 LYS 2 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1dx9B1 LYS 3 H 0.02 0.32 0.20 -0.55 8.42 8.41 1dx9B1 LYS 3 HA 0.09 0.06 0.77 -0.75 4.32 4.49 1dx9B1 LYS 3 HB2 -0.12 0.03 0.22 -0.04 1.87 1.96 1dx9B1 LYS 3 HB3 -0.20 -0.04 0.05 -0.04 1.79 1.56 1dx9B1 LYS 3 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1dx9B1 LYS 3 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.41 1dx9B1 LYS 3 HD2 -0.13 0.01 0.02 -0.04 1.69 1.55 1dx9B1 LYS 3 HD3 -0.04 0.00 0.07 -0.04 1.68 1.67 1dx9B1 LYS 3 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1dx9B1 LYS 3 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 1dx9B1 ILE 4 H -0.07 0.63 0.21 -0.55 8.25 8.47 1dx9B1 ILE 4 HA -0.08 0.32 0.88 -0.75 4.18 4.55 1dx9B1 ILE 4 HB -0.31 -0.08 -0.08 -0.04 1.89 1.39 1dx9B1 ILE 4 HG12 -0.58 0.05 -0.21 -0.04 1.49 0.70 1dx9B1 ILE 4 HG13 -0.37 -0.04 -0.25 -0.04 1.21 0.51 1dx9B1 ILE 4 HG23 -0.22 -0.03 -0.43 -0.04 0.93 0.21 1dx9B1 ILE 4 HD13 -0.64 -0.02 -0.19 -0.04 0.88 -0.01 1dx9B1 GLY 5 H -0.31 0.68 0.30 -0.55 8.43 8.56 1dx9B1 GLY 5 HA2 -0.58 0.17 0.94 -0.51 4.01 4.03 1dx9B1 GLY 5 HA3 -1.19 0.03 0.32 -0.51 4.01 2.66 1dx9B1 LEU 6 H -0.09 0.75 0.21 -0.55 8.37 8.70 1dx9B1 LEU 6 HA 0.20 0.21 1.01 -0.75 4.35 5.02 1dx9B1 LEU 6 HB2 0.06 0.03 -0.08 -0.04 1.64 1.61 1dx9B1 LEU 6 HB3 0.12 -0.09 0.09 -0.04 1.64 1.72 1dx9B1 LEU 6 HG 0.37 0.04 -0.11 -0.04 1.64 1.90 1dx9B1 LEU 6 HD13 0.13 0.00 -0.12 -0.04 0.93 0.90 1dx9B1 LEU 6 HD23 0.46 -0.03 -0.34 -0.04 0.89 0.94 1dx9B1 PHE 7 H 0.48 0.67 0.28 -0.55 8.34 9.22 1dx9B1 PHE 7 HA 0.12 0.27 1.04 -0.75 4.62 5.29 1dx9B1 PHE 7 HB2 0.32 0.04 0.15 -0.04 3.15 3.61 1dx9B1 PHE 7 HB3 0.07 -0.09 -0.04 -0.04 3.06 2.95 1dx9B1 PHE 7 HD2 -0.11 0.02 -0.21 -0.04 7.28 6.93 1dx9B1 PHE 7 HE2 -0.29 0.01 -0.15 -0.04 7.38 6.91 1dx9B1 PHE 7 HZ -0.30 0.10 -0.42 -0.04 7.32 6.67 1dx9B1 TYR 8 H -0.10 0.65 0.37 -0.55 8.29 8.66 1dx9B1 TYR 8 HA 0.39 0.39 1.14 -0.75 4.56 5.73 1dx9B1 TYR 8 HB2 0.14 -0.05 -0.03 -0.04 3.06 3.08 1dx9B1 TYR 8 HB3 0.23 0.04 -0.21 -0.04 2.98 3.00 1dx9B1 TYR 8 HD2 0.09 0.03 -0.36 -0.04 7.15 6.87 1dx9B1 TYR 8 HE2 0.01 -0.02 -0.22 -0.04 6.85 6.58 1dx9B1 GLY 9 H 0.43 0.54 0.33 -0.55 8.43 9.19 1dx9B1 GLY 9 HA2 -0.08 0.11 0.73 -0.51 4.01 4.26 1dx9B1 GLY 9 HA3 0.12 -0.04 0.41 -0.51 4.01 3.99 1dx9B1 THR 10 H 0.08 0.36 0.14 -0.55 8.28 8.31 1dx9B1 THR 10 HA 0.12 0.03 0.64 -0.75 4.39 4.42 1dx9B1 THR 10 HB 0.27 0.13 -0.32 -0.04 4.32 4.36 1dx9B1 THR 10 HG23 0.16 0.08 -0.11 -0.04 1.22 1.31 1dx9B1 GLN 11 H 0.06 0.03 0.17 -0.55 8.47 8.18 1dx9B1 GLN 11 HA 0.04 0.28 0.95 -0.75 4.36 4.87 1dx9B1 GLN 11 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1dx9B1 GLN 11 HB3 0.03 -0.09 0.22 -0.04 2.02 2.14 1dx9B1 GLN 11 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 1dx9B1 GLN 11 HG3 0.02 0.08 -0.09 -0.04 2.39 2.36 1dx9B1 GLN 11 HE21 0.01 0.05 0.06 -0.04 6.97 7.05 1dx9B1 GLN 11 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 1dx9B1 THR 12 H 0.04 -0.08 0.17 -0.55 8.28 7.86 1dx9B1 THR 12 HA 0.03 0.40 0.82 -0.75 4.39 4.89 1dx9B1 THR 12 HB 0.03 0.10 0.20 -0.04 4.32 4.60 1dx9B1 THR 12 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1dx9B1 GLY 13 H 0.06 -0.08 -0.12 -0.55 8.43 7.74 1dx9B1 GLY 13 HA2 0.06 0.03 0.22 -0.51 4.01 3.81 1dx9B1 GLY 13 HA3 0.03 0.34 0.27 -0.51 4.01 4.14 1dx9B1 LYS 14 H 0.04 0.04 -0.26 -0.55 8.42 7.69 1dx9B1 LYS 14 HA 0.02 0.22 0.44 -0.75 4.32 4.26 1dx9B1 LYS 14 HB2 0.04 -0.15 0.09 -0.04 1.87 1.81 1dx9B1 LYS 14 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1dx9B1 LYS 14 HG2 0.03 0.12 0.01 -0.04 1.46 1.57 1dx9B1 LYS 14 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 1dx9B1 LYS 14 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.64 1dx9B1 LYS 14 HD3 0.04 -0.09 -0.02 -0.04 1.68 1.57 1dx9B1 LYS 14 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 1dx9B1 LYS 14 HE3 0.03 0.09 -0.03 -0.04 2.99 3.05 1dx9B1 THR 15 H 0.07 -0.01 -0.03 -0.55 8.28 7.75 1dx9B1 THR 15 HA 0.13 0.11 0.39 -0.75 4.39 4.27 1dx9B1 THR 15 HB 0.15 0.01 0.08 -0.04 4.32 4.52 1dx9B1 THR 15 HG23 0.15 0.05 -0.14 -0.04 1.22 1.24 1dx9B1 GLU 16 H 0.02 -0.04 -0.52 -0.55 8.60 7.52 1dx9B1 GLU 16 HA -0.62 0.12 0.28 -0.75 4.29 3.32 1dx9B1 GLU 16 HB2 0.09 -0.10 -0.04 -0.04 2.09 2.00 1dx9B1 GLU 16 HB3 -0.00 0.15 0.04 -0.04 1.99 2.13 1dx9B1 GLU 16 HG2 -0.06 0.07 -0.24 -0.04 2.34 2.06 1dx9B1 GLU 16 HG3 -0.18 0.01 -0.05 -0.04 2.34 2.07 1dx9B1 SER 17 H -0.03 0.39 -0.16 -0.55 8.46 8.11 1dx9B1 SER 17 HA -0.05 0.09 0.41 -0.75 4.49 4.19 1dx9B1 SER 17 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1dx9B1 SER 17 HB3 -0.01 0.10 0.20 -0.04 3.93 4.18 1dx9B1 VAL 18 H -0.02 0.33 -0.22 -0.55 8.24 7.78 1dx9B1 VAL 18 HA -0.07 0.09 0.46 -0.75 4.13 3.86 1dx9B1 VAL 18 HB -0.09 0.01 0.03 -0.04 2.12 2.02 1dx9B1 VAL 18 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1dx9B1 VAL 18 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.57 1dx9B1 ALA 19 H -0.09 0.34 -0.41 -0.55 8.40 7.70 1dx9B1 ALA 19 HA -0.10 0.03 0.22 -0.75 4.34 3.73 1dx9B1 ALA 19 HB3 -0.19 0.05 0.02 -0.04 1.41 1.25 1dx9B1 GLU 20 H -0.10 0.36 -0.31 -0.55 8.60 8.01 1dx9B1 GLU 20 HA -0.04 0.09 0.49 -0.75 4.29 4.07 1dx9B1 GLU 20 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 1dx9B1 GLU 20 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 1dx9B1 GLU 20 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.27 1dx9B1 GLU 20 HG3 -0.09 0.01 -0.03 -0.04 2.34 2.19 1dx9B1 ILE 21 H -0.06 0.31 -0.22 -0.55 8.25 7.73 1dx9B1 ILE 21 HA -0.03 0.07 0.44 -0.75 4.18 3.91 1dx9B1 ILE 21 HB -0.07 0.06 0.13 -0.04 1.89 1.97 1dx9B1 ILE 21 HG12 -0.03 0.01 0.00 -0.04 1.49 1.43 1dx9B1 ILE 21 HG13 -0.04 0.15 0.06 -0.04 1.21 1.34 1dx9B1 ILE 21 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1dx9B1 ILE 21 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 1dx9B1 ILE 22 H -0.07 0.58 -0.13 -0.55 8.25 8.07 1dx9B1 ILE 22 HA -0.00 0.03 0.35 -0.75 4.18 3.81 1dx9B1 ILE 22 HB -0.04 0.09 0.06 -0.04 1.89 1.96 1dx9B1 ILE 22 HG12 -0.03 -0.02 -0.05 -0.04 1.49 1.35 1dx9B1 ILE 22 HG13 -0.21 0.13 -0.01 -0.04 1.21 1.08 1dx9B1 ILE 22 HG23 0.23 0.00 -0.20 -0.04 0.93 0.93 1dx9B1 ILE 22 HD13 -0.65 -0.03 -0.17 -0.04 0.88 -0.01 1dx9B1 ARG 23 H 0.02 0.47 -0.24 -0.55 8.46 8.15 1dx9B1 ARG 23 HA 0.12 0.01 0.33 -0.75 4.34 4.05 1dx9B1 ARG 23 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1dx9B1 ARG 23 HB3 0.01 0.11 0.14 -0.04 1.80 2.02 1dx9B1 ARG 23 HG2 0.03 -0.03 0.08 -0.04 1.67 1.70 1dx9B1 ARG 23 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 1dx9B1 ARG 23 HD2 0.01 0.03 -0.20 -0.04 3.22 3.02 1dx9B1 ARG 23 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1dx9B1 ASP 24 H 0.02 0.39 -0.31 -0.55 8.40 7.95 1dx9B1 ASP 24 HA 0.02 0.01 0.42 -0.75 4.63 4.33 1dx9B1 ASP 24 HB2 -0.01 0.07 0.18 -0.04 2.71 2.91 1dx9B1 ASP 24 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 1dx9B1 GLU 25 H 0.00 0.44 -0.20 -0.55 8.60 8.29 1dx9B1 GLU 25 HA -0.05 0.01 0.41 -0.75 4.29 3.90 1dx9B1 GLU 25 HB2 -0.09 0.08 0.13 -0.04 2.09 2.16 1dx9B1 GLU 25 HB3 -0.22 -0.03 -0.11 -0.04 1.99 1.59 1dx9B1 GLU 25 HG2 -0.05 0.04 -0.04 -0.04 2.34 2.25 1dx9B1 GLU 25 HG3 -0.08 -0.08 -0.16 -0.04 2.34 1.98 1dx9B1 PHE 26 H 0.15 0.39 -0.19 -0.55 8.34 8.13 1dx9B1 PHE 26 HA -0.02 0.06 0.61 -0.75 4.62 4.52 1dx9B1 PHE 26 HB2 -0.01 0.06 0.06 -0.04 3.15 3.22 1dx9B1 PHE 26 HB3 -0.01 -0.04 -0.17 -0.04 3.06 2.79 1dx9B1 PHE 26 HD2 -0.01 0.07 -0.10 -0.04 7.28 7.20 1dx9B1 PHE 26 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.13 1dx9B1 PHE 26 HZ -0.12 -0.03 -0.15 -0.04 7.32 6.98 1dx9B1 GLY 27 H 0.13 0.56 -0.00 -0.55 8.43 8.57 1dx9B1 GLY 27 HA2 0.04 0.07 0.30 -0.51 4.01 3.90 1dx9B1 GLY 27 HA3 0.05 0.06 0.15 -0.51 4.01 3.75 1dx9B1 ASN 28 H 0.03 0.20 0.17 -0.55 8.53 8.38 1dx9B1 ASN 28 HA 0.02 -0.03 0.04 -0.75 4.76 4.03 1dx9B1 ASN 28 HB2 0.02 0.04 0.23 -0.04 2.88 3.12 1dx9B1 ASN 28 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 1dx9B1 ASN 28 HD21 0.01 -0.01 0.05 -0.04 7.03 7.03 1dx9B1 ASN 28 HD22 0.01 0.04 0.10 -0.04 7.74 7.85 1dx9B1 ASP 29 H 0.01 0.19 0.18 -0.55 8.40 8.24 1dx9B1 ASP 29 HA 0.00 0.01 0.29 -0.75 4.63 4.18 1dx9B1 ASP 29 HB2 0.00 0.05 -0.61 -0.04 2.71 2.12 1dx9B1 ASP 29 HB3 0.00 0.05 0.14 -0.04 2.70 2.86 1dx9B1 VAL 30 H 0.01 0.24 -0.20 -0.55 8.24 7.73 1dx9B1 VAL 30 HA -0.03 0.13 0.57 -0.75 4.13 4.05 1dx9B1 VAL 30 HB -0.01 0.06 -0.12 -0.04 2.12 2.01 1dx9B1 VAL 30 HG13 0.06 0.05 -0.35 -0.04 0.97 0.68 1dx9B1 VAL 30 HG23 -0.16 -0.02 -0.11 -0.04 0.95 0.61 1dx9B1 VAL 31 H -0.03 0.09 0.04 -0.55 8.24 7.79 1dx9B1 VAL 31 HA -0.12 0.33 0.78 -0.75 4.13 4.36 1dx9B1 VAL 31 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 1dx9B1 VAL 31 HG13 -0.03 -0.03 -0.31 -0.04 0.97 0.56 1dx9B1 VAL 31 HG23 -0.26 -0.01 -0.19 -0.04 0.95 0.45 1dx9B1 THR 32 H -0.06 0.71 0.33 -0.55 8.28 8.70 1dx9B1 THR 32 HA -0.06 0.10 0.95 -0.75 4.39 4.62 1dx9B1 THR 32 HB 0.09 0.02 0.10 -0.04 4.32 4.49 1dx9B1 THR 32 HG23 -0.28 -0.02 -0.15 -0.04 1.22 0.73 1dx9B1 LEU 33 H -0.12 0.15 0.13 -0.55 8.37 7.99 1dx9B1 LEU 33 HA 0.02 0.19 0.70 -0.75 4.35 4.51 1dx9B1 LEU 33 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1dx9B1 LEU 33 HB3 0.13 -0.08 -0.08 -0.04 1.64 1.57 1dx9B1 LEU 33 HG 0.06 -0.05 -0.10 -0.04 1.64 1.51 1dx9B1 LEU 33 HD13 0.01 0.06 -0.22 -0.04 0.93 0.74 1dx9B1 LEU 33 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1dx9B1 HIS 34 H 0.01 0.75 0.36 -0.55 8.41 8.97 1dx9B1 HIS 34 HA -0.20 0.14 0.81 -0.75 4.63 4.62 1dx9B1 HIS 34 HB2 -1.20 -0.03 0.06 -0.04 3.26 2.05 1dx9B1 HIS 34 HB3 -0.46 -0.04 -0.11 -0.04 3.20 2.55 1dx9B1 HIS 34 HD2 -0.65 0.13 -0.29 -0.04 6.97 6.12 1dx9B1 HIS 34 HE1 0.08 0.01 -0.07 -0.04 7.75 7.73 1dx9B1 ASP 35 H -0.19 0.21 0.07 -0.55 8.40 7.94 1dx9B1 ASP 35 HA -1.07 0.21 0.77 -0.75 4.63 3.78 1dx9B1 ASP 35 HB2 -0.19 0.07 0.09 -0.04 2.71 2.64 1dx9B1 ASP 35 HB3 -0.17 0.02 0.16 -0.04 2.70 2.67 1dx9B1 VAL 36 H -0.47 0.61 0.32 -0.55 8.24 8.16 1dx9B1 VAL 36 HA -0.23 0.11 0.24 -0.75 4.13 3.49 1dx9B1 VAL 36 HB -0.72 0.07 -0.04 -0.04 2.12 1.39 1dx9B1 VAL 36 HG13 -0.88 0.04 -0.16 -0.04 0.97 -0.07 1dx9B1 VAL 36 HG23 -0.90 0.02 -0.20 -0.04 0.95 -0.18 1dx9B1 SER 37 H -0.22 -0.00 -0.25 -0.55 8.46 7.44 1dx9B1 SER 37 HA -0.11 0.12 0.56 -0.75 4.49 4.31 1dx9B1 SER 37 HB2 -0.06 0.07 0.10 -0.04 3.95 4.02 1dx9B1 SER 37 HB3 -0.09 -0.14 0.12 -0.04 3.93 3.78 1dx9B1 GLN 38 H -0.12 0.23 -0.23 -0.55 8.47 7.80 1dx9B1 GLN 38 HA -0.04 0.22 0.85 -0.75 4.36 4.63 1dx9B1 GLN 38 HB2 -0.06 0.01 0.05 -0.04 2.15 2.10 1dx9B1 GLN 38 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1dx9B1 GLN 38 HG2 -0.03 0.08 -0.10 -0.04 2.40 2.31 1dx9B1 GLN 38 HG3 -0.05 -0.17 -0.17 -0.04 2.39 1.96 1dx9B1 GLN 38 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1dx9B1 GLN 38 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1dx9B1 ALA 39 H -0.09 -0.02 -0.18 -0.55 8.40 7.56 1dx9B1 ALA 39 HA 0.04 0.14 0.61 -0.75 4.34 4.37 1dx9B1 ALA 39 HB3 0.05 -0.02 -0.08 -0.04 1.41 1.33 1dx9B1 GLU 40 H 0.06 0.17 0.17 -0.55 8.60 8.45 1dx9B1 GLU 40 HA -0.02 0.25 0.81 -0.75 4.29 4.56 1dx9B1 GLU 40 HB2 0.01 0.12 -0.05 -0.04 2.09 2.13 1dx9B1 GLU 40 HB3 0.01 -0.11 0.02 -0.04 1.99 1.86 1dx9B1 GLU 40 HG2 -0.02 -0.16 0.08 -0.04 2.34 2.21 1dx9B1 GLU 40 HG3 -0.01 0.11 0.08 -0.04 2.34 2.47 1dx9B1 VAL 41 H -0.03 0.23 0.12 -0.55 8.24 8.01 1dx9B1 VAL 41 HA -0.07 0.09 0.28 -0.75 4.13 3.67 1dx9B1 VAL 41 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1dx9B1 VAL 41 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1dx9B1 VAL 41 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.84 1dx9B1 THR 42 H -0.03 0.03 -0.37 -0.55 8.28 7.36 1dx9B1 THR 42 HA -0.07 0.20 0.46 -0.75 4.39 4.23 1dx9B1 THR 42 HB -0.04 0.07 0.04 -0.04 4.32 4.36 1dx9B1 THR 42 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 1dx9B1 ASP 43 H 0.00 0.32 -0.30 -0.55 8.40 7.87 1dx9B1 ASP 43 HA 0.07 0.11 0.53 -0.75 4.63 4.58 1dx9B1 ASP 43 HB2 0.23 0.13 0.09 -0.04 2.71 3.11 1dx9B1 ASP 43 HB3 0.21 0.03 0.03 -0.04 2.70 2.93 1dx9B1 LEU 44 H -0.14 0.22 -0.40 -0.55 8.37 7.51 1dx9B1 LEU 44 HA -0.21 0.05 0.26 -0.75 4.35 3.70 1dx9B1 LEU 44 HB2 -0.20 0.24 0.03 -0.04 1.64 1.67 1dx9B1 LEU 44 HB3 -0.18 0.06 -0.04 -0.04 1.64 1.44 1dx9B1 LEU 44 HG -0.71 -0.10 -0.06 -0.04 1.64 0.73 1dx9B1 LEU 44 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1dx9B1 LEU 44 HD23 -0.65 -0.00 -0.08 -0.04 0.89 0.11 1dx9B1 ASN 45 H -0.09 0.15 -0.60 -0.55 8.53 7.44 1dx9B1 ASN 45 HA -0.16 0.15 0.46 -0.75 4.76 4.46 1dx9B1 ASN 45 HB2 -0.08 0.23 0.14 -0.04 2.88 3.12 1dx9B1 ASN 45 HB3 -0.10 -0.02 0.05 -0.04 2.79 2.68 1dx9B1 ASN 45 HD21 -0.18 -0.08 0.07 -0.04 7.03 6.79 1dx9B1 ASN 45 HD22 -0.18 0.12 0.09 -0.04 7.74 7.72 1dx9B1 ASP 46 H -0.05 0.31 -0.38 -0.55 8.40 7.73 1dx9B1 ASP 46 HA -0.17 0.03 0.13 -0.75 4.63 3.86 1dx9B1 ASP 46 HB2 -0.52 0.08 0.03 -0.04 2.71 2.26 1dx9B1 ASP 46 HB3 -0.40 -0.03 0.12 -0.04 2.70 2.34 1dx9B1 TYR 47 H 0.04 0.32 -0.62 -0.55 8.29 7.48 1dx9B1 TYR 47 HA 0.01 0.21 0.99 -0.75 4.56 5.01 1dx9B1 TYR 47 HB2 0.05 -0.00 -0.04 -0.04 3.06 3.03 1dx9B1 TYR 47 HB3 0.04 0.06 0.08 -0.04 2.98 3.12 1dx9B1 TYR 47 HD2 0.10 0.14 -0.24 -0.04 7.15 7.12 1dx9B1 TYR 47 HE2 0.05 -0.02 -0.22 -0.04 6.85 6.62 1dx9B1 GLN 48 H 0.02 0.21 0.22 -0.55 8.47 8.38 1dx9B1 GLN 48 HA -0.14 0.20 0.86 -0.75 4.36 4.52 1dx9B1 GLN 48 HB2 -0.44 0.01 0.12 -0.04 2.15 1.79 1dx9B1 GLN 48 HB3 -0.54 0.03 0.13 -0.04 2.02 1.59 1dx9B1 GLN 48 HG2 -0.10 -0.01 -0.06 -0.04 2.40 2.19 1dx9B1 GLN 48 HG3 -0.14 -0.03 0.02 -0.04 2.39 2.20 1dx9B1 GLN 48 HE21 -0.08 0.01 -0.15 -0.04 6.97 6.72 1dx9B1 GLN 48 HE22 -0.13 0.04 -0.04 -0.04 7.69 7.52 1dx9B1 TYR 49 H 0.07 0.17 0.13 -0.55 8.29 8.11 1dx9B1 TYR 49 HA -0.26 0.29 1.04 -0.75 4.56 4.87 1dx9B1 TYR 49 HB2 -0.34 0.11 0.15 -0.04 3.06 2.94 1dx9B1 TYR 49 HB3 -1.08 -0.05 0.01 -0.04 2.98 1.82 1dx9B1 TYR 49 HD2 -0.36 0.06 0.09 -0.04 7.15 6.90 1dx9B1 TYR 49 HE2 -0.02 0.01 0.05 -0.04 6.85 6.85 1dx9B1 LEU 50 H 0.01 0.71 0.35 -0.55 8.37 8.90 1dx9B1 LEU 50 HA 0.03 0.27 1.08 -0.75 4.35 4.98 1dx9B1 LEU 50 HB2 0.06 -0.00 0.03 -0.04 1.64 1.69 1dx9B1 LEU 50 HB3 0.08 -0.07 -0.05 -0.04 1.64 1.56 1dx9B1 LEU 50 HG 0.09 0.01 -0.48 -0.04 1.64 1.23 1dx9B1 LEU 50 HD13 0.21 0.01 -0.12 -0.04 0.93 0.99 1dx9B1 LEU 50 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1dx9B1 ILE 51 H 0.14 0.64 0.32 -0.55 8.25 8.80 1dx9B1 ILE 51 HA 0.15 0.24 0.79 -0.75 4.18 4.61 1dx9B1 ILE 51 HB 0.25 -0.08 0.05 -0.04 1.89 2.07 1dx9B1 ILE 51 HG12 0.25 0.04 -0.09 -0.04 1.49 1.64 1dx9B1 ILE 51 HG13 0.19 0.01 -0.47 -0.04 1.21 0.90 1dx9B1 ILE 51 HG23 0.59 -0.03 -0.29 -0.04 0.93 1.15 1dx9B1 ILE 51 HD13 0.15 -0.01 -0.19 -0.04 0.88 0.78 1dx9B1 ILE 52 H -0.04 0.84 0.30 -0.55 8.25 8.80 1dx9B1 ILE 52 HA 0.24 0.28 1.05 -0.75 4.18 5.00 1dx9B1 ILE 52 HB -0.32 -0.01 0.15 -0.04 1.89 1.67 1dx9B1 ILE 52 HG12 -0.18 0.03 -0.23 -0.04 1.49 1.07 1dx9B1 ILE 52 HG13 -0.23 0.01 -0.12 -0.04 1.21 0.83 1dx9B1 ILE 52 HG23 -0.43 -0.03 -0.17 -0.04 0.93 0.26 1dx9B1 ILE 52 HD13 0.22 0.02 -0.10 -0.04 0.88 0.98 1dx9B1 GLY 53 H 0.20 0.81 0.34 -0.55 8.43 9.23 1dx9B1 GLY 53 HA2 -1.13 0.39 1.07 -0.51 4.01 3.83 1dx9B1 GLY 53 HA3 -0.92 -0.08 0.29 -0.51 4.01 2.79 1dx9B1 CYS 54 H -0.41 0.64 0.35 -0.55 8.50 8.53 1dx9B1 CYS 54 HA 0.04 0.05 0.81 -0.75 4.58 4.72 1dx9B1 CYS 54 HB2 -0.67 0.12 -0.26 -0.04 2.97 2.11 1dx9B1 CYS 54 HB3 -0.34 -0.02 -0.06 -0.04 2.97 2.50 1dx9B1 PRO 55 HA -0.09 0.13 0.86 -0.51 4.44 4.83 1dx9B1 PRO 55 HB2 -0.00 0.08 0.00 -0.04 2.28 2.32 1dx9B1 PRO 55 HB3 0.00 -0.07 0.18 -0.04 2.02 2.09 1dx9B1 PRO 55 HG2 0.03 -0.02 0.07 -0.04 2.03 2.08 1dx9B1 PRO 55 HG3 0.06 -0.15 0.11 -0.04 2.03 2.00 1dx9B1 PRO 55 HD2 0.11 0.07 0.23 -0.04 3.68 4.04 1dx9B1 PRO 55 HD3 0.05 0.25 0.17 -0.04 3.65 4.08 1dx9B1 THR 56 H -0.09 0.61 0.37 -0.55 8.28 8.61 1dx9B1 THR 56 HA -0.09 0.21 0.80 -0.75 4.39 4.56 1dx9B1 THR 56 HB -0.09 -0.01 0.27 -0.04 4.32 4.46 1dx9B1 THR 56 HG23 -0.08 0.08 0.02 -0.04 1.22 1.19 1dx9B1 ALA 57 H -0.07 0.19 0.03 -0.55 8.40 8.00 1dx9B1 ALA 57 HA -0.03 0.08 0.45 -0.75 4.34 4.08 1dx9B1 ALA 57 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1dx9B1 ASN 58 H -0.19 -0.10 -0.04 -0.55 8.53 7.65 1dx9B1 ASN 58 HA -1.07 0.19 0.67 -0.75 4.76 3.80 1dx9B1 ASN 58 HB2 -0.52 0.10 0.03 -0.04 2.88 2.46 1dx9B1 ASN 58 HB3 -1.00 0.14 0.00 -0.04 2.79 1.89 1dx9B1 ASN 58 HD21 -0.09 0.04 -0.05 -0.04 7.03 6.88 1dx9B1 ASN 58 HD22 -0.15 0.10 -0.15 -0.04 7.74 7.50 1dx9B1 ILE 59 H -0.17 0.12 0.13 -0.55 8.25 7.78 1dx9B1 ILE 59 HA -0.07 0.17 0.12 -0.75 4.18 3.65 1dx9B1 ILE 59 HB -0.04 0.11 0.06 -0.04 1.89 1.98 1dx9B1 ILE 59 HG12 -0.08 -0.10 0.08 -0.04 1.49 1.35 1dx9B1 ILE 59 HG13 -0.07 -0.12 -0.16 -0.04 1.21 0.82 1dx9B1 ILE 59 HG23 -0.05 0.02 0.02 -0.04 0.93 0.88 1dx9B1 ILE 59 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.81 1dx9B1 GLY 60 H -0.10 -0.19 -0.38 -0.55 8.43 7.21 1dx9B1 GLY 60 HA2 -0.07 -0.10 0.30 -0.51 4.01 3.63 1dx9B1 GLY 60 HA3 -0.05 0.22 0.59 -0.51 4.01 4.27 1dx9B1 GLU 61 H -0.08 -0.12 -0.01 -0.55 8.60 7.84 1dx9B1 GLU 61 HA -0.10 0.27 0.65 -0.75 4.29 4.36 1dx9B1 GLU 61 HB2 -0.06 -0.01 -0.04 -0.04 2.09 1.93 1dx9B1 GLU 61 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.87 1dx9B1 GLU 61 HG2 -0.07 0.02 0.05 -0.04 2.34 2.31 1dx9B1 GLU 61 HG3 -0.09 0.06 0.11 -0.04 2.34 2.38 1dx9B1 LEU 62 H -0.12 0.21 0.05 -0.55 8.37 7.95 1dx9B1 LEU 62 HA -0.09 0.01 0.46 -0.75 4.35 3.97 1dx9B1 LEU 62 HB2 -0.10 0.03 0.05 -0.04 1.64 1.58 1dx9B1 LEU 62 HB3 0.04 0.05 -0.17 -0.04 1.64 1.52 1dx9B1 LEU 62 HG -0.14 -0.03 -0.07 -0.04 1.64 1.36 1dx9B1 LEU 62 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.56 1dx9B1 LEU 62 HD23 -0.21 0.05 -0.15 -0.04 0.89 0.54 1dx9B1 GLN 63 H 0.02 0.16 0.17 -0.55 8.47 8.27 1dx9B1 GLN 63 HA 0.02 0.06 0.51 -0.75 4.36 4.20 1dx9B1 GLN 63 HB2 0.06 0.17 0.16 -0.04 2.15 2.50 1dx9B1 GLN 63 HB3 0.19 -0.04 0.12 -0.04 2.02 2.25 1dx9B1 GLN 63 HG2 0.05 0.01 0.07 -0.04 2.40 2.49 1dx9B1 GLN 63 HG3 0.08 -0.06 -0.11 -0.04 2.39 2.26 1dx9B1 GLN 63 HE21 0.02 0.10 0.00 -0.04 6.97 7.05 1dx9B1 GLN 63 HE22 0.04 0.11 -0.13 -0.04 7.69 7.67 1dx9B1 SER 64 H 0.03 0.12 0.15 -0.55 8.46 8.22 1dx9B1 SER 64 HA 0.03 0.17 0.13 -0.75 4.49 4.07 1dx9B1 SER 64 HB2 0.01 0.11 0.06 -0.04 3.95 4.09 1dx9B1 SER 64 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 1dx9B1 ASP 65 H 0.03 -0.02 -0.19 -0.55 8.40 7.67 1dx9B1 ASP 65 HA -0.03 0.22 0.44 -0.75 4.63 4.50 1dx9B1 ASP 65 HB2 -0.07 -0.16 0.05 -0.04 2.71 2.49 1dx9B1 ASP 65 HB3 -0.17 0.08 -0.18 -0.04 2.70 2.39 1dx9B1 TRP 66 H 0.19 0.02 -0.21 -0.55 7.97 7.42 1dx9B1 TRP 66 HA 0.02 0.12 0.49 -0.75 4.62 4.50 1dx9B1 TRP 66 HB2 -0.02 -0.09 0.05 -0.04 3.23 3.14 1dx9B1 TRP 66 HB3 0.00 0.05 -0.16 -0.04 3.23 3.08 1dx9B1 TRP 66 HD1 -0.02 -0.18 0.10 -0.04 7.22 7.07 1dx9B1 TRP 66 HE1 0.01 0.25 0.02 -0.04 10.20 10.44 1dx9B1 TRP 66 HE3 0.06 -0.08 -0.01 -0.04 7.59 7.52 1dx9B1 TRP 66 HZ2 0.10 0.19 -0.10 -0.04 7.44 7.59 1dx9B1 TRP 66 HZ3 0.01 0.07 -0.12 -0.04 7.13 7.05 1dx9B1 TRP 66 HH2 -0.05 0.10 -0.09 -0.04 7.19 7.10 1dx9B1 GLU 67 H 0.16 0.46 -0.32 -0.55 8.60 8.35 1dx9B1 GLU 67 HA 0.10 -0.00 0.41 -0.75 4.29 4.05 1dx9B1 GLU 67 HB2 0.06 -0.01 -0.00 -0.04 2.09 2.10 1dx9B1 GLU 67 HB3 0.05 0.08 -0.09 -0.04 1.99 1.99 1dx9B1 GLU 67 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1dx9B1 GLU 67 HG3 -0.01 -0.12 -0.03 -0.04 2.34 2.14 1dx9B1 GLY 68 H 0.07 0.27 -0.42 -0.55 8.43 7.80 1dx9B1 GLY 68 HA2 0.06 0.06 0.36 -0.51 4.01 3.97 1dx9B1 GLY 68 HA3 0.02 0.09 0.27 -0.51 4.01 3.89 1dx9B1 LEU 69 H 0.08 0.21 -0.14 -0.55 8.37 7.97 1dx9B1 LEU 69 HA 0.04 0.07 0.54 -0.75 4.35 4.24 1dx9B1 LEU 69 HB2 -0.05 -0.00 0.11 -0.04 1.64 1.66 1dx9B1 LEU 69 HB3 0.20 0.03 -0.14 -0.04 1.64 1.69 1dx9B1 LEU 69 HG -0.05 -0.06 -0.05 -0.04 1.64 1.43 1dx9B1 LEU 69 HD13 -0.14 0.03 -0.10 -0.04 0.93 0.67 1dx9B1 LEU 69 HD23 -0.38 -0.01 -0.18 -0.04 0.89 0.29 1dx9B1 TYR 70 H 0.34 0.45 -0.27 -0.55 8.29 8.25 1dx9B1 TYR 70 HA 0.15 0.02 0.24 -0.75 4.56 4.21 1dx9B1 TYR 70 HB2 0.14 0.01 0.07 -0.04 3.06 3.24 1dx9B1 TYR 70 HB3 0.08 0.14 0.05 -0.04 2.98 3.21 1dx9B1 TYR 70 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.00 1dx9B1 TYR 70 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.76 1dx9B1 SER 71 H 0.15 0.24 -0.50 -0.55 8.46 7.80 1dx9B1 SER 71 HA 0.02 0.07 0.43 -0.75 4.49 4.26 1dx9B1 SER 71 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1dx9B1 SER 71 HB3 0.05 -0.02 0.08 -0.04 3.93 3.99 1dx9B1 GLU 72 H 0.03 0.34 -0.16 -0.55 8.60 8.27 1dx9B1 GLU 72 HA -0.01 0.12 0.52 -0.75 4.29 4.17 1dx9B1 GLU 72 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1dx9B1 GLU 72 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.04 1dx9B1 GLU 72 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 1dx9B1 GLU 72 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1dx9B1 LEU 73 H -0.04 0.33 -0.46 -0.55 8.37 7.66 1dx9B1 LEU 73 HA 0.11 0.03 0.35 -0.75 4.35 4.08 1dx9B1 LEU 73 HB2 -0.17 0.18 0.03 -0.04 1.64 1.64 1dx9B1 LEU 73 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1dx9B1 LEU 73 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 1dx9B1 LEU 73 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1dx9B1 LEU 73 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.05 1dx9B1 ASP 74 H -0.03 0.14 -0.49 -0.55 8.40 7.47 1dx9B1 ASP 74 HA 0.02 0.20 0.56 -0.75 4.63 4.65 1dx9B1 ASP 74 HB2 -0.02 0.01 0.05 -0.04 2.71 2.70 1dx9B1 ASP 74 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 1dx9B1 ASP 75 H -0.01 0.39 -0.23 -0.55 8.40 8.01 1dx9B1 ASP 75 HA -0.02 0.04 0.42 -0.75 4.63 4.32 1dx9B1 ASP 75 HB2 -0.02 0.20 0.11 -0.04 2.71 2.96 1dx9B1 ASP 75 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.57 1dx9B1 VAL 76 H -0.01 0.24 -0.56 -0.55 8.24 7.37 1dx9B1 VAL 76 HA -0.15 0.10 0.87 -0.75 4.13 4.19 1dx9B1 VAL 76 HB -0.21 -0.05 -0.09 -0.04 2.12 1.73 1dx9B1 VAL 76 HG13 0.04 0.01 0.03 -0.04 0.97 1.00 1dx9B1 VAL 76 HG23 -0.89 -0.01 -0.29 -0.04 0.95 -0.28 1dx9B1 ASP 77 H -0.17 0.13 0.14 -0.55 8.40 7.95 1dx9B1 ASP 77 HA -0.02 0.17 0.85 -0.75 4.63 4.87 1dx9B1 ASP 77 HB2 -0.05 0.01 0.12 -0.04 2.71 2.75 1dx9B1 ASP 77 HB3 -0.09 0.00 0.21 -0.04 2.70 2.78 1dx9B1 PHE 78 H 0.18 0.54 0.17 -0.55 8.34 8.68 1dx9B1 PHE 78 HA -0.02 0.20 0.72 -0.75 4.62 4.77 1dx9B1 PHE 78 HB2 -0.00 0.11 -0.23 -0.04 3.15 2.99 1dx9B1 PHE 78 HB3 -0.00 -0.10 -0.01 -0.04 3.06 2.91 1dx9B1 PHE 78 HD2 -0.02 0.09 -0.07 -0.04 7.28 7.23 1dx9B1 PHE 78 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.28 1dx9B1 PHE 78 HZ -0.03 -0.11 -0.08 -0.04 7.32 7.06 1dx9B1 ASN 79 H 0.04 0.00 -0.17 -0.55 8.53 7.86 1dx9B1 ASN 79 HA 0.06 0.24 0.55 -0.75 4.76 4.86 1dx9B1 ASN 79 HB2 0.01 -0.05 0.14 -0.04 2.88 2.94 1dx9B1 ASN 79 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 1dx9B1 ASN 79 HD21 0.03 -0.02 0.06 -0.04 7.03 7.05 1dx9B1 ASN 79 HD22 0.02 -0.01 0.09 -0.04 7.74 7.80 1dx9B1 GLY 80 H 0.03 0.24 0.23 -0.55 8.43 8.38 1dx9B1 GLY 80 HA2 0.00 -0.05 0.36 -0.51 4.01 3.80 1dx9B1 GLY 80 HA3 -0.02 0.09 0.49 -0.51 4.01 4.07 1dx9B1 LYS 81 H 0.04 0.39 -0.41 -0.55 8.42 7.88 1dx9B1 LYS 81 HA -0.10 0.21 0.73 -0.75 4.32 4.40 1dx9B1 LYS 81 HB2 0.17 -0.04 0.05 -0.04 1.87 2.02 1dx9B1 LYS 81 HB3 0.06 -0.00 -0.05 -0.04 1.79 1.76 1dx9B1 LYS 81 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 1dx9B1 LYS 81 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.22 1dx9B1 LYS 81 HD2 0.13 -0.16 -0.02 -0.04 1.69 1.59 1dx9B1 LYS 81 HD3 0.02 0.09 -0.00 -0.04 1.68 1.75 1dx9B1 LYS 81 HE2 -0.22 0.14 0.12 -0.04 2.99 2.98 1dx9B1 LYS 81 HE3 -0.33 -0.10 -0.02 -0.04 2.99 2.51 1dx9B1 LEU 82 H -0.12 0.68 0.43 -0.55 8.37 8.81 1dx9B1 LEU 82 HA 0.11 0.22 0.98 -0.75 4.35 4.91 1dx9B1 LEU 82 HB2 0.12 0.01 0.29 -0.04 1.64 2.03 1dx9B1 LEU 82 HB3 0.45 -0.06 0.05 -0.04 1.64 2.04 1dx9B1 LEU 82 HG 0.16 -0.02 0.05 -0.04 1.64 1.78 1dx9B1 LEU 82 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1dx9B1 LEU 82 HD23 0.35 -0.00 0.06 -0.04 0.89 1.26 1dx9B1 VAL 83 H 0.12 0.72 0.25 -0.55 8.24 8.78 1dx9B1 VAL 83 HA 0.07 0.24 1.08 -0.75 4.13 4.77 1dx9B1 VAL 83 HB 0.00 -0.06 -0.14 -0.04 2.12 1.88 1dx9B1 VAL 83 HG13 -0.37 -0.01 -0.17 -0.04 0.97 0.37 1dx9B1 VAL 83 HG23 0.04 0.03 -0.35 -0.04 0.95 0.63 1dx9B1 ALA 84 H 0.04 0.69 0.40 -0.55 8.40 8.98 1dx9B1 ALA 84 HA 0.07 0.40 1.00 -0.75 4.34 5.06 1dx9B1 ALA 84 HB3 0.03 -0.03 0.06 -0.04 1.41 1.44 1dx9B1 TYR 85 H 0.47 0.34 0.23 -0.55 8.29 8.78 1dx9B1 TYR 85 HA 0.09 0.24 1.04 -0.75 4.56 5.18 1dx9B1 TYR 85 HB2 -0.02 0.02 -0.18 -0.04 3.06 2.85 1dx9B1 TYR 85 HB3 -0.12 -0.09 -0.07 -0.04 2.98 2.66 1dx9B1 TYR 85 HD2 -0.12 0.05 -0.12 -0.04 7.15 6.93 1dx9B1 TYR 85 HE2 -0.14 0.03 -0.23 -0.04 6.85 6.46 1dx9B1 PHE 86 H -0.12 0.76 0.39 -0.55 8.34 8.82 1dx9B1 PHE 86 HA -0.40 0.26 0.40 -0.75 4.62 4.12 1dx9B1 PHE 86 HB2 -0.55 -0.00 0.12 -0.04 3.15 2.68 1dx9B1 PHE 86 HB3 -0.68 0.08 -0.07 -0.04 3.06 2.35 1dx9B1 PHE 86 HD2 0.03 0.01 -0.31 -0.04 7.28 6.97 1dx9B1 PHE 86 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.17 1dx9B1 PHE 86 HZ 0.06 0.01 -0.16 -0.04 7.32 7.19 1dx9B1 GLY 87 H -0.20 0.62 0.29 -0.55 8.43 8.59 1dx9B1 GLY 87 HA2 -0.23 -0.07 0.32 -0.51 4.01 3.53 1dx9B1 GLY 87 HA3 -0.26 0.16 0.44 -0.51 4.01 3.85 1dx9B1 THR 88 H -0.08 0.08 0.15 -0.55 8.28 7.88 1dx9B1 THR 88 HA -0.04 0.42 1.04 -0.75 4.39 5.06 1dx9B1 THR 88 HB 0.03 -0.05 0.06 -0.04 4.32 4.32 1dx9B1 THR 88 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 1dx9B1 GLY 89 H 0.10 0.57 0.45 -0.55 8.43 9.00 1dx9B1 GLY 89 HA2 0.09 0.23 0.51 -0.51 4.01 4.32 1dx9B1 GLY 89 HA3 0.10 0.01 0.47 -0.51 4.01 4.08 1dx9B1 ASP 90 H 0.28 0.35 0.14 -0.55 8.40 8.63 1dx9B1 ASP 90 HA 0.12 0.04 0.94 -0.75 4.63 4.98 1dx9B1 ASP 90 HB2 0.15 0.05 0.10 -0.04 2.71 2.96 1dx9B1 ASP 90 HB3 0.27 0.11 0.26 -0.04 2.70 3.31 1dx9B1 GLN 91 H -0.08 0.19 0.07 -0.55 8.47 8.10 1dx9B1 GLN 91 HA -0.30 0.10 0.27 -0.75 4.36 3.67 1dx9B1 GLN 91 HB2 -0.53 0.27 0.06 -0.04 2.15 1.91 1dx9B1 GLN 91 HB3 -1.42 -0.05 -0.00 -0.04 2.02 0.51 1dx9B1 GLN 91 HG2 -0.13 -0.23 0.08 -0.04 2.40 2.09 1dx9B1 GLN 91 HG3 -0.12 0.19 -0.09 -0.04 2.39 2.33 1dx9B1 GLN 91 HE21 0.11 0.12 -0.01 -0.04 6.97 7.15 1dx9B1 GLN 91 HE22 0.00 -0.16 0.02 -0.04 7.69 7.52 1dx9B1 ILE 92 H -0.06 -0.12 -0.27 -0.55 8.25 7.25 1dx9B1 ILE 92 HA -0.05 0.27 0.65 -0.75 4.18 4.30 1dx9B1 ILE 92 HB -0.05 -0.12 0.11 -0.04 1.89 1.78 1dx9B1 ILE 92 HG12 -0.04 0.11 -0.00 -0.04 1.49 1.52 1dx9B1 ILE 92 HG13 -0.05 -0.12 -0.08 -0.04 1.21 0.92 1dx9B1 ILE 92 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.79 1dx9B1 ILE 92 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1dx9B1 GLY 93 H -0.13 -0.08 -0.05 -0.55 8.43 7.63 1dx9B1 GLY 93 HA2 -0.27 0.14 0.35 -0.51 4.01 3.72 1dx9B1 GLY 93 HA3 -0.53 -0.01 0.32 -0.51 4.01 3.28 1dx9B1 TYR 94 H -0.05 0.32 -0.25 -0.55 8.29 7.76 1dx9B1 TYR 94 HA 0.04 0.21 0.86 -0.75 4.56 4.92 1dx9B1 TYR 94 HB2 0.08 -0.02 0.16 -0.04 3.06 3.24 1dx9B1 TYR 94 HB3 0.05 0.07 0.11 -0.04 2.98 3.17 1dx9B1 TYR 94 HD2 0.04 -0.01 0.03 -0.04 7.15 7.17 1dx9B1 TYR 94 HE2 0.02 0.01 0.04 -0.04 6.85 6.88 1dx9B1 ALA 95 H 0.06 0.33 -0.15 -0.55 8.40 8.09 1dx9B1 ALA 95 HA 0.12 0.14 0.29 -0.75 4.34 4.13 1dx9B1 ALA 95 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 1dx9B1 ASP 96 H 0.13 0.11 -0.32 -0.55 8.40 7.78 1dx9B1 ASP 96 HA 0.13 0.04 0.52 -0.75 4.63 4.57 1dx9B1 ASP 96 HB2 0.09 0.02 -0.03 -0.04 2.71 2.75 1dx9B1 ASP 96 HB3 0.07 0.06 0.05 -0.04 2.70 2.84 1dx9B1 ASN 97 H 0.18 0.33 -0.25 -0.55 8.53 8.25 1dx9B1 ASN 97 HA 0.08 0.18 0.75 -0.75 4.76 5.02 1dx9B1 ASN 97 HB2 0.07 0.12 0.01 -0.04 2.88 3.03 1dx9B1 ASN 97 HB3 0.01 -0.16 0.05 -0.04 2.79 2.65 1dx9B1 ASN 97 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 1dx9B1 ASN 97 HD22 0.01 -0.08 -0.00 -0.04 7.74 7.63 1dx9B1 PHE 98 H 0.28 0.43 -0.05 -0.55 8.34 8.44 1dx9B1 PHE 98 HA -0.01 -0.05 0.34 -0.75 4.62 4.15 1dx9B1 PHE 98 HB2 0.10 0.09 0.09 -0.04 3.15 3.38 1dx9B1 PHE 98 HB3 -0.05 0.10 0.10 -0.04 3.06 3.17 1dx9B1 PHE 98 HD2 -0.28 0.01 -0.22 -0.04 7.28 6.75 1dx9B1 PHE 98 HE2 -0.28 0.01 -0.25 -0.04 7.38 6.83 1dx9B1 PHE 98 HZ 0.02 0.03 -0.27 -0.04 7.32 7.06 1dx9B1 GLN 99 H -0.33 0.11 0.20 -0.55 8.47 7.91 1dx9B1 GLN 99 HA -0.43 -0.03 0.24 -0.75 4.36 3.39 1dx9B1 GLN 99 HB2 -0.72 0.23 -0.09 -0.04 2.15 1.53 1dx9B1 GLN 99 HB3 -0.60 -0.02 0.06 -0.04 2.02 1.42 1dx9B1 GLN 99 HG2 -2.43 -0.09 -0.36 -0.04 2.40 -0.53 1dx9B1 GLN 99 HG3 -1.53 0.10 -0.19 -0.04 2.39 0.74 1dx9B1 GLN 99 HE21 -0.34 0.03 -0.33 -0.04 6.97 6.29 1dx9B1 GLN 99 HE22 -0.89 0.01 -0.16 -0.04 7.69 6.61 1dx9B1 ASP 100 H -0.13 0.42 -0.21 -0.55 8.40 7.93 1dx9B1 ASP 100 HA -0.10 -0.06 0.19 -0.75 4.63 3.90 1dx9B1 ASP 100 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.71 1dx9B1 ASP 100 HB3 -0.08 0.17 -0.05 -0.04 2.70 2.69 1dx9B1 ALA 101 H -0.17 0.03 -0.29 -0.55 8.40 7.42 1dx9B1 ALA 101 HA -0.18 0.10 0.09 -0.75 4.34 3.60 1dx9B1 ALA 101 HB3 -0.17 0.02 -0.12 -0.04 1.41 1.10 1dx9B1 ILE 102 H -0.24 0.15 -0.29 -0.55 8.25 7.32 1dx9B1 ILE 102 HA -0.27 0.09 0.46 -0.75 4.18 3.70 1dx9B1 ILE 102 HB -0.18 0.06 -0.09 -0.04 1.89 1.64 1dx9B1 ILE 102 HG12 -0.29 -0.07 -0.07 -0.04 1.49 1.02 1dx9B1 ILE 102 HG13 -0.24 0.07 -0.23 -0.04 1.21 0.77 1dx9B1 ILE 102 HG23 -0.23 0.01 -0.15 -0.04 0.93 0.52 1dx9B1 ILE 102 HD13 -0.26 -0.00 -0.32 -0.04 0.88 0.26 1dx9B1 GLY 103 H -0.20 0.22 -0.39 -0.55 8.43 7.51 1dx9B1 GLY 103 HA2 -0.18 0.10 0.44 -0.51 4.01 3.86 1dx9B1 GLY 103 HA3 -0.12 0.04 -0.15 -0.51 4.01 3.27 1dx9B1 ILE 104 H -0.17 0.38 -0.21 -0.55 8.25 7.70 1dx9B1 ILE 104 HA -0.09 0.09 0.35 -0.75 4.18 3.78 1dx9B1 ILE 104 HB -0.20 0.04 0.08 -0.04 1.89 1.76 1dx9B1 ILE 104 HG12 -0.11 0.03 -0.01 -0.04 1.49 1.35 1dx9B1 ILE 104 HG13 -0.12 0.07 -0.03 -0.04 1.21 1.09 1dx9B1 ILE 104 HG23 -0.29 -0.01 -0.14 -0.04 0.93 0.45 1dx9B1 ILE 104 HD13 -0.14 -0.04 -0.13 -0.04 0.88 0.53 1dx9B1 LEU 105 H -0.21 0.44 -0.09 -0.55 8.37 7.96 1dx9B1 LEU 105 HA 0.01 0.05 0.45 -0.75 4.35 4.09 1dx9B1 LEU 105 HB2 -0.28 -0.00 0.11 -0.04 1.64 1.43 1dx9B1 LEU 105 HB3 -0.20 0.04 -0.10 -0.04 1.64 1.34 1dx9B1 LEU 105 HG -0.30 -0.02 -0.02 -0.04 1.64 1.26 1dx9B1 LEU 105 HD13 -0.94 -0.03 -0.15 -0.04 0.93 -0.24 1dx9B1 LEU 105 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 1dx9B1 GLU 106 H -0.40 0.55 -0.24 -0.55 8.60 7.96 1dx9B1 GLU 106 HA -0.40 0.02 0.24 -0.75 4.29 3.39 1dx9B1 GLU 106 HB2 -1.24 0.03 0.05 -0.04 2.09 0.88 1dx9B1 GLU 106 HB3 -0.40 0.08 0.06 -0.04 1.99 1.68 1dx9B1 GLU 106 HG2 -0.34 -0.03 -0.04 -0.04 2.34 1.90 1dx9B1 GLU 106 HG3 -0.55 0.02 -0.07 -0.04 2.34 1.70 1dx9B1 GLU 107 H -0.14 0.39 -0.33 -0.55 8.60 7.97 1dx9B1 GLU 107 HA -0.06 0.04 0.34 -0.75 4.29 3.86 1dx9B1 GLU 107 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 1dx9B1 GLU 107 HB3 -0.06 0.18 0.15 -0.04 1.99 2.22 1dx9B1 GLU 107 HG2 0.00 0.24 0.14 -0.04 2.34 2.69 1dx9B1 GLU 107 HG3 0.01 0.00 -0.25 -0.04 2.34 2.07 1dx9B1 LYS 108 H -0.01 0.34 -0.23 -0.55 8.42 7.96 1dx9B1 LYS 108 HA -0.04 0.04 0.40 -0.75 4.32 3.97 1dx9B1 LYS 108 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 1dx9B1 LYS 108 HB3 0.04 0.10 0.19 -0.04 1.79 2.08 1dx9B1 LYS 108 HG2 -0.53 -0.02 -0.02 -0.04 1.46 0.85 1dx9B1 LYS 108 HG3 -0.17 0.04 -0.28 -0.04 1.46 1.01 1dx9B1 LYS 108 HD2 -0.14 0.03 -0.16 -0.04 1.69 1.38 1dx9B1 LYS 108 HD3 -0.10 -0.02 0.04 -0.04 1.68 1.56 1dx9B1 LYS 108 HE2 -0.18 -0.04 -0.00 -0.04 2.99 2.73 1dx9B1 LYS 108 HE3 -0.48 0.06 -0.02 -0.04 2.99 2.51 1dx9B1 ILE 109 H -0.13 0.56 -0.03 -0.55 8.25 8.09 1dx9B1 ILE 109 HA -0.42 0.07 0.32 -0.75 4.18 3.40 1dx9B1 ILE 109 HB -0.12 0.04 0.02 -0.04 1.89 1.79 1dx9B1 ILE 109 HG12 -0.80 0.03 -0.04 -0.04 1.49 0.64 1dx9B1 ILE 109 HG13 -0.23 0.02 0.01 -0.04 1.21 0.97 1dx9B1 ILE 109 HG23 -0.72 0.00 -0.17 -0.04 0.93 0.00 1dx9B1 ILE 109 HD13 -0.16 -0.03 -0.13 -0.04 0.88 0.51 1dx9B1 SER 110 H -0.08 0.64 -0.21 -0.55 8.46 8.27 1dx9B1 SER 110 HA -0.01 0.27 0.48 -0.75 4.49 4.48 1dx9B1 SER 110 HB2 -0.03 0.06 0.12 -0.04 3.95 4.06 1dx9B1 SER 110 HB3 0.01 -0.06 0.00 -0.04 3.93 3.84 1dx9B1 GLN 111 H -0.03 0.46 -0.17 -0.55 8.47 8.17 1dx9B1 GLN 111 HA 0.00 -0.02 0.51 -0.75 4.36 4.10 1dx9B1 GLN 111 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 1dx9B1 GLN 111 HB3 -0.02 0.18 0.29 -0.04 2.02 2.42 1dx9B1 GLN 111 HG2 0.00 0.04 -0.33 -0.04 2.40 2.07 1dx9B1 GLN 111 HG3 0.00 -0.08 0.03 -0.04 2.39 2.30 1dx9B1 GLN 111 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.83 1dx9B1 GLN 111 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 1dx9B1 ARG 112 H -0.02 0.37 -0.32 -0.55 8.46 7.94 1dx9B1 ARG 112 HA 0.06 0.08 0.56 -0.75 4.34 4.28 1dx9B1 ARG 112 HB2 0.14 0.02 0.11 -0.04 1.90 2.14 1dx9B1 ARG 112 HB3 0.25 -0.01 0.27 -0.04 1.80 2.27 1dx9B1 ARG 112 HG2 0.00 0.13 -0.02 -0.04 1.67 1.74 1dx9B1 ARG 112 HG3 0.11 0.14 -0.01 -0.04 1.67 1.88 1dx9B1 ARG 112 HD2 0.01 -0.06 -0.21 -0.04 3.22 2.93 1dx9B1 ARG 112 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.06 1dx9B1 GLY 113 H 0.04 0.45 -0.67 -0.55 8.43 7.70 1dx9B1 GLY 113 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 1dx9B1 GLY 113 HA3 0.08 -0.02 0.43 -0.51 4.01 3.99 1dx9B1 GLY 114 H 0.05 0.45 -0.08 -0.55 8.43 8.31 1dx9B1 GLY 114 HA2 0.12 0.29 0.54 -0.51 4.01 4.44 1dx9B1 GLY 114 HA3 0.01 -0.10 0.14 -0.51 4.01 3.55 1dx9B1 LYS 115 H 0.08 0.71 0.32 -0.55 8.42 8.97 1dx9B1 LYS 115 HA 0.08 0.07 0.87 -0.75 4.32 4.59 1dx9B1 LYS 115 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 1dx9B1 LYS 115 HB3 0.08 0.07 0.24 -0.04 1.79 2.15 1dx9B1 LYS 115 HG2 0.10 0.06 -0.31 -0.04 1.46 1.27 1dx9B1 LYS 115 HG3 0.09 -0.05 0.02 -0.04 1.46 1.48 1dx9B1 LYS 115 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.71 1dx9B1 LYS 115 HD3 0.09 0.01 -0.03 -0.04 1.68 1.71 1dx9B1 LYS 115 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.99 1dx9B1 LYS 115 HE3 0.08 -0.02 -0.00 -0.04 2.99 3.01 1dx9B1 THR 116 H 0.10 0.13 0.14 -0.55 8.28 8.10 1dx9B1 THR 116 HA 0.12 0.24 0.50 -0.75 4.39 4.50 1dx9B1 THR 116 HB 0.07 -0.05 0.12 -0.04 4.32 4.42 1dx9B1 THR 116 HG23 -0.27 -0.02 -0.12 -0.04 1.22 0.76 1dx9B1 VAL 117 H 0.03 0.75 0.44 -0.55 8.24 8.91 1dx9B1 VAL 117 HA 0.02 0.06 0.80 -0.75 4.13 4.26 1dx9B1 VAL 117 HB 0.05 0.04 -0.02 -0.04 2.12 2.14 1dx9B1 VAL 117 HG13 -0.33 -0.03 -0.16 -0.04 0.97 0.40 1dx9B1 VAL 117 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 1dx9B1 GLY 118 H 0.04 0.11 0.15 -0.55 8.43 8.19 1dx9B1 GLY 118 HA2 0.07 0.02 0.23 -0.51 4.01 3.82 1dx9B1 GLY 118 HA3 0.10 0.06 0.38 -0.51 4.01 4.04 1dx9B1 TYR 119 H 0.21 -0.03 -0.00 -0.55 8.29 7.92 1dx9B1 TYR 119 HA 0.28 0.22 0.22 -0.75 4.56 4.53 1dx9B1 TYR 119 HB2 0.15 -0.08 0.04 -0.04 3.06 3.12 1dx9B1 TYR 119 HB3 0.15 0.01 -0.07 -0.04 2.98 3.02 1dx9B1 TYR 119 HD2 0.11 0.01 -0.09 -0.04 7.15 7.15 1dx9B1 TYR 119 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 1dx9B1 TRP 120 H 0.49 0.63 0.14 -0.55 7.97 8.68 1dx9B1 TRP 120 HA 0.23 0.14 0.93 -0.75 4.62 5.16 1dx9B1 TRP 120 HB2 0.14 0.09 -0.40 -0.04 3.23 3.02 1dx9B1 TRP 120 HB3 0.15 0.10 -0.10 -0.04 3.23 3.34 1dx9B1 TRP 120 HD1 0.20 -0.06 -0.07 -0.04 7.22 7.26 1dx9B1 TRP 120 HE1 0.36 0.01 0.02 -0.04 10.20 10.55 1dx9B1 TRP 120 HE3 0.40 0.16 -0.04 -0.04 7.59 8.07 1dx9B1 TRP 120 HZ2 0.10 -0.04 0.03 -0.04 7.44 7.49 1dx9B1 TRP 120 HZ3 0.28 0.04 -0.13 -0.04 7.13 7.28 1dx9B1 TRP 120 HH2 0.13 -0.02 0.02 -0.04 7.19 7.29 1dx9B1 SER 121 H -0.69 0.15 0.15 -0.55 8.46 7.53 1dx9B1 SER 121 HA -0.12 0.09 0.45 -0.75 4.49 4.16 1dx9B1 SER 121 HB2 -0.31 0.08 0.15 -0.04 3.95 3.83 1dx9B1 SER 121 HB3 -0.56 0.04 0.14 -0.04 3.93 3.51 1dx9B1 THR 122 H -0.09 0.24 0.22 -0.55 8.28 8.10 1dx9B1 THR 122 HA 0.02 0.14 0.52 -0.75 4.39 4.32 1dx9B1 THR 122 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 1dx9B1 THR 122 HG23 -0.71 0.02 -0.14 -0.04 1.22 0.35 1dx9B1 ASP 123 H 0.03 0.00 -0.30 -0.55 8.40 7.58 1dx9B1 ASP 123 HA 0.09 0.02 0.50 -0.75 4.63 4.49 1dx9B1 ASP 123 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.74 1dx9B1 ASP 123 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 1dx9B1 GLY 124 H 0.07 0.14 0.20 -0.55 8.43 8.30 1dx9B1 GLY 124 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1dx9B1 GLY 124 HA3 -0.13 0.16 0.65 -0.51 4.01 4.18 1dx9B1 TYR 125 H 0.32 0.35 0.03 -0.55 8.29 8.43 1dx9B1 TYR 125 HA 0.13 0.09 0.88 -0.75 4.56 4.90 1dx9B1 TYR 125 HB2 0.53 0.13 -0.02 -0.04 3.06 3.66 1dx9B1 TYR 125 HB3 0.31 -0.09 -0.15 -0.04 2.98 3.01 1dx9B1 TYR 125 HD2 0.27 0.01 -0.37 -0.04 7.15 7.02 1dx9B1 TYR 125 HE2 0.33 0.09 -0.15 -0.04 6.85 7.08 1dx9B1 ASP 126 H 0.13 0.12 0.04 -0.55 8.40 8.15 1dx9B1 ASP 126 HA 0.05 0.23 0.95 -0.75 4.63 5.11 1dx9B1 ASP 126 HB2 0.01 -0.08 0.13 -0.04 2.71 2.74 1dx9B1 ASP 126 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1dx9B1 PHE 127 H -0.22 0.38 0.11 -0.55 8.34 8.06 1dx9B1 PHE 127 HA -0.03 0.17 0.69 -0.75 4.62 4.69 1dx9B1 PHE 127 HB2 0.12 0.09 0.17 -0.04 3.15 3.48 1dx9B1 PHE 127 HB3 -0.15 -0.06 -0.14 -0.04 3.06 2.67 1dx9B1 PHE 127 HD2 0.18 -0.06 -0.48 -0.04 7.28 6.88 1dx9B1 PHE 127 HE2 0.11 0.05 -0.19 -0.04 7.38 7.31 1dx9B1 PHE 127 HZ -0.17 -0.00 -0.15 -0.04 7.32 6.96 1dx9B1 ASN 128 H 0.20 0.54 0.29 -0.55 8.53 9.02 1dx9B1 ASN 128 HA -0.08 0.17 0.71 -0.75 4.76 4.80 1dx9B1 ASN 128 HB2 0.08 -0.04 -0.19 -0.04 2.88 2.69 1dx9B1 ASN 128 HB3 0.03 0.02 -0.07 -0.04 2.79 2.73 1dx9B1 ASN 128 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1dx9B1 ASN 128 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.62 1dx9B1 ASP 129 H 0.28 0.41 0.33 -0.55 8.40 8.87 1dx9B1 ASP 129 HA 0.22 0.12 0.40 -0.75 4.63 4.62 1dx9B1 ASP 129 HB2 0.08 0.04 -0.20 -0.04 2.71 2.59 1dx9B1 ASP 129 HB3 0.11 0.13 0.01 -0.04 2.70 2.91 1dx9B1 SER 130 H 0.18 0.32 0.10 -0.55 8.46 8.51 1dx9B1 SER 130 HA 0.11 0.05 0.44 -0.75 4.49 4.33 1dx9B1 SER 130 HB2 0.17 0.13 -0.18 -0.04 3.95 4.02 1dx9B1 SER 130 HB3 0.22 -0.02 -0.11 -0.04 3.93 3.97 1dx9B1 LYS 131 H 0.01 0.13 0.01 -0.55 8.42 8.01 1dx9B1 LYS 131 HA 0.01 0.22 0.69 -0.75 4.32 4.48 1dx9B1 LYS 131 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.80 1dx9B1 LYS 131 HB3 -0.04 0.07 0.06 -0.04 1.79 1.84 1dx9B1 LYS 131 HG2 -0.00 0.07 0.03 -0.04 1.46 1.51 1dx9B1 LYS 131 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 1dx9B1 LYS 131 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1dx9B1 LYS 131 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.61 1dx9B1 LYS 131 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1dx9B1 LYS 131 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1dx9B1 ALA 132 H 0.01 0.02 -0.42 -0.55 8.40 7.45 1dx9B1 ALA 132 HA -0.05 0.17 0.46 -0.75 4.34 4.16 1dx9B1 ALA 132 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 1dx9B1 LEU 133 H 0.07 0.15 -0.55 -0.55 8.37 7.50 1dx9B1 LEU 133 HA 0.05 0.22 0.42 -0.75 4.35 4.29 1dx9B1 LEU 133 HB2 0.07 0.17 0.07 -0.04 1.64 1.91 1dx9B1 LEU 133 HB3 0.03 -0.06 -0.08 -0.04 1.64 1.49 1dx9B1 LEU 133 HG 0.01 -0.08 -0.13 -0.04 1.64 1.40 1dx9B1 LEU 133 HD13 -0.14 0.02 -0.34 -0.04 0.93 0.43 1dx9B1 LEU 133 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.98 1dx9B1 ARG 134 H 0.07 0.91 0.09 -0.55 8.46 8.97 1dx9B1 ARG 134 HA 0.03 0.13 0.70 -0.75 4.34 4.44 1dx9B1 ARG 134 HB2 0.17 0.03 0.05 -0.04 1.90 2.11 1dx9B1 ARG 134 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 1dx9B1 ARG 134 HG2 0.11 0.02 -0.49 -0.04 1.67 1.27 1dx9B1 ARG 134 HG3 0.27 -0.01 -0.10 -0.04 1.67 1.79 1dx9B1 ARG 134 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.22 1dx9B1 ARG 134 HD3 0.04 0.09 0.03 -0.04 3.22 3.34 1dx9B1 ASN 135 H -0.01 0.16 -0.11 -0.55 8.53 8.03 1dx9B1 ASN 135 HA -0.02 0.01 0.33 -0.75 4.76 4.32 1dx9B1 ASN 135 HB2 -0.06 -0.01 -0.38 -0.04 2.88 2.38 1dx9B1 ASN 135 HB3 -0.07 0.08 0.14 -0.04 2.79 2.89 1dx9B1 ASN 135 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 1dx9B1 ASN 135 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 1dx9B1 GLY 136 H -0.02 0.06 -0.04 -0.55 8.43 7.88 1dx9B1 GLY 136 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1dx9B1 GLY 136 HA3 -0.04 0.10 0.28 -0.51 4.01 3.84 1dx9B1 LYS 137 H -0.03 0.19 -0.79 -0.55 8.42 7.23 1dx9B1 LYS 137 HA -0.06 0.08 0.85 -0.75 4.32 4.44 1dx9B1 LYS 137 HB2 -0.02 0.26 -0.03 -0.04 1.87 2.03 1dx9B1 LYS 137 HB3 0.18 0.07 -0.13 -0.04 1.79 1.87 1dx9B1 LYS 137 HG2 -0.05 0.06 -0.25 -0.04 1.46 1.19 1dx9B1 LYS 137 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1dx9B1 LYS 137 HD2 0.05 0.04 -0.41 -0.04 1.69 1.33 1dx9B1 LYS 137 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1dx9B1 LYS 137 HE2 -0.04 -0.11 -0.09 -0.04 2.99 2.70 1dx9B1 LYS 137 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.86 1dx9B1 PHE 138 H 0.06 0.64 0.19 -0.55 8.34 8.68 1dx9B1 PHE 138 HA 0.01 0.07 0.54 -0.75 4.62 4.48 1dx9B1 PHE 138 HB2 0.17 0.18 0.09 -0.04 3.15 3.55 1dx9B1 PHE 138 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1dx9B1 PHE 138 HD2 -0.09 0.08 -0.21 -0.04 7.28 7.01 1dx9B1 PHE 138 HE2 -0.79 0.00 -0.16 -0.04 7.38 6.39 1dx9B1 PHE 138 HZ -1.00 -0.04 -0.18 -0.04 7.32 6.06 1dx9B1 VAL 139 H 0.17 0.29 0.17 -0.55 8.24 8.32 1dx9B1 VAL 139 HA 0.20 0.09 0.32 -0.75 4.13 3.99 1dx9B1 VAL 139 HB -0.00 0.15 0.07 -0.04 2.12 2.30 1dx9B1 VAL 139 HG13 -0.20 -0.03 -0.26 -0.04 0.97 0.45 1dx9B1 VAL 139 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 1dx9B1 GLY 140 H 0.09 0.04 -0.34 -0.55 8.43 7.67 1dx9B1 GLY 140 HA2 0.27 0.39 0.55 -0.51 4.01 4.71 1dx9B1 GLY 140 HA3 0.09 0.09 0.19 -0.51 4.01 3.87 1dx9B1 LEU 141 H -0.94 0.41 0.26 -0.55 8.37 7.56 1dx9B1 LEU 141 HA -1.31 0.07 0.47 -0.75 4.35 2.82 1dx9B1 LEU 141 HB2 -3.17 0.10 0.10 -0.04 1.64 -1.37 1dx9B1 LEU 141 HB3 -1.56 -0.09 0.17 -0.04 1.64 0.12 1dx9B1 LEU 141 HG -0.75 -0.08 -0.39 -0.04 1.64 0.37 1dx9B1 LEU 141 HD13 -1.63 0.00 -0.07 -0.04 0.93 -0.80 1dx9B1 LEU 141 HD23 -0.68 -0.02 -0.15 -0.04 0.89 -0.00 1dx9B1 ALA 142 H -0.46 0.25 0.15 -0.55 8.40 7.80 1dx9B1 ALA 142 HA -0.47 0.10 0.88 -0.75 4.34 4.09 1dx9B1 ALA 142 HB3 -0.90 0.01 -0.02 -0.04 1.41 0.46 1dx9B1 LEU 143 H -0.17 0.68 0.35 -0.55 8.37 8.68 1dx9B1 LEU 143 HA 0.08 0.24 0.86 -0.75 4.35 4.78 1dx9B1 LEU 143 HB2 -0.03 -0.05 0.05 -0.04 1.64 1.57 1dx9B1 LEU 143 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1dx9B1 LEU 143 HG -0.23 0.02 -0.39 -0.04 1.64 1.01 1dx9B1 LEU 143 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.65 1dx9B1 LEU 143 HD23 -0.13 0.04 -0.07 -0.04 0.89 0.69 1dx9B1 ASP 144 H 0.10 0.32 0.03 -0.55 8.40 8.31 1dx9B1 ASP 144 HA 0.14 0.22 0.88 -0.75 4.63 5.12 1dx9B1 ASP 144 HB2 0.28 0.13 -0.03 -0.04 2.71 3.05 1dx9B1 ASP 144 HB3 0.11 0.04 0.22 -0.04 2.70 3.04 1dx9B1 GLU 145 H 0.06 0.19 0.09 -0.55 8.60 8.40 1dx9B1 GLU 145 HA 0.03 0.14 0.46 -0.75 4.29 4.16 1dx9B1 GLU 145 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1dx9B1 GLU 145 HB3 0.03 0.05 0.01 -0.04 1.99 2.05 1dx9B1 GLU 145 HG2 0.02 0.02 0.03 -0.04 2.34 2.38 1dx9B1 GLU 145 HG3 0.02 0.06 0.13 -0.04 2.34 2.51 1dx9B1 ASP 146 H 0.06 0.00 -0.12 -0.55 8.40 7.79 1dx9B1 ASP 146 HA 0.03 0.22 0.54 -0.75 4.63 4.66 1dx9B1 ASP 146 HB2 0.05 -0.11 0.14 -0.04 2.71 2.74 1dx9B1 ASP 146 HB3 0.02 0.10 0.05 -0.04 2.70 2.83 1dx9B1 ASN 147 H 0.03 -0.08 -0.09 -0.55 8.53 7.85 1dx9B1 ASN 147 HA 0.00 0.32 0.88 -0.75 4.76 5.21 1dx9B1 ASN 147 HB2 0.00 -0.05 0.09 -0.04 2.88 2.89 1dx9B1 ASN 147 HB3 -0.01 0.12 0.10 -0.04 2.79 2.96 1dx9B1 ASN 147 HD21 -0.02 -0.09 0.05 -0.04 7.03 6.93 1dx9B1 ASN 147 HD22 -0.01 -0.08 0.12 -0.04 7.74 7.73 1dx9B1 GLN 148 H 0.03 0.23 0.03 -0.55 8.47 8.20 1dx9B1 GLN 148 HA 0.00 0.24 0.92 -0.75 4.36 4.77 1dx9B1 GLN 148 HB2 0.03 -0.03 0.21 -0.04 2.15 2.31 1dx9B1 GLN 148 HB3 -0.01 -0.01 0.23 -0.04 2.02 2.20 1dx9B1 GLN 148 HG2 -0.02 0.15 -0.07 -0.04 2.40 2.42 1dx9B1 GLN 148 HG3 -0.00 -0.19 -0.31 -0.04 2.39 1.85 1dx9B1 GLN 148 HE21 -0.15 0.64 0.22 -0.04 6.97 7.64 1dx9B1 GLN 148 HE22 -0.05 -0.04 0.04 -0.04 7.69 7.59 1dx9B1 SER 149 H 0.01 0.27 -0.10 -0.55 8.46 8.09 1dx9B1 SER 149 HA 0.01 -0.01 0.40 -0.75 4.49 4.15 1dx9B1 SER 149 HB2 0.01 -0.00 0.12 -0.04 3.95 4.03 1dx9B1 SER 149 HB3 0.01 0.24 0.18 -0.04 3.93 4.32 1dx9B1 ASP 150 H 0.01 0.12 -0.35 -0.55 8.40 7.63 1dx9B1 ASP 150 HA 0.00 0.15 0.63 -0.75 4.63 4.66 1dx9B1 ASP 150 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 1dx9B1 ASP 150 HB3 0.00 0.01 0.06 -0.04 2.70 2.74 1dx9B1 LEU 151 H 0.01 0.42 -0.28 -0.55 8.37 7.97 1dx9B1 LEU 151 HA 0.02 0.22 0.83 -0.75 4.35 4.66 1dx9B1 LEU 151 HB2 0.01 0.12 0.13 -0.04 1.64 1.85 1dx9B1 LEU 151 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 1dx9B1 LEU 151 HG -0.00 -0.12 -0.10 -0.04 1.64 1.38 1dx9B1 LEU 151 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 1dx9B1 LEU 151 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1dx9B1 THR 152 H 0.01 0.25 -0.20 -0.55 8.28 7.79 1dx9B1 THR 152 HA -0.01 0.06 0.18 -0.75 4.39 3.86 1dx9B1 THR 152 HB -0.01 0.16 0.15 -0.04 4.32 4.58 1dx9B1 THR 152 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 1dx9B1 ASP 153 H -0.00 0.19 -0.15 -0.55 8.40 7.89 1dx9B1 ASP 153 HA -0.02 0.06 0.27 -0.75 4.63 4.19 1dx9B1 ASP 153 HB2 0.00 0.03 0.07 -0.04 2.71 2.76 1dx9B1 ASP 153 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 1dx9B1 ASP 154 H 0.02 0.14 -0.29 -0.55 8.40 7.72 1dx9B1 ASP 154 HA 0.04 0.08 0.37 -0.75 4.63 4.36 1dx9B1 ASP 154 HB2 0.05 0.07 0.12 -0.04 2.71 2.91 1dx9B1 ASP 154 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 1dx9B1 ARG 155 H 0.05 0.50 -0.09 -0.55 8.46 8.36 1dx9B1 ARG 155 HA 0.25 0.07 0.50 -0.75 4.34 4.41 1dx9B1 ARG 155 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 1dx9B1 ARG 155 HB3 -0.16 -0.03 -0.02 -0.04 1.80 1.55 1dx9B1 ARG 155 HG2 0.43 0.02 0.03 -0.04 1.67 2.11 1dx9B1 ARG 155 HG3 0.14 0.07 0.06 -0.04 1.67 1.91 1dx9B1 ARG 155 HD2 0.06 -0.14 -0.18 -0.04 3.22 2.92 1dx9B1 ARG 155 HD3 0.12 0.06 0.01 -0.04 3.22 3.36 1dx9B1 ILE 156 H -0.04 0.56 -0.11 -0.55 8.25 8.11 1dx9B1 ILE 156 HA -0.06 -0.00 0.35 -0.75 4.18 3.72 1dx9B1 ILE 156 HB -0.04 0.11 0.13 -0.04 1.89 2.04 1dx9B1 ILE 156 HG12 -0.18 -0.04 -0.03 -0.04 1.49 1.20 1dx9B1 ILE 156 HG13 -0.13 0.09 0.04 -0.04 1.21 1.17 1dx9B1 ILE 156 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1dx9B1 ILE 156 HD13 -0.10 -0.04 -0.07 -0.04 0.88 0.63 1dx9B1 LYS 157 H 0.01 0.57 -0.09 -0.55 8.42 8.35 1dx9B1 LYS 157 HA -0.03 0.04 0.35 -0.75 4.32 3.91 1dx9B1 LYS 157 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1dx9B1 LYS 157 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1dx9B1 LYS 157 HG2 -0.02 0.00 0.03 -0.04 1.46 1.44 1dx9B1 LYS 157 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1dx9B1 LYS 157 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 1dx9B1 LYS 157 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1dx9B1 LYS 157 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1dx9B1 LYS 157 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 1dx9B1 SER 158 H 0.12 0.47 -0.23 -0.55 8.46 8.27 1dx9B1 SER 158 HA 0.12 0.02 0.30 -0.75 4.49 4.18 1dx9B1 SER 158 HB2 0.21 0.02 0.14 -0.04 3.95 4.28 1dx9B1 SER 158 HB3 0.45 0.07 0.19 -0.04 3.93 4.61 1dx9B1 TRP 159 H 0.18 0.51 -0.17 -0.55 7.97 7.95 1dx9B1 TRP 159 HA 0.11 0.04 0.34 -0.75 4.62 4.35 1dx9B1 TRP 159 HB2 -0.76 0.04 0.10 -0.04 3.23 2.56 1dx9B1 TRP 159 HB3 -0.31 0.01 0.12 -0.04 3.23 3.01 1dx9B1 TRP 159 HD1 0.15 0.02 -0.02 -0.04 7.22 7.32 1dx9B1 TRP 159 HE1 0.04 0.55 0.11 -0.04 10.20 10.86 1dx9B1 TRP 159 HE3 -0.23 0.02 -0.10 -0.04 7.59 7.24 1dx9B1 TRP 159 HZ2 0.01 0.02 0.15 -0.04 7.44 7.57 1dx9B1 TRP 159 HZ3 -0.16 -0.05 -0.16 -0.04 7.13 6.72 1dx9B1 TRP 159 HH2 0.15 -0.07 -0.34 -0.04 7.19 6.88 1dx9B1 VAL 160 H 0.01 0.72 -0.00 -0.55 8.24 8.42 1dx9B1 VAL 160 HA -0.50 -0.01 0.40 -0.75 4.13 3.26 1dx9B1 VAL 160 HB -0.24 0.11 0.10 -0.04 2.12 2.04 1dx9B1 VAL 160 HG13 -1.12 -0.01 -0.25 -0.04 0.97 -0.45 1dx9B1 VAL 160 HG23 -0.16 0.01 0.01 -0.04 0.95 0.77 1dx9B1 ALA 161 H -0.10 0.50 -0.19 -0.55 8.40 8.07 1dx9B1 ALA 161 HA -0.12 0.02 0.37 -0.75 4.34 3.86 1dx9B1 ALA 161 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 1dx9B1 GLN 162 H -0.03 0.40 -0.19 -0.55 8.47 8.10 1dx9B1 GLN 162 HA -0.02 0.02 0.55 -0.75 4.36 4.15 1dx9B1 GLN 162 HB2 0.14 0.01 0.15 -0.04 2.15 2.41 1dx9B1 GLN 162 HB3 -0.05 0.18 0.21 -0.04 2.02 2.32 1dx9B1 GLN 162 HG2 -0.04 -0.05 -0.15 -0.04 2.40 2.11 1dx9B1 GLN 162 HG3 0.07 -0.03 0.06 -0.04 2.39 2.45 1dx9B1 GLN 162 HE21 0.33 0.36 -0.07 -0.04 6.97 7.55 1dx9B1 GLN 162 HE22 0.14 -0.11 0.01 -0.04 7.69 7.68 1dx9B1 LEU 163 H -0.39 0.54 -0.09 -0.55 8.37 7.89 1dx9B1 LEU 163 HA -0.48 -0.02 0.33 -0.75 4.35 3.43 1dx9B1 LEU 163 HB2 -0.37 0.13 0.10 -0.04 1.64 1.45 1dx9B1 LEU 163 HB3 -0.51 -0.03 -0.07 -0.04 1.64 0.99 1dx9B1 LEU 163 HG -1.43 0.21 -0.01 -0.04 1.64 0.36 1dx9B1 LEU 163 HD13 -1.20 -0.03 -0.11 -0.04 0.93 -0.45 1dx9B1 LEU 163 HD23 -0.83 -0.01 -0.11 -0.04 0.89 -0.10 1dx9B1 LYS 164 H -0.15 0.53 -0.22 -0.55 8.42 8.02 1dx9B1 LYS 164 HA 0.16 0.00 0.46 -0.75 4.32 4.19 1dx9B1 LYS 164 HB2 -0.06 0.15 0.15 -0.04 1.87 2.07 1dx9B1 LYS 164 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1dx9B1 LYS 164 HG2 0.14 -0.06 0.02 -0.04 1.46 1.51 1dx9B1 LYS 164 HG3 -0.24 0.12 -0.01 -0.04 1.46 1.29 1dx9B1 LYS 164 HD2 -0.13 -0.02 -0.05 -0.04 1.69 1.44 1dx9B1 LYS 164 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 1dx9B1 LYS 164 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1dx9B1 LYS 164 HE3 -0.40 -0.04 -0.09 -0.04 2.99 2.43 1dx9B1 SER 165 H -0.05 0.35 -0.24 -0.55 8.46 7.97 1dx9B1 SER 165 HA 0.01 0.10 0.46 -0.75 4.49 4.32 1dx9B1 SER 165 HB2 -0.02 0.17 0.22 -0.04 3.95 4.29 1dx9B1 SER 165 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1dx9B1 GLU 166 H -0.09 0.30 -0.12 -0.55 8.60 8.15 1dx9B1 GLU 166 HA 0.03 0.08 0.41 -0.75 4.29 4.06 1dx9B1 GLU 166 HB2 -0.28 0.01 0.09 -0.04 2.09 1.87 1dx9B1 GLU 166 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 1dx9B1 GLU 166 HG2 0.00 -0.01 0.00 -0.04 2.34 2.30 1dx9B1 GLU 166 HG3 -0.07 0.25 0.06 -0.04 2.34 2.54 1dx9B1 PHE 167 H 0.05 0.56 -0.14 -0.55 8.34 8.25 1dx9B1 PHE 167 HA 0.12 0.12 0.69 -0.75 4.62 4.79 1dx9B1 PHE 167 HB2 -0.01 0.09 0.01 -0.04 3.15 3.19 1dx9B1 PHE 167 HB3 -0.20 -0.03 -0.06 -0.04 3.06 2.72 1dx9B1 PHE 167 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 1dx9B1 PHE 167 HE2 -0.03 -0.05 -0.23 -0.04 7.38 7.03 1dx9B1 PHE 167 HZ -0.01 0.07 -0.15 -0.04 7.32 7.19 1dx9B1 GLY 168 H 0.11 0.20 -0.42 -0.55 8.43 7.78 1dx9B1 GLY 168 HA2 0.06 0.04 0.27 -0.51 4.01 3.88 1dx9B1 GLY 168 HA3 0.07 0.04 0.42 -0.51 4.01 4.03 1dx9B1 LEU 169 H 0.07 0.73 0.10 -0.55 8.37 8.72 1dx9B1 LEU 169 HA 0.01 0.23 0.69 -0.75 4.35 4.53 1dx9B1 LEU 169 HB2 0.11 -0.07 0.09 -0.04 1.64 1.74 1dx9B1 LEU 169 HB3 0.06 -0.00 0.05 -0.04 1.64 1.71 1dx9B1 LEU 169 HG -0.03 0.11 -0.45 -0.04 1.64 1.23 1dx9B1 LEU 169 HD13 0.25 -0.01 -0.12 -0.04 0.93 1.01 1dx9B1 LEU 169 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76