============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 19 0.840 51.153 62.434 18.357 -99.200 -91.000 TYR 27 0.840 51.242 61.831 33.304 -99.200 -91.000 TYR 33 0.840 60.421 69.838 38.593 -99.200 -91.000 PHE 40 1.000 52.027 66.025 44.796 -99.200 -91.000 TRP 41 1.040 52.109 60.912 45.541 -99.200 -91.000 TRP6 41 1.020 50.561 61.232 43.776 -99.200 -91.000 HIS 48 0.900 39.409 62.538 44.330 -99.200 -91.000 PHE 51 1.000 41.604 57.648 48.302 -99.200 -91.000 TYR 54 0.840 35.078 55.116 45.158 -99.200 -91.000 PHE 60 1.000 40.813 58.904 54.934 -99.200 -91.000 TYR 62 0.840 46.941 51.437 58.938 -99.200 -91.000 TRP 73 1.040 47.184 54.943 30.951 -99.200 -91.000 TRP6 73 1.020 47.999 56.698 32.326 -99.200 -91.000 TYR 80 0.840 48.900 44.359 28.437 -99.200 -91.000 PHE 85 1.000 44.297 51.874 35.367 -99.200 -91.000 PHE 89 1.000 48.330 52.651 45.180 -99.200 -91.000 HIS 90 0.900 57.943 53.392 49.377 -99.200 -91.000 PHE 91 1.000 50.563 51.530 50.665 -99.200 -91.000 HIS 92 0.900 58.490 56.384 55.905 -99.200 -91.000 PHE 98 1.000 50.902 49.775 55.637 -99.200 -91.000 PHE 107 1.000 43.174 48.140 39.020 -99.200 -91.000 TRP 124 1.040 45.768 42.764 54.339 -99.200 -91.000 TRP6 124 1.020 43.462 43.098 54.764 -99.200 -91.000 TYR 128 0.840 43.010 47.975 58.990 -99.200 -91.000 TYR 148 0.840 35.677 37.533 53.980 -99.200 -91.000 PHE 155 1.000 45.940 48.045 54.184 -99.200 -91.000 TRP 157 1.040 40.996 48.920 44.762 -99.200 -91.000 TRP6 157 1.020 43.098 49.956 44.372 -99.200 -91.000 PHE 158 1.000 46.697 47.791 47.371 -99.200 -91.000 TRP 160 1.040 37.365 44.924 42.492 -99.200 -91.000 TRP6 160 1.020 37.994 45.456 40.256 -99.200 -91.000 PHE 169 1.000 37.427 48.766 47.977 -99.200 -91.000 HIS 171 0.900 30.397 50.766 44.169 -99.200 -91.000 PHE 179 1.000 44.246 55.593 43.628 -99.200 -91.000 TYR 184 0.840 50.465 59.435 37.482 -99.200 -91.000 PHE 186 1.000 42.965 66.117 35.474 -99.200 -91.000 TYR 190 0.840 42.183 66.419 42.813 -99.200 -91.000 TYR 191 0.840 51.173 70.180 47.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c9bB1 GLY 17 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 3c9bB1 GLY 17 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 3c9bB1 LEU 18 H 0.00 0.19 0.13 -0.55 8.37 8.15 3c9bB1 LEU 18 HA 0.01 0.09 0.49 -0.75 4.35 4.18 3c9bB1 LEU 18 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 3c9bB1 LEU 18 HB3 0.01 0.04 0.05 -0.04 1.64 1.69 3c9bB1 LEU 18 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 3c9bB1 LEU 18 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 3c9bB1 LEU 18 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 3c9bB1 ALA 19 H 0.01 0.17 -0.09 -0.55 8.40 7.94 3c9bB1 ALA 19 HA 0.01 0.09 0.50 -0.75 4.34 4.19 3c9bB1 ALA 19 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 3c9bB1 LYS 20 H 0.01 0.24 -0.32 -0.55 8.42 7.80 3c9bB1 LYS 20 HA 0.01 0.07 0.47 -0.75 4.32 4.11 3c9bB1 LYS 20 HB2 0.00 0.08 -0.00 -0.04 1.87 1.91 3c9bB1 LYS 20 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 3c9bB1 LYS 20 HG2 0.00 0.09 0.06 -0.04 1.46 1.57 3c9bB1 LYS 20 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 3c9bB1 LYS 20 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3c9bB1 LYS 20 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.48 3c9bB1 LYS 20 HE2 0.01 -0.11 -0.02 -0.04 2.99 2.83 3c9bB1 LYS 20 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 3c9bB1 CYS 21 H 0.01 0.42 -0.12 -0.55 8.50 8.26 3c9bB1 CYS 21 HA 0.00 0.04 0.56 -0.75 4.58 4.43 3c9bB1 CYS 21 HB2 0.01 0.13 0.18 -0.04 2.97 3.25 3c9bB1 CYS 21 HB3 0.00 -0.03 0.03 -0.04 2.97 2.94 3c9bB1 GLU 22 H 0.01 0.39 -0.25 -0.55 8.60 8.19 3c9bB1 GLU 22 HA 0.01 0.03 0.42 -0.75 4.29 4.00 3c9bB1 GLU 22 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 3c9bB1 GLU 22 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 3c9bB1 GLU 22 HG2 0.01 0.26 0.10 -0.04 2.34 2.67 3c9bB1 GLU 22 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 3c9bB1 GLU 23 H 0.01 0.35 -0.21 -0.55 8.60 8.20 3c9bB1 GLU 23 HA 0.01 0.05 0.56 -0.75 4.29 4.16 3c9bB1 GLU 23 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 3c9bB1 GLU 23 HB3 0.01 -0.02 0.01 -0.04 1.99 1.96 3c9bB1 GLU 23 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3c9bB1 GLU 23 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3c9bB1 GLU 24 H 0.01 0.47 -0.11 -0.55 8.60 8.42 3c9bB1 GLU 24 HA 0.01 0.01 0.53 -0.75 4.29 4.08 3c9bB1 GLU 24 HB2 0.01 0.13 0.26 -0.04 2.09 2.44 3c9bB1 GLU 24 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 3c9bB1 GLU 24 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 3c9bB1 GLU 24 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 3c9bB1 VAL 25 H 0.01 0.49 -0.17 -0.55 8.24 8.02 3c9bB1 VAL 25 HA 0.01 0.01 0.43 -0.75 4.13 3.82 3c9bB1 VAL 25 HB 0.01 0.15 0.17 -0.04 2.12 2.41 3c9bB1 VAL 25 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 3c9bB1 VAL 25 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 3c9bB1 ASP 26 H 0.01 0.41 -0.16 -0.55 8.40 8.12 3c9bB1 ASP 26 HA 0.02 0.02 0.54 -0.75 4.63 4.45 3c9bB1 ASP 26 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 3c9bB1 ASP 26 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3c9bB1 ALA 27 H 0.02 0.59 -0.07 -0.55 8.40 8.39 3c9bB1 ALA 27 HA 0.02 0.02 0.54 -0.75 4.34 4.18 3c9bB1 ALA 27 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3c9bB1 ILE 28 H 0.01 0.72 -0.05 -0.55 8.25 8.38 3c9bB1 ILE 28 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 3c9bB1 ILE 28 HB 0.00 0.10 0.19 -0.04 1.89 2.14 3c9bB1 ILE 28 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.43 3c9bB1 ILE 28 HG13 -0.00 0.02 0.06 -0.04 1.21 1.25 3c9bB1 ILE 28 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3c9bB1 ILE 28 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 3c9bB1 GLU 29 H 0.02 0.57 -0.11 -0.55 8.60 8.53 3c9bB1 GLU 29 HA 0.02 -0.01 0.42 -0.75 4.29 3.96 3c9bB1 GLU 29 HB2 0.03 0.09 0.17 -0.04 2.09 2.33 3c9bB1 GLU 29 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 3c9bB1 GLU 29 HG2 0.02 0.33 0.12 -0.04 2.34 2.76 3c9bB1 GLU 29 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 3c9bB1 ARG 30 H 0.03 0.48 -0.16 -0.55 8.46 8.26 3c9bB1 ARG 30 HA 0.04 0.01 0.58 -0.75 4.34 4.22 3c9bB1 ARG 30 HB2 0.04 0.02 0.16 -0.04 1.90 2.08 3c9bB1 ARG 30 HB3 0.04 0.11 0.18 -0.04 1.80 2.09 3c9bB1 ARG 30 HG2 0.05 -0.02 -0.14 -0.04 1.67 1.52 3c9bB1 ARG 30 HG3 0.06 -0.07 0.08 -0.04 1.67 1.70 3c9bB1 ARG 30 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 3c9bB1 ARG 30 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 3c9bB1 GLU 31 H 0.03 0.56 -0.02 -0.55 8.60 8.62 3c9bB1 GLU 31 HA 0.05 0.02 0.44 -0.75 4.29 4.04 3c9bB1 GLU 31 HB2 0.02 0.10 0.15 -0.04 2.09 2.31 3c9bB1 GLU 31 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 3c9bB1 GLU 31 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.21 3c9bB1 GLU 31 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 3c9bB1 VAL 32 H 0.02 0.54 -0.17 -0.55 8.24 8.08 3c9bB1 VAL 32 HA 0.06 0.05 0.58 -0.75 4.13 4.07 3c9bB1 VAL 32 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 3c9bB1 VAL 32 HG13 -0.04 0.03 0.03 -0.04 0.97 0.96 3c9bB1 VAL 32 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 3c9bB1 GLU 33 H 0.04 0.53 -0.02 -0.55 8.60 8.61 3c9bB1 GLU 33 HA 0.00 0.01 0.51 -0.75 4.29 4.06 3c9bB1 GLU 33 HB2 0.04 0.08 0.22 -0.04 2.09 2.38 3c9bB1 GLU 33 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 3c9bB1 GLU 33 HG2 0.03 0.19 0.21 -0.04 2.34 2.72 3c9bB1 GLU 33 HG3 0.04 -0.08 0.04 -0.04 2.34 2.29 3c9bB1 LEU 34 H 0.06 0.71 -0.14 -0.55 8.37 8.45 3c9bB1 LEU 34 HA 0.04 0.01 0.42 -0.75 4.35 4.06 3c9bB1 LEU 34 HB2 0.06 0.26 0.13 -0.04 1.64 2.05 3c9bB1 LEU 34 HB3 0.08 0.03 -0.03 -0.04 1.64 1.68 3c9bB1 LEU 34 HG 0.06 -0.02 -0.04 -0.04 1.64 1.59 3c9bB1 LEU 34 HD13 0.07 0.04 -0.14 -0.04 0.93 0.86 3c9bB1 LEU 34 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.83 3c9bB1 TYR 35 H 0.16 0.38 -0.20 -0.55 8.29 8.09 3c9bB1 TYR 35 HA -0.01 -0.00 0.47 -0.75 4.56 4.27 3c9bB1 TYR 35 HB2 -0.00 0.12 0.20 -0.04 3.06 3.33 3c9bB1 TYR 35 HB3 -0.01 0.11 0.25 -0.04 2.98 3.28 3c9bB1 TYR 35 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 3c9bB1 TYR 35 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 3c9bB1 ARG 36 H 0.07 0.57 -0.14 -0.55 8.46 8.42 3c9bB1 ARG 36 HA -0.11 -0.02 0.45 -0.75 4.34 3.91 3c9bB1 ARG 36 HB2 0.01 -0.01 0.15 -0.04 1.90 2.00 3c9bB1 ARG 36 HB3 -0.07 0.16 0.19 -0.04 1.80 2.04 3c9bB1 ARG 36 HG2 -0.14 0.02 -0.11 -0.04 1.67 1.39 3c9bB1 ARG 36 HG3 -0.07 -0.06 0.04 -0.04 1.67 1.54 3c9bB1 ARG 36 HD2 -0.14 0.05 0.02 -0.04 3.22 3.10 3c9bB1 ARG 36 HD3 -0.15 -0.01 -0.02 -0.04 3.22 3.00 3c9bB1 LEU 37 H -0.07 0.45 -0.11 -0.55 8.37 8.10 3c9bB1 LEU 37 HA -0.15 0.01 0.38 -0.75 4.35 3.83 3c9bB1 LEU 37 HB2 -0.01 0.06 0.17 -0.04 1.64 1.81 3c9bB1 LEU 37 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 3c9bB1 LEU 37 HG -0.15 0.24 0.12 -0.04 1.64 1.80 3c9bB1 LEU 37 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 3c9bB1 LEU 37 HD23 -0.59 -0.02 0.05 -0.04 0.89 0.29 3c9bB1 ASN 38 H -0.05 0.51 -0.11 -0.55 8.53 8.34 3c9bB1 ASN 38 HA -0.01 0.00 0.52 -0.75 4.76 4.52 3c9bB1 ASN 38 HB2 -0.07 0.13 0.16 -0.04 2.88 3.05 3c9bB1 ASN 38 HB3 -0.06 -0.08 -0.00 -0.04 2.79 2.60 3c9bB1 ASN 38 HD21 0.04 -0.05 -0.00 -0.04 7.03 6.97 3c9bB1 ASN 38 HD22 0.03 0.07 -0.04 -0.04 7.74 7.76 3c9bB1 LYS 39 H -0.19 0.35 -0.34 -0.55 8.42 7.69 3c9bB1 LYS 39 HA -0.14 0.01 0.45 -0.75 4.32 3.88 3c9bB1 LYS 39 HB2 -0.24 0.14 0.21 -0.04 1.87 1.95 3c9bB1 LYS 39 HB3 -0.19 -0.13 0.15 -0.04 1.79 1.58 3c9bB1 LYS 39 HG2 -0.47 0.01 0.02 -0.04 1.46 0.98 3c9bB1 LYS 39 HG3 -0.79 -0.02 0.02 -0.04 1.46 0.63 3c9bB1 LYS 39 HD2 -0.19 -0.02 0.04 -0.04 1.69 1.48 3c9bB1 LYS 39 HD3 -0.34 -0.05 0.00 -0.04 1.68 1.25 3c9bB1 LYS 39 HE2 -0.26 -0.03 0.01 -0.04 2.99 2.66 3c9bB1 LYS 39 HE3 -0.19 0.02 0.03 -0.04 2.99 2.81 3c9bB1 LYS 41 HA 0.22 -0.10 0.38 -0.75 4.32 4.07 3c9bB1 LYS 41 HB2 0.07 0.24 0.20 -0.04 1.87 2.34 3c9bB1 LYS 41 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 3c9bB1 LYS 41 HG2 0.10 -0.10 -0.09 -0.04 1.46 1.33 3c9bB1 LYS 41 HG3 0.15 -0.04 0.07 -0.04 1.46 1.60 3c9bB1 LYS 41 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 3c9bB1 LYS 41 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 3c9bB1 LYS 41 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 3c9bB1 LYS 41 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 3c9bB1 PRO 42 HA 0.03 0.01 0.55 -0.51 4.44 4.52 3c9bB1 PRO 42 HB2 -0.02 0.03 0.08 -0.04 2.28 2.33 3c9bB1 PRO 42 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 3c9bB1 PRO 42 HG2 -0.03 0.04 0.09 -0.04 2.03 2.10 3c9bB1 PRO 42 HG3 -0.00 -0.03 0.09 -0.04 2.03 2.04 3c9bB1 PRO 42 HD2 -0.04 0.34 -0.57 -0.04 3.68 3.38 3c9bB1 PRO 42 HD3 -0.00 0.26 -0.02 -0.04 3.65 3.85 3c9bB1 VAL 43 H -0.06 0.42 0.07 -0.55 8.24 8.12 3c9bB1 VAL 43 HA -0.03 0.03 0.52 -0.75 4.13 3.90 3c9bB1 VAL 43 HB -0.23 0.09 0.03 -0.04 2.12 1.96 3c9bB1 VAL 43 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 3c9bB1 VAL 43 HG23 -0.09 0.04 0.09 -0.04 0.95 0.95 3c9bB1 TYR 44 H -0.00 0.26 -0.15 -0.55 8.29 7.84 3c9bB1 TYR 44 HA 0.03 0.02 0.53 -0.75 4.56 4.39 3c9bB1 TYR 44 HB2 0.15 0.18 0.16 -0.04 3.06 3.50 3c9bB1 TYR 44 HB3 0.24 -0.01 0.02 -0.04 2.98 3.19 3c9bB1 TYR 44 HD2 0.08 0.01 0.07 -0.04 7.15 7.27 3c9bB1 TYR 44 HE2 -0.09 0.04 0.03 -0.04 6.85 6.79 3c9bB1 GLU 45 H 0.14 0.48 -0.17 -0.55 8.60 8.50 3c9bB1 GLU 45 HA 0.09 0.03 0.51 -0.75 4.29 4.16 3c9bB1 GLU 45 HB2 0.05 0.12 0.23 -0.04 2.09 2.44 3c9bB1 GLU 45 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3c9bB1 GLU 45 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 3c9bB1 GLU 45 HG3 0.11 0.07 0.05 -0.04 2.34 2.53 3c9bB1 LYS 46 H 0.03 0.52 -0.06 -0.55 8.42 8.35 3c9bB1 LYS 46 HA -0.10 0.02 0.51 -0.75 4.32 4.00 3c9bB1 LYS 46 HB2 0.03 0.13 0.24 -0.04 1.87 2.22 3c9bB1 LYS 46 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 3c9bB1 LYS 46 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3c9bB1 LYS 46 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.39 3c9bB1 LYS 46 HD2 0.00 0.57 0.21 -0.04 1.69 2.43 3c9bB1 LYS 46 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 3c9bB1 LYS 46 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 3c9bB1 LYS 46 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 3c9bB1 ARG 47 H 0.07 0.60 -0.08 -0.55 8.46 8.50 3c9bB1 ARG 47 HA 0.19 -0.02 0.42 -0.75 4.34 4.17 3c9bB1 ARG 47 HB2 0.07 0.12 0.18 -0.04 1.90 2.24 3c9bB1 ARG 47 HB3 0.12 0.09 0.20 -0.04 1.80 2.17 3c9bB1 ARG 47 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.56 3c9bB1 ARG 47 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 3c9bB1 ARG 47 HD2 0.03 -0.10 0.02 -0.04 3.22 3.13 3c9bB1 ARG 47 HD3 0.09 0.03 0.03 -0.04 3.22 3.33 3c9bB1 ASP 48 H 0.07 0.69 -0.11 -0.55 8.40 8.50 3c9bB1 ASP 48 HA -0.03 -0.02 0.48 -0.75 4.63 4.31 3c9bB1 ASP 48 HB2 0.08 0.10 0.14 -0.04 2.71 3.00 3c9bB1 ASP 48 HB3 0.10 -0.06 0.09 -0.04 2.70 2.79 3c9bB1 ALA 49 H -0.06 0.40 -0.32 -0.55 8.40 7.88 3c9bB1 ALA 49 HA -0.09 0.02 0.55 -0.75 4.34 4.07 3c9bB1 ALA 49 HB3 -0.22 0.06 0.15 -0.04 1.41 1.35 3c9bB1 TYR 50 H -0.16 0.44 -0.06 -0.55 8.29 7.95 3c9bB1 TYR 50 HA -0.08 0.03 0.55 -0.75 4.56 4.31 3c9bB1 TYR 50 HB2 -0.12 0.18 0.20 -0.04 3.06 3.28 3c9bB1 TYR 50 HB3 -0.11 -0.06 0.03 -0.04 2.98 2.79 3c9bB1 TYR 50 HD2 -0.05 0.01 0.02 -0.04 7.15 7.08 3c9bB1 TYR 50 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 3c9bB1 ILE 51 H -0.13 0.50 -0.04 -0.55 8.25 8.03 3c9bB1 ILE 51 HA -0.62 -0.05 0.44 -0.75 4.18 3.20 3c9bB1 ILE 51 HB -0.25 0.12 0.23 -0.04 1.89 1.95 3c9bB1 ILE 51 HG12 -1.63 -0.10 0.04 -0.04 1.49 -0.24 3c9bB1 ILE 51 HG13 -0.43 0.14 0.10 -0.04 1.21 0.98 3c9bB1 ILE 51 HG23 -0.91 -0.01 -0.05 -0.04 0.93 -0.08 3c9bB1 ILE 51 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.45 3c9bB1 ASP 52 H -0.09 0.42 -0.34 -0.55 8.40 7.84 3c9bB1 ASP 52 HA -0.01 0.08 0.45 -0.75 4.63 4.40 3c9bB1 ASP 52 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 3c9bB1 ASP 52 HB3 -0.01 -0.09 0.14 -0.04 2.70 2.70 3c9bB1 GLU 53 H -0.06 0.40 -0.53 -0.55 8.60 7.85 3c9bB1 GLU 53 HA -0.01 0.10 0.83 -0.75 4.29 4.46 3c9bB1 GLU 53 HB2 0.01 0.18 0.14 -0.04 2.09 2.37 3c9bB1 GLU 53 HB3 0.01 -0.12 0.11 -0.04 1.99 1.95 3c9bB1 GLU 53 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 3c9bB1 GLU 53 HG3 -0.03 0.08 -0.05 -0.04 2.34 2.30 3c9bB1 ILE 54 H -0.11 0.39 -0.07 -0.55 8.25 7.91 3c9bB1 ILE 54 HA -0.01 0.06 0.90 -0.75 4.18 4.37 3c9bB1 ILE 54 HB -0.17 0.06 0.16 -0.04 1.89 1.90 3c9bB1 ILE 54 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.34 3c9bB1 ILE 54 HG13 -0.10 0.11 -0.04 -0.04 1.21 1.15 3c9bB1 ILE 54 HG23 -0.14 -0.05 -0.08 -0.04 0.93 0.62 3c9bB1 ILE 54 HD13 -0.22 -0.02 -0.04 -0.04 0.88 0.55 3c9bB1 ALA 55 H 0.04 0.10 0.16 -0.55 8.40 8.15 3c9bB1 ALA 55 HA 0.04 0.14 0.18 -0.75 4.34 3.95 3c9bB1 ALA 55 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 3c9bB1 GLU 56 H 0.11 0.10 0.04 -0.55 8.60 8.31 3c9bB1 GLU 56 HA 0.13 0.27 0.68 -0.75 4.29 4.61 3c9bB1 GLU 56 HB2 0.12 0.01 0.11 -0.04 2.09 2.28 3c9bB1 GLU 56 HB3 0.11 -0.05 0.20 -0.04 1.99 2.21 3c9bB1 GLU 56 HG2 0.08 0.09 -0.01 -0.04 2.34 2.47 3c9bB1 GLU 56 HG3 0.07 -0.06 -0.03 -0.04 2.34 2.29 3c9bB1 PHE 57 H 0.14 0.49 -0.62 -0.55 8.34 7.80 3c9bB1 PHE 57 HA -0.15 -0.02 0.14 -0.75 4.62 3.83 3c9bB1 PHE 57 HB2 -0.38 0.07 0.05 -0.04 3.15 2.85 3c9bB1 PHE 57 HB3 -0.40 0.08 0.13 -0.04 3.06 2.83 3c9bB1 PHE 57 HD2 -1.51 -0.01 -0.11 -0.04 7.28 5.61 3c9bB1 PHE 57 HE2 -1.09 -0.01 -0.07 -0.04 7.38 6.17 3c9bB1 PHE 57 HZ -0.35 -0.11 -0.26 -0.04 7.32 6.55 3c9bB1 TRP 58 H 0.29 0.26 -0.06 -0.55 7.97 7.91 3c9bB1 TRP 58 HA 0.08 0.00 0.34 -0.75 4.62 4.29 3c9bB1 TRP 58 HB2 0.14 0.29 -0.04 -0.04 3.23 3.58 3c9bB1 TRP 58 HB3 0.11 -0.02 -0.10 -0.04 3.23 3.18 3c9bB1 TRP 58 HD1 0.13 0.23 -0.44 -0.04 7.22 7.09 3c9bB1 TRP 58 HE1 0.03 0.09 0.02 -0.04 10.20 10.30 3c9bB1 TRP 58 HE3 0.09 -0.04 -0.03 -0.04 7.59 7.57 3c9bB1 TRP 58 HZ2 0.10 0.10 0.08 -0.04 7.44 7.69 3c9bB1 TRP 58 HZ3 0.14 0.06 -0.11 -0.04 7.13 7.18 3c9bB1 TRP 58 HH2 0.16 0.06 0.04 -0.04 7.19 7.41 3c9bB1 LYS 59 H 0.26 0.17 -0.17 -0.55 8.42 8.12 3c9bB1 LYS 59 HA 0.19 0.05 0.47 -0.75 4.32 4.28 3c9bB1 LYS 59 HB2 0.17 0.24 0.18 -0.04 1.87 2.42 3c9bB1 LYS 59 HB3 0.14 0.06 0.18 -0.04 1.79 2.12 3c9bB1 LYS 59 HG2 0.10 -0.04 -0.22 -0.04 1.46 1.26 3c9bB1 LYS 59 HG3 0.13 -0.04 0.09 -0.04 1.46 1.59 3c9bB1 LYS 59 HD2 0.10 0.01 0.05 -0.04 1.69 1.81 3c9bB1 LYS 59 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 3c9bB1 LYS 59 HE2 0.09 0.02 0.02 -0.04 2.99 3.07 3c9bB1 LYS 59 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.99 3c9bB1 ILE 60 H 0.09 0.74 -0.08 -0.55 8.25 8.44 3c9bB1 ILE 60 HA 0.02 0.00 0.36 -0.75 4.18 3.81 3c9bB1 ILE 60 HB 0.12 0.15 0.09 -0.04 1.89 2.21 3c9bB1 ILE 60 HG12 0.13 0.19 0.00 -0.04 1.49 1.76 3c9bB1 ILE 60 HG13 0.10 -0.06 -0.06 -0.04 1.21 1.15 3c9bB1 ILE 60 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.54 3c9bB1 ILE 60 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 3c9bB1 VAL 61 H -0.06 0.50 -0.13 -0.55 8.24 8.00 3c9bB1 VAL 61 HA -0.05 0.02 0.29 -0.75 4.13 3.63 3c9bB1 VAL 61 HB 0.01 0.08 0.13 -0.04 2.12 2.30 3c9bB1 VAL 61 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 3c9bB1 VAL 61 HG23 -0.72 0.06 -0.00 -0.04 0.95 0.25 3c9bB1 LEU 62 H 0.08 0.59 -0.15 -0.55 8.37 8.34 3c9bB1 LEU 62 HA -0.15 -0.01 0.49 -0.75 4.35 3.92 3c9bB1 LEU 62 HB2 0.11 0.15 0.04 -0.04 1.64 1.91 3c9bB1 LEU 62 HB3 -0.15 -0.08 0.01 -0.04 1.64 1.38 3c9bB1 LEU 62 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 3c9bB1 LEU 62 HD13 0.09 0.00 -0.09 -0.04 0.93 0.90 3c9bB1 LEU 62 HD23 -0.86 -0.03 -0.05 -0.04 0.89 -0.09 3c9bB1 SER 63 H 0.09 0.39 -0.23 -0.55 8.46 8.15 3c9bB1 SER 63 HA 0.12 0.06 0.71 -0.75 4.49 4.63 3c9bB1 SER 63 HB2 0.02 0.12 0.10 -0.04 3.95 4.15 3c9bB1 SER 63 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 3c9bB1 GLN 64 H 0.02 0.31 -0.23 -0.55 8.47 8.02 3c9bB1 GLN 64 HA 0.01 0.05 0.40 -0.75 4.36 4.07 3c9bB1 GLN 64 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 3c9bB1 GLN 64 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 3c9bB1 GLN 64 HG2 0.10 0.25 0.08 -0.04 2.40 2.79 3c9bB1 GLN 64 HG3 0.22 -0.12 -0.16 -0.04 2.39 2.29 3c9bB1 GLN 64 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 3c9bB1 GLN 64 HE22 0.07 -0.09 -0.01 -0.04 7.69 7.62 3c9bB1 HIS 65 H 0.04 0.21 -0.32 -0.55 8.41 7.79 3c9bB1 HIS 65 HA -0.19 -0.02 0.32 -0.75 4.63 3.98 3c9bB1 HIS 65 HB2 -0.45 0.20 0.12 -0.04 3.26 3.09 3c9bB1 HIS 65 HB3 -0.06 0.01 0.05 -0.04 3.20 3.16 3c9bB1 HIS 65 HD2 -0.97 0.09 -0.05 -0.04 6.97 5.99 3c9bB1 HIS 65 HE1 0.05 0.05 0.00 -0.04 7.75 7.80 3c9bB1 VAL 66 H -0.41 0.09 0.18 -0.55 8.24 7.55 3c9bB1 VAL 66 HA -0.02 0.18 0.31 -0.75 4.13 3.86 3c9bB1 VAL 66 HB -0.04 0.01 0.02 -0.04 2.12 2.07 3c9bB1 VAL 66 HG13 -0.03 0.03 0.07 -0.04 0.97 1.00 3c9bB1 VAL 66 HG23 -0.20 -0.02 0.11 -0.04 0.95 0.79 3c9bB1 SER 67 H -0.05 0.03 -0.07 -0.55 8.46 7.82 3c9bB1 SER 67 HA 0.09 0.16 0.24 -0.75 4.49 4.22 3c9bB1 SER 67 HB2 0.15 -0.02 0.04 -0.04 3.95 4.09 3c9bB1 SER 67 HB3 0.44 0.01 -0.02 -0.04 3.93 4.32 3c9bB1 PHE 68 H 0.80 0.08 -0.24 -0.55 8.34 8.43 3c9bB1 PHE 68 HA 0.05 0.02 0.20 -0.75 4.62 4.14 3c9bB1 PHE 68 HB2 -0.48 -0.07 0.05 -0.04 3.15 2.61 3c9bB1 PHE 68 HB3 0.02 0.18 0.05 -0.04 3.06 3.27 3c9bB1 PHE 68 HD2 -0.22 0.14 -0.03 -0.04 7.28 7.13 3c9bB1 PHE 68 HE2 -0.10 -0.00 -0.08 -0.04 7.38 7.15 3c9bB1 PHE 68 HZ -0.08 -0.04 -0.07 -0.04 7.32 7.09 3c9bB1 ALA 69 H 0.21 0.29 -0.24 -0.55 8.40 8.12 3c9bB1 ALA 69 HA -0.06 0.01 0.30 -0.75 4.34 3.84 3c9bB1 ALA 69 HB3 0.27 0.04 0.03 -0.04 1.41 1.71 3c9bB1 ASN 70 H -0.02 0.31 -0.40 -0.55 8.53 7.88 3c9bB1 ASN 70 HA -0.09 0.05 0.39 -0.75 4.76 4.36 3c9bB1 ASN 70 HB2 -0.29 0.12 0.06 -0.04 2.88 2.73 3c9bB1 ASN 70 HB3 -0.23 -0.06 0.03 -0.04 2.79 2.50 3c9bB1 ASN 70 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 3c9bB1 ASN 70 HD22 -0.11 -0.04 0.02 -0.04 7.74 7.56 3c9bB1 TYR 71 H -0.08 0.34 -0.22 -0.55 8.29 7.79 3c9bB1 TYR 71 HA -0.13 0.05 0.42 -0.75 4.56 4.16 3c9bB1 TYR 71 HB2 -0.33 0.12 0.12 -0.04 3.06 2.94 3c9bB1 TYR 71 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 3c9bB1 TYR 71 HD2 -0.07 0.12 -0.02 -0.04 7.15 7.14 3c9bB1 TYR 71 HE2 0.00 -0.08 -0.08 -0.04 6.85 6.65 3c9bB1 ILE 72 H -0.26 0.19 -0.19 -0.55 8.25 7.44 3c9bB1 ILE 72 HA 0.00 0.29 0.77 -0.75 4.18 4.49 3c9bB1 ILE 72 HB -0.29 -0.23 0.15 -0.04 1.89 1.48 3c9bB1 ILE 72 HG12 -0.88 0.11 -0.02 -0.04 1.49 0.66 3c9bB1 ILE 72 HG13 -0.62 0.10 -0.19 -0.04 1.21 0.46 3c9bB1 ILE 72 HG23 -0.34 0.00 -0.11 -0.04 0.93 0.44 3c9bB1 ILE 72 HD13 -0.74 -0.04 -0.11 -0.04 0.88 -0.05 3c9bB1 ARG 73 H -0.08 -0.04 0.22 -0.55 8.46 8.01 3c9bB1 ARG 73 HA -0.02 0.27 0.72 -0.75 4.34 4.55 3c9bB1 ARG 73 HB2 0.02 -0.11 0.13 -0.04 1.90 1.90 3c9bB1 ARG 73 HB3 0.03 -0.17 0.07 -0.04 1.80 1.68 3c9bB1 ARG 73 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 3c9bB1 ARG 73 HG3 0.00 0.27 -0.15 -0.04 1.67 1.75 3c9bB1 ARG 73 HD2 0.00 0.31 -0.14 -0.04 3.22 3.34 3c9bB1 ARG 73 HD3 -0.02 -0.18 -0.04 -0.04 3.22 2.94 3c9bB1 ALA 74 H 0.06 0.22 0.18 -0.55 8.40 8.31 3c9bB1 ALA 74 HA 0.36 0.16 0.36 -0.75 4.34 4.46 3c9bB1 ALA 74 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 3c9bB1 SER 75 H 0.12 0.12 -0.13 -0.55 8.46 8.02 3c9bB1 SER 75 HA 0.14 0.14 0.59 -0.75 4.49 4.60 3c9bB1 SER 75 HB2 0.39 0.01 0.03 -0.04 3.95 4.33 3c9bB1 SER 75 HB3 0.17 0.05 0.06 -0.04 3.93 4.17 3c9bB1 ASP 76 H 0.08 0.37 -0.44 -0.55 8.40 7.87 3c9bB1 ASP 76 HA 0.31 0.04 0.55 -0.75 4.63 4.79 3c9bB1 ASP 76 HB2 -0.26 0.40 0.11 -0.04 2.71 2.92 3c9bB1 ASP 76 HB3 -0.18 -0.05 0.08 -0.04 2.70 2.52 3c9bB1 PHE 77 H 0.10 0.38 -0.37 -0.55 8.34 7.90 3c9bB1 PHE 77 HA 0.06 0.03 0.22 -0.75 4.62 4.18 3c9bB1 PHE 77 HB2 0.01 0.21 0.15 -0.04 3.15 3.47 3c9bB1 PHE 77 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 3c9bB1 PHE 77 HD2 0.06 0.01 0.04 -0.04 7.28 7.36 3c9bB1 PHE 77 HE2 0.09 0.07 -0.08 -0.04 7.38 7.41 3c9bB1 PHE 77 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 3c9bB1 LYS 78 H -0.06 0.21 -0.22 -0.55 8.42 7.79 3c9bB1 LYS 78 HA -0.03 0.10 0.44 -0.75 4.32 4.08 3c9bB1 LYS 78 HB2 -0.22 0.01 0.05 -0.04 1.87 1.67 3c9bB1 LYS 78 HB3 -0.16 0.01 0.08 -0.04 1.79 1.68 3c9bB1 LYS 78 HG2 -0.84 0.16 0.02 -0.04 1.46 0.76 3c9bB1 LYS 78 HG3 -1.65 -0.02 -0.19 -0.04 1.46 -0.45 3c9bB1 LYS 78 HD2 -0.43 -0.06 -0.03 -0.04 1.69 1.13 3c9bB1 LYS 78 HD3 -0.22 -0.00 -0.02 -0.04 1.68 1.40 3c9bB1 LYS 78 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 3c9bB1 LYS 78 HE3 -0.10 -0.00 0.05 -0.04 2.99 2.89 3c9bB1 TYR 79 H -0.28 0.28 -0.38 -0.55 8.29 7.36 3c9bB1 TYR 79 HA -0.01 0.10 0.57 -0.75 4.56 4.47 3c9bB1 TYR 79 HB2 -0.26 0.09 0.09 -0.04 3.06 2.94 3c9bB1 TYR 79 HB3 -0.83 -0.01 0.03 -0.04 2.98 2.12 3c9bB1 TYR 79 HD2 -0.26 -0.01 0.01 -0.04 7.15 6.86 3c9bB1 TYR 79 HE2 -0.30 -0.00 -0.07 -0.04 6.85 6.44 3c9bB1 ILE 80 H 0.11 0.51 0.06 -0.55 8.25 8.38 3c9bB1 ILE 80 HA 0.32 0.07 0.55 -0.75 4.18 4.36 3c9bB1 ILE 80 HB 0.16 0.05 -0.00 -0.04 1.89 2.06 3c9bB1 ILE 80 HG12 0.11 -0.01 -0.03 -0.04 1.49 1.52 3c9bB1 ILE 80 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 3c9bB1 ILE 80 HG23 0.26 0.01 -0.06 -0.04 0.93 1.10 3c9bB1 ILE 80 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.68 3c9bB1 ASP 81 H 0.18 0.47 -0.30 -0.55 8.40 8.21 3c9bB1 ASP 81 HA 0.20 0.04 0.51 -0.75 4.63 4.62 3c9bB1 ASP 81 HB2 0.12 0.12 0.07 -0.04 2.71 2.98 3c9bB1 ASP 81 HB3 0.12 -0.05 -0.02 -0.04 2.70 2.72 3c9bB1 THR 82 H 0.28 0.27 -0.62 -0.55 8.28 7.66 3c9bB1 THR 82 HA 0.24 0.17 0.59 -0.75 4.39 4.63 3c9bB1 THR 82 HB 0.37 -0.14 0.16 -0.04 4.32 4.67 3c9bB1 THR 82 HG23 0.29 0.04 -0.07 -0.04 1.22 1.43 3c9bB1 ILE 83 H 0.23 0.34 -0.36 -0.55 8.25 7.92 3c9bB1 ILE 83 HA -0.03 0.20 0.74 -0.75 4.18 4.33 3c9bB1 ILE 83 HB 0.14 0.11 0.10 -0.04 1.89 2.20 3c9bB1 ILE 83 HG12 -0.73 -0.01 -0.01 -0.04 1.49 0.69 3c9bB1 ILE 83 HG13 0.10 -0.02 0.12 -0.04 1.21 1.37 3c9bB1 ILE 83 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 3c9bB1 ILE 83 HD13 0.10 -0.01 0.00 -0.04 0.88 0.94 3c9bB1 ASP 84 H 0.16 0.37 0.41 -0.55 8.40 8.79 3c9bB1 ASP 84 HA 0.33 0.15 0.96 -0.75 4.63 5.32 3c9bB1 ASP 84 HB2 0.19 0.05 0.19 -0.04 2.71 3.09 3c9bB1 ASP 84 HB3 0.20 0.04 0.04 -0.04 2.70 2.93 3c9bB1 LYS 85 H 0.02 0.22 0.21 -0.55 8.42 8.31 3c9bB1 LYS 85 HA 0.12 0.15 0.59 -0.75 4.32 4.42 3c9bB1 LYS 85 HB2 0.07 0.09 -0.16 -0.04 1.87 1.82 3c9bB1 LYS 85 HB3 0.01 -0.14 0.03 -0.04 1.79 1.65 3c9bB1 LYS 85 HG2 -0.06 0.04 -0.19 -0.04 1.46 1.20 3c9bB1 LYS 85 HG3 0.08 0.08 0.03 -0.04 1.46 1.61 3c9bB1 LYS 85 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.55 3c9bB1 LYS 85 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.49 3c9bB1 LYS 85 HE2 -0.10 -0.04 -0.38 -0.04 2.99 2.43 3c9bB1 LYS 85 HE3 -0.08 0.01 -0.22 -0.04 2.99 2.65 3c9bB1 ILE 86 H -0.74 0.26 0.14 -0.55 8.25 7.37 3c9bB1 ILE 86 HA -0.72 0.41 0.78 -0.75 4.18 3.89 3c9bB1 ILE 86 HB -2.02 -0.02 0.06 -0.04 1.89 -0.14 3c9bB1 ILE 86 HG12 -0.77 0.07 0.05 -0.04 1.49 0.80 3c9bB1 ILE 86 HG13 -1.24 -0.12 -0.45 -0.04 1.21 -0.64 3c9bB1 ILE 86 HG23 -0.77 -0.01 -0.14 -0.04 0.93 -0.03 3c9bB1 ILE 86 HD13 -0.45 -0.00 -0.08 -0.04 0.88 0.30 3c9bB1 LYS 87 H -0.55 0.51 0.21 -0.55 8.42 8.03 3c9bB1 LYS 87 HA -0.32 0.16 0.87 -0.75 4.32 4.27 3c9bB1 LYS 87 HB2 -0.19 -0.03 -0.13 -0.04 1.87 1.47 3c9bB1 LYS 87 HB3 -0.24 -0.05 0.04 -0.04 1.79 1.50 3c9bB1 LYS 87 HG2 -0.02 0.07 0.00 -0.04 1.46 1.47 3c9bB1 LYS 87 HG3 -0.06 -0.03 -0.09 -0.04 1.46 1.24 3c9bB1 LYS 87 HD2 -0.15 -0.05 -0.24 -0.04 1.69 1.20 3c9bB1 LYS 87 HD3 -0.10 0.11 -0.05 -0.04 1.68 1.59 3c9bB1 LYS 87 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3c9bB1 LYS 87 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.79 3c9bB1 VAL 88 H -1.62 0.19 0.13 -0.55 8.24 6.39 3c9bB1 VAL 88 HA -0.60 0.37 1.12 -0.75 4.13 4.27 3c9bB1 VAL 88 HB -1.36 -0.00 0.08 -0.04 2.12 0.80 3c9bB1 VAL 88 HG13 -1.42 0.01 -0.11 -0.04 0.97 -0.59 3c9bB1 VAL 88 HG23 -0.58 -0.01 -0.15 -0.04 0.95 0.16 3c9bB1 GLU 89 H -0.47 0.56 0.35 -0.55 8.60 8.49 3c9bB1 GLU 89 HA -0.05 0.17 0.85 -0.75 4.29 4.50 3c9bB1 GLU 89 HB2 -0.16 -0.05 0.04 -0.04 2.09 1.87 3c9bB1 GLU 89 HB3 -0.05 0.03 -0.05 -0.04 1.99 1.89 3c9bB1 GLU 89 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.32 3c9bB1 GLU 89 HG3 -0.17 -0.03 -0.54 -0.04 2.34 1.57 3c9bB1 TRP 90 H 0.40 0.22 0.16 -0.55 7.97 8.20 3c9bB1 TRP 90 HA 0.07 0.25 1.00 -0.75 4.62 5.19 3c9bB1 TRP 90 HB2 0.05 0.00 0.18 -0.04 3.23 3.42 3c9bB1 TRP 90 HB3 0.06 -0.01 0.07 -0.04 3.23 3.30 3c9bB1 TRP 90 HD1 0.10 0.17 -0.07 -0.04 7.22 7.38 3c9bB1 TRP 90 HE1 -0.08 -0.01 -0.07 -0.04 10.20 9.99 3c9bB1 TRP 90 HE3 0.03 -0.04 -0.01 -0.04 7.59 7.53 3c9bB1 TRP 90 HZ2 -0.16 0.22 0.05 -0.04 7.44 7.51 3c9bB1 TRP 90 HZ3 -0.08 0.04 -0.04 -0.04 7.13 7.01 3c9bB1 TRP 90 HH2 0.01 0.01 -0.03 -0.04 7.19 7.13 3c9bB1 LEU 91 H 0.05 0.65 0.23 -0.55 8.37 8.76 3c9bB1 LEU 91 HA -0.10 0.04 0.23 -0.75 4.35 3.77 3c9bB1 LEU 91 HB2 -0.43 0.05 -0.04 -0.04 1.64 1.18 3c9bB1 LEU 91 HB3 -1.11 0.00 0.01 -0.04 1.64 0.51 3c9bB1 LEU 91 HG -0.24 0.02 -0.21 -0.04 1.64 1.17 3c9bB1 LEU 91 HD13 -0.55 0.00 -0.14 -0.04 0.93 0.20 3c9bB1 LEU 91 HD23 -0.23 -0.01 -0.15 -0.04 0.89 0.46 3c9bB1 ALA 92 H 0.18 0.19 -0.13 -0.55 8.40 8.09 3c9bB1 ALA 92 HA 0.21 0.38 0.41 -0.75 4.34 4.59 3c9bB1 ALA 92 HB3 0.16 0.01 -0.13 -0.04 1.41 1.41 3c9bB1 LEU 93 H 0.15 0.26 -0.45 -0.55 8.37 7.78 3c9bB1 LEU 93 HA 0.09 0.08 0.55 -0.75 4.35 4.31 3c9bB1 LEU 93 HB2 0.11 0.17 0.08 -0.04 1.64 1.96 3c9bB1 LEU 93 HB3 0.08 -0.03 0.01 -0.04 1.64 1.65 3c9bB1 LEU 93 HG 0.13 -0.06 -0.02 -0.04 1.64 1.65 3c9bB1 LEU 93 HD13 0.12 0.02 -0.04 -0.04 0.93 0.99 3c9bB1 LEU 93 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 3c9bB1 GLU 94 H 0.09 0.44 -0.22 -0.55 8.60 8.37 3c9bB1 GLU 94 HA 0.07 0.05 0.59 -0.75 4.29 4.25 3c9bB1 GLU 94 HB2 0.07 0.22 0.19 -0.04 2.09 2.53 3c9bB1 GLU 94 HB3 0.13 -0.07 0.00 -0.04 1.99 2.00 3c9bB1 GLU 94 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 3c9bB1 GLU 94 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.24 3c9bB1 SER 95 H 0.19 0.37 -0.12 -0.55 8.46 8.36 3c9bB1 SER 95 HA 0.09 0.02 0.62 -0.75 4.49 4.46 3c9bB1 SER 95 HB2 0.11 0.10 -0.25 -0.04 3.95 3.87 3c9bB1 SER 95 HB3 0.24 0.01 -0.12 -0.04 3.93 4.02 3c9bB1 GLU 96 H 0.05 0.08 0.07 -0.55 8.60 8.25 3c9bB1 GLU 96 HA 0.08 0.21 0.41 -0.75 4.29 4.23 3c9bB1 GLU 96 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 3c9bB1 GLU 96 HB3 0.04 0.00 0.09 -0.04 1.99 2.08 3c9bB1 GLU 96 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 3c9bB1 GLU 96 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 3c9bB1 TYR 98 HA 0.05 -0.14 0.30 -0.75 4.56 4.02 3c9bB1 TYR 98 HB2 0.07 0.16 -0.19 -0.04 3.06 3.06 3c9bB1 TYR 98 HB3 0.08 -0.01 -0.13 -0.04 2.98 2.88 3c9bB1 TYR 98 HD2 0.03 0.02 -0.01 -0.04 7.15 7.16 3c9bB1 TYR 98 HE2 0.00 0.01 -0.06 -0.04 6.85 6.75 3c9bB1 ASP 99 H 0.20 0.04 0.15 -0.55 8.40 8.24 3c9bB1 ASP 99 HA 0.13 0.13 0.63 -0.75 4.63 4.76 3c9bB1 ASP 99 HB2 0.13 0.10 0.16 -0.04 2.71 3.06 3c9bB1 ASP 99 HB3 0.17 -0.12 0.10 -0.04 2.70 2.81 3c9bB1 THR 100 H 0.13 0.17 0.17 -0.55 8.28 8.20 3c9bB1 THR 100 HA 0.18 0.11 0.47 -0.75 4.39 4.40 3c9bB1 THR 100 HB 0.08 0.04 0.09 -0.04 4.32 4.49 3c9bB1 THR 100 HG23 0.09 0.02 0.06 -0.04 1.22 1.34 3c9bB1 ARG 101 H 0.19 -0.03 -0.37 -0.55 8.46 7.70 3c9bB1 ARG 101 HA 0.33 0.20 0.63 -0.75 4.34 4.75 3c9bB1 ARG 101 HB2 0.20 -0.05 -0.06 -0.04 1.90 1.95 3c9bB1 ARG 101 HB3 0.25 0.01 0.03 -0.04 1.80 2.06 3c9bB1 ARG 101 HG2 0.16 0.05 -0.04 -0.04 1.67 1.80 3c9bB1 ARG 101 HG3 0.15 -0.08 -0.08 -0.04 1.67 1.62 3c9bB1 ARG 101 HD2 0.15 -0.00 -0.06 -0.04 3.22 3.27 3c9bB1 ARG 101 HD3 0.11 0.01 -0.04 -0.04 3.22 3.27 3c9bB1 ASP 102 H 0.26 0.38 -0.32 -0.55 8.40 8.16 3c9bB1 ASP 102 HA 0.14 0.16 0.70 -0.75 4.63 4.87 3c9bB1 ASP 102 HB2 0.13 0.09 0.16 -0.04 2.71 3.05 3c9bB1 ASP 102 HB3 -0.01 0.09 0.14 -0.04 2.70 2.87 3c9bB1 PHE 103 H -0.32 0.64 0.45 -0.55 8.34 8.55 3c9bB1 PHE 103 HA -0.30 0.07 1.00 -0.75 4.62 4.64 3c9bB1 PHE 103 HB2 -0.85 0.06 0.06 -0.04 3.15 2.38 3c9bB1 PHE 103 HB3 -0.85 0.04 -0.27 -0.04 3.06 1.93 3c9bB1 PHE 103 HD2 -0.17 0.17 -0.24 -0.04 7.28 7.00 3c9bB1 PHE 103 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 3c9bB1 PHE 103 HZ -0.35 -0.12 -0.30 -0.04 7.32 6.51 3c9bB1 SER 104 H -0.19 0.47 0.39 -0.55 8.46 8.59 3c9bB1 SER 104 HA -0.15 0.27 1.17 -0.75 4.49 5.02 3c9bB1 SER 104 HB2 -0.13 0.03 -0.05 -0.04 3.95 3.76 3c9bB1 SER 104 HB3 -0.16 -0.04 0.02 -0.04 3.93 3.71 3c9bB1 ILE 105 H -0.04 0.80 0.39 -0.55 8.25 8.85 3c9bB1 ILE 105 HA -0.32 0.27 1.06 -0.75 4.18 4.43 3c9bB1 ILE 105 HB 0.06 -0.04 0.12 -0.04 1.89 1.99 3c9bB1 ILE 105 HG12 0.04 0.03 -0.19 -0.04 1.49 1.34 3c9bB1 ILE 105 HG13 0.30 0.02 -0.18 -0.04 1.21 1.31 3c9bB1 ILE 105 HG23 -0.86 -0.00 -0.12 -0.04 0.93 -0.10 3c9bB1 ILE 105 HD13 0.26 -0.00 -0.03 -0.04 0.88 1.06 3c9bB1 THR 106 H -0.41 0.68 0.31 -0.55 8.28 8.31 3c9bB1 THR 106 HA -0.07 0.30 1.10 -0.75 4.39 4.98 3c9bB1 THR 106 HB -0.21 -0.02 0.11 -0.04 4.32 4.16 3c9bB1 THR 106 HG23 -0.06 -0.01 -0.27 -0.04 1.22 0.84 3c9bB1 PHE 107 H 0.16 0.80 0.39 -0.55 8.34 9.15 3c9bB1 PHE 107 HA -0.29 0.32 1.06 -0.75 4.62 4.95 3c9bB1 PHE 107 HB2 0.01 -0.02 0.16 -0.04 3.15 3.25 3c9bB1 PHE 107 HB3 -0.71 -0.00 -0.01 -0.04 3.06 2.30 3c9bB1 PHE 107 HD2 -0.09 0.10 -0.04 -0.04 7.28 7.20 3c9bB1 PHE 107 HE2 -0.22 -0.00 -0.08 -0.04 7.38 7.04 3c9bB1 PHE 107 HZ -1.25 -0.02 -0.09 -0.04 7.32 5.93 3c9bB1 HIS 108 H -0.08 0.57 0.32 -0.55 8.41 8.67 3c9bB1 HIS 108 HA 0.02 0.27 1.01 -0.75 4.63 5.17 3c9bB1 HIS 108 HB2 -0.02 0.01 0.02 -0.04 3.26 3.23 3c9bB1 HIS 108 HB3 -0.02 -0.09 0.13 -0.04 3.20 3.18 3c9bB1 HIS 108 HD2 0.03 -0.05 -0.16 -0.04 6.97 6.74 3c9bB1 HIS 108 HE1 0.12 0.00 -0.14 -0.04 7.75 7.69 3c9bB1 PHE 109 H -0.17 0.82 0.27 -0.55 8.34 8.70 3c9bB1 PHE 109 HA 0.08 0.14 0.79 -0.75 4.62 4.87 3c9bB1 PHE 109 HB2 -0.22 0.04 0.21 -0.04 3.15 3.14 3c9bB1 PHE 109 HB3 0.18 -0.06 -0.01 -0.04 3.06 3.13 3c9bB1 PHE 109 HD2 0.15 0.13 -0.06 -0.04 7.28 7.45 3c9bB1 PHE 109 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 3c9bB1 PHE 109 HZ -0.19 0.00 -0.10 -0.04 7.32 6.99 3c9bB1 HIS 110 H 0.27 0.72 0.20 -0.55 8.41 9.06 3c9bB1 HIS 110 HA 0.12 -0.00 0.52 -0.75 4.63 4.51 3c9bB1 HIS 110 HB2 0.17 0.03 0.19 -0.04 3.26 3.62 3c9bB1 HIS 110 HB3 0.16 0.02 0.20 -0.04 3.20 3.55 3c9bB1 HIS 110 HD2 0.11 0.11 -0.03 -0.04 6.97 7.11 3c9bB1 HIS 110 HE1 0.07 -0.04 0.03 -0.04 7.75 7.77 3c9bB1 GLY 111 H 0.28 -0.01 -0.21 -0.55 8.43 7.94 3c9bB1 GLY 111 HA2 0.05 -0.02 0.05 -0.51 4.01 3.58 3c9bB1 GLY 111 HA3 -0.17 0.14 0.29 -0.51 4.01 3.76 3c9bB1 ILE 112 H 0.20 0.37 0.23 -0.55 8.25 8.51 3c9bB1 ILE 112 HA 0.15 0.20 0.85 -0.75 4.18 4.63 3c9bB1 ILE 112 HB 0.29 -0.16 0.13 -0.04 1.89 2.11 3c9bB1 ILE 112 HG12 0.16 0.09 -0.02 -0.04 1.49 1.68 3c9bB1 ILE 112 HG13 0.31 -0.04 -0.40 -0.04 1.21 1.04 3c9bB1 ILE 112 HG23 0.11 0.02 -0.13 -0.04 0.93 0.89 3c9bB1 ILE 112 HD13 0.06 0.04 -0.14 -0.04 0.88 0.80 3c9bB1 GLU 113 H 0.07 0.20 0.07 -0.55 8.60 8.39 3c9bB1 GLU 113 HA 0.01 0.02 0.28 -0.75 4.29 3.83 3c9bB1 GLU 113 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3c9bB1 GLU 113 HB3 0.03 0.02 0.05 -0.04 1.99 2.06 3c9bB1 GLU 113 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3c9bB1 GLU 113 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 3c9bB1 GLY 114 H 0.01 0.12 0.15 -0.55 8.43 8.16 3c9bB1 GLY 114 HA2 0.01 0.01 0.33 -0.51 4.01 3.86 3c9bB1 GLY 114 HA3 0.03 0.10 0.48 -0.51 4.01 4.10 3c9bB1 ASP 115 H 0.06 0.44 -0.21 -0.55 8.40 8.14 3c9bB1 ASP 115 HA 0.05 0.09 0.81 -0.75 4.63 4.83 3c9bB1 ASP 115 HB2 0.09 0.10 -0.17 -0.04 2.71 2.70 3c9bB1 ASP 115 HB3 0.17 0.04 0.00 -0.04 2.70 2.86 3c9bB1 PHE 116 H 0.15 0.77 0.28 -0.55 8.34 8.99 3c9bB1 PHE 116 HA -0.17 0.18 0.93 -0.75 4.62 4.80 3c9bB1 PHE 116 HB2 -0.07 -0.04 -0.10 -0.04 3.15 2.90 3c9bB1 PHE 116 HB3 0.10 -0.15 0.15 -0.04 3.06 3.12 3c9bB1 PHE 116 HD2 -0.15 -0.06 -0.06 -0.04 7.28 6.97 3c9bB1 PHE 116 HE2 -0.22 0.08 -0.03 -0.04 7.38 7.17 3c9bB1 PHE 116 HZ -1.23 -0.01 -0.07 -0.04 7.32 5.97 3c9bB1 LYS 117 H -0.35 0.22 0.05 -0.55 8.42 7.79 3c9bB1 LYS 117 HA -0.22 -0.02 0.29 -0.75 4.32 3.62 3c9bB1 LYS 117 HB2 -0.20 -0.02 0.06 -0.04 1.87 1.67 3c9bB1 LYS 117 HB3 -0.30 0.04 -0.06 -0.04 1.79 1.43 3c9bB1 LYS 117 HG2 -0.15 0.03 0.07 -0.04 1.46 1.37 3c9bB1 LYS 117 HG3 -0.11 -0.06 -0.00 -0.04 1.46 1.24 3c9bB1 LYS 117 HD2 -0.10 -0.05 -0.02 -0.04 1.69 1.48 3c9bB1 LYS 117 HD3 -0.14 0.06 -0.08 -0.04 1.68 1.48 3c9bB1 LYS 117 HE2 -0.08 0.11 0.04 -0.04 2.99 3.01 3c9bB1 LYS 117 HE3 -0.07 -0.06 0.01 -0.04 2.99 2.83 3c9bB1 GLU 118 H -0.21 0.04 0.16 -0.55 8.60 8.05 3c9bB1 GLU 118 HA -0.26 0.26 0.41 -0.75 4.29 3.94 3c9bB1 GLU 118 HB2 -0.20 0.17 0.22 -0.04 2.09 2.23 3c9bB1 GLU 118 HB3 -0.11 -0.14 0.17 -0.04 1.99 1.86 3c9bB1 GLU 118 HG2 -0.11 0.17 0.10 -0.04 2.34 2.45 3c9bB1 GLU 118 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 3c9bB1 GLN 119 H -0.26 0.52 0.30 -0.55 8.47 8.49 3c9bB1 GLN 119 HA -0.06 0.06 0.65 -0.75 4.36 4.25 3c9bB1 GLN 119 HB2 -0.08 0.03 -0.04 -0.04 2.15 2.02 3c9bB1 GLN 119 HB3 -0.16 0.07 -0.27 -0.04 2.02 1.61 3c9bB1 GLN 119 HG2 -0.41 0.20 -0.10 -0.04 2.40 2.05 3c9bB1 GLN 119 HG3 -0.10 -0.05 -0.16 -0.04 2.39 2.04 3c9bB1 GLN 119 HE21 -0.33 0.40 0.11 -0.04 6.97 7.11 3c9bB1 GLN 119 HE22 -1.16 0.16 -0.00 -0.04 7.69 6.65 3c9bB1 GLN 120 H 0.03 0.18 0.18 -0.55 8.47 8.32 3c9bB1 GLN 120 HA 0.11 0.33 1.20 -0.75 4.36 5.24 3c9bB1 GLN 120 HB2 0.27 -0.04 0.04 -0.04 2.15 2.38 3c9bB1 GLN 120 HB3 0.08 -0.03 0.14 -0.04 2.02 2.17 3c9bB1 GLN 120 HG2 0.05 -0.04 -0.26 -0.04 2.40 2.11 3c9bB1 GLN 120 HG3 0.09 0.17 -0.07 -0.04 2.39 2.54 3c9bB1 GLN 120 HE21 -0.00 -0.00 -0.09 -0.04 6.97 6.83 3c9bB1 GLN 120 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 3c9bB1 VAL 121 H 0.16 0.67 0.35 -0.55 8.24 8.87 3c9bB1 VAL 121 HA 0.04 0.18 0.99 -0.75 4.13 4.59 3c9bB1 VAL 121 HB 0.12 -0.06 0.05 -0.04 2.12 2.18 3c9bB1 VAL 121 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.73 3c9bB1 VAL 121 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.60 3c9bB1 THR 122 H 0.04 0.24 0.18 -0.55 8.28 8.19 3c9bB1 THR 122 HA 0.05 0.38 1.15 -0.75 4.39 5.22 3c9bB1 THR 122 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 3c9bB1 THR 122 HG23 -0.08 -0.01 -0.27 -0.04 1.22 0.82 3c9bB1 LYS 123 H 0.05 0.69 0.38 -0.55 8.42 8.98 3c9bB1 LYS 123 HA -0.17 0.20 0.99 -0.75 4.32 4.59 3c9bB1 LYS 123 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.75 3c9bB1 LYS 123 HB3 -0.16 -0.08 0.08 -0.04 1.79 1.59 3c9bB1 LYS 123 HG2 -1.00 0.00 -0.04 -0.04 1.46 0.39 3c9bB1 LYS 123 HG3 -0.39 0.13 0.14 -0.04 1.46 1.31 3c9bB1 LYS 123 HD2 -0.76 -0.05 0.03 -0.04 1.69 0.87 3c9bB1 LYS 123 HD3 -1.40 -0.12 -0.08 -0.04 1.68 0.05 3c9bB1 LYS 123 HE2 -0.92 0.25 0.05 -0.04 2.99 2.32 3c9bB1 LYS 123 HE3 -0.75 -0.13 -0.09 -0.04 2.99 1.98 3c9bB1 VAL 124 H -0.38 0.25 0.22 -0.55 8.24 7.79 3c9bB1 VAL 124 HA -0.27 0.15 1.02 -0.75 4.13 4.28 3c9bB1 VAL 124 HB -0.21 -0.01 0.14 -0.04 2.12 2.00 3c9bB1 VAL 124 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.58 3c9bB1 VAL 124 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 3c9bB1 PHE 125 H -0.33 0.87 0.48 -0.55 8.34 8.80 3c9bB1 PHE 125 HA -0.15 0.40 1.18 -0.75 4.62 5.29 3c9bB1 PHE 125 HB2 -1.41 0.00 0.18 -0.04 3.15 1.89 3c9bB1 PHE 125 HB3 -0.33 -0.06 0.01 -0.04 3.06 2.64 3c9bB1 PHE 125 HD2 -0.17 0.04 -0.18 -0.04 7.28 6.92 3c9bB1 PHE 125 HE2 -0.11 -0.03 -0.18 -0.04 7.38 7.02 3c9bB1 PHE 125 HZ -0.91 0.02 -0.11 -0.04 7.32 6.28 3c9bB1 GLN 126 H 0.06 0.72 0.38 -0.55 8.47 9.09 3c9bB1 GLN 126 HA 0.08 0.03 0.86 -0.75 4.36 4.58 3c9bB1 GLN 126 HB2 0.16 0.00 0.06 -0.04 2.15 2.33 3c9bB1 GLN 126 HB3 0.07 0.03 -0.20 -0.04 2.02 1.87 3c9bB1 GLN 126 HG2 0.00 0.03 -0.13 -0.04 2.40 2.26 3c9bB1 GLN 126 HG3 0.05 0.04 -0.24 -0.04 2.39 2.20 3c9bB1 GLN 126 HE21 0.09 -0.01 -0.10 -0.04 6.97 6.91 3c9bB1 GLN 126 HE22 -0.01 0.01 -0.18 -0.04 7.69 7.47 3c9bB1 ILE 127 H 0.14 0.04 0.12 -0.55 8.25 8.00 3c9bB1 ILE 127 HA 0.12 0.28 0.48 -0.75 4.18 4.30 3c9bB1 ILE 127 HB 0.11 -0.09 0.08 -0.04 1.89 1.95 3c9bB1 ILE 127 HG12 0.16 -0.09 -0.10 -0.04 1.49 1.42 3c9bB1 ILE 127 HG13 0.13 -0.01 -0.07 -0.04 1.21 1.22 3c9bB1 ILE 127 HG23 0.09 -0.01 -0.26 -0.04 0.93 0.71 3c9bB1 ILE 127 HD13 0.15 0.03 -0.32 -0.04 0.88 0.70 3c9bB1 LYS 128 H 0.08 0.63 0.38 -0.55 8.42 8.95 3c9bB1 LYS 128 HA 0.04 0.13 0.54 -0.75 4.32 4.27 3c9bB1 LYS 128 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 3c9bB1 LYS 128 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 3c9bB1 LYS 128 HG2 0.02 0.04 0.03 -0.04 1.46 1.50 3c9bB1 LYS 128 HG3 0.03 0.05 -0.29 -0.04 1.46 1.21 3c9bB1 LYS 128 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.61 3c9bB1 LYS 128 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 3c9bB1 LYS 128 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.86 3c9bB1 LYS 128 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3c9bB1 LYS 129 H 0.03 0.21 0.02 -0.55 8.42 8.13 3c9bB1 LYS 129 HA 0.04 0.20 0.96 -0.75 4.32 4.77 3c9bB1 LYS 129 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 3c9bB1 LYS 129 HB3 0.03 0.04 0.30 -0.04 1.79 2.12 3c9bB1 LYS 129 HG2 0.05 0.04 -0.85 -0.04 1.46 0.66 3c9bB1 LYS 129 HG3 0.05 -0.04 -0.41 -0.04 1.46 1.02 3c9bB1 LYS 129 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.56 3c9bB1 LYS 129 HD3 0.04 0.01 -0.12 -0.04 1.68 1.57 3c9bB1 LYS 129 HE2 0.05 0.10 -0.37 -0.04 2.99 2.74 3c9bB1 LYS 129 HE3 0.06 -0.02 -0.23 -0.04 2.99 2.75 3c9bB1 ASP 136 HA 0.05 -0.05 0.20 -0.75 4.63 4.08 3c9bB1 ASP 136 HB2 0.06 0.04 0.03 -0.04 2.71 2.80 3c9bB1 ASP 136 HB3 0.06 -0.01 0.03 -0.04 2.70 2.75 3c9bB1 GLY 137 H 0.06 0.10 0.29 -0.55 8.43 8.33 3c9bB1 GLY 137 HA2 0.06 -0.02 0.50 -0.51 4.01 4.04 3c9bB1 GLY 137 HA3 0.07 0.07 0.42 -0.51 4.01 4.06 3c9bB1 ILE 138 H 0.08 0.64 0.38 -0.55 8.25 8.80 3c9bB1 ILE 138 HA 0.13 0.17 0.94 -0.75 4.18 4.66 3c9bB1 ILE 138 HB 0.16 -0.01 0.13 -0.04 1.89 2.13 3c9bB1 ILE 138 HG12 0.07 -0.03 0.07 -0.04 1.49 1.56 3c9bB1 ILE 138 HG13 0.09 0.02 -0.20 -0.04 1.21 1.08 3c9bB1 ILE 138 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 3c9bB1 ILE 138 HD13 0.07 0.00 0.02 -0.04 0.88 0.93 3c9bB1 LEU 139 H 0.21 0.08 0.12 -0.55 8.37 8.23 3c9bB1 LEU 139 HA 0.21 0.09 0.43 -0.75 4.35 4.32 3c9bB1 LEU 139 HB2 0.23 -0.03 0.08 -0.04 1.64 1.88 3c9bB1 LEU 139 HB3 0.40 -0.08 0.01 -0.04 1.64 1.93 3c9bB1 LEU 139 HG 0.35 0.09 -0.08 -0.04 1.64 1.96 3c9bB1 LEU 139 HD13 0.20 0.01 -0.22 -0.04 0.93 0.87 3c9bB1 LEU 139 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 3c9bB1 THR 140 H 0.18 0.55 0.37 -0.55 8.28 8.83 3c9bB1 THR 140 HA -0.04 0.18 0.83 -0.75 4.39 4.61 3c9bB1 THR 140 HB -0.12 0.10 0.22 -0.04 4.32 4.47 3c9bB1 THR 140 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3c9bB1 SER 141 H -0.28 0.52 0.37 -0.55 8.46 8.52 3c9bB1 SER 141 HA -0.24 0.20 0.78 -0.75 4.49 4.47 3c9bB1 SER 141 HB2 -0.21 -0.16 -0.21 -0.04 3.95 3.33 3c9bB1 SER 141 HB3 -0.10 0.25 -0.01 -0.04 3.93 4.03 3c9bB1 GLU 142 H -0.26 0.20 0.26 -0.55 8.60 8.25 3c9bB1 GLU 142 HA -0.15 0.13 0.75 -0.75 4.29 4.26 3c9bB1 GLU 142 HB2 -0.13 -0.03 0.08 -0.04 2.09 1.97 3c9bB1 GLU 142 HB3 -0.09 0.07 0.13 -0.04 1.99 2.06 3c9bB1 GLU 142 HG2 -0.10 0.02 0.04 -0.04 2.34 2.27 3c9bB1 GLU 142 HG3 -0.11 -0.08 -0.21 -0.04 2.34 1.90 3c9bB1 PRO 143 HA -0.04 0.32 0.68 -0.51 4.44 4.88 3c9bB1 PRO 143 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.16 3c9bB1 PRO 143 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 3c9bB1 PRO 143 HG2 -0.03 -0.04 0.08 -0.04 2.03 2.00 3c9bB1 PRO 143 HG3 -0.04 0.14 0.07 -0.04 2.03 2.16 3c9bB1 PRO 143 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 3c9bB1 PRO 143 HD3 -0.10 0.09 0.16 -0.04 3.65 3.76 3c9bB1 VAL 144 H 0.02 0.60 0.31 -0.55 8.24 8.62 3c9bB1 VAL 144 HA -0.02 0.13 0.82 -0.75 4.13 4.31 3c9bB1 VAL 144 HB -0.05 0.02 0.06 -0.04 2.12 2.10 3c9bB1 VAL 144 HG13 0.10 0.02 -0.01 -0.04 0.97 1.03 3c9bB1 VAL 144 HG23 -0.01 0.05 0.07 -0.04 0.95 1.02 3c9bB1 PRO 145 HA 0.04 0.03 0.46 -0.51 4.44 4.47 3c9bB1 PRO 145 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3c9bB1 PRO 145 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 3c9bB1 PRO 145 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 3c9bB1 PRO 145 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 3c9bB1 PRO 145 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3c9bB1 PRO 145 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 3c9bB1 ILE 146 H 0.09 0.26 0.21 -0.55 8.25 8.26 3c9bB1 ILE 146 HA -0.10 0.11 0.43 -0.75 4.18 3.87 3c9bB1 ILE 146 HB -0.44 0.09 -0.06 -0.04 1.89 1.44 3c9bB1 ILE 146 HG12 -0.18 0.01 -0.33 -0.04 1.49 0.94 3c9bB1 ILE 146 HG13 -0.27 -0.03 -0.02 -0.04 1.21 0.85 3c9bB1 ILE 146 HG23 -0.07 0.01 -0.02 -0.04 0.93 0.81 3c9bB1 ILE 146 HD13 -0.78 -0.01 -0.10 -0.04 0.88 -0.05 3c9bB1 GLU 147 H -0.10 0.17 0.01 -0.55 8.60 8.13 3c9bB1 GLU 147 HA 0.07 0.09 0.77 -0.75 4.29 4.47 3c9bB1 GLU 147 HB2 -0.08 -0.00 0.07 -0.04 2.09 2.03 3c9bB1 GLU 147 HB3 -0.11 -0.04 0.05 -0.04 1.99 1.85 3c9bB1 GLU 147 HG2 -0.02 0.05 0.03 -0.04 2.34 2.37 3c9bB1 GLU 147 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.26 3c9bB1 TRP 148 H 0.31 0.13 0.14 -0.55 7.97 8.01 3c9bB1 TRP 148 HA -0.77 0.07 0.36 -0.75 4.62 3.52 3c9bB1 TRP 148 HB2 -0.18 -0.04 0.03 -0.04 3.23 3.00 3c9bB1 TRP 148 HB3 -0.32 0.05 -0.03 -0.04 3.23 2.89 3c9bB1 TRP 148 HD1 -0.12 0.22 0.04 -0.04 7.22 7.32 3c9bB1 TRP 148 HE1 0.05 0.08 0.00 -0.04 10.20 10.30 3c9bB1 TRP 148 HE3 0.04 -0.01 -0.07 -0.04 7.59 7.51 3c9bB1 TRP 148 HZ2 0.11 0.10 -0.21 -0.04 7.44 7.40 3c9bB1 TRP 148 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.13 3c9bB1 TRP 148 HH2 0.06 0.27 0.08 -0.04 7.19 7.56 3c9bB1 PRO 149 HA -0.11 0.28 0.65 -0.51 4.44 4.75 3c9bB1 PRO 149 HB2 -0.77 -0.16 -0.03 -0.04 2.28 1.28 3c9bB1 PRO 149 HB3 -0.74 0.03 -0.01 -0.04 2.02 1.27 3c9bB1 PRO 149 HG2 -2.26 0.02 0.04 -0.04 2.03 -0.21 3c9bB1 PRO 149 HG3 -1.89 0.08 0.06 -0.04 2.03 0.24 3c9bB1 PRO 149 HD2 -1.07 0.06 0.16 -0.04 3.68 2.79 3c9bB1 PRO 149 HD3 -2.23 0.17 0.19 -0.04 3.65 1.74 3c9bB1 GLN 150 H -0.02 0.70 0.34 -0.55 8.47 8.94 3c9bB1 GLN 150 HA 0.01 0.08 0.48 -0.75 4.36 4.18 3c9bB1 GLN 150 HB2 0.02 0.02 0.28 -0.04 2.15 2.43 3c9bB1 GLN 150 HB3 0.03 -0.00 0.01 -0.04 2.02 2.02 3c9bB1 GLN 150 HG2 0.00 -0.02 0.08 -0.04 2.40 2.43 3c9bB1 GLN 150 HG3 0.00 0.04 0.05 -0.04 2.39 2.45 3c9bB1 GLN 150 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3c9bB1 GLN 150 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 3c9bB1 SER 151 H 0.02 0.11 -0.15 -0.55 8.46 7.90 3c9bB1 SER 151 HA 0.11 0.08 0.38 -0.75 4.49 4.30 3c9bB1 SER 151 HB2 0.18 0.02 -0.10 -0.04 3.95 4.01 3c9bB1 SER 151 HB3 0.18 0.03 0.06 -0.04 3.93 4.16 3c9bB1 TYR 152 H 0.12 0.40 -0.63 -0.55 8.29 7.62 3c9bB1 TYR 152 HA 0.09 0.12 0.62 -0.75 4.56 4.63 3c9bB1 TYR 152 HB2 0.01 0.20 0.03 -0.04 3.06 3.26 3c9bB1 TYR 152 HB3 0.36 -0.02 0.03 -0.04 2.98 3.31 3c9bB1 TYR 152 HD2 -0.02 0.01 -0.27 -0.04 7.15 6.83 3c9bB1 TYR 152 HE2 0.21 -0.05 -0.07 -0.04 6.85 6.90 3c9bB1 ASP 153 H 0.11 0.59 -0.30 -0.55 8.40 8.26 3c9bB1 ASP 153 HA 0.01 0.02 0.31 -0.75 4.63 4.22 3c9bB1 ASP 153 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 3c9bB1 ASP 153 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 3c9bB1 SER 154 H 0.06 0.17 -0.30 -0.55 8.46 7.84 3c9bB1 SER 154 HA 0.01 0.10 0.45 -0.75 4.49 4.29 3c9bB1 SER 154 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 3c9bB1 SER 154 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 3c9bB1 ILE 155 H 0.04 0.41 -0.34 -0.55 8.25 7.81 3c9bB1 ILE 155 HA 0.00 0.18 0.72 -0.75 4.18 4.34 3c9bB1 ILE 155 HB 0.01 0.04 0.16 -0.04 1.89 2.06 3c9bB1 ILE 155 HG12 -0.05 -0.09 0.01 -0.04 1.49 1.32 3c9bB1 ILE 155 HG13 0.11 0.07 -0.10 -0.04 1.21 1.25 3c9bB1 ILE 155 HG23 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3c9bB1 ILE 155 HD13 -0.58 -0.02 -0.12 -0.04 0.88 0.12 3c9bB1 ASN 156 H -0.06 0.23 -0.26 -0.55 8.53 7.88 3c9bB1 ASN 156 HA -0.88 0.15 0.60 -0.75 4.76 3.88 3c9bB1 ASN 156 HB2 -0.15 0.08 -0.03 -0.04 2.88 2.74 3c9bB1 ASN 156 HB3 -0.22 0.02 0.17 -0.04 2.79 2.73 3c9bB1 ASN 156 HD21 -0.49 -0.01 -0.03 -0.04 7.03 6.46 3c9bB1 ASN 156 HD22 -0.17 0.03 -0.11 -0.04 7.74 7.45 3c9bB1 PRO 157 HA 0.01 0.08 0.28 -0.51 4.44 4.30 3c9bB1 PRO 157 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 3c9bB1 PRO 157 HB3 -0.18 0.10 0.13 -0.04 2.02 2.03 3c9bB1 PRO 157 HG2 -0.39 -0.01 0.05 -0.04 2.03 1.63 3c9bB1 PRO 157 HG3 -0.15 0.10 0.09 -0.04 2.03 2.03 3c9bB1 PRO 157 HD2 -1.81 0.00 0.26 -0.04 3.68 2.09 3c9bB1 PRO 157 HD3 -0.55 0.36 0.36 -0.04 3.65 3.78 3c9bB1 ASP 158 H -0.40 0.06 -0.41 -0.55 8.40 7.10 3c9bB1 ASP 158 HA -0.10 0.19 0.68 -0.75 4.63 4.63 3c9bB1 ASP 158 HB2 -0.29 -0.04 -0.00 -0.04 2.71 2.34 3c9bB1 ASP 158 HB3 -0.14 0.01 0.09 -0.04 2.70 2.61 3c9bB1 LEU 159 H -0.16 0.41 -0.26 -0.55 8.37 7.82 3c9bB1 LEU 159 HA -0.08 0.16 0.83 -0.75 4.35 4.51 3c9bB1 LEU 159 HB2 -0.12 0.15 0.12 -0.04 1.64 1.75 3c9bB1 LEU 159 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 3c9bB1 LEU 159 HG -0.17 -0.11 -0.22 -0.04 1.64 1.10 3c9bB1 LEU 159 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 3c9bB1 LEU 159 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.74 3c9bB1 ILE 160 H -0.07 0.42 0.07 -0.55 8.25 8.12 3c9bB1 ILE 160 HA -0.02 -0.06 0.39 -0.75 4.18 3.74 3c9bB1 ILE 160 HB 0.03 0.03 -0.05 -0.04 1.89 1.87 3c9bB1 ILE 160 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 3c9bB1 ILE 160 HG13 -0.04 0.17 -0.18 -0.04 1.21 1.12 3c9bB1 ILE 160 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.60 3c9bB1 ILE 160 HD13 0.05 -0.03 -0.33 -0.04 0.88 0.53 3c9bB1 LYS 161 H -0.02 0.04 0.18 -0.55 8.42 8.07 3c9bB1 LYS 161 HA -0.03 0.18 0.43 -0.75 4.32 4.15 3c9bB1 LYS 161 HB2 -0.02 -0.11 0.18 -0.04 1.87 1.88 3c9bB1 LYS 161 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 3c9bB1 LYS 161 HG2 -0.02 0.19 0.10 -0.04 1.46 1.69 3c9bB1 LYS 161 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 3c9bB1 LYS 161 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 3c9bB1 LYS 161 HD3 -0.03 0.10 -0.03 -0.04 1.68 1.69 3c9bB1 LYS 161 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 3c9bB1 LYS 161 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 3c9bB1 ASP 162 H -0.01 0.09 0.04 -0.55 8.40 7.96 3c9bB1 ASP 162 HA -0.03 0.19 0.88 -0.75 4.63 4.91 3c9bB1 ASP 162 HB2 -0.01 -0.01 0.22 -0.04 2.71 2.87 3c9bB1 ASP 162 HB3 -0.02 -0.11 0.10 -0.04 2.70 2.63 3c9bB1 LYS 163 H -0.05 0.31 0.03 -0.55 8.42 8.15 3c9bB1 LYS 163 HA -0.04 0.16 0.42 -0.75 4.32 4.10 3c9bB1 LYS 163 HB2 -0.14 -0.00 0.02 -0.04 1.87 1.71 3c9bB1 LYS 163 HB3 -0.28 0.04 0.00 -0.04 1.79 1.51 3c9bB1 LYS 163 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 3c9bB1 LYS 163 HG3 -0.05 0.12 -0.20 -0.04 1.46 1.29 3c9bB1 LYS 163 HD2 -0.17 -0.04 -0.02 -0.04 1.69 1.42 3c9bB1 LYS 163 HD3 -0.54 -0.02 -0.01 -0.04 1.68 1.07 3c9bB1 LYS 163 HE2 0.15 -0.08 0.05 -0.04 2.99 3.08 3c9bB1 LYS 163 HE3 -0.01 0.11 0.01 -0.04 2.99 3.06 3c9bB1 ARG 164 H -0.05 -0.01 -0.15 -0.55 8.46 7.70 3c9bB1 ARG 164 HA -0.05 0.27 0.78 -0.75 4.34 4.58 3c9bB1 ARG 164 HB2 -0.03 0.02 0.09 -0.04 1.90 1.93 3c9bB1 ARG 164 HB3 -0.06 0.06 -0.02 -0.04 1.80 1.75 3c9bB1 ARG 164 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3c9bB1 ARG 164 HG3 -0.03 -0.02 -0.11 -0.04 1.67 1.47 3c9bB1 ARG 164 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3c9bB1 ARG 164 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 3c9bB1 SER 165 H -0.02 0.02 -0.28 -0.55 8.46 7.63 3c9bB1 SER 165 HA -0.01 0.20 0.62 -0.75 4.49 4.54 3c9bB1 SER 165 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 3c9bB1 SER 165 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 3c9bB1 PRO 166 HA 0.00 0.12 0.23 -0.51 4.44 4.29 3c9bB1 PRO 166 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 3c9bB1 PRO 166 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 3c9bB1 PRO 166 HG2 0.00 -0.06 0.08 -0.04 2.03 2.02 3c9bB1 PRO 166 HG3 0.00 0.09 0.09 -0.04 2.03 2.18 3c9bB1 PRO 166 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 3c9bB1 PRO 166 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 3c9bB1 GLU 167 H 0.01 0.06 -0.20 -0.55 8.60 7.92 3c9bB1 GLU 167 HA 0.01 0.12 0.57 -0.75 4.29 4.24 3c9bB1 GLU 167 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 3c9bB1 GLU 167 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 3c9bB1 GLU 167 HG2 0.01 0.05 0.00 -0.04 2.34 2.35 3c9bB1 GLU 167 HG3 0.01 -0.08 0.04 -0.04 2.34 2.26 3c9bB1 GLY 168 H 0.01 0.11 -0.13 -0.55 8.43 7.87 3c9bB1 GLY 168 HA2 0.03 -0.00 0.44 -0.51 4.01 3.97 3c9bB1 GLY 168 HA3 0.01 0.34 0.41 -0.51 4.01 4.26 3c9bB1 LYS 169 H 0.01 0.40 -0.32 -0.55 8.42 7.96 3c9bB1 LYS 169 HA 0.04 0.16 0.47 -0.75 4.32 4.24 3c9bB1 LYS 169 HB2 0.01 0.04 -0.05 -0.04 1.87 1.83 3c9bB1 LYS 169 HB3 0.03 -0.02 -0.09 -0.04 1.79 1.67 3c9bB1 LYS 169 HG2 -0.02 0.02 0.07 -0.04 1.46 1.48 3c9bB1 LYS 169 HG3 -0.02 0.02 -0.05 -0.04 1.46 1.37 3c9bB1 LYS 169 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 3c9bB1 LYS 169 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3c9bB1 LYS 169 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 3c9bB1 LYS 169 HE3 -0.02 0.06 0.01 -0.04 2.99 2.99 3c9bB1 LYS 170 H 0.04 0.24 -0.30 -0.55 8.42 7.84 3c9bB1 LYS 170 HA 0.05 0.09 0.54 -0.75 4.32 4.24 3c9bB1 LYS 170 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 3c9bB1 LYS 170 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 3c9bB1 LYS 170 HG2 0.02 0.19 0.16 -0.04 1.46 1.79 3c9bB1 LYS 170 HG3 0.02 0.00 -0.30 -0.04 1.46 1.15 3c9bB1 LYS 170 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3c9bB1 LYS 170 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3c9bB1 LYS 170 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3c9bB1 LYS 170 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3c9bB1 LYS 171 H 0.05 0.45 -0.06 -0.55 8.42 8.30 3c9bB1 LYS 171 HA 0.03 -0.01 0.52 -0.75 4.32 4.10 3c9bB1 LYS 171 HB2 0.05 0.03 0.23 -0.04 1.87 2.13 3c9bB1 LYS 171 HB3 0.03 0.20 0.12 -0.04 1.79 2.10 3c9bB1 LYS 171 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 3c9bB1 LYS 171 HG3 0.02 -0.09 0.00 -0.04 1.46 1.35 3c9bB1 LYS 171 HD2 0.02 0.10 -0.06 -0.04 1.69 1.71 3c9bB1 LYS 171 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 3c9bB1 LYS 171 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 3c9bB1 LYS 171 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 3c9bB1 TYR 172 H 0.17 0.67 -0.04 -0.55 8.29 8.53 3c9bB1 TYR 172 HA 0.01 0.02 0.37 -0.75 4.56 4.20 3c9bB1 TYR 172 HB2 -0.01 -0.00 0.12 -0.04 3.06 3.13 3c9bB1 TYR 172 HB3 0.01 0.09 0.18 -0.04 2.98 3.22 3c9bB1 TYR 172 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 3c9bB1 TYR 172 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 3c9bB1 ARG 173 H 0.17 0.44 -0.18 -0.55 8.46 8.34 3c9bB1 ARG 173 HA 0.04 0.04 0.33 -0.75 4.34 3.99 3c9bB1 ARG 173 HB2 0.11 0.24 0.22 -0.04 1.90 2.43 3c9bB1 ARG 173 HB3 0.05 -0.01 0.03 -0.04 1.80 1.83 3c9bB1 ARG 173 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 3c9bB1 ARG 173 HG3 0.09 0.01 0.05 -0.04 1.67 1.78 3c9bB1 ARG 173 HD2 0.05 -0.04 0.00 -0.04 3.22 3.19 3c9bB1 ARG 173 HD3 0.09 0.01 0.02 -0.04 3.22 3.29 3c9bB1 GLN 174 H 0.03 0.37 -0.31 -0.55 8.47 8.01 3c9bB1 GLN 174 HA 0.00 -0.00 0.46 -0.75 4.36 4.07 3c9bB1 GLN 174 HB2 0.00 0.16 0.21 -0.04 2.15 2.48 3c9bB1 GLN 174 HB3 -0.03 -0.14 -0.02 -0.04 2.02 1.79 3c9bB1 GLN 174 HG2 -0.00 -0.10 0.04 -0.04 2.40 2.30 3c9bB1 GLN 174 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 3c9bB1 GLN 174 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.81 3c9bB1 GLN 174 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3c9bB1 GLY 175 H 0.00 0.47 -0.14 -0.55 8.43 8.21 3c9bB1 GLY 175 HA2 0.15 -0.15 0.33 -0.51 4.01 3.82 3c9bB1 GLY 175 HA3 0.18 0.37 0.37 -0.51 4.01 4.42 3c9bB1 LYS 177 HA 0.08 -0.11 0.33 -0.75 4.32 3.87 3c9bB1 LYS 177 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 3c9bB1 LYS 177 HB3 -0.03 -0.10 0.10 -0.04 1.79 1.72 3c9bB1 LYS 177 HG2 -0.11 -0.07 0.12 -0.04 1.46 1.36 3c9bB1 LYS 177 HG3 -0.01 0.19 0.15 -0.04 1.46 1.75 3c9bB1 LYS 177 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 3c9bB1 LYS 177 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 3c9bB1 LYS 177 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.92 3c9bB1 LYS 177 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.84 3c9bB1 THR 178 H 0.15 0.39 -1.12 -0.55 8.28 7.15 3c9bB1 THR 178 HA 0.07 -0.02 0.75 -0.75 4.39 4.43 3c9bB1 THR 178 HB 0.17 -0.19 0.19 -0.04 4.32 4.45 3c9bB1 THR 178 HG23 -0.12 0.07 0.02 -0.04 1.22 1.16 3c9bB1 ILE 179 H -0.18 0.09 0.22 -0.55 8.25 7.82 3c9bB1 ILE 179 HA -0.35 0.14 0.44 -0.75 4.18 3.66 3c9bB1 ILE 179 HB -0.32 0.01 0.14 -0.04 1.89 1.67 3c9bB1 ILE 179 HG12 -0.17 0.02 -0.03 -0.04 1.49 1.27 3c9bB1 ILE 179 HG13 -0.11 0.01 -0.04 -0.04 1.21 1.02 3c9bB1 ILE 179 HG23 -1.02 -0.00 -0.06 -0.04 0.93 -0.19 3c9bB1 ILE 179 HD13 -0.49 0.01 -0.00 -0.04 0.88 0.36 3c9bB1 PHE 180 H -0.49 0.04 -0.27 -0.55 8.34 7.07 3c9bB1 PHE 180 HA -0.07 0.12 0.50 -0.75 4.62 4.41 3c9bB1 PHE 180 HB2 -2.22 0.08 0.03 -0.04 3.15 0.99 3c9bB1 PHE 180 HB3 -2.08 0.05 0.03 -0.04 3.06 1.01 3c9bB1 PHE 180 HD2 -0.55 0.04 -0.04 -0.04 7.28 6.69 3c9bB1 PHE 180 HE2 -0.75 0.02 -0.04 -0.04 7.38 6.58 3c9bB1 PHE 180 HZ -1.37 -0.02 -0.02 -0.04 7.32 5.87 3c9bB1 GLY 181 H 0.02 0.23 -0.17 -0.55 8.43 7.96 3c9bB1 GLY 181 HA2 0.43 0.05 0.53 -0.51 4.01 4.50 3c9bB1 GLY 181 HA3 0.32 0.21 0.27 -0.51 4.01 4.31 3c9bB1 TRP 182 H -0.11 0.31 -0.26 -0.55 7.97 7.37 3c9bB1 TRP 182 HA -0.24 -0.05 0.40 -0.75 4.62 3.97 3c9bB1 TRP 182 HB2 -2.25 0.03 0.03 -0.04 3.23 1.00 3c9bB1 TRP 182 HB3 -0.85 0.22 0.11 -0.04 3.23 2.67 3c9bB1 TRP 182 HD1 -0.53 -0.10 0.02 -0.04 7.22 6.55 3c9bB1 TRP 182 HE1 -0.45 0.39 0.11 -0.04 10.20 10.21 3c9bB1 TRP 182 HE3 -1.33 0.11 -0.10 -0.04 7.59 6.23 3c9bB1 TRP 182 HZ2 -0.21 -0.06 -0.10 -0.04 7.44 7.02 3c9bB1 TRP 182 HZ3 -1.05 -0.01 -0.10 -0.04 7.13 5.94 3c9bB1 TRP 182 HH2 -0.14 -0.02 -0.08 -0.04 7.19 6.92 3c9bB1 PHE 183 H 0.14 0.26 -0.35 -0.55 8.34 7.84 3c9bB1 PHE 183 HA -0.42 0.07 0.51 -0.75 4.62 4.03 3c9bB1 PHE 183 HB2 -0.00 0.12 0.09 -0.04 3.15 3.33 3c9bB1 PHE 183 HB3 -0.06 0.09 0.09 -0.04 3.06 3.14 3c9bB1 PHE 183 HD2 -0.14 0.05 0.01 -0.04 7.28 7.16 3c9bB1 PHE 183 HE2 -0.11 -0.04 -0.14 -0.04 7.38 7.05 3c9bB1 PHE 183 HZ -0.61 -0.04 -0.09 -0.04 7.32 6.55 3c9bB1 ARG 184 H 0.15 0.35 -0.52 -0.55 8.46 7.89 3c9bB1 ARG 184 HA 0.07 0.01 0.63 -0.75 4.34 4.30 3c9bB1 ARG 184 HB2 0.25 0.07 0.14 -0.04 1.90 2.32 3c9bB1 ARG 184 HB3 0.18 -0.01 -0.03 -0.04 1.80 1.90 3c9bB1 ARG 184 HG2 0.10 -0.05 0.04 -0.04 1.67 1.72 3c9bB1 ARG 184 HG3 0.12 -0.02 0.05 -0.04 1.67 1.77 3c9bB1 ARG 184 HD2 0.23 0.05 0.05 -0.04 3.22 3.51 3c9bB1 ARG 184 HD3 0.11 -0.03 0.00 -0.04 3.22 3.27 3c9bB1 TRP 185 H 0.11 0.33 -0.30 -0.55 7.97 7.56 3c9bB1 TRP 185 HA 0.03 -0.11 0.37 -0.75 4.62 4.15 3c9bB1 TRP 185 HB2 0.09 -0.03 0.13 -0.04 3.23 3.38 3c9bB1 TRP 185 HB3 -0.28 0.25 0.09 -0.04 3.23 3.24 3c9bB1 TRP 185 HD1 0.26 0.16 0.01 -0.04 7.22 7.62 3c9bB1 TRP 185 HE1 0.18 -0.03 0.03 -0.04 10.20 10.35 3c9bB1 TRP 185 HE3 -0.01 0.15 -0.47 -0.04 7.59 7.23 3c9bB1 TRP 185 HZ2 0.17 -0.01 -0.00 -0.04 7.44 7.55 3c9bB1 TRP 185 HZ3 0.34 0.08 -0.54 -0.04 7.13 6.97 3c9bB1 TRP 185 HH2 0.18 0.21 -0.29 -0.04 7.19 7.26 3c9bB1 THR 186 H -0.90 -0.16 0.20 -0.55 8.28 6.86 3c9bB1 THR 186 HA -0.48 0.30 0.84 -0.75 4.39 4.29 3c9bB1 THR 186 HB -0.30 0.15 0.16 -0.04 4.32 4.29 3c9bB1 THR 186 HG23 -0.18 0.06 -0.15 -0.04 1.22 0.91 3c9bB1 GLY 187 H -1.77 -0.05 0.15 -0.55 8.43 6.22 3c9bB1 GLY 187 HA2 -0.55 -0.06 0.34 -0.51 4.01 3.23 3c9bB1 GLY 187 HA3 -0.73 0.31 0.70 -0.51 4.01 3.79 3c9bB1 LEU 188 H -0.41 -0.01 -0.18 -0.55 8.37 7.23 3c9bB1 LEU 188 HA -0.11 0.24 0.75 -0.75 4.35 4.48 3c9bB1 LEU 188 HB2 -0.16 0.00 -0.01 -0.04 1.64 1.44 3c9bB1 LEU 188 HB3 -0.10 0.02 0.13 -0.04 1.64 1.65 3c9bB1 LEU 188 HG -0.23 0.09 -0.24 -0.04 1.64 1.21 3c9bB1 LEU 188 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 3c9bB1 LEU 188 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.69 3c9bB1 LYS 189 H -0.16 -0.08 -0.20 -0.55 8.42 7.42 3c9bB1 LYS 189 HA -0.03 0.28 0.74 -0.75 4.32 4.55 3c9bB1 LYS 189 HB2 -0.07 -0.10 0.01 -0.04 1.87 1.67 3c9bB1 LYS 189 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 3c9bB1 LYS 189 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 3c9bB1 LYS 189 HG3 -0.02 0.09 0.05 -0.04 1.46 1.53 3c9bB1 LYS 189 HD2 -0.08 -0.05 -0.58 -0.04 1.69 0.95 3c9bB1 LYS 189 HD3 -0.06 -0.01 -0.12 -0.04 1.68 1.44 3c9bB1 LYS 189 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3c9bB1 LYS 189 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3c9bB1 PRO 190 HA 0.07 -0.09 0.34 -0.51 4.44 4.25 3c9bB1 PRO 190 HB2 0.03 0.05 0.08 -0.04 2.28 2.40 3c9bB1 PRO 190 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 3c9bB1 PRO 190 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 3c9bB1 PRO 190 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 3c9bB1 PRO 190 HD2 -0.00 0.18 -0.03 -0.04 3.68 3.79 3c9bB1 PRO 190 HD3 -0.02 0.09 -0.36 -0.04 3.65 3.32 3c9bB1 GLY 191 H 0.08 0.05 0.20 -0.55 8.43 8.20 3c9bB1 GLY 191 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 3c9bB1 GLY 191 HA3 0.04 0.12 0.50 -0.51 4.01 4.16 3c9bB1 LYS 192 H 0.06 0.34 -0.03 -0.55 8.42 8.23 3c9bB1 LYS 192 HA 0.09 0.22 0.94 -0.75 4.32 4.82 3c9bB1 LYS 192 HB2 0.05 0.00 0.01 -0.04 1.87 1.88 3c9bB1 LYS 192 HB3 0.08 -0.03 0.10 -0.04 1.79 1.91 3c9bB1 LYS 192 HG2 0.03 0.10 -0.35 -0.04 1.46 1.20 3c9bB1 LYS 192 HG3 0.03 -0.06 -0.09 -0.04 1.46 1.30 3c9bB1 LYS 192 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 3c9bB1 LYS 192 HD3 0.05 0.14 -0.13 -0.04 1.68 1.70 3c9bB1 LYS 192 HE2 0.02 0.05 -0.09 -0.04 2.99 2.93 3c9bB1 LYS 192 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 3c9bB1 GLU 193 H 0.12 -0.05 0.01 -0.55 8.60 8.14 3c9bB1 GLU 193 HA 0.19 0.29 0.77 -0.75 4.29 4.78 3c9bB1 GLU 193 HB2 0.31 -0.05 -0.05 -0.04 2.09 2.25 3c9bB1 GLU 193 HB3 0.32 -0.00 0.07 -0.04 1.99 2.33 3c9bB1 GLU 193 HG2 0.05 0.20 -0.25 -0.04 2.34 2.29 3c9bB1 GLU 193 HG3 0.02 0.09 -0.08 -0.04 2.34 2.33 3c9bB1 PHE 194 H 0.47 0.14 -0.01 -0.55 8.34 8.38 3c9bB1 PHE 194 HA 0.13 0.24 0.46 -0.75 4.62 4.70 3c9bB1 PHE 194 HB2 0.25 0.03 -0.24 -0.04 3.15 3.15 3c9bB1 PHE 194 HB3 0.39 -0.15 -0.03 -0.04 3.06 3.23 3c9bB1 PHE 194 HD2 0.10 -0.13 -0.27 -0.04 7.28 6.94 3c9bB1 PHE 194 HE2 -0.13 0.01 -0.25 -0.04 7.38 6.97 3c9bB1 PHE 194 HZ -0.18 -0.05 -0.20 -0.04 7.32 6.86 3c9bB1 PRO 195 HA -0.20 -0.10 0.43 -0.51 4.44 4.07 3c9bB1 PRO 195 HB2 -0.42 0.07 0.08 -0.04 2.28 1.96 3c9bB1 PRO 195 HB3 -0.42 -0.03 0.10 -0.04 2.02 1.63 3c9bB1 PRO 195 HG2 -0.27 0.08 0.12 -0.04 2.03 1.92 3c9bB1 PRO 195 HG3 -0.17 0.06 0.12 -0.04 2.03 1.99 3c9bB1 PRO 195 HD2 -0.90 0.18 0.22 -0.04 3.68 3.14 3c9bB1 PRO 195 HD3 -0.19 0.21 0.28 -0.04 3.65 3.91 3c9bB1 HIS 196 H -0.14 0.09 0.20 -0.55 8.41 8.02 3c9bB1 HIS 196 HA 0.12 -0.06 0.39 -0.75 4.63 4.32 3c9bB1 HIS 196 HB2 0.26 0.22 0.05 -0.04 3.26 3.75 3c9bB1 HIS 196 HB3 0.18 -0.12 0.16 -0.04 3.20 3.38 3c9bB1 HIS 196 HD2 0.10 -0.03 0.07 -0.04 6.97 7.06 3c9bB1 HIS 196 HE1 -0.05 0.05 -0.03 -0.04 7.75 7.68 3c9bB1 GLY 197 H -0.07 0.23 -0.11 -0.55 8.43 7.93 3c9bB1 GLY 197 HA2 0.13 0.16 0.32 -0.51 4.01 4.10 3c9bB1 GLY 197 HA3 -1.56 0.09 0.20 -0.51 4.01 2.23 3c9bB1 ASP 198 H -0.39 0.02 -0.25 -0.55 8.40 7.23 3c9bB1 ASP 198 HA -0.42 0.17 0.46 -0.75 4.63 4.09 3c9bB1 ASP 198 HB2 0.17 0.03 -0.01 -0.04 2.71 2.87 3c9bB1 ASP 198 HB3 0.40 0.11 0.01 -0.04 2.70 3.18 3c9bB1 SER 199 H -0.00 0.07 -0.18 -0.55 8.46 7.81 3c9bB1 SER 199 HA -0.02 0.07 0.47 -0.75 4.49 4.26 3c9bB1 SER 199 HB2 0.12 0.17 0.08 -0.04 3.95 4.29 3c9bB1 SER 199 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 3c9bB1 LEU 200 H -0.31 0.48 -0.19 -0.55 8.37 7.81 3c9bB1 LEU 200 HA -0.79 0.03 0.45 -0.75 4.35 3.29 3c9bB1 LEU 200 HB2 -0.68 0.11 0.06 -0.04 1.64 1.09 3c9bB1 LEU 200 HB3 -0.57 0.09 0.05 -0.04 1.64 1.17 3c9bB1 LEU 200 HG -0.78 -0.02 -0.24 -0.04 1.64 0.56 3c9bB1 LEU 200 HD13 -0.47 -0.02 0.02 -0.04 0.93 0.42 3c9bB1 LEU 200 HD23 -1.44 0.02 -0.08 -0.04 0.89 -0.66 3c9bB1 ALA 201 H -0.14 0.39 -0.29 -0.55 8.40 7.83 3c9bB1 ALA 201 HA 0.19 0.04 0.43 -0.75 4.34 4.25 3c9bB1 ALA 201 HB3 -0.70 0.06 0.05 -0.04 1.41 0.78 3c9bB1 SER 202 H -0.06 0.49 -0.20 -0.55 8.46 8.14 3c9bB1 SER 202 HA -0.07 0.04 0.40 -0.75 4.49 4.11 3c9bB1 SER 202 HB2 -0.01 0.06 0.09 -0.04 3.95 4.06 3c9bB1 SER 202 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 3c9bB1 LEU 203 H -0.16 0.53 -0.29 -0.55 8.37 7.90 3c9bB1 LEU 203 HA -0.09 -0.01 0.48 -0.75 4.35 3.98 3c9bB1 LEU 203 HB2 -0.33 0.20 0.19 -0.04 1.64 1.66 3c9bB1 LEU 203 HB3 -0.54 0.13 0.05 -0.04 1.64 1.24 3c9bB1 LEU 203 HG -0.47 -0.10 -0.00 -0.04 1.64 1.03 3c9bB1 LEU 203 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 3c9bB1 LEU 203 HD23 -0.19 -0.02 -0.10 -0.04 0.89 0.54 3c9bB1 PHE 204 H -0.04 0.47 -0.31 -0.55 8.34 7.90 3c9bB1 PHE 204 HA -0.15 -0.06 0.56 -0.75 4.62 4.22 3c9bB1 PHE 204 HB2 -0.12 0.25 0.18 -0.04 3.15 3.42 3c9bB1 PHE 204 HB3 -0.19 -0.03 -0.04 -0.04 3.06 2.75 3c9bB1 PHE 204 HD2 -0.23 0.06 -0.02 -0.04 7.28 7.05 3c9bB1 PHE 204 HE2 -0.44 -0.00 -0.08 -0.04 7.38 6.82 3c9bB1 PHE 204 HZ -0.16 -0.01 -0.06 -0.04 7.32 7.05 3c9bB1 SER 205 H -0.17 0.47 -0.01 -0.55 8.46 8.21 3c9bB1 SER 205 HA -0.26 0.04 0.32 -0.75 4.49 3.83 3c9bB1 SER 205 HB2 -0.77 0.01 0.01 -0.04 3.95 3.16 3c9bB1 SER 205 HB3 -1.70 0.01 0.02 -0.04 3.93 2.21 3c9bB1 GLU 206 H -0.03 0.31 -0.35 -0.55 8.60 7.99 3c9bB1 GLU 206 HA 0.07 0.19 0.81 -0.75 4.29 4.61 3c9bB1 GLU 206 HB2 0.04 0.17 0.05 -0.04 2.09 2.31 3c9bB1 GLU 206 HB3 0.10 -0.07 0.01 -0.04 1.99 1.99 3c9bB1 GLU 206 HG2 0.08 0.02 -0.07 -0.04 2.34 2.33 3c9bB1 GLU 206 HG3 0.01 -0.06 -0.18 -0.04 2.34 2.07 3c9bB1 GLU 207 H 0.05 0.22 -0.09 -0.55 8.60 8.22 3c9bB1 GLU 207 HA 0.40 0.20 0.98 -0.75 4.29 5.11 3c9bB1 GLU 207 HB2 0.22 0.01 0.16 -0.04 2.09 2.44 3c9bB1 GLU 207 HB3 0.49 -0.04 0.02 -0.04 1.99 2.42 3c9bB1 GLU 207 HG2 0.22 0.05 -0.37 -0.04 2.34 2.19 3c9bB1 GLU 207 HG3 0.11 0.04 0.05 -0.04 2.34 2.49 3c9bB1 ILE 208 H -0.05 0.71 0.32 -0.55 8.25 8.68 3c9bB1 ILE 208 HA 0.09 -0.00 0.21 -0.75 4.18 3.72 3c9bB1 ILE 208 HB -0.30 0.00 0.16 -0.04 1.89 1.71 3c9bB1 ILE 208 HG12 -0.64 0.02 -0.02 -0.04 1.49 0.80 3c9bB1 ILE 208 HG13 -0.65 -0.06 0.02 -0.04 1.21 0.48 3c9bB1 ILE 208 HG23 0.03 0.01 -0.15 -0.04 0.93 0.77 3c9bB1 ILE 208 HD13 -1.20 -0.02 -0.14 -0.04 0.88 -0.52 3c9bB1 TYR 209 H 0.19 0.60 0.04 -0.55 8.29 8.58 3c9bB1 TYR 209 HA 0.36 0.03 0.52 -0.75 4.56 4.72 3c9bB1 TYR 209 HB2 -0.05 -0.10 0.00 -0.04 3.06 2.87 3c9bB1 TYR 209 HB3 -0.05 0.19 0.06 -0.04 2.98 3.15 3c9bB1 TYR 209 HD2 -0.03 0.05 -0.11 -0.04 7.15 7.02 3c9bB1 TYR 209 HE2 -0.49 0.11 0.08 -0.04 6.85 6.51 3c9bB1 PRO 210 HA -0.04 0.06 0.56 -0.51 4.44 4.52 3c9bB1 PRO 210 HB2 -1.24 0.07 -0.10 -0.04 2.28 0.97 3c9bB1 PRO 210 HB3 -0.38 -0.01 0.02 -0.04 2.02 1.61 3c9bB1 PRO 210 HG2 -0.10 0.10 -0.38 -0.04 2.03 1.61 3c9bB1 PRO 210 HG3 0.16 0.08 -0.06 -0.04 2.03 2.16 3c9bB1 PRO 210 HD2 0.04 -0.08 -0.73 -0.04 3.68 2.87 3c9bB1 PRO 210 HD3 0.21 0.17 -0.13 -0.04 3.65 3.87 3c9bB1 PHE 211 H 0.10 0.69 -0.27 -0.55 8.34 8.31 3c9bB1 PHE 211 HA 0.08 0.13 0.79 -0.75 4.62 4.87 3c9bB1 PHE 211 HB2 0.20 0.12 0.04 -0.04 3.15 3.46 3c9bB1 PHE 211 HB3 -0.09 -0.14 0.14 -0.04 3.06 2.93 3c9bB1 PHE 211 HD2 0.08 -0.03 0.00 -0.04 7.28 7.29 3c9bB1 PHE 211 HE2 0.05 0.02 0.02 -0.04 7.38 7.42 3c9bB1 PHE 211 HZ 0.04 -0.02 0.00 -0.04 7.32 7.30 3c9bB1 CYS 212 H 0.23 0.35 -0.27 -0.55 8.50 8.26 3c9bB1 CYS 212 HA 0.37 0.03 0.41 -0.75 4.58 4.63 3c9bB1 CYS 212 HB2 -0.12 -0.09 0.02 -0.04 2.97 2.74 3c9bB1 CYS 212 HB3 0.37 0.33 0.22 -0.04 2.97 3.84 3c9bB1 VAL 213 H 0.18 0.21 -0.21 -0.55 8.24 7.86 3c9bB1 VAL 213 HA 0.23 0.06 0.39 -0.75 4.13 4.05 3c9bB1 VAL 213 HB 0.10 0.02 0.04 -0.04 2.12 2.24 3c9bB1 VAL 213 HG13 0.08 0.00 -0.05 -0.04 0.97 0.97 3c9bB1 VAL 213 HG23 0.09 0.03 0.03 -0.04 0.95 1.05 3c9bB1 LYS 214 H 0.10 0.18 -0.19 -0.55 8.42 7.95 3c9bB1 LYS 214 HA -0.02 0.02 0.48 -0.75 4.32 4.05 3c9bB1 LYS 214 HB2 -0.19 0.21 0.12 -0.04 1.87 1.97 3c9bB1 LYS 214 HB3 -0.21 -0.02 0.02 -0.04 1.79 1.54 3c9bB1 LYS 214 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 3c9bB1 LYS 214 HG3 0.09 0.00 0.08 -0.04 1.46 1.59 3c9bB1 LYS 214 HD2 -0.33 0.02 0.02 -0.04 1.69 1.36 3c9bB1 LYS 214 HD3 -0.16 -0.02 0.01 -0.04 1.68 1.46 3c9bB1 LYS 214 HE2 0.10 0.05 0.01 -0.04 2.99 3.10 3c9bB1 LYS 214 HE3 -0.28 -0.01 0.00 -0.04 2.99 2.66 3c9bB1 TYR 215 H 0.08 0.45 -0.21 -0.55 8.29 8.06 3c9bB1 TYR 215 HA -0.02 0.03 0.45 -0.75 4.56 4.27 3c9bB1 TYR 215 HB2 0.00 0.16 0.16 -0.04 3.06 3.35 3c9bB1 TYR 215 HB3 -0.00 0.00 0.01 -0.04 2.98 2.95 3c9bB1 TYR 215 HD2 0.08 0.06 -0.22 -0.04 7.15 7.02 3c9bB1 TYR 215 HE2 0.08 -0.01 -0.17 -0.04 6.85 6.72 3c9bB1 TYR 216 H 0.09 0.50 -0.06 -0.55 8.29 8.27 3c9bB1 TYR 216 HA -0.17 0.07 0.47 -0.75 4.56 4.18 3c9bB1 TYR 216 HB2 -0.74 0.05 0.07 -0.04 3.06 2.40 3c9bB1 TYR 216 HB3 -0.14 0.04 0.12 -0.04 2.98 2.97 3c9bB1 TYR 216 HD2 -0.25 0.06 -0.11 -0.04 7.15 6.80 3c9bB1 TYR 216 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 3c9bB1 ALA 217 H 0.08 0.59 -0.07 -0.55 8.40 8.45 3c9bB1 ALA 217 HA -0.03 0.04 0.51 -0.75 4.34 4.10 3c9bB1 ALA 217 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 3c9bB1 GLU 218 H -0.04 0.39 -0.32 -0.55 8.60 8.08 3c9bB1 GLU 218 HA -0.06 -0.02 0.54 -0.75 4.29 4.00 3c9bB1 GLU 218 HB2 -0.07 0.10 0.14 -0.04 2.09 2.23 3c9bB1 GLU 218 HB3 -0.01 0.15 0.12 -0.04 1.99 2.21 3c9bB1 GLU 218 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.21 3c9bB1 GLU 218 HG3 -0.05 -0.07 0.06 -0.04 2.34 2.24 3c9bB1 ALA 219 H -0.12 0.38 -0.23 -0.55 8.40 7.89 3c9bB1 ALA 219 HA -0.09 0.08 0.55 -0.75 4.34 4.12 3c9bB1 ALA 219 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 3c9bB1 GLN 220 H -0.21 0.13 -0.49 -0.55 8.47 7.35 3c9bB1 GLN 220 HA -0.18 0.02 0.57 -0.75 4.36 4.02 3c9bB1 GLN 220 HB2 -0.26 0.06 0.13 -0.04 2.15 2.05 3c9bB1 GLN 220 HB3 -0.10 0.14 0.16 -0.04 2.02 2.18 3c9bB1 GLN 220 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.26 3c9bB1 GLN 220 HG3 -0.06 -0.01 -0.10 -0.04 2.39 2.19 3c9bB1 GLN 220 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 3c9bB1 GLN 220 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 3c9bB1 ARG 221 H -0.08 0.35 -0.19 -0.55 8.46 7.98 3c9bB1 ARG 221 HA -0.05 0.13 0.55 -0.75 4.34 4.21 3c9bB1 ARG 221 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.81 3c9bB1 ARG 221 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 3c9bB1 ARG 221 HG2 -0.05 0.14 0.20 -0.04 1.67 1.91 3c9bB1 ARG 221 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.65 3c9bB1 ARG 221 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3c9bB1 ARG 221 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09