============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 3 0.840 45.428 3.745 45.139 -99.200 -91.000 TYR 10 0.840 33.713 16.594 58.368 -99.200 -91.000 TYR 12 0.840 28.466 9.881 56.981 -99.200 -91.000 TYR 18 0.840 27.203 27.569 56.938 -99.200 -91.000 HIS 27 0.900 30.956 14.547 47.296 -99.200 -91.000 HIS 28 0.900 33.149 8.789 53.420 -99.200 -91.000 HIS 31 0.900 28.616 10.261 43.563 -99.200 -91.000 HIS 32 0.900 36.975 9.399 48.799 -99.200 -91.000 TYR 35 0.840 35.141 9.304 42.377 -99.200 -91.000 PHE 55 1.000 52.058 -4.333 28.942 -99.200 -91.000 PHE 67 1.000 36.559 9.384 36.588 -99.200 -91.000 HIS 72 0.900 41.665 7.440 47.633 -99.200 -91.000 HIS 75 0.900 35.638 13.166 45.448 -99.200 -91.000 PHE 78 1.000 34.788 18.757 48.960 -99.200 -91.000 TRP 79 1.040 35.960 13.000 52.007 -99.200 -91.000 TRP6 79 1.020 33.972 13.920 51.114 -99.200 -91.000 PHE 103 1.000 53.450 33.042 46.563 -99.200 -91.000 PHE 104 1.000 46.301 33.381 45.187 -99.200 -91.000 PHE 107 1.000 40.321 34.765 52.993 -99.200 -91.000 PHE 114 1.000 39.019 27.788 45.599 -99.200 -91.000 TRP 126 1.040 37.538 18.097 41.650 -99.200 -91.000 TRP6 126 1.020 37.171 17.597 43.930 -99.200 -91.000 TRP 131 1.040 54.635 24.435 47.050 -99.200 -91.000 TRP6 131 1.020 55.070 26.675 47.658 -99.200 -91.000 PHE 143 1.000 42.844 20.022 40.128 -99.200 -91.000 TYR 144 0.840 39.235 21.950 31.883 -99.200 -91.000 HIS 146 0.900 36.810 13.223 40.046 -99.200 -91.000 TRP 163 1.040 33.219 16.134 39.382 -99.200 -91.000 TRP6 163 1.020 32.873 14.104 38.220 -99.200 -91.000 HIS 165 0.900 29.671 14.103 42.615 -99.200 -91.000 PHE 167 1.000 26.557 22.284 42.172 -99.200 -91.000 TYR 168 0.840 21.023 20.040 40.022 -99.200 -91.000 TYR 171 0.840 23.807 25.277 48.622 -99.200 -91.000 TYR 178 0.840 29.126 23.416 46.548 -99.200 -91.000 TRP 182 1.040 33.739 24.458 50.242 -99.200 -91.000 TRP6 182 1.020 35.611 25.716 49.540 -99.200 -91.000 TRP 183 1.040 34.409 31.057 49.673 -99.200 -91.000 TRP6 183 1.020 36.710 30.527 49.513 -99.200 -91.000 TRP 188 1.040 40.404 29.375 56.036 -99.200 -91.000 TRP6 188 1.020 41.337 29.448 53.865 -99.200 -91.000 PHE 195 1.000 52.445 27.797 52.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bs3A1 ALA 1 HA -0.03 -0.10 0.17 -0.75 4.34 3.63 1bs3A1 ALA 1 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 1bs3A1 VAL 2 H -0.09 0.03 0.09 -0.55 8.24 7.72 1bs3A1 VAL 2 HA -0.17 0.11 0.45 -0.75 4.13 3.77 1bs3A1 VAL 2 HB -0.44 -0.07 0.13 -0.04 2.12 1.69 1bs3A1 VAL 2 HG13 -0.73 0.00 -0.09 -0.04 0.97 0.12 1bs3A1 VAL 2 HG23 -0.13 -0.00 0.04 -0.04 0.95 0.81 1bs3A1 TYR 3 H -0.06 0.02 -0.00 -0.55 8.29 7.70 1bs3A1 TYR 3 HA 0.06 0.21 0.85 -0.75 4.56 4.92 1bs3A1 TYR 3 HB2 -0.06 -0.01 0.05 -0.04 3.06 3.00 1bs3A1 TYR 3 HB3 -0.16 0.05 -0.00 -0.04 2.98 2.82 1bs3A1 TYR 3 HD2 0.12 0.02 -0.11 -0.04 7.15 7.13 1bs3A1 TYR 3 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 1bs3A1 THR 4 H 0.17 0.26 0.14 -0.55 8.28 8.30 1bs3A1 THR 4 HA -0.02 0.14 0.80 -0.75 4.39 4.56 1bs3A1 THR 4 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 1bs3A1 THR 4 HG23 0.01 0.02 -0.32 -0.04 1.22 0.90 1bs3A1 LEU 5 H -0.06 0.12 0.07 -0.55 8.37 7.95 1bs3A1 LEU 5 HA -0.22 0.13 0.54 -0.75 4.35 4.05 1bs3A1 LEU 5 HB2 -0.18 -0.06 0.06 -0.04 1.64 1.42 1bs3A1 LEU 5 HB3 -0.10 -0.04 0.13 -0.04 1.64 1.59 1bs3A1 LEU 5 HG -0.26 -0.06 -0.04 -0.04 1.64 1.23 1bs3A1 LEU 5 HD13 -0.18 0.03 -0.25 -0.04 0.93 0.49 1bs3A1 LEU 5 HD23 -0.65 0.04 -0.09 -0.04 0.89 0.16 1bs3A1 PRO 6 HA 0.07 0.03 0.55 -0.51 4.44 4.58 1bs3A1 PRO 6 HB2 0.18 0.14 0.02 -0.04 2.28 2.57 1bs3A1 PRO 6 HB3 0.16 0.01 0.10 -0.04 2.02 2.24 1bs3A1 PRO 6 HG2 0.42 -0.00 0.03 -0.04 2.03 2.44 1bs3A1 PRO 6 HG3 0.38 0.02 0.09 -0.04 2.03 2.49 1bs3A1 PRO 6 HD2 -0.17 -0.01 0.24 -0.04 3.68 3.70 1bs3A1 PRO 6 HD3 0.26 0.30 0.28 -0.04 3.65 4.45 1bs3A1 GLU 7 H 0.03 0.08 0.13 -0.55 8.60 8.29 1bs3A1 GLU 7 HA 0.01 0.08 0.66 -0.75 4.29 4.28 1bs3A1 GLU 7 HB2 -0.05 -0.02 0.10 -0.04 2.09 2.08 1bs3A1 GLU 7 HB3 -0.14 0.10 0.03 -0.04 1.99 1.94 1bs3A1 GLU 7 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1bs3A1 GLU 7 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1bs3A1 LEU 8 H -0.64 0.03 0.12 -0.55 8.37 7.34 1bs3A1 LEU 8 HA -0.56 0.16 0.50 -0.75 4.35 3.69 1bs3A1 LEU 8 HB2 -0.84 -0.02 0.14 -0.04 1.64 0.88 1bs3A1 LEU 8 HB3 -1.01 0.04 0.05 -0.04 1.64 0.68 1bs3A1 LEU 8 HG -1.60 -0.04 0.05 -0.04 1.64 0.01 1bs3A1 LEU 8 HD13 -0.90 -0.01 -0.04 -0.04 0.93 -0.06 1bs3A1 LEU 8 HD23 -1.28 0.02 0.00 -0.04 0.89 -0.41 1bs3A1 PRO 9 HA -0.19 0.09 0.51 -0.51 4.44 4.34 1bs3A1 PRO 9 HB2 -0.04 0.01 0.17 -0.04 2.28 2.37 1bs3A1 PRO 9 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1bs3A1 PRO 9 HG2 -0.44 0.08 -0.03 -0.04 2.03 1.60 1bs3A1 PRO 9 HG3 -0.04 0.07 -0.01 -0.04 2.03 2.01 1bs3A1 PRO 9 HD2 -0.82 0.06 0.15 -0.04 3.68 3.02 1bs3A1 PRO 9 HD3 -0.21 0.18 0.13 -0.04 3.65 3.71 1bs3A1 TYR 10 H -0.73 0.17 -0.63 -0.55 8.29 6.55 1bs3A1 TYR 10 HA -0.09 0.08 0.50 -0.75 4.56 4.31 1bs3A1 TYR 10 HB2 -0.06 -0.10 0.08 -0.04 3.06 2.93 1bs3A1 TYR 10 HB3 -0.05 0.15 0.01 -0.04 2.98 3.05 1bs3A1 TYR 10 HD2 -0.09 0.14 -0.29 -0.04 7.15 6.87 1bs3A1 TYR 10 HE2 -0.06 0.21 -0.05 -0.04 6.85 6.91 1bs3A1 ASP 11 H 0.08 0.13 0.13 -0.55 8.40 8.19 1bs3A1 ASP 11 HA -0.10 0.11 0.47 -0.75 4.63 4.37 1bs3A1 ASP 11 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 1bs3A1 ASP 11 HB3 0.05 -0.00 0.10 -0.04 2.70 2.81 1bs3A1 TYR 12 H 0.09 0.16 0.18 -0.55 8.29 8.18 1bs3A1 TYR 12 HA 0.03 0.18 0.38 -0.75 4.56 4.39 1bs3A1 TYR 12 HB2 0.00 -0.04 0.11 -0.04 3.06 3.10 1bs3A1 TYR 12 HB3 0.01 0.05 0.09 -0.04 2.98 3.09 1bs3A1 TYR 12 HD2 -0.05 -0.04 -0.10 -0.04 7.15 6.91 1bs3A1 TYR 12 HE2 -0.11 0.03 0.04 -0.04 6.85 6.76 1bs3A1 SER 13 H 0.12 0.07 -0.28 -0.55 8.46 7.83 1bs3A1 SER 13 HA 0.10 0.16 0.87 -0.75 4.49 4.86 1bs3A1 SER 13 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1bs3A1 SER 13 HB3 0.08 -0.05 0.04 -0.04 3.93 3.95 1bs3A1 ALA 14 H 0.06 0.48 -0.38 -0.55 8.40 8.02 1bs3A1 ALA 14 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1bs3A1 ALA 14 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1bs3A1 LEU 15 H -0.01 0.09 -0.40 -0.55 8.37 7.50 1bs3A1 LEU 15 HA -0.03 0.20 0.69 -0.75 4.35 4.45 1bs3A1 LEU 15 HB2 0.07 0.07 -0.03 -0.04 1.64 1.72 1bs3A1 LEU 15 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 1bs3A1 LEU 15 HG -0.36 -0.06 -0.16 -0.04 1.64 1.03 1bs3A1 LEU 15 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 1bs3A1 LEU 15 HD23 -0.48 0.05 -0.38 -0.04 0.89 0.03 1bs3A1 GLU 16 H 0.04 0.27 -0.32 -0.55 8.60 8.04 1bs3A1 GLU 16 HA 0.04 -0.09 0.25 -0.75 4.29 3.74 1bs3A1 GLU 16 HB2 0.01 0.14 0.05 -0.04 2.09 2.26 1bs3A1 GLU 16 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.94 1bs3A1 GLU 16 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.26 1bs3A1 GLU 16 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 1bs3A1 PRO 17 HA -0.07 -0.03 0.26 -0.51 4.44 4.09 1bs3A1 PRO 17 HB2 -0.17 0.03 0.07 -0.04 2.28 2.16 1bs3A1 PRO 17 HB3 -0.13 0.00 0.09 -0.04 2.02 1.94 1bs3A1 PRO 17 HG2 -0.87 0.06 -0.03 -0.04 2.03 1.16 1bs3A1 PRO 17 HG3 -0.29 0.02 0.06 -0.04 2.03 1.79 1bs3A1 PRO 17 HD2 -0.40 0.15 0.25 -0.04 3.68 3.64 1bs3A1 PRO 17 HD3 -0.15 0.08 0.24 -0.04 3.65 3.78 1bs3A1 TYR 18 H -0.15 0.34 0.02 -0.55 8.29 7.95 1bs3A1 TYR 18 HA 0.22 0.04 0.45 -0.75 4.56 4.52 1bs3A1 TYR 18 HB2 0.09 0.15 0.07 -0.04 3.06 3.32 1bs3A1 TYR 18 HB3 0.14 0.01 -0.09 -0.04 2.98 3.00 1bs3A1 TYR 18 HD2 0.07 0.06 -0.00 -0.04 7.15 7.24 1bs3A1 TYR 18 HE2 0.05 -0.01 0.01 -0.04 6.85 6.85 1bs3A1 ILE 19 H 0.23 0.39 -0.30 -0.55 8.25 8.02 1bs3A1 ILE 19 HA 0.37 0.13 0.76 -0.75 4.18 4.69 1bs3A1 ILE 19 HB 0.26 -0.03 -0.01 -0.04 1.89 2.07 1bs3A1 ILE 19 HG12 0.55 0.08 -0.04 -0.04 1.49 2.04 1bs3A1 ILE 19 HG13 0.38 -0.04 -0.48 -0.04 1.21 1.03 1bs3A1 ILE 19 HG23 0.39 0.02 -0.08 -0.04 0.93 1.22 1bs3A1 ILE 19 HD13 0.50 0.01 -0.05 -0.04 0.88 1.29 1bs3A1 SER 20 H 0.17 0.16 0.02 -0.55 8.46 8.26 1bs3A1 SER 20 HA 0.09 0.11 0.41 -0.75 4.49 4.34 1bs3A1 SER 20 HB2 0.06 -0.10 0.11 -0.04 3.95 3.97 1bs3A1 SER 20 HB3 0.04 0.18 0.08 -0.04 3.93 4.19 1bs3A1 GLY 21 H 0.08 0.18 0.19 -0.55 8.43 8.33 1bs3A1 GLY 21 HA2 0.16 0.48 0.47 -0.51 4.01 4.62 1bs3A1 GLY 21 HA3 0.11 -0.00 0.18 -0.51 4.01 3.79 1bs3A1 GLU 22 H 0.07 0.07 -0.21 -0.55 8.60 7.98 1bs3A1 GLU 22 HA 0.04 0.10 0.41 -0.75 4.29 4.08 1bs3A1 GLU 22 HB2 0.03 0.03 0.07 -0.04 2.09 2.19 1bs3A1 GLU 22 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 1bs3A1 GLU 22 HG2 0.05 -0.01 -0.20 -0.04 2.34 2.15 1bs3A1 GLU 22 HG3 0.03 0.02 0.02 -0.04 2.34 2.36 1bs3A1 ILE 23 H 0.13 0.12 -0.30 -0.55 8.25 7.66 1bs3A1 ILE 23 HA 0.16 0.05 0.43 -0.75 4.18 4.07 1bs3A1 ILE 23 HB 0.23 0.13 0.08 -0.04 1.89 2.29 1bs3A1 ILE 23 HG12 0.11 -0.00 -0.05 -0.04 1.49 1.51 1bs3A1 ILE 23 HG13 0.11 -0.11 -0.04 -0.04 1.21 1.12 1bs3A1 ILE 23 HG23 0.27 0.10 -0.10 -0.04 0.93 1.16 1bs3A1 ILE 23 HD13 0.14 0.01 -0.09 -0.04 0.88 0.90 1bs3A1 MET 24 H 0.23 0.44 -0.14 -0.55 8.47 8.46 1bs3A1 MET 24 HA 0.37 0.04 0.30 -0.75 4.52 4.47 1bs3A1 MET 24 HB2 0.26 0.07 0.23 -0.04 2.15 2.66 1bs3A1 MET 24 HB3 0.19 -0.04 0.09 -0.04 2.03 2.22 1bs3A1 MET 24 HG2 0.25 0.17 -0.03 -0.04 2.63 2.98 1bs3A1 MET 24 HG3 0.20 0.09 0.01 -0.04 2.56 2.82 1bs3A1 MET 24 HE3 0.19 0.01 -0.02 -0.04 2.10 2.24 1bs3A1 GLU 25 H 0.14 0.50 -0.32 -0.55 8.60 8.37 1bs3A1 GLU 25 HA -0.05 0.02 0.45 -0.75 4.29 3.95 1bs3A1 GLU 25 HB2 -0.04 0.10 0.18 -0.04 2.09 2.29 1bs3A1 GLU 25 HB3 -0.18 -0.03 -0.01 -0.04 1.99 1.72 1bs3A1 GLU 25 HG2 -1.08 -0.05 0.06 -0.04 2.34 1.22 1bs3A1 GLU 25 HG3 -0.15 0.20 0.08 -0.04 2.34 2.43 1bs3A1 LEU 26 H 0.11 0.50 -0.00 -0.55 8.37 8.43 1bs3A1 LEU 26 HA 0.05 0.02 0.46 -0.75 4.35 4.13 1bs3A1 LEU 26 HB2 0.17 0.10 0.21 -0.04 1.64 2.08 1bs3A1 LEU 26 HB3 0.13 -0.06 0.01 -0.04 1.64 1.69 1bs3A1 LEU 26 HG 0.05 0.09 0.11 -0.04 1.64 1.85 1bs3A1 LEU 26 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.94 1bs3A1 LEU 26 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1bs3A1 HIS 27 H 0.38 0.82 -0.05 -0.55 8.41 9.02 1bs3A1 HIS 27 HA 0.35 -0.08 0.36 -0.75 4.63 4.51 1bs3A1 HIS 27 HB2 0.40 0.18 0.07 -0.04 3.26 3.87 1bs3A1 HIS 27 HB3 0.60 0.07 0.04 -0.04 3.20 3.86 1bs3A1 HIS 27 HD2 0.12 -0.12 0.05 -0.04 6.97 6.98 1bs3A1 HIS 27 HE1 0.14 0.02 -0.02 -0.04 7.75 7.85 1bs3A1 HIS 28 H 0.35 0.55 -0.16 -0.55 8.41 8.60 1bs3A1 HIS 28 HA 0.40 0.06 0.64 -0.75 4.63 4.98 1bs3A1 HIS 28 HB2 -0.77 0.01 0.11 -0.04 3.26 2.57 1bs3A1 HIS 28 HB3 0.00 0.08 0.22 -0.04 3.20 3.46 1bs3A1 HIS 28 HD2 -0.91 0.01 -0.05 -0.04 6.97 5.97 1bs3A1 HIS 28 HE1 -0.07 -0.03 -0.06 -0.04 7.75 7.54 1bs3A1 ASP 29 H 0.22 0.53 0.12 -0.55 8.40 8.73 1bs3A1 ASP 29 HA 0.01 0.07 0.47 -0.75 4.63 4.43 1bs3A1 ASP 29 HB2 0.02 0.15 0.13 -0.04 2.71 2.98 1bs3A1 ASP 29 HB3 0.01 -0.05 0.06 -0.04 2.70 2.67 1bs3A1 LYS 30 H 0.03 0.43 -0.19 -0.55 8.42 8.14 1bs3A1 LYS 30 HA -0.11 0.20 1.00 -0.75 4.32 4.65 1bs3A1 LYS 30 HB2 -0.19 0.16 0.21 -0.04 1.87 2.01 1bs3A1 LYS 30 HB3 -0.25 -0.06 0.01 -0.04 1.79 1.45 1bs3A1 LYS 30 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.33 1bs3A1 LYS 30 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.29 1bs3A1 LYS 30 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 1bs3A1 LYS 30 HD3 -0.08 0.16 -0.14 -0.04 1.68 1.58 1bs3A1 LYS 30 HE2 -0.05 -0.02 -0.11 -0.04 2.99 2.77 1bs3A1 LYS 30 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1bs3A1 HIS 31 H -0.03 0.43 0.13 -0.55 8.41 8.39 1bs3A1 HIS 31 HA -0.34 0.01 0.43 -0.75 4.63 3.98 1bs3A1 HIS 31 HB2 0.04 0.27 0.28 -0.04 3.26 3.80 1bs3A1 HIS 31 HB3 -0.34 -0.04 0.02 -0.04 3.20 2.80 1bs3A1 HIS 31 HD2 -0.06 0.02 -0.26 -0.04 6.97 6.62 1bs3A1 HIS 31 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 1bs3A1 HIS 32 H 0.12 0.59 0.10 -0.55 8.41 8.68 1bs3A1 HIS 32 HA -0.13 -0.00 0.38 -0.75 4.63 4.12 1bs3A1 HIS 32 HB2 0.25 0.04 0.19 -0.04 3.26 3.70 1bs3A1 HIS 32 HB3 -0.04 0.26 0.17 -0.04 3.20 3.55 1bs3A1 HIS 32 HD2 0.15 -0.17 0.09 -0.04 6.97 6.99 1bs3A1 HIS 32 HE1 0.43 0.03 -0.10 -0.04 7.75 8.07 1bs3A1 LYS 33 H -0.10 0.24 -0.50 -0.55 8.42 7.51 1bs3A1 LYS 33 HA -0.16 0.00 0.32 -0.75 4.32 3.73 1bs3A1 LYS 33 HB2 -0.13 0.09 0.05 -0.04 1.87 1.85 1bs3A1 LYS 33 HB3 -0.12 0.15 -0.01 -0.04 1.79 1.77 1bs3A1 LYS 33 HG2 -0.08 -0.07 -0.22 -0.04 1.46 1.04 1bs3A1 LYS 33 HG3 -0.09 -0.07 0.05 -0.04 1.46 1.30 1bs3A1 LYS 33 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.53 1bs3A1 LYS 33 HD3 -0.06 0.03 0.07 -0.04 1.68 1.68 1bs3A1 LYS 33 HE2 -0.09 0.25 0.21 -0.04 2.99 3.33 1bs3A1 LYS 33 HE3 -0.07 -0.10 0.02 -0.04 2.99 2.80 1bs3A1 ALA 34 H -0.24 0.46 -0.33 -0.55 8.40 7.75 1bs3A1 ALA 34 HA -0.09 -0.02 0.40 -0.75 4.34 3.88 1bs3A1 ALA 34 HB3 -0.25 0.06 0.11 -0.04 1.41 1.28 1bs3A1 TYR 35 H -0.39 0.44 -0.20 -0.55 8.29 7.60 1bs3A1 TYR 35 HA -0.02 -0.04 0.48 -0.75 4.56 4.22 1bs3A1 TYR 35 HB2 -0.00 0.16 0.03 -0.04 3.06 3.20 1bs3A1 TYR 35 HB3 -0.14 0.13 0.11 -0.04 2.98 3.05 1bs3A1 TYR 35 HD2 -0.24 -0.00 -0.08 -0.04 7.15 6.78 1bs3A1 TYR 35 HE2 -0.37 -0.05 -0.10 -0.04 6.85 6.29 1bs3A1 VAL 36 H -0.02 0.49 -0.19 -0.55 8.24 7.98 1bs3A1 VAL 36 HA -0.22 0.02 0.39 -0.75 4.13 3.58 1bs3A1 VAL 36 HB -0.14 0.13 0.10 -0.04 2.12 2.17 1bs3A1 VAL 36 HG13 -0.12 -0.07 -0.37 -0.04 0.97 0.38 1bs3A1 VAL 36 HG23 -0.51 0.05 -0.14 -0.04 0.95 0.31 1bs3A1 ASP 37 H -0.04 0.62 -0.04 -0.55 8.40 8.39 1bs3A1 ASP 37 HA 0.01 0.03 0.39 -0.75 4.63 4.31 1bs3A1 ASP 37 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 1bs3A1 ASP 37 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1bs3A1 GLY 38 H 0.05 0.60 -0.20 -0.55 8.43 8.33 1bs3A1 GLY 38 HA2 0.08 -0.01 0.45 -0.51 4.01 4.02 1bs3A1 GLY 38 HA3 0.12 0.08 0.32 -0.51 4.01 4.03 1bs3A1 ALA 39 H 0.04 0.61 -0.22 -0.55 8.40 8.29 1bs3A1 ALA 39 HA 0.07 0.01 0.46 -0.75 4.34 4.12 1bs3A1 ALA 39 HB3 -0.16 0.03 0.00 -0.04 1.41 1.24 1bs3A1 ASN 40 H 0.12 0.57 -0.16 -0.55 8.53 8.52 1bs3A1 ASN 40 HA 0.18 -0.01 0.50 -0.75 4.76 4.67 1bs3A1 ASN 40 HB2 0.07 0.15 0.20 -0.04 2.88 3.25 1bs3A1 ASN 40 HB3 0.05 -0.05 0.04 -0.04 2.79 2.79 1bs3A1 ASN 40 HD21 0.06 0.47 0.07 -0.04 7.03 7.59 1bs3A1 ASN 40 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.64 1bs3A1 THR 41 H 0.07 0.58 -0.14 -0.55 8.28 8.24 1bs3A1 THR 41 HA 0.04 0.01 0.45 -0.75 4.39 4.14 1bs3A1 THR 41 HB 0.06 0.09 0.15 -0.04 4.32 4.59 1bs3A1 THR 41 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.13 1bs3A1 ALA 42 H 0.09 0.56 -0.21 -0.55 8.40 8.28 1bs3A1 ALA 42 HA 0.07 -0.04 0.40 -0.75 4.34 4.02 1bs3A1 ALA 42 HB3 0.09 0.06 0.06 -0.04 1.41 1.59 1bs3A1 LEU 43 H 0.10 0.45 -0.23 -0.55 8.37 8.14 1bs3A1 LEU 43 HA 0.07 0.01 0.45 -0.75 4.35 4.14 1bs3A1 LEU 43 HB2 0.07 0.14 0.19 -0.04 1.64 2.00 1bs3A1 LEU 43 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 1bs3A1 LEU 43 HG 0.22 0.19 0.10 -0.04 1.64 2.11 1bs3A1 LEU 43 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1bs3A1 LEU 43 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 1bs3A1 ASP 44 H 0.05 0.51 -0.10 -0.55 8.40 8.31 1bs3A1 ASP 44 HA 0.02 0.03 0.46 -0.75 4.63 4.38 1bs3A1 ASP 44 HB2 0.03 0.13 0.21 -0.04 2.71 3.03 1bs3A1 ASP 44 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1bs3A1 LYS 45 H 0.04 0.60 -0.15 -0.55 8.42 8.35 1bs3A1 LYS 45 HA 0.01 0.02 0.47 -0.75 4.32 4.06 1bs3A1 LYS 45 HB2 0.04 0.19 0.19 -0.04 1.87 2.25 1bs3A1 LYS 45 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.69 1bs3A1 LYS 45 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.40 1bs3A1 LYS 45 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1bs3A1 LYS 45 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 1bs3A1 LYS 45 HD3 0.03 0.09 0.00 -0.04 1.68 1.75 1bs3A1 LYS 45 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1bs3A1 LYS 45 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1bs3A1 LEU 46 H 0.04 0.54 -0.14 -0.55 8.37 8.27 1bs3A1 LEU 46 HA 0.05 -0.02 0.48 -0.75 4.35 4.10 1bs3A1 LEU 46 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 1bs3A1 LEU 46 HB3 0.09 -0.04 0.03 -0.04 1.64 1.67 1bs3A1 LEU 46 HG 0.07 0.10 0.05 -0.04 1.64 1.81 1bs3A1 LEU 46 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1bs3A1 LEU 46 HD23 0.11 -0.03 -0.02 -0.04 0.89 0.91 1bs3A1 ALA 47 H 0.02 0.49 -0.23 -0.55 8.40 8.14 1bs3A1 ALA 47 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1bs3A1 ALA 47 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1bs3A1 GLU 48 H -0.01 0.48 -0.15 -0.55 8.60 8.37 1bs3A1 GLU 48 HA -0.03 0.03 0.45 -0.75 4.29 3.98 1bs3A1 GLU 48 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1bs3A1 GLU 48 HB3 -0.03 0.12 0.17 -0.04 1.99 2.21 1bs3A1 GLU 48 HG2 -0.05 -0.03 -0.12 -0.04 2.34 2.09 1bs3A1 GLU 48 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 1bs3A1 ALA 49 H -0.08 0.41 -0.28 -0.55 8.40 7.90 1bs3A1 ALA 49 HA -0.27 0.04 0.46 -0.75 4.34 3.82 1bs3A1 ALA 49 HB3 -0.28 0.03 0.10 -0.04 1.41 1.23 1bs3A1 ARG 50 H -0.09 0.49 -0.16 -0.55 8.46 8.14 1bs3A1 ARG 50 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1bs3A1 ARG 50 HB2 0.04 0.13 0.17 -0.04 1.90 2.19 1bs3A1 ARG 50 HB3 0.09 -0.02 0.02 -0.04 1.80 1.85 1bs3A1 ARG 50 HG2 0.40 -0.06 0.02 -0.04 1.67 1.99 1bs3A1 ARG 50 HG3 0.19 0.17 0.08 -0.04 1.67 2.07 1bs3A1 ARG 50 HD2 0.11 -0.02 0.00 -0.04 3.22 3.27 1bs3A1 ARG 50 HD3 0.13 -0.04 -0.01 -0.04 3.22 3.25 1bs3A1 ASP 51 H -0.05 0.45 -0.17 -0.55 8.40 8.07 1bs3A1 ASP 51 HA -0.01 0.02 0.40 -0.75 4.63 4.29 1bs3A1 ASP 51 HB2 -0.04 0.08 0.20 -0.04 2.71 2.91 1bs3A1 ASP 51 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.59 1bs3A1 LYS 52 H -0.11 0.47 -0.13 -0.55 8.42 8.09 1bs3A1 LYS 52 HA -0.04 0.13 0.67 -0.75 4.32 4.33 1bs3A1 LYS 52 HB2 -0.11 0.03 0.09 -0.04 1.87 1.84 1bs3A1 LYS 52 HB3 -0.06 -0.05 0.11 -0.04 1.79 1.74 1bs3A1 LYS 52 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.37 1bs3A1 LYS 52 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 1bs3A1 LYS 52 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 1bs3A1 LYS 52 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1bs3A1 LYS 52 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1bs3A1 LYS 52 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 1bs3A1 ALA 53 H -0.15 0.27 -0.48 -0.55 8.40 7.49 1bs3A1 ALA 53 HA -0.07 0.01 0.31 -0.75 4.34 3.84 1bs3A1 ALA 53 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1bs3A1 ASP 54 H -0.41 0.48 -0.10 -0.55 8.40 7.82 1bs3A1 ASP 54 HA -0.07 0.13 0.89 -0.75 4.63 4.83 1bs3A1 ASP 54 HB2 -0.08 0.17 -0.10 -0.04 2.71 2.66 1bs3A1 ASP 54 HB3 -0.15 0.01 0.12 -0.04 2.70 2.63 1bs3A1 PHE 55 H 0.13 0.27 -0.01 -0.55 8.34 8.19 1bs3A1 PHE 55 HA 0.01 0.19 0.81 -0.75 4.62 4.87 1bs3A1 PHE 55 HB2 0.01 0.06 0.06 -0.04 3.15 3.24 1bs3A1 PHE 55 HB3 0.01 -0.06 0.17 -0.04 3.06 3.14 1bs3A1 PHE 55 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 1bs3A1 PHE 55 HE2 0.01 0.05 -0.08 -0.04 7.38 7.31 1bs3A1 PHE 55 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 1bs3A1 GLY 56 H 0.03 0.18 -0.30 -0.55 8.43 7.80 1bs3A1 GLY 56 HA2 0.06 0.10 0.34 -0.51 4.01 4.01 1bs3A1 GLY 56 HA3 0.03 0.09 0.30 -0.51 4.01 3.91 1bs3A1 ALA 57 H 0.03 0.16 -0.25 -0.55 8.40 7.80 1bs3A1 ALA 57 HA 0.04 0.20 0.76 -0.75 4.34 4.58 1bs3A1 ALA 57 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1bs3A1 ILE 58 H 0.10 0.56 -0.41 -0.55 8.25 7.95 1bs3A1 ILE 58 HA 0.11 0.02 0.28 -0.75 4.18 3.83 1bs3A1 ILE 58 HB 0.20 0.11 0.16 -0.04 1.89 2.30 1bs3A1 ILE 58 HG12 0.04 0.05 -0.00 -0.04 1.49 1.53 1bs3A1 ILE 58 HG13 0.06 -0.04 -0.10 -0.04 1.21 1.09 1bs3A1 ILE 58 HG23 0.06 0.03 -0.00 -0.04 0.93 0.97 1bs3A1 ILE 58 HD13 0.17 -0.01 0.03 -0.04 0.88 1.03 1bs3A1 ASN 59 H 0.05 0.19 -0.21 -0.55 8.53 8.01 1bs3A1 ASN 59 HA 0.03 0.09 0.39 -0.75 4.76 4.52 1bs3A1 ASN 59 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 1bs3A1 ASN 59 HB3 0.02 0.03 0.00 -0.04 2.79 2.80 1bs3A1 ASN 59 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 1bs3A1 ASN 59 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 1bs3A1 LYS 60 H 0.04 0.20 -0.19 -0.55 8.42 7.91 1bs3A1 LYS 60 HA 0.03 0.06 0.50 -0.75 4.32 4.16 1bs3A1 LYS 60 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1bs3A1 LYS 60 HB3 0.03 0.13 0.20 -0.04 1.79 2.12 1bs3A1 LYS 60 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 1bs3A1 LYS 60 HG3 0.02 -0.01 0.03 -0.04 1.46 1.47 1bs3A1 LYS 60 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1bs3A1 LYS 60 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1bs3A1 LYS 60 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1bs3A1 LYS 60 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1bs3A1 LEU 61 H 0.05 0.59 -0.00 -0.55 8.37 8.46 1bs3A1 LEU 61 HA 0.06 0.01 0.37 -0.75 4.35 4.04 1bs3A1 LEU 61 HB2 0.07 0.06 0.04 -0.04 1.64 1.77 1bs3A1 LEU 61 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1bs3A1 LEU 61 HG 0.05 0.15 -0.06 -0.04 1.64 1.74 1bs3A1 LEU 61 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.73 1bs3A1 LEU 61 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1bs3A1 GLU 62 H 0.06 0.59 -0.18 -0.55 8.60 8.52 1bs3A1 GLU 62 HA 0.06 0.05 0.50 -0.75 4.29 4.14 1bs3A1 GLU 62 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 1bs3A1 GLU 62 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 1bs3A1 GLU 62 HG2 0.06 0.04 0.06 -0.04 2.34 2.46 1bs3A1 GLU 62 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.30 1bs3A1 LYS 63 H 0.05 0.41 -0.21 -0.55 8.42 8.11 1bs3A1 LYS 63 HA 0.08 0.06 0.62 -0.75 4.32 4.32 1bs3A1 LYS 63 HB2 0.04 0.06 0.15 -0.04 1.87 2.09 1bs3A1 LYS 63 HB3 0.04 0.11 0.19 -0.04 1.79 2.09 1bs3A1 LYS 63 HG2 0.06 -0.05 -0.13 -0.04 1.46 1.30 1bs3A1 LYS 63 HG3 0.07 -0.04 0.08 -0.04 1.46 1.53 1bs3A1 LYS 63 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1bs3A1 LYS 63 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1bs3A1 LYS 63 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1bs3A1 LYS 63 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1bs3A1 ASP 64 H 0.08 0.64 0.01 -0.55 8.40 8.58 1bs3A1 ASP 64 HA 0.17 -0.01 0.40 -0.75 4.63 4.43 1bs3A1 ASP 64 HB2 0.09 0.09 0.17 -0.04 2.71 3.01 1bs3A1 ASP 64 HB3 0.11 -0.00 -0.00 -0.04 2.70 2.77 1bs3A1 LEU 65 H 0.09 0.52 -0.22 -0.55 8.37 8.21 1bs3A1 LEU 65 HA 0.08 0.02 0.48 -0.75 4.35 4.18 1bs3A1 LEU 65 HB2 0.08 0.04 0.11 -0.04 1.64 1.84 1bs3A1 LEU 65 HB3 0.07 0.07 0.18 -0.04 1.64 1.92 1bs3A1 LEU 65 HG 0.05 -0.00 -0.18 -0.04 1.64 1.47 1bs3A1 LEU 65 HD13 0.11 -0.02 0.06 -0.04 0.93 1.03 1bs3A1 LEU 65 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.90 1bs3A1 ALA 66 H 0.08 0.54 -0.12 -0.55 8.40 8.35 1bs3A1 ALA 66 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1bs3A1 ALA 66 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1bs3A1 PHE 67 H 0.24 0.78 -0.06 -0.55 8.34 8.74 1bs3A1 PHE 67 HA 0.10 -0.07 0.41 -0.75 4.62 4.30 1bs3A1 PHE 67 HB2 0.11 -0.00 0.11 -0.04 3.15 3.32 1bs3A1 PHE 67 HB3 0.11 0.09 0.16 -0.04 3.06 3.37 1bs3A1 PHE 67 HD2 0.20 -0.02 -0.02 -0.04 7.28 7.39 1bs3A1 PHE 67 HE2 0.40 -0.02 -0.05 -0.04 7.38 7.67 1bs3A1 PHE 67 HZ 0.51 -0.01 -0.05 -0.04 7.32 7.73 1bs3A1 ASN 68 H 0.20 0.60 -0.05 -0.55 8.53 8.73 1bs3A1 ASN 68 HA -0.19 -0.02 0.56 -0.75 4.76 4.37 1bs3A1 ASN 68 HB2 0.10 0.23 0.05 -0.04 2.88 3.22 1bs3A1 ASN 68 HB3 0.07 0.15 0.07 -0.04 2.79 3.04 1bs3A1 ASN 68 HD21 0.29 -0.07 0.02 -0.04 7.03 7.23 1bs3A1 ASN 68 HD22 0.21 0.25 -0.01 -0.04 7.74 8.15 1bs3A1 LEU 69 H -0.05 0.70 -0.04 -0.55 8.37 8.43 1bs3A1 LEU 69 HA -0.22 0.02 0.48 -0.75 4.35 3.88 1bs3A1 LEU 69 HB2 -0.13 -0.02 0.15 -0.04 1.64 1.60 1bs3A1 LEU 69 HB3 -0.08 0.11 0.12 -0.04 1.64 1.75 1bs3A1 LEU 69 HG -0.13 -0.00 -0.16 -0.04 1.64 1.31 1bs3A1 LEU 69 HD13 -0.46 -0.02 0.05 -0.04 0.93 0.45 1bs3A1 LEU 69 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1bs3A1 ALA 70 H -0.15 0.57 -0.22 -0.55 8.40 8.06 1bs3A1 ALA 70 HA -0.23 0.03 0.41 -0.75 4.34 3.79 1bs3A1 ALA 70 HB3 -0.15 0.07 -0.06 -0.04 1.41 1.22 1bs3A1 GLY 71 H -0.53 0.44 -0.30 -0.55 8.43 7.50 1bs3A1 GLY 71 HA2 -1.36 -0.02 0.37 -0.51 4.01 2.49 1bs3A1 GLY 71 HA3 -1.59 0.04 0.30 -0.51 4.01 2.25 1bs3A1 HIS 72 H -0.17 0.52 -0.22 -0.55 8.41 7.99 1bs3A1 HIS 72 HA 0.09 0.00 0.40 -0.75 4.63 4.37 1bs3A1 HIS 72 HB2 -0.04 -0.00 -0.05 -0.04 3.26 3.13 1bs3A1 HIS 72 HB3 -0.21 0.11 0.18 -0.04 3.20 3.23 1bs3A1 HIS 72 HD2 -0.34 -0.02 -0.03 -0.04 6.97 6.53 1bs3A1 HIS 72 HE1 0.11 0.11 0.09 -0.04 7.75 8.01 1bs3A1 VAL 73 H -0.24 0.65 -0.08 -0.55 8.24 8.02 1bs3A1 VAL 73 HA -0.31 0.02 0.38 -0.75 4.13 3.47 1bs3A1 VAL 73 HB -0.26 0.07 0.17 -0.04 2.12 2.07 1bs3A1 VAL 73 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 1bs3A1 VAL 73 HG23 -0.18 0.03 0.03 -0.04 0.95 0.80 1bs3A1 ASN 74 H -0.48 0.71 -0.08 -0.55 8.53 8.13 1bs3A1 ASN 74 HA -0.63 0.01 0.34 -0.75 4.76 3.72 1bs3A1 ASN 74 HB2 -1.07 0.05 0.11 -0.04 2.88 1.93 1bs3A1 ASN 74 HB3 -2.92 -0.10 -0.06 -0.04 2.79 -0.33 1bs3A1 ASN 74 HD21 -0.41 0.29 0.04 -0.04 7.03 6.92 1bs3A1 ASN 74 HD22 -1.06 -0.13 -0.04 -0.04 7.74 6.47 1bs3A1 HIS 75 H -0.39 0.56 -0.20 -0.55 8.41 7.84 1bs3A1 HIS 75 HA -0.46 -0.00 0.54 -0.75 4.63 3.95 1bs3A1 HIS 75 HB2 -1.07 0.16 0.15 -0.04 3.26 2.47 1bs3A1 HIS 75 HB3 -0.96 -0.05 0.02 -0.04 3.20 2.17 1bs3A1 HIS 75 HD2 -0.64 -0.02 -0.03 -0.04 6.97 6.24 1bs3A1 HIS 75 HE1 -0.19 -0.07 -0.04 -0.04 7.75 7.41 1bs3A1 SER 76 H -0.17 0.57 -0.13 -0.55 8.46 8.18 1bs3A1 SER 76 HA 0.32 0.00 0.38 -0.75 4.49 4.44 1bs3A1 SER 76 HB2 -0.11 0.10 0.18 -0.04 3.95 4.09 1bs3A1 SER 76 HB3 0.06 -0.05 0.05 -0.04 3.93 3.94 1bs3A1 VAL 77 H -0.15 0.46 -0.27 -0.55 8.24 7.74 1bs3A1 VAL 77 HA 0.02 0.05 0.40 -0.75 4.13 3.84 1bs3A1 VAL 77 HB -0.12 0.09 0.06 -0.04 2.12 2.11 1bs3A1 VAL 77 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.67 1bs3A1 VAL 77 HG23 -0.07 0.06 -0.01 -0.04 0.95 0.89 1bs3A1 PHE 78 H -0.08 0.46 -0.15 -0.55 8.34 8.02 1bs3A1 PHE 78 HA 0.05 0.02 0.36 -0.75 4.62 4.29 1bs3A1 PHE 78 HB2 -0.08 0.11 0.12 -0.04 3.15 3.27 1bs3A1 PHE 78 HB3 -0.74 0.08 0.20 -0.04 3.06 2.56 1bs3A1 PHE 78 HD2 -0.46 0.15 0.01 -0.04 7.28 6.94 1bs3A1 PHE 78 HE2 0.19 0.01 0.06 -0.04 7.38 7.59 1bs3A1 PHE 78 HZ 0.25 0.04 0.03 -0.04 7.32 7.60 1bs3A1 TRP 79 H -0.22 0.57 -0.16 -0.55 7.97 7.61 1bs3A1 TRP 79 HA 0.01 -0.03 0.36 -0.75 4.62 4.22 1bs3A1 TRP 79 HB2 0.08 0.11 0.09 -0.04 3.23 3.47 1bs3A1 TRP 79 HB3 -0.04 -0.08 0.03 -0.04 3.23 3.10 1bs3A1 TRP 79 HD1 0.31 0.03 -0.08 -0.04 7.22 7.44 1bs3A1 TRP 79 HE1 0.97 -0.04 -0.09 -0.04 10.20 11.00 1bs3A1 TRP 79 HE3 0.05 0.05 -0.07 -0.04 7.59 7.58 1bs3A1 TRP 79 HZ2 0.13 -0.00 -0.16 -0.04 7.44 7.37 1bs3A1 TRP 79 HZ3 0.34 -0.02 -0.06 -0.04 7.13 7.35 1bs3A1 TRP 79 HH2 -0.36 -0.10 -0.15 -0.04 7.19 6.53 1bs3A1 LYS 80 H 0.21 0.33 -0.15 -0.55 8.42 8.26 1bs3A1 LYS 80 HA 0.14 0.11 0.61 -0.75 4.32 4.43 1bs3A1 LYS 80 HB2 0.09 0.11 0.15 -0.04 1.87 2.17 1bs3A1 LYS 80 HB3 0.07 -0.09 0.14 -0.04 1.79 1.88 1bs3A1 LYS 80 HG2 0.09 -0.03 0.05 -0.04 1.46 1.53 1bs3A1 LYS 80 HG3 0.17 0.10 0.10 -0.04 1.46 1.78 1bs3A1 LYS 80 HD2 0.08 0.03 0.03 -0.04 1.69 1.79 1bs3A1 LYS 80 HD3 0.06 -0.06 0.04 -0.04 1.68 1.69 1bs3A1 LYS 80 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1bs3A1 LYS 80 HE3 0.11 0.04 0.03 -0.04 2.99 3.12 1bs3A1 ASN 81 H 0.08 0.39 -0.31 -0.55 8.53 8.15 1bs3A1 ASN 81 HA -0.04 -0.03 0.49 -0.75 4.76 4.42 1bs3A1 ASN 81 HB2 0.10 0.23 0.15 -0.04 2.88 3.31 1bs3A1 ASN 81 HB3 0.01 -0.13 0.13 -0.04 2.79 2.76 1bs3A1 ASN 81 HD21 0.05 0.16 -0.04 -0.04 7.03 7.15 1bs3A1 ASN 81 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.59 1bs3A1 MET 82 H 0.07 0.34 -0.46 -0.55 8.47 7.88 1bs3A1 MET 82 HA -0.23 0.27 1.12 -0.75 4.52 4.94 1bs3A1 MET 82 HB2 0.06 0.03 0.05 -0.04 2.15 2.24 1bs3A1 MET 82 HB3 -0.16 -0.05 0.06 -0.04 2.03 1.84 1bs3A1 MET 82 HG2 -0.22 0.04 -0.16 -0.04 2.63 2.24 1bs3A1 MET 82 HG3 -0.13 0.13 -0.16 -0.04 2.56 2.36 1bs3A1 MET 82 HE3 -0.20 0.01 -0.09 -0.04 2.10 1.78 1bs3A1 ALA 83 H -0.21 0.69 0.24 -0.55 8.40 8.56 1bs3A1 ALA 83 HA -0.20 0.06 0.48 -0.75 4.34 3.92 1bs3A1 ALA 83 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.20 1bs3A1 PRO 84 HA -0.09 0.09 0.46 -0.51 4.44 4.40 1bs3A1 PRO 84 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.23 1bs3A1 PRO 84 HB3 -0.03 0.15 0.20 -0.04 2.02 2.29 1bs3A1 PRO 84 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 1bs3A1 PRO 84 HG3 -0.15 -0.02 0.03 -0.04 2.03 1.85 1bs3A1 PRO 84 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 1bs3A1 PRO 84 HD3 -0.23 0.12 0.12 -0.04 3.65 3.62 1bs3A1 LYS 85 H 0.02 0.12 0.22 -0.55 8.42 8.22 1bs3A1 LYS 85 HA -0.06 0.20 0.64 -0.75 4.32 4.34 1bs3A1 LYS 85 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1bs3A1 LYS 85 HB3 0.12 -0.06 0.15 -0.04 1.79 1.96 1bs3A1 LYS 85 HG2 0.02 -0.06 -0.08 -0.04 1.46 1.29 1bs3A1 LYS 85 HG3 -0.06 0.17 0.19 -0.04 1.46 1.71 1bs3A1 LYS 85 HD2 -0.13 0.01 0.06 -0.04 1.69 1.59 1bs3A1 LYS 85 HD3 0.17 -0.06 0.02 -0.04 1.68 1.78 1bs3A1 LYS 85 HE2 0.04 -0.05 0.02 -0.04 2.99 2.96 1bs3A1 LYS 85 HE3 -0.03 0.05 0.08 -0.04 2.99 3.05 1bs3A1 GLY 86 H -0.01 0.25 0.22 -0.55 8.43 8.33 1bs3A1 GLY 86 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1bs3A1 GLY 86 HA3 0.01 0.15 0.69 -0.51 4.01 4.35 1bs3A1 SER 87 H -0.02 0.60 -0.32 -0.55 8.46 8.18 1bs3A1 SER 87 HA 0.00 0.07 0.60 -0.75 4.49 4.41 1bs3A1 SER 87 HB2 -0.02 0.12 -0.02 -0.04 3.95 3.99 1bs3A1 SER 87 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1bs3A1 ALA 88 H -0.01 0.17 -0.14 -0.55 8.40 7.88 1bs3A1 ALA 88 HA 0.02 0.10 0.62 -0.75 4.34 4.33 1bs3A1 ALA 88 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 1bs3A1 PRO 89 HA 0.01 0.03 0.45 -0.51 4.44 4.43 1bs3A1 PRO 89 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 1bs3A1 PRO 89 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1bs3A1 PRO 89 HG2 0.04 -0.00 0.04 -0.04 2.03 2.07 1bs3A1 PRO 89 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1bs3A1 PRO 89 HD2 0.11 -0.07 0.16 -0.04 3.68 3.84 1bs3A1 PRO 89 HD3 0.04 0.18 0.20 -0.04 3.65 4.03 1bs3A1 GLU 90 H -0.02 0.08 0.21 -0.55 8.60 8.32 1bs3A1 GLU 90 HA 0.15 0.30 0.74 -0.75 4.29 4.72 1bs3A1 GLU 90 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.04 1bs3A1 GLU 90 HB3 0.01 0.02 0.16 -0.04 1.99 2.15 1bs3A1 GLU 90 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 1bs3A1 GLU 90 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 1bs3A1 ARG 91 H -0.21 0.07 -0.10 -0.55 8.46 7.67 1bs3A1 ARG 91 HA -1.22 0.22 0.68 -0.75 4.34 3.27 1bs3A1 ARG 91 HB2 -0.38 -0.10 -0.04 -0.04 1.90 1.34 1bs3A1 ARG 91 HB3 -0.69 0.08 -0.06 -0.04 1.80 1.09 1bs3A1 ARG 91 HG2 -1.22 0.03 0.08 -0.04 1.67 0.51 1bs3A1 ARG 91 HG3 -0.34 0.07 -0.22 -0.04 1.67 1.13 1bs3A1 ARG 91 HD2 -0.23 -0.03 -0.04 -0.04 3.22 2.88 1bs3A1 ARG 91 HD3 -0.40 -0.01 -0.01 -0.04 3.22 2.76 1bs3A1 PRO 92 HA -0.37 0.05 0.50 -0.51 4.44 4.11 1bs3A1 PRO 92 HB2 -0.37 -0.04 -0.18 -0.04 2.28 1.65 1bs3A1 PRO 92 HB3 -0.78 0.08 0.01 -0.04 2.02 1.28 1bs3A1 PRO 92 HG2 -0.76 -0.02 0.08 -0.04 2.03 1.29 1bs3A1 PRO 92 HG3 -0.91 0.07 0.01 -0.04 2.03 1.15 1bs3A1 PRO 92 HD2 -2.24 0.08 0.21 -0.04 3.68 1.68 1bs3A1 PRO 92 HD3 -3.01 0.21 0.08 -0.04 3.65 0.88 1bs3A1 THR 93 H -0.13 0.17 0.18 -0.55 8.28 7.95 1bs3A1 THR 93 HA -0.16 0.25 0.87 -0.75 4.39 4.60 1bs3A1 THR 93 HB -0.08 -0.11 0.17 -0.04 4.32 4.25 1bs3A1 THR 93 HG23 -0.16 0.06 -0.18 -0.04 1.22 0.91 1bs3A1 ASP 94 H -0.06 0.19 0.13 -0.55 8.40 8.12 1bs3A1 ASP 94 HA -0.01 0.11 0.35 -0.75 4.63 4.32 1bs3A1 ASP 94 HB2 0.02 0.11 0.02 -0.04 2.71 2.82 1bs3A1 ASP 94 HB3 0.02 -0.01 0.23 -0.04 2.70 2.90 1bs3A1 GLU 95 H 0.06 0.18 0.21 -0.55 8.60 8.51 1bs3A1 GLU 95 HA 0.09 0.09 0.40 -0.75 4.29 4.11 1bs3A1 GLU 95 HB2 0.19 0.01 0.14 -0.04 2.09 2.38 1bs3A1 GLU 95 HB3 0.29 0.08 0.00 -0.04 1.99 2.33 1bs3A1 GLU 95 HG2 0.05 0.09 0.04 -0.04 2.34 2.48 1bs3A1 GLU 95 HG3 0.06 0.02 0.04 -0.04 2.34 2.43 1bs3A1 LEU 96 H 0.10 0.18 -0.01 -0.55 8.37 8.09 1bs3A1 LEU 96 HA -0.37 0.11 0.38 -0.75 4.35 3.72 1bs3A1 LEU 96 HB2 0.10 0.04 0.10 -0.04 1.64 1.84 1bs3A1 LEU 96 HB3 0.01 0.04 0.10 -0.04 1.64 1.74 1bs3A1 LEU 96 HG -0.05 -0.04 -0.27 -0.04 1.64 1.25 1bs3A1 LEU 96 HD13 -0.19 0.01 -0.07 -0.04 0.93 0.64 1bs3A1 LEU 96 HD23 0.28 0.00 -0.15 -0.04 0.89 0.98 1bs3A1 GLY 97 H -0.07 0.39 -0.59 -0.55 8.43 7.62 1bs3A1 GLY 97 HA2 -0.18 0.04 0.15 -0.51 4.01 3.51 1bs3A1 GLY 97 HA3 -0.14 0.07 -0.06 -0.51 4.01 3.37 1bs3A1 ALA 98 H -0.03 0.46 -0.37 -0.55 8.40 7.92 1bs3A1 ALA 98 HA -0.04 0.02 0.36 -0.75 4.34 3.93 1bs3A1 ALA 98 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1bs3A1 ALA 99 H -0.02 0.53 -0.20 -0.55 8.40 8.17 1bs3A1 ALA 99 HA -0.07 0.04 0.41 -0.75 4.34 3.98 1bs3A1 ALA 99 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1bs3A1 ILE 100 H -0.00 0.58 -0.21 -0.55 8.25 8.07 1bs3A1 ILE 100 HA 0.41 0.05 0.34 -0.75 4.18 4.22 1bs3A1 ILE 100 HB -0.00 0.10 0.04 -0.04 1.89 1.99 1bs3A1 ILE 100 HG12 0.12 -0.01 -0.06 -0.04 1.49 1.50 1bs3A1 ILE 100 HG13 0.01 0.14 -0.02 -0.04 1.21 1.29 1bs3A1 ILE 100 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.66 1bs3A1 ILE 100 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 1bs3A1 ASP 101 H 0.01 0.48 -0.30 -0.55 8.40 8.04 1bs3A1 ASP 101 HA 0.05 -0.11 -0.01 -0.75 4.63 3.81 1bs3A1 ASP 101 HB2 -0.03 0.16 0.11 -0.04 2.71 2.90 1bs3A1 ASP 101 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.60 1bs3A1 GLU 102 H -0.12 0.42 -0.30 -0.55 8.60 8.06 1bs3A1 GLU 102 HA -0.16 0.03 0.46 -0.75 4.29 3.86 1bs3A1 GLU 102 HB2 -0.26 0.01 0.11 -0.04 2.09 1.90 1bs3A1 GLU 102 HB3 -0.71 0.10 0.20 -0.04 1.99 1.54 1bs3A1 GLU 102 HG2 -0.88 0.03 -0.18 -0.04 2.34 1.27 1bs3A1 GLU 102 HG3 -0.28 -0.05 0.05 -0.04 2.34 2.02 1bs3A1 PHE 103 H -0.10 0.49 -0.06 -0.55 8.34 8.12 1bs3A1 PHE 103 HA -0.13 0.17 0.75 -0.75 4.62 4.65 1bs3A1 PHE 103 HB2 -0.12 0.01 0.12 -0.04 3.15 3.12 1bs3A1 PHE 103 HB3 -0.39 0.09 0.21 -0.04 3.06 2.93 1bs3A1 PHE 103 HD2 0.04 0.04 0.01 -0.04 7.28 7.34 1bs3A1 PHE 103 HE2 0.20 0.02 0.02 -0.04 7.38 7.58 1bs3A1 PHE 103 HZ 0.21 0.13 0.09 -0.04 7.32 7.72 1bs3A1 PHE 104 H 0.20 0.24 -0.20 -0.55 8.34 8.03 1bs3A1 PHE 104 HA 0.08 0.21 0.91 -0.75 4.62 5.07 1bs3A1 PHE 104 HB2 0.06 0.15 0.02 -0.04 3.15 3.34 1bs3A1 PHE 104 HB3 0.05 -0.15 0.03 -0.04 3.06 2.94 1bs3A1 PHE 104 HD2 0.12 0.04 -0.02 -0.04 7.28 7.39 1bs3A1 PHE 104 HE2 0.16 -0.06 -0.11 -0.04 7.38 7.33 1bs3A1 PHE 104 HZ 0.15 -0.06 -0.41 -0.04 7.32 6.96 1bs3A1 GLY 105 H 0.08 0.36 -0.11 -0.55 8.43 8.22 1bs3A1 GLY 105 HA2 0.02 0.10 0.44 -0.51 4.01 4.07 1bs3A1 GLY 105 HA3 0.05 0.07 0.67 -0.51 4.01 4.29 1bs3A1 SER 106 H 0.11 0.37 -0.51 -0.55 8.46 7.87 1bs3A1 SER 106 HA 0.03 0.14 0.45 -0.75 4.49 4.36 1bs3A1 SER 106 HB2 0.01 -0.10 0.16 -0.04 3.95 3.98 1bs3A1 SER 106 HB3 0.01 0.27 -0.11 -0.04 3.93 4.06 1bs3A1 PHE 107 H 0.09 0.22 0.13 -0.55 8.34 8.22 1bs3A1 PHE 107 HA -0.19 0.13 0.40 -0.75 4.62 4.20 1bs3A1 PHE 107 HB2 -0.24 0.08 0.12 -0.04 3.15 3.06 1bs3A1 PHE 107 HB3 -0.20 -0.03 0.13 -0.04 3.06 2.93 1bs3A1 PHE 107 HD2 -0.34 -0.02 -0.00 -0.04 7.28 6.88 1bs3A1 PHE 107 HE2 -0.46 0.04 0.00 -0.04 7.38 6.92 1bs3A1 PHE 107 HZ -0.16 0.13 0.03 -0.04 7.32 7.29 1bs3A1 ASP 108 H -0.06 0.10 -0.08 -0.55 8.40 7.81 1bs3A1 ASP 108 HA -0.43 0.12 0.42 -0.75 4.63 3.98 1bs3A1 ASP 108 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1bs3A1 ASP 108 HB3 -0.12 0.06 -0.03 -0.04 2.70 2.57 1bs3A1 ASN 109 H -0.07 0.07 -0.35 -0.55 8.53 7.63 1bs3A1 ASN 109 HA -0.03 0.05 0.42 -0.75 4.76 4.44 1bs3A1 ASN 109 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1bs3A1 ASN 109 HB3 0.10 0.11 0.08 -0.04 2.79 3.04 1bs3A1 ASN 109 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1bs3A1 ASN 109 HD22 0.06 0.33 0.21 -0.04 7.74 8.29 1bs3A1 MET 110 H -0.14 0.38 -0.23 -0.55 8.47 7.94 1bs3A1 MET 110 HA -0.33 0.06 0.41 -0.75 4.52 3.90 1bs3A1 MET 110 HB2 -0.47 0.07 0.08 -0.04 2.15 1.78 1bs3A1 MET 110 HB3 -0.37 0.10 0.15 -0.04 2.03 1.88 1bs3A1 MET 110 HG2 -1.30 -0.01 -0.03 -0.04 2.63 1.25 1bs3A1 MET 110 HG3 -0.56 -0.02 -0.06 -0.04 2.56 1.89 1bs3A1 MET 110 HE3 0.24 -0.00 -0.07 -0.04 2.10 2.22 1bs3A1 LYS 111 H -0.50 0.54 -0.14 -0.55 8.42 7.76 1bs3A1 LYS 111 HA -0.28 0.02 0.36 -0.75 4.32 3.67 1bs3A1 LYS 111 HB2 -0.81 0.07 0.19 -0.04 1.87 1.28 1bs3A1 LYS 111 HB3 -0.62 -0.01 -0.04 -0.04 1.79 1.08 1bs3A1 LYS 111 HG2 -2.68 -0.01 0.03 -0.04 1.46 -1.25 1bs3A1 LYS 111 HG3 -1.70 0.01 0.02 -0.04 1.46 -0.25 1bs3A1 LYS 111 HD2 -1.19 0.06 -0.00 -0.04 1.69 0.52 1bs3A1 LYS 111 HD3 -1.20 -0.06 -0.04 -0.04 1.68 0.34 1bs3A1 LYS 111 HE2 -0.66 -0.01 -0.03 -0.04 2.99 2.25 1bs3A1 LYS 111 HE3 -1.41 0.01 -0.02 -0.04 2.99 1.53 1bs3A1 ALA 112 H -0.14 0.55 -0.17 -0.55 8.40 8.08 1bs3A1 ALA 112 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1bs3A1 ALA 112 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1bs3A1 GLN 113 H 0.05 0.57 -0.12 -0.55 8.47 8.43 1bs3A1 GLN 113 HA 0.09 0.01 0.43 -0.75 4.36 4.13 1bs3A1 GLN 113 HB2 0.15 0.06 0.14 -0.04 2.15 2.47 1bs3A1 GLN 113 HB3 0.17 0.09 0.16 -0.04 2.02 2.39 1bs3A1 GLN 113 HG2 0.17 -0.03 -0.14 -0.04 2.40 2.36 1bs3A1 GLN 113 HG3 0.12 -0.04 0.05 -0.04 2.39 2.47 1bs3A1 GLN 113 HE21 0.20 0.03 0.05 -0.04 6.97 7.21 1bs3A1 GLN 113 HE22 0.23 -0.04 0.01 -0.04 7.69 7.85 1bs3A1 PHE 114 H 0.26 0.66 -0.10 -0.55 8.34 8.61 1bs3A1 PHE 114 HA 0.09 -0.00 0.35 -0.75 4.62 4.31 1bs3A1 PHE 114 HB2 0.16 0.07 0.06 -0.04 3.15 3.40 1bs3A1 PHE 114 HB3 0.45 0.08 0.08 -0.04 3.06 3.62 1bs3A1 PHE 114 HD2 0.16 0.02 -0.26 -0.04 7.28 7.16 1bs3A1 PHE 114 HE2 -0.31 -0.01 -0.22 -0.04 7.38 6.80 1bs3A1 PHE 114 HZ -0.15 0.01 -0.30 -0.04 7.32 6.83 1bs3A1 THR 115 H 0.35 0.61 -0.21 -0.55 8.28 8.49 1bs3A1 THR 115 HA 0.23 0.01 0.44 -0.75 4.39 4.32 1bs3A1 THR 115 HB 0.18 0.09 0.14 -0.04 4.32 4.70 1bs3A1 THR 115 HG23 0.14 -0.03 -0.10 -0.04 1.22 1.19 1bs3A1 ALA 116 H 0.08 0.59 -0.12 -0.55 8.40 8.41 1bs3A1 ALA 116 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 1bs3A1 ALA 116 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1bs3A1 ALA 117 H -0.02 0.52 -0.25 -0.55 8.40 8.11 1bs3A1 ALA 117 HA -0.04 0.01 0.33 -0.75 4.34 3.88 1bs3A1 ALA 117 HB3 -0.13 0.02 0.03 -0.04 1.41 1.30 1bs3A1 ALA 118 H -0.16 0.37 -0.33 -0.55 8.40 7.73 1bs3A1 ALA 118 HA -0.22 0.03 0.36 -0.75 4.34 3.74 1bs3A1 ALA 118 HB3 -0.27 0.00 0.09 -0.04 1.41 1.19 1bs3A1 THR 119 H -0.07 0.57 -0.03 -0.55 8.28 8.21 1bs3A1 THR 119 HA -0.10 0.07 0.51 -0.75 4.39 4.12 1bs3A1 THR 119 HB -0.05 -0.09 0.05 -0.04 4.32 4.19 1bs3A1 THR 119 HG23 -0.06 -0.00 -0.07 -0.04 1.22 1.05 1bs3A1 GLY 120 H -0.05 0.40 -0.30 -0.55 8.43 7.93 1bs3A1 GLY 120 HA2 -0.03 0.03 0.45 -0.51 4.01 3.96 1bs3A1 GLY 120 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 1bs3A1 ILE 121 H -0.06 0.22 -0.44 -0.55 8.25 7.43 1bs3A1 ILE 121 HA -0.03 -0.04 0.26 -0.75 4.18 3.62 1bs3A1 ILE 121 HB -0.07 0.04 -0.03 -0.04 1.89 1.78 1bs3A1 ILE 121 HG12 0.03 -0.04 -0.06 -0.04 1.49 1.38 1bs3A1 ILE 121 HG13 -0.06 0.18 0.02 -0.04 1.21 1.31 1bs3A1 ILE 121 HG23 -0.05 -0.05 -0.45 -0.04 0.93 0.35 1bs3A1 ILE 121 HD13 -0.06 -0.02 -0.22 -0.04 0.88 0.54 1bs3A1 GLN 122 H -0.14 0.12 0.08 -0.55 8.47 7.99 1bs3A1 GLN 122 HA -0.10 0.12 0.80 -0.75 4.36 4.43 1bs3A1 GLN 122 HB2 -0.18 -0.04 0.23 -0.04 2.15 2.12 1bs3A1 GLN 122 HB3 -0.12 -0.06 0.11 -0.04 2.02 1.91 1bs3A1 GLN 122 HG2 -0.07 -0.01 0.01 -0.04 2.40 2.29 1bs3A1 GLN 122 HG3 -0.07 0.23 -0.01 -0.04 2.39 2.49 1bs3A1 GLN 122 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1bs3A1 GLN 122 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1bs3A1 GLY 123 H -0.13 0.34 0.02 -0.55 8.43 8.11 1bs3A1 GLY 123 HA2 -0.19 -0.04 0.29 -0.51 4.01 3.56 1bs3A1 GLY 123 HA3 -0.22 0.15 0.86 -0.51 4.01 4.29 1bs3A1 SER 124 H -0.42 0.05 0.17 -0.55 8.46 7.71 1bs3A1 SER 124 HA -0.58 0.16 0.62 -0.75 4.49 3.93 1bs3A1 SER 124 HB2 -1.23 -0.06 0.12 -0.04 3.95 2.75 1bs3A1 SER 124 HB3 -3.03 0.01 0.10 -0.04 3.93 0.97 1bs3A1 GLY 125 H -0.38 0.15 0.03 -0.55 8.43 7.69 1bs3A1 GLY 125 HA2 0.29 0.10 0.22 -0.51 4.01 4.11 1bs3A1 GLY 125 HA3 0.08 0.27 0.40 -0.51 4.01 4.26 1bs3A1 TRP 126 H 0.34 0.56 0.22 -0.55 7.97 8.55 1bs3A1 TRP 126 HA -0.14 0.18 1.03 -0.75 4.62 4.93 1bs3A1 TRP 126 HB2 -0.27 -0.07 -0.06 -0.04 3.23 2.79 1bs3A1 TRP 126 HB3 -0.37 0.08 -0.07 -0.04 3.23 2.83 1bs3A1 TRP 126 HD1 0.36 0.16 -0.29 -0.04 7.22 7.41 1bs3A1 TRP 126 HE1 0.64 -0.05 -0.12 -0.04 10.20 10.62 1bs3A1 TRP 126 HE3 -0.35 0.01 -0.38 -0.04 7.59 6.83 1bs3A1 TRP 126 HZ2 -0.93 -0.02 -0.08 -0.04 7.44 6.36 1bs3A1 TRP 126 HZ3 -0.80 0.05 -0.23 -0.04 7.13 6.12 1bs3A1 TRP 126 HH2 -1.47 0.01 -0.23 -0.04 7.19 5.46 1bs3A1 ALA 127 H -0.22 0.45 0.34 -0.55 8.40 8.43 1bs3A1 ALA 127 HA -0.38 0.20 0.82 -0.75 4.34 4.23 1bs3A1 ALA 127 HB3 -0.90 -0.01 0.09 -0.04 1.41 0.55 1bs3A1 SER 128 H -0.33 0.63 0.32 -0.55 8.46 8.54 1bs3A1 SER 128 HA 0.04 0.27 1.03 -0.75 4.49 5.08 1bs3A1 SER 128 HB2 -0.91 -0.02 -0.29 -0.04 3.95 2.69 1bs3A1 SER 128 HB3 -0.69 -0.03 -0.07 -0.04 3.93 3.11 1bs3A1 LEU 129 H 0.28 0.80 0.37 -0.55 8.37 9.27 1bs3A1 LEU 129 HA 0.29 0.25 0.94 -0.75 4.35 5.08 1bs3A1 LEU 129 HB2 0.36 0.00 0.08 -0.04 1.64 2.04 1bs3A1 LEU 129 HB3 0.24 -0.17 0.26 -0.04 1.64 1.94 1bs3A1 LEU 129 HG 0.28 0.03 -0.12 -0.04 1.64 1.79 1bs3A1 LEU 129 HD13 0.24 0.04 -0.10 -0.04 0.93 1.07 1bs3A1 LEU 129 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1bs3A1 VAL 130 H 0.20 0.68 0.26 -0.55 8.24 8.83 1bs3A1 VAL 130 HA 0.22 0.21 1.14 -0.75 4.13 4.94 1bs3A1 VAL 130 HB 0.16 0.04 -0.19 -0.04 2.12 2.08 1bs3A1 VAL 130 HG13 0.18 -0.02 -0.44 -0.04 0.97 0.65 1bs3A1 VAL 130 HG23 0.09 -0.00 -0.31 -0.04 0.95 0.68 1bs3A1 TRP 131 H 0.34 0.69 0.28 -0.55 7.97 8.73 1bs3A1 TRP 131 HA 0.08 0.19 0.84 -0.75 4.62 4.97 1bs3A1 TRP 131 HB2 0.19 -0.01 -0.02 -0.04 3.23 3.34 1bs3A1 TRP 131 HB3 0.09 0.00 0.14 -0.04 3.23 3.43 1bs3A1 TRP 131 HD1 0.03 -0.01 -0.20 -0.04 7.22 7.01 1bs3A1 TRP 131 HE1 0.02 0.24 -0.13 -0.04 10.20 10.28 1bs3A1 TRP 131 HE3 0.27 -0.04 -0.23 -0.04 7.59 7.55 1bs3A1 TRP 131 HZ2 0.04 0.13 -0.05 -0.04 7.44 7.52 1bs3A1 TRP 131 HZ3 0.38 -0.06 -0.24 -0.04 7.13 7.17 1bs3A1 TRP 131 HH2 0.18 0.09 -0.20 -0.04 7.19 7.22 1bs3A1 ASP 132 H -0.77 0.85 0.28 -0.55 8.40 8.21 1bs3A1 ASP 132 HA -0.24 0.17 0.72 -0.75 4.63 4.53 1bs3A1 ASP 132 HB2 -0.23 0.05 -0.05 -0.04 2.71 2.44 1bs3A1 ASP 132 HB3 -0.49 0.11 0.11 -0.04 2.70 2.39 1bs3A1 PRO 133 HA -0.00 0.25 0.35 -0.51 4.44 4.53 1bs3A1 PRO 133 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1bs3A1 PRO 133 HB3 0.13 -0.18 0.08 -0.04 2.02 2.01 1bs3A1 PRO 133 HG2 0.06 0.18 0.11 -0.04 2.03 2.34 1bs3A1 PRO 133 HG3 0.21 0.07 0.06 -0.04 2.03 2.33 1bs3A1 PRO 133 HD2 -0.09 -0.00 0.10 -0.04 3.68 3.65 1bs3A1 PRO 133 HD3 -0.08 0.38 0.30 -0.04 3.65 4.20 1bs3A1 LEU 134 H -0.14 0.08 -0.19 -0.55 8.37 7.57 1bs3A1 LEU 134 HA -0.05 0.15 0.56 -0.75 4.35 4.26 1bs3A1 LEU 134 HB2 -0.06 0.00 0.05 -0.04 1.64 1.60 1bs3A1 LEU 134 HB3 -0.09 -0.05 0.04 -0.04 1.64 1.49 1bs3A1 LEU 134 HG -0.05 0.03 -0.12 -0.04 1.64 1.45 1bs3A1 LEU 134 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 1bs3A1 LEU 134 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 1bs3A1 GLY 135 H -0.23 -0.00 -0.18 -0.55 8.43 7.47 1bs3A1 GLY 135 HA2 -0.12 0.14 0.48 -0.51 4.01 4.00 1bs3A1 GLY 135 HA3 -0.21 -0.04 0.21 -0.51 4.01 3.46 1bs3A1 LYS 136 H -0.40 0.19 -0.37 -0.55 8.42 7.29 1bs3A1 LYS 136 HA -0.52 0.06 0.26 -0.75 4.32 3.37 1bs3A1 LYS 136 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1bs3A1 LYS 136 HB3 0.22 -0.06 0.15 -0.04 1.79 2.06 1bs3A1 LYS 136 HG2 -0.02 0.05 -0.40 -0.04 1.46 1.05 1bs3A1 LYS 136 HG3 0.08 -0.08 -0.09 -0.04 1.46 1.33 1bs3A1 LYS 136 HD2 0.28 -0.06 0.00 -0.04 1.69 1.88 1bs3A1 LYS 136 HD3 0.19 0.11 0.02 -0.04 1.68 1.96 1bs3A1 LYS 136 HE2 0.06 0.10 0.03 -0.04 2.99 3.14 1bs3A1 LYS 136 HE3 0.09 -0.12 -0.02 -0.04 2.99 2.90 1bs3A1 ARG 137 H -1.26 0.27 0.08 -0.55 8.46 7.00 1bs3A1 ARG 137 HA -1.26 0.14 0.62 -0.75 4.34 3.08 1bs3A1 ARG 137 HB2 -1.18 0.02 0.02 -0.04 1.90 0.71 1bs3A1 ARG 137 HB3 -0.66 0.20 -0.26 -0.04 1.80 1.04 1bs3A1 ARG 137 HG2 -0.42 -0.09 -0.38 -0.04 1.67 0.73 1bs3A1 ARG 137 HG3 -0.50 -0.11 -0.31 -0.04 1.67 0.71 1bs3A1 ARG 137 HD2 -0.22 -0.08 -0.12 -0.04 3.22 2.77 1bs3A1 ARG 137 HD3 -0.29 0.05 -0.19 -0.04 3.22 2.75 1bs3A1 ILE 138 H -1.24 0.21 0.14 -0.55 8.25 6.81 1bs3A1 ILE 138 HA 0.07 0.33 1.02 -0.75 4.18 4.85 1bs3A1 ILE 138 HB 0.42 -0.03 0.07 -0.04 1.89 2.31 1bs3A1 ILE 138 HG12 0.59 0.05 -0.15 -0.04 1.49 1.94 1bs3A1 ILE 138 HG13 0.53 -0.05 -0.13 -0.04 1.21 1.52 1bs3A1 ILE 138 HG23 0.43 0.01 -0.16 -0.04 0.93 1.17 1bs3A1 ILE 138 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 1bs3A1 ASN 139 H 0.08 0.53 0.29 -0.55 8.53 8.88 1bs3A1 ASN 139 HA 0.03 0.21 0.86 -0.75 4.76 5.11 1bs3A1 ASN 139 HB2 -0.00 -0.05 -0.08 -0.04 2.88 2.71 1bs3A1 ASN 139 HB3 0.01 0.09 0.06 -0.04 2.79 2.90 1bs3A1 ASN 139 HD21 -0.18 -0.02 -0.14 -0.04 7.03 6.65 1bs3A1 ASN 139 HD22 -0.12 -0.02 -0.13 -0.04 7.74 7.43 1bs3A1 THR 140 H 0.19 0.19 0.19 -0.55 8.28 8.31 1bs3A1 THR 140 HA 0.21 0.32 1.13 -0.75 4.39 5.30 1bs3A1 THR 140 HB 0.08 0.04 0.01 -0.04 4.32 4.41 1bs3A1 THR 140 HG23 0.39 -0.02 -0.09 -0.04 1.22 1.46 1bs3A1 LEU 141 H 0.00 0.73 0.38 -0.55 8.37 8.95 1bs3A1 LEU 141 HA 0.04 0.15 0.83 -0.75 4.35 4.62 1bs3A1 LEU 141 HB2 0.16 -0.05 -0.05 -0.04 1.64 1.65 1bs3A1 LEU 141 HB3 0.25 0.14 -0.03 -0.04 1.64 1.96 1bs3A1 LEU 141 HG 0.10 -0.07 -0.42 -0.04 1.64 1.20 1bs3A1 LEU 141 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.96 1bs3A1 LEU 141 HD23 0.04 0.06 -0.00 -0.04 0.89 0.95 1bs3A1 GLN 142 H 0.04 0.23 0.09 -0.55 8.47 8.29 1bs3A1 GLN 142 HA -0.05 0.30 1.02 -0.75 4.36 4.87 1bs3A1 GLN 142 HB2 0.00 -0.06 0.00 -0.04 2.15 2.06 1bs3A1 GLN 142 HB3 0.05 -0.06 0.19 -0.04 2.02 2.17 1bs3A1 GLN 142 HG2 0.19 0.03 -0.16 -0.04 2.40 2.43 1bs3A1 GLN 142 HG3 0.01 0.16 0.01 -0.04 2.39 2.53 1bs3A1 GLN 142 HE21 0.03 -0.07 -0.15 -0.04 6.97 6.74 1bs3A1 GLN 142 HE22 -0.01 0.45 0.10 -0.04 7.69 8.19 1bs3A1 PHE 143 H 0.07 0.34 0.08 -0.55 8.34 8.27 1bs3A1 PHE 143 HA -0.08 0.32 0.60 -0.75 4.62 4.70 1bs3A1 PHE 143 HB2 0.32 -0.18 -0.03 -0.04 3.15 3.22 1bs3A1 PHE 143 HB3 0.13 0.03 -0.28 -0.04 3.06 2.90 1bs3A1 PHE 143 HD2 -0.23 0.01 -0.29 -0.04 7.28 6.73 1bs3A1 PHE 143 HE2 -0.18 -0.03 -0.17 -0.04 7.38 6.96 1bs3A1 PHE 143 HZ -0.08 -0.02 -0.20 -0.04 7.32 6.98 1bs3A1 TYR 144 H 0.09 0.47 0.09 -0.55 8.29 8.39 1bs3A1 TYR 144 HA 0.05 0.28 0.78 -0.75 4.56 4.92 1bs3A1 TYR 144 HB2 0.04 -0.17 0.00 -0.04 3.06 2.90 1bs3A1 TYR 144 HB3 0.00 -0.00 0.00 -0.04 2.98 2.94 1bs3A1 TYR 144 HD2 0.02 0.02 -0.25 -0.04 7.15 6.91 1bs3A1 TYR 144 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 1bs3A1 ASP 145 H 0.03 0.72 -0.03 -0.55 8.40 8.57 1bs3A1 ASP 145 HA -0.01 -0.04 0.15 -0.75 4.63 3.98 1bs3A1 ASP 145 HB2 0.25 0.10 0.06 -0.04 2.71 3.07 1bs3A1 ASP 145 HB3 0.44 -0.04 0.17 -0.04 2.70 3.22 1bs3A1 HIS 146 H 0.37 -0.08 0.22 -0.55 8.41 8.38 1bs3A1 HIS 146 HA 0.35 0.25 0.83 -0.75 4.63 5.30 1bs3A1 HIS 146 HB2 -0.12 0.00 0.07 -0.04 3.26 3.18 1bs3A1 HIS 146 HB3 -0.24 0.00 -0.29 -0.04 3.20 2.64 1bs3A1 HIS 146 HD2 -1.39 0.10 -0.02 -0.04 6.97 5.61 1bs3A1 HIS 146 HE1 -0.88 -0.04 -0.08 -0.04 7.75 6.70 1bs3A1 GLN 147 H 0.20 -0.13 0.18 -0.55 8.47 8.18 1bs3A1 GLN 147 HA -0.15 0.28 0.80 -0.75 4.36 4.53 1bs3A1 GLN 147 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1bs3A1 GLN 147 HB3 0.04 0.09 -0.17 -0.04 2.02 1.94 1bs3A1 GLN 147 HG2 0.08 0.04 -0.21 -0.04 2.40 2.28 1bs3A1 GLN 147 HG3 0.12 -0.03 -0.13 -0.04 2.39 2.31 1bs3A1 GLN 147 HE21 0.33 -0.02 0.02 -0.04 6.97 7.25 1bs3A1 GLN 147 HE22 0.18 0.03 -0.01 -0.04 7.69 7.85 1bs3A1 ASN 148 H 0.04 0.42 0.01 -0.55 8.53 8.46 1bs3A1 ASN 148 HA -0.07 0.23 1.11 -0.75 4.76 5.28 1bs3A1 ASN 148 HB2 0.16 0.04 0.06 -0.04 2.88 3.09 1bs3A1 ASN 148 HB3 0.05 -0.01 0.09 -0.04 2.79 2.87 1bs3A1 ASN 148 HD21 0.11 -0.02 -0.07 -0.04 7.03 7.01 1bs3A1 ASN 148 HD22 0.16 0.02 -0.12 -0.04 7.74 7.76 1bs3A1 ASN 149 H -0.14 0.11 0.16 -0.55 8.53 8.12 1bs3A1 ASN 149 HA -0.21 -0.00 0.31 -0.75 4.76 4.10 1bs3A1 ASN 149 HB2 -1.17 -0.15 -0.23 -0.04 2.88 1.29 1bs3A1 ASN 149 HB3 -0.49 0.33 0.38 -0.04 2.79 2.98 1bs3A1 ASN 149 HD21 -0.15 -0.08 0.07 -0.04 7.03 6.82 1bs3A1 ASN 149 HD22 -0.38 0.56 0.22 -0.04 7.74 8.10 1bs3A1 LEU 150 H -0.16 0.16 -0.03 -0.55 8.37 7.79 1bs3A1 LEU 150 HA -0.06 0.16 0.62 -0.75 4.35 4.31 1bs3A1 LEU 150 HB2 -0.17 0.05 -0.08 -0.04 1.64 1.40 1bs3A1 LEU 150 HB3 -0.47 0.07 -0.44 -0.04 1.64 0.76 1bs3A1 LEU 150 HG -0.25 -0.05 -0.29 -0.04 1.64 1.01 1bs3A1 LEU 150 HD13 -0.49 0.02 -0.17 -0.04 0.93 0.24 1bs3A1 LEU 150 HD23 -0.54 -0.03 -0.49 -0.04 0.89 -0.21 1bs3A1 PRO 151 HA -0.05 0.03 0.58 -0.51 4.44 4.49 1bs3A1 PRO 151 HB2 -0.04 0.06 -0.04 -0.04 2.28 2.21 1bs3A1 PRO 151 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1bs3A1 PRO 151 HG2 -0.04 0.04 -0.00 -0.04 2.03 2.00 1bs3A1 PRO 151 HG3 -0.04 0.03 -0.03 -0.04 2.03 1.94 1bs3A1 PRO 151 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 1bs3A1 PRO 151 HD3 -0.02 0.16 0.11 -0.04 3.65 3.85 1bs3A1 ALA 152 H -0.04 0.07 0.17 -0.55 8.40 8.05 1bs3A1 ALA 152 HA -0.05 0.08 0.47 -0.75 4.34 4.09 1bs3A1 ALA 152 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1bs3A1 GLY 153 H -0.02 0.16 0.13 -0.55 8.43 8.15 1bs3A1 GLY 153 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 1bs3A1 GLY 153 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 1bs3A1 SER 154 H -0.01 0.25 -0.38 -0.55 8.46 7.77 1bs3A1 SER 154 HA 0.03 0.12 0.45 -0.75 4.49 4.35 1bs3A1 SER 154 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 1bs3A1 SER 154 HB3 0.09 -0.05 -0.14 -0.04 3.93 3.78 1bs3A1 ILE 155 H 0.16 0.48 0.30 -0.55 8.25 8.65 1bs3A1 ILE 155 HA 0.10 0.20 0.86 -0.75 4.18 4.58 1bs3A1 ILE 155 HB 0.32 -0.11 0.21 -0.04 1.89 2.27 1bs3A1 ILE 155 HG12 0.11 -0.01 -0.08 -0.04 1.49 1.47 1bs3A1 ILE 155 HG13 0.18 0.17 0.00 -0.04 1.21 1.53 1bs3A1 ILE 155 HG23 0.11 0.02 -0.08 -0.04 0.93 0.94 1bs3A1 ILE 155 HD13 0.21 -0.02 0.05 -0.04 0.88 1.09 1bs3A1 PRO 156 HA 0.13 0.04 0.51 -0.51 4.44 4.61 1bs3A1 PRO 156 HB2 0.02 0.01 -0.16 -0.04 2.28 2.12 1bs3A1 PRO 156 HB3 0.07 0.00 -0.05 -0.04 2.02 2.00 1bs3A1 PRO 156 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1bs3A1 PRO 156 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.97 1bs3A1 PRO 156 HD2 0.05 0.10 0.22 -0.04 3.68 4.00 1bs3A1 PRO 156 HD3 0.06 0.20 0.03 -0.04 3.65 3.90 1bs3A1 LEU 157 H 0.16 0.58 0.41 -0.55 8.37 8.97 1bs3A1 LEU 157 HA 0.14 0.16 0.84 -0.75 4.35 4.73 1bs3A1 LEU 157 HB2 0.21 0.03 0.03 -0.04 1.64 1.87 1bs3A1 LEU 157 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.74 1bs3A1 LEU 157 HG 0.29 0.02 -0.16 -0.04 1.64 1.75 1bs3A1 LEU 157 HD13 0.37 -0.02 -0.23 -0.04 0.93 1.01 1bs3A1 LEU 157 HD23 0.24 0.02 -0.31 -0.04 0.89 0.80 1bs3A1 LEU 158 H 0.16 0.35 0.30 -0.55 8.37 8.64 1bs3A1 LEU 158 HA 0.09 0.19 0.76 -0.75 4.35 4.64 1bs3A1 LEU 158 HB2 0.02 0.03 -0.15 -0.04 1.64 1.51 1bs3A1 LEU 158 HB3 0.13 -0.09 0.08 -0.04 1.64 1.72 1bs3A1 LEU 158 HG 0.16 -0.00 -0.32 -0.04 1.64 1.44 1bs3A1 LEU 158 HD13 -0.14 0.00 0.02 -0.04 0.93 0.77 1bs3A1 LEU 158 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.46 1bs3A1 GLN 159 H 0.25 0.30 0.10 -0.55 8.47 8.58 1bs3A1 GLN 159 HA 0.21 0.29 1.10 -0.75 4.36 5.21 1bs3A1 GLN 159 HB2 0.13 0.02 -0.03 -0.04 2.15 2.23 1bs3A1 GLN 159 HB3 0.14 0.01 -0.01 -0.04 2.02 2.12 1bs3A1 GLN 159 HG2 -0.02 0.06 -0.26 -0.04 2.40 2.14 1bs3A1 GLN 159 HG3 0.01 -0.03 -0.37 -0.04 2.39 1.96 1bs3A1 GLN 159 HE21 -0.61 -0.03 -0.03 -0.04 6.97 6.25 1bs3A1 GLN 159 HE22 -0.52 0.10 -0.00 -0.04 7.69 7.23 1bs3A1 LEU 160 H 0.07 0.64 0.30 -0.55 8.37 8.83 1bs3A1 LEU 160 HA -0.30 0.16 0.89 -0.75 4.35 4.35 1bs3A1 LEU 160 HB2 -1.51 0.05 -0.10 -0.04 1.64 0.03 1bs3A1 LEU 160 HB3 -0.49 -0.05 0.13 -0.04 1.64 1.19 1bs3A1 LEU 160 HG -0.63 0.00 -0.37 -0.04 1.64 0.60 1bs3A1 LEU 160 HD13 -1.80 -0.01 -0.03 -0.04 0.93 -0.95 1bs3A1 LEU 160 HD23 -0.96 -0.01 -0.08 -0.04 0.89 -0.20 1bs3A1 ASP 161 H -1.15 0.20 0.09 -0.55 8.40 6.99 1bs3A1 ASP 161 HA -2.32 0.08 0.62 -0.75 4.63 2.27 1bs3A1 ASP 161 HB2 -2.03 0.06 0.09 -0.04 2.71 0.78 1bs3A1 ASP 161 HB3 -0.79 0.02 0.17 -0.04 2.70 2.06 1bs3A1 MET 162 H -0.68 0.62 0.46 -0.55 8.47 8.33 1bs3A1 MET 162 HA -0.03 0.19 0.89 -0.75 4.52 4.82 1bs3A1 MET 162 HB2 -0.19 0.07 -0.10 -0.04 2.15 1.88 1bs3A1 MET 162 HB3 -0.09 0.01 0.15 -0.04 2.03 2.06 1bs3A1 MET 162 HG2 -0.31 -0.00 -0.19 -0.04 2.63 2.09 1bs3A1 MET 162 HG3 -0.21 0.18 0.01 -0.04 2.56 2.50 1bs3A1 MET 162 HE3 -0.23 0.02 -0.06 -0.04 2.10 1.78 1bs3A1 TRP 163 H -0.19 0.06 -0.06 -0.55 7.97 7.23 1bs3A1 TRP 163 HA -0.29 0.06 0.64 -0.75 4.62 4.28 1bs3A1 TRP 163 HB2 -0.93 0.02 0.07 -0.04 3.23 2.35 1bs3A1 TRP 163 HB3 -0.73 -0.12 0.05 -0.04 3.23 2.39 1bs3A1 TRP 163 HD1 -0.66 0.16 0.09 -0.04 7.22 6.77 1bs3A1 TRP 163 HE1 0.04 0.46 -0.23 -0.04 10.20 10.43 1bs3A1 TRP 163 HE3 0.12 -0.07 0.02 -0.04 7.59 7.61 1bs3A1 TRP 163 HZ2 -0.52 -0.10 -0.19 -0.04 7.44 6.59 1bs3A1 TRP 163 HZ3 0.26 0.02 -0.01 -0.04 7.13 7.36 1bs3A1 TRP 163 HH2 0.41 0.02 -0.03 -0.04 7.19 7.55 1bs3A1 GLU 164 H -0.21 0.16 0.17 -0.55 8.60 8.17 1bs3A1 GLU 164 HA -1.14 0.17 0.36 -0.75 4.29 2.93 1bs3A1 GLU 164 HB2 -0.25 -0.02 0.12 -0.04 2.09 1.90 1bs3A1 GLU 164 HB3 -0.39 -0.00 0.07 -0.04 1.99 1.62 1bs3A1 GLU 164 HG2 -0.07 0.09 0.04 -0.04 2.34 2.35 1bs3A1 GLU 164 HG3 -0.15 0.03 0.10 -0.04 2.34 2.27 1bs3A1 HIS 165 H -0.27 0.09 -0.25 -0.55 8.41 7.44 1bs3A1 HIS 165 HA -0.15 0.04 0.33 -0.75 4.63 4.10 1bs3A1 HIS 165 HB2 -0.25 0.03 0.04 -0.04 3.26 3.05 1bs3A1 HIS 165 HB3 -0.13 -0.00 0.05 -0.04 3.20 3.07 1bs3A1 HIS 165 HD2 -0.90 0.06 -0.50 -0.04 6.97 5.58 1bs3A1 HIS 165 HE1 -0.63 0.03 -0.04 -0.04 7.75 7.07 1bs3A1 ALA 166 H -0.54 0.40 -0.54 -0.55 8.40 7.17 1bs3A1 ALA 166 HA -0.18 0.07 0.50 -0.75 4.34 3.97 1bs3A1 ALA 166 HB3 -0.18 0.05 0.01 -0.04 1.41 1.25 1bs3A1 PHE 167 H -0.61 0.24 -0.17 -0.55 8.34 7.24 1bs3A1 PHE 167 HA -0.12 0.18 0.95 -0.75 4.62 4.88 1bs3A1 PHE 167 HB2 -0.29 -0.08 0.03 -0.04 3.15 2.77 1bs3A1 PHE 167 HB3 -1.78 0.12 -0.21 -0.04 3.06 1.14 1bs3A1 PHE 167 HD2 -0.33 0.01 -0.30 -0.04 7.28 6.62 1bs3A1 PHE 167 HE2 -0.06 0.14 -0.22 -0.04 7.38 7.19 1bs3A1 PHE 167 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1bs3A1 TYR 168 H -0.44 0.61 0.21 -0.55 8.29 8.12 1bs3A1 TYR 168 HA -0.03 0.15 0.33 -0.75 4.56 4.26 1bs3A1 TYR 168 HB2 -0.41 0.24 0.14 -0.04 3.06 2.99 1bs3A1 TYR 168 HB3 -0.13 -0.03 -0.02 -0.04 2.98 2.76 1bs3A1 TYR 168 HD2 -0.18 0.03 -0.09 -0.04 7.15 6.87 1bs3A1 TYR 168 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1bs3A1 LEU 169 H 0.06 0.15 -0.15 -0.55 8.37 7.88 1bs3A1 LEU 169 HA 0.06 0.08 0.33 -0.75 4.35 4.07 1bs3A1 LEU 169 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.63 1bs3A1 LEU 169 HB3 0.04 0.01 0.00 -0.04 1.64 1.65 1bs3A1 LEU 169 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1bs3A1 LEU 169 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.89 1bs3A1 LEU 169 HD23 0.06 0.01 -0.01 -0.04 0.89 0.92 1bs3A1 GLN 170 H 0.03 0.22 -0.37 -0.55 8.47 7.81 1bs3A1 GLN 170 HA -0.12 0.21 0.98 -0.75 4.36 4.69 1bs3A1 GLN 170 HB2 -0.03 -0.16 -0.03 -0.04 2.15 1.89 1bs3A1 GLN 170 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 1bs3A1 GLN 170 HG2 -0.85 0.07 -0.18 -0.04 2.40 1.40 1bs3A1 GLN 170 HG3 -0.23 -0.03 0.04 -0.04 2.39 2.14 1bs3A1 GLN 170 HE21 0.06 0.22 -0.21 -0.04 6.97 7.00 1bs3A1 GLN 170 HE22 -0.21 -0.03 -0.02 -0.04 7.69 7.39 1bs3A1 TYR 171 H 0.15 0.63 0.19 -0.55 8.29 8.70 1bs3A1 TYR 171 HA 0.02 0.19 0.86 -0.75 4.56 4.89 1bs3A1 TYR 171 HB2 0.15 0.05 -0.06 -0.04 3.06 3.17 1bs3A1 TYR 171 HB3 0.06 0.02 0.03 -0.04 2.98 3.04 1bs3A1 TYR 171 HD2 0.13 -0.01 0.03 -0.04 7.15 7.25 1bs3A1 TYR 171 HE2 0.22 0.05 0.02 -0.04 6.85 7.10 1bs3A1 LYS 172 H -0.14 0.33 -0.09 -0.55 8.42 7.97 1bs3A1 LYS 172 HA -1.02 0.12 0.35 -0.75 4.32 3.02 1bs3A1 LYS 172 HB2 -0.10 0.15 -0.27 -0.04 1.87 1.60 1bs3A1 LYS 172 HB3 -0.21 -0.31 0.27 -0.04 1.79 1.50 1bs3A1 LYS 172 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.29 1bs3A1 LYS 172 HG3 -0.17 -0.02 0.02 -0.04 1.46 1.25 1bs3A1 LYS 172 HD2 -0.16 0.22 -0.14 -0.04 1.69 1.57 1bs3A1 LYS 172 HD3 -0.09 0.05 -0.32 -0.04 1.68 1.28 1bs3A1 LYS 172 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1bs3A1 LYS 172 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1bs3A1 ASN 173 H -0.15 0.13 0.20 -0.55 8.53 8.16 1bs3A1 ASN 173 HA 0.20 0.11 0.49 -0.75 4.76 4.81 1bs3A1 ASN 173 HB2 0.10 0.02 0.13 -0.04 2.88 3.10 1bs3A1 ASN 173 HB3 0.13 -0.01 0.11 -0.04 2.79 2.98 1bs3A1 ASN 173 HD21 0.03 0.01 -0.03 -0.04 7.03 6.99 1bs3A1 ASN 173 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 1bs3A1 VAL 174 H 0.03 0.40 -0.14 -0.55 8.24 7.98 1bs3A1 VAL 174 HA 0.01 0.08 0.61 -0.75 4.13 4.08 1bs3A1 VAL 174 HB 0.10 0.11 0.26 -0.04 2.12 2.55 1bs3A1 VAL 174 HG13 0.03 -0.09 0.05 -0.04 0.97 0.93 1bs3A1 VAL 174 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 1bs3A1 LYS 175 H -0.09 0.54 0.19 -0.55 8.42 8.51 1bs3A1 LYS 175 HA -0.66 0.05 0.28 -0.75 4.32 3.23 1bs3A1 LYS 175 HB2 -0.40 0.04 0.03 -0.04 1.87 1.50 1bs3A1 LYS 175 HB3 -0.52 0.06 0.08 -0.04 1.79 1.36 1bs3A1 LYS 175 HG2 -0.08 0.05 0.21 -0.04 1.46 1.60 1bs3A1 LYS 175 HG3 -0.11 -0.08 0.01 -0.04 1.46 1.23 1bs3A1 LYS 175 HD2 -0.05 0.10 0.13 -0.04 1.69 1.83 1bs3A1 LYS 175 HD3 -0.11 0.01 0.11 -0.04 1.68 1.65 1bs3A1 LYS 175 HE2 -0.04 -0.05 0.05 -0.04 2.99 2.92 1bs3A1 LYS 175 HE3 0.03 -0.05 0.10 -0.04 2.99 3.03 1bs3A1 GLY 176 H -0.07 0.10 -0.25 -0.55 8.43 7.66 1bs3A1 GLY 176 HA2 -0.06 0.11 0.40 -0.51 4.01 3.95 1bs3A1 GLY 176 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1bs3A1 ASP 177 H -0.03 0.24 -0.19 -0.55 8.40 7.88 1bs3A1 ASP 177 HA 0.02 0.05 0.45 -0.75 4.63 4.40 1bs3A1 ASP 177 HB2 0.15 0.18 0.14 -0.04 2.71 3.14 1bs3A1 ASP 177 HB3 0.23 0.02 0.02 -0.04 2.70 2.93 1bs3A1 TYR 178 H -0.27 0.27 -0.23 -0.55 8.29 7.51 1bs3A1 TYR 178 HA -1.29 0.09 0.47 -0.75 4.56 3.08 1bs3A1 TYR 178 HB2 -0.56 -0.05 0.06 -0.04 3.06 2.47 1bs3A1 TYR 178 HB3 -0.58 0.13 0.13 -0.04 2.98 2.62 1bs3A1 TYR 178 HD2 -0.30 0.02 0.00 -0.04 7.15 6.84 1bs3A1 TYR 178 HE2 0.01 0.08 -0.03 -0.04 6.85 6.87 1bs3A1 VAL 179 H -0.23 0.49 -0.12 -0.55 8.24 7.83 1bs3A1 VAL 179 HA -0.52 0.04 0.37 -0.75 4.13 3.27 1bs3A1 VAL 179 HB -0.05 0.06 0.13 -0.04 2.12 2.22 1bs3A1 VAL 179 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1bs3A1 VAL 179 HG23 -0.26 0.07 -0.01 -0.04 0.95 0.71 1bs3A1 LYS 180 H -0.01 0.47 -0.17 -0.55 8.42 8.15 1bs3A1 LYS 180 HA 0.36 -0.00 0.36 -0.75 4.32 4.28 1bs3A1 LYS 180 HB2 0.09 0.12 0.16 -0.04 1.87 2.19 1bs3A1 LYS 180 HB3 0.09 0.08 0.13 -0.04 1.79 2.05 1bs3A1 LYS 180 HG2 0.15 -0.03 0.06 -0.04 1.46 1.60 1bs3A1 LYS 180 HG3 0.09 -0.04 0.01 -0.04 1.46 1.48 1bs3A1 LYS 180 HD2 0.12 0.00 -0.06 -0.04 1.69 1.71 1bs3A1 LYS 180 HD3 0.14 0.03 -0.22 -0.04 1.68 1.59 1bs3A1 LYS 180 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.01 1bs3A1 LYS 180 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1bs3A1 SER 181 H 0.01 0.51 -0.20 -0.55 8.46 8.23 1bs3A1 SER 181 HA 0.21 -0.00 0.46 -0.75 4.49 4.41 1bs3A1 SER 181 HB2 0.11 0.12 0.21 -0.04 3.95 4.36 1bs3A1 SER 181 HB3 0.47 -0.08 0.10 -0.04 3.93 4.38 1bs3A1 TRP 182 H 0.03 0.55 -0.14 -0.55 7.97 7.85 1bs3A1 TRP 182 HA -0.13 -0.01 0.34 -0.75 4.62 4.06 1bs3A1 TRP 182 HB2 -0.56 0.03 0.09 -0.04 3.23 2.75 1bs3A1 TRP 182 HB3 -0.61 0.10 0.16 -0.04 3.23 2.84 1bs3A1 TRP 182 HD1 -0.04 -0.02 -0.01 -0.04 7.22 7.11 1bs3A1 TRP 182 HE1 -0.06 0.06 -0.02 -0.04 10.20 10.13 1bs3A1 TRP 182 HE3 -1.40 0.11 -0.11 -0.04 7.59 6.14 1bs3A1 TRP 182 HZ2 -0.13 0.13 -0.11 -0.04 7.44 7.28 1bs3A1 TRP 182 HZ3 -2.37 -0.03 -0.13 -0.04 7.13 4.55 1bs3A1 TRP 182 HH2 -0.69 -0.06 -0.22 -0.04 7.19 6.18 1bs3A1 TRP 183 H 0.08 0.41 -0.28 -0.55 7.97 7.63 1bs3A1 TRP 183 HA -0.54 -0.00 0.34 -0.75 4.62 3.66 1bs3A1 TRP 183 HB2 -0.03 0.18 0.11 -0.04 3.23 3.45 1bs3A1 TRP 183 HB3 -0.02 -0.04 0.04 -0.04 3.23 3.17 1bs3A1 TRP 183 HD1 0.07 0.01 -0.02 -0.04 7.22 7.25 1bs3A1 TRP 183 HE1 0.13 -0.06 -0.08 -0.04 10.20 10.15 1bs3A1 TRP 183 HE3 -0.05 0.03 0.05 -0.04 7.59 7.58 1bs3A1 TRP 183 HZ2 0.22 0.02 -0.03 -0.04 7.44 7.61 1bs3A1 TRP 183 HZ3 0.11 -0.02 -0.06 -0.04 7.13 7.12 1bs3A1 TRP 183 HH2 -0.44 -0.03 -0.10 -0.04 7.19 6.59 1bs3A1 ASN 184 H -0.15 0.40 -0.37 -0.55 8.53 7.86 1bs3A1 ASN 184 HA -0.15 0.01 0.46 -0.75 4.76 4.33 1bs3A1 ASN 184 HB2 -1.06 0.23 0.16 -0.04 2.88 2.18 1bs3A1 ASN 184 HB3 -0.86 -0.10 0.10 -0.04 2.79 1.89 1bs3A1 ASN 184 HD21 0.05 -0.08 0.06 -0.04 7.03 7.02 1bs3A1 ASN 184 HD22 -0.15 0.24 0.25 -0.04 7.74 8.04 1bs3A1 VAL 185 H -0.43 0.44 -0.22 -0.55 8.24 7.48 1bs3A1 VAL 185 HA -0.25 0.25 0.99 -0.75 4.13 4.36 1bs3A1 VAL 185 HB -0.22 -0.09 0.19 -0.04 2.12 1.96 1bs3A1 VAL 185 HG13 -0.08 -0.03 -0.02 -0.04 0.97 0.79 1bs3A1 VAL 185 HG23 -0.26 -0.00 0.01 -0.04 0.95 0.65 1bs3A1 VAL 186 H -0.51 0.31 -0.23 -0.55 8.24 7.26 1bs3A1 VAL 186 HA -0.71 0.22 0.66 -0.75 4.13 3.54 1bs3A1 VAL 186 HB -0.69 0.05 0.12 -0.04 2.12 1.56 1bs3A1 VAL 186 HG13 -1.56 -0.04 -0.18 -0.04 0.97 -0.85 1bs3A1 VAL 186 HG23 -1.53 0.01 -0.00 -0.04 0.95 -0.62 1bs3A1 ASN 187 H -0.38 0.86 0.19 -0.55 8.53 8.65 1bs3A1 ASN 187 HA -0.14 0.08 0.57 -0.75 4.76 4.52 1bs3A1 ASN 187 HB2 -0.10 0.10 -0.43 -0.04 2.88 2.41 1bs3A1 ASN 187 HB3 -0.11 0.10 0.03 -0.04 2.79 2.77 1bs3A1 ASN 187 HD21 0.02 -0.08 0.01 -0.04 7.03 6.95 1bs3A1 ASN 187 HD22 0.03 0.33 0.01 -0.04 7.74 8.08 1bs3A1 TRP 188 H -0.04 0.52 -0.05 -0.55 7.97 7.85 1bs3A1 TRP 188 HA -0.02 0.06 0.30 -0.75 4.62 4.20 1bs3A1 TRP 188 HB2 -0.07 0.09 -0.09 -0.04 3.23 3.11 1bs3A1 TRP 188 HB3 -0.07 -0.15 -0.06 -0.04 3.23 2.92 1bs3A1 TRP 188 HD1 -0.10 0.45 -0.28 -0.04 7.22 7.25 1bs3A1 TRP 188 HE1 0.01 0.18 -0.12 -0.04 10.20 10.24 1bs3A1 TRP 188 HE3 -0.01 -0.10 -0.05 -0.04 7.59 7.39 1bs3A1 TRP 188 HZ2 0.44 0.04 -0.03 -0.04 7.44 7.85 1bs3A1 TRP 188 HZ3 0.06 -0.02 -0.10 -0.04 7.13 7.04 1bs3A1 TRP 188 HH2 0.26 -0.01 -0.08 -0.04 7.19 7.33 1bs3A1 ASP 189 H 0.08 0.15 -0.40 -0.55 8.40 7.68 1bs3A1 ASP 189 HA 0.10 0.04 0.51 -0.75 4.63 4.52 1bs3A1 ASP 189 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1bs3A1 ASP 189 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 1bs3A1 ASP 190 H 0.02 0.29 -0.11 -0.55 8.40 8.05 1bs3A1 ASP 190 HA 0.04 0.02 0.47 -0.75 4.63 4.41 1bs3A1 ASP 190 HB2 0.02 0.03 0.17 -0.04 2.71 2.88 1bs3A1 ASP 190 HB3 -0.02 0.17 0.20 -0.04 2.70 3.01 1bs3A1 VAL 191 H 0.02 0.34 -0.13 -0.55 8.24 7.93 1bs3A1 VAL 191 HA 0.09 0.23 0.43 -0.75 4.13 4.13 1bs3A1 VAL 191 HB 0.27 -0.01 0.03 -0.04 2.12 2.37 1bs3A1 VAL 191 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 1bs3A1 VAL 191 HG23 -0.24 0.10 -0.00 -0.04 0.95 0.77 1bs3A1 ALA 192 H 0.16 0.43 -0.33 -0.55 8.40 8.12 1bs3A1 ALA 192 HA 0.22 -0.05 0.40 -0.75 4.34 4.15 1bs3A1 ALA 192 HB3 0.13 0.03 0.16 -0.04 1.41 1.69 1bs3A1 LEU 193 H 0.09 0.48 -0.22 -0.55 8.37 8.18 1bs3A1 LEU 193 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 1bs3A1 LEU 193 HB2 0.04 0.02 0.15 -0.04 1.64 1.81 1bs3A1 LEU 193 HB3 0.05 0.19 0.21 -0.04 1.64 2.05 1bs3A1 LEU 193 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 1bs3A1 LEU 193 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1bs3A1 LEU 193 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1bs3A1 ARG 194 H 0.08 0.59 -0.06 -0.55 8.46 8.51 1bs3A1 ARG 194 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1bs3A1 ARG 194 HB2 0.12 0.09 0.22 -0.04 1.90 2.29 1bs3A1 ARG 194 HB3 0.09 0.05 0.09 -0.04 1.80 1.99 1bs3A1 ARG 194 HG2 0.05 -0.08 0.05 -0.04 1.67 1.65 1bs3A1 ARG 194 HG3 0.06 0.20 0.13 -0.04 1.67 2.01 1bs3A1 ARG 194 HD2 0.07 0.19 0.04 -0.04 3.22 3.48 1bs3A1 ARG 194 HD3 0.06 0.09 0.02 -0.04 3.22 3.35 1bs3A1 PHE 195 H 0.23 0.50 -0.29 -0.55 8.34 8.22 1bs3A1 PHE 195 HA -0.08 0.01 0.37 -0.75 4.62 4.16 1bs3A1 PHE 195 HB2 0.08 0.03 0.05 -0.04 3.15 3.27 1bs3A1 PHE 195 HB3 0.02 0.12 0.15 -0.04 3.06 3.32 1bs3A1 PHE 195 HD2 -0.03 -0.02 -0.08 -0.04 7.28 7.11 1bs3A1 PHE 195 HE2 -0.03 -0.03 -0.20 -0.04 7.38 7.08 1bs3A1 PHE 195 HZ 0.12 0.02 -0.08 -0.04 7.32 7.34 1bs3A1 SER 196 H -0.00 0.51 -0.10 -0.55 8.46 8.32 1bs3A1 SER 196 HA -0.40 -0.02 0.38 -0.75 4.49 3.69 1bs3A1 SER 196 HB2 -0.06 0.15 0.15 -0.04 3.95 4.15 1bs3A1 SER 196 HB3 -0.10 -0.06 0.03 -0.04 3.93 3.76 1bs3A1 GLU 197 H -0.10 0.48 -0.20 -0.55 8.60 8.23 1bs3A1 GLU 197 HA -0.11 0.07 0.59 -0.75 4.29 4.09 1bs3A1 GLU 197 HB2 -0.04 0.09 0.06 -0.04 2.09 2.16 1bs3A1 GLU 197 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 1bs3A1 GLU 197 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1bs3A1 GLU 197 HG3 -0.04 0.11 0.02 -0.04 2.34 2.39 1bs3A1 ALA 198 H -0.19 0.45 -0.15 -0.55 8.40 7.97 1bs3A1 ALA 198 HA -0.08 0.04 0.48 -0.75 4.34 4.02 1bs3A1 ALA 198 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.36 1bs3A1 ARG 199 H -0.73 0.50 -0.14 -0.55 8.46 7.53 1bs3A1 ARG 199 HA -1.10 0.08 0.40 -0.75 4.34 2.97 1bs3A1 ARG 199 HB2 -0.77 -0.02 0.14 -0.04 1.90 1.21 1bs3A1 ARG 199 HB3 -1.96 -0.06 0.05 -0.04 1.80 -0.21 1bs3A1 ARG 199 HG2 -0.93 0.36 0.11 -0.04 1.67 1.17 1bs3A1 ARG 199 HG3 -0.51 0.01 -0.09 -0.04 1.67 1.03 1bs3A1 ARG 199 HD2 -0.47 -0.03 -0.02 -0.04 3.22 2.66 1bs3A1 ARG 199 HD3 -1.51 -0.05 -0.06 -0.04 3.22 1.56 1bs3A1 VAL 200 H -0.18 0.30 -0.82 -0.55 8.24 6.99 1bs3A1 VAL 200 HA -0.06 0.11 0.63 -0.75 4.13 4.06 1bs3A1 VAL 200 HB -0.05 0.06 0.03 -0.04 2.12 2.12 1bs3A1 VAL 200 HG13 -0.02 -0.03 0.11 -0.04 0.97 0.98 1bs3A1 VAL 200 HG23 -0.11 -0.00 -0.07 -0.04 0.95 0.72 1bs3A1 ALA 201 H 0.11 0.20 -0.49 -0.55 8.40 7.68 1bs3A1 ALA 201 HA 0.10 0.12 0.36 -0.75 4.34 4.17 1bs3A1 ALA 201 HB3 0.10 0.04 -0.05 -0.04 1.41 1.45