============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 3 1.000 14.648 53.362 20.697 -99.200 -91.000 HIS 4 0.900 20.264 50.152 16.734 -99.200 -91.000 TRP 5 1.040 14.512 56.118 14.047 -99.200 -91.000 TRP6 5 1.020 12.813 55.635 12.465 -99.200 -91.000 HIS 27 0.900 15.660 47.456 1.342 -99.200 -91.000 TYR 29 0.840 12.683 42.281 -7.852 -99.200 -91.000 PHE 42 1.000 -3.076 51.781 -6.301 -99.200 -91.000 HIS 44 0.900 -2.241 55.876 -15.799 -99.200 -91.000 PHE 52 1.000 4.003 36.570 -11.820 -99.200 -91.000 TYR 69 0.840 10.456 18.049 -6.668 -99.200 -91.000 TYR 76 0.840 7.097 27.246 6.347 -99.200 -91.000 TYR 79 0.840 6.098 32.427 1.838 -99.200 -91.000 TYR 93 0.840 4.599 45.872 -7.958 -99.200 -91.000 PHE 109 1.000 7.460 19.882 -1.637 -99.200 -91.000 PHE 111 1.000 -2.163 19.319 -0.537 -99.200 -91.000 TYR 120 0.840 2.251 21.202 -14.580 -99.200 -91.000 TRP 129 1.040 5.400 27.170 -18.156 -99.200 -91.000 TRP6 129 1.020 5.189 24.813 -18.007 -99.200 -91.000 PHE 133 1.000 -5.966 28.640 -4.268 -99.200 -91.000 TYR 150 0.840 -10.573 13.188 -13.467 -99.200 -91.000 TRP 158 1.040 -13.726 39.500 -7.365 -99.200 -91.000 TRP6 158 1.020 -13.043 41.600 -8.232 -99.200 -91.000 PHE 168 1.000 -5.140 29.347 -16.218 -99.200 -91.000 TRP 171 1.040 -8.104 24.287 -5.097 -99.200 -91.000 TRP6 171 1.020 -7.053 22.349 -4.239 -99.200 -91.000 PHE 182 1.000 -10.074 18.154 -11.149 -99.200 -91.000 HIS 197 0.900 -7.922 45.533 -16.986 -99.200 -91.000 PHE 216 1.000 -9.278 15.270 -22.072 -99.200 -91.000 HIS 225 0.900 -0.018 11.648 -3.968 -99.200 -91.000 PHE 233 1.000 -6.693 24.884 6.952 -99.200 -91.000 TYR 241 0.840 5.120 32.463 7.903 -99.200 -91.000 TRP 245 1.040 6.866 36.896 8.294 -99.200 -91.000 TRP6 245 1.020 8.790 37.838 9.266 -99.200 -91.000 TRP 255 1.040 6.756 54.394 12.460 -99.200 -91.000 TRP6 255 1.020 8.391 52.796 13.077 -99.200 -91.000 HIS 256 0.900 10.359 53.281 7.983 -99.200 -91.000 TYR 261 0.840 2.567 65.626 6.385 -99.200 -91.000 PHE 268 1.000 -1.866 76.547 15.155 -99.200 -91.000 PHE 344 1.000 -2.275 63.084 0.328 -99.200 -91.000 HIS 349 0.900 2.253 51.401 1.250 -99.200 -91.000 TYR 359 0.840 -8.845 39.585 -2.205 -99.200 -91.000 HIS 361 0.900 -7.971 34.230 9.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6bA1 ALA 4 HA 0.05 -0.03 0.18 -0.75 4.34 3.78 3d6bA1 ALA 4 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 3d6bA1 THR 5 H 0.11 0.20 0.07 -0.55 8.28 8.12 3d6bA1 THR 5 HA 0.09 0.12 0.88 -0.75 4.39 4.73 3d6bA1 THR 5 HB 0.08 -0.02 0.07 -0.04 4.32 4.42 3d6bA1 THR 5 HG23 -0.15 -0.01 -0.19 -0.04 1.22 0.83 3d6bA1 PHE 6 H 0.23 0.14 0.14 -0.55 8.34 8.29 3d6bA1 PHE 6 HA 0.14 0.12 0.61 -0.75 4.62 4.73 3d6bA1 PHE 6 HB2 0.07 0.05 0.08 -0.04 3.15 3.31 3d6bA1 PHE 6 HB3 0.08 -0.03 0.10 -0.04 3.06 3.17 3d6bA1 PHE 6 HD2 0.13 0.02 -0.04 -0.04 7.28 7.35 3d6bA1 PHE 6 HE2 0.18 0.00 -0.03 -0.04 7.38 7.49 3d6bA1 PHE 6 HZ 0.18 0.03 -0.03 -0.04 7.32 7.46 3d6bA1 HIS 7 H -0.13 0.28 0.08 -0.55 8.41 8.09 3d6bA1 HIS 7 HA -0.28 0.16 0.82 -0.75 4.63 4.57 3d6bA1 HIS 7 HB2 -0.23 0.18 0.08 -0.04 3.26 3.25 3d6bA1 HIS 7 HB3 -0.29 -0.13 0.01 -0.04 3.20 2.75 3d6bA1 HIS 7 HD2 -0.14 -0.04 -0.02 -0.04 6.97 6.72 3d6bA1 HIS 7 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 3d6bA1 TRP 8 H -0.20 0.25 -0.03 -0.55 7.97 7.45 3d6bA1 TRP 8 HA -0.53 0.09 0.25 -0.75 4.62 3.67 3d6bA1 TRP 8 HB2 0.19 0.05 0.06 -0.04 3.23 3.49 3d6bA1 TRP 8 HB3 0.06 0.03 0.05 -0.04 3.23 3.33 3d6bA1 TRP 8 HD1 -0.05 0.03 0.03 -0.04 7.22 7.20 3d6bA1 TRP 8 HE1 -0.11 0.02 -0.01 -0.04 10.20 10.07 3d6bA1 TRP 8 HE3 0.13 0.01 -0.38 -0.04 7.59 7.31 3d6bA1 TRP 8 HZ2 -0.28 0.01 -0.02 -0.04 7.44 7.11 3d6bA1 TRP 8 HZ3 -1.51 0.02 -0.08 -0.04 7.13 5.53 3d6bA1 TRP 8 HH2 -0.65 0.01 -0.02 -0.04 7.19 6.50 3d6bA1 ASP 9 H -1.01 0.02 -0.31 -0.55 8.40 6.55 3d6bA1 ASP 9 HA -0.39 0.18 0.51 -0.75 4.63 4.17 3d6bA1 ASP 9 HB2 -0.65 0.04 0.06 -0.04 2.71 2.11 3d6bA1 ASP 9 HB3 -2.32 0.01 0.02 -0.04 2.70 0.38 3d6bA1 ASP 10 H -0.21 0.27 -0.50 -0.55 8.40 7.41 3d6bA1 ASP 10 HA -0.00 0.13 0.57 -0.75 4.63 4.58 3d6bA1 ASP 10 HB2 -0.11 0.12 -0.20 -0.04 2.71 2.48 3d6bA1 ASP 10 HB3 -0.13 0.01 0.13 -0.04 2.70 2.66 3d6bA1 PRO 11 HA -0.10 0.07 0.42 -0.51 4.44 4.32 3d6bA1 PRO 11 HB2 0.14 -0.00 0.01 -0.04 2.28 2.39 3d6bA1 PRO 11 HB3 0.39 0.02 0.07 -0.04 2.02 2.46 3d6bA1 PRO 11 HG2 0.18 0.05 0.04 -0.04 2.03 2.26 3d6bA1 PRO 11 HG3 0.13 0.12 0.06 -0.04 2.03 2.29 3d6bA1 PRO 11 HD2 0.07 0.03 0.08 -0.04 3.68 3.83 3d6bA1 PRO 11 HD3 0.13 0.19 -0.25 -0.04 3.65 3.67 3d6bA1 LEU 12 H 0.01 0.08 -0.21 -0.55 8.37 7.71 3d6bA1 LEU 12 HA 0.02 0.25 0.74 -0.75 4.35 4.61 3d6bA1 LEU 12 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 3d6bA1 LEU 12 HB3 0.01 0.04 0.11 -0.04 1.64 1.75 3d6bA1 LEU 12 HG 0.03 -0.06 -0.10 -0.04 1.64 1.48 3d6bA1 LEU 12 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 3d6bA1 LEU 12 HD23 0.04 0.03 -0.09 -0.04 0.89 0.84 3d6bA1 LEU 13 H -0.07 0.50 -0.44 -0.55 8.37 7.81 3d6bA1 LEU 13 HA -0.14 0.03 0.33 -0.75 4.35 3.82 3d6bA1 LEU 13 HB2 -0.08 0.13 -0.08 -0.04 1.64 1.57 3d6bA1 LEU 13 HB3 -0.14 -0.14 0.16 -0.04 1.64 1.49 3d6bA1 LEU 13 HG -0.17 0.11 -0.05 -0.04 1.64 1.49 3d6bA1 LEU 13 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 3d6bA1 LEU 13 HD23 -0.74 0.00 0.05 -0.04 0.89 0.16 3d6bA1 LEU 14 H -0.03 0.09 -0.19 -0.55 8.37 7.70 3d6bA1 LEU 14 HA 0.01 0.13 0.30 -0.75 4.35 4.04 3d6bA1 LEU 14 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 3d6bA1 LEU 14 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 3d6bA1 LEU 14 HG 0.10 -0.01 -0.15 -0.04 1.64 1.54 3d6bA1 LEU 14 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 3d6bA1 LEU 14 HD23 0.17 0.01 -0.09 -0.04 0.89 0.94 3d6bA1 ASP 15 H -0.03 0.04 -0.26 -0.55 8.40 7.60 3d6bA1 ASP 15 HA -0.01 0.04 0.37 -0.75 4.63 4.28 3d6bA1 ASP 15 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.62 3d6bA1 ASP 15 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.57 3d6bA1 GLN 16 H -0.05 0.30 -0.27 -0.55 8.47 7.91 3d6bA1 GLN 16 HA -0.02 0.07 0.41 -0.75 4.36 4.06 3d6bA1 GLN 16 HB2 -0.04 0.19 0.11 -0.04 2.15 2.37 3d6bA1 GLN 16 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 3d6bA1 GLN 16 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 3d6bA1 GLN 16 HG3 -0.09 -0.10 0.03 -0.04 2.39 2.19 3d6bA1 GLN 16 HE21 -0.05 0.02 0.00 -0.04 6.97 6.90 3d6bA1 GLN 16 HE22 -0.08 -0.04 -0.01 -0.04 7.69 7.53 3d6bA1 GLN 17 H 0.00 0.30 -0.22 -0.55 8.47 8.00 3d6bA1 GLN 17 HA 0.01 0.08 0.63 -0.75 4.36 4.33 3d6bA1 GLN 17 HB2 0.04 0.06 0.06 -0.04 2.15 2.27 3d6bA1 GLN 17 HB3 0.03 -0.09 0.11 -0.04 2.02 2.03 3d6bA1 GLN 17 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 3d6bA1 GLN 17 HG3 0.00 0.13 -0.01 -0.04 2.39 2.46 3d6bA1 GLN 17 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 3d6bA1 GLN 17 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 3d6bA1 LEU 18 H 0.01 0.36 -0.36 -0.55 8.37 7.84 3d6bA1 LEU 18 HA 0.04 -0.00 0.75 -0.75 4.35 4.38 3d6bA1 LEU 18 HB2 0.01 0.21 0.10 -0.04 1.64 1.91 3d6bA1 LEU 18 HB3 0.01 -0.13 -0.00 -0.04 1.64 1.48 3d6bA1 LEU 18 HG 0.05 0.25 -0.10 -0.04 1.64 1.80 3d6bA1 LEU 18 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 3d6bA1 LEU 18 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 3d6bA1 ALA 19 H 0.02 0.04 0.16 -0.55 8.40 8.07 3d6bA1 ALA 19 HA 0.00 0.19 0.59 -0.75 4.34 4.38 3d6bA1 ALA 19 HB3 0.00 -0.02 0.15 -0.04 1.41 1.51 3d6bA1 ASP 20 H -0.00 0.20 0.18 -0.55 8.40 8.22 3d6bA1 ASP 20 HA -0.01 0.16 0.43 -0.75 4.63 4.46 3d6bA1 ASP 20 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3d6bA1 ASP 20 HB3 -0.01 0.05 0.03 -0.04 2.70 2.72 3d6bA1 ASP 21 H -0.01 0.08 -0.08 -0.55 8.40 7.84 3d6bA1 ASP 21 HA -0.02 0.14 0.49 -0.75 4.63 4.49 3d6bA1 ASP 21 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 3d6bA1 ASP 21 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.61 3d6bA1 GLU 22 H -0.01 0.08 -0.32 -0.55 8.60 7.80 3d6bA1 GLU 22 HA -0.04 0.07 0.39 -0.75 4.29 3.96 3d6bA1 GLU 22 HB2 -0.01 0.11 0.09 -0.04 2.09 2.25 3d6bA1 GLU 22 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 3d6bA1 GLU 22 HG2 -0.03 -0.10 0.00 -0.04 2.34 2.18 3d6bA1 GLU 22 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3d6bA1 ARG 23 H -0.01 0.44 -0.24 -0.55 8.46 8.09 3d6bA1 ARG 23 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3d6bA1 ARG 23 HB2 -0.01 0.16 0.06 -0.04 1.90 2.07 3d6bA1 ARG 23 HB3 -0.02 0.09 0.07 -0.04 1.80 1.90 3d6bA1 ARG 23 HG2 -0.03 -0.05 -0.06 -0.04 1.67 1.50 3d6bA1 ARG 23 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.61 3d6bA1 ARG 23 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3d6bA1 ARG 23 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 3d6bA1 MET 24 H -0.02 0.41 -0.17 -0.55 8.47 8.14 3d6bA1 MET 24 HA -0.01 0.03 0.45 -0.75 4.52 4.23 3d6bA1 MET 24 HB2 -0.02 0.11 0.19 -0.04 2.15 2.39 3d6bA1 MET 24 HB3 -0.02 0.03 -0.02 -0.04 2.03 1.98 3d6bA1 MET 24 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.59 3d6bA1 MET 24 HG3 -0.01 0.07 0.08 -0.04 2.56 2.66 3d6bA1 MET 24 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 3d6bA1 VAL 25 H -0.02 0.38 -0.18 -0.55 8.24 7.87 3d6bA1 VAL 25 HA -0.02 0.09 0.39 -0.75 4.13 3.84 3d6bA1 VAL 25 HB -0.04 0.03 0.14 -0.04 2.12 2.21 3d6bA1 VAL 25 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.75 3d6bA1 VAL 25 HG23 -0.04 0.04 0.05 -0.04 0.95 0.97 3d6bA1 ARG 26 H -0.03 0.42 -0.27 -0.55 8.46 8.03 3d6bA1 ARG 26 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3d6bA1 ARG 26 HB2 -0.04 0.02 0.09 -0.04 1.90 1.93 3d6bA1 ARG 26 HB3 -0.02 0.14 0.15 -0.04 1.80 2.03 3d6bA1 ARG 26 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.51 3d6bA1 ARG 26 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.64 3d6bA1 ARG 26 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3d6bA1 ARG 26 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 3d6bA1 ASP 27 H -0.00 0.57 -0.08 -0.55 8.40 8.34 3d6bA1 ASP 27 HA 0.03 -0.01 0.48 -0.75 4.63 4.37 3d6bA1 ASP 27 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 3d6bA1 ASP 27 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 3d6bA1 ALA 28 H 0.02 0.52 -0.15 -0.55 8.40 8.24 3d6bA1 ALA 28 HA 0.05 0.01 0.54 -0.75 4.34 4.18 3d6bA1 ALA 28 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 3d6bA1 ALA 29 H 0.04 0.45 -0.18 -0.55 8.40 8.17 3d6bA1 ALA 29 HA 0.09 0.06 0.57 -0.75 4.34 4.31 3d6bA1 ALA 29 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 3d6bA1 HIS 30 H 0.15 0.64 -0.05 -0.55 8.41 8.60 3d6bA1 HIS 30 HA 0.02 0.01 0.47 -0.75 4.63 4.39 3d6bA1 HIS 30 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 3d6bA1 HIS 30 HB3 0.01 0.09 0.20 -0.04 3.20 3.45 3d6bA1 HIS 30 HD2 -0.00 0.03 -0.23 -0.04 6.97 6.73 3d6bA1 HIS 30 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 3d6bA1 ALA 31 H 0.15 0.69 -0.06 -0.55 8.40 8.64 3d6bA1 ALA 31 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 3d6bA1 ALA 31 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3d6bA1 TYR 32 H 0.14 0.47 -0.34 -0.55 8.29 8.02 3d6bA1 TYR 32 HA -0.04 0.04 0.51 -0.75 4.56 4.32 3d6bA1 TYR 32 HB2 -0.03 0.04 0.08 -0.04 3.06 3.11 3d6bA1 TYR 32 HB3 -0.03 0.13 0.18 -0.04 2.98 3.21 3d6bA1 TYR 32 HD2 -0.05 0.03 -0.05 -0.04 7.15 7.04 3d6bA1 TYR 32 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.60 3d6bA1 ALA 33 H -0.01 0.71 -0.01 -0.55 8.40 8.54 3d6bA1 ALA 33 HA -0.45 -0.05 0.41 -0.75 4.34 3.51 3d6bA1 ALA 33 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 3d6bA1 GLN 34 H -0.25 0.70 0.00 -0.55 8.47 8.37 3d6bA1 GLN 34 HA -0.15 -0.03 0.56 -0.75 4.36 3.98 3d6bA1 GLN 34 HB2 -0.25 0.12 0.07 -0.04 2.15 2.05 3d6bA1 GLN 34 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 3d6bA1 GLN 34 HG2 -0.83 0.10 0.08 -0.04 2.40 1.71 3d6bA1 GLN 34 HG3 -0.49 -0.05 -0.00 -0.04 2.39 1.81 3d6bA1 GLN 34 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.90 3d6bA1 GLN 34 HE22 -0.08 0.01 0.05 -0.04 7.69 7.63 3d6bA1 GLY 35 H -0.16 0.39 -0.33 -0.55 8.43 7.78 3d6bA1 GLY 35 HA2 -0.07 -0.01 0.43 -0.51 4.01 3.86 3d6bA1 GLY 35 HA3 -0.08 0.10 0.37 -0.51 4.01 3.89 3d6bA1 LYS 36 H -0.35 0.63 0.03 -0.55 8.42 8.17 3d6bA1 LYS 36 HA -0.14 0.17 0.81 -0.75 4.32 4.41 3d6bA1 LYS 36 HB2 -0.77 0.07 0.03 -0.04 1.87 1.16 3d6bA1 LYS 36 HB3 -0.17 -0.07 0.03 -0.04 1.79 1.54 3d6bA1 LYS 36 HG2 -0.10 -0.04 -0.10 -0.04 1.46 1.19 3d6bA1 LYS 36 HG3 0.12 -0.01 -0.02 -0.04 1.46 1.51 3d6bA1 LYS 36 HD2 -0.03 0.07 -0.13 -0.04 1.69 1.56 3d6bA1 LYS 36 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 3d6bA1 LYS 36 HE2 0.08 -0.01 -0.03 -0.04 2.99 3.00 3d6bA1 LYS 36 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 3d6bA1 LEU 37 H -0.36 0.40 0.14 -0.55 8.37 8.00 3d6bA1 LEU 37 HA -0.31 0.13 0.87 -0.75 4.35 4.29 3d6bA1 LEU 37 HB2 -0.28 0.18 0.28 -0.04 1.64 1.78 3d6bA1 LEU 37 HB3 -0.34 -0.10 0.06 -0.04 1.64 1.22 3d6bA1 LEU 37 HG -0.71 0.02 -0.09 -0.04 1.64 0.82 3d6bA1 LEU 37 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.71 3d6bA1 LEU 37 HD23 -0.92 0.00 -0.03 -0.04 0.89 -0.10 3d6bA1 ALA 38 H -0.12 0.58 0.22 -0.55 8.40 8.53 3d6bA1 ALA 38 HA 0.01 -0.04 0.49 -0.75 4.34 4.05 3d6bA1 ALA 38 HB3 -0.04 0.07 0.15 -0.04 1.41 1.54 3d6bA1 PRO 39 HA -0.00 0.04 0.42 -0.51 4.44 4.39 3d6bA1 PRO 39 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.19 3d6bA1 PRO 39 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 3d6bA1 PRO 39 HG2 -0.05 0.25 0.02 -0.04 2.03 2.20 3d6bA1 PRO 39 HG3 -0.04 0.00 0.01 -0.04 2.03 1.97 3d6bA1 PRO 39 HD2 -0.10 0.03 -0.78 -0.04 3.68 2.80 3d6bA1 PRO 39 HD3 -0.08 0.26 -0.19 -0.04 3.65 3.60 3d6bA1 ARG 40 H -0.01 0.34 -0.49 -0.55 8.46 7.75 3d6bA1 ARG 40 HA 0.05 0.07 0.55 -0.75 4.34 4.26 3d6bA1 ARG 40 HB2 -0.02 0.18 0.20 -0.04 1.90 2.22 3d6bA1 ARG 40 HB3 0.14 -0.10 -0.01 -0.04 1.80 1.79 3d6bA1 ARG 40 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 3d6bA1 ARG 40 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.67 3d6bA1 ARG 40 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 3d6bA1 ARG 40 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.12 3d6bA1 VAL 41 H 0.09 0.45 -0.11 -0.55 8.24 8.12 3d6bA1 VAL 41 HA 0.19 -0.02 -0.00 -0.75 4.13 3.55 3d6bA1 VAL 41 HB 0.23 0.09 0.03 -0.04 2.12 2.43 3d6bA1 VAL 41 HG13 0.01 0.11 0.10 -0.04 0.97 1.14 3d6bA1 VAL 41 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 3d6bA1 THR 42 H 0.04 0.27 -0.02 -0.55 8.28 8.01 3d6bA1 THR 42 HA 0.00 0.04 0.33 -0.75 4.39 4.02 3d6bA1 THR 42 HB 0.02 0.02 0.10 -0.04 4.32 4.42 3d6bA1 THR 42 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3d6bA1 GLU 43 H 0.06 0.22 -0.11 -0.55 8.60 8.23 3d6bA1 GLU 43 HA -0.00 0.08 0.52 -0.75 4.29 4.13 3d6bA1 GLU 43 HB2 0.08 0.11 0.10 -0.04 2.09 2.34 3d6bA1 GLU 43 HB3 0.14 0.01 -0.02 -0.04 1.99 2.07 3d6bA1 GLU 43 HG2 0.05 -0.03 0.00 -0.04 2.34 2.33 3d6bA1 GLU 43 HG3 0.08 0.03 0.02 -0.04 2.34 2.43 3d6bA1 ALA 44 H 0.10 0.47 -0.10 -0.55 8.40 8.33 3d6bA1 ALA 44 HA 0.10 -0.02 0.43 -0.75 4.34 4.10 3d6bA1 ALA 44 HB3 0.15 0.04 0.00 -0.04 1.41 1.55 3d6bA1 PHE 45 H 0.16 0.69 -0.16 -0.55 8.34 8.48 3d6bA1 PHE 45 HA -0.05 -0.03 0.32 -0.75 4.62 4.11 3d6bA1 PHE 45 HB2 -0.11 -0.06 0.07 -0.04 3.15 3.00 3d6bA1 PHE 45 HB3 -0.07 0.13 0.12 -0.04 3.06 3.20 3d6bA1 PHE 45 HD2 -0.09 -0.04 -0.12 -0.04 7.28 6.99 3d6bA1 PHE 45 HE2 -0.06 -0.10 0.02 -0.04 7.38 7.20 3d6bA1 PHE 45 HZ -0.05 0.10 0.08 -0.04 7.32 7.41 3d6bA1 ARG 46 H 0.08 0.49 -0.05 -0.55 8.46 8.43 3d6bA1 ARG 46 HA -0.05 0.01 0.39 -0.75 4.34 3.93 3d6bA1 ARG 46 HB2 -0.08 0.10 0.20 -0.04 1.90 2.08 3d6bA1 ARG 46 HB3 -0.41 0.02 0.19 -0.04 1.80 1.56 3d6bA1 ARG 46 HG2 -0.67 0.01 -0.12 -0.04 1.67 0.85 3d6bA1 ARG 46 HG3 -0.15 -0.03 0.06 -0.04 1.67 1.51 3d6bA1 ARG 46 HD2 -0.22 -0.02 -0.01 -0.04 3.22 2.93 3d6bA1 ARG 46 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.02 3d6bA1 HIS 47 H -0.06 0.44 -0.27 -0.55 8.41 7.97 3d6bA1 HIS 47 HA -0.02 0.19 0.75 -0.75 4.63 4.80 3d6bA1 HIS 47 HB2 0.01 0.03 0.00 -0.04 3.26 3.27 3d6bA1 HIS 47 HB3 -0.00 -0.04 0.09 -0.04 3.20 3.21 3d6bA1 HIS 47 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 3d6bA1 HIS 47 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 3d6bA1 GLU 48 H -0.05 0.23 -0.43 -0.55 8.60 7.81 3d6bA1 GLU 48 HA -0.03 0.29 0.34 -0.75 4.29 4.14 3d6bA1 GLU 48 HB2 -0.01 -0.03 -0.19 -0.04 2.09 1.83 3d6bA1 GLU 48 HB3 0.11 0.03 0.24 -0.04 1.99 2.33 3d6bA1 GLU 48 HG2 0.17 -0.02 0.14 -0.04 2.34 2.59 3d6bA1 GLU 48 HG3 -0.01 0.16 0.18 -0.04 2.34 2.62 3d6bA1 THR 49 H 0.07 0.33 0.05 -0.55 8.28 8.18 3d6bA1 THR 49 HA 0.09 0.11 0.57 -0.75 4.39 4.41 3d6bA1 THR 49 HB 0.08 0.00 -0.02 -0.04 4.32 4.35 3d6bA1 THR 49 HG23 0.12 -0.05 -0.04 -0.04 1.22 1.21 3d6bA1 THR 50 H 0.10 0.15 0.15 -0.55 8.28 8.13 3d6bA1 THR 50 HA 0.13 0.11 0.61 -0.75 4.39 4.49 3d6bA1 THR 50 HB 0.10 -0.02 0.16 -0.04 4.32 4.53 3d6bA1 THR 50 HG23 0.12 -0.04 -0.10 -0.04 1.22 1.16 3d6bA1 ASP 51 H 0.15 0.28 0.04 -0.55 8.40 8.32 3d6bA1 ASP 51 HA 0.10 0.17 0.69 -0.75 4.63 4.84 3d6bA1 ASP 51 HB2 0.10 0.09 -0.10 -0.04 2.71 2.75 3d6bA1 ASP 51 HB3 0.10 -0.00 0.16 -0.04 2.70 2.91 3d6bA1 ALA 52 H 0.13 0.24 -0.02 -0.55 8.40 8.20 3d6bA1 ALA 52 HA 0.32 0.10 0.51 -0.75 4.34 4.51 3d6bA1 ALA 52 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 3d6bA1 ALA 53 H 0.11 0.08 -0.24 -0.55 8.40 7.81 3d6bA1 ALA 53 HA 0.11 0.09 0.23 -0.75 4.34 4.02 3d6bA1 ALA 53 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 3d6bA1 ILE 54 H 0.08 0.29 -0.50 -0.55 8.25 7.58 3d6bA1 ILE 54 HA 0.03 0.04 0.42 -0.75 4.18 3.91 3d6bA1 ILE 54 HB -0.15 0.11 0.07 -0.04 1.89 1.88 3d6bA1 ILE 54 HG12 -0.10 0.01 -0.00 -0.04 1.49 1.36 3d6bA1 ILE 54 HG13 -0.00 -0.08 0.00 -0.04 1.21 1.09 3d6bA1 ILE 54 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 3d6bA1 ILE 54 HD13 -0.11 0.02 0.04 -0.04 0.88 0.79 3d6bA1 PHE 55 H 0.25 0.48 -0.06 -0.55 8.34 8.47 3d6bA1 PHE 55 HA 0.02 0.01 0.44 -0.75 4.62 4.34 3d6bA1 PHE 55 HB2 0.05 0.13 0.14 -0.04 3.15 3.43 3d6bA1 PHE 55 HB3 0.04 0.04 0.05 -0.04 3.06 3.15 3d6bA1 PHE 55 HD2 0.05 0.19 0.13 -0.04 7.28 7.61 3d6bA1 PHE 55 HE2 0.07 0.04 0.04 -0.04 7.38 7.49 3d6bA1 PHE 55 HZ 0.07 -0.04 0.04 -0.04 7.32 7.35 3d6bA1 ARG 56 H 0.16 0.16 -0.13 -0.55 8.46 8.11 3d6bA1 ARG 56 HA 0.05 0.35 0.59 -0.75 4.34 4.58 3d6bA1 ARG 56 HB2 0.07 0.02 0.11 -0.04 1.90 2.05 3d6bA1 ARG 56 HB3 0.03 -0.03 -0.05 -0.04 1.80 1.72 3d6bA1 ARG 56 HG2 0.05 0.05 -0.28 -0.04 1.67 1.45 3d6bA1 ARG 56 HG3 0.09 0.07 -0.07 -0.04 1.67 1.72 3d6bA1 ARG 56 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.14 3d6bA1 ARG 56 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 3d6bA1 GLU 57 H 0.02 0.32 -0.17 -0.55 8.60 8.23 3d6bA1 GLU 57 HA -0.04 0.03 0.40 -0.75 4.29 3.93 3d6bA1 GLU 57 HB2 0.04 0.08 0.15 -0.04 2.09 2.31 3d6bA1 GLU 57 HB3 0.06 -0.03 -0.03 -0.04 1.99 1.95 3d6bA1 GLU 57 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.35 3d6bA1 GLU 57 HG3 0.05 0.15 0.03 -0.04 2.34 2.52 3d6bA1 MET 58 H -0.14 0.61 -0.11 -0.55 8.47 8.28 3d6bA1 MET 58 HA -0.47 0.01 0.42 -0.75 4.52 3.73 3d6bA1 MET 58 HB2 -0.10 0.12 0.11 -0.04 2.15 2.23 3d6bA1 MET 58 HB3 -0.12 -0.10 -0.10 -0.04 2.03 1.67 3d6bA1 MET 58 HG2 -0.27 -0.05 -0.03 -0.04 2.63 2.24 3d6bA1 MET 58 HG3 -0.15 0.10 0.02 -0.04 2.56 2.49 3d6bA1 MET 58 HE3 -0.30 0.03 -0.17 -0.04 2.10 1.62 3d6bA1 GLY 59 H -0.03 0.74 -0.14 -0.55 8.43 8.46 3d6bA1 GLY 59 HA2 -0.03 0.06 0.47 -0.51 4.01 4.00 3d6bA1 GLY 59 HA3 -0.01 0.27 0.02 -0.51 4.01 3.79 3d6bA1 GLU 60 H -0.06 0.66 -0.13 -0.55 8.60 8.52 3d6bA1 GLU 60 HA -0.04 0.02 0.33 -0.75 4.29 3.84 3d6bA1 GLU 60 HB2 -0.06 0.11 0.14 -0.04 2.09 2.25 3d6bA1 GLU 60 HB3 -0.04 -0.09 0.06 -0.04 1.99 1.88 3d6bA1 GLU 60 HG2 -0.03 -0.08 0.06 -0.04 2.34 2.25 3d6bA1 GLU 60 HG3 -0.03 0.07 0.08 -0.04 2.34 2.42 3d6bA1 ILE 61 H -0.12 0.28 -0.55 -0.55 8.25 7.31 3d6bA1 ILE 61 HA -0.06 0.17 0.92 -0.75 4.18 4.46 3d6bA1 ILE 61 HB -0.08 -0.07 0.09 -0.04 1.89 1.78 3d6bA1 ILE 61 HG12 -0.25 0.22 0.08 -0.04 1.49 1.49 3d6bA1 ILE 61 HG13 -0.21 -0.04 -0.09 -0.04 1.21 0.82 3d6bA1 ILE 61 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 3d6bA1 ILE 61 HD13 -0.46 -0.04 -0.06 -0.04 0.88 0.28 3d6bA1 GLY 62 H -0.07 0.52 -0.08 -0.55 8.43 8.25 3d6bA1 GLY 62 HA2 -0.06 0.16 0.38 -0.51 4.01 3.99 3d6bA1 GLY 62 HA3 -0.06 0.00 0.40 -0.51 4.01 3.85 3d6bA1 LEU 63 H -0.08 0.46 0.08 -0.55 8.37 8.29 3d6bA1 LEU 63 HA -0.05 0.14 0.78 -0.75 4.35 4.46 3d6bA1 LEU 63 HB2 -0.11 0.02 -0.02 -0.04 1.64 1.49 3d6bA1 LEU 63 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 3d6bA1 LEU 63 HG -0.14 0.09 -0.25 -0.04 1.64 1.30 3d6bA1 LEU 63 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.71 3d6bA1 LEU 63 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.69 3d6bA1 LEU 64 H -0.05 0.21 -0.03 -0.55 8.37 7.96 3d6bA1 LEU 64 HA -0.01 0.02 0.82 -0.75 4.35 4.43 3d6bA1 LEU 64 HB2 0.01 0.26 0.15 -0.04 1.64 2.01 3d6bA1 LEU 64 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 3d6bA1 LEU 64 HG -0.00 -0.10 -0.30 -0.04 1.64 1.20 3d6bA1 LEU 64 HD13 0.15 0.04 -0.02 -0.04 0.93 1.05 3d6bA1 LEU 64 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 3d6bA1 GLY 65 H -0.08 0.05 0.08 -0.55 8.43 7.94 3d6bA1 GLY 65 HA2 -0.19 -0.08 0.33 -0.51 4.01 3.56 3d6bA1 GLY 65 HA3 -0.11 0.11 0.41 -0.51 4.01 3.91 3d6bA1 PRO 66 HA -0.13 0.22 0.12 -0.51 4.44 4.14 3d6bA1 PRO 66 HB2 -0.18 -0.06 -0.09 -0.04 2.28 1.91 3d6bA1 PRO 66 HB3 -0.07 0.05 -0.08 -0.04 2.02 1.87 3d6bA1 PRO 66 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 3d6bA1 PRO 66 HG3 -0.06 0.22 -0.12 -0.04 2.03 2.03 3d6bA1 PRO 66 HD2 -0.65 -0.00 0.08 -0.04 3.68 3.07 3d6bA1 PRO 66 HD3 -0.20 0.06 0.02 -0.04 3.65 3.49 3d6bA1 THR 67 H -0.36 0.01 -0.33 -0.55 8.28 7.05 3d6bA1 THR 67 HA -0.28 0.42 0.56 -0.75 4.39 4.34 3d6bA1 THR 67 HB -0.46 0.03 0.01 -0.04 4.32 3.86 3d6bA1 THR 67 HG23 -0.63 -0.02 -0.22 -0.04 1.22 0.31 3d6bA1 ILE 68 H -0.26 0.18 -0.34 -0.55 8.25 7.29 3d6bA1 ILE 68 HA -0.56 0.07 0.44 -0.75 4.18 3.38 3d6bA1 ILE 68 HB -0.15 0.21 0.14 -0.04 1.89 2.05 3d6bA1 ILE 68 HG12 -0.20 -0.16 -0.00 -0.04 1.49 1.08 3d6bA1 ILE 68 HG13 -0.12 0.02 -0.01 -0.04 1.21 1.06 3d6bA1 ILE 68 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.69 3d6bA1 ILE 68 HD13 -0.33 -0.01 -0.16 -0.04 0.88 0.34 3d6bA1 PRO 69 HA -0.11 0.10 0.41 -0.51 4.44 4.32 3d6bA1 PRO 69 HB2 -0.01 -0.12 -0.01 -0.04 2.28 2.10 3d6bA1 PRO 69 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 3d6bA1 PRO 69 HG2 0.14 0.04 0.07 -0.04 2.03 2.24 3d6bA1 PRO 69 HG3 -0.14 0.12 0.09 -0.04 2.03 2.06 3d6bA1 PRO 69 HD2 -0.40 0.06 0.16 -0.04 3.68 3.46 3d6bA1 PRO 69 HD3 -0.95 0.18 0.24 -0.04 3.65 3.08 3d6bA1 GLU 70 H -0.07 0.14 0.07 -0.55 8.60 8.20 3d6bA1 GLU 70 HA -0.06 0.53 0.32 -0.75 4.29 4.32 3d6bA1 GLU 70 HB2 -0.06 -0.09 0.08 -0.04 2.09 1.98 3d6bA1 GLU 70 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.85 3d6bA1 GLU 70 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.26 3d6bA1 GLU 70 HG3 -0.06 0.10 -0.19 -0.04 2.34 2.15 3d6bA1 GLN 71 H -0.12 0.02 -0.29 -0.55 8.47 7.53 3d6bA1 GLN 71 HA -0.17 0.06 0.36 -0.75 4.36 3.85 3d6bA1 GLN 71 HB2 -0.22 -0.03 0.06 -0.04 2.15 1.92 3d6bA1 GLN 71 HB3 -0.48 -0.01 -0.01 -0.04 2.02 1.48 3d6bA1 GLN 71 HG2 -0.86 0.05 -0.21 -0.04 2.40 1.34 3d6bA1 GLN 71 HG3 -0.29 -0.01 0.03 -0.04 2.39 2.08 3d6bA1 GLN 71 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.82 3d6bA1 GLN 71 HE22 -0.15 -0.00 -0.02 -0.04 7.69 7.47 3d6bA1 TYR 72 H -0.05 0.31 -0.38 -0.55 8.29 7.62 3d6bA1 TYR 72 HA 0.00 0.22 0.81 -0.75 4.56 4.84 3d6bA1 TYR 72 HB2 0.02 0.01 0.01 -0.04 3.06 3.06 3d6bA1 TYR 72 HB3 0.05 0.02 0.11 -0.04 2.98 3.12 3d6bA1 TYR 72 HD2 0.12 0.05 -0.11 -0.04 7.15 7.17 3d6bA1 TYR 72 HE2 0.18 0.01 -0.07 -0.04 6.85 6.93 3d6bA1 GLY 73 H -0.01 0.46 -0.34 -0.55 8.43 8.00 3d6bA1 GLY 73 HA2 -0.02 0.01 0.25 -0.51 4.01 3.75 3d6bA1 GLY 73 HA3 0.00 0.05 0.39 -0.51 4.01 3.93 3d6bA1 GLY 74 H -0.00 0.06 -0.56 -0.55 8.43 7.38 3d6bA1 GLY 74 HA2 -0.06 0.18 0.44 -0.51 4.01 4.06 3d6bA1 GLY 74 HA3 -0.09 0.04 0.03 -0.51 4.01 3.48 3d6bA1 PRO 75 HA -0.06 0.09 0.57 -0.51 4.44 4.53 3d6bA1 PRO 75 HB2 -0.07 -0.09 0.04 -0.04 2.28 2.12 3d6bA1 PRO 75 HB3 -0.06 0.04 0.11 -0.04 2.02 2.06 3d6bA1 PRO 75 HG2 -0.10 -0.03 0.02 -0.04 2.03 1.88 3d6bA1 PRO 75 HG3 -0.08 0.19 -0.06 -0.04 2.03 2.04 3d6bA1 PRO 75 HD2 -0.11 0.28 0.11 -0.04 3.68 3.92 3d6bA1 PRO 75 HD3 -0.07 0.21 0.09 -0.04 3.65 3.84 3d6bA1 GLY 76 H -0.12 0.57 -0.35 -0.55 8.43 7.99 3d6bA1 GLY 76 HA2 -0.14 0.09 -0.04 -0.51 4.01 3.41 3d6bA1 GLY 76 HA3 -0.09 -0.18 0.24 -0.51 4.01 3.47 3d6bA1 LEU 77 H -0.14 0.75 0.07 -0.55 8.37 8.51 3d6bA1 LEU 77 HA -0.08 0.08 0.72 -0.75 4.35 4.32 3d6bA1 LEU 77 HB2 -0.10 0.07 -0.11 -0.04 1.64 1.45 3d6bA1 LEU 77 HB3 -0.07 -0.25 0.03 -0.04 1.64 1.30 3d6bA1 LEU 77 HG -0.08 0.11 -0.31 -0.04 1.64 1.32 3d6bA1 LEU 77 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 3d6bA1 LEU 77 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 3d6bA1 ASP 78 H -0.07 0.01 0.11 -0.55 8.40 7.90 3d6bA1 ASP 78 HA -0.17 0.30 0.62 -0.75 4.63 4.62 3d6bA1 ASP 78 HB2 0.01 -0.04 0.18 -0.04 2.71 2.83 3d6bA1 ASP 78 HB3 -0.03 0.15 0.09 -0.04 2.70 2.87 3d6bA1 TYR 79 H 0.06 0.24 0.13 -0.55 8.29 8.17 3d6bA1 TYR 79 HA 0.16 0.11 0.40 -0.75 4.56 4.48 3d6bA1 TYR 79 HB2 -0.05 0.09 0.15 -0.04 3.06 3.20 3d6bA1 TYR 79 HB3 -0.26 0.01 0.04 -0.04 2.98 2.72 3d6bA1 TYR 79 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.02 3d6bA1 TYR 79 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 3d6bA1 VAL 80 H 0.13 0.09 -0.18 -0.55 8.24 7.73 3d6bA1 VAL 80 HA 0.12 0.14 0.41 -0.75 4.13 4.04 3d6bA1 VAL 80 HB 0.04 -0.07 0.08 -0.04 2.12 2.12 3d6bA1 VAL 80 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 3d6bA1 VAL 80 HG23 0.18 0.04 -0.02 -0.04 0.95 1.11 3d6bA1 SER 81 H -0.04 0.05 -0.24 -0.55 8.46 7.68 3d6bA1 SER 81 HA -0.15 0.04 0.36 -0.75 4.49 3.98 3d6bA1 SER 81 HB2 -0.05 0.09 0.03 -0.04 3.95 3.98 3d6bA1 SER 81 HB3 -0.06 0.14 -0.07 -0.04 3.93 3.89 3d6bA1 TYR 82 H 0.06 0.45 -0.20 -0.55 8.29 8.05 3d6bA1 TYR 82 HA -0.10 0.07 0.45 -0.75 4.56 4.23 3d6bA1 TYR 82 HB2 -0.05 0.02 -0.01 -0.04 3.06 2.98 3d6bA1 TYR 82 HB3 0.14 0.11 0.08 -0.04 2.98 3.26 3d6bA1 TYR 82 HD2 0.18 0.01 0.05 -0.04 7.15 7.35 3d6bA1 TYR 82 HE2 0.13 0.05 -0.01 -0.04 6.85 6.98 3d6bA1 GLY 83 H -0.33 0.50 -0.34 -0.55 8.43 7.71 3d6bA1 GLY 83 HA2 -1.04 -0.01 0.44 -0.51 4.01 2.89 3d6bA1 GLY 83 HA3 -2.50 0.09 0.33 -0.51 4.01 1.42 3d6bA1 LEU 84 H -0.88 0.62 0.08 -0.55 8.37 7.64 3d6bA1 LEU 84 HA -0.35 -0.01 0.42 -0.75 4.35 3.66 3d6bA1 LEU 84 HB2 -0.24 0.09 0.07 -0.04 1.64 1.52 3d6bA1 LEU 84 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.44 3d6bA1 LEU 84 HG -0.64 0.07 -0.02 -0.04 1.64 1.01 3d6bA1 LEU 84 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 3d6bA1 LEU 84 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3d6bA1 ILE 85 H -0.19 0.53 -0.36 -0.55 8.25 7.68 3d6bA1 ILE 85 HA -0.02 0.03 0.49 -0.75 4.18 3.93 3d6bA1 ILE 85 HB 0.04 0.12 0.19 -0.04 1.89 2.19 3d6bA1 ILE 85 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.44 3d6bA1 ILE 85 HG13 -0.05 0.04 -0.02 -0.04 1.21 1.14 3d6bA1 ILE 85 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 3d6bA1 ILE 85 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3d6bA1 ALA 86 H -0.12 0.55 0.02 -0.55 8.40 8.30 3d6bA1 ALA 86 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 3d6bA1 ALA 86 HB3 -0.10 0.02 0.17 -0.04 1.41 1.46 3d6bA1 ARG 87 H -0.01 0.53 -0.32 -0.55 8.46 8.11 3d6bA1 ARG 87 HA 0.09 -0.03 0.39 -0.75 4.34 4.05 3d6bA1 ARG 87 HB2 0.34 0.03 -0.12 -0.04 1.90 2.12 3d6bA1 ARG 87 HB3 0.13 0.11 0.05 -0.04 1.80 2.05 3d6bA1 ARG 87 HG2 0.13 0.01 -0.24 -0.04 1.67 1.52 3d6bA1 ARG 87 HG3 0.13 -0.07 -0.02 -0.04 1.67 1.67 3d6bA1 ARG 87 HD2 0.34 0.03 -0.07 -0.04 3.22 3.48 3d6bA1 ARG 87 HD3 0.38 -0.02 -0.07 -0.04 3.22 3.47 3d6bA1 GLU 88 H 0.04 0.49 -0.15 -0.55 8.60 8.43 3d6bA1 GLU 88 HA 0.09 0.05 0.55 -0.75 4.29 4.22 3d6bA1 GLU 88 HB2 0.06 0.11 0.07 -0.04 2.09 2.28 3d6bA1 GLU 88 HB3 0.08 -0.04 -0.20 -0.04 1.99 1.79 3d6bA1 GLU 88 HG2 0.06 0.21 0.11 -0.04 2.34 2.68 3d6bA1 GLU 88 HG3 0.12 0.07 0.08 -0.04 2.34 2.56 3d6bA1 VAL 89 H 0.06 0.54 -0.13 -0.55 8.24 8.16 3d6bA1 VAL 89 HA 0.07 0.06 0.59 -0.75 4.13 4.09 3d6bA1 VAL 89 HB 0.08 0.07 0.11 -0.04 2.12 2.34 3d6bA1 VAL 89 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.83 3d6bA1 VAL 89 HG23 0.09 0.05 -0.00 -0.04 0.95 1.05 3d6bA1 GLU 90 H 0.07 0.62 -0.03 -0.55 8.60 8.70 3d6bA1 GLU 90 HA 0.09 0.06 0.13 -0.75 4.29 3.81 3d6bA1 GLU 90 HB2 0.06 0.00 0.07 -0.04 2.09 2.18 3d6bA1 GLU 90 HB3 0.05 0.16 0.12 -0.04 1.99 2.28 3d6bA1 GLU 90 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 3d6bA1 GLU 90 HG3 0.07 -0.15 -0.13 -0.04 2.34 2.08 3d6bA1 ARG 91 H 0.06 0.37 -0.41 -0.55 8.46 7.93 3d6bA1 ARG 91 HA 0.01 0.04 0.07 -0.75 4.34 3.70 3d6bA1 ARG 91 HB2 0.06 0.20 0.17 -0.04 1.90 2.29 3d6bA1 ARG 91 HB3 0.06 0.18 0.01 -0.04 1.80 2.00 3d6bA1 ARG 91 HG2 0.06 -0.02 -0.10 -0.04 1.67 1.57 3d6bA1 ARG 91 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 3d6bA1 ARG 91 HD2 0.08 0.02 -0.02 -0.04 3.22 3.25 3d6bA1 ARG 91 HD3 0.14 -0.05 -0.02 -0.04 3.22 3.25 3d6bA1 VAL 92 H 0.09 0.27 -0.47 -0.55 8.24 7.58 3d6bA1 VAL 92 HA 0.10 0.09 0.69 -0.75 4.13 4.25 3d6bA1 VAL 92 HB 0.13 0.12 0.16 -0.04 2.12 2.49 3d6bA1 VAL 92 HG13 0.15 -0.05 -0.24 -0.04 0.97 0.79 3d6bA1 VAL 92 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.84 3d6bA1 ASP 93 H 0.15 0.52 0.13 -0.55 8.40 8.66 3d6bA1 ASP 93 HA 0.03 0.16 0.60 -0.75 4.63 4.66 3d6bA1 ASP 93 HB2 -0.07 0.20 -0.32 -0.04 2.71 2.47 3d6bA1 ASP 93 HB3 -0.25 -0.12 -0.02 -0.04 2.70 2.27 3d6bA1 SER 94 H 0.04 0.24 0.15 -0.55 8.46 8.34 3d6bA1 SER 94 HA 0.05 0.09 0.43 -0.75 4.49 4.31 3d6bA1 SER 94 HB2 0.02 -0.06 0.07 -0.04 3.95 3.95 3d6bA1 SER 94 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 3d6bA1 GLY 95 H -0.07 0.07 -0.25 -0.55 8.43 7.64 3d6bA1 GLY 95 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 3d6bA1 GLY 95 HA3 -0.10 0.01 0.11 -0.51 4.01 3.51 3d6bA1 TYR 96 H -0.21 0.11 -0.24 -0.55 8.29 7.40 3d6bA1 TYR 96 HA 0.00 0.12 0.49 -0.75 4.56 4.42 3d6bA1 TYR 96 HB2 0.02 0.17 0.09 -0.04 3.06 3.30 3d6bA1 TYR 96 HB3 0.01 0.02 -0.00 -0.04 2.98 2.97 3d6bA1 TYR 96 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 3d6bA1 TYR 96 HE2 0.01 0.09 -0.03 -0.04 6.85 6.88 3d6bA1 ARG 97 H 0.13 0.35 -0.22 -0.55 8.46 8.17 3d6bA1 ARG 97 HA 0.10 0.04 0.40 -0.75 4.34 4.13 3d6bA1 ARG 97 HB2 0.09 0.03 -0.02 -0.04 1.90 1.95 3d6bA1 ARG 97 HB3 0.07 0.08 0.07 -0.04 1.80 1.97 3d6bA1 ARG 97 HG2 0.07 -0.04 0.11 -0.04 1.67 1.77 3d6bA1 ARG 97 HG3 0.05 0.06 0.07 -0.04 1.67 1.81 3d6bA1 ARG 97 HD2 0.07 -0.06 -0.31 -0.04 3.22 2.89 3d6bA1 ARG 97 HD3 0.03 -0.01 -0.14 -0.04 3.22 3.06 3d6bA1 SER 98 H 0.08 0.40 -0.42 -0.55 8.46 7.98 3d6bA1 SER 98 HA 0.11 -0.01 0.39 -0.75 4.49 4.22 3d6bA1 SER 98 HB2 0.08 0.10 0.15 -0.04 3.95 4.24 3d6bA1 SER 98 HB3 0.10 0.16 0.14 -0.04 3.93 4.29 3d6bA1 MET 99 H 0.11 0.38 -0.24 -0.55 8.47 8.16 3d6bA1 MET 99 HA 0.21 0.04 0.41 -0.75 4.52 4.43 3d6bA1 MET 99 HB2 -0.04 0.18 0.15 -0.04 2.15 2.40 3d6bA1 MET 99 HB3 -0.28 -0.03 -0.02 -0.04 2.03 1.66 3d6bA1 MET 99 HG2 0.20 -0.06 0.07 -0.04 2.63 2.80 3d6bA1 MET 99 HG3 0.13 0.12 0.10 -0.04 2.56 2.87 3d6bA1 MET 99 HE3 0.19 -0.04 0.05 -0.04 2.10 2.27 3d6bA1 MET 100 H 0.07 0.40 -0.14 -0.55 8.47 8.25 3d6bA1 MET 100 HA 0.07 0.06 0.47 -0.75 4.52 4.37 3d6bA1 MET 100 HB2 0.04 0.03 0.09 -0.04 2.15 2.27 3d6bA1 MET 100 HB3 0.09 0.08 0.20 -0.04 2.03 2.35 3d6bA1 MET 100 HG2 0.09 -0.10 -0.05 -0.04 2.63 2.53 3d6bA1 MET 100 HG3 0.05 0.07 -0.01 -0.04 2.56 2.62 3d6bA1 MET 100 HE3 0.22 0.04 0.04 -0.04 2.10 2.37 3d6bA1 SER 101 H 0.12 0.71 0.00 -0.55 8.46 8.75 3d6bA1 SER 101 HA 0.20 -0.04 0.42 -0.75 4.49 4.32 3d6bA1 SER 101 HB2 0.14 -0.06 0.11 -0.04 3.95 4.10 3d6bA1 SER 101 HB3 0.13 0.00 0.10 -0.04 3.93 4.13 3d6bA1 VAL 102 H 0.13 0.49 -0.27 -0.55 8.24 8.03 3d6bA1 VAL 102 HA 0.05 -0.02 0.49 -0.75 4.13 3.90 3d6bA1 VAL 102 HB 0.17 0.15 0.14 -0.04 2.12 2.54 3d6bA1 VAL 102 HG13 0.13 0.03 -0.17 -0.04 0.97 0.92 3d6bA1 VAL 102 HG23 0.13 0.02 0.07 -0.04 0.95 1.13 3d6bA1 GLN 103 H 0.17 0.49 -0.10 -0.55 8.47 8.50 3d6bA1 GLN 103 HA 0.10 0.01 0.44 -0.75 4.36 4.15 3d6bA1 GLN 103 HB2 0.18 0.15 0.28 -0.04 2.15 2.72 3d6bA1 GLN 103 HB3 0.13 -0.01 0.00 -0.04 2.02 2.10 3d6bA1 GLN 103 HG2 0.32 0.06 0.15 -0.04 2.40 2.89 3d6bA1 GLN 103 HG3 0.56 0.00 0.10 -0.04 2.39 3.01 3d6bA1 GLN 103 HE21 0.09 0.11 0.17 -0.04 6.97 7.29 3d6bA1 GLN 103 HE22 0.15 0.04 0.07 -0.04 7.69 7.90 3d6bA1 SER 104 H 0.07 0.62 -0.05 -0.55 8.46 8.55 3d6bA1 SER 104 HA -0.05 0.03 0.49 -0.75 4.49 4.21 3d6bA1 SER 104 HB2 0.02 -0.00 0.22 -0.04 3.95 4.14 3d6bA1 SER 104 HB3 -0.34 -0.06 0.09 -0.04 3.93 3.58 3d6bA1 SER 105 H 0.07 0.60 0.14 -0.55 8.46 8.72 3d6bA1 SER 105 HA 0.03 0.04 0.33 -0.75 4.49 4.13 3d6bA1 SER 105 HB2 0.11 0.20 0.13 -0.04 3.95 4.35 3d6bA1 SER 105 HB3 0.08 0.06 0.01 -0.04 3.93 4.03 3d6bA1 LEU 106 H 0.02 0.32 -0.13 -0.55 8.37 8.04 3d6bA1 LEU 106 HA -0.13 0.13 0.77 -0.75 4.35 4.37 3d6bA1 LEU 106 HB2 -0.05 0.16 0.13 -0.04 1.64 1.84 3d6bA1 LEU 106 HB3 -0.51 -0.05 0.08 -0.04 1.64 1.11 3d6bA1 LEU 106 HG -0.14 0.01 -0.11 -0.04 1.64 1.35 3d6bA1 LEU 106 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 3d6bA1 LEU 106 HD23 -0.71 0.02 -0.26 -0.04 0.89 -0.11 3d6bA1 VAL 107 H 0.07 0.05 -0.26 -0.55 8.24 7.55 3d6bA1 VAL 107 HA 0.14 0.19 0.89 -0.75 4.13 4.59 3d6bA1 VAL 107 HB 0.06 0.14 0.11 -0.04 2.12 2.40 3d6bA1 VAL 107 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 3d6bA1 VAL 107 HG23 0.09 0.01 -0.49 -0.04 0.95 0.51 3d6bA1 MET 108 H 0.05 0.52 0.15 -0.55 8.47 8.65 3d6bA1 MET 108 HA 0.05 0.03 0.44 -0.75 4.52 4.29 3d6bA1 MET 108 HB2 -0.01 0.16 0.31 -0.04 2.15 2.56 3d6bA1 MET 108 HB3 -0.01 -0.06 0.05 -0.04 2.03 1.97 3d6bA1 MET 108 HG2 0.05 -0.05 -0.04 -0.04 2.63 2.54 3d6bA1 MET 108 HG3 0.05 0.10 0.05 -0.04 2.56 2.72 3d6bA1 MET 108 HE3 -0.02 0.06 -0.10 -0.04 2.10 2.00 3d6bA1 VAL 109 H 0.04 0.30 -0.10 -0.55 8.24 7.92 3d6bA1 VAL 109 HA 0.06 0.02 0.40 -0.75 4.13 3.86 3d6bA1 VAL 109 HB 0.05 0.22 0.11 -0.04 2.12 2.47 3d6bA1 VAL 109 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.79 3d6bA1 VAL 109 HG23 0.00 0.01 -0.02 -0.04 0.95 0.89 3d6bA1 PRO 110 HA 0.10 0.05 0.35 -0.51 4.44 4.44 3d6bA1 PRO 110 HB2 0.26 0.02 -0.22 -0.04 2.28 2.30 3d6bA1 PRO 110 HB3 0.67 0.01 -0.06 -0.04 2.02 2.59 3d6bA1 PRO 110 HG2 0.16 0.25 -0.18 -0.04 2.03 2.21 3d6bA1 PRO 110 HG3 0.39 0.23 -0.22 -0.04 2.03 2.39 3d6bA1 PRO 110 HD2 0.13 -0.15 -0.74 -0.04 3.68 2.87 3d6bA1 PRO 110 HD3 0.22 0.22 -0.15 -0.04 3.65 3.90 3d6bA1 ILE 111 H 0.07 0.41 -0.43 -0.55 8.25 7.75 3d6bA1 ILE 111 HA 0.02 0.01 0.42 -0.75 4.18 3.88 3d6bA1 ILE 111 HB 0.05 0.12 0.06 -0.04 1.89 2.08 3d6bA1 ILE 111 HG12 -0.08 -0.06 -0.10 -0.04 1.49 1.20 3d6bA1 ILE 111 HG13 -0.00 0.09 -0.04 -0.04 1.21 1.22 3d6bA1 ILE 111 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.72 3d6bA1 ILE 111 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 3d6bA1 PHE 112 H 0.12 0.60 -0.06 -0.55 8.34 8.44 3d6bA1 PHE 112 HA -0.15 0.01 0.34 -0.75 4.62 4.06 3d6bA1 PHE 112 HB2 -0.09 -0.02 0.09 -0.04 3.15 3.09 3d6bA1 PHE 112 HB3 -0.08 0.04 0.11 -0.04 3.06 3.08 3d6bA1 PHE 112 HD2 -0.10 -0.00 -0.08 -0.04 7.28 7.06 3d6bA1 PHE 112 HE2 0.13 -0.04 -0.03 -0.04 7.38 7.41 3d6bA1 PHE 112 HZ 0.05 -0.03 0.00 -0.04 7.32 7.30 3d6bA1 GLU 113 H -0.15 0.51 -0.22 -0.55 8.60 8.20 3d6bA1 GLU 113 HA -0.38 0.06 0.45 -0.75 4.29 3.67 3d6bA1 GLU 113 HB2 -0.35 0.19 0.07 -0.04 2.09 1.96 3d6bA1 GLU 113 HB3 -1.67 -0.02 -0.05 -0.04 1.99 0.20 3d6bA1 GLU 113 HG2 -0.28 -0.06 -0.05 -0.04 2.34 1.90 3d6bA1 GLU 113 HG3 -0.32 -0.00 0.00 -0.04 2.34 1.97 3d6bA1 PHE 114 H -0.11 0.37 -0.18 -0.55 8.34 7.87 3d6bA1 PHE 114 HA 0.10 0.25 0.83 -0.75 4.62 5.04 3d6bA1 PHE 114 HB2 0.09 0.10 -0.06 -0.04 3.15 3.24 3d6bA1 PHE 114 HB3 0.09 -0.15 -0.17 -0.04 3.06 2.79 3d6bA1 PHE 114 HD2 0.21 0.11 -0.14 -0.04 7.28 7.42 3d6bA1 PHE 114 HE2 0.18 0.02 -0.05 -0.04 7.38 7.49 3d6bA1 PHE 114 HZ 0.14 -0.00 -0.05 -0.04 7.32 7.36 3d6bA1 GLY 115 H 0.03 0.39 -0.06 -0.55 8.43 8.24 3d6bA1 GLY 115 HA2 0.02 -0.02 0.48 -0.51 4.01 3.98 3d6bA1 GLY 115 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 3d6bA1 SER 116 H 0.01 0.11 0.21 -0.55 8.46 8.24 3d6bA1 SER 116 HA 0.15 0.20 0.63 -0.75 4.49 4.71 3d6bA1 SER 116 HB2 0.05 -0.03 0.21 -0.04 3.95 4.14 3d6bA1 SER 116 HB3 -0.01 0.18 0.20 -0.04 3.93 4.26 3d6bA1 ASP 117 H 0.08 0.18 0.18 -0.55 8.40 8.29 3d6bA1 ASP 117 HA 0.04 0.18 0.42 -0.75 4.63 4.52 3d6bA1 ASP 117 HB2 0.07 -0.02 0.17 -0.04 2.71 2.88 3d6bA1 ASP 117 HB3 0.08 0.03 -0.01 -0.04 2.70 2.76 3d6bA1 ALA 118 H 0.05 0.06 -0.09 -0.55 8.40 7.88 3d6bA1 ALA 118 HA 0.05 0.14 0.54 -0.75 4.34 4.31 3d6bA1 ALA 118 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3d6bA1 GLN 119 H 0.07 0.04 -0.30 -0.55 8.47 7.73 3d6bA1 GLN 119 HA 0.24 0.11 0.52 -0.75 4.36 4.47 3d6bA1 GLN 119 HB2 0.07 0.05 0.16 -0.04 2.15 2.39 3d6bA1 GLN 119 HB3 0.15 0.03 -0.01 -0.04 2.02 2.15 3d6bA1 GLN 119 HG2 0.18 0.07 0.06 -0.04 2.40 2.66 3d6bA1 GLN 119 HG3 0.09 -0.07 0.07 -0.04 2.39 2.44 3d6bA1 GLN 119 HE21 -0.06 0.42 -0.55 -0.04 6.97 6.73 3d6bA1 GLN 119 HE22 0.02 0.49 -0.16 -0.04 7.69 7.99 3d6bA1 LYS 120 H 0.01 0.59 -0.11 -0.55 8.42 8.36 3d6bA1 LYS 120 HA -0.04 -0.01 0.31 -0.75 4.32 3.82 3d6bA1 LYS 120 HB2 -0.20 0.05 0.08 -0.04 1.87 1.75 3d6bA1 LYS 120 HB3 -0.91 -0.02 -0.06 -0.04 1.79 0.75 3d6bA1 LYS 120 HG2 -0.18 -0.10 -0.20 -0.04 1.46 0.93 3d6bA1 LYS 120 HG3 -0.11 0.09 -0.10 -0.04 1.46 1.30 3d6bA1 LYS 120 HD2 -0.53 -0.10 -0.03 -0.04 1.69 0.99 3d6bA1 LYS 120 HD3 -0.38 0.12 0.08 -0.04 1.68 1.45 3d6bA1 LYS 120 HE2 -0.12 0.25 -0.16 -0.04 2.99 2.91 3d6bA1 LYS 120 HE3 -0.07 -0.13 -0.33 -0.04 2.99 2.42 3d6bA1 GLU 121 H 0.04 0.29 -0.36 -0.55 8.60 8.03 3d6bA1 GLU 121 HA 0.16 0.14 0.64 -0.75 4.29 4.47 3d6bA1 GLU 121 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 3d6bA1 GLU 121 HB3 0.23 -0.01 0.04 -0.04 1.99 2.21 3d6bA1 GLU 121 HG2 0.07 0.13 0.19 -0.04 2.34 2.70 3d6bA1 GLU 121 HG3 0.04 0.03 -0.11 -0.04 2.34 2.25 3d6bA1 LYS 122 H 0.01 0.32 -0.25 -0.55 8.42 7.95 3d6bA1 LYS 122 HA -0.11 0.05 0.63 -0.75 4.32 4.14 3d6bA1 LYS 122 HB2 -0.12 0.06 0.16 -0.04 1.87 1.93 3d6bA1 LYS 122 HB3 -0.38 0.04 0.17 -0.04 1.79 1.58 3d6bA1 LYS 122 HG2 -0.58 -0.01 -0.15 -0.04 1.46 0.68 3d6bA1 LYS 122 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.29 3d6bA1 LYS 122 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 3d6bA1 LYS 122 HD3 -0.46 0.01 -0.05 -0.04 1.68 1.13 3d6bA1 LYS 122 HE2 -0.16 0.01 -0.06 -0.04 2.99 2.73 3d6bA1 LYS 122 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3d6bA1 TYR 123 H 0.12 0.40 -0.16 -0.55 8.29 8.10 3d6bA1 TYR 123 HA 0.36 0.13 0.56 -0.75 4.56 4.85 3d6bA1 TYR 123 HB2 0.09 0.09 0.04 -0.04 3.06 3.24 3d6bA1 TYR 123 HB3 0.17 -0.06 -0.09 -0.04 2.98 2.96 3d6bA1 TYR 123 HD2 0.20 0.05 -0.02 -0.04 7.15 7.33 3d6bA1 TYR 123 HE2 -0.07 0.00 -0.07 -0.04 6.85 6.68 3d6bA1 LEU 124 H 0.12 0.41 0.10 -0.55 8.37 8.45 3d6bA1 LEU 124 HA 0.11 -0.07 0.18 -0.75 4.35 3.81 3d6bA1 LEU 124 HB2 0.05 0.24 0.23 -0.04 1.64 2.12 3d6bA1 LEU 124 HB3 0.07 0.04 0.05 -0.04 1.64 1.76 3d6bA1 LEU 124 HG 0.02 -0.05 0.11 -0.04 1.64 1.67 3d6bA1 LEU 124 HD13 -0.12 -0.02 0.00 -0.04 0.93 0.75 3d6bA1 LEU 124 HD23 0.06 -0.00 0.04 -0.04 0.89 0.95 3d6bA1 PRO 125 HA 0.00 0.18 0.45 -0.51 4.44 4.56 3d6bA1 PRO 125 HB2 -0.09 -0.01 -0.07 -0.04 2.28 2.08 3d6bA1 PRO 125 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 3d6bA1 PRO 125 HG2 0.02 0.12 0.03 -0.04 2.03 2.15 3d6bA1 PRO 125 HG3 0.10 -0.00 -0.02 -0.04 2.03 2.06 3d6bA1 PRO 125 HD2 -0.01 0.11 -0.44 -0.04 3.68 3.30 3d6bA1 PRO 125 HD3 0.08 0.20 0.12 -0.04 3.65 4.01 3d6bA1 LYS 126 H -0.15 0.29 -0.26 -0.55 8.42 7.75 3d6bA1 LYS 126 HA -0.22 0.05 0.57 -0.75 4.32 3.95 3d6bA1 LYS 126 HB2 -0.60 0.19 0.10 -0.04 1.87 1.52 3d6bA1 LYS 126 HB3 -0.83 -0.14 -0.02 -0.04 1.79 0.75 3d6bA1 LYS 126 HG2 -0.53 -0.04 -0.01 -0.04 1.46 0.84 3d6bA1 LYS 126 HG3 -0.61 0.09 -0.01 -0.04 1.46 0.89 3d6bA1 LYS 126 HD2 -2.71 0.09 0.00 -0.04 1.69 -0.97 3d6bA1 LYS 126 HD3 -1.93 -0.06 -0.06 -0.04 1.68 -0.41 3d6bA1 LYS 126 HE2 -0.45 -0.02 -0.02 -0.04 2.99 2.46 3d6bA1 LYS 126 HE3 -0.55 0.04 -0.01 -0.04 2.99 2.44 3d6bA1 LEU 127 H 0.10 0.60 -0.05 -0.55 8.37 8.47 3d6bA1 LEU 127 HA 0.14 0.20 0.51 -0.75 4.35 4.45 3d6bA1 LEU 127 HB2 0.10 0.11 0.02 -0.04 1.64 1.83 3d6bA1 LEU 127 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 3d6bA1 LEU 127 HG 0.32 0.11 -0.08 -0.04 1.64 1.95 3d6bA1 LEU 127 HD13 0.13 -0.03 -0.28 -0.04 0.93 0.71 3d6bA1 LEU 127 HD23 0.13 -0.01 -0.23 -0.04 0.89 0.75 3d6bA1 ALA 128 H 0.02 0.50 -0.32 -0.55 8.40 8.05 3d6bA1 ALA 128 HA 0.01 -0.00 0.39 -0.75 4.34 3.98 3d6bA1 ALA 128 HB3 -0.01 0.06 -0.04 -0.04 1.41 1.37 3d6bA1 THR 129 H -0.03 0.32 -0.13 -0.55 8.28 7.90 3d6bA1 THR 129 HA -0.02 0.19 0.57 -0.75 4.39 4.37 3d6bA1 THR 129 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 3d6bA1 THR 129 HG23 -0.05 0.09 0.04 -0.04 1.22 1.25 3d6bA1 GLY 130 H 0.04 0.27 -0.56 -0.55 8.43 7.63 3d6bA1 GLY 130 HA2 0.13 0.11 0.14 -0.51 4.01 3.87 3d6bA1 GLY 130 HA3 0.12 0.07 0.17 -0.51 4.01 3.86 3d6bA1 GLU 131 H -0.01 0.19 -0.15 -0.55 8.60 8.09 3d6bA1 GLU 131 HA 0.04 0.03 0.42 -0.75 4.29 4.03 3d6bA1 GLU 131 HB2 -0.09 0.00 0.04 -0.04 2.09 2.00 3d6bA1 GLU 131 HB3 -0.23 -0.01 0.12 -0.04 1.99 1.82 3d6bA1 GLU 131 HG2 -0.22 -0.00 -0.28 -0.04 2.34 1.79 3d6bA1 GLU 131 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 3d6bA1 TRP 132 H 0.11 0.34 -0.25 -0.55 7.97 7.63 3d6bA1 TRP 132 HA -0.03 0.15 0.85 -0.75 4.62 4.83 3d6bA1 TRP 132 HB2 0.03 -0.05 -0.20 -0.04 3.23 2.96 3d6bA1 TRP 132 HB3 0.01 -0.00 -0.16 -0.04 3.23 3.03 3d6bA1 TRP 132 HD1 0.00 0.23 -0.16 -0.04 7.22 7.24 3d6bA1 TRP 132 HE1 0.02 -0.00 -0.05 -0.04 10.20 10.12 3d6bA1 TRP 132 HE3 0.17 -0.02 -0.04 -0.04 7.59 7.66 3d6bA1 TRP 132 HZ2 -0.00 -0.03 -0.02 -0.04 7.44 7.35 3d6bA1 TRP 132 HZ3 -0.29 0.04 -0.12 -0.04 7.13 6.72 3d6bA1 TRP 132 HH2 -0.11 -0.02 -0.02 -0.04 7.19 6.99 3d6bA1 ILE 133 H -0.00 0.16 0.13 -0.55 8.25 7.98 3d6bA1 ILE 133 HA -0.29 0.17 0.83 -0.75 4.18 4.13 3d6bA1 ILE 133 HB -0.28 0.07 0.12 -0.04 1.89 1.77 3d6bA1 ILE 133 HG12 -1.16 -0.02 -0.00 -0.04 1.49 0.27 3d6bA1 ILE 133 HG13 -0.20 0.05 -0.22 -0.04 1.21 0.80 3d6bA1 ILE 133 HG23 -0.71 -0.01 -0.16 -0.04 0.93 0.01 3d6bA1 ILE 133 HD13 -0.17 0.02 0.03 -0.04 0.88 0.72 3d6bA1 GLY 134 H -0.15 0.19 0.15 -0.55 8.43 8.07 3d6bA1 GLY 134 HA2 -0.20 0.30 0.99 -0.51 4.01 4.59 3d6bA1 GLY 134 HA3 -0.06 0.00 0.24 -0.51 4.01 3.68 3d6bA1 CYS 135 H -0.22 0.56 0.32 -0.55 8.50 8.61 3d6bA1 CYS 135 HA 0.04 0.18 0.53 -0.75 4.58 4.58 3d6bA1 CYS 135 HB2 0.01 0.01 -0.06 -0.04 2.97 2.88 3d6bA1 CYS 135 HB3 -0.17 0.01 -0.36 -0.04 2.97 2.40 3d6bA1 PHE 136 H 0.22 0.22 0.06 -0.55 8.34 8.29 3d6bA1 PHE 136 HA 0.09 0.25 0.85 -0.75 4.62 5.05 3d6bA1 PHE 136 HB2 0.12 0.10 -0.12 -0.04 3.15 3.21 3d6bA1 PHE 136 HB3 0.12 -0.07 0.18 -0.04 3.06 3.24 3d6bA1 PHE 136 HD2 0.22 0.16 0.08 -0.04 7.28 7.69 3d6bA1 PHE 136 HE2 0.39 -0.03 -0.01 -0.04 7.38 7.68 3d6bA1 PHE 136 HZ -0.00 -0.00 0.03 -0.04 7.32 7.30 3d6bA1 GLY 137 H -0.14 0.86 0.23 -0.55 8.43 8.84 3d6bA1 GLY 137 HA2 0.02 0.08 0.58 -0.51 4.01 4.19 3d6bA1 GLY 137 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 3d6bA1 LEU 138 H -0.03 0.16 0.17 -0.55 8.37 8.13 3d6bA1 LEU 138 HA 0.05 0.22 0.97 -0.75 4.35 4.84 3d6bA1 LEU 138 HB2 -0.38 -0.01 -0.09 -0.04 1.64 1.12 3d6bA1 LEU 138 HB3 0.06 -0.02 0.11 -0.04 1.64 1.75 3d6bA1 LEU 138 HG 0.01 0.02 -0.19 -0.04 1.64 1.43 3d6bA1 LEU 138 HD13 -0.21 0.01 0.02 -0.04 0.93 0.70 3d6bA1 LEU 138 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3d6bA1 THR 139 H 0.08 0.05 0.20 -0.55 8.28 8.06 3d6bA1 THR 139 HA 0.05 0.05 0.45 -0.75 4.39 4.19 3d6bA1 THR 139 HB 0.12 0.22 0.19 -0.04 4.32 4.81 3d6bA1 THR 139 HG23 0.12 -0.01 -0.05 -0.04 1.22 1.23 3d6bA1 GLU 140 H 0.06 0.19 0.24 -0.55 8.60 8.54 3d6bA1 GLU 140 HA 0.04 0.12 1.05 -0.75 4.29 4.75 3d6bA1 GLU 140 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 3d6bA1 GLU 140 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 3d6bA1 GLU 140 HG2 0.01 0.40 0.28 -0.04 2.34 2.99 3d6bA1 GLU 140 HG3 0.03 0.08 -0.25 -0.04 2.34 2.15 3d6bA1 PRO 141 HA 0.08 0.17 0.52 -0.51 4.44 4.70 3d6bA1 PRO 141 HB2 0.01 0.03 0.05 -0.04 2.28 2.34 3d6bA1 PRO 141 HB3 0.02 0.03 0.03 -0.04 2.02 2.05 3d6bA1 PRO 141 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 3d6bA1 PRO 141 HG3 -0.03 0.01 -0.11 -0.04 2.03 1.85 3d6bA1 PRO 141 HD2 0.01 0.14 0.16 -0.04 3.68 3.94 3d6bA1 PRO 141 HD3 0.01 0.14 0.02 -0.04 3.65 3.78 3d6bA1 MET 150 HA 0.02 -0.11 0.36 -0.75 4.52 4.04 3d6bA1 MET 150 HB2 0.02 -0.01 0.06 -0.04 2.15 2.17 3d6bA1 MET 150 HB3 0.02 -0.01 0.02 -0.04 2.03 2.01 3d6bA1 MET 150 HG2 0.03 0.01 -0.18 -0.04 2.63 2.45 3d6bA1 MET 150 HG3 0.04 0.01 0.08 -0.04 2.56 2.64 3d6bA1 MET 150 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.04 3d6bA1 VAL 151 H 0.01 -0.03 0.24 -0.55 8.24 7.91 3d6bA1 VAL 151 HA 0.01 0.24 0.89 -0.75 4.13 4.52 3d6bA1 VAL 151 HB 0.01 -0.06 0.14 -0.04 2.12 2.16 3d6bA1 VAL 151 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 3d6bA1 VAL 151 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 3d6bA1 THR 152 H 0.01 -0.05 0.21 -0.55 8.28 7.91 3d6bA1 THR 152 HA -0.02 0.12 0.65 -0.75 4.39 4.39 3d6bA1 THR 152 HB 0.02 0.10 0.17 -0.04 4.32 4.57 3d6bA1 THR 152 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.83 3d6bA1 ARG 153 H -0.04 0.59 0.42 -0.55 8.46 8.88 3d6bA1 ARG 153 HA -0.01 0.26 0.99 -0.75 4.34 4.83 3d6bA1 ARG 153 HB2 -0.00 0.12 0.04 -0.04 1.90 2.02 3d6bA1 ARG 153 HB3 -0.02 -0.06 0.23 -0.04 1.80 1.91 3d6bA1 ARG 153 HG2 -0.00 -0.10 -0.03 -0.04 1.67 1.50 3d6bA1 ARG 153 HG3 -0.01 -0.06 -0.37 -0.04 1.67 1.19 3d6bA1 ARG 153 HD2 0.02 -0.13 -0.01 -0.04 3.22 3.06 3d6bA1 ARG 153 HD3 0.02 0.34 0.16 -0.04 3.22 3.70 3d6bA1 ALA 154 H -0.02 0.65 0.18 -0.55 8.40 8.67 3d6bA1 ALA 154 HA -0.16 0.30 0.94 -0.75 4.34 4.67 3d6bA1 ALA 154 HB3 -0.27 -0.02 -0.13 -0.04 1.41 0.95 3d6bA1 ARG 155 H 0.02 0.54 0.30 -0.55 8.46 8.77 3d6bA1 ARG 155 HA 0.08 0.14 0.98 -0.75 4.34 4.78 3d6bA1 ARG 155 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 3d6bA1 ARG 155 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 3d6bA1 ARG 155 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 3d6bA1 ARG 155 HG3 0.01 0.02 -0.34 -0.04 1.67 1.32 3d6bA1 ARG 155 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 3d6bA1 ARG 155 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3d6bA1 LYS 156 H 0.07 0.13 0.17 -0.55 8.42 8.24 3d6bA1 LYS 156 HA -0.08 0.23 0.66 -0.75 4.32 4.38 3d6bA1 LYS 156 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 3d6bA1 LYS 156 HB3 -0.04 0.00 0.01 -0.04 1.79 1.72 3d6bA1 LYS 156 HG2 -0.11 0.06 0.04 -0.04 1.46 1.41 3d6bA1 LYS 156 HG3 0.15 -0.03 0.00 -0.04 1.46 1.54 3d6bA1 LYS 156 HD2 0.07 0.05 0.04 -0.04 1.69 1.82 3d6bA1 LYS 156 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 3d6bA1 LYS 156 HE2 0.16 0.02 -0.04 -0.04 2.99 3.09 3d6bA1 LYS 156 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.97 3d6bA1 VAL 157 H -0.08 0.54 0.24 -0.55 8.24 8.40 3d6bA1 VAL 157 HA -0.01 0.14 0.63 -0.75 4.13 4.14 3d6bA1 VAL 157 HB 0.01 0.02 0.05 -0.04 2.12 2.17 3d6bA1 VAL 157 HG13 0.02 0.01 -0.22 -0.04 0.97 0.73 3d6bA1 VAL 157 HG23 0.15 0.01 -0.36 -0.04 0.95 0.71 3d6bA1 PRO 158 HA -0.02 -0.00 0.52 -0.51 4.44 4.43 3d6bA1 PRO 158 HB2 -0.04 0.03 0.07 -0.04 2.28 2.30 3d6bA1 PRO 158 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 3d6bA1 PRO 158 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 3d6bA1 PRO 158 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 3d6bA1 PRO 158 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 3d6bA1 PRO 158 HD3 -0.02 0.15 0.15 -0.04 3.65 3.89 3d6bA1 GLY 159 H 0.00 0.12 0.20 -0.55 8.43 8.21 3d6bA1 GLY 159 HA2 0.07 -0.04 0.39 -0.51 4.01 3.92 3d6bA1 GLY 159 HA3 0.17 0.15 0.54 -0.51 4.01 4.35 3d6bA1 GLY 160 H 0.02 0.49 -0.41 -0.55 8.43 7.98 3d6bA1 GLY 160 HA2 -0.34 -0.06 0.29 -0.51 4.01 3.39 3d6bA1 GLY 160 HA3 -0.16 0.19 0.55 -0.51 4.01 4.09 3d6bA1 TYR 161 H -0.15 0.61 0.23 -0.55 8.29 8.43 3d6bA1 TYR 161 HA -0.00 0.25 0.97 -0.75 4.56 5.02 3d6bA1 TYR 161 HB2 -0.13 0.00 -0.05 -0.04 3.06 2.84 3d6bA1 TYR 161 HB3 -0.13 -0.01 -0.11 -0.04 2.98 2.69 3d6bA1 TYR 161 HD2 0.06 0.05 -0.24 -0.04 7.15 6.98 3d6bA1 TYR 161 HE2 0.06 0.01 -0.06 -0.04 6.85 6.81 3d6bA1 SER 162 H 0.06 0.64 0.30 -0.55 8.46 8.92 3d6bA1 SER 162 HA 0.02 0.27 0.75 -0.75 4.49 4.78 3d6bA1 SER 162 HB2 0.06 -0.01 -0.06 -0.04 3.95 3.90 3d6bA1 SER 162 HB3 0.01 -0.04 0.02 -0.04 3.93 3.87 3d6bA1 LEU 163 H -0.09 0.56 0.11 -0.55 8.37 8.40 3d6bA1 LEU 163 HA -0.17 0.42 1.07 -0.75 4.35 4.92 3d6bA1 LEU 163 HB2 -0.22 0.09 0.01 -0.04 1.64 1.48 3d6bA1 LEU 163 HB3 -0.20 -0.05 -0.18 -0.04 1.64 1.17 3d6bA1 LEU 163 HG -0.48 0.05 -0.24 -0.04 1.64 0.93 3d6bA1 LEU 163 HD13 -0.77 -0.00 -0.41 -0.04 0.93 -0.29 3d6bA1 LEU 163 HD23 -0.51 -0.00 -0.24 -0.04 0.89 0.09 3d6bA1 SER 164 H -0.09 0.68 0.30 -0.55 8.46 8.80 3d6bA1 SER 164 HA -0.06 0.24 0.75 -0.75 4.49 4.66 3d6bA1 SER 164 HB2 -0.04 0.05 0.14 -0.04 3.95 4.07 3d6bA1 SER 164 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 3d6bA1 GLY 165 H -0.05 0.65 0.39 -0.55 8.43 8.87 3d6bA1 GLY 165 HA2 -0.03 0.06 0.46 -0.51 4.01 4.00 3d6bA1 GLY 165 HA3 -0.04 0.01 0.44 -0.51 4.01 3.91 3d6bA1 SER 166 H -0.02 0.23 0.18 -0.55 8.46 8.31 3d6bA1 SER 166 HA -0.04 0.32 1.08 -0.75 4.49 5.09 3d6bA1 SER 166 HB2 -0.03 -0.05 -0.24 -0.04 3.95 3.59 3d6bA1 SER 166 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.90 3d6bA1 LYS 167 H -0.02 0.70 0.40 -0.55 8.42 8.94 3d6bA1 LYS 167 HA 0.02 0.29 1.07 -0.75 4.32 4.94 3d6bA1 LYS 167 HB2 0.02 -0.13 0.05 -0.04 1.87 1.77 3d6bA1 LYS 167 HB3 0.04 0.08 -0.02 -0.04 1.79 1.85 3d6bA1 LYS 167 HG2 -0.01 -0.12 -0.29 -0.04 1.46 1.00 3d6bA1 LYS 167 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.20 3d6bA1 LYS 167 HD2 0.03 -0.11 -0.66 -0.04 1.69 0.91 3d6bA1 LYS 167 HD3 0.02 0.07 -0.28 -0.04 1.68 1.46 3d6bA1 LYS 167 HE2 0.01 -0.21 -0.15 -0.04 2.99 2.59 3d6bA1 LYS 167 HE3 0.03 0.09 -0.09 -0.04 2.99 2.97 3d6bA1 MET 168 H 0.05 0.79 0.20 -0.55 8.47 8.96 3d6bA1 MET 168 HA -0.13 0.11 0.85 -0.75 4.52 4.59 3d6bA1 MET 168 HB2 -0.03 -0.04 -0.23 -0.04 2.15 1.81 3d6bA1 MET 168 HB3 0.11 0.05 -0.32 -0.04 2.03 1.83 3d6bA1 MET 168 HG2 -0.08 0.01 -0.13 -0.04 2.63 2.38 3d6bA1 MET 168 HG3 -0.64 0.02 -0.16 -0.04 2.56 1.75 3d6bA1 MET 168 HE3 -1.27 0.00 -0.06 -0.04 2.10 0.73 3d6bA1 TRP 169 H -0.37 0.14 0.07 -0.55 7.97 7.26 3d6bA1 TRP 169 HA 0.06 -0.00 0.26 -0.75 4.62 4.19 3d6bA1 TRP 169 HB2 0.01 0.13 -0.13 -0.04 3.23 3.19 3d6bA1 TRP 169 HB3 0.09 -0.02 0.14 -0.04 3.23 3.39 3d6bA1 TRP 169 HD1 0.03 0.04 -0.22 -0.04 7.22 7.03 3d6bA1 TRP 169 HE1 0.05 0.02 -0.07 -0.04 10.20 10.16 3d6bA1 TRP 169 HE3 0.10 -0.00 -0.07 -0.04 7.59 7.57 3d6bA1 TRP 169 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 3d6bA1 TRP 169 HZ3 0.03 0.02 -0.11 -0.04 7.13 7.03 3d6bA1 TRP 169 HH2 0.03 0.03 -0.10 -0.04 7.19 7.11 3d6bA1 ILE 170 H 0.09 0.65 0.04 -0.55 8.25 8.47 3d6bA1 ILE 170 HA 0.17 0.16 0.67 -0.75 4.18 4.43 3d6bA1 ILE 170 HB 0.09 -0.03 -0.16 -0.04 1.89 1.74 3d6bA1 ILE 170 HG12 0.06 -0.03 -0.55 -0.04 1.49 0.93 3d6bA1 ILE 170 HG13 0.07 -0.06 -0.33 -0.04 1.21 0.85 3d6bA1 ILE 170 HG23 0.12 0.06 -0.26 -0.04 0.93 0.81 3d6bA1 ILE 170 HD13 0.10 0.07 -0.11 -0.04 0.88 0.89 3d6bA1 THR 171 H 0.19 0.22 0.21 -0.55 8.28 8.35 3d6bA1 THR 171 HA 0.15 0.11 0.70 -0.75 4.39 4.59 3d6bA1 THR 171 HB 0.19 0.05 -0.00 -0.04 4.32 4.52 3d6bA1 THR 171 HG23 0.23 0.01 0.08 -0.04 1.22 1.50 3d6bA1 ASN 172 H 0.12 0.75 0.29 -0.55 8.53 9.15 3d6bA1 ASN 172 HA 0.11 -0.02 0.30 -0.75 4.76 4.39 3d6bA1 ASN 172 HB2 0.01 0.25 0.32 -0.04 2.88 3.43 3d6bA1 ASN 172 HB3 -0.09 -0.08 -0.02 -0.04 2.79 2.55 3d6bA1 ASN 172 HD21 0.40 0.03 0.10 -0.04 7.03 7.52 3d6bA1 ASN 172 HD22 0.08 0.47 0.13 -0.04 7.74 8.38 3d6bA1 SER 173 H 0.05 0.30 -0.58 -0.55 8.46 7.68 3d6bA1 SER 173 HA -0.11 0.01 -0.00 -0.75 4.49 3.63 3d6bA1 SER 173 HB2 0.15 -0.04 -0.21 -0.04 3.95 3.81 3d6bA1 SER 173 HB3 0.07 0.13 -0.16 -0.04 3.93 3.93 3d6bA1 PRO 174 HA 0.07 0.24 0.47 -0.51 4.44 4.71 3d6bA1 PRO 174 HB2 0.04 -0.03 -0.14 -0.04 2.28 2.11 3d6bA1 PRO 174 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 3d6bA1 PRO 174 HG2 -0.01 0.03 -0.22 -0.04 2.03 1.78 3d6bA1 PRO 174 HG3 0.00 0.10 -0.28 -0.04 2.03 1.81 3d6bA1 PRO 174 HD2 0.04 0.02 -0.47 -0.04 3.68 3.23 3d6bA1 PRO 174 HD3 0.04 0.02 -0.25 -0.04 3.65 3.42 3d6bA1 ILE 175 H -0.00 0.39 -0.41 -0.55 8.25 7.68 3d6bA1 ILE 175 HA 0.02 0.18 0.83 -0.75 4.18 4.46 3d6bA1 ILE 175 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 3d6bA1 ILE 175 HG12 0.06 -0.08 -0.07 -0.04 1.49 1.36 3d6bA1 ILE 175 HG13 -0.07 0.16 -0.14 -0.04 1.21 1.11 3d6bA1 ILE 175 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.81 3d6bA1 ILE 175 HD13 0.22 -0.04 -0.01 -0.04 0.88 1.01 3d6bA1 ALA 176 H -0.12 0.29 -0.24 -0.55 8.40 7.78 3d6bA1 ALA 176 HA -0.27 -0.02 0.24 -0.75 4.34 3.53 3d6bA1 ALA 176 HB3 -0.65 0.04 -0.28 -0.04 1.41 0.49 3d6bA1 ASP 177 H -0.24 0.63 0.40 -0.55 8.40 8.64 3d6bA1 ASP 177 HA -0.14 0.09 0.84 -0.75 4.63 4.67 3d6bA1 ASP 177 HB2 -0.25 -0.04 0.17 -0.04 2.71 2.55 3d6bA1 ASP 177 HB3 -0.68 -0.02 0.13 -0.04 2.70 2.09 3d6bA1 VAL 178 H -0.33 0.50 0.29 -0.55 8.24 8.15 3d6bA1 VAL 178 HA -0.12 0.33 0.95 -0.75 4.13 4.53 3d6bA1 VAL 178 HB -0.09 -0.07 -0.05 -0.04 2.12 1.87 3d6bA1 VAL 178 HG13 -0.20 0.00 -0.19 -0.04 0.97 0.55 3d6bA1 VAL 178 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.65 3d6bA1 PHE 179 H 0.09 0.71 0.23 -0.55 8.34 8.81 3d6bA1 PHE 179 HA -0.07 0.13 0.78 -0.75 4.62 4.71 3d6bA1 PHE 179 HB2 -0.12 -0.07 0.01 -0.04 3.15 2.93 3d6bA1 PHE 179 HB3 -0.10 -0.01 -0.17 -0.04 3.06 2.74 3d6bA1 PHE 179 HD2 -0.09 0.03 -0.42 -0.04 7.28 6.75 3d6bA1 PHE 179 HE2 -0.07 0.03 -0.29 -0.04 7.38 7.02 3d6bA1 PHE 179 HZ -0.06 0.12 -0.15 -0.04 7.32 7.19 3d6bA1 VAL 180 H -0.03 0.67 0.24 -0.55 8.24 8.58 3d6bA1 VAL 180 HA -0.22 0.32 1.00 -0.75 4.13 4.47 3d6bA1 VAL 180 HB 0.04 0.04 0.29 -0.04 2.12 2.44 3d6bA1 VAL 180 HG13 -0.47 -0.02 -0.17 -0.04 0.97 0.27 3d6bA1 VAL 180 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.82 3d6bA1 VAL 181 H -0.21 0.76 0.18 -0.55 8.24 8.42 3d6bA1 VAL 181 HA -0.17 0.11 0.91 -0.75 4.13 4.22 3d6bA1 VAL 181 HB -0.09 0.01 -0.03 -0.04 2.12 1.97 3d6bA1 VAL 181 HG13 -0.06 0.01 -0.32 -0.04 0.97 0.55 3d6bA1 VAL 181 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 3d6bA1 TRP 182 H -0.00 0.55 0.24 -0.55 7.97 8.21 3d6bA1 TRP 182 HA 0.03 0.24 0.92 -0.75 4.62 5.05 3d6bA1 TRP 182 HB2 -0.11 0.03 0.17 -0.04 3.23 3.28 3d6bA1 TRP 182 HB3 -0.05 -0.02 -0.06 -0.04 3.23 3.07 3d6bA1 TRP 182 HD1 -0.61 0.03 -0.26 -0.04 7.22 6.33 3d6bA1 TRP 182 HE1 -0.33 0.03 -0.11 -0.04 10.20 9.75 3d6bA1 TRP 182 HE3 -0.07 0.08 -0.52 -0.04 7.59 7.03 3d6bA1 TRP 182 HZ2 0.31 0.04 -0.21 -0.04 7.44 7.54 3d6bA1 TRP 182 HZ3 -0.15 0.02 -0.16 -0.04 7.13 6.81 3d6bA1 TRP 182 HH2 0.07 0.03 -0.18 -0.04 7.19 7.07 3d6bA1 ALA 183 H 0.34 0.76 0.34 -0.55 8.40 9.29 3d6bA1 ALA 183 HA 0.10 0.16 0.68 -0.75 4.34 4.52 3d6bA1 ALA 183 HB3 -0.03 -0.02 -0.33 -0.04 1.41 0.99 3d6bA1 LYS 184 H 0.06 0.69 0.25 -0.55 8.42 8.86 3d6bA1 LYS 184 HA 0.08 0.18 0.83 -0.75 4.32 4.66 3d6bA1 LYS 184 HB2 0.04 0.10 0.10 -0.04 1.87 2.06 3d6bA1 LYS 184 HB3 0.04 0.01 -0.06 -0.04 1.79 1.74 3d6bA1 LYS 184 HG2 0.03 0.01 -0.26 -0.04 1.46 1.21 3d6bA1 LYS 184 HG3 0.05 -0.12 -0.16 -0.04 1.46 1.19 3d6bA1 LYS 184 HD2 0.02 0.17 -0.06 -0.04 1.69 1.78 3d6bA1 LYS 184 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3d6bA1 LYS 184 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3d6bA1 LYS 184 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 3d6bA1 LEU 185 H 0.08 0.66 0.41 -0.55 8.37 8.97 3d6bA1 LEU 185 HA 0.08 0.29 0.96 -0.75 4.35 4.92 3d6bA1 LEU 185 HB2 0.18 -0.05 -0.06 -0.04 1.64 1.68 3d6bA1 LEU 185 HB3 0.09 0.01 0.08 -0.04 1.64 1.78 3d6bA1 LEU 185 HG 0.12 -0.00 -0.38 -0.04 1.64 1.34 3d6bA1 LEU 185 HD13 0.25 0.00 -0.14 -0.04 0.93 1.01 3d6bA1 LEU 185 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 3d6bA1 ASP 186 H 0.06 0.18 0.16 -0.55 8.40 8.26 3d6bA1 ASP 186 HA 0.03 0.21 0.86 -0.75 4.63 4.98 3d6bA1 ASP 186 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 3d6bA1 ASP 186 HB3 0.04 -0.04 0.22 -0.04 2.70 2.88 3d6bA1 GLU 187 H 0.03 0.35 -0.43 -0.55 8.60 8.01 3d6bA1 GLU 187 HA 0.04 0.15 0.79 -0.75 4.29 4.51 3d6bA1 GLU 187 HB2 0.04 0.07 -0.26 -0.04 2.09 1.89 3d6bA1 GLU 187 HB3 0.03 -0.06 -0.11 -0.04 1.99 1.81 3d6bA1 GLU 187 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35 3d6bA1 GLU 187 HG3 0.09 0.03 -0.40 -0.04 2.34 2.02 3d6bA1 ASP 188 H 0.02 0.17 0.08 -0.55 8.40 8.13 3d6bA1 ASP 188 HA 0.01 0.22 0.65 -0.75 4.63 4.75 3d6bA1 ASP 188 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 3d6bA1 ASP 188 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 3d6bA1 GLU 192 HA 0.00 -0.13 0.28 -0.75 4.29 3.70 3d6bA1 GLU 192 HB2 0.01 0.01 0.19 -0.04 2.09 2.25 3d6bA1 GLU 192 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 3d6bA1 GLU 192 HG2 -0.01 -0.10 0.07 -0.04 2.34 2.26 3d6bA1 GLU 192 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 3d6bA1 ILE 193 H 0.00 -0.03 0.18 -0.55 8.25 7.85 3d6bA1 ILE 193 HA 0.08 0.18 0.50 -0.75 4.18 4.19 3d6bA1 ILE 193 HB -0.02 -0.12 0.12 -0.04 1.89 1.83 3d6bA1 ILE 193 HG12 0.03 0.09 -0.10 -0.04 1.49 1.47 3d6bA1 ILE 193 HG13 0.01 -0.04 -0.00 -0.04 1.21 1.13 3d6bA1 ILE 193 HG23 0.11 0.00 -0.24 -0.04 0.93 0.76 3d6bA1 ILE 193 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.69 3d6bA1 ARG 194 H 0.16 0.90 0.47 -0.55 8.46 9.43 3d6bA1 ARG 194 HA 0.01 0.16 0.99 -0.75 4.34 4.75 3d6bA1 ARG 194 HB2 -0.10 0.02 0.08 -0.04 1.90 1.85 3d6bA1 ARG 194 HB3 -0.54 0.04 0.05 -0.04 1.80 1.30 3d6bA1 ARG 194 HG2 -0.01 0.07 -0.17 -0.04 1.67 1.52 3d6bA1 ARG 194 HG3 -0.11 -0.04 -0.05 -0.04 1.67 1.43 3d6bA1 ARG 194 HD2 -0.04 0.09 0.01 -0.04 3.22 3.23 3d6bA1 ARG 194 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.00 3d6bA1 GLY 195 H -0.22 0.22 0.17 -0.55 8.43 8.05 3d6bA1 GLY 195 HA2 -0.79 0.17 0.75 -0.51 4.01 3.63 3d6bA1 GLY 195 HA3 -1.11 -0.02 0.24 -0.51 4.01 2.61 3d6bA1 PHE 196 H -0.33 0.63 0.25 -0.55 8.34 8.34 3d6bA1 PHE 196 HA -0.27 0.18 1.00 -0.75 4.62 4.77 3d6bA1 PHE 196 HB2 -0.24 -0.00 -0.01 -0.04 3.15 2.87 3d6bA1 PHE 196 HB3 -0.21 0.03 -0.13 -0.04 3.06 2.70 3d6bA1 PHE 196 HD2 -0.25 0.13 -0.11 -0.04 7.28 7.00 3d6bA1 PHE 196 HE2 -0.66 0.04 -0.14 -0.04 7.38 6.57 3d6bA1 PHE 196 HZ -0.35 -0.01 -0.18 -0.04 7.32 6.74 3d6bA1 ILE 197 H -0.09 0.66 0.24 -0.55 8.25 8.51 3d6bA1 ILE 197 HA -0.18 0.28 1.12 -0.75 4.18 4.64 3d6bA1 ILE 197 HB -0.19 0.01 0.18 -0.04 1.89 1.84 3d6bA1 ILE 197 HG12 -0.31 -0.01 -0.10 -0.04 1.49 1.03 3d6bA1 ILE 197 HG13 -0.24 -0.05 -0.23 -0.04 1.21 0.65 3d6bA1 ILE 197 HG23 -0.71 -0.02 -0.15 -0.04 0.93 0.01 3d6bA1 ILE 197 HD13 -0.26 -0.01 -0.08 -0.04 0.88 0.49 3d6bA1 LEU 198 H -0.05 0.72 0.35 -0.55 8.37 8.84 3d6bA1 LEU 198 HA -0.07 0.18 0.88 -0.75 4.35 4.59 3d6bA1 LEU 198 HB2 -0.09 -0.03 -0.03 -0.04 1.64 1.44 3d6bA1 LEU 198 HB3 -0.18 0.04 -0.06 -0.04 1.64 1.40 3d6bA1 LEU 198 HG -0.12 0.09 -0.13 -0.04 1.64 1.44 3d6bA1 LEU 198 HD13 -0.12 -0.03 -0.37 -0.04 0.93 0.37 3d6bA1 LEU 198 HD23 -0.19 -0.00 -0.19 -0.04 0.89 0.47 3d6bA1 GLU 199 H -0.06 0.19 0.14 -0.55 8.60 8.32 3d6bA1 GLU 199 HA -0.01 0.37 1.08 -0.75 4.29 4.96 3d6bA1 GLU 199 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.00 3d6bA1 GLU 199 HB3 -0.16 0.08 0.09 -0.04 1.99 1.96 3d6bA1 GLU 199 HG2 -0.13 0.08 -0.05 -0.04 2.34 2.21 3d6bA1 GLU 199 HG3 0.02 -0.09 -0.34 -0.04 2.34 1.89 3d6bA1 LYS 200 H -0.01 0.54 0.21 -0.55 8.42 8.60 3d6bA1 LYS 200 HA 0.08 -0.01 0.38 -0.75 4.32 4.02 3d6bA1 LYS 200 HB2 0.05 0.14 0.29 -0.04 1.87 2.31 3d6bA1 LYS 200 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.79 3d6bA1 LYS 200 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.26 3d6bA1 LYS 200 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 3d6bA1 LYS 200 HD2 0.01 0.19 -0.09 -0.04 1.69 1.76 3d6bA1 LYS 200 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.53 3d6bA1 LYS 200 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 3d6bA1 LYS 200 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3d6bA1 GLY 201 H -0.05 0.15 0.16 -0.55 8.43 8.15 3d6bA1 GLY 201 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 3d6bA1 GLY 201 HA3 -0.02 0.10 0.48 -0.51 4.01 4.05 3d6bA1 CYS 202 H -0.09 0.33 -0.19 -0.55 8.50 7.99 3d6bA1 CYS 202 HA -0.03 -0.00 0.50 -0.75 4.58 4.30 3d6bA1 CYS 202 HB2 -0.09 0.05 0.12 -0.04 2.97 3.02 3d6bA1 CYS 202 HB3 -0.16 -0.07 0.04 -0.04 2.97 2.74 3d6bA1 LYS 203 H -0.00 0.10 0.23 -0.55 8.42 8.19 3d6bA1 LYS 203 HA -0.03 0.05 0.57 -0.75 4.32 4.15 3d6bA1 LYS 203 HB2 0.01 -0.02 0.22 -0.04 1.87 2.04 3d6bA1 LYS 203 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 3d6bA1 LYS 203 HG2 -0.02 0.01 0.10 -0.04 1.46 1.51 3d6bA1 LYS 203 HG3 -0.01 0.03 0.12 -0.04 1.46 1.57 3d6bA1 LYS 203 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 3d6bA1 LYS 203 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.67 3d6bA1 LYS 203 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 3d6bA1 LYS 203 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 3d6bA1 GLY 204 H -0.04 0.12 0.19 -0.55 8.43 8.16 3d6bA1 GLY 204 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.78 3d6bA1 GLY 204 HA3 -0.04 0.26 0.45 -0.51 4.01 4.17 3d6bA1 LEU 205 H -0.09 0.38 -0.12 -0.55 8.37 7.99 3d6bA1 LEU 205 HA -0.16 0.28 0.92 -0.75 4.35 4.63 3d6bA1 LEU 205 HB2 -0.23 -0.03 -0.15 -0.04 1.64 1.19 3d6bA1 LEU 205 HB3 -0.19 0.18 -0.02 -0.04 1.64 1.56 3d6bA1 LEU 205 HG -0.39 -0.04 -0.40 -0.04 1.64 0.77 3d6bA1 LEU 205 HD13 -0.64 0.01 -0.19 -0.04 0.93 0.07 3d6bA1 LEU 205 HD23 -0.67 -0.04 -0.20 -0.04 0.89 -0.06 3d6bA1 SER 206 H -0.12 0.60 0.27 -0.55 8.46 8.66 3d6bA1 SER 206 HA -0.08 0.15 0.68 -0.75 4.49 4.49 3d6bA1 SER 206 HB2 -0.04 -0.04 0.04 -0.04 3.95 3.87 3d6bA1 SER 206 HB3 -0.05 0.05 -0.02 -0.04 3.93 3.87 3d6bA1 ALA 207 H -0.01 0.13 -0.01 -0.55 8.40 7.97 3d6bA1 ALA 207 HA 0.01 0.32 0.79 -0.75 4.34 4.70 3d6bA1 ALA 207 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.36 3d6bA1 PRO 208 HA 0.00 0.04 0.43 -0.51 4.44 4.40 3d6bA1 PRO 208 HB2 -0.03 0.12 -0.02 -0.04 2.28 2.31 3d6bA1 PRO 208 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 3d6bA1 PRO 208 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.93 3d6bA1 PRO 208 HG3 -0.04 0.05 -0.02 -0.04 2.03 1.98 3d6bA1 PRO 208 HD2 -0.03 0.14 -0.19 -0.04 3.68 3.56 3d6bA1 PRO 208 HD3 -0.03 0.04 -0.16 -0.04 3.65 3.45 3d6bA1 ALA 209 H 0.01 0.08 0.21 -0.55 8.40 8.15 3d6bA1 ALA 209 HA -0.08 0.10 0.68 -0.75 4.34 4.29 3d6bA1 ALA 209 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 3d6bA1 ILE 210 H -0.19 0.73 0.44 -0.55 8.25 8.68 3d6bA1 ILE 210 HA -0.15 0.13 0.88 -0.75 4.18 4.28 3d6bA1 ILE 210 HB -0.16 0.00 -0.02 -0.04 1.89 1.68 3d6bA1 ILE 210 HG12 -0.46 0.04 -0.08 -0.04 1.49 0.95 3d6bA1 ILE 210 HG13 -0.28 -0.03 -0.24 -0.04 1.21 0.62 3d6bA1 ILE 210 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.43 3d6bA1 ILE 210 HD13 -0.91 -0.02 -0.15 -0.04 0.88 -0.24 3d6bA1 HIS 211 H 0.02 0.19 0.12 -0.55 8.41 8.20 3d6bA1 HIS 211 HA 0.04 0.21 0.90 -0.75 4.63 5.03 3d6bA1 HIS 211 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 3d6bA1 HIS 211 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 3d6bA1 HIS 211 HD2 0.02 0.08 0.13 -0.04 6.97 7.15 3d6bA1 HIS 211 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 3d6bA1 GLY 212 H 0.15 0.19 0.15 -0.55 8.43 8.37 3d6bA1 GLY 212 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 3d6bA1 GLY 212 HA3 0.08 0.10 0.66 -0.51 4.01 4.34 3d6bA1 LYS 213 H 0.07 0.03 -0.03 -0.55 8.42 7.94 3d6bA1 LYS 213 HA 0.13 0.04 0.37 -0.75 4.32 4.11 3d6bA1 LYS 213 HB2 0.00 0.01 -0.11 -0.04 1.87 1.72 3d6bA1 LYS 213 HB3 0.04 0.07 -0.04 -0.04 1.79 1.82 3d6bA1 LYS 213 HG2 0.36 -0.04 -0.17 -0.04 1.46 1.56 3d6bA1 LYS 213 HG3 0.12 0.03 -0.07 -0.04 1.46 1.50 3d6bA1 LYS 213 HD2 0.18 -0.03 -0.07 -0.04 1.69 1.73 3d6bA1 LYS 213 HD3 0.37 -0.08 -0.09 -0.04 1.68 1.85 3d6bA1 LYS 213 HE2 0.04 0.05 -0.24 -0.04 2.99 2.80 3d6bA1 LYS 213 HE3 0.13 -0.09 -0.06 -0.04 2.99 2.93 3d6bA1 VAL 214 H -0.01 0.05 0.13 -0.55 8.24 7.86 3d6bA1 VAL 214 HA -0.01 0.18 0.71 -0.75 4.13 4.25 3d6bA1 VAL 214 HB -0.03 -0.07 0.15 -0.04 2.12 2.12 3d6bA1 VAL 214 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 3d6bA1 VAL 214 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 3d6bA1 GLY 215 H -0.06 0.06 0.08 -0.55 8.43 7.96 3d6bA1 GLY 215 HA2 0.11 0.13 0.65 -0.51 4.01 4.38 3d6bA1 GLY 215 HA3 -0.03 0.15 0.21 -0.51 4.01 3.84 3d6bA1 LEU 216 H 0.13 0.09 0.10 -0.55 8.37 8.14 3d6bA1 LEU 216 HA 0.07 -0.13 0.30 -0.75 4.35 3.83 3d6bA1 LEU 216 HB2 -0.02 0.21 -0.08 -0.04 1.64 1.70 3d6bA1 LEU 216 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 3d6bA1 LEU 216 HG -0.11 -0.04 -0.15 -0.04 1.64 1.29 3d6bA1 LEU 216 HD13 -0.16 0.03 -0.10 -0.04 0.93 0.66 3d6bA1 LEU 216 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3d6bA1 ARG 217 H -0.19 0.09 -0.27 -0.55 8.46 7.54 3d6bA1 ARG 217 HA -0.13 0.16 0.28 -0.75 4.34 3.89 3d6bA1 ARG 217 HB2 -1.25 -0.09 0.06 -0.04 1.90 0.58 3d6bA1 ARG 217 HB3 -0.41 0.07 0.10 -0.04 1.80 1.52 3d6bA1 ARG 217 HG2 -0.31 0.02 -0.30 -0.04 1.67 1.04 3d6bA1 ARG 217 HG3 -0.81 -0.12 -0.22 -0.04 1.67 0.47 3d6bA1 ARG 217 HD2 -0.62 -0.04 -0.01 -0.04 3.22 2.51 3d6bA1 ARG 217 HD3 -0.77 0.29 0.02 -0.04 3.22 2.72 3d6bA1 ALA 218 H 0.01 -0.12 -0.36 -0.55 8.40 7.38 3d6bA1 ALA 218 HA -0.02 0.27 0.32 -0.75 4.34 4.16 3d6bA1 ALA 218 HB3 -0.29 -0.06 -0.05 -0.04 1.41 0.97 3d6bA1 SER 219 H 0.00 0.44 -0.49 -0.55 8.46 7.87 3d6bA1 SER 219 HA 0.10 0.13 0.88 -0.75 4.49 4.84 3d6bA1 SER 219 HB2 0.12 -0.01 0.04 -0.04 3.95 4.05 3d6bA1 SER 219 HB3 0.05 -0.13 -0.06 -0.04 3.93 3.75 3d6bA1 ILE 220 H 0.13 0.07 0.09 -0.55 8.25 8.00 3d6bA1 ILE 220 HA 0.05 0.25 0.76 -0.75 4.18 4.49 3d6bA1 ILE 220 HB 0.11 0.04 -0.00 -0.04 1.89 1.99 3d6bA1 ILE 220 HG12 0.02 -0.04 -0.17 -0.04 1.49 1.27 3d6bA1 ILE 220 HG13 -0.03 0.10 0.09 -0.04 1.21 1.34 3d6bA1 ILE 220 HG23 0.13 -0.04 -0.02 -0.04 0.93 0.95 3d6bA1 ILE 220 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.86 3d6bA1 THR 221 H -0.00 0.41 0.28 -0.55 8.28 8.42 3d6bA1 THR 221 HA 0.11 0.10 0.76 -0.75 4.39 4.60 3d6bA1 THR 221 HB 0.19 0.05 -0.04 -0.04 4.32 4.48 3d6bA1 THR 221 HG23 0.33 -0.01 -0.41 -0.04 1.22 1.09 3d6bA1 GLY 222 H 0.05 0.55 0.16 -0.55 8.43 8.65 3d6bA1 GLY 222 HA2 -0.12 -0.00 0.51 -0.51 4.01 3.88 3d6bA1 GLY 222 HA3 -0.04 0.16 0.39 -0.51 4.01 4.02 3d6bA1 GLU 223 H -0.05 0.72 0.12 -0.55 8.60 8.85 3d6bA1 GLU 223 HA -0.07 0.18 0.88 -0.75 4.29 4.54 3d6bA1 GLU 223 HB2 -0.07 0.03 0.04 -0.04 2.09 2.05 3d6bA1 GLU 223 HB3 -0.06 0.01 -0.04 -0.04 1.99 1.86 3d6bA1 GLU 223 HG2 -0.15 0.04 0.01 -0.04 2.34 2.19 3d6bA1 GLU 223 HG3 -0.19 -0.07 -0.16 -0.04 2.34 1.88 3d6bA1 ILE 224 H -0.01 0.53 0.25 -0.55 8.25 8.46 3d6bA1 ILE 224 HA -0.01 0.30 0.59 -0.75 4.18 4.31 3d6bA1 ILE 224 HB 0.01 -0.11 0.10 -0.04 1.89 1.85 3d6bA1 ILE 224 HG12 0.28 0.09 -0.12 -0.04 1.49 1.70 3d6bA1 ILE 224 HG13 0.11 -0.05 -0.45 -0.04 1.21 0.78 3d6bA1 ILE 224 HG23 -0.10 0.00 -0.25 -0.04 0.93 0.55 3d6bA1 ILE 224 HD13 0.15 -0.02 -0.24 -0.04 0.88 0.72 3d6bA1 VAL 225 H -0.08 0.80 0.21 -0.55 8.24 8.62 3d6bA1 VAL 225 HA -0.06 0.18 1.10 -0.75 4.13 4.60 3d6bA1 VAL 225 HB -0.06 -0.05 0.10 -0.04 2.12 2.08 3d6bA1 VAL 225 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.77 3d6bA1 VAL 225 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.72 3d6bA1 LEU 226 H -0.07 0.70 0.29 -0.55 8.37 8.75 3d6bA1 LEU 226 HA -0.10 0.42 1.08 -0.75 4.35 4.99 3d6bA1 LEU 226 HB2 -0.09 -0.15 -0.01 -0.04 1.64 1.34 3d6bA1 LEU 226 HB3 -0.11 0.09 -0.13 -0.04 1.64 1.45 3d6bA1 LEU 226 HG -0.11 -0.08 -0.40 -0.04 1.64 1.01 3d6bA1 LEU 226 HD13 -0.13 -0.02 -0.28 -0.04 0.93 0.47 3d6bA1 LEU 226 HD23 -0.18 0.03 -0.16 -0.04 0.89 0.53 3d6bA1 ASP 227 H -0.07 0.87 0.27 -0.55 8.40 8.93 3d6bA1 ASP 227 HA -0.04 0.10 1.02 -0.75 4.63 4.95 3d6bA1 ASP 227 HB2 -0.04 -0.01 -0.04 -0.04 2.71 2.58 3d6bA1 ASP 227 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 3d6bA1 GLU 228 H -0.04 0.22 0.08 -0.55 8.60 8.31 3d6bA1 GLU 228 HA -0.02 -0.01 0.18 -0.75 4.29 3.68 3d6bA1 GLU 228 HB2 -0.02 -0.08 -0.31 -0.04 2.09 1.64 3d6bA1 GLU 228 HB3 -0.01 0.08 0.24 -0.04 1.99 2.25 3d6bA1 GLU 228 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 3d6bA1 GLU 228 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.28 3d6bA1 ALA 229 H -0.06 0.44 -0.00 -0.55 8.40 8.23 3d6bA1 ALA 229 HA -0.02 0.35 0.56 -0.75 4.34 4.47 3d6bA1 ALA 229 HB3 -0.10 0.01 -0.11 -0.04 1.41 1.16 3d6bA1 PHE 230 H 0.13 0.20 0.24 -0.55 8.34 8.35 3d6bA1 PHE 230 HA -0.04 0.21 0.68 -0.75 4.62 4.72 3d6bA1 PHE 230 HB2 -0.03 0.02 0.07 -0.04 3.15 3.16 3d6bA1 PHE 230 HB3 -0.03 -0.06 0.16 -0.04 3.06 3.09 3d6bA1 PHE 230 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 3d6bA1 PHE 230 HE2 -0.02 -0.03 -0.22 -0.04 7.38 7.07 3d6bA1 PHE 230 HZ -0.01 -0.04 -0.18 -0.04 7.32 7.05 3d6bA1 VAL 231 H -0.49 0.73 0.35 -0.55 8.24 8.28 3d6bA1 VAL 231 HA -0.33 0.17 0.90 -0.75 4.13 4.12 3d6bA1 VAL 231 HB -0.12 -0.06 0.07 -0.04 2.12 1.98 3d6bA1 VAL 231 HG13 0.01 0.07 -0.11 -0.04 0.97 0.90 3d6bA1 VAL 231 HG23 -0.19 0.02 -0.27 -0.04 0.95 0.47 3d6bA1 PRO 232 HA -0.22 0.18 0.53 -0.51 4.44 4.42 3d6bA1 PRO 232 HB2 -0.01 -0.07 -0.03 -0.04 2.28 2.13 3d6bA1 PRO 232 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 3d6bA1 PRO 232 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 3d6bA1 PRO 232 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 3d6bA1 PRO 232 HD2 -0.12 0.14 0.22 -0.04 3.68 3.87 3d6bA1 PRO 232 HD3 -0.27 0.25 0.14 -0.04 3.65 3.74 3d6bA1 GLU 233 H 0.02 0.26 0.31 -0.55 8.60 8.64 3d6bA1 GLU 233 HA 0.15 0.11 0.46 -0.75 4.29 4.26 3d6bA1 GLU 233 HB2 0.02 0.11 0.22 -0.04 2.09 2.40 3d6bA1 GLU 233 HB3 0.04 -0.02 0.00 -0.04 1.99 1.98 3d6bA1 GLU 233 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.17 3d6bA1 GLU 233 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 3d6bA1 GLU 234 H 0.04 0.07 -0.11 -0.55 8.60 8.05 3d6bA1 GLU 234 HA 0.03 0.17 0.53 -0.75 4.29 4.26 3d6bA1 GLU 234 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 3d6bA1 GLU 234 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 3d6bA1 GLU 234 HG2 0.06 0.09 -0.27 -0.04 2.34 2.17 3d6bA1 GLU 234 HG3 0.05 0.00 -0.03 -0.04 2.34 2.32 3d6bA1 ASN 235 H 0.05 0.29 -0.77 -0.55 8.53 7.55 3d6bA1 ASN 235 HA 0.03 0.13 0.83 -0.75 4.76 5.00 3d6bA1 ASN 235 HB2 0.01 0.20 0.00 -0.04 2.88 3.05 3d6bA1 ASN 235 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 3d6bA1 ASN 235 HD21 0.04 -0.11 0.00 -0.04 7.03 6.92 3d6bA1 ASN 235 HD22 -0.03 0.30 0.19 -0.04 7.74 8.15 3d6bA1 ILE 236 H 0.01 0.25 -0.07 -0.55 8.25 7.89 3d6bA1 ILE 236 HA -0.39 0.12 0.83 -0.75 4.18 3.99 3d6bA1 ILE 236 HB -0.33 -0.04 0.03 -0.04 1.89 1.52 3d6bA1 ILE 236 HG12 -0.43 0.13 -0.20 -0.04 1.49 0.95 3d6bA1 ILE 236 HG13 -1.12 0.08 0.02 -0.04 1.21 0.15 3d6bA1 ILE 236 HG23 0.02 0.07 0.03 -0.04 0.93 1.02 3d6bA1 ILE 236 HD13 -0.59 -0.03 -0.08 -0.04 0.88 0.14 3d6bA1 LEU 237 H -0.42 0.67 0.27 -0.55 8.37 8.35 3d6bA1 LEU 237 HA -0.14 0.01 0.55 -0.75 4.35 4.02 3d6bA1 LEU 237 HB2 -0.30 0.11 0.18 -0.04 1.64 1.59 3d6bA1 LEU 237 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.43 3d6bA1 LEU 237 HG 0.02 0.03 -0.31 -0.04 1.64 1.34 3d6bA1 LEU 237 HD13 -0.18 -0.00 -0.25 -0.04 0.93 0.46 3d6bA1 LEU 237 HD23 -0.14 -0.04 -0.22 -0.04 0.89 0.44 3d6bA1 PRO 238 HA -0.20 0.10 0.31 -0.51 4.44 4.14 3d6bA1 PRO 238 HB2 -0.96 0.02 -0.03 -0.04 2.28 1.26 3d6bA1 PRO 238 HB3 -0.25 -0.02 0.08 -0.04 2.02 1.79 3d6bA1 PRO 238 HG2 -0.30 -0.09 0.05 -0.04 2.03 1.65 3d6bA1 PRO 238 HG3 -0.16 0.11 0.13 -0.04 2.03 2.06 3d6bA1 PRO 238 HD2 -0.24 0.36 0.25 -0.04 3.68 4.01 3d6bA1 PRO 238 HD3 -0.13 0.03 0.39 -0.04 3.65 3.89 3d6bA1 HIS 239 H -0.10 0.45 -0.11 -0.55 8.41 8.11 3d6bA1 HIS 239 HA 0.02 0.17 0.77 -0.75 4.63 4.83 3d6bA1 HIS 239 HB2 0.13 0.11 0.13 -0.04 3.26 3.59 3d6bA1 HIS 239 HB3 0.07 -0.05 0.16 -0.04 3.20 3.34 3d6bA1 HIS 239 HD2 0.02 0.02 -0.15 -0.04 6.97 6.82 3d6bA1 HIS 239 HE1 0.00 -0.12 -0.05 -0.04 7.75 7.53 3d6bA1 VAL 240 H -0.04 0.36 -0.23 -0.55 8.24 7.77 3d6bA1 VAL 240 HA -0.12 0.04 0.49 -0.75 4.13 3.79 3d6bA1 VAL 240 HB -0.72 0.13 -0.23 -0.04 2.12 1.26 3d6bA1 VAL 240 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 3d6bA1 VAL 240 HG23 -0.70 -0.01 -0.11 -0.04 0.95 0.09 3d6bA1 LYS 241 H -0.09 0.18 0.13 -0.55 8.42 8.09 3d6bA1 LYS 241 HA -0.04 0.34 0.83 -0.75 4.32 4.69 3d6bA1 LYS 241 HB2 -0.03 -0.06 0.03 -0.04 1.87 1.76 3d6bA1 LYS 241 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 3d6bA1 LYS 241 HG2 -0.04 0.10 0.05 -0.04 1.46 1.52 3d6bA1 LYS 241 HG3 -0.04 0.01 -0.38 -0.04 1.46 1.01 3d6bA1 LYS 241 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 3d6bA1 LYS 241 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3d6bA1 LYS 241 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 3d6bA1 LYS 241 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.94 3d6bA1 GLY 242 H -0.02 0.58 0.27 -0.55 8.43 8.71 3d6bA1 GLY 242 HA2 -0.04 -0.07 0.45 -0.51 4.01 3.84 3d6bA1 GLY 242 HA3 -0.06 0.01 0.50 -0.51 4.01 3.95 3d6bA1 LEU 243 H -0.09 0.15 0.24 -0.55 8.37 8.13 3d6bA1 LEU 243 HA -0.13 0.11 0.21 -0.75 4.35 3.79 3d6bA1 LEU 243 HB2 -0.12 0.00 0.11 -0.04 1.64 1.59 3d6bA1 LEU 243 HB3 -0.11 0.01 0.02 -0.04 1.64 1.52 3d6bA1 LEU 243 HG -0.08 0.03 0.04 -0.04 1.64 1.58 3d6bA1 LEU 243 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 3d6bA1 LEU 243 HD23 -0.07 -0.01 0.11 -0.04 0.89 0.88 3d6bA1 ARG 244 H -0.11 0.18 -0.03 -0.55 8.46 7.95 3d6bA1 ARG 244 HA 0.01 0.00 0.29 -0.75 4.34 3.89 3d6bA1 ARG 244 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.89 3d6bA1 ARG 244 HB3 -0.09 0.08 0.06 -0.04 1.80 1.81 3d6bA1 ARG 244 HG2 0.07 0.05 -0.18 -0.04 1.67 1.57 3d6bA1 ARG 244 HG3 0.15 -0.05 0.05 -0.04 1.67 1.78 3d6bA1 ARG 244 HD2 0.08 -0.02 0.01 -0.04 3.22 3.25 3d6bA1 ARG 244 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 3d6bA1 GLY 245 H -0.25 0.23 -0.53 -0.55 8.43 7.33 3d6bA1 GLY 245 HA2 -0.53 0.06 0.31 -0.51 4.01 3.34 3d6bA1 GLY 245 HA3 -0.48 0.13 0.16 -0.51 4.01 3.31 3d6bA1 PRO 246 HA -0.45 0.06 0.35 -0.51 4.44 3.89 3d6bA1 PRO 246 HB2 -0.29 0.04 -0.02 -0.04 2.28 1.96 3d6bA1 PRO 246 HB3 -0.60 0.02 0.03 -0.04 2.02 1.43 3d6bA1 PRO 246 HG2 -0.54 0.05 -0.01 -0.04 2.03 1.49 3d6bA1 PRO 246 HG3 -1.88 0.04 -0.03 -0.04 2.03 0.11 3d6bA1 PRO 246 HD2 -0.43 0.23 0.04 -0.04 3.68 3.48 3d6bA1 PRO 246 HD3 -1.01 0.14 0.04 -0.04 3.65 2.77 3d6bA1 PHE 247 H 0.01 0.51 -0.34 -0.55 8.34 7.97 3d6bA1 PHE 247 HA -0.02 -0.01 0.34 -0.75 4.62 4.18 3d6bA1 PHE 247 HB2 -0.06 0.00 -0.00 -0.04 3.15 3.05 3d6bA1 PHE 247 HB3 -0.05 0.09 -0.00 -0.04 3.06 3.05 3d6bA1 PHE 247 HD2 0.01 0.07 -0.13 -0.04 7.28 7.19 3d6bA1 PHE 247 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 3d6bA1 PHE 247 HZ 0.03 -0.08 -0.05 -0.04 7.32 7.18 3d6bA1 THR 248 H 0.23 0.63 -0.17 -0.55 8.28 8.42 3d6bA1 THR 248 HA 0.04 -0.03 0.41 -0.75 4.39 4.05 3d6bA1 THR 248 HB 0.53 0.09 0.10 -0.04 4.32 5.00 3d6bA1 THR 248 HG23 0.18 -0.02 -0.04 -0.04 1.22 1.30 3d6bA1 CYS 249 H 0.18 0.38 -0.19 -0.55 8.50 8.31 3d6bA1 CYS 249 HA 0.07 0.14 0.53 -0.75 4.58 4.57 3d6bA1 CYS 249 HB2 0.05 0.08 0.13 -0.04 2.97 3.20 3d6bA1 CYS 249 HB3 -0.08 0.01 0.10 -0.04 2.97 2.97 3d6bA1 LEU 250 H -0.06 0.52 -0.08 -0.55 8.37 8.20 3d6bA1 LEU 250 HA -0.11 -0.01 0.34 -0.75 4.35 3.81 3d6bA1 LEU 250 HB2 -0.12 0.07 0.11 -0.04 1.64 1.66 3d6bA1 LEU 250 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 3d6bA1 LEU 250 HG 0.01 0.16 0.08 -0.04 1.64 1.85 3d6bA1 LEU 250 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 3d6bA1 LEU 250 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3d6bA1 ASN 251 H -0.30 0.70 -0.19 -0.55 8.53 8.20 3d6bA1 ASN 251 HA -0.17 -0.02 0.45 -0.75 4.76 4.26 3d6bA1 ASN 251 HB2 -0.77 0.06 0.09 -0.04 2.88 2.22 3d6bA1 ASN 251 HB3 -0.22 0.15 0.09 -0.04 2.79 2.77 3d6bA1 ASN 251 HD21 -0.06 -0.06 -0.08 -0.04 7.03 6.79 3d6bA1 ASN 251 HD22 -0.06 0.10 -0.15 -0.04 7.74 7.59 3d6bA1 SER 252 H -0.02 0.54 -0.22 -0.55 8.46 8.22 3d6bA1 SER 252 HA 0.14 -0.01 0.56 -0.75 4.49 4.41 3d6bA1 SER 252 HB2 0.10 0.08 0.17 -0.04 3.95 4.26 3d6bA1 SER 252 HB3 0.09 0.23 0.27 -0.04 3.93 4.48 3d6bA1 ALA 253 H 0.03 0.72 -0.03 -0.55 8.40 8.57 3d6bA1 ALA 253 HA 0.14 -0.06 0.40 -0.75 4.34 4.07 3d6bA1 ALA 253 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3d6bA1 ARG 254 H 0.01 0.75 -0.11 -0.55 8.46 8.57 3d6bA1 ARG 254 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 3d6bA1 ARG 254 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 3d6bA1 ARG 254 HB3 -0.05 -0.06 -0.03 -0.04 1.80 1.63 3d6bA1 ARG 254 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 3d6bA1 ARG 254 HG3 0.02 0.25 0.06 -0.04 1.67 1.95 3d6bA1 ARG 254 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.06 3d6bA1 ARG 254 HD3 0.10 -0.06 -0.07 -0.04 3.22 3.15 3d6bA1 TYR 255 H 0.15 0.47 -0.28 -0.55 8.29 8.08 3d6bA1 TYR 255 HA -0.00 -0.01 0.53 -0.75 4.56 4.32 3d6bA1 TYR 255 HB2 -0.02 -0.00 0.12 -0.04 3.06 3.12 3d6bA1 TYR 255 HB3 0.04 0.22 0.17 -0.04 2.98 3.38 3d6bA1 TYR 255 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 3d6bA1 TYR 255 HE2 0.20 0.07 -0.02 -0.04 6.85 7.06 3d6bA1 GLY 256 H 0.00 0.44 -0.09 -0.55 8.43 8.23 3d6bA1 GLY 256 HA2 -0.53 0.00 0.47 -0.51 4.01 3.44 3d6bA1 GLY 256 HA3 -0.31 0.06 0.33 -0.51 4.01 3.58 3d6bA1 ILE 257 H -0.03 0.65 -0.06 -0.55 8.25 8.26 3d6bA1 ILE 257 HA -0.00 -0.07 0.42 -0.75 4.18 3.77 3d6bA1 ILE 257 HB -0.00 0.13 0.13 -0.04 1.89 2.11 3d6bA1 ILE 257 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.42 3d6bA1 ILE 257 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 3d6bA1 ILE 257 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 3d6bA1 ILE 257 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 3d6bA1 ALA 258 H -0.09 0.46 -0.32 -0.55 8.40 7.90 3d6bA1 ALA 258 HA -0.11 0.02 0.38 -0.75 4.34 3.87 3d6bA1 ALA 258 HB3 -0.17 0.04 -0.03 -0.04 1.41 1.20 3d6bA1 TRP 259 H 0.01 0.36 -0.19 -0.55 7.97 7.61 3d6bA1 TRP 259 HA -0.15 0.06 0.58 -0.75 4.62 4.35 3d6bA1 TRP 259 HB2 -0.32 0.13 0.24 -0.04 3.23 3.24 3d6bA1 TRP 259 HB3 -0.16 0.06 -0.04 -0.04 3.23 3.04 3d6bA1 TRP 259 HD1 -1.05 0.27 0.06 -0.04 7.22 6.45 3d6bA1 TRP 259 HE1 -0.14 0.05 -0.03 -0.04 10.20 10.03 3d6bA1 TRP 259 HE3 -0.07 0.01 -0.14 -0.04 7.59 7.34 3d6bA1 TRP 259 HZ2 0.06 -0.00 -0.14 -0.04 7.44 7.31 3d6bA1 TRP 259 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.97 3d6bA1 TRP 259 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.07 3d6bA1 GLY 260 H 0.06 0.63 -0.03 -0.55 8.43 8.54 3d6bA1 GLY 260 HA2 0.07 0.02 0.07 -0.51 4.01 3.66 3d6bA1 GLY 260 HA3 0.04 0.07 0.21 -0.51 4.01 3.82 3d6bA1 ALA 261 H -0.01 0.70 -0.12 -0.55 8.40 8.42 3d6bA1 ALA 261 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 3d6bA1 ALA 261 HB3 -0.04 0.05 -0.06 -0.04 1.41 1.31 3d6bA1 LEU 262 H -0.04 0.35 -0.55 -0.55 8.37 7.58 3d6bA1 LEU 262 HA -0.06 0.02 0.52 -0.75 4.35 4.07 3d6bA1 LEU 262 HB2 -0.06 0.19 0.09 -0.04 1.64 1.82 3d6bA1 LEU 262 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.54 3d6bA1 LEU 262 HG -0.14 0.11 0.06 -0.04 1.64 1.63 3d6bA1 LEU 262 HD13 -0.30 -0.02 -0.13 -0.04 0.93 0.45 3d6bA1 LEU 262 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.74 3d6bA1 GLY 263 H 0.03 0.44 -0.13 -0.55 8.43 8.21 3d6bA1 GLY 263 HA2 0.03 0.02 0.60 -0.51 4.01 4.15 3d6bA1 GLY 263 HA3 0.04 0.18 0.37 -0.51 4.01 4.09 3d6bA1 ALA 264 H -0.04 0.41 -0.17 -0.55 8.40 8.05 3d6bA1 ALA 264 HA -0.38 0.13 0.43 -0.75 4.34 3.76 3d6bA1 ALA 264 HB3 -0.08 0.04 0.06 -0.04 1.41 1.39 3d6bA1 ALA 265 H -0.08 0.56 -0.11 -0.55 8.40 8.22 3d6bA1 ALA 265 HA -0.07 -0.02 0.44 -0.75 4.34 3.94 3d6bA1 ALA 265 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 3d6bA1 GLU 266 H -0.03 0.45 -0.36 -0.55 8.60 8.10 3d6bA1 GLU 266 HA 0.17 -0.01 0.53 -0.75 4.29 4.22 3d6bA1 GLU 266 HB2 -0.02 0.19 0.27 -0.04 2.09 2.49 3d6bA1 GLU 266 HB3 -0.14 -0.08 0.05 -0.04 1.99 1.79 3d6bA1 GLU 266 HG2 0.23 -0.08 0.07 -0.04 2.34 2.52 3d6bA1 GLU 266 HG3 0.05 0.23 0.13 -0.04 2.34 2.72 3d6bA1 SER 267 H -0.13 0.58 -0.05 -0.55 8.46 8.32 3d6bA1 SER 267 HA -0.01 -0.02 0.57 -0.75 4.49 4.28 3d6bA1 SER 267 HB2 -0.44 0.14 0.27 -0.04 3.95 3.87 3d6bA1 SER 267 HB3 0.02 -0.09 0.08 -0.04 3.93 3.89 3d6bA1 CYS 268 H -0.14 0.57 -0.05 -0.55 8.50 8.34 3d6bA1 CYS 268 HA 0.03 -0.02 0.37 -0.75 4.58 4.19 3d6bA1 CYS 268 HB2 -0.00 0.09 0.04 -0.04 2.97 3.05 3d6bA1 CYS 268 HB3 0.01 -0.04 0.01 -0.04 2.97 2.92 3d6bA1 TRP 269 H 0.17 0.57 -0.21 -0.55 7.97 7.95 3d6bA1 TRP 269 HA -0.00 -0.01 0.46 -0.75 4.62 4.31 3d6bA1 TRP 269 HB2 -0.04 0.02 0.10 -0.04 3.23 3.27 3d6bA1 TRP 269 HB3 -0.13 0.13 0.20 -0.04 3.23 3.40 3d6bA1 TRP 269 HD1 0.05 -0.06 0.07 -0.04 7.22 7.24 3d6bA1 TRP 269 HE1 0.08 -0.00 0.02 -0.04 10.20 10.26 3d6bA1 TRP 269 HE3 -0.10 0.02 0.04 -0.04 7.59 7.51 3d6bA1 TRP 269 HZ2 0.46 -0.00 0.01 -0.04 7.44 7.87 3d6bA1 TRP 269 HZ3 0.06 0.04 0.05 -0.04 7.13 7.24 3d6bA1 TRP 269 HH2 0.26 0.23 0.17 -0.04 7.19 7.81 3d6bA1 HIS 270 H -0.06 0.65 -0.08 -0.55 8.41 8.38 3d6bA1 HIS 270 HA -0.30 -0.01 0.46 -0.75 4.63 4.03 3d6bA1 HIS 270 HB2 -0.03 0.13 0.23 -0.04 3.26 3.55 3d6bA1 HIS 270 HB3 -0.04 -0.08 0.03 -0.04 3.20 3.07 3d6bA1 HIS 270 HD2 -0.64 -0.06 -0.04 -0.04 6.97 6.19 3d6bA1 HIS 270 HE1 -0.11 -0.03 -0.01 -0.04 7.75 7.56 3d6bA1 ILE 271 H 0.08 0.68 -0.04 -0.55 8.25 8.43 3d6bA1 ILE 271 HA 0.05 -0.03 0.44 -0.75 4.18 3.88 3d6bA1 ILE 271 HB 0.03 0.13 0.17 -0.04 1.89 2.19 3d6bA1 ILE 271 HG12 0.05 -0.08 0.02 -0.04 1.49 1.43 3d6bA1 ILE 271 HG13 0.08 0.09 0.10 -0.04 1.21 1.44 3d6bA1 ILE 271 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3d6bA1 ILE 271 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 3d6bA1 ALA 272 H 0.07 0.61 -0.15 -0.55 8.40 8.38 3d6bA1 ALA 272 HA 0.03 -0.01 0.43 -0.75 4.34 4.05 3d6bA1 ALA 272 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 3d6bA1 ARG 273 H 0.03 0.57 -0.14 -0.55 8.46 8.37 3d6bA1 ARG 273 HA -0.01 0.01 0.49 -0.75 4.34 4.07 3d6bA1 ARG 273 HB2 -0.17 0.08 0.14 -0.04 1.90 1.92 3d6bA1 ARG 273 HB3 -0.21 0.12 0.19 -0.04 1.80 1.86 3d6bA1 ARG 273 HG2 -0.30 -0.04 -0.14 -0.04 1.67 1.15 3d6bA1 ARG 273 HG3 -0.27 -0.03 0.03 -0.04 1.67 1.36 3d6bA1 ARG 273 HD2 -1.25 -0.00 -0.03 -0.04 3.22 1.90 3d6bA1 ARG 273 HD3 -0.78 0.02 -0.02 -0.04 3.22 2.41 3d6bA1 GLN 274 H -0.02 0.61 -0.03 -0.55 8.47 8.48 3d6bA1 GLN 274 HA -0.06 0.02 0.49 -0.75 4.36 4.05 3d6bA1 GLN 274 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 3d6bA1 GLN 274 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3d6bA1 GLN 274 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 3d6bA1 GLN 274 HG3 -0.02 -0.04 -0.05 -0.04 2.39 2.25 3d6bA1 GLN 274 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 3d6bA1 GLN 274 HE22 -0.05 -0.05 0.06 -0.04 7.69 7.61 3d6bA1 TYR 275 H 0.12 0.66 -0.08 -0.55 8.29 8.44 3d6bA1 TYR 275 HA -0.03 -0.06 0.41 -0.75 4.56 4.12 3d6bA1 TYR 275 HB2 -0.05 0.04 0.15 -0.04 3.06 3.16 3d6bA1 TYR 275 HB3 -0.04 0.18 0.19 -0.04 2.98 3.27 3d6bA1 TYR 275 HD2 -0.04 -0.01 -0.06 -0.04 7.15 7.00 3d6bA1 TYR 275 HE2 -0.02 0.03 0.03 -0.04 6.85 6.84 3d6bA1 VAL 276 H 0.09 0.54 -0.16 -0.55 8.24 8.16 3d6bA1 VAL 276 HA -0.08 0.01 0.40 -0.75 4.13 3.70 3d6bA1 VAL 276 HB 0.01 -0.16 -0.10 -0.04 2.12 1.84 3d6bA1 VAL 276 HG13 0.14 0.05 0.02 -0.04 0.97 1.14 3d6bA1 VAL 276 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 3d6bA1 LEU 277 H -0.06 0.41 -0.28 -0.55 8.37 7.89 3d6bA1 LEU 277 HA -0.07 -0.03 0.68 -0.75 4.35 4.18 3d6bA1 LEU 277 HB2 -0.08 0.18 0.28 -0.04 1.64 1.97 3d6bA1 LEU 277 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.52 3d6bA1 LEU 277 HG -0.08 -0.05 0.04 -0.04 1.64 1.51 3d6bA1 LEU 277 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 3d6bA1 LEU 277 HD23 -0.15 0.02 -0.04 -0.04 0.89 0.68 3d6bA1 ASP 278 H -0.12 0.53 0.00 -0.55 8.40 8.26 3d6bA1 ASP 278 HA -0.08 0.07 0.52 -0.75 4.63 4.38 3d6bA1 ASP 278 HB2 -0.15 0.03 0.08 -0.04 2.71 2.63 3d6bA1 ASP 278 HB3 -0.08 -0.08 0.14 -0.04 2.70 2.63 3d6bA1 ARG 279 H -0.20 0.21 -0.33 -0.55 8.46 7.59 3d6bA1 ARG 279 HA -0.18 0.07 0.71 -0.75 4.34 4.19 3d6bA1 ARG 279 HB2 -0.67 -0.01 0.04 -0.04 1.90 1.22 3d6bA1 ARG 279 HB3 -0.41 0.03 0.13 -0.04 1.80 1.52 3d6bA1 ARG 279 HG2 -0.20 -0.02 -0.05 -0.04 1.67 1.36 3d6bA1 ARG 279 HG3 -0.13 0.11 -0.18 -0.04 1.67 1.42 3d6bA1 ARG 279 HD2 -0.16 -0.02 0.10 -0.04 3.22 3.09 3d6bA1 ARG 279 HD3 -0.26 -0.05 0.03 -0.04 3.22 2.90 3d6bA1 LYS 280 H -0.09 0.16 0.22 -0.55 8.42 8.14 3d6bA1 LYS 280 HA -0.04 0.17 0.97 -0.75 4.32 4.66 3d6bA1 LYS 280 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.76 3d6bA1 LYS 280 HB3 -0.04 -0.07 -0.19 -0.04 1.79 1.46 3d6bA1 LYS 280 HG2 -0.03 0.03 -0.19 -0.04 1.46 1.23 3d6bA1 LYS 280 HG3 -0.03 0.01 -0.30 -0.04 1.46 1.09 3d6bA1 LYS 280 HD2 -0.07 -0.10 -0.44 -0.04 1.69 1.04 3d6bA1 LYS 280 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 3d6bA1 LYS 280 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3d6bA1 LYS 280 HE3 -0.05 0.02 -0.13 -0.04 2.99 2.79 3d6bA1 GLN 281 H 0.00 0.90 0.10 -0.55 8.47 8.93 3d6bA1 GLN 281 HA -0.13 0.01 0.60 -0.75 4.36 4.09 3d6bA1 GLN 281 HB2 0.02 0.03 -0.32 -0.04 2.15 1.84 3d6bA1 GLN 281 HB3 0.13 0.02 0.00 -0.04 2.02 2.12 3d6bA1 GLN 281 HG2 0.16 -0.02 -0.04 -0.04 2.40 2.45 3d6bA1 GLN 281 HG3 -0.14 -0.01 0.12 -0.04 2.39 2.31 3d6bA1 GLN 281 HE21 0.11 0.03 -0.00 -0.04 6.97 7.07 3d6bA1 GLN 281 HE22 0.24 -0.03 -0.01 -0.04 7.69 7.85 3d6bA1 PHE 282 H -0.36 0.15 0.11 -0.55 8.34 7.69 3d6bA1 PHE 282 HA -0.00 0.03 0.34 -0.75 4.62 4.23 3d6bA1 PHE 282 HB2 -0.00 0.17 0.05 -0.04 3.15 3.33 3d6bA1 PHE 282 HB3 -0.00 0.01 0.25 -0.04 3.06 3.27 3d6bA1 PHE 282 HD2 0.00 0.02 -0.10 -0.04 7.28 7.17 3d6bA1 PHE 282 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 3d6bA1 PHE 282 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 3d6bA1 GLY 283 H 0.00 0.04 -0.28 -0.55 8.43 7.65 3d6bA1 GLY 283 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 3d6bA1 GLY 283 HA3 0.04 0.16 0.57 -0.51 4.01 4.27 3d6bA1 ARG 284 H 0.07 0.31 -0.48 -0.55 8.46 7.80 3d6bA1 ARG 284 HA 0.01 0.16 0.75 -0.75 4.34 4.51 3d6bA1 ARG 284 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 3d6bA1 ARG 284 HB3 0.02 0.07 0.06 -0.04 1.80 1.91 3d6bA1 ARG 284 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 3d6bA1 ARG 284 HG3 0.02 -0.05 -0.11 -0.04 1.67 1.49 3d6bA1 ARG 284 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 3d6bA1 ARG 284 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 3d6bA1 PRO 285 HA -0.03 0.20 0.77 -0.51 4.44 4.87 3d6bA1 PRO 285 HB2 -0.03 -0.05 0.11 -0.04 2.28 2.26 3d6bA1 PRO 285 HB3 -0.04 0.15 0.16 -0.04 2.02 2.26 3d6bA1 PRO 285 HG2 -0.02 -0.08 0.10 -0.04 2.03 2.00 3d6bA1 PRO 285 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 3d6bA1 PRO 285 HD2 -0.00 0.06 0.27 -0.04 3.68 3.96 3d6bA1 PRO 285 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 3d6bA1 LEU 286 H -0.05 0.85 0.38 -0.55 8.37 9.00 3d6bA1 LEU 286 HA 0.02 0.01 0.39 -0.75 4.35 4.02 3d6bA1 LEU 286 HB2 -0.05 0.09 0.07 -0.04 1.64 1.71 3d6bA1 LEU 286 HB3 -0.02 0.02 0.19 -0.04 1.64 1.78 3d6bA1 LEU 286 HG 0.06 -0.06 0.01 -0.04 1.64 1.60 3d6bA1 LEU 286 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 3d6bA1 LEU 286 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 3d6bA1 ALA 287 H -0.03 0.42 -0.11 -0.55 8.40 8.13 3d6bA1 ALA 287 HA -0.01 0.02 0.32 -0.75 4.34 3.92 3d6bA1 ALA 287 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 3d6bA1 ALA 288 H -0.01 0.38 -0.48 -0.55 8.40 7.74 3d6bA1 ALA 288 HA -0.01 0.07 0.47 -0.75 4.34 4.12 3d6bA1 ALA 288 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 3d6bA1 ASN 289 H 0.01 0.56 -0.36 -0.55 8.53 8.19 3d6bA1 ASN 289 HA 0.01 0.05 0.62 -0.75 4.76 4.68 3d6bA1 ASN 289 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 3d6bA1 ASN 289 HB3 0.03 0.07 0.18 -0.04 2.79 3.03 3d6bA1 ASN 289 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 3d6bA1 ASN 289 HD22 0.02 0.10 0.06 -0.04 7.74 7.87 3d6bA1 GLN 290 H -0.00 0.18 0.21 -0.55 8.47 8.32 3d6bA1 GLN 290 HA -0.00 0.14 0.40 -0.75 4.36 4.14 3d6bA1 GLN 290 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.22 3d6bA1 GLN 290 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 3d6bA1 GLN 290 HG2 -0.01 0.05 0.07 -0.04 2.40 2.47 3d6bA1 GLN 290 HG3 -0.01 0.04 0.14 -0.04 2.39 2.52 3d6bA1 GLN 290 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 3d6bA1 GLN 290 HE22 -0.01 0.04 0.04 -0.04 7.69 7.72 3d6bA1 LEU 291 H 0.01 0.11 -0.08 -0.55 8.37 7.86 3d6bA1 LEU 291 HA 0.00 0.08 0.41 -0.75 4.35 4.10 3d6bA1 LEU 291 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 3d6bA1 LEU 291 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 3d6bA1 LEU 291 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 3d6bA1 LEU 291 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 3d6bA1 LEU 291 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 3d6bA1 ILE 292 H 0.02 0.08 -0.28 -0.55 8.25 7.51 3d6bA1 ILE 292 HA 0.03 0.05 0.44 -0.75 4.18 3.95 3d6bA1 ILE 292 HB 0.02 0.23 0.10 -0.04 1.89 2.20 3d6bA1 ILE 292 HG12 0.04 -0.14 0.04 -0.04 1.49 1.38 3d6bA1 ILE 292 HG13 0.05 0.10 0.02 -0.04 1.21 1.33 3d6bA1 ILE 292 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 3d6bA1 ILE 292 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 3d6bA1 GLN 293 H 0.01 0.46 -0.22 -0.55 8.47 8.18 3d6bA1 GLN 293 HA 0.02 0.03 0.47 -0.75 4.36 4.13 3d6bA1 GLN 293 HB2 0.01 0.07 0.14 -0.04 2.15 2.32 3d6bA1 GLN 293 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 3d6bA1 GLN 293 HG2 0.00 -0.01 0.04 -0.04 2.40 2.40 3d6bA1 GLN 293 HG3 0.00 0.24 -0.08 -0.04 2.39 2.51 3d6bA1 GLN 293 HE21 -0.01 -0.12 -0.03 -0.04 6.97 6.77 3d6bA1 GLN 293 HE22 -0.01 0.55 0.08 -0.04 7.69 8.27 3d6bA1 LYS 294 H 0.01 0.55 -0.03 -0.55 8.42 8.39 3d6bA1 LYS 294 HA -0.00 0.00 0.47 -0.75 4.32 4.03 3d6bA1 LYS 294 HB2 -0.00 0.13 0.22 -0.04 1.87 2.18 3d6bA1 LYS 294 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 3d6bA1 LYS 294 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 3d6bA1 LYS 294 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 3d6bA1 LYS 294 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 3d6bA1 LYS 294 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3d6bA1 LYS 294 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3d6bA1 LYS 294 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3d6bA1 LYS 295 H 0.01 0.57 -0.15 -0.55 8.42 8.30 3d6bA1 LYS 295 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 3d6bA1 LYS 295 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 3d6bA1 LYS 295 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 3d6bA1 LYS 295 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 3d6bA1 LYS 295 HG3 0.00 0.13 0.07 -0.04 1.46 1.62 3d6bA1 LYS 295 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 3d6bA1 LYS 295 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 3d6bA1 LYS 295 HE2 0.01 -0.06 -0.10 -0.04 2.99 2.79 3d6bA1 LYS 295 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 3d6bA1 LEU 296 H 0.04 0.56 -0.15 -0.55 8.37 8.27 3d6bA1 LEU 296 HA 0.10 -0.01 0.46 -0.75 4.35 4.14 3d6bA1 LEU 296 HB2 0.08 0.13 0.16 -0.04 1.64 1.97 3d6bA1 LEU 296 HB3 0.21 -0.07 0.03 -0.04 1.64 1.78 3d6bA1 LEU 296 HG 0.09 0.12 0.05 -0.04 1.64 1.85 3d6bA1 LEU 296 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3d6bA1 LEU 296 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 3d6bA1 ALA 297 H 0.02 0.65 -0.11 -0.55 8.40 8.41 3d6bA1 ALA 297 HA 0.02 0.00 0.59 -0.75 4.34 4.19 3d6bA1 ALA 297 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 3d6bA1 ASP 298 H -0.05 0.70 -0.05 -0.55 8.40 8.45 3d6bA1 ASP 298 HA -0.09 -0.03 0.44 -0.75 4.63 4.21 3d6bA1 ASP 298 HB2 -0.06 0.17 0.19 -0.04 2.71 2.96 3d6bA1 ASP 298 HB3 -0.07 -0.07 0.01 -0.04 2.70 2.53 3d6bA1 MET 299 H -0.17 0.58 -0.09 -0.55 8.47 8.24 3d6bA1 MET 299 HA -0.27 -0.00 0.38 -0.75 4.52 3.87 3d6bA1 MET 299 HB2 -0.62 0.09 0.15 -0.04 2.15 1.72 3d6bA1 MET 299 HB3 -0.48 -0.05 0.04 -0.04 2.03 1.50 3d6bA1 MET 299 HG2 -0.08 -0.07 0.04 -0.04 2.63 2.48 3d6bA1 MET 299 HG3 -0.07 0.39 0.07 -0.04 2.56 2.90 3d6bA1 MET 299 HE3 0.04 0.01 -0.11 -0.04 2.10 2.01 3d6bA1 GLN 300 H -0.54 0.57 -0.12 -0.55 8.47 7.84 3d6bA1 GLN 300 HA -1.46 0.01 0.47 -0.75 4.36 2.62 3d6bA1 GLN 300 HB2 -0.14 0.09 0.19 -0.04 2.15 2.25 3d6bA1 GLN 300 HB3 -0.11 0.10 0.21 -0.04 2.02 2.17 3d6bA1 GLN 300 HG2 0.03 -0.09 -0.10 -0.04 2.40 2.19 3d6bA1 GLN 300 HG3 0.19 0.06 0.12 -0.04 2.39 2.72 3d6bA1 GLN 300 HE21 0.73 -0.12 0.05 -0.04 6.97 7.58 3d6bA1 GLN 300 HE22 0.61 0.46 0.20 -0.04 7.69 8.93 3d6bA1 THR 301 H -0.20 0.63 -0.15 -0.55 8.28 8.01 3d6bA1 THR 301 HA -0.09 -0.03 0.42 -0.75 4.39 3.93 3d6bA1 THR 301 HB -0.10 0.13 0.20 -0.04 4.32 4.51 3d6bA1 THR 301 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.97 3d6bA1 GLU 302 H -0.19 0.65 -0.04 -0.55 8.60 8.47 3d6bA1 GLU 302 HA -0.11 0.00 0.34 -0.75 4.29 3.77 3d6bA1 GLU 302 HB2 -0.15 0.09 0.09 -0.04 2.09 2.08 3d6bA1 GLU 302 HB3 -0.11 -0.06 0.05 -0.04 1.99 1.83 3d6bA1 GLU 302 HG2 -0.11 0.18 0.11 -0.04 2.34 2.48 3d6bA1 GLU 302 HG3 -0.09 -0.02 0.01 -0.04 2.34 2.20 3d6bA1 ILE 303 H -0.26 0.49 -0.23 -0.55 8.25 7.69 3d6bA1 ILE 303 HA -0.13 0.04 0.55 -0.75 4.18 3.88 3d6bA1 ILE 303 HB -0.35 0.14 0.16 -0.04 1.89 1.80 3d6bA1 ILE 303 HG12 -0.09 -0.06 -0.03 -0.04 1.49 1.27 3d6bA1 ILE 303 HG13 -0.21 0.03 0.01 -0.04 1.21 1.00 3d6bA1 ILE 303 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.78 3d6bA1 ILE 303 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.60 3d6bA1 THR 304 H -0.16 0.59 -0.02 -0.55 8.28 8.14 3d6bA1 THR 304 HA -0.04 -0.04 0.41 -0.75 4.39 3.97 3d6bA1 THR 304 HB -0.05 0.10 0.21 -0.04 4.32 4.53 3d6bA1 THR 304 HG23 0.01 -0.05 -0.03 -0.04 1.22 1.10 3d6bA1 LEU 305 H -0.08 0.60 -0.06 -0.55 8.37 8.28 3d6bA1 LEU 305 HA -0.06 -0.01 0.46 -0.75 4.35 3.98 3d6bA1 LEU 305 HB2 -0.08 0.10 0.08 -0.04 1.64 1.70 3d6bA1 LEU 305 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 3d6bA1 LEU 305 HG -0.05 0.13 0.11 -0.04 1.64 1.80 3d6bA1 LEU 305 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3d6bA1 LEU 305 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 3d6bA1 GLY 306 H -0.12 0.48 -0.28 -0.55 8.43 7.96 3d6bA1 GLY 306 HA2 -0.15 -0.03 0.44 -0.51 4.01 3.77 3d6bA1 GLY 306 HA3 -0.15 0.13 0.34 -0.51 4.01 3.82 3d6bA1 LEU 307 H -0.15 0.67 -0.14 -0.55 8.37 8.21 3d6bA1 LEU 307 HA -0.41 -0.01 0.51 -0.75 4.35 3.69 3d6bA1 LEU 307 HB2 -0.09 0.17 0.20 -0.04 1.64 1.89 3d6bA1 LEU 307 HB3 -0.10 -0.11 0.01 -0.04 1.64 1.40 3d6bA1 LEU 307 HG -0.11 0.18 0.06 -0.04 1.64 1.73 3d6bA1 LEU 307 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 3d6bA1 LEU 307 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 3d6bA1 GLN 308 H -0.10 0.53 -0.00 -0.55 8.47 8.35 3d6bA1 GLN 308 HA -0.06 -0.02 0.45 -0.75 4.36 3.97 3d6bA1 GLN 308 HB2 -0.06 0.13 0.15 -0.04 2.15 2.33 3d6bA1 GLN 308 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 3d6bA1 GLN 308 HG2 -0.04 0.12 0.06 -0.04 2.40 2.50 3d6bA1 GLN 308 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 3d6bA1 GLN 308 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.90 3d6bA1 GLN 308 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 3d6bA1 GLY 309 H -0.14 0.51 -0.31 -0.55 8.43 7.94 3d6bA1 GLY 309 HA2 -0.08 -0.01 0.44 -0.51 4.01 3.85 3d6bA1 GLY 309 HA3 -0.13 0.09 0.29 -0.51 4.01 3.76 3d6bA1 VAL 310 H -0.37 0.58 0.01 -0.55 8.24 7.90 3d6bA1 VAL 310 HA -0.22 0.02 0.52 -0.75 4.13 3.69 3d6bA1 VAL 310 HB -1.65 -0.07 -0.01 -0.04 2.12 0.35 3d6bA1 VAL 310 HG13 -0.49 0.04 -0.12 -0.04 0.97 0.36 3d6bA1 VAL 310 HG23 -1.52 0.05 0.06 -0.04 0.95 -0.50 3d6bA1 LEU 311 H -0.31 0.68 -0.09 -0.55 8.37 8.11 3d6bA1 LEU 311 HA 0.46 -0.03 0.53 -0.75 4.35 4.56 3d6bA1 LEU 311 HB2 0.09 0.02 0.08 -0.04 1.64 1.78 3d6bA1 LEU 311 HB3 0.00 0.14 0.17 -0.04 1.64 1.92 3d6bA1 LEU 311 HG 0.11 -0.02 -0.24 -0.04 1.64 1.44 3d6bA1 LEU 311 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.09 3d6bA1 LEU 311 HD23 0.06 0.01 -0.03 -0.04 0.89 0.90 3d6bA1 ARG 312 H -0.00 0.59 -0.10 -0.55 8.46 8.39 3d6bA1 ARG 312 HA 0.05 -0.02 0.33 -0.75 4.34 3.95 3d6bA1 ARG 312 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3d6bA1 ARG 312 HB3 -0.01 0.14 0.18 -0.04 1.80 2.07 3d6bA1 ARG 312 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 3d6bA1 ARG 312 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.43 3d6bA1 ARG 312 HD2 0.03 -0.08 0.10 -0.04 3.22 3.22 3d6bA1 ARG 312 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 3d6bA1 LEU 313 H 0.04 0.51 -0.24 -0.55 8.37 8.13 3d6bA1 LEU 313 HA 0.03 -0.02 0.41 -0.75 4.35 4.02 3d6bA1 LEU 313 HB2 0.04 0.23 0.16 -0.04 1.64 2.03 3d6bA1 LEU 313 HB3 0.25 0.09 0.04 -0.04 1.64 1.98 3d6bA1 LEU 313 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 3d6bA1 LEU 313 HD13 0.21 -0.01 -0.07 -0.04 0.93 1.01 3d6bA1 LEU 313 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 3d6bA1 GLY 314 H 0.32 0.56 -0.23 -0.55 8.43 8.53 3d6bA1 GLY 314 HA2 0.05 -0.00 0.38 -0.51 4.01 3.93 3d6bA1 GLY 314 HA3 0.41 0.06 0.26 -0.51 4.01 4.22 3d6bA1 ARG 315 H 0.15 0.63 0.02 -0.55 8.46 8.71 3d6bA1 ARG 315 HA 0.09 -0.04 0.53 -0.75 4.34 4.16 3d6bA1 ARG 315 HB2 0.06 0.16 0.15 -0.04 1.90 2.23 3d6bA1 ARG 315 HB3 0.05 -0.01 0.03 -0.04 1.80 1.83 3d6bA1 ARG 315 HG2 0.13 0.04 0.08 -0.04 1.67 1.87 3d6bA1 ARG 315 HG3 0.08 0.02 -0.03 -0.04 1.67 1.70 3d6bA1 ARG 315 HD2 0.05 0.03 0.03 -0.04 3.22 3.30 3d6bA1 ARG 315 HD3 0.07 -0.10 0.06 -0.04 3.22 3.22 3d6bA1 MET 316 H 0.04 0.62 -0.15 -0.55 8.47 8.43 3d6bA1 MET 316 HA 0.02 0.04 0.40 -0.75 4.52 4.23 3d6bA1 MET 316 HB2 -0.01 0.15 0.11 -0.04 2.15 2.36 3d6bA1 MET 316 HB3 -0.01 -0.12 -0.14 -0.04 2.03 1.73 3d6bA1 MET 316 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.54 3d6bA1 MET 316 HG3 0.02 0.31 0.07 -0.04 2.56 2.92 3d6bA1 MET 316 HE3 0.00 -0.00 -0.11 -0.04 2.10 1.95 3d6bA1 LYS 317 H -0.05 0.57 -0.15 -0.55 8.42 8.22 3d6bA1 LYS 317 HA -0.12 -0.01 0.57 -0.75 4.32 4.00 3d6bA1 LYS 317 HB2 -0.35 0.08 0.23 -0.04 1.87 1.79 3d6bA1 LYS 317 HB3 -0.81 -0.03 0.03 -0.04 1.79 0.94 3d6bA1 LYS 317 HG2 -0.40 0.01 0.03 -0.04 1.46 1.05 3d6bA1 LYS 317 HG3 -0.25 0.01 0.04 -0.04 1.46 1.22 3d6bA1 LYS 317 HD2 -0.45 -0.05 -0.07 -0.04 1.69 1.08 3d6bA1 LYS 317 HD3 -0.93 -0.01 -0.11 -0.04 1.68 0.59 3d6bA1 LYS 317 HE2 -1.30 -0.02 -0.01 -0.04 2.99 1.61 3d6bA1 LYS 317 HE3 -2.09 -0.02 -0.01 -0.04 2.99 0.83 3d6bA1 ASP 318 H 0.08 0.51 -0.07 -0.55 8.40 8.37 3d6bA1 ASP 318 HA 0.18 0.05 0.59 -0.75 4.63 4.70 3d6bA1 ASP 318 HB2 0.08 0.14 0.27 -0.04 2.71 3.16 3d6bA1 ASP 318 HB3 0.07 0.00 0.06 -0.04 2.70 2.79 3d6bA1 GLU 319 H 0.04 0.54 -0.02 -0.55 8.60 8.61 3d6bA1 GLU 319 HA 0.03 0.08 0.55 -0.75 4.29 4.20 3d6bA1 GLU 319 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 3d6bA1 GLU 319 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 3d6bA1 GLU 319 HG2 0.02 0.05 0.07 -0.04 2.34 2.44 3d6bA1 GLU 319 HG3 0.02 0.01 -0.24 -0.04 2.34 2.09 3d6bA1 GLY 320 H 0.03 0.09 -0.71 -0.55 8.43 7.30 3d6bA1 GLY 320 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 3d6bA1 GLY 320 HA3 0.03 0.05 0.39 -0.51 4.01 3.97 3d6bA1 THR 321 H 0.00 0.69 0.13 -0.55 8.28 8.55 3d6bA1 THR 321 HA 0.01 0.26 0.95 -0.75 4.39 4.85 3d6bA1 THR 321 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 3d6bA1 THR 321 HG23 0.01 0.04 -0.20 -0.04 1.22 1.02 3d6bA1 ALA 322 H -0.02 0.17 -0.12 -0.55 8.40 7.88 3d6bA1 ALA 322 HA -0.01 0.07 0.66 -0.75 4.34 4.30 3d6bA1 ALA 322 HB3 -0.06 -0.00 -0.05 -0.04 1.41 1.26 3d6bA1 ALA 323 H 0.00 0.14 0.18 -0.55 8.40 8.18 3d6bA1 ALA 323 HA 0.02 0.21 0.73 -0.75 4.34 4.55 3d6bA1 ALA 323 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3d6bA1 VAL 324 H 0.07 0.23 0.12 -0.55 8.24 8.11 3d6bA1 VAL 324 HA 0.05 0.12 0.40 -0.75 4.13 3.95 3d6bA1 VAL 324 HB 0.18 -0.01 0.10 -0.04 2.12 2.35 3d6bA1 VAL 324 HG13 0.41 0.01 -0.16 -0.04 0.97 1.19 3d6bA1 VAL 324 HG23 0.29 0.03 0.04 -0.04 0.95 1.27 3d6bA1 GLU 325 H 0.06 0.10 -0.32 -0.55 8.60 7.89 3d6bA1 GLU 325 HA 0.07 0.08 0.29 -0.75 4.29 3.97 3d6bA1 GLU 325 HB2 0.03 0.00 0.01 -0.04 2.09 2.09 3d6bA1 GLU 325 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 3d6bA1 GLU 325 HG2 0.03 0.09 -0.00 -0.04 2.34 2.41 3d6bA1 GLU 325 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 3d6bA1 ILE 326 H 0.02 0.36 -0.31 -0.55 8.25 7.77 3d6bA1 ILE 326 HA -0.00 0.06 0.35 -0.75 4.18 3.83 3d6bA1 ILE 326 HB -0.01 0.09 0.01 -0.04 1.89 1.94 3d6bA1 ILE 326 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 3d6bA1 ILE 326 HG13 0.01 -0.03 0.08 -0.04 1.21 1.22 3d6bA1 ILE 326 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 3d6bA1 ILE 326 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91 3d6bA1 THR 327 H 0.00 0.30 -0.21 -0.55 8.28 7.83 3d6bA1 THR 327 HA 0.01 0.05 0.53 -0.75 4.39 4.22 3d6bA1 THR 327 HB -0.01 0.17 0.09 -0.04 4.32 4.52 3d6bA1 THR 327 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 3d6bA1 SER 328 H -0.00 0.28 -0.33 -0.55 8.46 7.87 3d6bA1 SER 328 HA -0.34 0.06 0.51 -0.75 4.49 3.96 3d6bA1 SER 328 HB2 0.06 0.22 0.21 -0.04 3.95 4.40 3d6bA1 SER 328 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 3d6bA1 ILE 329 H -0.03 0.38 -0.05 -0.55 8.25 8.00 3d6bA1 ILE 329 HA -0.04 0.02 0.43 -0.75 4.18 3.84 3d6bA1 ILE 329 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 3d6bA1 ILE 329 HG12 -0.04 -0.06 -0.00 -0.04 1.49 1.35 3d6bA1 ILE 329 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.14 3d6bA1 ILE 329 HG23 -0.02 0.10 0.11 -0.04 0.93 1.08 3d6bA1 ILE 329 HD13 -0.05 0.01 -0.18 -0.04 0.88 0.63 3d6bA1 MET 330 H -0.07 0.45 -0.23 -0.55 8.47 8.07 3d6bA1 MET 330 HA -0.10 0.02 0.41 -0.75 4.52 4.10 3d6bA1 MET 330 HB2 -0.05 0.05 0.14 -0.04 2.15 2.25 3d6bA1 MET 330 HB3 -0.13 -0.03 -0.03 -0.04 2.03 1.80 3d6bA1 MET 330 HG2 -0.04 0.18 0.05 -0.04 2.63 2.77 3d6bA1 MET 330 HG3 -0.06 -0.00 -0.10 -0.04 2.56 2.35 3d6bA1 MET 330 HE3 -0.05 0.03 -0.01 -0.04 2.10 2.02 3d6bA1 LYS 331 H -0.14 0.61 -0.08 -0.55 8.42 8.25 3d6bA1 LYS 331 HA -0.12 -0.00 0.49 -0.75 4.32 3.93 3d6bA1 LYS 331 HB2 -0.16 0.10 0.12 -0.04 1.87 1.89 3d6bA1 LYS 331 HB3 -0.40 -0.01 0.14 -0.04 1.79 1.49 3d6bA1 LYS 331 HG2 -0.07 -0.07 0.01 -0.04 1.46 1.28 3d6bA1 LYS 331 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.36 3d6bA1 LYS 331 HD2 -0.18 -0.03 -0.12 -0.04 1.69 1.32 3d6bA1 LYS 331 HD3 -0.05 -0.08 -0.33 -0.04 1.68 1.18 3d6bA1 LYS 331 HE2 0.04 -0.07 -0.06 -0.04 2.99 2.86 3d6bA1 LYS 331 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.00 3d6bA1 ARG 332 H -0.22 0.56 -0.05 -0.55 8.46 8.20 3d6bA1 ARG 332 HA -0.03 0.04 0.45 -0.75 4.34 4.05 3d6bA1 ARG 332 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.95 3d6bA1 ARG 332 HB3 -0.05 0.09 0.15 -0.04 1.80 1.95 3d6bA1 ARG 332 HG2 -0.00 0.01 -0.18 -0.04 1.67 1.46 3d6bA1 ARG 332 HG3 0.04 0.00 0.04 -0.04 1.67 1.71 3d6bA1 ARG 332 HD2 0.09 -0.17 -0.08 -0.04 3.22 3.02 3d6bA1 ARG 332 HD3 0.02 0.04 -0.09 -0.04 3.22 3.15 3d6bA1 ASN 333 H -0.08 0.62 -0.16 -0.55 8.53 8.37 3d6bA1 ASN 333 HA -0.05 -0.01 0.39 -0.75 4.76 4.33 3d6bA1 ASN 333 HB2 -0.06 0.01 0.12 -0.04 2.88 2.91 3d6bA1 ASN 333 HB3 -0.09 0.06 0.18 -0.04 2.79 2.90 3d6bA1 ASN 333 HD21 -0.10 -0.01 -0.09 -0.04 7.03 6.80 3d6bA1 ASN 333 HD22 -0.11 0.05 -0.11 -0.04 7.74 7.53 3d6bA1 SER 334 H -0.11 0.73 0.04 -0.55 8.46 8.58 3d6bA1 SER 334 HA -0.11 -0.03 0.43 -0.75 4.49 4.04 3d6bA1 SER 334 HB2 -0.11 0.05 0.26 -0.04 3.95 4.10 3d6bA1 SER 334 HB3 -0.11 -0.07 0.07 -0.04 3.93 3.79 3d6bA1 CYS 335 H -0.06 0.66 -0.13 -0.55 8.50 8.42 3d6bA1 CYS 335 HA -0.04 -0.03 0.41 -0.75 4.58 4.17 3d6bA1 CYS 335 HB2 -0.02 0.13 0.11 -0.04 2.97 3.15 3d6bA1 CYS 335 HB3 -0.01 -0.06 -0.03 -0.04 2.97 2.82 3d6bA1 GLY 336 H -0.04 0.62 -0.05 -0.55 8.43 8.42 3d6bA1 GLY 336 HA2 -0.02 0.01 0.47 -0.51 4.01 3.96 3d6bA1 GLY 336 HA3 -0.03 0.10 0.35 -0.51 4.01 3.92 3d6bA1 LYS 337 H -0.05 0.78 -0.01 -0.55 8.42 8.59 3d6bA1 LYS 337 HA -0.05 0.02 0.61 -0.75 4.32 4.14 3d6bA1 LYS 337 HB2 -0.08 0.12 0.08 -0.04 1.87 1.95 3d6bA1 LYS 337 HB3 -0.08 -0.08 0.00 -0.04 1.79 1.59 3d6bA1 LYS 337 HG2 -0.06 0.07 0.09 -0.04 1.46 1.52 3d6bA1 LYS 337 HG3 -0.08 -0.02 -0.00 -0.04 1.46 1.32 3d6bA1 LYS 337 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.56 3d6bA1 LYS 337 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.56 3d6bA1 LYS 337 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3d6bA1 LYS 337 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 3d6bA1 ALA 338 H -0.06 0.59 -0.17 -0.55 8.40 8.22 3d6bA1 ALA 338 HA -0.06 -0.02 0.50 -0.75 4.34 4.00 3d6bA1 ALA 338 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 3d6bA1 LEU 339 H -0.03 0.53 -0.23 -0.55 8.37 8.09 3d6bA1 LEU 339 HA -0.02 -0.01 0.50 -0.75 4.35 4.07 3d6bA1 LEU 339 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 3d6bA1 LEU 339 HB3 -0.02 0.14 0.15 -0.04 1.64 1.86 3d6bA1 LEU 339 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 3d6bA1 LEU 339 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 3d6bA1 LEU 339 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3d6bA1 ASP 340 H -0.03 0.44 -0.19 -0.55 8.40 8.07 3d6bA1 ASP 340 HA -0.02 0.03 0.48 -0.75 4.63 4.36 3d6bA1 ASP 340 HB2 -0.04 0.13 0.17 -0.04 2.71 2.93 3d6bA1 ASP 340 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 3d6bA1 ILE 341 H -0.04 0.41 -0.36 -0.55 8.25 7.70 3d6bA1 ILE 341 HA -0.04 0.04 0.45 -0.75 4.18 3.88 3d6bA1 ILE 341 HB -0.05 0.10 0.20 -0.04 1.89 2.10 3d6bA1 ILE 341 HG12 -0.10 -0.07 0.01 -0.04 1.49 1.28 3d6bA1 ILE 341 HG13 -0.08 0.09 0.01 -0.04 1.21 1.19 3d6bA1 ILE 341 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 3d6bA1 ILE 341 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 3d6bA1 ALA 342 H -0.03 0.56 -0.04 -0.55 8.40 8.35 3d6bA1 ALA 342 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 3d6bA1 ALA 342 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 3d6bA1 ARG 343 H -0.02 0.52 -0.28 -0.55 8.46 8.12 3d6bA1 ARG 343 HA -0.01 0.01 0.42 -0.75 4.34 4.00 3d6bA1 ARG 343 HB2 -0.02 0.11 0.12 -0.04 1.90 2.08 3d6bA1 ARG 343 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 3d6bA1 ARG 343 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 3d6bA1 ARG 343 HG3 -0.01 0.07 0.05 -0.04 1.67 1.74 3d6bA1 ARG 343 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.10 3d6bA1 ARG 343 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3d6bA1 LEU 344 H -0.02 0.36 -0.33 -0.55 8.37 7.84 3d6bA1 LEU 344 HA -0.01 0.02 0.43 -0.75 4.35 4.03 3d6bA1 LEU 344 HB2 -0.02 0.35 0.23 -0.04 1.64 2.16 3d6bA1 LEU 344 HB3 -0.01 0.04 0.13 -0.04 1.64 1.75 3d6bA1 LEU 344 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 3d6bA1 LEU 344 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 3d6bA1 LEU 344 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3d6bA1 ALA 345 H -0.01 0.75 -0.02 -0.55 8.40 8.57 3d6bA1 ALA 345 HA -0.03 0.01 0.45 -0.75 4.34 4.02 3d6bA1 ALA 345 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3d6bA1 ARG 346 H -0.04 0.60 -0.20 -0.55 8.46 8.26 3d6bA1 ARG 346 HA -0.13 -0.05 0.38 -0.75 4.34 3.79 3d6bA1 ARG 346 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 3d6bA1 ARG 346 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 3d6bA1 ARG 346 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 3d6bA1 ARG 346 HG3 0.01 0.06 -0.26 -0.04 1.67 1.43 3d6bA1 ARG 346 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3d6bA1 ARG 346 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.10 3d6bA1 ASP 347 H -0.03 0.50 -0.24 -0.55 8.40 8.08 3d6bA1 ASP 347 HA -0.01 0.04 0.35 -0.75 4.63 4.26 3d6bA1 ASP 347 HB2 -0.01 0.09 0.10 -0.04 2.71 2.85 3d6bA1 ASP 347 HB3 -0.00 -0.09 0.10 -0.04 2.70 2.67 3d6bA1 MET 348 H -0.07 0.29 -0.67 -0.55 8.47 7.46 3d6bA1 MET 348 HA -0.01 0.03 0.58 -0.75 4.52 4.37 3d6bA1 MET 348 HB2 -0.08 0.22 0.14 -0.04 2.15 2.39 3d6bA1 MET 348 HB3 -0.01 -0.11 0.05 -0.04 2.03 1.91 3d6bA1 MET 348 HG2 0.02 -0.10 -0.00 -0.04 2.63 2.50 3d6bA1 MET 348 HG3 -0.01 0.16 -0.03 -0.04 2.56 2.64 3d6bA1 MET 348 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.08 3d6bA1 LEU 349 H -0.19 0.43 -0.21 -0.55 8.37 7.86 3d6bA1 LEU 349 HA -0.62 -0.01 0.57 -0.75 4.35 3.53 3d6bA1 LEU 349 HB2 -0.45 0.08 0.09 -0.04 1.64 1.32 3d6bA1 LEU 349 HB3 -0.77 -0.07 -0.03 -0.04 1.64 0.73 3d6bA1 LEU 349 HG -0.40 0.38 0.08 -0.04 1.64 1.66 3d6bA1 LEU 349 HD13 -0.64 -0.06 -0.14 -0.04 0.93 0.05 3d6bA1 LEU 349 HD23 -0.95 -0.04 -0.09 -0.04 0.89 -0.22 3d6bA1 GLY 350 H 0.04 0.08 0.19 -0.55 8.43 8.20 3d6bA1 GLY 350 HA2 0.09 0.19 0.77 -0.51 4.01 4.55 3d6bA1 GLY 350 HA3 0.12 -0.02 0.34 -0.51 4.01 3.94 3d6bA1 GLY 351 H 0.11 0.15 0.17 -0.55 8.43 8.32 3d6bA1 GLY 351 HA2 0.07 0.03 0.31 -0.51 4.01 3.92 3d6bA1 GLY 351 HA3 0.20 0.05 0.69 -0.51 4.01 4.44 3d6bA1 ASN 352 H -0.24 0.00 0.05 -0.55 8.53 7.80 3d6bA1 ASN 352 HA -0.44 0.19 0.70 -0.75 4.76 4.46 3d6bA1 ASN 352 HB2 -0.08 0.09 -0.44 -0.04 2.88 2.41 3d6bA1 ASN 352 HB3 -0.13 -0.04 0.07 -0.04 2.79 2.65 3d6bA1 ASN 352 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 3d6bA1 ASN 352 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.62 3d6bA1 GLY 353 H -2.94 0.13 0.06 -0.55 8.43 5.13 3d6bA1 GLY 353 HA2 -0.73 0.04 0.32 -0.51 4.01 3.13 3d6bA1 GLY 353 HA3 -0.40 0.23 0.30 -0.51 4.01 3.64 3d6bA1 ILE 354 H -0.23 -0.00 -0.12 -0.55 8.25 7.35 3d6bA1 ILE 354 HA -0.03 0.19 0.31 -0.75 4.18 3.88 3d6bA1 ILE 354 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 3d6bA1 ILE 354 HG12 -0.09 0.02 0.00 -0.04 1.49 1.39 3d6bA1 ILE 354 HG13 0.01 -0.11 0.07 -0.04 1.21 1.14 3d6bA1 ILE 354 HG23 -0.03 0.03 0.01 -0.04 0.93 0.90 3d6bA1 ILE 354 HD13 -0.00 0.01 0.00 -0.04 0.88 0.86 3d6bA1 SER 355 H 0.22 -0.06 -0.04 -0.55 8.46 8.03 3d6bA1 SER 355 HA 0.09 0.22 0.57 -0.75 4.49 4.61 3d6bA1 SER 355 HB2 0.19 -0.11 0.03 -0.04 3.95 4.02 3d6bA1 SER 355 HB3 0.12 0.05 0.15 -0.04 3.93 4.20 3d6bA1 ASP 356 H 0.07 0.18 0.16 -0.55 8.40 8.26 3d6bA1 ASP 356 HA 0.05 0.15 0.41 -0.75 4.63 4.48 3d6bA1 ASP 356 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 3d6bA1 ASP 356 HB3 0.03 0.05 -0.00 -0.04 2.70 2.74 3d6bA1 GLU 357 H 0.05 0.07 -0.24 -0.55 8.60 7.93 3d6bA1 GLU 357 HA -0.06 0.10 0.30 -0.75 4.29 3.87 3d6bA1 GLU 357 HB2 -0.49 0.06 -0.08 -0.04 2.09 1.54 3d6bA1 GLU 357 HB3 -0.16 0.09 0.07 -0.04 1.99 1.95 3d6bA1 GLU 357 HG2 0.28 0.09 0.04 -0.04 2.34 2.70 3d6bA1 GLU 357 HG3 0.08 -0.15 0.07 -0.04 2.34 2.29 3d6bA1 PHE 358 H 0.14 0.33 -0.47 -0.55 8.34 7.79 3d6bA1 PHE 358 HA -0.05 0.00 0.64 -0.75 4.62 4.46 3d6bA1 PHE 358 HB2 -0.03 0.33 -0.02 -0.04 3.15 3.39 3d6bA1 PHE 358 HB3 -0.04 0.00 0.19 -0.04 3.06 3.17 3d6bA1 PHE 358 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 3d6bA1 PHE 358 HE2 -0.02 0.13 -0.07 -0.04 7.38 7.37 3d6bA1 PHE 358 HZ -0.03 0.25 -0.75 -0.04 7.32 6.74 3d6bA1 GLY 359 H 0.00 0.65 -0.39 -0.55 8.43 8.15 3d6bA1 GLY 359 HA2 -0.12 0.06 0.70 -0.51 4.01 4.14 3d6bA1 GLY 359 HA3 -0.05 0.13 0.32 -0.51 4.01 3.90 3d6bA1 VAL 360 H -0.05 0.55 -0.01 -0.55 8.24 8.18 3d6bA1 VAL 360 HA 0.08 0.05 0.52 -0.75 4.13 4.03 3d6bA1 VAL 360 HB -0.15 0.08 0.16 -0.04 2.12 2.18 3d6bA1 VAL 360 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 3d6bA1 VAL 360 HG23 -0.04 0.01 0.09 -0.04 0.95 0.96 3d6bA1 ALA 361 H 0.02 0.15 -0.18 -0.55 8.40 7.84 3d6bA1 ALA 361 HA 0.02 0.06 0.45 -0.75 4.34 4.11 3d6bA1 ALA 361 HB3 0.12 0.07 0.09 -0.04 1.41 1.64 3d6bA1 ARG 362 H -0.17 0.26 -0.39 -0.55 8.46 7.62 3d6bA1 ARG 362 HA -0.48 0.06 0.51 -0.75 4.34 3.67 3d6bA1 ARG 362 HB2 -0.56 0.06 0.14 -0.04 1.90 1.50 3d6bA1 ARG 362 HB3 -0.52 0.23 0.16 -0.04 1.80 1.63 3d6bA1 ARG 362 HG2 -0.83 -0.10 -0.14 -0.04 1.67 0.56 3d6bA1 ARG 362 HG3 -2.65 -0.03 0.06 -0.04 1.67 -0.99 3d6bA1 ARG 362 HD2 -0.64 -0.07 -0.01 -0.04 3.22 2.46 3d6bA1 ARG 362 HD3 -0.58 0.05 0.02 -0.04 3.22 2.67 3d6bA1 HIS 363 H -0.19 0.50 -0.06 -0.55 8.41 8.11 3d6bA1 HIS 363 HA -0.10 -0.06 0.49 -0.75 4.63 4.20 3d6bA1 HIS 363 HB2 -0.06 0.10 0.22 -0.04 3.26 3.48 3d6bA1 HIS 363 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.10 3d6bA1 HIS 363 HD2 -0.05 -0.20 0.06 -0.04 6.97 6.74 3d6bA1 HIS 363 HE1 -0.02 0.01 0.04 -0.04 7.75 7.73 3d6bA1 LEU 364 H 0.01 0.52 -0.28 -0.55 8.37 8.07 3d6bA1 LEU 364 HA 0.01 0.00 0.38 -0.75 4.35 3.99 3d6bA1 LEU 364 HB2 0.01 0.08 0.04 -0.04 1.64 1.72 3d6bA1 LEU 364 HB3 0.00 0.13 0.16 -0.04 1.64 1.89 3d6bA1 LEU 364 HG 0.01 -0.00 -0.22 -0.04 1.64 1.39 3d6bA1 LEU 364 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 3d6bA1 LEU 364 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 3d6bA1 VAL 365 H -0.00 0.59 0.02 -0.55 8.24 8.29 3d6bA1 VAL 365 HA 0.01 0.07 0.56 -0.75 4.13 4.02 3d6bA1 VAL 365 HB 0.07 -0.06 -0.09 -0.04 2.12 2.00 3d6bA1 VAL 365 HG13 0.05 0.03 0.03 -0.04 0.97 1.03 3d6bA1 VAL 365 HG23 0.21 0.04 0.10 -0.04 0.95 1.25 3d6bA1 ASN 366 H 0.00 0.52 -0.25 -0.55 8.53 8.26 3d6bA1 ASN 366 HA 0.01 -0.16 0.57 -0.75 4.76 4.43 3d6bA1 ASN 366 HB2 0.01 0.30 0.27 -0.04 2.88 3.41 3d6bA1 ASN 366 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3d6bA1 ASN 366 HD21 -0.08 -0.04 0.06 -0.04 7.03 6.93 3d6bA1 ASN 366 HD22 -0.05 0.00 0.10 -0.04 7.74 7.75 3d6bA1 LEU 367 H 0.00 0.68 0.03 -0.55 8.37 8.54 3d6bA1 LEU 367 HA -0.02 -0.04 0.43 -0.75 4.35 3.96 3d6bA1 LEU 367 HB2 -0.00 0.11 0.15 -0.04 1.64 1.86 3d6bA1 LEU 367 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 3d6bA1 LEU 367 HG 0.02 0.07 0.08 -0.04 1.64 1.77 3d6bA1 LEU 367 HD13 -0.02 -0.03 -0.25 -0.04 0.93 0.59 3d6bA1 LEU 367 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 3d6bA1 GLU 368 H -0.02 0.49 -0.25 -0.55 8.60 8.27 3d6bA1 GLU 368 HA -0.03 0.05 0.55 -0.75 4.29 4.10 3d6bA1 GLU 368 HB2 -0.03 0.08 0.15 -0.04 2.09 2.26 3d6bA1 GLU 368 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 3d6bA1 GLU 368 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 3d6bA1 GLU 368 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 3d6bA1 VAL 369 H -0.10 0.35 -0.26 -0.55 8.24 7.68 3d6bA1 VAL 369 HA -0.22 0.09 0.59 -0.75 4.13 3.84 3d6bA1 VAL 369 HB -0.23 0.10 0.15 -0.04 2.12 2.10 3d6bA1 VAL 369 HG13 -0.84 -0.00 -0.16 -0.04 0.97 -0.07 3d6bA1 VAL 369 HG23 -0.19 0.03 0.04 -0.04 0.95 0.78 3d6bA1 VAL 370 H -0.11 0.46 0.02 -0.55 8.24 8.05 3d6bA1 VAL 370 HA -0.08 0.02 0.37 -0.75 4.13 3.69 3d6bA1 VAL 370 HB -0.03 0.02 0.16 -0.04 2.12 2.23 3d6bA1 VAL 370 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 3d6bA1 VAL 370 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 3d6bA1 ASN 371 H -0.03 0.57 -0.13 -0.55 8.53 8.39 3d6bA1 ASN 371 HA 0.02 0.01 0.35 -0.75 4.76 4.38 3d6bA1 ASN 371 HB2 -0.02 0.11 0.10 -0.04 2.88 3.03 3d6bA1 ASN 371 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 3d6bA1 ASN 371 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 3d6bA1 ASN 371 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.62 3d6bA1 THR 372 H -0.03 0.15 -0.61 -0.55 8.28 7.25 3d6bA1 THR 372 HA 0.03 0.05 0.62 -0.75 4.39 4.33 3d6bA1 THR 372 HB -0.05 0.11 0.18 -0.04 4.32 4.51 3d6bA1 THR 372 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 3d6bA1 TYR 373 H 0.12 0.41 -0.14 -0.55 8.29 8.12 3d6bA1 TYR 373 HA -0.02 0.04 0.22 -0.75 4.56 4.05 3d6bA1 TYR 373 HB2 0.00 0.10 0.15 -0.04 3.06 3.27 3d6bA1 TYR 373 HB3 0.02 -0.07 0.07 -0.04 2.98 2.97 3d6bA1 TYR 373 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.00 3d6bA1 TYR 373 HE2 -0.13 -0.03 -0.03 -0.04 6.85 6.62 3d6bA1 ILE 379 HA -0.06 0.00 0.24 -0.75 4.18 3.60 3d6bA1 ILE 379 HB -0.22 0.03 0.11 -0.04 1.89 1.77 3d6bA1 ILE 379 HG12 -0.06 -0.00 0.05 -0.04 1.49 1.43 3d6bA1 ILE 379 HG13 -0.05 -0.01 0.11 -0.04 1.21 1.22 3d6bA1 ILE 379 HG23 -0.23 0.00 -0.21 -0.04 0.93 0.45 3d6bA1 ILE 379 HD13 -0.05 0.03 0.09 -0.04 0.88 0.91 3d6bA1 HIS 380 H -0.07 0.29 0.23 -0.55 8.41 8.31 3d6bA1 HIS 380 HA 0.02 0.10 0.65 -0.75 4.63 4.65 3d6bA1 HIS 380 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 3d6bA1 HIS 380 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 3d6bA1 HIS 380 HD2 0.01 0.09 0.15 -0.04 6.97 7.18 3d6bA1 HIS 380 HE1 0.00 0.00 -0.08 -0.04 7.75 7.63 3d6bA1 ALA 381 H 0.07 0.25 0.04 -0.55 8.40 8.21 3d6bA1 ALA 381 HA 0.04 0.09 0.54 -0.75 4.34 4.26 3d6bA1 ALA 381 HB3 0.02 0.05 0.06 -0.04 1.41 1.51 3d6bA1 LEU 382 H 0.01 0.19 -0.40 -0.55 8.37 7.63 3d6bA1 LEU 382 HA 0.01 0.10 0.58 -0.75 4.35 4.28 3d6bA1 LEU 382 HB2 -0.00 0.18 0.00 -0.04 1.64 1.77 3d6bA1 LEU 382 HB3 0.00 -0.11 0.08 -0.04 1.64 1.57 3d6bA1 LEU 382 HG -0.00 0.06 0.01 -0.04 1.64 1.66 3d6bA1 LEU 382 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.91 3d6bA1 LEU 382 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3d6bA1 ILE 383 H 0.04 0.24 -0.34 -0.55 8.25 7.64 3d6bA1 ILE 383 HA 0.03 0.07 0.57 -0.75 4.18 4.09 3d6bA1 ILE 383 HB 0.10 0.10 0.25 -0.04 1.89 2.30 3d6bA1 ILE 383 HG12 0.07 -0.05 0.02 -0.04 1.49 1.49 3d6bA1 ILE 383 HG13 0.03 0.07 0.04 -0.04 1.21 1.31 3d6bA1 ILE 383 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 3d6bA1 ILE 383 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 3d6bA1 LEU 384 H 0.05 0.43 -0.14 -0.55 8.37 8.15 3d6bA1 LEU 384 HA 0.03 0.04 0.44 -0.75 4.35 4.11 3d6bA1 LEU 384 HB2 0.02 0.07 0.11 -0.04 1.64 1.81 3d6bA1 LEU 384 HB3 0.01 -0.00 0.01 -0.04 1.64 1.63 3d6bA1 LEU 384 HG 0.05 0.17 0.07 -0.04 1.64 1.89 3d6bA1 LEU 384 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3d6bA1 LEU 384 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 3d6bA1 GLY 385 H 0.02 0.43 -0.19 -0.55 8.43 8.14 3d6bA1 GLY 385 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 3d6bA1 GLY 385 HA3 0.01 0.09 0.31 -0.51 4.01 3.90 3d6bA1 ARG 386 H 0.01 0.45 -0.24 -0.55 8.46 8.12 3d6bA1 ARG 386 HA 0.00 0.10 0.42 -0.75 4.34 4.11 3d6bA1 ARG 386 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 3d6bA1 ARG 386 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 3d6bA1 ARG 386 HG2 -0.00 -0.06 -0.28 -0.04 1.67 1.28 3d6bA1 ARG 386 HG3 -0.00 -0.01 -0.73 -0.04 1.67 0.88 3d6bA1 ARG 386 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 3d6bA1 ARG 386 HD3 -0.00 0.02 -0.12 -0.04 3.22 3.08 3d6bA1 ALA 387 H 0.01 0.42 -0.29 -0.55 8.40 8.00 3d6bA1 ALA 387 HA 0.01 0.04 0.48 -0.75 4.34 4.11 3d6bA1 ALA 387 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 3d6bA1 GLN 388 H 0.01 0.44 -0.25 -0.55 8.47 8.12 3d6bA1 GLN 388 HA 0.00 0.03 0.57 -0.75 4.36 4.21 3d6bA1 GLN 388 HB2 0.00 0.13 0.20 -0.04 2.15 2.45 3d6bA1 GLN 388 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 3d6bA1 GLN 388 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 3d6bA1 GLN 388 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 3d6bA1 GLN 388 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3d6bA1 GLN 388 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 3d6bA1 THR 389 H 0.00 0.12 -0.32 -0.55 8.28 7.53 3d6bA1 THR 389 HA 0.00 0.20 0.75 -0.75 4.39 4.58 3d6bA1 THR 389 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 3d6bA1 THR 389 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 3d6bA1 GLY 390 H 0.00 0.78 0.15 -0.55 8.43 8.81 3d6bA1 GLY 390 HA2 -0.00 0.02 0.34 -0.51 4.01 3.85 3d6bA1 GLY 390 HA3 -0.00 0.07 0.54 -0.51 4.01 4.11 3d6bA1 ILE 391 H -0.00 0.09 -0.31 -0.55 8.25 7.47 3d6bA1 ILE 391 HA -0.00 0.14 0.86 -0.75 4.18 4.41 3d6bA1 ILE 391 HB -0.00 -0.04 -0.02 -0.04 1.89 1.79 3d6bA1 ILE 391 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 3d6bA1 ILE 391 HG13 -0.00 0.07 -0.37 -0.04 1.21 0.87 3d6bA1 ILE 391 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 3d6bA1 ILE 391 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 3d6bA1 GLN 392 H -0.00 0.17 0.12 -0.55 8.47 8.21 3d6bA1 GLN 392 HA -0.00 0.02 0.46 -0.75 4.36 4.08 3d6bA1 GLN 392 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 3d6bA1 GLN 392 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 3d6bA1 GLN 392 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 3d6bA1 GLN 392 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 3d6bA1 GLN 392 HE21 -0.01 0.06 -0.07 -0.04 6.97 6.91 3d6bA1 GLN 392 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 3d6bA1 ALA 393 H -0.00 0.11 0.09 -0.55 8.40 8.04 3d6bA1 ALA 393 HA -0.00 0.22 0.50 -0.75 4.34 4.30 3d6bA1 ALA 393 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37