============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 8 0.900 -30.758 -18.254 -64.678 -99.200 -91.000 TRP 12 1.040 -29.826 -14.517 -61.688 -99.200 -91.000 TRP6 12 1.020 -28.663 -15.469 -59.877 -99.200 -91.000 TYR 13 0.840 -26.220 -13.012 -67.901 -99.200 -91.000 TRP 27 1.040 -16.795 -4.819 -63.329 -99.200 -91.000 TRP6 27 1.020 -18.831 -5.871 -63.888 -99.200 -91.000 HIS 45 0.900 -22.971 -19.479 -57.856 -99.200 -91.000 TYR 48 0.840 -21.455 -11.334 -65.018 -99.200 -91.000 TYR 50 0.840 -26.000 -8.041 -55.773 -99.200 -91.000 HIS 57 0.900 -9.214 -8.367 -59.116 -99.200 -91.000 TYR 59 0.840 -14.108 -15.756 -66.111 -99.200 -91.000 PHE 71 1.000 -12.895 -30.079 -69.830 -99.200 -91.000 HIS 77 0.900 -27.050 -22.807 -57.050 -99.200 -91.000 HIS 78 0.900 -32.612 -23.608 -59.145 -99.200 -91.000 TYR 92 0.840 -24.543 -24.470 -72.150 -99.200 -91.000 TYR 97 0.840 -18.131 -14.955 -78.612 -99.200 -91.000 TYR 106 0.840 -21.064 -32.195 -73.065 -99.200 -91.000 TRP 110 1.040 -23.500 -40.595 -73.023 -99.200 -91.000 TRP6 110 1.020 -25.012 -39.900 -71.328 -99.200 -91.000 PHE 115 1.000 -19.534 -37.076 -66.482 -99.200 -91.000 HIS 127 0.900 -27.920 -19.436 -60.138 -99.200 -91.000 HIS 132 0.900 -18.351 -19.087 -63.752 -99.200 -91.000 TYR 135 0.840 -16.170 -11.722 -66.149 -99.200 -91.000 HIS 143 0.900 -6.614 -16.115 -80.112 -99.200 -91.000 PHE 147 1.000 -14.456 -19.848 -76.771 -99.200 -91.000 PHE 165 1.000 -18.179 -37.500 -61.467 -99.200 -91.000 PHE 169 1.000 -14.562 -33.604 -65.176 -99.200 -91.000 TYR 172 0.840 -10.881 -35.034 -70.622 -99.200 -91.000 PHE 180 1.000 -10.896 -29.300 -65.858 -99.200 -91.000 PHE 186 1.000 -14.496 -19.301 -51.324 -99.200 -91.000 HIS 188 0.900 -24.178 -18.358 -50.313 -99.200 -91.000 TRP 189 1.040 -22.573 -14.831 -40.736 -99.200 -91.000 TRP6 189 1.020 -23.958 -13.286 -39.623 -99.200 -91.000 PHE 193 1.000 -27.814 -16.460 -47.479 -99.200 -91.000 TYR 195 0.840 -22.110 -20.802 -41.509 -99.200 -91.000 TYR 197 0.840 -17.754 -20.210 -36.722 -99.200 -91.000 TYR 198 0.840 -19.186 -12.453 -33.985 -99.200 -91.000 TYR 206 0.840 -16.297 -5.572 -41.191 -99.200 -91.000 HIS 211 0.900 -9.439 -16.293 -38.981 -99.200 -91.000 PHE 228 1.000 -12.766 -26.982 -49.759 -99.200 -91.000 TYR 231 0.840 -12.992 -24.166 -44.529 -99.200 -91.000 TYR 235 0.840 -13.944 -23.629 -38.557 -99.200 -91.000 HIS 236 0.900 -20.724 -28.448 -40.326 -99.200 -91.000 HIS 243 0.900 -20.652 -31.227 -52.760 -99.200 -91.000 PHE 264 1.000 -6.806 -21.488 -56.953 -99.200 -91.000 PHE 266 1.000 -8.977 -18.871 -53.524 -99.200 -91.000 TYR 269 0.840 -13.153 -12.349 -48.809 -99.200 -91.000 TRP 278 1.040 -26.221 -11.233 -33.187 -99.200 -91.000 TRP6 278 1.020 -24.867 -13.188 -33.339 -99.200 -91.000 TYR 285 0.840 -20.078 -11.943 -54.097 -99.200 -91.000 HIS 293 0.900 4.256 -22.914 -61.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bd0A1 VAL 5 HA -0.01 -0.11 0.25 -0.75 4.13 3.51 3bd0A1 VAL 5 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 3bd0A1 VAL 5 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 3bd0A1 VAL 5 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 3bd0A1 VAL 6 H -0.01 0.07 0.14 -0.55 8.24 7.90 3bd0A1 VAL 6 HA -0.01 0.19 0.76 -0.75 4.13 4.32 3bd0A1 VAL 6 HB -0.01 -0.02 0.04 -0.04 2.12 2.08 3bd0A1 VAL 6 HG13 -0.02 0.02 0.01 -0.04 0.97 0.95 3bd0A1 VAL 6 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 3bd0A1 CYS 7 H -0.01 0.07 0.03 -0.55 8.50 8.05 3bd0A1 CYS 7 HA 0.02 0.30 1.09 -0.75 4.58 5.23 3bd0A1 CYS 7 HB2 -0.01 -0.04 0.04 -0.04 2.97 2.92 3bd0A1 CYS 7 HB3 -0.01 0.04 -0.20 -0.04 2.97 2.76 3bd0A1 ARG 8 H 0.01 0.82 0.38 -0.55 8.46 9.12 3bd0A1 ARG 8 HA -0.08 0.08 0.87 -0.75 4.34 4.45 3bd0A1 ARG 8 HB2 -0.22 -0.04 0.10 -0.04 1.90 1.70 3bd0A1 ARG 8 HB3 -0.41 -0.02 0.30 -0.04 1.80 1.62 3bd0A1 ARG 8 HG2 -0.29 0.20 -0.27 -0.04 1.67 1.27 3bd0A1 ARG 8 HG3 -0.22 -0.05 -0.01 -0.04 1.67 1.35 3bd0A1 ARG 8 HD2 -0.75 -0.07 -0.08 -0.04 3.22 2.28 3bd0A1 ARG 8 HD3 -1.31 -0.04 -0.04 -0.04 3.22 1.78 3bd0A1 GLU 9 H -0.07 0.14 0.09 -0.55 8.60 8.22 3bd0A1 GLU 9 HA -0.04 0.06 0.40 -0.75 4.29 3.96 3bd0A1 GLU 9 HB2 -0.06 0.00 0.07 -0.04 2.09 2.06 3bd0A1 GLU 9 HB3 -0.05 0.03 -0.07 -0.04 1.99 1.87 3bd0A1 GLU 9 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.25 3bd0A1 GLU 9 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 3bd0A1 ALA 10 H -0.02 0.14 0.03 -0.55 8.40 8.00 3bd0A1 ALA 10 HA 0.02 0.18 0.64 -0.75 4.34 4.43 3bd0A1 ALA 10 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 3bd0A1 SER 11 H -0.05 0.53 -0.04 -0.55 8.46 8.35 3bd0A1 SER 11 HA -0.11 0.03 0.10 -0.75 4.49 3.77 3bd0A1 SER 11 HB2 -0.25 -0.01 0.06 -0.04 3.95 3.72 3bd0A1 SER 11 HB3 -0.12 -0.09 0.04 -0.04 3.93 3.71 3bd0A1 HIS 12 H 0.08 0.02 -0.40 -0.55 8.41 7.57 3bd0A1 HIS 12 HA -0.01 0.26 0.96 -0.75 4.63 5.09 3bd0A1 HIS 12 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.21 3bd0A1 HIS 12 HB3 -0.16 -0.15 0.13 -0.04 3.20 2.98 3bd0A1 HIS 12 HD2 -0.34 -0.08 0.02 -0.04 6.97 6.53 3bd0A1 HIS 12 HE1 -0.07 0.27 -0.60 -0.04 7.75 7.31 3bd0A1 ALA 13 H -0.11 0.38 -0.12 -0.55 8.40 8.00 3bd0A1 ALA 13 HA -1.23 0.02 0.42 -0.75 4.34 2.79 3bd0A1 ALA 13 HB3 -0.17 0.02 0.07 -0.04 1.41 1.30 3bd0A1 GLY 14 H -0.32 0.52 0.08 -0.55 8.43 8.16 3bd0A1 GLY 14 HA2 -0.08 -0.17 0.43 -0.51 4.01 3.69 3bd0A1 GLY 14 HA3 -0.07 0.21 0.79 -0.51 4.01 4.42 3bd0A1 SER 15 H -0.01 0.32 -0.46 -0.55 8.46 7.77 3bd0A1 SER 15 HA 0.00 0.20 0.87 -0.75 4.49 4.81 3bd0A1 SER 15 HB2 0.06 -0.02 0.02 -0.04 3.95 3.97 3bd0A1 SER 15 HB3 0.07 0.01 -0.02 -0.04 3.93 3.95 3bd0A1 TRP 16 H 0.43 0.48 0.21 -0.55 7.97 8.54 3bd0A1 TRP 16 HA 0.05 0.05 0.53 -0.75 4.62 4.49 3bd0A1 TRP 16 HB2 0.16 0.08 0.08 -0.04 3.23 3.51 3bd0A1 TRP 16 HB3 0.08 -0.04 0.02 -0.04 3.23 3.25 3bd0A1 TRP 16 HD1 0.11 0.00 0.09 -0.04 7.22 7.38 3bd0A1 TRP 16 HE1 0.07 0.04 0.00 -0.04 10.20 10.27 3bd0A1 TRP 16 HE3 0.02 0.02 -0.15 -0.04 7.59 7.44 3bd0A1 TRP 16 HZ2 -0.26 0.03 0.00 -0.04 7.44 7.17 3bd0A1 TRP 16 HZ3 0.07 0.06 0.05 -0.04 7.13 7.26 3bd0A1 TRP 16 HH2 -0.33 -0.00 -0.00 -0.04 7.19 6.81 3bd0A1 TYR 17 H -0.12 0.27 -0.12 -0.55 8.29 7.77 3bd0A1 TYR 17 HA 0.05 0.06 0.50 -0.75 4.56 4.42 3bd0A1 TYR 17 HB2 -0.07 0.01 0.07 -0.04 3.06 3.03 3bd0A1 TYR 17 HB3 -0.49 0.03 -0.12 -0.04 2.98 2.36 3bd0A1 TYR 17 HD2 -0.01 0.03 -0.25 -0.04 7.15 6.88 3bd0A1 TYR 17 HE2 -0.01 -0.00 -0.16 -0.04 6.85 6.63 3bd0A1 THR 18 H 0.21 0.14 0.07 -0.55 8.28 8.15 3bd0A1 THR 18 HA -0.00 0.12 0.31 -0.75 4.39 4.07 3bd0A1 THR 18 HB 0.06 0.04 -0.05 -0.04 4.32 4.34 3bd0A1 THR 18 HG23 0.00 -0.06 0.05 -0.04 1.22 1.17 3bd0A1 ALA 19 H -0.04 0.18 0.22 -0.55 8.40 8.21 3bd0A1 ALA 19 HA -0.06 0.12 0.53 -0.75 4.34 4.17 3bd0A1 ALA 19 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 3bd0A1 SER 20 H -0.00 0.01 -0.06 -0.55 8.46 7.86 3bd0A1 SER 20 HA 0.01 0.15 0.60 -0.75 4.49 4.49 3bd0A1 SER 20 HB2 -0.00 0.10 0.09 -0.04 3.95 4.09 3bd0A1 SER 20 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 3bd0A1 GLY 21 H 0.02 0.27 0.22 -0.55 8.43 8.39 3bd0A1 GLY 21 HA2 0.04 -0.02 0.15 -0.51 4.01 3.67 3bd0A1 GLY 21 HA3 0.03 0.32 0.30 -0.51 4.01 4.15 3bd0A1 PRO 22 HA -0.00 0.11 0.48 -0.51 4.44 4.52 3bd0A1 PRO 22 HB2 -0.01 -0.05 0.00 -0.04 2.28 2.19 3bd0A1 PRO 22 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 3bd0A1 PRO 22 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 3bd0A1 PRO 22 HG3 0.00 0.11 0.07 -0.04 2.03 2.18 3bd0A1 PRO 22 HD2 0.01 -0.02 0.14 -0.04 3.68 3.77 3bd0A1 PRO 22 HD3 0.02 0.23 0.12 -0.04 3.65 3.98 3bd0A1 GLN 23 H -0.01 0.09 -0.38 -0.55 8.47 7.63 3bd0A1 GLN 23 HA -0.05 0.06 0.28 -0.75 4.36 3.90 3bd0A1 GLN 23 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 3bd0A1 GLN 23 HB3 -0.02 -0.02 -0.10 -0.04 2.02 1.83 3bd0A1 GLN 23 HG2 -0.04 0.04 0.02 -0.04 2.40 2.38 3bd0A1 GLN 23 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 3bd0A1 GLN 23 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3bd0A1 GLN 23 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3bd0A1 LEU 24 H 0.00 0.69 -0.03 -0.55 8.37 8.49 3bd0A1 LEU 24 HA -0.00 -0.07 0.42 -0.75 4.35 3.95 3bd0A1 LEU 24 HB2 0.09 0.03 -0.04 -0.04 1.64 1.68 3bd0A1 LEU 24 HB3 0.04 0.11 0.04 -0.04 1.64 1.80 3bd0A1 LEU 24 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 3bd0A1 LEU 24 HD13 0.27 -0.05 0.03 -0.04 0.93 1.14 3bd0A1 LEU 24 HD23 0.18 0.04 -0.07 -0.04 0.89 1.00 3bd0A1 ASN 25 H -0.01 0.80 -0.09 -0.55 8.53 8.68 3bd0A1 ASN 25 HA -0.04 0.00 0.38 -0.75 4.76 4.35 3bd0A1 ASN 25 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 3bd0A1 ASN 25 HB3 -0.01 0.11 0.12 -0.04 2.79 2.96 3bd0A1 ASN 25 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.89 3bd0A1 ASN 25 HD22 -0.02 0.02 -0.23 -0.04 7.74 7.46 3bd0A1 ALA 26 H -0.07 0.50 -0.16 -0.55 8.40 8.12 3bd0A1 ALA 26 HA -0.10 0.05 0.49 -0.75 4.34 4.03 3bd0A1 ALA 26 HB3 -0.09 0.02 0.09 -0.04 1.41 1.38 3bd0A1 GLN 27 H -0.21 0.55 -0.06 -0.55 8.47 8.21 3bd0A1 GLN 27 HA -0.63 0.01 0.44 -0.75 4.36 3.43 3bd0A1 GLN 27 HB2 -0.28 0.13 0.19 -0.04 2.15 2.14 3bd0A1 GLN 27 HB3 -0.45 0.03 0.12 -0.04 2.02 1.68 3bd0A1 GLN 27 HG2 -1.96 -0.02 -0.05 -0.04 2.40 0.33 3bd0A1 GLN 27 HG3 -0.67 0.01 0.04 -0.04 2.39 1.72 3bd0A1 GLN 27 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.92 3bd0A1 GLN 27 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.61 3bd0A1 LEU 28 H -0.25 0.63 -0.05 -0.55 8.37 8.15 3bd0A1 LEU 28 HA -0.00 -0.03 0.32 -0.75 4.35 3.89 3bd0A1 LEU 28 HB2 -0.14 0.13 0.06 -0.04 1.64 1.64 3bd0A1 LEU 28 HB3 -0.21 -0.00 0.01 -0.04 1.64 1.40 3bd0A1 LEU 28 HG -0.19 0.09 0.02 -0.04 1.64 1.51 3bd0A1 LEU 28 HD13 -0.23 -0.04 -0.16 -0.04 0.93 0.46 3bd0A1 LEU 28 HD23 -1.11 -0.03 -0.07 -0.04 0.89 -0.35 3bd0A1 GLU 29 H -0.14 0.41 -0.34 -0.55 8.60 7.98 3bd0A1 GLU 29 HA -0.01 0.06 0.55 -0.75 4.29 4.14 3bd0A1 GLU 29 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 3bd0A1 GLU 29 HB3 -0.08 0.08 0.14 -0.04 1.99 2.08 3bd0A1 GLU 29 HG2 -0.04 -0.04 -0.06 -0.04 2.34 2.17 3bd0A1 GLU 29 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.16 3bd0A1 GLY 30 H -0.24 0.51 -0.11 -0.55 8.43 8.04 3bd0A1 GLY 30 HA2 -0.09 0.02 0.46 -0.51 4.01 3.89 3bd0A1 GLY 30 HA3 -0.26 0.02 0.34 -0.51 4.01 3.59 3bd0A1 TRP 31 H -0.22 0.49 -0.07 -0.55 7.97 7.61 3bd0A1 TRP 31 HA -0.01 0.01 0.34 -0.75 4.62 4.20 3bd0A1 TRP 31 HB2 -0.00 0.07 0.07 -0.04 3.23 3.32 3bd0A1 TRP 31 HB3 0.05 -0.00 -0.05 -0.04 3.23 3.18 3bd0A1 TRP 31 HD1 0.00 0.05 -0.09 -0.04 7.22 7.14 3bd0A1 TRP 31 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 3bd0A1 TRP 31 HE3 -0.28 0.06 -0.15 -0.04 7.59 7.19 3bd0A1 TRP 31 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.33 3bd0A1 TRP 31 HZ3 -0.37 -0.05 -0.07 -0.04 7.13 6.59 3bd0A1 TRP 31 HH2 0.02 -0.10 -0.17 -0.04 7.19 6.90 3bd0A1 LEU 32 H 0.16 0.54 -0.18 -0.55 8.37 8.35 3bd0A1 LEU 32 HA 0.09 0.04 0.42 -0.75 4.35 4.14 3bd0A1 LEU 32 HB2 0.08 0.07 0.17 -0.04 1.64 1.93 3bd0A1 LEU 32 HB3 0.07 0.01 0.00 -0.04 1.64 1.68 3bd0A1 LEU 32 HG 0.29 -0.06 0.03 -0.04 1.64 1.86 3bd0A1 LEU 32 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.90 3bd0A1 LEU 32 HD23 0.11 0.01 -0.05 -0.04 0.89 0.91 3bd0A1 SER 33 H 0.04 0.42 -0.35 -0.55 8.46 8.03 3bd0A1 SER 33 HA 0.01 0.06 0.38 -0.75 4.49 4.18 3bd0A1 SER 33 HB2 0.00 -0.11 0.09 -0.04 3.95 3.90 3bd0A1 SER 33 HB3 -0.00 0.11 0.14 -0.04 3.93 4.14 3bd0A1 GLN 34 H 0.05 0.30 -0.33 -0.55 8.47 7.94 3bd0A1 GLN 34 HA 0.02 0.06 0.63 -0.75 4.36 4.31 3bd0A1 GLN 34 HB2 0.08 0.12 0.06 -0.04 2.15 2.36 3bd0A1 GLN 34 HB3 0.06 -0.09 0.11 -0.04 2.02 2.05 3bd0A1 GLN 34 HG2 0.06 -0.08 0.01 -0.04 2.40 2.34 3bd0A1 GLN 34 HG3 0.05 0.05 -0.03 -0.04 2.39 2.42 3bd0A1 GLN 34 HE21 0.11 -0.13 -0.14 -0.04 6.97 6.77 3bd0A1 GLN 34 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 3bd0A1 VAL 35 H -0.04 0.39 -0.44 -0.55 8.24 7.60 3bd0A1 VAL 35 HA -0.14 0.07 0.87 -0.75 4.13 4.17 3bd0A1 VAL 35 HB -0.13 0.13 0.03 -0.04 2.12 2.11 3bd0A1 VAL 35 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.59 3bd0A1 VAL 35 HG23 -0.73 -0.02 -0.27 -0.04 0.95 -0.11 3bd0A1 GLN 36 H -0.01 0.11 0.12 -0.55 8.47 8.14 3bd0A1 GLN 36 HA -0.01 0.14 0.80 -0.75 4.36 4.54 3bd0A1 GLN 36 HB2 0.02 -0.04 0.11 -0.04 2.15 2.19 3bd0A1 GLN 36 HB3 0.01 0.09 -0.07 -0.04 2.02 2.00 3bd0A1 GLN 36 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 3bd0A1 GLN 36 HG3 0.01 -0.04 0.00 -0.04 2.39 2.32 3bd0A1 GLN 36 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 3bd0A1 GLN 36 HE22 0.01 0.00 -0.12 -0.04 7.69 7.54 3bd0A1 SER 37 H -0.00 0.15 0.14 -0.55 8.46 8.20 3bd0A1 SER 37 HA -0.01 0.02 0.42 -0.75 4.49 4.17 3bd0A1 SER 37 HB2 -0.01 0.21 0.13 -0.04 3.95 4.24 3bd0A1 SER 37 HB3 -0.00 -0.03 0.19 -0.04 3.93 4.05 3bd0A1 THR 38 H -0.02 -0.06 0.26 -0.55 8.28 7.91 3bd0A1 THR 38 HA -0.01 0.19 0.87 -0.75 4.39 4.69 3bd0A1 THR 38 HB -0.01 -0.00 -0.07 -0.04 4.32 4.19 3bd0A1 THR 38 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 3bd0A1 LYS 39 H -0.03 -0.08 0.18 -0.55 8.42 7.93 3bd0A1 LYS 39 HA -0.04 0.30 0.84 -0.75 4.32 4.68 3bd0A1 LYS 39 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 3bd0A1 LYS 39 HB3 -0.12 0.04 0.07 -0.04 1.79 1.74 3bd0A1 LYS 39 HG2 -0.05 -0.10 -0.22 -0.04 1.46 1.05 3bd0A1 LYS 39 HG3 -0.12 -0.00 -0.04 -0.04 1.46 1.25 3bd0A1 LYS 39 HD2 -0.08 -0.00 -0.08 -0.04 1.69 1.49 3bd0A1 LYS 39 HD3 -0.03 0.20 -0.15 -0.04 1.68 1.66 3bd0A1 LYS 39 HE2 -0.02 -0.00 -0.13 -0.04 2.99 2.80 3bd0A1 LYS 39 HE3 -0.05 -0.04 -0.09 -0.04 2.99 2.78 3bd0A1 ARG 40 H -0.03 -0.04 -0.05 -0.55 8.46 7.79 3bd0A1 ARG 40 HA -0.04 0.13 0.58 -0.75 4.34 4.25 3bd0A1 ARG 40 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 3bd0A1 ARG 40 HB3 -0.02 0.00 0.02 -0.04 1.80 1.76 3bd0A1 ARG 40 HG2 -0.03 0.05 0.00 -0.04 1.67 1.66 3bd0A1 ARG 40 HG3 -0.02 -0.14 0.02 -0.04 1.67 1.50 3bd0A1 ARG 40 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3bd0A1 ARG 40 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.02 3bd0A1 PRO 41 HA -0.04 0.02 0.53 -0.51 4.44 4.45 3bd0A1 PRO 41 HB2 -0.02 0.15 0.10 -0.04 2.28 2.46 3bd0A1 PRO 41 HB3 -0.02 -0.08 0.14 -0.04 2.02 2.01 3bd0A1 PRO 41 HG2 -0.02 0.06 0.17 -0.04 2.03 2.21 3bd0A1 PRO 41 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 3bd0A1 PRO 41 HD2 -0.02 0.07 0.31 -0.04 3.68 4.00 3bd0A1 PRO 41 HD3 -0.01 0.11 0.33 -0.04 3.65 4.04 3bd0A1 ALA 42 H -0.06 0.57 0.28 -0.55 8.40 8.63 3bd0A1 ALA 42 HA -0.11 0.15 0.54 -0.75 4.34 4.17 3bd0A1 ALA 42 HB3 -0.11 -0.03 -0.06 -0.04 1.41 1.16 3bd0A1 ARG 43 H -0.09 0.56 0.50 -0.55 8.46 8.87 3bd0A1 ARG 43 HA 0.01 0.30 0.90 -0.75 4.34 4.80 3bd0A1 ARG 43 HB2 -0.04 0.03 0.14 -0.04 1.90 1.99 3bd0A1 ARG 43 HB3 -0.05 -0.11 0.01 -0.04 1.80 1.61 3bd0A1 ARG 43 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3bd0A1 ARG 43 HG3 0.03 -0.17 -0.07 -0.04 1.67 1.42 3bd0A1 ARG 43 HD2 0.06 0.24 0.03 -0.04 3.22 3.51 3bd0A1 ARG 43 HD3 0.06 0.19 0.17 -0.04 3.22 3.60 3bd0A1 ALA 44 H -0.07 0.25 0.32 -0.55 8.40 8.36 3bd0A1 ALA 44 HA 0.06 0.19 0.61 -0.75 4.34 4.45 3bd0A1 ALA 44 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 3bd0A1 ILE 45 H -0.00 0.67 0.43 -0.55 8.25 8.79 3bd0A1 ILE 45 HA -0.12 0.22 0.87 -0.75 4.18 4.39 3bd0A1 ILE 45 HB -0.20 0.02 0.09 -0.04 1.89 1.76 3bd0A1 ILE 45 HG12 -0.17 0.03 -0.11 -0.04 1.49 1.21 3bd0A1 ILE 45 HG13 -0.17 -0.12 -0.03 -0.04 1.21 0.84 3bd0A1 ILE 45 HG23 -0.21 0.01 -0.18 -0.04 0.93 0.51 3bd0A1 ILE 45 HD13 -0.74 -0.00 -0.21 -0.04 0.88 -0.11 3bd0A1 ILE 46 H 0.10 0.55 0.32 -0.55 8.25 8.67 3bd0A1 ILE 46 HA 0.13 0.36 1.00 -0.75 4.18 4.91 3bd0A1 ILE 46 HB 0.32 -0.10 0.07 -0.04 1.89 2.14 3bd0A1 ILE 46 HG12 0.09 0.04 -0.02 -0.04 1.49 1.55 3bd0A1 ILE 46 HG13 0.16 -0.02 -0.29 -0.04 1.21 1.02 3bd0A1 ILE 46 HG23 0.40 0.01 -0.18 -0.04 0.93 1.12 3bd0A1 ILE 46 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.48 3bd0A1 ALA 47 H 0.21 0.55 0.35 -0.55 8.40 8.96 3bd0A1 ALA 47 HA 0.16 0.18 0.94 -0.75 4.34 4.86 3bd0A1 ALA 47 HB3 0.17 -0.00 -0.05 -0.04 1.41 1.48 3bd0A1 PRO 48 HA 0.19 0.20 0.31 -0.51 4.44 4.64 3bd0A1 PRO 48 HB2 -0.03 -0.14 0.01 -0.04 2.28 2.09 3bd0A1 PRO 48 HB3 0.20 -0.03 0.18 -0.04 2.02 2.34 3bd0A1 PRO 48 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.02 3bd0A1 PRO 48 HG3 -0.02 -0.01 -0.00 -0.04 2.03 1.96 3bd0A1 PRO 48 HD2 0.09 0.07 0.20 -0.04 3.68 4.00 3bd0A1 PRO 48 HD3 0.12 0.30 0.10 -0.04 3.65 4.12 3bd0A1 HIS 49 H -0.09 -0.01 0.05 -0.55 8.41 7.81 3bd0A1 HIS 49 HA 0.09 0.29 0.74 -0.75 4.63 4.99 3bd0A1 HIS 49 HB2 0.15 -0.00 0.09 -0.04 3.26 3.45 3bd0A1 HIS 49 HB3 0.27 0.13 -0.15 -0.04 3.20 3.41 3bd0A1 HIS 49 HD2 0.24 0.08 -0.27 -0.04 6.97 6.97 3bd0A1 HIS 49 HE1 0.59 0.03 -0.04 -0.04 7.75 8.29 3bd0A1 ALA 50 H 0.06 -0.05 0.01 -0.55 8.40 7.87 3bd0A1 ALA 50 HA 0.43 0.09 0.56 -0.75 4.34 4.66 3bd0A1 ALA 50 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3bd0A1 GLY 51 H 0.14 0.08 0.14 -0.55 8.43 8.25 3bd0A1 GLY 51 HA2 0.32 0.17 0.51 -0.51 4.01 4.49 3bd0A1 GLY 51 HA3 0.09 0.06 0.42 -0.51 4.01 4.07 3bd0A1 TYR 52 H 0.18 0.46 0.28 -0.55 8.29 8.66 3bd0A1 TYR 52 HA -0.07 0.04 0.22 -0.75 4.56 3.99 3bd0A1 TYR 52 HB2 0.24 -0.00 0.19 -0.04 3.06 3.44 3bd0A1 TYR 52 HB3 0.36 0.01 0.03 -0.04 2.98 3.34 3bd0A1 TYR 52 HD2 0.11 -0.05 -0.06 -0.04 7.15 7.10 3bd0A1 TYR 52 HE2 -0.09 0.05 -0.05 -0.04 6.85 6.72 3bd0A1 THR 53 H 0.05 0.16 -0.29 -0.55 8.28 7.65 3bd0A1 THR 53 HA 0.09 0.09 0.38 -0.75 4.39 4.20 3bd0A1 THR 53 HB -0.15 -0.01 0.06 -0.04 4.32 4.18 3bd0A1 THR 53 HG23 -0.93 0.00 -0.16 -0.04 1.22 0.09 3bd0A1 TYR 54 H -0.05 0.39 -0.32 -0.55 8.29 7.76 3bd0A1 TYR 54 HA -0.03 0.24 0.84 -0.75 4.56 4.86 3bd0A1 TYR 54 HB2 -0.14 0.01 0.02 -0.04 3.06 2.91 3bd0A1 TYR 54 HB3 0.07 -0.02 -0.00 -0.04 2.98 2.99 3bd0A1 TYR 54 HD2 -0.01 0.03 0.05 -0.04 7.15 7.18 3bd0A1 TYR 54 HE2 -0.07 0.02 0.01 -0.04 6.85 6.76 3bd0A1 CYS 55 H -0.15 0.35 -0.04 -0.55 8.50 8.12 3bd0A1 CYS 55 HA -0.48 0.24 0.88 -0.75 4.58 4.48 3bd0A1 CYS 55 HB2 -0.64 -0.03 0.04 -0.04 2.97 2.31 3bd0A1 CYS 55 HB3 -1.47 -0.04 -0.17 -0.04 2.97 1.25 3bd0A1 GLY 56 H -0.50 0.45 -0.13 -0.55 8.43 7.70 3bd0A1 GLY 56 HA2 -0.66 0.04 0.19 -0.51 4.01 3.06 3bd0A1 GLY 56 HA3 -1.96 0.17 0.31 -0.51 4.01 2.02 3bd0A1 SER 57 H -0.81 0.14 -0.25 -0.55 8.46 7.00 3bd0A1 SER 57 HA -0.64 0.12 0.28 -0.75 4.49 3.50 3bd0A1 SER 57 HB2 -0.09 0.04 -0.19 -0.04 3.95 3.67 3bd0A1 SER 57 HB3 -0.06 0.08 0.02 -0.04 3.93 3.92 3bd0A1 CYS 58 H -0.25 0.07 -0.41 -0.55 8.50 7.36 3bd0A1 CYS 58 HA 0.04 0.13 0.50 -0.75 4.58 4.50 3bd0A1 CYS 58 HB2 -0.05 -0.02 -0.06 -0.04 2.97 2.80 3bd0A1 CYS 58 HB3 -0.11 0.11 0.03 -0.04 2.97 2.96 3bd0A1 ALA 59 H -0.13 0.50 -0.07 -0.55 8.40 8.15 3bd0A1 ALA 59 HA -0.00 0.02 0.32 -0.75 4.34 3.92 3bd0A1 ALA 59 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 3bd0A1 ALA 60 H -0.06 0.31 -0.48 -0.55 8.40 7.62 3bd0A1 ALA 60 HA -0.09 -0.02 0.31 -0.75 4.34 3.80 3bd0A1 ALA 60 HB3 0.16 0.08 -0.16 -0.04 1.41 1.44 3bd0A1 HIS 61 H 0.14 0.42 -0.36 -0.55 8.41 8.07 3bd0A1 HIS 61 HA -0.00 0.09 0.47 -0.75 4.63 4.44 3bd0A1 HIS 61 HB2 -0.01 0.12 0.06 -0.04 3.26 3.40 3bd0A1 HIS 61 HB3 -0.01 -0.05 -0.10 -0.04 3.20 3.00 3bd0A1 HIS 61 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 3bd0A1 HIS 61 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.64 3bd0A1 ALA 62 H 0.00 0.32 -0.25 -0.55 8.40 7.93 3bd0A1 ALA 62 HA -0.09 0.07 0.48 -0.75 4.34 4.04 3bd0A1 ALA 62 HB3 -0.16 -0.01 0.10 -0.04 1.41 1.30 3bd0A1 TYR 63 H -0.06 0.47 0.04 -0.55 8.29 8.19 3bd0A1 TYR 63 HA -0.09 0.04 0.26 -0.75 4.56 4.01 3bd0A1 TYR 63 HB2 -0.38 -0.00 0.02 -0.04 3.06 2.67 3bd0A1 TYR 63 HB3 -0.08 0.04 -0.01 -0.04 2.98 2.89 3bd0A1 TYR 63 HD2 -0.39 0.08 -0.15 -0.04 7.15 6.65 3bd0A1 TYR 63 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.67 3bd0A1 LYS 64 H 0.01 0.45 -0.41 -0.55 8.42 7.92 3bd0A1 LYS 64 HA 0.04 0.07 0.43 -0.75 4.32 4.10 3bd0A1 LYS 64 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 3bd0A1 LYS 64 HB3 -0.03 0.03 -0.09 -0.04 1.79 1.67 3bd0A1 LYS 64 HG2 -0.02 0.07 -0.31 -0.04 1.46 1.16 3bd0A1 LYS 64 HG3 -0.01 -0.15 -0.10 -0.04 1.46 1.17 3bd0A1 LYS 64 HD2 0.02 -0.02 0.13 -0.04 1.69 1.78 3bd0A1 LYS 64 HD3 0.02 0.08 0.08 -0.04 1.68 1.82 3bd0A1 LYS 64 HE2 -0.00 -0.20 0.09 -0.04 2.99 2.84 3bd0A1 LYS 64 HE3 0.01 -0.07 0.07 -0.04 2.99 2.95 3bd0A1 GLN 65 H -0.05 0.43 -0.55 -0.55 8.47 7.76 3bd0A1 GLN 65 HA -0.04 -0.02 0.53 -0.75 4.36 4.08 3bd0A1 GLN 65 HB2 -0.11 0.11 -0.01 -0.04 2.15 2.09 3bd0A1 GLN 65 HB3 -0.08 -0.16 -0.04 -0.04 2.02 1.70 3bd0A1 GLN 65 HG2 -0.06 0.27 0.05 -0.04 2.40 2.61 3bd0A1 GLN 65 HG3 -0.10 -0.06 0.04 -0.04 2.39 2.24 3bd0A1 GLN 65 HE21 -0.00 0.13 -0.03 -0.04 6.97 7.03 3bd0A1 GLN 65 HE22 -0.01 0.52 0.06 -0.04 7.69 8.23 3bd0A1 VAL 66 H -0.02 0.39 -0.33 -0.55 8.24 7.73 3bd0A1 VAL 66 HA -0.04 0.07 0.60 -0.75 4.13 4.00 3bd0A1 VAL 66 HB 0.04 0.22 0.12 -0.04 2.12 2.45 3bd0A1 VAL 66 HG13 -0.02 -0.02 -0.34 -0.04 0.97 0.56 3bd0A1 VAL 66 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 3bd0A1 ASP 67 H -0.04 0.21 0.13 -0.55 8.40 8.16 3bd0A1 ASP 67 HA -0.03 0.29 0.97 -0.75 4.63 5.11 3bd0A1 ASP 67 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 3bd0A1 ASP 67 HB3 -0.04 0.01 0.20 -0.04 2.70 2.83 3bd0A1 PRO 68 HA -0.12 0.11 0.24 -0.51 4.44 4.15 3bd0A1 PRO 68 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.13 3bd0A1 PRO 68 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 3bd0A1 PRO 68 HG2 0.03 -0.06 0.10 -0.04 2.03 2.06 3bd0A1 PRO 68 HG3 0.00 0.42 0.17 -0.04 2.03 2.58 3bd0A1 PRO 68 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.83 3bd0A1 PRO 68 HD3 -0.02 0.52 0.28 -0.04 3.65 4.40 3bd0A1 SER 69 H -0.15 0.04 -0.34 -0.55 8.46 7.47 3bd0A1 SER 69 HA -0.67 0.18 0.47 -0.75 4.49 3.71 3bd0A1 SER 69 HB2 -0.05 0.02 0.04 -0.04 3.95 3.91 3bd0A1 SER 69 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 3bd0A1 ILE 70 H -0.10 0.33 -0.26 -0.55 8.25 7.67 3bd0A1 ILE 70 HA -0.03 0.10 0.76 -0.75 4.18 4.26 3bd0A1 ILE 70 HB -0.03 0.03 0.13 -0.04 1.89 1.98 3bd0A1 ILE 70 HG12 -0.02 0.03 -0.22 -0.04 1.49 1.24 3bd0A1 ILE 70 HG13 -0.04 -0.14 -0.12 -0.04 1.21 0.87 3bd0A1 ILE 70 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.87 3bd0A1 ILE 70 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.82 3bd0A1 THR 71 H -0.06 0.26 0.08 -0.55 8.28 8.00 3bd0A1 THR 71 HA 0.02 0.13 0.34 -0.75 4.39 4.12 3bd0A1 THR 71 HB -0.06 -0.02 -0.06 -0.04 4.32 4.13 3bd0A1 THR 71 HG23 0.00 -0.01 -0.37 -0.04 1.22 0.80 3bd0A1 ARG 72 H 0.06 0.54 0.37 -0.55 8.46 8.88 3bd0A1 ARG 72 HA 0.11 0.26 0.94 -0.75 4.34 4.89 3bd0A1 ARG 72 HB2 0.06 0.07 0.09 -0.04 1.90 2.08 3bd0A1 ARG 72 HB3 0.08 -0.09 0.07 -0.04 1.80 1.81 3bd0A1 ARG 72 HG2 0.06 -0.17 0.04 -0.04 1.67 1.56 3bd0A1 ARG 72 HG3 0.09 0.28 0.27 -0.04 1.67 2.27 3bd0A1 ARG 72 HD2 0.06 0.10 -0.01 -0.04 3.22 3.33 3bd0A1 ARG 72 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 3bd0A1 ARG 73 H 0.09 0.53 0.37 -0.55 8.46 8.90 3bd0A1 ARG 73 HA 0.03 0.15 0.91 -0.75 4.34 4.67 3bd0A1 ARG 73 HB2 0.14 0.04 0.09 -0.04 1.90 2.12 3bd0A1 ARG 73 HB3 -0.10 -0.07 -0.09 -0.04 1.80 1.50 3bd0A1 ARG 73 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.49 3bd0A1 ARG 73 HG3 0.06 0.04 -0.30 -0.04 1.67 1.43 3bd0A1 ARG 73 HD2 0.11 -0.04 -0.07 -0.04 3.22 3.18 3bd0A1 ARG 73 HD3 0.06 -0.08 -0.05 -0.04 3.22 3.11 3bd0A1 ILE 74 H 0.00 0.59 0.22 -0.55 8.25 8.51 3bd0A1 ILE 74 HA 0.04 0.31 1.10 -0.75 4.18 4.88 3bd0A1 ILE 74 HB 0.08 -0.05 0.09 -0.04 1.89 1.97 3bd0A1 ILE 74 HG12 0.01 0.02 -0.18 -0.04 1.49 1.30 3bd0A1 ILE 74 HG13 0.05 -0.04 -0.58 -0.04 1.21 0.59 3bd0A1 ILE 74 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.70 3bd0A1 ILE 74 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.62 3bd0A1 PHE 75 H 0.07 0.74 0.34 -0.55 8.34 8.94 3bd0A1 PHE 75 HA -0.25 0.09 0.92 -0.75 4.62 4.62 3bd0A1 PHE 75 HB2 -1.21 0.04 0.18 -0.04 3.15 2.11 3bd0A1 PHE 75 HB3 -0.67 -0.01 -0.01 -0.04 3.06 2.34 3bd0A1 PHE 75 HD2 -0.39 0.04 -0.08 -0.04 7.28 6.82 3bd0A1 PHE 75 HE2 -0.15 0.01 -0.09 -0.04 7.38 7.11 3bd0A1 PHE 75 HZ -0.57 -0.03 -0.07 -0.04 7.32 6.61 3bd0A1 ILE 76 H -0.08 0.47 0.14 -0.55 8.25 8.23 3bd0A1 ILE 76 HA -0.06 0.29 1.13 -0.75 4.18 4.79 3bd0A1 ILE 76 HB -0.01 -0.13 0.11 -0.04 1.89 1.82 3bd0A1 ILE 76 HG12 0.02 0.07 -0.23 -0.04 1.49 1.31 3bd0A1 ILE 76 HG13 -0.04 -0.03 -0.39 -0.04 1.21 0.71 3bd0A1 ILE 76 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 3bd0A1 ILE 76 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 3bd0A1 LEU 77 H -0.04 0.76 0.28 -0.55 8.37 8.83 3bd0A1 LEU 77 HA 0.00 0.37 1.14 -0.75 4.35 5.11 3bd0A1 LEU 77 HB2 -0.00 -0.07 0.24 -0.04 1.64 1.76 3bd0A1 LEU 77 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 3bd0A1 LEU 77 HG 0.03 0.06 -0.09 -0.04 1.64 1.59 3bd0A1 LEU 77 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.64 3bd0A1 LEU 77 HD23 -0.13 -0.03 -0.34 -0.04 0.89 0.34 3bd0A1 GLY 78 H 0.02 0.49 0.34 -0.55 8.43 8.73 3bd0A1 GLY 78 HA2 0.02 0.23 0.97 -0.51 4.01 4.71 3bd0A1 GLY 78 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.58 3bd0A1 PRO 79 HA -0.02 0.34 0.76 -0.51 4.44 5.02 3bd0A1 PRO 79 HB2 -0.17 0.10 -0.02 -0.04 2.28 2.15 3bd0A1 PRO 79 HB3 -0.00 0.02 0.17 -0.04 2.02 2.17 3bd0A1 PRO 79 HG2 -0.11 -0.09 -0.02 -0.04 2.03 1.77 3bd0A1 PRO 79 HG3 0.04 -0.01 -0.12 -0.04 2.03 1.90 3bd0A1 PRO 79 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 3bd0A1 PRO 79 HD3 0.05 0.38 0.32 -0.04 3.65 4.36 3bd0A1 SER 80 H -0.05 0.44 0.28 -0.55 8.46 8.57 3bd0A1 SER 80 HA -0.00 0.01 0.90 -0.75 4.49 4.64 3bd0A1 SER 80 HB2 0.02 -0.17 -0.01 -0.04 3.95 3.75 3bd0A1 SER 80 HB3 0.01 -0.00 -0.03 -0.04 3.93 3.87 3bd0A1 HIS 81 H 0.01 0.01 0.18 -0.55 8.41 8.07 3bd0A1 HIS 81 HA -0.11 0.23 0.76 -0.75 4.63 4.76 3bd0A1 HIS 81 HB2 -0.78 -0.07 0.10 -0.04 3.26 2.48 3bd0A1 HIS 81 HB3 -0.24 0.06 0.04 -0.04 3.20 3.01 3bd0A1 HIS 81 HD2 0.12 0.04 -0.00 -0.04 6.97 7.08 3bd0A1 HIS 81 HE1 -0.61 0.02 -0.04 -0.04 7.75 7.06 3bd0A1 HIS 82 H -0.01 -0.13 0.07 -0.55 8.41 7.80 3bd0A1 HIS 82 HA 0.10 0.22 0.39 -0.75 4.63 4.58 3bd0A1 HIS 82 HB2 0.07 -0.05 0.09 -0.04 3.26 3.32 3bd0A1 HIS 82 HB3 0.07 0.05 -0.01 -0.04 3.20 3.26 3bd0A1 HIS 82 HD2 0.07 -0.04 -0.20 -0.04 6.97 6.76 3bd0A1 HIS 82 HE1 0.16 0.02 -0.04 -0.04 7.75 7.86 3bd0A1 VAL 83 H 0.11 -0.06 0.01 -0.55 8.24 7.75 3bd0A1 VAL 83 HA 0.08 0.22 0.60 -0.75 4.13 4.28 3bd0A1 VAL 83 HB 0.05 0.17 -0.03 -0.04 2.12 2.28 3bd0A1 VAL 83 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.94 3bd0A1 VAL 83 HG23 0.06 -0.04 -0.14 -0.04 0.95 0.78 3bd0A1 PRO 84 HA 0.01 0.10 0.59 -0.51 4.44 4.62 3bd0A1 PRO 84 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 3bd0A1 PRO 84 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 3bd0A1 PRO 84 HG2 0.03 -0.01 0.15 -0.04 2.03 2.15 3bd0A1 PRO 84 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 3bd0A1 PRO 84 HD2 0.04 0.02 0.23 -0.04 3.68 3.93 3bd0A1 PRO 84 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 3bd0A1 LEU 85 H -0.01 0.24 0.08 -0.55 8.37 8.13 3bd0A1 LEU 85 HA 0.01 0.10 0.66 -0.75 4.35 4.37 3bd0A1 LEU 85 HB2 0.02 0.08 -0.39 -0.04 1.64 1.31 3bd0A1 LEU 85 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.59 3bd0A1 LEU 85 HG -0.01 -0.04 -0.34 -0.04 1.64 1.21 3bd0A1 LEU 85 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.74 3bd0A1 LEU 85 HD23 0.02 -0.01 -0.29 -0.04 0.89 0.56 3bd0A1 SER 86 H -0.00 0.18 0.04 -0.55 8.46 8.14 3bd0A1 SER 86 HA -0.05 0.24 0.74 -0.75 4.49 4.67 3bd0A1 SER 86 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 3bd0A1 SER 86 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 3bd0A1 ARG 87 H -0.01 -0.02 -0.24 -0.55 8.46 7.64 3bd0A1 ARG 87 HA -0.01 0.16 0.45 -0.75 4.34 4.18 3bd0A1 ARG 87 HB2 0.15 0.04 0.29 -0.04 1.90 2.34 3bd0A1 ARG 87 HB3 0.10 0.06 0.07 -0.04 1.80 2.00 3bd0A1 ARG 87 HG2 0.03 -0.15 -0.03 -0.04 1.67 1.48 3bd0A1 ARG 87 HG3 0.05 0.15 0.01 -0.04 1.67 1.84 3bd0A1 ARG 87 HD2 0.02 0.06 -0.11 -0.04 3.22 3.15 3bd0A1 ARG 87 HD3 0.02 -0.14 -0.17 -0.04 3.22 2.88 3bd0A1 CYS 88 H -0.06 0.36 0.24 -0.55 8.50 8.49 3bd0A1 CYS 88 HA -0.05 0.31 1.08 -0.75 4.58 5.17 3bd0A1 CYS 88 HB2 -0.34 0.01 0.04 -0.04 2.97 2.64 3bd0A1 CYS 88 HB3 0.16 0.08 -0.01 -0.04 2.97 3.15 3bd0A1 ALA 89 H 0.13 0.54 0.30 -0.55 8.40 8.82 3bd0A1 ALA 89 HA 0.29 0.34 1.11 -0.75 4.34 5.33 3bd0A1 ALA 89 HB3 0.13 -0.04 -0.12 -0.04 1.41 1.34 3bd0A1 LEU 90 H 0.18 0.55 0.34 -0.55 8.37 8.89 3bd0A1 LEU 90 HA 0.10 0.23 1.00 -0.75 4.35 4.93 3bd0A1 LEU 90 HB2 -0.27 0.05 0.06 -0.04 1.64 1.43 3bd0A1 LEU 90 HB3 -0.77 0.04 0.17 -0.04 1.64 1.05 3bd0A1 LEU 90 HG -0.06 -0.08 -0.15 -0.04 1.64 1.30 3bd0A1 LEU 90 HD13 -0.57 0.00 -0.07 -0.04 0.93 0.25 3bd0A1 LEU 90 HD23 -0.41 0.02 -0.08 -0.04 0.89 0.37 3bd0A1 SER 91 H 0.36 0.22 0.17 -0.55 8.46 8.66 3bd0A1 SER 91 HA 0.14 0.03 0.49 -0.75 4.49 4.40 3bd0A1 SER 91 HB2 0.29 0.00 0.08 -0.04 3.95 4.28 3bd0A1 SER 91 HB3 0.18 0.13 0.09 -0.04 3.93 4.28 3bd0A1 SER 92 H 0.06 0.10 0.14 -0.55 8.46 8.22 3bd0A1 SER 92 HA -0.05 0.22 0.80 -0.75 4.49 4.70 3bd0A1 SER 92 HB2 -0.05 -0.00 0.15 -0.04 3.95 4.01 3bd0A1 SER 92 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 3bd0A1 VAL 93 H 0.08 -0.05 -0.14 -0.55 8.24 7.58 3bd0A1 VAL 93 HA 0.00 0.34 0.94 -0.75 4.13 4.66 3bd0A1 VAL 93 HB 0.03 0.08 -0.22 -0.04 2.12 1.97 3bd0A1 VAL 93 HG13 0.02 0.03 -0.28 -0.04 0.97 0.69 3bd0A1 VAL 93 HG23 0.14 -0.05 -0.17 -0.04 0.95 0.84 3bd0A1 ASP 94 H -0.00 0.41 0.33 -0.55 8.40 8.58 3bd0A1 ASP 94 HA -0.09 0.19 0.88 -0.75 4.63 4.85 3bd0A1 ASP 94 HB2 -0.03 0.01 0.16 -0.04 2.71 2.82 3bd0A1 ASP 94 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.72 3bd0A1 ILE 95 H 0.03 0.38 0.31 -0.55 8.25 8.42 3bd0A1 ILE 95 HA -0.01 0.34 1.10 -0.75 4.18 4.84 3bd0A1 ILE 95 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 3bd0A1 ILE 95 HG12 -0.03 0.06 -0.17 -0.04 1.49 1.31 3bd0A1 ILE 95 HG13 -0.04 0.08 -0.57 -0.04 1.21 0.64 3bd0A1 ILE 95 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 3bd0A1 ILE 95 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 3bd0A1 TYR 96 H 0.12 0.74 0.30 -0.55 8.29 8.89 3bd0A1 TYR 96 HA -0.02 0.08 0.93 -0.75 4.56 4.79 3bd0A1 TYR 96 HB2 -0.05 0.04 0.12 -0.04 3.06 3.13 3bd0A1 TYR 96 HB3 -0.02 0.06 -0.04 -0.04 2.98 2.94 3bd0A1 TYR 96 HD2 -0.03 -0.01 -0.37 -0.04 7.15 6.70 3bd0A1 TYR 96 HE2 -0.01 -0.06 -0.12 -0.04 6.85 6.62 3bd0A1 ARG 97 H -0.01 0.62 0.18 -0.55 8.46 8.70 3bd0A1 ARG 97 HA 0.03 0.02 0.53 -0.75 4.34 4.17 3bd0A1 ARG 97 HB2 -0.00 -0.14 0.05 -0.04 1.90 1.77 3bd0A1 ARG 97 HB3 0.02 0.03 0.01 -0.04 1.80 1.81 3bd0A1 ARG 97 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.43 3bd0A1 ARG 97 HG3 -0.01 0.24 -0.19 -0.04 1.67 1.66 3bd0A1 ARG 97 HD2 -0.00 -0.04 -0.15 -0.04 3.22 2.98 3bd0A1 ARG 97 HD3 -0.01 -0.06 -0.11 -0.04 3.22 3.00 3bd0A1 THR 98 H 0.02 0.26 -0.00 -0.55 8.28 8.01 3bd0A1 THR 98 HA 0.07 0.12 0.44 -0.75 4.39 4.27 3bd0A1 THR 98 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 3bd0A1 THR 98 HG23 -0.02 0.07 -0.27 -0.04 1.22 0.96 3bd0A1 PRO 99 HA 0.04 0.10 0.53 -0.51 4.44 4.60 3bd0A1 PRO 99 HB2 0.08 -0.02 -0.10 -0.04 2.28 2.20 3bd0A1 PRO 99 HB3 0.05 0.21 0.09 -0.04 2.02 2.33 3bd0A1 PRO 99 HG2 0.20 0.12 0.04 -0.04 2.03 2.35 3bd0A1 PRO 99 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 3bd0A1 PRO 99 HD2 0.16 0.09 0.15 -0.04 3.68 4.04 3bd0A1 PRO 99 HD3 0.17 0.10 0.12 -0.04 3.65 4.01 3bd0A1 LEU 100 H 0.00 0.02 -0.33 -0.55 8.37 7.52 3bd0A1 LEU 100 HA 0.08 0.06 0.53 -0.75 4.35 4.26 3bd0A1 LEU 100 HB2 -0.13 -0.03 0.09 -0.04 1.64 1.53 3bd0A1 LEU 100 HB3 0.11 0.09 -0.06 -0.04 1.64 1.73 3bd0A1 LEU 100 HG 0.01 -0.09 -0.04 -0.04 1.64 1.47 3bd0A1 LEU 100 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 3bd0A1 LEU 100 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.74 3bd0A1 TYR 101 H -0.24 0.24 0.07 -0.55 8.29 7.81 3bd0A1 TYR 101 HA 0.03 0.09 0.26 -0.75 4.56 4.19 3bd0A1 TYR 101 HB2 0.03 -0.01 0.12 -0.04 3.06 3.16 3bd0A1 TYR 101 HB3 0.03 0.12 0.08 -0.04 2.98 3.17 3bd0A1 TYR 101 HD2 0.05 0.11 -0.28 -0.04 7.15 6.98 3bd0A1 TYR 101 HE2 0.17 0.07 -0.08 -0.04 6.85 6.97 3bd0A1 ASP 102 H 0.16 0.12 0.13 -0.55 8.40 8.26 3bd0A1 ASP 102 HA 0.02 0.08 0.61 -0.75 4.63 4.58 3bd0A1 ASP 102 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 3bd0A1 ASP 102 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 3bd0A1 LEU 103 H 0.03 0.69 0.33 -0.55 8.37 8.87 3bd0A1 LEU 103 HA -0.10 0.25 0.87 -0.75 4.35 4.61 3bd0A1 LEU 103 HB2 0.00 -0.09 0.07 -0.04 1.64 1.57 3bd0A1 LEU 103 HB3 -0.08 0.06 -0.05 -0.04 1.64 1.52 3bd0A1 LEU 103 HG -0.02 -0.00 -0.08 -0.04 1.64 1.50 3bd0A1 LEU 103 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 3bd0A1 LEU 103 HD23 0.02 0.04 -0.27 -0.04 0.89 0.64 3bd0A1 ARG 104 H -0.27 0.30 0.21 -0.55 8.46 8.16 3bd0A1 ARG 104 HA -0.14 0.16 0.81 -0.75 4.34 4.42 3bd0A1 ARG 104 HB2 -0.15 0.02 0.10 -0.04 1.90 1.82 3bd0A1 ARG 104 HB3 -0.21 0.03 0.13 -0.04 1.80 1.71 3bd0A1 ARG 104 HG2 -0.14 0.15 -0.01 -0.04 1.67 1.63 3bd0A1 ARG 104 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.52 3bd0A1 ARG 104 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 3bd0A1 ARG 104 HD3 -0.12 0.00 -0.06 -0.04 3.22 3.00 3bd0A1 ILE 105 H -0.22 0.63 0.36 -0.55 8.25 8.47 3bd0A1 ILE 105 HA -0.42 0.29 0.93 -0.75 4.18 4.23 3bd0A1 ILE 105 HB -0.35 0.07 0.20 -0.04 1.89 1.77 3bd0A1 ILE 105 HG12 -0.68 0.03 -0.01 -0.04 1.49 0.78 3bd0A1 ILE 105 HG13 -0.48 -0.07 -0.14 -0.04 1.21 0.48 3bd0A1 ILE 105 HG23 -1.03 -0.01 -0.14 -0.04 0.93 -0.29 3bd0A1 ILE 105 HD13 -0.44 -0.00 -0.16 -0.04 0.88 0.24 3bd0A1 ASP 106 H -0.34 0.44 0.25 -0.55 8.40 8.20 3bd0A1 ASP 106 HA -0.15 0.06 0.48 -0.75 4.63 4.27 3bd0A1 ASP 106 HB2 -0.20 0.08 0.07 -0.04 2.71 2.62 3bd0A1 ASP 106 HB3 -0.23 -0.03 0.13 -0.04 2.70 2.53 3bd0A1 GLN 107 H -0.09 0.24 0.28 -0.55 8.47 8.35 3bd0A1 GLN 107 HA -0.03 0.12 0.31 -0.75 4.36 4.00 3bd0A1 GLN 107 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 3bd0A1 GLN 107 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 3bd0A1 GLN 107 HG2 -0.08 0.11 0.15 -0.04 2.40 2.54 3bd0A1 GLN 107 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 3bd0A1 GLN 107 HE21 -0.10 0.04 0.01 -0.04 6.97 6.87 3bd0A1 GLN 107 HE22 -0.12 0.10 0.11 -0.04 7.69 7.75 3bd0A1 LYS 108 H -0.01 0.11 -0.13 -0.55 8.42 7.83 3bd0A1 LYS 108 HA 0.05 0.10 0.36 -0.75 4.32 4.07 3bd0A1 LYS 108 HB2 0.02 0.02 0.09 -0.04 1.87 1.97 3bd0A1 LYS 108 HB3 0.05 0.00 0.05 -0.04 1.79 1.85 3bd0A1 LYS 108 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.45 3bd0A1 LYS 108 HG3 0.04 0.02 0.01 -0.04 1.46 1.50 3bd0A1 LYS 108 HD2 0.06 0.03 -0.02 -0.04 1.69 1.71 3bd0A1 LYS 108 HD3 0.09 0.00 -0.10 -0.04 1.68 1.64 3bd0A1 LYS 108 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 3bd0A1 LYS 108 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 3bd0A1 ILE 109 H 0.02 0.13 -0.13 -0.55 8.25 7.72 3bd0A1 ILE 109 HA 0.13 0.06 0.44 -0.75 4.18 4.06 3bd0A1 ILE 109 HB -0.09 0.02 0.06 -0.04 1.89 1.84 3bd0A1 ILE 109 HG12 0.16 0.05 -0.01 -0.04 1.49 1.65 3bd0A1 ILE 109 HG13 0.19 -0.06 -0.04 -0.04 1.21 1.27 3bd0A1 ILE 109 HG23 -0.20 0.02 -0.16 -0.04 0.93 0.54 3bd0A1 ILE 109 HD13 0.10 0.02 -0.04 -0.04 0.88 0.91 3bd0A1 TYR 110 H 0.11 0.46 -0.26 -0.55 8.29 8.06 3bd0A1 TYR 110 HA -0.09 -0.01 0.39 -0.75 4.56 4.10 3bd0A1 TYR 110 HB2 -0.11 0.26 0.08 -0.04 3.06 3.25 3bd0A1 TYR 110 HB3 -0.09 0.02 -0.05 -0.04 2.98 2.82 3bd0A1 TYR 110 HD2 -0.16 -0.02 -0.04 -0.04 7.15 6.90 3bd0A1 TYR 110 HE2 -0.13 0.15 0.03 -0.04 6.85 6.86 3bd0A1 GLY 111 H 0.10 0.40 -0.36 -0.55 8.43 8.02 3bd0A1 GLY 111 HA2 0.12 0.03 0.56 -0.51 4.01 4.21 3bd0A1 GLY 111 HA3 0.09 0.05 0.31 -0.51 4.01 3.96 3bd0A1 GLU 112 H 0.11 0.56 0.10 -0.55 8.60 8.83 3bd0A1 GLU 112 HA 0.11 0.01 0.41 -0.75 4.29 4.07 3bd0A1 GLU 112 HB2 0.22 0.04 0.17 -0.04 2.09 2.48 3bd0A1 GLU 112 HB3 0.22 -0.00 -0.05 -0.04 1.99 2.12 3bd0A1 GLU 112 HG2 0.12 -0.01 0.01 -0.04 2.34 2.43 3bd0A1 GLU 112 HG3 0.12 -0.01 0.05 -0.04 2.34 2.46 3bd0A1 LEU 113 H 0.07 0.78 -0.14 -0.55 8.37 8.54 3bd0A1 LEU 113 HA 0.07 0.01 0.36 -0.75 4.35 4.04 3bd0A1 LEU 113 HB2 -0.18 0.11 0.09 -0.04 1.64 1.62 3bd0A1 LEU 113 HB3 -0.64 -0.06 -0.09 -0.04 1.64 0.81 3bd0A1 LEU 113 HG 0.00 0.06 -0.03 -0.04 1.64 1.64 3bd0A1 LEU 113 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 3bd0A1 LEU 113 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 3bd0A1 TRP 114 H 0.14 0.45 -0.27 -0.55 7.97 7.74 3bd0A1 TRP 114 HA -0.05 -0.06 0.31 -0.75 4.62 4.07 3bd0A1 TRP 114 HB2 -0.17 0.10 0.17 -0.04 3.23 3.29 3bd0A1 TRP 114 HB3 -0.05 0.12 0.19 -0.04 3.23 3.45 3bd0A1 TRP 114 HD1 -0.00 0.02 -0.09 -0.04 7.22 7.11 3bd0A1 TRP 114 HE1 0.01 -0.03 -0.03 -0.04 10.20 10.11 3bd0A1 TRP 114 HE3 -0.07 -0.02 -0.07 -0.04 7.59 7.39 3bd0A1 TRP 114 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 3bd0A1 TRP 114 HZ3 0.05 -0.07 -0.60 -0.04 7.13 6.47 3bd0A1 TRP 114 HH2 0.03 -0.11 -0.04 -0.04 7.19 7.04 3bd0A1 LYS 115 H 0.13 0.48 -0.31 -0.55 8.42 8.16 3bd0A1 LYS 115 HA -0.10 0.02 0.43 -0.75 4.32 3.92 3bd0A1 LYS 115 HB2 0.07 0.14 0.11 -0.04 1.87 2.15 3bd0A1 LYS 115 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 3bd0A1 LYS 115 HG2 0.09 -0.06 0.01 -0.04 1.46 1.45 3bd0A1 LYS 115 HG3 0.18 0.09 0.02 -0.04 1.46 1.71 3bd0A1 LYS 115 HD2 0.09 0.00 -0.15 -0.04 1.69 1.59 3bd0A1 LYS 115 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 3bd0A1 LYS 115 HE2 0.12 -0.02 -0.03 -0.04 2.99 3.02 3bd0A1 LYS 115 HE3 0.11 -0.03 -0.07 -0.04 2.99 2.96 3bd0A1 THR 116 H 0.04 0.47 -0.35 -0.55 8.28 7.88 3bd0A1 THR 116 HA -0.03 0.05 0.49 -0.75 4.39 4.14 3bd0A1 THR 116 HB -0.03 -0.06 0.08 -0.04 4.32 4.26 3bd0A1 THR 116 HG23 0.09 0.05 0.08 -0.04 1.22 1.39 3bd0A1 GLY 117 H -0.17 0.38 -0.32 -0.55 8.43 7.78 3bd0A1 GLY 117 HA2 -0.39 0.09 0.33 -0.51 4.01 3.53 3bd0A1 GLY 117 HA3 -0.20 0.07 0.45 -0.51 4.01 3.83 3bd0A1 MET 118 H 0.00 0.12 -0.20 -0.55 8.47 7.85 3bd0A1 MET 118 HA -0.20 0.17 0.67 -0.75 4.52 4.39 3bd0A1 MET 118 HB2 -0.40 0.03 -0.03 -0.04 2.15 1.70 3bd0A1 MET 118 HB3 -0.79 -0.09 0.07 -0.04 2.03 1.19 3bd0A1 MET 118 HG2 -0.42 -0.05 -0.04 -0.04 2.63 2.08 3bd0A1 MET 118 HG3 -0.24 0.16 -0.22 -0.04 2.56 2.22 3bd0A1 MET 118 HE3 -0.25 0.01 -0.04 -0.04 2.10 1.78 3bd0A1 PHE 119 H 0.06 0.14 -0.14 -0.55 8.34 7.84 3bd0A1 PHE 119 HA 0.16 0.25 1.06 -0.75 4.62 5.34 3bd0A1 PHE 119 HB2 0.18 -0.02 -0.04 -0.04 3.15 3.23 3bd0A1 PHE 119 HB3 0.21 0.06 -0.00 -0.04 3.06 3.29 3bd0A1 PHE 119 HD2 0.09 -0.04 -0.24 -0.04 7.28 7.05 3bd0A1 PHE 119 HE2 0.19 0.02 -0.10 -0.04 7.38 7.45 3bd0A1 PHE 119 HZ 0.02 0.01 -0.10 -0.04 7.32 7.21 3bd0A1 GLU 120 H 0.25 0.48 0.33 -0.55 8.60 9.12 3bd0A1 GLU 120 HA 0.25 0.18 0.82 -0.75 4.29 4.79 3bd0A1 GLU 120 HB2 0.16 -0.06 -0.14 -0.04 2.09 2.00 3bd0A1 GLU 120 HB3 0.14 0.02 0.07 -0.04 1.99 2.18 3bd0A1 GLU 120 HG2 0.09 0.06 -0.14 -0.04 2.34 2.31 3bd0A1 GLU 120 HG3 0.10 0.00 -0.10 -0.04 2.34 2.31 3bd0A1 ARG 121 H 0.30 0.17 0.11 -0.55 8.46 8.50 3bd0A1 ARG 121 HA 0.13 0.22 1.01 -0.75 4.34 4.93 3bd0A1 ARG 121 HB2 -0.12 0.03 0.01 -0.04 1.90 1.78 3bd0A1 ARG 121 HB3 0.05 -0.06 0.07 -0.04 1.80 1.82 3bd0A1 ARG 121 HG2 -0.07 -0.07 -0.17 -0.04 1.67 1.32 3bd0A1 ARG 121 HG3 -0.07 0.16 -0.13 -0.04 1.67 1.60 3bd0A1 ARG 121 HD2 -0.43 -0.05 -0.03 -0.04 3.22 2.67 3bd0A1 ARG 121 HD3 -0.24 -0.00 -0.01 -0.04 3.22 2.92 3bd0A1 MET 122 H 0.09 0.69 0.15 -0.55 8.47 8.86 3bd0A1 MET 122 HA 0.08 -0.04 0.48 -0.75 4.52 4.28 3bd0A1 MET 122 HB2 0.10 0.15 -0.12 -0.04 2.15 2.24 3bd0A1 MET 122 HB3 0.08 -0.09 -0.01 -0.04 2.03 1.98 3bd0A1 MET 122 HG2 0.07 -0.06 -0.16 -0.04 2.63 2.44 3bd0A1 MET 122 HG3 0.08 -0.03 -0.10 -0.04 2.56 2.47 3bd0A1 MET 122 HE3 0.15 -0.01 -0.20 -0.04 2.10 2.01 3bd0A1 SER 123 H 0.05 0.08 0.17 -0.55 8.46 8.21 3bd0A1 SER 123 HA 0.02 0.19 0.47 -0.75 4.49 4.42 3bd0A1 SER 123 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 3bd0A1 SER 123 HB3 0.03 0.12 0.16 -0.04 3.93 4.21 3bd0A1 LEU 124 H 0.01 0.21 0.16 -0.55 8.37 8.21 3bd0A1 LEU 124 HA 0.00 0.10 0.40 -0.75 4.35 4.10 3bd0A1 LEU 124 HB2 -0.00 0.12 0.09 -0.04 1.64 1.81 3bd0A1 LEU 124 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 3bd0A1 LEU 124 HG -0.02 -0.04 -0.21 -0.04 1.64 1.33 3bd0A1 LEU 124 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 3bd0A1 LEU 124 HD23 -0.02 0.03 0.00 -0.04 0.89 0.86 3bd0A1 GLN 125 H 0.00 0.11 -0.07 -0.55 8.47 7.96 3bd0A1 GLN 125 HA -0.02 0.11 0.43 -0.75 4.36 4.13 3bd0A1 GLN 125 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 3bd0A1 GLN 125 HB3 0.00 -0.05 0.06 -0.04 2.02 2.00 3bd0A1 GLN 125 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 3bd0A1 GLN 125 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.38 3bd0A1 GLN 125 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 3bd0A1 GLN 125 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.58 3bd0A1 THR 126 H 0.02 0.05 -0.26 -0.55 8.28 7.54 3bd0A1 THR 126 HA 0.04 0.06 0.39 -0.75 4.39 4.12 3bd0A1 THR 126 HB 0.05 0.13 0.05 -0.04 4.32 4.50 3bd0A1 THR 126 HG23 0.07 0.00 -0.17 -0.04 1.22 1.09 3bd0A1 ASP 127 H 0.03 0.52 -0.23 -0.55 8.40 8.17 3bd0A1 ASP 127 HA 0.04 -0.02 0.34 -0.75 4.63 4.23 3bd0A1 ASP 127 HB2 0.04 0.10 0.01 -0.04 2.71 2.82 3bd0A1 ASP 127 HB3 -0.01 0.12 0.14 -0.04 2.70 2.91 3bd0A1 GLU 128 H -0.02 0.55 -0.08 -0.55 8.60 8.50 3bd0A1 GLU 128 HA -0.07 0.06 0.44 -0.75 4.29 3.96 3bd0A1 GLU 128 HB2 -0.05 0.04 0.11 -0.04 2.09 2.15 3bd0A1 GLU 128 HB3 -0.08 -0.06 0.07 -0.04 1.99 1.88 3bd0A1 GLU 128 HG2 -0.10 -0.01 0.09 -0.04 2.34 2.28 3bd0A1 GLU 128 HG3 -0.06 0.15 0.10 -0.04 2.34 2.49 3bd0A1 ASP 129 H 0.00 0.38 -0.29 -0.55 8.40 7.94 3bd0A1 ASP 129 HA -0.04 0.02 0.40 -0.75 4.63 4.24 3bd0A1 ASP 129 HB2 -0.02 0.12 0.12 -0.04 2.71 2.88 3bd0A1 ASP 129 HB3 0.04 0.02 0.15 -0.04 2.70 2.87 3bd0A1 GLU 130 H 0.10 0.42 -0.17 -0.55 8.60 8.40 3bd0A1 GLU 130 HA 0.21 -0.07 0.49 -0.75 4.29 4.17 3bd0A1 GLU 130 HB2 0.09 0.07 0.14 -0.04 2.09 2.35 3bd0A1 GLU 130 HB3 0.03 0.15 0.11 -0.04 1.99 2.24 3bd0A1 GLU 130 HG2 0.01 0.07 -0.01 -0.04 2.34 2.36 3bd0A1 GLU 130 HG3 -0.11 -0.24 -0.05 -0.04 2.34 1.91 3bd0A1 HIS 131 H -0.46 0.06 0.25 -0.55 8.41 7.71 3bd0A1 HIS 131 HA -0.43 0.23 0.95 -0.75 4.63 4.63 3bd0A1 HIS 131 HB2 -1.38 -0.03 0.09 -0.04 3.26 1.90 3bd0A1 HIS 131 HB3 -1.98 0.13 -0.01 -0.04 3.20 1.29 3bd0A1 HIS 131 HD2 -0.54 0.14 -0.15 -0.04 6.97 6.37 3bd0A1 HIS 131 HE1 -0.76 0.02 0.01 -0.04 7.75 6.98 3bd0A1 SER 132 H -0.61 0.07 0.11 -0.55 8.46 7.48 3bd0A1 SER 132 HA -0.45 0.11 0.27 -0.75 4.49 3.68 3bd0A1 SER 132 HB2 -0.44 0.01 0.11 -0.04 3.95 3.59 3bd0A1 SER 132 HB3 -0.44 -0.05 0.14 -0.04 3.93 3.55 3bd0A1 ILE 133 H -0.07 0.00 -0.40 -0.55 8.25 7.23 3bd0A1 ILE 133 HA 0.13 0.23 0.71 -0.75 4.18 4.49 3bd0A1 ILE 133 HB 0.11 0.01 -0.04 -0.04 1.89 1.93 3bd0A1 ILE 133 HG12 0.04 0.08 -0.10 -0.04 1.49 1.46 3bd0A1 ILE 133 HG13 0.01 -0.13 -0.19 -0.04 1.21 0.87 3bd0A1 ILE 133 HG23 0.15 0.01 -0.10 -0.04 0.93 0.95 3bd0A1 ILE 133 HD13 0.09 0.01 -0.19 -0.04 0.88 0.75 3bd0A1 GLU 134 H -0.02 0.04 -0.18 -0.55 8.60 7.89 3bd0A1 GLU 134 HA 0.06 0.07 0.26 -0.75 4.29 3.92 3bd0A1 GLU 134 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 3bd0A1 GLU 134 HB3 -0.06 0.06 0.12 -0.04 1.99 2.07 3bd0A1 GLU 134 HG2 0.07 -0.03 -0.16 -0.04 2.34 2.18 3bd0A1 GLU 134 HG3 0.05 0.05 0.06 -0.04 2.34 2.47 3bd0A1 MET 135 H -0.02 0.40 -0.37 -0.55 8.47 7.94 3bd0A1 MET 135 HA -0.30 -0.03 0.19 -0.75 4.52 3.62 3bd0A1 MET 135 HB2 -0.03 0.07 -0.04 -0.04 2.15 2.12 3bd0A1 MET 135 HB3 -0.03 -0.01 0.03 -0.04 2.03 1.98 3bd0A1 MET 135 HG2 -0.06 0.27 0.04 -0.04 2.63 2.84 3bd0A1 MET 135 HG3 0.21 0.29 -0.05 -0.04 2.56 2.97 3bd0A1 MET 135 HE3 -0.12 0.03 -0.16 -0.04 2.10 1.82 3bd0A1 HIS 136 H 0.21 0.48 -0.59 -0.55 8.41 7.96 3bd0A1 HIS 136 HA 0.22 0.17 0.76 -0.75 4.63 5.02 3bd0A1 HIS 136 HB2 0.15 0.11 -0.03 -0.04 3.26 3.45 3bd0A1 HIS 136 HB3 0.31 -0.04 0.05 -0.04 3.20 3.47 3bd0A1 HIS 136 HD2 0.12 0.08 -0.12 -0.04 6.97 7.00 3bd0A1 HIS 136 HE1 0.19 0.02 -0.21 -0.04 7.75 7.70 3bd0A1 LEU 137 H 0.02 0.51 -0.19 -0.55 8.37 8.16 3bd0A1 LEU 137 HA 0.10 0.10 0.10 -0.75 4.35 3.91 3bd0A1 LEU 137 HB2 0.01 0.12 0.14 -0.04 1.64 1.86 3bd0A1 LEU 137 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.59 3bd0A1 LEU 137 HG 0.13 0.07 0.02 -0.04 1.64 1.82 3bd0A1 LEU 137 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.04 3bd0A1 LEU 137 HD23 0.17 -0.02 -0.19 -0.04 0.89 0.81 3bd0A1 PRO 138 HA -0.07 0.06 0.49 -0.51 4.44 4.40 3bd0A1 PRO 138 HB2 0.02 0.08 -0.08 -0.04 2.28 2.25 3bd0A1 PRO 138 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 3bd0A1 PRO 138 HG2 -0.69 0.05 -0.01 -0.04 2.03 1.34 3bd0A1 PRO 138 HG3 -0.15 -0.00 0.03 -0.04 2.03 1.87 3bd0A1 PRO 138 HD2 -0.16 0.12 -0.03 -0.04 3.68 3.58 3bd0A1 PRO 138 HD3 -0.11 0.21 0.11 -0.04 3.65 3.82 3bd0A1 TYR 139 H 0.02 0.19 -0.56 -0.55 8.29 7.39 3bd0A1 TYR 139 HA -0.26 0.09 0.50 -0.75 4.56 4.14 3bd0A1 TYR 139 HB2 -0.35 0.04 0.00 -0.04 3.06 2.72 3bd0A1 TYR 139 HB3 -1.66 0.10 -0.13 -0.04 2.98 1.25 3bd0A1 TYR 139 HD2 -0.34 0.04 0.00 -0.04 7.15 6.81 3bd0A1 TYR 139 HE2 -0.25 0.03 -0.03 -0.04 6.85 6.56 3bd0A1 THR 140 H 0.01 0.45 -0.14 -0.55 8.28 8.05 3bd0A1 THR 140 HA 0.07 0.13 0.63 -0.75 4.39 4.46 3bd0A1 THR 140 HB 0.07 0.02 -0.14 -0.04 4.32 4.24 3bd0A1 THR 140 HG23 0.34 -0.00 -0.09 -0.04 1.22 1.43 3bd0A1 ALA 141 H -0.02 0.44 -0.23 -0.55 8.40 8.04 3bd0A1 ALA 141 HA 0.07 0.13 0.52 -0.75 4.34 4.31 3bd0A1 ALA 141 HB3 -0.40 0.00 0.06 -0.04 1.41 1.03 3bd0A1 LYS 142 H -0.02 0.37 -0.33 -0.55 8.42 7.89 3bd0A1 LYS 142 HA 0.09 0.02 0.41 -0.75 4.32 4.08 3bd0A1 LYS 142 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 3bd0A1 LYS 142 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 3bd0A1 LYS 142 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.25 3bd0A1 LYS 142 HG3 0.05 0.07 -0.40 -0.04 1.46 1.13 3bd0A1 LYS 142 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 3bd0A1 LYS 142 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3bd0A1 LYS 142 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.85 3bd0A1 LYS 142 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 3bd0A1 ALA 143 H 0.03 0.44 -0.22 -0.55 8.40 8.11 3bd0A1 ALA 143 HA 0.06 0.05 0.30 -0.75 4.34 4.00 3bd0A1 ALA 143 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 3bd0A1 MET 144 H -0.02 0.16 -0.82 -0.55 8.47 7.24 3bd0A1 MET 144 HA -0.08 0.13 0.54 -0.75 4.52 4.35 3bd0A1 MET 144 HB2 -0.49 0.08 -0.10 -0.04 2.15 1.60 3bd0A1 MET 144 HB3 -0.62 -0.04 -0.15 -0.04 2.03 1.18 3bd0A1 MET 144 HG2 -0.34 -0.01 -0.16 -0.04 2.63 2.08 3bd0A1 MET 144 HG3 -1.31 -0.04 -0.16 -0.04 2.56 1.00 3bd0A1 MET 144 HE3 -0.26 0.07 -0.08 -0.04 2.10 1.78 3bd0A1 GLU 145 H 0.15 0.37 -0.18 -0.55 8.60 8.39 3bd0A1 GLU 145 HA 0.13 -0.00 0.42 -0.75 4.29 4.08 3bd0A1 GLU 145 HB2 0.10 0.42 0.13 -0.04 2.09 2.70 3bd0A1 GLU 145 HB3 0.06 -0.22 0.02 -0.04 1.99 1.82 3bd0A1 GLU 145 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 3bd0A1 GLU 145 HG3 0.13 -0.03 0.02 -0.04 2.34 2.41 3bd0A1 SER 146 H 0.08 0.17 -0.23 -0.55 8.46 7.92 3bd0A1 SER 146 HA -0.01 -0.02 0.37 -0.75 4.49 4.07 3bd0A1 SER 146 HB2 0.38 0.05 -0.13 -0.04 3.95 4.20 3bd0A1 SER 146 HB3 0.06 -0.04 0.06 -0.04 3.93 3.97 3bd0A1 HIS 147 H 0.22 0.66 -0.28 -0.55 8.41 8.47 3bd0A1 HIS 147 HA 0.04 0.08 0.86 -0.75 4.63 4.85 3bd0A1 HIS 147 HB2 0.05 0.16 0.07 -0.04 3.26 3.49 3bd0A1 HIS 147 HB3 0.07 -0.07 0.15 -0.04 3.20 3.31 3bd0A1 HIS 147 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 3bd0A1 HIS 147 HE1 0.01 -0.06 -0.13 -0.04 7.75 7.52 3bd0A1 LYS 148 H 0.07 0.74 -0.16 -0.55 8.42 8.51 3bd0A1 LYS 148 HA 0.28 0.01 0.30 -0.75 4.32 4.17 3bd0A1 LYS 148 HB2 -0.13 0.34 0.17 -0.04 1.87 2.21 3bd0A1 LYS 148 HB3 -0.13 -0.09 -0.03 -0.04 1.79 1.49 3bd0A1 LYS 148 HG2 -0.69 -0.01 -0.00 -0.04 1.46 0.72 3bd0A1 LYS 148 HG3 -1.13 -0.01 0.03 -0.04 1.46 0.31 3bd0A1 LYS 148 HD2 -0.40 -0.02 -0.02 -0.04 1.69 1.22 3bd0A1 LYS 148 HD3 -0.25 -0.02 -0.04 -0.04 1.68 1.33 3bd0A1 LYS 148 HE2 -0.23 -0.02 -0.04 -0.04 2.99 2.66 3bd0A1 LYS 148 HE3 -0.88 0.00 -0.03 -0.04 2.99 2.04 3bd0A1 ASP 149 H 0.05 0.08 -0.48 -0.55 8.40 7.51 3bd0A1 ASP 149 HA -0.03 0.13 0.58 -0.75 4.63 4.55 3bd0A1 ASP 149 HB2 0.01 0.03 -0.03 -0.04 2.71 2.67 3bd0A1 ASP 149 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.70 3bd0A1 GLU 150 H 0.20 0.82 0.01 -0.55 8.60 9.08 3bd0A1 GLU 150 HA 0.06 0.13 0.82 -0.75 4.29 4.54 3bd0A1 GLU 150 HB2 0.20 0.13 0.15 -0.04 2.09 2.53 3bd0A1 GLU 150 HB3 0.13 0.01 0.22 -0.04 1.99 2.30 3bd0A1 GLU 150 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.34 3bd0A1 GLU 150 HG3 0.07 -0.11 -0.18 -0.04 2.34 2.07 3bd0A1 PHE 151 H 0.06 0.19 -0.15 -0.55 8.34 7.88 3bd0A1 PHE 151 HA 0.01 0.39 1.14 -0.75 4.62 5.39 3bd0A1 PHE 151 HB2 0.01 0.03 -0.10 -0.04 3.15 3.05 3bd0A1 PHE 151 HB3 0.04 0.06 -0.19 -0.04 3.06 2.93 3bd0A1 PHE 151 HD2 0.05 0.10 -0.27 -0.04 7.28 7.12 3bd0A1 PHE 151 HE2 0.16 -0.07 -0.19 -0.04 7.38 7.24 3bd0A1 PHE 151 HZ 0.14 -0.09 -0.15 -0.04 7.32 7.17 3bd0A1 THR 152 H 0.06 0.50 0.42 -0.55 8.28 8.71 3bd0A1 THR 152 HA -0.29 0.22 0.97 -0.75 4.39 4.53 3bd0A1 THR 152 HB -0.19 -0.13 0.15 -0.04 4.32 4.11 3bd0A1 THR 152 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.89 3bd0A1 ILE 153 H -0.25 0.64 0.49 -0.55 8.25 8.58 3bd0A1 ILE 153 HA -0.15 0.26 1.03 -0.75 4.18 4.57 3bd0A1 ILE 153 HB -0.16 -0.01 -0.01 -0.04 1.89 1.68 3bd0A1 ILE 153 HG12 -0.29 0.11 -0.36 -0.04 1.49 0.91 3bd0A1 ILE 153 HG13 -0.44 -0.06 -0.28 -0.04 1.21 0.38 3bd0A1 ILE 153 HG23 0.07 0.01 -0.21 -0.04 0.93 0.76 3bd0A1 ILE 153 HD13 -0.33 -0.02 -0.17 -0.04 0.88 0.32 3bd0A1 ILE 154 H -0.36 0.83 0.32 -0.55 8.25 8.49 3bd0A1 ILE 154 HA -0.44 0.17 0.98 -0.75 4.18 4.14 3bd0A1 ILE 154 HB -0.81 -0.07 0.20 -0.04 1.89 1.17 3bd0A1 ILE 154 HG12 -0.86 0.09 -0.37 -0.04 1.49 0.31 3bd0A1 ILE 154 HG13 -3.17 0.02 -0.19 -0.04 1.21 -2.17 3bd0A1 ILE 154 HG23 -0.17 0.01 -0.10 -0.04 0.93 0.64 3bd0A1 ILE 154 HD13 -0.56 -0.00 -0.22 -0.04 0.88 0.06 3bd0A1 PRO 155 HA -0.04 0.15 0.63 -0.51 4.44 4.66 3bd0A1 PRO 155 HB2 0.06 -0.08 0.07 -0.04 2.28 2.28 3bd0A1 PRO 155 HB3 0.00 0.01 0.03 -0.04 2.02 2.03 3bd0A1 PRO 155 HG2 -0.75 0.00 0.00 -0.04 2.03 1.25 3bd0A1 PRO 155 HG3 -0.74 0.05 -0.06 -0.04 2.03 1.23 3bd0A1 PRO 155 HD2 -0.50 0.08 0.18 -0.04 3.68 3.40 3bd0A1 PRO 155 HD3 -0.53 0.26 -0.20 -0.04 3.65 3.13 3bd0A1 VAL 156 H 0.05 0.80 0.44 -0.55 8.24 8.97 3bd0A1 VAL 156 HA 0.16 0.22 0.81 -0.75 4.13 4.57 3bd0A1 VAL 156 HB 0.08 -0.04 0.05 -0.04 2.12 2.17 3bd0A1 VAL 156 HG13 0.37 -0.01 -0.20 -0.04 0.97 1.09 3bd0A1 VAL 156 HG23 0.27 0.03 -0.27 -0.04 0.95 0.93 3bd0A1 LEU 157 H 0.13 0.67 0.26 -0.55 8.37 8.88 3bd0A1 LEU 157 HA 0.04 0.26 0.94 -0.75 4.35 4.84 3bd0A1 LEU 157 HB2 0.08 -0.02 0.01 -0.04 1.64 1.67 3bd0A1 LEU 157 HB3 0.08 -0.13 0.14 -0.04 1.64 1.69 3bd0A1 LEU 157 HG 0.02 0.10 -0.25 -0.04 1.64 1.47 3bd0A1 LEU 157 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 3bd0A1 LEU 157 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.75 3bd0A1 VAL 158 H 0.01 0.76 0.28 -0.55 8.24 8.74 3bd0A1 VAL 158 HA -0.09 0.09 0.78 -0.75 4.13 4.16 3bd0A1 VAL 158 HB 0.01 -0.03 -0.03 -0.04 2.12 2.03 3bd0A1 VAL 158 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.71 3bd0A1 VAL 158 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.76 3bd0A1 GLY 159 H -0.12 0.48 0.18 -0.55 8.43 8.42 3bd0A1 GLY 159 HA2 -0.07 0.04 0.71 -0.51 4.01 4.18 3bd0A1 GLY 159 HA3 -0.08 0.12 0.32 -0.51 4.01 3.85 3bd0A1 ALA 160 H -0.13 0.57 0.28 -0.55 8.40 8.58 3bd0A1 ALA 160 HA -0.65 0.10 0.60 -0.75 4.34 3.63 3bd0A1 ALA 160 HB3 -0.11 -0.01 0.16 -0.04 1.41 1.42 3bd0A1 LEU 161 H -0.61 0.42 -0.07 -0.55 8.37 7.57 3bd0A1 LEU 161 HA -0.08 0.09 0.25 -0.75 4.35 3.86 3bd0A1 LEU 161 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 3bd0A1 LEU 161 HB3 0.04 -0.05 -0.14 -0.04 1.64 1.46 3bd0A1 LEU 161 HG -0.10 0.11 -0.12 -0.04 1.64 1.49 3bd0A1 LEU 161 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 3bd0A1 LEU 161 HD23 -0.15 -0.01 -0.29 -0.04 0.89 0.40 3bd0A1 SER 162 H -0.00 0.13 0.23 -0.55 8.46 8.27 3bd0A1 SER 162 HA 0.03 0.21 0.72 -0.75 4.49 4.69 3bd0A1 SER 162 HB2 0.02 -0.01 0.19 -0.04 3.95 4.10 3bd0A1 SER 162 HB3 0.00 0.15 0.19 -0.04 3.93 4.23 3bd0A1 GLU 163 H 0.04 0.22 0.15 -0.55 8.60 8.46 3bd0A1 GLU 163 HA 0.07 0.12 0.38 -0.75 4.29 4.11 3bd0A1 GLU 163 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3bd0A1 GLU 163 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 3bd0A1 GLU 163 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.26 3bd0A1 GLU 163 HG3 0.04 0.03 0.04 -0.04 2.34 2.42 3bd0A1 SER 164 H 0.03 0.09 -0.22 -0.55 8.46 7.81 3bd0A1 SER 164 HA 0.02 0.13 0.44 -0.75 4.49 4.32 3bd0A1 SER 164 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 3bd0A1 SER 164 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 3bd0A1 LYS 165 H 0.05 0.13 -0.21 -0.55 8.42 7.84 3bd0A1 LYS 165 HA 0.06 0.08 0.54 -0.75 4.32 4.24 3bd0A1 LYS 165 HB2 0.10 0.03 0.12 -0.04 1.87 2.08 3bd0A1 LYS 165 HB3 0.30 0.03 0.07 -0.04 1.79 2.15 3bd0A1 LYS 165 HG2 0.03 -0.12 0.05 -0.04 1.46 1.37 3bd0A1 LYS 165 HG3 0.05 0.08 0.13 -0.04 1.46 1.68 3bd0A1 LYS 165 HD2 0.13 0.05 0.07 -0.04 1.69 1.89 3bd0A1 LYS 165 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3bd0A1 LYS 165 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3bd0A1 LYS 165 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3bd0A1 GLU 166 H 0.10 0.46 -0.26 -0.55 8.60 8.36 3bd0A1 GLU 166 HA 0.16 0.05 0.46 -0.75 4.29 4.21 3bd0A1 GLU 166 HB2 0.10 0.12 0.06 -0.04 2.09 2.32 3bd0A1 GLU 166 HB3 0.11 0.01 -0.19 -0.04 1.99 1.88 3bd0A1 GLU 166 HG2 0.15 0.00 -0.05 -0.04 2.34 2.40 3bd0A1 GLU 166 HG3 0.14 0.04 -0.18 -0.04 2.34 2.30 3bd0A1 GLN 167 H 0.06 0.33 -0.29 -0.55 8.47 8.03 3bd0A1 GLN 167 HA 0.04 0.05 0.43 -0.75 4.36 4.14 3bd0A1 GLN 167 HB2 0.02 0.10 0.22 -0.04 2.15 2.45 3bd0A1 GLN 167 HB3 0.01 -0.00 0.01 -0.04 2.02 1.99 3bd0A1 GLN 167 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 3bd0A1 GLN 167 HG3 0.04 0.04 0.04 -0.04 2.39 2.46 3bd0A1 GLN 167 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 3bd0A1 GLN 167 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.61 3bd0A1 GLU 168 H 0.01 0.60 0.02 -0.55 8.60 8.69 3bd0A1 GLU 168 HA -0.07 0.05 0.40 -0.75 4.29 3.91 3bd0A1 GLU 168 HB2 -0.13 -0.05 0.20 -0.04 2.09 2.07 3bd0A1 GLU 168 HB3 -0.29 0.01 -0.03 -0.04 1.99 1.64 3bd0A1 GLU 168 HG2 -0.11 0.01 0.02 -0.04 2.34 2.21 3bd0A1 GLU 168 HG3 -0.06 0.03 0.05 -0.04 2.34 2.33 3bd0A1 PHE 169 H 0.15 0.61 -0.08 -0.55 8.34 8.47 3bd0A1 PHE 169 HA -0.07 0.03 0.41 -0.75 4.62 4.23 3bd0A1 PHE 169 HB2 0.08 0.19 0.12 -0.04 3.15 3.50 3bd0A1 PHE 169 HB3 0.26 -0.04 -0.06 -0.04 3.06 3.18 3bd0A1 PHE 169 HD2 -0.07 0.10 0.02 -0.04 7.28 7.29 3bd0A1 PHE 169 HE2 -0.90 -0.02 -0.03 -0.04 7.38 6.39 3bd0A1 PHE 169 HZ -0.48 0.31 0.14 -0.04 7.32 7.25 3bd0A1 GLY 170 H 0.17 0.35 -0.45 -0.55 8.43 7.95 3bd0A1 GLY 170 HA2 0.18 0.04 0.41 -0.51 4.01 4.13 3bd0A1 GLY 170 HA3 0.09 0.08 0.27 -0.51 4.01 3.94 3bd0A1 LYS 171 H 0.03 0.62 -0.09 -0.55 8.42 8.43 3bd0A1 LYS 171 HA -0.00 0.02 0.45 -0.75 4.32 4.04 3bd0A1 LYS 171 HB2 -0.02 0.00 0.12 -0.04 1.87 1.94 3bd0A1 LYS 171 HB3 -0.04 0.17 0.19 -0.04 1.79 2.08 3bd0A1 LYS 171 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 3bd0A1 LYS 171 HG3 -0.04 -0.00 -0.24 -0.04 1.46 1.14 3bd0A1 LYS 171 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 3bd0A1 LYS 171 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 3bd0A1 LYS 171 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3bd0A1 LYS 171 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3bd0A1 LEU 172 H -0.03 0.44 -0.26 -0.55 8.37 7.97 3bd0A1 LEU 172 HA -0.04 0.02 0.34 -0.75 4.35 3.92 3bd0A1 LEU 172 HB2 -0.15 0.00 0.09 -0.04 1.64 1.54 3bd0A1 LEU 172 HB3 -0.17 0.08 0.18 -0.04 1.64 1.69 3bd0A1 LEU 172 HG -0.16 -0.00 -0.37 -0.04 1.64 1.07 3bd0A1 LEU 172 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 3bd0A1 LEU 172 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.71 3bd0A1 PHE 173 H 0.16 0.69 -0.03 -0.55 8.34 8.61 3bd0A1 PHE 173 HA 0.40 -0.01 0.37 -0.75 4.62 4.63 3bd0A1 PHE 173 HB2 0.08 0.14 0.08 -0.04 3.15 3.41 3bd0A1 PHE 173 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 3bd0A1 PHE 173 HD2 0.26 0.02 -0.06 -0.04 7.28 7.46 3bd0A1 PHE 173 HE2 0.33 -0.04 -0.09 -0.04 7.38 7.54 3bd0A1 PHE 173 HZ 0.47 -0.03 -0.11 -0.04 7.32 7.62 3bd0A1 SER 174 H 0.08 0.38 -0.66 -0.55 8.46 7.71 3bd0A1 SER 174 HA -0.06 -0.01 0.30 -0.75 4.49 3.98 3bd0A1 SER 174 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 3bd0A1 SER 174 HB3 -0.01 0.05 0.17 -0.04 3.93 4.09 3bd0A1 LYS 175 H -0.03 0.34 -0.11 -0.55 8.42 8.07 3bd0A1 LYS 175 HA -0.07 0.07 0.46 -0.75 4.32 4.03 3bd0A1 LYS 175 HB2 -0.20 -0.03 0.05 -0.04 1.87 1.64 3bd0A1 LYS 175 HB3 -0.11 0.01 0.10 -0.04 1.79 1.75 3bd0A1 LYS 175 HG2 -0.16 0.33 0.15 -0.04 1.46 1.75 3bd0A1 LYS 175 HG3 -0.74 -0.06 -0.06 -0.04 1.46 0.56 3bd0A1 LYS 175 HD2 -0.32 -0.06 -0.04 -0.04 1.69 1.23 3bd0A1 LYS 175 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.49 3bd0A1 LYS 175 HE2 -0.06 0.02 0.04 -0.04 2.99 2.96 3bd0A1 LYS 175 HE3 -0.14 0.01 -0.01 -0.04 2.99 2.82 3bd0A1 TYR 176 H 0.10 0.22 -0.35 -0.55 8.29 7.70 3bd0A1 TYR 176 HA 0.12 0.06 0.62 -0.75 4.56 4.60 3bd0A1 TYR 176 HB2 0.16 0.15 0.07 -0.04 3.06 3.40 3bd0A1 TYR 176 HB3 -0.06 -0.05 0.01 -0.04 2.98 2.84 3bd0A1 TYR 176 HD2 0.26 0.03 -0.01 -0.04 7.15 7.39 3bd0A1 TYR 176 HE2 0.15 -0.02 -0.07 -0.04 6.85 6.87 3bd0A1 LEU 177 H 0.07 0.39 -0.05 -0.55 8.37 8.24 3bd0A1 LEU 177 HA 0.14 0.03 0.33 -0.75 4.35 4.10 3bd0A1 LEU 177 HB2 -0.50 -0.05 -0.00 -0.04 1.64 1.04 3bd0A1 LEU 177 HB3 -0.13 0.10 0.02 -0.04 1.64 1.59 3bd0A1 LEU 177 HG -0.09 0.04 -0.14 -0.04 1.64 1.41 3bd0A1 LEU 177 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 3bd0A1 LEU 177 HD23 -0.21 -0.02 -0.19 -0.04 0.89 0.43 3bd0A1 ALA 178 H 0.03 0.25 -0.56 -0.55 8.40 7.57 3bd0A1 ALA 178 HA 0.00 0.05 0.35 -0.75 4.34 3.99 3bd0A1 ALA 178 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3bd0A1 ASP 179 H 0.09 0.31 -0.35 -0.55 8.40 7.91 3bd0A1 ASP 179 HA 0.05 0.08 0.64 -0.75 4.63 4.66 3bd0A1 ASP 179 HB2 0.11 0.02 0.13 -0.04 2.71 2.93 3bd0A1 ASP 179 HB3 0.16 0.05 0.14 -0.04 2.70 3.01 3bd0A1 PRO 180 HA 0.03 0.21 0.58 -0.51 4.44 4.76 3bd0A1 PRO 180 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 3bd0A1 PRO 180 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 3bd0A1 PRO 180 HG2 0.02 -0.03 0.11 -0.04 2.03 2.10 3bd0A1 PRO 180 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3bd0A1 PRO 180 HD2 0.04 -0.01 0.25 -0.04 3.68 3.92 3bd0A1 PRO 180 HD3 0.03 0.29 0.36 -0.04 3.65 4.29 3bd0A1 SER 181 H 0.07 0.01 -0.21 -0.55 8.46 7.78 3bd0A1 SER 181 HA 0.05 0.40 0.70 -0.75 4.49 4.88 3bd0A1 SER 181 HB2 0.09 -0.06 0.03 -0.04 3.95 3.97 3bd0A1 SER 181 HB3 0.07 -0.03 0.20 -0.04 3.93 4.13 3bd0A1 ASN 182 H 0.11 0.43 -0.47 -0.55 8.53 8.05 3bd0A1 ASN 182 HA 0.16 0.18 0.99 -0.75 4.76 5.34 3bd0A1 ASN 182 HB2 0.21 0.34 0.10 -0.04 2.88 3.48 3bd0A1 ASN 182 HB3 0.22 -0.15 0.04 -0.04 2.79 2.86 3bd0A1 ASN 182 HD21 0.42 -0.14 0.02 -0.04 7.03 7.29 3bd0A1 ASN 182 HD22 0.34 0.43 0.16 -0.04 7.74 8.63 3bd0A1 LEU 183 H 0.15 0.13 0.25 -0.55 8.37 8.36 3bd0A1 LEU 183 HA 0.12 0.49 0.78 -0.75 4.35 4.98 3bd0A1 LEU 183 HB2 0.04 0.16 -0.22 -0.04 1.64 1.57 3bd0A1 LEU 183 HB3 0.05 -0.10 0.05 -0.04 1.64 1.60 3bd0A1 LEU 183 HG 0.02 -0.13 -0.45 -0.04 1.64 1.03 3bd0A1 LEU 183 HD13 -0.01 0.10 -0.42 -0.04 0.93 0.56 3bd0A1 LEU 183 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 3bd0A1 PHE 184 H 0.32 0.59 0.34 -0.55 8.34 9.03 3bd0A1 PHE 184 HA 0.04 0.21 1.08 -0.75 4.62 5.19 3bd0A1 PHE 184 HB2 -0.06 0.01 0.20 -0.04 3.15 3.26 3bd0A1 PHE 184 HB3 -0.09 -0.05 -0.05 -0.04 3.06 2.83 3bd0A1 PHE 184 HD2 -0.20 0.04 -0.10 -0.04 7.28 6.98 3bd0A1 PHE 184 HE2 -0.59 0.02 -0.26 -0.04 7.38 6.51 3bd0A1 PHE 184 HZ -0.43 0.00 -0.04 -0.04 7.32 6.82 3bd0A1 VAL 185 H -0.00 0.86 0.32 -0.55 8.24 8.87 3bd0A1 VAL 185 HA -0.05 0.11 0.88 -0.75 4.13 4.31 3bd0A1 VAL 185 HB -0.11 -0.11 0.21 -0.04 2.12 2.06 3bd0A1 VAL 185 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 3bd0A1 VAL 185 HG23 0.02 0.03 -0.11 -0.04 0.95 0.86 3bd0A1 VAL 186 H 0.01 0.86 0.31 -0.55 8.24 8.87 3bd0A1 VAL 186 HA 0.01 0.13 0.94 -0.75 4.13 4.46 3bd0A1 VAL 186 HB 0.05 0.00 0.16 -0.04 2.12 2.29 3bd0A1 VAL 186 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 3bd0A1 VAL 186 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 3bd0A1 SER 187 H 0.03 0.57 0.33 -0.55 8.46 8.84 3bd0A1 SER 187 HA 0.23 0.24 0.66 -0.75 4.49 4.86 3bd0A1 SER 187 HB2 -0.12 0.00 -0.05 -0.04 3.95 3.74 3bd0A1 SER 187 HB3 0.07 -0.01 0.27 -0.04 3.93 4.22 3bd0A1 SER 188 H 0.34 0.74 0.30 -0.55 8.46 9.29 3bd0A1 SER 188 HA 0.37 -0.05 0.59 -0.75 4.49 4.64 3bd0A1 SER 188 HB2 0.13 0.12 -0.04 -0.04 3.95 4.11 3bd0A1 SER 188 HB3 0.20 0.04 -0.18 -0.04 3.93 3.95 3bd0A1 ASP 189 H 0.10 0.07 0.20 -0.55 8.40 8.22 3bd0A1 ASP 189 HA 0.23 0.10 0.90 -0.75 4.63 5.12 3bd0A1 ASP 189 HB2 0.19 -0.02 0.16 -0.04 2.71 3.00 3bd0A1 ASP 189 HB3 -0.00 0.17 0.14 -0.04 2.70 2.96 3bd0A1 PHE 190 H 0.23 0.68 0.17 -0.55 8.34 8.87 3bd0A1 PHE 190 HA 0.05 0.18 0.83 -0.75 4.62 4.93 3bd0A1 PHE 190 HB2 -0.01 -0.02 -0.15 -0.04 3.15 2.93 3bd0A1 PHE 190 HB3 0.04 -0.18 0.12 -0.04 3.06 3.00 3bd0A1 PHE 190 HD2 0.05 -0.08 -0.32 -0.04 7.28 6.89 3bd0A1 PHE 190 HE2 0.01 0.05 -0.22 -0.04 7.38 7.18 3bd0A1 PHE 190 HZ 0.00 0.04 -0.18 -0.04 7.32 7.14 3bd0A1 CYS 191 H 0.21 0.08 0.06 -0.55 8.50 8.31 3bd0A1 CYS 191 HA 0.01 0.07 0.10 -0.75 4.58 4.01 3bd0A1 CYS 191 HB2 0.15 0.03 0.03 -0.04 2.97 3.13 3bd0A1 CYS 191 HB3 0.14 -0.05 0.10 -0.04 2.97 3.11 3bd0A1 HIS 192 H 0.01 0.23 0.27 -0.55 8.41 8.38 3bd0A1 HIS 192 HA -0.38 0.14 1.06 -0.75 4.63 4.70 3bd0A1 HIS 192 HB2 -0.47 0.01 0.33 -0.04 3.26 3.10 3bd0A1 HIS 192 HB3 -1.93 -0.01 0.11 -0.04 3.20 1.33 3bd0A1 HIS 192 HD2 -0.80 0.00 0.02 -0.04 6.97 6.15 3bd0A1 HIS 192 HE1 0.01 -0.16 0.06 -0.04 7.75 7.61 3bd0A1 TRP 193 H 0.25 0.65 0.28 -0.55 7.97 8.60 3bd0A1 TRP 193 HA 0.35 0.30 0.89 -0.75 4.62 5.41 3bd0A1 TRP 193 HB2 0.15 -0.06 -0.05 -0.04 3.23 3.23 3bd0A1 TRP 193 HB3 0.12 -0.14 0.07 -0.04 3.23 3.23 3bd0A1 TRP 193 HD1 0.36 -0.04 -0.07 -0.04 7.22 7.43 3bd0A1 TRP 193 HE1 0.12 0.42 -0.25 -0.04 10.20 10.46 3bd0A1 TRP 193 HE3 0.08 -0.11 -0.40 -0.04 7.59 7.12 3bd0A1 TRP 193 HZ2 -0.20 0.07 -0.17 -0.04 7.44 7.11 3bd0A1 TRP 193 HZ3 -0.02 0.19 -0.07 -0.04 7.13 7.19 3bd0A1 TRP 193 HH2 -0.31 -0.06 -0.11 -0.04 7.19 6.67 3bd0A1 GLY 194 H -0.56 0.82 0.36 -0.55 8.43 8.50 3bd0A1 GLY 194 HA2 -0.63 0.12 0.37 -0.51 4.01 3.35 3bd0A1 GLY 194 HA3 0.09 0.14 0.90 -0.51 4.01 4.63 3bd0A1 GLN 195 H -0.13 0.34 0.17 -0.55 8.47 8.30 3bd0A1 GLN 195 HA -0.09 0.06 0.49 -0.75 4.36 4.06 3bd0A1 GLN 195 HB2 -0.03 0.12 0.20 -0.04 2.15 2.39 3bd0A1 GLN 195 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.06 3bd0A1 GLN 195 HG2 -0.04 0.02 -0.06 -0.04 2.40 2.28 3bd0A1 GLN 195 HG3 -0.03 0.00 0.05 -0.04 2.39 2.37 3bd0A1 GLN 195 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3bd0A1 GLN 195 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 3bd0A1 ARG 196 H -0.13 0.13 -0.13 -0.55 8.46 7.77 3bd0A1 ARG 196 HA -0.14 0.10 0.35 -0.75 4.34 3.89 3bd0A1 ARG 196 HB2 -0.32 0.04 0.05 -0.04 1.90 1.64 3bd0A1 ARG 196 HB3 -0.18 -0.00 0.06 -0.04 1.80 1.63 3bd0A1 ARG 196 HG2 -0.27 -0.00 -0.06 -0.04 1.67 1.30 3bd0A1 ARG 196 HG3 -0.81 -0.02 -0.25 -0.04 1.67 0.55 3bd0A1 ARG 196 HD2 -1.38 0.00 -0.18 -0.04 3.22 1.62 3bd0A1 ARG 196 HD3 -0.76 0.03 -0.16 -0.04 3.22 2.30 3bd0A1 PHE 197 H -0.06 0.23 -0.72 -0.55 8.34 7.24 3bd0A1 PHE 197 HA 0.04 0.20 0.87 -0.75 4.62 4.98 3bd0A1 PHE 197 HB2 0.07 0.08 -0.07 -0.04 3.15 3.20 3bd0A1 PHE 197 HB3 0.06 0.01 0.12 -0.04 3.06 3.21 3bd0A1 PHE 197 HD2 0.10 0.03 -0.38 -0.04 7.28 7.00 3bd0A1 PHE 197 HE2 0.17 0.01 -0.13 -0.04 7.38 7.38 3bd0A1 PHE 197 HZ 0.11 -0.05 -0.13 -0.04 7.32 7.21 3bd0A1 ARG 198 H 0.02 0.48 -0.11 -0.55 8.46 8.29 3bd0A1 ARG 198 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 3bd0A1 ARG 198 HB2 0.06 0.09 -0.24 -0.04 1.90 1.78 3bd0A1 ARG 198 HB3 0.04 -0.03 0.29 -0.04 1.80 2.05 3bd0A1 ARG 198 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.65 3bd0A1 ARG 198 HG3 0.00 0.07 0.02 -0.04 1.67 1.71 3bd0A1 ARG 198 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 3bd0A1 ARG 198 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3bd0A1 TYR 199 H 0.06 0.41 -0.19 -0.55 8.29 8.02 3bd0A1 TYR 199 HA -0.03 0.11 0.77 -0.75 4.56 4.67 3bd0A1 TYR 199 HB2 0.03 0.18 -0.11 -0.04 3.06 3.12 3bd0A1 TYR 199 HB3 0.02 0.10 0.19 -0.04 2.98 3.26 3bd0A1 TYR 199 HD2 0.08 0.02 -0.01 -0.04 7.15 7.19 3bd0A1 TYR 199 HE2 0.24 0.12 -0.07 -0.04 6.85 7.10 3bd0A1 SER 200 H -0.32 0.23 -0.05 -0.55 8.46 7.78 3bd0A1 SER 200 HA -1.25 0.16 0.78 -0.75 4.49 3.42 3bd0A1 SER 200 HB2 0.19 0.01 0.14 -0.04 3.95 4.25 3bd0A1 SER 200 HB3 -0.89 -0.02 -0.04 -0.04 3.93 2.94 3bd0A1 TYR 201 H -0.56 0.12 -0.07 -0.55 8.29 7.24 3bd0A1 TYR 201 HA 0.08 0.06 0.52 -0.75 4.56 4.47 3bd0A1 TYR 201 HB2 -0.29 0.10 0.08 -0.04 3.06 2.92 3bd0A1 TYR 201 HB3 -0.14 -0.03 0.06 -0.04 2.98 2.83 3bd0A1 TYR 201 HD2 0.19 -0.01 -0.12 -0.04 7.15 7.17 3bd0A1 TYR 201 HE2 0.16 0.01 -0.07 -0.04 6.85 6.91 3bd0A1 TYR 202 H -0.25 0.19 0.08 -0.55 8.29 7.76 3bd0A1 TYR 202 HA -0.08 0.10 0.74 -0.75 4.56 4.56 3bd0A1 TYR 202 HB2 0.13 0.08 -0.26 -0.04 3.06 2.96 3bd0A1 TYR 202 HB3 0.19 0.03 0.06 -0.04 2.98 3.22 3bd0A1 TYR 202 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 3bd0A1 TYR 202 HE2 -0.11 0.03 -0.30 -0.04 6.85 6.42 3bd0A1 ASP 203 H -0.19 0.19 -0.01 -0.55 8.40 7.85 3bd0A1 ASP 203 HA -0.36 0.14 0.79 -0.75 4.63 4.45 3bd0A1 ASP 203 HB2 -0.01 0.07 0.03 -0.04 2.71 2.75 3bd0A1 ASP 203 HB3 -0.06 0.01 0.14 -0.04 2.70 2.76 3bd0A1 GLU 204 H -0.42 0.24 0.19 -0.55 8.60 8.06 3bd0A1 GLU 204 HA -0.76 0.14 0.10 -0.75 4.29 3.01 3bd0A1 GLU 204 HB2 -0.53 0.06 0.06 -0.04 2.09 1.64 3bd0A1 GLU 204 HB3 -0.23 0.00 0.10 -0.04 1.99 1.83 3bd0A1 GLU 204 HG2 -0.09 0.01 -0.02 -0.04 2.34 2.20 3bd0A1 GLU 204 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 3bd0A1 SER 205 H -0.19 0.07 -0.15 -0.55 8.46 7.64 3bd0A1 SER 205 HA -0.10 0.12 0.55 -0.75 4.49 4.30 3bd0A1 SER 205 HB2 -0.09 0.05 0.09 -0.04 3.95 3.96 3bd0A1 SER 205 HB3 -0.08 -0.00 0.08 -0.04 3.93 3.88 3bd0A1 GLN 206 H -0.20 0.30 -0.54 -0.55 8.47 7.48 3bd0A1 GLN 206 HA -0.17 0.14 0.42 -0.75 4.36 4.00 3bd0A1 GLN 206 HB2 -0.14 0.25 0.02 -0.04 2.15 2.24 3bd0A1 GLN 206 HB3 -0.13 -0.04 -0.20 -0.04 2.02 1.61 3bd0A1 GLN 206 HG2 -0.25 -0.10 -0.12 -0.04 2.40 1.90 3bd0A1 GLN 206 HG3 -0.21 -0.04 0.01 -0.04 2.39 2.11 3bd0A1 GLN 206 HE21 -0.83 0.04 -0.08 -0.04 6.97 6.05 3bd0A1 GLN 206 HE22 -0.71 -0.04 -0.10 -0.04 7.69 6.80 3bd0A1 GLY 207 H -0.11 0.33 -0.23 -0.55 8.43 7.88 3bd0A1 GLY 207 HA2 -0.07 0.06 0.21 -0.51 4.01 3.70 3bd0A1 GLY 207 HA3 -0.12 0.09 0.82 -0.51 4.01 4.29 3bd0A1 GLU 208 H -0.23 0.13 0.13 -0.55 8.60 8.08 3bd0A1 GLU 208 HA -0.08 0.22 0.69 -0.75 4.29 4.36 3bd0A1 GLU 208 HB2 -0.15 0.06 0.14 -0.04 2.09 2.10 3bd0A1 GLU 208 HB3 -0.30 -0.11 0.03 -0.04 1.99 1.57 3bd0A1 GLU 208 HG2 0.05 0.02 0.14 -0.04 2.34 2.51 3bd0A1 GLU 208 HG3 -0.11 0.03 0.21 -0.04 2.34 2.42 3bd0A1 ILE 209 H -0.38 0.25 0.13 -0.55 8.25 7.69 3bd0A1 ILE 209 HA -0.45 0.07 0.22 -0.75 4.18 3.27 3bd0A1 ILE 209 HB -0.63 0.10 -0.16 -0.04 1.89 1.16 3bd0A1 ILE 209 HG12 -1.62 0.03 -0.10 -0.04 1.49 -0.24 3bd0A1 ILE 209 HG13 -1.16 0.01 -0.01 -0.04 1.21 0.00 3bd0A1 ILE 209 HG23 -1.59 0.01 -0.24 -0.04 0.93 -0.93 3bd0A1 ILE 209 HD13 -1.01 0.01 -0.41 -0.04 0.88 -0.57 3bd0A1 TYR 210 H -0.06 0.38 -0.11 -0.55 8.29 7.95 3bd0A1 TYR 210 HA -0.24 0.01 0.37 -0.75 4.56 3.95 3bd0A1 TYR 210 HB2 -0.10 0.01 0.08 -0.04 3.06 3.01 3bd0A1 TYR 210 HB3 -0.18 0.04 0.07 -0.04 2.98 2.87 3bd0A1 TYR 210 HD2 -0.09 0.08 -0.12 -0.04 7.15 6.98 3bd0A1 TYR 210 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.75 3bd0A1 ARG 211 H -0.64 0.27 -0.42 -0.55 8.46 7.11 3bd0A1 ARG 211 HA -0.24 0.07 0.58 -0.75 4.34 4.00 3bd0A1 ARG 211 HB2 -0.32 0.07 -0.01 -0.04 1.90 1.59 3bd0A1 ARG 211 HB3 -0.21 0.16 0.07 -0.04 1.80 1.77 3bd0A1 ARG 211 HG2 -1.28 -0.13 0.01 -0.04 1.67 0.23 3bd0A1 ARG 211 HG3 -0.37 0.01 0.10 -0.04 1.67 1.37 3bd0A1 ARG 211 HD2 -0.16 0.05 0.05 -0.04 3.22 3.11 3bd0A1 ARG 211 HD3 -0.28 -0.04 -0.07 -0.04 3.22 2.79 3bd0A1 SER 212 H -0.14 0.50 -0.20 -0.55 8.46 8.07 3bd0A1 SER 212 HA -0.01 0.05 0.46 -0.75 4.49 4.23 3bd0A1 SER 212 HB2 0.05 0.13 -0.08 -0.04 3.95 4.01 3bd0A1 SER 212 HB3 0.05 0.18 0.11 -0.04 3.93 4.23 3bd0A1 ILE 213 H -0.10 0.60 -0.11 -0.55 8.25 8.09 3bd0A1 ILE 213 HA 0.13 0.03 0.37 -0.75 4.18 3.95 3bd0A1 ILE 213 HB -0.05 0.10 0.10 -0.04 1.89 2.00 3bd0A1 ILE 213 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 3bd0A1 ILE 213 HG13 -0.43 0.15 -0.03 -0.04 1.21 0.86 3bd0A1 ILE 213 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.82 3bd0A1 ILE 213 HD13 -0.53 -0.03 -0.12 -0.04 0.88 0.16 3bd0A1 GLU 214 H 0.01 0.39 -0.35 -0.55 8.60 8.11 3bd0A1 GLU 214 HA -0.05 -0.03 0.37 -0.75 4.29 3.83 3bd0A1 GLU 214 HB2 0.06 0.09 0.15 -0.04 2.09 2.35 3bd0A1 GLU 214 HB3 -0.05 0.15 0.18 -0.04 1.99 2.23 3bd0A1 GLU 214 HG2 -0.24 -0.01 -0.17 -0.04 2.34 1.88 3bd0A1 GLU 214 HG3 -0.38 -0.06 0.00 -0.04 2.34 1.86 3bd0A1 HIS 215 H 0.05 0.65 -0.09 -0.55 8.41 8.48 3bd0A1 HIS 215 HA -0.10 0.01 0.37 -0.75 4.63 4.16 3bd0A1 HIS 215 HB2 -0.07 0.08 0.13 -0.04 3.26 3.37 3bd0A1 HIS 215 HB3 -0.03 0.06 0.15 -0.04 3.20 3.35 3bd0A1 HIS 215 HD2 -0.01 -0.02 -0.20 -0.04 6.97 6.70 3bd0A1 HIS 215 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 3bd0A1 LEU 216 H 0.12 0.66 -0.19 -0.55 8.37 8.42 3bd0A1 LEU 216 HA -0.04 0.01 0.34 -0.75 4.35 3.90 3bd0A1 LEU 216 HB2 0.21 0.18 0.12 -0.04 1.64 2.10 3bd0A1 LEU 216 HB3 0.15 0.06 0.07 -0.04 1.64 1.88 3bd0A1 LEU 216 HG 0.20 -0.00 -0.04 -0.04 1.64 1.75 3bd0A1 LEU 216 HD13 0.33 -0.02 -0.07 -0.04 0.93 1.13 3bd0A1 LEU 216 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.65 3bd0A1 ASP 217 H 0.02 0.64 -0.18 -0.55 8.40 8.34 3bd0A1 ASP 217 HA 0.20 -0.01 0.46 -0.75 4.63 4.53 3bd0A1 ASP 217 HB2 -0.01 0.18 0.19 -0.04 2.71 3.02 3bd0A1 ASP 217 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.65 3bd0A1 LYS 218 H -0.26 0.84 0.06 -0.55 8.42 8.50 3bd0A1 LYS 218 HA -0.34 -0.03 0.32 -0.75 4.32 3.52 3bd0A1 LYS 218 HB2 -0.28 0.11 0.07 -0.04 1.87 1.73 3bd0A1 LYS 218 HB3 -0.24 -0.02 0.00 -0.04 1.79 1.49 3bd0A1 LYS 218 HG2 -0.65 -0.06 0.03 -0.04 1.46 0.73 3bd0A1 LYS 218 HG3 -0.34 -0.02 -0.10 -0.04 1.46 0.95 3bd0A1 LYS 218 HD2 -0.22 0.03 -0.04 -0.04 1.69 1.42 3bd0A1 LYS 218 HD3 -0.31 -0.03 -0.02 -0.04 1.68 1.28 3bd0A1 LYS 218 HE2 -0.22 0.04 -0.07 -0.04 2.99 2.70 3bd0A1 LYS 218 HE3 -0.73 -0.06 -0.06 -0.04 2.99 2.10 3bd0A1 MET 219 H -0.25 0.44 -0.53 -0.55 8.47 7.59 3bd0A1 MET 219 HA -0.24 0.05 0.53 -0.75 4.52 4.12 3bd0A1 MET 219 HB2 -0.30 0.31 0.14 -0.04 2.15 2.26 3bd0A1 MET 219 HB3 -0.17 0.01 -0.01 -0.04 2.03 1.83 3bd0A1 MET 219 HG2 -0.11 -0.04 -0.02 -0.04 2.63 2.42 3bd0A1 MET 219 HG3 -0.26 -0.01 0.01 -0.04 2.56 2.25 3bd0A1 MET 219 HE3 -0.20 -0.01 -0.05 -0.04 2.10 1.81 3bd0A1 GLY 220 H -0.24 0.41 -0.05 -0.55 8.43 8.00 3bd0A1 GLY 220 HA2 -1.12 0.03 0.50 -0.51 4.01 2.92 3bd0A1 GLY 220 HA3 -0.50 0.05 0.31 -0.51 4.01 3.36 3bd0A1 MET 221 H -0.17 0.60 -0.09 -0.55 8.47 8.26 3bd0A1 MET 221 HA -0.18 0.03 0.44 -0.75 4.52 4.06 3bd0A1 MET 221 HB2 -0.36 0.02 0.06 -0.04 2.15 1.83 3bd0A1 MET 221 HB3 -0.51 0.01 -0.10 -0.04 2.03 1.39 3bd0A1 MET 221 HG2 -2.15 -0.02 -0.08 -0.04 2.63 0.33 3bd0A1 MET 221 HG3 -0.61 -0.01 -0.11 -0.04 2.56 1.78 3bd0A1 MET 221 HE3 -0.38 0.01 -0.11 -0.04 2.10 1.59 3bd0A1 SER 222 H -0.15 0.39 -0.38 -0.55 8.46 7.78 3bd0A1 SER 222 HA 0.01 0.05 0.42 -0.75 4.49 4.22 3bd0A1 SER 222 HB2 -0.12 0.24 0.25 -0.04 3.95 4.28 3bd0A1 SER 222 HB3 -0.07 -0.00 -0.03 -0.04 3.93 3.78 3bd0A1 ILE 223 H -0.12 0.31 -0.36 -0.55 8.25 7.53 3bd0A1 ILE 223 HA -0.02 0.06 0.35 -0.75 4.18 3.81 3bd0A1 ILE 223 HB -0.08 0.10 0.10 -0.04 1.89 1.96 3bd0A1 ILE 223 HG12 -0.02 -0.05 -0.05 -0.04 1.49 1.33 3bd0A1 ILE 223 HG13 -0.11 0.12 0.03 -0.04 1.21 1.21 3bd0A1 ILE 223 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.69 3bd0A1 ILE 223 HD13 -0.14 -0.00 -0.08 -0.04 0.88 0.61 3bd0A1 ILE 224 H -0.04 0.41 -0.23 -0.55 8.25 7.84 3bd0A1 ILE 224 HA -0.24 -0.02 0.40 -0.75 4.18 3.56 3bd0A1 ILE 224 HB 0.17 0.13 0.06 -0.04 1.89 2.20 3bd0A1 ILE 224 HG12 -0.66 -0.05 -0.06 -0.04 1.49 0.67 3bd0A1 ILE 224 HG13 -0.23 0.12 0.04 -0.04 1.21 1.11 3bd0A1 ILE 224 HG23 -0.65 -0.01 -0.19 -0.04 0.93 0.04 3bd0A1 ILE 224 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 3bd0A1 GLU 225 H 0.06 0.44 -0.31 -0.55 8.60 8.25 3bd0A1 GLU 225 HA 0.06 0.00 0.39 -0.75 4.29 3.99 3bd0A1 GLU 225 HB2 0.08 0.13 0.15 -0.04 2.09 2.41 3bd0A1 GLU 225 HB3 0.08 0.01 0.11 -0.04 1.99 2.15 3bd0A1 GLU 225 HG2 0.22 0.21 -0.06 -0.04 2.34 2.67 3bd0A1 GLU 225 HG3 0.33 -0.02 -0.03 -0.04 2.34 2.57 3bd0A1 GLN 226 H -0.01 0.27 -0.59 -0.55 8.47 7.58 3bd0A1 GLN 226 HA 0.01 0.13 0.70 -0.75 4.36 4.44 3bd0A1 GLN 226 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 3bd0A1 GLN 226 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 3bd0A1 GLN 226 HG2 -0.01 0.38 0.12 -0.04 2.40 2.85 3bd0A1 GLN 226 HG3 -0.00 -0.13 -0.02 -0.04 2.39 2.19 3bd0A1 GLN 226 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 3bd0A1 GLN 226 HE22 0.01 0.19 -0.08 -0.04 7.69 7.77 3bd0A1 LEU 227 H -0.05 0.55 -0.37 -0.55 8.37 7.95 3bd0A1 LEU 227 HA -0.08 0.00 0.29 -0.75 4.35 3.80 3bd0A1 LEU 227 HB2 -0.01 0.12 -0.00 -0.04 1.64 1.71 3bd0A1 LEU 227 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.59 3bd0A1 LEU 227 HG 0.01 0.11 -0.36 -0.04 1.64 1.36 3bd0A1 LEU 227 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 3bd0A1 LEU 227 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 3bd0A1 ASP 228 H -0.04 0.24 -0.21 -0.55 8.40 7.84 3bd0A1 ASP 228 HA -0.00 0.26 0.90 -0.75 4.63 5.04 3bd0A1 ASP 228 HB2 0.00 0.27 -0.19 -0.04 2.71 2.76 3bd0A1 ASP 228 HB3 0.02 -0.04 0.05 -0.04 2.70 2.68 3bd0A1 PRO 229 HA 0.09 0.07 0.34 -0.51 4.44 4.43 3bd0A1 PRO 229 HB2 0.05 0.02 -0.09 -0.04 2.28 2.22 3bd0A1 PRO 229 HB3 0.03 0.08 -0.07 -0.04 2.02 2.01 3bd0A1 PRO 229 HG2 0.02 -0.07 0.08 -0.04 2.03 2.03 3bd0A1 PRO 229 HG3 0.01 0.15 -0.05 -0.04 2.03 2.10 3bd0A1 PRO 229 HD2 0.00 0.21 0.27 -0.04 3.68 4.12 3bd0A1 PRO 229 HD3 -0.02 0.31 -0.10 -0.04 3.65 3.80 3bd0A1 VAL 230 H 0.04 0.22 -0.10 -0.55 8.24 7.85 3bd0A1 VAL 230 HA 0.05 0.08 0.36 -0.75 4.13 3.86 3bd0A1 VAL 230 HB 0.03 0.02 0.09 -0.04 2.12 2.21 3bd0A1 VAL 230 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 3bd0A1 VAL 230 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 3bd0A1 SER 231 H 0.06 0.13 -0.25 -0.55 8.46 7.85 3bd0A1 SER 231 HA 0.05 0.05 0.34 -0.75 4.49 4.18 3bd0A1 SER 231 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 3bd0A1 SER 231 HB3 0.06 0.15 0.05 -0.04 3.93 4.15 3bd0A1 PHE 232 H 0.20 0.42 -0.30 -0.55 8.34 8.12 3bd0A1 PHE 232 HA 0.05 0.02 0.48 -0.75 4.62 4.42 3bd0A1 PHE 232 HB2 -0.03 0.06 -0.03 -0.04 3.15 3.11 3bd0A1 PHE 232 HB3 -0.00 0.10 0.10 -0.04 3.06 3.22 3bd0A1 PHE 232 HD2 -0.05 0.02 -0.06 -0.04 7.28 7.15 3bd0A1 PHE 232 HE2 -0.04 0.06 -0.05 -0.04 7.38 7.32 3bd0A1 PHE 232 HZ -0.10 -0.04 -0.09 -0.04 7.32 7.05 3bd0A1 SER 233 H 0.14 0.71 -0.00 -0.55 8.46 8.75 3bd0A1 SER 233 HA -0.12 0.00 0.45 -0.75 4.49 4.07 3bd0A1 SER 233 HB2 0.05 -0.01 0.13 -0.04 3.95 4.07 3bd0A1 SER 233 HB3 0.04 0.13 0.23 -0.04 3.93 4.29 3bd0A1 ASN 234 H 0.02 0.50 -0.30 -0.55 8.53 8.21 3bd0A1 ASN 234 HA -0.05 0.01 0.43 -0.75 4.76 4.40 3bd0A1 ASN 234 HB2 0.03 0.10 0.13 -0.04 2.88 3.09 3bd0A1 ASN 234 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 3bd0A1 ASN 234 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3bd0A1 ASN 234 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62 3bd0A1 TYR 235 H 0.10 0.49 -0.14 -0.55 8.29 8.19 3bd0A1 TYR 235 HA 0.02 0.01 0.54 -0.75 4.56 4.37 3bd0A1 TYR 235 HB2 0.01 -0.00 0.10 -0.04 3.06 3.14 3bd0A1 TYR 235 HB3 -0.11 0.14 0.27 -0.04 2.98 3.25 3bd0A1 TYR 235 HD2 -0.27 0.07 -0.01 -0.04 7.15 6.90 3bd0A1 TYR 235 HE2 -0.19 0.04 -0.02 -0.04 6.85 6.63 3bd0A1 LEU 236 H -0.26 0.56 -0.20 -0.55 8.37 7.92 3bd0A1 LEU 236 HA -0.58 -0.07 0.46 -0.75 4.35 3.42 3bd0A1 LEU 236 HB2 -0.31 0.15 0.17 -0.04 1.64 1.61 3bd0A1 LEU 236 HB3 -0.31 -0.02 0.05 -0.04 1.64 1.32 3bd0A1 LEU 236 HG -0.75 0.12 0.03 -0.04 1.64 1.00 3bd0A1 LEU 236 HD13 -0.50 -0.02 -0.03 -0.04 0.93 0.34 3bd0A1 LEU 236 HD23 -0.43 -0.03 -0.01 -0.04 0.89 0.39 3bd0A1 LYS 237 H -0.23 0.45 -0.14 -0.55 8.42 7.94 3bd0A1 LYS 237 HA -0.34 0.02 0.42 -0.75 4.32 3.67 3bd0A1 LYS 237 HB2 -0.13 0.11 0.16 -0.04 1.87 1.97 3bd0A1 LYS 237 HB3 -0.11 -0.05 0.04 -0.04 1.79 1.64 3bd0A1 LYS 237 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 3bd0A1 LYS 237 HG3 -0.11 0.24 0.10 -0.04 1.46 1.65 3bd0A1 LYS 237 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 3bd0A1 LYS 237 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 3bd0A1 LYS 237 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3bd0A1 LYS 237 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.78 3bd0A1 LYS 238 H -0.31 0.29 -0.40 -0.55 8.42 7.44 3bd0A1 LYS 238 HA -0.29 0.10 0.58 -0.75 4.32 3.96 3bd0A1 LYS 238 HB2 -0.21 0.02 0.06 -0.04 1.87 1.71 3bd0A1 LYS 238 HB3 -0.29 0.03 0.15 -0.04 1.79 1.64 3bd0A1 LYS 238 HG2 -1.28 -0.03 -0.19 -0.04 1.46 -0.07 3bd0A1 LYS 238 HG3 -0.38 -0.03 0.03 -0.04 1.46 1.05 3bd0A1 LYS 238 HD2 -0.10 0.02 -0.03 -0.04 1.69 1.53 3bd0A1 LYS 238 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.43 3bd0A1 LYS 238 HE2 -0.11 -0.03 -0.04 -0.04 2.99 2.77 3bd0A1 LYS 238 HE3 -0.15 -0.00 -0.02 -0.04 2.99 2.78 3bd0A1 TYR 239 H -0.35 0.35 0.04 -0.55 8.29 7.78 3bd0A1 TYR 239 HA -0.23 0.21 0.93 -0.75 4.56 4.72 3bd0A1 TYR 239 HB2 -0.50 0.01 0.04 -0.04 3.06 2.57 3bd0A1 TYR 239 HB3 -0.39 -0.08 0.05 -0.04 2.98 2.51 3bd0A1 TYR 239 HD2 -0.61 0.07 0.02 -0.04 7.15 6.59 3bd0A1 TYR 239 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.85 3bd0A1 HIS 240 H -0.55 0.40 0.03 -0.55 8.41 7.75 3bd0A1 HIS 240 HA -0.15 0.15 0.38 -0.75 4.63 4.25 3bd0A1 HIS 240 HB2 0.14 0.04 -0.12 -0.04 3.26 3.29 3bd0A1 HIS 240 HB3 0.00 -0.04 0.14 -0.04 3.20 3.26 3bd0A1 HIS 240 HD2 -0.06 -0.06 0.00 -0.04 6.97 6.81 3bd0A1 HIS 240 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.63 3bd0A1 ASN 241 H -0.30 0.01 -0.33 -0.55 8.53 7.36 3bd0A1 ASN 241 HA -0.49 0.03 0.37 -0.75 4.76 3.91 3bd0A1 ASN 241 HB2 -0.26 0.05 -0.02 -0.04 2.88 2.61 3bd0A1 ASN 241 HB3 -0.25 -0.02 -0.05 -0.04 2.79 2.43 3bd0A1 ASN 241 HD21 0.16 -0.11 -0.17 -0.04 7.03 6.87 3bd0A1 ASN 241 HD22 0.23 0.09 -0.14 -0.04 7.74 7.87 3bd0A1 THR 242 H -0.59 0.05 0.10 -0.55 8.28 7.30 3bd0A1 THR 242 HA -0.25 0.20 0.35 -0.75 4.39 3.94 3bd0A1 THR 242 HB -0.25 0.01 0.22 -0.04 4.32 4.26 3bd0A1 THR 242 HG23 -0.43 0.06 0.08 -0.04 1.22 0.89 3bd0A1 ILE 243 H -0.19 0.60 0.05 -0.55 8.25 8.16 3bd0A1 ILE 243 HA -0.11 0.22 0.63 -0.75 4.18 4.16 3bd0A1 ILE 243 HB -0.17 0.00 0.10 -0.04 1.89 1.79 3bd0A1 ILE 243 HG12 -0.18 -0.11 -0.44 -0.04 1.49 0.71 3bd0A1 ILE 243 HG13 -0.18 0.18 -0.25 -0.04 1.21 0.92 3bd0A1 ILE 243 HG23 -0.47 -0.02 -0.12 -0.04 0.93 0.28 3bd0A1 ILE 243 HD13 -0.23 0.00 -0.11 -0.04 0.88 0.50 3bd0A1 CYS 244 H 0.01 0.32 0.10 -0.55 8.50 8.39 3bd0A1 CYS 244 HA -0.07 0.08 0.44 -0.75 4.58 4.28 3bd0A1 CYS 244 HB2 0.20 0.01 0.28 -0.04 2.97 3.42 3bd0A1 CYS 244 HB3 0.33 0.04 0.08 -0.04 2.97 3.38 3bd0A1 GLY 245 H 0.04 0.14 -0.13 -0.55 8.43 7.93 3bd0A1 GLY 245 HA2 0.04 0.14 0.61 -0.51 4.01 4.29 3bd0A1 GLY 245 HA3 0.09 0.19 0.46 -0.51 4.01 4.24 3bd0A1 ARG 246 H -0.10 0.58 -0.49 -0.55 8.46 7.89 3bd0A1 ARG 246 HA 0.10 0.00 0.28 -0.75 4.34 3.97 3bd0A1 ARG 246 HB2 -0.16 -0.06 0.08 -0.04 1.90 1.72 3bd0A1 ARG 246 HB3 -0.13 0.04 0.10 -0.04 1.80 1.76 3bd0A1 ARG 246 HG2 -0.28 0.17 0.06 -0.04 1.67 1.57 3bd0A1 ARG 246 HG3 -0.76 -0.05 -0.12 -0.04 1.67 0.71 3bd0A1 ARG 246 HD2 -0.26 -0.07 -0.00 -0.04 3.22 2.85 3bd0A1 ARG 246 HD3 -0.20 0.03 0.03 -0.04 3.22 3.04 3bd0A1 HIS 247 H -0.06 0.16 -0.35 -0.55 8.41 7.62 3bd0A1 HIS 247 HA 0.06 0.15 0.87 -0.75 4.63 4.95 3bd0A1 HIS 247 HB2 -0.01 0.11 0.06 -0.04 3.26 3.39 3bd0A1 HIS 247 HB3 0.00 -0.08 0.02 -0.04 3.20 3.10 3bd0A1 HIS 247 HD2 -0.04 0.08 0.04 -0.04 6.97 7.00 3bd0A1 HIS 247 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 3bd0A1 PRO 248 HA 0.04 0.03 0.50 -0.51 4.44 4.50 3bd0A1 PRO 248 HB2 0.04 0.09 0.05 -0.04 2.28 2.41 3bd0A1 PRO 248 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 3bd0A1 PRO 248 HG2 0.05 0.15 0.06 -0.04 2.03 2.24 3bd0A1 PRO 248 HG3 0.03 -0.01 -0.16 -0.04 2.03 1.85 3bd0A1 PRO 248 HD2 0.07 -0.05 0.02 -0.04 3.68 3.67 3bd0A1 PRO 248 HD3 0.11 0.16 0.06 -0.04 3.65 3.93 3bd0A1 ILE 249 H 0.02 0.60 -0.30 -0.55 8.25 8.01 3bd0A1 ILE 249 HA -0.09 0.03 0.28 -0.75 4.18 3.65 3bd0A1 ILE 249 HB -0.06 0.04 -0.06 -0.04 1.89 1.77 3bd0A1 ILE 249 HG12 -0.02 -0.03 -0.13 -0.04 1.49 1.27 3bd0A1 ILE 249 HG13 0.01 0.29 -0.05 -0.04 1.21 1.42 3bd0A1 ILE 249 HG23 -0.57 -0.01 -0.16 -0.04 0.93 0.15 3bd0A1 ILE 249 HD13 -0.02 -0.03 -0.24 -0.04 0.88 0.55 3bd0A1 GLY 250 H 0.07 0.30 -0.37 -0.55 8.43 7.88 3bd0A1 GLY 250 HA2 0.07 -0.04 0.39 -0.51 4.01 3.92 3bd0A1 GLY 250 HA3 0.12 0.07 0.29 -0.51 4.01 3.98 3bd0A1 VAL 251 H 0.07 0.61 -0.12 -0.55 8.24 8.24 3bd0A1 VAL 251 HA 0.11 0.11 0.46 -0.75 4.13 4.05 3bd0A1 VAL 251 HB 0.07 0.10 0.11 -0.04 2.12 2.35 3bd0A1 VAL 251 HG13 0.30 -0.02 -0.28 -0.04 0.97 0.92 3bd0A1 VAL 251 HG23 0.12 0.03 -0.03 -0.04 0.95 1.03 3bd0A1 LEU 252 H -0.03 0.67 -0.11 -0.55 8.37 8.36 3bd0A1 LEU 252 HA -0.14 0.02 0.32 -0.75 4.35 3.79 3bd0A1 LEU 252 HB2 -0.07 -0.00 0.03 -0.04 1.64 1.56 3bd0A1 LEU 252 HB3 -0.11 0.09 0.11 -0.04 1.64 1.69 3bd0A1 LEU 252 HG -0.11 -0.01 -0.32 -0.04 1.64 1.15 3bd0A1 LEU 252 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 3bd0A1 LEU 252 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.64 3bd0A1 LEU 253 H -0.10 0.68 -0.10 -0.55 8.37 8.29 3bd0A1 LEU 253 HA -0.10 0.03 0.27 -0.75 4.35 3.80 3bd0A1 LEU 253 HB2 -0.08 0.07 0.06 -0.04 1.64 1.65 3bd0A1 LEU 253 HB3 -0.07 -0.09 -0.15 -0.04 1.64 1.28 3bd0A1 LEU 253 HG -0.25 0.04 -0.04 -0.04 1.64 1.35 3bd0A1 LEU 253 HD13 -0.46 -0.02 -0.21 -0.04 0.93 0.20 3bd0A1 LEU 253 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.54 3bd0A1 ASN 254 H -0.01 0.56 -0.25 -0.55 8.53 8.29 3bd0A1 ASN 254 HA 0.00 -0.03 0.50 -0.75 4.76 4.47 3bd0A1 ASN 254 HB2 0.05 0.20 0.17 -0.04 2.88 3.26 3bd0A1 ASN 254 HB3 0.03 -0.05 -0.00 -0.04 2.79 2.72 3bd0A1 ASN 254 HD21 0.07 -0.14 -0.28 -0.04 7.03 6.63 3bd0A1 ASN 254 HD22 0.07 0.21 -0.44 -0.04 7.74 7.55 3bd0A1 ALA 255 H -0.02 0.64 -0.03 -0.55 8.40 8.44 3bd0A1 ALA 255 HA -0.02 0.06 0.37 -0.75 4.34 4.00 3bd0A1 ALA 255 HB3 -0.11 0.01 0.05 -0.04 1.41 1.33 3bd0A1 ILE 256 H -0.07 0.51 -0.25 -0.55 8.25 7.89 3bd0A1 ILE 256 HA -0.06 0.05 0.37 -0.75 4.18 3.79 3bd0A1 ILE 256 HB -0.06 0.07 0.11 -0.04 1.89 1.97 3bd0A1 ILE 256 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 3bd0A1 ILE 256 HG13 -0.10 0.21 -0.08 -0.04 1.21 1.20 3bd0A1 ILE 256 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3bd0A1 ILE 256 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.61 3bd0A1 THR 257 H -0.03 0.54 -0.04 -0.55 8.28 8.20 3bd0A1 THR 257 HA -0.02 0.07 0.46 -0.75 4.39 4.14 3bd0A1 THR 257 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 3bd0A1 THR 257 HG23 -0.01 0.01 0.15 -0.04 1.22 1.33 3bd0A1 GLU 258 H -0.02 0.52 -0.27 -0.55 8.60 8.29 3bd0A1 GLU 258 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 3bd0A1 GLU 258 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3bd0A1 GLU 258 HB3 -0.02 0.19 0.07 -0.04 1.99 2.19 3bd0A1 GLU 258 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3bd0A1 GLU 258 HG3 -0.02 0.01 -0.12 -0.04 2.34 2.17 3bd0A1 LEU 259 H -0.03 0.39 -0.37 -0.55 8.37 7.81 3bd0A1 LEU 259 HA -0.02 0.07 0.59 -0.75 4.35 4.23 3bd0A1 LEU 259 HB2 -0.04 0.14 0.06 -0.04 1.64 1.76 3bd0A1 LEU 259 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.51 3bd0A1 LEU 259 HG -0.04 0.15 -0.00 -0.04 1.64 1.70 3bd0A1 LEU 259 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 3bd0A1 LEU 259 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 3bd0A1 GLN 260 H -0.02 0.42 -0.05 -0.55 8.47 8.28 3bd0A1 GLN 260 HA -0.01 0.25 0.57 -0.75 4.36 4.41 3bd0A1 GLN 260 HB2 -0.01 0.08 0.22 -0.04 2.15 2.40 3bd0A1 GLN 260 HB3 -0.00 -0.07 0.07 -0.04 2.02 1.97 3bd0A1 GLN 260 HG2 -0.00 0.05 0.09 -0.04 2.40 2.49 3bd0A1 GLN 260 HG3 -0.01 0.17 0.04 -0.04 2.39 2.55 3bd0A1 GLN 260 HE21 0.00 0.05 0.02 -0.04 6.97 6.99 3bd0A1 GLN 260 HE22 0.00 -0.01 0.05 -0.04 7.69 7.68 3bd0A1 LYS 261 H -0.01 0.42 -0.33 -0.55 8.42 7.95 3bd0A1 LYS 261 HA -0.01 0.00 0.43 -0.75 4.32 3.99 3bd0A1 LYS 261 HB2 -0.01 0.22 0.11 -0.04 1.87 2.15 3bd0A1 LYS 261 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.73 3bd0A1 LYS 261 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.42 3bd0A1 LYS 261 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 3bd0A1 LYS 261 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 3bd0A1 LYS 261 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 3bd0A1 LYS 261 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 3bd0A1 LYS 261 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3bd0A1 ASN 262 H -0.01 0.35 -0.68 -0.55 8.53 7.64 3bd0A1 ASN 262 HA -0.01 0.14 0.88 -0.75 4.76 5.02 3bd0A1 ASN 262 HB2 -0.01 0.07 0.13 -0.04 2.88 3.03 3bd0A1 ASN 262 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.87 3bd0A1 ASN 262 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3bd0A1 ASN 262 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 3bd0A1 GLY 263 H -0.00 0.47 -0.25 -0.55 8.43 8.11 3bd0A1 GLY 263 HA2 0.00 0.00 0.29 -0.51 4.01 3.79 3bd0A1 GLY 263 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 3bd0A1 MET 264 H -0.00 0.26 -0.25 -0.55 8.47 7.93 3bd0A1 MET 264 HA 0.01 0.08 0.61 -0.75 4.52 4.47 3bd0A1 MET 264 HB2 -0.01 -0.02 -0.15 -0.04 2.15 1.94 3bd0A1 MET 264 HB3 -0.01 -0.00 -0.02 -0.04 2.03 1.96 3bd0A1 MET 264 HG2 -0.00 -0.00 -0.04 -0.04 2.63 2.55 3bd0A1 MET 264 HG3 -0.01 0.07 -0.07 -0.04 2.56 2.51 3bd0A1 MET 264 HE3 -0.01 0.02 -0.00 -0.04 2.10 2.07 3bd0A1 ASN 265 H 0.03 0.32 0.22 -0.55 8.53 8.56 3bd0A1 ASN 265 HA 0.04 0.15 0.90 -0.75 4.76 5.09 3bd0A1 ASN 265 HB2 0.13 -0.08 0.13 -0.04 2.88 3.03 3bd0A1 ASN 265 HB3 0.09 -0.02 0.03 -0.04 2.79 2.86 3bd0A1 ASN 265 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 3bd0A1 ASN 265 HD22 0.04 -0.09 0.05 -0.04 7.74 7.70 3bd0A1 MET 266 H 0.04 0.27 0.19 -0.55 8.47 8.43 3bd0A1 MET 266 HA -0.18 0.30 0.99 -0.75 4.52 4.87 3bd0A1 MET 266 HB2 -0.03 -0.06 -0.08 -0.04 2.15 1.95 3bd0A1 MET 266 HB3 -0.08 0.05 -0.01 -0.04 2.03 1.95 3bd0A1 MET 266 HG2 -0.09 0.05 -0.22 -0.04 2.63 2.34 3bd0A1 MET 266 HG3 -0.03 -0.12 -0.76 -0.04 2.56 1.61 3bd0A1 MET 266 HE3 -0.03 0.03 -0.21 -0.04 2.10 1.85 3bd0A1 SER 267 H -0.12 0.44 0.27 -0.55 8.46 8.50 3bd0A1 SER 267 HA 0.04 0.19 0.72 -0.75 4.49 4.69 3bd0A1 SER 267 HB2 0.05 0.06 0.04 -0.04 3.95 4.05 3bd0A1 SER 267 HB3 0.10 0.01 0.04 -0.04 3.93 4.05 3bd0A1 PHE 268 H 0.11 0.27 0.16 -0.55 8.34 8.33 3bd0A1 PHE 268 HA -0.14 0.29 1.03 -0.75 4.62 5.05 3bd0A1 PHE 268 HB2 -0.13 -0.00 -0.02 -0.04 3.15 2.95 3bd0A1 PHE 268 HB3 -0.13 -0.02 -0.04 -0.04 3.06 2.82 3bd0A1 PHE 268 HD2 -0.33 -0.03 -0.40 -0.04 7.28 6.48 3bd0A1 PHE 268 HE2 -1.08 -0.05 -0.38 -0.04 7.38 5.83 3bd0A1 PHE 268 HZ -0.43 -0.07 -0.28 -0.04 7.32 6.50 3bd0A1 SER 269 H -0.69 0.65 0.24 -0.55 8.46 8.10 3bd0A1 SER 269 HA 0.05 0.13 0.80 -0.75 4.49 4.71 3bd0A1 SER 269 HB2 -0.17 0.02 0.07 -0.04 3.95 3.83 3bd0A1 SER 269 HB3 -0.05 0.06 -0.08 -0.04 3.93 3.82 3bd0A1 PHE 270 H 0.27 0.15 0.07 -0.55 8.34 8.28 3bd0A1 PHE 270 HA 0.09 0.08 0.95 -0.75 4.62 4.99 3bd0A1 PHE 270 HB2 0.01 0.00 0.06 -0.04 3.15 3.19 3bd0A1 PHE 270 HB3 -0.00 -0.00 -0.03 -0.04 3.06 2.98 3bd0A1 PHE 270 HD2 0.05 0.04 -0.24 -0.04 7.28 7.09 3bd0A1 PHE 270 HE2 -0.04 0.06 -0.13 -0.04 7.38 7.24 3bd0A1 PHE 270 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.08 3bd0A1 LEU 271 H 0.11 0.84 0.52 -0.55 8.37 9.29 3bd0A1 LEU 271 HA 0.03 0.19 0.82 -0.75 4.35 4.64 3bd0A1 LEU 271 HB2 0.04 0.02 -0.01 -0.04 1.64 1.64 3bd0A1 LEU 271 HB3 0.08 -0.01 0.02 -0.04 1.64 1.69 3bd0A1 LEU 271 HG 0.03 0.02 -0.00 -0.04 1.64 1.65 3bd0A1 LEU 271 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.61 3bd0A1 LEU 271 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.76 3bd0A1 ASN 272 H 0.05 0.24 0.28 -0.55 8.53 8.55 3bd0A1 ASN 272 HA -0.13 0.16 0.68 -0.75 4.76 4.71 3bd0A1 ASN 272 HB2 -0.92 0.17 -0.15 -0.04 2.88 1.93 3bd0A1 ASN 272 HB3 -0.21 -0.06 0.02 -0.04 2.79 2.50 3bd0A1 ASN 272 HD21 -0.09 -0.02 -0.23 -0.04 7.03 6.65 3bd0A1 ASN 272 HD22 -0.09 -0.11 -0.22 -0.04 7.74 7.29 3bd0A1 TYR 273 H 0.01 0.30 0.19 -0.55 8.29 8.24 3bd0A1 TYR 273 HA -0.11 0.26 1.05 -0.75 4.56 5.00 3bd0A1 TYR 273 HB2 -0.15 0.02 -0.13 -0.04 3.06 2.75 3bd0A1 TYR 273 HB3 -0.09 0.01 0.07 -0.04 2.98 2.92 3bd0A1 TYR 273 HD2 -0.20 0.01 -0.12 -0.04 7.15 6.80 3bd0A1 TYR 273 HE2 -0.13 -0.06 -0.11 -0.04 6.85 6.51 3bd0A1 ALA 274 H -0.59 0.71 0.43 -0.55 8.40 8.40 3bd0A1 ALA 274 HA -0.19 0.18 0.93 -0.75 4.34 4.50 3bd0A1 ALA 274 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 3bd0A1 GLN 275 H -0.12 0.27 0.18 -0.55 8.47 8.25 3bd0A1 GLN 275 HA -0.39 0.17 1.01 -0.75 4.36 4.39 3bd0A1 GLN 275 HB2 -0.08 0.01 0.03 -0.04 2.15 2.06 3bd0A1 GLN 275 HB3 -0.12 0.03 0.07 -0.04 2.02 1.96 3bd0A1 GLN 275 HG2 -0.18 -0.02 -0.07 -0.04 2.40 2.09 3bd0A1 GLN 275 HG3 -0.21 -0.04 -0.34 -0.04 2.39 1.76 3bd0A1 GLN 275 HE21 0.14 0.25 0.07 -0.04 6.97 7.39 3bd0A1 GLN 275 HE22 0.24 -0.04 -0.14 -0.04 7.69 7.71 3bd0A1 SER 276 H -0.29 0.53 0.32 -0.55 8.46 8.47 3bd0A1 SER 276 HA 0.19 0.08 0.40 -0.75 4.49 4.42 3bd0A1 SER 276 HB2 -0.03 0.02 0.17 -0.04 3.95 4.06 3bd0A1 SER 276 HB3 -0.15 -0.11 0.38 -0.04 3.93 4.00 3bd0A1 SER 277 H -0.05 0.20 -0.11 -0.55 8.46 7.95 3bd0A1 SER 277 HA -0.03 0.16 0.42 -0.75 4.49 4.28 3bd0A1 SER 277 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.91 3bd0A1 SER 277 HB3 0.02 0.18 0.03 -0.04 3.93 4.11 3bd0A1 GLN 278 H -0.10 0.22 0.07 -0.55 8.47 8.11 3bd0A1 GLN 278 HA -0.14 0.13 0.87 -0.75 4.36 4.47 3bd0A1 GLN 278 HB2 -0.34 0.02 0.14 -0.04 2.15 1.92 3bd0A1 GLN 278 HB3 -0.83 0.00 -0.02 -0.04 2.02 1.13 3bd0A1 GLN 278 HG2 -0.19 0.01 -0.30 -0.04 2.40 1.89 3bd0A1 GLN 278 HG3 -0.21 0.04 -0.03 -0.04 2.39 2.15 3bd0A1 GLN 278 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 3bd0A1 GLN 278 HE22 -0.06 -0.00 -0.08 -0.04 7.69 7.50 3bd0A1 CYS 279 H -0.09 0.18 0.04 -0.55 8.50 8.09 3bd0A1 CYS 279 HA -0.08 0.02 0.39 -0.75 4.58 4.15 3bd0A1 CYS 279 HB2 -0.42 -0.05 -0.05 -0.04 2.97 2.41 3bd0A1 CYS 279 HB3 -0.40 0.10 -0.16 -0.04 2.97 2.47 3bd0A1 ARG 280 H -0.11 0.00 0.26 -0.55 8.46 8.07 3bd0A1 ARG 280 HA -0.16 0.08 1.01 -0.75 4.34 4.52 3bd0A1 ARG 280 HB2 -0.06 0.03 0.10 -0.04 1.90 1.92 3bd0A1 ARG 280 HB3 -0.07 0.03 0.01 -0.04 1.80 1.73 3bd0A1 ARG 280 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 3bd0A1 ARG 280 HG3 -0.00 0.04 -0.25 -0.04 1.67 1.42 3bd0A1 ARG 280 HD2 -0.05 0.01 0.00 -0.04 3.22 3.13 3bd0A1 ARG 280 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 3bd0A1 ASN 281 H -0.08 -0.02 0.21 -0.55 8.53 8.09 3bd0A1 ASN 281 HA -0.26 0.34 0.99 -0.75 4.76 5.07 3bd0A1 ASN 281 HB2 0.07 -0.16 0.05 -0.04 2.88 2.80 3bd0A1 ASN 281 HB3 0.08 0.04 0.21 -0.04 2.79 3.08 3bd0A1 ASN 281 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 3bd0A1 ASN 281 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3bd0A1 TRP 282 H 0.19 0.20 0.17 -0.55 7.97 7.99 3bd0A1 TRP 282 HA 0.34 0.15 0.44 -0.75 4.62 4.80 3bd0A1 TRP 282 HB2 0.06 0.01 0.11 -0.04 3.23 3.36 3bd0A1 TRP 282 HB3 0.06 0.05 0.12 -0.04 3.23 3.42 3bd0A1 TRP 282 HD1 0.04 -0.02 0.10 -0.04 7.22 7.30 3bd0A1 TRP 282 HE1 0.04 0.03 0.03 -0.04 10.20 10.26 3bd0A1 TRP 282 HE3 0.12 -0.03 0.03 -0.04 7.59 7.67 3bd0A1 TRP 282 HZ2 0.15 0.01 0.00 -0.04 7.44 7.56 3bd0A1 TRP 282 HZ3 0.19 0.20 0.02 -0.04 7.13 7.51 3bd0A1 TRP 282 HH2 0.27 0.03 0.01 -0.04 7.19 7.46 3bd0A1 GLN 283 H 0.20 -0.01 -0.20 -0.55 8.47 7.91 3bd0A1 GLN 283 HA 0.14 0.20 0.83 -0.75 4.36 4.77 3bd0A1 GLN 283 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 3bd0A1 GLN 283 HB3 0.07 0.04 0.14 -0.04 2.02 2.23 3bd0A1 GLN 283 HG2 0.09 0.06 -0.04 -0.04 2.40 2.47 3bd0A1 GLN 283 HG3 0.14 -0.09 -0.07 -0.04 2.39 2.33 3bd0A1 GLN 283 HE21 0.04 0.03 -0.00 -0.04 6.97 6.99 3bd0A1 GLN 283 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 3bd0A1 ASP 284 H 0.17 0.15 -0.31 -0.55 8.40 7.86 3bd0A1 ASP 284 HA 0.10 0.14 0.67 -0.75 4.63 4.78 3bd0A1 ASP 284 HB2 0.07 0.15 0.12 -0.04 2.71 3.01 3bd0A1 ASP 284 HB3 0.05 0.03 0.06 -0.04 2.70 2.81 3bd0A1 SER 285 H 0.13 0.24 0.15 -0.55 8.46 8.43 3bd0A1 SER 285 HA 0.49 0.13 0.35 -0.75 4.49 4.70 3bd0A1 SER 285 HB2 0.31 0.30 0.31 -0.04 3.95 4.82 3bd0A1 SER 285 HB3 0.14 -0.04 -0.06 -0.04 3.93 3.93 3bd0A1 SER 286 H 0.37 0.51 0.31 -0.55 8.46 9.11 3bd0A1 SER 286 HA 0.06 0.13 0.68 -0.75 4.49 4.61 3bd0A1 SER 286 HB2 -0.05 -0.12 0.17 -0.04 3.95 3.92 3bd0A1 SER 286 HB3 0.03 0.01 -0.27 -0.04 3.93 3.66 3bd0A1 VAL 287 H -0.17 0.12 0.27 -0.55 8.24 7.92 3bd0A1 VAL 287 HA -0.35 0.46 1.08 -0.75 4.13 4.57 3bd0A1 VAL 287 HB -0.29 -0.08 0.12 -0.04 2.12 1.83 3bd0A1 VAL 287 HG13 -0.64 0.04 -0.07 -0.04 0.97 0.26 3bd0A1 VAL 287 HG23 -0.34 -0.00 -0.05 -0.04 0.95 0.51 3bd0A1 SER 288 H -0.32 0.51 0.08 -0.55 8.46 8.18 3bd0A1 SER 288 HA -0.65 0.23 1.04 -0.75 4.49 4.36 3bd0A1 SER 288 HB2 0.00 -0.26 0.12 -0.04 3.95 3.77 3bd0A1 SER 288 HB3 -0.23 0.08 0.06 -0.04 3.93 3.79 3bd0A1 TYR 289 H -0.52 0.82 0.40 -0.55 8.29 8.44 3bd0A1 TYR 289 HA -0.02 0.05 0.99 -0.75 4.56 4.82 3bd0A1 TYR 289 HB2 -0.15 -0.01 0.06 -0.04 3.06 2.92 3bd0A1 TYR 289 HB3 -0.05 0.04 0.05 -0.04 2.98 2.98 3bd0A1 TYR 289 HD2 -0.08 -0.01 -0.13 -0.04 7.15 6.89 3bd0A1 TYR 289 HE2 -0.06 0.02 -0.14 -0.04 6.85 6.62 3bd0A1 ALA 290 H 0.01 0.26 0.16 -0.55 8.40 8.29 3bd0A1 ALA 290 HA -0.05 0.34 1.02 -0.75 4.34 4.89 3bd0A1 ALA 290 HB3 -0.57 -0.01 -0.01 -0.04 1.41 0.78 3bd0A1 ALA 291 H 0.12 0.50 0.31 -0.55 8.40 8.78 3bd0A1 ALA 291 HA 0.16 0.43 1.00 -0.75 4.34 5.18 3bd0A1 ALA 291 HB3 0.05 -0.04 -0.01 -0.04 1.41 1.38 3bd0A1 GLY 292 H 0.08 0.58 0.42 -0.55 8.43 8.96 3bd0A1 GLY 292 HA2 -0.16 0.13 0.96 -0.51 4.01 4.43 3bd0A1 GLY 292 HA3 -0.31 -0.02 0.33 -0.51 4.01 3.49 3bd0A1 ALA 293 H -0.70 0.57 0.37 -0.55 8.40 8.09 3bd0A1 ALA 293 HA -0.47 0.23 1.19 -0.75 4.34 4.54 3bd0A1 ALA 293 HB3 -0.27 0.03 0.10 -0.04 1.41 1.23 3bd0A1 LEU 294 H -0.33 0.67 0.35 -0.55 8.37 8.51 3bd0A1 LEU 294 HA -0.34 0.23 1.07 -0.75 4.35 4.56 3bd0A1 LEU 294 HB2 0.20 -0.05 -0.01 -0.04 1.64 1.74 3bd0A1 LEU 294 HB3 -0.05 -0.12 0.16 -0.04 1.64 1.59 3bd0A1 LEU 294 HG -0.08 0.08 -0.33 -0.04 1.64 1.27 3bd0A1 LEU 294 HD13 0.03 0.02 -0.21 -0.04 0.93 0.73 3bd0A1 LEU 294 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 3bd0A1 THR 295 H -0.18 0.59 0.35 -0.55 8.28 8.49 3bd0A1 THR 295 HA -0.17 0.18 0.94 -0.75 4.39 4.59 3bd0A1 THR 295 HB -0.22 -0.10 0.08 -0.04 4.32 4.04 3bd0A1 THR 295 HG23 -0.08 0.06 -0.09 -0.04 1.22 1.07 3bd0A1 VAL 296 H -0.20 0.27 0.23 -0.55 8.24 7.99 3bd0A1 VAL 296 HA -0.31 0.26 1.14 -0.75 4.13 4.45 3bd0A1 VAL 296 HB -0.08 0.04 0.10 -0.04 2.12 2.13 3bd0A1 VAL 296 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 3bd0A1 VAL 296 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.68 3bd0A1 HIS 297 H -0.04 0.38 0.22 -0.55 8.41 8.43 3bd0A1 HIS 297 HA -0.01 0.21 0.66 -0.75 4.63 4.73 3bd0A1 HIS 297 HB2 -0.01 0.09 0.00 -0.04 3.26 3.31 3bd0A1 HIS 297 HB3 -0.01 -0.05 0.00 -0.04 3.20 3.10 3bd0A1 HIS 297 HD2 -0.01 -0.06 -0.39 -0.04 6.97 6.45 3bd0A1 HIS 297 HE1 -0.03 0.03 -0.14 -0.04 7.75 7.56