============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 9 0.900 -7.140 -5.596 -0.726 -99.200 -91.000 TYR 12 0.840 -12.881 1.199 -6.930 -99.200 -91.000 TYR 19 0.840 -16.024 7.922 -8.910 -99.200 -91.000 TRP 22 1.040 -17.581 2.525 -7.629 -99.200 -91.000 TRP6 22 1.020 -17.880 0.337 -8.482 -99.200 -91.000 TYR 36 0.840 -8.565 -9.549 2.360 -99.200 -91.000 PHE 49 1.000 -7.714 8.016 -2.697 -99.200 -91.000 TYR 65 0.840 -4.118 -6.449 11.625 -99.200 -91.000 TRP 80 1.040 0.342 12.292 10.039 -99.200 -91.000 TRP6 80 1.020 0.909 10.135 9.249 -99.200 -91.000 TYR 87 0.840 -0.648 18.384 4.992 -99.200 -91.000 TRP 103 1.040 4.036 -7.184 15.895 -99.200 -91.000 TRP6 103 1.020 4.645 -8.510 17.755 -99.200 -91.000 TYR 111 0.840 8.861 12.922 1.173 -99.200 -91.000 PHE 113 1.000 5.233 9.922 -3.636 -99.200 -91.000 PHE 127 1.000 7.780 8.420 1.881 -99.200 -91.000 TYR 129 0.840 10.072 5.304 8.956 -99.200 -91.000 PHE 138 1.000 12.597 -0.213 17.913 -99.200 -91.000 HIS 140 0.900 13.281 0.924 10.621 -99.200 -91.000 HIS 145 0.900 -2.608 4.610 -5.097 -99.200 -91.000 PHE 172 1.000 11.665 8.996 5.302 -99.200 -91.000 TYR 183 0.840 15.138 -8.317 8.305 -99.200 -91.000 TYR 205 0.840 9.541 -6.476 -12.263 -99.200 -91.000 PHE 209 1.000 12.113 -5.191 -8.029 -99.200 -91.000 TYR 219 0.840 7.460 -11.224 -8.031 -99.200 -91.000 HIS 222 0.900 -4.826 -14.249 -10.446 -99.200 -91.000 TRP 226 1.040 -7.076 -3.005 -11.962 -99.200 -91.000 TRP6 226 1.020 -7.162 -2.527 -14.279 -99.200 -91.000 TYR 236 0.840 -19.868 -0.999 -13.504 -99.200 -91.000 PHE 238 1.000 -10.832 1.171 -16.662 -99.200 -91.000 TYR 245 0.840 2.529 -9.194 -9.459 -99.200 -91.000 TYR 248 0.840 5.464 -4.897 -7.957 -99.200 -91.000 HIS 255 0.900 18.464 0.404 5.183 -99.200 -91.000 TYR 260 0.840 10.934 -17.466 0.833 -99.200 -91.000 TRP 273 1.040 -19.797 -5.983 -2.517 -99.200 -91.000 TRP6 273 1.020 -19.576 -4.025 -3.829 -99.200 -91.000 TRP 278 1.040 -25.101 6.610 -13.487 -99.200 -91.000 TRP6 278 1.020 -25.529 8.784 -12.662 -99.200 -91.000 PHE 279 1.000 -33.264 6.353 -12.353 -99.200 -91.000 TYR 282 0.840 -24.623 -1.996 -12.838 -99.200 -91.000 TYR 284 0.840 -19.951 -4.568 -8.631 -99.200 -91.000 TYR 287 0.840 -13.292 -9.204 0.836 -99.200 -91.000 HIS 290 0.900 -5.227 -2.252 -7.662 -99.200 -91.000 TYR 291 0.840 -8.064 -10.517 -7.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddsA1 ASN 7 HA 0.01 -0.02 0.15 -0.75 4.76 4.15 2ddsA1 ASN 7 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 2ddsA1 ASN 7 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 2ddsA1 ASN 7 HD21 0.13 0.04 0.02 -0.04 7.03 7.17 2ddsA1 ASN 7 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 2ddsA1 ASP 8 H -0.03 0.27 0.10 -0.55 8.40 8.18 2ddsA1 ASP 8 HA -0.03 -0.03 0.33 -0.75 4.63 4.15 2ddsA1 ASP 8 HB2 -0.00 0.24 0.05 -0.04 2.71 2.96 2ddsA1 ASP 8 HB3 -0.00 0.06 0.25 -0.04 2.70 2.96 2ddsA1 THR 9 H -0.02 0.22 -0.25 -0.55 8.28 7.68 2ddsA1 THR 9 HA -0.03 0.21 0.92 -0.75 4.39 4.73 2ddsA1 THR 9 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 2ddsA1 THR 9 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.97 2ddsA1 LEU 10 H -0.06 0.70 0.28 -0.55 8.37 8.74 2ddsA1 LEU 10 HA -0.02 0.16 0.94 -0.75 4.35 4.68 2ddsA1 LEU 10 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.41 2ddsA1 LEU 10 HB3 -0.12 -0.00 0.10 -0.04 1.64 1.58 2ddsA1 LEU 10 HG -0.01 -0.02 -0.36 -0.04 1.64 1.20 2ddsA1 LEU 10 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2ddsA1 LEU 10 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 2ddsA1 LYS 11 H 0.07 0.18 0.17 -0.55 8.42 8.29 2ddsA1 LYS 11 HA 0.04 0.42 1.13 -0.75 4.32 5.16 2ddsA1 LYS 11 HB2 0.10 -0.12 0.26 -0.04 1.87 2.07 2ddsA1 LYS 11 HB3 0.07 0.07 0.08 -0.04 1.79 1.97 2ddsA1 LYS 11 HG2 0.06 -0.08 -0.25 -0.04 1.46 1.15 2ddsA1 LYS 11 HG3 0.07 0.12 -0.00 -0.04 1.46 1.61 2ddsA1 LYS 11 HD2 0.05 0.12 0.07 -0.04 1.69 1.89 2ddsA1 LYS 11 HD3 0.05 -0.05 -0.09 -0.04 1.68 1.55 2ddsA1 LYS 11 HE2 0.05 0.05 -0.06 -0.04 2.99 3.00 2ddsA1 LYS 11 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 2ddsA1 VAL 12 H 0.03 0.54 0.29 -0.55 8.24 8.56 2ddsA1 VAL 12 HA 0.03 0.29 1.13 -0.75 4.13 4.83 2ddsA1 VAL 12 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2ddsA1 VAL 12 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 2ddsA1 VAL 12 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 2ddsA1 MET 13 H -0.00 0.60 0.46 -0.55 8.47 8.98 2ddsA1 MET 13 HA 0.03 0.32 1.20 -0.75 4.52 5.32 2ddsA1 MET 13 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2ddsA1 MET 13 HB3 -0.02 0.01 0.10 -0.04 2.03 2.08 2ddsA1 MET 13 HG2 0.05 -0.08 -0.33 -0.04 2.63 2.24 2ddsA1 MET 13 HG3 0.04 0.06 -0.06 -0.04 2.56 2.56 2ddsA1 MET 13 HE3 0.12 -0.00 -0.13 -0.04 2.10 2.04 2ddsA1 THR 14 H 0.04 0.54 0.37 -0.55 8.28 8.69 2ddsA1 THR 14 HA 0.03 0.32 1.02 -0.75 4.39 5.01 2ddsA1 THR 14 HB 0.04 0.04 -0.10 -0.04 4.32 4.26 2ddsA1 THR 14 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2ddsA1 HIS 15 H 0.07 0.61 0.23 -0.55 8.41 8.77 2ddsA1 HIS 15 HA -0.00 0.08 0.64 -0.75 4.63 4.59 2ddsA1 HIS 15 HB2 0.09 0.05 -0.30 -0.04 3.26 3.06 2ddsA1 HIS 15 HB3 0.03 0.01 -0.04 -0.04 3.20 3.17 2ddsA1 HIS 15 HD2 0.04 -0.13 -0.32 -0.04 6.97 6.51 2ddsA1 HIS 15 HE1 -0.01 -0.07 -0.10 -0.04 7.75 7.53 2ddsA1 ASN 16 H 0.07 0.23 0.01 -0.55 8.53 8.29 2ddsA1 ASN 16 HA -0.27 0.03 0.66 -0.75 4.76 4.43 2ddsA1 ASN 16 HB2 -0.49 -0.01 0.08 -0.04 2.88 2.42 2ddsA1 ASN 16 HB3 -0.51 0.02 0.16 -0.04 2.79 2.42 2ddsA1 ASN 16 HD21 -0.41 0.03 -0.04 -0.04 7.03 6.57 2ddsA1 ASN 16 HD22 -0.76 0.00 0.00 -0.04 7.74 6.94 2ddsA1 VAL 17 H -0.23 0.62 0.21 -0.55 8.24 8.29 2ddsA1 VAL 17 HA -0.39 0.21 0.69 -0.75 4.13 3.89 2ddsA1 VAL 17 HB -0.14 0.06 0.05 -0.04 2.12 2.05 2ddsA1 VAL 17 HG13 -0.27 0.04 -0.17 -0.04 0.97 0.52 2ddsA1 VAL 17 HG23 -0.14 0.04 -0.11 -0.04 0.95 0.69 2ddsA1 TYR 18 H -0.06 0.02 -0.23 -0.55 8.29 7.47 2ddsA1 TYR 18 HA -0.11 -0.04 0.32 -0.75 4.56 3.98 2ddsA1 TYR 18 HB2 -0.10 -0.15 -0.07 -0.04 3.06 2.70 2ddsA1 TYR 18 HB3 -0.17 0.27 0.02 -0.04 2.98 3.07 2ddsA1 TYR 18 HD2 -0.28 0.06 0.04 -0.04 7.15 6.93 2ddsA1 TYR 18 HE2 -1.34 0.04 -0.02 -0.04 6.85 5.49 2ddsA1 MET 19 H -0.12 0.42 0.02 -0.55 8.47 8.25 2ddsA1 MET 19 HA -0.16 0.23 1.01 -0.75 4.52 4.85 2ddsA1 MET 19 HB2 -0.09 0.10 0.32 -0.04 2.15 2.44 2ddsA1 MET 19 HB3 -0.05 -0.16 0.10 -0.04 2.03 1.89 2ddsA1 MET 19 HG2 -0.09 0.12 -0.12 -0.04 2.63 2.49 2ddsA1 MET 19 HG3 -0.10 0.04 -0.30 -0.04 2.56 2.16 2ddsA1 MET 19 HE3 -0.06 0.07 -0.10 -0.04 2.10 1.97 2ddsA1 LEU 20 H -0.34 0.25 -0.16 -0.55 8.37 7.57 2ddsA1 LEU 20 HA 0.16 0.04 0.43 -0.75 4.35 4.22 2ddsA1 LEU 20 HB2 -0.13 0.05 -0.01 -0.04 1.64 1.50 2ddsA1 LEU 20 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2ddsA1 LEU 20 HG -0.73 -0.01 -0.06 -0.04 1.64 0.80 2ddsA1 LEU 20 HD13 -0.70 0.02 -0.03 -0.04 0.93 0.18 2ddsA1 LEU 20 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 2ddsA1 SER 21 H 0.08 0.17 0.12 -0.55 8.46 8.29 2ddsA1 SER 21 HA 0.08 -0.02 0.46 -0.75 4.49 4.26 2ddsA1 SER 21 HB2 0.05 0.15 0.08 -0.04 3.95 4.19 2ddsA1 SER 21 HB3 0.06 0.05 0.14 -0.04 3.93 4.14 2ddsA1 THR 22 H 0.05 0.10 0.20 -0.55 8.28 8.08 2ddsA1 THR 22 HA 0.09 0.31 0.16 -0.75 4.39 4.20 2ddsA1 THR 22 HB 0.02 0.08 0.11 -0.04 4.32 4.49 2ddsA1 THR 22 HG23 0.04 0.02 0.08 -0.04 1.22 1.31 2ddsA1 ASN 23 H 0.04 -0.03 -0.43 -0.55 8.53 7.56 2ddsA1 ASN 23 HA 0.00 0.16 0.53 -0.75 4.76 4.69 2ddsA1 ASN 23 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 2ddsA1 ASN 23 HB3 0.00 0.09 0.02 -0.04 2.79 2.86 2ddsA1 ASN 23 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2ddsA1 ASN 23 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2ddsA1 LEU 24 H 0.04 0.11 -0.32 -0.55 8.37 7.66 2ddsA1 LEU 24 HA -0.10 0.23 0.86 -0.75 4.35 4.59 2ddsA1 LEU 24 HB2 0.11 -0.02 0.05 -0.04 1.64 1.74 2ddsA1 LEU 24 HB3 -0.17 0.02 0.01 -0.04 1.64 1.46 2ddsA1 LEU 24 HG 0.01 -0.11 -0.14 -0.04 1.64 1.36 2ddsA1 LEU 24 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2ddsA1 LEU 24 HD23 -0.03 0.05 -0.06 -0.04 0.89 0.81 2ddsA1 TYR 25 H 0.15 0.42 -0.02 -0.55 8.29 8.29 2ddsA1 TYR 25 HA 0.06 0.21 0.77 -0.75 4.56 4.85 2ddsA1 TYR 25 HB2 0.15 -0.00 -0.00 -0.04 3.06 3.16 2ddsA1 TYR 25 HB3 0.39 -0.05 0.01 -0.04 2.98 3.28 2ddsA1 TYR 25 HD2 0.20 -0.05 -0.09 -0.04 7.15 7.17 2ddsA1 TYR 25 HE2 0.18 0.00 -0.05 -0.04 6.85 6.95 2ddsA1 PRO 26 HA -0.00 0.06 0.51 -0.51 4.44 4.50 2ddsA1 PRO 26 HB2 -0.16 -0.01 0.04 -0.04 2.28 2.12 2ddsA1 PRO 26 HB3 -0.08 0.02 0.11 -0.04 2.02 2.04 2ddsA1 PRO 26 HG2 -0.12 0.03 0.00 -0.04 2.03 1.90 2ddsA1 PRO 26 HG3 -0.06 0.19 -0.04 -0.04 2.03 2.08 2ddsA1 PRO 26 HD2 -0.13 0.07 0.05 -0.04 3.68 3.63 2ddsA1 PRO 26 HD3 -0.09 0.23 -0.70 -0.04 3.65 3.06 2ddsA1 ASN 27 H -0.14 0.15 -0.26 -0.55 8.53 7.74 2ddsA1 ASN 27 HA -0.05 0.17 1.17 -0.75 4.76 5.30 2ddsA1 ASN 27 HB2 -0.34 0.01 0.13 -0.04 2.88 2.63 2ddsA1 ASN 27 HB3 -0.18 -0.06 0.14 -0.04 2.79 2.65 2ddsA1 ASN 27 HD21 -0.15 -0.01 -0.01 -0.04 7.03 6.81 2ddsA1 ASN 27 HD22 -0.10 -0.06 0.04 -0.04 7.74 7.58 2ddsA1 TRP 28 H 0.16 0.23 -0.14 -0.55 7.97 7.67 2ddsA1 TRP 28 HA 0.12 0.28 0.85 -0.75 4.62 5.11 2ddsA1 TRP 28 HB2 -0.03 0.06 0.01 -0.04 3.23 3.23 2ddsA1 TRP 28 HB3 -0.09 0.05 0.14 -0.04 3.23 3.29 2ddsA1 TRP 28 HD1 -0.02 -0.03 -0.08 -0.04 7.22 7.05 2ddsA1 TRP 28 HE1 0.16 0.02 -0.06 -0.04 10.20 10.28 2ddsA1 TRP 28 HE3 0.23 0.00 -0.00 -0.04 7.59 7.78 2ddsA1 TRP 28 HZ2 0.35 0.03 -0.05 -0.04 7.44 7.72 2ddsA1 TRP 28 HZ3 -1.01 -0.02 -0.08 -0.04 7.13 5.97 2ddsA1 TRP 28 HH2 -0.16 0.03 -0.02 -0.04 7.19 7.00 2ddsA1 GLY 29 H 0.14 0.11 -0.11 -0.55 8.43 8.03 2ddsA1 GLY 29 HA2 0.03 0.00 0.31 -0.51 4.01 3.83 2ddsA1 GLY 29 HA3 -0.12 0.16 0.29 -0.51 4.01 3.84 2ddsA1 GLN 30 H 0.03 0.06 -0.25 -0.55 8.47 7.76 2ddsA1 GLN 30 HA -0.10 0.24 0.33 -0.75 4.36 4.08 2ddsA1 GLN 30 HB2 0.00 -0.10 0.10 -0.04 2.15 2.12 2ddsA1 GLN 30 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 2ddsA1 GLN 30 HG2 -0.01 0.12 -0.01 -0.04 2.40 2.46 2ddsA1 GLN 30 HG3 -0.05 0.16 0.05 -0.04 2.39 2.52 2ddsA1 GLN 30 HE21 0.20 0.57 -0.03 -0.04 6.97 7.67 2ddsA1 GLN 30 HE22 0.08 0.40 -0.19 -0.04 7.69 7.94 2ddsA1 THR 31 H -0.03 0.07 -0.10 -0.55 8.28 7.67 2ddsA1 THR 31 HA -0.03 0.08 0.41 -0.75 4.39 4.09 2ddsA1 THR 31 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 2ddsA1 THR 31 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.05 2ddsA1 GLU 32 H -0.07 0.04 -0.18 -0.55 8.60 7.85 2ddsA1 GLU 32 HA -0.04 0.08 0.41 -0.75 4.29 3.99 2ddsA1 GLU 32 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 2ddsA1 GLU 32 HB3 -0.15 0.09 0.10 -0.04 1.99 1.98 2ddsA1 GLU 32 HG2 -0.08 0.04 -0.18 -0.04 2.34 2.08 2ddsA1 GLU 32 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 2ddsA1 ARG 33 H -0.27 0.65 -0.11 -0.55 8.46 8.18 2ddsA1 ARG 33 HA -0.20 -0.01 0.50 -0.75 4.34 3.88 2ddsA1 ARG 33 HB2 -0.27 0.07 0.11 -0.04 1.90 1.78 2ddsA1 ARG 33 HB3 -0.15 0.05 0.11 -0.04 1.80 1.76 2ddsA1 ARG 33 HG2 -0.80 -0.06 0.03 -0.04 1.67 0.80 2ddsA1 ARG 33 HG3 -1.16 -0.01 0.04 -0.04 1.67 0.50 2ddsA1 ARG 33 HD2 -0.21 0.31 0.04 -0.04 3.22 3.32 2ddsA1 ARG 33 HD3 -0.92 -0.05 -0.04 -0.04 3.22 2.17 2ddsA1 ALA 34 H -0.08 0.36 -0.36 -0.55 8.40 7.78 2ddsA1 ALA 34 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2ddsA1 ALA 34 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2ddsA1 ASP 35 H -0.03 0.31 -0.26 -0.55 8.40 7.88 2ddsA1 ASP 35 HA -0.00 0.10 0.49 -0.75 4.63 4.47 2ddsA1 ASP 35 HB2 -0.01 0.14 0.19 -0.04 2.71 2.99 2ddsA1 ASP 35 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 2ddsA1 LEU 36 H 0.01 0.49 0.05 -0.55 8.37 8.37 2ddsA1 LEU 36 HA 0.12 0.04 0.38 -0.75 4.35 4.14 2ddsA1 LEU 36 HB2 0.08 -0.00 0.14 -0.04 1.64 1.82 2ddsA1 LEU 36 HB3 0.24 -0.04 -0.02 -0.04 1.64 1.78 2ddsA1 LEU 36 HG -0.02 0.18 -0.01 -0.04 1.64 1.75 2ddsA1 LEU 36 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.67 2ddsA1 LEU 36 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2ddsA1 ILE 37 H 0.11 0.73 -0.09 -0.55 8.25 8.44 2ddsA1 ILE 37 HA -0.05 -0.05 0.41 -0.75 4.18 3.74 2ddsA1 ILE 37 HB 0.02 0.11 0.12 -0.04 1.89 2.10 2ddsA1 ILE 37 HG12 0.18 -0.12 0.00 -0.04 1.49 1.52 2ddsA1 ILE 37 HG13 0.24 0.02 0.12 -0.04 1.21 1.54 2ddsA1 ILE 37 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2ddsA1 ILE 37 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 2ddsA1 GLY 38 H 0.00 0.40 -0.29 -0.55 8.43 7.99 2ddsA1 GLY 38 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.69 2ddsA1 GLY 38 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 2ddsA1 ALA 39 H 0.02 0.28 -0.57 -0.55 8.40 7.59 2ddsA1 ALA 39 HA -0.01 0.16 0.78 -0.75 4.34 4.51 2ddsA1 ALA 39 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 2ddsA1 ALA 40 H -0.05 0.39 -0.24 -0.55 8.40 7.95 2ddsA1 ALA 40 HA 0.08 -0.02 0.43 -0.75 4.34 4.08 2ddsA1 ALA 40 HB3 -0.20 0.01 0.10 -0.04 1.41 1.28 2ddsA1 ASP 41 H 0.07 0.10 0.19 -0.55 8.40 8.22 2ddsA1 ASP 41 HA -0.03 0.19 0.51 -0.75 4.63 4.54 2ddsA1 ASP 41 HB2 0.08 -0.06 0.14 -0.04 2.71 2.83 2ddsA1 ASP 41 HB3 0.04 0.02 0.00 -0.04 2.70 2.72 2ddsA1 TYR 42 H 0.12 0.04 -0.08 -0.55 8.29 7.82 2ddsA1 TYR 42 HA -0.01 0.10 0.31 -0.75 4.56 4.21 2ddsA1 TYR 42 HB2 -0.05 0.01 0.05 -0.04 3.06 3.03 2ddsA1 TYR 42 HB3 -0.03 -0.07 0.09 -0.04 2.98 2.93 2ddsA1 TYR 42 HD2 -0.21 -0.02 -0.20 -0.04 7.15 6.67 2ddsA1 TYR 42 HE2 -0.75 -0.01 -0.12 -0.04 6.85 5.93 2ddsA1 ILE 43 H -0.74 0.15 -0.52 -0.55 8.25 6.59 2ddsA1 ILE 43 HA -0.23 0.11 0.55 -0.75 4.18 3.86 2ddsA1 ILE 43 HB -1.12 -0.12 -0.08 -0.04 1.89 0.53 2ddsA1 ILE 43 HG12 -0.13 0.02 -0.01 -0.04 1.49 1.32 2ddsA1 ILE 43 HG13 -0.15 -0.05 -0.05 -0.04 1.21 0.92 2ddsA1 ILE 43 HG23 -0.24 0.07 -0.21 -0.04 0.93 0.51 2ddsA1 ILE 43 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 2ddsA1 LYS 44 H -0.10 0.31 -0.42 -0.55 8.42 7.66 2ddsA1 LYS 44 HA 0.05 0.10 0.53 -0.75 4.32 4.25 2ddsA1 LYS 44 HB2 -0.03 0.09 0.03 -0.04 1.87 1.93 2ddsA1 LYS 44 HB3 -0.05 -0.11 0.09 -0.04 1.79 1.68 2ddsA1 LYS 44 HG2 -0.07 0.01 -0.05 -0.04 1.46 1.31 2ddsA1 LYS 44 HG3 -0.08 0.18 0.04 -0.04 1.46 1.56 2ddsA1 LYS 44 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 2ddsA1 LYS 44 HD3 -0.05 -0.06 -0.00 -0.04 1.68 1.52 2ddsA1 LYS 44 HE2 -0.04 0.13 -0.37 -0.04 2.99 2.68 2ddsA1 LYS 44 HE3 -0.02 -0.10 -0.06 -0.04 2.99 2.76 2ddsA1 ASN 45 H -0.03 0.13 0.12 -0.55 8.53 8.19 2ddsA1 ASN 45 HA -0.00 0.03 0.31 -0.75 4.76 4.35 2ddsA1 ASN 45 HB2 0.03 0.20 -0.09 -0.04 2.88 2.98 2ddsA1 ASN 45 HB3 0.03 -0.04 0.16 -0.04 2.79 2.89 2ddsA1 ASN 45 HD21 -0.01 -0.03 -0.09 -0.04 7.03 6.86 2ddsA1 ASN 45 HD22 0.01 0.10 -0.23 -0.04 7.74 7.58 2ddsA1 GLN 46 H 0.27 0.10 -0.31 -0.55 8.47 7.99 2ddsA1 GLN 46 HA 0.11 0.13 0.72 -0.75 4.36 4.57 2ddsA1 GLN 46 HB2 0.06 0.00 -0.23 -0.04 2.15 1.95 2ddsA1 GLN 46 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.95 2ddsA1 GLN 46 HG2 0.09 0.17 -0.47 -0.04 2.40 2.15 2ddsA1 GLN 46 HG3 0.00 -0.07 -0.17 -0.04 2.39 2.12 2ddsA1 GLN 46 HE21 0.05 -0.12 -0.15 -0.04 6.97 6.72 2ddsA1 GLN 46 HE22 0.05 0.39 -0.23 -0.04 7.69 7.86 2ddsA1 ASP 47 H 0.14 0.61 0.37 -0.55 8.40 8.97 2ddsA1 ASP 47 HA 0.34 0.12 0.81 -0.75 4.63 5.15 2ddsA1 ASP 47 HB2 0.17 0.15 0.28 -0.04 2.71 3.26 2ddsA1 ASP 47 HB3 0.37 -0.05 0.07 -0.04 2.70 3.04 2ddsA1 VAL 48 H 0.08 0.41 0.39 -0.55 8.24 8.56 2ddsA1 VAL 48 HA 0.01 0.28 0.99 -0.75 4.13 4.66 2ddsA1 VAL 48 HB 0.04 -0.09 0.04 -0.04 2.12 2.06 2ddsA1 VAL 48 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2ddsA1 VAL 48 HG23 0.11 -0.02 -0.26 -0.04 0.95 0.75 2ddsA1 VAL 49 H -0.16 0.72 0.32 -0.55 8.24 8.56 2ddsA1 VAL 49 HA -0.09 0.20 1.13 -0.75 4.13 4.61 2ddsA1 VAL 49 HB -0.36 -0.03 0.04 -0.04 2.12 1.73 2ddsA1 VAL 49 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 2ddsA1 VAL 49 HG23 -0.51 0.02 -0.25 -0.04 0.95 0.17 2ddsA1 ILE 50 H -0.02 0.87 0.46 -0.55 8.25 9.01 2ddsA1 ILE 50 HA -0.01 0.19 0.98 -0.75 4.18 4.59 2ddsA1 ILE 50 HB 0.02 -0.08 0.22 -0.04 1.89 2.01 2ddsA1 ILE 50 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 2ddsA1 ILE 50 HG13 0.01 0.01 -0.15 -0.04 1.21 1.04 2ddsA1 ILE 50 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 2ddsA1 ILE 50 HD13 0.04 0.01 -0.14 -0.04 0.88 0.76 2ddsA1 LEU 51 H -0.02 0.73 0.41 -0.55 8.37 8.94 2ddsA1 LEU 51 HA -0.04 0.25 1.09 -0.75 4.35 4.89 2ddsA1 LEU 51 HB2 -0.05 -0.05 0.09 -0.04 1.64 1.58 2ddsA1 LEU 51 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 2ddsA1 LEU 51 HG -0.06 0.03 -0.33 -0.04 1.64 1.25 2ddsA1 LEU 51 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.67 2ddsA1 LEU 51 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 2ddsA1 ASN 52 H -0.14 0.57 0.42 -0.55 8.53 8.83 2ddsA1 ASN 52 HA -0.17 0.31 1.01 -0.75 4.76 5.16 2ddsA1 ASN 52 HB2 -0.31 -0.14 0.09 -0.04 2.88 2.48 2ddsA1 ASN 52 HB3 -0.54 -0.01 0.09 -0.04 2.79 2.29 2ddsA1 ASN 52 HD21 -0.01 0.12 -0.08 -0.04 7.03 7.02 2ddsA1 ASN 52 HD22 -0.07 0.30 -0.27 -0.04 7.74 7.65 2ddsA1 GLU 53 H -0.40 0.30 0.16 -0.55 8.60 8.11 2ddsA1 GLU 53 HA -1.40 0.11 0.30 -0.75 4.29 2.55 2ddsA1 GLU 53 HB2 -0.21 -0.07 0.03 -0.04 2.09 1.80 2ddsA1 GLU 53 HB3 -0.12 -0.11 0.19 -0.04 1.99 1.90 2ddsA1 GLU 53 HG2 0.04 0.14 0.02 -0.04 2.34 2.49 2ddsA1 GLU 53 HG3 -0.33 -0.03 -0.14 -0.04 2.34 1.80 2ddsA1 VAL 54 H -0.36 0.60 -0.26 -0.55 8.24 7.68 2ddsA1 VAL 54 HA -0.14 0.11 0.63 -0.75 4.13 3.97 2ddsA1 VAL 54 HB -0.07 -0.02 0.01 -0.04 2.12 2.01 2ddsA1 VAL 54 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.68 2ddsA1 VAL 54 HG23 -0.10 0.07 -0.29 -0.04 0.95 0.59 2ddsA1 PHE 55 H -0.16 0.45 -0.62 -0.55 8.34 7.46 2ddsA1 PHE 55 HA 0.01 0.05 0.35 -0.75 4.62 4.27 2ddsA1 PHE 55 HB2 -0.02 0.19 0.13 -0.04 3.15 3.40 2ddsA1 PHE 55 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.90 2ddsA1 PHE 55 HD2 -0.01 -0.00 -0.18 -0.04 7.28 7.05 2ddsA1 PHE 55 HE2 0.05 0.09 -0.18 -0.04 7.38 7.30 2ddsA1 PHE 55 HZ 0.10 0.04 -0.08 -0.04 7.32 7.34 2ddsA1 ASP 56 H 0.11 0.61 -0.07 -0.55 8.40 8.50 2ddsA1 ASP 56 HA 0.08 -0.07 0.39 -0.75 4.63 4.27 2ddsA1 ASP 56 HB2 0.05 0.37 -0.12 -0.04 2.71 2.98 2ddsA1 ASP 56 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2ddsA1 ASN 57 H 0.05 0.12 0.25 -0.55 8.53 8.40 2ddsA1 ASN 57 HA 0.04 0.19 0.35 -0.75 4.76 4.58 2ddsA1 ASN 57 HB2 0.03 -0.09 0.18 -0.04 2.88 2.95 2ddsA1 ASN 57 HB3 0.03 0.06 0.03 -0.04 2.79 2.86 2ddsA1 ASN 57 HD21 0.04 0.09 0.05 -0.04 7.03 7.18 2ddsA1 ASN 57 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 2ddsA1 SER 58 H 0.02 0.04 -0.04 -0.55 8.46 7.94 2ddsA1 SER 58 HA 0.01 0.17 0.40 -0.75 4.49 4.31 2ddsA1 SER 58 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 2ddsA1 SER 58 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 2ddsA1 ALA 59 H 0.00 0.01 -0.23 -0.55 8.40 7.64 2ddsA1 ALA 59 HA -0.01 0.11 0.39 -0.75 4.34 4.07 2ddsA1 ALA 59 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.26 2ddsA1 SER 60 H -0.00 0.52 -0.32 -0.55 8.46 8.11 2ddsA1 SER 60 HA -0.03 0.04 0.38 -0.75 4.49 4.13 2ddsA1 SER 60 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.79 2ddsA1 SER 60 HB3 -0.02 -0.04 -0.17 -0.04 3.93 3.66 2ddsA1 ASP 61 H -0.00 0.48 -0.18 -0.55 8.40 8.15 2ddsA1 ASP 61 HA -0.01 0.06 0.40 -0.75 4.63 4.32 2ddsA1 ASP 61 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 2ddsA1 ASP 61 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.63 2ddsA1 ARG 62 H -0.01 0.31 -0.37 -0.55 8.46 7.83 2ddsA1 ARG 62 HA -0.01 0.05 0.42 -0.75 4.34 4.04 2ddsA1 ARG 62 HB2 -0.01 0.04 0.10 -0.04 1.90 1.99 2ddsA1 ARG 62 HB3 -0.02 0.09 0.16 -0.04 1.80 1.98 2ddsA1 ARG 62 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.43 2ddsA1 ARG 62 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 2ddsA1 ARG 62 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2ddsA1 ARG 62 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2ddsA1 LEU 63 H -0.02 0.49 -0.15 -0.55 8.37 8.14 2ddsA1 LEU 63 HA -0.02 0.14 0.41 -0.75 4.35 4.13 2ddsA1 LEU 63 HB2 -0.03 -0.04 0.15 -0.04 1.64 1.68 2ddsA1 LEU 63 HB3 -0.03 0.09 0.20 -0.04 1.64 1.85 2ddsA1 LEU 63 HG -0.03 0.03 -0.30 -0.04 1.64 1.29 2ddsA1 LEU 63 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.85 2ddsA1 LEU 63 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 2ddsA1 LEU 64 H -0.02 0.61 -0.10 -0.55 8.37 8.32 2ddsA1 LEU 64 HA -0.01 0.04 0.29 -0.75 4.35 3.91 2ddsA1 LEU 64 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 2ddsA1 LEU 64 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 2ddsA1 LEU 64 HG -0.02 0.10 -0.00 -0.04 1.64 1.68 2ddsA1 LEU 64 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 2ddsA1 LEU 64 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 2ddsA1 GLY 65 H -0.01 0.42 -0.46 -0.55 8.43 7.83 2ddsA1 GLY 65 HA2 -0.02 0.01 0.37 -0.51 4.01 3.87 2ddsA1 GLY 65 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2ddsA1 ASN 66 H -0.01 0.49 -0.16 -0.55 8.53 8.30 2ddsA1 ASN 66 HA -0.01 -0.02 0.47 -0.75 4.76 4.44 2ddsA1 ASN 66 HB2 -0.01 0.13 0.18 -0.04 2.88 3.14 2ddsA1 ASN 66 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 2ddsA1 ASN 66 HD21 -0.01 -0.19 -0.28 -0.04 7.03 6.51 2ddsA1 ASN 66 HD22 -0.01 0.28 -0.19 -0.04 7.74 7.78 2ddsA1 LEU 67 H 0.00 0.41 -0.35 -0.55 8.37 7.89 2ddsA1 LEU 67 HA 0.04 0.13 0.66 -0.75 4.35 4.43 2ddsA1 LEU 67 HB2 0.04 0.09 0.01 -0.04 1.64 1.73 2ddsA1 LEU 67 HB3 0.19 -0.07 0.04 -0.04 1.64 1.76 2ddsA1 LEU 67 HG 0.00 0.10 -0.09 -0.04 1.64 1.61 2ddsA1 LEU 67 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.64 2ddsA1 LEU 67 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 2ddsA1 LYS 68 H -0.00 0.30 -0.48 -0.55 8.42 7.68 2ddsA1 LYS 68 HA 0.00 0.17 0.09 -0.75 4.32 3.83 2ddsA1 LYS 68 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 2ddsA1 LYS 68 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.75 2ddsA1 LYS 68 HG2 -0.03 -0.09 -0.01 -0.04 1.46 1.29 2ddsA1 LYS 68 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.27 2ddsA1 LYS 68 HD2 -0.01 0.09 0.03 -0.04 1.69 1.76 2ddsA1 LYS 68 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2ddsA1 LYS 68 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.96 2ddsA1 LYS 68 HE3 -0.03 -0.11 0.01 -0.04 2.99 2.82 2ddsA1 LYS 69 H -0.05 0.18 -0.27 -0.55 8.42 7.74 2ddsA1 LYS 69 HA -0.07 0.02 0.32 -0.75 4.32 3.84 2ddsA1 LYS 69 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.83 2ddsA1 LYS 69 HB3 -0.08 0.02 0.06 -0.04 1.79 1.74 2ddsA1 LYS 69 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2ddsA1 LYS 69 HG3 -0.10 0.03 -0.24 -0.04 1.46 1.11 2ddsA1 LYS 69 HD2 -0.07 0.04 0.05 -0.04 1.69 1.67 2ddsA1 LYS 69 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 2ddsA1 LYS 69 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 2ddsA1 LYS 69 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.86 2ddsA1 GLU 70 H -0.17 0.12 -0.20 -0.55 8.60 7.80 2ddsA1 GLU 70 HA -0.30 0.09 0.65 -0.75 4.29 3.97 2ddsA1 GLU 70 HB2 -0.32 -0.06 0.06 -0.04 2.09 1.73 2ddsA1 GLU 70 HB3 -0.54 0.07 0.05 -0.04 1.99 1.53 2ddsA1 GLU 70 HG2 -1.77 0.06 -0.19 -0.04 2.34 0.39 2ddsA1 GLU 70 HG3 -0.55 -0.01 0.10 -0.04 2.34 1.85 2ddsA1 TYR 71 H -0.10 0.56 -0.21 -0.55 8.29 7.98 2ddsA1 TYR 71 HA -0.09 0.17 0.61 -0.75 4.56 4.50 2ddsA1 TYR 71 HB2 -0.05 0.09 0.05 -0.04 3.06 3.10 2ddsA1 TYR 71 HB3 -0.04 -0.16 -0.10 -0.04 2.98 2.64 2ddsA1 TYR 71 HD2 -0.06 -0.01 -0.20 -0.04 7.15 6.83 2ddsA1 TYR 71 HE2 -0.06 0.18 -0.19 -0.04 6.85 6.75 2ddsA1 PRO 72 HA -0.02 0.00 0.48 -0.51 4.44 4.40 2ddsA1 PRO 72 HB2 -0.04 -0.12 0.02 -0.04 2.28 2.10 2ddsA1 PRO 72 HB3 -0.05 0.10 0.11 -0.04 2.02 2.13 2ddsA1 PRO 72 HG2 -0.06 -0.03 0.02 -0.04 2.03 1.91 2ddsA1 PRO 72 HG3 -0.09 -0.02 0.05 -0.04 2.03 1.93 2ddsA1 PRO 72 HD2 -0.10 0.16 0.07 -0.04 3.68 3.76 2ddsA1 PRO 72 HD3 -0.12 0.24 -0.43 -0.04 3.65 3.30 2ddsA1 ASN 73 H 0.02 0.45 -0.21 -0.55 8.53 8.24 2ddsA1 ASN 73 HA -0.01 0.02 0.72 -0.75 4.76 4.74 2ddsA1 ASN 73 HB2 0.05 0.09 0.08 -0.04 2.88 3.06 2ddsA1 ASN 73 HB3 0.03 -0.15 0.04 -0.04 2.79 2.67 2ddsA1 ASN 73 HD21 -0.03 0.02 -0.38 -0.04 7.03 6.60 2ddsA1 ASN 73 HD22 0.00 0.14 -0.61 -0.04 7.74 7.24 2ddsA1 GLN 74 H -0.04 0.22 0.24 -0.55 8.47 8.34 2ddsA1 GLN 74 HA -0.03 0.24 1.13 -0.75 4.36 4.95 2ddsA1 GLN 74 HB2 -0.05 -0.07 -0.05 -0.04 2.15 1.94 2ddsA1 GLN 74 HB3 -0.04 0.00 0.04 -0.04 2.02 1.97 2ddsA1 GLN 74 HG2 0.01 0.04 -0.26 -0.04 2.40 2.14 2ddsA1 GLN 74 HG3 -0.01 0.02 -0.64 -0.04 2.39 1.72 2ddsA1 GLN 74 HE21 0.01 0.29 -0.12 -0.04 6.97 7.11 2ddsA1 GLN 74 HE22 0.04 0.40 -0.22 -0.04 7.69 7.86 2ddsA1 THR 75 H -0.07 0.46 0.34 -0.55 8.28 8.47 2ddsA1 THR 75 HA -0.32 0.14 0.78 -0.75 4.39 4.24 2ddsA1 THR 75 HB -0.39 -0.06 0.17 -0.04 4.32 4.00 2ddsA1 THR 75 HG23 -0.00 0.06 0.04 -0.04 1.22 1.28 2ddsA1 ALA 76 H -0.89 0.11 0.11 -0.55 8.40 7.18 2ddsA1 ALA 76 HA -0.13 0.11 0.48 -0.75 4.34 4.04 2ddsA1 ALA 76 HB3 -0.31 -0.01 -0.00 -0.04 1.41 1.04 2ddsA1 VAL 77 H 0.09 0.09 0.07 -0.55 8.24 7.94 2ddsA1 VAL 77 HA 0.15 0.29 0.65 -0.75 4.13 4.47 2ddsA1 VAL 77 HB 0.10 -0.07 0.06 -0.04 2.12 2.17 2ddsA1 VAL 77 HG13 0.06 0.06 -0.22 -0.04 0.97 0.83 2ddsA1 VAL 77 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 2ddsA1 LEU 78 H 0.20 0.83 0.29 -0.55 8.37 9.14 2ddsA1 LEU 78 HA 0.00 0.01 0.37 -0.75 4.35 3.97 2ddsA1 LEU 78 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 2ddsA1 LEU 78 HB3 0.03 -0.32 0.08 -0.04 1.64 1.39 2ddsA1 LEU 78 HG -0.08 0.09 -0.29 -0.04 1.64 1.32 2ddsA1 LEU 78 HD13 -0.33 0.02 -0.07 -0.04 0.93 0.51 2ddsA1 LEU 78 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 2ddsA1 GLY 79 H -0.08 0.15 0.17 -0.55 8.43 8.14 2ddsA1 GLY 79 HA2 0.27 0.04 0.32 -0.51 4.01 4.13 2ddsA1 GLY 79 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 2ddsA1 ARG 80 H 0.22 0.38 -0.16 -0.55 8.46 8.36 2ddsA1 ARG 80 HA 0.12 0.18 0.71 -0.75 4.34 4.59 2ddsA1 ARG 80 HB2 0.13 -0.01 -0.01 -0.04 1.90 1.97 2ddsA1 ARG 80 HB3 0.16 -0.01 0.05 -0.04 1.80 1.95 2ddsA1 ARG 80 HG2 0.09 -0.02 -0.04 -0.04 1.67 1.66 2ddsA1 ARG 80 HG3 0.08 0.02 0.07 -0.04 1.67 1.80 2ddsA1 ARG 80 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 2ddsA1 ARG 80 HD3 0.06 -0.04 0.01 -0.04 3.22 3.20 2ddsA1 SER 81 H 0.28 0.19 0.07 -0.55 8.46 8.45 2ddsA1 SER 81 HA 0.19 0.19 0.52 -0.75 4.49 4.64 2ddsA1 SER 81 HB2 0.11 -0.12 0.09 -0.04 3.95 3.99 2ddsA1 SER 81 HB3 0.11 0.15 -0.15 -0.04 3.93 4.00 2ddsA1 SER 82 H 0.06 0.14 0.04 -0.55 8.46 8.15 2ddsA1 SER 82 HA -0.04 0.18 0.68 -0.75 4.49 4.55 2ddsA1 SER 82 HB2 -0.42 0.06 0.15 -0.04 3.95 3.70 2ddsA1 SER 82 HB3 -1.21 0.04 -0.21 -0.04 3.93 2.51 2ddsA1 GLY 83 H 0.11 0.01 -0.02 -0.55 8.43 7.98 2ddsA1 GLY 83 HA2 0.02 0.26 0.70 -0.51 4.01 4.48 2ddsA1 GLY 83 HA3 0.03 -0.03 0.39 -0.51 4.01 3.89 2ddsA1 SER 84 H 0.01 0.14 0.14 -0.55 8.46 8.20 2ddsA1 SER 84 HA 0.03 0.27 0.40 -0.75 4.49 4.44 2ddsA1 SER 84 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 2ddsA1 SER 84 HB3 0.01 -0.00 0.13 -0.04 3.93 4.02 2ddsA1 GLU 85 H -0.03 -0.09 -0.57 -0.55 8.60 7.37 2ddsA1 GLU 85 HA -0.16 0.14 0.40 -0.75 4.29 3.92 2ddsA1 GLU 85 HB2 -0.35 0.05 0.07 -0.04 2.09 1.83 2ddsA1 GLU 85 HB3 -0.15 -0.03 0.02 -0.04 1.99 1.79 2ddsA1 GLU 85 HG2 -0.66 0.09 -0.36 -0.04 2.34 1.36 2ddsA1 GLU 85 HG3 -0.26 -0.02 -0.10 -0.04 2.34 1.92 2ddsA1 TRP 86 H 0.10 0.38 -0.49 -0.55 7.97 7.41 2ddsA1 TRP 86 HA -0.01 0.14 0.83 -0.75 4.62 4.83 2ddsA1 TRP 86 HB2 -0.08 0.08 -0.09 -0.04 3.23 3.11 2ddsA1 TRP 86 HB3 -0.05 0.08 -0.10 -0.04 3.23 3.11 2ddsA1 TRP 86 HD1 -0.09 -0.10 -0.23 -0.04 7.22 6.75 2ddsA1 TRP 86 HE1 -0.03 -0.05 -0.16 -0.04 10.20 9.91 2ddsA1 TRP 86 HE3 0.00 0.10 -0.39 -0.04 7.59 7.27 2ddsA1 TRP 86 HZ2 -0.02 -0.02 -0.63 -0.04 7.44 6.74 2ddsA1 TRP 86 HZ3 0.01 0.06 -0.16 -0.04 7.13 7.00 2ddsA1 TRP 86 HH2 -0.01 0.05 -0.04 -0.04 7.19 7.14 2ddsA1 ASP 87 H 0.27 0.60 0.34 -0.55 8.40 9.07 2ddsA1 ASP 87 HA 0.10 0.09 0.55 -0.75 4.63 4.62 2ddsA1 ASP 87 HB2 0.18 0.07 0.16 -0.04 2.71 3.08 2ddsA1 ASP 87 HB3 0.11 -0.01 0.09 -0.04 2.70 2.85 2ddsA1 LYS 88 H 0.21 0.24 0.08 -0.55 8.42 8.40 2ddsA1 LYS 88 HA 0.04 0.15 0.57 -0.75 4.32 4.33 2ddsA1 LYS 88 HB2 0.11 -0.08 -0.02 -0.04 1.87 1.84 2ddsA1 LYS 88 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 2ddsA1 LYS 88 HG2 0.05 0.07 0.08 -0.04 1.46 1.62 2ddsA1 LYS 88 HG3 0.09 0.01 -0.38 -0.04 1.46 1.14 2ddsA1 LYS 88 HD2 0.12 -0.03 -0.10 -0.04 1.69 1.64 2ddsA1 LYS 88 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.63 2ddsA1 LYS 88 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2ddsA1 LYS 88 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2ddsA1 THR 89 H -0.08 0.27 0.07 -0.55 8.28 8.00 2ddsA1 THR 89 HA -0.39 0.13 0.95 -0.75 4.39 4.32 2ddsA1 THR 89 HB -0.23 0.02 0.18 -0.04 4.32 4.25 2ddsA1 THR 89 HG23 -0.56 -0.01 -0.09 -0.04 1.22 0.52 2ddsA1 LEU 90 H -0.33 0.81 0.33 -0.55 8.37 8.64 2ddsA1 LEU 90 HA -0.20 0.22 0.98 -0.75 4.35 4.58 2ddsA1 LEU 90 HB2 -0.26 -0.03 0.04 -0.04 1.64 1.35 2ddsA1 LEU 90 HB3 -0.19 -0.04 0.10 -0.04 1.64 1.46 2ddsA1 LEU 90 HG -0.06 -0.01 -0.22 -0.04 1.64 1.32 2ddsA1 LEU 90 HD13 0.25 0.01 -0.11 -0.04 0.93 1.03 2ddsA1 LEU 90 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2ddsA1 GLY 91 H -0.38 0.14 0.19 -0.55 8.43 7.83 2ddsA1 GLY 91 HA2 -0.48 0.04 0.37 -0.51 4.01 3.42 2ddsA1 GLY 91 HA3 -0.74 0.15 0.67 -0.51 4.01 3.58 2ddsA1 ASN 92 H -0.19 0.53 0.06 -0.55 8.53 8.39 2ddsA1 ASN 92 HA -0.07 0.11 0.45 -0.75 4.76 4.49 2ddsA1 ASN 92 HB2 -0.04 -0.06 0.05 -0.04 2.88 2.79 2ddsA1 ASN 92 HB3 -0.05 0.14 0.03 -0.04 2.79 2.87 2ddsA1 ASN 92 HD21 -0.03 -0.07 0.05 -0.04 7.03 6.93 2ddsA1 ASN 92 HD22 -0.02 0.11 0.04 -0.04 7.74 7.83 2ddsA1 TYR 93 H -0.03 0.39 -0.50 -0.55 8.29 7.60 2ddsA1 TYR 93 HA -0.14 -0.02 0.33 -0.75 4.56 3.98 2ddsA1 TYR 93 HB2 -0.21 0.02 -0.09 -0.04 3.06 2.74 2ddsA1 TYR 93 HB3 -0.14 0.05 -0.05 -0.04 2.98 2.80 2ddsA1 TYR 93 HD2 -0.13 -0.03 -0.22 -0.04 7.15 6.73 2ddsA1 TYR 93 HE2 -0.05 -0.11 -0.27 -0.04 6.85 6.39 2ddsA1 SER 94 H -0.80 0.22 0.17 -0.55 8.46 7.51 2ddsA1 SER 94 HA -0.21 0.15 0.82 -0.75 4.49 4.50 2ddsA1 SER 94 HB2 -0.15 0.14 -0.07 -0.04 3.95 3.83 2ddsA1 SER 94 HB3 -0.22 -0.00 0.09 -0.04 3.93 3.75 2ddsA1 SER 95 H -0.12 0.19 0.09 -0.55 8.46 8.07 2ddsA1 SER 95 HA -0.17 0.20 0.52 -0.75 4.49 4.28 2ddsA1 SER 95 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 2ddsA1 SER 95 HB3 0.15 -0.01 0.02 -0.04 3.93 4.05 2ddsA1 SER 96 H -0.11 -0.01 -0.25 -0.55 8.46 7.54 2ddsA1 SER 96 HA -0.04 0.28 0.82 -0.75 4.49 4.79 2ddsA1 SER 96 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 2ddsA1 SER 96 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.81 2ddsA1 THR 97 H -0.13 0.17 -0.42 -0.55 8.28 7.35 2ddsA1 THR 97 HA -0.07 0.09 0.44 -0.75 4.39 4.10 2ddsA1 THR 97 HB -0.07 -0.10 -0.37 -0.04 4.32 3.73 2ddsA1 THR 97 HG23 -0.16 0.03 -0.04 -0.04 1.22 1.02 2ddsA1 PRO 98 HA -0.02 0.07 0.45 -0.51 4.44 4.43 2ddsA1 PRO 98 HB2 -0.04 0.03 0.08 -0.04 2.28 2.31 2ddsA1 PRO 98 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.03 2ddsA1 PRO 98 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.04 2ddsA1 PRO 98 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2ddsA1 PRO 98 HD2 -0.05 0.23 0.37 -0.04 3.68 4.19 2ddsA1 PRO 98 HD3 -0.04 0.12 0.30 -0.04 3.65 3.99 2ddsA1 GLU 99 H -0.04 0.32 -0.20 -0.55 8.60 8.13 2ddsA1 GLU 99 HA 0.00 0.09 0.74 -0.75 4.29 4.37 2ddsA1 GLU 99 HB2 -0.09 -0.05 -0.18 -0.04 2.09 1.72 2ddsA1 GLU 99 HB3 -0.12 0.07 0.06 -0.04 1.99 1.96 2ddsA1 GLU 99 HG2 -0.44 -0.12 -0.01 -0.04 2.34 1.73 2ddsA1 GLU 99 HG3 -0.03 0.39 0.02 -0.04 2.34 2.67 2ddsA1 ASP 100 H 0.11 0.01 0.09 -0.55 8.40 8.06 2ddsA1 ASP 100 HA 0.05 0.27 0.52 -0.75 4.63 4.72 2ddsA1 ASP 100 HB2 0.12 0.21 -0.03 -0.04 2.71 2.96 2ddsA1 ASP 100 HB3 0.10 0.05 -0.15 -0.04 2.70 2.66 2ddsA1 GLY 101 H 0.08 0.45 0.06 -0.55 8.43 8.48 2ddsA1 GLY 101 HA2 0.17 0.15 0.26 -0.51 4.01 4.08 2ddsA1 GLY 101 HA3 0.05 0.03 0.18 -0.51 4.01 3.76 2ddsA1 GLY 102 H 0.11 0.19 -0.39 -0.55 8.43 7.80 2ddsA1 GLY 102 HA2 -0.19 0.18 -0.14 -0.51 4.01 3.36 2ddsA1 GLY 102 HA3 -0.77 -0.08 0.11 -0.51 4.01 2.76 2ddsA1 VAL 103 H 0.01 0.10 -0.33 -0.55 8.24 7.46 2ddsA1 VAL 103 HA -0.05 0.41 1.12 -0.75 4.13 4.85 2ddsA1 VAL 103 HB 0.02 -0.09 -0.04 -0.04 2.12 1.98 2ddsA1 VAL 103 HG13 0.06 0.06 -0.20 -0.04 0.97 0.84 2ddsA1 VAL 103 HG23 0.04 0.06 -0.16 -0.04 0.95 0.85 2ddsA1 ALA 104 H -0.00 0.52 0.33 -0.55 8.40 8.70 2ddsA1 ALA 104 HA 0.11 0.15 0.64 -0.75 4.34 4.49 2ddsA1 ALA 104 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 2ddsA1 ILE 105 H 0.04 0.23 0.20 -0.55 8.25 8.17 2ddsA1 ILE 105 HA -0.01 0.33 1.18 -0.75 4.18 4.93 2ddsA1 ILE 105 HB 0.04 -0.05 0.06 -0.04 1.89 1.90 2ddsA1 ILE 105 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 2ddsA1 ILE 105 HG13 0.07 -0.16 -0.37 -0.04 1.21 0.71 2ddsA1 ILE 105 HG23 0.00 0.03 -0.17 -0.04 0.93 0.75 2ddsA1 ILE 105 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.74 2ddsA1 VAL 106 H -0.08 0.54 0.38 -0.55 8.24 8.54 2ddsA1 VAL 106 HA -0.02 0.30 1.10 -0.75 4.13 4.76 2ddsA1 VAL 106 HB 0.02 0.24 0.07 -0.04 2.12 2.41 2ddsA1 VAL 106 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.68 2ddsA1 VAL 106 HG23 -0.29 -0.01 -0.08 -0.04 0.95 0.52 2ddsA1 SER 107 H 0.06 0.69 0.30 -0.55 8.46 8.97 2ddsA1 SER 107 HA 0.11 0.11 0.78 -0.75 4.49 4.74 2ddsA1 SER 107 HB2 0.09 -0.04 -0.14 -0.04 3.95 3.81 2ddsA1 SER 107 HB3 0.10 0.09 -0.04 -0.04 3.93 4.03 2ddsA1 LYS 108 H 0.16 0.48 0.32 -0.55 8.42 8.83 2ddsA1 LYS 108 HA -0.12 0.20 0.84 -0.75 4.32 4.49 2ddsA1 LYS 108 HB2 -0.48 -0.04 0.26 -0.04 1.87 1.57 2ddsA1 LYS 108 HB3 -0.19 0.10 0.22 -0.04 1.79 1.87 2ddsA1 LYS 108 HG2 -0.10 0.08 0.32 -0.04 1.46 1.72 2ddsA1 LYS 108 HG3 -1.73 -0.07 -0.08 -0.04 1.46 -0.46 2ddsA1 LYS 108 HD2 -0.15 0.12 0.08 -0.04 1.69 1.70 2ddsA1 LYS 108 HD3 0.00 -0.09 0.04 -0.04 1.68 1.59 2ddsA1 LYS 108 HE2 -1.28 -0.06 0.02 -0.04 2.99 1.63 2ddsA1 LYS 108 HE3 -0.52 0.04 0.08 -0.04 2.99 2.55 2ddsA1 TRP 109 H 0.19 0.04 -0.07 -0.55 7.97 7.58 2ddsA1 TRP 109 HA 0.00 0.22 0.94 -0.75 4.62 5.03 2ddsA1 TRP 109 HB2 0.01 -0.08 -0.09 -0.04 3.23 3.03 2ddsA1 TRP 109 HB3 -0.01 0.32 0.08 -0.04 3.23 3.58 2ddsA1 TRP 109 HD1 0.03 0.08 0.08 -0.04 7.22 7.36 2ddsA1 TRP 109 HE1 0.02 -0.01 0.07 -0.04 10.20 10.23 2ddsA1 TRP 109 HE3 -0.02 0.15 0.21 -0.04 7.59 7.88 2ddsA1 TRP 109 HZ2 -0.01 0.04 0.02 -0.04 7.44 7.46 2ddsA1 TRP 109 HZ3 -0.03 -0.01 0.12 -0.04 7.13 7.17 2ddsA1 TRP 109 HH2 -0.02 0.02 0.05 -0.04 7.19 7.21 2ddsA1 PRO 110 HA 0.08 0.04 0.41 -0.51 4.44 4.47 2ddsA1 PRO 110 HB2 0.13 -0.07 0.07 -0.04 2.28 2.37 2ddsA1 PRO 110 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 2ddsA1 PRO 110 HG2 0.12 -0.00 0.13 -0.04 2.03 2.24 2ddsA1 PRO 110 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 2ddsA1 PRO 110 HD2 0.33 0.26 0.32 -0.04 3.68 4.56 2ddsA1 PRO 110 HD3 0.27 0.17 0.33 -0.04 3.65 4.38 2ddsA1 ILE 111 H 0.06 0.17 0.15 -0.55 8.25 8.08 2ddsA1 ILE 111 HA 0.07 0.15 0.89 -0.75 4.18 4.53 2ddsA1 ILE 111 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2ddsA1 ILE 111 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 2ddsA1 ILE 111 HG13 0.05 0.10 -0.11 -0.04 1.21 1.22 2ddsA1 ILE 111 HG23 0.00 -0.04 -0.18 -0.04 0.93 0.66 2ddsA1 ILE 111 HD13 -0.00 0.01 -0.31 -0.04 0.88 0.54 2ddsA1 ALA 112 H 0.09 0.58 0.34 -0.55 8.40 8.86 2ddsA1 ALA 112 HA 0.08 0.08 0.54 -0.75 4.34 4.28 2ddsA1 ALA 112 HB3 0.09 -0.02 0.01 -0.04 1.41 1.45 2ddsA1 GLU 113 H 0.03 0.25 0.11 -0.55 8.60 8.45 2ddsA1 GLU 113 HA 0.09 0.15 0.70 -0.75 4.29 4.48 2ddsA1 GLU 113 HB2 0.10 0.10 -0.23 -0.04 2.09 2.02 2ddsA1 GLU 113 HB3 0.20 -0.09 -0.01 -0.04 1.99 2.05 2ddsA1 GLU 113 HG2 0.33 -0.04 -0.29 -0.04 2.34 2.29 2ddsA1 GLU 113 HG3 0.17 0.01 0.02 -0.04 2.34 2.50 2ddsA1 LYS 114 H 0.15 0.20 0.17 -0.55 8.42 8.38 2ddsA1 LYS 114 HA 0.21 0.33 1.06 -0.75 4.32 5.17 2ddsA1 LYS 114 HB2 0.05 -0.06 0.24 -0.04 1.87 2.06 2ddsA1 LYS 114 HB3 0.01 -0.01 0.11 -0.04 1.79 1.87 2ddsA1 LYS 114 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 2ddsA1 LYS 114 HG3 -0.00 -0.06 -0.31 -0.04 1.46 1.05 2ddsA1 LYS 114 HD2 -0.19 0.07 0.06 -0.04 1.69 1.59 2ddsA1 LYS 114 HD3 -0.34 -0.09 0.10 -0.04 1.68 1.31 2ddsA1 LYS 114 HE2 -0.09 -0.02 -0.17 -0.04 2.99 2.67 2ddsA1 LYS 114 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.85 2ddsA1 ILE 115 H 0.43 0.72 0.35 -0.55 8.25 9.20 2ddsA1 ILE 115 HA 0.27 0.17 1.13 -0.75 4.18 5.00 2ddsA1 ILE 115 HB 0.41 -0.04 0.04 -0.04 1.89 2.26 2ddsA1 ILE 115 HG12 0.22 0.01 -0.10 -0.04 1.49 1.58 2ddsA1 ILE 115 HG13 0.37 -0.12 -0.56 -0.04 1.21 0.86 2ddsA1 ILE 115 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.66 2ddsA1 ILE 115 HD13 0.29 0.02 -0.16 -0.04 0.88 0.99 2ddsA1 GLN 116 H -0.45 0.55 0.40 -0.55 8.47 8.43 2ddsA1 GLN 116 HA -0.62 0.28 1.18 -0.75 4.36 4.44 2ddsA1 GLN 116 HB2 -1.02 -0.04 0.14 -0.04 2.15 1.19 2ddsA1 GLN 116 HB3 -3.15 -0.00 0.05 -0.04 2.02 -1.13 2ddsA1 GLN 116 HG2 -1.22 0.10 0.25 -0.04 2.40 1.49 2ddsA1 GLN 116 HG3 -0.73 -0.01 -0.06 -0.04 2.39 1.54 2ddsA1 GLN 116 HE21 -0.52 0.46 0.21 -0.04 6.97 7.08 2ddsA1 GLN 116 HE22 -0.80 -0.03 0.08 -0.04 7.69 6.90 2ddsA1 TYR 117 H -0.66 0.68 0.34 -0.55 8.29 8.11 2ddsA1 TYR 117 HA -0.52 0.24 0.82 -0.75 4.56 4.34 2ddsA1 TYR 117 HB2 -1.21 0.02 -0.26 -0.04 3.06 1.57 2ddsA1 TYR 117 HB3 -2.49 -0.06 0.03 -0.04 2.98 0.42 2ddsA1 TYR 117 HD2 -0.38 -0.05 -0.40 -0.04 7.15 6.28 2ddsA1 TYR 117 HE2 0.15 -0.04 -0.12 -0.04 6.85 6.80 2ddsA1 VAL 118 H -0.51 0.59 0.20 -0.55 8.24 7.96 2ddsA1 VAL 118 HA -0.32 0.22 0.80 -0.75 4.13 4.07 2ddsA1 VAL 118 HB -0.18 -0.15 -0.22 -0.04 2.12 1.54 2ddsA1 VAL 118 HG13 -0.10 0.09 -0.26 -0.04 0.97 0.66 2ddsA1 VAL 118 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.65 2ddsA1 PHE 119 H -0.25 0.59 0.35 -0.55 8.34 8.48 2ddsA1 PHE 119 HA 0.19 -0.02 0.38 -0.75 4.62 4.41 2ddsA1 PHE 119 HB2 0.03 0.07 0.01 -0.04 3.15 3.22 2ddsA1 PHE 119 HB3 0.06 -0.03 0.05 -0.04 3.06 3.10 2ddsA1 PHE 119 HD2 0.14 -0.02 -0.10 -0.04 7.28 7.26 2ddsA1 PHE 119 HE2 0.16 0.08 -0.09 -0.04 7.38 7.50 2ddsA1 PHE 119 HZ 0.14 0.01 -0.21 -0.04 7.32 7.22 2ddsA1 ALA 120 H 0.25 0.10 0.18 -0.55 8.40 8.38 2ddsA1 ALA 120 HA 0.04 0.09 0.50 -0.75 4.34 4.22 2ddsA1 ALA 120 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 2ddsA1 LYS 121 H 0.08 0.05 -0.09 -0.55 8.42 7.91 2ddsA1 LYS 121 HA 0.03 0.27 0.68 -0.75 4.32 4.54 2ddsA1 LYS 121 HB2 -0.00 -0.07 -0.10 -0.04 1.87 1.66 2ddsA1 LYS 121 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 2ddsA1 LYS 121 HG2 0.01 0.15 -0.08 -0.04 1.46 1.49 2ddsA1 LYS 121 HG3 0.02 -0.14 -0.65 -0.04 1.46 0.64 2ddsA1 LYS 121 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 2ddsA1 LYS 121 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 2ddsA1 LYS 121 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.88 2ddsA1 LYS 121 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2ddsA1 GLY 122 H 0.00 0.51 0.15 -0.55 8.43 8.55 2ddsA1 GLY 122 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2ddsA1 GLY 122 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 2ddsA1 CYS 123 H -0.02 0.07 0.12 -0.55 8.50 8.13 2ddsA1 CYS 123 HA -0.01 0.03 0.50 -0.75 4.58 4.34 2ddsA1 CYS 123 HB2 -0.01 -0.04 0.18 -0.04 2.97 3.06 2ddsA1 CYS 123 HB3 -0.01 0.21 0.18 -0.04 2.97 3.30 2ddsA1 GLY 124 H -0.01 0.02 0.03 -0.55 8.43 7.93 2ddsA1 GLY 124 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2ddsA1 GLY 124 HA3 -0.01 0.19 0.76 -0.51 4.01 4.44 2ddsA1 PRO 125 HA -0.01 0.14 0.51 -0.51 4.44 4.58 2ddsA1 PRO 125 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 2ddsA1 PRO 125 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2ddsA1 PRO 125 HG2 -0.01 0.05 0.03 -0.04 2.03 2.05 2ddsA1 PRO 125 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 2ddsA1 PRO 125 HD2 -0.01 0.10 0.20 -0.04 3.68 3.94 2ddsA1 PRO 125 HD3 -0.00 0.06 0.15 -0.04 3.65 3.82 2ddsA1 ASP 126 H -0.01 0.05 -0.23 -0.55 8.40 7.67 2ddsA1 ASP 126 HA -0.02 0.25 0.94 -0.75 4.63 5.04 2ddsA1 ASP 126 HB2 -0.02 -0.03 -0.08 -0.04 2.71 2.55 2ddsA1 ASP 126 HB3 -0.02 0.05 -0.06 -0.04 2.70 2.62 2ddsA1 ASN 127 H -0.03 0.21 0.08 -0.55 8.53 8.25 2ddsA1 ASN 127 HA -0.02 0.09 0.69 -0.75 4.76 4.77 2ddsA1 ASN 127 HB2 -0.03 0.15 0.03 -0.04 2.88 2.99 2ddsA1 ASN 127 HB3 -0.05 0.02 0.20 -0.04 2.79 2.92 2ddsA1 ASN 127 HD21 -0.15 -0.10 0.07 -0.04 7.03 6.81 2ddsA1 ASN 127 HD22 -0.11 0.13 0.05 -0.04 7.74 7.78 2ddsA1 LEU 128 H -0.03 0.24 0.07 -0.55 8.37 8.10 2ddsA1 LEU 128 HA -0.05 0.25 0.97 -0.75 4.35 4.77 2ddsA1 LEU 128 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 2ddsA1 LEU 128 HB3 -0.04 0.00 0.19 -0.04 1.64 1.75 2ddsA1 LEU 128 HG -0.03 0.05 -0.14 -0.04 1.64 1.48 2ddsA1 LEU 128 HD13 -0.02 -0.07 -0.45 -0.04 0.93 0.35 2ddsA1 LEU 128 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.80 2ddsA1 SER 129 H -0.04 -0.11 -0.04 -0.55 8.46 7.72 2ddsA1 SER 129 HA -0.04 0.46 0.49 -0.75 4.49 4.65 2ddsA1 SER 129 HB2 -0.08 0.01 -0.38 -0.04 3.95 3.46 2ddsA1 SER 129 HB3 -0.02 -0.10 -0.15 -0.04 3.93 3.63 2ddsA1 ASN 130 H -0.06 -0.05 -0.01 -0.55 8.53 7.86 2ddsA1 ASN 130 HA -0.09 0.08 0.27 -0.75 4.76 4.27 2ddsA1 ASN 130 HB2 -0.05 0.13 -0.24 -0.04 2.88 2.68 2ddsA1 ASN 130 HB3 -0.07 -0.10 0.16 -0.04 2.79 2.74 2ddsA1 ASN 130 HD21 -0.59 0.45 0.16 -0.04 7.03 7.01 2ddsA1 ASN 130 HD22 -0.17 0.30 0.10 -0.04 7.74 7.92 2ddsA1 LYS 131 H 0.01 -0.06 -0.28 -0.55 8.42 7.54 2ddsA1 LYS 131 HA 0.01 0.12 0.45 -0.75 4.32 4.14 2ddsA1 LYS 131 HB2 0.15 -0.04 0.01 -0.04 1.87 1.95 2ddsA1 LYS 131 HB3 0.14 0.13 0.08 -0.04 1.79 2.10 2ddsA1 LYS 131 HG2 0.03 -0.13 -0.10 -0.04 1.46 1.22 2ddsA1 LYS 131 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.38 2ddsA1 LYS 131 HD2 0.12 0.12 -0.19 -0.04 1.69 1.70 2ddsA1 LYS 131 HD3 0.11 -0.04 -0.10 -0.04 1.68 1.61 2ddsA1 LYS 131 HE2 0.08 0.02 0.11 -0.04 2.99 3.16 2ddsA1 LYS 131 HE3 0.27 0.18 0.04 -0.04 2.99 3.45 2ddsA1 GLY 132 H -0.18 0.26 0.24 -0.55 8.43 8.20 2ddsA1 GLY 132 HA2 -2.72 -0.07 0.40 -0.51 4.01 1.11 2ddsA1 GLY 132 HA3 -0.75 0.31 0.77 -0.51 4.01 3.83 2ddsA1 PHE 133 H -0.67 0.66 0.40 -0.55 8.34 8.18 2ddsA1 PHE 133 HA -0.12 0.20 0.96 -0.75 4.62 4.90 2ddsA1 PHE 133 HB2 -0.05 0.13 0.03 -0.04 3.15 3.21 2ddsA1 PHE 133 HB3 -0.07 -0.05 -0.21 -0.04 3.06 2.68 2ddsA1 PHE 133 HD2 -0.13 -0.01 -0.37 -0.04 7.28 6.73 2ddsA1 PHE 133 HE2 -0.99 0.00 -0.26 -0.04 7.38 6.09 2ddsA1 PHE 133 HZ -1.23 0.04 -0.14 -0.04 7.32 5.95 2ddsA1 VAL 134 H 0.20 0.73 0.40 -0.55 8.24 9.03 2ddsA1 VAL 134 HA 0.00 0.24 1.17 -0.75 4.13 4.79 2ddsA1 VAL 134 HB 0.15 -0.06 0.13 -0.04 2.12 2.29 2ddsA1 VAL 134 HG13 0.35 0.01 -0.11 -0.04 0.97 1.18 2ddsA1 VAL 134 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 2ddsA1 TYR 135 H 0.26 0.77 0.39 -0.55 8.29 9.16 2ddsA1 TYR 135 HA 0.19 0.20 1.02 -0.75 4.56 5.21 2ddsA1 TYR 135 HB2 0.24 -0.02 -0.05 -0.04 3.06 3.19 2ddsA1 TYR 135 HB3 0.18 -0.04 0.09 -0.04 2.98 3.16 2ddsA1 TYR 135 HD2 0.28 -0.07 -0.22 -0.04 7.15 7.11 2ddsA1 TYR 135 HE2 0.20 -0.02 -0.18 -0.04 6.85 6.81 2ddsA1 THR 136 H -0.44 0.46 0.29 -0.55 8.28 8.03 2ddsA1 THR 136 HA -0.21 0.37 1.06 -0.75 4.39 4.87 2ddsA1 THR 136 HB -0.07 0.01 -0.05 -0.04 4.32 4.17 2ddsA1 THR 136 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2ddsA1 LYS 137 H -0.16 0.45 0.30 -0.55 8.42 8.46 2ddsA1 LYS 137 HA -0.29 0.25 0.93 -0.75 4.32 4.45 2ddsA1 LYS 137 HB2 0.12 0.03 0.00 -0.04 1.87 1.98 2ddsA1 LYS 137 HB3 -0.02 -0.16 0.18 -0.04 1.79 1.76 2ddsA1 LYS 137 HG2 -0.22 -0.04 -0.21 -0.04 1.46 0.95 2ddsA1 LYS 137 HG3 -0.31 0.08 -0.05 -0.04 1.46 1.14 2ddsA1 LYS 137 HD2 0.00 0.04 -0.08 -0.04 1.69 1.61 2ddsA1 LYS 137 HD3 -0.21 -0.04 -0.11 -0.04 1.68 1.28 2ddsA1 LYS 137 HE2 -1.94 -0.04 -0.10 -0.04 2.99 0.87 2ddsA1 LYS 137 HE3 -0.52 0.03 -0.08 -0.04 2.99 2.39 2ddsA1 ILE 138 H -0.12 0.84 0.34 -0.55 8.25 8.76 2ddsA1 ILE 138 HA 0.09 0.21 1.17 -0.75 4.18 4.89 2ddsA1 ILE 138 HB -0.01 -0.05 -0.01 -0.04 1.89 1.78 2ddsA1 ILE 138 HG12 0.04 0.07 -0.26 -0.04 1.49 1.29 2ddsA1 ILE 138 HG13 -0.04 -0.12 -0.50 -0.04 1.21 0.51 2ddsA1 ILE 138 HG23 0.13 0.04 -0.35 -0.04 0.93 0.71 2ddsA1 ILE 138 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 2ddsA1 LYS 139 H 0.13 0.61 0.19 -0.55 8.42 8.79 2ddsA1 LYS 139 HA -0.27 0.16 0.69 -0.75 4.32 4.15 2ddsA1 LYS 139 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 2ddsA1 LYS 139 HB3 0.02 0.03 0.22 -0.04 1.79 2.01 2ddsA1 LYS 139 HG2 -0.22 0.00 -0.04 -0.04 1.46 1.16 2ddsA1 LYS 139 HG3 -0.27 -0.12 -0.23 -0.04 1.46 0.79 2ddsA1 LYS 139 HD2 -1.08 0.09 -0.42 -0.04 1.69 0.24 2ddsA1 LYS 139 HD3 -1.91 0.02 -0.16 -0.04 1.68 -0.41 2ddsA1 LYS 139 HE2 -0.38 -0.22 -0.21 -0.04 2.99 2.14 2ddsA1 LYS 139 HE3 -0.62 0.08 -0.31 -0.04 2.99 2.09 2ddsA1 LYS 140 H -0.33 0.77 0.30 -0.55 8.42 8.60 2ddsA1 LYS 140 HA -1.55 0.10 0.86 -0.75 4.32 2.98 2ddsA1 LYS 140 HB2 -0.54 -0.03 -0.04 -0.04 1.87 1.21 2ddsA1 LYS 140 HB3 -0.48 0.03 0.15 -0.04 1.79 1.44 2ddsA1 LYS 140 HG2 -2.44 0.01 0.03 -0.04 1.46 -0.98 2ddsA1 LYS 140 HG3 -0.53 -0.06 -0.01 -0.04 1.46 0.82 2ddsA1 LYS 140 HD2 -0.44 -0.03 -0.11 -0.04 1.69 1.07 2ddsA1 LYS 140 HD3 -1.00 0.04 -0.36 -0.04 1.68 0.31 2ddsA1 LYS 140 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2ddsA1 LYS 140 HE3 -0.11 -0.03 0.05 -0.04 2.99 2.86 2ddsA1 ASN 141 H -1.11 0.20 0.12 -0.55 8.53 7.19 2ddsA1 ASN 141 HA -0.17 -0.00 0.38 -0.75 4.76 4.22 2ddsA1 ASN 141 HB2 -0.31 0.01 0.06 -0.04 2.88 2.60 2ddsA1 ASN 141 HB3 -0.38 0.09 -0.10 -0.04 2.79 2.36 2ddsA1 ASN 141 HD21 -0.04 -0.03 0.04 -0.04 7.03 6.95 2ddsA1 ASN 141 HD22 -0.11 -0.01 0.09 -0.04 7.74 7.67 2ddsA1 ASP 142 H -0.18 0.08 -0.09 -0.55 8.40 7.65 2ddsA1 ASP 142 HA -0.19 -0.03 0.24 -0.75 4.63 3.90 2ddsA1 ASP 142 HB2 -0.09 0.21 0.07 -0.04 2.71 2.86 2ddsA1 ASP 142 HB3 -0.08 -0.04 0.16 -0.04 2.70 2.70 2ddsA1 ARG 143 H -0.31 0.17 -0.61 -0.55 8.46 7.15 2ddsA1 ARG 143 HA -0.14 0.08 0.73 -0.75 4.34 4.26 2ddsA1 ARG 143 HB2 -0.09 0.07 -0.13 -0.04 1.90 1.71 2ddsA1 ARG 143 HB3 -0.16 0.19 0.03 -0.04 1.80 1.82 2ddsA1 ARG 143 HG2 0.03 0.04 -0.24 -0.04 1.67 1.46 2ddsA1 ARG 143 HG3 0.03 0.00 0.05 -0.04 1.67 1.72 2ddsA1 ARG 143 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 2ddsA1 ARG 143 HD3 0.25 -0.05 -0.04 -0.04 3.22 3.34 2ddsA1 PHE 144 H 0.05 0.16 0.11 -0.55 8.34 8.11 2ddsA1 PHE 144 HA -0.12 0.25 0.91 -0.75 4.62 4.91 2ddsA1 PHE 144 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 2ddsA1 PHE 144 HB3 -0.15 0.04 -0.07 -0.04 3.06 2.85 2ddsA1 PHE 144 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.02 2ddsA1 PHE 144 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.24 2ddsA1 PHE 144 HZ 0.02 0.01 -0.07 -0.04 7.32 7.23 2ddsA1 VAL 145 H -0.04 0.72 0.45 -0.55 8.24 8.82 2ddsA1 VAL 145 HA 0.10 0.19 1.00 -0.75 4.13 4.66 2ddsA1 VAL 145 HB 0.06 0.01 0.03 -0.04 2.12 2.17 2ddsA1 VAL 145 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2ddsA1 VAL 145 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 2ddsA1 HIS 146 H 0.19 0.70 0.34 -0.55 8.41 9.09 2ddsA1 HIS 146 HA -0.05 0.28 1.18 -0.75 4.63 5.29 2ddsA1 HIS 146 HB2 0.07 -0.05 0.24 -0.04 3.26 3.48 2ddsA1 HIS 146 HB3 0.24 -0.01 0.04 -0.04 3.20 3.43 2ddsA1 HIS 146 HD2 0.06 0.18 -0.18 -0.04 6.97 6.99 2ddsA1 HIS 146 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.62 2ddsA1 VAL 147 H -0.09 0.56 0.30 -0.55 8.24 8.46 2ddsA1 VAL 147 HA 0.06 0.22 1.09 -0.75 4.13 4.75 2ddsA1 VAL 147 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 2ddsA1 VAL 147 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 2ddsA1 VAL 147 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.66 2ddsA1 ILE 148 H 0.07 0.74 0.33 -0.55 8.25 8.85 2ddsA1 ILE 148 HA 0.14 0.34 1.15 -0.75 4.18 5.06 2ddsA1 ILE 148 HB 0.01 0.03 0.22 -0.04 1.89 2.11 2ddsA1 ILE 148 HG12 0.38 -0.04 -0.07 -0.04 1.49 1.72 2ddsA1 ILE 148 HG13 0.30 -0.04 -0.24 -0.04 1.21 1.19 2ddsA1 ILE 148 HG23 -0.17 -0.03 -0.23 -0.04 0.93 0.46 2ddsA1 ILE 148 HD13 0.05 0.00 -0.13 -0.04 0.88 0.77 2ddsA1 GLY 149 H 0.13 0.67 0.39 -0.55 8.43 9.07 2ddsA1 GLY 149 HA2 0.07 0.32 1.05 -0.51 4.01 4.93 2ddsA1 GLY 149 HA3 0.07 -0.02 0.36 -0.51 4.01 3.90 2ddsA1 THR 150 H 0.09 0.59 0.43 -0.55 8.28 8.84 2ddsA1 THR 150 HA 0.14 0.18 0.82 -0.75 4.39 4.78 2ddsA1 THR 150 HB 0.18 0.00 -0.32 -0.04 4.32 4.14 2ddsA1 THR 150 HG23 0.12 0.01 -0.33 -0.04 1.22 0.98 2ddsA1 HIS 151 H 0.26 0.41 0.11 -0.55 8.41 8.64 2ddsA1 HIS 151 HA 0.06 0.16 0.68 -0.75 4.63 4.78 2ddsA1 HIS 151 HB2 0.00 -0.03 -0.04 -0.04 3.26 3.15 2ddsA1 HIS 151 HB3 0.06 0.03 0.15 -0.04 3.20 3.40 2ddsA1 HIS 151 HD2 0.01 0.24 0.08 -0.04 6.97 7.26 2ddsA1 HIS 151 HE1 0.13 -0.05 -0.03 -0.04 7.75 7.75 2ddsA1 LEU 152 H 0.20 0.44 0.15 -0.55 8.37 8.61 2ddsA1 LEU 152 HA 0.13 0.10 0.68 -0.75 4.35 4.51 2ddsA1 LEU 152 HB2 0.04 0.21 -0.07 -0.04 1.64 1.78 2ddsA1 LEU 152 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.57 2ddsA1 LEU 152 HG 0.10 -0.05 -0.10 -0.04 1.64 1.55 2ddsA1 LEU 152 HD13 -0.04 0.05 -0.02 -0.04 0.93 0.88 2ddsA1 LEU 152 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.71 2ddsA1 GLN 153 H -0.06 0.07 0.10 -0.55 8.47 8.04 2ddsA1 GLN 153 HA -0.05 -0.02 0.38 -0.75 4.36 3.91 2ddsA1 GLN 153 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 2ddsA1 GLN 153 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.98 2ddsA1 GLN 153 HG2 -0.04 -0.09 0.02 -0.04 2.40 2.25 2ddsA1 GLN 153 HG3 -0.04 0.25 -0.23 -0.04 2.39 2.33 2ddsA1 GLN 153 HE21 -0.02 -0.00 0.05 -0.04 6.97 6.96 2ddsA1 GLN 153 HE22 -0.03 0.60 0.06 -0.04 7.69 8.28 2ddsA1 ALA 154 H -0.06 0.04 0.16 -0.55 8.40 8.00 2ddsA1 ALA 154 HA -0.05 0.16 0.67 -0.75 4.34 4.37 2ddsA1 ALA 154 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 2ddsA1 GLU 155 H -0.09 0.09 0.14 -0.55 8.60 8.19 2ddsA1 GLU 155 HA -0.04 0.01 0.47 -0.75 4.29 3.98 2ddsA1 GLU 155 HB2 -0.11 -0.01 0.12 -0.04 2.09 2.06 2ddsA1 GLU 155 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.89 2ddsA1 GLU 155 HG2 -0.08 0.01 0.07 -0.04 2.34 2.31 2ddsA1 GLU 155 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 2ddsA1 ASP 156 H -0.02 0.20 0.13 -0.55 8.40 8.17 2ddsA1 ASP 156 HA -0.01 0.10 0.76 -0.75 4.63 4.73 2ddsA1 ASP 156 HB2 -0.02 0.08 -0.23 -0.04 2.71 2.50 2ddsA1 ASP 156 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2ddsA1 SER 157 H 0.01 0.18 0.09 -0.55 8.46 8.19 2ddsA1 SER 157 HA 0.01 0.06 0.37 -0.75 4.49 4.17 2ddsA1 SER 157 HB2 0.02 -0.02 0.08 -0.04 3.95 4.00 2ddsA1 SER 157 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 2ddsA1 MET 158 H 0.01 0.06 -0.31 -0.55 8.47 7.68 2ddsA1 MET 158 HA 0.00 0.18 0.94 -0.75 4.52 4.89 2ddsA1 MET 158 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2ddsA1 MET 158 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 2ddsA1 MET 158 HG2 0.01 0.03 -0.01 -0.04 2.63 2.61 2ddsA1 MET 158 HG3 0.01 0.08 -0.10 -0.04 2.56 2.51 2ddsA1 MET 158 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 2ddsA1 CYS 159 H -0.00 0.26 0.12 -0.55 8.50 8.33 2ddsA1 CYS 159 HA -0.01 0.02 0.67 -0.75 4.58 4.50 2ddsA1 CYS 159 HB2 -0.01 0.08 -0.22 -0.04 2.97 2.78 2ddsA1 CYS 159 HB3 -0.01 0.34 0.15 -0.04 2.97 3.41 2ddsA1 GLY 160 H -0.00 0.04 0.08 -0.55 8.43 8.01 2ddsA1 GLY 160 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 2ddsA1 GLY 160 HA3 -0.00 0.01 0.45 -0.51 4.01 3.95 2ddsA1 LYS 161 H -0.00 0.11 0.20 -0.55 8.42 8.17 2ddsA1 LYS 161 HA -0.00 0.13 0.58 -0.75 4.32 4.27 2ddsA1 LYS 161 HB2 -0.00 0.00 0.09 -0.04 1.87 1.91 2ddsA1 LYS 161 HB3 -0.00 0.02 0.17 -0.04 1.79 1.94 2ddsA1 LYS 161 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 2ddsA1 LYS 161 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.39 2ddsA1 LYS 161 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2ddsA1 LYS 161 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2ddsA1 LYS 161 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2ddsA1 LYS 161 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2ddsA1 THR 162 H -0.01 0.31 -0.26 -0.55 8.28 7.77 2ddsA1 THR 162 HA -0.01 0.15 0.89 -0.75 4.39 4.68 2ddsA1 THR 162 HB -0.02 -0.07 0.03 -0.04 4.32 4.23 2ddsA1 THR 162 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 2ddsA1 SER 163 H -0.01 0.05 0.15 -0.55 8.46 8.10 2ddsA1 SER 163 HA -0.01 0.34 0.86 -0.75 4.49 4.93 2ddsA1 SER 163 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 2ddsA1 SER 163 HB3 -0.01 0.12 0.01 -0.04 3.93 4.01 2ddsA1 PRO 164 HA -0.03 0.08 0.39 -0.51 4.44 4.37 2ddsA1 PRO 164 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 2ddsA1 PRO 164 HB3 -0.03 0.23 -0.07 -0.04 2.02 2.11 2ddsA1 PRO 164 HG2 -0.02 -0.04 0.14 -0.04 2.03 2.07 2ddsA1 PRO 164 HG3 -0.02 0.13 0.14 -0.04 2.03 2.24 2ddsA1 PRO 164 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2ddsA1 PRO 164 HD3 -0.01 0.27 0.23 -0.04 3.65 4.10 2ddsA1 ALA 165 H -0.02 0.14 -0.17 -0.55 8.40 7.80 2ddsA1 ALA 165 HA -0.03 0.14 0.38 -0.75 4.34 4.07 2ddsA1 ALA 165 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2ddsA1 SER 166 H -0.02 0.08 -0.24 -0.55 8.46 7.73 2ddsA1 SER 166 HA -0.03 0.09 0.40 -0.75 4.49 4.19 2ddsA1 SER 166 HB2 -0.02 0.06 0.04 -0.04 3.95 3.98 2ddsA1 SER 166 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2ddsA1 VAL 167 H -0.04 0.42 -0.27 -0.55 8.24 7.80 2ddsA1 VAL 167 HA -0.06 0.05 0.36 -0.75 4.13 3.73 2ddsA1 VAL 167 HB -0.05 0.14 0.10 -0.04 2.12 2.27 2ddsA1 VAL 167 HG13 -0.07 -0.05 -0.20 -0.04 0.97 0.60 2ddsA1 VAL 167 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.73 2ddsA1 ARG 168 H -0.07 0.65 -0.05 -0.55 8.46 8.44 2ddsA1 ARG 168 HA -0.16 -0.05 0.44 -0.75 4.34 3.82 2ddsA1 ARG 168 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 2ddsA1 ARG 168 HB3 -0.07 -0.01 -0.00 -0.04 1.80 1.67 2ddsA1 ARG 168 HG2 -0.06 -0.20 0.03 -0.04 1.67 1.40 2ddsA1 ARG 168 HG3 -0.05 0.12 0.02 -0.04 1.67 1.72 2ddsA1 ARG 168 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.17 2ddsA1 ARG 168 HD3 -0.02 0.25 -0.04 -0.04 3.22 3.37 2ddsA1 THR 169 H -0.07 0.56 -0.22 -0.55 8.28 8.00 2ddsA1 THR 169 HA -0.08 0.03 0.36 -0.75 4.39 3.94 2ddsA1 THR 169 HB -0.05 0.09 0.13 -0.04 4.32 4.44 2ddsA1 THR 169 HG23 -0.04 -0.00 -0.14 -0.04 1.22 0.99 2ddsA1 ASN 170 H -0.08 0.44 -0.28 -0.55 8.53 8.06 2ddsA1 ASN 170 HA -0.05 0.05 0.44 -0.75 4.76 4.44 2ddsA1 ASN 170 HB2 -0.05 0.05 0.10 -0.04 2.88 2.95 2ddsA1 ASN 170 HB3 -0.08 0.12 0.12 -0.04 2.79 2.91 2ddsA1 ASN 170 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2ddsA1 ASN 170 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 2ddsA1 GLN 171 H -0.22 0.49 -0.19 -0.55 8.47 8.01 2ddsA1 GLN 171 HA -0.45 -0.03 0.48 -0.75 4.36 3.61 2ddsA1 GLN 171 HB2 -0.49 0.11 0.15 -0.04 2.15 1.88 2ddsA1 GLN 171 HB3 -1.84 -0.05 0.03 -0.04 2.02 0.11 2ddsA1 GLN 171 HG2 -0.63 -0.06 0.03 -0.04 2.40 1.69 2ddsA1 GLN 171 HG3 -0.33 0.48 0.07 -0.04 2.39 2.57 2ddsA1 GLN 171 HE21 0.01 -0.10 0.07 -0.04 6.97 6.91 2ddsA1 GLN 171 HE22 -0.10 0.41 0.13 -0.04 7.69 8.09 2ddsA1 LEU 172 H -0.17 0.70 -0.09 -0.55 8.37 8.27 2ddsA1 LEU 172 HA -0.09 -0.01 0.34 -0.75 4.35 3.83 2ddsA1 LEU 172 HB2 -0.10 0.12 0.11 -0.04 1.64 1.73 2ddsA1 LEU 172 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.42 2ddsA1 LEU 172 HG -0.12 0.09 0.01 -0.04 1.64 1.58 2ddsA1 LEU 172 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 2ddsA1 LEU 172 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.65 2ddsA1 LYS 173 H -0.08 0.41 -0.42 -0.55 8.42 7.78 2ddsA1 LYS 173 HA -0.03 0.09 0.39 -0.75 4.32 4.02 2ddsA1 LYS 173 HB2 -0.03 0.08 0.11 -0.04 1.87 1.98 2ddsA1 LYS 173 HB3 -0.02 0.15 0.16 -0.04 1.79 2.03 2ddsA1 LYS 173 HG2 0.01 -0.04 -0.16 -0.04 1.46 1.23 2ddsA1 LYS 173 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2ddsA1 LYS 173 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2ddsA1 LYS 173 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2ddsA1 LYS 173 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2ddsA1 LYS 173 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2ddsA1 GLU 174 H -0.01 0.41 -0.24 -0.55 8.60 8.22 2ddsA1 GLU 174 HA 0.08 0.02 0.41 -0.75 4.29 4.05 2ddsA1 GLU 174 HB2 0.23 0.15 0.13 -0.04 2.09 2.55 2ddsA1 GLU 174 HB3 0.18 -0.06 -0.02 -0.04 1.99 2.04 2ddsA1 GLU 174 HG2 0.16 -0.01 0.04 -0.04 2.34 2.49 2ddsA1 GLU 174 HG3 0.09 0.27 0.12 -0.04 2.34 2.78 2ddsA1 ILE 175 H -0.02 0.43 -0.28 -0.55 8.25 7.83 2ddsA1 ILE 175 HA -0.48 -0.00 0.35 -0.75 4.18 3.30 2ddsA1 ILE 175 HB -0.13 0.17 0.09 -0.04 1.89 1.97 2ddsA1 ILE 175 HG12 -0.68 -0.06 -0.11 -0.04 1.49 0.60 2ddsA1 ILE 175 HG13 0.12 0.17 -0.04 -0.04 1.21 1.41 2ddsA1 ILE 175 HG23 -0.34 -0.01 -0.20 -0.04 0.93 0.34 2ddsA1 ILE 175 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 2ddsA1 GLN 176 H -0.06 0.59 -0.11 -0.55 8.47 8.35 2ddsA1 GLN 176 HA -0.04 0.02 0.37 -0.75 4.36 3.95 2ddsA1 GLN 176 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 2ddsA1 GLN 176 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2ddsA1 GLN 176 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 2ddsA1 GLN 176 HG3 -0.02 0.25 0.03 -0.04 2.39 2.61 2ddsA1 GLN 176 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 2ddsA1 GLN 176 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.61 2ddsA1 ASP 177 H 0.00 0.63 -0.18 -0.55 8.40 8.30 2ddsA1 ASP 177 HA 0.00 0.01 0.40 -0.75 4.63 4.30 2ddsA1 ASP 177 HB2 0.06 0.06 0.13 -0.04 2.71 2.93 2ddsA1 ASP 177 HB3 0.06 -0.07 -0.02 -0.04 2.70 2.63 2ddsA1 PHE 178 H 0.11 0.49 -0.33 -0.55 8.34 8.06 2ddsA1 PHE 178 HA -0.00 -0.01 0.40 -0.75 4.62 4.25 2ddsA1 PHE 178 HB2 -0.05 -0.05 0.04 -0.04 3.15 3.06 2ddsA1 PHE 178 HB3 -0.15 0.18 0.14 -0.04 3.06 3.20 2ddsA1 PHE 178 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.09 2ddsA1 PHE 178 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.98 2ddsA1 PHE 178 HZ -0.46 -0.02 -0.15 -0.04 7.32 6.64 2ddsA1 ILE 179 H 0.01 0.54 -0.14 -0.55 8.25 8.11 2ddsA1 ILE 179 HA -0.34 -0.02 0.32 -0.75 4.18 3.40 2ddsA1 ILE 179 HB -0.04 0.14 0.13 -0.04 1.89 2.08 2ddsA1 ILE 179 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.30 2ddsA1 ILE 179 HG13 0.02 0.20 0.01 -0.04 1.21 1.39 2ddsA1 ILE 179 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2ddsA1 ILE 179 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 2ddsA1 LYS 180 H -0.06 0.55 -0.17 -0.55 8.42 8.18 2ddsA1 LYS 180 HA -0.03 0.03 0.38 -0.75 4.32 3.95 2ddsA1 LYS 180 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 2ddsA1 LYS 180 HB3 -0.04 0.08 0.13 -0.04 1.79 1.92 2ddsA1 LYS 180 HG2 -0.04 -0.00 -0.21 -0.04 1.46 1.16 2ddsA1 LYS 180 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 2ddsA1 LYS 180 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 2ddsA1 LYS 180 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2ddsA1 LYS 180 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2ddsA1 LYS 180 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2ddsA1 ASN 181 H -0.12 0.47 -0.22 -0.55 8.53 8.11 2ddsA1 ASN 181 HA -0.08 -0.00 0.39 -0.75 4.76 4.31 2ddsA1 ASN 181 HB2 -0.05 0.17 0.15 -0.04 2.88 3.10 2ddsA1 ASN 181 HB3 -0.15 0.05 0.03 -0.04 2.79 2.67 2ddsA1 ASN 181 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2ddsA1 ASN 181 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 2ddsA1 LYS 182 H -0.37 0.37 -0.47 -0.55 8.42 7.41 2ddsA1 LYS 182 HA -0.30 -0.00 0.32 -0.75 4.32 3.58 2ddsA1 LYS 182 HB2 -0.90 0.11 0.05 -0.04 1.87 1.09 2ddsA1 LYS 182 HB3 -0.40 0.04 -0.03 -0.04 1.79 1.36 2ddsA1 LYS 182 HG2 -0.57 -0.07 -0.10 -0.04 1.46 0.68 2ddsA1 LYS 182 HG3 -0.26 0.01 -0.07 -0.04 1.46 1.09 2ddsA1 LYS 182 HD2 -0.29 0.03 -0.03 -0.04 1.69 1.36 2ddsA1 LYS 182 HD3 -0.81 -0.01 -0.09 -0.04 1.68 0.72 2ddsA1 LYS 182 HE2 -0.04 -0.05 -0.11 -0.04 2.99 2.74 2ddsA1 LYS 182 HE3 -0.51 -0.04 -0.13 -0.04 2.99 2.27 2ddsA1 ASN 183 H -0.13 0.36 -0.39 -0.55 8.53 7.82 2ddsA1 ASN 183 HA -0.06 0.04 0.25 -0.75 4.76 4.24 2ddsA1 ASN 183 HB2 -0.06 0.03 -0.15 -0.04 2.88 2.65 2ddsA1 ASN 183 HB3 -0.07 0.15 0.04 -0.04 2.79 2.87 2ddsA1 ASN 183 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.90 2ddsA1 ASN 183 HD22 -0.03 0.01 0.03 -0.04 7.74 7.70 2ddsA1 ILE 184 H -0.05 0.13 -0.15 -0.55 8.25 7.62 2ddsA1 ILE 184 HA -0.10 0.11 0.48 -0.75 4.18 3.92 2ddsA1 ILE 184 HB -0.23 -0.01 -0.02 -0.04 1.89 1.59 2ddsA1 ILE 184 HG12 -0.32 0.01 -0.13 -0.04 1.49 1.01 2ddsA1 ILE 184 HG13 -0.27 -0.03 -0.20 -0.04 1.21 0.67 2ddsA1 ILE 184 HG23 -0.57 0.04 -0.16 -0.04 0.93 0.19 2ddsA1 ILE 184 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 2ddsA1 PRO 185 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2ddsA1 PRO 185 HB2 0.06 -0.05 0.06 -0.04 2.28 2.31 2ddsA1 PRO 185 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 2ddsA1 PRO 185 HG2 0.07 0.01 0.08 -0.04 2.03 2.14 2ddsA1 PRO 185 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2ddsA1 PRO 185 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 2ddsA1 PRO 185 HD3 -0.01 0.27 0.26 -0.04 3.65 4.14 2ddsA1 ASN 186 H -0.04 0.12 0.17 -0.55 8.53 8.23 2ddsA1 ASN 186 HA -0.09 0.21 0.57 -0.75 4.76 4.71 2ddsA1 ASN 186 HB2 -0.16 0.14 0.15 -0.04 2.88 2.96 2ddsA1 ASN 186 HB3 -0.17 0.04 0.17 -0.04 2.79 2.79 2ddsA1 ASN 186 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.84 2ddsA1 ASN 186 HD22 -0.08 0.06 -0.00 -0.04 7.74 7.67 2ddsA1 ASN 187 H -0.01 0.01 -0.54 -0.55 8.53 7.44 2ddsA1 ASN 187 HA -0.10 0.23 0.82 -0.75 4.76 4.95 2ddsA1 ASN 187 HB2 -0.05 0.01 0.13 -0.04 2.88 2.93 2ddsA1 ASN 187 HB3 -0.03 -0.02 -0.04 -0.04 2.79 2.66 2ddsA1 ASN 187 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 2ddsA1 ASN 187 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 2ddsA1 GLU 188 H -0.00 0.41 -0.19 -0.55 8.60 8.28 2ddsA1 GLU 188 HA -0.05 0.15 0.91 -0.75 4.29 4.55 2ddsA1 GLU 188 HB2 0.15 0.08 0.03 -0.04 2.09 2.31 2ddsA1 GLU 188 HB3 0.28 0.21 0.13 -0.04 1.99 2.57 2ddsA1 GLU 188 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 2ddsA1 GLU 188 HG3 0.09 -0.18 -0.17 -0.04 2.34 2.03 2ddsA1 TYR 189 H 0.16 0.15 0.17 -0.55 8.29 8.22 2ddsA1 TYR 189 HA 0.08 0.19 0.64 -0.75 4.56 4.71 2ddsA1 TYR 189 HB2 0.05 -0.07 0.12 -0.04 3.06 3.12 2ddsA1 TYR 189 HB3 0.05 0.02 -0.05 -0.04 2.98 2.95 2ddsA1 TYR 189 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 2ddsA1 TYR 189 HE2 0.02 -0.01 -0.26 -0.04 6.85 6.55 2ddsA1 VAL 190 H 0.13 0.28 0.20 -0.55 8.24 8.30 2ddsA1 VAL 190 HA 0.14 0.22 1.01 -0.75 4.13 4.74 2ddsA1 VAL 190 HB -0.16 -0.05 0.17 -0.04 2.12 2.04 2ddsA1 VAL 190 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2ddsA1 VAL 190 HG23 -0.52 0.04 -0.21 -0.04 0.95 0.22 2ddsA1 LEU 191 H 0.10 0.78 0.36 -0.55 8.37 9.07 2ddsA1 LEU 191 HA 0.07 0.31 1.09 -0.75 4.35 5.07 2ddsA1 LEU 191 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 2ddsA1 LEU 191 HB3 0.06 -0.01 -0.10 -0.04 1.64 1.55 2ddsA1 LEU 191 HG 0.09 -0.04 -0.24 -0.04 1.64 1.41 2ddsA1 LEU 191 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.73 2ddsA1 LEU 191 HD23 0.07 0.02 -0.28 -0.04 0.89 0.65 2ddsA1 ILE 192 H 0.05 0.72 0.34 -0.55 8.25 8.81 2ddsA1 ILE 192 HA 0.02 0.21 0.98 -0.75 4.18 4.64 2ddsA1 ILE 192 HB -0.00 -0.04 0.05 -0.04 1.89 1.85 2ddsA1 ILE 192 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.24 2ddsA1 ILE 192 HG13 -0.02 0.05 -0.27 -0.04 1.21 0.94 2ddsA1 ILE 192 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2ddsA1 ILE 192 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.62 2ddsA1 GLY 193 H 0.05 0.75 0.38 -0.55 8.43 9.06 2ddsA1 GLY 193 HA2 0.10 0.25 0.92 -0.51 4.01 4.77 2ddsA1 GLY 193 HA3 0.07 -0.03 0.40 -0.51 4.01 3.95 2ddsA1 GLY 194 H 0.11 0.59 0.40 -0.55 8.43 8.99 2ddsA1 GLY 194 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 2ddsA1 GLY 194 HA3 0.07 0.41 0.90 -0.51 4.01 4.88 2ddsA1 ASP 195 H -0.02 0.28 0.21 -0.55 8.40 8.32 2ddsA1 ASP 195 HA 0.05 0.09 0.67 -0.75 4.63 4.69 2ddsA1 ASP 195 HB2 -0.27 -0.03 0.09 -0.04 2.71 2.46 2ddsA1 ASP 195 HB3 -0.24 0.02 0.26 -0.04 2.70 2.70 2ddsA1 MET 196 H 0.22 0.57 0.35 -0.55 8.47 9.07 2ddsA1 MET 196 HA 0.11 0.03 0.47 -0.75 4.52 4.39 2ddsA1 MET 196 HB2 0.23 0.03 0.04 -0.04 2.15 2.41 2ddsA1 MET 196 HB3 0.02 0.00 0.01 -0.04 2.03 2.02 2ddsA1 MET 196 HG2 0.27 0.10 -0.05 -0.04 2.63 2.90 2ddsA1 MET 196 HG3 -0.00 0.03 -0.11 -0.04 2.56 2.43 2ddsA1 MET 196 HE3 0.05 0.03 -0.34 -0.04 2.10 1.79 2ddsA1 ASN 197 H 0.14 0.10 -0.17 -0.55 8.53 8.05 2ddsA1 ASN 197 HA 0.06 -0.07 0.20 -0.75 4.76 4.19 2ddsA1 ASN 197 HB2 0.04 0.19 -0.48 -0.04 2.88 2.59 2ddsA1 ASN 197 HB3 -0.00 -0.04 0.20 -0.04 2.79 2.90 2ddsA1 ASN 197 HD21 0.12 -0.13 -0.11 -0.04 7.03 6.86 2ddsA1 ASN 197 HD22 0.05 0.54 -0.32 -0.04 7.74 7.97 2ddsA1 VAL 198 H 0.20 0.14 -0.36 -0.55 8.24 7.67 2ddsA1 VAL 198 HA 0.07 0.10 0.68 -0.75 4.13 4.22 2ddsA1 VAL 198 HB 0.06 -0.02 -0.05 -0.04 2.12 2.06 2ddsA1 VAL 198 HG13 0.07 -0.01 -0.35 -0.04 0.97 0.64 2ddsA1 VAL 198 HG23 -0.03 0.08 -0.20 -0.04 0.95 0.76 2ddsA1 ASN 199 H 0.10 0.14 0.02 -0.55 8.53 8.24 2ddsA1 ASN 199 HA 0.19 0.32 0.74 -0.75 4.76 5.26 2ddsA1 ASN 199 HB2 0.07 0.01 -0.01 -0.04 2.88 2.91 2ddsA1 ASN 199 HB3 0.06 0.04 0.10 -0.04 2.79 2.95 2ddsA1 ASN 199 HD21 0.05 0.10 0.05 -0.04 7.03 7.19 2ddsA1 ASN 199 HD22 0.04 0.03 0.00 -0.04 7.74 7.77 2ddsA1 LYS 200 H 0.18 0.42 0.36 -0.55 8.42 8.82 2ddsA1 LYS 200 HA -0.41 0.10 0.55 -0.75 4.32 3.81 2ddsA1 LYS 200 HB2 -0.04 0.10 0.04 -0.04 1.87 1.93 2ddsA1 LYS 200 HB3 -0.35 -0.03 0.12 -0.04 1.79 1.49 2ddsA1 LYS 200 HG2 -0.63 -0.08 -0.13 -0.04 1.46 0.57 2ddsA1 LYS 200 HG3 -1.33 -0.04 0.03 -0.04 1.46 0.08 2ddsA1 LYS 200 HD2 -0.72 0.04 -0.02 -0.04 1.69 0.94 2ddsA1 LYS 200 HD3 -0.43 0.05 -0.04 -0.04 1.68 1.21 2ddsA1 LYS 200 HE2 -2.42 0.08 -0.04 -0.04 2.99 0.57 2ddsA1 LYS 200 HE3 -1.99 -0.04 -0.04 -0.04 2.99 0.88 2ddsA1 ILE 201 H -0.01 -0.04 0.06 -0.55 8.25 7.71 2ddsA1 ILE 201 HA -0.13 0.03 0.45 -0.75 4.18 3.78 2ddsA1 ILE 201 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 2ddsA1 ILE 201 HG12 -0.04 0.11 0.06 -0.04 1.49 1.58 2ddsA1 ILE 201 HG13 0.05 -0.21 0.14 -0.04 1.21 1.14 2ddsA1 ILE 201 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 2ddsA1 ILE 201 HD13 0.03 0.05 -0.16 -0.04 0.88 0.76 2ddsA1 ASN 202 H -0.09 0.13 0.26 -0.55 8.53 8.28 2ddsA1 ASN 202 HA -0.04 0.01 0.38 -0.75 4.76 4.35 2ddsA1 ASN 202 HB2 -0.01 0.28 0.09 -0.04 2.88 3.19 2ddsA1 ASN 202 HB3 -0.01 -0.01 0.24 -0.04 2.79 2.97 2ddsA1 ASN 202 HD21 -0.02 0.03 0.01 -0.04 7.03 7.02 2ddsA1 ASN 202 HD22 -0.02 -0.01 0.09 -0.04 7.74 7.75 2ddsA1 ALA 203 H -0.13 0.37 -0.05 -0.55 8.40 8.04 2ddsA1 ALA 203 HA 0.01 0.15 0.91 -0.75 4.34 4.66 2ddsA1 ALA 203 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2ddsA1 GLU 204 H -0.16 0.06 0.19 -0.55 8.60 8.14 2ddsA1 GLU 204 HA -0.05 0.11 0.35 -0.75 4.29 3.95 2ddsA1 GLU 204 HB2 -0.03 0.09 0.05 -0.04 2.09 2.15 2ddsA1 GLU 204 HB3 -0.29 0.04 0.13 -0.04 1.99 1.83 2ddsA1 GLU 204 HG2 -0.05 0.00 -0.05 -0.04 2.34 2.20 2ddsA1 GLU 204 HG3 -0.09 0.07 0.01 -0.04 2.34 2.29 2ddsA1 ASN 205 H 0.00 -0.00 -0.38 -0.55 8.53 7.61 2ddsA1 ASN 205 HA 0.04 0.26 0.79 -0.75 4.76 5.09 2ddsA1 ASN 205 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.78 2ddsA1 ASN 205 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 2ddsA1 ASN 205 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.98 2ddsA1 ASN 205 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2ddsA1 ASN 206 H 0.06 0.36 -0.31 -0.55 8.53 8.09 2ddsA1 ASN 206 HA 0.04 0.13 0.78 -0.75 4.76 4.96 2ddsA1 ASN 206 HB2 0.03 0.06 0.09 -0.04 2.88 3.02 2ddsA1 ASN 206 HB3 0.06 0.05 0.30 -0.04 2.79 3.16 2ddsA1 ASN 206 HD21 0.03 0.04 -0.04 -0.04 7.03 7.01 2ddsA1 ASN 206 HD22 0.03 0.09 0.05 -0.04 7.74 7.87 2ddsA1 ASN 207 H 0.04 0.26 0.13 -0.55 8.53 8.41 2ddsA1 ASN 207 HA 0.06 0.14 0.38 -0.75 4.76 4.57 2ddsA1 ASN 207 HB2 0.02 -0.02 0.09 -0.04 2.88 2.93 2ddsA1 ASN 207 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 2ddsA1 ASN 207 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 2ddsA1 ASN 207 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 2ddsA1 ASP 208 H 0.04 -0.03 -0.48 -0.55 8.40 7.38 2ddsA1 ASP 208 HA 0.02 0.26 0.83 -0.75 4.63 4.98 2ddsA1 ASP 208 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.64 2ddsA1 ASP 208 HB3 0.02 -0.00 0.04 -0.04 2.70 2.71 2ddsA1 SER 209 H 0.07 0.33 -0.14 -0.55 8.46 8.18 2ddsA1 SER 209 HA 0.05 0.09 0.44 -0.75 4.49 4.32 2ddsA1 SER 209 HB2 0.11 -0.08 0.18 -0.04 3.95 4.12 2ddsA1 SER 209 HB3 0.08 0.06 0.22 -0.04 3.93 4.25 2ddsA1 GLU 210 H 0.06 0.17 0.17 -0.55 8.60 8.46 2ddsA1 GLU 210 HA 0.01 0.13 0.38 -0.75 4.29 4.06 2ddsA1 GLU 210 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 2ddsA1 GLU 210 HB3 0.05 -0.02 0.11 -0.04 1.99 2.08 2ddsA1 GLU 210 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.08 2ddsA1 GLU 210 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2ddsA1 TYR 211 H 0.18 0.06 -0.26 -0.55 8.29 7.72 2ddsA1 TYR 211 HA -0.04 0.06 0.20 -0.75 4.56 4.02 2ddsA1 TYR 211 HB2 0.07 0.16 -0.15 -0.04 3.06 3.09 2ddsA1 TYR 211 HB3 0.06 -0.03 -0.03 -0.04 2.98 2.93 2ddsA1 TYR 211 HD2 0.10 0.05 -0.23 -0.04 7.15 7.03 2ddsA1 TYR 211 HE2 0.30 0.07 -0.08 -0.04 6.85 7.10 2ddsA1 ALA 212 H 0.15 0.09 -0.34 -0.55 8.40 7.75 2ddsA1 ALA 212 HA -0.03 0.06 0.32 -0.75 4.34 3.94 2ddsA1 ALA 212 HB3 0.07 0.08 -0.05 -0.04 1.41 1.47 2ddsA1 SER 213 H -0.01 0.40 -0.35 -0.55 8.46 7.96 2ddsA1 SER 213 HA -0.02 0.04 0.34 -0.75 4.49 4.09 2ddsA1 SER 213 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 2ddsA1 SER 213 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 2ddsA1 MET 214 H -0.19 0.42 -0.45 -0.55 8.47 7.70 2ddsA1 MET 214 HA -0.21 -0.01 0.33 -0.75 4.52 3.86 2ddsA1 MET 214 HB2 -0.32 -0.02 0.03 -0.04 2.15 1.80 2ddsA1 MET 214 HB3 -0.72 0.23 0.07 -0.04 2.03 1.57 2ddsA1 MET 214 HG2 -0.75 0.03 -0.35 -0.04 2.63 1.52 2ddsA1 MET 214 HG3 -0.34 -0.05 -0.08 -0.04 2.56 2.05 2ddsA1 MET 214 HE3 -1.36 0.01 -0.13 -0.04 2.10 0.57 2ddsA1 PHE 215 H -0.28 0.35 -0.22 -0.55 8.34 7.63 2ddsA1 PHE 215 HA -0.11 -0.00 0.34 -0.75 4.62 4.09 2ddsA1 PHE 215 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 2ddsA1 PHE 215 HB3 -0.10 0.27 -0.01 -0.04 3.06 3.18 2ddsA1 PHE 215 HD2 -0.28 0.06 -0.19 -0.04 7.28 6.83 2ddsA1 PHE 215 HE2 -0.78 -0.01 -0.10 -0.04 7.38 6.45 2ddsA1 PHE 215 HZ 0.09 -0.05 -0.07 -0.04 7.32 7.26 2ddsA1 LYS 216 H 0.01 0.27 -0.28 -0.55 8.42 7.87 2ddsA1 LYS 216 HA 0.02 0.08 0.48 -0.75 4.32 4.14 2ddsA1 LYS 216 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2ddsA1 LYS 216 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 2ddsA1 LYS 216 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2ddsA1 LYS 216 HG3 0.03 0.17 0.02 -0.04 1.46 1.63 2ddsA1 LYS 216 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 2ddsA1 LYS 216 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 2ddsA1 LYS 216 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2ddsA1 LYS 216 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2ddsA1 THR 217 H -0.06 0.66 -0.05 -0.55 8.28 8.28 2ddsA1 THR 217 HA -0.04 0.02 0.34 -0.75 4.39 3.97 2ddsA1 THR 217 HB -0.09 0.06 0.07 -0.04 4.32 4.32 2ddsA1 THR 217 HG23 -0.06 0.00 -0.21 -0.04 1.22 0.91 2ddsA1 LEU 218 H -0.08 0.47 -0.22 -0.55 8.37 7.99 2ddsA1 LEU 218 HA -0.05 0.09 0.57 -0.75 4.35 4.21 2ddsA1 LEU 218 HB2 -0.09 0.06 -0.03 -0.04 1.64 1.54 2ddsA1 LEU 218 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.47 2ddsA1 LEU 218 HG -0.12 0.00 -0.06 -0.04 1.64 1.42 2ddsA1 LEU 218 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2ddsA1 LEU 218 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 2ddsA1 ASN 219 H -0.01 0.23 -0.62 -0.55 8.53 7.59 2ddsA1 ASN 219 HA 0.02 0.06 0.34 -0.75 4.76 4.42 2ddsA1 ASN 219 HB2 0.02 0.09 0.11 -0.04 2.88 3.06 2ddsA1 ASN 219 HB3 0.01 -0.10 0.17 -0.04 2.79 2.83 2ddsA1 ASN 219 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 2ddsA1 ASN 219 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 2ddsA1 ALA 220 H 0.08 0.42 -0.01 -0.55 8.40 8.35 2ddsA1 ALA 220 HA 0.07 0.15 1.05 -0.75 4.34 4.86 2ddsA1 ALA 220 HB3 0.11 -0.03 -0.18 -0.04 1.41 1.27 2ddsA1 SER 221 H 0.08 0.46 0.22 -0.55 8.46 8.67 2ddsA1 SER 221 HA -0.06 0.10 0.66 -0.75 4.49 4.44 2ddsA1 SER 221 HB2 -0.05 0.02 0.06 -0.04 3.95 3.93 2ddsA1 SER 221 HB3 -0.01 0.02 0.03 -0.04 3.93 3.94 2ddsA1 VAL 222 H -0.25 0.13 0.14 -0.55 8.24 7.72 2ddsA1 VAL 222 HA -0.53 0.13 0.72 -0.75 4.13 3.71 2ddsA1 VAL 222 HB -0.27 -0.03 0.13 -0.04 2.12 1.91 2ddsA1 VAL 222 HG13 -0.14 0.04 -0.06 -0.04 0.97 0.78 2ddsA1 VAL 222 HG23 -1.08 -0.01 -0.01 -0.04 0.95 -0.19 2ddsA1 PRO 223 HA -0.23 0.16 0.66 -0.51 4.44 4.53 2ddsA1 PRO 223 HB2 -0.23 0.04 -0.09 -0.04 2.28 1.95 2ddsA1 PRO 223 HB3 -0.10 0.01 -0.02 -0.04 2.02 1.87 2ddsA1 PRO 223 HG2 -0.58 -0.02 -0.08 -0.04 2.03 1.30 2ddsA1 PRO 223 HG3 0.10 0.02 -0.02 -0.04 2.03 2.08 2ddsA1 PRO 223 HD2 0.09 0.01 0.19 -0.04 3.68 3.93 2ddsA1 PRO 223 HD3 0.13 0.23 0.18 -0.04 3.65 4.16 2ddsA1 SER 224 H -0.33 0.63 0.45 -0.55 8.46 8.66 2ddsA1 SER 224 HA -0.17 0.06 0.64 -0.75 4.49 4.26 2ddsA1 SER 224 HB2 -0.21 -0.05 0.17 -0.04 3.95 3.81 2ddsA1 SER 224 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2ddsA1 TYR 225 H 0.05 0.14 0.21 -0.55 8.29 8.14 2ddsA1 TYR 225 HA 0.06 0.29 1.09 -0.75 4.56 5.24 2ddsA1 TYR 225 HB2 -0.03 -0.06 0.14 -0.04 3.06 3.07 2ddsA1 TYR 225 HB3 -0.01 0.05 0.03 -0.04 2.98 3.01 2ddsA1 TYR 225 HD2 0.06 0.01 0.03 -0.04 7.15 7.21 2ddsA1 TYR 225 HE2 0.26 -0.04 -0.03 -0.04 6.85 7.00 2ddsA1 THR 226 H 0.18 0.63 0.41 -0.55 8.28 8.94 2ddsA1 THR 226 HA 0.10 0.17 0.84 -0.75 4.39 4.75 2ddsA1 THR 226 HB 0.08 -0.08 0.13 -0.04 4.32 4.40 2ddsA1 THR 226 HG23 0.09 0.01 -0.27 -0.04 1.22 1.01 2ddsA1 GLY 227 H 0.07 0.09 0.17 -0.55 8.43 8.22 2ddsA1 GLY 227 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 2ddsA1 GLY 227 HA3 0.08 0.13 0.71 -0.51 4.01 4.42 2ddsA1 HIS 228 H 0.12 0.55 0.29 -0.55 8.41 8.83 2ddsA1 HIS 228 HA 0.00 0.02 0.44 -0.75 4.63 4.34 2ddsA1 HIS 228 HB2 -0.11 0.03 0.04 -0.04 3.26 3.18 2ddsA1 HIS 228 HB3 -0.05 0.06 -0.01 -0.04 3.20 3.16 2ddsA1 HIS 228 HD2 0.16 0.38 0.06 -0.04 6.97 7.52 2ddsA1 HIS 228 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 2ddsA1 THR 229 H -0.67 0.09 0.13 -0.55 8.28 7.29 2ddsA1 THR 229 HA -0.04 0.26 0.61 -0.75 4.39 4.47 2ddsA1 THR 229 HB -0.11 -0.05 0.12 -0.04 4.32 4.24 2ddsA1 THR 229 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.14 2ddsA1 ALA 230 H -0.47 0.23 -0.24 -0.55 8.40 7.37 2ddsA1 ALA 230 HA 0.06 0.05 0.49 -0.75 4.34 4.19 2ddsA1 ALA 230 HB3 -0.02 0.04 -0.20 -0.04 1.41 1.19 2ddsA1 THR 231 H -0.14 0.24 0.43 -0.55 8.28 8.27 2ddsA1 THR 231 HA 0.11 0.31 0.98 -0.75 4.39 5.03 2ddsA1 THR 231 HB -0.01 0.16 0.21 -0.04 4.32 4.64 2ddsA1 THR 231 HG23 -0.60 0.05 -0.03 -0.04 1.22 0.60 2ddsA1 TRP 232 H 0.05 0.45 0.16 -0.55 7.97 8.08 2ddsA1 TRP 232 HA -0.45 0.30 0.84 -0.75 4.62 4.56 2ddsA1 TRP 232 HB2 -0.59 -0.04 -0.02 -0.04 3.23 2.53 2ddsA1 TRP 232 HB3 -0.24 -0.06 0.22 -0.04 3.23 3.10 2ddsA1 TRP 232 HD1 -0.83 0.05 -0.15 -0.04 7.22 6.25 2ddsA1 TRP 232 HE1 -0.23 -0.04 -0.07 -0.04 10.20 9.82 2ddsA1 TRP 232 HE3 -0.15 -0.07 0.02 -0.04 7.59 7.35 2ddsA1 TRP 232 HZ2 -0.12 0.02 -0.04 -0.04 7.44 7.25 2ddsA1 TRP 232 HZ3 -0.17 0.09 -0.07 -0.04 7.13 6.94 2ddsA1 TRP 232 HH2 -0.53 0.03 -0.02 -0.04 7.19 6.62 2ddsA1 ASP 233 H -0.53 0.32 -0.01 -0.55 8.40 7.63 2ddsA1 ASP 233 HA -0.32 0.17 1.03 -0.75 4.63 4.76 2ddsA1 ASP 233 HB2 0.09 0.01 -0.25 -0.04 2.71 2.52 2ddsA1 ASP 233 HB3 0.06 0.06 0.09 -0.04 2.70 2.86 2ddsA1 ALA 234 H -0.56 0.36 0.03 -0.55 8.40 7.68 2ddsA1 ALA 234 HA -0.33 -0.03 0.28 -0.75 4.34 3.51 2ddsA1 ALA 234 HB3 -0.30 0.07 -0.08 -0.04 1.41 1.06 2ddsA1 THR 235 H -0.12 -0.06 -0.43 -0.55 8.28 7.12 2ddsA1 THR 235 HA -0.04 0.27 0.61 -0.75 4.39 4.48 2ddsA1 THR 235 HB -0.01 0.05 0.10 -0.04 4.32 4.43 2ddsA1 THR 235 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.12 2ddsA1 THR 236 H -0.04 0.11 -0.22 -0.55 8.28 7.58 2ddsA1 THR 236 HA 0.01 0.24 0.76 -0.75 4.39 4.64 2ddsA1 THR 236 HB -0.01 0.03 0.09 -0.04 4.32 4.39 2ddsA1 THR 236 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.96 2ddsA1 ASN 237 H -0.09 0.30 0.15 -0.55 8.53 8.34 2ddsA1 ASN 237 HA 0.02 0.17 0.83 -0.75 4.76 5.04 2ddsA1 ASN 237 HB2 -0.51 0.04 0.04 -0.04 2.88 2.41 2ddsA1 ASN 237 HB3 -0.35 0.03 0.12 -0.04 2.79 2.55 2ddsA1 ASN 237 HD21 -0.20 0.63 0.15 -0.04 7.03 7.57 2ddsA1 ASN 237 HD22 -0.84 0.02 -0.13 -0.04 7.74 6.76 2ddsA1 SER 238 H 0.05 0.21 0.13 -0.55 8.46 8.30 2ddsA1 SER 238 HA 0.07 0.18 0.33 -0.75 4.49 4.32 2ddsA1 SER 238 HB2 0.13 0.14 0.10 -0.04 3.95 4.28 2ddsA1 SER 238 HB3 0.05 0.11 0.10 -0.04 3.93 4.15 2ddsA1 ILE 239 H 0.04 0.10 -0.15 -0.55 8.25 7.70 2ddsA1 ILE 239 HA 0.13 0.17 0.49 -0.75 4.18 4.22 2ddsA1 ILE 239 HB -0.20 -0.04 -0.13 -0.04 1.89 1.47 2ddsA1 ILE 239 HG12 -0.28 0.07 -0.10 -0.04 1.49 1.13 2ddsA1 ILE 239 HG13 0.07 -0.12 -0.10 -0.04 1.21 1.02 2ddsA1 ILE 239 HG23 -0.72 0.01 -0.13 -0.04 0.93 0.05 2ddsA1 ILE 239 HD13 0.14 0.02 -0.31 -0.04 0.88 0.69 2ddsA1 ALA 240 H -0.15 0.08 -0.20 -0.55 8.40 7.57 2ddsA1 ALA 240 HA -0.06 0.02 0.35 -0.75 4.34 3.89 2ddsA1 ALA 240 HB3 -0.63 0.07 -0.08 -0.04 1.41 0.72 2ddsA1 LYS 241 H -0.03 0.43 -0.27 -0.55 8.42 8.00 2ddsA1 LYS 241 HA -0.03 0.09 0.27 -0.75 4.32 3.89 2ddsA1 LYS 241 HB2 -0.01 0.17 0.08 -0.04 1.87 2.06 2ddsA1 LYS 241 HB3 0.07 -0.01 0.03 -0.04 1.79 1.85 2ddsA1 LYS 241 HG2 0.04 -0.05 -0.13 -0.04 1.46 1.29 2ddsA1 LYS 241 HG3 -0.00 0.07 0.08 -0.04 1.46 1.57 2ddsA1 LYS 241 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 2ddsA1 LYS 241 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 2ddsA1 LYS 241 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2ddsA1 LYS 241 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2ddsA1 TYR 242 H 0.28 0.26 -0.34 -0.55 8.29 7.94 2ddsA1 TYR 242 HA 0.09 0.03 0.39 -0.75 4.56 4.32 2ddsA1 TYR 242 HB2 0.35 0.02 0.12 -0.04 3.06 3.51 2ddsA1 TYR 242 HB3 0.35 0.06 0.17 -0.04 2.98 3.52 2ddsA1 TYR 242 HD2 0.28 -0.01 -0.06 -0.04 7.15 7.32 2ddsA1 TYR 242 HE2 -0.30 -0.02 -0.05 -0.04 6.85 6.43 2ddsA1 ASN 243 H 0.23 0.39 -0.14 -0.55 8.53 8.46 2ddsA1 ASN 243 HA -0.20 0.04 0.47 -0.75 4.76 4.32 2ddsA1 ASN 243 HB2 0.28 0.01 0.12 -0.04 2.88 3.25 2ddsA1 ASN 243 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.66 2ddsA1 ASN 243 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 2ddsA1 ASN 243 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 2ddsA1 PHE 244 H 0.17 0.69 -0.08 -0.55 8.34 8.57 2ddsA1 PHE 244 HA 0.05 0.17 0.81 -0.75 4.62 4.90 2ddsA1 PHE 244 HB2 0.13 -0.01 0.15 -0.04 3.15 3.37 2ddsA1 PHE 244 HB3 0.15 -0.10 0.10 -0.04 3.06 3.17 2ddsA1 PHE 244 HD2 0.26 -0.02 -0.06 -0.04 7.28 7.41 2ddsA1 PHE 244 HE2 0.14 -0.04 -0.04 -0.04 7.38 7.39 2ddsA1 PHE 244 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.31 2ddsA1 PRO 245 HA 0.00 0.08 0.45 -0.51 4.44 4.45 2ddsA1 PRO 245 HB2 0.01 -0.09 0.05 -0.04 2.28 2.21 2ddsA1 PRO 245 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2ddsA1 PRO 245 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.95 2ddsA1 PRO 245 HG3 -0.02 0.39 0.14 -0.04 2.03 2.49 2ddsA1 PRO 245 HD2 -0.02 -0.02 0.06 -0.04 3.68 3.66 2ddsA1 PRO 245 HD3 -0.09 0.26 -0.54 -0.04 3.65 3.23 2ddsA1 ASP 246 H 0.07 0.07 -0.24 -0.55 8.40 7.75 2ddsA1 ASP 246 HA 0.02 0.24 0.79 -0.75 4.63 4.93 2ddsA1 ASP 246 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.71 2ddsA1 ASP 246 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 2ddsA1 SER 247 H 0.08 0.39 -0.29 -0.55 8.46 8.10 2ddsA1 SER 247 HA 0.10 0.10 0.58 -0.75 4.49 4.51 2ddsA1 SER 247 HB2 0.06 0.05 0.09 -0.04 3.95 4.12 2ddsA1 SER 247 HB3 0.27 0.05 -0.01 -0.04 3.93 4.19 2ddsA1 PRO 248 HA -0.00 0.00 0.46 -0.51 4.44 4.39 2ddsA1 PRO 248 HB2 0.05 0.02 0.05 -0.04 2.28 2.35 2ddsA1 PRO 248 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 2ddsA1 PRO 248 HG2 0.04 -0.00 0.09 -0.04 2.03 2.12 2ddsA1 PRO 248 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2ddsA1 PRO 248 HD2 0.07 0.02 0.21 -0.04 3.68 3.95 2ddsA1 PRO 248 HD3 0.06 0.30 0.33 -0.04 3.65 4.30 2ddsA1 ALA 249 H -0.02 0.05 0.18 -0.55 8.40 8.07 2ddsA1 ALA 249 HA -0.08 0.11 0.60 -0.75 4.34 4.21 2ddsA1 ALA 249 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 2ddsA1 GLU 250 H 0.12 0.57 0.39 -0.55 8.60 9.14 2ddsA1 GLU 250 HA 0.10 0.16 0.88 -0.75 4.29 4.67 2ddsA1 GLU 250 HB2 0.34 0.02 0.09 -0.04 2.09 2.50 2ddsA1 GLU 250 HB3 0.12 -0.09 -0.05 -0.04 1.99 1.93 2ddsA1 GLU 250 HG2 0.10 -0.02 -0.03 -0.04 2.34 2.35 2ddsA1 GLU 250 HG3 0.22 0.30 -0.37 -0.04 2.34 2.44 2ddsA1 TYR 251 H 0.15 0.15 0.19 -0.55 8.29 8.23 2ddsA1 TYR 251 HA -0.04 -0.09 0.95 -0.75 4.56 4.63 2ddsA1 TYR 251 HB2 -0.11 0.16 0.11 -0.04 3.06 3.18 2ddsA1 TYR 251 HB3 -0.09 -0.26 0.33 -0.04 2.98 2.91 2ddsA1 TYR 251 HD2 -0.26 0.07 -0.30 -0.04 7.15 6.62 2ddsA1 TYR 251 HE2 -0.30 0.15 -0.11 -0.04 6.85 6.55 2ddsA1 LEU 252 H -0.16 0.06 0.12 -0.55 8.37 7.85 2ddsA1 LEU 252 HA 0.22 0.51 1.00 -0.75 4.35 5.33 2ddsA1 LEU 252 HB2 0.12 0.06 -0.07 -0.04 1.64 1.70 2ddsA1 LEU 252 HB3 0.12 -0.18 0.05 -0.04 1.64 1.58 2ddsA1 LEU 252 HG 0.07 -0.13 -0.43 -0.04 1.64 1.11 2ddsA1 LEU 252 HD13 -0.09 0.03 -0.10 -0.04 0.93 0.73 2ddsA1 LEU 252 HD23 0.08 0.06 -0.49 -0.04 0.89 0.50 2ddsA1 ASP 253 H -0.39 0.05 0.13 -0.55 8.40 7.65 2ddsA1 ASP 253 HA 0.05 0.23 1.11 -0.75 4.63 5.26 2ddsA1 ASP 253 HB2 -0.14 0.03 0.09 -0.04 2.71 2.65 2ddsA1 ASP 253 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.66 2ddsA1 TYR 254 H 0.23 0.56 0.37 -0.55 8.29 8.91 2ddsA1 TYR 254 HA 0.20 0.19 0.80 -0.75 4.56 5.00 2ddsA1 TYR 254 HB2 0.10 0.00 -0.10 -0.04 3.06 3.02 2ddsA1 TYR 254 HB3 0.22 0.04 -0.04 -0.04 2.98 3.16 2ddsA1 TYR 254 HD2 0.34 0.02 -0.16 -0.04 7.15 7.31 2ddsA1 TYR 254 HE2 0.35 0.02 -0.10 -0.04 6.85 7.07 2ddsA1 ILE 255 H 0.27 0.29 0.01 -0.55 8.25 8.27 2ddsA1 ILE 255 HA 0.12 0.19 0.73 -0.75 4.18 4.47 2ddsA1 ILE 255 HB 0.09 0.00 0.07 -0.04 1.89 2.01 2ddsA1 ILE 255 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.46 2ddsA1 ILE 255 HG13 0.10 -0.13 -0.55 -0.04 1.21 0.59 2ddsA1 ILE 255 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 2ddsA1 ILE 255 HD13 0.05 -0.02 -0.26 -0.04 0.88 0.61 2ddsA1 ILE 256 H 0.10 0.67 0.26 -0.55 8.25 8.72 2ddsA1 ILE 256 HA 0.10 0.20 0.96 -0.75 4.18 4.70 2ddsA1 ILE 256 HB 0.20 0.19 0.07 -0.04 1.89 2.32 2ddsA1 ILE 256 HG12 0.05 0.06 0.04 -0.04 1.49 1.59 2ddsA1 ILE 256 HG13 0.04 0.01 -0.22 -0.04 1.21 1.00 2ddsA1 ILE 256 HG23 0.31 -0.04 -0.20 -0.04 0.93 0.96 2ddsA1 ILE 256 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.47 2ddsA1 ALA 257 H 0.08 0.19 0.16 -0.55 8.40 8.28 2ddsA1 ALA 257 HA 0.08 0.29 1.11 -0.75 4.34 5.06 2ddsA1 ALA 257 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 2ddsA1 SER 258 H 0.08 0.62 0.34 -0.55 8.46 8.95 2ddsA1 SER 258 HA 0.07 0.16 0.51 -0.75 4.49 4.47 2ddsA1 SER 258 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 2ddsA1 SER 258 HB3 0.09 -0.02 0.17 -0.04 3.93 4.13 2ddsA1 LYS 259 H 0.05 0.96 0.50 -0.55 8.42 9.39 2ddsA1 LYS 259 HA 0.04 0.12 0.55 -0.75 4.32 4.28 2ddsA1 LYS 259 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 2ddsA1 LYS 259 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2ddsA1 LYS 259 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2ddsA1 LYS 259 HG3 0.03 -0.05 -0.19 -0.04 1.46 1.21 2ddsA1 LYS 259 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2ddsA1 LYS 259 HD3 -0.01 -0.07 -0.17 -0.04 1.68 1.39 2ddsA1 LYS 259 HE2 0.02 0.13 -0.48 -0.04 2.99 2.61 2ddsA1 LYS 259 HE3 0.01 0.02 -0.17 -0.04 2.99 2.80 2ddsA1 ASP 260 H 0.07 0.10 -0.16 -0.55 8.40 7.86 2ddsA1 ASP 260 HA -0.11 0.10 0.58 -0.75 4.63 4.44 2ddsA1 ASP 260 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.67 2ddsA1 ASP 260 HB3 -0.27 -0.01 0.11 -0.04 2.70 2.49 2ddsA1 HIS 261 H 0.07 0.17 -0.74 -0.55 8.41 7.37 2ddsA1 HIS 261 HA -0.07 0.12 0.82 -0.75 4.63 4.75 2ddsA1 HIS 261 HB2 -0.03 -0.04 0.04 -0.04 3.26 3.19 2ddsA1 HIS 261 HB3 -0.08 0.20 0.20 -0.04 3.20 3.49 2ddsA1 HIS 261 HD2 -0.11 0.23 -0.38 -0.04 6.97 6.67 2ddsA1 HIS 261 HE1 -0.08 -0.05 -0.19 -0.04 7.75 7.39 2ddsA1 ALA 262 H -0.04 0.39 -0.10 -0.55 8.40 8.10 2ddsA1 ALA 262 HA -0.15 0.04 0.38 -0.75 4.34 3.86 2ddsA1 ALA 262 HB3 -0.84 -0.07 -0.46 -0.04 1.41 0.00 2ddsA1 ASN 263 H -0.01 0.12 0.19 -0.55 8.53 8.28 2ddsA1 ASN 263 HA 0.09 0.15 0.59 -0.75 4.76 4.84 2ddsA1 ASN 263 HB2 0.03 -0.08 0.15 -0.04 2.88 2.93 2ddsA1 ASN 263 HB3 0.04 0.01 -0.03 -0.04 2.79 2.77 2ddsA1 ASN 263 HD21 0.01 -0.00 0.08 -0.04 7.03 7.07 2ddsA1 ASN 263 HD22 0.01 -0.06 0.00 -0.04 7.74 7.66 2ddsA1 PRO 264 HA 0.22 0.11 0.47 -0.51 4.44 4.73 2ddsA1 PRO 264 HB2 0.02 -0.08 -0.16 -0.04 2.28 2.02 2ddsA1 PRO 264 HB3 -0.01 0.12 0.06 -0.04 2.02 2.14 2ddsA1 PRO 264 HG2 0.07 -0.06 0.00 -0.04 2.03 2.01 2ddsA1 PRO 264 HG3 0.23 0.05 -0.02 -0.04 2.03 2.25 2ddsA1 PRO 264 HD2 0.09 0.02 0.12 -0.04 3.68 3.87 2ddsA1 PRO 264 HD3 0.20 0.41 0.30 -0.04 3.65 4.52 2ddsA1 SER 265 H 0.11 0.22 0.21 -0.55 8.46 8.45 2ddsA1 SER 265 HA 0.07 0.08 0.44 -0.75 4.49 4.33 2ddsA1 SER 265 HB2 0.07 -0.03 0.09 -0.04 3.95 4.03 2ddsA1 SER 265 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 2ddsA1 TYR 266 H 0.11 0.16 -0.12 -0.55 8.29 7.89 2ddsA1 TYR 266 HA -0.01 0.16 0.68 -0.75 4.56 4.64 2ddsA1 TYR 266 HB2 -0.00 0.07 -0.15 -0.04 3.06 2.93 2ddsA1 TYR 266 HB3 -0.01 -0.07 0.06 -0.04 2.98 2.91 2ddsA1 TYR 266 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.04 2ddsA1 TYR 266 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 2ddsA1 ILE 267 H -0.56 0.26 0.13 -0.55 8.25 7.53 2ddsA1 ILE 267 HA -0.23 0.31 0.98 -0.75 4.18 4.50 2ddsA1 ILE 267 HB -0.08 0.03 -0.04 -0.04 1.89 1.76 2ddsA1 ILE 267 HG12 -0.10 -0.01 -0.24 -0.04 1.49 1.10 2ddsA1 ILE 267 HG13 -0.07 0.04 -0.00 -0.04 1.21 1.13 2ddsA1 ILE 267 HG23 -0.13 -0.03 -0.00 -0.04 0.93 0.73 2ddsA1 ILE 267 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2ddsA1 GLU 268 H -0.20 0.66 0.39 -0.55 8.60 8.90 2ddsA1 GLU 268 HA -0.25 0.26 1.11 -0.75 4.29 4.65 2ddsA1 GLU 268 HB2 -0.15 -0.03 -0.01 -0.04 2.09 1.85 2ddsA1 GLU 268 HB3 0.03 -0.07 0.16 -0.04 1.99 2.08 2ddsA1 GLU 268 HG2 0.05 0.01 -0.27 -0.04 2.34 2.09 2ddsA1 GLU 268 HG3 0.04 0.04 -0.09 -0.04 2.34 2.28 2ddsA1 ASN 269 H -0.04 0.73 0.33 -0.55 8.53 9.00 2ddsA1 ASN 269 HA 0.07 0.17 0.81 -0.75 4.76 5.06 2ddsA1 ASN 269 HB2 0.13 0.03 0.11 -0.04 2.88 3.11 2ddsA1 ASN 269 HB3 0.28 -0.03 -0.03 -0.04 2.79 2.96 2ddsA1 ASN 269 HD21 0.08 0.34 0.04 -0.04 7.03 7.45 2ddsA1 ASN 269 HD22 0.03 0.20 -0.44 -0.04 7.74 7.48 2ddsA1 LYS 270 H 0.08 0.77 0.23 -0.55 8.42 8.94 2ddsA1 LYS 270 HA 0.12 0.31 1.00 -0.75 4.32 4.99 2ddsA1 LYS 270 HB2 0.07 -0.04 -0.07 -0.04 1.87 1.79 2ddsA1 LYS 270 HB3 0.06 0.06 0.14 -0.04 1.79 2.00 2ddsA1 LYS 270 HG2 0.05 0.03 -0.45 -0.04 1.46 1.04 2ddsA1 LYS 270 HG3 0.07 -0.08 -0.26 -0.04 1.46 1.14 2ddsA1 LYS 270 HD2 0.04 0.02 -0.10 -0.04 1.69 1.62 2ddsA1 LYS 270 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.55 2ddsA1 LYS 270 HE2 0.06 -0.05 -0.07 -0.04 2.99 2.88 2ddsA1 LYS 270 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 2ddsA1 VAL 271 H 0.12 0.52 0.33 -0.55 8.24 8.66 2ddsA1 VAL 271 HA 0.02 0.22 0.87 -0.75 4.13 4.49 2ddsA1 VAL 271 HB 0.12 -0.02 0.20 -0.04 2.12 2.38 2ddsA1 VAL 271 HG13 0.07 0.06 -0.13 -0.04 0.97 0.92 2ddsA1 VAL 271 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2ddsA1 LEU 272 H -0.05 0.57 0.35 -0.55 8.37 8.69 2ddsA1 LEU 272 HA -0.08 0.08 0.83 -0.75 4.35 4.43 2ddsA1 LEU 272 HB2 -0.14 0.03 0.09 -0.04 1.64 1.58 2ddsA1 LEU 272 HB3 -0.08 -0.07 0.11 -0.04 1.64 1.56 2ddsA1 LEU 272 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 2ddsA1 LEU 272 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2ddsA1 LEU 272 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73 2ddsA1 GLN 273 H -0.20 0.12 0.06 -0.55 8.47 7.91 2ddsA1 GLN 273 HA -0.89 0.21 0.88 -0.75 4.36 3.80 2ddsA1 GLN 273 HB2 -0.34 -0.03 0.15 -0.04 2.15 1.90 2ddsA1 GLN 273 HB3 -0.54 0.03 0.16 -0.04 2.02 1.62 2ddsA1 GLN 273 HG2 -1.41 0.09 -0.07 -0.04 2.40 0.97 2ddsA1 GLN 273 HG3 -0.49 -0.05 -0.28 -0.04 2.39 1.52 2ddsA1 GLN 273 HE21 -0.43 -0.00 0.00 -0.04 6.97 6.50 2ddsA1 GLN 273 HE22 -0.31 0.00 -0.01 -0.04 7.69 7.34 2ddsA1 PRO 274 HA 0.04 0.04 0.52 -0.51 4.44 4.53 2ddsA1 PRO 274 HB2 0.21 0.05 -0.02 -0.04 2.28 2.48 2ddsA1 PRO 274 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2ddsA1 PRO 274 HG2 -0.16 -0.00 0.06 -0.04 2.03 1.88 2ddsA1 PRO 274 HG3 -1.05 0.05 0.02 -0.04 2.03 1.01 2ddsA1 PRO 274 HD2 -0.21 0.21 -0.09 -0.04 3.68 3.55 2ddsA1 PRO 274 HD3 -0.23 0.02 -0.12 -0.04 3.65 3.28 2ddsA1 LYS 275 H 0.12 0.15 0.26 -0.55 8.42 8.39 2ddsA1 LYS 275 HA 0.05 0.16 1.02 -0.75 4.32 4.79 2ddsA1 LYS 275 HB2 0.04 -0.08 0.17 -0.04 1.87 1.95 2ddsA1 LYS 275 HB3 0.02 0.12 0.14 -0.04 1.79 2.03 2ddsA1 LYS 275 HG2 0.01 0.09 -0.06 -0.04 1.46 1.45 2ddsA1 LYS 275 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 2ddsA1 LYS 275 HD2 0.04 -0.04 0.10 -0.04 1.69 1.74 2ddsA1 LYS 275 HD3 0.08 0.06 0.16 -0.04 1.68 1.94 2ddsA1 LYS 275 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 2ddsA1 LYS 275 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 2ddsA1 SER 276 H -0.19 0.34 -0.09 -0.55 8.46 7.97 2ddsA1 SER 276 HA -0.30 0.13 0.61 -0.75 4.49 4.18 2ddsA1 SER 276 HB2 -0.42 0.05 -0.06 -0.04 3.95 3.47 2ddsA1 SER 276 HB3 -1.61 -0.14 -0.28 -0.04 3.93 1.86 2ddsA1 PRO 277 HA 0.07 0.03 0.46 -0.51 4.44 4.49 2ddsA1 PRO 277 HB2 0.12 0.04 -0.04 -0.04 2.28 2.36 2ddsA1 PRO 277 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 2ddsA1 PRO 277 HG2 0.11 0.05 0.05 -0.04 2.03 2.20 2ddsA1 PRO 277 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 2ddsA1 PRO 277 HD2 0.09 0.06 0.13 -0.04 3.68 3.92 2ddsA1 PRO 277 HD3 0.13 0.13 0.16 -0.04 3.65 4.03 2ddsA1 GLN 278 H 0.06 0.04 0.16 -0.55 8.47 8.18 2ddsA1 GLN 278 HA 0.01 0.28 0.57 -0.75 4.36 4.47 2ddsA1 GLN 278 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.22 2ddsA1 GLN 278 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 2ddsA1 GLN 278 HG2 -0.09 -0.00 -0.08 -0.04 2.40 2.18 2ddsA1 GLN 278 HG3 -0.11 0.04 -0.04 -0.04 2.39 2.23 2ddsA1 GLN 278 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2ddsA1 GLN 278 HE22 -0.08 0.01 -0.08 -0.04 7.69 7.50 2ddsA1 TRP 279 H -0.29 0.56 0.41 -0.55 7.97 8.11 2ddsA1 TRP 279 HA 0.04 0.12 0.76 -0.75 4.62 4.79 2ddsA1 TRP 279 HB2 0.08 -0.06 0.04 -0.04 3.23 3.26 2ddsA1 TRP 279 HB3 0.05 0.08 -0.09 -0.04 3.23 3.23 2ddsA1 TRP 279 HD1 0.01 0.36 -0.13 -0.04 7.22 7.42 2ddsA1 TRP 279 HE1 0.02 0.13 -0.13 -0.04 10.20 10.18 2ddsA1 TRP 279 HE3 0.15 0.02 -0.37 -0.04 7.59 7.36 2ddsA1 TRP 279 HZ2 -0.00 0.02 -0.09 -0.04 7.44 7.33 2ddsA1 TRP 279 HZ3 0.21 -0.07 -0.39 -0.04 7.13 6.84 2ddsA1 TRP 279 HH2 0.12 -0.01 -0.14 -0.04 7.19 7.11 2ddsA1 THR 280 H 0.27 0.20 0.20 -0.55 8.28 8.40 2ddsA1 THR 280 HA -0.04 0.33 1.23 -0.75 4.39 5.16 2ddsA1 THR 280 HB -0.03 0.07 0.01 -0.04 4.32 4.33 2ddsA1 THR 280 HG23 -0.04 -0.01 -0.25 -0.04 1.22 0.87 2ddsA1 VAL 281 H 0.07 0.65 0.40 -0.55 8.24 8.82 2ddsA1 VAL 281 HA 0.09 0.11 0.79 -0.75 4.13 4.36 2ddsA1 VAL 281 HB -0.01 0.03 0.03 -0.04 2.12 2.13 2ddsA1 VAL 281 HG13 0.40 -0.04 -0.34 -0.04 0.97 0.96 2ddsA1 VAL 281 HG23 0.05 0.03 -0.08 -0.04 0.95 0.90 2ddsA1 THR 282 H -0.05 0.18 0.18 -0.55 8.28 8.04 2ddsA1 THR 282 HA -0.01 0.29 0.98 -0.75 4.39 4.89 2ddsA1 THR 282 HB -0.10 -0.02 0.09 -0.04 4.32 4.24 2ddsA1 THR 282 HG23 -0.11 -0.02 -0.30 -0.04 1.22 0.74 2ddsA1 SER 283 H 0.08 0.91 0.22 -0.55 8.46 9.12 2ddsA1 SER 283 HA -0.44 0.07 0.90 -0.75 4.49 4.27 2ddsA1 SER 283 HB2 -0.33 0.04 -0.12 -0.04 3.95 3.50 2ddsA1 SER 283 HB3 -0.02 0.08 0.10 -0.04 3.93 4.04 2ddsA1 TRP 284 H -0.55 0.16 0.11 -0.55 7.97 7.14 2ddsA1 TRP 284 HA 0.15 0.03 0.34 -0.75 4.62 4.39 2ddsA1 TRP 284 HB2 0.16 0.19 0.07 -0.04 3.23 3.61 2ddsA1 TRP 284 HB3 0.18 0.02 0.17 -0.04 3.23 3.56 2ddsA1 TRP 284 HD1 0.09 0.07 -0.13 -0.04 7.22 7.21 2ddsA1 TRP 284 HE1 0.05 0.03 -0.02 -0.04 10.20 10.21 2ddsA1 TRP 284 HE3 0.13 0.00 0.06 -0.04 7.59 7.74 2ddsA1 TRP 284 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 2ddsA1 TRP 284 HZ3 0.05 0.01 0.03 -0.04 7.13 7.17 2ddsA1 TRP 284 HH2 0.00 0.02 0.02 -0.04 7.19 7.20 2ddsA1 PHE 285 H -0.15 0.03 -0.17 -0.55 8.34 7.50 2ddsA1 PHE 285 HA 0.04 -0.03 0.20 -0.75 4.62 4.08 2ddsA1 PHE 285 HB2 0.11 0.27 -0.01 -0.04 3.15 3.48 2ddsA1 PHE 285 HB3 0.05 -0.01 0.18 -0.04 3.06 3.24 2ddsA1 PHE 285 HD2 0.13 -0.01 -0.22 -0.04 7.28 7.13 2ddsA1 PHE 285 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 2ddsA1 PHE 285 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 2ddsA1 GLN 286 H 0.17 0.26 -0.67 -0.55 8.47 7.69 2ddsA1 GLN 286 HA -0.03 0.14 0.92 -0.75 4.36 4.64 2ddsA1 GLN 286 HB2 0.33 0.14 0.10 -0.04 2.15 2.68 2ddsA1 GLN 286 HB3 -0.24 0.01 -0.01 -0.04 2.02 1.74 2ddsA1 GLN 286 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2ddsA1 GLN 286 HG3 0.21 0.14 -0.24 -0.04 2.39 2.46 2ddsA1 GLN 286 HE21 0.19 -0.06 0.01 -0.04 6.97 7.07 2ddsA1 GLN 286 HE22 0.23 0.11 0.04 -0.04 7.69 8.02 2ddsA1 LYS 287 H -0.20 0.17 0.13 -0.55 8.42 7.97 2ddsA1 LYS 287 HA -0.09 0.18 0.89 -0.75 4.32 4.54 2ddsA1 LYS 287 HB2 -0.09 -0.04 0.01 -0.04 1.87 1.71 2ddsA1 LYS 287 HB3 -0.15 -0.00 0.09 -0.04 1.79 1.69 2ddsA1 LYS 287 HG2 -0.12 0.00 -0.26 -0.04 1.46 1.04 2ddsA1 LYS 287 HG3 -0.06 0.03 -0.07 -0.04 1.46 1.31 2ddsA1 LYS 287 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 2ddsA1 LYS 287 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.49 2ddsA1 LYS 287 HE2 -0.05 0.00 -0.13 -0.04 2.99 2.77 2ddsA1 LYS 287 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.77 2ddsA1 TYR 288 H -0.00 0.68 0.43 -0.55 8.29 8.84 2ddsA1 TYR 288 HA -0.24 0.16 0.93 -0.75 4.56 4.65 2ddsA1 TYR 288 HB2 -0.24 -0.04 0.05 -0.04 3.06 2.79 2ddsA1 TYR 288 HB3 -0.58 0.04 0.01 -0.04 2.98 2.40 2ddsA1 TYR 288 HD2 -0.12 -0.00 -0.04 -0.04 7.15 6.95 2ddsA1 TYR 288 HE2 0.13 0.07 -0.01 -0.04 6.85 7.00 2ddsA1 THR 289 H -0.37 0.22 0.19 -0.55 8.28 7.77 2ddsA1 THR 289 HA -0.36 0.27 1.11 -0.75 4.39 4.65 2ddsA1 THR 289 HB -0.22 0.04 -0.00 -0.04 4.32 4.09 2ddsA1 THR 289 HG23 -0.15 -0.01 -0.16 -0.04 1.22 0.86 2ddsA1 TYR 290 H -0.71 0.74 0.42 -0.55 8.29 8.18 2ddsA1 TYR 290 HA -0.33 0.16 0.88 -0.75 4.56 4.51 2ddsA1 TYR 290 HB2 -2.30 0.09 -0.02 -0.04 3.06 0.79 2ddsA1 TYR 290 HB3 -0.38 -0.19 0.06 -0.04 2.98 2.43 2ddsA1 TYR 290 HD2 -0.65 -0.06 -0.28 -0.04 7.15 6.11 2ddsA1 TYR 290 HE2 -0.11 0.07 -0.13 -0.04 6.85 6.64 2ddsA1 ASN 291 H 0.00 0.07 0.11 -0.55 8.53 8.16 2ddsA1 ASN 291 HA 0.03 0.34 0.63 -0.75 4.76 5.01 2ddsA1 ASN 291 HB2 0.00 0.18 0.16 -0.04 2.88 3.17 2ddsA1 ASN 291 HB3 -0.05 -0.01 -0.15 -0.04 2.79 2.54 2ddsA1 ASN 291 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 2ddsA1 ASN 291 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 2ddsA1 ASP 292 H 0.31 0.19 0.04 -0.55 8.40 8.39 2ddsA1 ASP 292 HA 0.08 0.23 0.99 -0.75 4.63 5.17 2ddsA1 ASP 292 HB2 0.17 -0.18 0.09 -0.04 2.71 2.75 2ddsA1 ASP 292 HB3 0.14 0.20 0.09 -0.04 2.70 3.09 2ddsA1 TYR 293 H 0.26 0.25 0.15 -0.55 8.29 8.40 2ddsA1 TYR 293 HA 0.12 0.11 0.52 -0.75 4.56 4.56 2ddsA1 TYR 293 HB2 0.21 0.05 0.04 -0.04 3.06 3.32 2ddsA1 TYR 293 HB3 0.17 0.03 0.03 -0.04 2.98 3.17 2ddsA1 TYR 293 HD2 0.09 0.05 -0.11 -0.04 7.15 7.13 2ddsA1 TYR 293 HE2 0.14 0.03 -0.39 -0.04 6.85 6.59 2ddsA1 SER 294 H 0.21 0.20 0.00 -0.55 8.46 8.33 2ddsA1 SER 294 HA 0.06 0.17 0.42 -0.75 4.49 4.38 2ddsA1 SER 294 HB2 -0.06 0.21 -0.12 -0.04 3.95 3.93 2ddsA1 SER 294 HB3 0.06 0.15 -0.07 -0.04 3.93 4.03 2ddsA1 ASP 295 H -0.22 0.18 0.06 -0.55 8.40 7.87 2ddsA1 ASP 295 HA -0.21 -0.06 0.54 -0.75 4.63 4.15 2ddsA1 ASP 295 HB2 -0.12 -0.03 0.01 -0.04 2.71 2.53 2ddsA1 ASP 295 HB3 -0.59 0.02 -0.05 -0.04 2.70 2.04 2ddsA1 HIS 296 H 0.13 0.08 -0.20 -0.55 8.41 7.87 2ddsA1 HIS 296 HA 0.01 0.24 1.07 -0.75 4.63 5.19 2ddsA1 HIS 296 HB2 0.04 0.14 0.12 -0.04 3.26 3.53 2ddsA1 HIS 296 HB3 0.09 0.12 0.06 -0.04 3.20 3.44 2ddsA1 HIS 296 HD2 0.02 -0.09 -0.13 -0.04 6.97 6.72 2ddsA1 HIS 296 HE1 -0.10 -0.07 -0.08 -0.04 7.75 7.46 2ddsA1 TYR 297 H 0.08 0.58 0.40 -0.55 8.29 8.79 2ddsA1 TYR 297 HA -0.01 0.14 0.81 -0.75 4.56 4.74 2ddsA1 TYR 297 HB2 -0.01 -0.14 0.27 -0.04 3.06 3.14 2ddsA1 TYR 297 HB3 -0.07 0.39 0.26 -0.04 2.98 3.52 2ddsA1 TYR 297 HD2 0.04 0.10 0.05 -0.04 7.15 7.30 2ddsA1 TYR 297 HE2 -0.05 -0.04 -0.04 -0.04 6.85 6.68 2ddsA1 PRO 298 HA -0.13 0.13 0.81 -0.51 4.44 4.74 2ddsA1 PRO 298 HB2 -0.15 0.09 -0.05 -0.04 2.28 2.13 2ddsA1 PRO 298 HB3 -1.02 -0.02 0.02 -0.04 2.02 0.96 2ddsA1 PRO 298 HG2 -0.27 -0.04 0.07 -0.04 2.03 1.75 2ddsA1 PRO 298 HG3 -0.88 0.02 -0.00 -0.04 2.03 1.13 2ddsA1 PRO 298 HD2 -0.19 0.18 0.24 -0.04 3.68 3.87 2ddsA1 PRO 298 HD3 -0.67 0.14 0.17 -0.04 3.65 3.25 2ddsA1 VAL 299 H -0.01 0.55 0.36 -0.55 8.24 8.60 2ddsA1 VAL 299 HA 0.01 0.29 1.00 -0.75 4.13 4.67 2ddsA1 VAL 299 HB 0.03 -0.08 0.06 -0.04 2.12 2.09 2ddsA1 VAL 299 HG13 0.09 -0.00 -0.29 -0.04 0.97 0.73 2ddsA1 VAL 299 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.68 2ddsA1 GLU 300 H 0.04 0.83 0.35 -0.55 8.60 9.27 2ddsA1 GLU 300 HA 0.04 0.16 0.98 -0.75 4.29 4.72 2ddsA1 GLU 300 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 2ddsA1 GLU 300 HB3 0.05 -0.07 0.15 -0.04 1.99 2.08 2ddsA1 GLU 300 HG2 0.05 0.01 -0.25 -0.04 2.34 2.11 2ddsA1 GLU 300 HG3 0.05 0.04 -0.06 -0.04 2.34 2.34 2ddsA1 ALA 301 H 0.04 0.83 0.45 -0.55 8.40 9.17 2ddsA1 ALA 301 HA 0.04 0.33 1.20 -0.75 4.34 5.15 2ddsA1 ALA 301 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 2ddsA1 THR 302 H 0.01 0.39 0.33 -0.55 8.28 8.47 2ddsA1 THR 302 HA 0.04 0.24 0.94 -0.75 4.39 4.85 2ddsA1 THR 302 HB 0.14 -0.10 0.16 -0.04 4.32 4.47 2ddsA1 THR 302 HG23 0.11 0.00 -0.15 -0.04 1.22 1.14 2ddsA1 ILE 303 H -0.01 0.68 0.29 -0.55 8.25 8.66 2ddsA1 ILE 303 HA -0.05 0.23 1.19 -0.75 4.18 4.80 2ddsA1 ILE 303 HB -0.12 -0.06 0.11 -0.04 1.89 1.78 2ddsA1 ILE 303 HG12 -0.04 -0.01 -0.13 -0.04 1.49 1.27 2ddsA1 ILE 303 HG13 -0.05 0.03 -0.17 -0.04 1.21 0.98 2ddsA1 ILE 303 HG23 -0.21 0.02 -0.16 -0.04 0.93 0.53 2ddsA1 ILE 303 HD13 -0.01 -0.04 -0.30 -0.04 0.88 0.49 2ddsA1 SER 304 H 0.04 0.70 0.33 -0.55 8.46 8.98 2ddsA1 SER 304 HA -0.01 0.16 0.73 -0.75 4.49 4.62 2ddsA1 SER 304 HB2 0.14 -0.03 0.11 -0.04 3.95 4.13 2ddsA1 SER 304 HB3 0.11 -0.21 0.25 -0.04 3.93 4.04 2ddsA1 MET 305 H -0.07 0.63 0.18 -0.55 8.47 8.66 2ddsA1 MET 305 HA -0.11 0.22 0.73 -0.75 4.52 4.61 2ddsA1 MET 305 HB2 -0.09 -0.03 -0.06 -0.04 2.15 1.93 2ddsA1 MET 305 HB3 0.02 0.03 -0.01 -0.04 2.03 2.03 2ddsA1 MET 305 HG2 -1.14 0.04 -0.30 -0.04 2.63 1.18 2ddsA1 MET 305 HG3 -0.32 0.07 -0.33 -0.04 2.56 1.94 2ddsA1 MET 305 HE3 -0.14 -0.01 -0.27 -0.04 2.10 1.64