============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 9 0.840 -69.431 47.421 1.734 -99.200 -91.000 PHE 28 1.000 -92.958 31.379 1.236 -99.200 -91.000 HIS 36 0.900 -94.631 40.689 0.708 -99.200 -91.000 HIS 37 0.900 -92.923 34.777 5.579 -99.200 -91.000 PHE 38 1.000 -85.214 38.716 4.419 -99.200 -91.000 HIS 42 0.900 -85.668 34.206 9.572 -99.200 -91.000 TYR 44 0.840 -76.975 32.690 7.916 -99.200 -91.000 PHE 49 1.000 -62.042 42.395 13.517 -99.200 -91.000 PHE 54 1.000 -54.865 42.706 15.667 -99.200 -91.000 PHE 58 1.000 -52.707 47.033 13.087 -99.200 -91.000 HIS 63 0.900 -61.118 49.598 19.102 -99.200 -91.000 TRP 83 1.040 -76.434 49.656 31.599 -99.200 -91.000 TRP6 83 1.020 -77.113 48.006 33.144 -99.200 -91.000 HIS 104 0.900 -77.630 51.407 4.434 -99.200 -91.000 TYR 109 0.840 -77.373 42.122 15.875 -99.200 -91.000 TRP 111 1.040 -78.373 39.133 6.580 -99.200 -91.000 TRP6 111 1.020 -80.059 40.507 5.643 -99.200 -91.000 PHE 125 1.000 -93.503 51.311 -1.402 -99.200 -91.000 PHE 136 1.000 -97.509 45.072 10.965 -99.200 -91.000 PHE 138 1.000 -105.670 47.326 17.800 -99.200 -91.000 TRP 140 1.040 -98.854 54.729 13.563 -99.200 -91.000 TRP6 140 1.020 -100.318 56.102 12.294 -99.200 -91.000 PHE 150 1.000 -94.582 48.750 28.267 -99.200 -91.000 TYR 153 0.840 -103.537 64.231 20.504 -99.200 -91.000 TRP 158 1.040 -106.318 57.654 13.894 -99.200 -91.000 TRP6 158 1.020 -104.228 58.371 14.737 -99.200 -91.000 TRP 162 1.040 -101.552 52.738 7.574 -99.200 -91.000 TRP6 162 1.020 -100.048 51.760 9.114 -99.200 -91.000 TYR 182 0.840 -82.872 55.505 -0.366 -99.200 -91.000 HIS 189 0.900 -91.992 53.723 8.942 -99.200 -91.000 PHE 191 1.000 -95.002 45.529 16.324 -99.200 -91.000 TYR 223 0.840 -88.800 48.890 18.306 -99.200 -91.000 HIS 227 0.900 -98.901 42.097 13.533 -99.200 -91.000 TRP 228 1.040 -94.307 36.772 11.839 -99.200 -91.000 TRP6 228 1.020 -94.558 35.463 9.889 -99.200 -91.000 TYR 234 0.840 -82.436 33.084 15.433 -99.200 -91.000 TYR 236 0.840 -80.474 32.841 20.209 -99.200 -91.000 TYR 242 0.840 -82.574 57.000 16.511 -99.200 -91.000 HIS 245 0.900 -83.813 61.065 12.197 -99.200 -91.000 HIS 246 0.900 -76.293 56.700 11.968 -99.200 -91.000 PHE 247 1.000 -82.805 53.164 14.487 -99.200 -91.000 PHE 273 1.000 -80.375 48.092 37.588 -99.200 -91.000 HIS 279 0.900 -90.879 50.772 21.326 -99.200 -91.000 PHE 280 1.000 -95.964 50.916 17.404 -99.200 -91.000 TYR 296 0.840 -93.501 36.631 20.364 -99.200 -91.000 TRP 307 1.040 -77.752 52.807 41.286 -99.200 -91.000 TRP6 307 1.020 -79.327 51.616 39.995 -99.200 -91.000 HIS 309 0.900 -76.154 50.539 47.964 -99.200 -91.000 HIS 313 0.900 -79.751 46.366 42.921 -99.200 -91.000 TYR 335 0.840 -61.936 45.319 8.608 -99.200 -91.000 PHE 336 1.000 -58.345 38.513 13.321 -99.200 -91.000 HIS 341 0.900 -50.748 41.458 4.374 -99.200 -91.000 TYR 343 0.840 -50.242 43.907 15.046 -99.200 -91.000 TRP 346 1.040 -48.143 48.667 13.615 -99.200 -91.000 TRP6 346 1.020 -48.739 50.837 12.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkbB1 GLU 1003 HA 0.02 -0.05 0.14 -0.75 4.29 3.65 3dkbB1 GLU 1003 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 3dkbB1 GLU 1003 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 3dkbB1 GLU 1003 HG2 -0.00 0.04 -0.43 -0.04 2.34 1.91 3dkbB1 GLU 1003 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 3dkbB1 GLN 1004 H 0.03 0.08 0.03 -0.55 8.47 8.07 3dkbB1 GLN 1004 HA 0.04 0.00 0.31 -0.75 4.36 3.96 3dkbB1 GLN 1004 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 3dkbB1 GLN 1004 HB3 0.07 -0.00 0.11 -0.04 2.02 2.16 3dkbB1 GLN 1004 HG2 -0.02 0.02 0.12 -0.04 2.40 2.48 3dkbB1 GLN 1004 HG3 -0.04 0.02 0.06 -0.04 2.39 2.39 3dkbB1 GLN 1004 HE21 0.04 0.01 0.04 -0.04 6.97 7.02 3dkbB1 GLN 1004 HE22 0.07 0.01 0.05 -0.04 7.69 7.78 3dkbB1 VAL 1005 H 0.01 0.12 0.26 -0.55 8.24 8.07 3dkbB1 VAL 1005 HA -0.02 0.07 0.50 -0.75 4.13 3.92 3dkbB1 VAL 1005 HB -0.01 0.16 0.14 -0.04 2.12 2.38 3dkbB1 VAL 1005 HG13 -0.00 -0.02 0.17 -0.04 0.97 1.07 3dkbB1 VAL 1005 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.78 3dkbB1 LEU 1006 H -0.05 0.48 0.12 -0.55 8.37 8.38 3dkbB1 LEU 1006 HA -0.15 0.10 0.70 -0.75 4.35 4.24 3dkbB1 LEU 1006 HB2 -0.11 -0.04 -0.16 -0.04 1.64 1.28 3dkbB1 LEU 1006 HB3 -0.07 0.06 0.13 -0.04 1.64 1.72 3dkbB1 LEU 1006 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 3dkbB1 LEU 1006 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 3dkbB1 LEU 1006 HD23 -0.26 0.00 -0.14 -0.04 0.89 0.44 3dkbB1 PRO 1007 HA -0.02 -0.02 0.35 -0.51 4.44 4.24 3dkbB1 PRO 1007 HB2 0.04 0.07 0.00 -0.04 2.28 2.35 3dkbB1 PRO 1007 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 3dkbB1 PRO 1007 HG2 -0.50 0.04 -0.03 -0.04 2.03 1.49 3dkbB1 PRO 1007 HG3 -0.28 0.00 -0.07 -0.04 2.03 1.64 3dkbB1 PRO 1007 HD2 -0.30 0.12 0.18 -0.04 3.68 3.64 3dkbB1 PRO 1007 HD3 -0.15 0.17 -0.01 -0.04 3.65 3.61 3dkbB1 GLN 1008 H 0.03 0.04 0.16 -0.55 8.47 8.16 3dkbB1 GLN 1008 HA 0.07 0.29 0.54 -0.75 4.36 4.50 3dkbB1 GLN 1008 HB2 0.04 -0.11 0.15 -0.04 2.15 2.19 3dkbB1 GLN 1008 HB3 0.05 -0.05 0.01 -0.04 2.02 2.00 3dkbB1 GLN 1008 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 3dkbB1 GLN 1008 HG3 0.02 0.22 0.18 -0.04 2.39 2.77 3dkbB1 GLN 1008 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 3dkbB1 GLN 1008 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 3dkbB1 ALA 1009 H 0.11 0.04 -0.14 -0.55 8.40 7.87 3dkbB1 ALA 1009 HA 0.11 0.30 0.79 -0.75 4.34 4.79 3dkbB1 ALA 1009 HB3 0.28 -0.01 -0.00 -0.04 1.41 1.64 3dkbB1 LEU 1010 H 0.13 0.25 0.14 -0.55 8.37 8.35 3dkbB1 LEU 1010 HA 0.38 0.12 0.40 -0.75 4.35 4.50 3dkbB1 LEU 1010 HB2 0.12 0.11 0.13 -0.04 1.64 1.96 3dkbB1 LEU 1010 HB3 0.15 -0.03 -0.06 -0.04 1.64 1.66 3dkbB1 LEU 1010 HG -0.12 -0.00 0.01 -0.04 1.64 1.49 3dkbB1 LEU 1010 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.87 3dkbB1 LEU 1010 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 3dkbB1 TYR 1011 H 0.42 0.12 -0.14 -0.55 8.29 8.14 3dkbB1 TYR 1011 HA 0.08 0.12 0.36 -0.75 4.56 4.37 3dkbB1 TYR 1011 HB2 0.06 -0.01 0.07 -0.04 3.06 3.15 3dkbB1 TYR 1011 HB3 0.07 0.21 0.16 -0.04 2.98 3.38 3dkbB1 TYR 1011 HD2 0.05 -0.03 -0.06 -0.04 7.15 7.07 3dkbB1 TYR 1011 HE2 0.04 0.03 -0.05 -0.04 6.85 6.82 3dkbB1 LEU 1012 H -0.18 0.28 -0.45 -0.55 8.37 7.47 3dkbB1 LEU 1012 HA -0.48 0.06 0.46 -0.75 4.35 3.64 3dkbB1 LEU 1012 HB2 -0.14 0.15 0.07 -0.04 1.64 1.67 3dkbB1 LEU 1012 HB3 -0.21 0.04 0.07 -0.04 1.64 1.50 3dkbB1 LEU 1012 HG -0.96 -0.10 -0.06 -0.04 1.64 0.47 3dkbB1 LEU 1012 HD13 -0.04 -0.05 0.04 -0.04 0.93 0.84 3dkbB1 LEU 1012 HD23 -0.52 0.02 -0.02 -0.04 0.89 0.32 3dkbB1 SER 1013 H 0.00 0.31 -0.30 -0.55 8.46 7.93 3dkbB1 SER 1013 HA -0.13 0.10 0.35 -0.75 4.49 4.05 3dkbB1 SER 1013 HB2 -0.11 0.03 -0.07 -0.04 3.95 3.75 3dkbB1 SER 1013 HB3 -0.11 0.02 0.10 -0.04 3.93 3.89 3dkbB1 ASN 1014 H -0.04 0.23 -0.89 -0.55 8.53 7.29 3dkbB1 ASN 1014 HA -0.03 0.10 0.50 -0.75 4.76 4.58 3dkbB1 ASN 1014 HB2 0.00 0.15 -0.37 -0.04 2.88 2.62 3dkbB1 ASN 1014 HB3 0.03 -0.03 0.09 -0.04 2.79 2.83 3dkbB1 ASN 1014 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 3dkbB1 ASN 1014 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 3dkbB1 MET 1015 H -0.04 0.29 0.07 -0.55 8.47 8.25 3dkbB1 MET 1015 HA 0.06 0.17 0.46 -0.75 4.52 4.45 3dkbB1 MET 1015 HB2 -0.01 0.02 0.11 -0.04 2.15 2.22 3dkbB1 MET 1015 HB3 0.04 0.01 0.05 -0.04 2.03 2.09 3dkbB1 MET 1015 HG2 -0.15 -0.03 0.01 -0.04 2.63 2.42 3dkbB1 MET 1015 HG3 -0.15 0.09 0.14 -0.04 2.56 2.60 3dkbB1 MET 1015 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.11 3dkbB1 ARG 1016 H 0.00 0.09 -0.29 -0.55 8.46 7.72 3dkbB1 ARG 1016 HA 0.01 0.11 0.41 -0.75 4.34 4.12 3dkbB1 ARG 1016 HB2 -0.00 -0.00 0.10 -0.04 1.90 1.95 3dkbB1 ARG 1016 HB3 -0.00 0.03 0.03 -0.04 1.80 1.81 3dkbB1 ARG 1016 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 3dkbB1 ARG 1016 HG3 -0.00 0.03 0.02 -0.04 1.67 1.67 3dkbB1 ARG 1016 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3dkbB1 ARG 1016 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 3dkbB1 LYS 1017 H 0.01 0.13 -0.13 -0.55 8.42 7.88 3dkbB1 LYS 1017 HA 0.00 0.08 0.40 -0.75 4.32 4.06 3dkbB1 LYS 1017 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3dkbB1 LYS 1017 HB3 0.03 0.10 0.06 -0.04 1.79 1.93 3dkbB1 LYS 1017 HG2 0.01 -0.06 -0.26 -0.04 1.46 1.11 3dkbB1 LYS 1017 HG3 -0.01 0.22 0.09 -0.04 1.46 1.72 3dkbB1 LYS 1017 HD2 0.03 -0.07 -0.40 -0.04 1.69 1.21 3dkbB1 LYS 1017 HD3 -0.00 -0.16 -0.52 -0.04 1.68 0.96 3dkbB1 LYS 1017 HE2 -0.00 0.07 -0.10 -0.04 2.99 2.92 3dkbB1 LYS 1017 HE3 0.01 -0.08 -0.07 -0.04 2.99 2.82 3dkbB1 ALA 1018 H 0.07 0.42 -0.22 -0.55 8.40 8.12 3dkbB1 ALA 1018 HA 0.08 0.03 0.40 -0.75 4.34 4.09 3dkbB1 ALA 1018 HB3 0.22 0.03 0.11 -0.04 1.41 1.73 3dkbB1 VAL 1019 H 0.04 0.48 -0.31 -0.55 8.24 7.90 3dkbB1 VAL 1019 HA 0.02 -0.01 0.48 -0.75 4.13 3.86 3dkbB1 VAL 1019 HB 0.02 0.17 0.16 -0.04 2.12 2.42 3dkbB1 VAL 1019 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.86 3dkbB1 VAL 1019 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 3dkbB1 LYS 1020 H -0.00 0.33 -0.19 -0.55 8.42 8.00 3dkbB1 LYS 1020 HA -0.03 0.01 0.42 -0.75 4.32 3.97 3dkbB1 LYS 1020 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.93 3dkbB1 LYS 1020 HB3 -0.03 0.25 0.28 -0.04 1.79 2.26 3dkbB1 LYS 1020 HG2 -0.04 0.06 -0.04 -0.04 1.46 1.40 3dkbB1 LYS 1020 HG3 -0.04 -0.06 -0.00 -0.04 1.46 1.31 3dkbB1 LYS 1020 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 3dkbB1 LYS 1020 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3dkbB1 LYS 1020 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 3dkbB1 LYS 1020 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.95 3dkbB1 ILE 1021 H -0.04 0.52 -0.06 -0.55 8.25 8.12 3dkbB1 ILE 1021 HA -0.15 0.04 0.46 -0.75 4.18 3.77 3dkbB1 ILE 1021 HB -0.03 0.07 0.20 -0.04 1.89 2.08 3dkbB1 ILE 1021 HG12 -0.11 0.01 0.11 -0.04 1.49 1.46 3dkbB1 ILE 1021 HG13 -0.05 0.07 0.13 -0.04 1.21 1.32 3dkbB1 ILE 1021 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 3dkbB1 ILE 1021 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 3dkbB1 ARG 1022 H -0.05 0.63 -0.02 -0.55 8.46 8.47 3dkbB1 ARG 1022 HA -0.12 -0.03 0.39 -0.75 4.34 3.82 3dkbB1 ARG 1022 HB2 -0.01 0.10 0.11 -0.04 1.90 2.05 3dkbB1 ARG 1022 HB3 -0.02 -0.12 0.13 -0.04 1.80 1.75 3dkbB1 ARG 1022 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 3dkbB1 ARG 1022 HG3 0.00 0.38 0.13 -0.04 1.67 2.14 3dkbB1 ARG 1022 HD2 0.00 -0.20 0.07 -0.04 3.22 3.05 3dkbB1 ARG 1022 HD3 -0.03 -0.07 0.06 -0.04 3.22 3.14 3dkbB1 GLU 1023 H -0.07 0.29 -0.80 -0.55 8.60 7.47 3dkbB1 GLU 1023 HA -0.05 0.11 0.88 -0.75 4.29 4.48 3dkbB1 GLU 1023 HB2 -0.04 0.13 0.17 -0.04 2.09 2.30 3dkbB1 GLU 1023 HB3 -0.04 -0.08 0.05 -0.04 1.99 1.89 3dkbB1 GLU 1023 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.14 3dkbB1 GLU 1023 HG3 -0.02 0.50 0.05 -0.04 2.34 2.83 3dkbB1 ARG 1024 H -0.11 0.42 0.09 -0.55 8.46 8.31 3dkbB1 ARG 1024 HA -0.07 0.04 0.47 -0.75 4.34 4.02 3dkbB1 ARG 1024 HB2 -0.15 0.07 0.17 -0.04 1.90 1.95 3dkbB1 ARG 1024 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 3dkbB1 ARG 1024 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 3dkbB1 ARG 1024 HG3 -0.08 0.42 0.16 -0.04 1.67 2.13 3dkbB1 ARG 1024 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.04 3dkbB1 ARG 1024 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3dkbB1 THR 1025 H -0.19 0.38 -0.18 -0.55 8.28 7.73 3dkbB1 THR 1025 HA -0.15 -0.01 0.34 -0.75 4.39 3.80 3dkbB1 THR 1025 HB -0.18 0.13 -0.01 -0.04 4.32 4.22 3dkbB1 THR 1025 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.98 3dkbB1 PRO 1026 HA -0.10 0.05 0.46 -0.51 4.44 4.34 3dkbB1 PRO 1026 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.23 3dkbB1 PRO 1026 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.98 3dkbB1 PRO 1026 HG2 -0.05 0.11 0.02 -0.04 2.03 2.07 3dkbB1 PRO 1026 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 3dkbB1 PRO 1026 HD2 -0.08 0.11 -0.46 -0.04 3.68 3.22 3dkbB1 PRO 1026 HD3 -0.05 0.07 0.05 -0.04 3.65 3.68 3dkbB1 GLU 1027 H -0.08 0.29 -0.39 -0.55 8.60 7.87 3dkbB1 GLU 1027 HA -0.09 0.11 0.58 -0.75 4.29 4.14 3dkbB1 GLU 1027 HB2 -0.06 0.10 0.09 -0.04 2.09 2.18 3dkbB1 GLU 1027 HB3 -0.07 -0.05 0.13 -0.04 1.99 1.96 3dkbB1 GLU 1027 HG2 -0.05 -0.03 -0.00 -0.04 2.34 2.21 3dkbB1 GLU 1027 HG3 -0.06 0.04 0.03 -0.04 2.34 2.32 3dkbB1 ASP 1028 H -0.09 0.36 -0.37 -0.55 8.40 7.76 3dkbB1 ASP 1028 HA -0.07 0.12 0.71 -0.75 4.63 4.63 3dkbB1 ASP 1028 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 3dkbB1 ASP 1028 HB3 0.13 0.15 0.14 -0.04 2.70 3.08 3dkbB1 ILE 1029 H -0.24 0.30 -0.41 -0.55 8.25 7.35 3dkbB1 ILE 1029 HA -0.52 0.10 0.69 -0.75 4.18 3.69 3dkbB1 ILE 1029 HB -0.25 0.11 0.08 -0.04 1.89 1.79 3dkbB1 ILE 1029 HG12 -1.63 -0.04 -0.16 -0.04 1.49 -0.37 3dkbB1 ILE 1029 HG13 -0.59 0.10 0.00 -0.04 1.21 0.68 3dkbB1 ILE 1029 HG23 -0.22 -0.02 -0.36 -0.04 0.93 0.28 3dkbB1 ILE 1029 HD13 -0.15 -0.03 -0.09 -0.04 0.88 0.57 3dkbB1 PHE 1030 H -0.16 0.85 0.38 -0.55 8.34 8.86 3dkbB1 PHE 1030 HA -0.13 0.03 0.62 -0.75 4.62 4.39 3dkbB1 PHE 1030 HB2 -0.41 0.10 0.15 -0.04 3.15 2.95 3dkbB1 PHE 1030 HB3 -0.77 -0.03 0.21 -0.04 3.06 2.43 3dkbB1 PHE 1030 HD2 0.03 0.01 0.03 -0.04 7.28 7.30 3dkbB1 PHE 1030 HE2 0.06 -0.02 -0.00 -0.04 7.38 7.38 3dkbB1 PHE 1030 HZ 0.05 -0.04 0.00 -0.04 7.32 7.30 3dkbB1 LYS 1031 H 0.22 0.15 0.06 -0.55 8.42 8.30 3dkbB1 LYS 1031 HA 0.34 0.22 0.92 -0.75 4.32 5.05 3dkbB1 LYS 1031 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.94 3dkbB1 LYS 1031 HB3 -0.24 0.01 0.07 -0.04 1.79 1.59 3dkbB1 LYS 1031 HG2 -0.21 -0.00 -0.27 -0.04 1.46 0.94 3dkbB1 LYS 1031 HG3 -0.08 0.15 -0.15 -0.04 1.46 1.34 3dkbB1 LYS 1031 HD2 -0.13 -0.04 -0.00 -0.04 1.69 1.48 3dkbB1 LYS 1031 HD3 -0.27 -0.03 -0.05 -0.04 1.68 1.29 3dkbB1 LYS 1031 HE2 -0.09 0.04 0.00 -0.04 2.99 2.90 3dkbB1 LYS 1031 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 3dkbB1 PRO 1032 HA 0.01 -0.06 0.45 -0.51 4.44 4.32 3dkbB1 PRO 1032 HB2 -0.07 -0.17 0.08 -0.04 2.28 2.08 3dkbB1 PRO 1032 HB3 -0.23 0.00 0.08 -0.04 2.02 1.84 3dkbB1 PRO 1032 HG2 0.06 0.27 -0.16 -0.04 2.03 2.16 3dkbB1 PRO 1032 HG3 0.11 0.05 -0.03 -0.04 2.03 2.11 3dkbB1 PRO 1032 HD2 0.13 0.51 -0.22 -0.04 3.68 4.06 3dkbB1 PRO 1032 HD3 -0.29 -0.02 -0.27 -0.04 3.65 3.03 3dkbB1 THR 1033 H 0.05 0.12 0.24 -0.55 8.28 8.13 3dkbB1 THR 1033 HA 0.07 0.26 0.56 -0.75 4.39 4.52 3dkbB1 THR 1033 HB 0.03 0.00 0.19 -0.04 4.32 4.50 3dkbB1 THR 1033 HG23 0.06 0.04 0.08 -0.04 1.22 1.36 3dkbB1 ASN 1034 H -0.02 -0.09 -0.68 -0.55 8.53 7.21 3dkbB1 ASN 1034 HA -0.02 0.08 0.49 -0.75 4.76 4.56 3dkbB1 ASN 1034 HB2 -0.03 0.02 0.07 -0.04 2.88 2.89 3dkbB1 ASN 1034 HB3 -0.05 -0.03 0.09 -0.04 2.79 2.76 3dkbB1 ASN 1034 HD21 -0.07 -0.04 -0.12 -0.04 7.03 6.76 3dkbB1 ASN 1034 HD22 -0.05 0.05 -0.33 -0.04 7.74 7.36 3dkbB1 GLY 1035 H -0.07 0.06 0.04 -0.55 8.43 7.91 3dkbB1 GLY 1035 HA2 -0.07 0.10 0.45 -0.51 4.01 3.99 3dkbB1 GLY 1035 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.70 3dkbB1 ILE 1036 H -0.12 -0.03 0.16 -0.55 8.25 7.71 3dkbB1 ILE 1036 HA -0.24 0.03 0.50 -0.75 4.18 3.71 3dkbB1 ILE 1036 HB -0.24 -0.06 0.15 -0.04 1.89 1.69 3dkbB1 ILE 1036 HG12 -0.59 0.02 0.04 -0.04 1.49 0.92 3dkbB1 ILE 1036 HG13 -0.33 0.27 0.02 -0.04 1.21 1.13 3dkbB1 ILE 1036 HG23 -0.06 0.01 0.01 -0.04 0.93 0.84 3dkbB1 ILE 1036 HD13 -0.97 -0.01 0.10 -0.04 0.88 -0.04 3dkbB1 ILE 1037 H -0.21 0.04 0.17 -0.55 8.25 7.70 3dkbB1 ILE 1037 HA -0.16 0.07 0.42 -0.75 4.18 3.77 3dkbB1 ILE 1037 HB 0.18 0.05 0.08 -0.04 1.89 2.15 3dkbB1 ILE 1037 HG12 -0.16 -0.11 0.04 -0.04 1.49 1.22 3dkbB1 ILE 1037 HG13 0.47 0.17 -0.30 -0.04 1.21 1.51 3dkbB1 ILE 1037 HG23 0.16 -0.03 0.04 -0.04 0.93 1.07 3dkbB1 ILE 1037 HD13 0.45 0.01 -0.22 -0.04 0.88 1.08 3dkbB1 HIS 1038 H -0.20 0.01 0.15 -0.55 8.41 7.83 3dkbB1 HIS 1038 HA 0.13 0.26 0.65 -0.75 4.63 4.91 3dkbB1 HIS 1038 HB2 0.09 -0.08 0.08 -0.04 3.26 3.31 3dkbB1 HIS 1038 HB3 0.01 0.03 0.03 -0.04 3.20 3.23 3dkbB1 HIS 1038 HD2 0.04 -0.06 -0.19 -0.04 6.97 6.72 3dkbB1 HIS 1038 HE1 0.01 0.09 -0.27 -0.04 7.75 7.54 3dkbB1 HIS 1039 H -0.10 0.46 0.41 -0.55 8.41 8.63 3dkbB1 HIS 1039 HA 0.22 0.28 0.87 -0.75 4.63 5.24 3dkbB1 HIS 1039 HB2 -0.09 0.10 0.10 -0.04 3.26 3.33 3dkbB1 HIS 1039 HB3 0.45 0.03 -0.15 -0.04 3.20 3.49 3dkbB1 HIS 1039 HD2 0.03 0.18 -0.11 -0.04 6.97 7.02 3dkbB1 HIS 1039 HE1 -0.08 -0.12 0.01 -0.04 7.75 7.52 3dkbB1 PHE 1040 H 0.35 0.40 0.26 -0.55 8.34 8.80 3dkbB1 PHE 1040 HA 0.06 0.17 0.75 -0.75 4.62 4.84 3dkbB1 PHE 1040 HB2 0.10 0.13 0.13 -0.04 3.15 3.47 3dkbB1 PHE 1040 HB3 0.27 -0.30 0.08 -0.04 3.06 3.07 3dkbB1 PHE 1040 HD2 0.13 0.03 -0.06 -0.04 7.28 7.33 3dkbB1 PHE 1040 HE2 0.07 -0.01 -0.12 -0.04 7.38 7.27 3dkbB1 PHE 1040 HZ 0.23 -0.13 -0.20 -0.04 7.32 7.18 3dkbB1 LYS 1041 H 0.15 0.39 0.38 -0.55 8.42 8.80 3dkbB1 LYS 1041 HA 0.20 0.25 0.90 -0.75 4.32 4.92 3dkbB1 LYS 1041 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.01 3dkbB1 LYS 1041 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 3dkbB1 LYS 1041 HG2 -0.09 -0.04 0.02 -0.04 1.46 1.32 3dkbB1 LYS 1041 HG3 0.03 0.04 -0.11 -0.04 1.46 1.37 3dkbB1 LYS 1041 HD2 -0.50 -0.07 -0.17 -0.04 1.69 0.91 3dkbB1 LYS 1041 HD3 -0.18 0.20 -0.17 -0.04 1.68 1.49 3dkbB1 LYS 1041 HE2 -0.20 -0.04 0.01 -0.04 2.99 2.73 3dkbB1 LYS 1041 HE3 -0.50 -0.05 -0.01 -0.04 2.99 2.38 3dkbB1 THR 1042 H 0.24 -0.17 0.19 -0.55 8.28 7.99 3dkbB1 THR 1042 HA -0.15 0.30 0.82 -0.75 4.39 4.61 3dkbB1 THR 1042 HB -0.14 0.02 0.02 -0.04 4.32 4.18 3dkbB1 THR 1042 HG23 -0.01 0.00 -0.28 -0.04 1.22 0.88 3dkbB1 MET 1043 H 0.23 -0.00 0.18 -0.55 8.47 8.33 3dkbB1 MET 1043 HA 0.26 0.14 0.45 -0.75 4.52 4.62 3dkbB1 MET 1043 HB2 0.34 -0.02 0.11 -0.04 2.15 2.54 3dkbB1 MET 1043 HB3 0.23 0.04 0.00 -0.04 2.03 2.27 3dkbB1 MET 1043 HG2 0.06 0.04 0.02 -0.04 2.63 2.71 3dkbB1 MET 1043 HG3 0.12 -0.04 0.03 -0.04 2.56 2.63 3dkbB1 MET 1043 HE3 -0.65 -0.00 -0.02 -0.04 2.10 1.38 3dkbB1 HIS 1044 H 0.29 0.03 -0.32 -0.55 8.41 7.87 3dkbB1 HIS 1044 HA -0.01 0.05 0.40 -0.75 4.63 4.31 3dkbB1 HIS 1044 HB2 -0.05 0.16 0.09 -0.04 3.26 3.42 3dkbB1 HIS 1044 HB3 -0.03 -0.16 0.08 -0.04 3.20 3.05 3dkbB1 HIS 1044 HD2 -0.06 0.08 -0.11 -0.04 6.97 6.84 3dkbB1 HIS 1044 HE1 0.00 0.15 -0.57 -0.04 7.75 7.29 3dkbB1 ARG 1045 H -0.60 0.25 -0.54 -0.55 8.46 7.02 3dkbB1 ARG 1045 HA -1.18 0.15 0.54 -0.75 4.34 3.10 3dkbB1 ARG 1045 HB2 -0.73 0.09 0.07 -0.04 1.90 1.29 3dkbB1 ARG 1045 HB3 -0.93 -0.06 0.13 -0.04 1.80 0.90 3dkbB1 ARG 1045 HG2 -1.07 0.05 -0.10 -0.04 1.67 0.51 3dkbB1 ARG 1045 HG3 -1.05 -0.03 -0.03 -0.04 1.67 0.52 3dkbB1 ARG 1045 HD2 -0.35 -0.04 0.04 -0.04 3.22 2.84 3dkbB1 ARG 1045 HD3 -0.44 -0.05 0.03 -0.04 3.22 2.72 3dkbB1 TYR 1046 H 0.02 0.30 -0.42 -0.55 8.29 7.64 3dkbB1 TYR 1046 HA -0.02 0.03 0.62 -0.75 4.56 4.43 3dkbB1 TYR 1046 HB2 0.26 0.23 0.16 -0.04 3.06 3.67 3dkbB1 TYR 1046 HB3 0.17 0.14 0.05 -0.04 2.98 3.30 3dkbB1 TYR 1046 HD2 0.05 -0.02 -0.01 -0.04 7.15 7.13 3dkbB1 TYR 1046 HE2 -0.03 0.03 0.03 -0.04 6.85 6.84 3dkbB1 THR 1047 H 0.17 0.07 0.21 -0.55 8.28 8.18 3dkbB1 THR 1047 HA -0.01 0.19 0.78 -0.75 4.39 4.60 3dkbB1 THR 1047 HB 0.03 0.02 -0.13 -0.04 4.32 4.20 3dkbB1 THR 1047 HG23 -0.09 -0.04 -0.46 -0.04 1.22 0.60 3dkbB1 LEU 1048 H -0.24 0.58 0.29 -0.55 8.37 8.45 3dkbB1 LEU 1048 HA -0.05 0.02 1.01 -0.75 4.35 4.57 3dkbB1 LEU 1048 HB2 -0.03 -0.13 0.03 -0.04 1.64 1.46 3dkbB1 LEU 1048 HB3 -0.07 0.14 -0.15 -0.04 1.64 1.51 3dkbB1 LEU 1048 HG -0.17 0.09 -0.13 -0.04 1.64 1.40 3dkbB1 LEU 1048 HD13 -0.06 -0.03 -0.44 -0.04 0.93 0.35 3dkbB1 LEU 1048 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 3dkbB1 GLU 1049 H -0.05 0.16 0.19 -0.55 8.60 8.36 3dkbB1 GLU 1049 HA -0.13 0.22 0.85 -0.75 4.29 4.49 3dkbB1 GLU 1049 HB2 -0.04 -0.12 0.02 -0.04 2.09 1.90 3dkbB1 GLU 1049 HB3 -0.06 0.13 -0.19 -0.04 1.99 1.83 3dkbB1 GLU 1049 HG2 -0.08 0.07 -0.05 -0.04 2.34 2.23 3dkbB1 GLU 1049 HG3 -0.07 -0.10 -0.42 -0.04 2.34 1.70 3dkbB1 MET 1050 H -0.11 0.47 0.13 -0.55 8.47 8.41 3dkbB1 MET 1050 HA -0.12 0.01 0.54 -0.75 4.52 4.20 3dkbB1 MET 1050 HB2 -0.16 0.12 0.02 -0.04 2.15 2.09 3dkbB1 MET 1050 HB3 -0.28 0.06 -0.08 -0.04 2.03 1.69 3dkbB1 MET 1050 HG2 -0.19 0.01 -0.07 -0.04 2.63 2.34 3dkbB1 MET 1050 HG3 -0.28 0.00 -0.08 -0.04 2.56 2.16 3dkbB1 MET 1050 HE3 -1.16 0.04 -0.04 -0.04 2.10 0.89 3dkbB1 PHE 1051 H -0.47 0.09 0.14 -0.55 8.34 7.55 3dkbB1 PHE 1051 HA -0.06 0.10 0.62 -0.75 4.62 4.52 3dkbB1 PHE 1051 HB2 -0.03 0.06 0.03 -0.04 3.15 3.16 3dkbB1 PHE 1051 HB3 -0.09 0.04 0.06 -0.04 3.06 3.04 3dkbB1 PHE 1051 HD2 0.22 0.04 -0.14 -0.04 7.28 7.36 3dkbB1 PHE 1051 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 3dkbB1 PHE 1051 HZ -0.24 0.04 -0.09 -0.04 7.32 6.99 3dkbB1 ARG 1052 H 0.12 0.16 0.15 -0.55 8.46 8.33 3dkbB1 ARG 1052 HA 0.07 0.09 0.59 -0.75 4.34 4.34 3dkbB1 ARG 1052 HB2 0.04 0.01 0.19 -0.04 1.90 2.10 3dkbB1 ARG 1052 HB3 0.08 0.03 0.03 -0.04 1.80 1.90 3dkbB1 ARG 1052 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 3dkbB1 ARG 1052 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 3dkbB1 ARG 1052 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 3dkbB1 ARG 1052 HD3 0.00 -0.24 0.10 -0.04 3.22 3.04 3dkbB1 THR 1053 H 0.13 0.20 0.19 -0.55 8.28 8.25 3dkbB1 THR 1053 HA 0.55 0.23 0.79 -0.75 4.39 5.21 3dkbB1 THR 1053 HB -0.05 0.00 0.14 -0.04 4.32 4.36 3dkbB1 THR 1053 HG23 0.03 0.04 -0.08 -0.04 1.22 1.17 3dkbB1 CYS 1054 H 0.12 0.04 -0.02 -0.55 8.50 8.08 3dkbB1 CYS 1054 HA 0.08 0.15 0.42 -0.75 4.58 4.48 3dkbB1 CYS 1054 HB2 0.06 -0.07 0.07 -0.04 2.97 2.99 3dkbB1 CYS 1054 HB3 0.04 0.07 0.14 -0.04 2.97 3.18 3dkbB1 GLN 1055 H 0.12 0.04 -1.20 -0.55 8.47 6.88 3dkbB1 GLN 1055 HA -0.04 0.19 0.75 -0.75 4.36 4.50 3dkbB1 GLN 1055 HB2 -0.11 0.06 -0.08 -0.04 2.15 1.98 3dkbB1 GLN 1055 HB3 -0.20 0.01 0.09 -0.04 2.02 1.88 3dkbB1 GLN 1055 HG2 -0.00 -0.09 -0.28 -0.04 2.40 1.99 3dkbB1 GLN 1055 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 3dkbB1 GLN 1055 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 3dkbB1 GLN 1055 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.57 3dkbB1 PHE 1056 H 0.14 0.44 -0.05 -0.55 8.34 8.31 3dkbB1 PHE 1056 HA -0.30 0.18 0.90 -0.75 4.62 4.65 3dkbB1 PHE 1056 HB2 -0.13 0.12 0.09 -0.04 3.15 3.19 3dkbB1 PHE 1056 HB3 -0.44 -0.06 0.02 -0.04 3.06 2.54 3dkbB1 PHE 1056 HD2 -1.26 -0.05 0.04 -0.04 7.28 5.97 3dkbB1 PHE 1056 HE2 -0.12 0.05 -0.07 -0.04 7.38 7.21 3dkbB1 PHE 1056 HZ -0.57 -0.00 -0.15 -0.04 7.32 6.55 3dkbB1 CYS 1057 H 0.22 0.11 0.12 -0.55 8.50 8.41 3dkbB1 CYS 1057 HA 0.17 0.16 0.39 -0.75 4.58 4.54 3dkbB1 CYS 1057 HB2 0.29 0.10 0.13 -0.04 2.97 3.45 3dkbB1 CYS 1057 HB3 0.54 0.03 0.16 -0.04 2.97 3.66 3dkbB1 PRO 1058 HA 0.07 0.10 0.46 -0.51 4.44 4.56 3dkbB1 PRO 1058 HB2 0.10 -0.03 0.14 -0.04 2.28 2.46 3dkbB1 PRO 1058 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 3dkbB1 PRO 1058 HG2 0.08 0.07 0.10 -0.04 2.03 2.24 3dkbB1 PRO 1058 HG3 0.08 0.10 0.10 -0.04 2.03 2.27 3dkbB1 PRO 1058 HD2 0.14 0.09 0.23 -0.04 3.68 4.10 3dkbB1 PRO 1058 HD3 0.11 0.21 0.23 -0.04 3.65 4.17 3dkbB1 GLN 1059 H 0.18 0.18 -0.04 -0.55 8.47 8.25 3dkbB1 GLN 1059 HA 0.09 0.08 0.36 -0.75 4.36 4.14 3dkbB1 GLN 1059 HB2 0.44 -0.03 0.05 -0.04 2.15 2.57 3dkbB1 GLN 1059 HB3 0.42 0.06 -0.02 -0.04 2.02 2.44 3dkbB1 GLN 1059 HG2 0.17 0.02 0.05 -0.04 2.40 2.61 3dkbB1 GLN 1059 HG3 0.19 -0.03 0.07 -0.04 2.39 2.58 3dkbB1 GLN 1059 HE21 0.14 0.03 0.01 -0.04 6.97 7.11 3dkbB1 GLN 1059 HE22 0.15 -0.01 0.02 -0.04 7.69 7.81 3dkbB1 PHE 1060 H 0.13 0.10 -0.56 -0.55 8.34 7.45 3dkbB1 PHE 1060 HA -0.65 0.11 0.59 -0.75 4.62 3.92 3dkbB1 PHE 1060 HB2 -0.58 -0.04 0.02 -0.04 3.15 2.51 3dkbB1 PHE 1060 HB3 -0.26 0.11 0.03 -0.04 3.06 2.89 3dkbB1 PHE 1060 HD2 -1.58 0.00 -0.13 -0.04 7.28 5.53 3dkbB1 PHE 1060 HE2 -0.49 0.05 -0.10 -0.04 7.38 6.79 3dkbB1 PHE 1060 HZ -0.15 0.00 -0.16 -0.04 7.32 6.98 3dkbB1 ARG 1061 H 0.02 0.67 0.04 -0.55 8.46 8.64 3dkbB1 ARG 1061 HA -0.21 -0.01 0.37 -0.75 4.34 3.73 3dkbB1 ARG 1061 HB2 0.02 0.17 -0.02 -0.04 1.90 2.03 3dkbB1 ARG 1061 HB3 -0.02 0.06 0.12 -0.04 1.80 1.91 3dkbB1 ARG 1061 HG2 -0.36 -0.05 -0.21 -0.04 1.67 1.01 3dkbB1 ARG 1061 HG3 -0.15 -0.08 -0.11 -0.04 1.67 1.29 3dkbB1 ARG 1061 HD2 0.09 -0.08 -0.14 -0.04 3.22 3.05 3dkbB1 ARG 1061 HD3 0.06 0.06 -0.06 -0.04 3.22 3.23 3dkbB1 GLU 1062 H -0.10 0.51 -0.36 -0.55 8.60 8.11 3dkbB1 GLU 1062 HA -0.03 -0.01 0.38 -0.75 4.29 3.88 3dkbB1 GLU 1062 HB2 0.00 -0.02 0.04 -0.04 2.09 2.06 3dkbB1 GLU 1062 HB3 -0.06 0.18 0.04 -0.04 1.99 2.12 3dkbB1 GLU 1062 HG2 -0.05 0.03 -0.33 -0.04 2.34 1.95 3dkbB1 GLU 1062 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3dkbB1 ILE 1063 H -0.34 0.28 -0.28 -0.55 8.25 7.36 3dkbB1 ILE 1063 HA -0.21 0.03 0.43 -0.75 4.18 3.68 3dkbB1 ILE 1063 HB -0.92 0.12 0.20 -0.04 1.89 1.26 3dkbB1 ILE 1063 HG12 -0.25 -0.05 0.06 -0.04 1.49 1.21 3dkbB1 ILE 1063 HG13 -0.29 0.08 0.16 -0.04 1.21 1.13 3dkbB1 ILE 1063 HG23 -0.41 -0.01 -0.07 -0.04 0.93 0.40 3dkbB1 ILE 1063 HD13 -0.80 -0.07 0.00 -0.04 0.88 -0.03 3dkbB1 ILE 1064 H -0.43 0.41 -0.20 -0.55 8.25 7.49 3dkbB1 ILE 1064 HA -0.13 0.09 0.46 -0.75 4.18 3.84 3dkbB1 ILE 1064 HB -0.32 0.09 0.14 -0.04 1.89 1.76 3dkbB1 ILE 1064 HG12 -0.34 -0.02 -0.02 -0.04 1.49 1.08 3dkbB1 ILE 1064 HG13 -0.64 0.19 0.06 -0.04 1.21 0.77 3dkbB1 ILE 1064 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 3dkbB1 ILE 1064 HD13 -0.46 -0.02 -0.05 -0.04 0.88 0.31 3dkbB1 HIS 1065 H -0.24 0.50 -0.01 -0.55 8.41 8.12 3dkbB1 HIS 1065 HA -0.10 -0.07 0.34 -0.75 4.63 4.06 3dkbB1 HIS 1065 HB2 -0.07 0.08 0.14 -0.04 3.26 3.37 3dkbB1 HIS 1065 HB3 -0.06 -0.04 -0.04 -0.04 3.20 3.02 3dkbB1 HIS 1065 HD2 -0.11 -0.04 -0.04 -0.04 6.97 6.73 3dkbB1 HIS 1065 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.59 3dkbB1 LYS 1066 H -0.02 0.58 -0.25 -0.55 8.42 8.18 3dkbB1 LYS 1066 HA -0.00 -0.05 0.42 -0.75 4.32 3.94 3dkbB1 LYS 1066 HB2 -0.04 0.21 0.16 -0.04 1.87 2.16 3dkbB1 LYS 1066 HB3 -0.04 0.09 0.03 -0.04 1.79 1.83 3dkbB1 LYS 1066 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3dkbB1 LYS 1066 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 3dkbB1 LYS 1066 HD2 -0.01 0.04 0.01 -0.04 1.69 1.70 3dkbB1 LYS 1066 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 3dkbB1 LYS 1066 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3dkbB1 LYS 1066 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 3dkbB1 ALA 1067 H -0.03 0.28 -0.37 -0.55 8.40 7.73 3dkbB1 ALA 1067 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 3dkbB1 ALA 1067 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 3dkbB1 LEU 1068 H -0.02 0.44 0.12 -0.55 8.37 8.36 3dkbB1 LEU 1068 HA -0.01 0.28 0.71 -0.75 4.35 4.58 3dkbB1 LEU 1068 HB2 -0.12 0.01 0.05 -0.04 1.64 1.54 3dkbB1 LEU 1068 HB3 -0.14 -0.10 -0.05 -0.04 1.64 1.30 3dkbB1 LEU 1068 HG -0.18 0.12 -0.10 -0.04 1.64 1.44 3dkbB1 LEU 1068 HD13 -0.55 -0.03 -0.08 -0.04 0.93 0.23 3dkbB1 LEU 1068 HD23 -0.25 0.01 -0.25 -0.04 0.89 0.36 3dkbB1 ILE 1069 H -0.02 0.36 0.03 -0.55 8.25 8.07 3dkbB1 ILE 1069 HA -0.04 0.20 0.82 -0.75 4.18 4.41 3dkbB1 ILE 1069 HB -0.05 0.24 0.12 -0.04 1.89 2.16 3dkbB1 ILE 1069 HG12 -0.09 0.04 -0.11 -0.04 1.49 1.28 3dkbB1 ILE 1069 HG13 -0.05 -0.07 -0.04 -0.04 1.21 1.02 3dkbB1 ILE 1069 HG23 -0.08 -0.05 -0.37 -0.04 0.93 0.40 3dkbB1 ILE 1069 HD13 -0.26 -0.02 -0.04 -0.04 0.88 0.52 3dkbB1 ASP 1070 H -0.02 0.64 0.12 -0.55 8.40 8.59 3dkbB1 ASP 1070 HA -0.01 0.12 0.57 -0.75 4.63 4.55 3dkbB1 ASP 1070 HB2 0.03 0.13 -0.21 -0.04 2.71 2.62 3dkbB1 ASP 1070 HB3 0.02 -0.08 0.09 -0.04 2.70 2.68 3dkbB1 ARG 1071 H -0.02 0.00 0.08 -0.55 8.46 7.97 3dkbB1 ARG 1071 HA -0.04 0.06 0.31 -0.75 4.34 3.91 3dkbB1 ARG 1071 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 3dkbB1 ARG 1071 HB3 -0.03 0.00 0.03 -0.04 1.80 1.76 3dkbB1 ARG 1071 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 3dkbB1 ARG 1071 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.56 3dkbB1 ARG 1071 HD2 -0.01 0.23 0.17 -0.04 3.22 3.57 3dkbB1 ARG 1071 HD3 -0.02 0.00 0.30 -0.04 3.22 3.46 3dkbB1 ASN 1072 H -0.02 0.12 -0.19 -0.55 8.53 7.89 3dkbB1 ASN 1072 HA -0.02 0.11 0.36 -0.75 4.76 4.46 3dkbB1 ASN 1072 HB2 -0.03 -0.10 0.06 -0.04 2.88 2.77 3dkbB1 ASN 1072 HB3 -0.03 0.04 -0.02 -0.04 2.79 2.74 3dkbB1 ASN 1072 HD21 -0.03 0.09 0.04 -0.04 7.03 7.08 3dkbB1 ASN 1072 HD22 -0.04 -0.04 0.03 -0.04 7.74 7.65 3dkbB1 ILE 1073 H -0.01 0.12 -0.15 -0.55 8.25 7.66 3dkbB1 ILE 1073 HA -0.01 0.02 0.35 -0.75 4.18 3.79 3dkbB1 ILE 1073 HB 0.02 0.10 -0.03 -0.04 1.89 1.94 3dkbB1 ILE 1073 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.34 3dkbB1 ILE 1073 HG13 0.01 -0.08 -0.00 -0.04 1.21 1.10 3dkbB1 ILE 1073 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 3dkbB1 ILE 1073 HD13 0.19 0.03 -0.16 -0.04 0.88 0.89 3dkbB1 GLN 1074 H -0.01 0.45 -0.28 -0.55 8.47 8.08 3dkbB1 GLN 1074 HA -0.01 0.03 0.33 -0.75 4.36 3.96 3dkbB1 GLN 1074 HB2 -0.04 0.08 0.13 -0.04 2.15 2.28 3dkbB1 GLN 1074 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.89 3dkbB1 GLN 1074 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 3dkbB1 GLN 1074 HG3 -0.06 0.03 -0.03 -0.04 2.39 2.28 3dkbB1 GLN 1074 HE21 -0.07 0.06 -0.04 -0.04 6.97 6.88 3dkbB1 GLN 1074 HE22 -0.06 0.01 -0.11 -0.04 7.69 7.49 3dkbB1 ALA 1075 H -0.02 0.63 -0.07 -0.55 8.40 8.40 3dkbB1 ALA 1075 HA -0.01 0.02 0.37 -0.75 4.34 3.98 3dkbB1 ALA 1075 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3dkbB1 THR 1076 H -0.00 0.60 -0.12 -0.55 8.28 8.21 3dkbB1 THR 1076 HA 0.01 0.01 0.34 -0.75 4.39 3.99 3dkbB1 THR 1076 HB -0.00 0.02 0.13 -0.04 4.32 4.43 3dkbB1 THR 1076 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.08 3dkbB1 LEU 1077 H 0.01 0.66 -0.05 -0.55 8.37 8.45 3dkbB1 LEU 1077 HA 0.05 -0.01 0.36 -0.75 4.35 3.99 3dkbB1 LEU 1077 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 3dkbB1 LEU 1077 HB3 0.06 -0.04 -0.19 -0.04 1.64 1.43 3dkbB1 LEU 1077 HG 0.02 -0.03 -0.05 -0.04 1.64 1.53 3dkbB1 LEU 1077 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.86 3dkbB1 LEU 1077 HD23 0.05 -0.01 -0.27 -0.04 0.89 0.63 3dkbB1 GLU 1078 H 0.03 0.56 -0.25 -0.55 8.60 8.38 3dkbB1 GLU 1078 HA 0.08 0.13 0.63 -0.75 4.29 4.37 3dkbB1 GLU 1078 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 3dkbB1 GLU 1078 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 3dkbB1 GLU 1078 HG2 0.02 0.11 -0.12 -0.04 2.34 2.31 3dkbB1 GLU 1078 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.19 3dkbB1 SER 1079 H 0.03 0.74 0.02 -0.55 8.46 8.70 3dkbB1 SER 1079 HA 0.03 0.03 0.42 -0.75 4.49 4.21 3dkbB1 SER 1079 HB2 0.02 0.08 0.16 -0.04 3.95 4.17 3dkbB1 SER 1079 HB3 0.02 -0.08 0.06 -0.04 3.93 3.89 3dkbB1 GLN 1080 H 0.05 0.31 -0.33 -0.55 8.47 7.95 3dkbB1 GLN 1080 HA 0.04 0.17 0.79 -0.75 4.36 4.60 3dkbB1 GLN 1080 HB2 0.04 -0.05 0.19 -0.04 2.15 2.29 3dkbB1 GLN 1080 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3dkbB1 GLN 1080 HG2 0.05 0.20 0.09 -0.04 2.40 2.70 3dkbB1 GLN 1080 HG3 0.07 0.02 -0.04 -0.04 2.39 2.40 3dkbB1 GLN 1080 HE21 0.03 -0.35 0.14 -0.04 6.97 6.76 3dkbB1 GLN 1080 HE22 0.03 0.20 0.04 -0.04 7.69 7.92 3dkbB1 LYS 1081 H 0.08 0.45 -0.59 -0.55 8.42 7.81 3dkbB1 LYS 1081 HA 0.18 0.16 0.35 -0.75 4.32 4.25 3dkbB1 LYS 1081 HB2 -0.00 0.15 -0.15 -0.04 1.87 1.82 3dkbB1 LYS 1081 HB3 -0.04 -0.08 0.24 -0.04 1.79 1.88 3dkbB1 LYS 1081 HG2 0.05 0.08 -0.04 -0.04 1.46 1.51 3dkbB1 LYS 1081 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.37 3dkbB1 LYS 1081 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 3dkbB1 LYS 1081 HD3 0.11 0.05 0.08 -0.04 1.68 1.88 3dkbB1 LYS 1081 HE2 0.03 0.01 0.03 -0.04 2.99 3.03 3dkbB1 LYS 1081 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 3dkbB1 LYS 1082 H 0.15 0.34 -0.25 -0.55 8.42 8.10 3dkbB1 LYS 1082 HA 0.28 0.10 0.80 -0.75 4.32 4.74 3dkbB1 LYS 1082 HB2 0.10 -0.03 0.02 -0.04 1.87 1.92 3dkbB1 LYS 1082 HB3 0.12 -0.04 -0.03 -0.04 1.79 1.81 3dkbB1 LYS 1082 HG2 0.11 0.20 0.09 -0.04 1.46 1.82 3dkbB1 LYS 1082 HG3 0.17 -0.05 0.15 -0.04 1.46 1.69 3dkbB1 LYS 1082 HD2 0.07 -0.06 0.03 -0.04 1.69 1.69 3dkbB1 LYS 1082 HD3 0.09 -0.07 0.03 -0.04 1.68 1.69 3dkbB1 LYS 1082 HE2 0.11 -0.11 0.08 -0.04 2.99 3.03 3dkbB1 LYS 1082 HE3 0.07 0.19 -0.16 -0.04 2.99 3.05 3dkbB1 LEU 1083 H 0.21 0.33 0.02 -0.55 8.37 8.38 3dkbB1 LEU 1083 HA 0.05 0.17 0.83 -0.75 4.35 4.64 3dkbB1 LEU 1083 HB2 0.06 0.03 -0.21 -0.04 1.64 1.48 3dkbB1 LEU 1083 HB3 0.06 -0.05 -0.41 -0.04 1.64 1.19 3dkbB1 LEU 1083 HG -0.01 0.05 -0.31 -0.04 1.64 1.33 3dkbB1 LEU 1083 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3dkbB1 LEU 1083 HD23 0.00 0.01 -0.13 -0.04 0.89 0.74 3dkbB1 ASN 1084 H -0.14 0.18 0.11 -0.55 8.53 8.13 3dkbB1 ASN 1084 HA -0.20 0.10 0.32 -0.75 4.76 4.22 3dkbB1 ASN 1084 HB2 -0.02 0.08 -0.22 -0.04 2.88 2.67 3dkbB1 ASN 1084 HB3 -0.05 0.04 0.19 -0.04 2.79 2.92 3dkbB1 ASN 1084 HD21 -0.05 0.46 0.12 -0.04 7.03 7.52 3dkbB1 ASN 1084 HD22 -0.03 -0.03 -0.10 -0.04 7.74 7.53 3dkbB1 TRP 1085 H -0.29 0.02 -0.58 -0.55 7.97 6.57 3dkbB1 TRP 1085 HA -0.02 0.13 0.53 -0.75 4.62 4.51 3dkbB1 TRP 1085 HB2 -0.02 -0.03 0.05 -0.04 3.23 3.19 3dkbB1 TRP 1085 HB3 0.00 0.02 0.01 -0.04 3.23 3.23 3dkbB1 TRP 1085 HD1 0.02 -0.09 -0.56 -0.04 7.22 6.55 3dkbB1 TRP 1085 HE1 0.03 0.07 0.04 -0.04 10.20 10.30 3dkbB1 TRP 1085 HE3 -0.05 -0.01 -0.50 -0.04 7.59 6.99 3dkbB1 TRP 1085 HZ2 -0.08 0.23 -0.06 -0.04 7.44 7.49 3dkbB1 TRP 1085 HZ3 -0.10 -0.05 -0.07 -0.04 7.13 6.87 3dkbB1 TRP 1085 HH2 -0.42 -0.04 -0.12 -0.04 7.19 6.57 3dkbB1 CYS 1086 H -1.11 0.01 -0.13 -0.55 8.50 6.72 3dkbB1 CYS 1086 HA -0.02 0.03 0.48 -0.75 4.58 4.31 3dkbB1 CYS 1086 HB2 -1.88 0.04 0.06 -0.04 2.97 1.15 3dkbB1 CYS 1086 HB3 -0.71 0.07 0.07 -0.04 2.97 2.36 3dkbB1 ARG 1087 H -0.02 0.10 0.22 -0.55 8.46 8.21 3dkbB1 ARG 1087 HA -0.06 0.25 0.60 -0.75 4.34 4.37 3dkbB1 ARG 1087 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 3dkbB1 ARG 1087 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 3dkbB1 ARG 1087 HG2 -0.03 0.01 0.17 -0.04 1.67 1.78 3dkbB1 ARG 1087 HG3 -0.02 0.03 0.08 -0.04 1.67 1.72 3dkbB1 ARG 1087 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 3dkbB1 ARG 1087 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 3dkbB1 GLU 1088 H -0.10 -0.02 -0.18 -0.55 8.60 7.75 3dkbB1 GLU 1088 HA -0.05 0.20 0.77 -0.75 4.29 4.46 3dkbB1 GLU 1088 HB2 -0.07 0.01 -0.15 -0.04 2.09 1.85 3dkbB1 GLU 1088 HB3 -0.04 0.05 0.06 -0.04 1.99 2.02 3dkbB1 GLU 1088 HG2 -0.07 -0.12 0.01 -0.04 2.34 2.11 3dkbB1 GLU 1088 HG3 -0.04 0.08 -0.21 -0.04 2.34 2.13 3dkbB1 VAL 1089 H -0.15 0.13 -0.28 -0.55 8.24 7.38 3dkbB1 VAL 1089 HA -0.09 0.16 1.02 -0.75 4.13 4.47 3dkbB1 VAL 1089 HB -0.13 0.19 0.18 -0.04 2.12 2.33 3dkbB1 VAL 1089 HG13 -0.13 -0.06 -0.26 -0.04 0.97 0.48 3dkbB1 VAL 1089 HG23 -0.28 -0.04 -0.06 -0.04 0.95 0.53 3dkbB1 ARG 1090 H -0.07 0.59 0.16 -0.55 8.46 8.59 3dkbB1 ARG 1090 HA -0.06 0.02 0.35 -0.75 4.34 3.90 3dkbB1 ARG 1090 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.79 3dkbB1 ARG 1090 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 3dkbB1 ARG 1090 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.43 3dkbB1 ARG 1090 HG3 -0.04 0.01 -0.58 -0.04 1.67 1.02 3dkbB1 ARG 1090 HD2 -0.02 -0.11 -0.13 -0.04 3.22 2.91 3dkbB1 ARG 1090 HD3 -0.03 0.05 -0.09 -0.04 3.22 3.11 3dkbB1 LYS 1091 H -0.05 0.06 0.12 -0.55 8.42 7.99 3dkbB1 LYS 1091 HA -0.08 0.13 0.66 -0.75 4.32 4.27 3dkbB1 LYS 1091 HB2 -0.05 -0.09 0.08 -0.04 1.87 1.76 3dkbB1 LYS 1091 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.71 3dkbB1 LYS 1091 HG2 -0.07 0.11 0.01 -0.04 1.46 1.47 3dkbB1 LYS 1091 HG3 -0.05 0.00 0.01 -0.04 1.46 1.38 3dkbB1 LYS 1091 HD2 -0.04 -0.09 -0.02 -0.04 1.69 1.50 3dkbB1 LYS 1091 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.60 3dkbB1 LYS 1091 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3dkbB1 LYS 1091 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.85 3dkbB1 LEU 1092 H -0.07 0.12 0.18 -0.55 8.37 8.06 3dkbB1 LEU 1092 HA -0.04 0.26 0.70 -0.75 4.35 4.52 3dkbB1 LEU 1092 HB2 -0.03 -0.12 -0.02 -0.04 1.64 1.43 3dkbB1 LEU 1092 HB3 -0.00 0.03 -0.24 -0.04 1.64 1.39 3dkbB1 LEU 1092 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 3dkbB1 LEU 1092 HD13 0.01 0.05 -0.04 -0.04 0.93 0.91 3dkbB1 LEU 1092 HD23 -0.01 0.03 -0.32 -0.04 0.89 0.55 3dkbB1 VAL 1093 H -0.05 0.88 0.16 -0.55 8.24 8.68 3dkbB1 VAL 1093 HA -0.06 0.13 0.89 -0.75 4.13 4.33 3dkbB1 VAL 1093 HB -0.09 -0.00 -0.22 -0.04 2.12 1.77 3dkbB1 VAL 1093 HG13 -0.11 0.04 -0.16 -0.04 0.97 0.70 3dkbB1 VAL 1093 HG23 -0.12 0.00 -0.09 -0.04 0.95 0.70 3dkbB1 ALA 1094 H -0.05 0.11 0.08 -0.55 8.40 7.99 3dkbB1 ALA 1094 HA 0.00 0.56 0.91 -0.75 4.34 5.06 3dkbB1 ALA 1094 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 3dkbB1 LEU 1095 H 0.00 0.41 0.28 -0.55 8.37 8.51 3dkbB1 LEU 1095 HA -0.03 0.20 0.79 -0.75 4.35 4.57 3dkbB1 LEU 1095 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 3dkbB1 LEU 1095 HB3 -0.01 0.05 0.09 -0.04 1.64 1.74 3dkbB1 LEU 1095 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 3dkbB1 LEU 1095 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 3dkbB1 LEU 1095 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 3dkbB1 LYS 1096 H 0.01 0.69 0.34 -0.55 8.42 8.90 3dkbB1 LYS 1096 HA 0.06 -0.09 0.37 -0.75 4.32 3.91 3dkbB1 LYS 1096 HB2 0.03 0.09 0.15 -0.04 1.87 2.10 3dkbB1 LYS 1096 HB3 0.03 -0.11 -0.01 -0.04 1.79 1.66 3dkbB1 LYS 1096 HG2 0.01 -0.19 -0.16 -0.04 1.46 1.08 3dkbB1 LYS 1096 HG3 0.01 0.16 -0.40 -0.04 1.46 1.18 3dkbB1 LYS 1096 HD2 0.02 0.32 0.14 -0.04 1.69 2.13 3dkbB1 LYS 1096 HD3 0.01 -0.20 0.01 -0.04 1.68 1.46 3dkbB1 LYS 1096 HE2 -0.00 -0.23 0.01 -0.04 2.99 2.72 3dkbB1 LYS 1096 HE3 -0.00 0.08 -0.33 -0.04 2.99 2.70 3dkbB1 THR 1097 H 0.17 0.20 0.20 -0.55 8.28 8.30 3dkbB1 THR 1097 HA 0.03 0.03 0.68 -0.75 4.39 4.37 3dkbB1 THR 1097 HB 0.06 0.13 -0.10 -0.04 4.32 4.37 3dkbB1 THR 1097 HG23 0.10 0.00 0.22 -0.04 1.22 1.49 3dkbB1 ASN 1098 H -0.15 0.11 0.09 -0.55 8.53 8.02 3dkbB1 ASN 1098 HA -0.01 0.08 0.43 -0.75 4.76 4.52 3dkbB1 ASN 1098 HB2 -0.41 0.00 0.14 -0.04 2.88 2.58 3dkbB1 ASN 1098 HB3 -0.27 -0.11 0.02 -0.04 2.79 2.38 3dkbB1 ASN 1098 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.04 3dkbB1 ASN 1098 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.59 3dkbB1 GLY 1099 H 0.04 0.23 0.16 -0.55 8.43 8.31 3dkbB1 GLY 1099 HA2 0.31 0.05 0.80 -0.51 4.01 4.67 3dkbB1 GLY 1099 HA3 0.10 0.12 0.47 -0.51 4.01 4.19 3dkbB1 ASP 1100 H 0.17 0.27 -0.41 -0.55 8.40 7.88 3dkbB1 ASP 1100 HA 0.11 0.25 0.77 -0.75 4.63 5.01 3dkbB1 ASP 1100 HB2 0.21 0.02 0.21 -0.04 2.71 3.11 3dkbB1 ASP 1100 HB3 0.12 0.04 0.01 -0.04 2.70 2.84 3dkbB1 GLY 1101 H 0.18 0.07 -0.37 -0.55 8.43 7.77 3dkbB1 GLY 1101 HA2 0.16 0.04 0.21 -0.51 4.01 3.91 3dkbB1 GLY 1101 HA3 0.17 0.38 0.52 -0.51 4.01 4.57 3dkbB1 ASN 1102 H 0.17 -0.02 -0.37 -0.55 8.53 7.77 3dkbB1 ASN 1102 HA -0.09 0.31 0.77 -0.75 4.76 5.00 3dkbB1 ASN 1102 HB2 -0.49 0.22 -0.09 -0.04 2.88 2.48 3dkbB1 ASN 1102 HB3 -0.15 -0.03 -0.03 -0.04 2.79 2.54 3dkbB1 ASN 1102 HD21 -0.56 -0.10 0.06 -0.04 7.03 6.38 3dkbB1 ASN 1102 HD22 -0.95 0.05 -0.01 -0.04 7.74 6.78 3dkbB1 CYS 1103 H 0.18 0.12 -0.08 -0.55 8.50 8.17 3dkbB1 CYS 1103 HA 0.28 0.07 0.43 -0.75 4.58 4.60 3dkbB1 CYS 1103 HB2 -0.02 0.21 0.11 -0.04 2.97 3.23 3dkbB1 CYS 1103 HB3 0.25 0.19 0.23 -0.04 2.97 3.60 3dkbB1 LEU 1104 H 0.02 0.16 -0.36 -0.55 8.37 7.65 3dkbB1 LEU 1104 HA -0.34 0.12 0.39 -0.75 4.35 3.76 3dkbB1 LEU 1104 HB2 -0.45 0.05 -0.04 -0.04 1.64 1.16 3dkbB1 LEU 1104 HB3 -0.19 0.01 -0.03 -0.04 1.64 1.38 3dkbB1 LEU 1104 HG -0.32 0.01 -0.48 -0.04 1.64 0.81 3dkbB1 LEU 1104 HD13 -0.87 0.01 -0.05 -0.04 0.93 -0.03 3dkbB1 LEU 1104 HD23 -0.32 0.03 -0.21 -0.04 0.89 0.35 3dkbB1 MET 1105 H -0.16 0.21 -0.21 -0.55 8.47 7.75 3dkbB1 MET 1105 HA -0.18 0.16 0.47 -0.75 4.52 4.21 3dkbB1 MET 1105 HB2 -0.28 0.12 0.10 -0.04 2.15 2.04 3dkbB1 MET 1105 HB3 -0.16 -0.12 0.01 -0.04 2.03 1.72 3dkbB1 MET 1105 HG2 -0.17 -0.00 -0.03 -0.04 2.63 2.38 3dkbB1 MET 1105 HG3 -0.14 0.02 -0.12 -0.04 2.56 2.28 3dkbB1 MET 1105 HE3 -0.09 0.06 -0.15 -0.04 2.10 1.88 3dkbB1 HIS 1106 H -0.11 0.41 -0.08 -0.55 8.41 8.09 3dkbB1 HIS 1106 HA -0.03 -0.29 0.52 -0.75 4.63 4.08 3dkbB1 HIS 1106 HB2 -0.00 0.09 0.14 -0.04 3.26 3.44 3dkbB1 HIS 1106 HB3 -0.00 0.02 -0.01 -0.04 3.20 3.17 3dkbB1 HIS 1106 HD2 0.02 -0.07 -0.43 -0.04 6.97 6.44 3dkbB1 HIS 1106 HE1 -0.04 0.08 -0.35 -0.04 7.75 7.39 3dkbB1 ALA 1107 H 0.04 0.60 -0.25 -0.55 8.40 8.25 3dkbB1 ALA 1107 HA 0.03 0.05 0.35 -0.75 4.34 4.03 3dkbB1 ALA 1107 HB3 0.02 0.04 -0.18 -0.04 1.41 1.25 3dkbB1 THR 1108 H -0.15 0.54 -0.18 -0.55 8.28 7.94 3dkbB1 THR 1108 HA -0.17 0.06 0.32 -0.75 4.39 3.85 3dkbB1 THR 1108 HB -0.24 -0.07 0.10 -0.04 4.32 4.07 3dkbB1 THR 1108 HG23 -0.32 0.01 -0.16 -0.04 1.22 0.71 3dkbB1 SER 1109 H -0.17 0.59 -0.18 -0.55 8.46 8.16 3dkbB1 SER 1109 HA -0.84 0.03 0.34 -0.75 4.49 3.27 3dkbB1 SER 1109 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 3dkbB1 SER 1109 HB3 0.04 -0.05 0.12 -0.04 3.93 4.00 3dkbB1 GLN 1110 H -0.03 0.48 -0.26 -0.55 8.47 8.11 3dkbB1 GLN 1110 HA 0.04 -0.11 0.33 -0.75 4.36 3.87 3dkbB1 GLN 1110 HB2 0.02 0.18 0.18 -0.04 2.15 2.48 3dkbB1 GLN 1110 HB3 0.01 -0.06 -0.09 -0.04 2.02 1.84 3dkbB1 GLN 1110 HG2 0.04 -0.07 -0.36 -0.04 2.40 1.96 3dkbB1 GLN 1110 HG3 0.05 0.06 -0.04 -0.04 2.39 2.42 3dkbB1 GLN 1110 HE21 0.04 -0.05 0.02 -0.04 6.97 6.93 3dkbB1 GLN 1110 HE22 0.04 -0.03 -0.07 -0.04 7.69 7.60 3dkbB1 TYR 1111 H 0.00 0.47 -0.16 -0.55 8.29 8.05 3dkbB1 TYR 1111 HA -0.08 -0.05 0.38 -0.75 4.56 4.06 3dkbB1 TYR 1111 HB2 -0.12 -0.00 0.14 -0.04 3.06 3.04 3dkbB1 TYR 1111 HB3 -0.21 0.14 0.16 -0.04 2.98 3.03 3dkbB1 TYR 1111 HD2 -0.08 0.02 -0.07 -0.04 7.15 6.97 3dkbB1 TYR 1111 HE2 -0.02 0.21 0.02 -0.04 6.85 7.02 3dkbB1 MET 1112 H -0.30 0.30 -0.15 -0.55 8.47 7.77 3dkbB1 MET 1112 HA -0.08 0.08 0.58 -0.75 4.52 4.36 3dkbB1 MET 1112 HB2 -1.34 -0.11 -0.03 -0.04 2.15 0.63 3dkbB1 MET 1112 HB3 -0.15 0.36 0.08 -0.04 2.03 2.27 3dkbB1 MET 1112 HG2 -0.02 0.08 -0.00 -0.04 2.63 2.64 3dkbB1 MET 1112 HG3 -0.36 0.03 0.09 -0.04 2.56 2.28 3dkbB1 MET 1112 HE3 -1.14 -0.02 -0.15 -0.04 2.10 0.75 3dkbB1 TRP 1113 H -0.13 0.47 -0.00 -0.55 7.97 7.76 3dkbB1 TRP 1113 HA -0.07 0.26 1.09 -0.75 4.62 5.13 3dkbB1 TRP 1113 HB2 -0.03 0.03 0.08 -0.04 3.23 3.27 3dkbB1 TRP 1113 HB3 -0.04 -0.09 0.06 -0.04 3.23 3.12 3dkbB1 TRP 1113 HD1 -0.01 0.21 -0.37 -0.04 7.22 7.00 3dkbB1 TRP 1113 HE1 0.01 0.35 -0.12 -0.04 10.20 10.40 3dkbB1 TRP 1113 HE3 -0.04 -0.02 -0.07 -0.04 7.59 7.42 3dkbB1 TRP 1113 HZ2 -0.64 -0.01 -0.19 -0.04 7.44 6.55 3dkbB1 TRP 1113 HZ3 -0.04 -0.17 -0.08 -0.04 7.13 6.80 3dkbB1 TRP 1113 HH2 -0.41 -0.03 -0.12 -0.04 7.19 6.59 3dkbB1 GLY 1114 H 0.08 0.40 0.23 -0.55 8.43 8.60 3dkbB1 GLY 1114 HA2 0.06 0.05 0.36 -0.51 4.01 3.96 3dkbB1 GLY 1114 HA3 0.09 0.06 0.70 -0.51 4.01 4.35 3dkbB1 VAL 1115 H 0.21 0.15 -0.39 -0.55 8.24 7.66 3dkbB1 VAL 1115 HA 0.01 0.06 0.81 -0.75 4.13 4.26 3dkbB1 VAL 1115 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 3dkbB1 VAL 1115 HG13 0.09 0.05 -0.09 -0.04 0.97 0.98 3dkbB1 VAL 1115 HG23 0.20 0.02 -0.19 -0.04 0.95 0.94 3dkbB1 GLN 1116 H -0.17 0.07 0.14 -0.55 8.47 7.96 3dkbB1 GLN 1116 HA 0.12 0.30 0.70 -0.75 4.36 4.73 3dkbB1 GLN 1116 HB2 0.04 -0.05 -0.04 -0.04 2.15 2.06 3dkbB1 GLN 1116 HB3 0.42 -0.05 0.12 -0.04 2.02 2.46 3dkbB1 GLN 1116 HG2 -0.19 -0.04 0.01 -0.04 2.40 2.14 3dkbB1 GLN 1116 HG3 -0.29 0.02 0.03 -0.04 2.39 2.11 3dkbB1 GLN 1116 HE21 -0.13 -0.11 0.12 -0.04 6.97 6.80 3dkbB1 GLN 1116 HE22 -0.49 -0.02 0.05 -0.04 7.69 7.19 3dkbB1 ASP 1117 H 0.12 0.15 0.03 -0.55 8.40 8.15 3dkbB1 ASP 1117 HA 0.04 0.15 0.52 -0.75 4.63 4.59 3dkbB1 ASP 1117 HB2 -0.24 0.10 -0.25 -0.04 2.71 2.27 3dkbB1 ASP 1117 HB3 -0.41 0.06 0.15 -0.04 2.70 2.46 3dkbB1 THR 1118 H 0.04 0.56 -0.59 -0.55 8.28 7.74 3dkbB1 THR 1118 HA 0.12 0.09 0.34 -0.75 4.39 4.19 3dkbB1 THR 1118 HB 0.02 0.09 -0.03 -0.04 4.32 4.36 3dkbB1 THR 1118 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 3dkbB1 ASP 1119 H 0.01 0.06 -0.16 -0.55 8.40 7.77 3dkbB1 ASP 1119 HA 0.02 0.23 0.60 -0.75 4.63 4.72 3dkbB1 ASP 1119 HB2 0.01 -0.09 0.03 -0.04 2.71 2.62 3dkbB1 ASP 1119 HB3 0.01 0.09 0.12 -0.04 2.70 2.87 3dkbB1 LEU 1120 H -0.04 0.28 -0.58 -0.55 8.37 7.48 3dkbB1 LEU 1120 HA -0.13 -0.03 0.28 -0.75 4.35 3.72 3dkbB1 LEU 1120 HB2 -0.01 0.25 0.01 -0.04 1.64 1.84 3dkbB1 LEU 1120 HB3 -0.09 -0.05 0.12 -0.04 1.64 1.57 3dkbB1 LEU 1120 HG 0.00 0.05 -0.38 -0.04 1.64 1.27 3dkbB1 LEU 1120 HD13 0.12 0.02 -0.05 -0.04 0.93 0.98 3dkbB1 LEU 1120 HD23 -0.34 0.02 -0.02 -0.04 0.89 0.52 3dkbB1 VAL 1121 H 0.03 0.00 -0.31 -0.55 8.24 7.40 3dkbB1 VAL 1121 HA 0.03 0.24 0.38 -0.75 4.13 4.04 3dkbB1 VAL 1121 HB 0.13 -0.08 -0.02 -0.04 2.12 2.11 3dkbB1 VAL 1121 HG13 0.09 0.02 -0.21 -0.04 0.97 0.82 3dkbB1 VAL 1121 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 3dkbB1 LEU 1122 H 0.12 0.04 -0.07 -0.55 8.37 7.91 3dkbB1 LEU 1122 HA 0.23 0.19 0.45 -0.75 4.35 4.46 3dkbB1 LEU 1122 HB2 0.04 -0.13 0.06 -0.04 1.64 1.57 3dkbB1 LEU 1122 HB3 0.02 0.06 -0.08 -0.04 1.64 1.60 3dkbB1 LEU 1122 HG 0.41 -0.04 -0.04 -0.04 1.64 1.92 3dkbB1 LEU 1122 HD13 -0.18 0.04 -0.06 -0.04 0.93 0.69 3dkbB1 LEU 1122 HD23 0.25 0.04 -0.09 -0.04 0.89 1.05 3dkbB1 ARG 1123 H -0.05 -0.03 -0.27 -0.55 8.46 7.56 3dkbB1 ARG 1123 HA -0.07 0.06 0.34 -0.75 4.34 3.91 3dkbB1 ARG 1123 HB2 -0.22 -0.14 0.08 -0.04 1.90 1.58 3dkbB1 ARG 1123 HB3 -0.15 0.06 0.03 -0.04 1.80 1.70 3dkbB1 ARG 1123 HG2 -0.32 -0.01 -0.04 -0.04 1.67 1.26 3dkbB1 ARG 1123 HG3 -0.12 0.11 -0.15 -0.04 1.67 1.46 3dkbB1 ARG 1123 HD2 -0.10 -0.01 0.14 -0.04 3.22 3.21 3dkbB1 ARG 1123 HD3 -0.17 -0.22 0.04 -0.04 3.22 2.83 3dkbB1 LYS 1124 H 0.02 0.23 -0.62 -0.55 8.42 7.49 3dkbB1 LYS 1124 HA 0.11 0.04 0.48 -0.75 4.32 4.19 3dkbB1 LYS 1124 HB2 0.03 0.39 0.31 -0.04 1.87 2.55 3dkbB1 LYS 1124 HB3 0.04 0.01 -0.00 -0.04 1.79 1.79 3dkbB1 LYS 1124 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 3dkbB1 LYS 1124 HG3 0.09 -0.06 0.03 -0.04 1.46 1.48 3dkbB1 LYS 1124 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 3dkbB1 LYS 1124 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 3dkbB1 LYS 1124 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 3dkbB1 LYS 1124 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 3dkbB1 ALA 1125 H 0.09 0.50 -0.04 -0.55 8.40 8.41 3dkbB1 ALA 1125 HA 0.06 0.03 0.37 -0.75 4.34 4.04 3dkbB1 ALA 1125 HB3 0.15 0.02 0.05 -0.04 1.41 1.59 3dkbB1 LEU 1126 H 0.09 0.48 -0.31 -0.55 8.37 8.09 3dkbB1 LEU 1126 HA 0.08 0.02 0.34 -0.75 4.35 4.03 3dkbB1 LEU 1126 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 3dkbB1 LEU 1126 HB3 0.04 0.21 0.12 -0.04 1.64 1.97 3dkbB1 LEU 1126 HG 0.06 0.03 -0.26 -0.04 1.64 1.43 3dkbB1 LEU 1126 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3dkbB1 LEU 1126 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 3dkbB1 PHE 1127 H 0.21 0.44 -0.14 -0.55 8.34 8.28 3dkbB1 PHE 1127 HA -0.01 0.01 0.31 -0.75 4.62 4.17 3dkbB1 PHE 1127 HB2 -0.02 0.30 -0.06 -0.04 3.15 3.33 3dkbB1 PHE 1127 HB3 0.00 0.07 0.10 -0.04 3.06 3.19 3dkbB1 PHE 1127 HD2 -0.02 0.05 -0.07 -0.04 7.28 7.20 3dkbB1 PHE 1127 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 3dkbB1 PHE 1127 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 3dkbB1 SER 1128 H 0.13 0.61 -0.25 -0.55 8.46 8.40 3dkbB1 SER 1128 HA -0.12 -0.01 0.38 -0.75 4.49 3.98 3dkbB1 SER 1128 HB2 0.08 0.11 0.14 -0.04 3.95 4.24 3dkbB1 SER 1128 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.75 3dkbB1 THR 1129 H 0.18 0.61 -0.16 -0.55 8.28 8.36 3dkbB1 THR 1129 HA 0.00 0.02 0.36 -0.75 4.39 4.02 3dkbB1 THR 1129 HB 0.11 0.14 0.16 -0.04 4.32 4.68 3dkbB1 THR 1129 HG23 0.15 -0.03 -0.13 -0.04 1.22 1.17 3dkbB1 LEU 1130 H 0.02 0.55 -0.13 -0.55 8.37 8.26 3dkbB1 LEU 1130 HA 0.09 -0.03 0.35 -0.75 4.35 4.00 3dkbB1 LEU 1130 HB2 -0.05 0.15 0.07 -0.04 1.64 1.77 3dkbB1 LEU 1130 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.50 3dkbB1 LEU 1130 HG -0.03 0.15 -0.01 -0.04 1.64 1.70 3dkbB1 LEU 1130 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.63 3dkbB1 LEU 1130 HD23 -0.14 -0.04 -0.07 -0.04 0.89 0.60 3dkbB1 LYS 1131 H -0.09 0.20 -0.80 -0.55 8.42 7.17 3dkbB1 LYS 1131 HA -0.08 0.14 1.03 -0.75 4.32 4.65 3dkbB1 LYS 1131 HB2 -0.50 0.22 0.09 -0.04 1.87 1.65 3dkbB1 LYS 1131 HB3 -0.23 -0.05 -0.06 -0.04 1.79 1.40 3dkbB1 LYS 1131 HG2 -0.18 -0.02 0.04 -0.04 1.46 1.26 3dkbB1 LYS 1131 HG3 -0.67 0.02 -0.10 -0.04 1.46 0.68 3dkbB1 LYS 1131 HD2 -0.59 -0.02 -0.05 -0.04 1.69 0.99 3dkbB1 LYS 1131 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.42 3dkbB1 LYS 1131 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3dkbB1 LYS 1131 HE3 0.09 -0.00 -0.04 -0.04 2.99 3.00 3dkbB1 GLU 1132 H 0.00 0.75 0.18 -0.55 8.60 8.99 3dkbB1 GLU 1132 HA 0.01 0.15 0.90 -0.75 4.29 4.60 3dkbB1 GLU 1132 HB2 0.20 0.06 0.10 -0.04 2.09 2.41 3dkbB1 GLU 1132 HB3 0.07 -0.04 0.18 -0.04 1.99 2.16 3dkbB1 GLU 1132 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.23 3dkbB1 GLU 1132 HG3 -0.04 -0.08 -0.39 -0.04 2.34 1.79 3dkbB1 THR 1133 H 0.01 0.25 -0.22 -0.55 8.28 7.77 3dkbB1 THR 1133 HA -0.06 0.18 0.63 -0.75 4.39 4.38 3dkbB1 THR 1133 HB -0.03 0.38 0.10 -0.04 4.32 4.72 3dkbB1 THR 1133 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 3dkbB1 ASP 1134 H -0.06 0.45 0.16 -0.55 8.40 8.41 3dkbB1 ASP 1134 HA -0.01 0.05 0.66 -0.75 4.63 4.58 3dkbB1 ASP 1134 HB2 -0.07 0.08 0.13 -0.04 2.71 2.81 3dkbB1 ASP 1134 HB3 -0.10 0.15 0.22 -0.04 2.70 2.92 3dkbB1 THR 1135 H 0.05 0.25 0.15 -0.55 8.28 8.19 3dkbB1 THR 1135 HA 0.20 0.18 0.81 -0.75 4.39 4.83 3dkbB1 THR 1135 HB 0.51 -0.13 0.14 -0.04 4.32 4.81 3dkbB1 THR 1135 HG23 0.34 0.08 -0.22 -0.04 1.22 1.38 3dkbB1 ARG 1136 H -0.07 0.20 -0.16 -0.55 8.46 7.87 3dkbB1 ARG 1136 HA -0.14 0.09 0.41 -0.75 4.34 3.94 3dkbB1 ARG 1136 HB2 -0.09 0.04 0.10 -0.04 1.90 1.92 3dkbB1 ARG 1136 HB3 -0.13 0.03 0.04 -0.04 1.80 1.70 3dkbB1 ARG 1136 HG2 -0.13 -0.01 -0.07 -0.04 1.67 1.42 3dkbB1 ARG 1136 HG3 -0.10 -0.00 0.05 -0.04 1.67 1.57 3dkbB1 ARG 1136 HD2 -0.08 0.03 0.01 -0.04 3.22 3.13 3dkbB1 ARG 1136 HD3 -0.11 0.02 -0.02 -0.04 3.22 3.07 3dkbB1 ASN 1137 H -0.17 0.17 -0.17 -0.55 8.53 7.82 3dkbB1 ASN 1137 HA 0.00 0.08 0.40 -0.75 4.76 4.48 3dkbB1 ASN 1137 HB2 -0.48 0.07 -0.11 -0.04 2.88 2.33 3dkbB1 ASN 1137 HB3 -0.38 0.06 0.04 -0.04 2.79 2.47 3dkbB1 ASN 1137 HD21 -0.27 0.18 -0.02 -0.04 7.03 6.88 3dkbB1 ASN 1137 HD22 -0.29 -0.00 0.01 -0.04 7.74 7.42 3dkbB1 PHE 1138 H 0.02 0.08 -0.32 -0.55 8.34 7.57 3dkbB1 PHE 1138 HA 0.05 0.09 0.43 -0.75 4.62 4.43 3dkbB1 PHE 1138 HB2 0.10 0.03 0.12 -0.04 3.15 3.37 3dkbB1 PHE 1138 HB3 0.25 0.01 -0.06 -0.04 3.06 3.23 3dkbB1 PHE 1138 HD2 0.15 0.01 -0.04 -0.04 7.28 7.36 3dkbB1 PHE 1138 HE2 -0.11 0.05 -0.08 -0.04 7.38 7.20 3dkbB1 PHE 1138 HZ -0.14 0.07 -0.01 -0.04 7.32 7.20 3dkbB1 LYS 1139 H -0.36 0.86 -0.01 -0.55 8.42 8.36 3dkbB1 LYS 1139 HA -1.54 -0.01 0.34 -0.75 4.32 2.35 3dkbB1 LYS 1139 HB2 -0.54 0.20 0.20 -0.04 1.87 1.69 3dkbB1 LYS 1139 HB3 -0.48 -0.04 -0.06 -0.04 1.79 1.17 3dkbB1 LYS 1139 HG2 -1.46 -0.10 -0.01 -0.04 1.46 -0.15 3dkbB1 LYS 1139 HG3 -3.23 0.04 0.01 -0.04 1.46 -1.76 3dkbB1 LYS 1139 HD2 -0.34 -0.05 -0.03 -0.04 1.69 1.22 3dkbB1 LYS 1139 HD3 -0.47 0.02 -0.04 -0.04 1.68 1.15 3dkbB1 LYS 1139 HE2 -0.18 0.04 -0.16 -0.04 2.99 2.65 3dkbB1 LYS 1139 HE3 -0.27 0.00 -0.31 -0.04 2.99 2.37 3dkbB1 PHE 1140 H -0.05 0.48 -0.34 -0.55 8.34 7.88 3dkbB1 PHE 1140 HA -0.22 -0.02 0.41 -0.75 4.62 4.03 3dkbB1 PHE 1140 HB2 -0.15 0.00 0.12 -0.04 3.15 3.08 3dkbB1 PHE 1140 HB3 -0.13 0.13 0.21 -0.04 3.06 3.23 3dkbB1 PHE 1140 HD2 -0.10 0.01 0.03 -0.04 7.28 7.18 3dkbB1 PHE 1140 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 3dkbB1 PHE 1140 HZ -0.05 -0.05 -0.01 -0.04 7.32 7.17 3dkbB1 ARG 1141 H -0.15 0.61 -0.01 -0.55 8.46 8.36 3dkbB1 ARG 1141 HA -0.71 -0.01 0.37 -0.75 4.34 3.23 3dkbB1 ARG 1141 HB2 -0.26 0.03 0.07 -0.04 1.90 1.69 3dkbB1 ARG 1141 HB3 -0.22 0.06 0.10 -0.04 1.80 1.70 3dkbB1 ARG 1141 HG2 -0.13 -0.12 0.05 -0.04 1.67 1.44 3dkbB1 ARG 1141 HG3 0.06 0.64 0.26 -0.04 1.67 2.59 3dkbB1 ARG 1141 HD2 0.47 -0.08 -0.09 -0.04 3.22 3.47 3dkbB1 ARG 1141 HD3 0.13 -0.05 -0.03 -0.04 3.22 3.22 3dkbB1 TRP 1142 H -0.11 0.50 -0.48 -0.55 7.97 7.32 3dkbB1 TRP 1142 HA -0.24 -0.00 0.49 -0.75 4.62 4.11 3dkbB1 TRP 1142 HB2 -0.16 0.01 0.03 -0.04 3.23 3.06 3dkbB1 TRP 1142 HB3 -0.27 0.13 0.14 -0.04 3.23 3.18 3dkbB1 TRP 1142 HD1 0.05 -0.07 0.00 -0.04 7.22 7.15 3dkbB1 TRP 1142 HE1 0.14 -0.04 -0.04 -0.04 10.20 10.22 3dkbB1 TRP 1142 HE3 -0.11 0.09 -0.04 -0.04 7.59 7.49 3dkbB1 TRP 1142 HZ2 0.24 0.02 -0.08 -0.04 7.44 7.58 3dkbB1 TRP 1142 HZ3 0.46 -0.09 -0.12 -0.04 7.13 7.33 3dkbB1 TRP 1142 HH2 0.49 -0.10 -0.25 -0.04 7.19 7.29 3dkbB1 GLN 1143 H -0.36 0.67 0.09 -0.55 8.47 8.32 3dkbB1 GLN 1143 HA -1.84 -0.04 0.41 -0.75 4.36 2.13 3dkbB1 GLN 1143 HB2 -0.49 0.12 0.17 -0.04 2.15 1.90 3dkbB1 GLN 1143 HB3 -1.05 -0.07 0.05 -0.04 2.02 0.90 3dkbB1 GLN 1143 HG2 -1.41 -0.14 0.05 -0.04 2.40 0.87 3dkbB1 GLN 1143 HG3 -0.44 0.39 0.11 -0.04 2.39 2.40 3dkbB1 GLN 1143 HE21 -0.09 -0.02 -0.05 -0.04 6.97 6.77 3dkbB1 GLN 1143 HE22 -0.22 0.03 -0.23 -0.04 7.69 7.23 3dkbB1 LEU 1144 H -0.44 0.61 -0.18 -0.55 8.37 7.81 3dkbB1 LEU 1144 HA -0.20 0.03 0.37 -0.75 4.35 3.79 3dkbB1 LEU 1144 HB2 -0.48 -0.01 0.07 -0.04 1.64 1.17 3dkbB1 LEU 1144 HB3 -0.45 0.08 0.14 -0.04 1.64 1.37 3dkbB1 LEU 1144 HG -0.19 0.03 -0.20 -0.04 1.64 1.23 3dkbB1 LEU 1144 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 3dkbB1 LEU 1144 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.54 3dkbB1 GLU 1145 H -0.13 0.53 0.00 -0.55 8.60 8.46 3dkbB1 GLU 1145 HA -0.13 -0.09 0.38 -0.75 4.29 3.69 3dkbB1 GLU 1145 HB2 -0.11 -0.02 0.16 -0.04 2.09 2.09 3dkbB1 GLU 1145 HB3 0.13 0.10 0.12 -0.04 1.99 2.30 3dkbB1 GLU 1145 HG2 -0.16 0.05 -0.02 -0.04 2.34 2.17 3dkbB1 GLU 1145 HG3 -0.20 -0.04 0.14 -0.04 2.34 2.20 3dkbB1 SER 1146 H -0.31 0.30 -0.75 -0.55 8.46 7.15 3dkbB1 SER 1146 HA -0.14 -0.01 0.49 -0.75 4.49 4.08 3dkbB1 SER 1146 HB2 -0.95 0.28 0.16 -0.04 3.95 3.39 3dkbB1 SER 1146 HB3 -0.42 0.10 0.19 -0.04 3.93 3.76 3dkbB1 LEU 1147 H -0.07 0.52 0.07 -0.55 8.37 8.34 3dkbB1 LEU 1147 HA 0.23 -0.01 0.45 -0.75 4.35 4.27 3dkbB1 LEU 1147 HB2 0.04 0.11 0.02 -0.04 1.64 1.77 3dkbB1 LEU 1147 HB3 0.15 -0.05 0.13 -0.04 1.64 1.82 3dkbB1 LEU 1147 HG 0.13 0.31 0.19 -0.04 1.64 2.23 3dkbB1 LEU 1147 HD13 0.14 -0.04 -0.01 -0.04 0.93 0.98 3dkbB1 LEU 1147 HD23 0.53 -0.04 0.04 -0.04 0.89 1.38 3dkbB1 LYS 1148 H -0.06 -0.05 -1.07 -0.55 8.42 6.68 3dkbB1 LYS 1148 HA -0.08 -0.06 0.30 -0.75 4.32 3.73 3dkbB1 LYS 1148 HB2 0.02 0.25 0.04 -0.04 1.87 2.14 3dkbB1 LYS 1148 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.68 3dkbB1 LYS 1148 HG2 -0.02 -0.10 0.00 -0.04 1.46 1.30 3dkbB1 LYS 1148 HG3 -0.05 0.06 0.06 -0.04 1.46 1.48 3dkbB1 LYS 1148 HD2 0.00 -0.13 0.05 -0.04 1.69 1.57 3dkbB1 LYS 1148 HD3 0.01 0.44 -0.16 -0.04 1.68 1.94 3dkbB1 LYS 1148 HE2 0.08 0.07 -0.00 -0.04 2.99 3.09 3dkbB1 LYS 1148 HE3 0.04 -0.10 0.06 -0.04 2.99 2.95 3dkbB1 SER 1149 H -0.12 0.07 -0.10 -0.55 8.46 7.76 3dkbB1 SER 1149 HA -0.08 0.13 0.52 -0.75 4.49 4.30 3dkbB1 SER 1149 HB2 -0.06 0.17 -0.16 -0.04 3.95 3.87 3dkbB1 SER 1149 HB3 -0.10 -0.07 -0.07 -0.04 3.93 3.65 3dkbB1 GLN 1150 H -0.15 0.23 0.03 -0.55 8.47 8.03 3dkbB1 GLN 1150 HA -0.25 0.20 0.63 -0.75 4.36 4.19 3dkbB1 GLN 1150 HB2 -0.39 0.03 0.01 -0.04 2.15 1.76 3dkbB1 GLN 1150 HB3 -0.78 -0.20 0.18 -0.04 2.02 1.18 3dkbB1 GLN 1150 HG2 -0.26 0.37 -0.38 -0.04 2.40 2.09 3dkbB1 GLN 1150 HG3 -0.26 -0.05 -0.21 -0.04 2.39 1.82 3dkbB1 GLN 1150 HE21 -0.22 -0.01 0.09 -0.04 6.97 6.79 3dkbB1 GLN 1150 HE22 -0.24 0.00 0.05 -0.04 7.69 7.46 3dkbB1 GLU 1151 H -0.67 -0.01 0.16 -0.55 8.60 7.53 3dkbB1 GLU 1151 HA -0.13 0.20 0.74 -0.75 4.29 4.36 3dkbB1 GLU 1151 HB2 -0.10 0.06 -0.13 -0.04 2.09 1.89 3dkbB1 GLU 1151 HB3 -0.14 0.02 -0.03 -0.04 1.99 1.79 3dkbB1 GLU 1151 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.32 3dkbB1 GLU 1151 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.42 3dkbB1 PHE 1152 H -0.74 -0.04 0.06 -0.55 8.34 7.06 3dkbB1 PHE 1152 HA -0.04 0.22 0.74 -0.75 4.62 4.79 3dkbB1 PHE 1152 HB2 -0.05 0.07 0.15 -0.04 3.15 3.28 3dkbB1 PHE 1152 HB3 -0.03 0.09 -0.02 -0.04 3.06 3.05 3dkbB1 PHE 1152 HD2 -0.08 0.07 0.02 -0.04 7.28 7.25 3dkbB1 PHE 1152 HE2 -0.14 0.08 0.04 -0.04 7.38 7.31 3dkbB1 PHE 1152 HZ -0.11 0.32 0.20 -0.04 7.32 7.68 3dkbB1 VAL 1153 H -0.06 0.18 -0.31 -0.55 8.24 7.50 3dkbB1 VAL 1153 HA 0.01 0.08 0.43 -0.75 4.13 3.90 3dkbB1 VAL 1153 HB -0.02 0.17 -0.01 -0.04 2.12 2.22 3dkbB1 VAL 1153 HG13 -0.21 -0.06 -0.06 -0.04 0.97 0.60 3dkbB1 VAL 1153 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 3dkbB1 GLU 1154 H -0.00 0.19 -0.04 -0.55 8.60 8.20 3dkbB1 GLU 1154 HA -0.01 0.06 0.16 -0.75 4.29 3.75 3dkbB1 GLU 1154 HB2 -0.02 -0.03 -0.18 -0.04 2.09 1.83 3dkbB1 GLU 1154 HB3 -0.03 0.29 0.33 -0.04 1.99 2.54 3dkbB1 GLU 1154 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3dkbB1 GLU 1154 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3dkbB1 TYR 1159 HA -0.09 -0.09 0.15 -0.75 4.56 3.77 3dkbB1 TYR 1159 HB2 -0.05 0.01 0.02 -0.04 3.06 3.00 3dkbB1 TYR 1159 HB3 -0.09 -0.07 0.11 -0.04 2.98 2.89 3dkbB1 TYR 1159 HD2 -0.04 -0.04 0.06 -0.04 7.15 7.08 3dkbB1 TYR 1159 HE2 0.01 0.01 0.09 -0.04 6.85 6.92 3dkbB1 ASP 1160 H -0.03 0.04 0.03 -0.55 8.40 7.89 3dkbB1 ASP 1160 HA -0.02 0.24 0.69 -0.75 4.63 4.78 3dkbB1 ASP 1160 HB2 -0.07 -0.06 0.10 -0.04 2.71 2.64 3dkbB1 ASP 1160 HB3 -0.07 0.11 -0.14 -0.04 2.70 2.55 3dkbB1 THR 1161 H -0.07 0.24 -0.02 -0.55 8.28 7.88 3dkbB1 THR 1161 HA -0.06 0.14 0.85 -0.75 4.39 4.57 3dkbB1 THR 1161 HB -0.03 0.01 0.18 -0.04 4.32 4.45 3dkbB1 THR 1161 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 3dkbB1 ARG 1162 H -0.16 0.11 -0.04 -0.55 8.46 7.82 3dkbB1 ARG 1162 HA -0.13 -0.09 0.42 -0.75 4.34 3.79 3dkbB1 ARG 1162 HB2 -0.02 0.00 -0.28 -0.04 1.90 1.56 3dkbB1 ARG 1162 HB3 -0.02 0.21 0.36 -0.04 1.80 2.31 3dkbB1 ARG 1162 HG2 0.03 0.05 0.01 -0.04 1.67 1.71 3dkbB1 ARG 1162 HG3 0.04 -0.11 0.00 -0.04 1.67 1.56 3dkbB1 ARG 1162 HD2 0.08 -0.03 0.03 -0.04 3.22 3.26 3dkbB1 ARG 1162 HD3 0.03 -0.02 0.05 -0.04 3.22 3.23 3dkbB1 ASN 1163 H -0.18 -0.22 0.22 -0.55 8.53 7.80 3dkbB1 ASN 1163 HA 0.02 0.13 0.34 -0.75 4.76 4.51 3dkbB1 ASN 1163 HB2 -0.07 0.33 0.03 -0.04 2.88 3.13 3dkbB1 ASN 1163 HB3 -0.19 -0.04 -0.24 -0.04 2.79 2.28 3dkbB1 ASN 1163 HD21 0.05 -0.00 0.04 -0.04 7.03 7.08 3dkbB1 ASN 1163 HD22 0.02 0.12 0.09 -0.04 7.74 7.93 3dkbB1 TRP 1164 H -0.19 -0.05 0.19 -0.55 7.97 7.36 3dkbB1 TRP 1164 HA 0.27 0.11 0.39 -0.75 4.62 4.63 3dkbB1 TRP 1164 HB2 0.12 -0.08 0.18 -0.04 3.23 3.42 3dkbB1 TRP 1164 HB3 0.24 0.10 0.02 -0.04 3.23 3.55 3dkbB1 TRP 1164 HD1 0.03 0.02 0.08 -0.04 7.22 7.30 3dkbB1 TRP 1164 HE1 -0.02 0.08 0.04 -0.04 10.20 10.26 3dkbB1 TRP 1164 HE3 0.10 -0.08 0.02 -0.04 7.59 7.59 3dkbB1 TRP 1164 HZ2 -0.12 0.09 0.04 -0.04 7.44 7.41 3dkbB1 TRP 1164 HZ3 -0.61 0.03 -0.04 -0.04 7.13 6.47 3dkbB1 TRP 1164 HH2 -0.36 0.08 -0.03 -0.04 7.19 6.84 3dkbB1 ASN 1165 H 0.39 0.10 -0.10 -0.55 8.53 8.38 3dkbB1 ASN 1165 HA 0.34 0.05 0.31 -0.75 4.76 4.71 3dkbB1 ASN 1165 HB2 0.18 -0.02 -0.01 -0.04 2.88 2.99 3dkbB1 ASN 1165 HB3 0.18 0.08 -0.01 -0.04 2.79 3.00 3dkbB1 ASN 1165 HD21 0.09 0.02 0.01 -0.04 7.03 7.12 3dkbB1 ASN 1165 HD22 0.12 0.05 0.01 -0.04 7.74 7.88 3dkbB1 ASP 1166 H 0.24 0.46 -0.37 -0.55 8.40 8.17 3dkbB1 ASP 1166 HA 0.15 0.09 0.65 -0.75 4.63 4.76 3dkbB1 ASP 1166 HB2 0.13 0.12 0.21 -0.04 2.71 3.14 3dkbB1 ASP 1166 HB3 0.11 -0.00 0.01 -0.04 2.70 2.78 3dkbB1 GLU 1167 H 0.31 0.33 0.16 -0.55 8.60 8.85 3dkbB1 GLU 1167 HA 0.24 0.02 0.39 -0.75 4.29 4.20 3dkbB1 GLU 1167 HB2 0.34 -0.01 0.06 -0.04 2.09 2.44 3dkbB1 GLU 1167 HB3 0.95 0.01 0.09 -0.04 1.99 2.99 3dkbB1 GLU 1167 HG2 1.05 -0.01 -0.06 -0.04 2.34 3.27 3dkbB1 GLU 1167 HG3 0.39 0.01 0.05 -0.04 2.34 2.75 3dkbB1 TRP 1168 H 0.54 0.59 -0.48 -0.55 7.97 8.07 3dkbB1 TRP 1168 HA -0.74 0.05 0.49 -0.75 4.62 3.66 3dkbB1 TRP 1168 HB2 0.17 -0.07 -0.08 -0.04 3.23 3.21 3dkbB1 TRP 1168 HB3 0.12 0.08 -0.09 -0.04 3.23 3.30 3dkbB1 TRP 1168 HD1 0.01 0.07 -0.15 -0.04 7.22 7.10 3dkbB1 TRP 1168 HE1 -0.03 0.08 -0.04 -0.04 10.20 10.17 3dkbB1 TRP 1168 HE3 -1.52 -0.01 -0.04 -0.04 7.59 5.98 3dkbB1 TRP 1168 HZ2 -0.03 0.05 -0.03 -0.04 7.44 7.39 3dkbB1 TRP 1168 HZ3 -0.67 -0.02 -0.13 -0.04 7.13 6.27 3dkbB1 TRP 1168 HH2 -0.22 -0.01 -0.17 -0.04 7.19 6.75 3dkbB1 ASP 1169 H 0.17 0.38 -0.04 -0.55 8.40 8.36 3dkbB1 ASP 1169 HA -0.19 0.09 0.56 -0.75 4.63 4.33 3dkbB1 ASP 1169 HB2 0.12 0.14 0.35 -0.04 2.71 3.28 3dkbB1 ASP 1169 HB3 0.04 -0.04 0.06 -0.04 2.70 2.72 3dkbB1 ASN 1170 H -0.02 0.57 -0.20 -0.55 8.53 8.34 3dkbB1 ASN 1170 HA -0.02 0.06 0.51 -0.75 4.76 4.56 3dkbB1 ASN 1170 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 3dkbB1 ASN 1170 HB3 0.03 0.11 0.11 -0.04 2.79 2.99 3dkbB1 ASN 1170 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 3dkbB1 ASN 1170 HD22 0.07 -0.00 -0.03 -0.04 7.74 7.74 3dkbB1 LEU 1171 H -0.27 0.39 -0.21 -0.55 8.37 7.73 3dkbB1 LEU 1171 HA -0.10 -0.02 0.33 -0.75 4.35 3.80 3dkbB1 LEU 1171 HB2 -1.05 0.29 0.12 -0.04 1.64 0.96 3dkbB1 LEU 1171 HB3 -0.73 -0.10 0.02 -0.04 1.64 0.79 3dkbB1 LEU 1171 HG -0.37 0.33 0.17 -0.04 1.64 1.73 3dkbB1 LEU 1171 HD13 -1.79 -0.04 -0.01 -0.04 0.93 -0.95 3dkbB1 LEU 1171 HD23 -0.10 -0.04 0.01 -0.04 0.89 0.71 3dkbB1 ILE 1172 H -0.37 0.19 -0.87 -0.55 8.25 6.65 3dkbB1 ILE 1172 HA -0.18 0.02 0.42 -0.75 4.18 3.69 3dkbB1 ILE 1172 HB -0.13 0.29 0.15 -0.04 1.89 2.16 3dkbB1 ILE 1172 HG12 -0.46 -0.04 0.03 -0.04 1.49 0.99 3dkbB1 ILE 1172 HG13 -0.85 0.22 0.13 -0.04 1.21 0.67 3dkbB1 ILE 1172 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3dkbB1 ILE 1172 HD13 -0.08 -0.01 0.06 -0.04 0.88 0.81 3dkbB1 LYS 1173 H -0.06 0.41 -0.12 -0.55 8.42 8.10 3dkbB1 LYS 1173 HA 0.03 0.02 0.49 -0.75 4.32 4.11 3dkbB1 LYS 1173 HB2 -0.02 0.13 0.25 -0.04 1.87 2.19 3dkbB1 LYS 1173 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.67 3dkbB1 LYS 1173 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 3dkbB1 LYS 1173 HG3 0.02 -0.04 0.04 -0.04 1.46 1.45 3dkbB1 LYS 1173 HD2 0.06 -0.08 -0.09 -0.04 1.69 1.54 3dkbB1 LYS 1173 HD3 0.00 0.27 0.11 -0.04 1.68 2.02 3dkbB1 LYS 1173 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 3dkbB1 LYS 1173 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 3dkbB1 MET 1174 H -0.04 0.39 -0.16 -0.55 8.47 8.11 3dkbB1 MET 1174 HA -0.06 0.00 0.35 -0.75 4.52 4.06 3dkbB1 MET 1174 HB2 -0.04 0.11 0.05 -0.04 2.15 2.23 3dkbB1 MET 1174 HB3 -0.15 0.10 -0.11 -0.04 2.03 1.82 3dkbB1 MET 1174 HG2 -0.00 -0.07 0.00 -0.04 2.63 2.52 3dkbB1 MET 1174 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.46 3dkbB1 MET 1174 HE3 0.12 -0.01 -0.00 -0.04 2.10 2.16 3dkbB1 ALA 1175 H -0.04 0.24 -0.54 -0.55 8.40 7.52 3dkbB1 ALA 1175 HA -0.16 -0.03 0.40 -0.75 4.34 3.79 3dkbB1 ALA 1175 HB3 0.12 0.03 0.01 -0.04 1.41 1.54 3dkbB1 SER 1176 H -0.21 0.28 -0.54 -0.55 8.46 7.45 3dkbB1 SER 1176 HA -0.95 0.04 0.49 -0.75 4.49 3.31 3dkbB1 SER 1176 HB2 -0.78 -0.17 0.15 -0.04 3.95 3.10 3dkbB1 SER 1176 HB3 -1.12 0.05 0.13 -0.04 3.93 2.96 3dkbB1 THR 1177 H -0.34 0.09 0.14 -0.55 8.28 7.62 3dkbB1 THR 1177 HA 0.20 0.13 0.50 -0.75 4.39 4.47 3dkbB1 THR 1177 HB 0.16 -0.01 0.11 -0.04 4.32 4.55 3dkbB1 THR 1177 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 3dkbB1 ASP 1178 H -0.16 -0.02 -0.43 -0.55 8.40 7.24 3dkbB1 ASP 1178 HA -0.09 -0.00 0.39 -0.75 4.63 4.17 3dkbB1 ASP 1178 HB2 -0.10 0.07 -0.05 -0.04 2.71 2.59 3dkbB1 ASP 1178 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.62 3dkbB1 THR 1179 H -0.10 0.05 0.17 -0.55 8.28 7.86 3dkbB1 THR 1179 HA -0.16 0.30 0.86 -0.75 4.39 4.64 3dkbB1 THR 1179 HB -0.10 -0.12 0.13 -0.04 4.32 4.19 3dkbB1 THR 1179 HG23 -0.10 0.10 -0.00 -0.04 1.22 1.17 3dkbB1 PRO 1180 HA -0.03 0.11 0.45 -0.51 4.44 4.46 3dkbB1 PRO 1180 HB2 -0.02 -0.24 0.01 -0.04 2.28 1.98 3dkbB1 PRO 1180 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 3dkbB1 PRO 1180 HG2 -0.00 0.09 -0.24 -0.04 2.03 1.83 3dkbB1 PRO 1180 HG3 -0.02 0.08 -0.12 -0.04 2.03 1.94 3dkbB1 PRO 1180 HD2 -0.06 0.26 -0.00 -0.04 3.68 3.84 3dkbB1 PRO 1180 HD3 -0.08 0.27 0.00 -0.04 3.65 3.81 3dkbB1 MET 1181 H -0.02 0.16 0.06 -0.55 8.47 8.12 3dkbB1 MET 1181 HA -0.02 0.23 0.66 -0.75 4.52 4.63 3dkbB1 MET 1181 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.22 3dkbB1 MET 1181 HB3 -0.01 0.04 0.14 -0.04 2.03 2.16 3dkbB1 MET 1181 HG2 -0.02 -0.00 -0.02 -0.04 2.63 2.55 3dkbB1 MET 1181 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.52 3dkbB1 MET 1181 HE3 -0.03 0.04 -0.07 -0.04 2.10 2.01 3dkbB1 ALA 1182 H -0.03 0.52 -0.62 -0.55 8.40 7.73 3dkbB1 ALA 1182 HA -0.02 -0.15 0.31 -0.75 4.34 3.72 3dkbB1 ALA 1182 HB3 -0.02 0.08 0.01 -0.04 1.41 1.45 3dkbB1 ARG 1183 H -0.01 0.06 -0.18 -0.55 8.46 7.77 3dkbB1 ARG 1183 HA -0.00 0.20 0.38 -0.75 4.34 4.15 3dkbB1 ARG 1183 HB2 -0.00 0.03 -0.06 -0.04 1.90 1.82 3dkbB1 ARG 1183 HB3 0.00 0.07 0.06 -0.04 1.80 1.90 3dkbB1 ARG 1183 HG2 -0.01 -0.09 -0.13 -0.04 1.67 1.40 3dkbB1 ARG 1183 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.62 3dkbB1 ARG 1183 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 3dkbB1 ARG 1183 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 3dkbB1 SER 1184 H -0.02 -0.48 -0.28 -0.55 8.46 7.13 3dkbB1 SER 1184 HA -0.02 0.20 0.51 -0.75 4.49 4.42 3dkbB1 SER 1184 HB2 -0.05 0.09 -0.19 -0.04 3.95 3.75 3dkbB1 SER 1184 HB3 -0.05 -0.09 -0.10 -0.04 3.93 3.66 3dkbB1 GLY 1185 H -0.02 -0.35 0.02 -0.55 8.43 7.53 3dkbB1 GLY 1185 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 3dkbB1 GLY 1185 HA3 -0.02 0.25 0.78 -0.51 4.01 4.51 3dkbB1 LEU 1186 H -0.01 -0.05 0.09 -0.55 8.37 7.85 3dkbB1 LEU 1186 HA 0.01 0.25 1.01 -0.75 4.35 4.87 3dkbB1 LEU 1186 HB2 0.03 0.12 -0.04 -0.04 1.64 1.70 3dkbB1 LEU 1186 HB3 0.07 -0.07 -0.22 -0.04 1.64 1.37 3dkbB1 LEU 1186 HG 0.05 -0.07 -0.14 -0.04 1.64 1.44 3dkbB1 LEU 1186 HD13 0.02 0.06 -0.15 -0.04 0.93 0.82 3dkbB1 LEU 1186 HD23 -0.03 -0.04 -0.26 -0.04 0.89 0.52 3dkbB1 GLN 1187 H 0.04 0.07 0.20 -0.55 8.47 8.23 3dkbB1 GLN 1187 HA -0.14 0.06 0.44 -0.75 4.36 3.97 3dkbB1 GLN 1187 HB2 0.00 -0.06 0.17 -0.04 2.15 2.22 3dkbB1 GLN 1187 HB3 0.14 0.04 0.18 -0.04 2.02 2.33 3dkbB1 GLN 1187 HG2 -0.77 0.09 -0.05 -0.04 2.40 1.64 3dkbB1 GLN 1187 HG3 -0.18 -0.01 0.09 -0.04 2.39 2.25 3dkbB1 GLN 1187 HE21 0.16 -0.03 0.00 -0.04 6.97 7.07 3dkbB1 GLN 1187 HE22 -0.01 0.04 0.01 -0.04 7.69 7.68 3dkbB1 TYR 1188 H 0.13 0.25 -0.01 -0.55 8.29 8.11 3dkbB1 TYR 1188 HA -0.03 0.36 0.93 -0.75 4.56 5.07 3dkbB1 TYR 1188 HB2 0.01 -0.23 -0.24 -0.04 3.06 2.56 3dkbB1 TYR 1188 HB3 -0.04 0.18 0.00 -0.04 2.98 3.08 3dkbB1 TYR 1188 HD2 -0.02 0.06 -0.06 -0.04 7.15 7.10 3dkbB1 TYR 1188 HE2 -0.01 -0.06 0.01 -0.04 6.85 6.75 3dkbB1 ASN 1189 H 0.09 0.38 0.16 -0.55 8.53 8.61 3dkbB1 ASN 1189 HA 0.03 -0.11 0.54 -0.75 4.76 4.46 3dkbB1 ASN 1189 HB2 -0.03 0.10 0.07 -0.04 2.88 2.98 3dkbB1 ASN 1189 HB3 -0.01 -0.15 0.08 -0.04 2.79 2.67 3dkbB1 ASN 1189 HD21 -0.07 -0.04 -0.08 -0.04 7.03 6.79 3dkbB1 ASN 1189 HD22 -0.05 -0.19 -0.12 -0.04 7.74 7.34 3dkbB1 SER 1190 H 0.05 0.01 0.18 -0.55 8.46 8.16 3dkbB1 SER 1190 HA 0.12 0.13 0.65 -0.75 4.49 4.63 3dkbB1 SER 1190 HB2 0.17 -0.03 0.09 -0.04 3.95 4.14 3dkbB1 SER 1190 HB3 0.35 0.05 0.00 -0.04 3.93 4.30 3dkbB1 LEU 1191 H 0.06 0.04 0.15 -0.55 8.37 8.08 3dkbB1 LEU 1191 HA -0.32 0.20 0.76 -0.75 4.35 4.24 3dkbB1 LEU 1191 HB2 -0.09 -0.11 -0.03 -0.04 1.64 1.37 3dkbB1 LEU 1191 HB3 -0.29 -0.03 -0.00 -0.04 1.64 1.28 3dkbB1 LEU 1191 HG -0.13 0.11 -0.02 -0.04 1.64 1.56 3dkbB1 LEU 1191 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.61 3dkbB1 LEU 1191 HD23 -0.47 0.06 -0.22 -0.04 0.89 0.22 3dkbB1 GLU 1192 H 0.90 0.12 0.10 -0.55 8.60 9.18 3dkbB1 GLU 1192 HA 0.15 0.29 0.85 -0.75 4.29 4.82 3dkbB1 GLU 1192 HB2 0.21 -0.08 0.11 -0.04 2.09 2.29 3dkbB1 GLU 1192 HB3 0.20 0.13 -0.09 -0.04 1.99 2.19 3dkbB1 GLU 1192 HG2 0.20 0.13 -0.02 -0.04 2.34 2.61 3dkbB1 GLU 1192 HG3 0.11 -0.13 -0.03 -0.04 2.34 2.25 3dkbB1 GLU 1193 H 0.20 0.21 0.06 -0.55 8.60 8.52 3dkbB1 GLU 1193 HA 0.23 0.11 0.27 -0.75 4.29 4.15 3dkbB1 GLU 1193 HB2 0.42 -0.06 0.07 -0.04 2.09 2.49 3dkbB1 GLU 1193 HB3 0.28 0.09 -0.03 -0.04 1.99 2.30 3dkbB1 GLU 1193 HG2 0.15 0.22 -0.11 -0.04 2.34 2.56 3dkbB1 GLU 1193 HG3 0.15 -0.00 -0.08 -0.04 2.34 2.36 3dkbB1 ILE 1194 H 0.33 0.13 -0.15 -0.55 8.25 8.01 3dkbB1 ILE 1194 HA -0.00 0.08 0.31 -0.75 4.18 3.81 3dkbB1 ILE 1194 HB 0.07 0.03 0.05 -0.04 1.89 2.00 3dkbB1 ILE 1194 HG12 -0.10 0.04 -0.08 -0.04 1.49 1.30 3dkbB1 ILE 1194 HG13 -0.31 0.01 -0.18 -0.04 1.21 0.69 3dkbB1 ILE 1194 HG23 -0.64 0.01 -0.10 -0.04 0.93 0.15 3dkbB1 ILE 1194 HD13 -0.60 -0.01 -0.01 -0.04 0.88 0.22 3dkbB1 HIS 1195 H -0.17 0.20 -0.36 -0.55 8.41 7.53 3dkbB1 HIS 1195 HA -0.16 0.07 0.35 -0.75 4.63 4.13 3dkbB1 HIS 1195 HB2 -0.09 0.13 0.03 -0.04 3.26 3.30 3dkbB1 HIS 1195 HB3 -0.12 0.01 -0.04 -0.04 3.20 3.02 3dkbB1 HIS 1195 HD2 -0.18 0.05 -0.05 -0.04 6.97 6.75 3dkbB1 HIS 1195 HE1 -0.09 0.04 0.05 -0.04 7.75 7.70 3dkbB1 ILE 1196 H 0.03 0.37 -0.18 -0.55 8.25 7.93 3dkbB1 ILE 1196 HA -0.23 0.01 0.33 -0.75 4.18 3.53 3dkbB1 ILE 1196 HB -0.48 0.11 -0.01 -0.04 1.89 1.47 3dkbB1 ILE 1196 HG12 -0.41 -0.08 -0.15 -0.04 1.49 0.81 3dkbB1 ILE 1196 HG13 -0.13 0.06 -0.18 -0.04 1.21 0.93 3dkbB1 ILE 1196 HG23 -0.80 -0.00 -0.11 -0.04 0.93 -0.03 3dkbB1 ILE 1196 HD13 -0.41 0.01 -0.16 -0.04 0.88 0.28 3dkbB1 PHE 1197 H 0.29 0.42 -0.25 -0.55 8.34 8.26 3dkbB1 PHE 1197 HA 0.20 0.04 0.32 -0.75 4.62 4.43 3dkbB1 PHE 1197 HB2 0.48 -0.03 -0.01 -0.04 3.15 3.56 3dkbB1 PHE 1197 HB3 -0.06 0.11 0.09 -0.04 3.06 3.16 3dkbB1 PHE 1197 HD2 0.17 -0.04 -0.12 -0.04 7.28 7.25 3dkbB1 PHE 1197 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 3dkbB1 PHE 1197 HZ 0.11 -0.06 0.01 -0.04 7.32 7.34 3dkbB1 VAL 1198 H -0.12 0.56 -0.06 -0.55 8.24 8.06 3dkbB1 VAL 1198 HA -0.51 0.00 0.37 -0.75 4.13 3.25 3dkbB1 VAL 1198 HB -0.21 0.09 0.09 -0.04 2.12 2.05 3dkbB1 VAL 1198 HG13 -0.15 -0.00 -0.10 -0.04 0.97 0.67 3dkbB1 VAL 1198 HG23 -0.90 0.06 0.01 -0.04 0.95 0.09 3dkbB1 LEU 1199 H -0.10 0.48 -0.38 -0.55 8.37 7.82 3dkbB1 LEU 1199 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 3dkbB1 LEU 1199 HB2 -0.11 0.14 0.10 -0.04 1.64 1.73 3dkbB1 LEU 1199 HB3 -0.16 0.16 0.07 -0.04 1.64 1.67 3dkbB1 LEU 1199 HG -0.16 -0.09 -0.12 -0.04 1.64 1.22 3dkbB1 LEU 1199 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3dkbB1 LEU 1199 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 3dkbB1 CYS 1200 H -0.13 0.50 -0.13 -0.55 8.50 8.20 3dkbB1 CYS 1200 HA -0.08 0.09 0.41 -0.75 4.58 4.25 3dkbB1 CYS 1200 HB2 -0.06 0.37 0.17 -0.04 2.97 3.41 3dkbB1 CYS 1200 HB3 -0.10 -0.08 0.11 -0.04 2.97 2.86 3dkbB1 ASN 1201 H -0.04 0.32 -0.52 -0.55 8.53 7.74 3dkbB1 ASN 1201 HA 0.29 0.06 0.57 -0.75 4.76 4.91 3dkbB1 ASN 1201 HB2 0.23 0.15 0.14 -0.04 2.88 3.36 3dkbB1 ASN 1201 HB3 0.45 -0.01 -0.04 -0.04 2.79 3.16 3dkbB1 ASN 1201 HD21 -0.97 -0.08 -0.06 -0.04 7.03 5.88 3dkbB1 ASN 1201 HD22 -0.22 0.10 -0.12 -0.04 7.74 7.46 3dkbB1 ILE 1202 H 0.16 0.43 -0.00 -0.55 8.25 8.29 3dkbB1 ILE 1202 HA 0.38 0.26 0.50 -0.75 4.18 4.56 3dkbB1 ILE 1202 HB 0.15 0.06 0.16 -0.04 1.89 2.22 3dkbB1 ILE 1202 HG12 0.24 0.13 0.06 -0.04 1.49 1.88 3dkbB1 ILE 1202 HG13 0.18 0.11 0.07 -0.04 1.21 1.54 3dkbB1 ILE 1202 HG23 0.33 -0.01 -0.18 -0.04 0.93 1.02 3dkbB1 ILE 1202 HD13 0.12 -0.06 -0.20 -0.04 0.88 0.70 3dkbB1 LEU 1203 H 0.06 0.37 -0.33 -0.55 8.37 7.92 3dkbB1 LEU 1203 HA 0.05 -0.04 0.62 -0.75 4.35 4.22 3dkbB1 LEU 1203 HB2 -0.05 0.11 0.01 -0.04 1.64 1.68 3dkbB1 LEU 1203 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 3dkbB1 LEU 1203 HG -0.02 0.15 -0.03 -0.04 1.64 1.69 3dkbB1 LEU 1203 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 3dkbB1 LEU 1203 HD23 -0.16 -0.04 -0.12 -0.04 0.89 0.53 3dkbB1 ARG 1204 H -0.08 0.07 -0.54 -0.55 8.46 7.36 3dkbB1 ARG 1204 HA -0.33 -0.05 0.36 -0.75 4.34 3.56 3dkbB1 ARG 1204 HB2 -0.46 0.06 0.25 -0.04 1.90 1.71 3dkbB1 ARG 1204 HB3 -0.73 -0.03 0.15 -0.04 1.80 1.16 3dkbB1 ARG 1204 HG2 -1.91 0.06 -0.04 -0.04 1.67 -0.26 3dkbB1 ARG 1204 HG3 -0.62 -0.06 -0.49 -0.04 1.67 0.45 3dkbB1 ARG 1204 HD2 -1.57 -0.06 0.02 -0.04 3.22 1.56 3dkbB1 ARG 1204 HD3 -0.74 -0.03 -0.02 -0.04 3.22 2.39 3dkbB1 ARG 1205 H -0.03 0.55 0.01 -0.55 8.46 8.44 3dkbB1 ARG 1205 HA 0.11 0.27 0.71 -0.75 4.34 4.68 3dkbB1 ARG 1205 HB2 0.19 0.13 -0.20 -0.04 1.90 1.98 3dkbB1 ARG 1205 HB3 0.03 -0.20 -0.10 -0.04 1.80 1.48 3dkbB1 ARG 1205 HG2 0.02 -0.06 -0.19 -0.04 1.67 1.39 3dkbB1 ARG 1205 HG3 0.17 0.26 0.13 -0.04 1.67 2.19 3dkbB1 ARG 1205 HD2 0.25 0.20 0.04 -0.04 3.22 3.67 3dkbB1 ARG 1205 HD3 0.04 -0.21 -0.05 -0.04 3.22 2.95 3dkbB1 PRO 1206 HA -0.00 0.16 0.76 -0.51 4.44 4.85 3dkbB1 PRO 1206 HB2 0.03 -0.08 -0.11 -0.04 2.28 2.08 3dkbB1 PRO 1206 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 3dkbB1 PRO 1206 HG2 0.00 -0.12 -0.14 -0.04 2.03 1.72 3dkbB1 PRO 1206 HG3 0.04 0.16 -0.11 -0.04 2.03 2.07 3dkbB1 PRO 1206 HD2 0.06 0.35 0.18 -0.04 3.68 4.22 3dkbB1 PRO 1206 HD3 0.09 0.15 0.13 -0.04 3.65 3.99 3dkbB1 ILE 1207 H 0.03 0.46 0.38 -0.55 8.25 8.57 3dkbB1 ILE 1207 HA -0.13 0.22 1.04 -0.75 4.18 4.55 3dkbB1 ILE 1207 HB -0.22 -0.08 0.11 -0.04 1.89 1.67 3dkbB1 ILE 1207 HG12 -0.20 0.06 -0.12 -0.04 1.49 1.20 3dkbB1 ILE 1207 HG13 -0.13 0.13 -0.07 -0.04 1.21 1.10 3dkbB1 ILE 1207 HG23 -0.29 -0.03 -0.18 -0.04 0.93 0.40 3dkbB1 ILE 1207 HD13 -0.26 -0.02 -0.09 -0.04 0.88 0.47 3dkbB1 ILE 1208 H -0.08 0.87 0.38 -0.55 8.25 8.87 3dkbB1 ILE 1208 HA 0.17 0.27 1.15 -0.75 4.18 5.03 3dkbB1 ILE 1208 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 3dkbB1 ILE 1208 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.36 3dkbB1 ILE 1208 HG13 0.02 -0.08 -0.58 -0.04 1.21 0.53 3dkbB1 ILE 1208 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 3dkbB1 ILE 1208 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 3dkbB1 VAL 1209 H 0.25 0.53 0.23 -0.55 8.24 8.70 3dkbB1 VAL 1209 HA 0.11 0.20 0.95 -0.75 4.13 4.63 3dkbB1 VAL 1209 HB 0.26 0.10 -0.03 -0.04 2.12 2.40 3dkbB1 VAL 1209 HG13 0.23 -0.04 -0.50 -0.04 0.97 0.62 3dkbB1 VAL 1209 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.62 3dkbB1 ILE 1210 H 0.10 0.84 0.34 -0.55 8.25 8.98 3dkbB1 ILE 1210 HA 0.11 0.10 0.82 -0.75 4.18 4.46 3dkbB1 ILE 1210 HB 0.07 -0.08 0.25 -0.04 1.89 2.09 3dkbB1 ILE 1210 HG12 0.08 0.02 -0.06 -0.04 1.49 1.48 3dkbB1 ILE 1210 HG13 0.06 0.09 0.03 -0.04 1.21 1.34 3dkbB1 ILE 1210 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.92 3dkbB1 ILE 1210 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 3dkbB1 SER 1211 H 0.11 0.17 0.13 -0.55 8.46 8.33 3dkbB1 SER 1211 HA 0.11 0.30 1.13 -0.75 4.49 5.27 3dkbB1 SER 1211 HB2 0.18 0.12 0.06 -0.04 3.95 4.27 3dkbB1 SER 1211 HB3 0.14 -0.07 -0.14 -0.04 3.93 3.81 3dkbB1 ASP 1212 H 0.07 0.39 0.26 -0.55 8.40 8.57 3dkbB1 ASP 1212 HA 0.05 0.04 0.63 -0.75 4.63 4.59 3dkbB1 ASP 1212 HB2 0.00 -0.02 0.11 -0.04 2.71 2.77 3dkbB1 ASP 1212 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 3dkbB1 LYS 1213 H 0.05 0.12 0.20 -0.55 8.42 8.23 3dkbB1 LYS 1213 HA 0.05 0.20 0.71 -0.75 4.32 4.52 3dkbB1 LYS 1213 HB2 0.03 -0.02 0.03 -0.04 1.87 1.88 3dkbB1 LYS 1213 HB3 0.05 0.05 0.01 -0.04 1.79 1.85 3dkbB1 LYS 1213 HG2 0.05 0.01 0.14 -0.04 1.46 1.62 3dkbB1 LYS 1213 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 3dkbB1 LYS 1213 HD2 0.03 0.12 -0.01 -0.04 1.69 1.79 3dkbB1 LYS 1213 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 3dkbB1 LYS 1213 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.94 3dkbB1 LYS 1213 HE3 0.06 0.07 0.00 -0.04 2.99 3.08 3dkbB1 MET 1214 H 0.03 0.01 0.05 -0.55 8.47 8.01 3dkbB1 MET 1214 HA 0.02 0.01 0.36 -0.75 4.52 4.16 3dkbB1 MET 1214 HB2 0.02 -0.01 0.16 -0.04 2.15 2.27 3dkbB1 MET 1214 HB3 0.02 0.00 0.07 -0.04 2.03 2.07 3dkbB1 MET 1214 HG2 0.03 -0.04 0.12 -0.04 2.63 2.69 3dkbB1 MET 1214 HG3 0.02 0.06 0.05 -0.04 2.56 2.65 3dkbB1 MET 1214 HE3 0.02 0.03 0.03 -0.04 2.10 2.14 3dkbB1 LEU 1215 H 0.02 0.24 0.26 -0.55 8.37 8.35 3dkbB1 LEU 1215 HA 0.02 0.08 0.58 -0.75 4.35 4.26 3dkbB1 LEU 1215 HB2 0.03 0.17 -0.01 -0.04 1.64 1.79 3dkbB1 LEU 1215 HB3 0.03 -0.12 0.20 -0.04 1.64 1.71 3dkbB1 LEU 1215 HG 0.03 0.11 -0.55 -0.04 1.64 1.19 3dkbB1 LEU 1215 HD13 0.04 0.01 -0.06 -0.04 0.93 0.89 3dkbB1 LEU 1215 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 3dkbB1 ARG 1216 H 0.01 0.16 0.06 -0.55 8.46 8.14 3dkbB1 ARG 1216 HA 0.01 0.13 0.50 -0.75 4.34 4.23 3dkbB1 ARG 1216 HB2 0.01 0.01 0.12 -0.04 1.90 1.99 3dkbB1 ARG 1216 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3dkbB1 ARG 1216 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 3dkbB1 ARG 1216 HG3 0.01 0.02 0.11 -0.04 1.67 1.77 3dkbB1 ARG 1216 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 3dkbB1 ARG 1216 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 3dkbB1 SER 1217 H 0.01 -0.02 -0.40 -0.55 8.46 7.51 3dkbB1 SER 1217 HA 0.01 0.25 0.77 -0.75 4.49 4.77 3dkbB1 SER 1217 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 3dkbB1 SER 1217 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 3dkbB1 LEU 1218 H 0.02 0.37 -0.46 -0.55 8.37 7.76 3dkbB1 LEU 1218 HA 0.03 0.00 0.40 -0.75 4.35 4.02 3dkbB1 LEU 1218 HB2 0.03 0.34 0.20 -0.04 1.64 2.16 3dkbB1 LEU 1218 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 3dkbB1 LEU 1218 HG 0.04 0.01 0.07 -0.04 1.64 1.72 3dkbB1 LEU 1218 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3dkbB1 LEU 1218 HD23 0.04 -0.08 0.04 -0.04 0.89 0.85 3dkbB1 GLU 1219 H 0.03 0.12 0.07 -0.55 8.60 8.28 3dkbB1 GLU 1219 HA 0.02 0.20 0.74 -0.75 4.29 4.49 3dkbB1 GLU 1219 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 3dkbB1 GLU 1219 HB3 0.02 -0.02 0.21 -0.04 1.99 2.16 3dkbB1 GLU 1219 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.28 3dkbB1 GLU 1219 HG3 0.02 0.22 -0.69 -0.04 2.34 1.85 3dkbB1 SER 1220 H 0.03 0.18 -0.03 -0.55 8.46 8.10 3dkbB1 SER 1220 HA 0.04 0.19 0.71 -0.75 4.49 4.67 3dkbB1 SER 1220 HB2 0.05 -0.01 0.21 -0.04 3.95 4.16 3dkbB1 SER 1220 HB3 0.04 0.01 0.46 -0.04 3.93 4.40 3dkbB1 GLY 1221 H 0.03 0.25 -0.57 -0.55 8.43 7.59 3dkbB1 GLY 1221 HA2 0.02 0.06 0.12 -0.51 4.01 3.70 3dkbB1 GLY 1221 HA3 0.03 0.27 0.79 -0.51 4.01 4.58 3dkbB1 PRO 1226 HA 0.07 -0.03 0.23 -0.51 4.44 4.19 3dkbB1 PRO 1226 HB2 0.05 -0.03 -0.13 -0.04 2.28 2.13 3dkbB1 PRO 1226 HB3 0.05 -0.00 0.02 -0.04 2.02 2.06 3dkbB1 PRO 1226 HG2 0.04 0.01 -0.02 -0.04 2.03 2.01 3dkbB1 PRO 1226 HG3 0.05 -0.01 0.05 -0.04 2.03 2.07 3dkbB1 PRO 1226 HD2 0.05 -0.03 0.06 -0.04 3.68 3.72 3dkbB1 PRO 1226 HD3 0.05 0.08 0.14 -0.04 3.65 3.87 3dkbB1 LEU 1227 H 0.08 0.15 0.07 -0.55 8.37 8.12 3dkbB1 LEU 1227 HA 0.09 -0.05 0.34 -0.75 4.35 3.97 3dkbB1 LEU 1227 HB2 0.10 -0.01 -0.26 -0.04 1.64 1.43 3dkbB1 LEU 1227 HB3 0.08 0.18 0.38 -0.04 1.64 2.25 3dkbB1 LEU 1227 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 3dkbB1 LEU 1227 HD13 0.12 -0.03 0.00 -0.04 0.93 0.98 3dkbB1 LEU 1227 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3dkbB1 LYS 1228 H 0.07 0.00 0.03 -0.55 8.42 7.96 3dkbB1 LYS 1228 HA 0.07 0.14 0.50 -0.75 4.32 4.27 3dkbB1 LYS 1228 HB2 0.05 0.01 0.21 -0.04 1.87 2.10 3dkbB1 LYS 1228 HB3 0.05 0.05 0.06 -0.04 1.79 1.91 3dkbB1 LYS 1228 HG2 0.03 0.04 0.02 -0.04 1.46 1.50 3dkbB1 LYS 1228 HG3 0.05 0.04 -0.09 -0.04 1.46 1.42 3dkbB1 LYS 1228 HD2 0.06 0.00 0.19 -0.04 1.69 1.90 3dkbB1 LYS 1228 HD3 0.03 0.06 0.08 -0.04 1.68 1.81 3dkbB1 LYS 1228 HE2 0.03 0.07 0.02 -0.04 2.99 3.07 3dkbB1 LYS 1228 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 3dkbB1 VAL 1229 H 0.03 0.41 0.06 -0.55 8.24 8.19 3dkbB1 VAL 1229 HA 0.12 0.05 0.44 -0.75 4.13 3.99 3dkbB1 VAL 1229 HB -0.22 0.07 -0.05 -0.04 2.12 1.88 3dkbB1 VAL 1229 HG13 -0.43 -0.01 -0.26 -0.04 0.97 0.23 3dkbB1 VAL 1229 HG23 0.07 -0.04 -0.12 -0.04 0.95 0.82 3dkbB1 GLY 1230 H 0.11 0.01 -0.09 -0.55 8.43 7.91 3dkbB1 GLY 1230 HA2 0.17 0.12 0.31 -0.51 4.01 4.09 3dkbB1 GLY 1230 HA3 0.13 -0.05 0.28 -0.51 4.01 3.87 3dkbB1 GLY 1231 H 0.20 0.48 0.37 -0.55 8.43 8.94 3dkbB1 GLY 1231 HA2 0.10 -0.07 0.38 -0.51 4.01 3.91 3dkbB1 GLY 1231 HA3 0.62 0.19 0.90 -0.51 4.01 5.21 3dkbB1 ILE 1232 H 0.05 0.75 0.44 -0.55 8.25 8.94 3dkbB1 ILE 1232 HA 0.13 0.22 1.07 -0.75 4.18 4.86 3dkbB1 ILE 1232 HB -0.03 -0.06 0.11 -0.04 1.89 1.86 3dkbB1 ILE 1232 HG12 0.03 0.06 -0.11 -0.04 1.49 1.42 3dkbB1 ILE 1232 HG13 0.00 -0.08 -0.26 -0.04 1.21 0.83 3dkbB1 ILE 1232 HG23 0.03 -0.01 -0.29 -0.04 0.93 0.62 3dkbB1 ILE 1232 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.69 3dkbB1 TYR 1233 H 0.36 0.90 0.33 -0.55 8.29 9.33 3dkbB1 TYR 1233 HA 0.25 0.10 0.93 -0.75 4.56 5.08 3dkbB1 TYR 1233 HB2 -0.03 -0.03 0.22 -0.04 3.06 3.18 3dkbB1 TYR 1233 HB3 0.08 -0.02 -0.05 -0.04 2.98 2.95 3dkbB1 TYR 1233 HD2 0.08 0.17 -0.09 -0.04 7.15 7.27 3dkbB1 TYR 1233 HE2 -0.15 -0.05 -0.12 -0.04 6.85 6.50 3dkbB1 LEU 1234 H 0.20 0.19 0.07 -0.55 8.37 8.28 3dkbB1 LEU 1234 HA -0.05 0.26 0.73 -0.75 4.35 4.54 3dkbB1 LEU 1234 HB2 -0.10 -0.08 -0.02 -0.04 1.64 1.40 3dkbB1 LEU 1234 HB3 -0.47 0.10 -0.10 -0.04 1.64 1.13 3dkbB1 LEU 1234 HG 0.03 -0.04 -0.20 -0.04 1.64 1.39 3dkbB1 LEU 1234 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.68 3dkbB1 LEU 1234 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 3dkbB1 PRO 1235 HA -0.12 0.04 0.30 -0.51 4.44 4.15 3dkbB1 PRO 1235 HB2 0.27 0.01 0.09 -0.04 2.28 2.61 3dkbB1 PRO 1235 HB3 0.04 0.24 -0.19 -0.04 2.02 2.07 3dkbB1 PRO 1235 HG2 0.30 0.02 -0.17 -0.04 2.03 2.15 3dkbB1 PRO 1235 HG3 0.13 0.16 -0.26 -0.04 2.03 2.01 3dkbB1 PRO 1235 HD2 -0.15 0.09 -0.01 -0.04 3.68 3.57 3dkbB1 PRO 1235 HD3 -0.01 0.18 -0.06 -0.04 3.65 3.72 3dkbB1 LEU 1236 H -0.08 0.58 -0.23 -0.55 8.37 8.09 3dkbB1 LEU 1236 HA 0.04 0.13 0.26 -0.75 4.35 4.02 3dkbB1 LEU 1236 HB2 0.41 0.07 0.07 -0.04 1.64 2.14 3dkbB1 LEU 1236 HB3 0.29 -0.04 -0.03 -0.04 1.64 1.82 3dkbB1 LEU 1236 HG 0.12 -0.06 0.01 -0.04 1.64 1.67 3dkbB1 LEU 1236 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.42 3dkbB1 LEU 1236 HD23 0.26 0.01 -0.01 -0.04 0.89 1.10 3dkbB1 HIS 1237 H 0.19 0.07 -0.49 -0.55 8.41 7.63 3dkbB1 HIS 1237 HA -0.12 0.04 0.51 -0.75 4.63 4.31 3dkbB1 HIS 1237 HB2 -0.21 0.04 -0.01 -0.04 3.26 3.05 3dkbB1 HIS 1237 HB3 -0.50 -0.01 0.12 -0.04 3.20 2.77 3dkbB1 HIS 1237 HD2 -1.16 0.04 -0.00 -0.04 6.97 5.80 3dkbB1 HIS 1237 HE1 0.08 0.04 -0.17 -0.04 7.75 7.65 3dkbB1 TRP 1238 H 0.37 0.46 -0.43 -0.55 7.97 7.83 3dkbB1 TRP 1238 HA 0.05 0.11 0.75 -0.75 4.62 4.77 3dkbB1 TRP 1238 HB2 0.14 0.08 -0.12 -0.04 3.23 3.28 3dkbB1 TRP 1238 HB3 0.05 0.02 0.03 -0.04 3.23 3.29 3dkbB1 TRP 1238 HD1 0.04 -0.10 -0.06 -0.04 7.22 7.06 3dkbB1 TRP 1238 HE1 0.04 0.10 0.01 -0.04 10.20 10.30 3dkbB1 TRP 1238 HE3 -0.07 -0.04 0.05 -0.04 7.59 7.49 3dkbB1 TRP 1238 HZ2 -0.04 0.06 -0.14 -0.04 7.44 7.28 3dkbB1 TRP 1238 HZ3 -0.33 -0.07 0.02 -0.04 7.13 6.70 3dkbB1 TRP 1238 HH2 -1.36 0.02 -0.04 -0.04 7.19 5.77 3dkbB1 PRO 1239 HA 0.12 0.11 0.65 -0.51 4.44 4.81 3dkbB1 PRO 1239 HB2 0.03 -0.09 0.05 -0.04 2.28 2.24 3dkbB1 PRO 1239 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 3dkbB1 PRO 1239 HG2 0.14 -0.11 0.17 -0.04 2.03 2.18 3dkbB1 PRO 1239 HG3 0.11 0.07 0.08 -0.04 2.03 2.24 3dkbB1 PRO 1239 HD2 0.36 0.16 0.23 -0.04 3.68 4.39 3dkbB1 PRO 1239 HD3 0.15 0.14 0.05 -0.04 3.65 3.94 3dkbB1 ALA 1240 H -0.40 0.13 0.09 -0.55 8.40 7.66 3dkbB1 ALA 1240 HA -0.36 0.13 0.20 -0.75 4.34 3.56 3dkbB1 ALA 1240 HB3 -0.75 0.07 -0.07 -0.04 1.41 0.62 3dkbB1 GLN 1241 H -0.05 -0.11 -0.66 -0.55 8.47 7.10 3dkbB1 GLN 1241 HA -0.02 0.17 0.53 -0.75 4.36 4.30 3dkbB1 GLN 1241 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 3dkbB1 GLN 1241 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.93 3dkbB1 GLN 1241 HG2 0.03 -0.10 -0.01 -0.04 2.40 2.28 3dkbB1 GLN 1241 HG3 0.04 0.12 -0.28 -0.04 2.39 2.24 3dkbB1 GLN 1241 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 3dkbB1 GLN 1241 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 3dkbB1 GLU 1242 H 0.06 0.34 -0.05 -0.55 8.60 8.40 3dkbB1 GLU 1242 HA 0.04 0.11 0.67 -0.75 4.29 4.36 3dkbB1 GLU 1242 HB2 0.17 0.05 0.10 -0.04 2.09 2.38 3dkbB1 GLU 1242 HB3 0.04 0.01 0.18 -0.04 1.99 2.18 3dkbB1 GLU 1242 HG2 0.08 0.01 -0.01 -0.04 2.34 2.39 3dkbB1 GLU 1242 HG3 0.10 -0.11 0.02 -0.04 2.34 2.30 3dkbB1 CYS 1243 H 0.04 0.18 -0.61 -0.55 8.50 7.56 3dkbB1 CYS 1243 HA -0.03 0.25 0.97 -0.75 4.58 5.02 3dkbB1 CYS 1243 HB2 0.13 -0.01 -0.15 -0.04 2.97 2.90 3dkbB1 CYS 1243 HB3 0.11 0.11 -0.11 -0.04 2.97 3.05 3dkbB1 TYR 1244 H 0.23 0.69 0.34 -0.55 8.29 9.00 3dkbB1 TYR 1244 HA 0.09 -0.01 0.65 -0.75 4.56 4.54 3dkbB1 TYR 1244 HB2 0.15 0.05 0.13 -0.04 3.06 3.35 3dkbB1 TYR 1244 HB3 0.10 0.06 0.24 -0.04 2.98 3.34 3dkbB1 TYR 1244 HD2 0.07 0.09 0.06 -0.04 7.15 7.33 3dkbB1 TYR 1244 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 3dkbB1 ARG 1245 H -0.09 0.09 0.16 -0.55 8.46 8.06 3dkbB1 ARG 1245 HA -0.06 0.43 0.61 -0.75 4.34 4.57 3dkbB1 ARG 1245 HB2 -0.28 -0.09 0.03 -0.04 1.90 1.52 3dkbB1 ARG 1245 HB3 -0.20 -0.11 -0.10 -0.04 1.80 1.35 3dkbB1 ARG 1245 HG2 -0.02 0.12 -0.17 -0.04 1.67 1.56 3dkbB1 ARG 1245 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 3dkbB1 ARG 1245 HD2 -0.06 -0.03 -0.30 -0.04 3.22 2.79 3dkbB1 ARG 1245 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.11 3dkbB1 TYR 1246 H -0.31 0.13 -0.39 -0.55 8.29 7.18 3dkbB1 TYR 1246 HA -0.15 0.24 0.91 -0.75 4.56 4.81 3dkbB1 TYR 1246 HB2 -0.51 0.02 0.06 -0.04 3.06 2.59 3dkbB1 TYR 1246 HB3 -0.12 -0.09 0.08 -0.04 2.98 2.81 3dkbB1 TYR 1246 HD2 -0.58 -0.05 -0.20 -0.04 7.15 6.27 3dkbB1 TYR 1246 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.58 3dkbB1 PRO 1247 HA -0.03 0.42 0.62 -0.51 4.44 4.94 3dkbB1 PRO 1247 HB2 -0.06 -0.04 -0.14 -0.04 2.28 2.00 3dkbB1 PRO 1247 HB3 -0.03 -0.02 -0.08 -0.04 2.02 1.85 3dkbB1 PRO 1247 HG2 -0.01 -0.05 -0.15 -0.04 2.03 1.77 3dkbB1 PRO 1247 HG3 -0.02 -0.02 -0.10 -0.04 2.03 1.85 3dkbB1 PRO 1247 HD2 0.07 -0.01 0.25 -0.04 3.68 3.95 3dkbB1 PRO 1247 HD3 -0.05 0.21 0.20 -0.04 3.65 3.96 3dkbB1 ILE 1248 H -0.18 0.60 0.42 -0.55 8.25 8.54 3dkbB1 ILE 1248 HA -1.16 0.13 0.74 -0.75 4.18 3.14 3dkbB1 ILE 1248 HB -0.29 -0.07 0.17 -0.04 1.89 1.65 3dkbB1 ILE 1248 HG12 -0.23 0.00 -0.02 -0.04 1.49 1.20 3dkbB1 ILE 1248 HG13 -0.15 0.15 -0.18 -0.04 1.21 0.99 3dkbB1 ILE 1248 HG23 -0.53 -0.04 -0.16 -0.04 0.93 0.16 3dkbB1 ILE 1248 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.54 3dkbB1 VAL 1249 H -1.14 0.22 0.09 -0.55 8.24 6.86 3dkbB1 VAL 1249 HA -0.13 0.32 1.06 -0.75 4.13 4.63 3dkbB1 VAL 1249 HB 0.08 0.14 0.19 -0.04 2.12 2.50 3dkbB1 VAL 1249 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 3dkbB1 VAL 1249 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 3dkbB1 LEU 1250 H -0.03 0.64 0.37 -0.55 8.37 8.81 3dkbB1 LEU 1250 HA 0.06 0.15 1.05 -0.75 4.35 4.85 3dkbB1 LEU 1250 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.59 3dkbB1 LEU 1250 HB3 0.30 -0.00 0.03 -0.04 1.64 1.93 3dkbB1 LEU 1250 HG -0.18 0.04 -0.35 -0.04 1.64 1.11 3dkbB1 LEU 1250 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 3dkbB1 LEU 1250 HD23 -0.04 -0.00 -0.29 -0.04 0.89 0.52 3dkbB1 GLY 1251 H 0.13 0.63 0.37 -0.55 8.43 9.01 3dkbB1 GLY 1251 HA2 0.08 0.33 1.01 -0.51 4.01 4.92 3dkbB1 GLY 1251 HA3 0.06 -0.03 0.26 -0.51 4.01 3.79 3dkbB1 TYR 1252 H 0.06 0.64 0.31 -0.55 8.29 8.75 3dkbB1 TYR 1252 HA -0.33 0.34 0.81 -0.75 4.56 4.63 3dkbB1 TYR 1252 HB2 -0.58 -0.00 -0.39 -0.04 3.06 2.05 3dkbB1 TYR 1252 HB3 -0.20 -0.06 -0.11 -0.04 2.98 2.57 3dkbB1 TYR 1252 HD2 -1.18 -0.00 -0.29 -0.04 7.15 5.63 3dkbB1 TYR 1252 HE2 -0.33 0.07 -0.23 -0.04 6.85 6.32 3dkbB1 ASP 1253 H -0.71 0.18 0.10 -0.55 8.40 7.42 3dkbB1 ASP 1253 HA -0.13 0.20 0.92 -0.75 4.63 4.86 3dkbB1 ASP 1253 HB2 -0.11 -0.02 0.19 -0.04 2.71 2.73 3dkbB1 ASP 1253 HB3 -0.10 0.05 -0.01 -0.04 2.70 2.60 3dkbB1 SER 1254 H -0.15 0.08 0.12 -0.55 8.46 7.97 3dkbB1 SER 1254 HA -0.05 0.15 0.43 -0.75 4.49 4.27 3dkbB1 SER 1254 HB2 -0.00 0.09 0.05 -0.04 3.95 4.05 3dkbB1 SER 1254 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 3dkbB1 HIS 1255 H -0.13 -0.00 -0.08 -0.55 8.41 7.65 3dkbB1 HIS 1255 HA -0.10 0.21 0.44 -0.75 4.63 4.43 3dkbB1 HIS 1255 HB2 0.02 0.12 -0.31 -0.04 3.26 3.06 3dkbB1 HIS 1255 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 3dkbB1 HIS 1255 HD2 0.11 0.07 0.00 -0.04 6.97 7.11 3dkbB1 HIS 1255 HE1 0.15 -0.09 0.01 -0.04 7.75 7.77 3dkbB1 HIS 1256 H -0.91 0.12 -0.05 -0.55 8.41 7.02 3dkbB1 HIS 1256 HA 0.04 0.11 0.76 -0.75 4.63 4.79 3dkbB1 HIS 1256 HB2 -0.05 0.08 -0.18 -0.04 3.26 3.07 3dkbB1 HIS 1256 HB3 -0.17 -0.12 -0.00 -0.04 3.20 2.87 3dkbB1 HIS 1256 HD2 0.08 -0.10 0.12 -0.04 6.97 7.03 3dkbB1 HIS 1256 HE1 0.02 -0.12 0.09 -0.04 7.75 7.70 3dkbB1 PHE 1257 H -0.20 0.05 0.07 -0.55 8.34 7.70 3dkbB1 PHE 1257 HA 0.04 0.43 1.00 -0.75 4.62 5.34 3dkbB1 PHE 1257 HB2 -0.08 -0.20 -0.32 -0.04 3.15 2.51 3dkbB1 PHE 1257 HB3 -0.08 0.07 -0.10 -0.04 3.06 2.92 3dkbB1 PHE 1257 HD2 0.03 -0.03 -0.12 -0.04 7.28 7.12 3dkbB1 PHE 1257 HE2 -0.21 0.04 -0.22 -0.04 7.38 6.95 3dkbB1 PHE 1257 HZ -0.46 0.02 -0.20 -0.04 7.32 6.63 3dkbB1 VAL 1258 H 0.12 0.48 0.33 -0.55 8.24 8.62 3dkbB1 VAL 1258 HA 0.01 0.16 0.70 -0.75 4.13 4.25 3dkbB1 VAL 1258 HB 0.06 -0.06 -0.21 -0.04 2.12 1.87 3dkbB1 VAL 1258 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 3dkbB1 VAL 1258 HG23 0.05 0.19 -0.01 -0.04 0.95 1.14 3dkbB1 PRO 1259 HA 0.11 0.19 0.87 -0.51 4.44 5.09 3dkbB1 PRO 1259 HB2 0.13 0.05 0.04 -0.04 2.28 2.47 3dkbB1 PRO 1259 HB3 0.10 0.24 0.16 -0.04 2.02 2.48 3dkbB1 PRO 1259 HG2 0.02 -0.13 0.21 -0.04 2.03 2.09 3dkbB1 PRO 1259 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 3dkbB1 PRO 1259 HD2 0.04 0.38 0.26 -0.04 3.68 4.33 3dkbB1 PRO 1259 HD3 0.04 0.02 0.15 -0.04 3.65 3.83 3dkbB1 LEU 1260 H 0.17 0.80 0.20 -0.55 8.37 8.99 3dkbB1 LEU 1260 HA 0.04 0.25 0.71 -0.75 4.35 4.60 3dkbB1 LEU 1260 HB2 0.07 0.04 -0.12 -0.04 1.64 1.59 3dkbB1 LEU 1260 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.53 3dkbB1 LEU 1260 HG 0.06 -0.07 -0.50 -0.04 1.64 1.08 3dkbB1 LEU 1260 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 3dkbB1 LEU 1260 HD23 0.02 0.02 -0.34 -0.04 0.89 0.55 3dkbB1 VAL 1261 H -0.00 0.31 -0.03 -0.55 8.24 7.96 3dkbB1 VAL 1261 HA -0.11 0.14 0.67 -0.75 4.13 4.07 3dkbB1 VAL 1261 HB -0.20 0.09 0.09 -0.04 2.12 2.06 3dkbB1 VAL 1261 HG13 -0.35 -0.00 0.01 -0.04 0.97 0.58 3dkbB1 VAL 1261 HG23 -0.10 -0.02 -0.01 -0.04 0.95 0.78 3dkbB1 THR 1262 H -0.08 0.19 0.24 -0.55 8.28 8.07 3dkbB1 THR 1262 HA -0.04 0.17 0.54 -0.75 4.39 4.30 3dkbB1 THR 1262 HB -0.04 0.01 0.01 -0.04 4.32 4.25 3dkbB1 THR 1262 HG23 -0.03 0.03 -0.00 -0.04 1.22 1.18 3dkbB1 LEU 1263 H -0.05 0.37 0.20 -0.55 8.37 8.35 3dkbB1 LEU 1263 HA -0.07 0.05 0.64 -0.75 4.35 4.22 3dkbB1 LEU 1263 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 3dkbB1 LEU 1263 HB3 -0.03 -0.14 -0.09 -0.04 1.64 1.34 3dkbB1 LEU 1263 HG -0.04 -0.07 -0.09 -0.04 1.64 1.40 3dkbB1 LEU 1263 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 3dkbB1 LEU 1263 HD23 -0.07 0.06 -0.36 -0.04 0.89 0.47 3dkbB1 LYS 1264 H -0.03 0.25 0.10 -0.55 8.42 8.18 3dkbB1 LYS 1264 HA -0.03 0.25 0.58 -0.75 4.32 4.36 3dkbB1 LYS 1264 HB2 -0.02 0.24 -0.06 -0.04 1.87 2.00 3dkbB1 LYS 1264 HB3 -0.02 -0.21 0.09 -0.04 1.79 1.61 3dkbB1 LYS 1264 HG2 -0.03 -0.04 -0.10 -0.04 1.46 1.24 3dkbB1 LYS 1264 HG3 -0.03 0.06 0.07 -0.04 1.46 1.52 3dkbB1 LYS 1264 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 3dkbB1 LYS 1264 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.57 3dkbB1 LYS 1264 HE2 -0.03 -0.07 -0.09 -0.04 2.99 2.77 3dkbB1 LYS 1264 HE3 -0.06 -0.00 -0.05 -0.04 2.99 2.84 3dkbB1 ASP 1265 H -0.01 -0.11 -0.04 -0.55 8.40 7.69 3dkbB1 ASP 1265 HA -0.02 0.41 1.24 -0.75 4.63 5.51 3dkbB1 ASP 1265 HB2 -0.01 -0.18 0.17 -0.04 2.71 2.65 3dkbB1 ASP 1265 HB3 -0.02 0.05 0.05 -0.04 2.70 2.73 3dkbB1 SER 1266 H -0.01 -0.07 0.10 -0.55 8.46 7.93 3dkbB1 SER 1266 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 3dkbB1 SER 1266 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 3dkbB1 SER 1266 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.82 3dkbB1 GLY 1267 H -0.01 -0.03 0.10 -0.55 8.43 7.95 3dkbB1 GLY 1267 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 3dkbB1 GLY 1267 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 3dkbB1 PRO 1268 HA -0.01 0.20 0.64 -0.51 4.44 4.76 3dkbB1 PRO 1268 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 3dkbB1 PRO 1268 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3dkbB1 PRO 1268 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 3dkbB1 PRO 1268 HG3 -0.01 0.04 -0.08 -0.04 2.03 1.94 3dkbB1 PRO 1268 HD2 -0.01 0.12 0.17 -0.04 3.68 3.91 3dkbB1 PRO 1268 HD3 -0.01 -0.01 0.15 -0.04 3.65 3.74 3dkbB1 GLU 1269 H -0.02 -0.03 -0.29 -0.55 8.60 7.71 3dkbB1 GLU 1269 HA -0.03 0.08 0.36 -0.75 4.29 3.94 3dkbB1 GLU 1269 HB2 -0.04 -0.01 -0.29 -0.04 2.09 1.70 3dkbB1 GLU 1269 HB3 -0.05 0.01 -0.53 -0.04 1.99 1.38 3dkbB1 GLU 1269 HG2 -0.04 0.11 -0.25 -0.04 2.34 2.12 3dkbB1 GLU 1269 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 3dkbB1 ILE 1270 H -0.04 0.31 0.25 -0.55 8.25 8.22 3dkbB1 ILE 1270 HA -0.02 0.29 0.89 -0.75 4.18 4.58 3dkbB1 ILE 1270 HB -0.02 0.03 -0.06 -0.04 1.89 1.80 3dkbB1 ILE 1270 HG12 -0.04 0.09 0.11 -0.04 1.49 1.61 3dkbB1 ILE 1270 HG13 -0.05 -0.09 -0.12 -0.04 1.21 0.90 3dkbB1 ILE 1270 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 3dkbB1 ILE 1270 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.67 3dkbB1 ARG 1271 H -0.01 0.19 0.13 -0.55 8.46 8.22 3dkbB1 ARG 1271 HA -0.02 0.06 0.62 -0.75 4.34 4.25 3dkbB1 ARG 1271 HB2 0.02 -0.03 0.27 -0.04 1.90 2.12 3dkbB1 ARG 1271 HB3 0.03 0.08 0.14 -0.04 1.80 2.01 3dkbB1 ARG 1271 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 3dkbB1 ARG 1271 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3dkbB1 ARG 1271 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.10 3dkbB1 ARG 1271 HD3 0.02 0.30 -0.29 -0.04 3.22 3.21 3dkbB1 ALA 1272 H -0.05 0.39 0.26 -0.55 8.40 8.45 3dkbB1 ALA 1272 HA -0.03 0.23 0.57 -0.75 4.34 4.36 3dkbB1 ALA 1272 HB3 -0.06 -0.01 -0.30 -0.04 1.41 0.99 3dkbB1 VAL 1273 H -0.06 0.65 0.15 -0.55 8.24 8.43 3dkbB1 VAL 1273 HA -0.13 0.19 0.93 -0.75 4.13 4.37 3dkbB1 VAL 1273 HB -0.04 0.00 -0.11 -0.04 2.12 1.94 3dkbB1 VAL 1273 HG13 -0.03 0.02 0.00 -0.04 0.97 0.93 3dkbB1 VAL 1273 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 3dkbB1 PRO 1274 HA -0.07 0.08 0.52 -0.51 4.44 4.46 3dkbB1 PRO 1274 HB2 0.12 0.03 0.03 -0.04 2.28 2.42 3dkbB1 PRO 1274 HB3 -0.20 -0.02 0.04 -0.04 2.02 1.81 3dkbB1 PRO 1274 HG2 -0.14 0.10 0.11 -0.04 2.03 2.06 3dkbB1 PRO 1274 HG3 -0.98 -0.05 0.06 -0.04 2.03 1.02 3dkbB1 PRO 1274 HD2 -0.27 0.11 0.23 -0.04 3.68 3.72 3dkbB1 PRO 1274 HD3 -0.34 0.12 0.07 -0.04 3.65 3.46 3dkbB1 LEU 1275 H -0.02 0.89 0.42 -0.55 8.37 9.12 3dkbB1 LEU 1275 HA 0.01 0.18 0.74 -0.75 4.35 4.53 3dkbB1 LEU 1275 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.58 3dkbB1 LEU 1275 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.67 3dkbB1 LEU 1275 HG -0.03 -0.08 -0.15 -0.04 1.64 1.34 3dkbB1 LEU 1275 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.67 3dkbB1 LEU 1275 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 3dkbB1 VAL 1276 H 0.10 0.19 -0.43 -0.55 8.24 7.54 3dkbB1 VAL 1276 HA 0.06 0.17 0.84 -0.75 4.13 4.44 3dkbB1 VAL 1276 HB 0.08 0.02 -0.18 -0.04 2.12 2.00 3dkbB1 VAL 1276 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 3dkbB1 VAL 1276 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 3dkbB1 ASN 1277 H 0.13 0.63 0.23 -0.55 8.53 8.97 3dkbB1 ASN 1277 HA 0.18 0.23 0.88 -0.75 4.76 5.29 3dkbB1 ASN 1277 HB2 0.08 -0.12 0.07 -0.04 2.88 2.87 3dkbB1 ASN 1277 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 3dkbB1 ASN 1277 HD21 0.09 -0.04 -0.06 -0.04 7.03 6.98 3dkbB1 ASN 1277 HD22 0.11 0.05 -0.01 -0.04 7.74 7.85 3dkbB1 ARG 1278 H -0.41 0.28 0.10 -0.55 8.46 7.87 3dkbB1 ARG 1278 HA 0.16 0.07 0.56 -0.75 4.34 4.38 3dkbB1 ARG 1278 HB2 -1.73 -0.06 0.10 -0.04 1.90 0.17 3dkbB1 ARG 1278 HB3 -0.74 0.15 0.27 -0.04 1.80 1.45 3dkbB1 ARG 1278 HG2 0.01 0.08 0.10 -0.04 1.67 1.82 3dkbB1 ARG 1278 HG3 -0.59 -0.03 0.01 -0.04 1.67 1.02 3dkbB1 ARG 1278 HD2 -0.41 -0.03 0.02 -0.04 3.22 2.76 3dkbB1 ARG 1278 HD3 -0.26 0.05 0.10 -0.04 3.22 3.07 3dkbB1 ASP 1279 H 0.15 0.40 -0.12 -0.55 8.40 8.28 3dkbB1 ASP 1279 HA 0.01 0.04 0.29 -0.75 4.63 4.22 3dkbB1 ASP 1279 HB2 0.00 0.14 -0.01 -0.04 2.71 2.80 3dkbB1 ASP 1279 HB3 -0.07 -0.16 0.09 -0.04 2.70 2.52 3dkbB1 ARG 1280 H -0.09 0.09 0.08 -0.55 8.46 8.00 3dkbB1 ARG 1280 HA -0.09 0.17 0.59 -0.75 4.34 4.26 3dkbB1 ARG 1280 HB2 -0.11 0.04 0.09 -0.04 1.90 1.88 3dkbB1 ARG 1280 HB3 -0.06 0.01 0.12 -0.04 1.80 1.83 3dkbB1 ARG 1280 HG2 -0.08 -0.02 0.12 -0.04 1.67 1.64 3dkbB1 ARG 1280 HG3 -0.16 -0.02 0.24 -0.04 1.67 1.69 3dkbB1 ARG 1280 HD2 -0.08 -0.01 0.04 -0.04 3.22 3.14 3dkbB1 ARG 1280 HD3 -0.10 0.02 0.04 -0.04 3.22 3.14 3dkbB1 GLY 1281 H -0.51 0.45 0.09 -0.55 8.43 7.92 3dkbB1 GLY 1281 HA2 -2.15 0.01 0.32 -0.51 4.01 1.68 3dkbB1 GLY 1281 HA3 -0.81 0.09 0.51 -0.51 4.01 3.29 3dkbB1 ARG 1282 H -0.60 0.07 -0.83 -0.55 8.46 6.56 3dkbB1 ARG 1282 HA -0.54 0.20 0.78 -0.75 4.34 4.02 3dkbB1 ARG 1282 HB2 -0.26 0.04 -0.10 -0.04 1.90 1.54 3dkbB1 ARG 1282 HB3 -0.12 -0.03 -0.22 -0.04 1.80 1.39 3dkbB1 ARG 1282 HG2 -0.09 -0.00 -0.06 -0.04 1.67 1.48 3dkbB1 ARG 1282 HG3 -0.10 -0.03 0.03 -0.04 1.67 1.53 3dkbB1 ARG 1282 HD2 -0.26 0.07 -0.16 -0.04 3.22 2.84 3dkbB1 ARG 1282 HD3 -0.19 0.01 -0.10 -0.04 3.22 2.89 3dkbB1 PHE 1283 H 0.14 0.18 0.04 -0.55 8.34 8.15 3dkbB1 PHE 1283 HA 0.17 0.38 0.94 -0.75 4.62 5.35 3dkbB1 PHE 1283 HB2 0.22 -0.04 0.11 -0.04 3.15 3.39 3dkbB1 PHE 1283 HB3 0.15 -0.02 -0.03 -0.04 3.06 3.12 3dkbB1 PHE 1283 HD2 0.24 0.14 -0.09 -0.04 7.28 7.53 3dkbB1 PHE 1283 HE2 -0.52 -0.00 -0.14 -0.04 7.38 6.68 3dkbB1 PHE 1283 HZ -0.48 0.07 -0.10 -0.04 7.32 6.77 3dkbB1 GLU 1284 H 0.18 0.30 0.15 -0.55 8.60 8.69 3dkbB1 GLU 1284 HA 0.07 0.09 0.71 -0.75 4.29 4.41 3dkbB1 GLU 1284 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 3dkbB1 GLU 1284 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 3dkbB1 GLU 1284 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 3dkbB1 GLU 1284 HG3 0.03 0.27 -0.08 -0.04 2.34 2.52 3dkbB1 ASP 1285 H 0.03 0.09 0.19 -0.55 8.40 8.17 3dkbB1 ASP 1285 HA -0.00 0.10 0.53 -0.75 4.63 4.50 3dkbB1 ASP 1285 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.64 3dkbB1 ASP 1285 HB3 -0.11 0.10 0.08 -0.04 2.70 2.73 3dkbB1 LEU 1286 H -0.06 0.48 0.29 -0.55 8.37 8.53 3dkbB1 LEU 1286 HA -0.03 0.02 0.45 -0.75 4.35 4.03 3dkbB1 LEU 1286 HB2 -0.00 0.14 -0.13 -0.04 1.64 1.60 3dkbB1 LEU 1286 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 3dkbB1 LEU 1286 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 3dkbB1 LEU 1286 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 3dkbB1 LEU 1286 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 3dkbB1 LYS 1287 H -0.09 0.10 0.12 -0.55 8.42 8.00 3dkbB1 LYS 1287 HA -0.54 0.10 0.54 -0.75 4.32 3.67 3dkbB1 LYS 1287 HB2 -0.06 0.05 0.12 -0.04 1.87 1.95 3dkbB1 LYS 1287 HB3 -0.19 0.08 0.13 -0.04 1.79 1.76 3dkbB1 LYS 1287 HG2 -0.40 -0.05 -0.47 -0.04 1.46 0.49 3dkbB1 LYS 1287 HG3 0.26 0.01 -0.01 -0.04 1.46 1.68 3dkbB1 LYS 1287 HD2 -0.13 -0.01 -0.00 -0.04 1.69 1.51 3dkbB1 LYS 1287 HD3 -0.52 0.14 -0.05 -0.04 1.68 1.21 3dkbB1 LYS 1287 HE2 -0.27 0.00 -0.03 -0.04 2.99 2.66 3dkbB1 LYS 1287 HE3 -0.62 -0.09 -0.15 -0.04 2.99 2.08 3dkbB1 VAL 1288 H -0.97 0.16 0.17 -0.55 8.24 7.05 3dkbB1 VAL 1288 HA -0.11 0.16 0.93 -0.75 4.13 4.36 3dkbB1 VAL 1288 HB 0.06 -0.09 0.18 -0.04 2.12 2.23 3dkbB1 VAL 1288 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 3dkbB1 VAL 1288 HG23 -0.34 0.03 -0.07 -0.04 0.95 0.54 3dkbB1 HIS 1289 H 0.00 0.44 0.17 -0.55 8.41 8.48 3dkbB1 HIS 1289 HA -0.27 -0.00 0.43 -0.75 4.63 4.04 3dkbB1 HIS 1289 HB2 -0.37 0.03 -0.00 -0.04 3.26 2.88 3dkbB1 HIS 1289 HB3 -0.72 -0.09 0.00 -0.04 3.20 2.35 3dkbB1 HIS 1289 HD2 -0.59 0.05 -0.07 -0.04 6.97 6.32 3dkbB1 HIS 1289 HE1 -0.09 0.22 -0.11 -0.04 7.75 7.73 3dkbB1 PHE 1290 H -0.65 0.10 0.15 -0.55 8.34 7.39 3dkbB1 PHE 1290 HA -0.22 0.05 0.36 -0.75 4.62 4.06 3dkbB1 PHE 1290 HB2 -1.05 0.09 -0.13 -0.04 3.15 2.01 3dkbB1 PHE 1290 HB3 -0.54 -0.03 0.14 -0.04 3.06 2.59 3dkbB1 PHE 1290 HD2 -0.24 0.15 -0.08 -0.04 7.28 7.07 3dkbB1 PHE 1290 HE2 0.11 0.02 -0.28 -0.04 7.38 7.19 3dkbB1 PHE 1290 HZ 0.23 -0.15 -0.06 -0.04 7.32 7.30 3dkbB1 LEU 1291 H -0.07 0.10 -0.15 -0.55 8.37 7.70 3dkbB1 LEU 1291 HA 0.04 0.12 0.65 -0.75 4.35 4.40 3dkbB1 LEU 1291 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 3dkbB1 LEU 1291 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 3dkbB1 LEU 1291 HG 0.14 0.16 -0.20 -0.04 1.64 1.70 3dkbB1 LEU 1291 HD13 0.24 -0.01 -0.13 -0.04 0.93 0.99 3dkbB1 LEU 1291 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.86 3dkbB1 THR 1292 H 0.04 0.06 0.16 -0.55 8.28 8.00 3dkbB1 THR 1292 HA -0.05 0.24 0.74 -0.75 4.39 4.56 3dkbB1 THR 1292 HB 0.14 0.00 0.13 -0.04 4.32 4.55 3dkbB1 THR 1292 HG23 0.14 0.04 -0.01 -0.04 1.22 1.36 3dkbB1 ASP 1293 H 0.01 0.17 0.12 -0.55 8.40 8.16 3dkbB1 ASP 1293 HA -0.04 0.08 0.29 -0.75 4.63 4.21 3dkbB1 ASP 1293 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 3dkbB1 ASP 1293 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 3dkbB1 PRO 1294 HA 0.02 0.10 0.39 -0.51 4.44 4.44 3dkbB1 PRO 1294 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 3dkbB1 PRO 1294 HB3 0.03 0.08 0.04 -0.04 2.02 2.12 3dkbB1 PRO 1294 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 3dkbB1 PRO 1294 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 3dkbB1 PRO 1294 HD2 0.06 -0.01 -0.11 -0.04 3.68 3.58 3dkbB1 PRO 1294 HD3 0.04 0.10 0.09 -0.04 3.65 3.84 3dkbB1 GLU 1295 H 0.05 0.09 -0.10 -0.55 8.60 8.09 3dkbB1 GLU 1295 HA 0.07 0.04 0.33 -0.75 4.29 3.98 3dkbB1 GLU 1295 HB2 0.08 0.01 0.01 -0.04 2.09 2.15 3dkbB1 GLU 1295 HB3 0.09 0.06 0.04 -0.04 1.99 2.15 3dkbB1 GLU 1295 HG2 0.08 0.05 0.06 -0.04 2.34 2.49 3dkbB1 GLU 1295 HG3 0.07 -0.08 0.13 -0.04 2.34 2.42 3dkbB1 ASN 1296 H 0.02 0.76 -0.25 -0.55 8.53 8.52 3dkbB1 ASN 1296 HA 0.12 -0.01 0.31 -0.75 4.76 4.42 3dkbB1 ASN 1296 HB2 -0.08 0.07 -0.12 -0.04 2.88 2.70 3dkbB1 ASN 1296 HB3 -0.06 0.13 -0.08 -0.04 2.79 2.74 3dkbB1 ASN 1296 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 3dkbB1 ASN 1296 HD22 0.18 0.04 0.30 -0.04 7.74 8.23 3dkbB1 GLU 1297 H 0.03 0.44 -0.48 -0.55 8.60 8.05 3dkbB1 GLU 1297 HA 0.03 0.03 0.48 -0.75 4.29 4.08 3dkbB1 GLU 1297 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 3dkbB1 GLU 1297 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 3dkbB1 GLU 1297 HG2 0.01 0.41 0.20 -0.04 2.34 2.92 3dkbB1 GLU 1297 HG3 0.01 -0.11 0.06 -0.04 2.34 2.26 3dkbB1 MET 1298 H 0.05 0.31 -0.05 -0.55 8.47 8.23 3dkbB1 MET 1298 HA 0.05 0.13 0.72 -0.75 4.52 4.66 3dkbB1 MET 1298 HB2 0.05 -0.08 0.20 -0.04 2.15 2.28 3dkbB1 MET 1298 HB3 0.04 0.02 0.06 -0.04 2.03 2.11 3dkbB1 MET 1298 HG2 0.06 0.10 0.08 -0.04 2.63 2.82 3dkbB1 MET 1298 HG3 0.07 0.01 -0.04 -0.04 2.56 2.57 3dkbB1 MET 1298 HE3 0.05 -0.01 -0.13 -0.04 2.10 1.97 3dkbB1 LYS 1299 H 0.09 0.36 -0.63 -0.55 8.42 7.68 3dkbB1 LYS 1299 HA 0.09 0.03 0.33 -0.75 4.32 4.02 3dkbB1 LYS 1299 HB2 0.06 -0.02 -0.02 -0.04 1.87 1.85 3dkbB1 LYS 1299 HB3 0.20 -0.01 0.08 -0.04 1.79 2.02 3dkbB1 LYS 1299 HG2 0.17 0.58 0.13 -0.04 1.46 2.29 3dkbB1 LYS 1299 HG3 0.08 -0.20 0.07 -0.04 1.46 1.37 3dkbB1 LYS 1299 HD2 0.34 -0.07 0.04 -0.04 1.69 1.96 3dkbB1 LYS 1299 HD3 0.27 0.02 0.03 -0.04 1.68 1.96 3dkbB1 LYS 1299 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.86 3dkbB1 LYS 1299 HE3 -0.14 -0.01 -0.08 -0.04 2.99 2.72 3dkbB1 GLU 1300 H 0.05 0.21 -0.14 -0.55 8.60 8.16 3dkbB1 GLU 1300 HA 0.01 0.07 0.33 -0.75 4.29 3.96 3dkbB1 GLU 1300 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3dkbB1 GLU 1300 HB3 0.02 0.03 -0.04 -0.04 1.99 1.97 3dkbB1 GLU 1300 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 3dkbB1 GLU 1300 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 3dkbB1 LYS 1301 H 0.05 0.28 -0.55 -0.55 8.42 7.64 3dkbB1 LYS 1301 HA 0.03 0.09 0.50 -0.75 4.32 4.18 3dkbB1 LYS 1301 HB2 0.05 0.21 0.19 -0.04 1.87 2.28 3dkbB1 LYS 1301 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 3dkbB1 LYS 1301 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 3dkbB1 LYS 1301 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 3dkbB1 LYS 1301 HD2 0.04 -0.05 0.16 -0.04 1.69 1.80 3dkbB1 LYS 1301 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 3dkbB1 LYS 1301 HE2 0.03 0.06 -0.07 -0.04 2.99 2.97 3dkbB1 LYS 1301 HE3 0.04 -0.27 -0.11 -0.04 2.99 2.60 3dkbB1 LEU 1302 H 0.09 0.44 0.07 -0.55 8.37 8.42 3dkbB1 LEU 1302 HA 0.19 0.03 0.41 -0.75 4.35 4.22 3dkbB1 LEU 1302 HB2 0.11 0.12 0.15 -0.04 1.64 1.98 3dkbB1 LEU 1302 HB3 0.19 -0.02 -0.02 -0.04 1.64 1.75 3dkbB1 LEU 1302 HG 0.12 0.05 0.03 -0.04 1.64 1.80 3dkbB1 LEU 1302 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 3dkbB1 LEU 1302 HD23 0.28 -0.00 0.01 -0.04 0.89 1.13 3dkbB1 LEU 1303 H 0.07 0.45 -0.27 -0.55 8.37 8.07 3dkbB1 LEU 1303 HA 0.09 0.04 0.38 -0.75 4.35 4.11 3dkbB1 LEU 1303 HB2 0.02 0.08 0.03 -0.04 1.64 1.73 3dkbB1 LEU 1303 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 3dkbB1 LEU 1303 HG 0.02 0.07 -0.01 -0.04 1.64 1.68 3dkbB1 LEU 1303 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3dkbB1 LEU 1303 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 3dkbB1 LYS 1304 H 0.04 0.31 -0.24 -0.55 8.42 7.98 3dkbB1 LYS 1304 HA -0.01 -0.00 0.52 -0.75 4.32 4.09 3dkbB1 LYS 1304 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 3dkbB1 LYS 1304 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 3dkbB1 LYS 1304 HG2 -0.00 -0.09 -0.01 -0.04 1.46 1.32 3dkbB1 LYS 1304 HG3 0.01 0.37 0.17 -0.04 1.46 1.97 3dkbB1 LYS 1304 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3dkbB1 LYS 1304 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 3dkbB1 LYS 1304 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 3dkbB1 LYS 1304 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3dkbB1 GLU 1305 H 0.06 0.11 -0.56 -0.55 8.60 7.66 3dkbB1 GLU 1305 HA -0.05 0.08 0.61 -0.75 4.29 4.18 3dkbB1 GLU 1305 HB2 0.01 0.00 0.05 -0.04 2.09 2.10 3dkbB1 GLU 1305 HB3 0.06 0.05 0.19 -0.04 1.99 2.25 3dkbB1 GLU 1305 HG2 -0.29 0.02 -0.13 -0.04 2.34 1.90 3dkbB1 GLU 1305 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 3dkbB1 TYR 1306 H 0.23 0.65 0.16 -0.55 8.29 8.78 3dkbB1 TYR 1306 HA 0.01 0.15 0.71 -0.75 4.56 4.68 3dkbB1 TYR 1306 HB2 0.03 -0.00 0.02 -0.04 3.06 3.08 3dkbB1 TYR 1306 HB3 0.03 0.00 0.01 -0.04 2.98 2.98 3dkbB1 TYR 1306 HD2 0.06 0.16 -0.04 -0.04 7.15 7.28 3dkbB1 TYR 1306 HE2 0.12 0.06 -0.23 -0.04 6.85 6.76 3dkbB1 LEU 1307 H 0.05 0.38 -0.19 -0.55 8.37 8.07 3dkbB1 LEU 1307 HA -0.07 0.32 0.79 -0.75 4.35 4.64 3dkbB1 LEU 1307 HB2 -0.00 0.14 0.01 -0.04 1.64 1.74 3dkbB1 LEU 1307 HB3 -0.05 -0.10 -0.00 -0.04 1.64 1.44 3dkbB1 LEU 1307 HG 0.06 -0.07 -0.49 -0.04 1.64 1.10 3dkbB1 LEU 1307 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.72 3dkbB1 LEU 1307 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 3dkbB1 MET 1308 H -0.19 0.32 0.16 -0.55 8.47 8.21 3dkbB1 MET 1308 HA -0.11 0.20 0.83 -0.75 4.52 4.69 3dkbB1 MET 1308 HB2 -0.33 0.02 0.27 -0.04 2.15 2.07 3dkbB1 MET 1308 HB3 -0.17 -0.04 0.15 -0.04 2.03 1.92 3dkbB1 MET 1308 HG2 -0.16 -0.02 0.02 -0.04 2.63 2.43 3dkbB1 MET 1308 HG3 -0.23 0.07 -0.14 -0.04 2.56 2.21 3dkbB1 MET 1308 HE3 -0.18 -0.02 -0.01 -0.04 2.10 1.85 3dkbB1 VAL 1309 H -0.05 0.34 -0.05 -0.55 8.24 7.93 3dkbB1 VAL 1309 HA -0.05 0.15 0.52 -0.75 4.13 4.00 3dkbB1 VAL 1309 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 3dkbB1 VAL 1309 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 3dkbB1 VAL 1309 HG23 -0.02 0.04 -0.30 -0.04 0.95 0.62 3dkbB1 ILE 1310 H -0.04 0.58 0.42 -0.55 8.25 8.66 3dkbB1 ILE 1310 HA -0.02 0.14 0.80 -0.75 4.18 4.34 3dkbB1 ILE 1310 HB -0.02 -0.02 0.08 -0.04 1.89 1.88 3dkbB1 ILE 1310 HG12 -0.04 0.16 -0.06 -0.04 1.49 1.51 3dkbB1 ILE 1310 HG13 -0.03 -0.08 -0.51 -0.04 1.21 0.54 3dkbB1 ILE 1310 HG23 -0.04 0.05 -0.21 -0.04 0.93 0.68 3dkbB1 ILE 1310 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 3dkbB1 GLU 1311 H -0.01 0.17 0.15 -0.55 8.60 8.36 3dkbB1 GLU 1311 HA -0.01 0.35 0.91 -0.75 4.29 4.79 3dkbB1 GLU 1311 HB2 0.00 -0.01 0.06 -0.04 2.09 2.09 3dkbB1 GLU 1311 HB3 0.01 -0.03 -0.09 -0.04 1.99 1.85 3dkbB1 GLU 1311 HG2 -0.00 -0.05 -0.21 -0.04 2.34 2.03 3dkbB1 GLU 1311 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 3dkbB1 ILE 1312 H -0.01 0.64 0.28 -0.55 8.25 8.61 3dkbB1 ILE 1312 HA -0.01 0.26 0.93 -0.75 4.18 4.60 3dkbB1 ILE 1312 HB -0.05 -0.06 -0.06 -0.04 1.89 1.67 3dkbB1 ILE 1312 HG12 -0.03 0.10 -0.26 -0.04 1.49 1.26 3dkbB1 ILE 1312 HG13 -0.04 -0.07 -0.75 -0.04 1.21 0.32 3dkbB1 ILE 1312 HG23 -0.04 -0.00 -0.29 -0.04 0.93 0.55 3dkbB1 ILE 1312 HD13 -0.07 -0.00 -0.28 -0.04 0.88 0.49 3dkbB1 PRO 1313 HA 0.04 0.17 0.53 -0.51 4.44 4.67 3dkbB1 PRO 1313 HB2 0.01 -0.00 0.14 -0.04 2.28 2.39 3dkbB1 PRO 1313 HB3 0.03 0.02 -0.03 -0.04 2.02 2.01 3dkbB1 PRO 1313 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 3dkbB1 PRO 1313 HG3 0.02 0.01 -0.07 -0.04 2.03 1.95 3dkbB1 PRO 1313 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 3dkbB1 PRO 1313 HD3 0.00 0.23 0.09 -0.04 3.65 3.93 3dkbB1 VAL 1314 H 0.05 0.63 0.41 -0.55 8.24 8.77 3dkbB1 VAL 1314 HA 0.00 0.07 0.76 -0.75 4.13 4.20 3dkbB1 VAL 1314 HB 0.05 0.04 0.07 -0.04 2.12 2.23 3dkbB1 VAL 1314 HG13 0.18 0.05 -0.05 -0.04 0.97 1.11 3dkbB1 VAL 1314 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.74 3dkbB1 GLN 1315 H -0.02 0.04 0.16 -0.55 8.47 8.11 3dkbB1 GLN 1315 HA -0.08 0.03 0.45 -0.75 4.36 4.01 3dkbB1 GLN 1315 HB2 -0.06 -0.02 0.16 -0.04 2.15 2.20 3dkbB1 GLN 1315 HB3 -0.11 0.03 0.16 -0.04 2.02 2.06 3dkbB1 GLN 1315 HG2 -0.19 0.03 -0.13 -0.04 2.40 2.07 3dkbB1 GLN 1315 HG3 -0.08 -0.04 0.04 -0.04 2.39 2.27 3dkbB1 GLN 1315 HE21 -0.11 0.04 0.01 -0.04 6.97 6.87 3dkbB1 GLN 1315 HE22 -0.19 -0.17 -0.03 -0.04 7.69 7.26 3dkbB1 GLY 1316 H -0.16 0.51 0.32 -0.55 8.43 8.55 3dkbB1 GLY 1316 HA2 -1.37 0.06 0.28 -0.51 4.01 2.47 3dkbB1 GLY 1316 HA3 -0.15 -0.05 0.09 -0.51 4.01 3.38 3dkbB1 TRP 1317 H -0.06 0.13 -0.04 -0.55 7.97 7.45 3dkbB1 TRP 1317 HA -0.25 0.30 1.00 -0.75 4.62 4.92 3dkbB1 TRP 1317 HB2 -0.12 -0.02 0.08 -0.04 3.23 3.14 3dkbB1 TRP 1317 HB3 -0.19 0.01 0.20 -0.04 3.23 3.20 3dkbB1 TRP 1317 HD1 -0.13 -0.02 -0.04 -0.04 7.22 6.99 3dkbB1 TRP 1317 HE1 -0.18 0.02 0.01 -0.04 10.20 10.01 3dkbB1 TRP 1317 HE3 -0.03 -0.13 -0.16 -0.04 7.59 7.23 3dkbB1 TRP 1317 HZ2 -0.37 0.25 -0.17 -0.04 7.44 7.10 3dkbB1 TRP 1317 HZ3 -1.49 -0.12 -0.34 -0.04 7.13 5.14 3dkbB1 TRP 1317 HH2 -1.04 0.07 -0.39 -0.04 7.19 5.78 3dkbB1 ASP 1318 H -0.28 0.30 -0.32 -0.55 8.40 7.54 3dkbB1 ASP 1318 HA -0.09 -0.02 0.27 -0.75 4.63 4.03 3dkbB1 ASP 1318 HB2 -0.04 0.01 -0.15 -0.04 2.71 2.49 3dkbB1 ASP 1318 HB3 0.04 0.11 0.19 -0.04 2.70 3.00 3dkbB1 HIS 1319 H -0.11 -0.01 -0.23 -0.55 8.41 7.51 3dkbB1 HIS 1319 HA 0.03 0.08 0.30 -0.75 4.63 4.29 3dkbB1 HIS 1319 HB2 0.05 -0.03 0.14 -0.04 3.26 3.38 3dkbB1 HIS 1319 HB3 0.05 0.28 0.26 -0.04 3.20 3.74 3dkbB1 HIS 1319 HD2 0.09 0.09 -0.05 -0.04 6.97 7.06 3dkbB1 HIS 1319 HE1 0.16 -0.02 -0.01 -0.04 7.75 7.84 3dkbB1 GLY 1320 H 0.06 0.16 0.05 -0.55 8.43 8.15 3dkbB1 GLY 1320 HA2 0.05 0.04 0.32 -0.51 4.01 3.90 3dkbB1 GLY 1320 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 3dkbB1 THR 1321 H 0.19 -0.05 -0.99 -0.55 8.28 6.88 3dkbB1 THR 1321 HA 0.15 0.15 0.63 -0.75 4.39 4.57 3dkbB1 THR 1321 HB 0.39 0.14 0.09 -0.04 4.32 4.90 3dkbB1 THR 1321 HG23 0.17 -0.05 -0.09 -0.04 1.22 1.21 3dkbB1 THR 1322 H 0.18 0.28 0.16 -0.55 8.28 8.34 3dkbB1 THR 1322 HA -0.00 0.12 0.84 -0.75 4.39 4.59 3dkbB1 THR 1322 HB 0.04 0.16 -0.14 -0.04 4.32 4.33 3dkbB1 THR 1322 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.88 3dkbB1 HIS 1323 H 0.01 0.46 0.04 -0.55 8.41 8.38 3dkbB1 HIS 1323 HA 0.12 0.14 0.85 -0.75 4.63 4.99 3dkbB1 HIS 1323 HB2 0.33 0.02 -0.14 -0.04 3.26 3.44 3dkbB1 HIS 1323 HB3 0.24 0.02 -0.00 -0.04 3.20 3.42 3dkbB1 HIS 1323 HD2 0.44 0.02 -0.12 -0.04 6.97 7.26 3dkbB1 HIS 1323 HE1 0.15 -0.13 -0.08 -0.04 7.75 7.65 3dkbB1 LEU 1324 H 0.17 0.17 0.13 -0.55 8.37 8.29 3dkbB1 LEU 1324 HA 0.07 0.18 0.67 -0.75 4.35 4.51 3dkbB1 LEU 1324 HB2 0.08 -0.01 0.05 -0.04 1.64 1.71 3dkbB1 LEU 1324 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 3dkbB1 LEU 1324 HG 0.03 -0.00 -0.20 -0.04 1.64 1.42 3dkbB1 LEU 1324 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 3dkbB1 LEU 1324 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3dkbB1 ILE 1325 H 0.02 0.60 0.26 -0.55 8.25 8.58 3dkbB1 ILE 1325 HA 0.02 0.23 1.05 -0.75 4.18 4.73 3dkbB1 ILE 1325 HB -0.10 -0.00 0.02 -0.04 1.89 1.77 3dkbB1 ILE 1325 HG12 -0.05 0.10 0.05 -0.04 1.49 1.55 3dkbB1 ILE 1325 HG13 -0.06 -0.04 -0.14 -0.04 1.21 0.94 3dkbB1 ILE 1325 HG23 -0.26 -0.00 -0.22 -0.04 0.93 0.40 3dkbB1 ILE 1325 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 3dkbB1 ASN 1326 H -0.02 0.12 0.12 -0.55 8.53 8.21 3dkbB1 ASN 1326 HA -0.02 0.30 0.69 -0.75 4.76 4.98 3dkbB1 ASN 1326 HB2 -0.01 -0.05 0.12 -0.04 2.88 2.90 3dkbB1 ASN 1326 HB3 -0.02 0.03 -0.09 -0.04 2.79 2.67 3dkbB1 ASN 1326 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3dkbB1 ASN 1326 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3dkbB1 ALA 1327 H -0.03 0.70 0.36 -0.55 8.40 8.88 3dkbB1 ALA 1327 HA -0.05 0.10 0.75 -0.75 4.34 4.39 3dkbB1 ALA 1327 HB3 -0.07 -0.01 -0.33 -0.04 1.41 0.96 3dkbB1 ALA 1328 H -0.04 0.51 0.13 -0.55 8.40 8.46 3dkbB1 ALA 1328 HA -0.06 0.18 0.65 -0.75 4.34 4.35 3dkbB1 ALA 1328 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 3dkbB1 LYS 1329 H -0.11 0.49 0.25 -0.55 8.42 8.51 3dkbB1 LYS 1329 HA -0.03 0.15 0.65 -0.75 4.32 4.33 3dkbB1 LYS 1329 HB2 -0.18 0.01 0.23 -0.04 1.87 1.88 3dkbB1 LYS 1329 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.73 3dkbB1 LYS 1329 HG2 -0.06 0.05 0.05 -0.04 1.46 1.45 3dkbB1 LYS 1329 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.34 3dkbB1 LYS 1329 HD2 -0.03 0.09 0.05 -0.04 1.69 1.76 3dkbB1 LYS 1329 HD3 -0.02 -0.10 -0.03 -0.04 1.68 1.48 3dkbB1 LYS 1329 HE2 0.02 -0.08 0.03 -0.04 2.99 2.91 3dkbB1 LYS 1329 HE3 0.04 0.11 0.11 -0.04 2.99 3.21 3dkbB1 LEU 1330 H 0.03 0.46 -0.09 -0.55 8.37 8.23 3dkbB1 LEU 1330 HA 0.13 0.13 0.77 -0.75 4.35 4.62 3dkbB1 LEU 1330 HB2 0.04 -0.12 -0.07 -0.04 1.64 1.45 3dkbB1 LEU 1330 HB3 0.09 0.08 -0.03 -0.04 1.64 1.74 3dkbB1 LEU 1330 HG 0.00 -0.07 -0.30 -0.04 1.64 1.22 3dkbB1 LEU 1330 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 3dkbB1 LEU 1330 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 3dkbB1 ASP 1331 H 0.23 0.15 0.11 -0.55 8.40 8.34 3dkbB1 ASP 1331 HA -0.17 0.03 0.35 -0.75 4.63 4.09 3dkbB1 ASP 1331 HB2 -0.15 0.02 0.07 -0.04 2.71 2.62 3dkbB1 ASP 1331 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 3dkbB1 GLU 1332 H -0.12 0.13 0.13 -0.55 8.60 8.19 3dkbB1 GLU 1332 HA -0.03 0.16 0.81 -0.75 4.29 4.48 3dkbB1 GLU 1332 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.09 3dkbB1 GLU 1332 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3dkbB1 GLU 1332 HG2 -0.05 -0.03 0.07 -0.04 2.34 2.28 3dkbB1 GLU 1332 HG3 -0.04 0.05 -0.11 -0.04 2.34 2.20 3dkbB1 ALA 1333 H -0.03 0.10 0.01 -0.55 8.40 7.93 3dkbB1 ALA 1333 HA -0.02 0.23 0.24 -0.75 4.34 4.03 3dkbB1 ALA 1333 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.42 3dkbB1 ASN 1334 H 0.05 0.45 0.41 -0.55 8.53 8.89 3dkbB1 ASN 1334 HA 0.04 0.16 0.90 -0.75 4.76 5.11 3dkbB1 ASN 1334 HB2 0.07 -0.07 0.22 -0.04 2.88 3.06 3dkbB1 ASN 1334 HB3 0.01 0.09 -0.00 -0.04 2.79 2.85 3dkbB1 ASN 1334 HD21 0.05 0.14 0.06 -0.04 7.03 7.23 3dkbB1 ASN 1334 HD22 -0.02 -0.04 0.06 -0.04 7.74 7.69 3dkbB1 LEU 1335 H 0.03 0.07 0.12 -0.55 8.37 8.05 3dkbB1 LEU 1335 HA -0.16 0.18 0.62 -0.75 4.35 4.23 3dkbB1 LEU 1335 HB2 -0.04 -0.16 0.10 -0.04 1.64 1.49 3dkbB1 LEU 1335 HB3 -0.15 0.09 -0.15 -0.04 1.64 1.38 3dkbB1 LEU 1335 HG -0.00 0.00 -0.02 -0.04 1.64 1.57 3dkbB1 LEU 1335 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 3dkbB1 LEU 1335 HD23 -0.49 0.08 0.06 -0.04 0.89 0.50 3dkbB1 PRO 1336 HA 0.01 0.07 0.42 -0.51 4.44 4.43 3dkbB1 PRO 1336 HB2 -0.03 -0.10 -0.00 -0.04 2.28 2.11 3dkbB1 PRO 1336 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 3dkbB1 PRO 1336 HG2 0.10 0.04 0.08 -0.04 2.03 2.20 3dkbB1 PRO 1336 HG3 0.13 0.14 0.10 -0.04 2.03 2.36 3dkbB1 PRO 1336 HD2 -0.33 0.04 0.17 -0.04 3.68 3.52 3dkbB1 PRO 1336 HD3 -0.01 0.32 0.33 -0.04 3.65 4.25 3dkbB1 LYS 1337 H -0.00 0.18 0.17 -0.55 8.42 8.21 3dkbB1 LYS 1337 HA -0.01 0.07 0.42 -0.75 4.32 4.05 3dkbB1 LYS 1337 HB2 -0.00 0.05 0.18 -0.04 1.87 2.07 3dkbB1 LYS 1337 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 3dkbB1 LYS 1337 HG2 0.00 0.02 0.00 -0.04 1.46 1.44 3dkbB1 LYS 1337 HG3 0.00 0.00 -0.09 -0.04 1.46 1.33 3dkbB1 LYS 1337 HD2 0.00 -0.02 0.09 -0.04 1.69 1.73 3dkbB1 LYS 1337 HD3 0.00 0.04 0.05 -0.04 1.68 1.72 3dkbB1 LYS 1337 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3dkbB1 LYS 1337 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3dkbB1 GLU 1338 H -0.01 0.10 -0.20 -0.55 8.60 7.94 3dkbB1 GLU 1338 HA -0.01 0.05 0.31 -0.75 4.29 3.88 3dkbB1 GLU 1338 HB2 -0.02 0.01 0.10 -0.04 2.09 2.15 3dkbB1 GLU 1338 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 3dkbB1 GLU 1338 HG2 -0.04 0.09 -0.45 -0.04 2.34 1.90 3dkbB1 GLU 1338 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.21 3dkbB1 ILE 1339 H -0.05 0.61 -0.65 -0.55 8.25 7.61 3dkbB1 ILE 1339 HA -0.04 0.13 0.77 -0.75 4.18 4.28 3dkbB1 ILE 1339 HB -0.15 -0.01 0.19 -0.04 1.89 1.88 3dkbB1 ILE 1339 HG12 -0.13 -0.13 -0.08 -0.04 1.49 1.11 3dkbB1 ILE 1339 HG13 -0.21 0.10 -0.11 -0.04 1.21 0.95 3dkbB1 ILE 1339 HG23 -0.09 -0.03 -0.20 -0.04 0.93 0.57 3dkbB1 ILE 1339 HD13 -0.44 0.01 0.03 -0.04 0.88 0.43 3dkbB1 ASN 1340 H -0.02 0.58 -0.05 -0.55 8.53 8.50 3dkbB1 ASN 1340 HA -0.01 0.14 0.78 -0.75 4.76 4.91 3dkbB1 ASN 1340 HB2 -0.02 0.22 -0.26 -0.04 2.88 2.77 3dkbB1 ASN 1340 HB3 0.01 -0.07 0.23 -0.04 2.79 2.92 3dkbB1 ASN 1340 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 3dkbB1 ASN 1340 HD22 -0.01 0.38 -0.09 -0.04 7.74 7.98 3dkbB1 LEU 1341 H 0.05 0.37 0.12 -0.55 8.37 8.36 3dkbB1 LEU 1341 HA 0.07 0.09 0.52 -0.75 4.35 4.28 3dkbB1 LEU 1341 HB2 0.10 0.07 0.01 -0.04 1.64 1.79 3dkbB1 LEU 1341 HB3 0.14 0.08 -0.12 -0.04 1.64 1.70 3dkbB1 LEU 1341 HG 0.06 0.06 -0.21 -0.04 1.64 1.51 3dkbB1 LEU 1341 HD13 0.15 -0.00 -0.14 -0.04 0.93 0.89 3dkbB1 LEU 1341 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 3dkbB1 VAL 1342 H 0.08 0.17 -0.08 -0.55 8.24 7.86 3dkbB1 VAL 1342 HA 0.22 0.07 0.45 -0.75 4.13 4.12 3dkbB1 VAL 1342 HB 0.08 -0.01 0.09 -0.04 2.12 2.24 3dkbB1 VAL 1342 HG13 0.26 0.04 -0.12 -0.04 0.97 1.11 3dkbB1 VAL 1342 HG23 0.08 0.05 0.01 -0.04 0.95 1.04 3dkbB1 ASP 1343 H 0.07 0.16 -0.30 -0.55 8.40 7.79 3dkbB1 ASP 1343 HA 0.07 0.07 0.39 -0.75 4.63 4.41 3dkbB1 ASP 1343 HB2 0.04 0.18 0.11 -0.04 2.71 2.99 3dkbB1 ASP 1343 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 3dkbB1 ASP 1344 H 0.07 0.25 -0.16 -0.55 8.40 8.01 3dkbB1 ASP 1344 HA 0.03 0.05 0.40 -0.75 4.63 4.36 3dkbB1 ASP 1344 HB2 0.07 0.08 0.08 -0.04 2.71 2.89 3dkbB1 ASP 1344 HB3 0.01 0.08 -0.11 -0.04 2.70 2.65 3dkbB1 TYR 1345 H 0.20 0.55 -0.13 -0.55 8.29 8.35 3dkbB1 TYR 1345 HA -0.01 0.03 0.47 -0.75 4.56 4.29 3dkbB1 TYR 1345 HB2 0.09 0.13 0.20 -0.04 3.06 3.45 3dkbB1 TYR 1345 HB3 0.12 0.06 0.09 -0.04 2.98 3.21 3dkbB1 TYR 1345 HD2 0.00 -0.03 -0.15 -0.04 7.15 6.94 3dkbB1 TYR 1345 HE2 0.05 0.03 -0.21 -0.04 6.85 6.69 3dkbB1 PHE 1346 H 0.12 0.50 -0.28 -0.55 8.34 8.12 3dkbB1 PHE 1346 HA -0.51 -0.01 0.45 -0.75 4.62 3.79 3dkbB1 PHE 1346 HB2 -0.53 0.05 0.14 -0.04 3.15 2.78 3dkbB1 PHE 1346 HB3 -0.15 0.14 0.16 -0.04 3.06 3.17 3dkbB1 PHE 1346 HD2 -0.56 0.01 -0.09 -0.04 7.28 6.60 3dkbB1 PHE 1346 HE2 0.17 0.05 -0.04 -0.04 7.38 7.52 3dkbB1 PHE 1346 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 3dkbB1 GLU 1347 H 0.05 0.54 -0.12 -0.55 8.60 8.53 3dkbB1 GLU 1347 HA -0.03 -0.01 0.46 -0.75 4.29 3.96 3dkbB1 GLU 1347 HB2 0.00 0.14 0.19 -0.04 2.09 2.38 3dkbB1 GLU 1347 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.97 3dkbB1 GLU 1347 HG2 0.07 -0.05 0.04 -0.04 2.34 2.37 3dkbB1 GLU 1347 HG3 0.13 0.10 0.07 -0.04 2.34 2.59 3dkbB1 LEU 1348 H -0.11 0.41 -0.34 -0.55 8.37 7.79 3dkbB1 LEU 1348 HA -0.06 0.01 0.47 -0.75 4.35 4.02 3dkbB1 LEU 1348 HB2 -0.20 0.09 0.23 -0.04 1.64 1.73 3dkbB1 LEU 1348 HB3 -0.34 0.17 0.26 -0.04 1.64 1.69 3dkbB1 LEU 1348 HG -0.18 -0.01 -0.00 -0.04 1.64 1.41 3dkbB1 LEU 1348 HD13 -0.10 -0.00 0.09 -0.04 0.93 0.88 3dkbB1 LEU 1348 HD23 -0.42 -0.00 0.07 -0.04 0.89 0.50 3dkbB1 VAL 1349 H -0.20 0.51 0.01 -0.55 8.24 8.01 3dkbB1 VAL 1349 HA 0.01 0.02 0.40 -0.75 4.13 3.80 3dkbB1 VAL 1349 HB -0.23 -0.06 0.02 -0.04 2.12 1.81 3dkbB1 VAL 1349 HG13 0.06 0.06 0.03 -0.04 0.97 1.08 3dkbB1 VAL 1349 HG23 -0.50 0.02 0.05 -0.04 0.95 0.48 3dkbB1 GLN 1350 H -0.28 0.55 -0.28 -0.55 8.47 7.91 3dkbB1 GLN 1350 HA 0.01 -0.00 0.42 -0.75 4.36 4.03 3dkbB1 GLN 1350 HB2 -0.47 0.16 0.13 -0.04 2.15 1.92 3dkbB1 GLN 1350 HB3 -0.07 0.12 0.15 -0.04 2.02 2.18 3dkbB1 GLN 1350 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 3dkbB1 GLN 1350 HG3 -0.02 -0.04 0.08 -0.04 2.39 2.37 3dkbB1 GLN 1350 HE21 0.29 -0.01 -0.01 -0.04 6.97 7.20 3dkbB1 GLN 1350 HE22 0.11 -0.01 0.01 -0.04 7.69 7.76 3dkbB1 HIS 1351 H 0.09 0.49 -0.23 -0.55 8.41 8.21 3dkbB1 HIS 1351 HA 0.01 0.02 0.56 -0.75 4.63 4.46 3dkbB1 HIS 1351 HB2 -0.02 -0.01 0.14 -0.04 3.26 3.34 3dkbB1 HIS 1351 HB3 -0.03 0.22 0.29 -0.04 3.20 3.64 3dkbB1 HIS 1351 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 3dkbB1 HIS 1351 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 3dkbB1 GLU 1352 H 0.11 0.71 0.12 -0.55 8.60 8.99 3dkbB1 GLU 1352 HA -0.11 0.03 0.35 -0.75 4.29 3.80 3dkbB1 GLU 1352 HB2 0.26 0.03 -0.02 -0.04 2.09 2.33 3dkbB1 GLU 1352 HB3 0.19 -0.04 0.03 -0.04 1.99 2.13 3dkbB1 GLU 1352 HG2 0.12 0.32 0.11 -0.04 2.34 2.84 3dkbB1 GLU 1352 HG3 0.04 -0.00 -0.06 -0.04 2.34 2.28 3dkbB1 TYR 1353 H 0.09 0.25 -0.87 -0.55 8.29 7.20 3dkbB1 TYR 1353 HA -0.47 0.06 0.62 -0.75 4.56 4.01 3dkbB1 TYR 1353 HB2 -0.41 0.29 0.12 -0.04 3.06 3.02 3dkbB1 TYR 1353 HB3 -0.09 0.15 0.12 -0.04 2.98 3.12 3dkbB1 TYR 1353 HD2 -1.52 0.06 0.00 -0.04 7.15 5.65 3dkbB1 TYR 1353 HE2 -0.25 0.01 0.04 -0.04 6.85 6.61 3dkbB1 LYS 1354 H -0.02 0.47 0.08 -0.55 8.42 8.40 3dkbB1 LYS 1354 HA -0.15 0.02 0.51 -0.75 4.32 3.95 3dkbB1 LYS 1354 HB2 -0.02 0.11 0.24 -0.04 1.87 2.16 3dkbB1 LYS 1354 HB3 -0.07 0.09 0.16 -0.04 1.79 1.93 3dkbB1 LYS 1354 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 3dkbB1 LYS 1354 HG3 -0.05 -0.02 0.12 -0.04 1.46 1.47 3dkbB1 LYS 1354 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 3dkbB1 LYS 1354 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 3dkbB1 LYS 1354 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 3dkbB1 LYS 1354 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3dkbB1 LYS 1355 H -0.13 0.52 -0.35 -0.55 8.42 7.90 3dkbB1 LYS 1355 HA -0.08 0.04 0.47 -0.75 4.32 3.99 3dkbB1 LYS 1355 HB2 -0.18 0.08 0.06 -0.04 1.87 1.79 3dkbB1 LYS 1355 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.74 3dkbB1 LYS 1355 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 3dkbB1 LYS 1355 HG3 -0.27 0.01 -0.01 -0.04 1.46 1.14 3dkbB1 LYS 1355 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.54 3dkbB1 LYS 1355 HD3 -0.53 0.00 -0.08 -0.04 1.68 1.03 3dkbB1 LYS 1355 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 3dkbB1 LYS 1355 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3dkbB1 TRP 1356 H -0.01 0.40 -0.72 -0.55 7.97 7.09 3dkbB1 TRP 1356 HA -0.05 0.12 0.85 -0.75 4.62 4.78 3dkbB1 TRP 1356 HB2 0.15 0.15 0.13 -0.04 3.23 3.62 3dkbB1 TRP 1356 HB3 -0.38 0.07 0.27 -0.04 3.23 3.15 3dkbB1 TRP 1356 HD1 -0.25 0.03 -0.20 -0.04 7.22 6.76 3dkbB1 TRP 1356 HE1 0.17 -0.08 -0.03 -0.04 10.20 10.21 3dkbB1 TRP 1356 HE3 0.18 0.07 0.01 -0.04 7.59 7.81 3dkbB1 TRP 1356 HZ2 0.12 -0.07 -0.08 -0.04 7.44 7.38 3dkbB1 TRP 1356 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.14 3dkbB1 TRP 1356 HH2 0.06 0.01 -0.04 -0.04 7.19 7.18 3dkbB1 GLN 1357 H -0.19 0.41 0.02 -0.55 8.47 8.17 3dkbB1 GLN 1357 HA -0.16 0.08 0.62 -0.75 4.36 4.14 3dkbB1 GLN 1357 HB2 -0.21 0.08 0.23 -0.04 2.15 2.21 3dkbB1 GLN 1357 HB3 -0.14 0.00 0.03 -0.04 2.02 1.87 3dkbB1 GLN 1357 HG2 -0.18 -0.03 0.04 -0.04 2.40 2.18 3dkbB1 GLN 1357 HG3 -0.73 0.04 0.03 -0.04 2.39 1.69 3dkbB1 GLN 1357 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 3dkbB1 GLN 1357 HE22 -0.04 -0.07 0.02 -0.04 7.69 7.56 3dkbB1 GLU 1358 H -0.12 0.47 0.03 -0.55 8.60 8.43 3dkbB1 GLU 1358 HA -0.09 0.07 0.39 -0.75 4.29 3.91 3dkbB1 GLU 1358 HB2 -0.08 0.01 0.03 -0.04 2.09 2.01 3dkbB1 GLU 1358 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.92 3dkbB1 GLU 1358 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.23 3dkbB1 GLU 1358 HG3 -0.09 0.40 0.24 -0.04 2.34 2.85 3dkbB1 ASN 1359 H -0.15 0.06 -0.76 -0.55 8.53 7.12 3dkbB1 ASN 1359 HA -0.13 0.09 0.48 -0.75 4.76 4.45 3dkbB1 ASN 1359 HB2 -0.21 0.07 0.14 -0.04 2.88 2.84 3dkbB1 ASN 1359 HB3 -0.26 -0.07 -0.04 -0.04 2.79 2.38 3dkbB1 ASN 1359 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.93 3dkbB1 ASN 1359 HD22 -0.08 -0.06 0.03 -0.04 7.74 7.59 3dkbB1 SER 1360 H -0.36 0.45 -0.25 -0.55 8.46 7.76 3dkbB1 SER 1360 HA -0.33 -0.02 0.42 -0.75 4.49 3.81 3dkbB1 SER 1360 HB2 -0.23 -0.08 0.22 -0.04 3.95 3.82 3dkbB1 SER 1360 HB3 -0.67 0.00 0.18 -0.04 3.93 3.40 3dkbB1 GLU 1361 H -0.15 0.30 -1.40 -0.55 8.60 6.81 3dkbB1 GLU 1361 HA -0.08 0.09 0.58 -0.75 4.29 4.12 3dkbB1 GLU 1361 HB2 -0.08 0.14 0.03 -0.04 2.09 2.14 3dkbB1 GLU 1361 HB3 -0.06 -0.08 0.15 -0.04 1.99 1.96 3dkbB1 GLU 1361 HG2 -0.07 -0.07 -0.02 -0.04 2.34 2.15 3dkbB1 GLU 1361 HG3 -0.10 0.11 -0.12 -0.04 2.34 2.20 3dkbB1 GLN 1362 H -0.13 0.08 -0.52 -0.55 8.47 7.35 3dkbB1 GLN 1362 HA -0.06 0.18 0.61 -0.75 4.36 4.33 3dkbB1 GLN 1362 HB2 -0.10 -0.02 0.05 -0.04 2.15 2.04 3dkbB1 GLN 1362 HB3 -0.07 -0.03 0.05 -0.04 2.02 1.93 3dkbB1 GLN 1362 HG2 -0.13 0.44 0.16 -0.04 2.40 2.83 3dkbB1 GLN 1362 HG3 -0.11 -0.06 0.04 -0.04 2.39 2.22 3dkbB1 GLN 1362 HE21 -0.06 -0.04 -0.08 -0.04 6.97 6.76 3dkbB1 GLN 1362 HE22 -0.09 -0.00 -0.15 -0.04 7.69 7.40