============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 27 0.840 36.091 130.904 89.015 -99.200 -91.000 HIS 91 0.900 48.491 125.409 85.815 -99.200 -91.000 TYR 101 0.840 54.103 112.717 86.686 -99.200 -91.000 PHE 102 1.000 56.403 119.518 80.625 -99.200 -91.000 TYR 134 0.840 52.675 134.118 104.881 -99.200 -91.000 PHE 175 1.000 44.593 120.605 93.218 -99.200 -91.000 TRP 179 1.040 50.828 106.702 96.316 -99.200 -91.000 TRP6 179 1.020 50.205 104.489 96.885 -99.200 -91.000 TYR 191 0.840 55.653 122.695 111.603 -99.200 -91.000 TRP 192 1.040 59.658 119.276 104.872 -99.200 -91.000 TRP6 192 1.020 59.089 118.906 102.606 -99.200 -91.000 PHE 193 1.000 54.305 115.586 109.998 -99.200 -91.000 HIS 200 0.900 62.808 114.429 93.136 -99.200 -91.000 PHE 206 1.000 62.242 111.110 80.768 -99.200 -91.000 TYR 221 0.840 35.820 107.560 81.735 -99.200 -91.000 TYR 223 0.840 31.784 104.473 77.782 -99.200 -91.000 TYR 231 0.840 39.804 102.834 73.415 -99.200 -91.000 HIS 244 0.900 41.537 100.836 78.479 -99.200 -91.000 HIS 275 0.900 36.250 104.273 85.272 -99.200 -91.000 PHE 281 1.000 50.204 98.483 92.208 -99.200 -91.000 TRP 295 1.040 48.419 96.434 74.244 -99.200 -91.000 TRP6 295 1.020 46.289 95.576 74.812 -99.200 -91.000 HIS 299 0.900 53.474 101.597 89.973 -99.200 -91.000 PHE 327 1.000 53.636 105.397 81.963 -99.200 -91.000 TRP 328 1.040 56.222 99.024 86.645 -99.200 -91.000 TRP6 328 1.020 57.042 97.067 85.606 -99.200 -91.000 TYR 330 0.840 61.536 108.945 85.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djoA1 LYS 1008 HA -0.00 -0.07 0.18 -0.75 4.32 3.68 1djoA1 LYS 1008 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 1djoA1 LYS 1008 HB3 -0.00 -0.10 0.16 -0.04 1.79 1.81 1djoA1 LYS 1008 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1djoA1 LYS 1008 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 1djoA1 LYS 1008 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1djoA1 LYS 1008 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 1djoA1 LYS 1008 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1djoA1 LYS 1008 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1djoA1 LEU 1009 H -0.00 0.01 0.09 -0.55 8.37 7.93 1djoA1 LEU 1009 HA -0.01 0.12 0.61 -0.75 4.35 4.32 1djoA1 LEU 1009 HB2 -0.00 -0.07 0.08 -0.04 1.64 1.60 1djoA1 LEU 1009 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.70 1djoA1 LEU 1009 HG 0.00 -0.11 -0.00 -0.04 1.64 1.49 1djoA1 LEU 1009 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 1djoA1 LEU 1009 HD23 -0.00 0.05 -0.13 -0.04 0.89 0.77 1djoA1 ALA 1010 H -0.01 0.18 0.25 -0.55 8.40 8.28 1djoA1 ALA 1010 HA -0.00 0.11 0.52 -0.75 4.34 4.21 1djoA1 ALA 1010 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1djoA1 ASN 1011 H -0.00 0.15 0.16 -0.55 8.53 8.29 1djoA1 ASN 1011 HA -0.00 0.23 0.91 -0.75 4.76 5.14 1djoA1 ASN 1011 HB2 -0.00 -0.12 0.07 -0.04 2.88 2.79 1djoA1 ASN 1011 HB3 0.00 0.10 0.09 -0.04 2.79 2.94 1djoA1 ASN 1011 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 1djoA1 ASN 1011 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 1djoA1 VAL 1012 H -0.00 0.67 0.24 -0.55 8.24 8.60 1djoA1 VAL 1012 HA 0.00 0.32 1.16 -0.75 4.13 4.85 1djoA1 VAL 1012 HB -0.01 -0.05 -0.12 -0.04 2.12 1.90 1djoA1 VAL 1012 HG13 -0.01 -0.01 -0.40 -0.04 0.97 0.51 1djoA1 VAL 1012 HG23 -0.01 0.02 -0.43 -0.04 0.95 0.49 1djoA1 VAL 1013 H 0.01 0.52 0.34 -0.55 8.24 8.55 1djoA1 VAL 1013 HA 0.01 0.18 1.05 -0.75 4.13 4.61 1djoA1 VAL 1013 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1djoA1 VAL 1013 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1djoA1 VAL 1013 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 1djoA1 ILE 1014 H 0.01 0.54 0.31 -0.55 8.25 8.55 1djoA1 ILE 1014 HA 0.01 0.33 1.03 -0.75 4.18 4.81 1djoA1 ILE 1014 HB 0.01 -0.07 0.10 -0.04 1.89 1.88 1djoA1 ILE 1014 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1djoA1 ILE 1014 HG13 0.00 0.06 -0.28 -0.04 1.21 0.95 1djoA1 ILE 1014 HG23 0.01 -0.04 -0.26 -0.04 0.93 0.60 1djoA1 ILE 1014 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1djoA1 LEU 1015 H 0.02 0.89 0.42 -0.55 8.37 9.16 1djoA1 LEU 1015 HA 0.02 0.24 0.96 -0.75 4.35 4.82 1djoA1 LEU 1015 HB2 0.03 -0.05 0.23 -0.04 1.64 1.81 1djoA1 LEU 1015 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1djoA1 LEU 1015 HG 0.02 0.08 -0.10 -0.04 1.64 1.61 1djoA1 LEU 1015 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 1djoA1 LEU 1015 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1djoA1 ALA 1016 H 0.01 0.53 0.38 -0.55 8.40 8.77 1djoA1 ALA 1016 HA 0.01 0.03 0.82 -0.75 4.34 4.46 1djoA1 ALA 1016 HB3 0.01 -0.02 0.14 -0.04 1.41 1.49 1djoA1 THR 1017 H -0.00 0.17 0.36 -0.55 8.28 8.26 1djoA1 THR 1017 HA -0.02 0.19 1.02 -0.75 4.39 4.83 1djoA1 THR 1017 HB -0.09 -0.09 0.10 -0.04 4.32 4.20 1djoA1 THR 1017 HG23 0.04 0.05 -0.18 -0.04 1.22 1.09 1djoA1 GLY 1018 H -0.02 0.03 0.20 -0.55 8.43 8.10 1djoA1 GLY 1018 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 1djoA1 GLY 1018 HA3 -0.03 0.28 1.08 -0.51 4.01 4.82 1djoA1 GLY 1019 H -0.01 0.48 0.25 -0.55 8.43 8.61 1djoA1 GLY 1019 HA2 0.03 -0.07 0.47 -0.51 4.01 3.92 1djoA1 GLY 1019 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 1djoA1 THR 1020 H 0.02 0.12 0.25 -0.55 8.28 8.12 1djoA1 THR 1020 HA -0.14 0.11 0.52 -0.75 4.39 4.13 1djoA1 THR 1020 HB -0.12 0.24 0.08 -0.04 4.32 4.48 1djoA1 THR 1020 HG23 -0.82 0.06 -0.42 -0.04 1.22 0.01 1djoA1 ILE 1021 H -0.03 0.01 -0.02 -0.55 8.25 7.67 1djoA1 ILE 1021 HA -0.06 0.12 0.36 -0.75 4.18 3.84 1djoA1 ILE 1021 HB -0.01 -0.15 0.03 -0.04 1.89 1.71 1djoA1 ILE 1021 HG12 -0.01 0.06 -0.09 -0.04 1.49 1.40 1djoA1 ILE 1021 HG13 -0.02 -0.08 0.01 -0.04 1.21 1.09 1djoA1 ILE 1021 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 1djoA1 ILE 1021 HD13 -0.00 0.05 -0.15 -0.04 0.88 0.73 1djoA1 ALA 1022 H -0.03 0.05 -0.83 -0.55 8.40 7.04 1djoA1 ALA 1022 HA -0.01 0.25 0.72 -0.75 4.34 4.54 1djoA1 ALA 1022 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1djoA1 GLY 1023 H -0.07 0.64 -0.43 -0.55 8.43 8.02 1djoA1 GLY 1023 HA2 0.03 0.08 0.74 -0.51 4.01 4.35 1djoA1 GLY 1023 HA3 -0.04 -0.04 0.39 -0.51 4.01 3.80 1djoA1 ALA 1024 H 0.10 0.73 0.33 -0.55 8.40 9.02 1djoA1 ALA 1024 HA 0.01 0.00 0.75 -0.75 4.34 4.35 1djoA1 ALA 1024 HB3 0.03 0.05 -0.07 -0.04 1.41 1.38 1djoA1 GLY 1025 H 0.03 0.15 0.11 -0.55 8.43 8.18 1djoA1 GLY 1025 HA2 0.11 0.11 1.00 -0.51 4.01 4.72 1djoA1 GLY 1025 HA3 0.08 0.16 0.34 -0.51 4.01 4.08 1djoA1 ALA 1026 H 0.04 0.17 0.19 -0.55 8.40 8.25 1djoA1 ALA 1026 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1djoA1 ALA 1026 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1djoA1 SER 1027 H 0.02 0.12 -0.12 -0.55 8.46 7.94 1djoA1 SER 1027 HA 0.01 0.26 0.64 -0.75 4.49 4.65 1djoA1 SER 1027 HB2 0.01 -0.01 0.16 -0.04 3.95 4.08 1djoA1 SER 1027 HB3 0.01 0.13 -0.18 -0.04 3.93 3.85 1djoA1 ALA 1028 H 0.01 0.19 0.17 -0.55 8.40 8.22 1djoA1 ALA 1028 HA 0.01 0.58 0.62 -0.75 4.34 4.80 1djoA1 ALA 1028 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1djoA1 ALA 1029 H 0.01 0.03 -0.25 -0.55 8.40 7.64 1djoA1 ALA 1029 HA 0.01 0.15 0.53 -0.75 4.34 4.28 1djoA1 ALA 1029 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1djoA1 ASN 1030 H 0.02 0.38 -0.58 -0.55 8.53 7.80 1djoA1 ASN 1030 HA 0.03 0.02 0.72 -0.75 4.76 4.78 1djoA1 ASN 1030 HB2 0.04 0.14 0.21 -0.04 2.88 3.22 1djoA1 ASN 1030 HB3 0.07 0.25 0.14 -0.04 2.79 3.21 1djoA1 ASN 1030 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1djoA1 ASN 1030 HD22 0.03 -0.07 0.10 -0.04 7.74 7.76 1djoA1 SER 1031 H 0.04 0.16 0.22 -0.55 8.46 8.33 1djoA1 SER 1031 HA 0.03 0.20 0.83 -0.75 4.49 4.79 1djoA1 SER 1031 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1djoA1 SER 1031 HB3 0.02 0.08 -0.04 -0.04 3.93 3.94 1djoA1 ALA 1032 H 0.08 -0.11 0.14 -0.55 8.40 7.96 1djoA1 ALA 1032 HA 0.19 0.30 0.99 -0.75 4.34 5.06 1djoA1 ALA 1032 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1djoA1 THR 1033 H 0.07 -0.06 0.08 -0.55 8.28 7.82 1djoA1 THR 1033 HA -0.09 0.18 0.77 -0.75 4.39 4.49 1djoA1 THR 1033 HB 0.02 -0.07 0.21 -0.04 4.32 4.43 1djoA1 THR 1033 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1djoA1 TYR 1034 H -0.50 0.32 0.17 -0.55 8.29 7.74 1djoA1 TYR 1034 HA -0.00 0.08 0.63 -0.75 4.56 4.52 1djoA1 TYR 1034 HB2 0.00 0.02 -0.24 -0.04 3.06 2.80 1djoA1 TYR 1034 HB3 0.00 0.08 -0.50 -0.04 2.98 2.52 1djoA1 TYR 1034 HD2 0.00 -0.03 -0.78 -0.04 7.15 6.31 1djoA1 TYR 1034 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.69 1djoA1 GLN 1035 H 0.24 0.67 0.27 -0.55 8.47 9.10 1djoA1 GLN 1035 HA -0.00 0.11 0.89 -0.75 4.36 4.60 1djoA1 GLN 1035 HB2 0.07 0.05 0.18 -0.04 2.15 2.41 1djoA1 GLN 1035 HB3 0.04 0.09 0.03 -0.04 2.02 2.13 1djoA1 GLN 1035 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 1djoA1 GLN 1035 HG3 -0.02 0.03 -0.06 -0.04 2.39 2.30 1djoA1 GLN 1035 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.80 1djoA1 GLN 1035 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 1djoA1 ALA 1036 H 0.11 0.13 0.08 -0.55 8.40 8.18 1djoA1 ALA 1036 HA 0.17 0.08 0.65 -0.75 4.34 4.48 1djoA1 ALA 1036 HB3 0.20 -0.03 -0.09 -0.04 1.41 1.45 1djoA1 ALA 1037 H 0.04 0.45 -0.04 -0.55 8.40 8.30 1djoA1 ALA 1037 HA 0.01 -0.04 0.23 -0.75 4.34 3.78 1djoA1 ALA 1037 HB3 0.01 0.02 -0.24 -0.04 1.41 1.16 1djoA1 LYS 1038 H 0.02 0.59 0.13 -0.55 8.42 8.60 1djoA1 LYS 1038 HA 0.01 0.22 0.88 -0.75 4.32 4.67 1djoA1 LYS 1038 HB2 0.02 0.01 -0.08 -0.04 1.87 1.78 1djoA1 LYS 1038 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 1djoA1 LYS 1038 HG2 0.05 -0.06 -0.56 -0.04 1.46 0.84 1djoA1 LYS 1038 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.30 1djoA1 LYS 1038 HD2 0.02 0.24 -0.28 -0.04 1.69 1.63 1djoA1 LYS 1038 HD3 0.03 -0.06 -0.19 -0.04 1.68 1.42 1djoA1 LYS 1038 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1djoA1 LYS 1038 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1djoA1 VAL 1039 H 0.00 0.32 0.24 -0.55 8.24 8.25 1djoA1 VAL 1039 HA 0.00 0.18 0.91 -0.75 4.13 4.47 1djoA1 VAL 1039 HB -0.00 -0.11 0.09 -0.04 2.12 2.06 1djoA1 VAL 1039 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.88 1djoA1 VAL 1039 HG23 -0.00 0.05 -0.19 -0.04 0.95 0.76 1djoA1 GLY 1040 H 0.00 0.15 0.15 -0.55 8.43 8.19 1djoA1 GLY 1040 HA2 0.00 0.17 0.55 -0.51 4.01 4.22 1djoA1 GLY 1040 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1djoA1 VAL 1041 H 0.00 0.20 0.13 -0.55 8.24 8.03 1djoA1 VAL 1041 HA 0.00 0.08 0.31 -0.75 4.13 3.78 1djoA1 VAL 1041 HB 0.01 0.01 0.07 -0.04 2.12 2.16 1djoA1 VAL 1041 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1djoA1 VAL 1041 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93 1djoA1 ASP 1042 H 0.00 0.07 -0.28 -0.55 8.40 7.65 1djoA1 ASP 1042 HA 0.01 0.12 0.41 -0.75 4.63 4.41 1djoA1 ASP 1042 HB2 0.00 -0.06 0.04 -0.04 2.71 2.65 1djoA1 ASP 1042 HB3 0.00 0.10 -0.05 -0.04 2.70 2.71 1djoA1 LYS 1043 H 0.00 0.09 -0.21 -0.55 8.42 7.75 1djoA1 LYS 1043 HA 0.00 0.09 0.36 -0.75 4.32 4.02 1djoA1 LYS 1043 HB2 0.00 -0.11 0.13 -0.04 1.87 1.85 1djoA1 LYS 1043 HB3 0.00 0.05 -0.00 -0.04 1.79 1.80 1djoA1 LYS 1043 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1djoA1 LYS 1043 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1djoA1 LYS 1043 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 1djoA1 LYS 1043 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 1djoA1 LYS 1043 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1djoA1 LYS 1043 HE3 -0.00 -0.01 -0.21 -0.04 2.99 2.73 1djoA1 LEU 1044 H 0.00 0.29 -0.31 -0.55 8.37 7.81 1djoA1 LEU 1044 HA 0.00 0.04 0.31 -0.75 4.35 3.95 1djoA1 LEU 1044 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 1djoA1 LEU 1044 HB3 0.01 0.01 -0.11 -0.04 1.64 1.50 1djoA1 LEU 1044 HG 0.00 0.08 -0.20 -0.04 1.64 1.48 1djoA1 LEU 1044 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 1djoA1 LEU 1044 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1djoA1 ILE 1045 H 0.01 0.53 -0.03 -0.55 8.25 8.20 1djoA1 ILE 1045 HA 0.02 0.01 0.28 -0.75 4.18 3.73 1djoA1 ILE 1045 HB 0.01 0.04 0.09 -0.04 1.89 1.98 1djoA1 ILE 1045 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.40 1djoA1 ILE 1045 HG13 0.01 0.13 0.08 -0.04 1.21 1.38 1djoA1 ILE 1045 HG23 0.01 0.01 -0.17 -0.04 0.93 0.75 1djoA1 ILE 1045 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1djoA1 ALA 1046 H 0.01 0.46 -0.38 -0.55 8.40 7.94 1djoA1 ALA 1046 HA 0.01 0.01 0.31 -0.75 4.34 3.92 1djoA1 ALA 1046 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1djoA1 GLY 1047 H 0.01 0.47 -0.20 -0.55 8.43 8.16 1djoA1 GLY 1047 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 1djoA1 GLY 1047 HA3 0.00 -0.04 0.33 -0.51 4.01 3.80 1djoA1 VAL 1048 H 0.02 0.52 -0.75 -0.55 8.24 7.48 1djoA1 VAL 1048 HA 0.01 0.12 0.95 -0.75 4.13 4.46 1djoA1 VAL 1048 HB 0.05 0.07 0.15 -0.04 2.12 2.36 1djoA1 VAL 1048 HG13 0.12 -0.08 -0.03 -0.04 0.97 0.94 1djoA1 VAL 1048 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1djoA1 PRO 1049 HA 0.02 0.12 0.48 -0.51 4.44 4.55 1djoA1 PRO 1049 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 1djoA1 PRO 1049 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1djoA1 PRO 1049 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1djoA1 PRO 1049 HG3 0.01 0.18 0.09 -0.04 2.03 2.27 1djoA1 PRO 1049 HD2 -0.00 0.00 0.14 -0.04 3.68 3.78 1djoA1 PRO 1049 HD3 0.01 0.28 -0.52 -0.04 3.65 3.38 1djoA1 GLU 1050 H 0.02 0.15 -0.15 -0.55 8.60 8.08 1djoA1 GLU 1050 HA 0.06 0.07 0.32 -0.75 4.29 3.99 1djoA1 GLU 1050 HB2 0.01 -0.00 -0.05 -0.04 2.09 2.01 1djoA1 GLU 1050 HB3 0.12 0.03 0.02 -0.04 1.99 2.12 1djoA1 GLU 1050 HG2 -0.15 0.00 0.00 -0.04 2.34 2.16 1djoA1 GLU 1050 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1djoA1 LEU 1051 H 0.11 0.39 -0.68 -0.55 8.37 7.65 1djoA1 LEU 1051 HA 0.09 -0.02 0.35 -0.75 4.35 4.02 1djoA1 LEU 1051 HB2 0.07 0.49 0.18 -0.04 1.64 2.33 1djoA1 LEU 1051 HB3 0.04 0.03 -0.06 -0.04 1.64 1.60 1djoA1 LEU 1051 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1djoA1 LEU 1051 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 1djoA1 LEU 1051 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1djoA1 ALA 1052 H 0.05 0.46 -0.12 -0.55 8.40 8.24 1djoA1 ALA 1052 HA 0.02 0.16 0.39 -0.75 4.34 4.16 1djoA1 ALA 1052 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1djoA1 ASP 1053 H 0.06 0.32 -0.42 -0.55 8.40 7.82 1djoA1 ASP 1053 HA 0.03 0.05 0.45 -0.75 4.63 4.41 1djoA1 ASP 1053 HB2 0.10 0.07 0.06 -0.04 2.71 2.90 1djoA1 ASP 1053 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 1djoA1 LEU 1054 H 0.01 0.29 -0.09 -0.55 8.37 8.03 1djoA1 LEU 1054 HA -0.04 0.04 0.50 -0.75 4.35 4.11 1djoA1 LEU 1054 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 1djoA1 LEU 1054 HB3 -0.13 -0.00 -0.12 -0.04 1.64 1.34 1djoA1 LEU 1054 HG -0.11 -0.00 -0.01 -0.04 1.64 1.47 1djoA1 LEU 1054 HD13 -0.94 -0.06 -0.05 -0.04 0.93 -0.16 1djoA1 LEU 1054 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 1djoA1 ALA 1055 H -0.01 0.47 -0.03 -0.55 8.40 8.28 1djoA1 ALA 1055 HA -0.01 0.01 0.31 -0.75 4.34 3.89 1djoA1 ALA 1055 HB3 -0.02 0.16 -0.05 -0.04 1.41 1.46 1djoA1 ASN 1056 H -0.00 0.54 0.17 -0.55 8.53 8.69 1djoA1 ASN 1056 HA 0.00 0.05 0.70 -0.75 4.76 4.76 1djoA1 ASN 1056 HB2 0.00 0.01 0.18 -0.04 2.88 3.03 1djoA1 ASN 1056 HB3 0.00 -0.03 0.04 -0.04 2.79 2.75 1djoA1 ASN 1056 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 1djoA1 ASN 1056 HD22 -0.00 0.05 -0.10 -0.04 7.74 7.66 1djoA1 VAL 1057 H 0.00 0.17 0.17 -0.55 8.24 8.04 1djoA1 VAL 1057 HA 0.00 0.51 1.18 -0.75 4.13 5.07 1djoA1 VAL 1057 HB 0.00 -0.05 -0.04 -0.04 2.12 1.99 1djoA1 VAL 1057 HG13 -0.01 0.04 -0.33 -0.04 0.97 0.64 1djoA1 VAL 1057 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 1djoA1 ARG 1058 H 0.00 0.47 0.33 -0.55 8.46 8.71 1djoA1 ARG 1058 HA 0.01 0.09 0.81 -0.75 4.34 4.49 1djoA1 ARG 1058 HB2 0.01 0.00 0.05 -0.04 1.90 1.91 1djoA1 ARG 1058 HB3 0.00 0.06 -0.09 -0.04 1.80 1.74 1djoA1 ARG 1058 HG2 0.00 0.09 -0.03 -0.04 1.67 1.69 1djoA1 ARG 1058 HG3 0.01 -0.08 -0.00 -0.04 1.67 1.55 1djoA1 ARG 1058 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1djoA1 ARG 1058 HD3 0.00 0.07 -0.08 -0.04 3.22 3.17 1djoA1 GLY 1059 H 0.01 0.12 0.14 -0.55 8.43 8.15 1djoA1 GLY 1059 HA2 0.01 0.24 0.90 -0.51 4.01 4.66 1djoA1 GLY 1059 HA3 0.01 -0.10 0.27 -0.51 4.01 3.68 1djoA1 GLU 1060 H 0.01 0.43 0.30 -0.55 8.60 8.79 1djoA1 GLU 1060 HA 0.01 0.08 0.70 -0.75 4.29 4.33 1djoA1 GLU 1060 HB2 0.01 0.11 -0.23 -0.04 2.09 1.94 1djoA1 GLU 1060 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 1djoA1 GLU 1060 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 1djoA1 GLU 1060 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1djoA1 GLN 1061 H 0.01 0.20 0.12 -0.55 8.47 8.24 1djoA1 GLN 1061 HA 0.01 0.01 0.79 -0.75 4.36 4.42 1djoA1 GLN 1061 HB2 0.00 -0.16 0.14 -0.04 2.15 2.10 1djoA1 GLN 1061 HB3 0.00 0.10 0.16 -0.04 2.02 2.24 1djoA1 GLN 1061 HG2 0.00 0.02 -0.09 -0.04 2.40 2.28 1djoA1 GLN 1061 HG3 0.00 0.08 -0.28 -0.04 2.39 2.15 1djoA1 GLN 1061 HE21 -0.00 -0.18 -0.11 -0.04 6.97 6.64 1djoA1 GLN 1061 HE22 -0.00 0.51 -0.17 -0.04 7.69 7.99 1djoA1 VAL 1062 H 0.01 0.53 0.40 -0.55 8.24 8.63 1djoA1 VAL 1062 HA 0.01 0.13 0.66 -0.75 4.13 4.17 1djoA1 VAL 1062 HB 0.01 0.05 0.12 -0.04 2.12 2.27 1djoA1 VAL 1062 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 1djoA1 VAL 1062 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1djoA1 MET 1063 H -0.00 0.38 0.25 -0.55 8.47 8.56 1djoA1 MET 1063 HA -0.01 0.12 0.40 -0.75 4.52 4.28 1djoA1 MET 1063 HB2 -0.02 -0.08 0.05 -0.04 2.15 2.07 1djoA1 MET 1063 HB3 -0.01 0.21 -0.09 -0.04 2.03 2.10 1djoA1 MET 1063 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 1djoA1 MET 1063 HG3 -0.04 0.07 -0.08 -0.04 2.56 2.46 1djoA1 MET 1063 HE3 0.01 0.06 -0.08 -0.04 2.10 2.04 1djoA1 GLN 1064 H -0.01 0.21 -0.02 -0.55 8.47 8.10 1djoA1 GLN 1064 HA -0.01 0.08 0.65 -0.75 4.36 4.32 1djoA1 GLN 1064 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1djoA1 GLN 1064 HB3 -0.00 0.12 0.09 -0.04 2.02 2.19 1djoA1 GLN 1064 HG2 -0.00 -0.03 -0.39 -0.04 2.40 1.94 1djoA1 GLN 1064 HG3 -0.00 0.03 -0.17 -0.04 2.39 2.21 1djoA1 GLN 1064 HE21 0.00 0.07 -0.66 -0.04 6.97 6.34 1djoA1 GLN 1064 HE22 0.00 -0.01 -0.41 -0.04 7.69 7.23 1djoA1 ILE 1065 H -0.04 0.62 0.14 -0.55 8.25 8.41 1djoA1 ILE 1065 HA -0.02 0.32 1.05 -0.75 4.18 4.77 1djoA1 ILE 1065 HB -0.03 0.02 0.01 -0.04 1.89 1.85 1djoA1 ILE 1065 HG12 -0.07 0.14 -0.05 -0.04 1.49 1.47 1djoA1 ILE 1065 HG13 -0.09 -0.20 -0.55 -0.04 1.21 0.33 1djoA1 ILE 1065 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1djoA1 ILE 1065 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 1djoA1 ALA 1066 H -0.01 0.31 0.14 -0.55 8.40 8.29 1djoA1 ALA 1066 HA 0.01 -0.06 0.70 -0.75 4.34 4.24 1djoA1 ALA 1066 HB3 0.01 0.05 0.10 -0.04 1.41 1.54 1djoA1 SER 1067 H -0.01 0.02 0.15 -0.55 8.46 8.07 1djoA1 SER 1067 HA -0.06 0.19 0.23 -0.75 4.49 4.09 1djoA1 SER 1067 HB2 0.18 0.12 -0.01 -0.04 3.95 4.21 1djoA1 SER 1067 HB3 -0.10 -0.06 0.10 -0.04 3.93 3.84 1djoA1 GLU 1068 H 0.02 -0.00 -0.40 -0.55 8.60 7.68 1djoA1 GLU 1068 HA 0.03 0.11 0.40 -0.75 4.29 4.08 1djoA1 GLU 1068 HB2 0.00 0.11 0.07 -0.04 2.09 2.23 1djoA1 GLU 1068 HB3 0.02 -0.09 0.06 -0.04 1.99 1.94 1djoA1 GLU 1068 HG2 -0.00 0.10 -0.18 -0.04 2.34 2.22 1djoA1 GLU 1068 HG3 -0.01 0.08 -0.07 -0.04 2.34 2.31 1djoA1 SER 1069 H -0.00 0.37 -0.32 -0.55 8.46 7.96 1djoA1 SER 1069 HA -0.01 0.25 0.78 -0.75 4.49 4.76 1djoA1 SER 1069 HB2 -0.01 -0.01 0.11 -0.04 3.95 3.99 1djoA1 SER 1069 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 1djoA1 ILE 1070 H 0.00 0.30 -0.41 -0.55 8.25 7.60 1djoA1 ILE 1070 HA -0.02 0.03 0.48 -0.75 4.18 3.92 1djoA1 ILE 1070 HB -0.00 -0.08 0.06 -0.04 1.89 1.82 1djoA1 ILE 1070 HG12 -0.02 0.14 -0.06 -0.04 1.49 1.52 1djoA1 ILE 1070 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.13 1djoA1 ILE 1070 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 1djoA1 ILE 1070 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1djoA1 THR 1071 H -0.03 0.05 0.20 -0.55 8.28 7.96 1djoA1 THR 1071 HA -0.03 0.34 0.95 -0.75 4.39 4.90 1djoA1 THR 1071 HB -0.03 -0.03 0.17 -0.04 4.32 4.40 1djoA1 THR 1071 HG23 -0.02 0.07 -0.09 -0.04 1.22 1.15 1djoA1 ASN 1072 H -0.04 0.27 0.17 -0.55 8.53 8.38 1djoA1 ASN 1072 HA -0.13 0.11 0.43 -0.75 4.76 4.41 1djoA1 ASN 1072 HB2 -0.04 0.01 0.14 -0.04 2.88 2.94 1djoA1 ASN 1072 HB3 -0.06 0.06 0.01 -0.04 2.79 2.76 1djoA1 ASN 1072 HD21 -0.04 0.08 -0.03 -0.04 7.03 6.99 1djoA1 ASN 1072 HD22 -0.04 0.09 -0.05 -0.04 7.74 7.70 1djoA1 ASP 1073 H -0.04 0.08 -0.16 -0.55 8.40 7.73 1djoA1 ASP 1073 HA -0.03 0.19 0.51 -0.75 4.63 4.55 1djoA1 ASP 1073 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 1djoA1 ASP 1073 HB3 -0.01 0.08 0.03 -0.04 2.70 2.75 1djoA1 ASP 1074 H -0.04 0.09 -0.31 -0.55 8.40 7.59 1djoA1 ASP 1074 HA -0.01 0.13 0.47 -0.75 4.63 4.46 1djoA1 ASP 1074 HB2 -0.03 0.11 0.16 -0.04 2.71 2.91 1djoA1 ASP 1074 HB3 -0.02 0.02 0.00 -0.04 2.70 2.66 1djoA1 LEU 1075 H -0.10 0.32 -0.21 -0.55 8.37 7.84 1djoA1 LEU 1075 HA -0.08 0.02 0.37 -0.75 4.35 3.90 1djoA1 LEU 1075 HB2 -0.33 0.12 0.15 -0.04 1.64 1.54 1djoA1 LEU 1075 HB3 -0.90 0.06 -0.10 -0.04 1.64 0.65 1djoA1 LEU 1075 HG -0.18 -0.01 -0.06 -0.04 1.64 1.34 1djoA1 LEU 1075 HD13 -0.54 0.01 -0.08 -0.04 0.93 0.27 1djoA1 LEU 1075 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 1djoA1 LEU 1076 H -0.08 0.45 -0.14 -0.55 8.37 8.06 1djoA1 LEU 1076 HA 0.13 0.06 0.35 -0.75 4.35 4.15 1djoA1 LEU 1076 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 1djoA1 LEU 1076 HB3 0.04 0.07 -0.06 -0.04 1.64 1.65 1djoA1 LEU 1076 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 1djoA1 LEU 1076 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1djoA1 LEU 1076 HD23 0.11 0.02 -0.16 -0.04 0.89 0.82 1djoA1 LYS 1077 H 0.01 0.45 -0.30 -0.55 8.42 8.02 1djoA1 LYS 1077 HA 0.03 0.05 0.41 -0.75 4.32 4.05 1djoA1 LYS 1077 HB2 0.01 0.15 0.17 -0.04 1.87 2.15 1djoA1 LYS 1077 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 1djoA1 LYS 1077 HG2 0.01 -0.01 0.06 -0.04 1.46 1.49 1djoA1 LYS 1077 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1djoA1 LYS 1077 HD2 0.01 -0.02 -0.17 -0.04 1.69 1.48 1djoA1 LYS 1077 HD3 0.02 -0.05 -0.21 -0.04 1.68 1.40 1djoA1 LYS 1077 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1djoA1 LYS 1077 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1djoA1 LEU 1078 H 0.04 0.49 -0.25 -0.55 8.37 8.10 1djoA1 LEU 1078 HA 0.05 0.02 0.46 -0.75 4.35 4.13 1djoA1 LEU 1078 HB2 0.05 0.16 0.13 -0.04 1.64 1.94 1djoA1 LEU 1078 HB3 0.10 0.05 0.04 -0.04 1.64 1.79 1djoA1 LEU 1078 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1djoA1 LEU 1078 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1djoA1 LEU 1078 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 1djoA1 GLY 1079 H 0.16 0.73 -0.07 -0.55 8.43 8.69 1djoA1 GLY 1079 HA2 0.13 -0.01 0.35 -0.51 4.01 3.96 1djoA1 GLY 1079 HA3 0.24 0.08 0.26 -0.51 4.01 4.08 1djoA1 LYS 1080 H 0.08 0.58 -0.19 -0.55 8.42 8.34 1djoA1 LYS 1080 HA 0.04 0.04 0.43 -0.75 4.32 4.08 1djoA1 LYS 1080 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 1djoA1 LYS 1080 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 1djoA1 LYS 1080 HG2 0.04 0.02 -0.02 -0.04 1.46 1.45 1djoA1 LYS 1080 HG3 0.07 0.20 0.09 -0.04 1.46 1.77 1djoA1 LYS 1080 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.56 1djoA1 LYS 1080 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 1djoA1 LYS 1080 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 1djoA1 LYS 1080 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 1djoA1 ARG 1081 H 0.04 0.42 -0.20 -0.55 8.46 8.17 1djoA1 ARG 1081 HA 0.02 0.02 0.42 -0.75 4.34 4.05 1djoA1 ARG 1081 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1djoA1 ARG 1081 HB3 0.04 0.11 0.18 -0.04 1.80 2.09 1djoA1 ARG 1081 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.57 1djoA1 ARG 1081 HG3 0.03 -0.01 -0.27 -0.04 1.67 1.37 1djoA1 ARG 1081 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1djoA1 ARG 1081 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1djoA1 VAL 1082 H 0.05 0.50 -0.27 -0.55 8.24 7.96 1djoA1 VAL 1082 HA 0.03 -0.00 0.32 -0.75 4.13 3.72 1djoA1 VAL 1082 HB 0.04 0.16 0.10 -0.04 2.12 2.38 1djoA1 VAL 1082 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 1djoA1 VAL 1082 HG23 0.05 0.06 -0.01 -0.04 0.95 1.01 1djoA1 ALA 1083 H 0.03 0.44 -0.24 -0.55 8.40 8.08 1djoA1 ALA 1083 HA 0.01 0.01 0.36 -0.75 4.34 3.97 1djoA1 ALA 1083 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1djoA1 GLU 1084 H 0.02 0.39 -0.41 -0.55 8.60 8.05 1djoA1 GLU 1084 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1djoA1 GLU 1084 HB2 0.02 0.19 0.22 -0.04 2.09 2.48 1djoA1 GLU 1084 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 1djoA1 GLU 1084 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1djoA1 GLU 1084 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 1djoA1 LEU 1085 H 0.02 0.48 -0.00 -0.55 8.37 8.32 1djoA1 LEU 1085 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1djoA1 LEU 1085 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1djoA1 LEU 1085 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 1djoA1 LEU 1085 HG 0.01 -0.06 -0.06 -0.04 1.64 1.50 1djoA1 LEU 1085 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1djoA1 LEU 1085 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 1djoA1 ALA 1086 H 0.01 0.42 -0.35 -0.55 8.40 7.94 1djoA1 ALA 1086 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1djoA1 ALA 1086 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1djoA1 ASP 1087 H 0.01 0.29 -0.33 -0.55 8.40 7.81 1djoA1 ASP 1087 HA 0.00 0.02 0.45 -0.75 4.63 4.35 1djoA1 ASP 1087 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 1djoA1 ASP 1087 HB3 0.00 -0.12 0.05 -0.04 2.70 2.60 1djoA1 SER 1088 H 0.01 0.24 -0.43 -0.55 8.46 7.73 1djoA1 SER 1088 HA 0.00 -0.03 0.52 -0.75 4.49 4.24 1djoA1 SER 1088 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1djoA1 SER 1088 HB3 0.01 0.26 0.09 -0.04 3.93 4.24 1djoA1 ASN 1089 H 0.00 0.08 0.19 -0.55 8.53 8.25 1djoA1 ASN 1089 HA 0.00 0.29 0.64 -0.75 4.76 4.94 1djoA1 ASN 1089 HB2 0.00 -0.07 0.12 -0.04 2.88 2.89 1djoA1 ASN 1089 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.87 1djoA1 ASN 1089 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1djoA1 ASN 1089 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.74 1djoA1 ASP 1090 H 0.00 0.02 -0.27 -0.55 8.40 7.60 1djoA1 ASP 1090 HA 0.00 0.17 0.66 -0.75 4.63 4.71 1djoA1 ASP 1090 HB2 0.00 0.00 -0.00 -0.04 2.71 2.67 1djoA1 ASP 1090 HB3 0.00 0.00 0.13 -0.04 2.70 2.80 1djoA1 VAL 1091 H 0.00 0.32 -0.63 -0.55 8.24 7.38 1djoA1 VAL 1091 HA 0.00 0.12 0.86 -0.75 4.13 4.36 1djoA1 VAL 1091 HB 0.01 0.32 0.06 -0.04 2.12 2.46 1djoA1 VAL 1091 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.58 1djoA1 VAL 1091 HG23 0.01 -0.09 -0.22 -0.04 0.95 0.61 1djoA1 ASP 1092 H 0.00 0.65 0.35 -0.55 8.40 8.85 1djoA1 ASP 1092 HA 0.00 0.16 0.88 -0.75 4.63 4.92 1djoA1 ASP 1092 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.81 1djoA1 ASP 1092 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 1djoA1 GLY 1093 H 0.00 0.29 0.32 -0.55 8.43 8.49 1djoA1 GLY 1093 HA2 0.01 0.25 0.88 -0.51 4.01 4.63 1djoA1 GLY 1093 HA3 0.00 0.20 0.31 -0.51 4.01 4.02 1djoA1 ILE 1094 H 0.01 0.76 0.29 -0.55 8.25 8.77 1djoA1 ILE 1094 HA 0.01 0.18 1.11 -0.75 4.18 4.73 1djoA1 ILE 1094 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1djoA1 ILE 1094 HG12 0.01 0.00 -0.19 -0.04 1.49 1.28 1djoA1 ILE 1094 HG13 0.01 -0.01 -0.60 -0.04 1.21 0.57 1djoA1 ILE 1094 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 1djoA1 ILE 1094 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1djoA1 VAL 1095 H 0.01 0.73 0.37 -0.55 8.24 8.79 1djoA1 VAL 1095 HA 0.01 0.29 1.03 -0.75 4.13 4.71 1djoA1 VAL 1095 HB 0.00 -0.01 -0.01 -0.04 2.12 2.05 1djoA1 VAL 1095 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 1djoA1 VAL 1095 HG23 -0.01 0.00 -0.33 -0.04 0.95 0.57 1djoA1 ILE 1096 H 0.02 0.73 0.38 -0.55 8.25 8.83 1djoA1 ILE 1096 HA 0.03 0.24 1.11 -0.75 4.18 4.81 1djoA1 ILE 1096 HB 0.05 -0.08 0.06 -0.04 1.89 1.88 1djoA1 ILE 1096 HG12 0.04 0.04 -0.13 -0.04 1.49 1.40 1djoA1 ILE 1096 HG13 0.03 -0.03 -0.48 -0.04 1.21 0.69 1djoA1 ILE 1096 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 1djoA1 ILE 1096 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.74 1djoA1 THR 1097 H 0.03 0.38 0.22 -0.55 8.28 8.37 1djoA1 THR 1097 HA 0.03 0.35 0.89 -0.75 4.39 4.90 1djoA1 THR 1097 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1djoA1 THR 1097 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1djoA1 HIS 1098 H 0.09 0.70 0.34 -0.55 8.41 9.00 1djoA1 HIS 1098 HA 0.01 0.02 0.63 -0.75 4.63 4.54 1djoA1 HIS 1098 HB2 0.01 0.11 -0.44 -0.04 3.26 2.91 1djoA1 HIS 1098 HB3 0.00 0.00 -0.14 -0.04 3.20 3.03 1djoA1 HIS 1098 HD2 0.03 0.09 -0.12 -0.04 6.97 6.93 1djoA1 HIS 1098 HE1 0.04 -0.13 -0.31 -0.04 7.75 7.30 1djoA1 GLY 1099 H -0.16 0.17 -0.01 -0.55 8.43 7.88 1djoA1 GLY 1099 HA2 0.08 -0.13 0.61 -0.51 4.01 4.07 1djoA1 GLY 1099 HA3 0.06 -0.13 0.43 -0.51 4.01 3.87 1djoA1 THR 1100 H 0.15 0.10 0.24 -0.55 8.28 8.22 1djoA1 THR 1100 HA 0.27 0.18 0.34 -0.75 4.39 4.43 1djoA1 THR 1100 HB 0.63 0.09 -0.00 -0.04 4.32 4.99 1djoA1 THR 1100 HG23 0.16 -0.00 -0.05 -0.04 1.22 1.28 1djoA1 ASP 1101 H 0.15 -0.05 -0.18 -0.55 8.40 7.77 1djoA1 ASP 1101 HA 0.07 0.16 0.35 -0.75 4.63 4.46 1djoA1 ASP 1101 HB2 0.09 -0.20 -0.04 -0.04 2.71 2.51 1djoA1 ASP 1101 HB3 0.05 0.15 -0.07 -0.04 2.70 2.79 1djoA1 THR 1102 H 0.20 0.05 -0.32 -0.55 8.28 7.65 1djoA1 THR 1102 HA 0.10 0.30 0.92 -0.75 4.39 4.95 1djoA1 THR 1102 HB 0.10 0.00 0.13 -0.04 4.32 4.51 1djoA1 THR 1102 HG23 0.06 0.00 -0.21 -0.04 1.22 1.03 1djoA1 LEU 1103 H 0.19 0.24 -0.36 -0.55 8.37 7.89 1djoA1 LEU 1103 HA -0.56 0.03 0.30 -0.75 4.35 3.36 1djoA1 LEU 1103 HB2 0.11 0.16 -0.08 -0.04 1.64 1.79 1djoA1 LEU 1103 HB3 0.19 0.05 -0.02 -0.04 1.64 1.82 1djoA1 LEU 1103 HG -0.21 -0.02 -0.17 -0.04 1.64 1.20 1djoA1 LEU 1103 HD13 -0.19 0.03 -0.34 -0.04 0.93 0.38 1djoA1 LEU 1103 HD23 -0.20 0.02 -0.42 -0.04 0.89 0.25 1djoA1 GLU 1104 H 0.19 0.13 -0.30 -0.55 8.60 8.08 1djoA1 GLU 1104 HA 0.12 0.15 0.26 -0.75 4.29 4.06 1djoA1 GLU 1104 HB2 0.11 0.28 0.08 -0.04 2.09 2.52 1djoA1 GLU 1104 HB3 0.22 -0.10 0.02 -0.04 1.99 2.09 1djoA1 GLU 1104 HG2 0.11 -0.12 -0.09 -0.04 2.34 2.19 1djoA1 GLU 1104 HG3 0.09 0.04 -0.26 -0.04 2.34 2.16 1djoA1 GLU 1105 H 0.07 0.21 -0.60 -0.55 8.60 7.73 1djoA1 GLU 1105 HA 0.15 0.16 0.55 -0.75 4.29 4.40 1djoA1 GLU 1105 HB2 0.06 0.06 0.10 -0.04 2.09 2.27 1djoA1 GLU 1105 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 1djoA1 GLU 1105 HG2 0.08 0.01 -0.14 -0.04 2.34 2.26 1djoA1 GLU 1105 HG3 0.08 -0.12 -0.02 -0.04 2.34 2.24 1djoA1 THR 1106 H -0.03 0.34 0.02 -0.55 8.28 8.06 1djoA1 THR 1106 HA 0.09 0.04 0.37 -0.75 4.39 4.14 1djoA1 THR 1106 HB -0.36 0.04 0.05 -0.04 4.32 4.01 1djoA1 THR 1106 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 1djoA1 ALA 1107 H -0.01 0.62 -0.17 -0.55 8.40 8.29 1djoA1 ALA 1107 HA 0.05 0.00 0.32 -0.75 4.34 3.96 1djoA1 ALA 1107 HB3 0.03 0.01 -0.03 -0.04 1.41 1.37 1djoA1 TYR 1108 H 0.23 0.28 -0.39 -0.55 8.29 7.86 1djoA1 TYR 1108 HA 0.07 0.02 0.32 -0.75 4.56 4.21 1djoA1 TYR 1108 HB2 0.08 0.28 0.22 -0.04 3.06 3.60 1djoA1 TYR 1108 HB3 0.08 -0.02 0.15 -0.04 2.98 3.15 1djoA1 TYR 1108 HD2 0.07 -0.07 0.08 -0.04 7.15 7.19 1djoA1 TYR 1108 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 1djoA1 PHE 1109 H 0.25 0.46 -0.16 -0.55 8.34 8.34 1djoA1 PHE 1109 HA -0.17 0.05 0.33 -0.75 4.62 4.07 1djoA1 PHE 1109 HB2 -0.03 0.02 0.08 -0.04 3.15 3.19 1djoA1 PHE 1109 HB3 -0.00 0.08 0.17 -0.04 3.06 3.26 1djoA1 PHE 1109 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.14 1djoA1 PHE 1109 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.21 1djoA1 PHE 1109 HZ -0.03 0.04 -0.16 -0.04 7.32 7.13 1djoA1 LEU 1110 H 0.15 0.56 -0.15 -0.55 8.37 8.39 1djoA1 LEU 1110 HA -0.18 -0.02 0.38 -0.75 4.35 3.78 1djoA1 LEU 1110 HB2 0.06 0.12 0.06 -0.04 1.64 1.84 1djoA1 LEU 1110 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1djoA1 LEU 1110 HG 0.23 0.04 0.02 -0.04 1.64 1.89 1djoA1 LEU 1110 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.82 1djoA1 LEU 1110 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1djoA1 ASN 1111 H 0.06 0.39 -0.35 -0.55 8.53 8.08 1djoA1 ASN 1111 HA 0.07 -0.06 0.52 -0.75 4.76 4.54 1djoA1 ASN 1111 HB2 0.15 0.10 0.16 -0.04 2.88 3.25 1djoA1 ASN 1111 HB3 0.23 0.20 0.08 -0.04 2.79 3.26 1djoA1 ASN 1111 HD21 0.21 0.05 0.03 -0.04 7.03 7.28 1djoA1 ASN 1111 HD22 0.34 0.11 -0.01 -0.04 7.74 8.14 1djoA1 LEU 1112 H -0.13 0.36 -0.44 -0.55 8.37 7.61 1djoA1 LEU 1112 HA 0.09 0.12 0.69 -0.75 4.35 4.49 1djoA1 LEU 1112 HB2 -0.36 0.13 0.09 -0.04 1.64 1.46 1djoA1 LEU 1112 HB3 -0.25 -0.09 -0.04 -0.04 1.64 1.23 1djoA1 LEU 1112 HG -0.53 0.19 -0.02 -0.04 1.64 1.25 1djoA1 LEU 1112 HD13 -0.68 -0.04 -0.12 -0.04 0.93 0.04 1djoA1 LEU 1112 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 1djoA1 VAL 1113 H -0.26 0.24 -0.03 -0.55 8.24 7.64 1djoA1 VAL 1113 HA -0.05 0.39 0.91 -0.75 4.13 4.62 1djoA1 VAL 1113 HB -0.20 -0.21 -0.01 -0.04 2.12 1.66 1djoA1 VAL 1113 HG13 -0.42 0.02 -0.25 -0.04 0.97 0.28 1djoA1 VAL 1113 HG23 -0.67 0.07 -0.13 -0.04 0.95 0.18 1djoA1 GLN 1114 H -0.07 0.52 0.04 -0.55 8.47 8.42 1djoA1 GLN 1114 HA -0.02 0.02 0.71 -0.75 4.36 4.31 1djoA1 GLN 1114 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 1djoA1 GLN 1114 HB3 0.01 0.01 -0.02 -0.04 2.02 1.97 1djoA1 GLN 1114 HG2 -0.05 -0.04 0.09 -0.04 2.40 2.37 1djoA1 GLN 1114 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1djoA1 GLN 1114 HE21 0.02 0.61 0.17 -0.04 6.97 7.73 1djoA1 GLN 1114 HE22 -0.00 -0.12 0.00 -0.04 7.69 7.53 1djoA1 LYS 1115 H -0.00 0.14 0.09 -0.55 8.42 8.10 1djoA1 LYS 1115 HA 0.02 0.15 0.25 -0.75 4.32 3.98 1djoA1 LYS 1115 HB2 0.00 -0.08 0.20 -0.04 1.87 1.94 1djoA1 LYS 1115 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1djoA1 LYS 1115 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 1djoA1 LYS 1115 HG3 0.00 -0.16 0.03 -0.04 1.46 1.30 1djoA1 LYS 1115 HD2 0.00 0.12 -0.09 -0.04 1.69 1.67 1djoA1 LYS 1115 HD3 0.00 0.24 -0.14 -0.04 1.68 1.75 1djoA1 LYS 1115 HE2 -0.01 -0.14 -0.07 -0.04 2.99 2.73 1djoA1 LYS 1115 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.85 1djoA1 THR 1116 H 0.03 0.50 -0.07 -0.55 8.28 8.18 1djoA1 THR 1116 HA 0.01 0.16 0.72 -0.75 4.39 4.52 1djoA1 THR 1116 HB 0.01 0.09 -0.21 -0.04 4.32 4.16 1djoA1 THR 1116 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1djoA1 ASP 1117 H 0.01 0.21 0.17 -0.55 8.40 8.24 1djoA1 ASP 1117 HA 0.04 0.11 0.87 -0.75 4.63 4.88 1djoA1 ASP 1117 HB2 0.00 -0.04 0.19 -0.04 2.71 2.82 1djoA1 ASP 1117 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1djoA1 LYS 1118 H 0.01 -0.01 -0.11 -0.55 8.42 7.75 1djoA1 LYS 1118 HA 0.01 0.15 0.56 -0.75 4.32 4.28 1djoA1 LYS 1118 HB2 0.01 -0.14 -0.01 -0.04 1.87 1.69 1djoA1 LYS 1118 HB3 0.01 0.27 0.01 -0.04 1.79 2.04 1djoA1 LYS 1118 HG2 0.00 0.03 0.11 -0.04 1.46 1.56 1djoA1 LYS 1118 HG3 0.00 -0.21 0.09 -0.04 1.46 1.30 1djoA1 LYS 1118 HD2 0.01 -0.10 0.04 -0.04 1.69 1.60 1djoA1 LYS 1118 HD3 0.00 0.12 -0.03 -0.04 1.68 1.73 1djoA1 LYS 1118 HE2 0.00 -0.13 0.12 -0.04 2.99 2.94 1djoA1 LYS 1118 HE3 0.00 -0.15 0.09 -0.04 2.99 2.89 1djoA1 PRO 1119 HA 0.03 0.03 0.40 -0.51 4.44 4.40 1djoA1 PRO 1119 HB2 0.03 -0.05 0.14 -0.04 2.28 2.35 1djoA1 PRO 1119 HB3 0.05 0.02 -0.05 -0.04 2.02 2.00 1djoA1 PRO 1119 HG2 0.02 0.18 -0.02 -0.04 2.03 2.17 1djoA1 PRO 1119 HG3 0.02 -0.01 -0.34 -0.04 2.03 1.67 1djoA1 PRO 1119 HD2 0.01 0.34 0.31 -0.04 3.68 4.30 1djoA1 PRO 1119 HD3 0.01 0.07 0.29 -0.04 3.65 3.97 1djoA1 ILE 1120 H 0.03 0.25 0.15 -0.55 8.25 8.13 1djoA1 ILE 1120 HA 0.02 0.24 0.93 -0.75 4.18 4.62 1djoA1 ILE 1120 HB 0.03 -0.08 0.14 -0.04 1.89 1.94 1djoA1 ILE 1120 HG12 0.02 0.02 -0.12 -0.04 1.49 1.36 1djoA1 ILE 1120 HG13 0.02 0.25 -0.27 -0.04 1.21 1.17 1djoA1 ILE 1120 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.73 1djoA1 ILE 1120 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 1djoA1 VAL 1121 H 0.02 0.78 0.33 -0.55 8.24 8.82 1djoA1 VAL 1121 HA 0.01 0.33 1.18 -0.75 4.13 4.90 1djoA1 VAL 1121 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1djoA1 VAL 1121 HG13 -0.02 -0.04 -0.27 -0.04 0.97 0.60 1djoA1 VAL 1121 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 1djoA1 VAL 1122 H -0.02 0.86 0.46 -0.55 8.24 8.99 1djoA1 VAL 1122 HA -0.00 0.21 0.99 -0.75 4.13 4.57 1djoA1 VAL 1122 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 1djoA1 VAL 1122 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.67 1djoA1 VAL 1122 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 1djoA1 VAL 1123 H -0.01 0.72 0.42 -0.55 8.24 8.83 1djoA1 VAL 1123 HA -0.11 0.10 0.86 -0.75 4.13 4.22 1djoA1 VAL 1123 HB -0.04 0.06 -0.17 -0.04 2.12 1.93 1djoA1 VAL 1123 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 1djoA1 VAL 1123 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.78 1djoA1 GLY 1124 H -0.09 0.27 0.16 -0.55 8.43 8.22 1djoA1 GLY 1124 HA2 0.00 0.06 0.70 -0.51 4.01 4.27 1djoA1 GLY 1124 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 1djoA1 SER 1125 H 0.01 0.10 0.22 -0.55 8.46 8.24 1djoA1 SER 1125 HA 0.00 0.18 0.71 -0.75 4.49 4.62 1djoA1 SER 1125 HB2 -0.02 -0.11 0.09 -0.04 3.95 3.87 1djoA1 SER 1125 HB3 -0.02 0.07 -0.17 -0.04 3.93 3.77 1djoA1 MET 1126 H 0.02 0.17 0.17 -0.55 8.47 8.29 1djoA1 MET 1126 HA 0.05 0.03 0.58 -0.75 4.52 4.43 1djoA1 MET 1126 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 1djoA1 MET 1126 HB3 0.04 0.20 -0.04 -0.04 2.03 2.19 1djoA1 MET 1126 HG2 0.13 -0.10 0.02 -0.04 2.63 2.63 1djoA1 MET 1126 HG3 0.08 0.29 -0.03 -0.04 2.56 2.85 1djoA1 MET 1126 HE3 0.03 0.09 -0.09 -0.04 2.10 2.08 1djoA1 ARG 1127 H -0.03 -0.11 -0.02 -0.55 8.46 7.74 1djoA1 ARG 1127 HA -0.08 0.47 0.96 -0.75 4.34 4.94 1djoA1 ARG 1127 HB2 -0.03 -0.33 0.12 -0.04 1.90 1.62 1djoA1 ARG 1127 HB3 -0.03 0.17 0.07 -0.04 1.80 1.96 1djoA1 ARG 1127 HG2 0.00 0.16 -0.01 -0.04 1.67 1.78 1djoA1 ARG 1127 HG3 -0.00 -0.18 -0.17 -0.04 1.67 1.28 1djoA1 ARG 1127 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.10 1djoA1 ARG 1127 HD3 -0.00 0.15 -0.14 -0.04 3.22 3.19 1djoA1 PRO 1128 HA -0.20 0.26 0.44 -0.51 4.44 4.42 1djoA1 PRO 1128 HB2 -0.09 -0.05 -0.22 -0.04 2.28 1.87 1djoA1 PRO 1128 HB3 -0.39 -0.02 -0.19 -0.04 2.02 1.38 1djoA1 PRO 1128 HG2 -0.04 -0.00 -0.01 -0.04 2.03 1.93 1djoA1 PRO 1128 HG3 0.00 0.07 -0.19 -0.04 2.03 1.87 1djoA1 PRO 1128 HD2 -0.06 0.17 0.22 -0.04 3.68 3.97 1djoA1 PRO 1128 HD3 -0.35 0.16 -0.05 -0.04 3.65 3.37 1djoA1 GLY 1129 H -0.07 0.34 0.14 -0.55 8.43 8.30 1djoA1 GLY 1129 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.85 1djoA1 GLY 1129 HA3 -0.03 0.10 0.35 -0.51 4.01 3.92 1djoA1 THR 1130 H -0.03 -0.02 -0.42 -0.55 8.28 7.27 1djoA1 THR 1130 HA -0.01 0.18 0.58 -0.75 4.39 4.38 1djoA1 THR 1130 HB 0.01 0.07 0.04 -0.04 4.32 4.39 1djoA1 THR 1130 HG23 0.00 0.03 0.02 -0.04 1.22 1.24 1djoA1 ALA 1131 H -0.02 0.31 -0.36 -0.55 8.40 7.78 1djoA1 ALA 1131 HA 0.00 0.17 0.68 -0.75 4.34 4.44 1djoA1 ALA 1131 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1djoA1 MET 1132 H 0.00 0.54 0.25 -0.55 8.47 8.71 1djoA1 MET 1132 HA -0.01 0.05 0.55 -0.75 4.52 4.36 1djoA1 MET 1132 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 1djoA1 MET 1132 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1djoA1 MET 1132 HG2 0.00 0.10 0.08 -0.04 2.63 2.77 1djoA1 MET 1132 HG3 -0.00 -0.00 -0.12 -0.04 2.56 2.39 1djoA1 MET 1132 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.91 1djoA1 SER 1133 H -0.01 0.13 0.18 -0.55 8.46 8.22 1djoA1 SER 1133 HA -0.01 0.03 0.33 -0.75 4.49 4.08 1djoA1 SER 1133 HB2 -0.00 0.22 -0.05 -0.04 3.95 4.08 1djoA1 SER 1133 HB3 -0.01 -0.04 0.16 -0.04 3.93 4.00 1djoA1 ALA 1134 H -0.01 0.25 -0.29 -0.55 8.40 7.80 1djoA1 ALA 1134 HA -0.02 -0.00 0.27 -0.75 4.34 3.83 1djoA1 ALA 1134 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1djoA1 ASP 1135 H -0.02 0.06 0.21 -0.55 8.40 8.11 1djoA1 ASP 1135 HA -0.01 0.25 0.79 -0.75 4.63 4.91 1djoA1 ASP 1135 HB2 0.00 -0.03 0.22 -0.04 2.71 2.87 1djoA1 ASP 1135 HB3 0.00 0.14 0.15 -0.04 2.70 2.96 1djoA1 GLY 1136 H -0.02 0.17 -0.06 -0.55 8.43 7.98 1djoA1 GLY 1136 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1djoA1 GLY 1136 HA3 -0.02 0.11 0.28 -0.51 4.01 3.87 1djoA1 MET 1137 H -0.01 0.17 -0.24 -0.55 8.47 7.84 1djoA1 MET 1137 HA 0.02 0.12 0.37 -0.75 4.52 4.28 1djoA1 MET 1137 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.14 1djoA1 MET 1137 HB3 -0.01 0.09 -0.00 -0.04 2.03 2.06 1djoA1 MET 1137 HG2 -0.01 0.10 0.03 -0.04 2.63 2.71 1djoA1 MET 1137 HG3 -0.00 0.05 -0.01 -0.04 2.56 2.56 1djoA1 MET 1137 HE3 -0.02 0.09 0.03 -0.04 2.10 2.16 1djoA1 LEU 1138 H 0.00 0.16 -0.10 -0.55 8.37 7.89 1djoA1 LEU 1138 HA 0.05 0.09 0.43 -0.75 4.35 4.16 1djoA1 LEU 1138 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 1djoA1 LEU 1138 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 1djoA1 LEU 1138 HG 0.05 -0.02 -0.12 -0.04 1.64 1.51 1djoA1 LEU 1138 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1djoA1 LEU 1138 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1djoA1 ASN 1139 H 0.02 0.33 -0.20 -0.55 8.53 8.14 1djoA1 ASN 1139 HA 0.02 0.02 0.43 -0.75 4.76 4.48 1djoA1 ASN 1139 HB2 0.00 0.01 0.21 -0.04 2.88 3.05 1djoA1 ASN 1139 HB3 -0.01 0.08 0.13 -0.04 2.79 2.94 1djoA1 ASN 1139 HD21 0.00 -0.16 0.15 -0.04 7.03 6.97 1djoA1 ASN 1139 HD22 -0.01 0.18 0.20 -0.04 7.74 8.07 1djoA1 LEU 1140 H 0.03 0.52 -0.16 -0.55 8.37 8.22 1djoA1 LEU 1140 HA 0.01 0.01 0.37 -0.75 4.35 3.99 1djoA1 LEU 1140 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 1djoA1 LEU 1140 HB3 0.05 0.08 -0.03 -0.04 1.64 1.69 1djoA1 LEU 1140 HG 0.01 -0.07 -0.08 -0.04 1.64 1.46 1djoA1 LEU 1140 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 1djoA1 LEU 1140 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1djoA1 TYR 1141 H 0.16 0.48 -0.14 -0.55 8.29 8.24 1djoA1 TYR 1141 HA -0.00 0.04 0.34 -0.75 4.56 4.18 1djoA1 TYR 1141 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 1djoA1 TYR 1141 HB3 -0.00 0.07 0.13 -0.04 2.98 3.13 1djoA1 TYR 1141 HD2 0.00 -0.02 -0.18 -0.04 7.15 6.92 1djoA1 TYR 1141 HE2 0.01 -0.01 -0.17 -0.04 6.85 6.63 1djoA1 ASN 1142 H 0.12 0.56 -0.27 -0.55 8.53 8.39 1djoA1 ASN 1142 HA -0.05 0.02 0.35 -0.75 4.76 4.32 1djoA1 ASN 1142 HB2 0.03 0.13 0.05 -0.04 2.88 3.04 1djoA1 ASN 1142 HB3 -0.00 -0.02 -0.12 -0.04 2.79 2.61 1djoA1 ASN 1142 HD21 0.07 -0.06 -0.05 -0.04 7.03 6.94 1djoA1 ASN 1142 HD22 0.04 -0.11 -0.11 -0.04 7.74 7.52 1djoA1 ALA 1143 H -0.01 0.39 -0.33 -0.55 8.40 7.90 1djoA1 ALA 1143 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1djoA1 ALA 1143 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1djoA1 VAL 1144 H -0.06 0.58 -0.13 -0.55 8.24 8.07 1djoA1 VAL 1144 HA -0.04 0.03 0.28 -0.75 4.13 3.64 1djoA1 VAL 1144 HB -0.13 0.08 0.04 -0.04 2.12 2.06 1djoA1 VAL 1144 HG13 -0.07 0.01 -0.25 -0.04 0.97 0.62 1djoA1 VAL 1144 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.78 1djoA1 ALA 1145 H -0.21 0.46 -0.28 -0.55 8.40 7.83 1djoA1 ALA 1145 HA -0.16 0.06 0.32 -0.75 4.34 3.81 1djoA1 ALA 1145 HB3 -0.23 0.05 0.03 -0.04 1.41 1.21 1djoA1 VAL 1146 H -0.06 0.44 -0.43 -0.55 8.24 7.64 1djoA1 VAL 1146 HA 0.01 0.04 0.45 -0.75 4.13 3.88 1djoA1 VAL 1146 HB -0.02 0.07 0.03 -0.04 2.12 2.16 1djoA1 VAL 1146 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1djoA1 VAL 1146 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 1djoA1 ALA 1147 H -0.02 0.49 -0.19 -0.55 8.40 8.13 1djoA1 ALA 1147 HA 0.02 0.06 0.33 -0.75 4.34 4.00 1djoA1 ALA 1147 HB3 -0.00 -0.04 -0.10 -0.04 1.41 1.22 1djoA1 SER 1148 H -0.02 0.29 -0.59 -0.55 8.46 7.59 1djoA1 SER 1148 HA -0.01 0.06 0.55 -0.75 4.49 4.34 1djoA1 SER 1148 HB2 -0.04 0.09 -0.01 -0.04 3.95 3.95 1djoA1 SER 1148 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.89 1djoA1 ASN 1149 H 0.01 0.25 -0.42 -0.55 8.53 7.83 1djoA1 ASN 1149 HA 0.01 0.06 0.68 -0.75 4.76 4.75 1djoA1 ASN 1149 HB2 0.02 0.24 0.17 -0.04 2.88 3.27 1djoA1 ASN 1149 HB3 0.09 0.03 0.12 -0.04 2.79 3.00 1djoA1 ASN 1149 HD21 0.02 -0.03 0.07 -0.04 7.03 7.06 1djoA1 ASN 1149 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1djoA1 LYS 1150 H -0.00 0.17 0.22 -0.55 8.42 8.26 1djoA1 LYS 1150 HA -0.01 0.15 0.44 -0.75 4.32 4.15 1djoA1 LYS 1150 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 1djoA1 LYS 1150 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.83 1djoA1 LYS 1150 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1djoA1 LYS 1150 HG3 -0.04 0.00 -0.21 -0.04 1.46 1.18 1djoA1 LYS 1150 HD2 -0.03 0.01 0.15 -0.04 1.69 1.79 1djoA1 LYS 1150 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 1djoA1 LYS 1150 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1djoA1 LYS 1150 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1djoA1 ASP 1151 H 0.01 0.05 -0.15 -0.55 8.40 7.75 1djoA1 ASP 1151 HA -0.13 0.11 0.43 -0.75 4.63 4.29 1djoA1 ASP 1151 HB2 0.12 -0.02 -0.01 -0.04 2.71 2.76 1djoA1 ASP 1151 HB3 -0.20 0.03 0.06 -0.04 2.70 2.55 1djoA1 SER 1152 H 0.04 0.35 -0.65 -0.55 8.46 7.65 1djoA1 SER 1152 HA 0.09 0.06 0.53 -0.75 4.49 4.42 1djoA1 SER 1152 HB2 0.08 0.25 0.06 -0.04 3.95 4.30 1djoA1 SER 1152 HB3 0.17 -0.14 0.03 -0.04 3.93 3.94 1djoA1 ARG 1153 H -0.05 0.31 -0.22 -0.55 8.46 7.95 1djoA1 ARG 1153 HA -0.02 0.14 0.53 -0.75 4.34 4.24 1djoA1 ARG 1153 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 1djoA1 ARG 1153 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.84 1djoA1 ARG 1153 HG2 -0.01 0.02 0.11 -0.04 1.67 1.76 1djoA1 ARG 1153 HG3 -0.03 0.19 0.23 -0.04 1.67 2.03 1djoA1 ARG 1153 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.19 1djoA1 ARG 1153 HD3 -0.02 -0.06 0.06 -0.04 3.22 3.15 1djoA1 GLY 1154 H -0.00 0.36 0.30 -0.55 8.43 8.54 1djoA1 GLY 1154 HA2 0.07 -0.08 0.39 -0.51 4.01 3.87 1djoA1 GLY 1154 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 1djoA1 LYS 1155 H -0.05 0.26 -0.23 -0.55 8.42 7.84 1djoA1 LYS 1155 HA -0.13 0.16 0.80 -0.75 4.32 4.39 1djoA1 LYS 1155 HB2 0.01 0.15 -0.01 -0.04 1.87 1.98 1djoA1 LYS 1155 HB3 0.01 -0.13 0.07 -0.04 1.79 1.69 1djoA1 LYS 1155 HG2 -0.31 0.21 -0.42 -0.04 1.46 0.90 1djoA1 LYS 1155 HG3 -0.67 -0.06 -0.03 -0.04 1.46 0.67 1djoA1 LYS 1155 HD2 -0.60 -0.10 0.03 -0.04 1.69 0.98 1djoA1 LYS 1155 HD3 -0.31 0.02 -0.05 -0.04 1.68 1.30 1djoA1 LYS 1155 HE2 -1.77 0.00 0.01 -0.04 2.99 1.19 1djoA1 LYS 1155 HE3 -0.71 -0.11 -0.01 -0.04 2.99 2.12 1djoA1 GLY 1156 H -0.11 -0.02 -0.05 -0.55 8.43 7.70 1djoA1 GLY 1156 HA2 -0.13 -0.00 0.31 -0.51 4.01 3.68 1djoA1 GLY 1156 HA3 -0.48 0.14 0.65 -0.51 4.01 3.81 1djoA1 VAL 1157 H 0.01 0.05 0.21 -0.55 8.24 7.96 1djoA1 VAL 1157 HA 0.03 0.20 0.62 -0.75 4.13 4.23 1djoA1 VAL 1157 HB 0.06 -0.07 0.16 -0.04 2.12 2.23 1djoA1 VAL 1157 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 1djoA1 VAL 1157 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 1djoA1 LEU 1158 H 0.03 0.73 0.51 -0.55 8.37 9.09 1djoA1 LEU 1158 HA 0.04 0.22 1.07 -0.75 4.35 4.93 1djoA1 LEU 1158 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 1djoA1 LEU 1158 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 1djoA1 LEU 1158 HG 0.09 0.18 -0.13 -0.04 1.64 1.74 1djoA1 LEU 1158 HD13 0.23 -0.00 -0.11 -0.04 0.93 1.01 1djoA1 LEU 1158 HD23 0.18 0.01 -0.30 -0.04 0.89 0.74 1djoA1 VAL 1159 H -0.01 0.62 0.27 -0.55 8.24 8.57 1djoA1 VAL 1159 HA -0.06 0.34 0.96 -0.75 4.13 4.62 1djoA1 VAL 1159 HB -0.11 0.00 -0.06 -0.04 2.12 1.91 1djoA1 VAL 1159 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.59 1djoA1 VAL 1159 HG23 -0.26 -0.04 -0.24 -0.04 0.95 0.38 1djoA1 THR 1160 H -0.07 0.29 0.08 -0.55 8.28 8.03 1djoA1 THR 1160 HA -0.06 0.46 1.16 -0.75 4.39 5.21 1djoA1 THR 1160 HB -0.04 -0.02 -0.13 -0.04 4.32 4.09 1djoA1 THR 1160 HG23 -0.05 0.03 -0.26 -0.04 1.22 0.90 1djoA1 MET 1161 H -0.05 0.47 0.17 -0.55 8.47 8.52 1djoA1 MET 1161 HA -0.03 0.08 0.78 -0.75 4.52 4.60 1djoA1 MET 1161 HB2 -0.10 0.03 -0.07 -0.04 2.15 1.97 1djoA1 MET 1161 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 1djoA1 MET 1161 HG2 -0.06 0.05 0.12 -0.04 2.63 2.70 1djoA1 MET 1161 HG3 -0.12 0.15 -0.39 -0.04 2.56 2.16 1djoA1 MET 1161 HE3 0.09 0.00 -0.14 -0.04 2.10 2.01 1djoA1 ASN 1162 H 0.01 0.12 0.18 -0.55 8.53 8.30 1djoA1 ASN 1162 HA 0.01 0.01 0.33 -0.75 4.76 4.36 1djoA1 ASN 1162 HB2 0.04 0.03 -0.10 -0.04 2.88 2.81 1djoA1 ASN 1162 HB3 0.02 0.23 0.06 -0.04 2.79 3.06 1djoA1 ASN 1162 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1djoA1 ASN 1162 HD22 0.02 0.10 0.07 -0.04 7.74 7.88 1djoA1 ASP 1163 H 0.00 0.01 -0.23 -0.55 8.40 7.64 1djoA1 ASP 1163 HA 0.01 0.06 0.27 -0.75 4.63 4.22 1djoA1 ASP 1163 HB2 -0.00 0.23 0.13 -0.04 2.71 3.02 1djoA1 ASP 1163 HB3 0.01 0.06 0.21 -0.04 2.70 2.93 1djoA1 GLU 1164 H -0.01 0.27 -0.51 -0.55 8.60 7.80 1djoA1 GLU 1164 HA -0.03 0.22 1.13 -0.75 4.29 4.86 1djoA1 GLU 1164 HB2 -0.01 0.02 0.03 -0.04 2.09 2.10 1djoA1 GLU 1164 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 1djoA1 GLU 1164 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.26 1djoA1 GLU 1164 HG3 -0.01 0.22 -0.14 -0.04 2.34 2.38 1djoA1 ILE 1165 H -0.09 0.72 0.09 -0.55 8.25 8.42 1djoA1 ILE 1165 HA -0.11 0.19 0.80 -0.75 4.18 4.32 1djoA1 ILE 1165 HB -0.41 -0.12 -0.02 -0.04 1.89 1.30 1djoA1 ILE 1165 HG12 -0.22 0.04 -0.29 -0.04 1.49 0.97 1djoA1 ILE 1165 HG13 -0.25 -0.13 -0.59 -0.04 1.21 0.20 1djoA1 ILE 1165 HG23 -0.32 0.02 -0.20 -0.04 0.93 0.39 1djoA1 ILE 1165 HD13 -0.78 0.03 -0.22 -0.04 0.88 -0.13 1djoA1 GLN 1166 H -0.03 0.73 0.23 -0.55 8.47 8.85 1djoA1 GLN 1166 HA 0.03 0.04 0.90 -0.75 4.36 4.58 1djoA1 GLN 1166 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 1djoA1 GLN 1166 HB3 0.05 0.02 -0.10 -0.04 2.02 1.94 1djoA1 GLN 1166 HG2 0.01 -0.05 -0.27 -0.04 2.40 2.05 1djoA1 GLN 1166 HG3 0.04 -0.01 -0.15 -0.04 2.39 2.23 1djoA1 GLN 1166 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.81 1djoA1 GLN 1166 HE22 0.04 0.07 -0.05 -0.04 7.69 7.70 1djoA1 SER 1167 H 0.08 0.15 0.13 -0.55 8.46 8.27 1djoA1 SER 1167 HA 0.07 0.31 0.68 -0.75 4.49 4.80 1djoA1 SER 1167 HB2 0.10 0.13 0.09 -0.04 3.95 4.23 1djoA1 SER 1167 HB3 0.10 -0.10 0.13 -0.04 3.93 4.01 1djoA1 GLY 1168 H 0.05 0.77 0.21 -0.55 8.43 8.92 1djoA1 GLY 1168 HA2 0.05 -0.02 0.17 -0.51 4.01 3.70 1djoA1 GLY 1168 HA3 0.07 0.08 0.09 -0.51 4.01 3.74 1djoA1 ARG 1169 H 0.08 0.06 -0.36 -0.55 8.46 7.68 1djoA1 ARG 1169 HA -0.03 0.09 0.39 -0.75 4.34 4.04 1djoA1 ARG 1169 HB2 0.15 0.08 0.07 -0.04 1.90 2.15 1djoA1 ARG 1169 HB3 0.06 -0.13 0.07 -0.04 1.80 1.75 1djoA1 ARG 1169 HG2 -0.17 -0.05 -0.40 -0.04 1.67 1.00 1djoA1 ARG 1169 HG3 -0.09 0.13 -0.03 -0.04 1.67 1.63 1djoA1 ARG 1169 HD2 0.13 0.08 -0.04 -0.04 3.22 3.35 1djoA1 ARG 1169 HD3 0.07 -0.11 -0.05 -0.04 3.22 3.09 1djoA1 ASP 1170 H 0.04 0.06 -0.12 -0.55 8.40 7.83 1djoA1 ASP 1170 HA -0.05 0.29 0.98 -0.75 4.63 5.09 1djoA1 ASP 1170 HB2 0.14 -0.10 0.14 -0.04 2.71 2.85 1djoA1 ASP 1170 HB3 0.12 0.05 -0.07 -0.04 2.70 2.76 1djoA1 VAL 1171 H 0.06 0.35 -0.17 -0.55 8.24 7.93 1djoA1 VAL 1171 HA 0.08 0.08 0.41 -0.75 4.13 3.94 1djoA1 VAL 1171 HB 0.08 0.03 -0.12 -0.04 2.12 2.07 1djoA1 VAL 1171 HG13 0.10 -0.02 -0.23 -0.04 0.97 0.79 1djoA1 VAL 1171 HG23 0.23 -0.03 -0.28 -0.04 0.95 0.82 1djoA1 SER 1172 H 0.07 0.72 0.36 -0.55 8.46 9.06 1djoA1 SER 1172 HA 0.06 0.05 0.73 -0.75 4.49 4.58 1djoA1 SER 1172 HB2 0.01 0.08 -0.18 -0.04 3.95 3.82 1djoA1 SER 1172 HB3 -0.03 0.08 0.03 -0.04 3.93 3.96 1djoA1 LYS 1173 H -0.20 0.12 0.06 -0.55 8.42 7.85 1djoA1 LYS 1173 HA -1.05 0.07 0.43 -0.75 4.32 3.02 1djoA1 LYS 1173 HB2 -0.73 -0.01 0.04 -0.04 1.87 1.13 1djoA1 LYS 1173 HB3 -0.26 0.02 0.17 -0.04 1.79 1.67 1djoA1 LYS 1173 HG2 -0.24 0.02 -0.25 -0.04 1.46 0.95 1djoA1 LYS 1173 HG3 -0.56 0.00 -0.12 -0.04 1.46 0.74 1djoA1 LYS 1173 HD2 -0.07 0.01 -0.24 -0.04 1.69 1.35 1djoA1 LYS 1173 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.47 1djoA1 LYS 1173 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.84 1djoA1 LYS 1173 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.88 1djoA1 SER 1174 H -0.25 0.65 0.45 -0.55 8.46 8.77 1djoA1 SER 1174 HA -0.10 0.12 0.82 -0.75 4.49 4.58 1djoA1 SER 1174 HB2 -0.08 0.05 0.01 -0.04 3.95 3.88 1djoA1 SER 1174 HB3 -0.07 -0.05 0.04 -0.04 3.93 3.81 1djoA1 ILE 1175 H -0.14 0.41 0.22 -0.55 8.25 8.19 1djoA1 ILE 1175 HA -0.06 0.15 0.94 -0.75 4.18 4.46 1djoA1 ILE 1175 HB -0.04 -0.04 -0.08 -0.04 1.89 1.69 1djoA1 ILE 1175 HG12 -0.04 0.06 -0.15 -0.04 1.49 1.32 1djoA1 ILE 1175 HG13 -0.06 -0.06 -0.35 -0.04 1.21 0.70 1djoA1 ILE 1175 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.80 1djoA1 ILE 1175 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.73 1djoA1 ASN 1176 H -0.04 0.16 0.11 -0.55 8.53 8.21 1djoA1 ASN 1176 HA -0.03 0.12 0.65 -0.75 4.76 4.75 1djoA1 ASN 1176 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1djoA1 ASN 1176 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 1djoA1 ASN 1176 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.94 1djoA1 ASN 1176 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 1djoA1 ILE 1177 H 0.01 0.13 0.11 -0.55 8.25 7.95 1djoA1 ILE 1177 HA 0.03 0.04 0.41 -0.75 4.18 3.90 1djoA1 ILE 1177 HB 0.00 0.19 0.11 -0.04 1.89 2.15 1djoA1 ILE 1177 HG12 0.02 0.00 0.00 -0.04 1.49 1.47 1djoA1 ILE 1177 HG13 0.00 -0.12 -0.29 -0.04 1.21 0.76 1djoA1 ILE 1177 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1djoA1 ILE 1177 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.80 1djoA1 LYS 1178 H -0.00 0.56 -0.04 -0.55 8.42 8.38 1djoA1 LYS 1178 HA 0.01 0.07 0.42 -0.75 4.32 4.06 1djoA1 LYS 1178 HB2 -0.00 0.04 -0.10 -0.04 1.87 1.77 1djoA1 LYS 1178 HB3 0.00 -0.10 0.03 -0.04 1.79 1.69 1djoA1 LYS 1178 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1djoA1 LYS 1178 HG3 -0.00 0.05 0.09 -0.04 1.46 1.55 1djoA1 LYS 1178 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1djoA1 LYS 1178 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 1djoA1 LYS 1178 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.83 1djoA1 LYS 1178 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1djoA1 THR 1179 H 0.02 0.18 0.16 -0.55 8.28 8.09 1djoA1 THR 1179 HA 0.05 0.05 0.49 -0.75 4.39 4.22 1djoA1 THR 1179 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1djoA1 THR 1179 HG23 0.01 0.00 0.10 -0.04 1.22 1.30 1djoA1 GLU 1180 H 0.02 0.08 -0.30 -0.55 8.60 7.85 1djoA1 GLU 1180 HA 0.05 0.16 0.57 -0.75 4.29 4.32 1djoA1 GLU 1180 HB2 0.01 0.11 0.11 -0.04 2.09 2.29 1djoA1 GLU 1180 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1djoA1 GLU 1180 HG2 -0.00 0.02 -0.30 -0.04 2.34 2.02 1djoA1 GLU 1180 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.34 1djoA1 ALA 1181 H 0.07 0.19 -0.92 -0.55 8.40 7.19 1djoA1 ALA 1181 HA -0.05 0.01 0.29 -0.75 4.34 3.83 1djoA1 ALA 1181 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 1djoA1 PHE 1182 H 0.30 0.07 -0.31 -0.55 8.34 7.85 1djoA1 PHE 1182 HA -0.01 0.25 0.87 -0.75 4.62 4.97 1djoA1 PHE 1182 HB2 -0.00 -0.02 -0.02 -0.04 3.15 3.07 1djoA1 PHE 1182 HB3 -0.00 0.05 -0.19 -0.04 3.06 2.87 1djoA1 PHE 1182 HD2 0.00 0.03 -0.27 -0.04 7.28 7.00 1djoA1 PHE 1182 HE2 0.01 -0.08 -0.16 -0.04 7.38 7.11 1djoA1 PHE 1182 HZ 0.03 0.06 0.02 -0.04 7.32 7.38 1djoA1 LYS 1183 H -0.01 0.63 0.46 -0.55 8.42 8.94 1djoA1 LYS 1183 HA 0.03 0.17 0.84 -0.75 4.32 4.61 1djoA1 LYS 1183 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 1djoA1 LYS 1183 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1djoA1 LYS 1183 HG2 -0.02 0.01 -0.50 -0.04 1.46 0.90 1djoA1 LYS 1183 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 1djoA1 LYS 1183 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1djoA1 LYS 1183 HD3 0.01 0.16 0.03 -0.04 1.68 1.84 1djoA1 LYS 1183 HE2 -0.01 0.21 -0.05 -0.04 2.99 3.10 1djoA1 LYS 1183 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 1djoA1 SER 1184 H -0.01 0.28 0.16 -0.55 8.46 8.34 1djoA1 SER 1184 HA -0.04 0.33 0.87 -0.75 4.49 4.91 1djoA1 SER 1184 HB2 0.06 0.00 -0.24 -0.04 3.95 3.73 1djoA1 SER 1184 HB3 0.04 0.02 -0.11 -0.04 3.93 3.85 1djoA1 ALA 1185 H -0.27 0.27 0.14 -0.55 8.40 7.99 1djoA1 ALA 1185 HA -0.36 0.15 0.48 -0.75 4.34 3.85 1djoA1 ALA 1185 HB3 -0.91 0.00 0.06 -0.04 1.41 0.52 1djoA1 TRP 1186 H -0.23 0.02 -0.32 -0.55 7.97 6.90 1djoA1 TRP 1186 HA 0.03 0.19 0.79 -0.75 4.62 4.87 1djoA1 TRP 1186 HB2 0.03 0.02 -0.01 -0.04 3.23 3.23 1djoA1 TRP 1186 HB3 0.03 0.04 0.12 -0.04 3.23 3.38 1djoA1 TRP 1186 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 1djoA1 TRP 1186 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 1djoA1 TRP 1186 HE3 0.03 0.06 -0.01 -0.04 7.59 7.63 1djoA1 TRP 1186 HZ2 0.03 0.07 -0.08 -0.04 7.44 7.43 1djoA1 TRP 1186 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.12 1djoA1 TRP 1186 HH2 0.14 -0.07 -0.05 -0.04 7.19 7.17 1djoA1 GLY 1187 H -0.00 0.30 -0.42 -0.55 8.43 7.75 1djoA1 GLY 1187 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1djoA1 GLY 1187 HA3 0.07 0.16 0.45 -0.51 4.01 4.18 1djoA1 PRO 1188 HA 0.06 -0.03 0.65 -0.51 4.44 4.60 1djoA1 PRO 1188 HB2 0.01 0.14 0.13 -0.04 2.28 2.51 1djoA1 PRO 1188 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1djoA1 PRO 1188 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 1djoA1 PRO 1188 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1djoA1 PRO 1188 HD2 0.01 0.12 0.22 -0.04 3.68 3.98 1djoA1 PRO 1188 HD3 0.01 0.06 0.16 -0.04 3.65 3.84 1djoA1 LEU 1189 H 0.05 0.42 0.41 -0.55 8.37 8.71 1djoA1 LEU 1189 HA 0.19 0.10 0.59 -0.75 4.35 4.47 1djoA1 LEU 1189 HB2 0.07 0.03 0.03 -0.04 1.64 1.73 1djoA1 LEU 1189 HB3 0.45 0.12 0.07 -0.04 1.64 2.24 1djoA1 LEU 1189 HG 0.14 -0.18 -0.02 -0.04 1.64 1.55 1djoA1 LEU 1189 HD13 0.27 0.01 -0.09 -0.04 0.93 1.08 1djoA1 LEU 1189 HD23 0.18 0.02 -0.24 -0.04 0.89 0.82 1djoA1 GLY 1190 H -0.05 0.30 0.18 -0.55 8.43 8.32 1djoA1 GLY 1190 HA2 0.33 0.04 0.43 -0.51 4.01 4.29 1djoA1 GLY 1190 HA3 -0.24 0.20 0.61 -0.51 4.01 4.06 1djoA1 MET 1191 H -0.01 0.60 0.39 -0.55 8.47 8.90 1djoA1 MET 1191 HA -0.04 0.04 0.93 -0.75 4.52 4.69 1djoA1 MET 1191 HB2 0.12 -0.06 0.01 -0.04 2.15 2.19 1djoA1 MET 1191 HB3 0.03 0.07 0.08 -0.04 2.03 2.17 1djoA1 MET 1191 HG2 -0.01 0.07 0.07 -0.04 2.63 2.72 1djoA1 MET 1191 HG3 0.01 -0.05 -0.35 -0.04 2.56 2.13 1djoA1 MET 1191 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.01 1djoA1 VAL 1192 H 0.00 0.62 0.07 -0.55 8.24 8.38 1djoA1 VAL 1192 HA 0.05 0.39 1.01 -0.75 4.13 4.82 1djoA1 VAL 1192 HB 0.01 -0.14 -0.07 -0.04 2.12 1.87 1djoA1 VAL 1192 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 1djoA1 VAL 1192 HG23 -0.09 0.01 -0.42 -0.04 0.95 0.41 1djoA1 VAL 1193 H 0.22 0.67 0.12 -0.55 8.24 8.70 1djoA1 VAL 1193 HA 0.08 0.09 0.91 -0.75 4.13 4.46 1djoA1 VAL 1193 HB 0.11 0.04 -0.01 -0.04 2.12 2.22 1djoA1 VAL 1193 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 1djoA1 VAL 1193 HG23 0.00 0.00 -0.24 -0.04 0.95 0.67 1djoA1 GLU 1194 H 0.09 0.13 0.08 -0.55 8.60 8.35 1djoA1 GLU 1194 HA 0.12 0.00 0.32 -0.75 4.29 3.98 1djoA1 GLU 1194 HB2 0.09 0.11 -0.01 -0.04 2.09 2.24 1djoA1 GLU 1194 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 1djoA1 GLU 1194 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 1djoA1 GLU 1194 HG3 0.05 -0.04 -0.09 -0.04 2.34 2.21 1djoA1 GLY 1195 H 0.22 0.02 -0.26 -0.55 8.43 7.86 1djoA1 GLY 1195 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 1djoA1 GLY 1195 HA3 0.09 0.11 0.32 -0.51 4.01 4.02 1djoA1 LYS 1196 H 0.09 0.54 -0.59 -0.55 8.42 7.90 1djoA1 LYS 1196 HA -0.07 0.19 0.85 -0.75 4.32 4.53 1djoA1 LYS 1196 HB2 0.10 0.11 0.08 -0.04 1.87 2.11 1djoA1 LYS 1196 HB3 -0.44 0.01 -0.08 -0.04 1.79 1.25 1djoA1 LYS 1196 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.37 1djoA1 LYS 1196 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1djoA1 LYS 1196 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1djoA1 LYS 1196 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.53 1djoA1 LYS 1196 HE2 -0.20 -0.02 0.04 -0.04 2.99 2.76 1djoA1 LYS 1196 HE3 -0.56 0.08 0.01 -0.04 2.99 2.48 1djoA1 SER 1197 H -0.20 0.18 0.17 -0.55 8.46 8.07 1djoA1 SER 1197 HA -0.14 0.25 1.00 -0.75 4.49 4.84 1djoA1 SER 1197 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 1djoA1 SER 1197 HB3 -0.23 0.03 -0.09 -0.04 3.93 3.59 1djoA1 TYR 1198 H -0.09 0.69 0.31 -0.55 8.29 8.65 1djoA1 TYR 1198 HA -0.10 0.16 0.94 -0.75 4.56 4.80 1djoA1 TYR 1198 HB2 0.01 -0.09 0.12 -0.04 3.06 3.06 1djoA1 TYR 1198 HB3 -0.21 0.05 -0.01 -0.04 2.98 2.77 1djoA1 TYR 1198 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 1djoA1 TYR 1198 HE2 0.01 0.02 -0.09 -0.04 6.85 6.74 1djoA1 TRP 1199 H 0.09 0.18 0.14 -0.55 7.97 7.84 1djoA1 TRP 1199 HA -0.00 0.16 1.04 -0.75 4.62 5.06 1djoA1 TRP 1199 HB2 -0.10 -0.03 0.08 -0.04 3.23 3.14 1djoA1 TRP 1199 HB3 -0.03 0.12 0.02 -0.04 3.23 3.30 1djoA1 TRP 1199 HD1 -0.10 -0.02 -0.12 -0.04 7.22 6.94 1djoA1 TRP 1199 HE1 -0.06 -0.06 -0.22 -0.04 10.20 9.82 1djoA1 TRP 1199 HE3 0.02 0.19 0.04 -0.04 7.59 7.81 1djoA1 TRP 1199 HZ2 -0.02 -0.03 -0.17 -0.04 7.44 7.18 1djoA1 TRP 1199 HZ3 0.01 -0.02 -0.05 -0.04 7.13 7.03 1djoA1 TRP 1199 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.05 1djoA1 PHE 1200 H 0.35 0.61 0.51 -0.55 8.34 9.26 1djoA1 PHE 1200 HA 0.14 0.15 0.97 -0.75 4.62 5.13 1djoA1 PHE 1200 HB2 0.08 0.09 -0.02 -0.04 3.15 3.25 1djoA1 PHE 1200 HB3 0.08 -0.04 0.06 -0.04 3.06 3.11 1djoA1 PHE 1200 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1djoA1 PHE 1200 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.24 1djoA1 PHE 1200 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.13 1djoA1 ARG 1201 H 0.34 0.40 0.42 -0.55 8.46 9.07 1djoA1 ARG 1201 HA 0.17 0.14 0.86 -0.75 4.34 4.75 1djoA1 ARG 1201 HB2 0.20 0.01 0.10 -0.04 1.90 2.17 1djoA1 ARG 1201 HB3 0.15 0.02 0.01 -0.04 1.80 1.95 1djoA1 ARG 1201 HG2 0.18 -0.06 -0.30 -0.04 1.67 1.44 1djoA1 ARG 1201 HG3 0.14 0.07 -0.04 -0.04 1.67 1.80 1djoA1 ARG 1201 HD2 0.11 -0.04 0.04 -0.04 3.22 3.29 1djoA1 ARG 1201 HD3 0.12 -0.05 0.17 -0.04 3.22 3.42 1djoA1 LEU 1202 H 0.10 0.19 0.18 -0.55 8.37 8.30 1djoA1 LEU 1202 HA 0.10 0.21 0.92 -0.75 4.35 4.83 1djoA1 LEU 1202 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 1djoA1 LEU 1202 HB3 0.00 0.14 0.07 -0.04 1.64 1.82 1djoA1 LEU 1202 HG 0.03 -0.10 -0.22 -0.04 1.64 1.31 1djoA1 LEU 1202 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1djoA1 LEU 1202 HD23 -0.10 0.06 -0.06 -0.04 0.89 0.75 1djoA1 PRO 1203 HA 0.07 -0.04 0.47 -0.51 4.44 4.42 1djoA1 PRO 1203 HB2 0.12 0.11 -0.02 -0.04 2.28 2.45 1djoA1 PRO 1203 HB3 0.06 -0.07 0.12 -0.04 2.02 2.09 1djoA1 PRO 1203 HG2 -0.08 0.26 0.14 -0.04 2.03 2.31 1djoA1 PRO 1203 HG3 0.06 -0.04 0.11 -0.04 2.03 2.12 1djoA1 PRO 1203 HD2 0.02 0.15 0.22 -0.04 3.68 4.03 1djoA1 PRO 1203 HD3 0.05 0.14 0.29 -0.04 3.65 4.08 1djoA1 ALA 1204 H 0.02 -0.03 0.22 -0.55 8.40 8.07 1djoA1 ALA 1204 HA -0.00 0.25 0.90 -0.75 4.34 4.73 1djoA1 ALA 1204 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.35 1djoA1 LYS 1205 H 0.05 -0.08 0.12 -0.55 8.42 7.95 1djoA1 LYS 1205 HA -0.04 0.22 0.83 -0.75 4.32 4.58 1djoA1 LYS 1205 HB2 0.08 -0.06 0.04 -0.04 1.87 1.90 1djoA1 LYS 1205 HB3 0.06 0.09 0.04 -0.04 1.79 1.94 1djoA1 LYS 1205 HG2 -0.03 -0.15 -0.09 -0.04 1.46 1.15 1djoA1 LYS 1205 HG3 0.04 -0.03 -0.08 -0.04 1.46 1.35 1djoA1 LYS 1205 HD2 0.06 -0.07 -0.39 -0.04 1.69 1.26 1djoA1 LYS 1205 HD3 -0.02 0.13 -0.12 -0.04 1.68 1.63 1djoA1 LYS 1205 HE2 -0.10 -0.05 -0.10 -0.04 2.99 2.71 1djoA1 LYS 1205 HE3 0.05 -0.08 -0.11 -0.04 2.99 2.81 1djoA1 ARG 1206 H -0.22 0.53 0.30 -0.55 8.46 8.52 1djoA1 ARG 1206 HA -0.24 0.01 0.33 -0.75 4.34 3.70 1djoA1 ARG 1206 HB2 -1.20 -0.07 -0.01 -0.04 1.90 0.58 1djoA1 ARG 1206 HB3 -0.44 0.08 -0.08 -0.04 1.80 1.32 1djoA1 ARG 1206 HG2 -0.26 -0.00 0.04 -0.04 1.67 1.41 1djoA1 ARG 1206 HG3 -0.35 0.12 0.15 -0.04 1.67 1.55 1djoA1 ARG 1206 HD2 -0.23 -0.05 0.02 -0.04 3.22 2.92 1djoA1 ARG 1206 HD3 -0.75 -0.09 -0.04 -0.04 3.22 2.30 1djoA1 HIS 1207 H -0.36 0.20 0.11 -0.55 8.41 7.81 1djoA1 HIS 1207 HA 0.12 0.21 0.57 -0.75 4.63 4.78 1djoA1 HIS 1207 HB2 0.07 -0.11 0.19 -0.04 3.26 3.38 1djoA1 HIS 1207 HB3 0.08 0.11 -0.19 -0.04 3.20 3.16 1djoA1 HIS 1207 HD2 0.01 0.23 -0.12 -0.04 6.97 7.04 1djoA1 HIS 1207 HE1 -0.02 0.01 -0.29 -0.04 7.75 7.40 1djoA1 THR 1208 H 0.20 0.60 0.29 -0.55 8.28 8.82 1djoA1 THR 1208 HA 0.08 0.19 0.30 -0.75 4.39 4.21 1djoA1 THR 1208 HB 0.08 0.06 0.36 -0.04 4.32 4.78 1djoA1 THR 1208 HG23 0.10 -0.01 0.19 -0.04 1.22 1.47 1djoA1 VAL 1209 H 0.06 0.12 0.12 -0.55 8.24 7.98 1djoA1 VAL 1209 HA -0.01 0.02 0.28 -0.75 4.13 3.67 1djoA1 VAL 1209 HB -0.03 0.02 -0.02 -0.04 2.12 2.05 1djoA1 VAL 1209 HG13 0.01 0.03 -0.24 -0.04 0.97 0.73 1djoA1 VAL 1209 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 1djoA1 ASN 1210 H -0.15 0.43 -0.14 -0.55 8.53 8.12 1djoA1 ASN 1210 HA -0.08 0.19 0.88 -0.75 4.76 5.00 1djoA1 ASN 1210 HB2 -0.15 -0.05 0.17 -0.04 2.88 2.81 1djoA1 ASN 1210 HB3 -0.13 -0.03 0.03 -0.04 2.79 2.62 1djoA1 ASN 1210 HD21 -0.52 0.04 -0.03 -0.04 7.03 6.48 1djoA1 ASN 1210 HD22 -0.20 -0.03 -0.03 -0.04 7.74 7.45 1djoA1 SER 1211 H -0.01 0.65 -0.37 -0.55 8.46 8.18 1djoA1 SER 1211 HA 0.14 -0.02 0.53 -0.75 4.49 4.39 1djoA1 SER 1211 HB2 0.19 -0.13 -0.20 -0.04 3.95 3.77 1djoA1 SER 1211 HB3 0.08 0.27 -0.03 -0.04 3.93 4.21 1djoA1 GLU 1212 H -0.08 0.10 0.10 -0.55 8.60 8.17 1djoA1 GLU 1212 HA -0.15 0.17 0.54 -0.75 4.29 4.10 1djoA1 GLU 1212 HB2 -0.25 -0.02 0.11 -0.04 2.09 1.89 1djoA1 GLU 1212 HB3 -0.17 0.01 0.04 -0.04 1.99 1.84 1djoA1 GLU 1212 HG2 -1.20 -0.02 -0.03 -0.04 2.34 1.04 1djoA1 GLU 1212 HG3 -1.08 0.01 -0.18 -0.04 2.34 1.04 1djoA1 PHE 1213 H -0.09 0.12 -0.36 -0.55 8.34 7.45 1djoA1 PHE 1213 HA -0.05 0.15 0.80 -0.75 4.62 4.77 1djoA1 PHE 1213 HB2 -0.13 0.25 -0.07 -0.04 3.15 3.16 1djoA1 PHE 1213 HB3 -0.12 -0.05 -0.10 -0.04 3.06 2.75 1djoA1 PHE 1213 HD2 -0.19 0.09 -0.08 -0.04 7.28 7.05 1djoA1 PHE 1213 HE2 -0.69 0.02 -0.05 -0.04 7.38 6.61 1djoA1 PHE 1213 HZ -0.30 -0.03 -0.05 -0.04 7.32 6.90 1djoA1 ASP 1214 H 0.09 0.21 0.05 -0.55 8.40 8.20 1djoA1 ASP 1214 HA 0.01 0.31 0.86 -0.75 4.63 5.06 1djoA1 ASP 1214 HB2 0.01 0.17 -0.26 -0.04 2.71 2.59 1djoA1 ASP 1214 HB3 0.02 -0.04 0.06 -0.04 2.70 2.69 1djoA1 ILE 1215 H -0.03 0.64 0.22 -0.55 8.25 8.53 1djoA1 ILE 1215 HA -0.01 0.05 0.33 -0.75 4.18 3.80 1djoA1 ILE 1215 HB -0.08 0.00 -0.01 -0.04 1.89 1.76 1djoA1 ILE 1215 HG12 0.05 -0.06 -0.41 -0.04 1.49 1.02 1djoA1 ILE 1215 HG13 0.04 0.05 -0.12 -0.04 1.21 1.14 1djoA1 ILE 1215 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.85 1djoA1 ILE 1215 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 1djoA1 LYS 1216 H 0.01 0.07 -0.40 -0.55 8.42 7.54 1djoA1 LYS 1216 HA 0.02 0.10 0.44 -0.75 4.32 4.12 1djoA1 LYS 1216 HB2 0.01 0.00 -0.01 -0.04 1.87 1.83 1djoA1 LYS 1216 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 1djoA1 LYS 1216 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1djoA1 LYS 1216 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1djoA1 LYS 1216 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1djoA1 LYS 1216 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1djoA1 LYS 1216 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1djoA1 LYS 1216 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1djoA1 GLN 1217 H 0.02 0.54 -0.26 -0.55 8.47 8.21 1djoA1 GLN 1217 HA 0.02 0.15 0.76 -0.75 4.36 4.53 1djoA1 GLN 1217 HB2 0.03 0.07 0.07 -0.04 2.15 2.28 1djoA1 GLN 1217 HB3 0.02 -0.02 0.16 -0.04 2.02 2.14 1djoA1 GLN 1217 HG2 0.01 -0.11 -0.09 -0.04 2.40 2.17 1djoA1 GLN 1217 HG3 0.01 0.02 -0.00 -0.04 2.39 2.38 1djoA1 GLN 1217 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.84 1djoA1 GLN 1217 HE22 0.01 -0.05 -0.16 -0.04 7.69 7.45 1djoA1 ILE 1218 H 0.03 0.33 -0.37 -0.55 8.25 7.68 1djoA1 ILE 1218 HA 0.03 0.15 0.97 -0.75 4.18 4.58 1djoA1 ILE 1218 HB 0.04 -0.00 0.10 -0.04 1.89 1.99 1djoA1 ILE 1218 HG12 0.03 0.09 -0.08 -0.04 1.49 1.49 1djoA1 ILE 1218 HG13 0.04 0.02 -0.28 -0.04 1.21 0.95 1djoA1 ILE 1218 HG23 0.07 0.00 -0.26 -0.04 0.93 0.71 1djoA1 ILE 1218 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.63 1djoA1 SER 1219 H 0.02 0.17 0.14 -0.55 8.46 8.25 1djoA1 SER 1219 HA 0.03 0.17 0.70 -0.75 4.49 4.63 1djoA1 SER 1219 HB2 0.02 -0.00 0.07 -0.04 3.95 3.99 1djoA1 SER 1219 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1djoA1 SER 1220 H 0.02 0.21 0.13 -0.55 8.46 8.28 1djoA1 SER 1220 HA 0.01 0.10 0.60 -0.75 4.49 4.45 1djoA1 SER 1220 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1djoA1 SER 1220 HB3 0.01 0.04 -0.17 -0.04 3.93 3.77 1djoA1 LEU 1221 H -0.00 0.11 0.09 -0.55 8.37 8.02 1djoA1 LEU 1221 HA 0.01 0.31 0.91 -0.75 4.35 4.82 1djoA1 LEU 1221 HB2 -0.03 -0.14 0.04 -0.04 1.64 1.47 1djoA1 LEU 1221 HB3 -0.02 0.13 -0.05 -0.04 1.64 1.66 1djoA1 LEU 1221 HG -0.04 -0.06 -0.09 -0.04 1.64 1.41 1djoA1 LEU 1221 HD13 0.09 0.05 -0.19 -0.04 0.93 0.84 1djoA1 LEU 1221 HD23 0.02 -0.05 -0.27 -0.04 0.89 0.55 1djoA1 PRO 1222 HA 0.00 0.04 0.48 -0.51 4.44 4.45 1djoA1 PRO 1222 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 1djoA1 PRO 1222 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1djoA1 PRO 1222 HG2 -0.01 -0.10 0.01 -0.04 2.03 1.90 1djoA1 PRO 1222 HG3 -0.00 0.13 -0.03 -0.04 2.03 2.08 1djoA1 PRO 1222 HD2 -0.01 0.07 0.13 -0.04 3.68 3.84 1djoA1 PRO 1222 HD3 -0.00 0.19 0.05 -0.04 3.65 3.85 1djoA1 GLN 1223 H -0.00 0.17 0.18 -0.55 8.47 8.27 1djoA1 GLN 1223 HA -0.01 0.04 0.54 -0.75 4.36 4.18 1djoA1 GLN 1223 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 1djoA1 GLN 1223 HB3 0.00 0.15 0.06 -0.04 2.02 2.19 1djoA1 GLN 1223 HG2 -0.00 -0.07 -0.35 -0.04 2.40 1.93 1djoA1 GLN 1223 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1djoA1 GLN 1223 HE21 -0.00 0.30 -0.15 -0.04 6.97 7.08 1djoA1 GLN 1223 HE22 -0.00 -0.11 -0.21 -0.04 7.69 7.33 1djoA1 VAL 1224 H -0.00 0.23 0.19 -0.55 8.24 8.10 1djoA1 VAL 1224 HA 0.01 0.19 0.93 -0.75 4.13 4.50 1djoA1 VAL 1224 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1djoA1 VAL 1224 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.73 1djoA1 VAL 1224 HG23 0.01 0.02 -0.38 -0.04 0.95 0.57 1djoA1 ASP 1225 H 0.00 0.48 0.27 -0.55 8.40 8.60 1djoA1 ASP 1225 HA -0.00 0.20 0.97 -0.75 4.63 5.04 1djoA1 ASP 1225 HB2 -0.01 0.03 -0.00 -0.04 2.71 2.68 1djoA1 ASP 1225 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 1djoA1 ILE 1226 H -0.01 0.21 0.16 -0.55 8.25 8.06 1djoA1 ILE 1226 HA -0.01 0.21 1.07 -0.75 4.18 4.70 1djoA1 ILE 1226 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 1djoA1 ILE 1226 HG12 0.04 0.08 -0.24 -0.04 1.49 1.32 1djoA1 ILE 1226 HG13 0.02 -0.07 -0.34 -0.04 1.21 0.78 1djoA1 ILE 1226 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 1djoA1 ILE 1226 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1djoA1 ALA 1227 H -0.07 0.71 0.30 -0.55 8.40 8.79 1djoA1 ALA 1227 HA -0.14 0.13 0.87 -0.75 4.34 4.44 1djoA1 ALA 1227 HB3 -0.79 0.01 -0.07 -0.04 1.41 0.51 1djoA1 TYR 1228 H 0.12 0.13 0.13 -0.55 8.29 8.13 1djoA1 TYR 1228 HA 0.06 0.16 0.76 -0.75 4.56 4.79 1djoA1 TYR 1228 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 1djoA1 TYR 1228 HB3 0.13 -0.03 -0.00 -0.04 2.98 3.04 1djoA1 TYR 1228 HD2 0.02 -0.06 -0.12 -0.04 7.15 6.96 1djoA1 TYR 1228 HE2 -0.13 -0.03 0.01 -0.04 6.85 6.65 1djoA1 SER 1229 H -0.28 0.58 0.24 -0.55 8.46 8.46 1djoA1 SER 1229 HA 0.08 0.12 0.93 -0.75 4.49 4.87 1djoA1 SER 1229 HB2 0.16 0.01 -0.21 -0.04 3.95 3.87 1djoA1 SER 1229 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 1djoA1 TYR 1230 H -0.30 0.26 0.20 -0.55 8.29 7.90 1djoA1 TYR 1230 HA 0.10 0.08 0.51 -0.75 4.56 4.50 1djoA1 TYR 1230 HB2 0.09 -0.05 0.11 -0.04 3.06 3.17 1djoA1 TYR 1230 HB3 0.13 0.16 -0.10 -0.04 2.98 3.13 1djoA1 TYR 1230 HD2 0.15 0.07 -0.50 -0.04 7.15 6.83 1djoA1 TYR 1230 HE2 0.10 0.08 -0.11 -0.04 6.85 6.88 1djoA1 GLY 1231 H 0.22 0.16 0.13 -0.55 8.43 8.40 1djoA1 GLY 1231 HA2 0.03 -0.01 0.46 -0.51 4.01 3.98 1djoA1 GLY 1231 HA3 0.10 0.09 0.36 -0.51 4.01 4.04 1djoA1 ASN 1232 H -0.01 0.09 0.24 -0.55 8.53 8.29 1djoA1 ASN 1232 HA -0.02 0.01 0.35 -0.75 4.76 4.35 1djoA1 ASN 1232 HB2 0.05 -0.07 -0.32 -0.04 2.88 2.50 1djoA1 ASN 1232 HB3 0.08 0.12 0.17 -0.04 2.79 3.12 1djoA1 ASN 1232 HD21 0.03 -0.00 0.04 -0.04 7.03 7.05 1djoA1 ASN 1232 HD22 0.06 0.02 0.05 -0.04 7.74 7.83 1djoA1 VAL 1233 H -0.26 0.22 -0.13 -0.55 8.24 7.53 1djoA1 VAL 1233 HA -0.35 0.08 0.46 -0.75 4.13 3.57 1djoA1 VAL 1233 HB -1.16 -0.04 0.10 -0.04 2.12 0.97 1djoA1 VAL 1233 HG13 -0.13 -0.02 0.04 -0.04 0.97 0.82 1djoA1 VAL 1233 HG23 -0.08 0.08 0.08 -0.04 0.95 0.99 1djoA1 THR 1234 H -0.00 0.11 0.22 -0.55 8.28 8.06 1djoA1 THR 1234 HA -0.01 0.25 0.84 -0.75 4.39 4.71 1djoA1 THR 1234 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 1djoA1 THR 1234 HG23 0.02 0.07 -0.04 -0.04 1.22 1.22 1djoA1 ASP 1235 H 0.01 0.26 0.12 -0.55 8.40 8.25 1djoA1 ASP 1235 HA 0.10 0.14 0.55 -0.75 4.63 4.66 1djoA1 ASP 1235 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 1djoA1 ASP 1235 HB3 -0.07 0.07 0.15 -0.04 2.70 2.80 1djoA1 THR 1236 H 0.08 0.03 -0.47 -0.55 8.28 7.38 1djoA1 THR 1236 HA 0.06 0.10 0.29 -0.75 4.39 4.09 1djoA1 THR 1236 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 1djoA1 THR 1236 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1djoA1 ALA 1237 H 0.10 0.15 -0.08 -0.55 8.40 8.01 1djoA1 ALA 1237 HA 0.01 0.09 0.40 -0.75 4.34 4.08 1djoA1 ALA 1237 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 1djoA1 TYR 1238 H 0.25 0.09 -0.33 -0.55 8.29 7.75 1djoA1 TYR 1238 HA 0.00 0.05 0.31 -0.75 4.56 4.16 1djoA1 TYR 1238 HB2 -0.02 0.09 0.08 -0.04 3.06 3.17 1djoA1 TYR 1238 HB3 -0.04 0.06 -0.09 -0.04 2.98 2.88 1djoA1 TYR 1238 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.03 1djoA1 TYR 1238 HE2 0.02 0.03 -0.12 -0.04 6.85 6.75 1djoA1 LYS 1239 H 0.13 0.49 -0.09 -0.55 8.42 8.40 1djoA1 LYS 1239 HA 0.06 0.09 0.42 -0.75 4.32 4.13 1djoA1 LYS 1239 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 1djoA1 LYS 1239 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 1djoA1 LYS 1239 HG2 0.04 0.04 -0.00 -0.04 1.46 1.50 1djoA1 LYS 1239 HG3 0.06 -0.01 0.02 -0.04 1.46 1.48 1djoA1 LYS 1239 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1djoA1 LYS 1239 HD3 0.03 0.03 -0.03 -0.04 1.68 1.66 1djoA1 LYS 1239 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 1djoA1 LYS 1239 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 1djoA1 ALA 1240 H 0.04 0.53 -0.06 -0.55 8.40 8.37 1djoA1 ALA 1240 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1djoA1 ALA 1240 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1djoA1 LEU 1241 H 0.01 0.51 -0.25 -0.55 8.37 8.09 1djoA1 LEU 1241 HA -0.00 0.01 0.34 -0.75 4.35 3.95 1djoA1 LEU 1241 HB2 -0.02 0.23 0.13 -0.04 1.64 1.93 1djoA1 LEU 1241 HB3 -0.01 -0.00 -0.12 -0.04 1.64 1.46 1djoA1 LEU 1241 HG -0.02 -0.09 -0.06 -0.04 1.64 1.43 1djoA1 LEU 1241 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1djoA1 LEU 1241 HD23 -0.08 0.04 -0.19 -0.04 0.89 0.61 1djoA1 ALA 1242 H 0.03 0.39 -0.19 -0.55 8.40 8.08 1djoA1 ALA 1242 HA 0.01 0.11 0.40 -0.75 4.34 4.10 1djoA1 ALA 1242 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1djoA1 GLN 1243 H 0.02 0.62 -0.16 -0.55 8.47 8.40 1djoA1 GLN 1243 HA 0.01 0.03 0.41 -0.75 4.36 4.06 1djoA1 GLN 1243 HB2 0.01 0.09 0.15 -0.04 2.15 2.35 1djoA1 GLN 1243 HB3 0.01 -0.07 0.05 -0.04 2.02 1.96 1djoA1 GLN 1243 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1djoA1 GLN 1243 HG3 0.02 0.21 0.05 -0.04 2.39 2.63 1djoA1 GLN 1243 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.85 1djoA1 GLN 1243 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1djoA1 ASN 1244 H 0.01 0.32 -0.49 -0.55 8.53 7.82 1djoA1 ASN 1244 HA 0.00 0.16 0.82 -0.75 4.76 4.98 1djoA1 ASN 1244 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 1djoA1 ASN 1244 HB3 0.00 -0.08 0.20 -0.04 2.79 2.87 1djoA1 ASN 1244 HD21 0.01 -0.12 -0.05 -0.04 7.03 6.83 1djoA1 ASN 1244 HD22 0.01 0.59 0.07 -0.04 7.74 8.36 1djoA1 GLY 1245 H 0.01 0.45 -0.48 -0.55 8.43 7.87 1djoA1 GLY 1245 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1djoA1 GLY 1245 HA3 0.00 0.11 0.81 -0.51 4.01 4.43 1djoA1 ALA 1246 H 0.00 0.36 -0.08 -0.55 8.40 8.14 1djoA1 ALA 1246 HA 0.00 -0.03 0.24 -0.75 4.34 3.80 1djoA1 ALA 1246 HB3 0.00 -0.01 -0.15 -0.04 1.41 1.21 1djoA1 LYS 1247 H 0.01 0.64 0.39 -0.55 8.42 8.90 1djoA1 LYS 1247 HA 0.01 0.15 0.67 -0.75 4.32 4.40 1djoA1 LYS 1247 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1djoA1 LYS 1247 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 1djoA1 LYS 1247 HG2 0.01 0.09 0.17 -0.04 1.46 1.68 1djoA1 LYS 1247 HG3 0.01 -0.09 0.10 -0.04 1.46 1.44 1djoA1 LYS 1247 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 1djoA1 LYS 1247 HD3 0.01 0.08 -0.05 -0.04 1.68 1.68 1djoA1 LYS 1247 HE2 0.01 -0.07 0.04 -0.04 2.99 2.92 1djoA1 LYS 1247 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1djoA1 ALA 1248 H 0.01 0.21 0.12 -0.55 8.40 8.18 1djoA1 ALA 1248 HA 0.00 0.22 0.68 -0.75 4.34 4.48 1djoA1 ALA 1248 HB3 0.02 0.00 -0.10 -0.04 1.41 1.29 1djoA1 LEU 1249 H -0.02 0.67 0.18 -0.55 8.37 8.65 1djoA1 LEU 1249 HA -0.00 0.21 0.95 -0.75 4.35 4.76 1djoA1 LEU 1249 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 1djoA1 LEU 1249 HB3 0.03 -0.07 -0.15 -0.04 1.64 1.41 1djoA1 LEU 1249 HG 0.01 0.06 -0.35 -0.04 1.64 1.32 1djoA1 LEU 1249 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 1djoA1 LEU 1249 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1djoA1 ILE 1250 H 0.01 0.73 0.36 -0.55 8.25 8.80 1djoA1 ILE 1250 HA 0.01 0.20 0.79 -0.75 4.18 4.41 1djoA1 ILE 1250 HB 0.03 -0.11 0.12 -0.04 1.89 1.88 1djoA1 ILE 1250 HG12 0.04 0.09 -0.19 -0.04 1.49 1.40 1djoA1 ILE 1250 HG13 0.07 -0.01 -0.18 -0.04 1.21 1.06 1djoA1 ILE 1250 HG23 0.04 0.01 -0.18 -0.04 0.93 0.77 1djoA1 ILE 1250 HD13 0.07 0.02 -0.32 -0.04 0.88 0.61 1djoA1 HIS 1251 H 0.06 0.91 0.32 -0.55 8.41 9.16 1djoA1 HIS 1251 HA 0.05 0.12 0.76 -0.75 4.63 4.80 1djoA1 HIS 1251 HB2 -0.01 -0.00 -0.07 -0.04 3.26 3.15 1djoA1 HIS 1251 HB3 -0.10 0.07 0.13 -0.04 3.20 3.25 1djoA1 HIS 1251 HD2 -0.07 0.06 -0.00 -0.04 6.97 6.91 1djoA1 HIS 1251 HE1 0.02 -0.14 -0.09 -0.04 7.75 7.50 1djoA1 ALA 1252 H -0.09 0.68 0.14 -0.55 8.40 8.58 1djoA1 ALA 1252 HA -0.17 0.05 0.35 -0.75 4.34 3.82 1djoA1 ALA 1252 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1djoA1 GLY 1253 H -0.58 0.57 -0.17 -0.55 8.43 7.71 1djoA1 GLY 1253 HA2 -0.41 -0.03 0.37 -0.51 4.01 3.42 1djoA1 GLY 1253 HA3 -0.41 0.22 0.18 -0.51 4.01 3.49 1djoA1 THR 1254 H -0.14 0.14 0.06 -0.55 8.28 7.80 1djoA1 THR 1254 HA -0.75 0.12 0.60 -0.75 4.39 3.61 1djoA1 THR 1254 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 1djoA1 THR 1254 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 1djoA1 GLY 1255 H -0.17 0.13 0.09 -0.55 8.43 7.94 1djoA1 GLY 1255 HA2 -0.07 0.09 0.31 -0.51 4.01 3.83 1djoA1 GLY 1255 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.76 1djoA1 ASN 1256 H -0.02 0.12 0.11 -0.55 8.53 8.19 1djoA1 ASN 1256 HA -0.01 0.21 0.54 -0.75 4.76 4.74 1djoA1 ASN 1256 HB2 -0.02 0.00 0.14 -0.04 2.88 2.97 1djoA1 ASN 1256 HB3 0.02 -0.04 0.25 -0.04 2.79 2.97 1djoA1 ASN 1256 HD21 -0.10 0.28 0.24 -0.04 7.03 7.40 1djoA1 ASN 1256 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.63 1djoA1 GLY 1257 H -0.05 0.50 -0.33 -0.55 8.43 8.00 1djoA1 GLY 1257 HA2 -0.05 0.23 0.30 -0.51 4.01 3.98 1djoA1 GLY 1257 HA3 0.07 -0.00 0.31 -0.51 4.01 3.87 1djoA1 SER 1258 H 0.01 0.15 -0.53 -0.55 8.46 7.55 1djoA1 SER 1258 HA 0.08 0.04 0.22 -0.75 4.49 4.08 1djoA1 SER 1258 HB2 0.01 -0.09 -0.13 -0.04 3.95 3.71 1djoA1 SER 1258 HB3 0.03 0.02 -0.09 -0.04 3.93 3.85 1djoA1 VAL 1259 H 0.07 0.24 0.10 -0.55 8.24 8.10 1djoA1 VAL 1259 HA 0.05 0.13 0.86 -0.75 4.13 4.41 1djoA1 VAL 1259 HB 0.02 -0.00 -0.00 -0.04 2.12 2.10 1djoA1 VAL 1259 HG13 -0.27 0.03 -0.16 -0.04 0.97 0.53 1djoA1 VAL 1259 HG23 -0.38 0.04 -0.15 -0.04 0.95 0.41 1djoA1 SER 1260 H -0.02 0.13 0.07 -0.55 8.46 8.09 1djoA1 SER 1260 HA -0.01 0.13 0.45 -0.75 4.49 4.31 1djoA1 SER 1260 HB2 -0.03 0.08 0.12 -0.04 3.95 4.07 1djoA1 SER 1260 HB3 -0.06 0.03 0.12 -0.04 3.93 3.98 1djoA1 SER 1261 H -0.01 0.20 0.21 -0.55 8.46 8.32 1djoA1 SER 1261 HA -0.00 0.13 0.43 -0.75 4.49 4.29 1djoA1 SER 1261 HB2 -0.01 0.06 0.11 -0.04 3.95 4.08 1djoA1 SER 1261 HB3 -0.00 0.07 0.16 -0.04 3.93 4.12 1djoA1 ARG 1262 H -0.03 -0.00 -0.41 -0.55 8.46 7.46 1djoA1 ARG 1262 HA -0.02 0.18 0.53 -0.75 4.34 4.26 1djoA1 ARG 1262 HB2 -0.04 -0.00 0.02 -0.04 1.90 1.84 1djoA1 ARG 1262 HB3 -0.03 -0.00 0.04 -0.04 1.80 1.77 1djoA1 ARG 1262 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1djoA1 ARG 1262 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.54 1djoA1 ARG 1262 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1djoA1 ARG 1262 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.19 1djoA1 VAL 1263 H -0.08 0.37 -0.30 -0.55 8.24 7.69 1djoA1 VAL 1263 HA -0.14 0.13 0.81 -0.75 4.13 4.18 1djoA1 VAL 1263 HB -0.24 0.05 -0.02 -0.04 2.12 1.88 1djoA1 VAL 1263 HG13 -0.75 -0.00 -0.11 -0.04 0.97 0.06 1djoA1 VAL 1263 HG23 -0.13 -0.03 -0.34 -0.04 0.95 0.42 1djoA1 VAL 1264 H -0.04 0.28 -0.11 -0.55 8.24 7.82 1djoA1 VAL 1264 HA 0.10 0.02 0.27 -0.75 4.13 3.76 1djoA1 VAL 1264 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1djoA1 VAL 1264 HG13 0.09 0.00 -0.18 -0.04 0.97 0.85 1djoA1 VAL 1264 HG23 0.09 0.04 -0.09 -0.04 0.95 0.95 1djoA1 PRO 1265 HA 0.03 0.08 0.41 -0.51 4.44 4.45 1djoA1 PRO 1265 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1djoA1 PRO 1265 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 1djoA1 PRO 1265 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1djoA1 PRO 1265 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1djoA1 PRO 1265 HD2 -0.02 0.09 -0.41 -0.04 3.68 3.29 1djoA1 PRO 1265 HD3 -0.00 0.15 0.04 -0.04 3.65 3.80 1djoA1 ALA 1266 H -0.04 0.23 -0.34 -0.55 8.40 7.72 1djoA1 ALA 1266 HA 0.00 0.08 0.46 -0.75 4.34 4.12 1djoA1 ALA 1266 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1djoA1 LEU 1267 H -0.05 0.43 -0.16 -0.55 8.37 8.04 1djoA1 LEU 1267 HA -0.08 0.04 0.41 -0.75 4.35 3.97 1djoA1 LEU 1267 HB2 -0.08 0.07 0.09 -0.04 1.64 1.68 1djoA1 LEU 1267 HB3 -0.17 0.03 -0.09 -0.04 1.64 1.36 1djoA1 LEU 1267 HG -0.60 0.03 -0.06 -0.04 1.64 0.97 1djoA1 LEU 1267 HD13 -0.49 0.01 -0.13 -0.04 0.93 0.28 1djoA1 LEU 1267 HD23 -0.81 -0.02 -0.16 -0.04 0.89 -0.14 1djoA1 GLN 1268 H 0.17 0.39 -0.22 -0.55 8.47 8.26 1djoA1 GLN 1268 HA 0.30 0.12 0.52 -0.75 4.36 4.55 1djoA1 GLN 1268 HB2 0.06 0.07 0.12 -0.04 2.15 2.37 1djoA1 GLN 1268 HB3 0.03 0.00 0.02 -0.04 2.02 2.03 1djoA1 GLN 1268 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 1djoA1 GLN 1268 HG3 0.18 0.23 -0.02 -0.04 2.39 2.74 1djoA1 GLN 1268 HE21 -0.12 -0.02 -0.05 -0.04 6.97 6.73 1djoA1 GLN 1268 HE22 -0.27 0.00 -0.06 -0.04 7.69 7.32 1djoA1 GLN 1269 H 0.06 0.42 -0.12 -0.55 8.47 8.29 1djoA1 GLN 1269 HA 0.04 0.05 0.46 -0.75 4.36 4.16 1djoA1 GLN 1269 HB2 0.02 -0.02 0.10 -0.04 2.15 2.22 1djoA1 GLN 1269 HB3 0.03 0.05 0.18 -0.04 2.02 2.24 1djoA1 GLN 1269 HG2 0.02 0.04 -0.35 -0.04 2.40 2.08 1djoA1 GLN 1269 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1djoA1 GLN 1269 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1djoA1 GLN 1269 HE22 0.01 0.02 -0.03 -0.04 7.69 7.66 1djoA1 LEU 1270 H 0.05 0.48 -0.17 -0.55 8.37 8.18 1djoA1 LEU 1270 HA 0.03 0.03 0.38 -0.75 4.35 4.04 1djoA1 LEU 1270 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 1djoA1 LEU 1270 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 1djoA1 LEU 1270 HG 0.02 0.14 0.03 -0.04 1.64 1.80 1djoA1 LEU 1270 HD13 0.04 -0.05 -0.22 -0.04 0.93 0.67 1djoA1 LEU 1270 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1djoA1 ARG 1271 H 0.13 0.34 -0.34 -0.55 8.46 8.03 1djoA1 ARG 1271 HA 0.09 0.37 0.45 -0.75 4.34 4.50 1djoA1 ARG 1271 HB2 0.36 -0.02 0.14 -0.04 1.90 2.35 1djoA1 ARG 1271 HB3 0.24 0.04 0.18 -0.04 1.80 2.21 1djoA1 ARG 1271 HG2 0.26 0.25 0.05 -0.04 1.67 2.19 1djoA1 ARG 1271 HG3 0.12 -0.07 -0.16 -0.04 1.67 1.51 1djoA1 ARG 1271 HD2 0.18 -0.06 0.12 -0.04 3.22 3.43 1djoA1 ARG 1271 HD3 0.21 0.18 0.12 -0.04 3.22 3.69 1djoA1 LYS 1272 H 0.07 0.44 -0.11 -0.55 8.42 8.27 1djoA1 LYS 1272 HA 0.04 0.02 0.43 -0.75 4.32 4.05 1djoA1 LYS 1272 HB2 0.03 0.09 0.19 -0.04 1.87 2.15 1djoA1 LYS 1272 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1djoA1 LYS 1272 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1djoA1 LYS 1272 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 1djoA1 LYS 1272 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 1djoA1 LYS 1272 HD3 0.02 0.04 -0.05 -0.04 1.68 1.65 1djoA1 LYS 1272 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1djoA1 LYS 1272 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1djoA1 ASN 1273 H 0.04 0.35 -0.43 -0.55 8.53 7.94 1djoA1 ASN 1273 HA 0.02 0.00 0.45 -0.75 4.76 4.48 1djoA1 ASN 1273 HB2 0.03 0.10 0.14 -0.04 2.88 3.11 1djoA1 ASN 1273 HB3 0.02 -0.04 0.09 -0.04 2.79 2.82 1djoA1 ASN 1273 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.86 1djoA1 ASN 1273 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.59 1djoA1 GLY 1274 H 0.04 0.51 -0.63 -0.55 8.43 7.81 1djoA1 GLY 1274 HA2 0.03 -0.01 0.28 -0.51 4.01 3.79 1djoA1 GLY 1274 HA3 0.02 0.10 0.79 -0.51 4.01 4.41 1djoA1 THR 1275 H 0.03 0.48 0.01 -0.55 8.28 8.25 1djoA1 THR 1275 HA 0.02 0.25 0.64 -0.75 4.39 4.55 1djoA1 THR 1275 HB 0.02 -0.11 -0.17 -0.04 4.32 4.02 1djoA1 THR 1275 HG23 0.00 0.01 -0.38 -0.04 1.22 0.81 1djoA1 GLN 1276 H 0.01 0.53 0.34 -0.55 8.47 8.81 1djoA1 GLN 1276 HA 0.03 0.09 0.48 -0.75 4.36 4.20 1djoA1 GLN 1276 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 1djoA1 GLN 1276 HB3 -0.00 -0.08 -0.03 -0.04 2.02 1.86 1djoA1 GLN 1276 HG2 0.02 0.20 0.13 -0.04 2.40 2.71 1djoA1 GLN 1276 HG3 0.03 -0.02 0.01 -0.04 2.39 2.36 1djoA1 GLN 1276 HE21 0.03 -0.06 0.01 -0.04 6.97 6.92 1djoA1 GLN 1276 HE22 0.03 0.08 0.06 -0.04 7.69 7.82 1djoA1 ILE 1277 H -0.03 0.22 0.19 -0.55 8.25 8.08 1djoA1 ILE 1277 HA -0.19 0.19 0.99 -0.75 4.18 4.42 1djoA1 ILE 1277 HB -0.80 -0.02 0.17 -0.04 1.89 1.20 1djoA1 ILE 1277 HG12 -0.12 0.22 -0.19 -0.04 1.49 1.37 1djoA1 ILE 1277 HG13 -0.44 0.03 -0.02 -0.04 1.21 0.74 1djoA1 ILE 1277 HG23 -1.09 -0.04 -0.17 -0.04 0.93 -0.41 1djoA1 ILE 1277 HD13 -0.16 0.01 -0.15 -0.04 0.88 0.53 1djoA1 ILE 1278 H -0.12 0.65 0.22 -0.55 8.25 8.45 1djoA1 ILE 1278 HA -0.17 0.31 0.99 -0.75 4.18 4.55 1djoA1 ILE 1278 HB -0.09 -0.02 0.03 -0.04 1.89 1.77 1djoA1 ILE 1278 HG12 -0.25 0.02 -0.27 -0.04 1.49 0.94 1djoA1 ILE 1278 HG13 -0.10 -0.07 -0.43 -0.04 1.21 0.58 1djoA1 ILE 1278 HG23 -0.40 -0.01 -0.38 -0.04 0.93 0.10 1djoA1 ILE 1278 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.63 1djoA1 ARG 1279 H -0.07 0.78 0.38 -0.55 8.46 8.99 1djoA1 ARG 1279 HA 0.08 0.09 0.86 -0.75 4.34 4.61 1djoA1 ARG 1279 HB2 0.08 -0.11 0.23 -0.04 1.90 2.06 1djoA1 ARG 1279 HB3 0.14 0.12 0.13 -0.04 1.80 2.15 1djoA1 ARG 1279 HG2 -0.12 -0.02 -0.10 -0.04 1.67 1.39 1djoA1 ARG 1279 HG3 0.03 0.06 -0.02 -0.04 1.67 1.69 1djoA1 ARG 1279 HD2 0.15 0.26 -0.02 -0.04 3.22 3.57 1djoA1 ARG 1279 HD3 0.25 -0.06 -0.10 -0.04 3.22 3.27 1djoA1 SER 1280 H -0.02 0.64 0.37 -0.55 8.46 8.91 1djoA1 SER 1280 HA 0.05 0.13 0.69 -0.75 4.49 4.61 1djoA1 SER 1280 HB2 0.05 -0.01 -0.13 -0.04 3.95 3.82 1djoA1 SER 1280 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.75 1djoA1 SER 1281 H 0.00 0.30 0.17 -0.55 8.46 8.38 1djoA1 SER 1281 HA -0.21 0.08 0.55 -0.75 4.49 4.16 1djoA1 SER 1281 HB2 -0.19 0.14 0.01 -0.04 3.95 3.87 1djoA1 SER 1281 HB3 -0.06 -0.02 -0.36 -0.04 3.93 3.45 1djoA1 HIS 1282 H -0.44 0.60 0.09 -0.55 8.41 8.12 1djoA1 HIS 1282 HA 0.01 0.18 0.91 -0.75 4.63 4.97 1djoA1 HIS 1282 HB2 0.10 -0.03 0.22 -0.04 3.26 3.52 1djoA1 HIS 1282 HB3 -0.12 0.00 0.05 -0.04 3.20 3.08 1djoA1 HIS 1282 HD2 -0.83 0.12 0.02 -0.04 6.97 6.23 1djoA1 HIS 1282 HE1 -0.01 -0.07 0.06 -0.04 7.75 7.69 1djoA1 VAL 1283 H -0.03 0.24 -0.56 -0.55 8.24 7.34 1djoA1 VAL 1283 HA 0.04 0.10 0.74 -0.75 4.13 4.25 1djoA1 VAL 1283 HB -0.05 0.10 0.12 -0.04 2.12 2.24 1djoA1 VAL 1283 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1djoA1 VAL 1283 HG23 -0.09 -0.03 -0.05 -0.04 0.95 0.74 1djoA1 ASN 1284 H 0.03 0.18 -0.13 -0.55 8.53 8.06 1djoA1 ASN 1284 HA -0.00 0.36 0.89 -0.75 4.76 5.25 1djoA1 ASN 1284 HB2 0.01 0.02 0.02 -0.04 2.88 2.88 1djoA1 ASN 1284 HB3 0.00 0.03 0.14 -0.04 2.79 2.93 1djoA1 ASN 1284 HD21 0.05 0.48 0.01 -0.04 7.03 7.53 1djoA1 ASN 1284 HD22 0.04 0.16 -0.24 -0.04 7.74 7.66 1djoA1 GLN 1285 H -0.04 0.05 -0.11 -0.55 8.47 7.84 1djoA1 GLN 1285 HA -0.09 0.17 0.68 -0.75 4.36 4.37 1djoA1 GLN 1285 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.07 1djoA1 GLN 1285 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 1djoA1 GLN 1285 HG2 -0.09 0.03 -0.12 -0.04 2.40 2.18 1djoA1 GLN 1285 HG3 -0.08 0.02 0.07 -0.04 2.39 2.36 1djoA1 GLN 1285 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.86 1djoA1 GLN 1285 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.61 1djoA1 GLY 1286 H -0.08 0.17 -0.05 -0.55 8.43 7.92 1djoA1 GLY 1286 HA2 -0.33 0.13 0.42 -0.51 4.01 3.71 1djoA1 GLY 1286 HA3 -0.19 0.02 0.31 -0.51 4.01 3.65 1djoA1 GLY 1287 H -0.11 0.12 0.11 -0.55 8.43 8.00 1djoA1 GLY 1287 HA2 0.14 0.02 0.31 -0.51 4.01 3.97 1djoA1 GLY 1287 HA3 -0.02 0.04 0.44 -0.51 4.01 3.97 1djoA1 PHE 1288 H -0.22 0.21 0.17 -0.55 8.34 7.95 1djoA1 PHE 1288 HA 0.09 0.21 0.42 -0.75 4.62 4.59 1djoA1 PHE 1288 HB2 0.06 -0.05 -0.59 -0.04 3.15 2.53 1djoA1 PHE 1288 HB3 0.07 0.11 -0.36 -0.04 3.06 2.85 1djoA1 PHE 1288 HD2 0.24 0.08 -0.49 -0.04 7.28 7.07 1djoA1 PHE 1288 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.35 1djoA1 PHE 1288 HZ 0.09 0.01 -0.06 -0.04 7.32 7.31 1djoA1 VAL 1289 H 0.35 0.92 0.19 -0.55 8.24 9.16 1djoA1 VAL 1289 HA 0.11 -0.01 0.60 -0.75 4.13 4.08 1djoA1 VAL 1289 HB 0.22 -0.06 0.14 -0.04 2.12 2.37 1djoA1 VAL 1289 HG13 0.13 0.02 -0.28 -0.04 0.97 0.80 1djoA1 VAL 1289 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 1djoA1 LEU 1290 H 0.13 0.13 0.18 -0.55 8.37 8.26 1djoA1 LEU 1290 HA 0.46 0.13 0.67 -0.75 4.35 4.86 1djoA1 LEU 1290 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 1djoA1 LEU 1290 HB3 0.09 -0.08 0.16 -0.04 1.64 1.76 1djoA1 LEU 1290 HG 0.14 0.12 -0.25 -0.04 1.64 1.62 1djoA1 LEU 1290 HD13 0.24 -0.03 0.03 -0.04 0.93 1.13 1djoA1 LEU 1290 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1djoA1 ARG 1291 H 0.39 0.19 0.17 -0.55 8.46 8.65 1djoA1 ARG 1291 HA 0.20 0.00 0.47 -0.75 4.34 4.25 1djoA1 ARG 1291 HB2 0.49 0.06 0.15 -0.04 1.90 2.56 1djoA1 ARG 1291 HB3 0.40 0.05 0.11 -0.04 1.80 2.32 1djoA1 ARG 1291 HG2 0.17 -0.04 -0.08 -0.04 1.67 1.68 1djoA1 ARG 1291 HG3 0.13 -0.04 0.05 -0.04 1.67 1.77 1djoA1 ARG 1291 HD2 0.05 0.04 0.02 -0.04 3.22 3.29 1djoA1 ARG 1291 HD3 0.41 0.03 -0.02 -0.04 3.22 3.61 1djoA1 ASN 1292 H 0.13 0.07 0.25 -0.55 8.53 8.43 1djoA1 ASN 1292 HA 0.07 0.17 0.53 -0.75 4.76 4.77 1djoA1 ASN 1292 HB2 0.09 0.26 -0.08 -0.04 2.88 3.12 1djoA1 ASN 1292 HB3 0.05 0.03 0.21 -0.04 2.79 3.04 1djoA1 ASN 1292 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.03 1djoA1 ASN 1292 HD22 0.10 0.13 -0.12 -0.04 7.74 7.81 1djoA1 ALA 1293 H 0.10 0.24 -0.34 -0.55 8.40 7.85 1djoA1 ALA 1293 HA 0.05 0.17 0.63 -0.75 4.34 4.44 1djoA1 ALA 1293 HB3 0.06 -0.01 0.06 -0.04 1.41 1.49 1djoA1 GLU 1294 H 0.07 0.14 0.12 -0.55 8.60 8.39 1djoA1 GLU 1294 HA 0.04 0.15 0.61 -0.75 4.29 4.34 1djoA1 GLU 1294 HB2 0.08 0.15 0.05 -0.04 2.09 2.33 1djoA1 GLU 1294 HB3 0.06 -0.09 -0.04 -0.04 1.99 1.88 1djoA1 GLU 1294 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1djoA1 GLU 1294 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 1djoA1 GLN 1295 H 0.09 0.06 -0.09 -0.55 8.47 7.98 1djoA1 GLN 1295 HA 0.04 0.26 0.68 -0.75 4.36 4.58 1djoA1 GLN 1295 HB2 0.25 -0.05 -0.08 -0.04 2.15 2.23 1djoA1 GLN 1295 HB3 0.16 0.04 -0.10 -0.04 2.02 2.08 1djoA1 GLN 1295 HG2 0.14 -0.06 -0.44 -0.04 2.40 2.00 1djoA1 GLN 1295 HG3 0.34 0.01 -0.11 -0.04 2.39 2.59 1djoA1 GLN 1295 HE21 0.05 -0.03 0.03 -0.04 6.97 6.98 1djoA1 GLN 1295 HE22 0.07 -0.12 0.03 -0.04 7.69 7.63 1djoA1 PRO 1296 HA -0.04 0.13 0.59 -0.51 4.44 4.60 1djoA1 PRO 1296 HB2 -0.13 -0.07 0.18 -0.04 2.28 2.21 1djoA1 PRO 1296 HB3 -0.08 0.12 0.09 -0.04 2.02 2.11 1djoA1 PRO 1296 HG2 -0.31 -0.00 0.08 -0.04 2.03 1.75 1djoA1 PRO 1296 HG3 -0.15 0.10 0.06 -0.04 2.03 2.00 1djoA1 PRO 1296 HD2 -0.11 0.11 0.12 -0.04 3.68 3.75 1djoA1 PRO 1296 HD3 -0.06 0.21 0.07 -0.04 3.65 3.83 1djoA1 ASP 1297 H 0.02 0.38 0.11 -0.55 8.40 8.36 1djoA1 ASP 1297 HA -0.08 0.06 0.25 -0.75 4.63 4.11 1djoA1 ASP 1297 HB2 0.07 -0.04 0.10 -0.04 2.71 2.80 1djoA1 ASP 1297 HB3 0.09 0.23 -0.10 -0.04 2.70 2.89 1djoA1 ASP 1298 H -0.02 0.07 -0.14 -0.55 8.40 7.76 1djoA1 ASP 1298 HA -0.02 0.13 0.43 -0.75 4.63 4.41 1djoA1 ASP 1298 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.66 1djoA1 ASP 1298 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 1djoA1 LYS 1299 H -0.11 0.02 -0.18 -0.55 8.42 7.60 1djoA1 LYS 1299 HA -0.10 0.09 0.41 -0.75 4.32 3.97 1djoA1 LYS 1299 HB2 -0.10 -0.06 0.10 -0.04 1.87 1.77 1djoA1 LYS 1299 HB3 -0.18 0.08 0.12 -0.04 1.79 1.76 1djoA1 LYS 1299 HG2 -0.15 0.05 -0.14 -0.04 1.46 1.18 1djoA1 LYS 1299 HG3 -0.09 -0.00 0.04 -0.04 1.46 1.37 1djoA1 LYS 1299 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.55 1djoA1 LYS 1299 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 1djoA1 LYS 1299 HE2 -0.18 0.00 0.02 -0.04 2.99 2.79 1djoA1 LYS 1299 HE3 -0.17 0.02 -0.06 -0.04 2.99 2.73 1djoA1 ASN 1300 H -0.39 0.39 -0.15 -0.55 8.53 7.84 1djoA1 ASN 1300 HA -0.37 0.15 0.62 -0.75 4.76 4.42 1djoA1 ASN 1300 HB2 -1.69 -0.07 -0.07 -0.04 2.88 1.01 1djoA1 ASN 1300 HB3 -1.58 0.02 0.03 -0.04 2.79 1.21 1djoA1 ASN 1300 HD21 -0.65 -0.05 -0.06 -0.04 7.03 6.23 1djoA1 ASN 1300 HD22 -1.67 -0.07 -0.18 -0.04 7.74 5.79 1djoA1 ASP 1301 H -0.18 0.20 -0.47 -0.55 8.40 7.41 1djoA1 ASP 1301 HA -0.02 0.00 0.36 -0.75 4.63 4.21 1djoA1 ASP 1301 HB2 -0.03 0.01 -0.18 -0.04 2.71 2.47 1djoA1 ASP 1301 HB3 0.04 0.14 0.25 -0.04 2.70 3.09 1djoA1 TRP 1302 H 0.03 0.26 0.03 -0.55 7.97 7.74 1djoA1 TRP 1302 HA -0.05 0.21 0.85 -0.75 4.62 4.87 1djoA1 TRP 1302 HB2 -0.04 -0.19 -0.02 -0.04 3.23 2.94 1djoA1 TRP 1302 HB3 -0.05 0.06 0.10 -0.04 3.23 3.30 1djoA1 TRP 1302 HD1 -0.03 0.19 -0.29 -0.04 7.22 7.05 1djoA1 TRP 1302 HE1 -0.04 0.14 -0.11 -0.04 10.20 10.14 1djoA1 TRP 1302 HE3 -0.04 -0.06 -0.16 -0.04 7.59 7.29 1djoA1 TRP 1302 HZ2 -0.08 -0.02 -0.29 -0.04 7.44 7.01 1djoA1 TRP 1302 HZ3 -0.08 -0.05 -0.12 -0.04 7.13 6.84 1djoA1 TRP 1302 HH2 -0.11 -0.07 -0.07 -0.04 7.19 6.89 1djoA1 VAL 1303 H 0.06 0.77 0.40 -0.55 8.24 8.92 1djoA1 VAL 1303 HA -0.08 0.15 0.97 -0.75 4.13 4.41 1djoA1 VAL 1303 HB -0.19 -0.01 -0.06 -0.04 2.12 1.82 1djoA1 VAL 1303 HG13 -0.37 0.01 -0.20 -0.04 0.97 0.37 1djoA1 VAL 1303 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 1djoA1 VAL 1304 H -0.21 0.21 0.16 -0.55 8.24 7.85 1djoA1 VAL 1304 HA -0.02 0.17 0.91 -0.75 4.13 4.44 1djoA1 VAL 1304 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 1djoA1 VAL 1304 HG13 0.27 0.00 -0.09 -0.04 0.97 1.11 1djoA1 VAL 1304 HG23 0.14 -0.00 -0.22 -0.04 0.95 0.83 1djoA1 ALA 1305 H -0.01 0.68 0.20 -0.55 8.40 8.73 1djoA1 ALA 1305 HA -0.17 0.14 0.55 -0.75 4.34 4.10 1djoA1 ALA 1305 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.42 1djoA1 HIS 1306 H 0.31 0.04 -0.34 -0.55 8.41 7.88 1djoA1 HIS 1306 HA 0.37 0.15 0.33 -0.75 4.63 4.73 1djoA1 HIS 1306 HB2 0.40 0.12 -0.22 -0.04 3.26 3.52 1djoA1 HIS 1306 HB3 0.29 -0.04 0.30 -0.04 3.20 3.71 1djoA1 HIS 1306 HD2 -0.14 -0.02 -0.04 -0.04 6.97 6.73 1djoA1 HIS 1306 HE1 -0.21 0.04 -0.01 -0.04 7.75 7.53 1djoA1 ASP 1307 H 0.12 0.18 0.25 -0.55 8.40 8.40 1djoA1 ASP 1307 HA 0.24 0.14 0.95 -0.75 4.63 5.21 1djoA1 ASP 1307 HB2 0.36 0.05 0.12 -0.04 2.71 3.21 1djoA1 ASP 1307 HB3 0.16 -0.04 0.02 -0.04 2.70 2.80 1djoA1 LEU 1308 H 0.27 0.38 0.05 -0.55 8.37 8.52 1djoA1 LEU 1308 HA 0.12 0.03 0.49 -0.75 4.35 4.23 1djoA1 LEU 1308 HB2 0.31 0.03 0.10 -0.04 1.64 2.05 1djoA1 LEU 1308 HB3 0.18 -0.11 -0.08 -0.04 1.64 1.59 1djoA1 LEU 1308 HG 0.25 -0.01 0.10 -0.04 1.64 1.94 1djoA1 LEU 1308 HD13 0.28 0.01 -0.07 -0.04 0.93 1.11 1djoA1 LEU 1308 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1djoA1 ASN 1309 H 0.07 0.12 0.19 -0.55 8.53 8.37 1djoA1 ASN 1309 HA 0.07 0.18 0.43 -0.75 4.76 4.69 1djoA1 ASN 1309 HB2 0.06 0.01 0.18 -0.04 2.88 3.09 1djoA1 ASN 1309 HB3 0.04 0.13 0.15 -0.04 2.79 3.07 1djoA1 ASN 1309 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1djoA1 ASN 1309 HD22 0.02 0.13 0.03 -0.04 7.74 7.87 1djoA1 PRO 1310 HA 0.08 0.10 0.35 -0.51 4.44 4.46 1djoA1 PRO 1310 HB2 0.08 -0.02 0.05 -0.04 2.28 2.35 1djoA1 PRO 1310 HB3 0.07 0.04 -0.05 -0.04 2.02 2.03 1djoA1 PRO 1310 HG2 0.11 0.04 0.00 -0.04 2.03 2.14 1djoA1 PRO 1310 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 1djoA1 PRO 1310 HD2 0.08 0.06 0.22 -0.04 3.68 3.99 1djoA1 PRO 1310 HD3 0.06 0.39 0.32 -0.04 3.65 4.38 1djoA1 GLU 1311 H 0.07 0.16 -0.11 -0.55 8.60 8.18 1djoA1 GLU 1311 HA 0.07 0.11 0.42 -0.75 4.29 4.14 1djoA1 GLU 1311 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 1djoA1 GLU 1311 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 1djoA1 GLU 1311 HG2 0.07 0.04 -0.14 -0.04 2.34 2.27 1djoA1 GLU 1311 HG3 0.05 0.01 -0.06 -0.04 2.34 2.30 1djoA1 LYS 1312 H 0.11 0.11 -0.44 -0.55 8.42 7.64 1djoA1 LYS 1312 HA 0.23 0.13 0.48 -0.75 4.32 4.40 1djoA1 LYS 1312 HB2 0.11 0.05 0.04 -0.04 1.87 2.02 1djoA1 LYS 1312 HB3 0.03 0.10 -0.01 -0.04 1.79 1.87 1djoA1 LYS 1312 HG2 0.06 -0.18 -0.05 -0.04 1.46 1.24 1djoA1 LYS 1312 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1djoA1 LYS 1312 HD2 -0.32 0.22 0.14 -0.04 1.69 1.69 1djoA1 LYS 1312 HD3 0.08 -0.06 0.02 -0.04 1.68 1.67 1djoA1 LYS 1312 HE2 0.04 -0.26 -0.06 -0.04 2.99 2.67 1djoA1 LYS 1312 HE3 -0.03 -0.10 -0.10 -0.04 2.99 2.73 1djoA1 ALA 1313 H 0.19 0.58 -0.16 -0.55 8.40 8.45 1djoA1 ALA 1313 HA 0.40 0.06 0.34 -0.75 4.34 4.39 1djoA1 ALA 1313 HB3 0.27 0.04 -0.05 -0.04 1.41 1.63 1djoA1 ARG 1314 H 0.14 0.33 -0.44 -0.55 8.46 7.94 1djoA1 ARG 1314 HA 0.10 0.04 0.30 -0.75 4.34 4.02 1djoA1 ARG 1314 HB2 0.07 -0.00 -0.05 -0.04 1.90 1.87 1djoA1 ARG 1314 HB3 0.07 0.09 0.03 -0.04 1.80 1.96 1djoA1 ARG 1314 HG2 0.03 -0.00 -0.33 -0.04 1.67 1.33 1djoA1 ARG 1314 HG3 0.03 -0.03 -0.13 -0.04 1.67 1.50 1djoA1 ARG 1314 HD2 0.02 -0.07 -0.14 -0.04 3.22 2.99 1djoA1 ARG 1314 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.09 1djoA1 ILE 1315 H 0.12 0.33 -0.29 -0.55 8.25 7.86 1djoA1 ILE 1315 HA 0.03 -0.01 0.34 -0.75 4.18 3.79 1djoA1 ILE 1315 HB 0.18 0.19 0.15 -0.04 1.89 2.36 1djoA1 ILE 1315 HG12 0.12 0.24 0.16 -0.04 1.49 1.97 1djoA1 ILE 1315 HG13 0.16 0.04 0.12 -0.04 1.21 1.48 1djoA1 ILE 1315 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1djoA1 ILE 1315 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1djoA1 LEU 1316 H 0.03 0.43 -0.18 -0.55 8.37 8.10 1djoA1 LEU 1316 HA -0.37 0.04 0.34 -0.75 4.35 3.60 1djoA1 LEU 1316 HB2 -0.17 0.05 0.04 -0.04 1.64 1.52 1djoA1 LEU 1316 HB3 -0.39 0.04 0.04 -0.04 1.64 1.29 1djoA1 LEU 1316 HG -0.74 -0.02 -0.25 -0.04 1.64 0.58 1djoA1 LEU 1316 HD13 -0.46 -0.00 -0.02 -0.04 0.93 0.41 1djoA1 LEU 1316 HD23 -0.70 0.02 -0.10 -0.04 0.89 0.07 1djoA1 ALA 1317 H 0.11 0.56 -0.26 -0.55 8.40 8.26 1djoA1 ALA 1317 HA 0.15 -0.00 0.30 -0.75 4.34 4.03 1djoA1 ALA 1317 HB3 0.17 0.01 -0.03 -0.04 1.41 1.52 1djoA1 MET 1318 H -0.00 0.55 -0.22 -0.55 8.47 8.25 1djoA1 MET 1318 HA -0.01 0.04 0.29 -0.75 4.52 4.08 1djoA1 MET 1318 HB2 -0.02 0.10 0.16 -0.04 2.15 2.35 1djoA1 MET 1318 HB3 -0.02 -0.06 -0.07 -0.04 2.03 1.85 1djoA1 MET 1318 HG2 -0.01 0.13 -0.02 -0.04 2.63 2.69 1djoA1 MET 1318 HG3 0.00 0.15 0.01 -0.04 2.56 2.68 1djoA1 MET 1318 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.90 1djoA1 VAL 1319 H -0.13 0.49 -0.08 -0.55 8.24 7.97 1djoA1 VAL 1319 HA -0.17 -0.01 0.32 -0.75 4.13 3.51 1djoA1 VAL 1319 HB -0.54 0.07 0.09 -0.04 2.12 1.71 1djoA1 VAL 1319 HG13 -1.01 -0.01 -0.22 -0.04 0.97 -0.31 1djoA1 VAL 1319 HG23 -0.10 0.02 -0.00 -0.04 0.95 0.83 1djoA1 ALA 1320 H -0.37 0.71 -0.16 -0.55 8.40 8.03 1djoA1 ALA 1320 HA -0.31 -0.02 0.37 -0.75 4.34 3.63 1djoA1 ALA 1320 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1djoA1 MET 1321 H -0.06 0.57 -0.27 -0.55 8.47 8.16 1djoA1 MET 1321 HA 0.02 0.30 0.63 -0.75 4.52 4.71 1djoA1 MET 1321 HB2 -0.00 0.12 0.13 -0.04 2.15 2.36 1djoA1 MET 1321 HB3 0.01 -0.09 0.14 -0.04 2.03 2.05 1djoA1 MET 1321 HG2 0.03 0.03 0.08 -0.04 2.63 2.72 1djoA1 MET 1321 HG3 0.03 0.07 0.04 -0.04 2.56 2.65 1djoA1 MET 1321 HE3 0.02 0.04 0.01 -0.04 2.10 2.13 1djoA1 THR 1322 H -0.04 0.46 -0.44 -0.55 8.28 7.72 1djoA1 THR 1322 HA 0.01 0.06 0.63 -0.75 4.39 4.34 1djoA1 THR 1322 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 1djoA1 THR 1322 HG23 -0.01 0.03 0.08 -0.04 1.22 1.27 1djoA1 LYS 1323 H 0.06 0.29 -0.19 -0.55 8.42 8.03 1djoA1 LYS 1323 HA 0.06 0.19 0.98 -0.75 4.32 4.79 1djoA1 LYS 1323 HB2 0.20 -0.01 -0.06 -0.04 1.87 1.96 1djoA1 LYS 1323 HB3 0.19 0.05 0.07 -0.04 1.79 2.06 1djoA1 LYS 1323 HG2 0.04 -0.07 -0.02 -0.04 1.46 1.37 1djoA1 LYS 1323 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 1djoA1 LYS 1323 HD2 -0.04 0.02 0.02 -0.04 1.69 1.64 1djoA1 LYS 1323 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1djoA1 LYS 1323 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1djoA1 LYS 1323 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.75 1djoA1 THR 1324 H 0.06 0.49 0.27 -0.55 8.28 8.55 1djoA1 THR 1324 HA 0.04 0.16 0.76 -0.75 4.39 4.59 1djoA1 THR 1324 HB 0.05 0.10 -0.16 -0.04 4.32 4.27 1djoA1 THR 1324 HG23 0.07 0.03 -0.17 -0.04 1.22 1.12 1djoA1 GLN 1325 H 0.03 0.10 0.14 -0.55 8.47 8.19 1djoA1 GLN 1325 HA 0.03 0.24 0.75 -0.75 4.36 4.63 1djoA1 GLN 1325 HB2 0.02 -0.04 0.04 -0.04 2.15 2.14 1djoA1 GLN 1325 HB3 0.02 0.05 0.19 -0.04 2.02 2.24 1djoA1 GLN 1325 HG2 0.02 0.10 -0.01 -0.04 2.40 2.48 1djoA1 GLN 1325 HG3 0.02 -0.02 -0.34 -0.04 2.39 2.01 1djoA1 GLN 1325 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 1djoA1 GLN 1325 HE22 0.02 0.03 0.06 -0.04 7.69 7.76 1djoA1 ASP 1326 H 0.03 0.07 0.03 -0.55 8.40 7.98 1djoA1 ASP 1326 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1djoA1 ASP 1326 HB2 0.02 0.10 0.12 -0.04 2.71 2.92 1djoA1 ASP 1326 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1djoA1 SER 1327 H 0.02 0.31 0.17 -0.55 8.46 8.42 1djoA1 SER 1327 HA 0.01 0.09 0.27 -0.75 4.49 4.11 1djoA1 SER 1327 HB2 0.02 -0.05 0.09 -0.04 3.95 3.96 1djoA1 SER 1327 HB3 0.02 0.06 -0.12 -0.04 3.93 3.85 1djoA1 LYS 1328 H 0.01 0.13 -0.17 -0.55 8.42 7.83 1djoA1 LYS 1328 HA -0.04 0.10 0.43 -0.75 4.32 4.06 1djoA1 LYS 1328 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 1djoA1 LYS 1328 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 1djoA1 LYS 1328 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1djoA1 LYS 1328 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1djoA1 LYS 1328 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1djoA1 LYS 1328 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1djoA1 LYS 1328 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1djoA1 LYS 1328 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.90 1djoA1 GLU 1329 H 0.02 0.15 -0.27 -0.55 8.60 7.95 1djoA1 GLU 1329 HA 0.04 0.08 0.48 -0.75 4.29 4.13 1djoA1 GLU 1329 HB2 0.03 0.04 0.11 -0.04 2.09 2.24 1djoA1 GLU 1329 HB3 0.05 0.06 -0.04 -0.04 1.99 2.02 1djoA1 GLU 1329 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 1djoA1 GLU 1329 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 1djoA1 LEU 1330 H 0.03 0.43 -0.25 -0.55 8.37 8.03 1djoA1 LEU 1330 HA 0.11 0.07 0.34 -0.75 4.35 4.11 1djoA1 LEU 1330 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 1djoA1 LEU 1330 HB3 0.03 -0.00 -0.11 -0.04 1.64 1.52 1djoA1 LEU 1330 HG 0.18 -0.04 -0.10 -0.04 1.64 1.64 1djoA1 LEU 1330 HD13 0.07 0.00 -0.21 -0.04 0.93 0.75 1djoA1 LEU 1330 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 1djoA1 GLN 1331 H -0.07 0.49 -0.23 -0.55 8.47 8.11 1djoA1 GLN 1331 HA -0.30 0.03 0.42 -0.75 4.36 3.76 1djoA1 GLN 1331 HB2 -0.28 0.05 0.13 -0.04 2.15 2.00 1djoA1 GLN 1331 HB3 -0.30 0.14 0.14 -0.04 2.02 1.95 1djoA1 GLN 1331 HG2 -0.79 -0.03 0.01 -0.04 2.40 1.54 1djoA1 GLN 1331 HG3 -2.06 0.03 -0.16 -0.04 2.39 0.16 1djoA1 GLN 1331 HE21 -0.65 0.22 0.12 -0.04 6.97 6.62 1djoA1 GLN 1331 HE22 -1.82 -0.01 0.09 -0.04 7.69 5.91 1djoA1 ARG 1332 H -0.04 0.39 -0.23 -0.55 8.46 8.03 1djoA1 ARG 1332 HA 0.22 0.02 0.40 -0.75 4.34 4.23 1djoA1 ARG 1332 HB2 0.10 0.01 0.13 -0.04 1.90 2.10 1djoA1 ARG 1332 HB3 0.08 0.12 0.15 -0.04 1.80 2.11 1djoA1 ARG 1332 HG2 0.18 -0.03 0.03 -0.04 1.67 1.81 1djoA1 ARG 1332 HG3 0.11 -0.02 0.00 -0.04 1.67 1.71 1djoA1 ARG 1332 HD2 0.16 -0.00 -0.50 -0.04 3.22 2.83 1djoA1 ARG 1332 HD3 0.10 -0.00 -0.08 -0.04 3.22 3.19 1djoA1 ILE 1333 H 0.10 0.45 -0.33 -0.55 8.25 7.92 1djoA1 ILE 1333 HA 0.30 0.03 0.41 -0.75 4.18 4.16 1djoA1 ILE 1333 HB 0.11 0.16 0.15 -0.04 1.89 2.28 1djoA1 ILE 1333 HG12 0.15 -0.05 0.00 -0.04 1.49 1.55 1djoA1 ILE 1333 HG13 0.12 0.12 0.06 -0.04 1.21 1.47 1djoA1 ILE 1333 HG23 -0.13 -0.02 -0.15 -0.04 0.93 0.59 1djoA1 ILE 1333 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.88 1djoA1 PHE 1334 H 0.22 0.49 -0.17 -0.55 8.34 8.33 1djoA1 PHE 1334 HA 0.14 0.00 0.46 -0.75 4.62 4.47 1djoA1 PHE 1334 HB2 -0.19 0.08 0.15 -0.04 3.15 3.14 1djoA1 PHE 1334 HB3 -0.05 -0.01 0.03 -0.04 3.06 2.99 1djoA1 PHE 1334 HD2 0.05 0.16 0.00 -0.04 7.28 7.45 1djoA1 PHE 1334 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 1djoA1 PHE 1334 HZ 0.04 0.13 -0.04 -0.04 7.32 7.40 1djoA1 TRP 1335 H 0.23 0.32 -0.63 -0.55 7.97 7.34 1djoA1 TRP 1335 HA -0.19 0.09 0.79 -0.75 4.62 4.56 1djoA1 TRP 1335 HB2 -0.01 0.11 0.12 -0.04 3.23 3.41 1djoA1 TRP 1335 HB3 -0.12 -0.05 0.10 -0.04 3.23 3.11 1djoA1 TRP 1335 HD1 -0.63 0.04 -0.08 -0.04 7.22 6.52 1djoA1 TRP 1335 HE1 -0.06 -0.09 0.01 -0.04 10.20 10.02 1djoA1 TRP 1335 HE3 -0.01 0.04 -0.06 -0.04 7.59 7.52 1djoA1 TRP 1335 HZ2 0.04 -0.13 0.04 -0.04 7.44 7.34 1djoA1 TRP 1335 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 1djoA1 TRP 1335 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 1djoA1 GLU 1336 H 0.27 0.27 -0.17 -0.55 8.60 8.42 1djoA1 GLU 1336 HA 0.03 0.20 1.01 -0.75 4.29 4.78 1djoA1 GLU 1336 HB2 0.15 0.05 0.11 -0.04 2.09 2.36 1djoA1 GLU 1336 HB3 -0.18 -0.05 0.08 -0.04 1.99 1.79 1djoA1 GLU 1336 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 1djoA1 GLU 1336 HG3 0.15 0.08 -0.11 -0.04 2.34 2.43 1djoA1 TYR 1337 H 0.33 0.36 0.00 -0.55 8.29 8.44 1djoA1 TYR 1337 HA 0.12 0.25 0.79 -0.75 4.56 4.96 1djoA1 TYR 1337 HB2 0.04 0.07 0.07 -0.04 3.06 3.21 1djoA1 TYR 1337 HB3 0.12 0.00 0.03 -0.04 2.98 3.10 1djoA1 TYR 1337 HD2 0.10 0.14 0.01 -0.04 7.15 7.36 1djoA1 TYR 1337 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80