============================================================================= 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 35.866 131.227 89.581 -99.200 -91.000 HIS 91 0.900 48.374 125.524 85.657 -99.200 -91.000 TYR 101 0.840 53.999 112.877 86.518 -99.200 -91.000 PHE 102 1.000 56.293 119.772 80.493 -99.200 -91.000 TYR 134 0.840 52.551 134.342 104.704 -99.200 -91.000 PHE 175 1.000 44.504 120.710 92.947 -99.200 -91.000 TRP 179 1.040 50.698 106.755 96.049 -99.200 -91.000 TRP6 179 1.020 50.139 104.564 96.741 -99.200 -91.000 TYR 191 0.840 55.410 122.718 111.272 -99.200 -91.000 TRP 192 1.040 59.599 119.415 104.590 -99.200 -91.000 TRP6 192 1.020 58.854 119.032 102.389 -99.200 -91.000 PHE 193 1.000 54.262 115.773 109.761 -99.200 -91.000 HIS 200 0.900 62.351 113.792 93.102 -99.200 -91.000 PHE 206 1.000 62.098 111.185 80.489 -99.200 -91.000 TYR 221 0.840 35.769 107.619 81.506 -99.200 -91.000 TYR 223 0.840 31.721 104.649 77.584 -99.200 -91.000 TYR 231 0.840 39.611 103.081 73.223 -99.200 -91.000 HIS 244 0.900 41.442 101.004 78.226 -99.200 -91.000 HIS 275 0.900 36.258 104.377 84.872 -99.200 -91.000 PHE 281 1.000 50.091 98.562 92.133 -99.200 -91.000 TRP 295 1.040 48.393 96.459 73.977 -99.200 -91.000 TRP6 295 1.020 46.266 95.573 74.521 -99.200 -91.000 HIS 299 0.900 53.324 101.544 89.802 -99.200 -91.000 PHE 327 1.000 53.516 105.418 81.778 -99.200 -91.000 TRP 328 1.040 56.141 99.146 86.325 -99.200 -91.000 TRP6 328 1.020 57.001 97.147 85.391 -99.200 -91.000 TYR 330 0.840 61.481 109.110 85.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djpA1 LYS 1008 HA -0.00 -0.02 0.12 -0.75 4.32 3.67 1djpA1 LYS 1008 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 1djpA1 LYS 1008 HB3 -0.00 -0.00 0.08 -0.04 1.79 1.82 1djpA1 LYS 1008 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 1djpA1 LYS 1008 HG3 -0.00 0.00 0.03 -0.04 1.46 1.44 1djpA1 LYS 1008 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1djpA1 LYS 1008 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1djpA1 LYS 1008 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1djpA1 LYS 1008 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1djpA1 LEU 1009 H -0.00 0.12 0.09 -0.55 8.37 8.03 1djpA1 LEU 1009 HA -0.01 0.12 0.73 -0.75 4.35 4.43 1djpA1 LEU 1009 HB2 -0.00 -0.08 0.09 -0.04 1.64 1.61 1djpA1 LEU 1009 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.62 1djpA1 LEU 1009 HG -0.00 -0.05 -0.02 -0.04 1.64 1.53 1djpA1 LEU 1009 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1djpA1 LEU 1009 HD23 -0.01 0.05 -0.07 -0.04 0.89 0.82 1djpA1 ALA 1010 H -0.01 0.19 0.24 -0.55 8.40 8.27 1djpA1 ALA 1010 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1djpA1 ALA 1010 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1djpA1 ASN 1011 H -0.00 0.14 0.15 -0.55 8.53 8.27 1djpA1 ASN 1011 HA -0.00 0.28 1.00 -0.75 4.76 5.28 1djpA1 ASN 1011 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.91 1djpA1 ASN 1011 HB3 -0.00 0.04 0.13 -0.04 2.79 2.91 1djpA1 ASN 1011 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 1djpA1 ASN 1011 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1djpA1 VAL 1012 H -0.01 0.71 0.27 -0.55 8.24 8.66 1djpA1 VAL 1012 HA -0.00 0.31 1.10 -0.75 4.13 4.78 1djpA1 VAL 1012 HB -0.01 -0.05 -0.08 -0.04 2.12 1.93 1djpA1 VAL 1012 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.57 1djpA1 VAL 1012 HG23 -0.01 0.02 -0.38 -0.04 0.95 0.54 1djpA1 VAL 1013 H 0.00 0.52 0.34 -0.55 8.24 8.55 1djpA1 VAL 1013 HA 0.01 0.18 1.06 -0.75 4.13 4.63 1djpA1 VAL 1013 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1djpA1 VAL 1013 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1djpA1 VAL 1013 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 1djpA1 ILE 1014 H 0.01 0.70 0.35 -0.55 8.25 8.76 1djpA1 ILE 1014 HA 0.01 0.31 1.01 -0.75 4.18 4.77 1djpA1 ILE 1014 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 1djpA1 ILE 1014 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 1djpA1 ILE 1014 HG13 0.00 0.06 -0.24 -0.04 1.21 0.99 1djpA1 ILE 1014 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 1djpA1 ILE 1014 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1djpA1 LEU 1015 H 0.02 0.95 0.40 -0.55 8.37 9.19 1djpA1 LEU 1015 HA 0.02 0.21 0.95 -0.75 4.35 4.77 1djpA1 LEU 1015 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 1djpA1 LEU 1015 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 1djpA1 LEU 1015 HG 0.03 -0.02 -0.06 -0.04 1.64 1.54 1djpA1 LEU 1015 HD13 0.02 0.03 -0.23 -0.04 0.93 0.71 1djpA1 LEU 1015 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 1djpA1 ALA 1016 H 0.01 0.68 0.37 -0.55 8.40 8.92 1djpA1 ALA 1016 HA 0.02 0.03 0.82 -0.75 4.34 4.46 1djpA1 ALA 1016 HB3 0.01 -0.02 0.12 -0.04 1.41 1.47 1djpA1 THR 1017 H 0.00 0.29 0.38 -0.55 8.28 8.40 1djpA1 THR 1017 HA -0.02 0.26 1.05 -0.75 4.39 4.92 1djpA1 THR 1017 HB -0.09 -0.09 0.10 -0.04 4.32 4.21 1djpA1 THR 1017 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 1djpA1 GLY 1018 H -0.01 0.06 0.18 -0.55 8.43 8.11 1djpA1 GLY 1018 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 1djpA1 GLY 1018 HA3 -0.03 0.24 0.95 -0.51 4.01 4.67 1djpA1 GLY 1019 H 0.00 0.32 0.17 -0.55 8.43 8.38 1djpA1 GLY 1019 HA2 0.05 -0.04 0.44 -0.51 4.01 3.95 1djpA1 GLY 1019 HA3 0.04 0.14 0.58 -0.51 4.01 4.25 1djpA1 THR 1020 H 0.08 0.10 0.21 -0.55 8.28 8.13 1djpA1 THR 1020 HA 0.02 0.10 0.42 -0.75 4.39 4.17 1djpA1 THR 1020 HB 0.02 0.16 0.10 -0.04 4.32 4.56 1djpA1 THR 1020 HG23 -0.50 0.07 -0.54 -0.04 1.22 0.20 1djpA1 ILE 1021 H 0.01 0.07 -0.12 -0.55 8.25 7.66 1djpA1 ILE 1021 HA -0.04 0.09 0.31 -0.75 4.18 3.79 1djpA1 ILE 1021 HB 0.00 0.08 -0.12 -0.04 1.89 1.81 1djpA1 ILE 1021 HG12 0.02 0.16 -0.09 -0.04 1.49 1.54 1djpA1 ILE 1021 HG13 0.02 -0.17 -0.01 -0.04 1.21 1.01 1djpA1 ILE 1021 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 1djpA1 ILE 1021 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1djpA1 ALA 1022 H -0.00 0.08 -0.50 -0.55 8.40 7.43 1djpA1 ALA 1022 HA -0.01 0.23 0.65 -0.75 4.34 4.46 1djpA1 ALA 1022 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1djpA1 GLY 1023 H -0.05 0.40 -0.73 -0.55 8.43 7.50 1djpA1 GLY 1023 HA2 0.05 0.09 0.67 -0.51 4.01 4.31 1djpA1 GLY 1023 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.71 1djpA1 ALA 1024 H 0.12 0.62 0.24 -0.55 8.40 8.82 1djpA1 ALA 1024 HA -0.00 -0.01 0.70 -0.75 4.34 4.27 1djpA1 ALA 1024 HB3 0.03 0.06 -0.08 -0.04 1.41 1.38 1djpA1 GLY 1025 H 0.03 0.13 0.12 -0.55 8.43 8.16 1djpA1 GLY 1025 HA2 0.12 0.09 0.95 -0.51 4.01 4.66 1djpA1 GLY 1025 HA3 0.08 0.15 0.38 -0.51 4.01 4.11 1djpA1 ALA 1026 H 0.05 0.15 0.20 -0.55 8.40 8.25 1djpA1 ALA 1026 HA 0.02 0.13 0.48 -0.75 4.34 4.22 1djpA1 ALA 1026 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 1djpA1 SER 1027 H 0.03 0.04 -0.04 -0.55 8.46 7.94 1djpA1 SER 1027 HA 0.01 0.30 0.67 -0.75 4.49 4.71 1djpA1 SER 1027 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 1djpA1 SER 1027 HB3 0.01 0.15 -0.12 -0.04 3.93 3.93 1djpA1 ALA 1028 H 0.01 0.17 0.17 -0.55 8.40 8.20 1djpA1 ALA 1028 HA 0.00 0.51 0.70 -0.75 4.34 4.79 1djpA1 ALA 1028 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1djpA1 ALA 1029 H 0.01 0.04 -0.08 -0.55 8.40 7.83 1djpA1 ALA 1029 HA 0.01 0.16 0.56 -0.75 4.34 4.32 1djpA1 ALA 1029 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1djpA1 ASN 1030 H 0.02 0.18 -0.66 -0.55 8.53 7.53 1djpA1 ASN 1030 HA 0.04 0.06 0.77 -0.75 4.76 4.88 1djpA1 ASN 1030 HB2 0.04 0.02 0.17 -0.04 2.88 3.08 1djpA1 ASN 1030 HB3 0.08 0.24 0.15 -0.04 2.79 3.22 1djpA1 ASN 1030 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1djpA1 ASN 1030 HD22 0.04 -0.09 0.12 -0.04 7.74 7.76 1djpA1 SER 1031 H 0.04 0.22 0.18 -0.55 8.46 8.36 1djpA1 SER 1031 HA 0.02 0.18 0.78 -0.75 4.49 4.71 1djpA1 SER 1031 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1djpA1 SER 1031 HB3 0.01 0.07 -0.03 -0.04 3.93 3.93 1djpA1 ALA 1032 H 0.10 -0.10 0.10 -0.55 8.40 7.95 1djpA1 ALA 1032 HA 0.25 0.32 1.02 -0.75 4.34 5.17 1djpA1 ALA 1032 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1djpA1 THR 1033 H 0.10 -0.04 0.05 -0.55 8.28 7.83 1djpA1 THR 1033 HA -0.13 0.19 0.84 -0.75 4.39 4.54 1djpA1 THR 1033 HB 0.02 -0.08 0.19 -0.04 4.32 4.42 1djpA1 THR 1033 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 1djpA1 TYR 1034 H -0.47 0.37 0.15 -0.55 8.29 7.79 1djpA1 TYR 1034 HA -0.00 0.08 0.54 -0.75 4.56 4.43 1djpA1 TYR 1034 HB2 0.00 -0.01 -0.43 -0.04 3.06 2.59 1djpA1 TYR 1034 HB3 0.00 0.11 -0.41 -0.04 2.98 2.65 1djpA1 TYR 1034 HD2 0.00 -0.06 -0.84 -0.04 7.15 6.22 1djpA1 TYR 1034 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1djpA1 GLN 1035 H 0.20 0.72 0.25 -0.55 8.47 9.09 1djpA1 GLN 1035 HA 0.01 0.10 0.94 -0.75 4.36 4.66 1djpA1 GLN 1035 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 1djpA1 GLN 1035 HB3 0.05 0.09 0.00 -0.04 2.02 2.12 1djpA1 GLN 1035 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 1djpA1 GLN 1035 HG3 0.01 0.02 -0.01 -0.04 2.39 2.36 1djpA1 GLN 1035 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1djpA1 GLN 1035 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1djpA1 ALA 1036 H 0.08 0.12 0.10 -0.55 8.40 8.16 1djpA1 ALA 1036 HA 0.16 0.07 0.49 -0.75 4.34 4.30 1djpA1 ALA 1036 HB3 0.13 -0.05 -0.06 -0.04 1.41 1.40 1djpA1 ALA 1037 H 0.04 0.37 -0.03 -0.55 8.40 8.23 1djpA1 ALA 1037 HA 0.01 -0.05 0.22 -0.75 4.34 3.77 1djpA1 ALA 1037 HB3 0.01 0.02 -0.25 -0.04 1.41 1.15 1djpA1 LYS 1038 H 0.02 0.55 0.07 -0.55 8.42 8.50 1djpA1 LYS 1038 HA 0.01 0.19 0.85 -0.75 4.32 4.62 1djpA1 LYS 1038 HB2 0.03 0.01 -0.08 -0.04 1.87 1.79 1djpA1 LYS 1038 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.69 1djpA1 LYS 1038 HG2 0.04 0.12 -0.50 -0.04 1.46 1.07 1djpA1 LYS 1038 HG3 0.04 -0.02 -0.08 -0.04 1.46 1.36 1djpA1 LYS 1038 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1djpA1 LYS 1038 HD3 0.02 0.00 0.02 -0.04 1.68 1.67 1djpA1 LYS 1038 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.82 1djpA1 LYS 1038 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1djpA1 VAL 1039 H 0.01 0.37 0.22 -0.55 8.24 8.30 1djpA1 VAL 1039 HA 0.00 0.17 0.87 -0.75 4.13 4.42 1djpA1 VAL 1039 HB -0.00 -0.14 0.11 -0.04 2.12 2.06 1djpA1 VAL 1039 HG13 0.00 0.05 -0.13 -0.04 0.97 0.85 1djpA1 VAL 1039 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 1djpA1 GLY 1040 H 0.00 0.13 0.11 -0.55 8.43 8.13 1djpA1 GLY 1040 HA2 0.00 0.18 0.46 -0.51 4.01 4.15 1djpA1 GLY 1040 HA3 0.00 0.04 0.30 -0.51 4.01 3.85 1djpA1 VAL 1041 H 0.01 0.21 0.12 -0.55 8.24 8.02 1djpA1 VAL 1041 HA 0.01 0.13 0.42 -0.75 4.13 3.94 1djpA1 VAL 1041 HB 0.01 0.04 0.01 -0.04 2.12 2.13 1djpA1 VAL 1041 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 1djpA1 VAL 1041 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1djpA1 ASP 1042 H 0.01 0.15 -0.03 -0.55 8.40 7.98 1djpA1 ASP 1042 HA 0.01 0.15 0.55 -0.75 4.63 4.58 1djpA1 ASP 1042 HB2 0.01 0.09 0.05 -0.04 2.71 2.82 1djpA1 ASP 1042 HB3 0.01 0.08 0.08 -0.04 2.70 2.82 1djpA1 LYS 1043 H 0.01 0.07 -0.61 -0.55 8.42 7.33 1djpA1 LYS 1043 HA 0.01 0.18 0.55 -0.75 4.32 4.30 1djpA1 LYS 1043 HB2 0.00 -0.04 0.01 -0.04 1.87 1.81 1djpA1 LYS 1043 HB3 0.00 0.07 -0.01 -0.04 1.79 1.82 1djpA1 LYS 1043 HG2 0.00 0.03 -0.09 -0.04 1.46 1.36 1djpA1 LYS 1043 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1djpA1 LYS 1043 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1djpA1 LYS 1043 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.57 1djpA1 LYS 1043 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1djpA1 LYS 1043 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1djpA1 LEU 1044 H 0.01 0.25 -0.23 -0.55 8.37 7.85 1djpA1 LEU 1044 HA 0.01 0.08 0.40 -0.75 4.35 4.08 1djpA1 LEU 1044 HB2 0.01 0.19 0.17 -0.04 1.64 1.96 1djpA1 LEU 1044 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.49 1djpA1 LEU 1044 HG 0.00 0.21 -0.08 -0.04 1.64 1.73 1djpA1 LEU 1044 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 1djpA1 LEU 1044 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 1djpA1 ILE 1045 H 0.01 0.35 -0.11 -0.55 8.25 7.96 1djpA1 ILE 1045 HA 0.02 0.07 0.35 -0.75 4.18 3.87 1djpA1 ILE 1045 HB 0.01 -0.03 0.07 -0.04 1.89 1.89 1djpA1 ILE 1045 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 1djpA1 ILE 1045 HG13 0.01 0.09 0.02 -0.04 1.21 1.29 1djpA1 ILE 1045 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 1djpA1 ILE 1045 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.67 1djpA1 ALA 1046 H 0.01 0.19 -0.58 -0.55 8.40 7.47 1djpA1 ALA 1046 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1djpA1 ALA 1046 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1djpA1 GLY 1047 H 0.01 0.25 -0.53 -0.55 8.43 7.62 1djpA1 GLY 1047 HA2 0.01 0.06 0.48 -0.51 4.01 4.04 1djpA1 GLY 1047 HA3 0.01 -0.01 0.28 -0.51 4.01 3.78 1djpA1 VAL 1048 H 0.02 0.32 -0.55 -0.55 8.24 7.49 1djpA1 VAL 1048 HA 0.03 0.15 0.87 -0.75 4.13 4.42 1djpA1 VAL 1048 HB 0.07 0.05 0.16 -0.04 2.12 2.36 1djpA1 VAL 1048 HG13 0.15 -0.05 -0.03 -0.04 0.97 1.00 1djpA1 VAL 1048 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 1djpA1 PRO 1049 HA 0.03 0.14 0.45 -0.51 4.44 4.54 1djpA1 PRO 1049 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 1djpA1 PRO 1049 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1djpA1 PRO 1049 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1djpA1 PRO 1049 HG3 0.01 0.21 0.03 -0.04 2.03 2.25 1djpA1 PRO 1049 HD2 0.01 0.02 0.09 -0.04 3.68 3.76 1djpA1 PRO 1049 HD3 0.01 0.26 -0.71 -0.04 3.65 3.17 1djpA1 GLU 1050 H 0.05 0.15 -0.22 -0.55 8.60 8.04 1djpA1 GLU 1050 HA 0.08 0.08 0.33 -0.75 4.29 4.03 1djpA1 GLU 1050 HB2 0.13 0.00 -0.06 -0.04 2.09 2.12 1djpA1 GLU 1050 HB3 0.20 0.03 0.05 -0.04 1.99 2.24 1djpA1 GLU 1050 HG2 -0.06 0.02 0.00 -0.04 2.34 2.27 1djpA1 GLU 1050 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 1djpA1 LEU 1051 H 0.11 0.42 -0.73 -0.55 8.37 7.63 1djpA1 LEU 1051 HA 0.02 -0.02 0.35 -0.75 4.35 3.95 1djpA1 LEU 1051 HB2 0.06 0.53 0.19 -0.04 1.64 2.38 1djpA1 LEU 1051 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 1djpA1 LEU 1051 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1djpA1 LEU 1051 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 1djpA1 LEU 1051 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1djpA1 ALA 1052 H 0.04 0.46 -0.16 -0.55 8.40 8.19 1djpA1 ALA 1052 HA 0.01 0.20 0.42 -0.75 4.34 4.22 1djpA1 ALA 1052 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1djpA1 ASP 1053 H 0.05 0.21 -0.30 -0.55 8.40 7.81 1djpA1 ASP 1053 HA 0.02 0.02 0.34 -0.75 4.63 4.26 1djpA1 ASP 1053 HB2 0.09 0.07 0.08 -0.04 2.71 2.91 1djpA1 ASP 1053 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 1djpA1 LEU 1054 H -0.03 0.19 -0.23 -0.55 8.37 7.76 1djpA1 LEU 1054 HA -0.05 0.04 0.44 -0.75 4.35 4.02 1djpA1 LEU 1054 HB2 -0.15 0.12 0.08 -0.04 1.64 1.65 1djpA1 LEU 1054 HB3 -0.14 -0.00 -0.13 -0.04 1.64 1.32 1djpA1 LEU 1054 HG -0.27 -0.02 -0.01 -0.04 1.64 1.30 1djpA1 LEU 1054 HD13 -0.92 -0.06 -0.06 -0.04 0.93 -0.14 1djpA1 LEU 1054 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1djpA1 ALA 1055 H -0.03 0.43 -0.01 -0.55 8.40 8.25 1djpA1 ALA 1055 HA -0.02 0.05 0.36 -0.75 4.34 3.98 1djpA1 ALA 1055 HB3 -0.03 0.12 -0.11 -0.04 1.41 1.35 1djpA1 ASN 1056 H -0.01 0.71 0.16 -0.55 8.53 8.85 1djpA1 ASN 1056 HA -0.00 0.05 0.70 -0.75 4.76 4.75 1djpA1 ASN 1056 HB2 -0.00 0.02 0.19 -0.04 2.88 3.05 1djpA1 ASN 1056 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.73 1djpA1 ASN 1056 HD21 -0.00 -0.08 0.03 -0.04 7.03 6.94 1djpA1 ASN 1056 HD22 -0.00 0.13 -0.13 -0.04 7.74 7.70 1djpA1 VAL 1057 H -0.00 0.18 0.13 -0.55 8.24 8.00 1djpA1 VAL 1057 HA -0.00 0.47 1.17 -0.75 4.13 5.01 1djpA1 VAL 1057 HB -0.01 0.03 -0.17 -0.04 2.12 1.93 1djpA1 VAL 1057 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1djpA1 VAL 1057 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 1djpA1 ARG 1058 H 0.00 0.62 0.39 -0.55 8.46 8.91 1djpA1 ARG 1058 HA 0.00 0.10 0.89 -0.75 4.34 4.58 1djpA1 ARG 1058 HB2 0.00 -0.02 0.08 -0.04 1.90 1.93 1djpA1 ARG 1058 HB3 0.00 0.00 0.03 -0.04 1.80 1.80 1djpA1 ARG 1058 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 1djpA1 ARG 1058 HG3 0.00 -0.03 -0.45 -0.04 1.67 1.15 1djpA1 ARG 1058 HD2 0.00 0.07 -0.11 -0.04 3.22 3.14 1djpA1 ARG 1058 HD3 0.00 -0.01 -0.14 -0.04 3.22 3.03 1djpA1 GLY 1059 H 0.01 0.16 0.16 -0.55 8.43 8.21 1djpA1 GLY 1059 HA2 0.01 0.20 0.91 -0.51 4.01 4.62 1djpA1 GLY 1059 HA3 0.01 -0.09 0.25 -0.51 4.01 3.67 1djpA1 GLU 1060 H 0.01 0.50 0.34 -0.55 8.60 8.91 1djpA1 GLU 1060 HA 0.01 0.11 0.86 -0.75 4.29 4.52 1djpA1 GLU 1060 HB2 0.01 0.05 -0.18 -0.04 2.09 1.94 1djpA1 GLU 1060 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1djpA1 GLU 1060 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1djpA1 GLU 1060 HG3 0.01 0.07 -0.03 -0.04 2.34 2.36 1djpA1 GLN 1061 H 0.01 0.22 0.12 -0.55 8.47 8.27 1djpA1 GLN 1061 HA 0.01 0.08 0.88 -0.75 4.36 4.57 1djpA1 GLN 1061 HB2 0.00 -0.17 0.11 -0.04 2.15 2.06 1djpA1 GLN 1061 HB3 0.00 0.08 0.17 -0.04 2.02 2.24 1djpA1 GLN 1061 HG2 0.00 0.01 -0.10 -0.04 2.40 2.26 1djpA1 GLN 1061 HG3 0.00 0.08 -0.29 -0.04 2.39 2.13 1djpA1 GLN 1061 HE21 -0.00 -0.20 -0.12 -0.04 6.97 6.60 1djpA1 GLN 1061 HE22 -0.00 0.55 -0.14 -0.04 7.69 8.06 1djpA1 VAL 1062 H 0.01 0.50 0.31 -0.55 8.24 8.51 1djpA1 VAL 1062 HA 0.01 0.12 0.62 -0.75 4.13 4.12 1djpA1 VAL 1062 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1djpA1 VAL 1062 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 1djpA1 VAL 1062 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1djpA1 MET 1063 H -0.00 0.46 0.27 -0.55 8.47 8.65 1djpA1 MET 1063 HA -0.01 0.13 0.41 -0.75 4.52 4.30 1djpA1 MET 1063 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 1djpA1 MET 1063 HB3 -0.01 0.19 -0.10 -0.04 2.03 2.07 1djpA1 MET 1063 HG2 -0.02 -0.03 -0.03 -0.04 2.63 2.51 1djpA1 MET 1063 HG3 -0.04 0.05 -0.08 -0.04 2.56 2.45 1djpA1 MET 1063 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 1djpA1 GLN 1064 H -0.01 0.22 -0.05 -0.55 8.47 8.08 1djpA1 GLN 1064 HA -0.01 0.06 0.53 -0.75 4.36 4.18 1djpA1 GLN 1064 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.14 1djpA1 GLN 1064 HB3 -0.00 0.11 0.15 -0.04 2.02 2.23 1djpA1 GLN 1064 HG2 -0.00 0.00 -0.24 -0.04 2.40 2.11 1djpA1 GLN 1064 HG3 -0.00 0.02 -0.14 -0.04 2.39 2.23 1djpA1 GLN 1064 HE21 0.01 -0.08 -0.66 -0.04 6.97 6.19 1djpA1 GLN 1064 HE22 0.00 -0.02 -0.38 -0.04 7.69 7.26 1djpA1 ILE 1065 H -0.04 0.66 0.07 -0.55 8.25 8.39 1djpA1 ILE 1065 HA -0.02 0.31 1.05 -0.75 4.18 4.77 1djpA1 ILE 1065 HB -0.03 0.02 -0.02 -0.04 1.89 1.82 1djpA1 ILE 1065 HG12 -0.07 0.10 -0.06 -0.04 1.49 1.42 1djpA1 ILE 1065 HG13 -0.09 -0.18 -0.56 -0.04 1.21 0.33 1djpA1 ILE 1065 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.69 1djpA1 ILE 1065 HD13 -0.06 0.02 -0.22 -0.04 0.88 0.58 1djpA1 ALA 1066 H -0.02 0.31 0.12 -0.55 8.40 8.26 1djpA1 ALA 1066 HA 0.00 -0.06 0.71 -0.75 4.34 4.24 1djpA1 ALA 1066 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1djpA1 SER 1067 H -0.01 0.04 0.13 -0.55 8.46 8.08 1djpA1 SER 1067 HA -0.05 0.17 0.24 -0.75 4.49 4.10 1djpA1 SER 1067 HB2 0.24 0.10 -0.01 -0.04 3.95 4.24 1djpA1 SER 1067 HB3 -0.04 -0.04 0.11 -0.04 3.93 3.92 1djpA1 GLU 1068 H 0.02 0.01 -0.39 -0.55 8.60 7.70 1djpA1 GLU 1068 HA 0.03 0.13 0.47 -0.75 4.29 4.16 1djpA1 GLU 1068 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 1djpA1 GLU 1068 HB3 0.01 -0.11 0.05 -0.04 1.99 1.91 1djpA1 GLU 1068 HG2 -0.01 0.12 -0.27 -0.04 2.34 2.14 1djpA1 GLU 1068 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 1djpA1 SER 1069 H -0.00 0.47 -0.27 -0.55 8.46 8.11 1djpA1 SER 1069 HA -0.01 0.23 0.75 -0.75 4.49 4.71 1djpA1 SER 1069 HB2 -0.01 0.01 0.12 -0.04 3.95 4.02 1djpA1 SER 1069 HB3 -0.01 0.02 0.18 -0.04 3.93 4.07 1djpA1 ILE 1070 H 0.00 0.28 -0.41 -0.55 8.25 7.57 1djpA1 ILE 1070 HA -0.02 0.03 0.52 -0.75 4.18 3.95 1djpA1 ILE 1070 HB 0.00 -0.08 0.06 -0.04 1.89 1.84 1djpA1 ILE 1070 HG12 -0.02 0.12 -0.04 -0.04 1.49 1.50 1djpA1 ILE 1070 HG13 -0.02 -0.05 0.03 -0.04 1.21 1.13 1djpA1 ILE 1070 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1djpA1 ILE 1070 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 1djpA1 THR 1071 H -0.03 0.06 0.20 -0.55 8.28 7.97 1djpA1 THR 1071 HA -0.03 0.34 0.94 -0.75 4.39 4.88 1djpA1 THR 1071 HB -0.03 -0.00 0.15 -0.04 4.32 4.40 1djpA1 THR 1071 HG23 -0.02 0.07 -0.10 -0.04 1.22 1.13 1djpA1 ASN 1072 H -0.05 0.27 0.16 -0.55 8.53 8.37 1djpA1 ASN 1072 HA -0.14 0.10 0.38 -0.75 4.76 4.34 1djpA1 ASN 1072 HB2 -0.05 0.00 0.14 -0.04 2.88 2.94 1djpA1 ASN 1072 HB3 -0.07 0.07 0.01 -0.04 2.79 2.76 1djpA1 ASN 1072 HD21 -0.04 0.07 -0.03 -0.04 7.03 6.98 1djpA1 ASN 1072 HD22 -0.04 0.11 -0.07 -0.04 7.74 7.70 1djpA1 ASP 1073 H -0.04 0.08 -0.21 -0.55 8.40 7.68 1djpA1 ASP 1073 HA -0.03 0.19 0.49 -0.75 4.63 4.52 1djpA1 ASP 1073 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.63 1djpA1 ASP 1073 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.72 1djpA1 ASP 1074 H -0.04 0.11 -0.23 -0.55 8.40 7.69 1djpA1 ASP 1074 HA -0.01 0.10 0.48 -0.75 4.63 4.45 1djpA1 ASP 1074 HB2 -0.03 0.07 0.21 -0.04 2.71 2.92 1djpA1 ASP 1074 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 1djpA1 LEU 1075 H -0.10 0.35 -0.25 -0.55 8.37 7.82 1djpA1 LEU 1075 HA -0.08 -0.00 0.34 -0.75 4.35 3.85 1djpA1 LEU 1075 HB2 -0.36 0.23 0.12 -0.04 1.64 1.58 1djpA1 LEU 1075 HB3 -1.04 0.03 -0.09 -0.04 1.64 0.50 1djpA1 LEU 1075 HG -0.19 0.02 -0.09 -0.04 1.64 1.34 1djpA1 LEU 1075 HD13 -0.52 0.01 -0.08 -0.04 0.93 0.30 1djpA1 LEU 1075 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1djpA1 LEU 1076 H -0.07 0.34 -0.20 -0.55 8.37 7.91 1djpA1 LEU 1076 HA 0.16 0.07 0.41 -0.75 4.35 4.24 1djpA1 LEU 1076 HB2 0.00 -0.00 0.15 -0.04 1.64 1.75 1djpA1 LEU 1076 HB3 0.04 0.06 -0.05 -0.04 1.64 1.65 1djpA1 LEU 1076 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 1djpA1 LEU 1076 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1djpA1 LEU 1076 HD23 0.13 0.02 -0.15 -0.04 0.89 0.86 1djpA1 LYS 1077 H 0.02 0.46 -0.22 -0.55 8.42 8.12 1djpA1 LYS 1077 HA 0.03 0.07 0.40 -0.75 4.32 4.07 1djpA1 LYS 1077 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1djpA1 LYS 1077 HB3 0.02 0.04 0.18 -0.04 1.79 1.98 1djpA1 LYS 1077 HG2 0.02 -0.04 -0.17 -0.04 1.46 1.23 1djpA1 LYS 1077 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1djpA1 LYS 1077 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.56 1djpA1 LYS 1077 HD3 0.01 0.07 0.00 -0.04 1.68 1.72 1djpA1 LYS 1077 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1djpA1 LYS 1077 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1djpA1 LEU 1078 H 0.05 0.54 -0.11 -0.55 8.37 8.30 1djpA1 LEU 1078 HA 0.06 0.01 0.39 -0.75 4.35 4.06 1djpA1 LEU 1078 HB2 0.06 0.01 0.08 -0.04 1.64 1.74 1djpA1 LEU 1078 HB3 0.11 0.09 0.09 -0.04 1.64 1.89 1djpA1 LEU 1078 HG 0.10 0.02 -0.19 -0.04 1.64 1.53 1djpA1 LEU 1078 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 1djpA1 LEU 1078 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 1djpA1 GLY 1079 H 0.18 0.65 -0.18 -0.55 8.43 8.53 1djpA1 GLY 1079 HA2 0.12 -0.03 0.31 -0.51 4.01 3.90 1djpA1 GLY 1079 HA3 0.23 0.11 0.26 -0.51 4.01 4.10 1djpA1 LYS 1080 H 0.08 0.48 -0.37 -0.55 8.42 8.06 1djpA1 LYS 1080 HA 0.03 0.05 0.58 -0.75 4.32 4.23 1djpA1 LYS 1080 HB2 0.04 0.08 0.14 -0.04 1.87 2.08 1djpA1 LYS 1080 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 1djpA1 LYS 1080 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 1djpA1 LYS 1080 HG3 0.06 0.22 0.08 -0.04 1.46 1.78 1djpA1 LYS 1080 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1djpA1 LYS 1080 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1djpA1 LYS 1080 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 1djpA1 LYS 1080 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 1djpA1 ARG 1081 H 0.04 0.53 -0.06 -0.55 8.46 8.43 1djpA1 ARG 1081 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1djpA1 ARG 1081 HB2 0.03 0.05 0.11 -0.04 1.90 2.04 1djpA1 ARG 1081 HB3 0.04 0.06 0.14 -0.04 1.80 1.99 1djpA1 ARG 1081 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 1djpA1 ARG 1081 HG3 0.02 -0.01 -0.15 -0.04 1.67 1.49 1djpA1 ARG 1081 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1djpA1 ARG 1081 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1djpA1 VAL 1082 H 0.04 0.52 -0.26 -0.55 8.24 7.99 1djpA1 VAL 1082 HA 0.03 0.02 0.35 -0.75 4.13 3.77 1djpA1 VAL 1082 HB 0.04 0.11 0.07 -0.04 2.12 2.29 1djpA1 VAL 1082 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1djpA1 VAL 1082 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1djpA1 ALA 1083 H 0.02 0.36 -0.26 -0.55 8.40 7.97 1djpA1 ALA 1083 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1djpA1 ALA 1083 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1djpA1 GLU 1084 H 0.02 0.45 -0.27 -0.55 8.60 8.25 1djpA1 GLU 1084 HA 0.01 0.02 0.37 -0.75 4.29 3.94 1djpA1 GLU 1084 HB2 0.01 0.12 0.12 -0.04 2.09 2.31 1djpA1 GLU 1084 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 1djpA1 GLU 1084 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1djpA1 GLU 1084 HG3 0.01 0.16 0.06 -0.04 2.34 2.53 1djpA1 LEU 1085 H 0.01 0.41 -0.23 -0.55 8.37 8.02 1djpA1 LEU 1085 HA 0.01 -0.02 0.45 -0.75 4.35 4.04 1djpA1 LEU 1085 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 1djpA1 LEU 1085 HB3 0.01 0.01 -0.09 -0.04 1.64 1.53 1djpA1 LEU 1085 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1djpA1 LEU 1085 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1djpA1 LEU 1085 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1djpA1 ALA 1086 H 0.01 0.45 -0.27 -0.55 8.40 8.05 1djpA1 ALA 1086 HA 0.01 0.06 0.29 -0.75 4.34 3.95 1djpA1 ALA 1086 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 1djpA1 ASP 1087 H 0.00 0.31 -0.31 -0.55 8.40 7.85 1djpA1 ASP 1087 HA 0.00 0.09 0.61 -0.75 4.63 4.57 1djpA1 ASP 1087 HB2 0.00 0.08 0.09 -0.04 2.71 2.84 1djpA1 ASP 1087 HB3 0.00 -0.10 0.07 -0.04 2.70 2.64 1djpA1 SER 1088 H 0.00 0.28 -0.36 -0.55 8.46 7.84 1djpA1 SER 1088 HA 0.00 -0.00 0.63 -0.75 4.49 4.36 1djpA1 SER 1088 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 1djpA1 SER 1088 HB3 0.00 0.25 0.15 -0.04 3.93 4.29 1djpA1 ASN 1089 H 0.00 0.10 0.19 -0.55 8.53 8.27 1djpA1 ASN 1089 HA -0.00 0.28 0.62 -0.75 4.76 4.90 1djpA1 ASN 1089 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 1djpA1 ASN 1089 HB3 -0.00 -0.00 0.11 -0.04 2.79 2.86 1djpA1 ASN 1089 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1djpA1 ASN 1089 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.73 1djpA1 ASP 1090 H 0.00 0.01 -0.25 -0.55 8.40 7.61 1djpA1 ASP 1090 HA -0.00 0.16 0.62 -0.75 4.63 4.65 1djpA1 ASP 1090 HB2 0.00 -0.05 0.04 -0.04 2.71 2.66 1djpA1 ASP 1090 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.65 1djpA1 VAL 1091 H 0.00 0.34 -0.56 -0.55 8.24 7.47 1djpA1 VAL 1091 HA 0.00 0.12 0.87 -0.75 4.13 4.37 1djpA1 VAL 1091 HB 0.00 0.35 0.09 -0.04 2.12 2.52 1djpA1 VAL 1091 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.62 1djpA1 VAL 1091 HG23 0.00 -0.09 -0.18 -0.04 0.95 0.65 1djpA1 ASP 1092 H -0.00 0.66 0.34 -0.55 8.40 8.86 1djpA1 ASP 1092 HA -0.00 0.19 0.95 -0.75 4.63 5.01 1djpA1 ASP 1092 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1djpA1 ASP 1092 HB3 -0.00 0.03 0.02 -0.04 2.70 2.70 1djpA1 GLY 1093 H 0.00 0.28 0.31 -0.55 8.43 8.47 1djpA1 GLY 1093 HA2 0.01 0.25 0.73 -0.51 4.01 4.49 1djpA1 GLY 1093 HA3 0.01 0.13 0.25 -0.51 4.01 3.89 1djpA1 ILE 1094 H 0.01 0.82 0.25 -0.55 8.25 8.79 1djpA1 ILE 1094 HA 0.01 0.18 1.12 -0.75 4.18 4.73 1djpA1 ILE 1094 HB 0.02 0.05 0.13 -0.04 1.89 2.04 1djpA1 ILE 1094 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1djpA1 ILE 1094 HG13 0.01 -0.03 -0.62 -0.04 1.21 0.52 1djpA1 ILE 1094 HG23 0.02 -0.04 -0.18 -0.04 0.93 0.69 1djpA1 ILE 1094 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1djpA1 VAL 1095 H 0.01 0.73 0.35 -0.55 8.24 8.78 1djpA1 VAL 1095 HA 0.01 0.33 1.04 -0.75 4.13 4.77 1djpA1 VAL 1095 HB 0.01 -0.06 0.03 -0.04 2.12 2.05 1djpA1 VAL 1095 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 1djpA1 VAL 1095 HG23 -0.00 0.02 -0.34 -0.04 0.95 0.59 1djpA1 ILE 1096 H 0.02 0.73 0.35 -0.55 8.25 8.80 1djpA1 ILE 1096 HA 0.04 0.24 1.09 -0.75 4.18 4.80 1djpA1 ILE 1096 HB 0.05 -0.07 0.10 -0.04 1.89 1.93 1djpA1 ILE 1096 HG12 0.05 0.02 -0.10 -0.04 1.49 1.43 1djpA1 ILE 1096 HG13 0.04 -0.07 -0.59 -0.04 1.21 0.55 1djpA1 ILE 1096 HG23 0.11 0.01 -0.16 -0.04 0.93 0.85 1djpA1 ILE 1096 HD13 0.05 0.00 -0.18 -0.04 0.88 0.72 1djpA1 THR 1097 H 0.04 0.26 0.09 -0.55 8.28 8.12 1djpA1 THR 1097 HA 0.04 0.29 0.80 -0.75 4.39 4.77 1djpA1 THR 1097 HB 0.03 -0.04 0.07 -0.04 4.32 4.33 1djpA1 THR 1097 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1djpA1 HIS 1098 H 0.11 0.71 0.35 -0.55 8.41 9.04 1djpA1 HIS 1098 HA 0.02 0.05 0.69 -0.75 4.63 4.64 1djpA1 HIS 1098 HB2 0.02 0.11 -0.38 -0.04 3.26 2.97 1djpA1 HIS 1098 HB3 0.01 -0.00 -0.13 -0.04 3.20 3.03 1djpA1 HIS 1098 HD2 0.03 0.08 -0.12 -0.04 6.97 6.92 1djpA1 HIS 1098 HE1 0.05 -0.14 -0.29 -0.04 7.75 7.33 1djpA1 GLY 1099 H -0.15 0.19 -0.03 -0.55 8.43 7.90 1djpA1 GLY 1099 HA2 0.11 -0.15 0.58 -0.51 4.01 4.04 1djpA1 GLY 1099 HA3 0.08 -0.12 0.41 -0.51 4.01 3.87 1djpA1 THR 1100 H 0.17 0.08 0.27 -0.55 8.28 8.26 1djpA1 THR 1100 HA 0.31 0.15 0.32 -0.75 4.39 4.42 1djpA1 THR 1100 HB 0.40 0.09 0.00 -0.04 4.32 4.77 1djpA1 THR 1100 HG23 0.23 -0.01 0.00 -0.04 1.22 1.41 1djpA1 ASP 1101 H 0.14 -0.05 -0.23 -0.55 8.40 7.73 1djpA1 ASP 1101 HA 0.07 0.15 0.31 -0.75 4.63 4.41 1djpA1 ASP 1101 HB2 0.08 -0.22 -0.02 -0.04 2.71 2.52 1djpA1 ASP 1101 HB3 0.05 0.14 -0.12 -0.04 2.70 2.74 1djpA1 THR 1102 H 0.20 0.08 -0.27 -0.55 8.28 7.75 1djpA1 THR 1102 HA 0.10 0.28 0.92 -0.75 4.39 4.93 1djpA1 THR 1102 HB 0.10 -0.01 0.14 -0.04 4.32 4.50 1djpA1 THR 1102 HG23 0.06 0.00 -0.20 -0.04 1.22 1.04 1djpA1 LEU 1103 H 0.17 0.31 -0.37 -0.55 8.37 7.94 1djpA1 LEU 1103 HA -0.60 0.03 0.28 -0.75 4.35 3.31 1djpA1 LEU 1103 HB2 0.09 0.12 -0.14 -0.04 1.64 1.67 1djpA1 LEU 1103 HB3 0.12 0.06 -0.03 -0.04 1.64 1.74 1djpA1 LEU 1103 HG -0.23 -0.02 -0.17 -0.04 1.64 1.18 1djpA1 LEU 1103 HD13 -0.16 0.02 -0.35 -0.04 0.93 0.40 1djpA1 LEU 1103 HD23 -0.35 0.02 -0.39 -0.04 0.89 0.14 1djpA1 GLU 1104 H 0.18 0.14 -0.27 -0.55 8.60 8.10 1djpA1 GLU 1104 HA 0.08 0.16 0.29 -0.75 4.29 4.06 1djpA1 GLU 1104 HB2 0.12 0.37 0.08 -0.04 2.09 2.63 1djpA1 GLU 1104 HB3 0.26 -0.13 0.01 -0.04 1.99 2.09 1djpA1 GLU 1104 HG2 0.11 -0.14 -0.08 -0.04 2.34 2.19 1djpA1 GLU 1104 HG3 0.10 0.04 -0.31 -0.04 2.34 2.13 1djpA1 GLU 1105 H 0.07 0.13 -0.52 -0.55 8.60 7.74 1djpA1 GLU 1105 HA 0.15 0.15 0.49 -0.75 4.29 4.33 1djpA1 GLU 1105 HB2 0.06 0.09 0.11 -0.04 2.09 2.31 1djpA1 GLU 1105 HB3 0.07 0.03 -0.01 -0.04 1.99 2.03 1djpA1 GLU 1105 HG2 0.09 0.04 -0.12 -0.04 2.34 2.31 1djpA1 GLU 1105 HG3 0.08 -0.11 -0.04 -0.04 2.34 2.23 1djpA1 THR 1106 H -0.01 0.37 -0.01 -0.55 8.28 8.08 1djpA1 THR 1106 HA 0.11 0.05 0.35 -0.75 4.39 4.14 1djpA1 THR 1106 HB -0.30 0.03 0.08 -0.04 4.32 4.08 1djpA1 THR 1106 HG23 0.12 0.01 -0.20 -0.04 1.22 1.11 1djpA1 ALA 1107 H -0.02 0.63 -0.12 -0.55 8.40 8.35 1djpA1 ALA 1107 HA 0.05 -0.01 0.29 -0.75 4.34 3.91 1djpA1 ALA 1107 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1djpA1 TYR 1108 H 0.23 0.29 -0.48 -0.55 8.29 7.78 1djpA1 TYR 1108 HA 0.07 0.01 0.32 -0.75 4.56 4.21 1djpA1 TYR 1108 HB2 0.08 0.29 0.22 -0.04 3.06 3.61 1djpA1 TYR 1108 HB3 0.09 -0.01 0.13 -0.04 2.98 3.16 1djpA1 TYR 1108 HD2 0.08 -0.08 0.07 -0.04 7.15 7.17 1djpA1 TYR 1108 HE2 0.08 0.07 -0.01 -0.04 6.85 6.95 1djpA1 PHE 1109 H 0.25 0.43 -0.16 -0.55 8.34 8.31 1djpA1 PHE 1109 HA -0.17 0.04 0.35 -0.75 4.62 4.09 1djpA1 PHE 1109 HB2 -0.03 0.00 0.09 -0.04 3.15 3.17 1djpA1 PHE 1109 HB3 -0.00 0.10 0.22 -0.04 3.06 3.34 1djpA1 PHE 1109 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.15 1djpA1 PHE 1109 HE2 -0.04 0.07 -0.11 -0.04 7.38 7.26 1djpA1 PHE 1109 HZ -0.02 0.04 -0.18 -0.04 7.32 7.11 1djpA1 LEU 1110 H 0.13 0.60 -0.10 -0.55 8.37 8.45 1djpA1 LEU 1110 HA -0.23 -0.01 0.33 -0.75 4.35 3.68 1djpA1 LEU 1110 HB2 0.05 0.12 0.04 -0.04 1.64 1.81 1djpA1 LEU 1110 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 1djpA1 LEU 1110 HG 0.20 0.09 -0.01 -0.04 1.64 1.88 1djpA1 LEU 1110 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 1djpA1 LEU 1110 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 1djpA1 ASN 1111 H 0.05 0.35 -0.43 -0.55 8.53 7.96 1djpA1 ASN 1111 HA 0.07 -0.06 0.53 -0.75 4.76 4.56 1djpA1 ASN 1111 HB2 0.17 0.08 0.14 -0.04 2.88 3.23 1djpA1 ASN 1111 HB3 0.24 0.23 0.08 -0.04 2.79 3.30 1djpA1 ASN 1111 HD21 0.24 0.05 0.00 -0.04 7.03 7.28 1djpA1 ASN 1111 HD22 0.39 0.12 -0.03 -0.04 7.74 8.17 1djpA1 LEU 1112 H -0.13 0.38 -0.37 -0.55 8.37 7.70 1djpA1 LEU 1112 HA 0.10 0.11 0.72 -0.75 4.35 4.54 1djpA1 LEU 1112 HB2 -0.31 0.11 0.11 -0.04 1.64 1.50 1djpA1 LEU 1112 HB3 -0.20 -0.08 -0.04 -0.04 1.64 1.27 1djpA1 LEU 1112 HG -0.51 0.19 -0.01 -0.04 1.64 1.27 1djpA1 LEU 1112 HD13 -0.67 -0.04 -0.13 -0.04 0.93 0.05 1djpA1 LEU 1112 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1djpA1 VAL 1113 H -0.29 0.33 0.01 -0.55 8.24 7.74 1djpA1 VAL 1113 HA -0.05 0.34 0.82 -0.75 4.13 4.48 1djpA1 VAL 1113 HB -0.20 -0.18 0.01 -0.04 2.12 1.70 1djpA1 VAL 1113 HG13 -0.37 0.02 -0.20 -0.04 0.97 0.38 1djpA1 VAL 1113 HG23 -0.72 0.05 -0.16 -0.04 0.95 0.08 1djpA1 GLN 1114 H -0.08 0.43 -0.06 -0.55 8.47 8.21 1djpA1 GLN 1114 HA -0.04 0.03 0.82 -0.75 4.36 4.42 1djpA1 GLN 1114 HB2 -0.01 0.11 0.20 -0.04 2.15 2.41 1djpA1 GLN 1114 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.93 1djpA1 GLN 1114 HG2 -0.10 -0.07 0.04 -0.04 2.40 2.23 1djpA1 GLN 1114 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.28 1djpA1 GLN 1114 HE21 0.01 0.71 0.24 -0.04 6.97 7.89 1djpA1 GLN 1114 HE22 -0.01 -0.14 0.02 -0.04 7.69 7.52 1djpA1 LYS 1115 H -0.01 0.12 0.09 -0.55 8.42 8.07 1djpA1 LYS 1115 HA 0.00 0.22 0.28 -0.75 4.32 4.07 1djpA1 LYS 1115 HB2 -0.00 -0.12 0.20 -0.04 1.87 1.91 1djpA1 LYS 1115 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 1djpA1 LYS 1115 HG2 0.00 0.15 -0.08 -0.04 1.46 1.50 1djpA1 LYS 1115 HG3 -0.00 -0.12 0.02 -0.04 1.46 1.31 1djpA1 LYS 1115 HD2 -0.01 -0.14 0.03 -0.04 1.69 1.52 1djpA1 LYS 1115 HD3 -0.01 0.14 0.05 -0.04 1.68 1.82 1djpA1 LYS 1115 HE2 -0.02 0.33 -0.04 -0.04 2.99 3.22 1djpA1 LYS 1115 HE3 -0.02 -0.20 -0.08 -0.04 2.99 2.65 1djpA1 THR 1116 H 0.02 0.48 0.04 -0.55 8.28 8.27 1djpA1 THR 1116 HA 0.00 0.12 0.61 -0.75 4.39 4.36 1djpA1 THR 1116 HB 0.00 0.10 -0.28 -0.04 4.32 4.10 1djpA1 THR 1116 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 1djpA1 ASP 1117 H 0.00 0.20 0.18 -0.55 8.40 8.23 1djpA1 ASP 1117 HA 0.02 0.12 0.95 -0.75 4.63 4.97 1djpA1 ASP 1117 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 1djpA1 ASP 1117 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1djpA1 LYS 1118 H 0.01 -0.02 -0.04 -0.55 8.42 7.81 1djpA1 LYS 1118 HA 0.00 0.15 0.53 -0.75 4.32 4.25 1djpA1 LYS 1118 HB2 0.01 -0.12 -0.01 -0.04 1.87 1.70 1djpA1 LYS 1118 HB3 0.01 0.20 -0.07 -0.04 1.79 1.89 1djpA1 LYS 1118 HG2 -0.00 0.04 0.11 -0.04 1.46 1.56 1djpA1 LYS 1118 HG3 -0.00 -0.19 0.10 -0.04 1.46 1.33 1djpA1 LYS 1118 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1djpA1 LYS 1118 HD3 0.00 0.06 -0.07 -0.04 1.68 1.63 1djpA1 LYS 1118 HE2 -0.00 -0.11 0.11 -0.04 2.99 2.95 1djpA1 LYS 1118 HE3 -0.00 -0.14 0.09 -0.04 2.99 2.90 1djpA1 PRO 1119 HA 0.03 0.06 0.36 -0.51 4.44 4.38 1djpA1 PRO 1119 HB2 0.02 -0.10 0.17 -0.04 2.28 2.33 1djpA1 PRO 1119 HB3 0.05 0.02 -0.02 -0.04 2.02 2.03 1djpA1 PRO 1119 HG2 0.02 0.22 0.04 -0.04 2.03 2.27 1djpA1 PRO 1119 HG3 0.02 -0.02 -0.22 -0.04 2.03 1.77 1djpA1 PRO 1119 HD2 0.01 0.39 0.41 -0.04 3.68 4.45 1djpA1 PRO 1119 HD3 0.00 0.05 0.31 -0.04 3.65 3.98 1djpA1 ILE 1120 H 0.03 0.28 0.14 -0.55 8.25 8.15 1djpA1 ILE 1120 HA 0.02 0.24 0.90 -0.75 4.18 4.58 1djpA1 ILE 1120 HB 0.03 -0.05 0.12 -0.04 1.89 1.94 1djpA1 ILE 1120 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1djpA1 ILE 1120 HG13 0.02 0.23 -0.46 -0.04 1.21 0.96 1djpA1 ILE 1120 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 1djpA1 ILE 1120 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1djpA1 VAL 1121 H 0.02 0.83 0.32 -0.55 8.24 8.86 1djpA1 VAL 1121 HA 0.02 0.39 1.16 -0.75 4.13 4.94 1djpA1 VAL 1121 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1djpA1 VAL 1121 HG13 -0.00 -0.04 -0.23 -0.04 0.97 0.65 1djpA1 VAL 1121 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 1djpA1 VAL 1122 H -0.01 0.66 0.37 -0.55 8.24 8.70 1djpA1 VAL 1122 HA 0.00 0.19 0.98 -0.75 4.13 4.56 1djpA1 VAL 1122 HB -0.07 -0.04 0.04 -0.04 2.12 2.00 1djpA1 VAL 1122 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 1djpA1 VAL 1122 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1djpA1 VAL 1123 H 0.00 0.70 0.38 -0.55 8.24 8.77 1djpA1 VAL 1123 HA -0.09 0.09 0.81 -0.75 4.13 4.19 1djpA1 VAL 1123 HB -0.02 0.06 -0.19 -0.04 2.12 1.93 1djpA1 VAL 1123 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1djpA1 VAL 1123 HG23 -0.01 0.05 -0.07 -0.04 0.95 0.88 1djpA1 GLY 1124 H -0.05 0.25 0.13 -0.55 8.43 8.21 1djpA1 GLY 1124 HA2 0.03 0.06 0.69 -0.51 4.01 4.28 1djpA1 GLY 1124 HA3 0.04 0.05 0.39 -0.51 4.01 3.98 1djpA1 SER 1125 H 0.06 0.15 0.23 -0.55 8.46 8.35 1djpA1 SER 1125 HA 0.05 0.17 0.56 -0.75 4.49 4.51 1djpA1 SER 1125 HB2 -0.00 -0.11 0.03 -0.04 3.95 3.82 1djpA1 SER 1125 HB3 0.00 0.15 -0.24 -0.04 3.93 3.80 1djpA1 MET 1126 H 0.04 0.16 0.18 -0.55 8.47 8.29 1djpA1 MET 1126 HA 0.08 0.09 0.78 -0.75 4.52 4.72 1djpA1 MET 1126 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 1djpA1 MET 1126 HB3 0.05 0.22 0.01 -0.04 2.03 2.26 1djpA1 MET 1126 HG2 0.11 -0.11 -0.05 -0.04 2.63 2.55 1djpA1 MET 1126 HG3 0.05 0.33 -0.12 -0.04 2.56 2.79 1djpA1 MET 1126 HE3 0.01 0.07 -0.05 -0.04 2.10 2.09 1djpA1 ARG 1127 H -0.03 -0.09 0.00 -0.55 8.46 7.79 1djpA1 ARG 1127 HA -0.11 0.50 0.99 -0.75 4.34 4.97 1djpA1 ARG 1127 HB2 -0.04 -0.35 0.14 -0.04 1.90 1.60 1djpA1 ARG 1127 HB3 -0.05 0.15 0.05 -0.04 1.80 1.91 1djpA1 ARG 1127 HG2 0.00 0.19 -0.02 -0.04 1.67 1.80 1djpA1 ARG 1127 HG3 0.00 -0.19 -0.18 -0.04 1.67 1.26 1djpA1 ARG 1127 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1djpA1 ARG 1127 HD3 -0.01 0.13 -0.08 -0.04 3.22 3.22 1djpA1 PRO 1128 HA -0.28 0.29 0.50 -0.51 4.44 4.44 1djpA1 PRO 1128 HB2 -0.17 -0.08 -0.20 -0.04 2.28 1.79 1djpA1 PRO 1128 HB3 -0.66 -0.02 -0.18 -0.04 2.02 1.12 1djpA1 PRO 1128 HG2 -0.11 0.03 0.07 -0.04 2.03 1.99 1djpA1 PRO 1128 HG3 -0.13 0.07 -0.16 -0.04 2.03 1.77 1djpA1 PRO 1128 HD2 -0.15 0.18 0.25 -0.04 3.68 3.92 1djpA1 PRO 1128 HD3 -0.86 0.15 -0.07 -0.04 3.65 2.83 1djpA1 GLY 1129 H -0.09 0.33 0.16 -0.55 8.43 8.28 1djpA1 GLY 1129 HA2 -0.04 -0.04 0.39 -0.51 4.01 3.80 1djpA1 GLY 1129 HA3 -0.04 0.11 0.37 -0.51 4.01 3.95 1djpA1 THR 1130 H -0.05 -0.04 -0.52 -0.55 8.28 7.11 1djpA1 THR 1130 HA -0.02 0.16 0.57 -0.75 4.39 4.36 1djpA1 THR 1130 HB -0.00 0.07 -0.00 -0.04 4.32 4.35 1djpA1 THR 1130 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 1djpA1 ALA 1131 H -0.04 0.37 -0.26 -0.55 8.40 7.92 1djpA1 ALA 1131 HA -0.01 0.10 0.65 -0.75 4.34 4.32 1djpA1 ALA 1131 HB3 -0.02 0.06 -0.04 -0.04 1.41 1.37 1djpA1 MET 1132 H -0.00 0.57 0.23 -0.55 8.47 8.72 1djpA1 MET 1132 HA -0.01 0.04 0.54 -0.75 4.52 4.34 1djpA1 MET 1132 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 1djpA1 MET 1132 HB3 -0.00 -0.01 -0.07 -0.04 2.03 1.90 1djpA1 MET 1132 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1djpA1 MET 1132 HG3 -0.00 -0.03 -0.04 -0.04 2.56 2.45 1djpA1 MET 1132 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.88 1djpA1 SER 1133 H -0.01 0.14 0.16 -0.55 8.46 8.21 1djpA1 SER 1133 HA -0.01 0.03 0.33 -0.75 4.49 4.08 1djpA1 SER 1133 HB2 -0.01 0.15 0.01 -0.04 3.95 4.06 1djpA1 SER 1133 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.99 1djpA1 ALA 1134 H -0.02 0.21 -0.27 -0.55 8.40 7.78 1djpA1 ALA 1134 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1djpA1 ALA 1134 HB3 -0.03 0.04 -0.06 -0.04 1.41 1.31 1djpA1 ASP 1135 H -0.02 0.09 0.21 -0.55 8.40 8.13 1djpA1 ASP 1135 HA -0.00 0.22 0.69 -0.75 4.63 4.78 1djpA1 ASP 1135 HB2 0.01 -0.01 0.26 -0.04 2.71 2.93 1djpA1 ASP 1135 HB3 0.01 0.14 0.18 -0.04 2.70 2.98 1djpA1 GLY 1136 H -0.02 0.16 -0.23 -0.55 8.43 7.80 1djpA1 GLY 1136 HA2 0.00 0.08 0.34 -0.51 4.01 3.93 1djpA1 GLY 1136 HA3 -0.01 0.11 0.26 -0.51 4.01 3.87 1djpA1 MET 1137 H -0.00 0.20 -0.10 -0.55 8.47 8.02 1djpA1 MET 1137 HA 0.02 0.10 0.35 -0.75 4.52 4.24 1djpA1 MET 1137 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1djpA1 MET 1137 HB3 -0.00 0.07 -0.02 -0.04 2.03 2.03 1djpA1 MET 1137 HG2 -0.01 0.17 0.01 -0.04 2.63 2.76 1djpA1 MET 1137 HG3 0.00 -0.03 0.01 -0.04 2.56 2.49 1djpA1 MET 1137 HE3 -0.02 -0.05 0.00 -0.04 2.10 2.00 1djpA1 LEU 1138 H 0.00 0.17 -0.17 -0.55 8.37 7.82 1djpA1 LEU 1138 HA 0.03 0.09 0.47 -0.75 4.35 4.19 1djpA1 LEU 1138 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1djpA1 LEU 1138 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 1djpA1 LEU 1138 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1djpA1 LEU 1138 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1djpA1 LEU 1138 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1djpA1 ASN 1139 H 0.03 0.30 -0.20 -0.55 8.53 8.11 1djpA1 ASN 1139 HA 0.03 0.03 0.47 -0.75 4.76 4.54 1djpA1 ASN 1139 HB2 0.02 0.07 0.28 -0.04 2.88 3.21 1djpA1 ASN 1139 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1djpA1 ASN 1139 HD21 0.03 -0.20 0.18 -0.04 7.03 7.00 1djpA1 ASN 1139 HD22 0.02 0.14 0.25 -0.04 7.74 8.10 1djpA1 LEU 1140 H 0.04 0.51 -0.15 -0.55 8.37 8.23 1djpA1 LEU 1140 HA 0.02 0.01 0.37 -0.75 4.35 4.00 1djpA1 LEU 1140 HB2 0.04 0.11 0.09 -0.04 1.64 1.83 1djpA1 LEU 1140 HB3 0.06 0.08 -0.06 -0.04 1.64 1.68 1djpA1 LEU 1140 HG 0.02 -0.08 -0.08 -0.04 1.64 1.45 1djpA1 LEU 1140 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1djpA1 LEU 1140 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1djpA1 TYR 1141 H 0.16 0.46 -0.15 -0.55 8.29 8.21 1djpA1 TYR 1141 HA 0.00 0.04 0.37 -0.75 4.56 4.22 1djpA1 TYR 1141 HB2 0.00 0.06 0.11 -0.04 3.06 3.19 1djpA1 TYR 1141 HB3 0.00 0.07 0.15 -0.04 2.98 3.16 1djpA1 TYR 1141 HD2 0.00 -0.03 -0.19 -0.04 7.15 6.89 1djpA1 TYR 1141 HE2 0.01 -0.01 -0.19 -0.04 6.85 6.62 1djpA1 ASN 1142 H 0.14 0.61 -0.15 -0.55 8.53 8.59 1djpA1 ASN 1142 HA 0.02 -0.00 0.32 -0.75 4.76 4.35 1djpA1 ASN 1142 HB2 0.04 0.13 0.05 -0.04 2.88 3.06 1djpA1 ASN 1142 HB3 0.02 -0.00 -0.12 -0.04 2.79 2.64 1djpA1 ASN 1142 HD21 0.05 -0.03 -0.02 -0.04 7.03 6.99 1djpA1 ASN 1142 HD22 0.03 -0.09 -0.09 -0.04 7.74 7.55 1djpA1 ALA 1143 H 0.01 0.40 -0.35 -0.55 8.40 7.91 1djpA1 ALA 1143 HA -0.01 0.01 0.33 -0.75 4.34 3.91 1djpA1 ALA 1143 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 1djpA1 VAL 1144 H -0.05 0.51 -0.16 -0.55 8.24 7.99 1djpA1 VAL 1144 HA -0.04 0.02 0.31 -0.75 4.13 3.67 1djpA1 VAL 1144 HB -0.15 0.09 0.04 -0.04 2.12 2.06 1djpA1 VAL 1144 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1djpA1 VAL 1144 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 1djpA1 ALA 1145 H -0.16 0.40 -0.32 -0.55 8.40 7.78 1djpA1 ALA 1145 HA -0.14 0.07 0.32 -0.75 4.34 3.84 1djpA1 ALA 1145 HB3 -0.16 0.04 0.01 -0.04 1.41 1.26 1djpA1 VAL 1146 H -0.04 0.53 -0.30 -0.55 8.24 7.89 1djpA1 VAL 1146 HA 0.03 0.03 0.41 -0.75 4.13 3.85 1djpA1 VAL 1146 HB 0.00 0.07 0.03 -0.04 2.12 2.18 1djpA1 VAL 1146 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.82 1djpA1 VAL 1146 HG23 -0.04 -0.00 -0.14 -0.04 0.95 0.72 1djpA1 ALA 1147 H -0.01 0.45 -0.23 -0.55 8.40 8.07 1djpA1 ALA 1147 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1djpA1 ALA 1147 HB3 0.00 -0.04 -0.14 -0.04 1.41 1.19 1djpA1 SER 1148 H -0.02 0.49 -0.35 -0.55 8.46 8.03 1djpA1 SER 1148 HA -0.01 0.06 0.46 -0.75 4.49 4.25 1djpA1 SER 1148 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.92 1djpA1 SER 1148 HB3 -0.03 -0.09 -0.09 -0.04 3.93 3.68 1djpA1 ASN 1149 H 0.02 0.24 -0.64 -0.55 8.53 7.60 1djpA1 ASN 1149 HA 0.01 0.05 0.71 -0.75 4.76 4.78 1djpA1 ASN 1149 HB2 0.02 0.23 0.11 -0.04 2.88 3.20 1djpA1 ASN 1149 HB3 0.09 0.13 0.16 -0.04 2.79 3.13 1djpA1 ASN 1149 HD21 0.16 0.00 -0.00 -0.04 7.03 7.15 1djpA1 ASN 1149 HD22 0.17 0.03 -0.03 -0.04 7.74 7.87 1djpA1 LYS 1150 H 0.00 0.19 0.21 -0.55 8.42 8.27 1djpA1 LYS 1150 HA -0.01 0.15 0.43 -0.75 4.32 4.13 1djpA1 LYS 1150 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 1djpA1 LYS 1150 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 1djpA1 LYS 1150 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1djpA1 LYS 1150 HG3 -0.04 0.01 -0.32 -0.04 1.46 1.08 1djpA1 LYS 1150 HD2 -0.03 0.02 0.14 -0.04 1.69 1.78 1djpA1 LYS 1150 HD3 -0.02 0.01 0.05 -0.04 1.68 1.67 1djpA1 LYS 1150 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 1djpA1 LYS 1150 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1djpA1 ASP 1151 H 0.02 0.04 -0.22 -0.55 8.40 7.69 1djpA1 ASP 1151 HA -0.12 0.10 0.45 -0.75 4.63 4.30 1djpA1 ASP 1151 HB2 0.10 -0.06 0.04 -0.04 2.71 2.75 1djpA1 ASP 1151 HB3 0.02 0.03 -0.09 -0.04 2.70 2.62 1djpA1 SER 1152 H 0.05 0.38 -0.49 -0.55 8.46 7.85 1djpA1 SER 1152 HA 0.03 0.03 0.50 -0.75 4.49 4.31 1djpA1 SER 1152 HB2 0.08 0.27 0.11 -0.04 3.95 4.37 1djpA1 SER 1152 HB3 0.16 -0.15 0.05 -0.04 3.93 3.94 1djpA1 ARG 1153 H -0.06 0.28 -0.28 -0.55 8.46 7.85 1djpA1 ARG 1153 HA -0.03 0.18 0.57 -0.75 4.34 4.32 1djpA1 ARG 1153 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 1djpA1 ARG 1153 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.75 1djpA1 ARG 1153 HG2 -0.01 0.04 0.12 -0.04 1.67 1.77 1djpA1 ARG 1153 HG3 -0.02 0.02 0.15 -0.04 1.67 1.78 1djpA1 ARG 1153 HD2 -0.02 -0.07 0.11 -0.04 3.22 3.20 1djpA1 ARG 1153 HD3 -0.03 -0.07 0.05 -0.04 3.22 3.13 1djpA1 GLY 1154 H -0.01 0.36 0.32 -0.55 8.43 8.55 1djpA1 GLY 1154 HA2 0.03 -0.08 0.41 -0.51 4.01 3.86 1djpA1 GLY 1154 HA3 -0.03 0.07 0.43 -0.51 4.01 3.97 1djpA1 LYS 1155 H -0.07 0.29 -0.23 -0.55 8.42 7.86 1djpA1 LYS 1155 HA -0.15 0.20 0.94 -0.75 4.32 4.56 1djpA1 LYS 1155 HB2 -0.16 0.17 -0.02 -0.04 1.87 1.81 1djpA1 LYS 1155 HB3 -0.12 -0.12 0.13 -0.04 1.79 1.64 1djpA1 LYS 1155 HG2 -0.31 -0.07 -0.01 -0.04 1.46 1.03 1djpA1 LYS 1155 HG3 -0.33 0.13 -0.36 -0.04 1.46 0.86 1djpA1 LYS 1155 HD2 -1.14 0.11 -0.01 -0.04 1.69 0.60 1djpA1 LYS 1155 HD3 -1.69 -0.13 -0.01 -0.04 1.68 -0.19 1djpA1 LYS 1155 HE2 -1.86 -0.10 -0.01 -0.04 2.99 0.99 1djpA1 LYS 1155 HE3 -0.71 -0.09 -0.01 -0.04 2.99 2.13 1djpA1 GLY 1156 H -0.04 -0.00 -0.10 -0.55 8.43 7.74 1djpA1 GLY 1156 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 1djpA1 GLY 1156 HA3 -0.31 0.10 0.60 -0.51 4.01 3.89 1djpA1 VAL 1157 H 0.03 0.05 0.21 -0.55 8.24 7.98 1djpA1 VAL 1157 HA 0.04 0.25 0.68 -0.75 4.13 4.34 1djpA1 VAL 1157 HB 0.07 -0.07 0.15 -0.04 2.12 2.23 1djpA1 VAL 1157 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 1djpA1 VAL 1157 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 1djpA1 LEU 1158 H 0.04 0.67 0.48 -0.55 8.37 9.01 1djpA1 LEU 1158 HA 0.05 0.21 1.08 -0.75 4.35 4.94 1djpA1 LEU 1158 HB2 0.07 -0.01 0.06 -0.04 1.64 1.72 1djpA1 LEU 1158 HB3 0.06 -0.06 -0.06 -0.04 1.64 1.53 1djpA1 LEU 1158 HG 0.25 -0.09 -0.13 -0.04 1.64 1.63 1djpA1 LEU 1158 HD13 0.17 0.01 -0.37 -0.04 0.93 0.69 1djpA1 LEU 1158 HD23 0.20 0.04 -0.08 -0.04 0.89 1.01 1djpA1 VAL 1159 H -0.00 0.70 0.22 -0.55 8.24 8.61 1djpA1 VAL 1159 HA -0.06 0.36 0.99 -0.75 4.13 4.66 1djpA1 VAL 1159 HB -0.21 0.03 -0.00 -0.04 2.12 1.90 1djpA1 VAL 1159 HG13 -0.06 0.01 -0.33 -0.04 0.97 0.54 1djpA1 VAL 1159 HG23 -0.14 -0.04 -0.20 -0.04 0.95 0.53 1djpA1 THR 1160 H -0.06 0.30 0.07 -0.55 8.28 8.04 1djpA1 THR 1160 HA -0.04 0.39 1.13 -0.75 4.39 5.12 1djpA1 THR 1160 HB -0.02 0.00 -0.08 -0.04 4.32 4.18 1djpA1 THR 1160 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.92 1djpA1 MET 1161 H -0.03 0.38 0.07 -0.55 8.47 8.34 1djpA1 MET 1161 HA -0.00 0.12 0.83 -0.75 4.52 4.71 1djpA1 MET 1161 HB2 -0.03 0.02 -0.05 -0.04 2.15 2.06 1djpA1 MET 1161 HB3 0.05 0.00 0.09 -0.04 2.03 2.13 1djpA1 MET 1161 HG2 -0.02 0.15 0.07 -0.04 2.63 2.79 1djpA1 MET 1161 HG3 -0.10 0.02 -0.46 -0.04 2.56 1.97 1djpA1 MET 1161 HE3 0.19 0.02 -0.19 -0.04 2.10 2.08 1djpA1 ASN 1162 H 0.02 0.12 0.19 -0.55 8.53 8.33 1djpA1 ASN 1162 HA 0.02 0.01 0.35 -0.75 4.76 4.38 1djpA1 ASN 1162 HB2 0.05 0.09 -0.03 -0.04 2.88 2.95 1djpA1 ASN 1162 HB3 0.03 0.17 0.04 -0.04 2.79 2.99 1djpA1 ASN 1162 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 1djpA1 ASN 1162 HD22 0.02 0.09 0.07 -0.04 7.74 7.87 1djpA1 ASP 1163 H 0.01 0.01 -0.21 -0.55 8.40 7.67 1djpA1 ASP 1163 HA 0.01 0.05 0.27 -0.75 4.63 4.21 1djpA1 ASP 1163 HB2 -0.00 0.18 0.06 -0.04 2.71 2.91 1djpA1 ASP 1163 HB3 0.01 0.07 0.20 -0.04 2.70 2.94 1djpA1 GLU 1164 H -0.01 0.32 -0.56 -0.55 8.60 7.81 1djpA1 GLU 1164 HA -0.03 0.20 1.04 -0.75 4.29 4.75 1djpA1 GLU 1164 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1djpA1 GLU 1164 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1djpA1 GLU 1164 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1djpA1 GLU 1164 HG3 -0.00 0.27 -0.04 -0.04 2.34 2.53 1djpA1 ILE 1165 H -0.08 0.71 0.11 -0.55 8.25 8.44 1djpA1 ILE 1165 HA -0.09 0.19 0.76 -0.75 4.18 4.29 1djpA1 ILE 1165 HB -0.39 -0.15 -0.01 -0.04 1.89 1.30 1djpA1 ILE 1165 HG12 -0.21 0.05 -0.23 -0.04 1.49 1.06 1djpA1 ILE 1165 HG13 -0.23 -0.12 -0.65 -0.04 1.21 0.17 1djpA1 ILE 1165 HG23 -0.27 0.02 -0.18 -0.04 0.93 0.46 1djpA1 ILE 1165 HD13 -0.84 0.02 -0.22 -0.04 0.88 -0.20 1djpA1 GLN 1166 H -0.02 0.77 0.22 -0.55 8.47 8.90 1djpA1 GLN 1166 HA 0.04 0.07 0.97 -0.75 4.36 4.69 1djpA1 GLN 1166 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 1djpA1 GLN 1166 HB3 0.04 0.02 -0.05 -0.04 2.02 1.99 1djpA1 GLN 1166 HG2 0.02 -0.04 -0.22 -0.04 2.40 2.11 1djpA1 GLN 1166 HG3 0.04 -0.02 -0.14 -0.04 2.39 2.24 1djpA1 GLN 1166 HE21 0.04 -0.09 -0.04 -0.04 6.97 6.84 1djpA1 GLN 1166 HE22 0.04 0.09 -0.04 -0.04 7.69 7.75 1djpA1 SER 1167 H 0.08 0.15 0.14 -0.55 8.46 8.28 1djpA1 SER 1167 HA 0.07 0.32 0.70 -0.75 4.49 4.83 1djpA1 SER 1167 HB2 0.10 0.13 0.09 -0.04 3.95 4.22 1djpA1 SER 1167 HB3 0.10 -0.12 0.12 -0.04 3.93 3.99 1djpA1 GLY 1168 H 0.05 0.91 0.23 -0.55 8.43 9.07 1djpA1 GLY 1168 HA2 0.04 -0.03 0.16 -0.51 4.01 3.66 1djpA1 GLY 1168 HA3 0.07 0.08 0.07 -0.51 4.01 3.72 1djpA1 ARG 1169 H 0.08 0.06 -0.33 -0.55 8.46 7.71 1djpA1 ARG 1169 HA -0.05 0.10 0.40 -0.75 4.34 4.04 1djpA1 ARG 1169 HB2 0.14 0.08 0.07 -0.04 1.90 2.14 1djpA1 ARG 1169 HB3 0.06 -0.15 0.08 -0.04 1.80 1.75 1djpA1 ARG 1169 HG2 -0.18 -0.05 -0.35 -0.04 1.67 1.05 1djpA1 ARG 1169 HG3 0.01 0.16 -0.03 -0.04 1.67 1.77 1djpA1 ARG 1169 HD2 0.13 0.05 -0.04 -0.04 3.22 3.32 1djpA1 ARG 1169 HD3 0.08 -0.11 -0.05 -0.04 3.22 3.09 1djpA1 ASP 1170 H 0.05 0.04 -0.10 -0.55 8.40 7.84 1djpA1 ASP 1170 HA -0.03 0.27 0.90 -0.75 4.63 5.02 1djpA1 ASP 1170 HB2 0.17 -0.10 0.13 -0.04 2.71 2.86 1djpA1 ASP 1170 HB3 0.16 0.05 -0.06 -0.04 2.70 2.81 1djpA1 VAL 1171 H 0.05 0.34 -0.20 -0.55 8.24 7.88 1djpA1 VAL 1171 HA 0.09 0.02 0.28 -0.75 4.13 3.77 1djpA1 VAL 1171 HB 0.07 0.04 -0.09 -0.04 2.12 2.10 1djpA1 VAL 1171 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1djpA1 VAL 1171 HG23 0.18 -0.03 -0.28 -0.04 0.95 0.77 1djpA1 SER 1172 H 0.13 0.51 0.28 -0.55 8.46 8.83 1djpA1 SER 1172 HA 0.16 0.04 0.72 -0.75 4.49 4.65 1djpA1 SER 1172 HB2 0.04 0.10 -0.21 -0.04 3.95 3.84 1djpA1 SER 1172 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 1djpA1 LYS 1173 H -0.08 0.13 0.07 -0.55 8.42 7.99 1djpA1 LYS 1173 HA -0.92 0.10 0.47 -0.75 4.32 3.21 1djpA1 LYS 1173 HB2 -0.69 -0.01 0.04 -0.04 1.87 1.16 1djpA1 LYS 1173 HB3 -0.21 0.02 0.17 -0.04 1.79 1.72 1djpA1 LYS 1173 HG2 -0.23 0.01 -0.20 -0.04 1.46 0.99 1djpA1 LYS 1173 HG3 -0.55 0.04 -0.10 -0.04 1.46 0.82 1djpA1 LYS 1173 HD2 -0.19 -0.06 -0.18 -0.04 1.69 1.22 1djpA1 LYS 1173 HD3 -0.09 0.02 -0.14 -0.04 1.68 1.42 1djpA1 LYS 1173 HE2 -0.08 0.02 -0.09 -0.04 2.99 2.80 1djpA1 LYS 1173 HE3 -0.11 0.08 -0.06 -0.04 2.99 2.86 1djpA1 SER 1174 H -0.21 0.68 0.44 -0.55 8.46 8.82 1djpA1 SER 1174 HA -0.09 0.13 0.86 -0.75 4.49 4.64 1djpA1 SER 1174 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 1djpA1 SER 1174 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.85 1djpA1 ILE 1175 H -0.15 0.37 0.20 -0.55 8.25 8.12 1djpA1 ILE 1175 HA -0.06 0.15 0.96 -0.75 4.18 4.47 1djpA1 ILE 1175 HB -0.06 0.00 -0.07 -0.04 1.89 1.72 1djpA1 ILE 1175 HG12 -0.04 -0.00 -0.08 -0.04 1.49 1.33 1djpA1 ILE 1175 HG13 -0.05 -0.01 -0.62 -0.04 1.21 0.48 1djpA1 ILE 1175 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1djpA1 ILE 1175 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.71 1djpA1 ASN 1176 H -0.05 0.17 0.13 -0.55 8.53 8.23 1djpA1 ASN 1176 HA -0.05 0.10 0.65 -0.75 4.76 4.71 1djpA1 ASN 1176 HB2 -0.04 0.03 0.12 -0.04 2.88 2.95 1djpA1 ASN 1176 HB3 -0.03 0.02 -0.02 -0.04 2.79 2.73 1djpA1 ASN 1176 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.94 1djpA1 ASN 1176 HD22 -0.04 0.02 0.00 -0.04 7.74 7.68 1djpA1 ILE 1177 H -0.00 0.13 0.12 -0.55 8.25 7.95 1djpA1 ILE 1177 HA 0.02 0.05 0.42 -0.75 4.18 3.92 1djpA1 ILE 1177 HB -0.00 0.20 0.10 -0.04 1.89 2.14 1djpA1 ILE 1177 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 1djpA1 ILE 1177 HG13 -0.01 -0.12 -0.26 -0.04 1.21 0.78 1djpA1 ILE 1177 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1djpA1 ILE 1177 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.79 1djpA1 LYS 1178 H -0.01 0.53 -0.11 -0.55 8.42 8.27 1djpA1 LYS 1178 HA 0.01 0.07 0.43 -0.75 4.32 4.07 1djpA1 LYS 1178 HB2 -0.01 0.05 -0.08 -0.04 1.87 1.79 1djpA1 LYS 1178 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 1djpA1 LYS 1178 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1djpA1 LYS 1178 HG3 -0.01 0.13 0.08 -0.04 1.46 1.62 1djpA1 LYS 1178 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1djpA1 LYS 1178 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1djpA1 LYS 1178 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 1djpA1 LYS 1178 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1djpA1 THR 1179 H 0.01 0.20 0.17 -0.55 8.28 8.12 1djpA1 THR 1179 HA 0.04 0.02 0.47 -0.75 4.39 4.17 1djpA1 THR 1179 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 1djpA1 THR 1179 HG23 0.01 0.00 0.12 -0.04 1.22 1.32 1djpA1 GLU 1180 H 0.01 0.06 -0.42 -0.55 8.60 7.70 1djpA1 GLU 1180 HA 0.04 0.16 0.58 -0.75 4.29 4.32 1djpA1 GLU 1180 HB2 0.01 0.10 0.12 -0.04 2.09 2.27 1djpA1 GLU 1180 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 1djpA1 GLU 1180 HG2 -0.00 -0.13 -0.05 -0.04 2.34 2.12 1djpA1 GLU 1180 HG3 -0.01 0.04 -0.25 -0.04 2.34 2.09 1djpA1 ALA 1181 H 0.04 0.17 -0.73 -0.55 8.40 7.33 1djpA1 ALA 1181 HA -0.09 0.02 0.31 -0.75 4.34 3.83 1djpA1 ALA 1181 HB3 -0.12 0.00 0.04 -0.04 1.41 1.29 1djpA1 PHE 1182 H 0.24 0.07 -0.28 -0.55 8.34 7.81 1djpA1 PHE 1182 HA -0.00 0.32 0.90 -0.75 4.62 5.09 1djpA1 PHE 1182 HB2 0.00 -0.03 -0.03 -0.04 3.15 3.05 1djpA1 PHE 1182 HB3 0.00 0.03 -0.21 -0.04 3.06 2.85 1djpA1 PHE 1182 HD2 0.01 0.02 -0.31 -0.04 7.28 6.97 1djpA1 PHE 1182 HE2 0.02 -0.09 -0.14 -0.04 7.38 7.13 1djpA1 PHE 1182 HZ 0.03 0.07 0.03 -0.04 7.32 7.41 1djpA1 LYS 1183 H 0.04 0.75 0.48 -0.55 8.42 9.14 1djpA1 LYS 1183 HA 0.04 0.15 0.86 -0.75 4.32 4.62 1djpA1 LYS 1183 HB2 -0.03 -0.03 0.00 -0.04 1.87 1.77 1djpA1 LYS 1183 HB3 -0.03 0.03 -0.11 -0.04 1.79 1.63 1djpA1 LYS 1183 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1djpA1 LYS 1183 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1djpA1 LYS 1183 HD2 0.02 0.22 -0.18 -0.04 1.69 1.70 1djpA1 LYS 1183 HD3 -0.02 0.02 -0.20 -0.04 1.68 1.44 1djpA1 LYS 1183 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1djpA1 LYS 1183 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1djpA1 SER 1184 H 0.00 0.26 0.16 -0.55 8.46 8.34 1djpA1 SER 1184 HA -0.01 0.37 0.92 -0.75 4.49 5.00 1djpA1 SER 1184 HB2 0.07 -0.02 -0.25 -0.04 3.95 3.71 1djpA1 SER 1184 HB3 0.06 0.06 -0.06 -0.04 3.93 3.95 1djpA1 ALA 1185 H -0.23 0.27 0.12 -0.55 8.40 8.01 1djpA1 ALA 1185 HA -0.33 0.14 0.49 -0.75 4.34 3.89 1djpA1 ALA 1185 HB3 -0.75 0.00 0.03 -0.04 1.41 0.65 1djpA1 TRP 1186 H -0.17 -0.00 -0.40 -0.55 7.97 6.85 1djpA1 TRP 1186 HA 0.03 0.18 0.78 -0.75 4.62 4.86 1djpA1 TRP 1186 HB2 0.03 0.00 -0.02 -0.04 3.23 3.21 1djpA1 TRP 1186 HB3 0.03 0.04 0.11 -0.04 3.23 3.38 1djpA1 TRP 1186 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 1djpA1 TRP 1186 HE1 0.00 0.02 -0.07 -0.04 10.20 10.12 1djpA1 TRP 1186 HE3 0.03 0.05 0.03 -0.04 7.59 7.66 1djpA1 TRP 1186 HZ2 0.04 0.05 -0.09 -0.04 7.44 7.40 1djpA1 TRP 1186 HZ3 0.05 -0.01 -0.00 -0.04 7.13 7.13 1djpA1 TRP 1186 HH2 0.13 -0.07 -0.04 -0.04 7.19 7.17 1djpA1 GLY 1187 H 0.02 0.26 -0.30 -0.55 8.43 7.86 1djpA1 GLY 1187 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1djpA1 GLY 1187 HA3 0.08 0.18 0.52 -0.51 4.01 4.28 1djpA1 PRO 1188 HA 0.06 -0.04 0.60 -0.51 4.44 4.55 1djpA1 PRO 1188 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 1djpA1 PRO 1188 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1djpA1 PRO 1188 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1djpA1 PRO 1188 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1djpA1 PRO 1188 HD2 0.01 0.15 0.18 -0.04 3.68 3.99 1djpA1 PRO 1188 HD3 0.01 0.06 0.23 -0.04 3.65 3.91 1djpA1 LEU 1189 H 0.07 0.53 0.43 -0.55 8.37 8.84 1djpA1 LEU 1189 HA 0.20 0.11 0.68 -0.75 4.35 4.58 1djpA1 LEU 1189 HB2 0.15 0.01 0.05 -0.04 1.64 1.82 1djpA1 LEU 1189 HB3 0.48 0.14 0.07 -0.04 1.64 2.29 1djpA1 LEU 1189 HG 0.15 -0.16 -0.04 -0.04 1.64 1.54 1djpA1 LEU 1189 HD13 0.25 0.01 -0.10 -0.04 0.93 1.05 1djpA1 LEU 1189 HD23 0.17 0.03 -0.28 -0.04 0.89 0.76 1djpA1 GLY 1190 H -0.04 0.30 0.27 -0.55 8.43 8.41 1djpA1 GLY 1190 HA2 0.31 0.06 0.53 -0.51 4.01 4.41 1djpA1 GLY 1190 HA3 -0.29 0.19 0.54 -0.51 4.01 3.93 1djpA1 MET 1191 H -0.02 0.65 0.39 -0.55 8.47 8.94 1djpA1 MET 1191 HA -0.04 0.04 0.87 -0.75 4.52 4.63 1djpA1 MET 1191 HB2 0.13 -0.05 0.02 -0.04 2.15 2.21 1djpA1 MET 1191 HB3 0.03 0.08 0.06 -0.04 2.03 2.17 1djpA1 MET 1191 HG2 -0.02 0.05 0.07 -0.04 2.63 2.69 1djpA1 MET 1191 HG3 -0.01 -0.06 -0.34 -0.04 2.56 2.11 1djpA1 MET 1191 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1djpA1 VAL 1192 H 0.01 0.66 0.05 -0.55 8.24 8.40 1djpA1 VAL 1192 HA 0.03 0.32 0.95 -0.75 4.13 4.69 1djpA1 VAL 1192 HB 0.02 -0.13 -0.05 -0.04 2.12 1.92 1djpA1 VAL 1192 HG13 -0.00 -0.01 -0.30 -0.04 0.97 0.61 1djpA1 VAL 1192 HG23 -0.07 0.02 -0.40 -0.04 0.95 0.46 1djpA1 VAL 1193 H 0.23 0.82 0.16 -0.55 8.24 8.90 1djpA1 VAL 1193 HA 0.09 0.09 0.94 -0.75 4.13 4.49 1djpA1 VAL 1193 HB 0.20 0.05 0.02 -0.04 2.12 2.35 1djpA1 VAL 1193 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1djpA1 VAL 1193 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 1djpA1 GLU 1194 H 0.09 0.13 0.08 -0.55 8.60 8.36 1djpA1 GLU 1194 HA 0.11 0.00 0.32 -0.75 4.29 3.97 1djpA1 GLU 1194 HB2 0.09 0.12 -0.07 -0.04 2.09 2.18 1djpA1 GLU 1194 HB3 0.07 0.04 0.16 -0.04 1.99 2.22 1djpA1 GLU 1194 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1djpA1 GLU 1194 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.24 1djpA1 GLY 1195 H 0.20 0.02 -0.25 -0.55 8.43 7.86 1djpA1 GLY 1195 HA2 0.04 -0.02 0.17 -0.51 4.01 3.69 1djpA1 GLY 1195 HA3 0.10 0.11 0.29 -0.51 4.01 4.00 1djpA1 LYS 1196 H 0.08 0.44 -0.74 -0.55 8.42 7.64 1djpA1 LYS 1196 HA -0.09 0.17 0.87 -0.75 4.32 4.52 1djpA1 LYS 1196 HB2 0.06 0.07 0.06 -0.04 1.87 2.02 1djpA1 LYS 1196 HB3 -0.32 0.00 -0.03 -0.04 1.79 1.40 1djpA1 LYS 1196 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 1djpA1 LYS 1196 HG3 0.04 0.17 -0.11 -0.04 1.46 1.52 1djpA1 LYS 1196 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.66 1djpA1 LYS 1196 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1djpA1 LYS 1196 HE2 0.11 -0.09 -0.01 -0.04 2.99 2.96 1djpA1 LYS 1196 HE3 0.10 0.14 0.06 -0.04 2.99 3.25 1djpA1 SER 1197 H -0.18 0.19 0.13 -0.55 8.46 8.05 1djpA1 SER 1197 HA -0.17 0.18 0.84 -0.75 4.49 4.59 1djpA1 SER 1197 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 1djpA1 SER 1197 HB3 -0.25 0.03 -0.12 -0.04 3.93 3.55 1djpA1 TYR 1198 H -0.15 0.76 0.34 -0.55 8.29 8.69 1djpA1 TYR 1198 HA -0.14 0.16 0.97 -0.75 4.56 4.79 1djpA1 TYR 1198 HB2 0.05 -0.09 0.14 -0.04 3.06 3.12 1djpA1 TYR 1198 HB3 -0.15 0.04 -0.02 -0.04 2.98 2.80 1djpA1 TYR 1198 HD2 -0.03 0.04 -0.11 -0.04 7.15 7.01 1djpA1 TYR 1198 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1djpA1 TRP 1199 H 0.02 0.19 0.13 -0.55 7.97 7.77 1djpA1 TRP 1199 HA -0.00 0.12 0.90 -0.75 4.62 4.88 1djpA1 TRP 1199 HB2 -0.11 -0.02 0.08 -0.04 3.23 3.14 1djpA1 TRP 1199 HB3 -0.05 0.10 -0.02 -0.04 3.23 3.23 1djpA1 TRP 1199 HD1 -0.09 0.00 -0.12 -0.04 7.22 6.97 1djpA1 TRP 1199 HE1 -0.05 -0.06 -0.24 -0.04 10.20 9.80 1djpA1 TRP 1199 HE3 0.02 0.16 -0.00 -0.04 7.59 7.74 1djpA1 TRP 1199 HZ2 -0.02 -0.02 -0.16 -0.04 7.44 7.20 1djpA1 TRP 1199 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 1djpA1 TRP 1199 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.05 1djpA1 PHE 1200 H 0.33 0.63 0.51 -0.55 8.34 9.25 1djpA1 PHE 1200 HA 0.13 0.13 0.92 -0.75 4.62 5.05 1djpA1 PHE 1200 HB2 0.07 0.11 -0.01 -0.04 3.15 3.28 1djpA1 PHE 1200 HB3 0.07 -0.05 0.07 -0.04 3.06 3.11 1djpA1 PHE 1200 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.23 1djpA1 PHE 1200 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.23 1djpA1 PHE 1200 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.12 1djpA1 ARG 1201 H 0.34 0.38 0.42 -0.55 8.46 9.04 1djpA1 ARG 1201 HA 0.16 0.11 0.84 -0.75 4.34 4.69 1djpA1 ARG 1201 HB2 0.20 0.07 0.03 -0.04 1.90 2.16 1djpA1 ARG 1201 HB3 0.17 -0.02 -0.06 -0.04 1.80 1.85 1djpA1 ARG 1201 HG2 0.14 0.05 -0.00 -0.04 1.67 1.82 1djpA1 ARG 1201 HG3 0.12 -0.04 0.12 -0.04 1.67 1.82 1djpA1 ARG 1201 HD2 0.14 0.10 0.19 -0.04 3.22 3.61 1djpA1 ARG 1201 HD3 0.18 -0.05 -0.26 -0.04 3.22 3.04 1djpA1 LEU 1202 H 0.09 0.19 0.18 -0.55 8.37 8.29 1djpA1 LEU 1202 HA 0.07 0.21 0.87 -0.75 4.35 4.75 1djpA1 LEU 1202 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 1djpA1 LEU 1202 HB3 -0.01 0.14 0.06 -0.04 1.64 1.79 1djpA1 LEU 1202 HG 0.02 -0.10 -0.24 -0.04 1.64 1.28 1djpA1 LEU 1202 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1djpA1 LEU 1202 HD23 -0.13 0.05 -0.03 -0.04 0.89 0.73 1djpA1 PRO 1203 HA 0.04 -0.06 0.51 -0.51 4.44 4.42 1djpA1 PRO 1203 HB2 0.06 0.12 0.00 -0.04 2.28 2.42 1djpA1 PRO 1203 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 1djpA1 PRO 1203 HG2 -0.21 0.27 0.11 -0.04 2.03 2.16 1djpA1 PRO 1203 HG3 0.00 -0.06 0.08 -0.04 2.03 2.00 1djpA1 PRO 1203 HD2 -0.03 0.16 0.23 -0.04 3.68 4.00 1djpA1 PRO 1203 HD3 0.02 0.14 0.25 -0.04 3.65 4.02 1djpA1 ALA 1204 H -0.00 0.01 0.22 -0.55 8.40 8.08 1djpA1 ALA 1204 HA -0.01 0.22 0.86 -0.75 4.34 4.66 1djpA1 ALA 1204 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.38 1djpA1 LYS 1205 H 0.04 -0.11 0.06 -0.55 8.42 7.85 1djpA1 LYS 1205 HA -0.03 0.19 0.61 -0.75 4.32 4.34 1djpA1 LYS 1205 HB2 0.10 -0.05 -0.01 -0.04 1.87 1.87 1djpA1 LYS 1205 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 1djpA1 LYS 1205 HG2 -0.02 -0.15 -0.02 -0.04 1.46 1.23 1djpA1 LYS 1205 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.38 1djpA1 LYS 1205 HD2 0.06 -0.00 -0.36 -0.04 1.69 1.35 1djpA1 LYS 1205 HD3 -0.02 0.07 -0.19 -0.04 1.68 1.50 1djpA1 LYS 1205 HE2 -0.10 -0.06 -0.08 -0.04 2.99 2.70 1djpA1 LYS 1205 HE3 0.07 -0.06 -0.11 -0.04 2.99 2.84 1djpA1 ARG 1206 H -0.21 0.57 0.33 -0.55 8.46 8.60 1djpA1 ARG 1206 HA -0.29 0.02 0.37 -0.75 4.34 3.68 1djpA1 ARG 1206 HB2 -1.28 -0.06 0.02 -0.04 1.90 0.54 1djpA1 ARG 1206 HB3 -0.56 0.07 -0.07 -0.04 1.80 1.20 1djpA1 ARG 1206 HG2 -0.28 -0.00 0.05 -0.04 1.67 1.40 1djpA1 ARG 1206 HG3 -0.33 0.09 0.16 -0.04 1.67 1.55 1djpA1 ARG 1206 HD2 -0.21 -0.06 0.02 -0.04 3.22 2.94 1djpA1 ARG 1206 HD3 -0.63 -0.09 -0.03 -0.04 3.22 2.43 1djpA1 HIS 1207 H -0.46 0.19 0.12 -0.55 8.41 7.72 1djpA1 HIS 1207 HA 0.12 0.22 0.62 -0.75 4.63 4.82 1djpA1 HIS 1207 HB2 0.06 -0.12 0.17 -0.04 3.26 3.34 1djpA1 HIS 1207 HB3 0.08 0.08 -0.17 -0.04 3.20 3.15 1djpA1 HIS 1207 HD2 0.00 -0.12 -0.27 -0.04 6.97 6.54 1djpA1 HIS 1207 HE1 -0.03 0.06 -0.10 -0.04 7.75 7.64 1djpA1 THR 1208 H 0.17 0.59 0.29 -0.55 8.28 8.79 1djpA1 THR 1208 HA 0.06 0.17 0.34 -0.75 4.39 4.20 1djpA1 THR 1208 HB 0.06 0.17 0.37 -0.04 4.32 4.88 1djpA1 THR 1208 HG23 0.09 -0.01 0.18 -0.04 1.22 1.43 1djpA1 VAL 1209 H 0.03 0.10 0.16 -0.55 8.24 7.99 1djpA1 VAL 1209 HA -0.01 0.01 0.32 -0.75 4.13 3.69 1djpA1 VAL 1209 HB -0.04 0.02 -0.06 -0.04 2.12 2.00 1djpA1 VAL 1209 HG13 -0.00 0.02 -0.23 -0.04 0.97 0.72 1djpA1 VAL 1209 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 1djpA1 ASN 1210 H -0.16 0.30 -0.01 -0.55 8.53 8.10 1djpA1 ASN 1210 HA -0.08 0.21 0.88 -0.75 4.76 5.01 1djpA1 ASN 1210 HB2 -0.13 -0.04 0.17 -0.04 2.88 2.84 1djpA1 ASN 1210 HB3 -0.13 -0.03 0.04 -0.04 2.79 2.63 1djpA1 ASN 1210 HD21 -0.27 0.05 -0.03 -0.04 7.03 6.74 1djpA1 ASN 1210 HD22 -0.17 -0.02 0.01 -0.04 7.74 7.53 1djpA1 SER 1211 H -0.02 0.50 -0.56 -0.55 8.46 7.84 1djpA1 SER 1211 HA 0.15 -0.01 0.55 -0.75 4.49 4.44 1djpA1 SER 1211 HB2 0.17 -0.13 -0.26 -0.04 3.95 3.68 1djpA1 SER 1211 HB3 0.08 0.26 -0.04 -0.04 3.93 4.18 1djpA1 GLU 1212 H -0.06 0.09 0.09 -0.55 8.60 8.18 1djpA1 GLU 1212 HA -0.15 0.16 0.52 -0.75 4.29 4.06 1djpA1 GLU 1212 HB2 -0.27 -0.02 0.12 -0.04 2.09 1.88 1djpA1 GLU 1212 HB3 -0.17 0.01 0.05 -0.04 1.99 1.84 1djpA1 GLU 1212 HG2 -0.99 -0.03 0.00 -0.04 2.34 1.28 1djpA1 GLU 1212 HG3 -1.33 0.02 -0.22 -0.04 2.34 0.77 1djpA1 PHE 1213 H -0.11 0.08 -0.38 -0.55 8.34 7.38 1djpA1 PHE 1213 HA -0.05 0.15 0.75 -0.75 4.62 4.71 1djpA1 PHE 1213 HB2 -0.12 0.27 -0.09 -0.04 3.15 3.17 1djpA1 PHE 1213 HB3 -0.11 -0.06 -0.08 -0.04 3.06 2.76 1djpA1 PHE 1213 HD2 -0.21 0.08 -0.09 -0.04 7.28 7.02 1djpA1 PHE 1213 HE2 -0.59 0.01 -0.05 -0.04 7.38 6.71 1djpA1 PHE 1213 HZ -0.27 -0.04 -0.05 -0.04 7.32 6.92 1djpA1 ASP 1214 H 0.10 0.20 0.06 -0.55 8.40 8.22 1djpA1 ASP 1214 HA 0.01 0.28 0.76 -0.75 4.63 4.92 1djpA1 ASP 1214 HB2 0.01 0.20 -0.31 -0.04 2.71 2.57 1djpA1 ASP 1214 HB3 0.02 -0.05 0.03 -0.04 2.70 2.65 1djpA1 ILE 1215 H -0.04 0.68 0.27 -0.55 8.25 8.61 1djpA1 ILE 1215 HA -0.01 0.04 0.34 -0.75 4.18 3.79 1djpA1 ILE 1215 HB -0.10 0.01 0.02 -0.04 1.89 1.78 1djpA1 ILE 1215 HG12 0.04 -0.03 -0.40 -0.04 1.49 1.05 1djpA1 ILE 1215 HG13 0.04 0.05 -0.12 -0.04 1.21 1.14 1djpA1 ILE 1215 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.90 1djpA1 ILE 1215 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1djpA1 LYS 1216 H 0.00 0.09 -0.25 -0.55 8.42 7.70 1djpA1 LYS 1216 HA 0.01 0.11 0.45 -0.75 4.32 4.15 1djpA1 LYS 1216 HB2 0.01 0.01 0.01 -0.04 1.87 1.85 1djpA1 LYS 1216 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1djpA1 LYS 1216 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1djpA1 LYS 1216 HG3 0.00 -0.05 0.03 -0.04 1.46 1.41 1djpA1 LYS 1216 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1djpA1 LYS 1216 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 1djpA1 LYS 1216 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1djpA1 LYS 1216 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1djpA1 GLN 1217 H 0.02 0.35 -0.28 -0.55 8.47 8.01 1djpA1 GLN 1217 HA 0.02 0.13 0.71 -0.75 4.36 4.46 1djpA1 GLN 1217 HB2 0.02 0.09 0.08 -0.04 2.15 2.31 1djpA1 GLN 1217 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1djpA1 GLN 1217 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 1djpA1 GLN 1217 HG3 0.01 -0.07 -0.21 -0.04 2.39 2.08 1djpA1 GLN 1217 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 1djpA1 GLN 1217 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.56 1djpA1 ILE 1218 H 0.02 0.26 -0.36 -0.55 8.25 7.63 1djpA1 ILE 1218 HA 0.03 0.11 0.83 -0.75 4.18 4.39 1djpA1 ILE 1218 HB 0.04 0.01 0.11 -0.04 1.89 2.01 1djpA1 ILE 1218 HG12 0.02 0.07 -0.05 -0.04 1.49 1.49 1djpA1 ILE 1218 HG13 0.03 0.05 -0.19 -0.04 1.21 1.07 1djpA1 ILE 1218 HG23 0.07 -0.00 -0.27 -0.04 0.93 0.68 1djpA1 ILE 1218 HD13 -0.02 -0.04 -0.19 -0.04 0.88 0.60 1djpA1 SER 1219 H 0.02 0.15 0.17 -0.55 8.46 8.25 1djpA1 SER 1219 HA 0.02 0.20 0.80 -0.75 4.49 4.76 1djpA1 SER 1219 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 1djpA1 SER 1219 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 1djpA1 SER 1220 H 0.02 0.20 0.16 -0.55 8.46 8.29 1djpA1 SER 1220 HA 0.01 0.10 0.67 -0.75 4.49 4.52 1djpA1 SER 1220 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 1djpA1 SER 1220 HB3 0.01 0.04 -0.16 -0.04 3.93 3.78 1djpA1 LEU 1221 H -0.01 0.11 0.07 -0.55 8.37 8.00 1djpA1 LEU 1221 HA -0.00 0.31 0.89 -0.75 4.35 4.79 1djpA1 LEU 1221 HB2 -0.04 -0.14 0.05 -0.04 1.64 1.47 1djpA1 LEU 1221 HB3 -0.03 0.12 -0.08 -0.04 1.64 1.61 1djpA1 LEU 1221 HG -0.06 -0.07 -0.08 -0.04 1.64 1.38 1djpA1 LEU 1221 HD13 0.04 0.03 -0.18 -0.04 0.93 0.78 1djpA1 LEU 1221 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.62 1djpA1 PRO 1222 HA -0.00 0.03 0.49 -0.51 4.44 4.45 1djpA1 PRO 1222 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1djpA1 PRO 1222 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1djpA1 PRO 1222 HG2 -0.01 -0.08 0.06 -0.04 2.03 1.95 1djpA1 PRO 1222 HG3 -0.01 0.12 -0.05 -0.04 2.03 2.05 1djpA1 PRO 1222 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 1djpA1 PRO 1222 HD3 -0.01 0.18 0.04 -0.04 3.65 3.83 1djpA1 GLN 1223 H -0.00 0.17 0.19 -0.55 8.47 8.28 1djpA1 GLN 1223 HA -0.01 0.02 0.58 -0.75 4.36 4.20 1djpA1 GLN 1223 HB2 -0.01 -0.00 0.11 -0.04 2.15 2.21 1djpA1 GLN 1223 HB3 -0.00 0.19 0.15 -0.04 2.02 2.32 1djpA1 GLN 1223 HG2 -0.00 -0.08 -0.40 -0.04 2.40 1.87 1djpA1 GLN 1223 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.24 1djpA1 GLN 1223 HE21 -0.00 0.30 -0.18 -0.04 6.97 7.05 1djpA1 GLN 1223 HE22 -0.00 -0.10 -0.22 -0.04 7.69 7.33 1djpA1 VAL 1224 H -0.01 0.23 0.20 -0.55 8.24 8.11 1djpA1 VAL 1224 HA 0.01 0.18 0.90 -0.75 4.13 4.47 1djpA1 VAL 1224 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 1djpA1 VAL 1224 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.78 1djpA1 VAL 1224 HG23 0.01 0.03 -0.34 -0.04 0.95 0.61 1djpA1 ASP 1225 H 0.01 0.56 0.28 -0.55 8.40 8.69 1djpA1 ASP 1225 HA -0.00 0.19 0.98 -0.75 4.63 5.05 1djpA1 ASP 1225 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.67 1djpA1 ASP 1225 HB3 -0.02 -0.04 0.03 -0.04 2.70 2.63 1djpA1 ILE 1226 H -0.01 0.21 0.16 -0.55 8.25 8.05 1djpA1 ILE 1226 HA -0.00 0.24 1.14 -0.75 4.18 4.80 1djpA1 ILE 1226 HB 0.02 -0.03 0.04 -0.04 1.89 1.87 1djpA1 ILE 1226 HG12 0.04 0.08 -0.24 -0.04 1.49 1.34 1djpA1 ILE 1226 HG13 0.02 -0.08 -0.38 -0.04 1.21 0.73 1djpA1 ILE 1226 HG23 0.06 0.00 -0.19 -0.04 0.93 0.76 1djpA1 ILE 1226 HD13 0.05 -0.02 -0.22 -0.04 0.88 0.64 1djpA1 ALA 1227 H -0.06 0.62 0.26 -0.55 8.40 8.67 1djpA1 ALA 1227 HA -0.14 0.12 0.85 -0.75 4.34 4.42 1djpA1 ALA 1227 HB3 -0.83 0.01 -0.08 -0.04 1.41 0.46 1djpA1 TYR 1228 H 0.13 0.14 0.13 -0.55 8.29 8.13 1djpA1 TYR 1228 HA 0.07 0.15 0.72 -0.75 4.56 4.73 1djpA1 TYR 1228 HB2 0.02 -0.01 0.07 -0.04 3.06 3.09 1djpA1 TYR 1228 HB3 0.15 -0.03 0.02 -0.04 2.98 3.07 1djpA1 TYR 1228 HD2 -0.00 -0.06 -0.09 -0.04 7.15 6.96 1djpA1 TYR 1228 HE2 -0.13 -0.04 0.01 -0.04 6.85 6.65 1djpA1 SER 1229 H -0.29 0.63 0.21 -0.55 8.46 8.46 1djpA1 SER 1229 HA 0.02 0.14 0.97 -0.75 4.49 4.86 1djpA1 SER 1229 HB2 0.22 0.01 -0.20 -0.04 3.95 3.94 1djpA1 SER 1229 HB3 -0.08 -0.04 0.02 -0.04 3.93 3.79 1djpA1 TYR 1230 H -0.33 0.23 0.18 -0.55 8.29 7.82 1djpA1 TYR 1230 HA 0.06 0.09 0.51 -0.75 4.56 4.46 1djpA1 TYR 1230 HB2 0.05 -0.08 0.14 -0.04 3.06 3.12 1djpA1 TYR 1230 HB3 0.03 0.15 -0.08 -0.04 2.98 3.04 1djpA1 TYR 1230 HD2 0.09 0.08 -0.46 -0.04 7.15 6.82 1djpA1 TYR 1230 HE2 0.10 0.07 -0.10 -0.04 6.85 6.88 1djpA1 GLY 1231 H 0.23 0.16 0.13 -0.55 8.43 8.41 1djpA1 GLY 1231 HA2 0.04 -0.00 0.48 -0.51 4.01 4.02 1djpA1 GLY 1231 HA3 0.10 0.09 0.36 -0.51 4.01 4.05 1djpA1 ASN 1232 H -0.00 0.09 0.23 -0.55 8.53 8.30 1djpA1 ASN 1232 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1djpA1 ASN 1232 HB2 0.05 -0.07 -0.26 -0.04 2.88 2.55 1djpA1 ASN 1232 HB3 0.08 0.14 0.10 -0.04 2.79 3.07 1djpA1 ASN 1232 HD21 0.03 -0.00 0.03 -0.04 7.03 7.05 1djpA1 ASN 1232 HD22 0.06 0.02 0.05 -0.04 7.74 7.83 1djpA1 VAL 1233 H -0.20 0.19 -0.16 -0.55 8.24 7.52 1djpA1 VAL 1233 HA -0.36 0.08 0.45 -0.75 4.13 3.55 1djpA1 VAL 1233 HB -0.95 -0.07 0.10 -0.04 2.12 1.15 1djpA1 VAL 1233 HG13 -0.13 -0.02 0.05 -0.04 0.97 0.84 1djpA1 VAL 1233 HG23 -0.14 0.08 0.09 -0.04 0.95 0.93 1djpA1 THR 1234 H -0.02 0.12 0.22 -0.55 8.28 8.05 1djpA1 THR 1234 HA -0.02 0.24 0.83 -0.75 4.39 4.68 1djpA1 THR 1234 HB 0.02 -0.05 0.18 -0.04 4.32 4.43 1djpA1 THR 1234 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 1djpA1 ASP 1235 H 0.01 0.25 0.11 -0.55 8.40 8.22 1djpA1 ASP 1235 HA 0.09 0.16 0.61 -0.75 4.63 4.73 1djpA1 ASP 1235 HB2 -0.02 0.00 0.14 -0.04 2.71 2.80 1djpA1 ASP 1235 HB3 -0.09 0.06 0.12 -0.04 2.70 2.75 1djpA1 THR 1236 H 0.08 0.05 -0.40 -0.55 8.28 7.46 1djpA1 THR 1236 HA 0.06 0.10 0.30 -0.75 4.39 4.09 1djpA1 THR 1236 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 1djpA1 THR 1236 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1djpA1 ALA 1237 H 0.08 0.15 -0.07 -0.55 8.40 8.02 1djpA1 ALA 1237 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1djpA1 ALA 1237 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1djpA1 TYR 1238 H 0.24 0.10 -0.38 -0.55 8.29 7.69 1djpA1 TYR 1238 HA -0.00 0.05 0.31 -0.75 4.56 4.16 1djpA1 TYR 1238 HB2 -0.03 0.11 0.10 -0.04 3.06 3.20 1djpA1 TYR 1238 HB3 -0.05 0.06 -0.09 -0.04 2.98 2.85 1djpA1 TYR 1238 HD2 -0.04 0.00 -0.05 -0.04 7.15 7.02 1djpA1 TYR 1238 HE2 0.03 0.04 -0.10 -0.04 6.85 6.77 1djpA1 LYS 1239 H 0.13 0.52 -0.05 -0.55 8.42 8.47 1djpA1 LYS 1239 HA 0.05 0.10 0.45 -0.75 4.32 4.16 1djpA1 LYS 1239 HB2 0.05 0.04 0.10 -0.04 1.87 2.02 1djpA1 LYS 1239 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1djpA1 LYS 1239 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1djpA1 LYS 1239 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 1djpA1 LYS 1239 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1djpA1 LYS 1239 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1djpA1 LYS 1239 HE2 0.01 0.06 -0.02 -0.04 2.99 3.01 1djpA1 LYS 1239 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 1djpA1 ALA 1240 H 0.04 0.57 -0.04 -0.55 8.40 8.42 1djpA1 ALA 1240 HA 0.02 0.03 0.33 -0.75 4.34 3.96 1djpA1 ALA 1240 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1djpA1 LEU 1241 H 0.00 0.57 -0.21 -0.55 8.37 8.18 1djpA1 LEU 1241 HA -0.01 0.02 0.38 -0.75 4.35 3.99 1djpA1 LEU 1241 HB2 -0.03 0.22 0.11 -0.04 1.64 1.90 1djpA1 LEU 1241 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.44 1djpA1 LEU 1241 HG -0.03 -0.08 -0.06 -0.04 1.64 1.44 1djpA1 LEU 1241 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1djpA1 LEU 1241 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.61 1djpA1 ALA 1242 H 0.02 0.39 -0.26 -0.55 8.40 8.00 1djpA1 ALA 1242 HA 0.01 0.10 0.48 -0.75 4.34 4.18 1djpA1 ALA 1242 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 1djpA1 GLN 1243 H 0.02 0.62 -0.09 -0.55 8.47 8.46 1djpA1 GLN 1243 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1djpA1 GLN 1243 HB2 0.01 0.08 0.07 -0.04 2.15 2.28 1djpA1 GLN 1243 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 1djpA1 GLN 1243 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 1djpA1 GLN 1243 HG3 0.02 0.09 0.02 -0.04 2.39 2.48 1djpA1 GLN 1243 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.79 1djpA1 GLN 1243 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 1djpA1 ASN 1244 H 0.01 0.24 -0.54 -0.55 8.53 7.69 1djpA1 ASN 1244 HA 0.00 0.19 0.91 -0.75 4.76 5.10 1djpA1 ASN 1244 HB2 0.00 0.05 0.11 -0.04 2.88 3.01 1djpA1 ASN 1244 HB3 -0.00 -0.07 0.19 -0.04 2.79 2.86 1djpA1 ASN 1244 HD21 0.00 -0.10 -0.06 -0.04 7.03 6.83 1djpA1 ASN 1244 HD22 0.00 0.48 0.02 -0.04 7.74 8.20 1djpA1 GLY 1245 H 0.01 0.37 -0.42 -0.55 8.43 7.84 1djpA1 GLY 1245 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 1djpA1 GLY 1245 HA3 0.00 0.14 0.90 -0.51 4.01 4.54 1djpA1 ALA 1246 H 0.00 0.39 0.01 -0.55 8.40 8.26 1djpA1 ALA 1246 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1djpA1 ALA 1246 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.20 1djpA1 LYS 1247 H 0.00 0.65 0.41 -0.55 8.42 8.94 1djpA1 LYS 1247 HA 0.01 0.14 0.62 -0.75 4.32 4.34 1djpA1 LYS 1247 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1djpA1 LYS 1247 HB3 0.01 -0.00 0.15 -0.04 1.79 1.91 1djpA1 LYS 1247 HG2 0.00 0.11 0.21 -0.04 1.46 1.74 1djpA1 LYS 1247 HG3 0.00 -0.10 0.11 -0.04 1.46 1.43 1djpA1 LYS 1247 HD2 0.01 -0.05 0.05 -0.04 1.69 1.65 1djpA1 LYS 1247 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 1djpA1 LYS 1247 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 1djpA1 LYS 1247 HE3 0.01 0.08 -0.30 -0.04 2.99 2.73 1djpA1 ALA 1248 H 0.01 0.21 0.09 -0.55 8.40 8.16 1djpA1 ALA 1248 HA 0.00 0.22 0.67 -0.75 4.34 4.48 1djpA1 ALA 1248 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 1djpA1 LEU 1249 H -0.02 0.73 0.22 -0.55 8.37 8.76 1djpA1 LEU 1249 HA 0.01 0.24 0.94 -0.75 4.35 4.78 1djpA1 LEU 1249 HB2 -0.00 0.03 0.05 -0.04 1.64 1.67 1djpA1 LEU 1249 HB3 0.04 -0.08 -0.12 -0.04 1.64 1.44 1djpA1 LEU 1249 HG 0.01 0.06 -0.33 -0.04 1.64 1.34 1djpA1 LEU 1249 HD13 0.08 0.01 -0.09 -0.04 0.93 0.90 1djpA1 LEU 1249 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 1djpA1 ILE 1250 H 0.02 0.76 0.32 -0.55 8.25 8.80 1djpA1 ILE 1250 HA 0.03 0.22 0.81 -0.75 4.18 4.48 1djpA1 ILE 1250 HB 0.04 -0.11 0.09 -0.04 1.89 1.87 1djpA1 ILE 1250 HG12 0.05 0.06 -0.21 -0.04 1.49 1.35 1djpA1 ILE 1250 HG13 0.09 -0.00 -0.20 -0.04 1.21 1.05 1djpA1 ILE 1250 HG23 0.06 0.01 -0.20 -0.04 0.93 0.77 1djpA1 ILE 1250 HD13 0.08 0.03 -0.32 -0.04 0.88 0.63 1djpA1 HIS 1251 H 0.10 0.77 0.23 -0.55 8.41 8.96 1djpA1 HIS 1251 HA 0.08 0.11 0.71 -0.75 4.63 4.78 1djpA1 HIS 1251 HB2 0.00 0.01 -0.05 -0.04 3.26 3.19 1djpA1 HIS 1251 HB3 -0.07 0.08 0.13 -0.04 3.20 3.30 1djpA1 HIS 1251 HD2 -0.05 0.07 -0.04 -0.04 6.97 6.90 1djpA1 HIS 1251 HE1 0.00 -0.13 -0.09 -0.04 7.75 7.49 1djpA1 ALA 1252 H -0.04 0.74 0.16 -0.55 8.40 8.72 1djpA1 ALA 1252 HA -0.11 0.05 0.39 -0.75 4.34 3.91 1djpA1 ALA 1252 HB3 0.10 -0.02 0.03 -0.04 1.41 1.49 1djpA1 GLY 1253 H -0.57 0.51 -0.31 -0.55 8.43 7.51 1djpA1 GLY 1253 HA2 -0.40 -0.04 0.34 -0.51 4.01 3.40 1djpA1 GLY 1253 HA3 -0.42 0.21 0.20 -0.51 4.01 3.49 1djpA1 THR 1254 H -0.13 0.14 0.07 -0.55 8.28 7.81 1djpA1 THR 1254 HA -0.70 0.12 0.64 -0.75 4.39 3.70 1djpA1 THR 1254 HB -0.04 0.00 0.04 -0.04 4.32 4.28 1djpA1 THR 1254 HG23 0.11 0.01 -0.10 -0.04 1.22 1.20 1djpA1 GLY 1255 H -0.18 0.13 0.10 -0.55 8.43 7.94 1djpA1 GLY 1255 HA2 -0.07 0.09 0.32 -0.51 4.01 3.84 1djpA1 GLY 1255 HA3 -0.05 -0.00 0.33 -0.51 4.01 3.78 1djpA1 ASN 1256 H -0.02 0.12 0.12 -0.55 8.53 8.20 1djpA1 ASN 1256 HA -0.01 0.18 0.43 -0.75 4.76 4.61 1djpA1 ASN 1256 HB2 -0.01 -0.01 0.17 -0.04 2.88 2.98 1djpA1 ASN 1256 HB3 0.02 -0.04 0.24 -0.04 2.79 2.97 1djpA1 ASN 1256 HD21 -0.11 0.17 0.17 -0.04 7.03 7.21 1djpA1 ASN 1256 HD22 -0.06 -0.04 0.05 -0.04 7.74 7.64 1djpA1 GLY 1257 H -0.05 0.57 -0.37 -0.55 8.43 8.03 1djpA1 GLY 1257 HA2 -0.05 0.19 0.29 -0.51 4.01 3.93 1djpA1 GLY 1257 HA3 0.06 0.00 0.32 -0.51 4.01 3.88 1djpA1 SER 1258 H 0.01 0.30 -0.36 -0.55 8.46 7.85 1djpA1 SER 1258 HA 0.09 0.08 0.28 -0.75 4.49 4.18 1djpA1 SER 1258 HB2 0.02 -0.07 -0.11 -0.04 3.95 3.75 1djpA1 SER 1258 HB3 0.04 0.01 -0.06 -0.04 3.93 3.88 1djpA1 VAL 1259 H 0.07 0.27 0.09 -0.55 8.24 8.11 1djpA1 VAL 1259 HA 0.03 0.12 0.86 -0.75 4.13 4.38 1djpA1 VAL 1259 HB 0.02 0.00 -0.02 -0.04 2.12 2.09 1djpA1 VAL 1259 HG13 -0.28 0.02 -0.21 -0.04 0.97 0.46 1djpA1 VAL 1259 HG23 -0.26 0.04 -0.20 -0.04 0.95 0.50 1djpA1 SER 1260 H -0.03 0.13 0.07 -0.55 8.46 8.09 1djpA1 SER 1260 HA -0.01 0.11 0.46 -0.75 4.49 4.29 1djpA1 SER 1260 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 1djpA1 SER 1260 HB3 -0.06 -0.01 0.12 -0.04 3.93 3.94 1djpA1 SER 1261 H -0.01 0.19 0.21 -0.55 8.46 8.31 1djpA1 SER 1261 HA -0.00 0.12 0.33 -0.75 4.49 4.19 1djpA1 SER 1261 HB2 -0.01 0.06 0.12 -0.04 3.95 4.09 1djpA1 SER 1261 HB3 -0.00 0.06 0.18 -0.04 3.93 4.12 1djpA1 ARG 1262 H -0.03 -0.02 -0.53 -0.55 8.46 7.33 1djpA1 ARG 1262 HA -0.02 0.19 0.61 -0.75 4.34 4.35 1djpA1 ARG 1262 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 1djpA1 ARG 1262 HB3 -0.03 0.00 0.04 -0.04 1.80 1.77 1djpA1 ARG 1262 HG2 -0.01 0.06 0.01 -0.04 1.67 1.68 1djpA1 ARG 1262 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.48 1djpA1 ARG 1262 HD2 -0.02 0.04 0.00 -0.04 3.22 3.20 1djpA1 ARG 1262 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1djpA1 VAL 1263 H -0.08 0.45 -0.11 -0.55 8.24 7.94 1djpA1 VAL 1263 HA -0.15 0.11 0.73 -0.75 4.13 4.07 1djpA1 VAL 1263 HB -0.26 0.04 -0.02 -0.04 2.12 1.84 1djpA1 VAL 1263 HG13 -0.75 -0.01 -0.05 -0.04 0.97 0.12 1djpA1 VAL 1263 HG23 -0.14 -0.04 -0.31 -0.04 0.95 0.43 1djpA1 VAL 1264 H -0.04 0.26 -0.26 -0.55 8.24 7.64 1djpA1 VAL 1264 HA 0.07 0.03 0.25 -0.75 4.13 3.72 1djpA1 VAL 1264 HB 0.03 0.14 0.06 -0.04 2.12 2.31 1djpA1 VAL 1264 HG13 0.13 0.00 -0.18 -0.04 0.97 0.87 1djpA1 VAL 1264 HG23 0.08 0.03 -0.15 -0.04 0.95 0.87 1djpA1 PRO 1265 HA 0.04 0.08 0.42 -0.51 4.44 4.48 1djpA1 PRO 1265 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1djpA1 PRO 1265 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1djpA1 PRO 1265 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.95 1djpA1 PRO 1265 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1djpA1 PRO 1265 HD2 -0.01 0.01 -0.21 -0.04 3.68 3.42 1djpA1 PRO 1265 HD3 0.01 0.17 0.08 -0.04 3.65 3.86 1djpA1 ALA 1266 H -0.04 0.19 -0.45 -0.55 8.40 7.56 1djpA1 ALA 1266 HA -0.00 0.08 0.42 -0.75 4.34 4.08 1djpA1 ALA 1266 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1djpA1 LEU 1267 H -0.09 0.46 -0.08 -0.55 8.37 8.11 1djpA1 LEU 1267 HA -0.14 0.03 0.38 -0.75 4.35 3.86 1djpA1 LEU 1267 HB2 -0.20 0.10 0.13 -0.04 1.64 1.62 1djpA1 LEU 1267 HB3 -0.49 0.03 -0.09 -0.04 1.64 1.05 1djpA1 LEU 1267 HG -0.65 0.03 -0.05 -0.04 1.64 0.92 1djpA1 LEU 1267 HD13 -0.43 0.00 -0.09 -0.04 0.93 0.37 1djpA1 LEU 1267 HD23 -0.83 -0.02 -0.14 -0.04 0.89 -0.14 1djpA1 GLN 1268 H 0.20 0.42 -0.26 -0.55 8.47 8.29 1djpA1 GLN 1268 HA 0.38 0.11 0.46 -0.75 4.36 4.55 1djpA1 GLN 1268 HB2 0.09 0.09 0.14 -0.04 2.15 2.43 1djpA1 GLN 1268 HB3 0.07 -0.00 -0.00 -0.04 2.02 2.04 1djpA1 GLN 1268 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1djpA1 GLN 1268 HG3 0.28 0.12 -0.03 -0.04 2.39 2.72 1djpA1 GLN 1268 HE21 -0.09 -0.02 -0.05 -0.04 6.97 6.76 1djpA1 GLN 1268 HE22 -0.20 0.01 -0.06 -0.04 7.69 7.40 1djpA1 GLN 1269 H 0.06 0.45 -0.11 -0.55 8.47 8.32 1djpA1 GLN 1269 HA 0.04 0.03 0.47 -0.75 4.36 4.16 1djpA1 GLN 1269 HB2 0.02 0.07 0.21 -0.04 2.15 2.41 1djpA1 GLN 1269 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1djpA1 GLN 1269 HG2 0.02 -0.04 0.01 -0.04 2.40 2.34 1djpA1 GLN 1269 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 1djpA1 GLN 1269 HE21 0.02 -0.10 0.03 -0.04 6.97 6.88 1djpA1 GLN 1269 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.52 1djpA1 LEU 1270 H 0.04 0.54 -0.15 -0.55 8.37 8.25 1djpA1 LEU 1270 HA 0.03 0.03 0.40 -0.75 4.35 4.05 1djpA1 LEU 1270 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 1djpA1 LEU 1270 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1djpA1 LEU 1270 HG 0.01 0.09 0.00 -0.04 1.64 1.70 1djpA1 LEU 1270 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.63 1djpA1 LEU 1270 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1djpA1 ARG 1271 H 0.11 0.26 -0.49 -0.55 8.46 7.78 1djpA1 ARG 1271 HA 0.09 0.31 0.52 -0.75 4.34 4.50 1djpA1 ARG 1271 HB2 0.36 -0.04 0.13 -0.04 1.90 2.31 1djpA1 ARG 1271 HB3 0.26 0.11 0.25 -0.04 1.80 2.37 1djpA1 ARG 1271 HG2 0.20 0.18 0.07 -0.04 1.67 2.08 1djpA1 ARG 1271 HG3 0.12 -0.08 -0.23 -0.04 1.67 1.44 1djpA1 ARG 1271 HD2 0.37 -0.16 0.08 -0.04 3.22 3.47 1djpA1 ARG 1271 HD3 0.25 0.25 0.12 -0.04 3.22 3.81 1djpA1 LYS 1272 H 0.08 0.44 -0.00 -0.55 8.42 8.38 1djpA1 LYS 1272 HA 0.04 0.03 0.45 -0.75 4.32 4.09 1djpA1 LYS 1272 HB2 0.04 0.09 0.19 -0.04 1.87 2.14 1djpA1 LYS 1272 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1djpA1 LYS 1272 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1djpA1 LYS 1272 HG3 0.04 0.14 0.09 -0.04 1.46 1.69 1djpA1 LYS 1272 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1djpA1 LYS 1272 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1djpA1 LYS 1272 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1djpA1 LYS 1272 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1djpA1 ASN 1273 H 0.04 0.32 -0.42 -0.55 8.53 7.92 1djpA1 ASN 1273 HA 0.02 0.03 0.44 -0.75 4.76 4.49 1djpA1 ASN 1273 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 1djpA1 ASN 1273 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 1djpA1 ASN 1273 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.85 1djpA1 ASN 1273 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.58 1djpA1 GLY 1274 H 0.04 0.47 -0.71 -0.55 8.43 7.68 1djpA1 GLY 1274 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 1djpA1 GLY 1274 HA3 0.02 0.05 0.58 -0.51 4.01 4.16 1djpA1 THR 1275 H 0.03 0.54 0.05 -0.55 8.28 8.35 1djpA1 THR 1275 HA 0.01 0.27 0.73 -0.75 4.39 4.65 1djpA1 THR 1275 HB 0.01 -0.03 -0.05 -0.04 4.32 4.21 1djpA1 THR 1275 HG23 -0.00 -0.03 -0.41 -0.04 1.22 0.74 1djpA1 GLN 1276 H 0.01 0.57 0.35 -0.55 8.47 8.85 1djpA1 GLN 1276 HA 0.03 0.10 0.57 -0.75 4.36 4.30 1djpA1 GLN 1276 HB2 0.02 -0.07 0.19 -0.04 2.15 2.25 1djpA1 GLN 1276 HB3 0.02 -0.08 -0.02 -0.04 2.02 1.89 1djpA1 GLN 1276 HG2 0.03 0.19 0.11 -0.04 2.40 2.68 1djpA1 GLN 1276 HG3 0.03 -0.03 0.01 -0.04 2.39 2.37 1djpA1 GLN 1276 HE21 0.04 -0.02 0.03 -0.04 6.97 6.97 1djpA1 GLN 1276 HE22 0.03 0.05 0.05 -0.04 7.69 7.79 1djpA1 ILE 1277 H -0.02 0.24 0.18 -0.55 8.25 8.10 1djpA1 ILE 1277 HA -0.19 0.17 0.93 -0.75 4.18 4.34 1djpA1 ILE 1277 HB -0.81 -0.01 0.16 -0.04 1.89 1.18 1djpA1 ILE 1277 HG12 -0.16 0.22 -0.13 -0.04 1.49 1.39 1djpA1 ILE 1277 HG13 -0.55 0.02 -0.05 -0.04 1.21 0.59 1djpA1 ILE 1277 HG23 -1.06 -0.04 -0.16 -0.04 0.93 -0.37 1djpA1 ILE 1277 HD13 -0.18 -0.00 -0.20 -0.04 0.88 0.45 1djpA1 ILE 1278 H -0.10 0.61 0.19 -0.55 8.25 8.41 1djpA1 ILE 1278 HA -0.15 0.28 0.87 -0.75 4.18 4.43 1djpA1 ILE 1278 HB -0.05 -0.00 0.05 -0.04 1.89 1.84 1djpA1 ILE 1278 HG12 -0.21 0.01 -0.24 -0.04 1.49 1.01 1djpA1 ILE 1278 HG13 -0.06 -0.07 -0.44 -0.04 1.21 0.60 1djpA1 ILE 1278 HG23 -0.34 -0.01 -0.35 -0.04 0.93 0.19 1djpA1 ILE 1278 HD13 0.10 0.02 -0.18 -0.04 0.88 0.77 1djpA1 ARG 1279 H -0.05 0.81 0.37 -0.55 8.46 9.03 1djpA1 ARG 1279 HA 0.11 0.06 0.83 -0.75 4.34 4.58 1djpA1 ARG 1279 HB2 0.08 -0.10 0.24 -0.04 1.90 2.09 1djpA1 ARG 1279 HB3 0.14 0.12 0.13 -0.04 1.80 2.15 1djpA1 ARG 1279 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.44 1djpA1 ARG 1279 HG3 0.07 0.06 -0.04 -0.04 1.67 1.71 1djpA1 ARG 1279 HD2 0.17 0.35 0.01 -0.04 3.22 3.71 1djpA1 ARG 1279 HD3 0.25 -0.08 -0.10 -0.04 3.22 3.25 1djpA1 SER 1280 H 0.00 0.67 0.36 -0.55 8.46 8.95 1djpA1 SER 1280 HA 0.05 0.14 0.67 -0.75 4.49 4.61 1djpA1 SER 1280 HB2 0.05 -0.01 -0.16 -0.04 3.95 3.79 1djpA1 SER 1280 HB3 0.02 -0.00 -0.09 -0.04 3.93 3.81 1djpA1 SER 1281 H 0.01 0.30 0.18 -0.55 8.46 8.41 1djpA1 SER 1281 HA -0.19 0.09 0.44 -0.75 4.49 4.07 1djpA1 SER 1281 HB2 -0.19 0.13 0.05 -0.04 3.95 3.90 1djpA1 SER 1281 HB3 -0.06 0.00 -0.29 -0.04 3.93 3.54 1djpA1 HIS 1282 H -0.44 0.58 0.09 -0.55 8.41 8.09 1djpA1 HIS 1282 HA 0.05 0.16 0.87 -0.75 4.63 4.96 1djpA1 HIS 1282 HB2 0.18 -0.03 0.22 -0.04 3.26 3.60 1djpA1 HIS 1282 HB3 0.10 -0.00 0.04 -0.04 3.20 3.30 1djpA1 HIS 1282 HD2 -0.79 0.17 0.02 -0.04 6.97 6.33 1djpA1 HIS 1282 HE1 -0.02 -0.08 0.06 -0.04 7.75 7.67 1djpA1 VAL 1283 H -0.02 0.24 -0.57 -0.55 8.24 7.35 1djpA1 VAL 1283 HA 0.03 0.09 0.68 -0.75 4.13 4.18 1djpA1 VAL 1283 HB -0.05 0.10 0.12 -0.04 2.12 2.25 1djpA1 VAL 1283 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 1djpA1 VAL 1283 HG23 -0.12 -0.03 -0.04 -0.04 0.95 0.71 1djpA1 ASN 1284 H 0.03 0.19 -0.16 -0.55 8.53 8.04 1djpA1 ASN 1284 HA 0.00 0.34 0.84 -0.75 4.76 5.19 1djpA1 ASN 1284 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 1djpA1 ASN 1284 HB3 0.02 0.04 0.15 -0.04 2.79 2.95 1djpA1 ASN 1284 HD21 0.06 0.46 0.01 -0.04 7.03 7.52 1djpA1 ASN 1284 HD22 0.05 0.17 -0.26 -0.04 7.74 7.66 1djpA1 GLN 1285 H -0.04 0.07 -0.14 -0.55 8.47 7.81 1djpA1 GLN 1285 HA -0.08 0.18 0.77 -0.75 4.36 4.47 1djpA1 GLN 1285 HB2 -0.04 -0.06 0.01 -0.04 2.15 2.02 1djpA1 GLN 1285 HB3 -0.06 0.00 0.02 -0.04 2.02 1.94 1djpA1 GLN 1285 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.27 1djpA1 GLN 1285 HG3 -0.07 0.02 0.05 -0.04 2.39 2.36 1djpA1 GLN 1285 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1djpA1 GLN 1285 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 1djpA1 GLY 1286 H -0.08 0.16 0.03 -0.55 8.43 8.00 1djpA1 GLY 1286 HA2 -0.33 0.12 0.45 -0.51 4.01 3.74 1djpA1 GLY 1286 HA3 -0.19 0.03 0.29 -0.51 4.01 3.63 1djpA1 GLY 1287 H -0.11 0.11 0.11 -0.55 8.43 8.00 1djpA1 GLY 1287 HA2 0.09 0.01 0.31 -0.51 4.01 3.92 1djpA1 GLY 1287 HA3 -0.04 0.06 0.50 -0.51 4.01 4.02 1djpA1 PHE 1288 H -0.30 0.20 0.15 -0.55 8.34 7.84 1djpA1 PHE 1288 HA 0.08 0.22 0.44 -0.75 4.62 4.62 1djpA1 PHE 1288 HB2 0.04 -0.05 -0.54 -0.04 3.15 2.56 1djpA1 PHE 1288 HB3 0.04 0.08 -0.33 -0.04 3.06 2.81 1djpA1 PHE 1288 HD2 0.23 0.09 -0.44 -0.04 7.28 7.11 1djpA1 PHE 1288 HE2 0.13 -0.02 -0.10 -0.04 7.38 7.36 1djpA1 PHE 1288 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 1djpA1 VAL 1289 H 0.34 0.97 0.18 -0.55 8.24 9.19 1djpA1 VAL 1289 HA 0.11 0.01 0.67 -0.75 4.13 4.16 1djpA1 VAL 1289 HB 0.21 -0.05 0.09 -0.04 2.12 2.33 1djpA1 VAL 1289 HG13 0.13 0.02 -0.28 -0.04 0.97 0.81 1djpA1 VAL 1289 HG23 0.08 0.01 -0.24 -0.04 0.95 0.76 1djpA1 LEU 1290 H 0.12 0.13 0.17 -0.55 8.37 8.24 1djpA1 LEU 1290 HA 0.42 0.13 0.70 -0.75 4.35 4.85 1djpA1 LEU 1290 HB2 0.05 0.05 0.05 -0.04 1.64 1.76 1djpA1 LEU 1290 HB3 0.09 -0.10 0.12 -0.04 1.64 1.71 1djpA1 LEU 1290 HG 0.17 0.15 -0.07 -0.04 1.64 1.85 1djpA1 LEU 1290 HD13 0.28 0.00 0.01 -0.04 0.93 1.17 1djpA1 LEU 1290 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 1djpA1 ARG 1291 H 0.36 0.19 0.16 -0.55 8.46 8.62 1djpA1 ARG 1291 HA 0.19 0.02 0.51 -0.75 4.34 4.30 1djpA1 ARG 1291 HB2 0.44 0.06 0.14 -0.04 1.90 2.50 1djpA1 ARG 1291 HB3 0.40 0.04 0.13 -0.04 1.80 2.34 1djpA1 ARG 1291 HG2 0.17 -0.02 -0.11 -0.04 1.67 1.66 1djpA1 ARG 1291 HG3 0.13 -0.04 0.06 -0.04 1.67 1.78 1djpA1 ARG 1291 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1djpA1 ARG 1291 HD3 0.41 0.03 -0.01 -0.04 3.22 3.60 1djpA1 ASN 1292 H 0.12 0.11 0.25 -0.55 8.53 8.45 1djpA1 ASN 1292 HA 0.05 0.17 0.52 -0.75 4.76 4.75 1djpA1 ASN 1292 HB2 0.08 0.24 -0.10 -0.04 2.88 3.07 1djpA1 ASN 1292 HB3 0.04 0.03 0.20 -0.04 2.79 3.02 1djpA1 ASN 1292 HD21 0.07 0.00 -0.03 -0.04 7.03 7.03 1djpA1 ASN 1292 HD22 0.10 0.13 -0.13 -0.04 7.74 7.80 1djpA1 ALA 1293 H 0.10 0.22 -0.42 -0.55 8.40 7.75 1djpA1 ALA 1293 HA 0.05 0.15 0.54 -0.75 4.34 4.33 1djpA1 ALA 1293 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1djpA1 GLU 1294 H 0.07 0.18 0.12 -0.55 8.60 8.42 1djpA1 GLU 1294 HA 0.04 0.14 0.49 -0.75 4.29 4.20 1djpA1 GLU 1294 HB2 0.07 0.19 0.04 -0.04 2.09 2.35 1djpA1 GLU 1294 HB3 0.06 -0.09 -0.04 -0.04 1.99 1.88 1djpA1 GLU 1294 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 1djpA1 GLU 1294 HG3 0.03 -0.07 -0.05 -0.04 2.34 2.21 1djpA1 GLN 1295 H 0.08 0.09 -0.25 -0.55 8.47 7.84 1djpA1 GLN 1295 HA 0.03 0.22 0.62 -0.75 4.36 4.49 1djpA1 GLN 1295 HB2 0.22 -0.05 -0.12 -0.04 2.15 2.15 1djpA1 GLN 1295 HB3 0.14 0.04 -0.14 -0.04 2.02 2.02 1djpA1 GLN 1295 HG2 0.14 -0.05 -0.56 -0.04 2.40 1.88 1djpA1 GLN 1295 HG3 0.30 0.02 -0.14 -0.04 2.39 2.54 1djpA1 GLN 1295 HE21 0.06 -0.01 0.04 -0.04 6.97 7.02 1djpA1 GLN 1295 HE22 0.08 -0.17 0.06 -0.04 7.69 7.61 1djpA1 PRO 1296 HA -0.05 0.12 0.63 -0.51 4.44 4.63 1djpA1 PRO 1296 HB2 -0.13 -0.10 0.20 -0.04 2.28 2.20 1djpA1 PRO 1296 HB3 -0.07 0.13 0.10 -0.04 2.02 2.14 1djpA1 PRO 1296 HG2 -0.29 -0.01 0.12 -0.04 2.03 1.81 1djpA1 PRO 1296 HG3 -0.13 0.10 0.08 -0.04 2.03 2.03 1djpA1 PRO 1296 HD2 -0.13 0.11 0.11 -0.04 3.68 3.73 1djpA1 PRO 1296 HD3 -0.06 0.20 0.09 -0.04 3.65 3.84 1djpA1 ASP 1297 H -0.00 0.36 0.19 -0.55 8.40 8.40 1djpA1 ASP 1297 HA -0.11 0.06 0.30 -0.75 4.63 4.12 1djpA1 ASP 1297 HB2 0.06 -0.05 0.09 -0.04 2.71 2.76 1djpA1 ASP 1297 HB3 0.07 0.29 -0.04 -0.04 2.70 2.98 1djpA1 ASP 1298 H -0.04 0.04 -0.20 -0.55 8.40 7.65 1djpA1 ASP 1298 HA -0.04 0.14 0.46 -0.75 4.63 4.44 1djpA1 ASP 1298 HB2 -0.03 -0.07 0.09 -0.04 2.71 2.66 1djpA1 ASP 1298 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 1djpA1 LYS 1299 H -0.13 0.01 -0.16 -0.55 8.42 7.59 1djpA1 LYS 1299 HA -0.11 0.09 0.39 -0.75 4.32 3.94 1djpA1 LYS 1299 HB2 -0.16 -0.05 0.17 -0.04 1.87 1.79 1djpA1 LYS 1299 HB3 -0.19 0.05 -0.03 -0.04 1.79 1.58 1djpA1 LYS 1299 HG2 -0.09 0.01 0.03 -0.04 1.46 1.36 1djpA1 LYS 1299 HG3 -0.08 0.04 0.05 -0.04 1.46 1.43 1djpA1 LYS 1299 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 1djpA1 LYS 1299 HD3 -0.07 -0.03 0.04 -0.04 1.68 1.58 1djpA1 LYS 1299 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 1djpA1 LYS 1299 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.91 1djpA1 ASN 1300 H -0.44 0.43 -0.12 -0.55 8.53 7.85 1djpA1 ASN 1300 HA -0.40 0.13 0.46 -0.75 4.76 4.20 1djpA1 ASN 1300 HB2 -1.83 -0.05 -0.07 -0.04 2.88 0.89 1djpA1 ASN 1300 HB3 -1.93 0.01 0.01 -0.04 2.79 0.84 1djpA1 ASN 1300 HD21 -0.67 -0.05 -0.06 -0.04 7.03 6.20 1djpA1 ASN 1300 HD22 -1.99 -0.05 -0.17 -0.04 7.74 5.49 1djpA1 ASP 1301 H -0.21 0.19 -0.56 -0.55 8.40 7.28 1djpA1 ASP 1301 HA -0.04 0.03 0.34 -0.75 4.63 4.21 1djpA1 ASP 1301 HB2 -0.04 0.03 -0.15 -0.04 2.71 2.51 1djpA1 ASP 1301 HB3 0.04 0.12 0.22 -0.04 2.70 3.03 1djpA1 TRP 1302 H 0.00 0.27 0.05 -0.55 7.97 7.74 1djpA1 TRP 1302 HA -0.04 0.20 0.88 -0.75 4.62 4.90 1djpA1 TRP 1302 HB2 -0.03 -0.18 -0.03 -0.04 3.23 2.94 1djpA1 TRP 1302 HB3 -0.04 0.11 0.08 -0.04 3.23 3.34 1djpA1 TRP 1302 HD1 -0.03 0.20 -0.34 -0.04 7.22 7.00 1djpA1 TRP 1302 HE1 -0.04 0.10 -0.13 -0.04 10.20 10.09 1djpA1 TRP 1302 HE3 -0.04 -0.04 -0.17 -0.04 7.59 7.30 1djpA1 TRP 1302 HZ2 -0.07 -0.01 -0.24 -0.04 7.44 7.07 1djpA1 TRP 1302 HZ3 -0.08 -0.04 -0.13 -0.04 7.13 6.84 1djpA1 TRP 1302 HH2 -0.10 -0.06 -0.08 -0.04 7.19 6.91 1djpA1 VAL 1303 H 0.08 0.78 0.37 -0.55 8.24 8.92 1djpA1 VAL 1303 HA -0.09 0.12 0.86 -0.75 4.13 4.27 1djpA1 VAL 1303 HB -0.16 -0.02 -0.05 -0.04 2.12 1.85 1djpA1 VAL 1303 HG13 -0.36 0.01 -0.23 -0.04 0.97 0.35 1djpA1 VAL 1303 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1djpA1 VAL 1304 H -0.19 0.21 0.16 -0.55 8.24 7.87 1djpA1 VAL 1304 HA -0.02 0.17 0.91 -0.75 4.13 4.44 1djpA1 VAL 1304 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 1djpA1 VAL 1304 HG13 0.28 -0.00 -0.15 -0.04 0.97 1.05 1djpA1 VAL 1304 HG23 0.14 0.01 -0.19 -0.04 0.95 0.86 1djpA1 ALA 1305 H -0.03 0.79 0.19 -0.55 8.40 8.80 1djpA1 ALA 1305 HA -0.38 0.13 0.47 -0.75 4.34 3.80 1djpA1 ALA 1305 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.38 1djpA1 HIS 1306 H 0.30 0.05 -0.49 -0.55 8.41 7.73 1djpA1 HIS 1306 HA 0.37 0.15 0.34 -0.75 4.63 4.73 1djpA1 HIS 1306 HB2 0.43 0.15 -0.14 -0.04 3.26 3.66 1djpA1 HIS 1306 HB3 0.30 -0.13 0.33 -0.04 3.20 3.66 1djpA1 HIS 1306 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 1djpA1 HIS 1306 HE1 -0.26 0.03 0.00 -0.04 7.75 7.48 1djpA1 ASP 1307 H 0.21 0.19 0.25 -0.55 8.40 8.50 1djpA1 ASP 1307 HA 0.25 0.14 0.81 -0.75 4.63 5.08 1djpA1 ASP 1307 HB2 0.40 0.06 0.09 -0.04 2.71 3.22 1djpA1 ASP 1307 HB3 0.14 -0.05 0.00 -0.04 2.70 2.75 1djpA1 LEU 1308 H 0.29 0.34 0.05 -0.55 8.37 8.50 1djpA1 LEU 1308 HA 0.14 0.01 0.48 -0.75 4.35 4.23 1djpA1 LEU 1308 HB2 0.34 0.11 0.10 -0.04 1.64 2.15 1djpA1 LEU 1308 HB3 0.21 -0.12 -0.07 -0.04 1.64 1.62 1djpA1 LEU 1308 HG 0.25 -0.09 0.06 -0.04 1.64 1.83 1djpA1 LEU 1308 HD13 0.34 0.03 -0.03 -0.04 0.93 1.23 1djpA1 LEU 1308 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.73 1djpA1 ASN 1309 H 0.09 0.09 0.17 -0.55 8.53 8.34 1djpA1 ASN 1309 HA 0.09 0.21 0.55 -0.75 4.76 4.86 1djpA1 ASN 1309 HB2 0.07 0.02 0.19 -0.04 2.88 3.12 1djpA1 ASN 1309 HB3 0.06 0.14 0.14 -0.04 2.79 3.08 1djpA1 ASN 1309 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 1djpA1 ASN 1309 HD22 0.04 0.13 0.03 -0.04 7.74 7.89 1djpA1 PRO 1310 HA 0.09 0.11 0.32 -0.51 4.44 4.45 1djpA1 PRO 1310 HB2 0.09 -0.03 0.05 -0.04 2.28 2.35 1djpA1 PRO 1310 HB3 0.09 0.05 -0.06 -0.04 2.02 2.06 1djpA1 PRO 1310 HG2 0.15 0.04 0.03 -0.04 2.03 2.21 1djpA1 PRO 1310 HG3 0.08 0.01 0.01 -0.04 2.03 2.08 1djpA1 PRO 1310 HD2 0.09 0.04 0.21 -0.04 3.68 3.99 1djpA1 PRO 1310 HD3 0.09 0.39 0.33 -0.04 3.65 4.41 1djpA1 GLU 1311 H 0.08 0.16 -0.07 -0.55 8.60 8.22 1djpA1 GLU 1311 HA 0.08 0.10 0.43 -0.75 4.29 4.14 1djpA1 GLU 1311 HB2 0.07 0.02 0.03 -0.04 2.09 2.17 1djpA1 GLU 1311 HB3 0.05 0.02 0.07 -0.04 1.99 2.10 1djpA1 GLU 1311 HG2 0.08 -0.00 -0.08 -0.04 2.34 2.30 1djpA1 GLU 1311 HG3 0.07 0.01 -0.04 -0.04 2.34 2.33 1djpA1 LYS 1312 H 0.12 0.07 -0.41 -0.55 8.42 7.65 1djpA1 LYS 1312 HA 0.24 0.11 0.43 -0.75 4.32 4.35 1djpA1 LYS 1312 HB2 0.09 -0.15 0.08 -0.04 1.87 1.85 1djpA1 LYS 1312 HB3 0.11 0.06 -0.07 -0.04 1.79 1.85 1djpA1 LYS 1312 HG2 -0.13 0.08 0.07 -0.04 1.46 1.45 1djpA1 LYS 1312 HG3 -0.16 0.09 0.10 -0.04 1.46 1.44 1djpA1 LYS 1312 HD2 0.10 -0.06 -0.17 -0.04 1.69 1.52 1djpA1 LYS 1312 HD3 0.06 -0.19 -0.05 -0.04 1.68 1.45 1djpA1 LYS 1312 HE2 0.06 -0.15 -0.03 -0.04 2.99 2.83 1djpA1 LYS 1312 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1djpA1 ALA 1313 H 0.19 0.55 -0.20 -0.55 8.40 8.40 1djpA1 ALA 1313 HA 0.45 0.07 0.38 -0.75 4.34 4.48 1djpA1 ALA 1313 HB3 0.26 0.03 -0.05 -0.04 1.41 1.61 1djpA1 ARG 1314 H 0.15 0.35 -0.40 -0.55 8.46 8.00 1djpA1 ARG 1314 HA 0.11 0.03 0.27 -0.75 4.34 4.00 1djpA1 ARG 1314 HB2 0.07 -0.02 -0.05 -0.04 1.90 1.87 1djpA1 ARG 1314 HB3 0.08 0.12 0.09 -0.04 1.80 2.05 1djpA1 ARG 1314 HG2 0.03 0.00 -0.35 -0.04 1.67 1.31 1djpA1 ARG 1314 HG3 0.03 -0.03 -0.14 -0.04 1.67 1.49 1djpA1 ARG 1314 HD2 0.02 -0.07 -0.13 -0.04 3.22 3.01 1djpA1 ARG 1314 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 1djpA1 ILE 1315 H 0.12 0.37 -0.20 -0.55 8.25 8.00 1djpA1 ILE 1315 HA 0.02 -0.01 0.34 -0.75 4.18 3.78 1djpA1 ILE 1315 HB 0.18 0.16 0.13 -0.04 1.89 2.32 1djpA1 ILE 1315 HG12 0.10 0.14 0.12 -0.04 1.49 1.81 1djpA1 ILE 1315 HG13 0.15 0.02 0.09 -0.04 1.21 1.43 1djpA1 ILE 1315 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 1djpA1 ILE 1315 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 1djpA1 LEU 1316 H 0.06 0.45 -0.22 -0.55 8.37 8.11 1djpA1 LEU 1316 HA -0.35 0.04 0.35 -0.75 4.35 3.64 1djpA1 LEU 1316 HB2 -0.06 0.05 0.05 -0.04 1.64 1.64 1djpA1 LEU 1316 HB3 -0.37 0.04 0.05 -0.04 1.64 1.32 1djpA1 LEU 1316 HG -0.87 -0.02 -0.23 -0.04 1.64 0.47 1djpA1 LEU 1316 HD13 -0.39 -0.00 -0.01 -0.04 0.93 0.49 1djpA1 LEU 1316 HD23 -0.64 0.02 -0.10 -0.04 0.89 0.13 1djpA1 ALA 1317 H 0.08 0.52 -0.30 -0.55 8.40 8.16 1djpA1 ALA 1317 HA 0.09 -0.01 0.32 -0.75 4.34 3.99 1djpA1 ALA 1317 HB3 0.17 0.02 -0.00 -0.04 1.41 1.55 1djpA1 MET 1318 H -0.01 0.59 -0.13 -0.55 8.47 8.36 1djpA1 MET 1318 HA -0.03 0.04 0.31 -0.75 4.52 4.09 1djpA1 MET 1318 HB2 -0.03 0.09 0.17 -0.04 2.15 2.33 1djpA1 MET 1318 HB3 -0.03 -0.06 -0.05 -0.04 2.03 1.85 1djpA1 MET 1318 HG2 -0.02 0.17 0.00 -0.04 2.63 2.74 1djpA1 MET 1318 HG3 -0.01 0.06 -0.02 -0.04 2.56 2.55 1djpA1 MET 1318 HE3 -0.07 -0.02 -0.07 -0.04 2.10 1.90 1djpA1 VAL 1319 H -0.15 0.49 -0.12 -0.55 8.24 7.91 1djpA1 VAL 1319 HA -0.21 0.00 0.30 -0.75 4.13 3.47 1djpA1 VAL 1319 HB -0.55 0.08 0.07 -0.04 2.12 1.68 1djpA1 VAL 1319 HG13 -0.97 -0.01 -0.19 -0.04 0.97 -0.25 1djpA1 VAL 1319 HG23 -0.08 0.03 0.00 -0.04 0.95 0.86 1djpA1 ALA 1320 H -0.36 0.65 -0.16 -0.55 8.40 7.99 1djpA1 ALA 1320 HA -0.32 -0.02 0.39 -0.75 4.34 3.63 1djpA1 ALA 1320 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 1djpA1 MET 1321 H -0.07 0.70 -0.11 -0.55 8.47 8.44 1djpA1 MET 1321 HA 0.01 0.29 0.59 -0.75 4.52 4.66 1djpA1 MET 1321 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 1djpA1 MET 1321 HB3 0.01 -0.08 0.13 -0.04 2.03 2.05 1djpA1 MET 1321 HG2 0.03 0.05 0.12 -0.04 2.63 2.79 1djpA1 MET 1321 HG3 0.03 -0.04 0.04 -0.04 2.56 2.55 1djpA1 MET 1321 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.88 1djpA1 THR 1322 H -0.06 0.41 -0.60 -0.55 8.28 7.49 1djpA1 THR 1322 HA 0.01 0.07 0.66 -0.75 4.39 4.36 1djpA1 THR 1322 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 1djpA1 THR 1322 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 1djpA1 LYS 1323 H 0.06 0.43 -0.09 -0.55 8.42 8.26 1djpA1 LYS 1323 HA 0.06 0.16 0.93 -0.75 4.32 4.72 1djpA1 LYS 1323 HB2 0.28 0.14 0.14 -0.04 1.87 2.39 1djpA1 LYS 1323 HB3 0.10 -0.10 -0.03 -0.04 1.79 1.73 1djpA1 LYS 1323 HG2 0.14 0.04 -0.15 -0.04 1.46 1.45 1djpA1 LYS 1323 HG3 0.38 -0.01 -0.06 -0.04 1.46 1.73 1djpA1 LYS 1323 HD2 0.03 -0.04 0.06 -0.04 1.69 1.70 1djpA1 LYS 1323 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1djpA1 LYS 1323 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.87 1djpA1 LYS 1323 HE3 -0.22 0.03 -0.05 -0.04 2.99 2.70 1djpA1 THR 1324 H 0.05 0.41 0.19 -0.55 8.28 8.39 1djpA1 THR 1324 HA 0.03 0.10 0.57 -0.75 4.39 4.34 1djpA1 THR 1324 HB 0.04 0.17 -0.14 -0.04 4.32 4.35 1djpA1 THR 1324 HG23 0.07 0.02 -0.16 -0.04 1.22 1.10 1djpA1 GLN 1325 H 0.03 0.10 0.15 -0.55 8.47 8.20 1djpA1 GLN 1325 HA 0.03 0.24 0.75 -0.75 4.36 4.62 1djpA1 GLN 1325 HB2 0.02 0.01 -0.02 -0.04 2.15 2.12 1djpA1 GLN 1325 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1djpA1 GLN 1325 HG2 0.02 0.04 0.14 -0.04 2.40 2.57 1djpA1 GLN 1325 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 1djpA1 GLN 1325 HE21 0.02 0.02 0.07 -0.04 6.97 7.04 1djpA1 GLN 1325 HE22 0.02 -0.07 0.04 -0.04 7.69 7.64 1djpA1 ASP 1326 H 0.03 0.02 0.05 -0.55 8.40 7.95 1djpA1 ASP 1326 HA 0.02 0.15 0.63 -0.75 4.63 4.67 1djpA1 ASP 1326 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 1djpA1 ASP 1326 HB3 0.02 -0.04 0.17 -0.04 2.70 2.81 1djpA1 SER 1327 H 0.02 0.28 0.19 -0.55 8.46 8.40 1djpA1 SER 1327 HA 0.02 0.12 0.34 -0.75 4.49 4.21 1djpA1 SER 1327 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1djpA1 SER 1327 HB3 0.02 0.03 -0.15 -0.04 3.93 3.79 1djpA1 LYS 1328 H 0.00 0.11 -0.13 -0.55 8.42 7.84 1djpA1 LYS 1328 HA -0.05 0.13 0.50 -0.75 4.32 4.14 1djpA1 LYS 1328 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1djpA1 LYS 1328 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 1djpA1 LYS 1328 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1djpA1 LYS 1328 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1djpA1 LYS 1328 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.69 1djpA1 LYS 1328 HD3 -0.01 -0.11 -0.13 -0.04 1.68 1.38 1djpA1 LYS 1328 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 1djpA1 LYS 1328 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 1djpA1 GLU 1329 H 0.01 0.08 -0.30 -0.55 8.60 7.85 1djpA1 GLU 1329 HA 0.03 0.09 0.43 -0.75 4.29 4.08 1djpA1 GLU 1329 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1djpA1 GLU 1329 HB3 0.04 0.08 -0.09 -0.04 1.99 1.98 1djpA1 GLU 1329 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.25 1djpA1 GLU 1329 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1djpA1 LEU 1330 H 0.02 0.44 -0.27 -0.55 8.37 8.02 1djpA1 LEU 1330 HA 0.10 0.06 0.35 -0.75 4.35 4.10 1djpA1 LEU 1330 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1djpA1 LEU 1330 HB3 0.06 0.00 -0.13 -0.04 1.64 1.52 1djpA1 LEU 1330 HG 0.19 -0.05 -0.09 -0.04 1.64 1.66 1djpA1 LEU 1330 HD13 0.07 0.00 -0.19 -0.04 0.93 0.77 1djpA1 LEU 1330 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 1djpA1 GLN 1331 H -0.08 0.39 -0.35 -0.55 8.47 7.89 1djpA1 GLN 1331 HA -0.31 0.04 0.45 -0.75 4.36 3.79 1djpA1 GLN 1331 HB2 -0.30 0.08 0.13 -0.04 2.15 2.02 1djpA1 GLN 1331 HB3 -0.36 0.12 0.12 -0.04 2.02 1.86 1djpA1 GLN 1331 HG2 -0.82 -0.03 0.01 -0.04 2.40 1.52 1djpA1 GLN 1331 HG3 -2.25 0.02 -0.13 -0.04 2.39 -0.00 1djpA1 GLN 1331 HE21 -0.50 0.38 0.20 -0.04 6.97 7.01 1djpA1 GLN 1331 HE22 -1.13 -0.02 0.19 -0.04 7.69 6.68 1djpA1 ARG 1332 H -0.07 0.38 -0.24 -0.55 8.46 7.98 1djpA1 ARG 1332 HA 0.20 0.03 0.40 -0.75 4.34 4.21 1djpA1 ARG 1332 HB2 0.09 -0.00 0.12 -0.04 1.90 2.06 1djpA1 ARG 1332 HB3 0.07 0.17 0.18 -0.04 1.80 2.18 1djpA1 ARG 1332 HG2 0.14 0.01 -0.33 -0.04 1.67 1.44 1djpA1 ARG 1332 HG3 0.16 -0.03 -0.01 -0.04 1.67 1.75 1djpA1 ARG 1332 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 1djpA1 ARG 1332 HD3 0.07 -0.04 -0.01 -0.04 3.22 3.20 1djpA1 ILE 1333 H 0.09 0.52 -0.18 -0.55 8.25 8.13 1djpA1 ILE 1333 HA 0.28 0.03 0.39 -0.75 4.18 4.13 1djpA1 ILE 1333 HB 0.07 0.14 0.10 -0.04 1.89 2.16 1djpA1 ILE 1333 HG12 0.10 -0.04 0.00 -0.04 1.49 1.51 1djpA1 ILE 1333 HG13 0.10 0.13 0.07 -0.04 1.21 1.46 1djpA1 ILE 1333 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1djpA1 ILE 1333 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 1djpA1 PHE 1334 H 0.21 0.42 -0.32 -0.55 8.34 8.10 1djpA1 PHE 1334 HA 0.16 0.01 0.42 -0.75 4.62 4.46 1djpA1 PHE 1334 HB2 -0.18 0.09 0.13 -0.04 3.15 3.16 1djpA1 PHE 1334 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.00 1djpA1 PHE 1334 HD2 0.06 0.22 -0.01 -0.04 7.28 7.51 1djpA1 PHE 1334 HE2 0.06 -0.05 -0.08 -0.04 7.38 7.28 1djpA1 PHE 1334 HZ 0.05 0.12 -0.05 -0.04 7.32 7.39 1djpA1 TRP 1335 H 0.27 0.35 -0.56 -0.55 7.97 7.48 1djpA1 TRP 1335 HA -0.19 0.07 0.77 -0.75 4.62 4.52 1djpA1 TRP 1335 HB2 0.00 0.15 0.18 -0.04 3.23 3.51 1djpA1 TRP 1335 HB3 -0.10 -0.06 0.10 -0.04 3.23 3.12 1djpA1 TRP 1335 HD1 -0.50 0.05 -0.09 -0.04 7.22 6.64 1djpA1 TRP 1335 HE1 -0.06 -0.08 0.02 -0.04 10.20 10.04 1djpA1 TRP 1335 HE3 -0.00 0.03 -0.05 -0.04 7.59 7.53 1djpA1 TRP 1335 HZ2 0.03 -0.12 0.04 -0.04 7.44 7.35 1djpA1 TRP 1335 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 1djpA1 TRP 1335 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 1djpA1 GLU 1336 H 0.29 0.24 -0.20 -0.55 8.60 8.38 1djpA1 GLU 1336 HA 0.05 0.21 1.01 -0.75 4.29 4.80 1djpA1 GLU 1336 HB2 0.20 0.03 0.07 -0.04 2.09 2.35 1djpA1 GLU 1336 HB3 -0.12 -0.04 0.08 -0.04 1.99 1.86 1djpA1 GLU 1336 HG2 0.05 0.01 -0.08 -0.04 2.34 2.28 1djpA1 GLU 1336 HG3 0.18 0.15 -0.11 -0.04 2.34 2.52 1djpA1 TYR 1337 H 0.36 0.37 -0.00 -0.55 8.29 8.47 1djpA1 TYR 1337 HA 0.12 0.25 0.81 -0.75 4.56 4.98 1djpA1 TYR 1337 HB2 0.06 0.07 0.08 -0.04 3.06 3.23 1djpA1 TYR 1337 HB3 0.14 0.00 0.04 -0.04 2.98 3.13 1djpA1 TYR 1337 HD2 0.09 0.11 -0.01 -0.04 7.15 7.30 1djpA1 TYR 1337 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76