============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 51.462 23.785 13.497 -99.200 -91.000 PHE 7 1.000 52.085 24.351 5.319 -99.200 -91.000 PHE 21 1.000 51.554 29.193 5.886 -99.200 -91.000 PHE 24 1.000 44.142 36.833 4.602 -99.200 -91.000 PHE 35 1.000 47.134 26.323 3.475 -99.200 -91.000 PHE 45 1.000 41.865 13.792 1.448 -99.200 -91.000 TYR 47 0.840 47.980 21.570 2.103 -99.200 -91.000 PHE 52 1.000 56.524 24.174 0.754 -99.200 -91.000 HIS 53 0.900 54.999 20.780 -6.344 -99.200 -91.000 PHE 59 1.000 56.744 33.129 -9.304 -99.200 -91.000 PHE 66 1.000 46.670 15.972 -0.920 -99.200 -91.000 HIS 69 0.900 54.027 12.999 -3.361 -99.200 -91.000 TYR 78 0.840 35.645 21.977 -0.871 -99.200 -91.000 PHE 82 1.000 38.452 25.102 -4.020 -99.200 -91.000 PHE 87 1.000 40.412 35.713 -9.326 -99.200 -91.000 HIS 91 0.900 48.854 36.891 -5.901 -99.200 -91.000 PHE 111 1.000 50.827 25.206 -0.031 -99.200 -91.000 PHE 112 1.000 51.153 31.495 -5.719 -99.200 -91.000 TRP 120 1.040 53.659 38.005 -12.126 -99.200 -91.000 TRP6 120 1.020 55.401 38.979 -10.857 -99.200 -91.000 HIS 125 0.900 47.951 31.510 -9.861 -99.200 -91.000 PHE 128 1.000 44.860 29.911 0.477 -99.200 -91.000 PHE 144 1.000 68.558 24.748 1.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awqA1 VAL 1002 HA 0.02 0.01 0.14 -0.75 4.13 3.55 1awqA1 VAL 1002 HB 0.03 -0.06 -0.10 -0.04 2.12 1.95 1awqA1 VAL 1002 HG13 0.02 -0.00 0.01 -0.04 0.97 0.95 1awqA1 VAL 1002 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 1awqA1 ASN 1003 H 0.04 0.15 0.07 -0.55 8.53 8.25 1awqA1 ASN 1003 HA 0.05 -0.03 0.53 -0.75 4.76 4.56 1awqA1 ASN 1003 HB2 0.07 0.00 0.15 -0.04 2.88 3.06 1awqA1 ASN 1003 HB3 0.06 0.01 -0.02 -0.04 2.79 2.81 1awqA1 ASN 1003 HD21 0.27 -0.11 -0.03 -0.04 7.03 7.12 1awqA1 ASN 1003 HD22 0.24 0.04 -0.06 -0.04 7.74 7.92 1awqA1 PRO 1004 HA 0.04 0.06 0.40 -0.51 4.44 4.43 1awqA1 PRO 1004 HB2 0.05 -0.08 0.07 -0.04 2.28 2.28 1awqA1 PRO 1004 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 1awqA1 PRO 1004 HG2 0.05 -0.05 0.08 -0.04 2.03 2.07 1awqA1 PRO 1004 HG3 0.04 0.17 0.15 -0.04 2.03 2.34 1awqA1 PRO 1004 HD2 0.04 0.10 0.34 -0.04 3.68 4.12 1awqA1 PRO 1004 HD3 0.04 0.20 0.37 -0.04 3.65 4.22 1awqA1 THR 1005 H 0.05 -0.02 0.26 -0.55 8.28 8.02 1awqA1 THR 1005 HA 0.04 0.45 1.07 -0.75 4.39 5.20 1awqA1 THR 1005 HB 0.04 -0.18 0.11 -0.04 4.32 4.26 1awqA1 THR 1005 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1awqA1 VAL 1006 H 0.13 0.52 0.35 -0.55 8.24 8.69 1awqA1 VAL 1006 HA 0.20 0.18 1.04 -0.75 4.13 4.79 1awqA1 VAL 1006 HB 0.07 0.06 0.15 -0.04 2.12 2.37 1awqA1 VAL 1006 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.80 1awqA1 VAL 1006 HG23 0.31 -0.01 -0.16 -0.04 0.95 1.05 1awqA1 PHE 1007 H -0.10 0.43 0.41 -0.55 8.34 8.52 1awqA1 PHE 1007 HA -0.09 0.15 1.04 -0.75 4.62 4.97 1awqA1 PHE 1007 HB2 -0.00 0.03 -0.02 -0.04 3.15 3.11 1awqA1 PHE 1007 HB3 -0.03 -0.04 -0.21 -0.04 3.06 2.75 1awqA1 PHE 1007 HD2 0.06 -0.04 -0.33 -0.04 7.28 6.93 1awqA1 PHE 1007 HE2 0.05 0.01 -0.38 -0.04 7.38 7.01 1awqA1 PHE 1007 HZ 0.04 0.07 -0.25 -0.04 7.32 7.13 1awqA1 PHE 1008 H 0.28 0.85 0.47 -0.55 8.34 9.38 1awqA1 PHE 1008 HA 0.05 0.31 1.02 -0.75 4.62 5.24 1awqA1 PHE 1008 HB2 0.26 -0.07 0.14 -0.04 3.15 3.45 1awqA1 PHE 1008 HB3 0.25 0.03 -0.09 -0.04 3.06 3.21 1awqA1 PHE 1008 HD2 0.34 0.15 -0.11 -0.04 7.28 7.61 1awqA1 PHE 1008 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.18 1awqA1 PHE 1008 HZ -1.00 -0.01 -0.14 -0.04 7.32 6.14 1awqA1 ASP 1009 H 0.22 0.76 0.25 -0.55 8.40 9.08 1awqA1 ASP 1009 HA 0.20 0.13 0.90 -0.75 4.63 5.10 1awqA1 ASP 1009 HB2 0.18 -0.02 0.12 -0.04 2.71 2.95 1awqA1 ASP 1009 HB3 0.13 0.03 -0.01 -0.04 2.70 2.81 1awqA1 ILE 1010 H 0.13 0.69 0.35 -0.55 8.25 8.88 1awqA1 ILE 1010 HA 0.12 0.34 1.02 -0.75 4.18 4.91 1awqA1 ILE 1010 HB 0.07 -0.06 0.03 -0.04 1.89 1.89 1awqA1 ILE 1010 HG12 0.19 0.02 -0.13 -0.04 1.49 1.53 1awqA1 ILE 1010 HG13 0.07 -0.03 -0.14 -0.04 1.21 1.07 1awqA1 ILE 1010 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 1awqA1 ILE 1010 HD13 0.34 0.01 -0.28 -0.04 0.88 0.90 1awqA1 ALA 1011 H 0.07 0.49 0.36 -0.55 8.40 8.77 1awqA1 ALA 1011 HA 0.02 0.06 0.75 -0.75 4.34 4.42 1awqA1 ALA 1011 HB3 0.02 0.01 -0.37 -0.04 1.41 1.03 1awqA1 VAL 1012 H -0.03 0.67 0.01 -0.55 8.24 8.34 1awqA1 VAL 1012 HA -0.13 0.15 0.78 -0.75 4.13 4.18 1awqA1 VAL 1012 HB -0.19 0.06 0.14 -0.04 2.12 2.09 1awqA1 VAL 1012 HG13 -0.85 0.01 -0.12 -0.04 0.97 -0.04 1awqA1 VAL 1012 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.71 1awqA1 ASP 1013 H -0.07 0.66 0.08 -0.55 8.40 8.53 1awqA1 ASP 1013 HA -0.04 0.04 0.39 -0.75 4.63 4.27 1awqA1 ASP 1013 HB2 -0.10 0.23 -0.11 -0.04 2.71 2.69 1awqA1 ASP 1013 HB3 -0.05 0.01 0.30 -0.04 2.70 2.92 1awqA1 GLY 1014 H -0.01 0.13 -0.14 -0.55 8.43 7.86 1awqA1 GLY 1014 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 1awqA1 GLY 1014 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 1awqA1 GLU 1015 H -0.02 0.43 -0.89 -0.55 8.60 7.58 1awqA1 GLU 1015 HA -0.00 0.12 0.53 -0.75 4.29 4.19 1awqA1 GLU 1015 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 1awqA1 GLU 1015 HB3 -0.03 0.14 0.11 -0.04 1.99 2.18 1awqA1 GLU 1015 HG2 0.00 0.14 -0.29 -0.04 2.34 2.15 1awqA1 GLU 1015 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.25 1awqA1 PRO 1016 HA 0.03 -0.03 0.39 -0.51 4.44 4.32 1awqA1 PRO 1016 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 1awqA1 PRO 1016 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1awqA1 PRO 1016 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 1awqA1 PRO 1016 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1awqA1 PRO 1016 HD2 0.01 0.05 0.27 -0.04 3.68 3.97 1awqA1 PRO 1016 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 1awqA1 LEU 1017 H 0.04 0.73 0.61 -0.55 8.37 9.20 1awqA1 LEU 1017 HA 0.04 0.16 0.82 -0.75 4.35 4.62 1awqA1 LEU 1017 HB2 0.04 -0.06 -0.08 -0.04 1.64 1.49 1awqA1 LEU 1017 HB3 0.05 -0.01 -0.20 -0.04 1.64 1.45 1awqA1 LEU 1017 HG 0.06 -0.05 -0.27 -0.04 1.64 1.33 1awqA1 LEU 1017 HD13 0.11 0.01 -0.02 -0.04 0.93 0.98 1awqA1 LEU 1017 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.75 1awqA1 GLY 1018 H 0.06 0.49 0.32 -0.55 8.43 8.75 1awqA1 GLY 1018 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 1awqA1 GLY 1018 HA3 0.03 0.07 0.51 -0.51 4.01 4.11 1awqA1 ARG 1019 H 0.02 0.16 0.20 -0.55 8.46 8.29 1awqA1 ARG 1019 HA 0.12 0.31 1.21 -0.75 4.34 5.24 1awqA1 ARG 1019 HB2 0.04 0.01 -0.01 -0.04 1.90 1.90 1awqA1 ARG 1019 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1awqA1 ARG 1019 HG2 -0.00 -0.06 -0.37 -0.04 1.67 1.20 1awqA1 ARG 1019 HG3 0.22 0.06 -0.12 -0.04 1.67 1.79 1awqA1 ARG 1019 HD2 -0.17 -0.01 -0.12 -0.04 3.22 2.87 1awqA1 ARG 1019 HD3 -0.38 -0.01 -0.17 -0.04 3.22 2.61 1awqA1 VAL 1020 H 0.12 0.87 0.45 -0.55 8.24 9.13 1awqA1 VAL 1020 HA -0.16 0.21 1.09 -0.75 4.13 4.52 1awqA1 VAL 1020 HB 0.02 -0.01 0.16 -0.04 2.12 2.25 1awqA1 VAL 1020 HG13 -0.54 -0.01 -0.11 -0.04 0.97 0.27 1awqA1 VAL 1020 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1awqA1 SER 1021 H -0.31 0.60 0.41 -0.55 8.46 8.61 1awqA1 SER 1021 HA -0.25 0.25 1.26 -0.75 4.49 5.00 1awqA1 SER 1021 HB2 -0.03 0.14 0.13 -0.04 3.95 4.15 1awqA1 SER 1021 HB3 -0.09 -0.03 -0.00 -0.04 3.93 3.77 1awqA1 PHE 1022 H -0.04 0.71 0.40 -0.55 8.34 8.86 1awqA1 PHE 1022 HA -0.16 0.20 1.05 -0.75 4.62 4.95 1awqA1 PHE 1022 HB2 -0.21 -0.05 -0.18 -0.04 3.15 2.66 1awqA1 PHE 1022 HB3 -0.37 0.00 -0.18 -0.04 3.06 2.46 1awqA1 PHE 1022 HD2 -0.29 -0.00 -0.32 -0.04 7.28 6.62 1awqA1 PHE 1022 HE2 -0.94 0.02 -0.20 -0.04 7.38 6.23 1awqA1 PHE 1022 HZ -0.11 0.01 -0.17 -0.04 7.32 7.01 1awqA1 GLU 1023 H -0.10 0.68 0.34 -0.55 8.60 8.97 1awqA1 GLU 1023 HA -0.05 0.31 0.94 -0.75 4.29 4.73 1awqA1 GLU 1023 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 1awqA1 GLU 1023 HB3 -0.10 -0.03 0.15 -0.04 1.99 1.97 1awqA1 GLU 1023 HG2 -0.08 -0.04 -0.33 -0.04 2.34 1.85 1awqA1 GLU 1023 HG3 0.02 0.14 -0.03 -0.04 2.34 2.43 1awqA1 LEU 1024 H -0.09 0.82 0.21 -0.55 8.37 8.77 1awqA1 LEU 1024 HA -0.49 0.18 1.07 -0.75 4.35 4.35 1awqA1 LEU 1024 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 1awqA1 LEU 1024 HB3 0.04 -0.00 0.03 -0.04 1.64 1.66 1awqA1 LEU 1024 HG 0.04 0.05 -0.23 -0.04 1.64 1.46 1awqA1 LEU 1024 HD13 0.26 0.01 -0.10 -0.04 0.93 1.06 1awqA1 LEU 1024 HD23 -0.21 0.00 -0.31 -0.04 0.89 0.33 1awqA1 PHE 1025 H -0.55 0.62 0.21 -0.55 8.34 8.06 1awqA1 PHE 1025 HA 0.01 0.10 0.48 -0.75 4.62 4.45 1awqA1 PHE 1025 HB2 0.01 -0.00 0.23 -0.04 3.15 3.34 1awqA1 PHE 1025 HB3 -0.00 -0.06 0.12 -0.04 3.06 3.08 1awqA1 PHE 1025 HD2 -0.05 -0.00 -0.22 -0.04 7.28 6.97 1awqA1 PHE 1025 HE2 -0.10 0.05 -0.16 -0.04 7.38 7.12 1awqA1 PHE 1025 HZ -0.09 0.03 -0.20 -0.04 7.32 7.02 1awqA1 ALA 1026 H 0.09 0.61 0.16 -0.55 8.40 8.71 1awqA1 ALA 1026 HA 0.09 0.06 0.06 -0.75 4.34 3.79 1awqA1 ALA 1026 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 1awqA1 ASP 1027 H 0.10 0.03 -0.39 -0.55 8.40 7.60 1awqA1 ASP 1027 HA 0.04 0.14 0.45 -0.75 4.63 4.51 1awqA1 ASP 1027 HB2 0.03 0.05 0.00 -0.04 2.71 2.75 1awqA1 ASP 1027 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 1awqA1 LYS 1028 H 0.10 0.15 -0.27 -0.55 8.42 7.85 1awqA1 LYS 1028 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1awqA1 LYS 1028 HB2 0.07 0.00 0.15 -0.04 1.87 2.06 1awqA1 LYS 1028 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 1awqA1 LYS 1028 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.38 1awqA1 LYS 1028 HG3 -0.00 -0.09 -0.17 -0.04 1.46 1.16 1awqA1 LYS 1028 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.46 1awqA1 LYS 1028 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.44 1awqA1 LYS 1028 HE2 -0.14 0.03 -0.04 -0.04 2.99 2.80 1awqA1 LYS 1028 HE3 -0.14 -0.02 -0.05 -0.04 2.99 2.73 1awqA1 VAL 1029 H 0.13 0.60 0.15 -0.55 8.24 8.57 1awqA1 VAL 1029 HA 0.05 0.22 0.90 -0.75 4.13 4.54 1awqA1 VAL 1029 HB 0.12 -0.17 0.11 -0.04 2.12 2.14 1awqA1 VAL 1029 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 1awqA1 VAL 1029 HG23 0.21 0.04 0.13 -0.04 0.95 1.30 1awqA1 PRO 1030 HA 0.05 0.03 0.51 -0.51 4.44 4.51 1awqA1 PRO 1030 HB2 -0.00 -0.09 0.10 -0.04 2.28 2.25 1awqA1 PRO 1030 HB3 0.01 0.06 0.06 -0.04 2.02 2.12 1awqA1 PRO 1030 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 1awqA1 PRO 1030 HG3 0.03 0.53 -0.01 -0.04 2.03 2.54 1awqA1 PRO 1030 HD2 0.02 0.01 0.15 -0.04 3.68 3.81 1awqA1 PRO 1030 HD3 0.04 0.42 -0.86 -0.04 3.65 3.21 1awqA1 LYS 1031 H -0.02 0.22 0.04 -0.55 8.42 8.11 1awqA1 LYS 1031 HA -0.04 0.12 0.44 -0.75 4.32 4.09 1awqA1 LYS 1031 HB2 -0.15 0.06 0.10 -0.04 1.87 1.84 1awqA1 LYS 1031 HB3 -0.12 -0.02 0.04 -0.04 1.79 1.65 1awqA1 LYS 1031 HG2 -0.83 -0.00 -0.15 -0.04 1.46 0.43 1awqA1 LYS 1031 HG3 -0.57 0.02 0.02 -0.04 1.46 0.88 1awqA1 LYS 1031 HD2 -0.34 0.02 -0.01 -0.04 1.69 1.33 1awqA1 LYS 1031 HD3 -0.32 0.02 -0.06 -0.04 1.68 1.28 1awqA1 LYS 1031 HE2 -1.59 -0.01 -0.04 -0.04 2.99 1.32 1awqA1 LYS 1031 HE3 -1.33 0.01 -0.02 -0.04 2.99 1.61 1awqA1 THR 1032 H 0.03 0.05 -0.32 -0.55 8.28 7.49 1awqA1 THR 1032 HA 0.16 0.13 0.35 -0.75 4.39 4.28 1awqA1 THR 1032 HB 0.05 0.07 -0.01 -0.04 4.32 4.39 1awqA1 THR 1032 HG23 -0.36 0.01 -0.11 -0.04 1.22 0.72 1awqA1 ALA 1033 H 0.07 0.52 -0.13 -0.55 8.40 8.31 1awqA1 ALA 1033 HA 0.23 0.03 0.40 -0.75 4.34 4.24 1awqA1 ALA 1033 HB3 0.11 0.02 -0.05 -0.04 1.41 1.45 1awqA1 GLU 1034 H 0.05 0.86 0.01 -0.55 8.60 8.97 1awqA1 GLU 1034 HA 0.04 -0.03 0.30 -0.75 4.29 3.85 1awqA1 GLU 1034 HB2 0.02 -0.04 0.10 -0.04 2.09 2.12 1awqA1 GLU 1034 HB3 0.03 0.06 0.14 -0.04 1.99 2.17 1awqA1 GLU 1034 HG2 0.04 0.06 0.20 -0.04 2.34 2.60 1awqA1 GLU 1034 HG3 0.06 -0.01 -0.27 -0.04 2.34 2.07 1awqA1 ASN 1035 H 0.03 0.23 -0.80 -0.55 8.53 7.44 1awqA1 ASN 1035 HA -0.12 0.00 0.51 -0.75 4.76 4.40 1awqA1 ASN 1035 HB2 -0.04 0.14 0.13 -0.04 2.88 3.06 1awqA1 ASN 1035 HB3 0.07 0.16 0.17 -0.04 2.79 3.16 1awqA1 ASN 1035 HD21 0.36 0.34 0.07 -0.04 7.03 7.75 1awqA1 ASN 1035 HD22 0.32 -0.03 -0.04 -0.04 7.74 7.95 1awqA1 PHE 1036 H 0.17 0.49 -0.03 -0.55 8.34 8.41 1awqA1 PHE 1036 HA 0.21 0.06 0.34 -0.75 4.62 4.47 1awqA1 PHE 1036 HB2 0.00 0.08 0.06 -0.04 3.15 3.25 1awqA1 PHE 1036 HB3 0.18 0.06 0.08 -0.04 3.06 3.34 1awqA1 PHE 1036 HD2 0.09 0.04 -0.22 -0.04 7.28 7.15 1awqA1 PHE 1036 HE2 -1.19 -0.01 -0.19 -0.04 7.38 5.94 1awqA1 PHE 1036 HZ -1.46 -0.00 -0.19 -0.04 7.32 5.63 1awqA1 ARG 1037 H 0.18 0.65 -0.13 -0.55 8.46 8.61 1awqA1 ARG 1037 HA 0.07 -0.00 0.36 -0.75 4.34 4.02 1awqA1 ARG 1037 HB2 0.11 0.07 0.00 -0.04 1.90 2.05 1awqA1 ARG 1037 HB3 0.03 0.07 0.08 -0.04 1.80 1.94 1awqA1 ARG 1037 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 1awqA1 ARG 1037 HG3 0.06 -0.06 -0.03 -0.04 1.67 1.59 1awqA1 ARG 1037 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1awqA1 ARG 1037 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1awqA1 ALA 1038 H -0.05 0.54 -0.22 -0.55 8.40 8.13 1awqA1 ALA 1038 HA -0.12 -0.02 0.46 -0.75 4.34 3.91 1awqA1 ALA 1038 HB3 -0.14 0.04 0.13 -0.04 1.41 1.40 1awqA1 LEU 1039 H -0.22 0.37 -0.48 -0.55 8.37 7.50 1awqA1 LEU 1039 HA -0.44 0.03 0.63 -0.75 4.35 3.82 1awqA1 LEU 1039 HB2 -0.72 0.14 0.08 -0.04 1.64 1.10 1awqA1 LEU 1039 HB3 -1.24 -0.15 0.08 -0.04 1.64 0.29 1awqA1 LEU 1039 HG -0.18 0.20 -0.00 -0.04 1.64 1.62 1awqA1 LEU 1039 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1awqA1 LEU 1039 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1awqA1 SER 1040 H -0.21 0.37 -0.18 -0.55 8.46 7.89 1awqA1 SER 1040 HA 0.12 0.03 0.49 -0.75 4.49 4.37 1awqA1 SER 1040 HB2 -0.07 0.05 0.13 -0.04 3.95 4.01 1awqA1 SER 1040 HB3 0.02 -0.05 0.07 -0.04 3.93 3.92 1awqA1 THR 1041 H -0.13 0.26 -0.18 -0.55 8.28 7.68 1awqA1 THR 1041 HA -0.10 0.11 0.47 -0.75 4.39 4.11 1awqA1 THR 1041 HB -0.08 0.04 0.06 -0.04 4.32 4.31 1awqA1 THR 1041 HG23 -0.04 0.00 0.08 -0.04 1.22 1.22 1awqA1 GLY 1042 H -0.21 0.17 -0.01 -0.55 8.43 7.83 1awqA1 GLY 1042 HA2 -0.33 0.00 0.17 -0.51 4.01 3.35 1awqA1 GLY 1042 HA3 -0.20 0.30 0.81 -0.51 4.01 4.41 1awqA1 GLU 1043 H -0.21 0.14 0.22 -0.55 8.60 8.20 1awqA1 GLU 1043 HA -0.16 0.09 0.30 -0.75 4.29 3.77 1awqA1 GLU 1043 HB2 -0.18 0.03 0.19 -0.04 2.09 2.09 1awqA1 GLU 1043 HB3 -0.14 0.03 0.22 -0.04 1.99 2.06 1awqA1 GLU 1043 HG2 -0.09 0.04 0.08 -0.04 2.34 2.33 1awqA1 GLU 1043 HG3 -0.11 -0.07 0.11 -0.04 2.34 2.23 1awqA1 LYS 1044 H -0.45 0.02 -0.84 -0.55 8.42 6.60 1awqA1 LYS 1044 HA -0.27 0.19 0.61 -0.75 4.32 4.09 1awqA1 LYS 1044 HB2 -0.87 -0.08 -0.11 -0.04 1.87 0.76 1awqA1 LYS 1044 HB3 -0.78 0.01 0.13 -0.04 1.79 1.11 1awqA1 LYS 1044 HG2 -0.11 -0.01 0.06 -0.04 1.46 1.37 1awqA1 LYS 1044 HG3 -0.18 0.21 0.20 -0.04 1.46 1.65 1awqA1 LYS 1044 HD2 -0.24 -0.08 -0.37 -0.04 1.69 0.96 1awqA1 LYS 1044 HD3 -0.24 -0.06 -0.10 -0.04 1.68 1.24 1awqA1 LYS 1044 HE2 -0.09 0.03 0.03 -0.04 2.99 2.92 1awqA1 LYS 1044 HE3 -0.10 0.05 0.02 -0.04 2.99 2.92 1awqA1 GLY 1045 H -0.37 0.40 0.12 -0.55 8.43 8.04 1awqA1 GLY 1045 HA2 -0.15 0.05 0.40 -0.51 4.01 3.80 1awqA1 GLY 1045 HA3 -0.11 0.18 0.77 -0.51 4.01 4.33 1awqA1 PHE 1046 H -1.07 -0.04 -0.34 -0.55 8.34 6.33 1awqA1 PHE 1046 HA -0.24 0.27 0.93 -0.75 4.62 4.83 1awqA1 PHE 1046 HB2 -0.97 -0.09 0.15 -0.04 3.15 2.21 1awqA1 PHE 1046 HB3 -0.16 0.05 0.04 -0.04 3.06 2.95 1awqA1 PHE 1046 HD2 -0.25 -0.05 -0.05 -0.04 7.28 6.89 1awqA1 PHE 1046 HE2 -0.07 0.07 -0.03 -0.04 7.38 7.32 1awqA1 PHE 1046 HZ -0.08 0.00 0.02 -0.04 7.32 7.22 1awqA1 GLY 1047 H -0.70 0.06 0.11 -0.55 8.43 7.34 1awqA1 GLY 1047 HA2 -0.74 -0.03 0.44 -0.51 4.01 3.17 1awqA1 GLY 1047 HA3 -0.47 0.12 0.32 -0.51 4.01 3.47 1awqA1 TYR 1048 H -0.41 0.63 0.19 -0.55 8.29 8.14 1awqA1 TYR 1048 HA 0.02 -0.03 0.29 -0.75 4.56 4.09 1awqA1 TYR 1048 HB2 -0.19 0.10 0.02 -0.04 3.06 2.95 1awqA1 TYR 1048 HB3 -0.25 -0.07 0.04 -0.04 2.98 2.66 1awqA1 TYR 1048 HD2 -0.01 -0.03 -0.17 -0.04 7.15 6.90 1awqA1 TYR 1048 HE2 -0.41 0.06 -0.00 -0.04 6.85 6.46 1awqA1 LYS 1049 H -0.10 0.14 -0.31 -0.55 8.42 7.60 1awqA1 LYS 1049 HA -0.04 0.09 0.48 -0.75 4.32 4.10 1awqA1 LYS 1049 HB2 -0.07 0.04 0.09 -0.04 1.87 1.88 1awqA1 LYS 1049 HB3 -0.07 0.06 0.10 -0.04 1.79 1.84 1awqA1 LYS 1049 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.28 1awqA1 LYS 1049 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1awqA1 LYS 1049 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 1awqA1 LYS 1049 HD3 -0.03 -0.08 0.12 -0.04 1.68 1.65 1awqA1 LYS 1049 HE2 -0.05 0.00 0.04 -0.04 2.99 2.94 1awqA1 LYS 1049 HE3 -0.04 -0.05 0.07 -0.04 2.99 2.93 1awqA1 GLY 1050 H 0.00 0.45 0.19 -0.55 8.43 8.53 1awqA1 GLY 1050 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 1awqA1 GLY 1050 HA3 0.03 0.11 0.50 -0.51 4.01 4.15 1awqA1 SER 1051 H 0.08 0.29 -0.80 -0.55 8.46 7.48 1awqA1 SER 1051 HA 0.22 0.08 0.36 -0.75 4.49 4.40 1awqA1 SER 1051 HB2 0.20 -0.11 -0.08 -0.04 3.95 3.91 1awqA1 SER 1051 HB3 0.25 0.12 -0.04 -0.04 3.93 4.22 1awqA1 CYS 1052 H 0.16 0.11 0.16 -0.55 8.50 8.38 1awqA1 CYS 1052 HA 0.09 0.15 1.08 -0.75 4.58 5.14 1awqA1 CYS 1052 HB2 0.13 0.41 0.22 -0.04 2.97 3.69 1awqA1 CYS 1052 HB3 0.08 0.00 -0.11 -0.04 2.97 2.90 1awqA1 PHE 1053 H 0.33 0.57 0.16 -0.55 8.34 8.84 1awqA1 PHE 1053 HA -0.16 0.14 0.91 -0.75 4.62 4.76 1awqA1 PHE 1053 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1awqA1 PHE 1053 HB3 -0.05 0.03 -0.05 -0.04 3.06 2.96 1awqA1 PHE 1053 HD2 0.00 0.02 -0.41 -0.04 7.28 6.86 1awqA1 PHE 1053 HE2 0.20 0.01 -0.26 -0.04 7.38 7.30 1awqA1 PHE 1053 HZ 0.62 -0.03 -0.19 -0.04 7.32 7.69 1awqA1 HIS 1054 H -0.25 0.14 0.03 -0.55 8.41 7.78 1awqA1 HIS 1054 HA 0.06 0.07 0.47 -0.75 4.63 4.48 1awqA1 HIS 1054 HB2 0.03 0.05 0.02 -0.04 3.26 3.32 1awqA1 HIS 1054 HB3 0.03 0.09 -0.05 -0.04 3.20 3.23 1awqA1 HIS 1054 HD2 -0.00 0.12 -0.23 -0.04 6.97 6.81 1awqA1 HIS 1054 HE1 -0.15 -0.18 -0.27 -0.04 7.75 7.10 1awqA1 ARG 1055 H -0.48 0.26 -0.09 -0.55 8.46 7.60 1awqA1 ARG 1055 HA 0.04 0.51 1.07 -0.75 4.34 5.20 1awqA1 ARG 1055 HB2 0.07 -0.02 -0.09 -0.04 1.90 1.82 1awqA1 ARG 1055 HB3 -0.10 -0.14 0.10 -0.04 1.80 1.62 1awqA1 ARG 1055 HG2 0.05 -0.06 -0.15 -0.04 1.67 1.46 1awqA1 ARG 1055 HG3 0.08 0.13 0.03 -0.04 1.67 1.87 1awqA1 ARG 1055 HD2 0.11 0.05 -0.05 -0.04 3.22 3.28 1awqA1 ARG 1055 HD3 0.06 -0.08 -0.07 -0.04 3.22 3.09 1awqA1 ILE 1056 H 0.05 0.53 0.18 -0.55 8.25 8.46 1awqA1 ILE 1056 HA 0.04 0.12 1.04 -0.75 4.18 4.62 1awqA1 ILE 1056 HB 0.07 0.04 0.08 -0.04 1.89 2.04 1awqA1 ILE 1056 HG12 0.06 -0.13 0.01 -0.04 1.49 1.39 1awqA1 ILE 1056 HG13 0.10 0.01 -0.50 -0.04 1.21 0.79 1awqA1 ILE 1056 HG23 0.04 0.02 -0.13 -0.04 0.93 0.82 1awqA1 ILE 1056 HD13 0.06 0.03 -0.09 -0.04 0.88 0.83 1awqA1 ILE 1057 H 0.06 0.63 0.23 -0.55 8.25 8.62 1awqA1 ILE 1057 HA 0.09 0.50 1.13 -0.75 4.18 5.15 1awqA1 ILE 1057 HB 0.38 -0.18 0.14 -0.04 1.89 2.19 1awqA1 ILE 1057 HG12 0.11 0.07 -0.30 -0.04 1.49 1.34 1awqA1 ILE 1057 HG13 0.13 -0.15 -0.43 -0.04 1.21 0.71 1awqA1 ILE 1057 HG23 0.16 0.03 -0.02 -0.04 0.93 1.05 1awqA1 ILE 1057 HD13 0.21 0.01 -0.14 -0.04 0.88 0.93 1awqA1 PRO 1058 HA 0.06 -0.07 0.44 -0.51 4.44 4.36 1awqA1 PRO 1058 HB2 0.04 -0.00 0.05 -0.04 2.28 2.33 1awqA1 PRO 1058 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 1awqA1 PRO 1058 HG2 0.02 0.03 -0.06 -0.04 2.03 1.97 1awqA1 PRO 1058 HG3 0.02 0.34 -0.03 -0.04 2.03 2.31 1awqA1 PRO 1058 HD2 0.06 0.21 0.20 -0.04 3.68 4.11 1awqA1 PRO 1058 HD3 0.06 0.16 -0.01 -0.04 3.65 3.82 1awqA1 GLY 1059 H 0.08 0.13 0.11 -0.55 8.43 8.20 1awqA1 GLY 1059 HA2 0.10 0.05 0.31 -0.51 4.01 3.96 1awqA1 GLY 1059 HA3 0.10 0.14 0.64 -0.51 4.01 4.38 1awqA1 PHE 1060 H 0.22 0.44 -0.21 -0.55 8.34 8.24 1awqA1 PHE 1060 HA 0.13 0.13 0.79 -0.75 4.62 4.92 1awqA1 PHE 1060 HB2 0.11 0.02 -0.18 -0.04 3.15 3.06 1awqA1 PHE 1060 HB3 0.06 0.12 0.13 -0.04 3.06 3.33 1awqA1 PHE 1060 HD2 0.11 0.02 -0.04 -0.04 7.28 7.33 1awqA1 PHE 1060 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.20 1awqA1 PHE 1060 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.07 1awqA1 MET 1061 H -0.01 0.43 0.26 -0.55 8.47 8.60 1awqA1 MET 1061 HA -0.03 0.13 0.54 -0.75 4.52 4.41 1awqA1 MET 1061 HB2 -0.00 -0.03 -0.11 -0.04 2.15 1.98 1awqA1 MET 1061 HB3 -0.32 0.08 -0.29 -0.04 2.03 1.46 1awqA1 MET 1061 HG2 -1.35 0.00 -0.25 -0.04 2.63 0.99 1awqA1 MET 1061 HG3 -1.81 -0.05 -0.21 -0.04 2.56 0.45 1awqA1 MET 1061 HE3 -0.10 -0.01 -0.22 -0.04 2.10 1.73 1awqA1 CYS 1062 H 0.08 0.46 0.24 -0.55 8.50 8.73 1awqA1 CYS 1062 HA 0.06 0.19 0.87 -0.75 4.58 4.96 1awqA1 CYS 1062 HB2 0.12 -0.11 0.16 -0.04 2.97 3.10 1awqA1 CYS 1062 HB3 0.02 0.05 -0.02 -0.04 2.97 2.98 1awqA1 GLN 1063 H 0.01 1.05 0.33 -0.55 8.47 9.32 1awqA1 GLN 1063 HA -0.10 0.22 1.19 -0.75 4.36 4.92 1awqA1 GLN 1063 HB2 -0.09 -0.08 -0.06 -0.04 2.15 1.88 1awqA1 GLN 1063 HB3 -0.20 0.02 0.17 -0.04 2.02 1.97 1awqA1 GLN 1063 HG2 -0.17 -0.02 -0.11 -0.04 2.40 2.05 1awqA1 GLN 1063 HG3 -0.03 0.01 -0.08 -0.04 2.39 2.25 1awqA1 GLN 1063 HE21 0.11 0.06 -0.07 -0.04 6.97 7.03 1awqA1 GLN 1063 HE22 0.13 -0.03 -0.08 -0.04 7.69 7.68 1awqA1 GLY 1064 H -0.96 0.64 0.36 -0.55 8.43 7.92 1awqA1 GLY 1064 HA2 -0.57 0.12 0.76 -0.51 4.01 3.80 1awqA1 GLY 1064 HA3 -1.19 0.05 0.31 -0.51 4.01 2.67 1awqA1 GLY 1065 H -0.23 0.27 0.02 -0.55 8.43 7.94 1awqA1 GLY 1065 HA2 0.45 0.09 0.23 -0.51 4.01 4.27 1awqA1 GLY 1065 HA3 0.11 0.20 0.70 -0.51 4.01 4.51 1awqA1 ASP 1066 H 0.05 0.20 -0.32 -0.55 8.40 7.78 1awqA1 ASP 1066 HA -0.28 0.07 0.60 -0.75 4.63 4.26 1awqA1 ASP 1066 HB2 -0.19 0.21 -0.08 -0.04 2.71 2.60 1awqA1 ASP 1066 HB3 -0.26 0.08 0.11 -0.04 2.70 2.58 1awqA1 PHE 1067 H -0.63 0.36 0.08 -0.55 8.34 7.60 1awqA1 PHE 1067 HA -0.11 0.16 0.63 -0.75 4.62 4.55 1awqA1 PHE 1067 HB2 0.03 0.17 0.01 -0.04 3.15 3.32 1awqA1 PHE 1067 HB3 0.07 0.04 -0.09 -0.04 3.06 3.05 1awqA1 PHE 1067 HD2 0.04 0.05 -0.17 -0.04 7.28 7.15 1awqA1 PHE 1067 HE2 -0.13 0.06 0.05 -0.04 7.38 7.33 1awqA1 PHE 1067 HZ -0.01 0.38 0.15 -0.04 7.32 7.80 1awqA1 THR 1068 H -0.55 -0.14 -0.02 -0.55 8.28 7.03 1awqA1 THR 1068 HA -0.05 0.28 0.50 -0.75 4.39 4.36 1awqA1 THR 1068 HB -0.12 0.13 0.01 -0.04 4.32 4.31 1awqA1 THR 1068 HG23 -0.26 0.03 -0.00 -0.04 1.22 0.95 1awqA1 ARG 1069 H -0.34 -0.20 -0.02 -0.55 8.46 7.35 1awqA1 ARG 1069 HA -0.08 0.38 0.93 -0.75 4.34 4.82 1awqA1 ARG 1069 HB2 -0.18 -0.32 0.15 -0.04 1.90 1.50 1awqA1 ARG 1069 HB3 -0.11 0.05 0.03 -0.04 1.80 1.73 1awqA1 ARG 1069 HG2 -0.08 0.05 0.03 -0.04 1.67 1.62 1awqA1 ARG 1069 HG3 -0.07 0.20 0.00 -0.04 1.67 1.76 1awqA1 ARG 1069 HD2 -0.15 -0.15 -0.15 -0.04 3.22 2.73 1awqA1 ARG 1069 HD3 -0.13 -0.17 0.09 -0.04 3.22 2.97 1awqA1 HIS 1070 H -0.40 -0.02 -0.07 -0.55 8.41 7.38 1awqA1 HIS 1070 HA -0.05 0.14 0.34 -0.75 4.63 4.30 1awqA1 HIS 1070 HB2 -0.01 0.22 0.09 -0.04 3.26 3.52 1awqA1 HIS 1070 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 1awqA1 HIS 1070 HD2 0.06 -0.17 0.05 -0.04 6.97 6.86 1awqA1 HIS 1070 HE1 0.04 0.02 -0.08 -0.04 7.75 7.68 1awqA1 ASN 1071 H -0.25 -0.36 -0.21 -0.55 8.53 7.16 1awqA1 ASN 1071 HA -0.14 0.31 0.86 -0.75 4.76 5.03 1awqA1 ASN 1071 HB2 -0.06 0.05 -0.00 -0.04 2.88 2.83 1awqA1 ASN 1071 HB3 -0.03 0.17 -0.13 -0.04 2.79 2.76 1awqA1 ASN 1071 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1awqA1 ASN 1071 HD22 -0.02 0.11 -0.05 -0.04 7.74 7.73 1awqA1 GLY 1072 H -0.33 -0.26 0.09 -0.55 8.43 7.38 1awqA1 GLY 1072 HA2 -0.27 0.00 0.19 -0.51 4.01 3.43 1awqA1 GLY 1072 HA3 -0.15 0.33 0.80 -0.51 4.01 4.48 1awqA1 THR 1073 H -0.15 -0.14 0.03 -0.55 8.28 7.47 1awqA1 THR 1073 HA -0.06 0.21 0.40 -0.75 4.39 4.19 1awqA1 THR 1073 HB -0.09 -0.17 0.13 -0.04 4.32 4.15 1awqA1 THR 1073 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 1awqA1 GLY 1074 H -0.15 -0.21 -0.01 -0.55 8.43 7.51 1awqA1 GLY 1074 HA2 -0.10 0.37 1.00 -0.51 4.01 4.78 1awqA1 GLY 1074 HA3 -0.13 -0.03 0.38 -0.51 4.01 3.71 1awqA1 GLY 1075 H -0.27 -0.01 0.17 -0.55 8.43 7.77 1awqA1 GLY 1075 HA2 -0.77 -0.17 0.47 -0.51 4.01 3.03 1awqA1 GLY 1075 HA3 -0.41 0.12 0.67 -0.51 4.01 3.88 1awqA1 LYS 1076 H -0.65 0.23 0.22 -0.55 8.42 7.67 1awqA1 LYS 1076 HA -0.06 0.19 0.48 -0.75 4.32 4.18 1awqA1 LYS 1076 HB2 -0.07 0.18 0.14 -0.04 1.87 2.08 1awqA1 LYS 1076 HB3 -0.15 0.02 -0.14 -0.04 1.79 1.48 1awqA1 LYS 1076 HG2 -0.11 -0.19 -0.06 -0.04 1.46 1.06 1awqA1 LYS 1076 HG3 -0.02 0.08 -0.09 -0.04 1.46 1.39 1awqA1 LYS 1076 HD2 -0.27 0.19 -0.03 -0.04 1.69 1.54 1awqA1 LYS 1076 HD3 -0.21 -0.02 0.02 -0.04 1.68 1.43 1awqA1 LYS 1076 HE2 -1.84 -0.03 -0.02 -0.04 2.99 1.06 1awqA1 LYS 1076 HE3 -0.54 0.01 -0.01 -0.04 2.99 2.40 1awqA1 SER 1077 H 0.11 0.61 0.00 -0.55 8.46 8.63 1awqA1 SER 1077 HA 0.17 0.13 0.33 -0.75 4.49 4.37 1awqA1 SER 1077 HB2 0.16 -0.18 0.09 -0.04 3.95 3.98 1awqA1 SER 1077 HB3 0.45 0.23 0.02 -0.04 3.93 4.59 1awqA1 ILE 1078 H -0.43 0.14 0.05 -0.55 8.25 7.46 1awqA1 ILE 1078 HA 0.07 0.24 0.76 -0.75 4.18 4.51 1awqA1 ILE 1078 HB -0.28 0.03 0.09 -0.04 1.89 1.69 1awqA1 ILE 1078 HG12 -0.78 -0.05 0.06 -0.04 1.49 0.68 1awqA1 ILE 1078 HG13 -1.82 0.01 -0.14 -0.04 1.21 -0.77 1awqA1 ILE 1078 HG23 -0.15 0.00 -0.10 -0.04 0.93 0.64 1awqA1 ILE 1078 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.52 1awqA1 TYR 1079 H -0.22 0.04 -0.30 -0.55 8.29 7.26 1awqA1 TYR 1079 HA 0.01 0.22 0.72 -0.75 4.56 4.75 1awqA1 TYR 1079 HB2 0.02 0.06 0.11 -0.04 3.06 3.22 1awqA1 TYR 1079 HB3 -0.02 0.04 0.08 -0.04 2.98 3.04 1awqA1 TYR 1079 HD2 -0.13 0.07 -0.10 -0.04 7.15 6.94 1awqA1 TYR 1079 HE2 -0.62 0.04 -0.07 -0.04 6.85 6.16 1awqA1 GLY 1080 H 0.04 0.29 -0.46 -0.55 8.43 7.76 1awqA1 GLY 1080 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1awqA1 GLY 1080 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 1awqA1 GLU 1081 H 0.08 0.34 0.16 -0.55 8.60 8.64 1awqA1 GLU 1081 HA -0.00 0.17 0.91 -0.75 4.29 4.62 1awqA1 GLU 1081 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 1awqA1 GLU 1081 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1awqA1 GLU 1081 HG2 -0.01 -0.04 -0.26 -0.04 2.34 1.99 1awqA1 GLU 1081 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1awqA1 LYS 1082 H 0.08 0.15 0.18 -0.55 8.42 8.28 1awqA1 LYS 1082 HA 0.15 0.23 0.85 -0.75 4.32 4.79 1awqA1 LYS 1082 HB2 0.03 -0.00 -0.04 -0.04 1.87 1.81 1awqA1 LYS 1082 HB3 -0.03 -0.04 -0.20 -0.04 1.79 1.49 1awqA1 LYS 1082 HG2 0.01 -0.12 -0.27 -0.04 1.46 1.04 1awqA1 LYS 1082 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.37 1awqA1 LYS 1082 HD2 -0.02 0.16 -0.37 -0.04 1.69 1.42 1awqA1 LYS 1082 HD3 0.02 0.04 -0.21 -0.04 1.68 1.49 1awqA1 LYS 1082 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 1awqA1 LYS 1082 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1awqA1 PHE 1083 H -0.13 0.54 0.17 -0.55 8.34 8.37 1awqA1 PHE 1083 HA -0.00 0.09 0.57 -0.75 4.62 4.53 1awqA1 PHE 1083 HB2 -0.10 -0.07 0.12 -0.04 3.15 3.05 1awqA1 PHE 1083 HB3 0.04 0.06 -0.10 -0.04 3.06 3.01 1awqA1 PHE 1083 HD2 0.08 -0.00 -0.13 -0.04 7.28 7.18 1awqA1 PHE 1083 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 1awqA1 PHE 1083 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.15 1awqA1 GLU 1084 H 0.12 0.10 0.10 -0.55 8.60 8.38 1awqA1 GLU 1084 HA -0.04 0.07 0.45 -0.75 4.29 4.01 1awqA1 GLU 1084 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1awqA1 GLU 1084 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 1awqA1 GLU 1084 HG2 0.02 0.14 -0.37 -0.04 2.34 2.09 1awqA1 GLU 1084 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1awqA1 ASP 1085 H -0.03 0.13 0.19 -0.55 8.40 8.14 1awqA1 ASP 1085 HA -0.12 0.04 0.59 -0.75 4.63 4.38 1awqA1 ASP 1085 HB2 -0.06 0.05 0.12 -0.04 2.71 2.79 1awqA1 ASP 1085 HB3 -0.43 0.04 -0.04 -0.04 2.70 2.22 1awqA1 GLU 1086 H -0.07 0.10 0.19 -0.55 8.60 8.27 1awqA1 GLU 1086 HA -0.02 0.10 0.44 -0.75 4.29 4.06 1awqA1 GLU 1086 HB2 0.07 -0.03 0.14 -0.04 2.09 2.22 1awqA1 GLU 1086 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.05 1awqA1 GLU 1086 HG2 0.00 0.12 0.05 -0.04 2.34 2.46 1awqA1 GLU 1086 HG3 -0.01 0.09 0.11 -0.04 2.34 2.48 1awqA1 ASN 1087 H -0.33 0.21 0.08 -0.55 8.53 7.95 1awqA1 ASN 1087 HA -0.30 0.15 0.30 -0.75 4.76 4.15 1awqA1 ASN 1087 HB2 -0.05 -0.14 0.19 -0.04 2.88 2.84 1awqA1 ASN 1087 HB3 -0.07 0.36 0.13 -0.04 2.79 3.16 1awqA1 ASN 1087 HD21 -0.00 0.07 -0.21 -0.04 7.03 6.84 1awqA1 ASN 1087 HD22 -0.04 0.07 -0.51 -0.04 7.74 7.22 1awqA1 PHE 1088 H 0.01 0.19 0.11 -0.55 8.34 8.11 1awqA1 PHE 1088 HA 0.06 0.17 0.86 -0.75 4.62 4.96 1awqA1 PHE 1088 HB2 0.04 0.05 0.04 -0.04 3.15 3.23 1awqA1 PHE 1088 HB3 0.06 -0.01 0.16 -0.04 3.06 3.23 1awqA1 PHE 1088 HD2 0.07 0.03 -0.15 -0.04 7.28 7.19 1awqA1 PHE 1088 HE2 0.04 -0.04 -0.38 -0.04 7.38 6.96 1awqA1 PHE 1088 HZ 0.00 -0.06 -0.12 -0.04 7.32 7.11 1awqA1 ILE 1089 H 0.03 0.04 -0.01 -0.55 8.25 7.76 1awqA1 ILE 1089 HA 0.05 0.07 0.33 -0.75 4.18 3.87 1awqA1 ILE 1089 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 1awqA1 ILE 1089 HG12 0.02 0.05 0.07 -0.04 1.49 1.58 1awqA1 ILE 1089 HG13 0.01 -0.15 0.11 -0.04 1.21 1.14 1awqA1 ILE 1089 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.84 1awqA1 ILE 1089 HD13 -0.00 0.03 0.03 -0.04 0.88 0.89 1awqA1 LEU 1090 H 0.02 0.03 -0.12 -0.55 8.37 7.75 1awqA1 LEU 1090 HA -0.05 0.08 0.55 -0.75 4.35 4.17 1awqA1 LEU 1090 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1awqA1 LEU 1090 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 1awqA1 LEU 1090 HG -0.14 0.00 -0.03 -0.04 1.64 1.43 1awqA1 LEU 1090 HD13 -0.25 0.01 -0.06 -0.04 0.93 0.59 1awqA1 LEU 1090 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1awqA1 LYS 1091 H -0.04 0.14 0.22 -0.55 8.42 8.18 1awqA1 LYS 1091 HA 0.01 0.22 0.99 -0.75 4.32 4.79 1awqA1 LYS 1091 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1awqA1 LYS 1091 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 1awqA1 LYS 1091 HG2 0.07 0.09 -0.14 -0.04 1.46 1.44 1awqA1 LYS 1091 HG3 0.03 0.11 -0.05 -0.04 1.46 1.50 1awqA1 LYS 1091 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1awqA1 LYS 1091 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1awqA1 LYS 1091 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1awqA1 LYS 1091 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1awqA1 HIS 1092 H 0.17 0.20 0.07 -0.55 8.41 8.31 1awqA1 HIS 1092 HA -0.03 0.09 0.41 -0.75 4.63 4.35 1awqA1 HIS 1092 HB2 -0.12 0.02 -0.17 -0.04 3.26 2.95 1awqA1 HIS 1092 HB3 -0.11 -0.06 0.06 -0.04 3.20 3.04 1awqA1 HIS 1092 HD2 0.07 0.01 -0.10 -0.04 6.97 6.90 1awqA1 HIS 1092 HE1 0.22 0.30 -0.04 -0.04 7.75 8.18 1awqA1 THR 1093 H -0.02 0.50 0.31 -0.55 8.28 8.52 1awqA1 THR 1093 HA 0.02 0.06 0.39 -0.75 4.39 4.10 1awqA1 THR 1093 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1awqA1 THR 1093 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1awqA1 GLY 1094 H 0.01 0.15 -0.07 -0.55 8.43 7.97 1awqA1 GLY 1094 HA2 0.03 -0.01 -0.03 -0.51 4.01 3.48 1awqA1 GLY 1094 HA3 0.02 0.15 0.39 -0.51 4.01 4.06 1awqA1 PRO 1095 HA 0.03 0.04 0.05 -0.51 4.44 4.05 1awqA1 PRO 1095 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1awqA1 PRO 1095 HB3 0.03 0.02 -0.25 -0.04 2.02 1.78 1awqA1 PRO 1095 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 1awqA1 PRO 1095 HG3 0.02 0.09 -0.04 -0.04 2.03 2.06 1awqA1 PRO 1095 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 1awqA1 PRO 1095 HD3 0.03 0.07 -0.04 -0.04 3.65 3.68 1awqA1 GLY 1096 H 0.02 0.92 0.26 -0.55 8.43 9.08 1awqA1 GLY 1096 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 1awqA1 GLY 1096 HA3 0.00 0.17 0.58 -0.51 4.01 4.26 1awqA1 ILE 1097 H -0.01 0.31 -0.42 -0.55 8.25 7.58 1awqA1 ILE 1097 HA -0.10 0.09 0.56 -0.75 4.18 3.98 1awqA1 ILE 1097 HB -0.02 0.13 0.17 -0.04 1.89 2.13 1awqA1 ILE 1097 HG12 -0.03 0.08 -0.01 -0.04 1.49 1.49 1awqA1 ILE 1097 HG13 -0.05 -0.23 0.14 -0.04 1.21 1.02 1awqA1 ILE 1097 HG23 -0.22 -0.02 -0.22 -0.04 0.93 0.43 1awqA1 ILE 1097 HD13 -0.05 0.02 0.06 -0.04 0.88 0.87 1awqA1 LEU 1098 H -0.33 0.71 0.30 -0.55 8.37 8.50 1awqA1 LEU 1098 HA -0.41 0.29 1.00 -0.75 4.35 4.48 1awqA1 LEU 1098 HB2 -0.59 0.02 -0.16 -0.04 1.64 0.86 1awqA1 LEU 1098 HB3 -0.92 -0.19 -0.18 -0.04 1.64 0.30 1awqA1 LEU 1098 HG -1.47 0.00 -0.30 -0.04 1.64 -0.18 1awqA1 LEU 1098 HD13 -0.85 0.04 -0.18 -0.04 0.93 -0.09 1awqA1 LEU 1098 HD23 -1.93 -0.02 -0.21 -0.04 0.89 -1.30 1awqA1 SER 1099 H -0.66 0.72 0.29 -0.55 8.46 8.26 1awqA1 SER 1099 HA -0.09 0.13 0.99 -0.75 4.49 4.77 1awqA1 SER 1099 HB2 -0.37 -0.06 -0.29 -0.04 3.95 3.18 1awqA1 SER 1099 HB3 -1.64 0.02 -0.15 -0.04 3.93 2.12 1awqA1 MET 1100 H 0.27 0.47 0.18 -0.55 8.47 8.84 1awqA1 MET 1100 HA 0.30 0.19 0.74 -0.75 4.52 5.01 1awqA1 MET 1100 HB2 0.18 -0.12 0.22 -0.04 2.15 2.39 1awqA1 MET 1100 HB3 0.11 0.01 -0.03 -0.04 2.03 2.08 1awqA1 MET 1100 HG2 -0.16 -0.00 -0.02 -0.04 2.63 2.41 1awqA1 MET 1100 HG3 -0.12 -0.06 -0.01 -0.04 2.56 2.33 1awqA1 MET 1100 HE3 0.10 -0.02 -0.29 -0.04 2.10 1.85 1awqA1 ALA 1101 H 0.31 0.52 -0.00 -0.55 8.40 8.67 1awqA1 ALA 1101 HA 0.45 0.10 0.66 -0.75 4.34 4.80 1awqA1 ALA 1101 HB3 0.23 -0.01 -0.16 -0.04 1.41 1.43 1awqA1 ASN 1102 H 0.43 0.15 -0.02 -0.55 8.53 8.54 1awqA1 ASN 1102 HA 0.08 0.25 0.57 -0.75 4.76 4.90 1awqA1 ASN 1102 HB2 -0.00 0.01 -0.08 -0.04 2.88 2.77 1awqA1 ASN 1102 HB3 0.04 -0.09 -0.19 -0.04 2.79 2.51 1awqA1 ASN 1102 HD21 -0.58 0.29 0.00 -0.04 7.03 6.70 1awqA1 ASN 1102 HD22 0.05 -0.14 0.03 -0.04 7.74 7.64 1awqA1 ALA 1103 H 0.01 0.25 -0.05 -0.55 8.40 8.06 1awqA1 ALA 1103 HA 0.04 0.12 0.65 -0.75 4.34 4.40 1awqA1 ALA 1103 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1awqA1 GLY 1104 H -0.01 0.07 -0.19 -0.55 8.43 7.76 1awqA1 GLY 1104 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1awqA1 GLY 1104 HA3 -0.00 0.22 0.69 -0.51 4.01 4.40 1awqA1 PRO 1105 HA 0.03 -0.07 0.44 -0.51 4.44 4.34 1awqA1 PRO 1105 HB2 0.02 0.04 0.09 -0.04 2.28 2.38 1awqA1 PRO 1105 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1awqA1 PRO 1105 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1awqA1 PRO 1105 HG3 -0.00 0.09 0.13 -0.04 2.03 2.20 1awqA1 PRO 1105 HD2 -0.00 0.14 0.19 -0.04 3.68 3.96 1awqA1 PRO 1105 HD3 -0.02 0.09 0.17 -0.04 3.65 3.86 1awqA1 ASN 1106 H 0.03 0.06 0.19 -0.55 8.53 8.26 1awqA1 ASN 1106 HA -0.04 -0.15 0.40 -0.75 4.76 4.22 1awqA1 ASN 1106 HB2 0.00 0.26 0.01 -0.04 2.88 3.11 1awqA1 ASN 1106 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.88 1awqA1 ASN 1106 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 1awqA1 ASN 1106 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1awqA1 THR 1107 H -0.06 0.04 -0.10 -0.55 8.28 7.61 1awqA1 THR 1107 HA -0.06 0.19 0.77 -0.75 4.39 4.54 1awqA1 THR 1107 HB -0.02 -0.03 0.11 -0.04 4.32 4.33 1awqA1 THR 1107 HG23 -0.01 0.08 -0.31 -0.04 1.22 0.94 1awqA1 ASN 1108 H -0.30 0.35 -0.01 -0.55 8.53 8.03 1awqA1 ASN 1108 HA -0.15 0.02 0.37 -0.75 4.76 4.25 1awqA1 ASN 1108 HB2 -1.55 0.11 0.09 -0.04 2.88 1.49 1awqA1 ASN 1108 HB3 -0.59 0.03 -0.06 -0.04 2.79 2.13 1awqA1 ASN 1108 HD21 -0.16 -0.18 -0.11 -0.04 7.03 6.55 1awqA1 ASN 1108 HD22 -0.45 0.40 -0.44 -0.04 7.74 7.21 1awqA1 GLY 1109 H -0.01 0.14 0.06 -0.55 8.43 8.07 1awqA1 GLY 1109 HA2 0.12 0.19 0.92 -0.51 4.01 4.73 1awqA1 GLY 1109 HA3 0.03 0.06 0.33 -0.51 4.01 3.92 1awqA1 SER 1110 H 0.06 0.08 0.07 -0.55 8.46 8.11 1awqA1 SER 1110 HA 0.32 0.18 0.73 -0.75 4.49 4.97 1awqA1 SER 1110 HB2 0.44 0.00 0.10 -0.04 3.95 4.45 1awqA1 SER 1110 HB3 0.15 0.33 -0.19 -0.04 3.93 4.18 1awqA1 GLN 1111 H 0.10 -0.04 0.08 -0.55 8.47 8.07 1awqA1 GLN 1111 HA 0.11 0.08 0.63 -0.75 4.36 4.43 1awqA1 GLN 1111 HB2 0.08 0.16 0.13 -0.04 2.15 2.48 1awqA1 GLN 1111 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 1awqA1 GLN 1111 HG2 0.01 -0.15 -0.28 -0.04 2.40 1.94 1awqA1 GLN 1111 HG3 -0.02 -0.06 -0.08 -0.04 2.39 2.18 1awqA1 GLN 1111 HE21 -0.09 0.28 -0.39 -0.04 6.97 6.73 1awqA1 GLN 1111 HE22 -0.10 0.19 -0.31 -0.04 7.69 7.42 1awqA1 PHE 1112 H -0.36 0.68 0.41 -0.55 8.34 8.52 1awqA1 PHE 1112 HA 0.20 -0.05 0.96 -0.75 4.62 4.98 1awqA1 PHE 1112 HB2 0.10 0.06 -0.02 -0.04 3.15 3.24 1awqA1 PHE 1112 HB3 0.30 0.06 -0.31 -0.04 3.06 3.07 1awqA1 PHE 1112 HD2 0.07 0.15 -0.32 -0.04 7.28 7.14 1awqA1 PHE 1112 HE2 -0.23 -0.01 -0.20 -0.04 7.38 6.90 1awqA1 PHE 1112 HZ -0.26 0.03 -0.19 -0.04 7.32 6.85 1awqA1 PHE 1113 H -0.00 0.71 0.32 -0.55 8.34 8.82 1awqA1 PHE 1113 HA 0.01 0.31 1.13 -0.75 4.62 5.32 1awqA1 PHE 1113 HB2 -0.13 -0.00 -0.19 -0.04 3.15 2.79 1awqA1 PHE 1113 HB3 -0.11 0.00 -0.29 -0.04 3.06 2.62 1awqA1 PHE 1113 HD2 -0.10 -0.02 -0.43 -0.04 7.28 6.69 1awqA1 PHE 1113 HE2 -0.14 0.11 -0.25 -0.04 7.38 7.06 1awqA1 PHE 1113 HZ -0.10 -0.01 -0.15 -0.04 7.32 7.02 1awqA1 ILE 1114 H 0.27 0.69 0.34 -0.55 8.25 9.00 1awqA1 ILE 1114 HA -0.00 0.27 0.96 -0.75 4.18 4.65 1awqA1 ILE 1114 HB 0.19 -0.04 0.12 -0.04 1.89 2.11 1awqA1 ILE 1114 HG12 0.17 0.00 -0.13 -0.04 1.49 1.49 1awqA1 ILE 1114 HG13 0.52 -0.00 -0.12 -0.04 1.21 1.57 1awqA1 ILE 1114 HG23 0.14 0.03 -0.12 -0.04 0.93 0.94 1awqA1 ILE 1114 HD13 0.53 -0.01 -0.10 -0.04 0.88 1.25 1awqA1 CYS 1115 H 0.00 0.73 0.21 -0.55 8.50 8.90 1awqA1 CYS 1115 HA 0.07 0.21 0.70 -0.75 4.58 4.81 1awqA1 CYS 1115 HB2 0.04 -0.08 0.21 -0.04 2.97 3.10 1awqA1 CYS 1115 HB3 0.06 0.14 0.07 -0.04 2.97 3.20 1awqA1 THR 1116 H 0.06 0.69 0.13 -0.55 8.28 8.62 1awqA1 THR 1116 HA 0.04 0.05 0.81 -0.75 4.39 4.54 1awqA1 THR 1116 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1awqA1 THR 1116 HG23 0.03 0.02 -0.31 -0.04 1.22 0.93 1awqA1 ALA 1117 H 0.06 0.24 -0.11 -0.55 8.40 8.04 1awqA1 ALA 1117 HA 0.07 0.02 0.31 -0.75 4.34 3.98 1awqA1 ALA 1117 HB3 0.14 0.07 0.04 -0.04 1.41 1.62 1awqA1 LYS 1118 H 0.07 0.16 0.12 -0.55 8.42 8.21 1awqA1 LYS 1118 HA 0.01 0.03 0.26 -0.75 4.32 3.86 1awqA1 LYS 1118 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 1awqA1 LYS 1118 HB3 0.08 -0.03 0.16 -0.04 1.79 1.96 1awqA1 LYS 1118 HG2 0.01 -0.21 -0.04 -0.04 1.46 1.18 1awqA1 LYS 1118 HG3 0.02 0.12 0.02 -0.04 1.46 1.58 1awqA1 LYS 1118 HD2 0.04 0.06 0.08 -0.04 1.69 1.84 1awqA1 LYS 1118 HD3 0.07 -0.05 0.03 -0.04 1.68 1.70 1awqA1 LYS 1118 HE2 0.05 -0.09 0.02 -0.04 2.99 2.92 1awqA1 LYS 1118 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 1awqA1 THR 1119 H -0.12 0.28 0.08 -0.55 8.28 7.97 1awqA1 THR 1119 HA -1.60 0.20 0.78 -0.75 4.39 3.01 1awqA1 THR 1119 HB -1.16 -0.06 0.12 -0.04 4.32 3.19 1awqA1 THR 1119 HG23 -0.06 0.07 -0.25 -0.04 1.22 0.94 1awqA1 GLU 1120 H -0.16 0.24 -0.07 -0.55 8.60 8.06 1awqA1 GLU 1120 HA -0.03 -0.01 0.38 -0.75 4.29 3.88 1awqA1 GLU 1120 HB2 0.06 0.02 0.11 -0.04 2.09 2.23 1awqA1 GLU 1120 HB3 0.04 0.06 0.10 -0.04 1.99 2.15 1awqA1 GLU 1120 HG2 0.18 0.04 -0.20 -0.04 2.34 2.32 1awqA1 GLU 1120 HG3 0.11 0.04 -0.02 -0.04 2.34 2.42 1awqA1 TRP 1121 H -0.05 0.10 -0.36 -0.55 7.97 7.11 1awqA1 TRP 1121 HA 0.01 0.12 0.37 -0.75 4.62 4.37 1awqA1 TRP 1121 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 1awqA1 TRP 1121 HB3 -0.01 -0.01 0.05 -0.04 3.23 3.23 1awqA1 TRP 1121 HD1 -0.02 0.01 -0.25 -0.04 7.22 6.92 1awqA1 TRP 1121 HE1 -0.11 0.02 -0.09 -0.04 10.20 9.98 1awqA1 TRP 1121 HE3 0.01 -0.05 -0.01 -0.04 7.59 7.49 1awqA1 TRP 1121 HZ2 -0.22 0.02 -0.04 -0.04 7.44 7.16 1awqA1 TRP 1121 HZ3 0.02 0.05 0.05 -0.04 7.13 7.21 1awqA1 TRP 1121 HH2 0.02 0.10 0.03 -0.04 7.19 7.31 1awqA1 LEU 1122 H -0.56 0.44 -0.35 -0.55 8.37 7.36 1awqA1 LEU 1122 HA 0.05 0.14 0.63 -0.75 4.35 4.42 1awqA1 LEU 1122 HB2 -1.07 0.09 0.07 -0.04 1.64 0.70 1awqA1 LEU 1122 HB3 -0.18 -0.08 0.09 -0.04 1.64 1.43 1awqA1 LEU 1122 HG -0.97 -0.04 -0.05 -0.04 1.64 0.55 1awqA1 LEU 1122 HD13 -0.37 -0.00 -0.06 -0.04 0.93 0.46 1awqA1 LEU 1122 HD23 0.16 0.02 -0.12 -0.04 0.89 0.91 1awqA1 ASP 1123 H -0.01 0.49 -0.18 -0.55 8.40 8.14 1awqA1 ASP 1123 HA 0.25 -0.00 0.52 -0.75 4.63 4.64 1awqA1 ASP 1123 HB2 0.06 0.16 0.24 -0.04 2.71 3.13 1awqA1 ASP 1123 HB3 0.09 0.03 0.05 -0.04 2.70 2.83 1awqA1 GLY 1124 H 0.01 0.19 0.22 -0.55 8.43 8.30 1awqA1 GLY 1124 HA2 -0.99 -0.04 0.32 -0.51 4.01 2.79 1awqA1 GLY 1124 HA3 -0.35 0.21 0.76 -0.51 4.01 4.12 1awqA1 LYS 1125 H -0.10 0.41 -0.19 -0.55 8.42 7.99 1awqA1 LYS 1125 HA -0.21 0.11 0.75 -0.75 4.32 4.21 1awqA1 LYS 1125 HB2 0.08 0.06 0.07 -0.04 1.87 2.04 1awqA1 LYS 1125 HB3 -0.11 -0.07 0.01 -0.04 1.79 1.57 1awqA1 LYS 1125 HG2 -0.06 -0.03 -0.14 -0.04 1.46 1.19 1awqA1 LYS 1125 HG3 -0.06 0.03 -0.35 -0.04 1.46 1.03 1awqA1 LYS 1125 HD2 0.08 0.24 0.04 -0.04 1.69 2.01 1awqA1 LYS 1125 HD3 0.14 -0.07 0.04 -0.04 1.68 1.75 1awqA1 LYS 1125 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1awqA1 LYS 1125 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 1awqA1 HIS 1126 H 0.28 0.50 0.26 -0.55 8.41 8.91 1awqA1 HIS 1126 HA 0.32 0.12 0.97 -0.75 4.63 5.28 1awqA1 HIS 1126 HB2 0.40 -0.03 0.07 -0.04 3.26 3.67 1awqA1 HIS 1126 HB3 0.49 0.09 -0.01 -0.04 3.20 3.72 1awqA1 HIS 1126 HD2 0.05 -0.00 -0.04 -0.04 6.97 6.93 1awqA1 HIS 1126 HE1 0.09 0.06 -0.01 -0.04 7.75 7.85 1awqA1 VAL 1127 H 0.30 0.14 0.14 -0.55 8.24 8.28 1awqA1 VAL 1127 HA 0.22 0.16 0.58 -0.75 4.13 4.33 1awqA1 VAL 1127 HB 0.10 -0.06 0.21 -0.04 2.12 2.33 1awqA1 VAL 1127 HG13 0.03 0.04 -0.11 -0.04 0.97 0.89 1awqA1 VAL 1127 HG23 -0.13 0.02 0.11 -0.04 0.95 0.91 1awqA1 VAL 1128 H 0.12 0.28 0.24 -0.55 8.24 8.33 1awqA1 VAL 1128 HA -0.08 0.11 0.70 -0.75 4.13 4.10 1awqA1 VAL 1128 HB -0.05 0.01 -0.03 -0.04 2.12 2.00 1awqA1 VAL 1128 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 1awqA1 VAL 1128 HG23 -0.59 -0.01 -0.21 -0.04 0.95 0.10 1awqA1 PHE 1129 H -0.28 0.46 0.34 -0.55 8.34 8.31 1awqA1 PHE 1129 HA 0.14 0.19 1.09 -0.75 4.62 5.28 1awqA1 PHE 1129 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.06 1awqA1 PHE 1129 HB3 0.00 -0.03 -0.24 -0.04 3.06 2.75 1awqA1 PHE 1129 HD2 -0.14 0.02 -0.10 -0.04 7.28 7.01 1awqA1 PHE 1129 HE2 -0.52 -0.03 -0.40 -0.04 7.38 6.39 1awqA1 PHE 1129 HZ -0.69 0.03 -0.23 -0.04 7.32 6.38 1awqA1 GLY 1130 H -0.63 0.44 0.32 -0.55 8.43 8.01 1awqA1 GLY 1130 HA2 -1.60 0.12 0.69 -0.51 4.01 2.70 1awqA1 GLY 1130 HA3 -0.99 0.02 0.43 -0.51 4.01 2.97 1awqA1 LYS 1131 H -0.44 0.47 0.33 -0.55 8.42 8.22 1awqA1 LYS 1131 HA -0.14 0.19 0.67 -0.75 4.32 4.29 1awqA1 LYS 1131 HB2 0.09 0.02 -0.25 -0.04 1.87 1.69 1awqA1 LYS 1131 HB3 0.05 -0.02 -0.07 -0.04 1.79 1.71 1awqA1 LYS 1131 HG2 0.00 0.26 -0.12 -0.04 1.46 1.56 1awqA1 LYS 1131 HG3 -0.01 -0.09 -0.35 -0.04 1.46 0.97 1awqA1 LYS 1131 HD2 0.07 -0.06 -0.07 -0.04 1.69 1.58 1awqA1 LYS 1131 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.63 1awqA1 LYS 1131 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 1awqA1 LYS 1131 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1awqA1 VAL 1132 H 0.02 0.57 0.24 -0.55 8.24 8.52 1awqA1 VAL 1132 HA -0.20 0.16 0.58 -0.75 4.13 3.92 1awqA1 VAL 1132 HB -0.03 -0.03 0.11 -0.04 2.12 2.12 1awqA1 VAL 1132 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.46 1awqA1 VAL 1132 HG23 0.04 0.06 0.03 -0.04 0.95 1.03 1awqA1 LYS 1133 H -0.19 0.65 0.41 -0.55 8.42 8.73 1awqA1 LYS 1133 HA -0.05 0.17 0.79 -0.75 4.32 4.48 1awqA1 LYS 1133 HB2 -0.09 -0.06 -0.01 -0.04 1.87 1.66 1awqA1 LYS 1133 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.67 1awqA1 LYS 1133 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.39 1awqA1 LYS 1133 HG3 -0.06 -0.06 -0.12 -0.04 1.46 1.18 1awqA1 LYS 1133 HD2 -0.02 0.03 -0.14 -0.04 1.69 1.53 1awqA1 LYS 1133 HD3 -0.03 -0.03 -0.18 -0.04 1.68 1.39 1awqA1 LYS 1133 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1awqA1 LYS 1133 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1awqA1 GLU 1134 H -0.16 0.26 0.30 -0.55 8.60 8.45 1awqA1 GLU 1134 HA -0.07 0.11 0.69 -0.75 4.29 4.27 1awqA1 GLU 1134 HB2 -0.07 0.05 -0.21 -0.04 2.09 1.82 1awqA1 GLU 1134 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 1awqA1 GLU 1134 HG2 -0.05 -0.06 0.07 -0.04 2.34 2.26 1awqA1 GLU 1134 HG3 -0.04 0.06 0.15 -0.04 2.34 2.47 1awqA1 GLY 1135 H -0.06 0.13 0.22 -0.55 8.43 8.18 1awqA1 GLY 1135 HA2 -0.04 0.06 0.45 -0.51 4.01 3.97 1awqA1 GLY 1135 HA3 -0.08 0.39 1.13 -0.51 4.01 4.93 1awqA1 MET 1136 H -0.05 0.15 0.06 -0.55 8.47 8.09 1awqA1 MET 1136 HA -0.03 0.12 0.42 -0.75 4.52 4.27 1awqA1 MET 1136 HB2 -0.03 0.06 -0.01 -0.04 2.15 2.13 1awqA1 MET 1136 HB3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1awqA1 MET 1136 HG2 -0.00 0.09 -0.08 -0.04 2.63 2.59 1awqA1 MET 1136 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.52 1awqA1 MET 1136 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1awqA1 ASN 1137 H -0.02 0.01 -0.38 -0.55 8.53 7.59 1awqA1 ASN 1137 HA -0.01 0.19 0.57 -0.75 4.76 4.76 1awqA1 ASN 1137 HB2 -0.01 0.09 0.05 -0.04 2.88 2.97 1awqA1 ASN 1137 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1awqA1 ASN 1137 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 1awqA1 ASN 1137 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 1awqA1 ILE 1138 H -0.01 0.26 -0.30 -0.55 8.25 7.65 1awqA1 ILE 1138 HA 0.02 0.19 0.58 -0.75 4.18 4.21 1awqA1 ILE 1138 HB 0.00 0.16 0.07 -0.04 1.89 2.08 1awqA1 ILE 1138 HG12 -0.01 -0.12 0.04 -0.04 1.49 1.36 1awqA1 ILE 1138 HG13 0.01 -0.08 -0.05 -0.04 1.21 1.05 1awqA1 ILE 1138 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 1awqA1 ILE 1138 HD13 0.02 0.04 -0.15 -0.04 0.88 0.75 1awqA1 VAL 1139 H -0.01 0.40 -0.01 -0.55 8.24 8.08 1awqA1 VAL 1139 HA -0.04 0.06 0.21 -0.75 4.13 3.61 1awqA1 VAL 1139 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1awqA1 VAL 1139 HG13 0.02 0.01 -0.17 -0.04 0.97 0.80 1awqA1 VAL 1139 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 1awqA1 GLU 1140 H -0.01 0.18 -0.57 -0.55 8.60 7.65 1awqA1 GLU 1140 HA -0.01 0.06 0.34 -0.75 4.29 3.92 1awqA1 GLU 1140 HB2 -0.01 0.22 0.16 -0.04 2.09 2.42 1awqA1 GLU 1140 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1awqA1 GLU 1140 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 1awqA1 GLU 1140 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1awqA1 ALA 1141 H -0.00 0.23 -0.57 -0.55 8.40 7.51 1awqA1 ALA 1141 HA -0.07 0.07 0.52 -0.75 4.34 4.11 1awqA1 ALA 1141 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1awqA1 MET 1142 H 0.03 0.53 -0.13 -0.55 8.47 8.36 1awqA1 MET 1142 HA 0.48 0.07 0.42 -0.75 4.52 4.73 1awqA1 MET 1142 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.13 1awqA1 MET 1142 HB3 0.06 -0.04 -0.04 -0.04 2.03 1.97 1awqA1 MET 1142 HG2 -0.03 0.14 0.03 -0.04 2.63 2.73 1awqA1 MET 1142 HG3 -0.11 0.02 -0.24 -0.04 2.56 2.19 1awqA1 MET 1142 HE3 -0.99 -0.00 -0.14 -0.04 2.10 0.93 1awqA1 GLU 1143 H -0.03 0.17 -0.66 -0.55 8.60 7.54 1awqA1 GLU 1143 HA 0.00 0.05 0.32 -0.75 4.29 3.90 1awqA1 GLU 1143 HB2 -0.01 0.10 0.02 -0.04 2.09 2.16 1awqA1 GLU 1143 HB3 -0.03 0.21 0.06 -0.04 1.99 2.18 1awqA1 GLU 1143 HG2 -0.00 0.02 -0.24 -0.04 2.34 2.08 1awqA1 GLU 1143 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.17 1awqA1 ARG 1144 H -0.19 0.31 -0.31 -0.55 8.46 7.73 1awqA1 ARG 1144 HA -0.13 0.02 0.36 -0.75 4.34 3.84 1awqA1 ARG 1144 HB2 -0.60 0.18 0.06 -0.04 1.90 1.50 1awqA1 ARG 1144 HB3 -0.33 -0.03 0.07 -0.04 1.80 1.46 1awqA1 ARG 1144 HG2 -0.12 -0.05 0.04 -0.04 1.67 1.50 1awqA1 ARG 1144 HG3 -0.15 0.13 0.10 -0.04 1.67 1.72 1awqA1 ARG 1144 HD2 -0.17 -0.02 0.03 -0.04 3.22 3.01 1awqA1 ARG 1144 HD3 -0.10 -0.05 0.02 -0.04 3.22 3.05 1awqA1 PHE 1145 H -0.13 0.21 -0.79 -0.55 8.34 7.08 1awqA1 PHE 1145 HA 0.01 0.11 0.66 -0.75 4.62 4.65 1awqA1 PHE 1145 HB2 0.01 0.17 0.07 -0.04 3.15 3.35 1awqA1 PHE 1145 HB3 0.02 -0.13 0.15 -0.04 3.06 3.05 1awqA1 PHE 1145 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.19 1awqA1 PHE 1145 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.20 1awqA1 PHE 1145 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1awqA1 GLY 1146 H 0.03 0.21 -0.65 -0.55 8.43 7.47 1awqA1 GLY 1146 HA2 0.09 0.14 0.90 -0.51 4.01 4.62 1awqA1 GLY 1146 HA3 0.06 0.03 0.34 -0.51 4.01 3.93 1awqA1 SER 1147 H 0.06 0.64 0.37 -0.55 8.46 8.98 1awqA1 SER 1147 HA 0.04 0.10 0.47 -0.75 4.49 4.34 1awqA1 SER 1147 HB2 0.04 -0.29 0.29 -0.04 3.95 3.95 1awqA1 SER 1147 HB3 0.05 0.26 0.09 -0.04 3.93 4.28 1awqA1 ARG 1148 H 0.03 0.14 0.22 -0.55 8.46 8.30 1awqA1 ARG 1148 HA 0.04 0.17 0.60 -0.75 4.34 4.40 1awqA1 ARG 1148 HB2 0.02 0.00 0.19 -0.04 1.90 2.07 1awqA1 ARG 1148 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 1awqA1 ARG 1148 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1awqA1 ARG 1148 HG3 0.00 0.03 0.07 -0.04 1.67 1.72 1awqA1 ARG 1148 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1awqA1 ARG 1148 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 1awqA1 ASN 1149 H 0.03 0.05 0.08 -0.55 8.53 8.14 1awqA1 ASN 1149 HA 0.04 0.20 0.63 -0.75 4.76 4.87 1awqA1 ASN 1149 HB2 0.03 0.06 0.13 -0.04 2.88 3.07 1awqA1 ASN 1149 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 1awqA1 ASN 1149 HD21 0.03 0.07 0.04 -0.04 7.03 7.12 1awqA1 ASN 1149 HD22 0.02 -0.02 0.09 -0.04 7.74 7.79 1awqA1 GLY 1150 H 0.06 0.08 -0.59 -0.55 8.43 7.43 1awqA1 GLY 1150 HA2 0.07 0.18 0.06 -0.51 4.01 3.81 1awqA1 GLY 1150 HA3 0.07 0.14 0.56 -0.51 4.01 4.27 1awqA1 LYS 1151 H 0.05 -0.13 -0.23 -0.55 8.42 7.56 1awqA1 LYS 1151 HA 0.07 0.18 0.55 -0.75 4.32 4.36 1awqA1 LYS 1151 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 1awqA1 LYS 1151 HB3 0.05 -0.10 0.01 -0.04 1.79 1.71 1awqA1 LYS 1151 HG2 0.05 0.14 -0.24 -0.04 1.46 1.37 1awqA1 LYS 1151 HG3 0.05 0.02 0.02 -0.04 1.46 1.50 1awqA1 LYS 1151 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1awqA1 LYS 1151 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.53 1awqA1 LYS 1151 HE2 0.04 0.09 -0.10 -0.04 2.99 2.98 1awqA1 LYS 1151 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1awqA1 THR 1152 H 0.07 0.17 0.23 -0.55 8.28 8.21 1awqA1 THR 1152 HA 0.09 0.23 1.02 -0.75 4.39 4.98 1awqA1 THR 1152 HB 0.10 0.12 0.28 -0.04 4.32 4.78 1awqA1 THR 1152 HG23 0.10 0.08 0.05 -0.04 1.22 1.40 1awqA1 SER 1153 H 0.11 0.40 0.05 -0.55 8.46 8.47 1awqA1 SER 1153 HA 0.06 0.02 0.40 -0.75 4.49 4.22 1awqA1 SER 1153 HB2 0.09 -0.07 0.14 -0.04 3.95 4.08 1awqA1 SER 1153 HB3 0.09 0.04 0.08 -0.04 3.93 4.09 1awqA1 LYS 1154 H 0.07 0.33 -0.34 -0.55 8.42 7.92 1awqA1 LYS 1154 HA -0.04 0.10 0.53 -0.75 4.32 4.16 1awqA1 LYS 1154 HB2 -0.30 -0.00 -0.06 -0.04 1.87 1.47 1awqA1 LYS 1154 HB3 -0.29 -0.08 -0.06 -0.04 1.79 1.32 1awqA1 LYS 1154 HG2 -0.10 0.05 0.10 -0.04 1.46 1.47 1awqA1 LYS 1154 HG3 -0.03 0.03 -0.29 -0.04 1.46 1.14 1awqA1 LYS 1154 HD2 -1.04 -0.02 -0.08 -0.04 1.69 0.52 1awqA1 LYS 1154 HD3 -0.47 -0.02 -0.09 -0.04 1.68 1.05 1awqA1 LYS 1154 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.81 1awqA1 LYS 1154 HE3 -0.08 0.01 0.00 -0.04 2.99 2.87 1awqA1 LYS 1155 H -0.05 0.12 0.08 -0.55 8.42 8.02 1awqA1 LYS 1155 HA 0.02 0.21 0.71 -0.75 4.32 4.51 1awqA1 LYS 1155 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 1awqA1 LYS 1155 HB3 -0.02 -0.10 0.23 -0.04 1.79 1.87 1awqA1 LYS 1155 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.42 1awqA1 LYS 1155 HG3 0.01 -0.09 -0.15 -0.04 1.46 1.19 1awqA1 LYS 1155 HD2 0.04 0.08 -0.12 -0.04 1.69 1.65 1awqA1 LYS 1155 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1awqA1 LYS 1155 HE2 0.02 -0.01 -0.18 -0.04 2.99 2.78 1awqA1 LYS 1155 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.89 1awqA1 ILE 1156 H 0.06 0.37 0.22 -0.55 8.25 8.36 1awqA1 ILE 1156 HA 0.03 0.26 0.85 -0.75 4.18 4.57 1awqA1 ILE 1156 HB 0.12 0.07 0.21 -0.04 1.89 2.26 1awqA1 ILE 1156 HG12 0.08 -0.01 0.01 -0.04 1.49 1.52 1awqA1 ILE 1156 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.10 1awqA1 ILE 1156 HG23 0.04 -0.04 -0.16 -0.04 0.93 0.73 1awqA1 ILE 1156 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 1awqA1 THR 1157 H 0.08 0.42 0.39 -0.55 8.28 8.62 1awqA1 THR 1157 HA 0.14 0.21 0.94 -0.75 4.39 4.93 1awqA1 THR 1157 HB 0.05 -0.13 -0.06 -0.04 4.32 4.14 1awqA1 THR 1157 HG23 0.04 0.03 -0.20 -0.04 1.22 1.05 1awqA1 ILE 1158 H 0.05 0.73 0.08 -0.55 8.25 8.55 1awqA1 ILE 1158 HA 0.08 0.08 0.72 -0.75 4.18 4.30 1awqA1 ILE 1158 HB -0.11 0.18 0.24 -0.04 1.89 2.16 1awqA1 ILE 1158 HG12 -0.14 -0.07 -0.13 -0.04 1.49 1.11 1awqA1 ILE 1158 HG13 -0.11 0.06 -0.14 -0.04 1.21 0.99 1awqA1 ILE 1158 HG23 -0.28 -0.06 -0.06 -0.04 0.93 0.49 1awqA1 ILE 1158 HD13 -0.86 0.01 -0.07 -0.04 0.88 -0.08 1awqA1 ALA 1159 H 0.07 0.30 -0.01 -0.55 8.40 8.21 1awqA1 ALA 1159 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1awqA1 ALA 1159 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 1awqA1 ASP 1160 H 0.06 0.24 -0.18 -0.55 8.40 7.97 1awqA1 ASP 1160 HA 0.01 0.15 0.56 -0.75 4.63 4.59 1awqA1 ASP 1160 HB2 0.07 0.11 -0.26 -0.04 2.71 2.60 1awqA1 ASP 1160 HB3 0.15 -0.12 -0.09 -0.04 2.70 2.61 1awqA1 CYS 1161 H -0.08 0.32 0.23 -0.55 8.50 8.43 1awqA1 CYS 1161 HA -0.65 0.01 0.47 -0.75 4.58 3.65 1awqA1 CYS 1161 HB2 0.01 -0.04 0.26 -0.04 2.97 3.16 1awqA1 CYS 1161 HB3 0.04 -0.01 0.19 -0.04 2.97 3.15 1awqA1 GLY 1162 H -0.84 0.25 0.29 -0.55 8.43 7.59 1awqA1 GLY 1162 HA2 -0.14 0.05 0.17 -0.51 4.01 3.58 1awqA1 GLY 1162 HA3 -0.13 0.11 0.46 -0.51 4.01 3.95 1awqA1 GLN 1163 H 0.06 0.22 0.17 -0.55 8.47 8.37 1awqA1 GLN 1163 HA 0.14 0.17 1.15 -0.75 4.36 5.07 1awqA1 GLN 1163 HB2 0.03 -0.01 0.07 -0.04 2.15 2.21 1awqA1 GLN 1163 HB3 0.05 0.05 0.17 -0.04 2.02 2.25 1awqA1 GLN 1163 HG2 0.06 -0.13 -0.09 -0.04 2.40 2.20 1awqA1 GLN 1163 HG3 0.07 0.10 0.13 -0.04 2.39 2.64 1awqA1 GLN 1163 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 1awqA1 GLN 1163 HE22 0.03 -0.06 0.04 -0.04 7.69 7.66 1awqA1 LEU 1164 H 0.17 0.41 0.22 -0.55 8.37 8.63 1awqA1 LEU 1164 HA 0.08 0.20 0.71 -0.75 4.35 4.58 1awqA1 LEU 1164 HB2 0.06 -0.02 -0.04 -0.04 1.64 1.59 1awqA1 LEU 1164 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1awqA1 LEU 1164 HG 0.18 -0.05 -0.27 -0.04 1.64 1.46 1awqA1 LEU 1164 HD13 -0.29 -0.00 -0.14 -0.04 0.93 0.46 1awqA1 LEU 1164 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.64 1awqA1 GLU 1165 H 0.07 0.10 -0.00 -0.55 8.60 8.22 1awqA1 GLU 1165 HA 0.03 0.11 0.07 -0.75 4.29 3.74 1awqA1 GLU 1165 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1awqA1 GLU 1165 HB3 0.02 0.37 0.32 -0.04 1.99 2.65 1awqA1 GLU 1165 HG2 0.02 -0.10 -0.19 -0.04 2.34 2.03 1awqA1 GLU 1165 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33