============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 14.646 -9.604 73.589 -99.200 -91.000 TYR 7 0.840 16.814 -6.579 63.533 -99.200 -91.000 PHE 12 1.000 15.965 -1.221 61.140 -99.200 -91.000 HIS 36 0.900 10.990 -6.255 65.647 -99.200 -91.000 PHE 37 1.000 10.561 1.207 60.837 -99.200 -91.000 HIS 43 0.900 11.716 9.369 63.925 -99.200 -91.000 TYR 51 0.840 2.960 2.719 54.989 -99.200 -91.000 TYR 52 0.840 0.368 9.472 55.633 -99.200 -91.000 TRP 71 1.040 15.565 10.913 65.544 -99.200 -91.000 TRP6 71 1.020 14.940 9.414 67.202 -99.200 -91.000 PHE 80 1.000 21.102 -0.231 62.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gklD1 LYS 1004 HA -0.18 -0.09 0.23 -0.75 4.32 3.52 3gklD1 LYS 1004 HB2 -0.23 -0.02 0.04 -0.04 1.87 1.61 3gklD1 LYS 1004 HB3 -0.37 0.01 -0.06 -0.04 1.79 1.33 3gklD1 LYS 1004 HG2 -0.06 0.00 0.05 -0.04 1.46 1.41 3gklD1 LYS 1004 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.33 3gklD1 LYS 1004 HD2 -0.15 0.01 -0.01 -0.04 1.69 1.51 3gklD1 LYS 1004 HD3 -0.18 -0.01 0.00 -0.04 1.68 1.46 3gklD1 LYS 1004 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 3gklD1 LYS 1004 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 3gklD1 HIS 1005 H 0.04 0.06 0.11 -0.55 8.41 8.07 3gklD1 HIS 1005 HA 0.08 0.23 0.44 -0.75 4.63 4.62 3gklD1 HIS 1005 HB2 0.02 -0.02 0.01 -0.04 3.26 3.22 3gklD1 HIS 1005 HB3 0.03 0.02 0.10 -0.04 3.20 3.30 3gklD1 HIS 1005 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 3gklD1 HIS 1005 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 3gklD1 SER 1006 H 0.08 0.23 -0.00 -0.55 8.46 8.23 3gklD1 SER 1006 HA 0.04 0.26 0.65 -0.75 4.49 4.69 3gklD1 SER 1006 HB2 0.04 0.19 0.04 -0.04 3.95 4.18 3gklD1 SER 1006 HB3 0.06 -0.08 -0.27 -0.04 3.93 3.61 3gklD1 ILE 1007 H -0.04 0.30 0.17 -0.55 8.25 8.14 3gklD1 ILE 1007 HA 0.08 0.08 0.29 -0.75 4.18 3.87 3gklD1 ILE 1007 HB -0.23 0.08 0.02 -0.04 1.89 1.72 3gklD1 ILE 1007 HG12 -0.32 -0.15 -0.08 -0.04 1.49 0.90 3gklD1 ILE 1007 HG13 -0.14 -0.00 0.17 -0.04 1.21 1.20 3gklD1 ILE 1007 HG23 -0.64 -0.01 -0.20 -0.04 0.93 0.03 3gklD1 ILE 1007 HD13 -0.26 0.11 -0.01 -0.04 0.88 0.68 3gklD1 SER 1008 H -0.02 0.06 -0.22 -0.55 8.46 7.74 3gklD1 SER 1008 HA 0.05 0.11 0.52 -0.75 4.49 4.42 3gklD1 SER 1008 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 3gklD1 SER 1008 HB3 -0.01 0.16 0.03 -0.04 3.93 4.07 3gklD1 ASP 1009 H 0.05 0.38 -0.68 -0.55 8.40 7.60 3gklD1 ASP 1009 HA 0.00 0.13 0.75 -0.75 4.63 4.76 3gklD1 ASP 1009 HB2 -0.10 0.23 0.06 -0.04 2.71 2.86 3gklD1 ASP 1009 HB3 -0.13 -0.00 0.13 -0.04 2.70 2.65 3gklD1 TYR 1010 H 0.21 0.41 -0.04 -0.55 8.29 8.33 3gklD1 TYR 1010 HA 0.12 0.12 0.74 -0.75 4.56 4.78 3gklD1 TYR 1010 HB2 0.16 0.47 0.26 -0.04 3.06 3.90 3gklD1 TYR 1010 HB3 0.29 -0.07 -0.08 -0.04 2.98 3.08 3gklD1 TYR 1010 HD2 0.13 -0.06 -0.05 -0.04 7.15 7.13 3gklD1 TYR 1010 HE2 0.18 0.01 -0.11 -0.04 6.85 6.89 3gklD1 THR 1011 H 0.19 0.14 0.18 -0.55 8.28 8.24 3gklD1 THR 1011 HA 0.12 0.36 0.95 -0.75 4.39 5.07 3gklD1 THR 1011 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 3gklD1 THR 1011 HG23 0.06 0.11 0.04 -0.04 1.22 1.39 3gklD1 GLU 1012 H -0.20 0.29 0.15 -0.55 8.60 8.29 3gklD1 GLU 1012 HA -1.47 0.13 0.42 -0.75 4.29 2.61 3gklD1 GLU 1012 HB2 -0.38 0.06 0.15 -0.04 2.09 1.88 3gklD1 GLU 1012 HB3 -0.21 -0.03 0.07 -0.04 1.99 1.78 3gklD1 GLU 1012 HG2 -0.20 -0.03 -0.09 -0.04 2.34 1.98 3gklD1 GLU 1012 HG3 -0.62 0.04 0.03 -0.04 2.34 1.74 3gklD1 ALA 1013 H -0.09 0.12 -0.24 -0.55 8.40 7.65 3gklD1 ALA 1013 HA -0.06 0.10 0.27 -0.75 4.34 3.90 3gklD1 ALA 1013 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3gklD1 GLU 1014 H 0.05 0.16 -0.36 -0.55 8.60 7.91 3gklD1 GLU 1014 HA 0.09 0.09 0.56 -0.75 4.29 4.28 3gklD1 GLU 1014 HB2 0.28 0.04 0.22 -0.04 2.09 2.59 3gklD1 GLU 1014 HB3 0.49 0.07 -0.03 -0.04 1.99 2.49 3gklD1 GLU 1014 HG2 0.15 0.05 0.06 -0.04 2.34 2.56 3gklD1 GLU 1014 HG3 0.10 -0.06 0.05 -0.04 2.34 2.39 3gklD1 PHE 1015 H 0.10 0.65 -0.07 -0.55 8.34 8.46 3gklD1 PHE 1015 HA -0.35 0.04 0.27 -0.75 4.62 3.82 3gklD1 PHE 1015 HB2 0.02 0.05 0.02 -0.04 3.15 3.20 3gklD1 PHE 1015 HB3 -0.22 0.08 0.08 -0.04 3.06 2.96 3gklD1 PHE 1015 HD2 -0.22 -0.01 -0.04 -0.04 7.28 6.97 3gklD1 PHE 1015 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 3gklD1 PHE 1015 HZ -0.31 0.04 -0.04 -0.04 7.32 6.98 3gklD1 LEU 1016 H -0.02 0.19 -0.77 -0.55 8.37 7.22 3gklD1 LEU 1016 HA -0.09 -0.01 0.12 -0.75 4.35 3.61 3gklD1 LEU 1016 HB2 -0.06 0.23 0.08 -0.04 1.64 1.85 3gklD1 LEU 1016 HB3 -0.04 0.13 0.06 -0.04 1.64 1.74 3gklD1 LEU 1016 HG -0.04 -0.02 -0.06 -0.04 1.64 1.48 3gklD1 LEU 1016 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 3gklD1 LEU 1016 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3gklD1 GLN 1017 H -0.03 0.33 -0.31 -0.55 8.47 7.91 3gklD1 GLN 1017 HA -0.05 0.01 0.48 -0.75 4.36 4.05 3gklD1 GLN 1017 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 3gklD1 GLN 1017 HB3 0.01 0.12 0.18 -0.04 2.02 2.29 3gklD1 GLN 1017 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 3gklD1 GLN 1017 HG3 -0.01 0.00 -0.21 -0.04 2.39 2.13 3gklD1 GLN 1017 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 3gklD1 GLN 1017 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 3gklD1 LEU 1018 H -0.08 0.42 -0.13 -0.55 8.37 8.03 3gklD1 LEU 1018 HA -0.05 -0.00 0.53 -0.75 4.35 4.07 3gklD1 LEU 1018 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 3gklD1 LEU 1018 HB3 -0.29 0.13 0.16 -0.04 1.64 1.60 3gklD1 LEU 1018 HG -0.15 0.01 -0.33 -0.04 1.64 1.12 3gklD1 LEU 1018 HD13 0.08 -0.01 0.00 -0.04 0.93 0.96 3gklD1 LEU 1018 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 3gklD1 VAL 1019 H -0.30 0.53 -0.22 -0.55 8.24 7.70 3gklD1 VAL 1019 HA -0.26 0.03 0.25 -0.75 4.13 3.40 3gklD1 VAL 1019 HB -0.19 0.07 0.16 -0.04 2.12 2.12 3gklD1 VAL 1019 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.66 3gklD1 VAL 1019 HG23 -0.36 0.04 -0.00 -0.04 0.95 0.58 3gklD1 ALA 1020 H -0.12 0.54 0.01 -0.55 8.40 8.29 3gklD1 ALA 1020 HA -0.10 0.01 0.54 -0.75 4.34 4.04 3gklD1 ALA 1020 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 3gklD1 THR 1021 H -0.09 0.44 -0.70 -0.55 8.28 7.38 3gklD1 THR 1021 HA -0.04 0.06 0.47 -0.75 4.39 4.13 3gklD1 THR 1021 HB -0.04 0.17 0.21 -0.04 4.32 4.62 3gklD1 THR 1021 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.94 3gklD1 ILE 1022 H -0.10 0.50 0.14 -0.55 8.25 8.24 3gklD1 ILE 1022 HA -0.06 -0.02 0.61 -0.75 4.18 3.96 3gklD1 ILE 1022 HB -0.24 0.15 0.12 -0.04 1.89 1.88 3gklD1 ILE 1022 HG12 -0.05 -0.09 -0.01 -0.04 1.49 1.29 3gklD1 ILE 1022 HG13 -0.09 0.19 0.11 -0.04 1.21 1.38 3gklD1 ILE 1022 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.64 3gklD1 ILE 1022 HD13 -0.17 -0.02 -0.14 -0.04 0.88 0.52 3gklD1 CYS 1023 H -0.11 0.22 -0.70 -0.55 8.50 7.36 3gklD1 CYS 1023 HA -0.13 0.08 0.10 -0.75 4.58 3.88 3gklD1 CYS 1023 HB2 -0.11 0.01 0.08 -0.04 2.97 2.90 3gklD1 CYS 1023 HB3 -0.11 -0.06 0.12 -0.04 2.97 2.88 3gklD1 ASP 1024 H -0.05 0.40 -0.51 -0.55 8.40 7.69 3gklD1 ASP 1024 HA -0.03 0.05 0.92 -0.75 4.63 4.83 3gklD1 ASP 1024 HB2 -0.03 0.06 0.08 -0.04 2.71 2.77 3gklD1 ASP 1024 HB3 -0.03 0.11 0.25 -0.04 2.70 2.99 3gklD1 ALA 1025 H -0.01 0.19 0.14 -0.55 8.40 8.18 3gklD1 ALA 1025 HA 0.00 0.18 0.31 -0.75 4.34 4.08 3gklD1 ALA 1025 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 3gklD1 ASP 1026 H -0.01 0.06 -0.09 -0.55 8.40 7.81 3gklD1 ASP 1026 HA -0.01 0.08 0.57 -0.75 4.63 4.52 3gklD1 ASP 1026 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 3gklD1 ASP 1026 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.66 3gklD1 ALA 1027 H -0.01 0.39 -0.84 -0.55 8.40 7.39 3gklD1 ALA 1027 HA -0.01 0.27 0.33 -0.75 4.34 4.17 3gklD1 ALA 1027 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.27 3gklD1 THR 1028 H -0.00 0.33 -0.34 -0.55 8.28 7.71 3gklD1 THR 1028 HA -0.00 -0.02 0.39 -0.75 4.39 4.00 3gklD1 THR 1028 HB -0.00 0.03 -0.29 -0.04 4.32 4.02 3gklD1 THR 1028 HG23 -0.01 0.00 0.08 -0.04 1.22 1.26 3gklD1 SER 1029 H -0.00 0.07 0.19 -0.55 8.46 8.18 3gklD1 SER 1029 HA -0.00 0.20 0.69 -0.75 4.49 4.63 3gklD1 SER 1029 HB2 -0.00 -0.00 0.23 -0.04 3.95 4.14 3gklD1 SER 1029 HB3 -0.00 0.11 0.20 -0.04 3.93 4.20 3gklD1 GLU 1030 H -0.00 0.16 0.18 -0.55 8.60 8.39 3gklD1 GLU 1030 HA -0.00 0.21 0.21 -0.75 4.29 3.96 3gklD1 GLU 1030 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 3gklD1 GLU 1030 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3gklD1 GLU 1030 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3gklD1 GLU 1030 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 3gklD1 GLU 1031 H 0.00 0.01 -0.13 -0.55 8.60 7.94 3gklD1 GLU 1031 HA 0.01 0.24 0.81 -0.75 4.29 4.60 3gklD1 GLU 1031 HB2 0.01 0.08 0.02 -0.04 2.09 2.15 3gklD1 GLU 1031 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3gklD1 GLU 1031 HG2 0.00 -0.42 0.11 -0.04 2.34 2.00 3gklD1 GLU 1031 HG3 0.00 0.09 -0.07 -0.04 2.34 2.33 3gklD1 GLU 1032 H 0.01 0.06 -0.04 -0.55 8.60 8.09 3gklD1 GLU 1032 HA 0.01 0.07 0.56 -0.75 4.29 4.18 3gklD1 GLU 1032 HB2 0.01 0.10 0.05 -0.04 2.09 2.20 3gklD1 GLU 1032 HB3 0.01 0.11 -0.02 -0.04 1.99 2.04 3gklD1 GLU 1032 HG2 0.00 0.07 0.07 -0.04 2.34 2.44 3gklD1 GLU 1032 HG3 0.00 -0.11 0.09 -0.04 2.34 2.28 3gklD1 LEU 1033 H 0.01 0.49 -0.21 -0.55 8.37 8.12 3gklD1 LEU 1033 HA 0.02 0.04 0.29 -0.75 4.35 3.94 3gklD1 LEU 1033 HB2 0.01 0.11 0.03 -0.04 1.64 1.75 3gklD1 LEU 1033 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 3gklD1 LEU 1033 HG 0.03 -0.02 -0.21 -0.04 1.64 1.39 3gklD1 LEU 1033 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3gklD1 LEU 1033 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 3gklD1 ASP 1034 H 0.01 0.17 -0.68 -0.55 8.40 7.35 3gklD1 ASP 1034 HA 0.03 -0.00 0.34 -0.75 4.63 4.24 3gklD1 ASP 1034 HB2 0.01 0.20 0.27 -0.04 2.71 3.15 3gklD1 ASP 1034 HB3 0.02 0.04 0.16 -0.04 2.70 2.87 3gklD1 LYS 1035 H 0.03 0.50 0.01 -0.55 8.42 8.41 3gklD1 LYS 1035 HA 0.05 0.11 0.99 -0.75 4.32 4.72 3gklD1 LYS 1035 HB2 0.02 -0.02 0.01 -0.04 1.87 1.83 3gklD1 LYS 1035 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 3gklD1 LYS 1035 HG2 0.02 0.26 0.15 -0.04 1.46 1.84 3gklD1 LYS 1035 HG3 0.02 0.03 0.22 -0.04 1.46 1.68 3gklD1 LYS 1035 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.49 3gklD1 LYS 1035 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3gklD1 LYS 1035 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3gklD1 LYS 1035 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 3gklD1 LEU 1036 H 0.05 0.72 0.07 -0.55 8.37 8.66 3gklD1 LEU 1036 HA 0.14 0.02 0.61 -0.75 4.35 4.36 3gklD1 LEU 1036 HB2 0.04 0.09 0.09 -0.04 1.64 1.82 3gklD1 LEU 1036 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 3gklD1 LEU 1036 HG 0.03 0.04 -0.07 -0.04 1.64 1.60 3gklD1 LEU 1036 HD13 0.01 0.00 -0.11 -0.04 0.93 0.80 3gklD1 LEU 1036 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 3gklD1 ILE 1037 H 0.07 0.74 -0.23 -0.55 8.25 8.28 3gklD1 ILE 1037 HA 0.09 0.01 0.19 -0.75 4.18 3.71 3gklD1 ILE 1037 HB 0.07 0.11 0.01 -0.04 1.89 2.04 3gklD1 ILE 1037 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.40 3gklD1 ILE 1037 HG13 0.05 0.21 -0.12 -0.04 1.21 1.31 3gklD1 ILE 1037 HG23 0.09 -0.03 0.01 -0.04 0.93 0.96 3gklD1 ILE 1037 HD13 0.12 -0.02 -0.04 -0.04 0.88 0.89 3gklD1 THR 1038 H 0.11 0.26 -0.50 -0.55 8.28 7.61 3gklD1 THR 1038 HA 0.11 0.04 0.53 -0.75 4.39 4.31 3gklD1 THR 1038 HB 0.09 0.08 0.27 -0.04 4.32 4.71 3gklD1 THR 1038 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.18 3gklD1 HIS 1039 H 0.22 0.73 0.07 -0.55 8.41 8.89 3gklD1 HIS 1039 HA 0.09 -0.01 0.39 -0.75 4.63 4.35 3gklD1 HIS 1039 HB2 0.09 0.07 0.19 -0.04 3.26 3.57 3gklD1 HIS 1039 HB3 0.13 0.09 0.14 -0.04 3.20 3.52 3gklD1 HIS 1039 HD2 0.17 -0.04 -0.03 -0.04 6.97 7.03 3gklD1 HIS 1039 HE1 0.12 0.29 -0.00 -0.04 7.75 8.11 3gklD1 PHE 1040 H 0.29 0.33 -0.71 -0.55 8.34 7.69 3gklD1 PHE 1040 HA 0.02 -0.01 0.07 -0.75 4.62 3.95 3gklD1 PHE 1040 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 3gklD1 PHE 1040 HB3 0.02 0.08 0.07 -0.04 3.06 3.19 3gklD1 PHE 1040 HD2 -0.09 0.01 -0.23 -0.04 7.28 6.94 3gklD1 PHE 1040 HE2 -0.06 0.03 -0.13 -0.04 7.38 7.18 3gklD1 PHE 1040 HZ -0.02 0.02 -0.13 -0.04 7.32 7.14 3gklD1 GLY 1041 H 0.23 0.43 -0.02 -0.55 8.43 8.53 3gklD1 GLY 1041 HA2 -0.02 -0.01 0.67 -0.51 4.01 4.14 3gklD1 GLY 1041 HA3 0.08 0.03 0.33 -0.51 4.01 3.94 3gklD1 GLU 1042 H 0.03 0.48 -0.36 -0.55 8.60 8.20 3gklD1 GLU 1042 HA 0.01 0.04 0.50 -0.75 4.29 4.09 3gklD1 GLU 1042 HB2 0.05 0.14 0.15 -0.04 2.09 2.39 3gklD1 GLU 1042 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 3gklD1 GLU 1042 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.30 3gklD1 GLU 1042 HG3 0.07 0.05 -0.04 -0.04 2.34 2.38 3gklD1 MET 1043 H -0.15 0.65 0.11 -0.55 8.47 8.53 3gklD1 MET 1043 HA -0.09 -0.02 0.51 -0.75 4.52 4.17 3gklD1 MET 1043 HB2 -0.14 0.03 0.10 -0.04 2.15 2.10 3gklD1 MET 1043 HB3 -0.19 -0.09 -0.05 -0.04 2.03 1.66 3gklD1 MET 1043 HG2 -0.58 0.17 -0.00 -0.04 2.63 2.17 3gklD1 MET 1043 HG3 -0.10 -0.06 -0.09 -0.04 2.56 2.27 3gklD1 MET 1043 HE3 -0.03 0.07 -0.27 -0.04 2.10 1.82 3gklD1 THR 1044 H -0.28 0.52 -0.18 -0.55 8.28 7.79 3gklD1 THR 1044 HA -0.17 0.05 0.27 -0.75 4.39 3.78 3gklD1 THR 1044 HB -0.14 -0.05 0.11 -0.04 4.32 4.20 3gklD1 THR 1044 HG23 -0.68 0.07 0.06 -0.04 1.22 0.63 3gklD1 GLU 1045 H -0.06 0.34 -0.47 -0.55 8.60 7.87 3gklD1 GLU 1045 HA 0.01 0.08 0.31 -0.75 4.29 3.94 3gklD1 GLU 1045 HB2 0.18 0.02 0.22 -0.04 2.09 2.47 3gklD1 GLU 1045 HB3 0.07 -0.09 0.19 -0.04 1.99 2.12 3gklD1 GLU 1045 HG2 0.01 0.19 -0.03 -0.04 2.34 2.47 3gklD1 GLU 1045 HG3 0.02 0.13 -0.44 -0.04 2.34 2.01 3gklD1 HIS 1046 H -0.09 -0.08 -0.74 -0.55 8.41 6.95 3gklD1 HIS 1046 HA -0.98 0.22 0.83 -0.75 4.63 3.94 3gklD1 HIS 1046 HB2 -0.50 0.10 0.07 -0.04 3.26 2.89 3gklD1 HIS 1046 HB3 -0.30 -0.09 0.04 -0.04 3.20 2.81 3gklD1 HIS 1046 HD2 -0.74 0.09 0.02 -0.04 6.97 6.30 3gklD1 HIS 1046 HE1 -0.32 0.02 -0.00 -0.04 7.75 7.40 3gklD1 PRO 1047 HA -0.02 0.12 0.46 -0.51 4.44 4.48 3gklD1 PRO 1047 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.18 3gklD1 PRO 1047 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 3gklD1 PRO 1047 HG2 -0.28 0.02 0.07 -0.04 2.03 1.79 3gklD1 PRO 1047 HG3 -0.16 0.09 0.12 -0.04 2.03 2.05 3gklD1 PRO 1047 HD2 -2.01 -0.02 0.13 -0.04 3.68 1.73 3gklD1 PRO 1047 HD3 -1.83 0.26 0.30 -0.04 3.65 2.34 3gklD1 SER 1048 H 0.70 0.13 -0.21 -0.55 8.46 8.54 3gklD1 SER 1048 HA 0.02 0.10 0.38 -0.75 4.49 4.23 3gklD1 SER 1048 HB2 -0.43 0.03 -0.01 -0.04 3.95 3.50 3gklD1 SER 1048 HB3 -0.14 -0.12 -0.14 -0.04 3.93 3.49 3gklD1 GLY 1049 H 0.02 0.30 -0.53 -0.55 8.43 7.67 3gklD1 GLY 1049 HA2 0.07 0.12 0.28 -0.51 4.01 3.97 3gklD1 GLY 1049 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 3gklD1 SER 1050 H 0.08 0.19 0.23 -0.55 8.46 8.42 3gklD1 SER 1050 HA 0.06 0.14 0.40 -0.75 4.49 4.33 3gklD1 SER 1050 HB2 0.23 0.01 0.10 -0.04 3.95 4.24 3gklD1 SER 1050 HB3 0.12 0.07 0.06 -0.04 3.93 4.14 3gklD1 ASP 1051 H 0.07 0.33 -0.04 -0.55 8.40 8.21 3gklD1 ASP 1051 HA 0.26 -0.05 0.74 -0.75 4.63 4.82 3gklD1 ASP 1051 HB2 0.02 0.16 0.05 -0.04 2.71 2.90 3gklD1 ASP 1051 HB3 0.09 0.10 0.05 -0.04 2.70 2.90 3gklD1 LEU 1052 H -0.04 0.27 -0.51 -0.55 8.37 7.55 3gklD1 LEU 1052 HA -0.07 0.06 0.42 -0.75 4.35 4.00 3gklD1 LEU 1052 HB2 -0.03 0.11 -0.08 -0.04 1.64 1.60 3gklD1 LEU 1052 HB3 -0.08 0.01 -0.12 -0.04 1.64 1.42 3gklD1 LEU 1052 HG -0.33 -0.09 -0.14 -0.04 1.64 1.04 3gklD1 LEU 1052 HD13 -0.58 0.02 -0.08 -0.04 0.93 0.25 3gklD1 LEU 1052 HD23 -0.26 0.00 -0.07 -0.04 0.89 0.52 3gklD1 ILE 1053 H -0.11 0.14 -0.54 -0.55 8.25 7.18 3gklD1 ILE 1053 HA -0.30 0.17 0.76 -0.75 4.18 4.05 3gklD1 ILE 1053 HB -0.51 0.05 0.09 -0.04 1.89 1.48 3gklD1 ILE 1053 HG12 -0.53 -0.00 -0.08 -0.04 1.49 0.84 3gklD1 ILE 1053 HG13 -0.39 -0.01 -0.21 -0.04 1.21 0.55 3gklD1 ILE 1053 HG23 -0.99 -0.00 -0.15 -0.04 0.93 -0.26 3gklD1 ILE 1053 HD13 -0.80 -0.02 -0.06 -0.04 0.88 -0.04 3gklD1 TYR 1054 H 0.06 0.27 0.09 -0.55 8.29 8.16 3gklD1 TYR 1054 HA -0.15 0.23 0.98 -0.75 4.56 4.87 3gklD1 TYR 1054 HB2 0.04 -0.03 0.01 -0.04 3.06 3.03 3gklD1 TYR 1054 HB3 -0.24 -0.03 0.10 -0.04 2.98 2.77 3gklD1 TYR 1054 HD2 -0.04 0.06 -0.02 -0.04 7.15 7.11 3gklD1 TYR 1054 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 3gklD1 TYR 1055 H 0.18 0.41 0.02 -0.55 8.29 8.35 3gklD1 TYR 1055 HA 0.02 0.23 0.99 -0.75 4.56 5.05 3gklD1 TYR 1055 HB2 0.02 -0.10 0.17 -0.04 3.06 3.10 3gklD1 TYR 1055 HB3 0.01 -0.02 0.10 -0.04 2.98 3.03 3gklD1 TYR 1055 HD2 0.05 -0.06 -0.09 -0.04 7.15 7.01 3gklD1 TYR 1055 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.73 3gklD1 PRO 1056 HA -0.00 0.04 0.31 -0.51 4.44 4.28 3gklD1 PRO 1056 HB2 -0.03 -0.01 -0.13 -0.04 2.28 2.08 3gklD1 PRO 1056 HB3 -0.05 0.18 -0.10 -0.04 2.02 2.01 3gklD1 PRO 1056 HG2 -0.04 -0.04 -0.09 -0.04 2.03 1.83 3gklD1 PRO 1056 HG3 -0.07 0.09 -0.12 -0.04 2.03 1.89 3gklD1 PRO 1056 HD2 -0.02 0.02 0.00 -0.04 3.68 3.64 3gklD1 PRO 1056 HD3 -0.08 0.28 -0.42 -0.04 3.65 3.39 3gklD1 GLU 1057 H 0.01 0.07 0.07 -0.55 8.60 8.20 3gklD1 GLU 1057 HA 0.03 0.18 0.40 -0.75 4.29 4.14 3gklD1 GLU 1057 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 3gklD1 GLU 1057 HB3 0.02 0.08 -0.14 -0.04 1.99 1.92 3gklD1 GLU 1057 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 3gklD1 GLU 1057 HG3 0.03 0.08 -0.08 -0.04 2.34 2.32 3gklD1 GLU 1058 H 0.02 0.11 0.10 -0.55 8.60 8.28 3gklD1 GLU 1058 HA 0.01 0.02 0.30 -0.75 4.29 3.86 3gklD1 GLU 1058 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3gklD1 GLU 1058 HB3 0.01 -0.02 0.19 -0.04 1.99 2.14 3gklD1 GLU 1058 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 3gklD1 GLU 1058 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 3gklD1 GLY 1059 H 0.00 0.15 0.30 -0.55 8.43 8.33 3gklD1 GLY 1059 HA2 0.00 -0.05 0.25 -0.51 4.01 3.70 3gklD1 GLY 1059 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 3gklD1 ASP 1060 H 0.00 0.45 0.06 -0.55 8.40 8.37 3gklD1 ASP 1060 HA 0.01 0.11 0.72 -0.75 4.63 4.72 3gklD1 ASP 1060 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 3gklD1 ASP 1060 HB3 -0.00 0.08 -0.11 -0.04 2.70 2.62 3gklD1 ASP 1061 H 0.01 0.17 0.13 -0.55 8.40 8.16 3gklD1 ASP 1061 HA -0.01 0.07 0.66 -0.75 4.63 4.59 3gklD1 ASP 1061 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 3gklD1 ASP 1061 HB3 0.01 0.06 0.22 -0.04 2.70 2.95 3gklD1 ASP 1062 H -0.03 0.13 0.13 -0.55 8.40 8.08 3gklD1 ASP 1062 HA -0.05 0.27 0.65 -0.75 4.63 4.74 3gklD1 ASP 1062 HB2 -0.09 0.11 0.13 -0.04 2.71 2.82 3gklD1 ASP 1062 HB3 -0.06 0.04 -0.12 -0.04 2.70 2.52 3gklD1 SER 1063 H -0.03 -0.04 -0.18 -0.55 8.46 7.66 3gklD1 SER 1063 HA -0.06 0.23 0.72 -0.75 4.49 4.63 3gklD1 SER 1063 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 3gklD1 SER 1063 HB3 -0.03 0.06 0.10 -0.04 3.93 4.02 3gklD1 PRO 1064 HA -0.08 0.14 0.31 -0.51 4.44 4.30 3gklD1 PRO 1064 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.24 3gklD1 PRO 1064 HB3 -0.09 0.03 -0.02 -0.04 2.02 1.90 3gklD1 PRO 1064 HG2 -0.06 0.06 0.11 -0.04 2.03 2.11 3gklD1 PRO 1064 HG3 -0.09 0.15 0.05 -0.04 2.03 2.11 3gklD1 PRO 1064 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 3gklD1 PRO 1064 HD3 -0.06 0.24 0.25 -0.04 3.65 4.04 3gklD1 SER 1065 H -0.02 0.15 -0.14 -0.55 8.46 7.89 3gklD1 SER 1065 HA 0.01 0.07 0.53 -0.75 4.49 4.34 3gklD1 SER 1065 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.89 3gklD1 SER 1065 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 3gklD1 GLY 1066 H -0.01 0.06 -0.44 -0.55 8.43 7.50 3gklD1 GLY 1066 HA2 0.02 -0.00 0.55 -0.51 4.01 4.06 3gklD1 GLY 1066 HA3 -0.00 0.10 0.19 -0.51 4.01 3.79 3gklD1 ILE 1067 H 0.00 0.25 -0.57 -0.55 8.25 7.38 3gklD1 ILE 1067 HA 0.02 0.11 0.11 -0.75 4.18 3.66 3gklD1 ILE 1067 HB -0.03 0.02 0.12 -0.04 1.89 1.96 3gklD1 ILE 1067 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.31 3gklD1 ILE 1067 HG13 -0.06 0.03 -0.21 -0.04 1.21 0.93 3gklD1 ILE 1067 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 3gklD1 ILE 1067 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.50 3gklD1 VAL 1068 H 0.06 0.53 0.16 -0.55 8.24 8.45 3gklD1 VAL 1068 HA 0.30 0.01 0.50 -0.75 4.13 4.19 3gklD1 VAL 1068 HB 0.08 -0.03 0.16 -0.04 2.12 2.29 3gklD1 VAL 1068 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.95 3gklD1 VAL 1068 HG23 0.14 0.01 0.00 -0.04 0.95 1.06 3gklD1 ASN 1069 H 0.09 0.38 -0.14 -0.55 8.53 8.31 3gklD1 ASN 1069 HA 0.12 -0.02 0.62 -0.75 4.76 4.72 3gklD1 ASN 1069 HB2 0.06 0.05 0.15 -0.04 2.88 3.09 3gklD1 ASN 1069 HB3 0.06 0.11 0.06 -0.04 2.79 2.98 3gklD1 ASN 1069 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 3gklD1 ASN 1069 HD22 0.07 -0.06 0.06 -0.04 7.74 7.76 3gklD1 THR 1070 H 0.09 0.46 -0.17 -0.55 8.28 8.12 3gklD1 THR 1070 HA 0.12 -0.01 0.19 -0.75 4.39 3.93 3gklD1 THR 1070 HB 0.07 -0.08 -0.00 -0.04 4.32 4.26 3gklD1 THR 1070 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 3gklD1 VAL 1071 H 0.16 0.37 -0.46 -0.55 8.24 7.76 3gklD1 VAL 1071 HA 0.22 -0.04 0.43 -0.75 4.13 3.99 3gklD1 VAL 1071 HB 0.24 0.21 0.19 -0.04 2.12 2.72 3gklD1 VAL 1071 HG13 0.04 -0.02 0.08 -0.04 0.97 1.03 3gklD1 VAL 1071 HG23 0.16 -0.01 -0.03 -0.04 0.95 1.04 3gklD1 LYS 1072 H 0.21 0.35 0.17 -0.55 8.42 8.59 3gklD1 LYS 1072 HB2 0.25 -0.07 -0.02 -0.04 1.87 1.99 3gklD1 LYS 1072 HB3 0.14 0.30 0.20 -0.04 1.79 2.39 3gklD1 GLN 1073 HA 0.06 -0.14 0.32 -0.75 4.36 3.85 3gklD1 GLN 1073 HB2 0.13 0.06 -0.04 -0.04 2.15 2.25 3gklD1 GLN 1073 HB3 0.08 -0.07 -0.01 -0.04 2.02 1.98 3gklD1 GLN 1073 HG2 0.09 0.09 0.10 -0.04 2.40 2.63 3gklD1 GLN 1073 HG3 0.07 -0.05 -0.03 -0.04 2.39 2.34 3gklD1 GLN 1073 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 3gklD1 GLN 1073 HE22 0.06 0.00 0.06 -0.04 7.69 7.77 3gklD1 TRP 1074 H 0.31 0.53 -1.37 -0.55 7.97 6.89 3gklD1 TRP 1074 HA 0.01 -0.03 0.26 -0.75 4.62 4.11 3gklD1 TRP 1074 HB2 0.12 0.14 0.19 -0.04 3.23 3.64 3gklD1 TRP 1074 HB3 0.07 0.07 0.33 -0.04 3.23 3.65 3gklD1 TRP 1074 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.17 3gklD1 TRP 1074 HE1 -0.17 -0.05 0.01 -0.04 10.20 9.95 3gklD1 TRP 1074 HE3 -0.05 0.00 0.04 -0.04 7.59 7.55 3gklD1 TRP 1074 HZ2 -0.21 -0.05 0.06 -0.04 7.44 7.20 3gklD1 TRP 1074 HZ3 -0.10 0.16 -0.08 -0.04 7.13 7.08 3gklD1 TRP 1074 HH2 -0.13 0.10 0.07 -0.04 7.19 7.19 3gklD1 ARG 1075 H 0.36 0.54 0.23 -0.55 8.46 9.03 3gklD1 ARG 1075 HA -0.49 0.02 0.55 -0.75 4.34 3.67 3gklD1 ARG 1075 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 3gklD1 ARG 1075 HB3 -0.12 0.04 -0.21 -0.04 1.80 1.48 3gklD1 ARG 1075 HG2 0.01 -0.04 0.06 -0.04 1.67 1.65 3gklD1 ARG 1075 HG3 0.43 0.02 0.14 -0.04 1.67 2.22 3gklD1 ARG 1075 HD2 -0.00 0.01 0.08 -0.04 3.22 3.26 3gklD1 ARG 1075 HD3 -0.14 -0.07 0.00 -0.04 3.22 2.98 3gklD1 ALA 1076 H -0.06 0.21 -0.49 -0.55 8.40 7.52 3gklD1 ALA 1076 HA -0.11 0.08 -0.04 -0.75 4.34 3.52 3gklD1 ALA 1076 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 3gklD1 ALA 1077 H -0.19 0.48 -0.54 -0.55 8.40 7.59 3gklD1 ALA 1077 HA -0.11 0.05 0.84 -0.75 4.34 4.37 3gklD1 ALA 1077 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 3gklD1 ASN 1078 H -0.34 0.89 -0.09 -0.55 8.53 8.45 3gklD1 ASN 1078 HA -0.25 0.14 0.95 -0.75 4.76 4.85 3gklD1 ASN 1078 HB2 -0.77 0.08 0.26 -0.04 2.88 2.40 3gklD1 ASN 1078 HB3 -0.43 -0.10 0.29 -0.04 2.79 2.51 3gklD1 ASN 1078 HD21 -0.80 -0.11 -0.07 -0.04 7.03 6.01 3gklD1 ASN 1078 HD22 -1.10 0.62 0.05 -0.04 7.74 7.28 3gklD1 GLY 1079 H -0.16 0.21 -0.32 -0.55 8.43 7.62 3gklD1 GLY 1079 HA2 -0.10 -0.01 0.32 -0.51 4.01 3.71 3gklD1 GLY 1079 HA3 -0.11 -0.01 0.22 -0.51 4.01 3.60 3gklD1 LYS 1080 H -0.20 0.30 -0.71 -0.55 8.42 7.25 3gklD1 LYS 1080 HA -0.10 -0.05 0.21 -0.75 4.32 3.62 3gklD1 LYS 1080 HB2 -0.14 -0.03 -0.06 -0.04 1.87 1.60 3gklD1 LYS 1080 HB3 -0.09 -0.06 0.14 -0.04 1.79 1.74 3gklD1 LYS 1080 HG2 -0.21 0.35 0.21 -0.04 1.46 1.76 3gklD1 LYS 1080 HG3 -0.35 -0.03 0.12 -0.04 1.46 1.16 3gklD1 LYS 1080 HD2 -0.04 0.04 0.08 -0.04 1.69 1.73 3gklD1 LYS 1080 HD3 -0.07 -0.08 0.10 -0.04 1.68 1.58 3gklD1 LYS 1080 HE2 -0.26 0.13 0.16 -0.04 2.99 2.98 3gklD1 LYS 1080 HE3 -0.13 0.00 0.09 -0.04 2.99 2.90 3gklD1 SER 1081 H -0.08 0.03 0.16 -0.55 8.46 8.02 3gklD1 SER 1081 HA -0.07 0.04 0.51 -0.75 4.49 4.21 3gklD1 SER 1081 HB2 -0.08 -0.03 -0.00 -0.04 3.95 3.79 3gklD1 SER 1081 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.94 3gklD1 GLY 1082 H -0.08 0.07 0.11 -0.55 8.43 7.99 3gklD1 GLY 1082 HA2 -0.30 0.17 0.69 -0.51 4.01 4.06 3gklD1 GLY 1082 HA3 -0.11 -0.02 0.35 -0.51 4.01 3.71 3gklD1 PHE 1083 H 0.06 0.06 0.09 -0.55 8.34 7.99 3gklD1 PHE 1083 HA -0.01 0.18 0.23 -0.75 4.62 4.27 3gklD1 PHE 1083 HB2 0.01 -0.07 0.08 -0.04 3.15 3.13 3gklD1 PHE 1083 HB3 0.03 -0.04 0.11 -0.04 3.06 3.12 3gklD1 PHE 1083 HD2 -0.01 0.17 -0.07 -0.04 7.28 7.33 3gklD1 PHE 1083 HE2 -0.32 0.03 -0.06 -0.04 7.38 6.98 3gklD1 PHE 1083 HZ -0.21 0.03 -0.04 -0.04 7.32 7.06 3gklD1 LYS 1084 H 0.24 0.56 0.12 -0.55 8.42 8.79 3gklD1 LYS 1084 HA 0.08 0.17 0.60 -0.75 4.32 4.41 3gklD1 LYS 1084 HB2 0.10 0.09 -0.36 -0.04 1.87 1.66 3gklD1 LYS 1084 HB3 0.10 -0.16 -0.36 -0.04 1.79 1.32 3gklD1 LYS 1084 HG2 0.05 -0.15 -0.04 -0.04 1.46 1.27 3gklD1 LYS 1084 HG3 0.04 0.13 -0.02 -0.04 1.46 1.57 3gklD1 LYS 1084 HD2 0.04 -0.08 -0.16 -0.04 1.69 1.44 3gklD1 LYS 1084 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 3gklD1 LYS 1084 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3gklD1 LYS 1084 HE3 0.03 0.09 -0.18 -0.04 2.99 2.88 3gklD1 GLN 1085 H 0.05 0.16 0.06 -0.55 8.47 8.19 3gklD1 GLN 1085 HA 0.03 0.05 0.20 -0.75 4.36 3.88 3gklD1 GLN 1085 HB2 0.05 0.13 0.21 -0.04 2.15 2.50 3gklD1 GLN 1085 HB3 0.03 -0.01 0.08 -0.04 2.02 2.09 3gklD1 GLN 1085 HG2 0.04 0.02 0.06 -0.04 2.40 2.48 3gklD1 GLN 1085 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 3gklD1 GLN 1085 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 3gklD1 GLN 1085 HE22 0.03 -0.01 -0.11 -0.04 7.69 7.56