============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 65.584 13.183 49.648 -99.200 -91.000 PHE 9 1.000 67.902 18.812 50.688 -99.200 -91.000 PHE 16 1.000 63.158 27.282 53.631 -99.200 -91.000 PHE 20 1.000 63.203 33.251 55.942 -99.200 -91.000 PHE 40 1.000 66.095 7.990 50.294 -99.200 -91.000 PHE 68 1.000 58.915 22.461 53.402 -99.200 -91.000 PHE 70 1.000 53.632 30.462 47.518 -99.200 -91.000 PHE 75 1.000 61.524 19.420 41.849 -99.200 -91.000 PHE 80 1.000 43.291 21.995 45.156 -99.200 -91.000 TYR 81 0.840 50.139 25.141 45.680 -99.200 -91.000 PHE 83 1.000 48.474 29.082 50.115 -99.200 -91.000 HIS 89 0.900 49.655 34.709 64.093 -99.200 -91.000 PHE 111 1.000 49.114 29.800 44.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktaD1 GLU 1008 HA 0.05 0.06 0.24 -0.75 4.29 3.89 3ktaD1 GLU 1008 HB2 0.05 -0.11 0.17 -0.04 2.09 2.16 3ktaD1 GLU 1008 HB3 0.05 0.06 0.02 -0.04 1.99 2.07 3ktaD1 GLU 1008 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 3ktaD1 GLU 1008 HG3 0.03 0.00 0.07 -0.04 2.34 2.41 3ktaD1 LYS 1009 H 0.09 0.18 0.14 -0.55 8.42 8.28 3ktaD1 LYS 1009 HA 0.12 0.10 0.53 -0.75 4.32 4.31 3ktaD1 LYS 1009 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 3ktaD1 LYS 1009 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 3ktaD1 LYS 1009 HG2 0.13 -0.03 0.09 -0.04 1.46 1.61 3ktaD1 LYS 1009 HG3 0.37 0.03 -0.21 -0.04 1.46 1.61 3ktaD1 LYS 1009 HD2 -0.31 0.02 -0.01 -0.04 1.69 1.36 3ktaD1 LYS 1009 HD3 -0.09 0.00 0.03 -0.04 1.68 1.58 3ktaD1 LYS 1009 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 3ktaD1 LYS 1009 HE3 -0.58 -0.01 -0.03 -0.04 2.99 2.33 3ktaD1 LYS 1010 H 0.19 0.16 -0.21 -0.55 8.42 8.00 3ktaD1 LYS 1010 HA 0.12 0.05 0.46 -0.75 4.32 4.20 3ktaD1 LYS 1010 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 3ktaD1 LYS 1010 HB3 0.05 0.06 0.08 -0.04 1.79 1.94 3ktaD1 LYS 1010 HG2 -0.02 0.04 -0.27 -0.04 1.46 1.18 3ktaD1 LYS 1010 HG3 -0.19 -0.02 0.04 -0.04 1.46 1.25 3ktaD1 LYS 1010 HD2 -0.15 -0.04 0.08 -0.04 1.69 1.54 3ktaD1 LYS 1010 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 3ktaD1 LYS 1010 HE2 -0.06 0.13 0.12 -0.04 2.99 3.14 3ktaD1 LYS 1010 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 3ktaD1 ASN 1011 H 0.09 0.17 -0.24 -0.55 8.53 8.01 3ktaD1 ASN 1011 HA 0.06 0.08 0.50 -0.75 4.76 4.64 3ktaD1 ASN 1011 HB2 0.06 0.12 0.13 -0.04 2.88 3.15 3ktaD1 ASN 1011 HB3 0.05 -0.01 0.03 -0.04 2.79 2.83 3ktaD1 ASN 1011 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 3ktaD1 ASN 1011 HD22 0.04 -0.00 0.07 -0.04 7.74 7.80 3ktaD1 VAL 1012 H 0.13 0.34 -0.17 -0.55 8.24 7.99 3ktaD1 VAL 1012 HA 0.09 0.04 0.45 -0.75 4.13 3.96 3ktaD1 VAL 1012 HB 0.15 0.04 0.16 -0.04 2.12 2.43 3ktaD1 VAL 1012 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 3ktaD1 VAL 1012 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 3ktaD1 PHE 1013 H 0.32 0.47 -0.22 -0.55 8.34 8.36 3ktaD1 PHE 1013 HA 0.12 0.01 0.32 -0.75 4.62 4.31 3ktaD1 PHE 1013 HB2 0.37 -0.02 0.10 -0.04 3.15 3.56 3ktaD1 PHE 1013 HB3 0.11 0.13 0.18 -0.04 3.06 3.44 3ktaD1 PHE 1013 HD2 0.02 0.06 0.04 -0.04 7.28 7.36 3ktaD1 PHE 1013 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.21 3ktaD1 PHE 1013 HZ -0.06 -0.00 -0.05 -0.04 7.32 7.17 3ktaD1 ARG 1015 HA -0.02 -0.11 0.36 -0.75 4.34 3.82 3ktaD1 ARG 1015 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 3ktaD1 ARG 1015 HB3 0.04 0.09 0.11 -0.04 1.80 1.99 3ktaD1 ARG 1015 HG2 0.06 0.00 -0.21 -0.04 1.67 1.48 3ktaD1 ARG 1015 HG3 0.03 -0.06 0.04 -0.04 1.67 1.65 3ktaD1 ARG 1015 HD2 0.06 -0.02 0.02 -0.04 3.22 3.23 3ktaD1 ARG 1015 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 3ktaD1 THR 1016 H -0.10 0.57 -0.60 -0.55 8.28 7.60 3ktaD1 THR 1016 HA -0.77 0.02 0.49 -0.75 4.39 3.37 3ktaD1 THR 1016 HB -0.22 0.09 0.17 -0.04 4.32 4.31 3ktaD1 THR 1016 HG23 -0.35 -0.03 -0.07 -0.04 1.22 0.73 3ktaD1 PHE 1017 H -0.34 0.92 0.36 -0.55 8.34 8.73 3ktaD1 PHE 1017 HA -0.37 0.01 0.43 -0.75 4.62 3.94 3ktaD1 PHE 1017 HB2 -0.96 0.02 0.10 -0.04 3.15 2.27 3ktaD1 PHE 1017 HB3 -0.44 0.06 0.02 -0.04 3.06 2.66 3ktaD1 PHE 1017 HD2 -0.11 0.03 -0.12 -0.04 7.28 7.03 3ktaD1 PHE 1017 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 3ktaD1 PHE 1017 HZ 0.00 0.08 -0.24 -0.04 7.32 7.12 3ktaD1 GLU 1018 H -0.08 0.24 -0.22 -0.55 8.60 7.99 3ktaD1 GLU 1018 HA -0.33 0.00 0.40 -0.75 4.29 3.61 3ktaD1 GLU 1018 HB2 -0.06 0.14 0.09 -0.04 2.09 2.22 3ktaD1 GLU 1018 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.90 3ktaD1 GLU 1018 HG2 0.11 0.02 -0.02 -0.04 2.34 2.42 3ktaD1 GLU 1018 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 3ktaD1 ALA 1019 H -0.27 0.52 -0.20 -0.55 8.40 7.90 3ktaD1 ALA 1019 HA -0.09 -0.00 0.49 -0.75 4.34 3.98 3ktaD1 ALA 1019 HB3 -0.23 0.04 0.14 -0.04 1.41 1.32 3ktaD1 ILE 1020 H -0.42 0.58 -0.04 -0.55 8.25 7.83 3ktaD1 ILE 1020 HA -0.11 0.11 0.44 -0.75 4.18 3.87 3ktaD1 ILE 1020 HB -0.31 0.07 0.13 -0.04 1.89 1.74 3ktaD1 ILE 1020 HG12 -0.11 0.07 -0.06 -0.04 1.49 1.35 3ktaD1 ILE 1020 HG13 -0.54 0.05 0.08 -0.04 1.21 0.76 3ktaD1 ILE 1020 HG23 -0.16 -0.04 -0.19 -0.04 0.93 0.50 3ktaD1 ILE 1020 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.61 3ktaD1 SER 1021 H -0.50 0.75 -0.05 -0.55 8.46 8.12 3ktaD1 SER 1021 HA -0.12 -0.05 0.47 -0.75 4.49 4.04 3ktaD1 SER 1021 HB2 -1.15 0.02 0.09 -0.04 3.95 2.87 3ktaD1 SER 1021 HB3 -0.50 0.09 0.16 -0.04 3.93 3.64 3ktaD1 ARG 1022 H -0.14 0.60 -0.15 -0.55 8.46 8.21 3ktaD1 ARG 1022 HA -0.02 -0.01 0.53 -0.75 4.34 4.09 3ktaD1 ARG 1022 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.95 3ktaD1 ARG 1022 HB3 -0.04 0.15 0.22 -0.04 1.80 2.08 3ktaD1 ARG 1022 HG2 -0.00 0.02 -0.21 -0.04 1.67 1.44 3ktaD1 ARG 1022 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.59 3ktaD1 ARG 1022 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 3ktaD1 ARG 1022 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3ktaD1 ASN 1023 H -0.01 0.64 -0.04 -0.55 8.53 8.57 3ktaD1 ASN 1023 HA 0.03 -0.02 0.46 -0.75 4.76 4.47 3ktaD1 ASN 1023 HB2 0.05 0.09 0.23 -0.04 2.88 3.21 3ktaD1 ASN 1023 HB3 0.08 -0.06 0.08 -0.04 2.79 2.85 3ktaD1 ASN 1023 HD21 0.13 -0.05 -0.12 -0.04 7.03 6.95 3ktaD1 ASN 1023 HD22 0.09 0.29 0.07 -0.04 7.74 8.15 3ktaD1 PHE 1024 H 0.16 0.70 -0.15 -0.55 8.34 8.50 3ktaD1 PHE 1024 HA 0.08 0.05 0.33 -0.75 4.62 4.34 3ktaD1 PHE 1024 HB2 0.07 0.03 0.06 -0.04 3.15 3.26 3ktaD1 PHE 1024 HB3 0.00 0.08 0.16 -0.04 3.06 3.27 3ktaD1 PHE 1024 HD2 0.10 0.01 -0.39 -0.04 7.28 6.96 3ktaD1 PHE 1024 HE2 0.02 0.08 -0.21 -0.04 7.38 7.24 3ktaD1 PHE 1024 HZ -0.15 -0.03 -0.15 -0.04 7.32 6.95 3ktaD1 SER 1025 H 0.06 0.55 -0.08 -0.55 8.46 8.45 3ktaD1 SER 1025 HA -0.23 0.01 0.45 -0.75 4.49 3.96 3ktaD1 SER 1025 HB2 -0.00 0.07 0.20 -0.04 3.95 4.18 3ktaD1 SER 1025 HB3 -0.02 -0.09 0.13 -0.04 3.93 3.90 3ktaD1 GLU 1026 H -0.01 0.55 -0.14 -0.55 8.60 8.46 3ktaD1 GLU 1026 HA -0.02 0.00 0.42 -0.75 4.29 3.94 3ktaD1 GLU 1026 HB2 0.00 0.10 0.17 -0.04 2.09 2.33 3ktaD1 GLU 1026 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.90 3ktaD1 GLU 1026 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.26 3ktaD1 GLU 1026 HG3 -0.00 0.13 0.09 -0.04 2.34 2.51 3ktaD1 ILE 1027 H -0.00 0.81 -0.02 -0.55 8.25 8.49 3ktaD1 ILE 1027 HA -0.04 0.01 0.44 -0.75 4.18 3.83 3ktaD1 ILE 1027 HB 0.06 0.13 0.12 -0.04 1.89 2.16 3ktaD1 ILE 1027 HG12 0.01 -0.06 -0.03 -0.04 1.49 1.37 3ktaD1 ILE 1027 HG13 0.03 0.01 0.04 -0.04 1.21 1.24 3ktaD1 ILE 1027 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 3ktaD1 ILE 1027 HD13 0.13 -0.03 -0.26 -0.04 0.88 0.69 3ktaD1 PHE 1028 H -0.06 0.69 -0.15 -0.55 8.34 8.26 3ktaD1 PHE 1028 HA -0.14 -0.01 0.37 -0.75 4.62 4.09 3ktaD1 PHE 1028 HB2 -0.61 0.05 0.03 -0.04 3.15 2.58 3ktaD1 PHE 1028 HB3 -0.36 0.07 0.03 -0.04 3.06 2.75 3ktaD1 PHE 1028 HD2 -0.12 0.04 -0.36 -0.04 7.28 6.80 3ktaD1 PHE 1028 HE2 -0.02 -0.01 -0.25 -0.04 7.38 7.06 3ktaD1 PHE 1028 HZ -0.02 -0.02 -0.17 -0.04 7.32 7.07 3ktaD1 ALA 1029 H 0.01 0.57 -0.18 -0.55 8.40 8.26 3ktaD1 ALA 1029 HA -0.06 0.11 0.31 -0.75 4.34 3.95 3ktaD1 ALA 1029 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3ktaD1 LYS 1030 H -0.09 0.35 -0.43 -0.55 8.42 7.70 3ktaD1 LYS 1030 HA -0.09 0.01 0.47 -0.75 4.32 3.95 3ktaD1 LYS 1030 HB2 -0.07 0.02 0.08 -0.04 1.87 1.87 3ktaD1 LYS 1030 HB3 -0.10 0.12 0.12 -0.04 1.79 1.90 3ktaD1 LYS 1030 HG2 -0.10 -0.01 -0.11 -0.04 1.46 1.20 3ktaD1 LYS 1030 HG3 -0.08 -0.05 0.03 -0.04 1.46 1.32 3ktaD1 LYS 1030 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3ktaD1 LYS 1030 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3ktaD1 LYS 1030 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 3ktaD1 LYS 1030 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 3ktaD1 LEU 1031 H -0.20 0.54 -0.07 -0.55 8.37 8.09 3ktaD1 LEU 1031 HA -0.16 -0.00 0.46 -0.75 4.35 3.90 3ktaD1 LEU 1031 HB2 -0.30 0.08 0.07 -0.04 1.64 1.45 3ktaD1 LEU 1031 HB3 -0.18 -0.13 -0.01 -0.04 1.64 1.28 3ktaD1 LEU 1031 HG -0.13 0.22 -0.01 -0.04 1.64 1.68 3ktaD1 LEU 1031 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.72 3ktaD1 LEU 1031 HD23 -0.16 -0.02 -0.17 -0.04 0.89 0.50 3ktaD1 SER 1032 H -0.40 0.54 -0.39 -0.55 8.46 7.67 3ktaD1 SER 1032 HA -0.23 0.10 0.81 -0.75 4.49 4.41 3ktaD1 SER 1032 HB2 -0.68 -0.05 -0.13 -0.04 3.95 3.05 3ktaD1 SER 1032 HB3 -1.06 0.10 0.05 -0.04 3.93 2.98 3ktaD1 PRO 1033 HA -0.08 0.16 0.40 -0.51 4.44 4.41 3ktaD1 PRO 1033 HB2 -0.05 -0.06 0.07 -0.04 2.28 2.20 3ktaD1 PRO 1033 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 3ktaD1 PRO 1033 HG2 -0.06 -0.06 0.05 -0.04 2.03 1.91 3ktaD1 PRO 1033 HG3 -0.08 0.15 0.04 -0.04 2.03 2.09 3ktaD1 PRO 1033 HD2 -0.10 -0.02 0.13 -0.04 3.68 3.64 3ktaD1 PRO 1033 HD3 -0.13 0.35 -0.32 -0.04 3.65 3.52 3ktaD1 GLY 1034 H -0.04 0.18 0.25 -0.55 8.43 8.28 3ktaD1 GLY 1034 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 3ktaD1 GLY 1034 HA3 -0.01 0.01 0.54 -0.51 4.01 4.04 3ktaD1 GLY 1035 H -0.04 0.52 -0.14 -0.55 8.43 8.23 3ktaD1 GLY 1035 HA2 0.09 0.27 0.78 -0.51 4.01 4.63 3ktaD1 GLY 1035 HA3 0.12 -0.08 0.31 -0.51 4.01 3.85 3ktaD1 SER 1036 H 0.23 0.54 0.20 -0.55 8.46 8.88 3ktaD1 SER 1036 HA 0.17 0.11 0.48 -0.75 4.49 4.49 3ktaD1 SER 1036 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 3ktaD1 SER 1036 HB3 0.04 0.10 -0.15 -0.04 3.93 3.88 3ktaD1 ALA 1037 H -0.10 0.34 0.23 -0.55 8.40 8.32 3ktaD1 ALA 1037 HA -0.20 0.17 0.68 -0.75 4.34 4.23 3ktaD1 ALA 1037 HB3 -0.95 0.01 -0.05 -0.04 1.41 0.37 3ktaD1 ARG 1038 H 0.10 0.71 0.36 -0.55 8.46 9.08 3ktaD1 ARG 1038 HA 0.20 0.15 0.88 -0.75 4.34 4.81 3ktaD1 ARG 1038 HB2 0.06 -0.06 -0.05 -0.04 1.90 1.81 3ktaD1 ARG 1038 HB3 0.08 0.09 0.01 -0.04 1.80 1.94 3ktaD1 ARG 1038 HG2 0.03 0.11 -0.12 -0.04 1.67 1.65 3ktaD1 ARG 1038 HG3 0.01 -0.10 -0.53 -0.04 1.67 1.01 3ktaD1 ARG 1038 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 3ktaD1 ARG 1038 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 3ktaD1 LEU 1039 H 0.16 0.18 0.20 -0.55 8.37 8.37 3ktaD1 LEU 1039 HA -0.02 0.30 0.99 -0.75 4.35 4.87 3ktaD1 LEU 1039 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.63 3ktaD1 LEU 1039 HB3 0.15 0.01 -0.01 -0.04 1.64 1.75 3ktaD1 LEU 1039 HG -0.09 -0.02 -0.02 -0.04 1.64 1.46 3ktaD1 LEU 1039 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 3ktaD1 LEU 1039 HD23 -0.63 0.02 -0.09 -0.04 0.89 0.15 3ktaD1 ILE 1040 H 0.08 0.60 0.23 -0.55 8.25 8.62 3ktaD1 ILE 1040 HA 0.15 0.16 0.93 -0.75 4.18 4.67 3ktaD1 ILE 1040 HB 0.02 -0.08 -0.04 -0.04 1.89 1.75 3ktaD1 ILE 1040 HG12 0.06 0.08 -0.24 -0.04 1.49 1.35 3ktaD1 ILE 1040 HG13 0.06 -0.08 -0.78 -0.04 1.21 0.36 3ktaD1 ILE 1040 HG23 0.02 0.02 -0.24 -0.04 0.93 0.68 3ktaD1 ILE 1040 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 3ktaD1 LEU 1041 H -0.03 0.17 0.09 -0.55 8.37 8.05 3ktaD1 LEU 1041 HA -0.09 0.21 0.83 -0.75 4.35 4.54 3ktaD1 LEU 1041 HB2 -0.19 -0.02 0.00 -0.04 1.64 1.38 3ktaD1 LEU 1041 HB3 -0.19 -0.01 -0.15 -0.04 1.64 1.25 3ktaD1 LEU 1041 HG -1.14 -0.03 -0.03 -0.04 1.64 0.40 3ktaD1 LEU 1041 HD13 -0.48 0.01 -0.04 -0.04 0.93 0.39 3ktaD1 LEU 1041 HD23 -0.32 0.02 -0.06 -0.04 0.89 0.49 3ktaD1 GLU 1042 H -0.05 0.65 0.21 -0.55 8.60 8.86 3ktaD1 GLU 1042 HA -0.03 0.09 0.44 -0.75 4.29 4.03 3ktaD1 GLU 1042 HB2 -0.04 -0.10 0.14 -0.04 2.09 2.06 3ktaD1 GLU 1042 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 3ktaD1 GLU 1042 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 3ktaD1 GLU 1042 HG3 -0.02 0.06 -0.18 -0.04 2.34 2.15 3ktaD1 ASN 1043 H -0.08 0.13 -0.32 -0.55 8.53 7.71 3ktaD1 ASN 1043 HA -0.06 0.21 0.69 -0.75 4.76 4.85 3ktaD1 ASN 1043 HB2 -0.08 0.01 -0.14 -0.04 2.88 2.64 3ktaD1 ASN 1043 HB3 -0.08 -0.12 -0.14 -0.04 2.79 2.42 3ktaD1 ASN 1043 HD21 -0.03 0.01 -0.11 -0.04 7.03 6.86 3ktaD1 ASN 1043 HD22 -0.04 0.05 -0.49 -0.04 7.74 7.22 3ktaD1 PRO 1044 HA -0.12 0.06 0.25 -0.51 4.44 4.12 3ktaD1 PRO 1044 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 3ktaD1 PRO 1044 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 3ktaD1 PRO 1044 HG2 -0.03 0.04 -0.00 -0.04 2.03 2.00 3ktaD1 PRO 1044 HG3 -0.04 0.13 -0.02 -0.04 2.03 2.05 3ktaD1 PRO 1044 HD2 -0.04 0.05 0.04 -0.04 3.68 3.69 3ktaD1 PRO 1044 HD3 -0.05 0.31 -0.43 -0.04 3.65 3.45 3ktaD1 GLU 1045 H -0.06 0.06 -0.28 -0.55 8.60 7.78 3ktaD1 GLU 1045 HA -0.06 0.11 0.44 -0.75 4.29 4.03 3ktaD1 GLU 1045 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.97 3ktaD1 GLU 1045 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 3ktaD1 GLU 1045 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 3ktaD1 GLU 1045 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.21 3ktaD1 ASP 1046 H -0.09 0.03 -0.29 -0.55 8.40 7.51 3ktaD1 ASP 1046 HA -0.17 0.23 0.81 -0.75 4.63 4.74 3ktaD1 ASP 1046 HB2 -0.06 0.03 -0.05 -0.04 2.71 2.59 3ktaD1 ASP 1046 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.71 3ktaD1 PRO 1047 HA -0.23 0.06 0.29 -0.51 4.44 4.05 3ktaD1 PRO 1047 HB2 -1.09 -0.01 -0.00 -0.04 2.28 1.13 3ktaD1 PRO 1047 HB3 -0.30 -0.00 0.03 -0.04 2.02 1.71 3ktaD1 PRO 1047 HG2 -0.32 0.04 0.05 -0.04 2.03 1.75 3ktaD1 PRO 1047 HG3 -0.20 0.13 0.02 -0.04 2.03 1.94 3ktaD1 PRO 1047 HD2 -0.48 0.01 0.08 -0.04 3.68 3.24 3ktaD1 PRO 1047 HD3 -0.22 0.33 -0.56 -0.04 3.65 3.16 3ktaD1 PHE 1048 H -0.55 0.09 -0.29 -0.55 8.34 7.03 3ktaD1 PHE 1048 HA -0.24 0.16 0.41 -0.75 4.62 4.20 3ktaD1 PHE 1048 HB2 -0.12 -0.01 -0.01 -0.04 3.15 2.96 3ktaD1 PHE 1048 HB3 -0.14 0.02 0.10 -0.04 3.06 3.00 3ktaD1 PHE 1048 HD2 -0.30 0.04 -0.05 -0.04 7.28 6.93 3ktaD1 PHE 1048 HE2 -0.49 -0.04 -0.09 -0.04 7.38 6.72 3ktaD1 PHE 1048 HZ -0.02 0.14 -0.20 -0.04 7.32 7.19 3ktaD1 SER 1049 H -0.06 0.53 -0.34 -0.55 8.46 8.04 3ktaD1 SER 1049 HA 0.00 0.13 0.75 -0.75 4.49 4.62 3ktaD1 SER 1049 HB2 -0.04 0.13 0.10 -0.04 3.95 4.10 3ktaD1 SER 1049 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 3ktaD1 GLY 1050 H -0.05 0.46 -0.29 -0.55 8.43 8.00 3ktaD1 GLY 1050 HA2 -0.03 0.12 0.71 -0.51 4.01 4.30 3ktaD1 GLY 1050 HA3 -0.05 -0.09 0.22 -0.51 4.01 3.58 3ktaD1 GLY 1051 H -0.03 0.05 0.13 -0.55 8.43 8.04 3ktaD1 GLY 1051 HA2 -0.00 0.24 0.73 -0.51 4.01 4.47 3ktaD1 GLY 1051 HA3 -0.01 0.01 0.35 -0.51 4.01 3.84 3ktaD1 LEU 1052 H 0.00 0.23 0.16 -0.55 8.37 8.22 3ktaD1 LEU 1052 HA 0.01 0.24 1.00 -0.75 4.35 4.84 3ktaD1 LEU 1052 HB2 0.10 0.02 -0.11 -0.04 1.64 1.61 3ktaD1 LEU 1052 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 3ktaD1 LEU 1052 HG 0.18 -0.01 -0.15 -0.04 1.64 1.62 3ktaD1 LEU 1052 HD13 0.34 0.00 -0.08 -0.04 0.93 1.15 3ktaD1 LEU 1052 HD23 0.04 0.03 -0.28 -0.04 0.89 0.64 3ktaD1 GLU 1053 H 0.00 0.77 0.32 -0.55 8.60 9.15 3ktaD1 GLU 1053 HA -0.06 0.14 0.83 -0.75 4.29 4.44 3ktaD1 GLU 1053 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 3ktaD1 GLU 1053 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.96 3ktaD1 GLU 1053 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 3ktaD1 GLU 1053 HG3 -0.02 -0.08 -0.21 -0.04 2.34 1.98 3ktaD1 ILE 1054 H -0.10 0.17 0.20 -0.55 8.25 7.97 3ktaD1 ILE 1054 HA -0.11 0.30 1.08 -0.75 4.18 4.70 3ktaD1 ILE 1054 HB -0.14 -0.06 0.13 -0.04 1.89 1.78 3ktaD1 ILE 1054 HG12 -0.54 0.06 -0.06 -0.04 1.49 0.91 3ktaD1 ILE 1054 HG13 -0.35 -0.05 -0.20 -0.04 1.21 0.56 3ktaD1 ILE 1054 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 3ktaD1 ILE 1054 HD13 -0.53 0.00 -0.06 -0.04 0.88 0.25 3ktaD1 GLU 1055 H 0.02 0.74 0.26 -0.55 8.60 9.08 3ktaD1 GLU 1055 HA -0.02 0.15 0.89 -0.75 4.29 4.55 3ktaD1 GLU 1055 HB2 -0.00 -0.00 -0.07 -0.04 2.09 1.97 3ktaD1 GLU 1055 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3ktaD1 GLU 1055 HG2 -0.02 0.02 -0.40 -0.04 2.34 1.89 3ktaD1 GLU 1055 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.26 3ktaD1 ALA 1056 H -0.05 0.23 0.09 -0.55 8.40 8.13 3ktaD1 ALA 1056 HA -0.27 0.17 1.14 -0.75 4.34 4.64 3ktaD1 ALA 1056 HB3 -0.23 0.00 -0.06 -0.04 1.41 1.08 3ktaD1 LYS 1057 H -0.13 0.85 0.28 -0.55 8.42 8.87 3ktaD1 LYS 1057 HA 0.02 0.22 0.90 -0.75 4.32 4.71 3ktaD1 LYS 1057 HB2 0.03 -0.07 0.18 -0.04 1.87 1.97 3ktaD1 LYS 1057 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 3ktaD1 LYS 1057 HG2 -0.00 0.07 -0.23 -0.04 1.46 1.25 3ktaD1 LYS 1057 HG3 -0.02 -0.11 -0.40 -0.04 1.46 0.89 3ktaD1 LYS 1057 HD2 0.00 -0.03 -0.12 -0.04 1.69 1.51 3ktaD1 LYS 1057 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 3ktaD1 LYS 1057 HE2 -0.00 0.02 -0.13 -0.04 2.99 2.83 3ktaD1 LYS 1057 HE3 -0.00 -0.03 -0.18 -0.04 2.99 2.73 3ktaD1 PRO 1058 HA 0.20 0.01 0.48 -0.51 4.44 4.62 3ktaD1 PRO 1058 HB2 0.06 0.04 -0.03 -0.04 2.28 2.32 3ktaD1 PRO 1058 HB3 0.09 -0.04 0.06 -0.04 2.02 2.09 3ktaD1 PRO 1058 HG2 0.09 0.06 0.02 -0.04 2.03 2.16 3ktaD1 PRO 1058 HG3 0.23 0.00 0.00 -0.04 2.03 2.22 3ktaD1 PRO 1058 HD2 0.06 0.16 0.15 -0.04 3.68 4.01 3ktaD1 PRO 1058 HD3 0.08 0.08 -0.37 -0.04 3.65 3.39 3ktaD1 ALA 1059 H 0.02 0.11 -0.06 -0.55 8.40 7.92 3ktaD1 ALA 1059 HA 0.03 0.22 0.09 -0.75 4.34 3.92 3ktaD1 ALA 1059 HB3 -0.01 -0.03 -0.07 -0.04 1.41 1.26 3ktaD1 LYS 1064 HA -0.00 -0.03 0.23 -0.75 4.32 3.76 3ktaD1 LYS 1064 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 3ktaD1 LYS 1064 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.68 3ktaD1 LYS 1064 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 3ktaD1 LYS 1064 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 3ktaD1 LYS 1064 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 3ktaD1 LYS 1064 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 3ktaD1 LYS 1064 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 3ktaD1 LYS 1064 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.97 3ktaD1 ARG 1065 H -0.00 0.32 0.17 -0.55 8.46 8.40 3ktaD1 ARG 1065 HA -0.01 0.17 0.80 -0.75 4.34 4.55 3ktaD1 ARG 1065 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.87 3ktaD1 ARG 1065 HB3 -0.01 -0.12 0.09 -0.04 1.80 1.72 3ktaD1 ARG 1065 HG2 -0.01 0.11 -0.01 -0.04 1.67 1.72 3ktaD1 ARG 1065 HG3 -0.01 -0.00 -0.33 -0.04 1.67 1.29 3ktaD1 ARG 1065 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3ktaD1 ARG 1065 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3ktaD1 ILE 1066 H -0.02 0.19 0.18 -0.55 8.25 8.06 3ktaD1 ILE 1066 HA -0.01 0.18 0.49 -0.75 4.18 4.09 3ktaD1 ILE 1066 HB -0.01 0.03 0.06 -0.04 1.89 1.92 3ktaD1 ILE 1066 HG12 -0.03 -0.03 0.18 -0.04 1.49 1.57 3ktaD1 ILE 1066 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 3ktaD1 ILE 1066 HG23 -0.03 0.03 0.06 -0.04 0.93 0.95 3ktaD1 ILE 1066 HD13 -0.05 0.03 0.05 -0.04 0.88 0.87 3ktaD1 GLU 1067 H -0.01 0.01 -0.20 -0.55 8.60 7.86 3ktaD1 GLU 1067 HA -0.01 0.09 0.41 -0.75 4.29 4.03 3ktaD1 GLU 1067 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 3ktaD1 GLU 1067 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 3ktaD1 GLU 1067 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 3ktaD1 GLU 1067 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 3ktaD1 ALA 1068 H -0.01 0.27 -0.56 -0.55 8.40 7.56 3ktaD1 ALA 1068 HA -0.01 0.10 0.33 -0.75 4.34 4.01 3ktaD1 ALA 1068 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3ktaD1 SER 1070 HA -0.04 0.05 0.15 -0.75 4.49 3.90 3ktaD1 SER 1070 HB2 -0.02 -0.04 0.17 -0.04 3.95 4.01 3ktaD1 SER 1070 HB3 -0.01 0.13 0.18 -0.04 3.93 4.19 3ktaD1 GLY 1071 H -0.14 0.16 0.14 -0.55 8.43 8.05 3ktaD1 GLY 1071 HA2 -0.23 0.13 0.45 -0.51 4.01 3.85 3ktaD1 GLY 1071 HA3 -0.61 0.06 0.36 -0.51 4.01 3.31 3ktaD1 GLY 1072 H -0.03 0.09 -0.07 -0.55 8.43 7.88 3ktaD1 GLY 1072 HA2 0.07 0.03 0.37 -0.51 4.01 3.97 3ktaD1 GLY 1072 HA3 0.03 0.11 0.32 -0.51 4.01 3.96 3ktaD1 GLU 1073 H 0.01 0.11 -0.20 -0.55 8.60 7.97 3ktaD1 GLU 1073 HA 0.06 0.02 0.41 -0.75 4.29 4.02 3ktaD1 GLU 1073 HB2 0.03 0.29 0.14 -0.04 2.09 2.51 3ktaD1 GLU 1073 HB3 0.09 0.02 0.01 -0.04 1.99 2.06 3ktaD1 GLU 1073 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 3ktaD1 GLU 1073 HG3 0.02 -0.15 0.04 -0.04 2.34 2.21 3ktaD1 LYS 1074 H 0.01 0.59 -0.21 -0.55 8.42 8.25 3ktaD1 LYS 1074 HA 0.06 0.04 0.50 -0.75 4.32 4.17 3ktaD1 LYS 1074 HB2 -0.01 0.06 0.16 -0.04 1.87 2.03 3ktaD1 LYS 1074 HB3 0.02 -0.09 0.02 -0.04 1.79 1.70 3ktaD1 LYS 1074 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 3ktaD1 LYS 1074 HG3 -0.00 0.20 0.07 -0.04 1.46 1.69 3ktaD1 LYS 1074 HD2 -0.01 -0.12 0.00 -0.04 1.69 1.53 3ktaD1 LYS 1074 HD3 -0.01 0.06 0.05 -0.04 1.68 1.74 3ktaD1 LYS 1074 HE2 -0.04 0.09 -0.23 -0.04 2.99 2.77 3ktaD1 LYS 1074 HE3 -0.07 -0.12 -0.08 -0.04 2.99 2.68 3ktaD1 ALA 1075 H 0.04 0.48 -0.15 -0.55 8.40 8.22 3ktaD1 ALA 1075 HA 0.06 -0.00 0.48 -0.75 4.34 4.12 3ktaD1 ALA 1075 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 3ktaD1 LEU 1076 H 0.06 0.61 -0.09 -0.55 8.37 8.40 3ktaD1 LEU 1076 HA 0.04 0.00 0.37 -0.75 4.35 4.01 3ktaD1 LEU 1076 HB2 0.04 0.08 0.06 -0.04 1.64 1.79 3ktaD1 LEU 1076 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.44 3ktaD1 LEU 1076 HG -0.01 0.13 0.01 -0.04 1.64 1.73 3ktaD1 LEU 1076 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3ktaD1 LEU 1076 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 3ktaD1 THR 1077 H 0.20 0.54 -0.26 -0.55 8.28 8.20 3ktaD1 THR 1077 HA 0.45 0.02 0.39 -0.75 4.39 4.50 3ktaD1 THR 1077 HB 0.14 0.10 0.16 -0.04 4.32 4.68 3ktaD1 THR 1077 HG23 0.14 -0.03 -0.13 -0.04 1.22 1.16 3ktaD1 ALA 1078 H 0.14 0.65 -0.07 -0.55 8.40 8.57 3ktaD1 ALA 1078 HA 0.17 0.00 0.42 -0.75 4.34 4.18 3ktaD1 ALA 1078 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 3ktaD1 LEU 1079 H 0.14 0.66 -0.14 -0.55 8.37 8.49 3ktaD1 LEU 1079 HA 0.15 -0.02 0.48 -0.75 4.35 4.20 3ktaD1 LEU 1079 HB2 0.10 0.10 0.11 -0.04 1.64 1.91 3ktaD1 LEU 1079 HB3 0.19 -0.05 -0.03 -0.04 1.64 1.71 3ktaD1 LEU 1079 HG 0.01 0.08 0.06 -0.04 1.64 1.74 3ktaD1 LEU 1079 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3ktaD1 LEU 1079 HD23 -0.20 -0.03 -0.03 -0.04 0.89 0.59 3ktaD1 ALA 1080 H 0.27 0.69 -0.18 -0.55 8.40 8.63 3ktaD1 ALA 1080 HA 0.24 -0.00 0.39 -0.75 4.34 4.22 3ktaD1 ALA 1080 HB3 0.24 0.04 0.03 -0.04 1.41 1.68 3ktaD1 PHE 1081 H 0.53 0.45 -0.31 -0.55 8.34 8.46 3ktaD1 PHE 1081 HA 0.21 0.01 0.46 -0.75 4.62 4.54 3ktaD1 PHE 1081 HB2 -0.03 0.03 0.07 -0.04 3.15 3.19 3ktaD1 PHE 1081 HB3 0.07 0.15 0.16 -0.04 3.06 3.40 3ktaD1 PHE 1081 HD2 -0.23 0.01 -0.06 -0.04 7.28 6.96 3ktaD1 PHE 1081 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 3ktaD1 PHE 1081 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.20 3ktaD1 VAL 1082 H 0.24 0.57 -0.01 -0.55 8.24 8.49 3ktaD1 VAL 1082 HA -0.06 0.00 0.43 -0.75 4.13 3.75 3ktaD1 VAL 1082 HB 0.04 0.08 0.18 -0.04 2.12 2.38 3ktaD1 VAL 1082 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.77 3ktaD1 VAL 1082 HG23 0.13 0.04 0.05 -0.04 0.95 1.14 3ktaD1 PHE 1083 H 0.28 0.71 -0.18 -0.55 8.34 8.60 3ktaD1 PHE 1083 HA 0.01 0.01 0.38 -0.75 4.62 4.26 3ktaD1 PHE 1083 HB2 0.05 0.14 0.06 -0.04 3.15 3.36 3ktaD1 PHE 1083 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 3ktaD1 PHE 1083 HD2 0.02 0.13 -0.04 -0.04 7.28 7.36 3ktaD1 PHE 1083 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.13 3ktaD1 PHE 1083 HZ 0.13 -0.05 -0.12 -0.04 7.32 7.24 3ktaD1 ALA 1084 H 0.17 0.49 -0.29 -0.55 8.40 8.23 3ktaD1 ALA 1084 HA 0.11 -0.00 0.43 -0.75 4.34 4.13 3ktaD1 ALA 1084 HB3 0.12 0.06 0.09 -0.04 1.41 1.63 3ktaD1 ILE 1085 H -0.13 0.49 -0.16 -0.55 8.25 7.91 3ktaD1 ILE 1085 HA 0.00 0.01 0.52 -0.75 4.18 3.96 3ktaD1 ILE 1085 HB -0.11 0.15 0.15 -0.04 1.89 2.03 3ktaD1 ILE 1085 HG12 -0.26 -0.06 0.01 -0.04 1.49 1.14 3ktaD1 ILE 1085 HG13 -0.54 0.15 0.07 -0.04 1.21 0.85 3ktaD1 ILE 1085 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3ktaD1 ILE 1085 HD13 -0.45 -0.03 -0.02 -0.04 0.88 0.34 3ktaD1 GLN 1086 H -0.02 0.45 -0.12 -0.55 8.47 8.23 3ktaD1 GLN 1086 HA 0.09 0.02 0.15 -0.75 4.36 3.87 3ktaD1 GLN 1086 HB2 -0.31 0.03 0.04 -0.04 2.15 1.87 3ktaD1 GLN 1086 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 3ktaD1 GLN 1086 HG2 0.04 -0.11 0.01 -0.04 2.40 2.30 3ktaD1 GLN 1086 HG3 -0.65 -0.05 -0.09 -0.04 2.39 1.56 3ktaD1 GLN 1086 HE21 0.17 0.04 -0.04 -0.04 6.97 7.10 3ktaD1 GLN 1086 HE22 0.13 -0.00 -0.13 -0.04 7.69 7.64 3ktaD1 LYS 1087 H 0.10 0.53 -0.30 -0.55 8.42 8.20 3ktaD1 LYS 1087 HA 0.08 0.02 0.41 -0.75 4.32 4.08 3ktaD1 LYS 1087 HB2 0.11 0.01 0.09 -0.04 1.87 2.04 3ktaD1 LYS 1087 HB3 0.10 0.08 0.09 -0.04 1.79 2.02 3ktaD1 LYS 1087 HG2 0.08 0.01 -0.18 -0.04 1.46 1.33 3ktaD1 LYS 1087 HG3 0.07 -0.03 0.03 -0.04 1.46 1.49 3ktaD1 LYS 1087 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 3ktaD1 LYS 1087 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 3ktaD1 LYS 1087 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 3ktaD1 LYS 1087 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 3ktaD1 PHE 1088 H 0.19 0.29 -0.34 -0.55 8.34 7.93 3ktaD1 PHE 1088 HA -0.00 0.03 0.55 -0.75 4.62 4.44 3ktaD1 PHE 1088 HB2 -0.03 -0.07 0.01 -0.04 3.15 3.03 3ktaD1 PHE 1088 HB3 -0.03 0.08 0.15 -0.04 3.06 3.21 3ktaD1 PHE 1088 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.20 3ktaD1 PHE 1088 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.27 3ktaD1 PHE 1088 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 3ktaD1 LYS 1089 H 0.07 0.63 -0.18 -0.55 8.42 8.38 3ktaD1 LYS 1089 HA -0.22 0.13 0.70 -0.75 4.32 4.18 3ktaD1 LYS 1089 HB2 -0.31 -0.04 -0.22 -0.04 1.87 1.27 3ktaD1 LYS 1089 HB3 0.03 -0.06 0.10 -0.04 1.79 1.81 3ktaD1 LYS 1089 HG2 -0.06 0.04 -0.14 -0.04 1.46 1.25 3ktaD1 LYS 1089 HG3 -0.16 0.03 0.02 -0.04 1.46 1.30 3ktaD1 LYS 1089 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 3ktaD1 LYS 1089 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 3ktaD1 LYS 1089 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 3ktaD1 LYS 1089 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 3ktaD1 PRO 1090 HA 0.10 -0.08 0.39 -0.51 4.44 4.33 3ktaD1 PRO 1090 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 3ktaD1 PRO 1090 HB3 0.07 -0.03 -0.07 -0.04 2.02 1.95 3ktaD1 PRO 1090 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 3ktaD1 PRO 1090 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 3ktaD1 PRO 1090 HD2 -0.07 -0.01 0.08 -0.04 3.68 3.64 3ktaD1 PRO 1090 HD3 -0.06 0.21 -0.25 -0.04 3.65 3.51 3ktaD1 ALA 1091 H 0.16 0.00 0.16 -0.55 8.40 8.18 3ktaD1 ALA 1091 HA -0.13 0.13 0.65 -0.75 4.34 4.23 3ktaD1 ALA 1091 HB3 -0.56 -0.02 0.11 -0.04 1.41 0.91 3ktaD1 PRO 1092 HA -0.03 0.14 0.51 -0.51 4.44 4.55 3ktaD1 PRO 1092 HB2 0.10 -0.04 0.08 -0.04 2.28 2.39 3ktaD1 PRO 1092 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 3ktaD1 PRO 1092 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.04 3ktaD1 PRO 1092 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 3ktaD1 PRO 1092 HD2 -0.25 0.05 0.24 -0.04 3.68 3.68 3ktaD1 PRO 1092 HD3 -0.13 0.18 0.23 -0.04 3.65 3.90 3ktaD1 PHE 1093 H -0.59 0.20 -0.00 -0.55 8.34 7.39 3ktaD1 PHE 1093 HA -0.25 0.32 0.74 -0.75 4.62 4.68 3ktaD1 PHE 1093 HB2 -0.17 -0.00 -0.05 -0.04 3.15 2.88 3ktaD1 PHE 1093 HB3 -0.14 0.02 -0.22 -0.04 3.06 2.68 3ktaD1 PHE 1093 HD2 -0.16 -0.01 -0.32 -0.04 7.28 6.76 3ktaD1 PHE 1093 HE2 -0.11 -0.02 -0.07 -0.04 7.38 7.14 3ktaD1 PHE 1093 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.13 3ktaD1 TYR 1094 H -0.22 0.66 0.28 -0.55 8.29 8.45 3ktaD1 TYR 1094 HA -0.44 0.10 0.77 -0.75 4.56 4.24 3ktaD1 TYR 1094 HB2 -1.17 0.03 0.09 -0.04 3.06 1.97 3ktaD1 TYR 1094 HB3 -1.05 -0.04 -0.05 -0.04 2.98 1.80 3ktaD1 TYR 1094 HD2 -0.57 0.05 -0.17 -0.04 7.15 6.42 3ktaD1 TYR 1094 HE2 -0.23 0.08 -0.07 -0.04 6.85 6.59 3ktaD1 LEU 1095 H -0.10 0.24 0.10 -0.55 8.37 8.06 3ktaD1 LEU 1095 HA 0.01 0.30 1.01 -0.75 4.35 4.92 3ktaD1 LEU 1095 HB2 0.21 0.01 -0.04 -0.04 1.64 1.77 3ktaD1 LEU 1095 HB3 0.14 -0.01 0.15 -0.04 1.64 1.87 3ktaD1 LEU 1095 HG 0.11 -0.05 -0.26 -0.04 1.64 1.40 3ktaD1 LEU 1095 HD13 0.05 0.04 -0.04 -0.04 0.93 0.95 3ktaD1 LEU 1095 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.87 3ktaD1 PHE 1096 H 0.12 0.72 0.32 -0.55 8.34 8.94 3ktaD1 PHE 1096 HA 0.12 0.19 0.93 -0.75 4.62 5.10 3ktaD1 PHE 1096 HB2 0.16 -0.02 0.09 -0.04 3.15 3.34 3ktaD1 PHE 1096 HB3 0.13 -0.09 -0.06 -0.04 3.06 3.00 3ktaD1 PHE 1096 HD2 0.19 0.07 -0.15 -0.04 7.28 7.36 3ktaD1 PHE 1096 HE2 0.31 0.04 -0.10 -0.04 7.38 7.59 3ktaD1 PHE 1096 HZ -0.21 0.05 -0.11 -0.04 7.32 7.02 3ktaD1 ASP 1097 H 0.20 0.27 0.07 -0.55 8.40 8.39 3ktaD1 ASP 1097 HA 0.12 0.09 1.02 -0.75 4.63 5.11 3ktaD1 ASP 1097 HB2 0.10 0.02 -0.06 -0.04 2.71 2.73 3ktaD1 ASP 1097 HB3 0.09 0.03 0.15 -0.04 2.70 2.94 3ktaD1 GLU 1098 H 0.10 0.67 0.26 -0.55 8.60 9.08 3ktaD1 GLU 1098 HA 0.05 -0.01 0.43 -0.75 4.29 4.00 3ktaD1 GLU 1098 HB2 0.03 0.15 -0.13 -0.04 2.09 2.09 3ktaD1 GLU 1098 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 3ktaD1 GLU 1098 HG2 0.03 -0.09 -0.05 -0.04 2.34 2.19 3ktaD1 GLU 1098 HG3 0.04 -0.02 -0.17 -0.04 2.34 2.16 3ktaD1 ILE 1099 H 0.08 0.17 -0.16 -0.55 8.25 7.78 3ktaD1 ILE 1099 HA 0.02 0.19 0.47 -0.75 4.18 4.11 3ktaD1 ILE 1099 HB -0.09 0.05 0.07 -0.04 1.89 1.89 3ktaD1 ILE 1099 HG12 0.11 -0.03 -0.10 -0.04 1.49 1.42 3ktaD1 ILE 1099 HG13 0.03 -0.02 -0.23 -0.04 1.21 0.95 3ktaD1 ILE 1099 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 3ktaD1 ILE 1099 HD13 -0.21 0.02 -0.12 -0.04 0.88 0.53 3ktaD1 ASP 1100 H 0.03 0.03 -0.46 -0.55 8.40 7.44 3ktaD1 ASP 1100 HA 0.01 0.21 0.68 -0.75 4.63 4.78 3ktaD1 ASP 1100 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 3ktaD1 ASP 1100 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 3ktaD1 ALA 1101 H -0.02 0.35 -0.35 -0.55 8.40 7.83 3ktaD1 ALA 1101 HA -0.07 0.04 0.25 -0.75 4.34 3.81 3ktaD1 ALA 1101 HB3 -0.16 0.03 0.08 -0.04 1.41 1.32 3ktaD1 HIS 1102 H 0.03 0.12 -0.36 -0.55 8.41 7.66 3ktaD1 HIS 1102 HA 0.01 0.23 0.77 -0.75 4.63 4.88 3ktaD1 HIS 1102 HB2 0.01 0.10 -0.17 -0.04 3.26 3.16 3ktaD1 HIS 1102 HB3 0.01 -0.17 -0.06 -0.04 3.20 2.94 3ktaD1 HIS 1102 HD2 0.01 0.02 0.00 -0.04 6.97 6.95 3ktaD1 HIS 1102 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 3ktaD1 LEU 1103 H 0.03 0.56 -0.36 -0.55 8.37 8.05 3ktaD1 LEU 1103 HA 0.03 0.10 0.90 -0.75 4.35 4.63 3ktaD1 LEU 1103 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 3ktaD1 LEU 1103 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.52 3ktaD1 LEU 1103 HG 0.04 -0.10 -0.17 -0.04 1.64 1.37 3ktaD1 LEU 1103 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 3ktaD1 LEU 1103 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 3ktaD1 ASP 1104 H 0.01 0.11 0.17 -0.55 8.40 8.13 3ktaD1 ASP 1104 HA 0.00 0.25 0.78 -0.75 4.63 4.91 3ktaD1 ASP 1104 HB2 -0.00 -0.02 0.21 -0.04 2.71 2.85 3ktaD1 ASP 1104 HB3 0.00 0.11 0.13 -0.04 2.70 2.91 3ktaD1 ASP 1105 H -0.01 0.21 0.17 -0.55 8.40 8.22 3ktaD1 ASP 1105 HA -0.01 0.08 0.32 -0.75 4.63 4.27 3ktaD1 ASP 1105 HB2 -0.01 0.00 0.15 -0.04 2.71 2.82 3ktaD1 ASP 1105 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.70 3ktaD1 ALA 1106 H -0.02 0.08 -0.12 -0.55 8.40 7.80 3ktaD1 ALA 1106 HA -0.03 0.11 0.47 -0.75 4.34 4.15 3ktaD1 ALA 1106 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 3ktaD1 ASN 1107 H -0.03 0.04 -0.26 -0.55 8.53 7.73 3ktaD1 ASN 1107 HA -0.05 0.20 0.59 -0.75 4.76 4.74 3ktaD1 ASN 1107 HB2 -0.02 -0.06 0.15 -0.04 2.88 2.90 3ktaD1 ASN 1107 HB3 -0.03 0.04 0.01 -0.04 2.79 2.76 3ktaD1 ASN 1107 HD21 -0.03 0.07 0.03 -0.04 7.03 7.06 3ktaD1 ASN 1107 HD22 -0.02 -0.17 0.08 -0.04 7.74 7.59 3ktaD1 VAL 1108 H -0.02 0.56 -0.09 -0.55 8.24 8.14 3ktaD1 VAL 1108 HA -0.02 0.01 0.43 -0.75 4.13 3.79 3ktaD1 VAL 1108 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3ktaD1 VAL 1108 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3ktaD1 VAL 1108 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.84 3ktaD1 LYS 1109 H -0.03 0.54 -0.23 -0.55 8.42 8.14 3ktaD1 LYS 1109 HA -0.04 0.05 0.41 -0.75 4.32 3.99 3ktaD1 LYS 1109 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.91 3ktaD1 LYS 1109 HB3 -0.04 0.14 0.15 -0.04 1.79 1.99 3ktaD1 LYS 1109 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.18 3ktaD1 LYS 1109 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.43 3ktaD1 LYS 1109 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 3ktaD1 LYS 1109 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 3ktaD1 LYS 1109 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3ktaD1 LYS 1109 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 3ktaD1 ARG 1110 H -0.06 0.38 -0.15 -0.55 8.46 8.07 3ktaD1 ARG 1110 HA -0.09 0.03 0.45 -0.75 4.34 3.98 3ktaD1 ARG 1110 HB2 -0.09 0.08 0.21 -0.04 1.90 2.06 3ktaD1 ARG 1110 HB3 -0.11 0.01 0.03 -0.04 1.80 1.69 3ktaD1 ARG 1110 HG2 -0.08 -0.06 0.06 -0.04 1.67 1.55 3ktaD1 ARG 1110 HG3 -0.07 0.07 0.13 -0.04 1.67 1.76 3ktaD1 ARG 1110 HD2 -0.11 0.24 0.16 -0.04 3.22 3.47 3ktaD1 ARG 1110 HD3 -0.08 -0.08 0.05 -0.04 3.22 3.07 3ktaD1 VAL 1111 H -0.08 0.46 -0.20 -0.55 8.24 7.87 3ktaD1 VAL 1111 HA -0.19 0.05 0.42 -0.75 4.13 3.66 3ktaD1 VAL 1111 HB -0.05 0.05 0.13 -0.04 2.12 2.21 3ktaD1 VAL 1111 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3ktaD1 VAL 1111 HG23 -0.06 0.05 -0.02 -0.04 0.95 0.87 3ktaD1 ALA 1112 H -0.06 0.72 -0.03 -0.55 8.40 8.47 3ktaD1 ALA 1112 HA -0.06 -0.04 0.35 -0.75 4.34 3.84 3ktaD1 ALA 1112 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 3ktaD1 ASP 1113 H -0.09 0.65 -0.16 -0.55 8.40 8.25 3ktaD1 ASP 1113 HA -0.08 0.00 0.45 -0.75 4.63 4.25 3ktaD1 ASP 1113 HB2 -0.10 0.15 0.12 -0.04 2.71 2.84 3ktaD1 ASP 1113 HB3 -0.08 -0.05 0.00 -0.04 2.70 2.53 3ktaD1 LEU 1114 H -0.21 0.41 -0.30 -0.55 8.37 7.72 3ktaD1 LEU 1114 HA -0.24 0.02 0.48 -0.75 4.35 3.86 3ktaD1 LEU 1114 HB2 -0.33 0.06 0.09 -0.04 1.64 1.42 3ktaD1 LEU 1114 HB3 -0.53 0.12 0.17 -0.04 1.64 1.36 3ktaD1 LEU 1114 HG -1.60 -0.02 -0.22 -0.04 1.64 -0.24 3ktaD1 LEU 1114 HD13 -0.23 -0.01 -0.00 -0.04 0.93 0.65 3ktaD1 LEU 1114 HD23 -0.65 -0.01 -0.08 -0.04 0.89 0.11 3ktaD1 ILE 1115 H -0.30 0.59 -0.06 -0.55 8.25 7.94 3ktaD1 ILE 1115 HA -0.56 0.02 0.43 -0.75 4.18 3.31 3ktaD1 ILE 1115 HB -0.14 0.12 0.13 -0.04 1.89 1.96 3ktaD1 ILE 1115 HG12 0.25 -0.05 -0.06 -0.04 1.49 1.59 3ktaD1 ILE 1115 HG13 -0.05 0.10 -0.01 -0.04 1.21 1.21 3ktaD1 ILE 1115 HG23 -0.37 -0.02 -0.19 -0.04 0.93 0.32 3ktaD1 ILE 1115 HD13 0.19 -0.04 -0.15 -0.04 0.88 0.84 3ktaD1 LYS 1116 H -0.15 0.63 -0.14 -0.55 8.42 8.21 3ktaD1 LYS 1116 HA -0.07 0.01 0.32 -0.75 4.32 3.82 3ktaD1 LYS 1116 HB2 -0.06 -0.00 0.09 -0.04 1.87 1.86 3ktaD1 LYS 1116 HB3 -0.07 0.05 0.17 -0.04 1.79 1.90 3ktaD1 LYS 1116 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 3ktaD1 LYS 1116 HG3 -0.03 -0.01 -0.17 -0.04 1.46 1.21 3ktaD1 LYS 1116 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.68 3ktaD1 LYS 1116 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 3ktaD1 LYS 1116 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 3ktaD1 LYS 1116 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 3ktaD1 GLU 1117 H -0.11 0.57 -0.15 -0.55 8.60 8.36 3ktaD1 GLU 1117 HA -0.02 0.01 0.45 -0.75 4.29 3.98 3ktaD1 GLU 1117 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.10 3ktaD1 GLU 1117 HB3 -0.08 0.08 0.16 -0.04 1.99 2.11 3ktaD1 GLU 1117 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 3ktaD1 GLU 1117 HG3 -0.00 0.02 -0.19 -0.04 2.34 2.12 3ktaD1 SER 1118 H -0.09 0.58 -0.18 -0.55 8.46 8.22 3ktaD1 SER 1118 HA 0.11 0.03 0.41 -0.75 4.49 4.29 3ktaD1 SER 1118 HB2 0.03 0.05 0.06 -0.04 3.95 4.04 3ktaD1 SER 1118 HB3 0.38 -0.07 0.03 -0.04 3.93 4.22 3ktaD1 SER 1119 H 0.00 0.39 -0.49 -0.55 8.46 7.82 3ktaD1 SER 1119 HA 0.46 0.30 0.50 -0.75 4.49 4.99 3ktaD1 SER 1119 HB2 0.23 -0.12 0.20 -0.04 3.95 4.22 3ktaD1 SER 1119 HB3 0.07 0.05 0.10 -0.04 3.93 4.11 3ktaD1 LYS 1120 H 0.08 0.35 -0.50 -0.55 8.42 7.80 3ktaD1 LYS 1120 HA 0.06 0.03 0.63 -0.75 4.32 4.28 3ktaD1 LYS 1120 HB2 0.05 0.06 0.05 -0.04 1.87 1.99 3ktaD1 LYS 1120 HB3 0.04 -0.09 0.08 -0.04 1.79 1.77 3ktaD1 LYS 1120 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 3ktaD1 LYS 1120 HG3 0.03 0.20 0.13 -0.04 1.46 1.78 3ktaD1 LYS 1120 HD2 0.02 0.04 0.07 -0.04 1.69 1.77 3ktaD1 LYS 1120 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 3ktaD1 LYS 1120 HE2 0.00 0.04 0.08 -0.04 2.99 3.07 3ktaD1 LYS 1120 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 3ktaD1 GLU 1121 H 0.14 0.46 -0.15 -0.55 8.60 8.50 3ktaD1 GLU 1121 HA 0.05 0.13 0.83 -0.75 4.29 4.55 3ktaD1 GLU 1121 HB2 0.10 0.09 0.05 -0.04 2.09 2.29 3ktaD1 GLU 1121 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 3ktaD1 GLU 1121 HG2 0.06 -0.07 -0.13 -0.04 2.34 2.16 3ktaD1 GLU 1121 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 3ktaD1 SER 1122 H 0.20 0.28 0.14 -0.55 8.46 8.53 3ktaD1 SER 1122 HA 0.04 0.21 0.74 -0.75 4.49 4.72 3ktaD1 SER 1122 HB2 0.01 -0.08 -0.12 -0.04 3.95 3.72 3ktaD1 SER 1122 HB3 -0.04 -0.02 -0.16 -0.04 3.93 3.66 3ktaD1 GLN 1123 H -0.01 0.57 0.24 -0.55 8.47 8.72 3ktaD1 GLN 1123 HA 0.10 0.11 0.79 -0.75 4.36 4.61 3ktaD1 GLN 1123 HB2 0.04 0.03 0.14 -0.04 2.15 2.31 3ktaD1 GLN 1123 HB3 0.05 0.06 0.28 -0.04 2.02 2.38 3ktaD1 GLN 1123 HG2 0.03 -0.07 -0.29 -0.04 2.40 2.03 3ktaD1 GLN 1123 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 3ktaD1 GLN 1123 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.80 3ktaD1 GLN 1123 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3ktaD1 PHE 1124 H 0.23 0.23 0.20 -0.55 8.34 8.45 3ktaD1 PHE 1124 HA 0.01 0.18 0.99 -0.75 4.62 5.04 3ktaD1 PHE 1124 HB2 0.05 0.01 0.06 -0.04 3.15 3.23 3ktaD1 PHE 1124 HB3 0.00 -0.07 -0.09 -0.04 3.06 2.87 3ktaD1 PHE 1124 HD2 -0.11 0.01 -0.17 -0.04 7.28 6.96 3ktaD1 PHE 1124 HE2 -0.20 0.04 -0.36 -0.04 7.38 6.82 3ktaD1 PHE 1124 HZ -0.23 0.00 -0.16 -0.04 7.32 6.89 3ktaD1 ILE 1125 H 0.02 0.81 0.32 -0.55 8.25 8.85 3ktaD1 ILE 1125 HA 0.07 0.15 0.92 -0.75 4.18 4.57 3ktaD1 ILE 1125 HB 0.03 -0.02 0.18 -0.04 1.89 2.04 3ktaD1 ILE 1125 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 3ktaD1 ILE 1125 HG13 0.02 -0.04 -0.40 -0.04 1.21 0.75 3ktaD1 ILE 1125 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3ktaD1 ILE 1125 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.63 3ktaD1 VAL 1126 H 0.09 0.26 0.10 -0.55 8.24 8.15 3ktaD1 VAL 1126 HA 0.18 0.26 1.07 -0.75 4.13 4.89 3ktaD1 VAL 1126 HB 0.13 0.03 0.05 -0.04 2.12 2.29 3ktaD1 VAL 1126 HG13 0.20 -0.02 -0.21 -0.04 0.97 0.90 3ktaD1 VAL 1126 HG23 0.25 0.00 -0.28 -0.04 0.95 0.88 3ktaD1 ILE 1127 H 0.13 0.63 0.42 -0.55 8.25 8.88 3ktaD1 ILE 1127 HA 0.06 0.17 0.87 -0.75 4.18 4.53 3ktaD1 ILE 1127 HB 0.08 -0.16 0.30 -0.04 1.89 2.06 3ktaD1 ILE 1127 HG12 0.05 0.06 -0.00 -0.04 1.49 1.55 3ktaD1 ILE 1127 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.15 3ktaD1 ILE 1127 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 3ktaD1 ILE 1127 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.85 3ktaD1 THR 1128 H 0.04 0.37 0.24 -0.55 8.28 8.39 3ktaD1 THR 1128 HA 0.04 0.02 0.80 -0.75 4.39 4.50 3ktaD1 THR 1128 HB 0.06 0.04 -0.34 -0.04 4.32 4.05 3ktaD1 THR 1128 HG23 0.04 0.06 -0.11 -0.04 1.22 1.17 3ktaD1 LEU 1129 H 0.02 0.11 0.12 -0.55 8.37 8.08 3ktaD1 LEU 1129 HA 0.01 0.26 0.82 -0.75 4.35 4.69 3ktaD1 LEU 1129 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 3ktaD1 LEU 1129 HB3 0.01 0.06 0.18 -0.04 1.64 1.85 3ktaD1 LEU 1129 HG 0.01 -0.10 -0.14 -0.04 1.64 1.37 3ktaD1 LEU 1129 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 3ktaD1 LEU 1129 HD23 0.01 0.06 -0.01 -0.04 0.89 0.91 3ktaD1 ARG 1130 H 0.02 0.06 -0.10 -0.55 8.46 7.88 3ktaD1 ARG 1130 HA 0.01 0.20 0.80 -0.75 4.34 4.59 3ktaD1 ARG 1130 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 3ktaD1 ARG 1130 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.69 3ktaD1 ARG 1130 HG2 0.01 -0.20 -0.11 -0.04 1.67 1.32 3ktaD1 ARG 1130 HG3 0.01 0.06 -0.06 -0.04 1.67 1.63 3ktaD1 ARG 1130 HD2 0.00 0.09 -0.14 -0.04 3.22 3.13 3ktaD1 ARG 1130 HD3 -0.00 0.06 -0.10 -0.04 3.22 3.13 3ktaD1 ASP 1131 H 0.00 0.17 0.13 -0.55 8.40 8.16 3ktaD1 ASP 1131 HA 0.01 0.13 0.39 -0.75 4.63 4.40 3ktaD1 ASP 1131 HB2 0.00 -0.08 0.09 -0.04 2.71 2.67 3ktaD1 ASP 1131 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 3ktaD1 VAL 1132 H 0.00 -0.02 -0.26 -0.55 8.24 7.41 3ktaD1 VAL 1132 HA -0.01 0.13 0.07 -0.75 4.13 3.58 3ktaD1 VAL 1132 HB -0.01 -0.05 0.00 -0.04 2.12 2.02 3ktaD1 VAL 1132 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 3ktaD1 VAL 1132 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 3ktaD1 ALA 1135 HA 0.00 -0.06 0.26 -0.75 4.34 3.79 3ktaD1 ALA 1135 HB3 -0.01 -0.02 -0.30 -0.04 1.41 1.05 3ktaD1 ASN 1136 H -0.00 0.20 0.21 -0.55 8.53 8.38 3ktaD1 ASN 1136 HA -0.00 0.23 0.89 -0.75 4.76 5.12 3ktaD1 ASN 1136 HB2 -0.02 0.00 0.09 -0.04 2.88 2.91 3ktaD1 ASN 1136 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.91 3ktaD1 ASN 1136 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 3ktaD1 ASN 1136 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 3ktaD1 ALA 1137 H 0.01 0.14 -0.25 -0.55 8.40 7.75 3ktaD1 ALA 1137 HA 0.02 0.05 0.52 -0.75 4.34 4.18 3ktaD1 ALA 1137 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 3ktaD1 ASP 1138 H 0.03 0.11 0.21 -0.55 8.40 8.21 3ktaD1 ASP 1138 HA 0.02 0.14 0.60 -0.75 4.63 4.63 3ktaD1 ASP 1138 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 3ktaD1 ASP 1138 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 3ktaD1 LYS 1139 H 0.03 0.15 0.07 -0.55 8.42 8.11 3ktaD1 LYS 1139 HA 0.01 0.18 0.72 -0.75 4.32 4.49 3ktaD1 LYS 1139 HB2 0.02 -0.02 0.00 -0.04 1.87 1.83 3ktaD1 LYS 1139 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3ktaD1 LYS 1139 HG2 0.02 -0.04 -0.38 -0.04 1.46 1.02 3ktaD1 LYS 1139 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 3ktaD1 LYS 1139 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 3ktaD1 LYS 1139 HD3 0.01 0.29 0.21 -0.04 1.68 2.15 3ktaD1 LYS 1139 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3ktaD1 LYS 1139 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3ktaD1 ILE 1140 H 0.01 0.26 0.15 -0.55 8.25 8.12 3ktaD1 ILE 1140 HA 0.02 0.18 0.90 -0.75 4.18 4.52 3ktaD1 ILE 1140 HB 0.01 0.08 0.04 -0.04 1.89 1.99 3ktaD1 ILE 1140 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 3ktaD1 ILE 1140 HG13 0.01 -0.08 -0.48 -0.04 1.21 0.63 3ktaD1 ILE 1140 HG23 0.02 0.00 -0.13 -0.04 0.93 0.77 3ktaD1 ILE 1140 HD13 0.01 0.00 -0.19 -0.04 0.88 0.67 3ktaD1 ILE 1141 H 0.02 0.23 0.15 -0.55 8.25 8.10 3ktaD1 ILE 1141 HA 0.01 0.21 1.03 -0.75 4.18 4.68 3ktaD1 ILE 1141 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 3ktaD1 ILE 1141 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 3ktaD1 ILE 1141 HG13 0.01 -0.07 -0.24 -0.04 1.21 0.86 3ktaD1 ILE 1141 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 3ktaD1 ILE 1141 HD13 0.00 0.00 -0.07 -0.04 0.88 0.78 3ktaD1 GLY 1142 H 0.01 0.74 0.31 -0.55 8.43 8.95 3ktaD1 GLY 1142 HA2 0.01 0.14 0.87 -0.51 4.01 4.52 3ktaD1 GLY 1142 HA3 0.01 0.01 0.25 -0.51 4.01 3.76 3ktaD1 VAL 1143 H 0.01 0.20 0.18 -0.55 8.24 8.09 3ktaD1 VAL 1143 HA 0.01 0.35 1.11 -0.75 4.13 4.84 3ktaD1 VAL 1143 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 3ktaD1 VAL 1143 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 3ktaD1 VAL 1143 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 3ktaD1 SER 1144 H 0.00 0.65 0.27 -0.55 8.46 8.83 3ktaD1 SER 1144 HA 0.01 0.19 0.54 -0.75 4.49 4.48 3ktaD1 SER 1144 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 3ktaD1 SER 1144 HB3 0.00 0.04 -0.16 -0.04 3.93 3.77 3ktaD1 ARG 1146 HA 0.00 -0.12 0.29 -0.75 4.34 3.76 3ktaD1 ARG 1146 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 3ktaD1 ARG 1146 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 3ktaD1 ARG 1146 HG2 0.00 0.01 -0.24 -0.04 1.67 1.40 3ktaD1 ARG 1146 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 3ktaD1 ARG 1146 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 3ktaD1 ARG 1146 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 3ktaD1 ASP 1147 H 0.00 0.09 0.11 -0.55 8.40 8.06 3ktaD1 ASP 1147 HA 0.00 -0.01 0.34 -0.75 4.63 4.21 3ktaD1 ASP 1147 HB2 0.00 0.17 -0.14 -0.04 2.71 2.70 3ktaD1 ASP 1147 HB3 0.00 -0.01 0.20 -0.04 2.70 2.86 3ktaD1 GLY 1148 H 0.00 0.05 -0.28 -0.55 8.43 7.66 3ktaD1 GLY 1148 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 3ktaD1 GLY 1148 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 3ktaD1 VAL 1149 H 0.00 0.58 -0.44 -0.55 8.24 7.83 3ktaD1 VAL 1149 HA 0.00 0.08 0.99 -0.75 4.13 4.45 3ktaD1 VAL 1149 HB 0.00 0.11 0.10 -0.04 2.12 2.29 3ktaD1 VAL 1149 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 3ktaD1 VAL 1149 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 3ktaD1 SER 1150 H 0.00 0.06 0.12 -0.55 8.46 8.10 3ktaD1 SER 1150 HA 0.00 0.30 0.66 -0.75 4.49 4.71 3ktaD1 SER 1150 HB2 0.00 -0.06 0.07 -0.04 3.95 3.93 3ktaD1 SER 1150 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 3ktaD1 LYS 1151 H 0.00 0.65 0.37 -0.55 8.42 8.88 3ktaD1 LYS 1151 HA 0.00 0.09 0.55 -0.75 4.32 4.21 3ktaD1 LYS 1151 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 3ktaD1 LYS 1151 HB3 0.00 0.09 -0.10 -0.04 1.79 1.74 3ktaD1 LYS 1151 HG2 0.00 0.09 -0.04 -0.04 1.46 1.47 3ktaD1 LYS 1151 HG3 0.00 -0.05 -0.32 -0.04 1.46 1.06 3ktaD1 LYS 1151 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 3ktaD1 LYS 1151 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 3ktaD1 LYS 1151 HE2 0.00 0.01 -0.13 -0.04 2.99 2.83 3ktaD1 LYS 1151 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.78 3ktaD1 VAL 1152 H -0.00 0.18 0.19 -0.55 8.24 8.06 3ktaD1 VAL 1152 HA 0.00 0.47 1.20 -0.75 4.13 5.05 3ktaD1 VAL 1152 HB 0.00 0.02 0.03 -0.04 2.12 2.13 3ktaD1 VAL 1152 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 3ktaD1 VAL 1152 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 3ktaD1 VAL 1153 H 0.00 0.55 0.37 -0.55 8.24 8.61 3ktaD1 VAL 1153 HA 0.00 0.14 0.71 -0.75 4.13 4.22 3ktaD1 VAL 1153 HB 0.00 0.03 0.10 -0.04 2.12 2.21 3ktaD1 VAL 1153 HG13 0.00 -0.00 -0.24 -0.04 0.97 0.69 3ktaD1 VAL 1153 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 3ktaD1 SER 1154 H 0.00 0.14 0.17 -0.55 8.46 8.23 3ktaD1 SER 1154 HA 0.00 0.22 0.97 -0.75 4.49 4.94 3ktaD1 SER 1154 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 3ktaD1 SER 1154 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 3ktaD1 LEU 1155 H 0.01 0.68 0.28 -0.55 8.37 8.79 3ktaD1 LEU 1155 HA 0.00 0.13 0.96 -0.75 4.35 4.69 3ktaD1 LEU 1155 HB2 0.01 0.00 -0.12 -0.04 1.64 1.49 3ktaD1 LEU 1155 HB3 0.01 0.04 -0.11 -0.04 1.64 1.54 3ktaD1 LEU 1155 HG 0.01 -0.04 -0.30 -0.04 1.64 1.26 3ktaD1 LEU 1155 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 3ktaD1 LEU 1155 HD23 0.00 0.02 -0.19 -0.04 0.89 0.68 3ktaD1 SER 1156 H 0.00 0.09 0.14 -0.55 8.46 8.15 3ktaD1 SER 1156 HA 0.01 0.21 0.73 -0.75 4.49 4.68 3ktaD1 SER 1156 HB2 0.00 -0.01 0.16 -0.04 3.95 4.07 3ktaD1 SER 1156 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 3ktaD1 LEU 1157 H 0.00 0.21 0.14 -0.55 8.37 8.18 3ktaD1 LEU 1157 HA 0.01 0.13 0.45 -0.75 4.35 4.18 3ktaD1 LEU 1157 HB2 0.00 -0.09 0.13 -0.04 1.64 1.65 3ktaD1 LEU 1157 HB3 0.00 0.06 -0.00 -0.04 1.64 1.66 3ktaD1 LEU 1157 HG 0.01 -0.03 0.09 -0.04 1.64 1.66 3ktaD1 LEU 1157 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3ktaD1 LEU 1157 HD23 0.01 0.04 0.03 -0.04 0.89 0.92 3ktaD1 GLU 1158 H 0.00 0.02 -0.16 -0.55 8.60 7.92 3ktaD1 GLU 1158 HA 0.00 0.13 0.34 -0.75 4.29 4.01 3ktaD1 GLU 1158 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 3ktaD1 GLU 1158 HB3 0.00 -0.09 0.07 -0.04 1.99 1.94 3ktaD1 GLU 1158 HG2 0.00 0.03 -0.25 -0.04 2.34 2.08 3ktaD1 GLU 1158 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 3ktaD1 LYS 1159 H 0.00 -0.04 -0.22 -0.55 8.42 7.60 3ktaD1 LYS 1159 HA 0.00 0.09 0.43 -0.75 4.32 4.09 3ktaD1 LYS 1159 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 3ktaD1 LYS 1159 HB3 0.00 0.04 -0.03 -0.04 1.79 1.75 3ktaD1 LYS 1159 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 3ktaD1 LYS 1159 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 3ktaD1 LYS 1159 HD2 0.00 0.06 0.02 -0.04 1.69 1.73 3ktaD1 LYS 1159 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 3ktaD1 LYS 1159 HE2 0.00 -0.01 0.11 -0.04 2.99 3.06 3ktaD1 LYS 1159 HE3 0.00 -0.11 0.21 -0.04 2.99 3.05 3ktaD1 ALA 1160 H 0.01 0.48 -0.31 -0.55 8.40 8.03 3ktaD1 ALA 1160 HA 0.01 -0.00 0.29 -0.75 4.34 3.87 3ktaD1 ALA 1160 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3ktaD1 LYS 1162 HA 0.00 -0.11 0.36 -0.75 4.32 3.81 3ktaD1 LYS 1162 HB2 0.00 0.09 0.09 -0.04 1.87 2.01 3ktaD1 LYS 1162 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 3ktaD1 LYS 1162 HG2 0.00 -0.07 0.10 -0.04 1.46 1.45 3ktaD1 LYS 1162 HG3 0.00 0.38 0.17 -0.04 1.46 1.98 3ktaD1 LYS 1162 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 3ktaD1 LYS 1162 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3ktaD1 LYS 1162 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3ktaD1 LYS 1162 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 3ktaD1 ILE 1163 H 0.00 0.60 -0.89 -0.55 8.25 7.42 3ktaD1 ILE 1163 HA 0.00 -0.01 0.51 -0.75 4.18 3.93 3ktaD1 ILE 1163 HB 0.01 0.13 0.14 -0.04 1.89 2.13 3ktaD1 ILE 1163 HG12 0.01 -0.06 0.01 -0.04 1.49 1.40 3ktaD1 ILE 1163 HG13 0.00 0.06 -0.02 -0.04 1.21 1.21 3ktaD1 ILE 1163 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3ktaD1 ILE 1163 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3ktaD1 LEU 1164 H 0.01 0.59 0.27 -0.55 8.37 8.69 3ktaD1 LEU 1164 HA 0.01 0.06 0.46 -0.75 4.35 4.12 3ktaD1 LEU 1164 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 3ktaD1 LEU 1164 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 3ktaD1 LEU 1164 HG 0.01 0.22 0.06 -0.04 1.64 1.88 3ktaD1 LEU 1164 HD13 0.01 0.01 -0.30 -0.04 0.93 0.60 3ktaD1 LEU 1164 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 3ktaD1 GLU 1165 H 0.00 0.17 -0.27 -0.55 8.60 7.96 3ktaD1 GLU 1165 HA 0.00 0.04 0.50 -0.75 4.29 4.08 3ktaD1 GLU 1165 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 3ktaD1 GLU 1165 HB3 0.00 0.12 0.16 -0.04 1.99 2.22 3ktaD1 GLU 1165 HG2 0.00 -0.00 -0.14 -0.04 2.34 2.16 3ktaD1 GLU 1165 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 3ktaD1 GLU 1166 H 0.00 0.57 -0.00 -0.55 8.60 8.62 3ktaD1 GLU 1166 HA 0.00 -0.03 0.38 -0.75 4.29 3.88 3ktaD1 GLU 1166 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 3ktaD1 GLU 1166 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 3ktaD1 GLU 1166 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 3ktaD1 GLU 1166 HG3 0.00 0.23 0.16 -0.04 2.34 2.69 3ktaD1 ILE 1167 H 0.00 0.44 -0.35 -0.55 8.25 7.80 3ktaD1 ILE 1167 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 3ktaD1 ILE 1167 HB 0.00 0.11 0.18 -0.04 1.89 2.14 3ktaD1 ILE 1167 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 3ktaD1 ILE 1167 HG13 0.01 0.15 0.12 -0.04 1.21 1.44 3ktaD1 ILE 1167 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.80 3ktaD1 ILE 1167 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 3ktaD1 ARG 1168 H 0.00 0.44 -0.16 -0.55 8.46 8.20 3ktaD1 ARG 1168 HA 0.00 0.00 0.57 -0.75 4.34 4.16 3ktaD1 ARG 1168 HB2 0.00 0.12 0.23 -0.04 1.90 2.21 3ktaD1 ARG 1168 HB3 0.00 -0.10 0.06 -0.04 1.80 1.72 3ktaD1 ARG 1168 HG2 0.00 -0.06 0.08 -0.04 1.67 1.65 3ktaD1 ARG 1168 HG3 0.00 0.19 0.13 -0.04 1.67 1.95 3ktaD1 ARG 1168 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 3ktaD1 ARG 1168 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 3ktaD1 LYS 1169 H 0.00 0.39 -0.30 -0.55 8.42 7.96 3ktaD1 LYS 1169 HA 0.00 0.03 0.28 -0.75 4.32 3.88 3ktaD1 LYS 1169 HB2 0.00 0.14 0.12 -0.04 1.87 2.09 3ktaD1 LYS 1169 HB3 0.00 -0.08 0.06 -0.04 1.79 1.74 3ktaD1 LYS 1169 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 3ktaD1 LYS 1169 HG3 0.00 0.14 -0.14 -0.04 1.46 1.41 3ktaD1 LYS 1169 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 3ktaD1 LYS 1169 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3ktaD1 LYS 1169 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 3ktaD1 LYS 1169 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89