data_11049_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 11049
_Entry.PDB_ID 2RND
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 10
_Entity_delta_chem_shifts.Best_conformer 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 1 . 1 1 1 A 2 2 ALA H H 2 8.685 7.720 0.965 1
1 2 . 1 1 1 A 2 2 ALA HA H 2 4.248 4.531 -0.283 1
1 6 . 1 1 1 A 2 2 ALA N N 2 126.556 122.668 3.888 1
1 7 . 1 1 1 A 3 3 GLU H H 3 8.498 9.040 -0.542 1
1 8 . 1 1 1 A 3 3 GLU HA H 3 4.176 4.494 -0.318 1
1 13 . 1 1 1 A 3 3 GLU N N 3 120.184 124.898 -4.714 1
1 14 . 1 1 1 A 4 4 MET H H 4 8.508 8.073 0.435 1
1 15 . 1 1 1 A 4 4 MET HA H 4 4.392 4.748 -0.356 1
1 20 . 1 1 1 A 4 4 MET N N 4 121.618 121.914 -0.296 1
1 21 . 1 1 1 A 5 5 GLY H H 5 8.426 8.213 0.213 1
1 22 . 1 1 1 A 5 5 GLY HA2 H 5 3.909 3.836 0.073 1
1 23 . 1 1 1 A 5 5 GLY HA3 H 5 3.908 3.836 0.072 1
1 24 . 1 1 1 A 5 5 GLY N N 5 109.499 107.602 1.897 1
1 25 . 1 1 1 A 6 6 SER H H 6 8.267 7.886 0.381 1
1 26 . 1 1 1 A 6 6 SER HA H 6 4.339 4.214 0.125 1
1 29 . 1 1 1 A 6 6 SER N N 6 115.882 110.836 5.046 1
1 30 . 1 1 1 A 7 7 LYS H H 7 8.386 8.541 -0.155 1
1 31 . 1 1 1 A 7 7 LYS HA H 7 4.225 4.549 -0.324 1
1 40 . 1 1 1 A 7 7 LYS N N 7 122.478 123.242 -0.764 1
1 41 . 1 1 1 A 8 8 GLY H H 8 8.296 7.917 0.379 1
1 42 . 1 1 1 A 8 8 GLY HA2 H 8 3.912 4.130 -0.218 1
1 43 . 1 1 1 A 8 8 GLY HA3 H 8 3.856 4.130 -0.274 1
1 44 . 1 1 1 A 8 8 GLY N N 8 108.556 107.759 0.797 1
1 45 . 1 1 1 A 9 9 VAL H H 9 8.036 8.117 -0.081 1
1 46 . 1 1 1 A 9 9 VAL HA H 9 3.914 3.753 0.161 1
1 54 . 1 1 1 A 9 9 VAL N N 9 120.540 119.422 1.118 1
1 55 . 1 1 1 A 10 10 THR H H 10 7.730 7.963 -0.233 1
1 56 . 1 1 1 A 10 10 THR HA H 10 4.224 3.983 0.241 1
1 61 . 1 1 1 A 10 10 THR N N 10 116.338 116.747 -0.409 1
1 62 . 1 1 1 A 11 11 ALA H H 11 8.781 8.127 0.654 1
1 63 . 1 1 1 A 11 11 ALA HA H 11 4.005 4.087 -0.082 1
1 67 . 1 1 1 A 11 11 ALA N N 11 124.559 122.780 1.779 1
1 68 . 1 1 1 A 12 12 GLY H H 12 8.442 7.820 0.622 1
1 69 . 1 1 1 A 12 12 GLY HA2 H 12 3.899 3.999 -0.100 1
1 70 . 1 1 1 A 12 12 GLY HA3 H 12 3.765 3.999 -0.234 1
1 71 . 1 1 1 A 12 12 GLY N N 12 105.667 106.213 -0.546 1
1 72 . 1 1 1 A 13 13 LYS H H 13 7.926 7.744 0.182 1
1 73 . 1 1 1 A 13 13 LYS HA H 13 4.145 3.979 0.166 1
1 80 . 1 1 1 A 13 13 LYS N N 13 121.991 121.047 0.944 1
1 81 . 1 1 1 A 14 14 ILE H H 14 8.055 7.363 0.692 1
1 82 . 1 1 1 A 14 14 ILE HA H 14 3.764 3.729 0.035 1
1 92 . 1 1 1 A 14 14 ILE N N 14 120.540 117.735 2.805 1
1 93 . 1 1 1 A 15 15 ALA H H 15 8.535 8.081 0.454 1
1 94 . 1 1 1 A 15 15 ALA HA H 15 3.920 3.990 -0.070 1
1 98 . 1 1 1 A 15 15 ALA N N 15 122.578 124.998 -2.420 1
1 99 . 1 1 1 A 16 16 SER H H 16 8.154 8.252 -0.098 1
1 100 . 1 1 1 A 16 16 SER HA H 16 4.185 4.105 0.080 1
1 103 . 1 1 1 A 16 16 SER N N 16 112.609 113.361 -0.752 1
1 104 . 1 1 1 A 17 17 ASN H H 17 7.984 7.662 0.322 1
1 105 . 1 1 1 A 17 17 ASN HA H 17 4.457 4.603 -0.146 1
1 110 . 1 1 1 A 17 17 ASN N N 17 120.008 119.922 0.086 1
1 112 . 1 1 1 A 18 18 VAL H H 18 8.263 7.590 0.673 1
1 113 . 1 1 1 A 18 18 VAL HA H 18 3.569 3.842 -0.273 1
1 121 . 1 1 1 A 18 18 VAL N N 18 119.552 116.048 3.504 1
1 122 . 1 1 1 A 19 19 GLN H H 19 8.322 8.294 0.028 1
1 123 . 1 1 1 A 19 19 GLN HA H 19 3.822 3.932 -0.110 1
1 130 . 1 1 1 A 19 19 GLN N N 19 119.489 121.271 -1.782 1
1 132 . 1 1 1 A 20 20 LYS H H 20 7.783 7.662 0.121 1
1 133 . 1 1 1 A 20 20 LYS HA H 20 4.042 4.044 -0.002 1
1 140 . 1 1 1 A 20 20 LYS N N 20 117.865 119.120 -1.255 1
1 141 . 1 1 1 A 21 21 LYS H H 21 7.735 7.735 0.000 1
1 142 . 1 1 1 A 21 21 LYS HA H 21 4.128 4.103 0.025 1
1 149 . 1 1 1 A 21 21 LYS N N 21 118.498 118.762 -0.264 1
1 150 . 1 1 1 A 22 22 LEU H H 22 7.962 7.815 0.147 1
1 151 . 1 1 1 A 22 22 LEU HA H 22 4.214 4.123 0.091 1
1 161 . 1 1 1 A 22 22 LEU N N 22 118.736 120.611 -1.875 1
1 162 . 1 1 1 A 23 23 THR H H 23 8.124 7.840 0.284 1
1 163 . 1 1 1 A 23 23 THR HA H 23 4.109 3.886 0.223 1
1 168 . 1 1 1 A 23 23 THR N N 23 114.112 115.916 -1.804 1
1 169 . 1 1 1 A 24 24 ARG H H 24 7.735 7.796 -0.061 1
1 170 . 1 1 1 A 24 24 ARG HA H 24 4.129 3.949 0.180 1
1 178 . 1 1 1 A 24 24 ARG N N 24 118.498 119.451 -0.953 1
1 180 . 1 1 1 A 25 25 ALA H H 25 8.158 7.687 0.471 1
1 181 . 1 1 1 A 25 25 ALA HA H 25 4.016 4.110 -0.094 1
1 185 . 1 1 1 A 25 25 ALA N N 25 121.452 121.808 -0.356 1
1 186 . 1 1 1 A 26 26 GLN H H 26 8.083 8.410 -0.327 1
1 187 . 1 1 1 A 26 26 GLN HA H 26 3.853 4.023 -0.170 1
1 194 . 1 1 1 A 26 26 GLN N N 26 117.222 118.535 -1.313 1
1 196 . 1 1 1 A 27 27 GLU H H 27 8.091 8.157 -0.066 1
1 197 . 1 1 1 A 27 27 GLU HA H 27 3.900 4.103 -0.203 1
1 202 . 1 1 1 A 27 27 GLU N N 27 118.736 119.254 -0.518 1
1 203 . 1 1 1 A 28 28 LYS H H 28 7.873 7.825 0.048 1
1 204 . 1 1 1 A 28 28 LYS HA H 28 4.053 4.041 0.012 1
1 213 . 1 1 1 A 28 28 LYS N N 28 117.876 119.864 -1.988 1
1 214 . 1 1 1 A 29 29 VAL H H 29 7.824 7.825 -0.001 1
1 215 . 1 1 1 A 29 29 VAL HA H 29 3.659 3.837 -0.178 1
1 223 . 1 1 1 A 29 29 VAL N N 29 118.301 115.760 2.541 1
1 224 . 1 1 1 A 30 30 LEU H H 30 8.016 8.014 0.002 1
1 225 . 1 1 1 A 30 30 LEU HA H 30 4.021 4.144 -0.123 1
1 234 . 1 1 1 A 30 30 LEU N N 30 119.386 122.620 -3.234 1
1 235 . 1 1 1 A 31 31 GLN H H 31 7.797 7.811 -0.014 1
1 236 . 1 1 1 A 31 31 GLN HA H 31 4.049 4.230 -0.181 1
1 243 . 1 1 1 A 31 31 GLN N N 31 116.048 118.503 -2.455 1
1 245 . 1 1 1 A 32 32 LYS H H 32 7.636 7.837 -0.201 1
1 246 . 1 1 1 A 32 32 LYS HA H 32 4.212 4.117 0.095 1
1 255 . 1 1 1 A 32 32 LYS N N 32 117.243 118.082 -0.839 1
1 256 . 1 1 1 A 33 33 LEU H H 33 7.710 8.511 -0.801 1
1 257 . 1 1 1 A 33 33 LEU HA H 33 4.139 3.903 0.236 1
1 267 . 1 1 1 A 33 33 LEU N N 33 118.498 121.006 -2.508 1
1 1 . 2 1 1 A 2 2 ALA H H 2 8.685 7.843 0.842 1
1 2 . 2 1 1 A 2 2 ALA HA H 2 4.248 4.544 -0.296 1
1 6 . 2 1 1 A 2 2 ALA N N 2 126.556 118.732 7.824 1
1 7 . 2 1 1 A 3 3 GLU H H 3 8.498 8.142 0.356 1
1 8 . 2 1 1 A 3 3 GLU HA H 3 4.176 4.682 -0.506 1
1 13 . 2 1 1 A 3 3 GLU N N 3 120.184 116.896 3.288 1
1 14 . 2 1 1 A 4 4 MET H H 4 8.508 8.345 0.163 1
1 15 . 2 1 1 A 4 4 MET HA H 4 4.392 4.412 -0.020 1
1 20 . 2 1 1 A 4 4 MET N N 4 121.618 123.873 -2.255 1
1 21 . 2 1 1 A 5 5 GLY H H 5 8.426 8.703 -0.277 1
1 22 . 2 1 1 A 5 5 GLY HA2 H 5 3.909 3.808 0.101 1
1 23 . 2 1 1 A 5 5 GLY HA3 H 5 3.908 3.808 0.100 1
1 24 . 2 1 1 A 5 5 GLY N N 5 109.499 111.488 -1.989 1
1 25 . 2 1 1 A 6 6 SER H H 6 8.267 7.924 0.343 1
1 26 . 2 1 1 A 6 6 SER HA H 6 4.339 4.613 -0.274 1
1 29 . 2 1 1 A 6 6 SER N N 6 115.882 117.093 -1.211 1
1 30 . 2 1 1 A 7 7 LYS H H 7 8.386 8.505 -0.119 1
1 31 . 2 1 1 A 7 7 LYS HA H 7 4.225 4.557 -0.332 1
1 40 . 2 1 1 A 7 7 LYS N N 7 122.478 121.162 1.316 1
1 41 . 2 1 1 A 8 8 GLY H H 8 8.296 7.524 0.772 1
1 42 . 2 1 1 A 8 8 GLY HA2 H 8 3.912 4.049 -0.137 1
1 43 . 2 1 1 A 8 8 GLY HA3 H 8 3.856 4.049 -0.193 1
1 44 . 2 1 1 A 8 8 GLY N N 8 108.556 108.372 0.184 1
1 45 . 2 1 1 A 9 9 VAL H H 9 8.036 8.014 0.022 1
1 46 . 2 1 1 A 9 9 VAL HA H 9 3.914 3.813 0.101 1
1 54 . 2 1 1 A 9 9 VAL N N 9 120.540 119.143 1.397 1
1 55 . 2 1 1 A 10 10 THR H H 10 7.730 7.583 0.147 1
1 56 . 2 1 1 A 10 10 THR HA H 10 4.224 4.232 -0.008 1
1 61 . 2 1 1 A 10 10 THR N N 10 116.338 113.917 2.421 1
1 62 . 2 1 1 A 11 11 ALA H H 11 8.781 8.312 0.469 1
1 63 . 2 1 1 A 11 11 ALA HA H 11 4.005 4.082 -0.077 1
1 67 . 2 1 1 A 11 11 ALA N N 11 124.559 123.687 0.872 1
1 68 . 2 1 1 A 12 12 GLY H H 12 8.442 7.975 0.467 1
1 69 . 2 1 1 A 12 12 GLY HA2 H 12 3.899 3.994 -0.095 1
1 70 . 2 1 1 A 12 12 GLY HA3 H 12 3.765 3.994 -0.229 1
1 71 . 2 1 1 A 12 12 GLY N N 12 105.667 106.433 -0.766 1
1 72 . 2 1 1 A 13 13 LYS H H 13 7.926 7.899 0.027 1
1 73 . 2 1 1 A 13 13 LYS HA H 13 4.145 3.970 0.175 1
1 80 . 2 1 1 A 13 13 LYS N N 13 121.991 120.938 1.053 1
1 81 . 2 1 1 A 14 14 ILE H H 14 8.055 7.849 0.206 1
1 82 . 2 1 1 A 14 14 ILE HA H 14 3.764 3.743 0.021 1
1 92 . 2 1 1 A 14 14 ILE N N 14 120.540 117.767 2.773 1
1 93 . 2 1 1 A 15 15 ALA H H 15 8.535 8.236 0.299 1
1 94 . 2 1 1 A 15 15 ALA HA H 15 3.920 4.003 -0.083 1
1 98 . 2 1 1 A 15 15 ALA N N 15 122.578 125.000 -2.422 1
1 99 . 2 1 1 A 16 16 SER H H 16 8.154 8.102 0.052 1
1 100 . 2 1 1 A 16 16 SER HA H 16 4.185 4.148 0.037 1
1 103 . 2 1 1 A 16 16 SER N N 16 112.609 112.861 -0.252 1
1 104 . 2 1 1 A 17 17 ASN H H 17 7.984 7.683 0.301 1
1 105 . 2 1 1 A 17 17 ASN HA H 17 4.457 4.601 -0.144 1
1 110 . 2 1 1 A 17 17 ASN N N 17 120.008 120.330 -0.322 1
1 112 . 2 1 1 A 18 18 VAL H H 18 8.263 7.545 0.718 1
1 113 . 2 1 1 A 18 18 VAL HA H 18 3.569 3.850 -0.281 1
1 121 . 2 1 1 A 18 18 VAL N N 18 119.552 116.033 3.519 1
1 122 . 2 1 1 A 19 19 GLN H H 19 8.322 8.390 -0.068 1
1 123 . 2 1 1 A 19 19 GLN HA H 19 3.822 3.932 -0.110 1
1 130 . 2 1 1 A 19 19 GLN N N 19 119.489 121.305 -1.816 1
1 132 . 2 1 1 A 20 20 LYS H H 20 7.783 7.677 0.106 1
1 133 . 2 1 1 A 20 20 LYS HA H 20 4.042 4.027 0.015 1
1 140 . 2 1 1 A 20 20 LYS N N 20 117.865 119.626 -1.761 1
1 141 . 2 1 1 A 21 21 LYS H H 21 7.735 8.066 -0.331 1
1 142 . 2 1 1 A 21 21 LYS HA H 21 4.128 4.124 0.004 1
1 149 . 2 1 1 A 21 21 LYS N N 21 118.498 118.207 0.291 1
1 150 . 2 1 1 A 22 22 LEU H H 22 7.962 7.523 0.439 1
1 151 . 2 1 1 A 22 22 LEU HA H 22 4.214 4.217 -0.003 1
1 161 . 2 1 1 A 22 22 LEU N N 22 118.736 120.608 -1.872 1
1 162 . 2 1 1 A 23 23 THR H H 23 8.124 7.948 0.176 1
1 163 . 2 1 1 A 23 23 THR HA H 23 4.109 3.865 0.244 1
1 168 . 2 1 1 A 23 23 THR N N 23 114.112 115.256 -1.144 1
1 169 . 2 1 1 A 24 24 ARG H H 24 7.735 8.240 -0.505 1
1 170 . 2 1 1 A 24 24 ARG HA H 24 4.129 3.942 0.187 1
1 178 . 2 1 1 A 24 24 ARG N N 24 118.498 120.021 -1.523 1
1 180 . 2 1 1 A 25 25 ALA H H 25 8.158 7.979 0.179 1
1 181 . 2 1 1 A 25 25 ALA HA H 25 4.016 4.108 -0.092 1
1 185 . 2 1 1 A 25 25 ALA N N 25 121.452 121.709 -0.257 1
1 186 . 2 1 1 A 26 26 GLN H H 26 8.083 8.394 -0.311 1
1 187 . 2 1 1 A 26 26 GLN HA H 26 3.853 3.997 -0.144 1
1 194 . 2 1 1 A 26 26 GLN N N 26 117.222 118.625 -1.403 1
1 196 . 2 1 1 A 27 27 GLU H H 27 8.091 8.291 -0.200 1
1 197 . 2 1 1 A 27 27 GLU HA H 27 3.900 4.120 -0.220 1
1 202 . 2 1 1 A 27 27 GLU N N 27 118.736 119.084 -0.348 1
1 203 . 2 1 1 A 28 28 LYS H H 28 7.873 7.816 0.057 1
1 204 . 2 1 1 A 28 28 LYS HA H 28 4.053 4.056 -0.003 1
1 213 . 2 1 1 A 28 28 LYS N N 28 117.876 119.911 -2.035 1
1 214 . 2 1 1 A 29 29 VAL H H 29 7.824 7.370 0.454 1
1 215 . 2 1 1 A 29 29 VAL HA H 29 3.659 3.839 -0.180 1
1 223 . 2 1 1 A 29 29 VAL N N 29 118.301 116.083 2.218 1
1 224 . 2 1 1 A 30 30 LEU H H 30 8.016 8.041 -0.025 1
1 225 . 2 1 1 A 30 30 LEU HA H 30 4.021 4.150 -0.129 1
1 234 . 2 1 1 A 30 30 LEU N N 30 119.386 121.966 -2.580 1
1 235 . 2 1 1 A 31 31 GLN H H 31 7.797 7.632 0.165 1
1 236 . 2 1 1 A 31 31 GLN HA H 31 4.049 4.262 -0.213 1
1 243 . 2 1 1 A 31 31 GLN N N 31 116.048 118.014 -1.966 1
1 245 . 2 1 1 A 32 32 LYS H H 32 7.636 7.854 -0.218 1
1 246 . 2 1 1 A 32 32 LYS HA H 32 4.212 4.296 -0.084 1
1 255 . 2 1 1 A 32 32 LYS N N 32 117.243 117.183 0.060 1
1 256 . 2 1 1 A 33 33 LEU H H 33 7.710 8.142 -0.432 1
1 257 . 2 1 1 A 33 33 LEU HA H 33 4.139 4.379 -0.240 1
1 267 . 2 1 1 A 33 33 LEU N N 33 118.498 119.813 -1.315 1
1 1 . 3 1 1 A 2 2 ALA H H 2 8.685 8.129 0.556 1
1 2 . 3 1 1 A 2 2 ALA HA H 2 4.248 4.421 -0.173 1
1 6 . 3 1 1 A 2 2 ALA N N 2 126.556 120.894 5.662 1
1 7 . 3 1 1 A 3 3 GLU H H 3 8.498 7.732 0.766 1
1 8 . 3 1 1 A 3 3 GLU HA H 3 4.176 4.812 -0.636 1
1 13 . 3 1 1 A 3 3 GLU N N 3 120.184 120.076 0.108 1
1 14 . 3 1 1 A 4 4 MET H H 4 8.508 8.964 -0.456 1
1 15 . 3 1 1 A 4 4 MET HA H 4 4.392 4.899 -0.507 1
1 20 . 3 1 1 A 4 4 MET N N 4 121.618 125.164 -3.546 1
1 21 . 3 1 1 A 5 5 GLY H H 5 8.426 8.472 -0.046 1
1 22 . 3 1 1 A 5 5 GLY HA2 H 5 3.909 4.197 -0.288 1
1 23 . 3 1 1 A 5 5 GLY HA3 H 5 3.908 4.197 -0.289 1
1 24 . 3 1 1 A 5 5 GLY N N 5 109.499 113.364 -3.865 1
1 25 . 3 1 1 A 6 6 SER H H 6 8.267 8.424 -0.157 1
1 26 . 3 1 1 A 6 6 SER HA H 6 4.339 4.803 -0.464 1
1 29 . 3 1 1 A 6 6 SER N N 6 115.882 118.524 -2.642 1
1 30 . 3 1 1 A 7 7 LYS H H 7 8.386 8.488 -0.102 1
1 31 . 3 1 1 A 7 7 LYS HA H 7 4.225 4.531 -0.306 1
1 40 . 3 1 1 A 7 7 LYS N N 7 122.478 126.883 -4.405 1
1 41 . 3 1 1 A 8 8 GLY H H 8 8.296 8.537 -0.241 1
1 42 . 3 1 1 A 8 8 GLY HA2 H 8 3.912 3.918 -0.006 1
1 43 . 3 1 1 A 8 8 GLY HA3 H 8 3.856 3.918 -0.062 1
1 44 . 3 1 1 A 8 8 GLY N N 8 108.556 114.508 -5.952 1
1 45 . 3 1 1 A 9 9 VAL H H 9 8.036 7.973 0.063 1
1 46 . 3 1 1 A 9 9 VAL HA H 9 3.914 3.760 0.154 1
1 54 . 3 1 1 A 9 9 VAL N N 9 120.540 117.915 2.625 1
1 55 . 3 1 1 A 10 10 THR H H 10 7.730 7.583 0.147 1
1 56 . 3 1 1 A 10 10 THR HA H 10 4.224 4.233 -0.009 1
1 61 . 3 1 1 A 10 10 THR N N 10 116.338 114.306 2.032 1
1 62 . 3 1 1 A 11 11 ALA H H 11 8.781 8.258 0.523 1
1 63 . 3 1 1 A 11 11 ALA HA H 11 4.005 4.099 -0.094 1
1 67 . 3 1 1 A 11 11 ALA N N 11 124.559 123.626 0.933 1
1 68 . 3 1 1 A 12 12 GLY H H 12 8.442 7.742 0.700 1
1 69 . 3 1 1 A 12 12 GLY HA2 H 12 3.899 3.993 -0.094 1
1 70 . 3 1 1 A 12 12 GLY HA3 H 12 3.765 3.994 -0.229 1
1 71 . 3 1 1 A 12 12 GLY N N 12 105.667 106.429 -0.762 1
1 72 . 3 1 1 A 13 13 LYS H H 13 7.926 7.899 0.027 1
1 73 . 3 1 1 A 13 13 LYS HA H 13 4.145 3.969 0.176 1
1 80 . 3 1 1 A 13 13 LYS N N 13 121.991 120.901 1.090 1
1 81 . 3 1 1 A 14 14 ILE H H 14 8.055 7.820 0.235 1
1 82 . 3 1 1 A 14 14 ILE HA H 14 3.764 3.723 0.041 1
1 92 . 3 1 1 A 14 14 ILE N N 14 120.540 117.748 2.792 1
1 93 . 3 1 1 A 15 15 ALA H H 15 8.535 8.230 0.305 1
1 94 . 3 1 1 A 15 15 ALA HA H 15 3.920 3.990 -0.070 1
1 98 . 3 1 1 A 15 15 ALA N N 15 122.578 125.017 -2.439 1
1 99 . 3 1 1 A 16 16 SER H H 16 8.154 8.220 -0.066 1
1 100 . 3 1 1 A 16 16 SER HA H 16 4.185 4.101 0.084 1
1 103 . 3 1 1 A 16 16 SER N N 16 112.609 113.245 -0.636 1
1 104 . 3 1 1 A 17 17 ASN H H 17 7.984 7.749 0.235 1
1 105 . 3 1 1 A 17 17 ASN HA H 17 4.457 4.510 -0.053 1
1 110 . 3 1 1 A 17 17 ASN N N 17 120.008 119.962 0.046 1
1 112 . 3 1 1 A 18 18 VAL H H 18 8.263 7.660 0.603 1
1 113 . 3 1 1 A 18 18 VAL HA H 18 3.569 3.852 -0.283 1
1 121 . 3 1 1 A 18 18 VAL N N 18 119.552 116.691 2.861 1
1 122 . 3 1 1 A 19 19 GLN H H 19 8.322 8.301 0.021 1
1 123 . 3 1 1 A 19 19 GLN HA H 19 3.822 3.951 -0.129 1
1 130 . 3 1 1 A 19 19 GLN N N 19 119.489 121.269 -1.780 1
1 132 . 3 1 1 A 20 20 LYS H H 20 7.783 7.642 0.141 1
1 133 . 3 1 1 A 20 20 LYS HA H 20 4.042 4.025 0.017 1
1 140 . 3 1 1 A 20 20 LYS N N 20 117.865 119.290 -1.425 1
1 141 . 3 1 1 A 21 21 LYS H H 21 7.735 7.886 -0.151 1
1 142 . 3 1 1 A 21 21 LYS HA H 21 4.128 4.164 -0.036 1
1 149 . 3 1 1 A 21 21 LYS N N 21 118.498 118.384 0.114 1
1 150 . 3 1 1 A 22 22 LEU H H 22 7.962 7.521 0.441 1
1 151 . 3 1 1 A 22 22 LEU HA H 22 4.214 4.243 -0.029 1
1 161 . 3 1 1 A 22 22 LEU N N 22 118.736 118.322 0.414 1
1 162 . 3 1 1 A 23 23 THR H H 23 8.124 8.182 -0.058 1
1 163 . 3 1 1 A 23 23 THR HA H 23 4.109 3.875 0.234 1
1 168 . 3 1 1 A 23 23 THR N N 23 114.112 115.483 -1.371 1
1 169 . 3 1 1 A 24 24 ARG H H 24 7.735 7.724 0.011 1
1 170 . 3 1 1 A 24 24 ARG HA H 24 4.129 3.949 0.180 1
1 178 . 3 1 1 A 24 24 ARG N N 24 118.498 120.023 -1.525 1
1 180 . 3 1 1 A 25 25 ALA H H 25 8.158 8.009 0.149 1
1 181 . 3 1 1 A 25 25 ALA HA H 25 4.016 4.114 -0.098 1
1 185 . 3 1 1 A 25 25 ALA N N 25 121.452 121.725 -0.273 1
1 186 . 3 1 1 A 26 26 GLN H H 26 8.083 8.205 -0.122 1
1 187 . 3 1 1 A 26 26 GLN HA H 26 3.853 4.099 -0.246 1
1 194 . 3 1 1 A 26 26 GLN N N 26 117.222 118.578 -1.356 1
1 196 . 3 1 1 A 27 27 GLU H H 27 8.091 8.344 -0.253 1
1 197 . 3 1 1 A 27 27 GLU HA H 27 3.900 4.114 -0.214 1
1 202 . 3 1 1 A 27 27 GLU N N 27 118.736 120.288 -1.552 1
1 203 . 3 1 1 A 28 28 LYS H H 28 7.873 7.676 0.197 1
1 204 . 3 1 1 A 28 28 LYS HA H 28 4.053 4.033 0.020 1
1 213 . 3 1 1 A 28 28 LYS N N 28 117.876 119.388 -1.512 1
1 214 . 3 1 1 A 29 29 VAL H H 29 7.824 7.458 0.366 1
1 215 . 3 1 1 A 29 29 VAL HA H 29 3.659 3.813 -0.154 1
1 223 . 3 1 1 A 29 29 VAL N N 29 118.301 115.707 2.594 1
1 224 . 3 1 1 A 30 30 LEU H H 30 8.016 8.218 -0.202 1
1 225 . 3 1 1 A 30 30 LEU HA H 30 4.021 4.162 -0.141 1
1 234 . 3 1 1 A 30 30 LEU N N 30 119.386 122.783 -3.397 1
1 235 . 3 1 1 A 31 31 GLN H H 31 7.797 7.778 0.019 1
1 236 . 3 1 1 A 31 31 GLN HA H 31 4.049 4.241 -0.192 1
1 243 . 3 1 1 A 31 31 GLN N N 31 116.048 117.910 -1.862 1
1 245 . 3 1 1 A 32 32 LYS H H 32 7.636 7.749 -0.113 1
1 246 . 3 1 1 A 32 32 LYS HA H 32 4.212 4.242 -0.030 1
1 255 . 3 1 1 A 32 32 LYS N N 32 117.243 117.468 -0.225 1
1 256 . 3 1 1 A 33 33 LEU H H 33 7.710 8.254 -0.544 1
1 257 . 3 1 1 A 33 33 LEU HA H 33 4.139 4.200 -0.061 1
1 267 . 3 1 1 A 33 33 LEU N N 33 118.498 120.035 -1.537 1
1 1 . 4 1 1 A 2 2 ALA H H 2 8.685 8.016 0.669 1
1 2 . 4 1 1 A 2 2 ALA HA H 2 4.248 4.484 -0.236 1
1 6 . 4 1 1 A 2 2 ALA N N 2 126.556 117.909 8.647 1
1 7 . 4 1 1 A 3 3 GLU H H 3 8.498 7.893 0.605 1
1 8 . 4 1 1 A 3 3 GLU HA H 3 4.176 4.502 -0.326 1
1 13 . 4 1 1 A 3 3 GLU N N 3 120.184 121.074 -0.890 1
1 14 . 4 1 1 A 4 4 MET H H 4 8.508 8.827 -0.319 1
1 15 . 4 1 1 A 4 4 MET HA H 4 4.392 4.718 -0.326 1
1 20 . 4 1 1 A 4 4 MET N N 4 121.618 125.982 -4.364 1
1 21 . 4 1 1 A 5 5 GLY H H 5 8.426 7.892 0.534 1
1 22 . 4 1 1 A 5 5 GLY HA2 H 5 3.909 3.970 -0.061 1
1 23 . 4 1 1 A 5 5 GLY HA3 H 5 3.908 3.970 -0.062 1
1 24 . 4 1 1 A 5 5 GLY N N 5 109.499 107.124 2.375 1
1 25 . 4 1 1 A 6 6 SER H H 6 8.267 8.291 -0.024 1
1 26 . 4 1 1 A 6 6 SER HA H 6 4.339 4.098 0.241 1
1 29 . 4 1 1 A 6 6 SER N N 6 115.882 116.223 -0.341 1
1 30 . 4 1 1 A 7 7 LYS H H 7 8.386 8.111 0.275 1
1 31 . 4 1 1 A 7 7 LYS HA H 7 4.225 4.015 0.210 1
1 40 . 4 1 1 A 7 7 LYS N N 7 122.478 117.694 4.784 1
1 41 . 4 1 1 A 8 8 GLY H H 8 8.296 8.304 -0.008 1
1 42 . 4 1 1 A 8 8 GLY HA2 H 8 3.912 3.979 -0.067 1
1 43 . 4 1 1 A 8 8 GLY HA3 H 8 3.856 3.979 -0.123 1
1 44 . 4 1 1 A 8 8 GLY N N 8 108.556 105.344 3.212 1
1 45 . 4 1 1 A 9 9 VAL H H 9 8.036 8.133 -0.097 1
1 46 . 4 1 1 A 9 9 VAL HA H 9 3.914 3.737 0.177 1
1 54 . 4 1 1 A 9 9 VAL N N 9 120.540 121.514 -0.974 1
1 55 . 4 1 1 A 10 10 THR H H 10 7.730 7.663 0.067 1
1 56 . 4 1 1 A 10 10 THR HA H 10 4.224 4.247 -0.023 1
1 61 . 4 1 1 A 10 10 THR N N 10 116.338 114.722 1.616 1
1 62 . 4 1 1 A 11 11 ALA H H 11 8.781 8.313 0.468 1
1 63 . 4 1 1 A 11 11 ALA HA H 11 4.005 4.098 -0.093 1
1 67 . 4 1 1 A 11 11 ALA N N 11 124.559 123.377 1.182 1
1 68 . 4 1 1 A 12 12 GLY H H 12 8.442 8.002 0.440 1
1 69 . 4 1 1 A 12 12 GLY HA2 H 12 3.899 3.994 -0.095 1
1 70 . 4 1 1 A 12 12 GLY HA3 H 12 3.765 3.994 -0.229 1
1 71 . 4 1 1 A 12 12 GLY N N 12 105.667 106.125 -0.458 1
1 72 . 4 1 1 A 13 13 LYS H H 13 7.926 7.889 0.037 1
1 73 . 4 1 1 A 13 13 LYS HA H 13 4.145 3.964 0.181 1
1 80 . 4 1 1 A 13 13 LYS N N 13 121.991 120.896 1.095 1
1 81 . 4 1 1 A 14 14 ILE H H 14 8.055 7.822 0.233 1
1 82 . 4 1 1 A 14 14 ILE HA H 14 3.764 3.714 0.050 1
1 92 . 4 1 1 A 14 14 ILE N N 14 120.540 117.739 2.801 1
1 93 . 4 1 1 A 15 15 ALA H H 15 8.535 8.250 0.285 1
1 94 . 4 1 1 A 15 15 ALA HA H 15 3.920 4.000 -0.080 1
1 98 . 4 1 1 A 15 15 ALA N N 15 122.578 124.915 -2.337 1
1 99 . 4 1 1 A 16 16 SER H H 16 8.154 8.214 -0.060 1
1 100 . 4 1 1 A 16 16 SER HA H 16 4.185 4.103 0.082 1
1 103 . 4 1 1 A 16 16 SER N N 16 112.609 113.239 -0.630 1
1 104 . 4 1 1 A 17 17 ASN H H 17 7.984 7.857 0.127 1
1 105 . 4 1 1 A 17 17 ASN HA H 17 4.457 4.507 -0.050 1
1 110 . 4 1 1 A 17 17 ASN N N 17 120.008 119.732 0.276 1
1 112 . 4 1 1 A 18 18 VAL H H 18 8.263 7.550 0.713 1
1 113 . 4 1 1 A 18 18 VAL HA H 18 3.569 3.860 -0.291 1
1 121 . 4 1 1 A 18 18 VAL N N 18 119.552 117.157 2.395 1
1 122 . 4 1 1 A 19 19 GLN H H 19 8.322 8.258 0.064 1
1 123 . 4 1 1 A 19 19 GLN HA H 19 3.822 3.909 -0.087 1
1 130 . 4 1 1 A 19 19 GLN N N 19 119.489 121.187 -1.698 1
1 132 . 4 1 1 A 20 20 LYS H H 20 7.783 7.793 -0.010 1
1 133 . 4 1 1 A 20 20 LYS HA H 20 4.042 4.048 -0.006 1
1 140 . 4 1 1 A 20 20 LYS N N 20 117.865 117.947 -0.082 1
1 141 . 4 1 1 A 21 21 LYS H H 21 7.735 7.793 -0.058 1
1 142 . 4 1 1 A 21 21 LYS HA H 21 4.128 4.138 -0.010 1
1 149 . 4 1 1 A 21 21 LYS N N 21 118.498 118.696 -0.198 1
1 150 . 4 1 1 A 22 22 LEU H H 22 7.962 7.731 0.231 1
1 151 . 4 1 1 A 22 22 LEU HA H 22 4.214 4.228 -0.014 1
1 161 . 4 1 1 A 22 22 LEU N N 22 118.736 118.244 0.492 1
1 162 . 4 1 1 A 23 23 THR H H 23 8.124 8.005 0.119 1
1 163 . 4 1 1 A 23 23 THR HA H 23 4.109 3.955 0.154 1
1 168 . 4 1 1 A 23 23 THR N N 23 114.112 115.211 -1.099 1
1 169 . 4 1 1 A 24 24 ARG H H 24 7.735 7.691 0.044 1
1 170 . 4 1 1 A 24 24 ARG HA H 24 4.129 4.032 0.097 1
1 178 . 4 1 1 A 24 24 ARG N N 24 118.498 120.181 -1.683 1
1 180 . 4 1 1 A 25 25 ALA H H 25 8.158 8.097 0.061 1
1 181 . 4 1 1 A 25 25 ALA HA H 25 4.016 4.111 -0.095 1
1 185 . 4 1 1 A 25 25 ALA N N 25 121.452 122.024 -0.572 1
1 186 . 4 1 1 A 26 26 GLN H H 26 8.083 8.338 -0.255 1
1 187 . 4 1 1 A 26 26 GLN HA H 26 3.853 3.977 -0.124 1
1 194 . 4 1 1 A 26 26 GLN N N 26 117.222 118.432 -1.210 1
1 196 . 4 1 1 A 27 27 GLU H H 27 8.091 7.937 0.154 1
1 197 . 4 1 1 A 27 27 GLU HA H 27 3.900 4.103 -0.203 1
1 202 . 4 1 1 A 27 27 GLU N N 27 118.736 119.391 -0.655 1
1 203 . 4 1 1 A 28 28 LYS H H 28 7.873 7.828 0.045 1
1 204 . 4 1 1 A 28 28 LYS HA H 28 4.053 4.033 0.020 1
1 213 . 4 1 1 A 28 28 LYS N N 28 117.876 119.747 -1.871 1
1 214 . 4 1 1 A 29 29 VAL H H 29 7.824 7.890 -0.066 1
1 215 . 4 1 1 A 29 29 VAL HA H 29 3.659 3.843 -0.184 1
1 223 . 4 1 1 A 29 29 VAL N N 29 118.301 116.610 1.691 1
1 224 . 4 1 1 A 30 30 LEU H H 30 8.016 8.173 -0.157 1
1 225 . 4 1 1 A 30 30 LEU HA H 30 4.021 4.170 -0.149 1
1 234 . 4 1 1 A 30 30 LEU N N 30 119.386 122.374 -2.988 1
1 235 . 4 1 1 A 31 31 GLN H H 31 7.797 7.938 -0.141 1
1 236 . 4 1 1 A 31 31 GLN HA H 31 4.049 4.176 -0.127 1
1 243 . 4 1 1 A 31 31 GLN N N 31 116.048 118.166 -2.118 1
1 245 . 4 1 1 A 32 32 LYS H H 32 7.636 7.852 -0.216 1
1 246 . 4 1 1 A 32 32 LYS HA H 32 4.212 4.369 -0.157 1
1 255 . 4 1 1 A 32 32 LYS N N 32 117.243 117.133 0.110 1
1 256 . 4 1 1 A 33 33 LEU H H 33 7.710 8.169 -0.459 1
1 257 . 4 1 1 A 33 33 LEU HA H 33 4.139 4.065 0.074 1
1 267 . 4 1 1 A 33 33 LEU N N 33 118.498 120.065 -1.567 1
1 1 . 5 1 1 A 2 2 ALA H H 2 8.685 7.675 1.010 1
1 2 . 5 1 1 A 2 2 ALA HA H 2 4.248 4.418 -0.170 1
1 6 . 5 1 1 A 2 2 ALA N N 2 126.556 122.851 3.705 1
1 7 . 5 1 1 A 3 3 GLU H H 3 8.498 8.984 -0.486 1
1 8 . 5 1 1 A 3 3 GLU HA H 3 4.176 5.023 -0.847 1
1 13 . 5 1 1 A 3 3 GLU N N 3 120.184 124.278 -4.094 1
1 14 . 5 1 1 A 4 4 MET H H 4 8.508 8.737 -0.229 1
1 15 . 5 1 1 A 4 4 MET HA H 4 4.392 4.886 -0.494 1
1 20 . 5 1 1 A 4 4 MET N N 4 121.618 126.634 -5.016 1
1 21 . 5 1 1 A 5 5 GLY H H 5 8.426 8.041 0.385 1
1 22 . 5 1 1 A 5 5 GLY HA2 H 5 3.909 3.976 -0.067 1
1 23 . 5 1 1 A 5 5 GLY HA3 H 5 3.908 3.977 -0.069 1
1 24 . 5 1 1 A 5 5 GLY N N 5 109.499 108.874 0.625 1
1 25 . 5 1 1 A 6 6 SER H H 6 8.267 7.950 0.317 1
1 26 . 5 1 1 A 6 6 SER HA H 6 4.339 4.530 -0.191 1
1 29 . 5 1 1 A 6 6 SER N N 6 115.882 115.365 0.517 1
1 30 . 5 1 1 A 7 7 LYS H H 7 8.386 8.413 -0.027 1
1 31 . 5 1 1 A 7 7 LYS HA H 7 4.225 4.494 -0.269 1
1 40 . 5 1 1 A 7 7 LYS N N 7 122.478 127.031 -4.553 1
1 41 . 5 1 1 A 8 8 GLY H H 8 8.296 8.402 -0.106 1
1 42 . 5 1 1 A 8 8 GLY HA2 H 8 3.912 3.956 -0.044 1
1 43 . 5 1 1 A 8 8 GLY HA3 H 8 3.856 3.956 -0.100 1
1 44 . 5 1 1 A 8 8 GLY N N 8 108.556 114.012 -5.456 1
1 45 . 5 1 1 A 9 9 VAL H H 9 8.036 7.950 0.086 1
1 46 . 5 1 1 A 9 9 VAL HA H 9 3.914 3.688 0.226 1
1 54 . 5 1 1 A 9 9 VAL N N 9 120.540 119.693 0.847 1
1 55 . 5 1 1 A 10 10 THR H H 10 7.730 8.139 -0.409 1
1 56 . 5 1 1 A 10 10 THR HA H 10 4.224 3.910 0.314 1
1 61 . 5 1 1 A 10 10 THR N N 10 116.338 116.878 -0.540 1
1 62 . 5 1 1 A 11 11 ALA H H 11 8.781 8.109 0.672 1
1 63 . 5 1 1 A 11 11 ALA HA H 11 4.005 4.106 -0.101 1
1 67 . 5 1 1 A 11 11 ALA N N 11 124.559 123.577 0.982 1
1 68 . 5 1 1 A 12 12 GLY H H 12 8.442 7.959 0.483 1
1 69 . 5 1 1 A 12 12 GLY HA2 H 12 3.899 3.993 -0.094 1
1 70 . 5 1 1 A 12 12 GLY HA3 H 12 3.765 3.993 -0.228 1
1 71 . 5 1 1 A 12 12 GLY N N 12 105.667 106.290 -0.623 1
1 72 . 5 1 1 A 13 13 LYS H H 13 7.926 7.817 0.109 1
1 73 . 5 1 1 A 13 13 LYS HA H 13 4.145 3.990 0.155 1
1 80 . 5 1 1 A 13 13 LYS N N 13 121.991 120.684 1.307 1
1 81 . 5 1 1 A 14 14 ILE H H 14 8.055 7.833 0.222 1
1 82 . 5 1 1 A 14 14 ILE HA H 14 3.764 3.742 0.022 1
1 92 . 5 1 1 A 14 14 ILE N N 14 120.540 117.764 2.776 1
1 93 . 5 1 1 A 15 15 ALA H H 15 8.535 8.235 0.300 1
1 94 . 5 1 1 A 15 15 ALA HA H 15 3.920 4.017 -0.097 1
1 98 . 5 1 1 A 15 15 ALA N N 15 122.578 125.022 -2.444 1
1 99 . 5 1 1 A 16 16 SER H H 16 8.154 8.223 -0.069 1
1 100 . 5 1 1 A 16 16 SER HA H 16 4.185 4.091 0.094 1
1 103 . 5 1 1 A 16 16 SER N N 16 112.609 113.432 -0.823 1
1 104 . 5 1 1 A 17 17 ASN H H 17 7.984 7.688 0.296 1
1 105 . 5 1 1 A 17 17 ASN HA H 17 4.457 4.601 -0.144 1
1 110 . 5 1 1 A 17 17 ASN N N 17 120.008 119.918 0.090 1
1 112 . 5 1 1 A 18 18 VAL H H 18 8.263 7.521 0.742 1
1 113 . 5 1 1 A 18 18 VAL HA H 18 3.569 3.861 -0.292 1
1 121 . 5 1 1 A 18 18 VAL N N 18 119.552 116.154 3.398 1
1 122 . 5 1 1 A 19 19 GLN H H 19 8.322 8.386 -0.064 1
1 123 . 5 1 1 A 19 19 GLN HA H 19 3.822 3.899 -0.077 1
1 130 . 5 1 1 A 19 19 GLN N N 19 119.489 121.074 -1.585 1
1 132 . 5 1 1 A 20 20 LYS H H 20 7.783 7.690 0.093 1
1 133 . 5 1 1 A 20 20 LYS HA H 20 4.042 4.368 -0.326 1
1 140 . 5 1 1 A 20 20 LYS N N 20 117.865 117.904 -0.039 1
1 141 . 5 1 1 A 21 21 LYS H H 21 7.735 7.816 -0.081 1
1 142 . 5 1 1 A 21 21 LYS HA H 21 4.128 4.121 0.007 1
1 149 . 5 1 1 A 21 21 LYS N N 21 118.498 118.738 -0.240 1
1 150 . 5 1 1 A 22 22 LEU H H 22 7.962 7.712 0.250 1
1 151 . 5 1 1 A 22 22 LEU HA H 22 4.214 4.263 -0.049 1
1 161 . 5 1 1 A 22 22 LEU N N 22 118.736 118.509 0.227 1
1 162 . 5 1 1 A 23 23 THR H H 23 8.124 8.187 -0.063 1
1 163 . 5 1 1 A 23 23 THR HA H 23 4.109 3.850 0.259 1
1 168 . 5 1 1 A 23 23 THR N N 23 114.112 114.688 -0.576 1
1 169 . 5 1 1 A 24 24 ARG H H 24 7.735 8.306 -0.571 1
1 170 . 5 1 1 A 24 24 ARG HA H 24 4.129 3.946 0.183 1
1 178 . 5 1 1 A 24 24 ARG N N 24 118.498 119.746 -1.248 1
1 180 . 5 1 1 A 25 25 ALA H H 25 8.158 8.108 0.050 1
1 181 . 5 1 1 A 25 25 ALA HA H 25 4.016 4.113 -0.097 1
1 185 . 5 1 1 A 25 25 ALA N N 25 121.452 121.802 -0.350 1
1 186 . 5 1 1 A 26 26 GLN H H 26 8.083 8.333 -0.250 1
1 187 . 5 1 1 A 26 26 GLN HA H 26 3.853 4.094 -0.241 1
1 194 . 5 1 1 A 26 26 GLN N N 26 117.222 118.535 -1.313 1
1 196 . 5 1 1 A 27 27 GLU H H 27 8.091 8.352 -0.261 1
1 197 . 5 1 1 A 27 27 GLU HA H 27 3.900 4.101 -0.201 1
1 202 . 5 1 1 A 27 27 GLU N N 27 118.736 121.104 -2.368 1
1 203 . 5 1 1 A 28 28 LYS H H 28 7.873 7.730 0.143 1
1 204 . 5 1 1 A 28 28 LYS HA H 28 4.053 4.043 0.010 1
1 213 . 5 1 1 A 28 28 LYS N N 28 117.876 120.088 -2.212 1
1 214 . 5 1 1 A 29 29 VAL H H 29 7.824 7.646 0.178 1
1 215 . 5 1 1 A 29 29 VAL HA H 29 3.659 3.823 -0.164 1
1 223 . 5 1 1 A 29 29 VAL N N 29 118.301 115.540 2.761 1
1 224 . 5 1 1 A 30 30 LEU H H 30 8.016 8.086 -0.070 1
1 225 . 5 1 1 A 30 30 LEU HA H 30 4.021 4.126 -0.105 1
1 234 . 5 1 1 A 30 30 LEU N N 30 119.386 121.796 -2.410 1
1 235 . 5 1 1 A 31 31 GLN H H 31 7.797 7.805 -0.008 1
1 236 . 5 1 1 A 31 31 GLN HA H 31 4.049 4.126 -0.077 1
1 243 . 5 1 1 A 31 31 GLN N N 31 116.048 118.202 -2.154 1
1 245 . 5 1 1 A 32 32 LYS H H 32 7.636 8.103 -0.467 1
1 246 . 5 1 1 A 32 32 LYS HA H 32 4.212 4.274 -0.062 1
1 255 . 5 1 1 A 32 32 LYS N N 32 117.243 117.564 -0.321 1
1 256 . 5 1 1 A 33 33 LEU H H 33 7.710 8.148 -0.438 1
1 257 . 5 1 1 A 33 33 LEU HA H 33 4.139 4.072 0.067 1
1 267 . 5 1 1 A 33 33 LEU N N 33 118.498 119.798 -1.300 1
1 1 . 6 1 1 A 2 2 ALA H H 2 8.685 7.543 1.142 1
1 2 . 6 1 1 A 2 2 ALA HA H 2 4.248 4.639 -0.391 1
1 6 . 6 1 1 A 2 2 ALA N N 2 126.556 119.963 6.593 1
1 7 . 6 1 1 A 3 3 GLU H H 3 8.498 8.790 -0.292 1
1 8 . 6 1 1 A 3 3 GLU HA H 3 4.176 4.517 -0.341 1
1 13 . 6 1 1 A 3 3 GLU N N 3 120.184 122.701 -2.517 1
1 14 . 6 1 1 A 4 4 MET H H 4 8.508 7.977 0.531 1
1 15 . 6 1 1 A 4 4 MET HA H 4 4.392 4.418 -0.026 1
1 20 . 6 1 1 A 4 4 MET N N 4 121.618 118.958 2.660 1
1 21 . 6 1 1 A 5 5 GLY H H 5 8.426 7.626 0.800 1
1 22 . 6 1 1 A 5 5 GLY HA2 H 5 3.909 3.986 -0.077 1
1 23 . 6 1 1 A 5 5 GLY HA3 H 5 3.908 3.986 -0.078 1
1 24 . 6 1 1 A 5 5 GLY N N 5 109.499 108.121 1.378 1
1 25 . 6 1 1 A 6 6 SER H H 6 8.267 8.106 0.161 1
1 26 . 6 1 1 A 6 6 SER HA H 6 4.339 4.169 0.170 1
1 29 . 6 1 1 A 6 6 SER N N 6 115.882 111.468 4.414 1
1 30 . 6 1 1 A 7 7 LYS H H 7 8.386 8.194 0.192 1
1 31 . 6 1 1 A 7 7 LYS HA H 7 4.225 4.295 -0.070 1
1 40 . 6 1 1 A 7 7 LYS N N 7 122.478 121.176 1.302 1
1 41 . 6 1 1 A 8 8 GLY H H 8 8.296 7.998 0.298 1
1 42 . 6 1 1 A 8 8 GLY HA2 H 8 3.912 4.037 -0.125 1
1 43 . 6 1 1 A 8 8 GLY HA3 H 8 3.856 4.037 -0.181 1
1 44 . 6 1 1 A 8 8 GLY N N 8 108.556 109.335 -0.779 1
1 45 . 6 1 1 A 9 9 VAL H H 9 8.036 7.926 0.110 1
1 46 . 6 1 1 A 9 9 VAL HA H 9 3.914 3.868 0.046 1
1 54 . 6 1 1 A 9 9 VAL N N 9 120.540 121.526 -0.986 1
1 55 . 6 1 1 A 10 10 THR H H 10 7.730 7.547 0.183 1
1 56 . 6 1 1 A 10 10 THR HA H 10 4.224 4.235 -0.011 1
1 61 . 6 1 1 A 10 10 THR N N 10 116.338 116.454 -0.116 1
1 62 . 6 1 1 A 11 11 ALA H H 11 8.781 8.248 0.533 1
1 63 . 6 1 1 A 11 11 ALA HA H 11 4.005 4.089 -0.084 1
1 67 . 6 1 1 A 11 11 ALA N N 11 124.559 123.246 1.313 1
1 68 . 6 1 1 A 12 12 GLY H H 12 8.442 7.941 0.501 1
1 69 . 6 1 1 A 12 12 GLY HA2 H 12 3.899 3.995 -0.096 1
1 70 . 6 1 1 A 12 12 GLY HA3 H 12 3.765 3.995 -0.230 1
1 71 . 6 1 1 A 12 12 GLY N N 12 105.667 105.656 0.011 1
1 72 . 6 1 1 A 13 13 LYS H H 13 7.926 7.883 0.043 1
1 73 . 6 1 1 A 13 13 LYS HA H 13 4.145 3.963 0.182 1
1 80 . 6 1 1 A 13 13 LYS N N 13 121.991 121.018 0.973 1
1 81 . 6 1 1 A 14 14 ILE H H 14 8.055 7.359 0.696 1
1 82 . 6 1 1 A 14 14 ILE HA H 14 3.764 3.727 0.037 1
1 92 . 6 1 1 A 14 14 ILE N N 14 120.540 117.739 2.801 1
1 93 . 6 1 1 A 15 15 ALA H H 15 8.535 8.227 0.308 1
1 94 . 6 1 1 A 15 15 ALA HA H 15 3.920 3.994 -0.074 1
1 98 . 6 1 1 A 15 15 ALA N N 15 122.578 124.999 -2.421 1
1 99 . 6 1 1 A 16 16 SER H H 16 8.154 8.219 -0.065 1
1 100 . 6 1 1 A 16 16 SER HA H 16 4.185 4.097 0.088 1
1 103 . 6 1 1 A 16 16 SER N N 16 112.609 113.258 -0.649 1
1 104 . 6 1 1 A 17 17 ASN H H 17 7.984 7.821 0.163 1
1 105 . 6 1 1 A 17 17 ASN HA H 17 4.457 4.506 -0.049 1
1 110 . 6 1 1 A 17 17 ASN N N 17 120.008 120.164 -0.156 1
1 112 . 6 1 1 A 18 18 VAL H H 18 8.263 7.528 0.735 1
1 113 . 6 1 1 A 18 18 VAL HA H 18 3.569 3.860 -0.291 1
1 121 . 6 1 1 A 18 18 VAL N N 18 119.552 117.159 2.393 1
1 122 . 6 1 1 A 19 19 GLN H H 19 8.322 8.314 0.008 1
1 123 . 6 1 1 A 19 19 GLN HA H 19 3.822 3.919 -0.097 1
1 130 . 6 1 1 A 19 19 GLN N N 19 119.489 121.200 -1.711 1
1 132 . 6 1 1 A 20 20 LYS H H 20 7.783 7.732 0.051 1
1 133 . 6 1 1 A 20 20 LYS HA H 20 4.042 4.104 -0.062 1
1 140 . 6 1 1 A 20 20 LYS N N 20 117.865 117.939 -0.074 1
1 141 . 6 1 1 A 21 21 LYS H H 21 7.735 7.812 -0.077 1
1 142 . 6 1 1 A 21 21 LYS HA H 21 4.128 4.126 0.002 1
1 149 . 6 1 1 A 21 21 LYS N N 21 118.498 119.055 -0.557 1
1 150 . 6 1 1 A 22 22 LEU H H 22 7.962 7.620 0.342 1
1 151 . 6 1 1 A 22 22 LEU HA H 22 4.214 4.253 -0.039 1
1 161 . 6 1 1 A 22 22 LEU N N 22 118.736 117.897 0.839 1
1 162 . 6 1 1 A 23 23 THR H H 23 8.124 8.052 0.072 1
1 163 . 6 1 1 A 23 23 THR HA H 23 4.109 3.915 0.194 1
1 168 . 6 1 1 A 23 23 THR N N 23 114.112 114.801 -0.689 1
1 169 . 6 1 1 A 24 24 ARG H H 24 7.735 7.763 -0.028 1
1 170 . 6 1 1 A 24 24 ARG HA H 24 4.129 3.950 0.179 1
1 178 . 6 1 1 A 24 24 ARG N N 24 118.498 120.160 -1.662 1
1 180 . 6 1 1 A 25 25 ALA H H 25 8.158 8.100 0.058 1
1 181 . 6 1 1 A 25 25 ALA HA H 25 4.016 4.113 -0.097 1
1 185 . 6 1 1 A 25 25 ALA N N 25 121.452 121.563 -0.111 1
1 186 . 6 1 1 A 26 26 GLN H H 26 8.083 8.361 -0.278 1
1 187 . 6 1 1 A 26 26 GLN HA H 26 3.853 4.029 -0.176 1
1 194 . 6 1 1 A 26 26 GLN N N 26 117.222 118.627 -1.405 1
1 196 . 6 1 1 A 27 27 GLU H H 27 8.091 8.202 -0.111 1
1 197 . 6 1 1 A 27 27 GLU HA H 27 3.900 4.131 -0.231 1
1 202 . 6 1 1 A 27 27 GLU N N 27 118.736 119.142 -0.406 1
1 203 . 6 1 1 A 28 28 LYS H H 28 7.873 7.836 0.037 1
1 204 . 6 1 1 A 28 28 LYS HA H 28 4.053 4.049 0.004 1
1 213 . 6 1 1 A 28 28 LYS N N 28 117.876 119.900 -2.024 1
1 214 . 6 1 1 A 29 29 VAL H H 29 7.824 7.361 0.463 1
1 215 . 6 1 1 A 29 29 VAL HA H 29 3.659 3.832 -0.173 1
1 223 . 6 1 1 A 29 29 VAL N N 29 118.301 116.429 1.872 1
1 224 . 6 1 1 A 30 30 LEU H H 30 8.016 7.921 0.095 1
1 225 . 6 1 1 A 30 30 LEU HA H 30 4.021 4.188 -0.167 1
1 234 . 6 1 1 A 30 30 LEU N N 30 119.386 122.073 -2.687 1
1 235 . 6 1 1 A 31 31 GLN H H 31 7.797 7.653 0.144 1
1 236 . 6 1 1 A 31 31 GLN HA H 31 4.049 4.217 -0.168 1
1 243 . 6 1 1 A 31 31 GLN N N 31 116.048 118.027 -1.979 1
1 245 . 6 1 1 A 32 32 LYS H H 32 7.636 7.912 -0.276 1
1 246 . 6 1 1 A 32 32 LYS HA H 32 4.212 4.362 -0.150 1
1 255 . 6 1 1 A 32 32 LYS N N 32 117.243 117.160 0.083 1
1 256 . 6 1 1 A 33 33 LEU H H 33 7.710 8.051 -0.341 1
1 257 . 6 1 1 A 33 33 LEU HA H 33 4.139 4.075 0.064 1
1 267 . 6 1 1 A 33 33 LEU N N 33 118.498 120.095 -1.597 1
1 1 . 7 1 1 A 2 2 ALA H H 2 8.685 7.967 0.718 1
1 2 . 7 1 1 A 2 2 ALA HA H 2 4.248 3.901 0.347 1
1 6 . 7 1 1 A 2 2 ALA N N 2 126.556 119.998 6.558 1
1 7 . 7 1 1 A 3 3 GLU H H 3 8.498 8.196 0.302 1
1 8 . 7 1 1 A 3 3 GLU HA H 3 4.176 4.362 -0.186 1
1 13 . 7 1 1 A 3 3 GLU N N 3 120.184 117.779 2.405 1
1 14 . 7 1 1 A 4 4 MET H H 4 8.508 9.095 -0.587 1
1 15 . 7 1 1 A 4 4 MET HA H 4 4.392 4.564 -0.172 1
1 20 . 7 1 1 A 4 4 MET N N 4 121.618 127.034 -5.416 1
1 21 . 7 1 1 A 5 5 GLY H H 5 8.426 7.657 0.769 1
1 22 . 7 1 1 A 5 5 GLY HA2 H 5 3.909 4.073 -0.164 1
1 23 . 7 1 1 A 5 5 GLY HA3 H 5 3.908 4.073 -0.165 1
1 24 . 7 1 1 A 5 5 GLY N N 5 109.499 107.875 1.624 1
1 25 . 7 1 1 A 6 6 SER H H 6 8.267 8.387 -0.120 1
1 26 . 7 1 1 A 6 6 SER HA H 6 4.339 4.207 0.132 1
1 29 . 7 1 1 A 6 6 SER N N 6 115.882 111.263 4.619 1
1 30 . 7 1 1 A 7 7 LYS H H 7 8.386 8.341 0.045 1
1 31 . 7 1 1 A 7 7 LYS HA H 7 4.225 3.987 0.238 1
1 40 . 7 1 1 A 7 7 LYS N N 7 122.478 111.964 10.514 1
1 41 . 7 1 1 A 8 8 GLY H H 8 8.296 8.699 -0.403 1
1 42 . 7 1 1 A 8 8 GLY HA2 H 8 3.912 3.905 0.007 1
1 43 . 7 1 1 A 8 8 GLY HA3 H 8 3.856 3.905 -0.049 1
1 44 . 7 1 1 A 8 8 GLY N N 8 108.556 105.515 3.041 1
1 45 . 7 1 1 A 9 9 VAL H H 9 8.036 8.014 0.022 1
1 46 . 7 1 1 A 9 9 VAL HA H 9 3.914 3.756 0.158 1
1 54 . 7 1 1 A 9 9 VAL N N 9 120.540 119.626 0.914 1
1 55 . 7 1 1 A 10 10 THR H H 10 7.730 7.873 -0.143 1
1 56 . 7 1 1 A 10 10 THR HA H 10 4.224 4.083 0.141 1
1 61 . 7 1 1 A 10 10 THR N N 10 116.338 116.550 -0.212 1
1 62 . 7 1 1 A 11 11 ALA H H 11 8.781 8.084 0.697 1
1 63 . 7 1 1 A 11 11 ALA HA H 11 4.005 4.092 -0.087 1
1 67 . 7 1 1 A 11 11 ALA N N 11 124.559 123.153 1.406 1
1 68 . 7 1 1 A 12 12 GLY H H 12 8.442 8.036 0.406 1
1 69 . 7 1 1 A 12 12 GLY HA2 H 12 3.899 3.996 -0.097 1
1 70 . 7 1 1 A 12 12 GLY HA3 H 12 3.765 3.996 -0.231 1
1 71 . 7 1 1 A 12 12 GLY N N 12 105.667 106.480 -0.813 1
1 72 . 7 1 1 A 13 13 LYS H H 13 7.926 7.648 0.278 1
1 73 . 7 1 1 A 13 13 LYS HA H 13 4.145 3.964 0.181 1
1 80 . 7 1 1 A 13 13 LYS N N 13 121.991 121.078 0.913 1
1 81 . 7 1 1 A 14 14 ILE H H 14 8.055 7.329 0.726 1
1 82 . 7 1 1 A 14 14 ILE HA H 14 3.764 3.766 -0.002 1
1 92 . 7 1 1 A 14 14 ILE N N 14 120.540 117.749 2.791 1
1 93 . 7 1 1 A 15 15 ALA H H 15 8.535 8.240 0.295 1
1 94 . 7 1 1 A 15 15 ALA HA H 15 3.920 4.006 -0.086 1
1 98 . 7 1 1 A 15 15 ALA N N 15 122.578 124.976 -2.398 1
1 99 . 7 1 1 A 16 16 SER H H 16 8.154 8.222 -0.068 1
1 100 . 7 1 1 A 16 16 SER HA H 16 4.185 4.109 0.076 1
1 103 . 7 1 1 A 16 16 SER N N 16 112.609 113.217 -0.608 1
1 104 . 7 1 1 A 17 17 ASN H H 17 7.984 7.918 0.066 1
1 105 . 7 1 1 A 17 17 ASN HA H 17 4.457 4.502 -0.045 1
1 110 . 7 1 1 A 17 17 ASN N N 17 120.008 120.232 -0.224 1
1 112 . 7 1 1 A 18 18 VAL H H 18 8.263 7.687 0.576 1
1 113 . 7 1 1 A 18 18 VAL HA H 18 3.569 3.850 -0.281 1
1 121 . 7 1 1 A 18 18 VAL N N 18 119.552 116.701 2.851 1
1 122 . 7 1 1 A 19 19 GLN H H 19 8.322 8.299 0.023 1
1 123 . 7 1 1 A 19 19 GLN HA H 19 3.822 3.975 -0.153 1
1 130 . 7 1 1 A 19 19 GLN N N 19 119.489 121.244 -1.755 1
1 132 . 7 1 1 A 20 20 LYS H H 20 7.783 7.589 0.194 1
1 133 . 7 1 1 A 20 20 LYS HA H 20 4.042 4.027 0.015 1
1 140 . 7 1 1 A 20 20 LYS N N 20 117.865 119.286 -1.421 1
1 141 . 7 1 1 A 21 21 LYS H H 21 7.735 7.795 -0.060 1
1 142 . 7 1 1 A 21 21 LYS HA H 21 4.128 4.146 -0.018 1
1 149 . 7 1 1 A 21 21 LYS N N 21 118.498 118.451 0.047 1
1 150 . 7 1 1 A 22 22 LEU H H 22 7.962 7.731 0.231 1
1 151 . 7 1 1 A 22 22 LEU HA H 22 4.214 4.184 0.030 1
1 161 . 7 1 1 A 22 22 LEU N N 22 118.736 120.059 -1.323 1
1 162 . 7 1 1 A 23 23 THR H H 23 8.124 7.883 0.241 1
1 163 . 7 1 1 A 23 23 THR HA H 23 4.109 3.980 0.129 1
1 168 . 7 1 1 A 23 23 THR N N 23 114.112 114.270 -0.158 1
1 169 . 7 1 1 A 24 24 ARG H H 24 7.735 7.701 0.034 1
1 170 . 7 1 1 A 24 24 ARG HA H 24 4.129 3.941 0.188 1
1 178 . 7 1 1 A 24 24 ARG N N 24 118.498 120.352 -1.854 1
1 180 . 7 1 1 A 25 25 ALA H H 25 8.158 8.115 0.043 1
1 181 . 7 1 1 A 25 25 ALA HA H 25 4.016 4.116 -0.100 1
1 185 . 7 1 1 A 25 25 ALA N N 25 121.452 121.809 -0.357 1
1 186 . 7 1 1 A 26 26 GLN H H 26 8.083 8.267 -0.184 1
1 187 . 7 1 1 A 26 26 GLN HA H 26 3.853 4.027 -0.174 1
1 194 . 7 1 1 A 26 26 GLN N N 26 117.222 118.399 -1.177 1
1 196 . 7 1 1 A 27 27 GLU H H 27 8.091 8.192 -0.101 1
1 197 . 7 1 1 A 27 27 GLU HA H 27 3.900 4.127 -0.227 1
1 202 . 7 1 1 A 27 27 GLU N N 27 118.736 119.126 -0.390 1
1 203 . 7 1 1 A 28 28 LYS H H 28 7.873 7.818 0.055 1
1 204 . 7 1 1 A 28 28 LYS HA H 28 4.053 4.004 0.049 1
1 213 . 7 1 1 A 28 28 LYS N N 28 117.876 119.723 -1.847 1
1 214 . 7 1 1 A 29 29 VAL H H 29 7.824 7.499 0.325 1
1 215 . 7 1 1 A 29 29 VAL HA H 29 3.659 3.812 -0.153 1
1 223 . 7 1 1 A 29 29 VAL N N 29 118.301 115.628 2.673 1
1 224 . 7 1 1 A 30 30 LEU H H 30 8.016 7.740 0.276 1
1 225 . 7 1 1 A 30 30 LEU HA H 30 4.021 4.189 -0.168 1
1 234 . 7 1 1 A 30 30 LEU N N 30 119.386 121.908 -2.522 1
1 235 . 7 1 1 A 31 31 GLN H H 31 7.797 7.790 0.007 1
1 236 . 7 1 1 A 31 31 GLN HA H 31 4.049 4.238 -0.189 1
1 243 . 7 1 1 A 31 31 GLN N N 31 116.048 118.198 -2.150 1
1 245 . 7 1 1 A 32 32 LYS H H 32 7.636 7.773 -0.137 1
1 246 . 7 1 1 A 32 32 LYS HA H 32 4.212 4.204 0.008 1
1 255 . 7 1 1 A 32 32 LYS N N 32 117.243 117.634 -0.391 1
1 256 . 7 1 1 A 33 33 LEU H H 33 7.710 8.187 -0.477 1
1 257 . 7 1 1 A 33 33 LEU HA H 33 4.139 4.061 0.078 1
1 267 . 7 1 1 A 33 33 LEU N N 33 118.498 120.030 -1.532 1
1 1 . 8 1 1 A 2 2 ALA H H 2 8.685 8.721 -0.036 1
1 2 . 8 1 1 A 2 2 ALA HA H 2 4.248 5.383 -1.135 1
1 6 . 8 1 1 A 2 2 ALA N N 2 126.556 121.640 4.916 1
1 7 . 8 1 1 A 3 3 GLU H H 3 8.498 8.779 -0.281 1
1 8 . 8 1 1 A 3 3 GLU HA H 3 4.176 4.905 -0.729 1
1 13 . 8 1 1 A 3 3 GLU N N 3 120.184 118.199 1.985 1
1 14 . 8 1 1 A 4 4 MET H H 4 8.508 8.547 -0.039 1
1 15 . 8 1 1 A 4 4 MET HA H 4 4.392 4.778 -0.386 1
1 20 . 8 1 1 A 4 4 MET N N 4 121.618 123.265 -1.647 1
1 21 . 8 1 1 A 5 5 GLY H H 5 8.426 8.423 0.003 1
1 22 . 8 1 1 A 5 5 GLY HA2 H 5 3.909 3.839 0.070 1
1 23 . 8 1 1 A 5 5 GLY HA3 H 5 3.908 3.839 0.069 1
1 24 . 8 1 1 A 5 5 GLY N N 5 109.499 111.729 -2.230 1
1 25 . 8 1 1 A 6 6 SER H H 6 8.267 7.900 0.367 1
1 26 . 8 1 1 A 6 6 SER HA H 6 4.339 4.880 -0.541 1
1 29 . 8 1 1 A 6 6 SER N N 6 115.882 109.199 6.683 1
1 30 . 8 1 1 A 7 7 LYS H H 7 8.386 8.557 -0.171 1
1 31 . 8 1 1 A 7 7 LYS HA H 7 4.225 4.677 -0.452 1
1 40 . 8 1 1 A 7 7 LYS N N 7 122.478 121.705 0.773 1
1 41 . 8 1 1 A 8 8 GLY H H 8 8.296 7.434 0.862 1
1 42 . 8 1 1 A 8 8 GLY HA2 H 8 3.912 4.107 -0.195 1
1 43 . 8 1 1 A 8 8 GLY HA3 H 8 3.856 4.107 -0.251 1
1 44 . 8 1 1 A 8 8 GLY N N 8 108.556 106.881 1.675 1
1 45 . 8 1 1 A 9 9 VAL H H 9 8.036 7.632 0.404 1
1 46 . 8 1 1 A 9 9 VAL HA H 9 3.914 4.042 -0.128 1
1 54 . 8 1 1 A 9 9 VAL N N 9 120.540 120.519 0.021 1
1 55 . 8 1 1 A 10 10 THR H H 10 7.730 7.609 0.121 1
1 56 . 8 1 1 A 10 10 THR HA H 10 4.224 4.216 0.008 1
1 61 . 8 1 1 A 10 10 THR N N 10 116.338 116.471 -0.133 1
1 62 . 8 1 1 A 11 11 ALA H H 11 8.781 8.268 0.513 1
1 63 . 8 1 1 A 11 11 ALA HA H 11 4.005 4.074 -0.069 1
1 67 . 8 1 1 A 11 11 ALA N N 11 124.559 123.866 0.693 1
1 68 . 8 1 1 A 12 12 GLY H H 12 8.442 8.001 0.441 1
1 69 . 8 1 1 A 12 12 GLY HA2 H 12 3.899 3.993 -0.094 1
1 70 . 8 1 1 A 12 12 GLY HA3 H 12 3.765 3.994 -0.229 1
1 71 . 8 1 1 A 12 12 GLY N N 12 105.667 106.144 -0.477 1
1 72 . 8 1 1 A 13 13 LYS H H 13 7.926 7.902 0.024 1
1 73 . 8 1 1 A 13 13 LYS HA H 13 4.145 3.970 0.175 1
1 80 . 8 1 1 A 13 13 LYS N N 13 121.991 120.887 1.104 1
1 81 . 8 1 1 A 14 14 ILE H H 14 8.055 7.849 0.206 1
1 82 . 8 1 1 A 14 14 ILE HA H 14 3.764 3.749 0.015 1
1 92 . 8 1 1 A 14 14 ILE N N 14 120.540 117.757 2.783 1
1 93 . 8 1 1 A 15 15 ALA H H 15 8.535 8.235 0.300 1
1 94 . 8 1 1 A 15 15 ALA HA H 15 3.920 4.008 -0.088 1
1 98 . 8 1 1 A 15 15 ALA N N 15 122.578 124.981 -2.403 1
1 99 . 8 1 1 A 16 16 SER H H 16 8.154 8.143 0.011 1
1 100 . 8 1 1 A 16 16 SER HA H 16 4.185 4.159 0.026 1
1 103 . 8 1 1 A 16 16 SER N N 16 112.609 112.908 -0.299 1
1 104 . 8 1 1 A 17 17 ASN H H 17 7.984 7.819 0.165 1
1 105 . 8 1 1 A 17 17 ASN HA H 17 4.457 4.510 -0.053 1
1 110 . 8 1 1 A 17 17 ASN N N 17 120.008 119.980 0.028 1
1 112 . 8 1 1 A 18 18 VAL H H 18 8.263 7.645 0.618 1
1 113 . 8 1 1 A 18 18 VAL HA H 18 3.569 3.856 -0.287 1
1 121 . 8 1 1 A 18 18 VAL N N 18 119.552 116.956 2.596 1
1 122 . 8 1 1 A 19 19 GLN H H 19 8.322 8.435 -0.113 1
1 123 . 8 1 1 A 19 19 GLN HA H 19 3.822 3.931 -0.109 1
1 130 . 8 1 1 A 19 19 GLN N N 19 119.489 121.192 -1.703 1
1 132 . 8 1 1 A 20 20 LYS H H 20 7.783 7.716 0.067 1
1 133 . 8 1 1 A 20 20 LYS HA H 20 4.042 4.164 -0.122 1
1 140 . 8 1 1 A 20 20 LYS N N 20 117.865 119.104 -1.239 1
1 141 . 8 1 1 A 21 21 LYS H H 21 7.735 7.802 -0.067 1
1 142 . 8 1 1 A 21 21 LYS HA H 21 4.128 4.130 -0.002 1
1 149 . 8 1 1 A 21 21 LYS N N 21 118.498 118.497 0.001 1
1 150 . 8 1 1 A 22 22 LEU H H 22 7.962 7.652 0.310 1
1 151 . 8 1 1 A 22 22 LEU HA H 22 4.214 4.255 -0.041 1
1 161 . 8 1 1 A 22 22 LEU N N 22 118.736 118.648 0.088 1
1 162 . 8 1 1 A 23 23 THR H H 23 8.124 8.067 0.057 1
1 163 . 8 1 1 A 23 23 THR HA H 23 4.109 3.883 0.226 1
1 168 . 8 1 1 A 23 23 THR N N 23 114.112 114.904 -0.792 1
1 169 . 8 1 1 A 24 24 ARG H H 24 7.735 8.110 -0.375 1
1 170 . 8 1 1 A 24 24 ARG HA H 24 4.129 3.935 0.194 1
1 178 . 8 1 1 A 24 24 ARG N N 24 118.498 120.138 -1.640 1
1 180 . 8 1 1 A 25 25 ALA H H 25 8.158 7.818 0.340 1
1 181 . 8 1 1 A 25 25 ALA HA H 25 4.016 4.107 -0.091 1
1 185 . 8 1 1 A 25 25 ALA N N 25 121.452 120.618 0.834 1
1 186 . 8 1 1 A 26 26 GLN H H 26 8.083 8.358 -0.275 1
1 187 . 8 1 1 A 26 26 GLN HA H 26 3.853 4.012 -0.159 1
1 194 . 8 1 1 A 26 26 GLN N N 26 117.222 118.380 -1.158 1
1 196 . 8 1 1 A 27 27 GLU H H 27 8.091 8.491 -0.400 1
1 197 . 8 1 1 A 27 27 GLU HA H 27 3.900 4.134 -0.234 1
1 202 . 8 1 1 A 27 27 GLU N N 27 118.736 119.364 -0.628 1
1 203 . 8 1 1 A 28 28 LYS H H 28 7.873 7.760 0.113 1
1 204 . 8 1 1 A 28 28 LYS HA H 28 4.053 3.983 0.070 1
1 213 . 8 1 1 A 28 28 LYS N N 28 117.876 119.077 -1.201 1
1 214 . 8 1 1 A 29 29 VAL H H 29 7.824 7.381 0.443 1
1 215 . 8 1 1 A 29 29 VAL HA H 29 3.659 3.835 -0.176 1
1 223 . 8 1 1 A 29 29 VAL N N 29 118.301 115.791 2.510 1
1 224 . 8 1 1 A 30 30 LEU H H 30 8.016 8.172 -0.156 1
1 225 . 8 1 1 A 30 30 LEU HA H 30 4.021 4.145 -0.124 1
1 234 . 8 1 1 A 30 30 LEU N N 30 119.386 121.788 -2.402 1
1 235 . 8 1 1 A 31 31 GLN H H 31 7.797 7.531 0.266 1
1 236 . 8 1 1 A 31 31 GLN HA H 31 4.049 4.118 -0.069 1
1 243 . 8 1 1 A 31 31 GLN N N 31 116.048 117.743 -1.695 1
1 245 . 8 1 1 A 32 32 LYS H H 32 7.636 7.987 -0.351 1
1 246 . 8 1 1 A 32 32 LYS HA H 32 4.212 4.388 -0.176 1
1 255 . 8 1 1 A 32 32 LYS N N 32 117.243 117.209 0.034 1
1 256 . 8 1 1 A 33 33 LEU H H 33 7.710 7.956 -0.246 1
1 257 . 8 1 1 A 33 33 LEU HA H 33 4.139 4.078 0.061 1
1 267 . 8 1 1 A 33 33 LEU N N 33 118.498 119.987 -1.489 1
1 1 . 9 1 1 A 2 2 ALA H H 2 8.685 7.973 0.712 1
1 2 . 9 1 1 A 2 2 ALA HA H 2 4.248 3.960 0.288 1
1 6 . 9 1 1 A 2 2 ALA N N 2 126.556 119.805 6.751 1
1 7 . 9 1 1 A 3 3 GLU H H 3 8.498 7.938 0.560 1
1 8 . 9 1 1 A 3 3 GLU HA H 3 4.176 4.660 -0.484 1
1 13 . 9 1 1 A 3 3 GLU N N 3 120.184 116.385 3.799 1
1 14 . 9 1 1 A 4 4 MET H H 4 8.508 8.670 -0.162 1
1 15 . 9 1 1 A 4 4 MET HA H 4 4.392 4.073 0.319 1
1 20 . 9 1 1 A 4 4 MET N N 4 121.618 126.252 -4.634 1
1 21 . 9 1 1 A 5 5 GLY H H 5 8.426 8.318 0.108 1
1 22 . 9 1 1 A 5 5 GLY HA2 H 5 3.909 4.152 -0.243 1
1 23 . 9 1 1 A 5 5 GLY HA3 H 5 3.908 4.152 -0.244 1
1 24 . 9 1 1 A 5 5 GLY N N 5 109.499 107.605 1.894 1
1 25 . 9 1 1 A 6 6 SER H H 6 8.267 7.757 0.510 1
1 26 . 9 1 1 A 6 6 SER HA H 6 4.339 4.612 -0.273 1
1 29 . 9 1 1 A 6 6 SER N N 6 115.882 113.017 2.865 1
1 30 . 9 1 1 A 7 7 LYS H H 7 8.386 8.107 0.279 1
1 31 . 9 1 1 A 7 7 LYS HA H 7 4.225 3.958 0.267 1
1 40 . 9 1 1 A 7 7 LYS N N 7 122.478 119.749 2.729 1
1 41 . 9 1 1 A 8 8 GLY H H 8 8.296 8.314 -0.018 1
1 42 . 9 1 1 A 8 8 GLY HA2 H 8 3.912 4.048 -0.136 1
1 43 . 9 1 1 A 8 8 GLY HA3 H 8 3.856 4.048 -0.192 1
1 44 . 9 1 1 A 8 8 GLY N N 8 108.556 108.527 0.029 1
1 45 . 9 1 1 A 9 9 VAL H H 9 8.036 7.866 0.170 1
1 46 . 9 1 1 A 9 9 VAL HA H 9 3.914 3.818 0.096 1
1 54 . 9 1 1 A 9 9 VAL N N 9 120.540 121.260 -0.720 1
1 55 . 9 1 1 A 10 10 THR H H 10 7.730 8.057 -0.327 1
1 56 . 9 1 1 A 10 10 THR HA H 10 4.224 3.906 0.318 1
1 61 . 9 1 1 A 10 10 THR N N 10 116.338 117.100 -0.762 1
1 62 . 9 1 1 A 11 11 ALA H H 11 8.781 8.049 0.732 1
1 63 . 9 1 1 A 11 11 ALA HA H 11 4.005 4.111 -0.106 1
1 67 . 9 1 1 A 11 11 ALA N N 11 124.559 122.969 1.590 1
1 68 . 9 1 1 A 12 12 GLY H H 12 8.442 7.708 0.734 1
1 69 . 9 1 1 A 12 12 GLY HA2 H 12 3.899 3.996 -0.097 1
1 70 . 9 1 1 A 12 12 GLY HA3 H 12 3.765 3.996 -0.231 1
1 71 . 9 1 1 A 12 12 GLY N N 12 105.667 106.488 -0.821 1
1 72 . 9 1 1 A 13 13 LYS H H 13 7.926 7.846 0.080 1
1 73 . 9 1 1 A 13 13 LYS HA H 13 4.145 3.979 0.166 1
1 80 . 9 1 1 A 13 13 LYS N N 13 121.991 121.244 0.747 1
1 81 . 9 1 1 A 14 14 ILE H H 14 8.055 7.420 0.635 1
1 82 . 9 1 1 A 14 14 ILE HA H 14 3.764 3.732 0.032 1
1 92 . 9 1 1 A 14 14 ILE N N 14 120.540 117.614 2.926 1
1 93 . 9 1 1 A 15 15 ALA H H 15 8.535 8.134 0.401 1
1 94 . 9 1 1 A 15 15 ALA HA H 15 3.920 3.994 -0.074 1
1 98 . 9 1 1 A 15 15 ALA N N 15 122.578 125.037 -2.459 1
1 99 . 9 1 1 A 16 16 SER H H 16 8.154 8.266 -0.112 1
1 100 . 9 1 1 A 16 16 SER HA H 16 4.185 4.105 0.080 1
1 103 . 9 1 1 A 16 16 SER N N 16 112.609 113.270 -0.661 1
1 104 . 9 1 1 A 17 17 ASN H H 17 7.984 7.650 0.334 1
1 105 . 9 1 1 A 17 17 ASN HA H 17 4.457 4.599 -0.142 1
1 110 . 9 1 1 A 17 17 ASN N N 17 120.008 120.031 -0.023 1
1 112 . 9 1 1 A 18 18 VAL H H 18 8.263 7.662 0.601 1
1 113 . 9 1 1 A 18 18 VAL HA H 18 3.569 3.849 -0.280 1
1 121 . 9 1 1 A 18 18 VAL N N 18 119.552 115.953 3.599 1
1 122 . 9 1 1 A 19 19 GLN H H 19 8.322 8.450 -0.128 1
1 123 . 9 1 1 A 19 19 GLN HA H 19 3.822 3.970 -0.148 1
1 130 . 9 1 1 A 19 19 GLN N N 19 119.489 121.326 -1.837 1
1 132 . 9 1 1 A 20 20 LYS H H 20 7.783 8.017 -0.234 1
1 133 . 9 1 1 A 20 20 LYS HA H 20 4.042 4.035 0.007 1
1 140 . 9 1 1 A 20 20 LYS N N 20 117.865 119.292 -1.427 1
1 141 . 9 1 1 A 21 21 LYS H H 21 7.735 7.867 -0.132 1
1 142 . 9 1 1 A 21 21 LYS HA H 21 4.128 4.160 -0.032 1
1 149 . 9 1 1 A 21 21 LYS N N 21 118.498 118.557 -0.059 1
1 150 . 9 1 1 A 22 22 LEU H H 22 7.962 7.649 0.313 1
1 151 . 9 1 1 A 22 22 LEU HA H 22 4.214 4.111 0.103 1
1 161 . 9 1 1 A 22 22 LEU N N 22 118.736 121.044 -2.308 1
1 162 . 9 1 1 A 23 23 THR H H 23 8.124 7.792 0.332 1
1 163 . 9 1 1 A 23 23 THR HA H 23 4.109 3.914 0.195 1
1 168 . 9 1 1 A 23 23 THR N N 23 114.112 114.743 -0.631 1
1 169 . 9 1 1 A 24 24 ARG H H 24 7.735 7.750 -0.015 1
1 170 . 9 1 1 A 24 24 ARG HA H 24 4.129 3.948 0.181 1
1 178 . 9 1 1 A 24 24 ARG N N 24 118.498 119.976 -1.478 1
1 180 . 9 1 1 A 25 25 ALA H H 25 8.158 8.112 0.046 1
1 181 . 9 1 1 A 25 25 ALA HA H 25 4.016 4.108 -0.092 1
1 185 . 9 1 1 A 25 25 ALA N N 25 121.452 121.715 -0.263 1
1 186 . 9 1 1 A 26 26 GLN H H 26 8.083 8.372 -0.289 1
1 187 . 9 1 1 A 26 26 GLN HA H 26 3.853 3.992 -0.139 1
1 194 . 9 1 1 A 26 26 GLN N N 26 117.222 118.628 -1.406 1
1 196 . 9 1 1 A 27 27 GLU H H 27 8.091 8.311 -0.220 1
1 197 . 9 1 1 A 27 27 GLU HA H 27 3.900 4.140 -0.240 1
1 202 . 9 1 1 A 27 27 GLU N N 27 118.736 119.141 -0.405 1
1 203 . 9 1 1 A 28 28 LYS H H 28 7.873 7.841 0.032 1
1 204 . 9 1 1 A 28 28 LYS HA H 28 4.053 4.019 0.034 1
1 213 . 9 1 1 A 28 28 LYS N N 28 117.876 120.083 -2.207 1
1 214 . 9 1 1 A 29 29 VAL H H 29 7.824 7.577 0.247 1
1 215 . 9 1 1 A 29 29 VAL HA H 29 3.659 3.826 -0.167 1
1 223 . 9 1 1 A 29 29 VAL N N 29 118.301 115.695 2.606 1
1 224 . 9 1 1 A 30 30 LEU H H 30 8.016 7.993 0.023 1
1 225 . 9 1 1 A 30 30 LEU HA H 30 4.021 4.205 -0.184 1
1 234 . 9 1 1 A 30 30 LEU N N 30 119.386 121.958 -2.572 1
1 235 . 9 1 1 A 31 31 GLN H H 31 7.797 7.926 -0.129 1
1 236 . 9 1 1 A 31 31 GLN HA H 31 4.049 4.178 -0.129 1
1 243 . 9 1 1 A 31 31 GLN N N 31 116.048 118.233 -2.185 1
1 245 . 9 1 1 A 32 32 LYS H H 32 7.636 7.712 -0.076 1
1 246 . 9 1 1 A 32 32 LYS HA H 32 4.212 4.161 0.051 1
1 255 . 9 1 1 A 32 32 LYS N N 32 117.243 117.714 -0.471 1
1 256 . 9 1 1 A 33 33 LEU H H 33 7.710 8.005 -0.295 1
1 257 . 9 1 1 A 33 33 LEU HA H 33 4.139 4.053 0.086 1
1 267 . 9 1 1 A 33 33 LEU N N 33 118.498 120.440 -1.942 1
1 1 . 10 1 1 A 2 2 ALA H H 2 8.685 8.656 0.029 1
1 2 . 10 1 1 A 2 2 ALA HA H 2 4.248 4.722 -0.474 1
1 6 . 10 1 1 A 2 2 ALA N N 2 126.556 127.062 -0.506 1
1 7 . 10 1 1 A 3 3 GLU H H 3 8.498 8.609 -0.111 1
1 8 . 10 1 1 A 3 3 GLU HA H 3 4.176 4.467 -0.291 1
1 13 . 10 1 1 A 3 3 GLU N N 3 120.184 118.017 2.167 1
1 14 . 10 1 1 A 4 4 MET H H 4 8.508 8.671 -0.163 1
1 15 . 10 1 1 A 4 4 MET HA H 4 4.392 4.227 0.165 1
1 20 . 10 1 1 A 4 4 MET N N 4 121.618 122.310 -0.692 1
1 21 . 10 1 1 A 5 5 GLY H H 5 8.426 7.615 0.811 1
1 22 . 10 1 1 A 5 5 GLY HA2 H 5 3.909 4.009 -0.100 1
1 23 . 10 1 1 A 5 5 GLY HA3 H 5 3.908 4.009 -0.101 1
1 24 . 10 1 1 A 5 5 GLY N N 5 109.499 106.857 2.642 1
1 25 . 10 1 1 A 6 6 SER H H 6 8.267 7.969 0.298 1
1 26 . 10 1 1 A 6 6 SER HA H 6 4.339 4.203 0.136 1
1 29 . 10 1 1 A 6 6 SER N N 6 115.882 110.949 4.933 1
1 30 . 10 1 1 A 7 7 LYS H H 7 8.386 8.527 -0.141 1
1 31 . 10 1 1 A 7 7 LYS HA H 7 4.225 4.028 0.197 1
1 40 . 10 1 1 A 7 7 LYS N N 7 122.478 119.051 3.427 1
1 41 . 10 1 1 A 8 8 GLY H H 8 8.296 8.324 -0.028 1
1 42 . 10 1 1 A 8 8 GLY HA2 H 8 3.912 3.897 0.015 1
1 43 . 10 1 1 A 8 8 GLY HA3 H 8 3.856 3.897 -0.041 1
1 44 . 10 1 1 A 8 8 GLY N N 8 108.556 108.827 -0.271 1
1 45 . 10 1 1 A 9 9 VAL H H 9 8.036 8.226 -0.190 1
1 46 . 10 1 1 A 9 9 VAL HA H 9 3.914 3.715 0.199 1
1 54 . 10 1 1 A 9 9 VAL N N 9 120.540 119.671 0.869 1
1 55 . 10 1 1 A 10 10 THR H H 10 7.730 7.436 0.294 1
1 56 . 10 1 1 A 10 10 THR HA H 10 4.224 4.256 -0.032 1
1 61 . 10 1 1 A 10 10 THR N N 10 116.338 116.588 -0.250 1
1 62 . 10 1 1 A 11 11 ALA H H 11 8.781 8.153 0.628 1
1 63 . 10 1 1 A 11 11 ALA HA H 11 4.005 4.145 -0.140 1
1 67 . 10 1 1 A 11 11 ALA N N 11 124.559 123.501 1.058 1
1 68 . 10 1 1 A 12 12 GLY H H 12 8.442 7.969 0.473 1
1 69 . 10 1 1 A 12 12 GLY HA2 H 12 3.899 3.999 -0.100 1
1 70 . 10 1 1 A 12 12 GLY HA3 H 12 3.765 3.999 -0.234 1
1 71 . 10 1 1 A 12 12 GLY N N 12 105.667 106.725 -1.058 1
1 72 . 10 1 1 A 13 13 LYS H H 13 7.926 7.913 0.013 1
1 73 . 10 1 1 A 13 13 LYS HA H 13 4.145 3.964 0.181 1
1 80 . 10 1 1 A 13 13 LYS N N 13 121.991 120.952 1.039 1
1 81 . 10 1 1 A 14 14 ILE H H 14 8.055 7.817 0.238 1
1 82 . 10 1 1 A 14 14 ILE HA H 14 3.764 3.734 0.030 1
1 92 . 10 1 1 A 14 14 ILE N N 14 120.540 117.747 2.793 1
1 93 . 10 1 1 A 15 15 ALA H H 15 8.535 8.159 0.376 1
1 94 . 10 1 1 A 15 15 ALA HA H 15 3.920 3.995 -0.075 1
1 98 . 10 1 1 A 15 15 ALA N N 15 122.578 125.079 -2.501 1
1 99 . 10 1 1 A 16 16 SER H H 16 8.154 8.155 -0.001 1
1 100 . 10 1 1 A 16 16 SER HA H 16 4.185 4.112 0.073 1
1 103 . 10 1 1 A 16 16 SER N N 16 112.609 113.219 -0.610 1
1 104 . 10 1 1 A 17 17 ASN H H 17 7.984 7.728 0.256 1
1 105 . 10 1 1 A 17 17 ASN HA H 17 4.457 4.495 -0.038 1
1 110 . 10 1 1 A 17 17 ASN N N 17 120.008 119.986 0.022 1
1 112 . 10 1 1 A 18 18 VAL H H 18 8.263 7.617 0.646 1
1 113 . 10 1 1 A 18 18 VAL HA H 18 3.569 3.847 -0.278 1
1 121 . 10 1 1 A 18 18 VAL N N 18 119.552 116.948 2.604 1
1 122 . 10 1 1 A 19 19 GLN H H 19 8.322 8.206 0.116 1
1 123 . 10 1 1 A 19 19 GLN HA H 19 3.822 3.925 -0.103 1
1 130 . 10 1 1 A 19 19 GLN N N 19 119.489 121.163 -1.674 1
1 132 . 10 1 1 A 20 20 LYS H H 20 7.783 7.935 -0.152 1
1 133 . 10 1 1 A 20 20 LYS HA H 20 4.042 4.200 -0.158 1
1 140 . 10 1 1 A 20 20 LYS N N 20 117.865 119.381 -1.516 1
1 141 . 10 1 1 A 21 21 LYS H H 21 7.735 7.893 -0.158 1
1 142 . 10 1 1 A 21 21 LYS HA H 21 4.128 4.108 0.020 1
1 149 . 10 1 1 A 21 21 LYS N N 21 118.498 118.315 0.183 1
1 150 . 10 1 1 A 22 22 LEU H H 22 7.962 7.642 0.320 1
1 151 . 10 1 1 A 22 22 LEU HA H 22 4.214 4.242 -0.028 1
1 161 . 10 1 1 A 22 22 LEU N N 22 118.736 118.238 0.498 1
1 162 . 10 1 1 A 23 23 THR H H 23 8.124 8.146 -0.022 1
1 163 . 10 1 1 A 23 23 THR HA H 23 4.109 3.867 0.242 1
1 168 . 10 1 1 A 23 23 THR N N 23 114.112 114.863 -0.751 1
1 169 . 10 1 1 A 24 24 ARG H H 24 7.735 8.129 -0.394 1
1 170 . 10 1 1 A 24 24 ARG HA H 24 4.129 3.931 0.198 1
1 178 . 10 1 1 A 24 24 ARG N N 24 118.498 120.135 -1.637 1
1 180 . 10 1 1 A 25 25 ALA H H 25 8.158 8.096 0.062 1
1 181 . 10 1 1 A 25 25 ALA HA H 25 4.016 4.112 -0.096 1
1 185 . 10 1 1 A 25 25 ALA N N 25 121.452 120.567 0.885 1
1 186 . 10 1 1 A 26 26 GLN H H 26 8.083 8.274 -0.191 1
1 187 . 10 1 1 A 26 26 GLN HA H 26 3.853 4.083 -0.230 1
1 194 . 10 1 1 A 26 26 GLN N N 26 117.222 118.534 -1.312 1
1 196 . 10 1 1 A 27 27 GLU H H 27 8.091 8.476 -0.385 1
1 197 . 10 1 1 A 27 27 GLU HA H 27 3.900 4.087 -0.187 1
1 202 . 10 1 1 A 27 27 GLU N N 27 118.736 120.974 -2.238 1
1 203 . 10 1 1 A 28 28 LYS H H 28 7.873 7.766 0.107 1
1 204 . 10 1 1 A 28 28 LYS HA H 28 4.053 4.042 0.011 1
1 213 . 10 1 1 A 28 28 LYS N N 28 117.876 120.082 -2.206 1
1 214 . 10 1 1 A 29 29 VAL H H 29 7.824 7.593 0.231 1
1 215 . 10 1 1 A 29 29 VAL HA H 29 3.659 3.826 -0.167 1
1 223 . 10 1 1 A 29 29 VAL N N 29 118.301 115.781 2.520 1
1 224 . 10 1 1 A 30 30 LEU H H 30 8.016 8.065 -0.049 1
1 225 . 10 1 1 A 30 30 LEU HA H 30 4.021 4.141 -0.120 1
1 234 . 10 1 1 A 30 30 LEU N N 30 119.386 125.540 -6.154 1
1 235 . 10 1 1 A 31 31 GLN H H 31 7.797 7.718 0.079 1
1 236 . 10 1 1 A 31 31 GLN HA H 31 4.049 4.104 -0.055 1
1 243 . 10 1 1 A 31 31 GLN N N 31 116.048 118.447 -2.399 1
1 245 . 10 1 1 A 32 32 LYS H H 32 7.636 8.022 -0.386 1
1 246 . 10 1 1 A 32 32 LYS HA H 32 4.212 4.376 -0.164 1
1 255 . 10 1 1 A 32 32 LYS N N 32 117.243 117.321 -0.078 1
1 256 . 10 1 1 A 33 33 LEU H H 33 7.710 8.014 -0.304 1
1 257 . 10 1 1 A 33 33 LEU HA H 33 4.139 4.308 -0.169 1
1 267 . 10 1 1 A 33 33 LEU N N 33 118.498 119.903 -1.405 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 0 0.000 1
3 1 1 1 "RMS(OBS, PRED)" CB 0 0.000 1
4 1 1 1 "RMS(OBS, PRED)" H 32 0.404 1
5 1 1 1 "RMS(OBS, PRED)" HA 35 0.186 1
6 1 1 1 "RMS(OBS, PRED)" N 32 2.189 1
7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1
8 1 2 1 "RMS(OBS, PRED)" CA 0 0.000 1
9 1 2 1 "RMS(OBS, PRED)" CB 0 0.000 1
10 1 2 1 "RMS(OBS, PRED)" H 32 0.364 1
11 1 2 1 "RMS(OBS, PRED)" HA 35 0.185 1
12 1 2 1 "RMS(OBS, PRED)" N 32 2.256 1
13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1
14 1 3 1 "RMS(OBS, PRED)" CA 0 0.000 1
15 1 3 1 "RMS(OBS, PRED)" CB 0 0.000 1
16 1 3 1 "RMS(OBS, PRED)" H 32 0.332 1
17 1 3 1 "RMS(OBS, PRED)" HA 35 0.224 1
18 1 3 1 "RMS(OBS, PRED)" N 32 2.526 1
19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1
20 1 4 1 "RMS(OBS, PRED)" CA 0 0.000 1
21 1 4 1 "RMS(OBS, PRED)" CB 0 0.000 1
22 1 4 1 "RMS(OBS, PRED)" H 32 0.303 1
23 1 4 1 "RMS(OBS, PRED)" HA 35 0.158 1
24 1 4 1 "RMS(OBS, PRED)" N 32 2.483 1
25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1
26 1 5 1 "RMS(OBS, PRED)" CA 0 0.000 1
27 1 5 1 "RMS(OBS, PRED)" CB 0 0.000 1
28 1 5 1 "RMS(OBS, PRED)" H 32 0.370 1
29 1 5 1 "RMS(OBS, PRED)" HA 35 0.234 1
30 1 5 1 "RMS(OBS, PRED)" N 32 2.366 1
31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1
32 1 6 1 "RMS(OBS, PRED)" CA 0 0.000 1
33 1 6 1 "RMS(OBS, PRED)" CB 0 0.000 1
34 1 6 1 "RMS(OBS, PRED)" H 32 0.396 1
35 1 6 1 "RMS(OBS, PRED)" HA 35 0.159 1
36 1 6 1 "RMS(OBS, PRED)" N 32 2.085 1
37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1
38 1 7 1 "RMS(OBS, PRED)" CA 0 0.000 1
39 1 7 1 "RMS(OBS, PRED)" CB 0 0.000 1
40 1 7 1 "RMS(OBS, PRED)" H 32 0.362 1
41 1 7 1 "RMS(OBS, PRED)" HA 35 0.156 1
42 1 7 1 "RMS(OBS, PRED)" N 32 3.029 1
43 1 8 1 "RMS(OBS, PRED)" C 0 0.000 1
44 1 8 1 "RMS(OBS, PRED)" CA 0 0.000 1
45 1 8 1 "RMS(OBS, PRED)" CB 0 0.000 1
46 1 8 1 "RMS(OBS, PRED)" H 32 0.325 1
47 1 8 1 "RMS(OBS, PRED)" HA 35 0.301 1
48 1 8 1 "RMS(OBS, PRED)" N 32 2.086 1
49 1 9 1 "RMS(OBS, PRED)" C 0 0.000 1
50 1 9 1 "RMS(OBS, PRED)" CA 0 0.000 1
51 1 9 1 "RMS(OBS, PRED)" CB 0 0.000 1
52 1 9 1 "RMS(OBS, PRED)" H 32 0.362 1
53 1 9 1 "RMS(OBS, PRED)" HA 35 0.199 1
54 1 9 1 "RMS(OBS, PRED)" N 32 2.384 1
55 1 10 1 "RMS(OBS, PRED)" C 0 0.000 1
56 1 10 1 "RMS(OBS, PRED)" CA 0 0.000 1
57 1 10 1 "RMS(OBS, PRED)" CB 0 0.000 1
58 1 10 1 "RMS(OBS, PRED)" H 32 0.314 1
59 1 10 1 "RMS(OBS, PRED)" HA 35 0.171 1
60 1 10 1 "RMS(OBS, PRED)" N 32 2.177 1
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Conformer_type "average"
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 1 . 1 1 A 2 2 ALA H H 2 8.685 8.024 0.661 2
1 2 . 1 1 A 2 2 ALA HA H 2 4.248 4.500 -0.252 2
1 6 . 1 1 A 2 2 ALA N N 2 126.556 121.152 5.404 2
1 7 . 1 1 A 3 3 GLU H H 3 8.498 8.410 0.088 2
1 8 . 1 1 A 3 3 GLU HA H 3 4.176 4.642 -0.466 2
1 13 . 1 1 A 3 3 GLU N N 3 120.184 120.030 0.154 2
1 14 . 1 1 A 4 4 MET H H 4 8.508 8.591 -0.083 2
1 15 . 1 1 A 4 4 MET HA H 4 4.392 4.572 -0.180 2
1 20 . 1 1 A 4 4 MET N N 4 121.618 124.139 -2.521 2
1 21 . 1 1 A 5 5 GLY H H 5 8.426 8.096 0.330 2
1 22 . 1 1 A 5 5 GLY HA2 H 5 3.909 3.985 -0.076 2
1 23 . 1 1 A 5 5 GLY HA3 H 5 3.908 3.985 -0.077 2
1 24 . 1 1 A 5 5 GLY N N 5 109.499 109.064 0.435 2
1 25 . 1 1 A 6 6 SER H H 6 8.267 8.059 0.208 2
1 26 . 1 1 A 6 6 SER HA H 6 4.339 4.433 -0.094 2
1 29 . 1 1 A 6 6 SER N N 6 115.882 113.394 2.488 2
1 30 . 1 1 A 7 7 LYS H H 7 8.386 8.378 0.008 2
1 31 . 1 1 A 7 7 LYS HA H 7 4.225 4.309 -0.084 2
1 40 . 1 1 A 7 7 LYS N N 7 122.478 120.966 1.512 2
1 41 . 1 1 A 8 8 GLY H H 8 8.296 8.145 0.151 2
1 42 . 1 1 A 8 8 GLY HA2 H 8 3.912 4.003 -0.091 2
1 43 . 1 1 A 8 8 GLY HA3 H 8 3.856 4.003 -0.147 2
1 44 . 1 1 A 8 8 GLY N N 8 108.556 108.908 -0.352 2
1 45 . 1 1 A 9 9 VAL H H 9 8.036 7.985 0.051 2
1 46 . 1 1 A 9 9 VAL HA H 9 3.914 3.795 0.119 2
1 54 . 1 1 A 9 9 VAL N N 9 120.540 120.029 0.511 2
1 55 . 1 1 A 10 10 THR H H 10 7.730 7.745 -0.015 2
1 56 . 1 1 A 10 10 THR HA H 10 4.224 4.130 0.094 2
1 61 . 1 1 A 10 10 THR N N 10 116.338 115.973 0.365 2
1 62 . 1 1 A 11 11 ALA H H 11 8.781 8.192 0.589 2
1 63 . 1 1 A 11 11 ALA HA H 11 4.005 4.098 -0.093 2
1 67 . 1 1 A 11 11 ALA N N 11 124.559 123.378 1.181 2
1 68 . 1 1 A 12 12 GLY H H 12 8.442 7.915 0.527 2
1 69 . 1 1 A 12 12 GLY HA2 H 12 3.899 3.995 -0.096 2
1 70 . 1 1 A 12 12 GLY HA3 H 12 3.765 3.995 -0.230 2
1 71 . 1 1 A 12 12 GLY N N 12 105.667 106.298 -0.631 2
1 72 . 1 1 A 13 13 LYS H H 13 7.926 7.844 0.082 2
1 73 . 1 1 A 13 13 LYS HA H 13 4.145 3.971 0.174 2
1 80 . 1 1 A 13 13 LYS N N 13 121.991 120.965 1.026 2
1 81 . 1 1 A 14 14 ILE H H 14 8.055 7.646 0.409 2
1 82 . 1 1 A 14 14 ILE HA H 14 3.764 3.736 0.028 2
1 92 . 1 1 A 14 14 ILE N N 14 120.540 117.736 2.804 2
1 93 . 1 1 A 15 15 ALA H H 15 8.535 8.203 0.332 2
1 94 . 1 1 A 15 15 ALA HA H 15 3.920 4.000 -0.080 2
1 98 . 1 1 A 15 15 ALA N N 15 122.578 125.002 -2.424 2
1 99 . 1 1 A 16 16 SER H H 16 8.154 8.202 -0.048 2
1 100 . 1 1 A 16 16 SER HA H 16 4.185 4.113 0.072 2
1 103 . 1 1 A 16 16 SER N N 16 112.609 113.201 -0.592 2
1 104 . 1 1 A 17 17 ASN H H 17 7.984 7.758 0.227 2
1 105 . 1 1 A 17 17 ASN HA H 17 4.457 4.543 -0.086 2
1 110 . 1 1 A 17 17 ASN N N 17 120.008 120.026 -0.018 2
1 112 . 1 1 A 18 18 VAL H H 18 8.263 7.601 0.662 2
1 113 . 1 1 A 18 18 VAL HA H 18 3.569 3.853 -0.284 2
1 121 . 1 1 A 18 18 VAL N N 18 119.552 116.580 2.972 2
1 122 . 1 1 A 19 19 GLN H H 19 8.322 8.333 -0.011 2
1 123 . 1 1 A 19 19 GLN HA H 19 3.822 3.934 -0.112 2
1 130 . 1 1 A 19 19 GLN N N 19 119.489 121.223 -1.734 2
1 132 . 1 1 A 20 20 LYS H H 20 7.783 7.745 0.038 2
1 133 . 1 1 A 20 20 LYS HA H 20 4.042 4.104 -0.062 2
1 140 . 1 1 A 20 20 LYS N N 20 117.865 118.889 -1.024 2
1 141 . 1 1 A 21 21 LYS H H 21 7.735 7.846 -0.112 2
1 142 . 1 1 A 21 21 LYS HA H 21 4.128 4.132 -0.004 2
1 149 . 1 1 A 21 21 LYS N N 21 118.498 118.566 -0.068 2
1 150 . 1 1 A 22 22 LEU H H 22 7.962 7.660 0.302 2
1 151 . 1 1 A 22 22 LEU HA H 22 4.214 4.212 0.002 2
1 161 . 1 1 A 22 22 LEU N N 22 118.736 119.218 -0.482 2
1 162 . 1 1 A 23 23 THR H H 23 8.124 8.010 0.114 2
1 163 . 1 1 A 23 23 THR HA H 23 4.109 3.899 0.210 2
1 168 . 1 1 A 23 23 THR N N 23 114.112 115.013 -0.901 2
1 169 . 1 1 A 24 24 ARG H H 24 7.735 7.921 -0.186 2
1 170 . 1 1 A 24 24 ARG HA H 24 4.129 3.952 0.177 2
1 178 . 1 1 A 24 24 ARG N N 24 118.498 120.018 -1.520 2
1 180 . 1 1 A 25 25 ALA H H 25 8.158 8.012 0.146 2
1 181 . 1 1 A 25 25 ALA HA H 25 4.016 4.111 -0.095 2
1 185 . 1 1 A 25 25 ALA N N 25 121.452 121.534 -0.082 2
1 186 . 1 1 A 26 26 GLN H H 26 8.083 8.331 -0.248 2
1 187 . 1 1 A 26 26 GLN HA H 26 3.853 4.033 -0.180 2
1 194 . 1 1 A 26 26 GLN N N 26 117.222 118.527 -1.305 2
1 196 . 1 1 A 27 27 GLU H H 27 8.091 8.275 -0.184 2
1 197 . 1 1 A 27 27 GLU HA H 27 3.900 4.116 -0.216 2
1 202 . 1 1 A 27 27 GLU N N 27 118.736 119.687 -0.951 2
1 203 . 1 1 A 28 28 LYS H H 28 7.873 7.790 0.083 2
1 204 . 1 1 A 28 28 LYS HA H 28 4.053 4.030 0.023 2
1 213 . 1 1 A 28 28 LYS N N 28 117.876 119.786 -1.910 2
1 214 . 1 1 A 29 29 VAL H H 29 7.824 7.560 0.264 2
1 215 . 1 1 A 29 29 VAL HA H 29 3.659 3.829 -0.170 2
1 223 . 1 1 A 29 29 VAL N N 29 118.301 115.902 2.399 2
1 224 . 1 1 A 30 30 LEU H H 30 8.016 8.042 -0.026 2
1 225 . 1 1 A 30 30 LEU HA H 30 4.021 4.162 -0.141 2
1 234 . 1 1 A 30 30 LEU N N 30 119.386 122.481 -3.095 2
1 235 . 1 1 A 31 31 GLN H H 31 7.797 7.758 0.039 2
1 236 . 1 1 A 31 31 GLN HA H 31 4.049 4.189 -0.140 2
1 243 . 1 1 A 31 31 GLN N N 31 116.048 118.144 -2.096 2
1 245 . 1 1 A 32 32 LYS H H 32 7.636 7.880 -0.244 2
1 246 . 1 1 A 32 32 LYS HA H 32 4.212 4.279 -0.067 2
1 255 . 1 1 A 32 32 LYS N N 32 117.243 117.447 -0.204 2
1 256 . 1 1 A 33 33 LEU H H 33 7.710 8.144 -0.434 2
1 257 . 1 1 A 33 33 LEU HA H 33 4.139 4.119 0.020 2
1 267 . 1 1 A 33 33 LEU N N 33 118.498 120.117 -1.619 2
stop_
save_