REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vsp_1_Y DATA FIRST_RESID 5 DATA SEQUENCE PVPKKKTSKA RRDARRSHHA LTPPILVPCP ECKAMKPPHT VCPECGYYAG DATA SEQUENCE RKVLEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 V N -1.014 118.900 119.914 -0.001 0.000 4.181 6 V HA -0.055 4.065 4.120 -0.000 0.000 0.409 6 V C -1.835 174.259 176.094 -0.001 0.000 0.653 6 V CA -0.342 61.958 62.300 -0.001 0.000 1.746 6 V CB -2.186 29.637 31.823 -0.000 0.000 2.149 6 V HN 0.863 nan 8.190 nan 0.000 0.486 7 P HA 0.612 nan 4.420 nan 0.000 0.281 7 P C -0.781 176.518 177.300 -0.002 0.000 1.264 7 P CA -0.670 62.429 63.100 -0.002 0.000 0.824 7 P CB 1.220 32.919 31.700 -0.002 0.000 1.092 8 K N 1.678 122.076 120.400 -0.002 0.000 2.354 8 K HA 0.547 4.867 4.320 -0.000 0.000 0.257 8 K C -0.340 176.258 176.600 -0.003 0.000 1.062 8 K CA -0.527 55.759 56.287 -0.002 0.000 0.971 8 K CB 0.816 33.314 32.500 -0.002 0.000 1.305 8 K HN 0.294 nan 8.250 nan 0.000 0.449 9 K N 1.318 121.716 120.400 -0.003 0.000 2.960 9 K HA 0.182 4.502 4.320 -0.000 0.000 0.296 9 K C -1.335 175.263 176.600 -0.004 0.000 1.092 9 K CA -0.633 55.652 56.287 -0.003 0.000 0.847 9 K CB 0.816 33.314 32.500 -0.004 0.000 1.458 9 K HN 0.185 nan 8.250 nan 0.000 0.359 10 K N -0.462 119.936 120.400 -0.004 0.000 2.894 10 K HA 0.637 4.957 4.320 -0.000 0.000 0.325 10 K C -0.616 175.981 176.600 -0.006 0.000 0.984 10 K CA 0.303 56.587 56.287 -0.004 0.000 1.266 10 K CB 0.346 32.843 32.500 -0.004 0.000 1.423 10 K HN 0.783 nan 8.250 nan 0.000 0.614 11 T N -1.817 112.733 114.554 -0.006 0.000 2.900 11 T HA 0.526 4.876 4.350 -0.000 0.000 0.303 11 T C -1.170 173.524 174.700 -0.010 0.000 1.142 11 T CA -1.026 61.069 62.100 -0.008 0.000 1.007 11 T CB 1.363 70.225 68.868 -0.009 0.000 1.156 11 T HN 0.395 nan 8.240 nan 0.000 0.490 12 S N 0.690 116.383 115.700 -0.012 0.000 2.498 12 S HA 0.373 4.843 4.470 -0.000 0.000 0.324 12 S C 0.557 175.148 174.600 -0.016 0.000 1.071 12 S CA -1.115 57.078 58.200 -0.013 0.000 1.113 12 S CB 1.153 64.346 63.200 -0.012 0.000 0.976 12 S HN 0.784 nan 8.310 nan 0.000 0.462 13 K N 1.921 122.311 120.400 -0.016 0.000 2.520 13 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 13 K C 1.956 178.543 176.600 -0.022 0.000 1.043 13 K CA 0.911 57.186 56.287 -0.020 0.000 0.944 13 K CB -0.465 32.025 32.500 -0.016 0.000 0.770 13 K HN 0.745 nan 8.250 nan 0.000 0.480 14 A N 2.146 124.954 122.820 -0.019 0.000 1.844 14 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 14 A C 2.012 179.581 177.584 -0.026 0.000 1.217 14 A CA 1.616 53.641 52.037 -0.019 0.000 0.644 14 A CB -0.574 18.417 19.000 -0.015 0.000 0.850 14 A HN 0.213 nan 8.150 nan 0.000 0.456 15 R N -0.068 120.415 120.500 -0.028 0.000 2.241 15 R HA -0.127 4.213 4.340 -0.000 0.000 0.224 15 R C 2.212 178.482 176.300 -0.050 0.000 1.101 15 R CA 1.397 57.475 56.100 -0.037 0.000 0.995 15 R CB -0.367 29.913 30.300 -0.034 0.000 0.870 15 R HN 0.764 nan 8.270 nan 0.000 0.463 16 R N 0.776 121.248 120.500 -0.046 0.000 2.103 16 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 16 R C 1.681 177.928 176.300 -0.088 0.000 1.132 16 R CA 2.284 58.347 56.100 -0.061 0.000 0.925 16 R CB -1.103 29.169 30.300 -0.047 0.000 0.842 16 R HN 0.067 nan 8.270 nan 0.000 0.430 17 D N -0.218 120.139 120.400 -0.071 0.000 2.317 17 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 17 D C 1.377 177.640 176.300 -0.063 0.000 0.966 17 D CA 1.047 55.001 54.000 -0.078 0.000 0.876 17 D CB 0.170 40.942 40.800 -0.047 0.000 0.927 17 D HN 0.494 nan 8.370 nan 0.000 0.519 18 A N 0.824 123.613 122.820 -0.053 0.000 2.206 18 A HA -0.090 4.230 4.320 -0.000 0.000 0.211 18 A C 1.951 179.491 177.584 -0.074 0.000 1.158 18 A CA 0.505 52.518 52.037 -0.039 0.000 0.761 18 A CB -0.241 18.740 19.000 -0.032 0.000 0.801 18 A HN 0.295 nan 8.150 nan 0.000 0.473 19 R N -1.516 118.921 120.500 -0.105 0.000 2.432 19 R HA 0.316 4.656 4.340 -0.000 0.000 0.260 19 R C 0.566 176.785 176.300 -0.134 0.000 0.935 19 R CA 0.031 56.047 56.100 -0.140 0.000 1.080 19 R CB 0.068 30.305 30.300 -0.105 0.000 1.155 19 R HN 0.251 nan 8.270 nan 0.000 0.531 20 R N -0.584 119.820 120.500 -0.159 0.000 2.549 20 R HA 0.291 4.631 4.340 -0.000 0.000 0.399 20 R C 0.654 176.943 176.300 -0.018 0.000 0.964 20 R CA 0.062 55.984 56.100 -0.297 0.000 1.173 20 R CB 1.054 30.871 30.300 -0.804 0.000 1.535 20 R HN 0.053 nan 8.270 nan 0.000 0.551 21 S N 0.442 116.188 115.700 0.078 0.000 2.382 21 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 21 S C 1.241 175.959 174.600 0.196 0.000 1.027 21 S CA 1.344 59.622 58.200 0.130 0.000 0.991 21 S CB -0.198 63.105 63.200 0.172 0.000 0.823 21 S HN 0.409 nan 8.310 nan 0.000 0.469 22 H N 0.791 119.894 119.070 0.055 0.000 2.353 22 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 22 H C 1.990 177.402 175.328 0.140 0.000 1.090 22 H CA 1.453 57.552 56.048 0.085 0.000 1.327 22 H CB -0.695 29.118 29.762 0.085 0.000 1.383 22 H HN 0.564 nan 8.280 nan 0.000 0.508 23 H N 0.371 119.517 119.070 0.127 0.000 2.272 23 H HA -0.173 4.383 4.556 -0.000 0.000 0.289 23 H C 1.316 176.668 175.328 0.039 0.000 1.100 23 H CA 0.640 56.727 56.048 0.064 0.000 1.209 23 H CB -0.286 29.502 29.762 0.043 0.000 1.348 23 H HN 0.480 nan 8.280 nan 0.000 0.481 24 A N 0.020 122.946 122.820 0.178 0.000 6.759 24 A HA -0.237 4.083 4.320 -0.000 0.000 0.308 24 A C -0.258 177.359 177.584 0.056 0.000 2.086 24 A CA 0.648 52.734 52.037 0.082 0.000 1.123 24 A CB -0.687 18.337 19.000 0.039 0.000 1.078 24 A HN 0.290 nan 8.150 nan 0.000 0.457 25 L N 1.049 122.291 121.223 0.031 0.000 2.294 25 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 25 L C 0.651 177.524 176.870 0.006 0.000 1.015 25 L CA 1.063 55.913 54.840 0.018 0.000 0.831 25 L CB 0.801 42.870 42.059 0.015 0.000 1.217 25 L HN 1.257 nan 8.230 nan 0.000 0.420 26 T N 6.615 121.169 114.554 0.001 0.000 2.743 26 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 26 T C -2.161 172.534 174.700 -0.008 0.000 0.972 26 T CA -1.114 60.982 62.100 -0.006 0.000 0.967 26 T CB 0.709 69.571 68.868 -0.009 0.000 0.926 26 T HN 0.549 nan 8.240 nan 0.000 0.459 27 P HA 0.418 nan 4.420 nan 0.000 0.279 27 P C -2.604 174.686 177.300 -0.015 0.000 1.239 27 P CA -1.369 61.724 63.100 -0.011 0.000 0.789 27 P CB 0.253 31.946 31.700 -0.011 0.000 0.933 28 P HA 0.168 nan 4.420 nan 0.000 0.287 28 P C 0.758 178.041 177.300 -0.028 0.000 1.294 28 P CA -0.477 62.609 63.100 -0.023 0.000 0.776 28 P CB 0.604 32.290 31.700 -0.023 0.000 0.889 29 I N 1.313 121.864 120.570 -0.033 0.000 3.495 29 I HA 0.077 4.247 4.170 -0.000 0.000 0.273 29 I C -0.289 175.804 176.117 -0.040 0.000 1.313 29 I CA 0.040 61.318 61.300 -0.035 0.000 1.313 29 I CB -0.756 37.219 38.000 -0.041 0.000 1.355 29 I HN 0.245 nan 8.210 nan 0.000 0.623 30 L N 2.817 124.017 121.223 -0.038 0.000 2.580 30 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 30 L C -0.313 176.535 176.870 -0.037 0.000 0.955 30 L CA -0.422 54.394 54.840 -0.040 0.000 0.886 30 L CB 1.513 43.554 42.059 -0.031 0.000 1.263 30 L HN 0.697 nan 8.230 nan 0.000 0.406 31 V N 2.697 122.584 119.914 -0.046 0.000 3.193 31 V HA 0.843 4.963 4.120 -0.000 0.000 0.320 31 V C -2.556 173.518 176.094 -0.033 0.000 1.112 31 V CA -2.183 60.097 62.300 -0.033 0.000 1.026 31 V CB 1.420 33.225 31.823 -0.030 0.000 1.128 31 V HN 0.638 nan 8.190 nan 0.000 0.452 32 P HA 0.518 nan 4.420 nan 0.000 0.274 32 P C -0.931 176.354 177.300 -0.026 0.000 1.256 32 P CA -0.343 62.751 63.100 -0.011 0.000 0.795 32 P CB 0.517 32.225 31.700 0.013 0.000 1.038 33 C N 1.175 120.464 119.300 -0.019 0.000 3.015 33 C HA 0.106 4.566 4.460 -0.000 0.000 0.372 33 C C -1.891 173.094 174.990 -0.007 0.000 1.057 33 C CA -0.614 58.394 59.018 -0.018 0.000 1.328 33 C CB 0.091 27.767 27.740 -0.106 0.000 1.661 33 C HN 0.572 nan 8.230 nan 0.000 0.471 34 P HA 0.016 nan 4.420 nan 0.000 0.214 34 P C 0.870 178.164 177.300 -0.010 0.000 1.206 34 P CA 1.375 64.464 63.100 -0.019 0.000 0.715 34 P CB 0.178 31.847 31.700 -0.051 0.000 0.633 35 E N -1.598 118.592 120.200 -0.016 0.000 3.439 35 E HA -0.287 4.063 4.350 -0.000 0.000 0.385 35 E C 1.728 178.328 176.600 -0.001 0.000 1.557 35 E CA 1.734 58.133 56.400 -0.000 0.000 1.684 35 E CB -2.028 27.691 29.700 0.032 0.000 1.677 35 E HN 0.383 nan 8.360 nan 0.000 0.455 36 C N 0.755 120.059 119.300 0.006 0.000 2.504 36 C HA -0.045 4.415 4.460 -0.000 0.000 0.285 36 C C 1.519 176.506 174.990 -0.005 0.000 1.225 36 C CA 1.152 60.171 59.018 0.002 0.000 1.755 36 C CB -0.757 26.986 27.740 0.005 0.000 2.065 36 C HN 0.552 nan 8.230 nan 0.000 0.452 37 K N -1.544 118.851 120.400 -0.008 0.000 2.165 37 K HA 0.342 4.662 4.320 -0.000 0.000 0.385 37 K C -0.372 176.215 176.600 -0.021 0.000 1.630 37 K CA 0.417 56.696 56.287 -0.014 0.000 1.165 37 K CB -0.178 32.315 32.500 -0.012 0.000 1.401 37 K HN 0.308 nan 8.250 nan 0.000 0.471 38 A N 2.974 125.775 122.820 -0.032 0.000 2.265 38 A HA 0.472 4.792 4.320 -0.000 0.000 0.226 38 A C 0.175 177.729 177.584 -0.050 0.000 1.937 38 A CA 0.940 52.947 52.037 -0.049 0.000 0.771 38 A CB -0.142 18.808 19.000 -0.083 0.000 1.421 38 A HN 0.748 nan 8.150 nan 0.000 0.570 39 M N -0.378 119.187 119.600 -0.058 0.000 2.505 39 M HA -0.113 4.367 4.480 -0.000 0.000 0.194 39 M C -0.810 175.455 176.300 -0.058 0.000 0.771 39 M CA 0.529 55.799 55.300 -0.050 0.000 0.553 39 M CB -2.028 30.552 32.600 -0.034 0.000 1.354 39 M HN 0.519 nan 8.290 nan 0.000 0.874 40 K N 0.876 121.225 120.400 -0.083 0.000 2.156 40 K HA 0.743 5.063 4.320 -0.000 0.000 0.271 40 K C -2.020 174.530 176.600 -0.083 0.000 0.995 40 K CA -1.861 54.375 56.287 -0.085 0.000 0.890 40 K CB 1.062 33.489 32.500 -0.121 0.000 1.073 40 K HN 0.081 nan 8.250 nan 0.000 0.454 41 P HA 0.014 nan 4.420 nan 0.000 0.281 41 P C -2.461 174.763 177.300 -0.127 0.000 1.274 41 P CA -1.098 61.953 63.100 -0.082 0.000 0.794 41 P CB -0.854 30.808 31.700 -0.064 0.000 1.201 42 P HA -0.092 nan 4.420 nan 0.000 0.255 42 P C -0.145 176.905 177.300 -0.416 0.000 1.173 42 P CA 1.088 63.908 63.100 -0.467 0.000 0.780 42 P CB -1.170 30.269 31.700 -0.434 0.000 0.758 43 H N 0.022 119.133 119.070 0.069 0.000 2.655 43 H HA -0.151 4.405 4.556 -0.000 0.000 0.313 43 H C 0.081 175.486 175.328 0.129 0.000 1.141 43 H CA 0.717 56.844 56.048 0.132 0.000 1.138 43 H CB -2.562 27.255 29.762 0.092 0.000 1.446 43 H HN 0.312 nan 8.280 nan 0.000 0.415 44 T N 0.018 114.646 114.554 0.124 0.000 2.788 44 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 44 T C 0.954 175.736 174.700 0.137 0.000 1.007 44 T CA -0.371 61.779 62.100 0.084 0.000 1.005 44 T CB 2.145 71.014 68.868 0.002 0.000 1.012 44 T HN 0.147 nan 8.240 nan 0.000 0.530 45 V N 1.112 121.085 119.914 0.099 0.000 2.462 45 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 45 V C -0.454 175.675 176.094 0.058 0.000 1.020 45 V CA -0.665 61.705 62.300 0.117 0.000 0.857 45 V CB 0.772 32.668 31.823 0.121 0.000 1.013 45 V HN 1.075 nan 8.190 nan 0.000 0.431 46 C N 5.485 124.808 119.300 0.039 0.000 3.323 46 C HA 0.514 4.974 4.460 -0.000 0.000 0.324 46 C C -1.545 173.457 174.990 0.020 0.000 1.428 46 C CA -0.764 58.266 59.018 0.020 0.000 1.368 46 C CB 3.012 30.751 27.740 -0.001 0.000 1.731 46 C HN 0.578 nan 8.230 nan 0.000 0.455 47 P HA -0.043 nan 4.420 nan 0.000 0.229 47 P C 0.015 177.320 177.300 0.009 0.000 1.160 47 P CA 1.015 64.125 63.100 0.018 0.000 0.777 47 P CB 0.101 31.810 31.700 0.015 0.000 0.814 48 E N 0.170 120.367 120.200 -0.005 0.000 2.271 48 E HA -0.005 4.345 4.350 -0.000 0.000 0.255 48 E C 0.901 177.488 176.600 -0.022 0.000 1.177 48 E CA 0.207 56.598 56.400 -0.014 0.000 0.946 48 E CB -0.603 29.083 29.700 -0.023 0.000 1.009 48 E HN 0.279 nan 8.360 nan 0.000 0.451 49 C N 2.432 121.729 119.300 -0.005 0.000 5.812 49 C HA -0.344 4.116 4.460 -0.000 0.000 0.320 49 C C 1.803 176.811 174.990 0.030 0.000 2.365 49 C CA 1.785 60.807 59.018 0.006 0.000 2.127 49 C CB -1.774 25.957 27.740 -0.014 0.000 3.138 49 C HN 1.185 nan 8.230 nan 0.000 0.317 50 G N -0.813 107.996 108.800 0.014 0.000 4.861 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 50 G C 0.534 175.505 174.900 0.118 0.000 1.350 50 G CA 1.960 47.098 45.100 0.064 0.000 1.018 50 G HN 2.087 nan 8.290 nan 0.000 0.712 51 Y N -3.371 116.976 120.300 0.079 0.000 1.617 51 Y HA 0.338 4.888 4.550 -0.000 0.000 0.311 51 Y C 0.404 176.443 175.900 0.232 0.000 1.571 51 Y CA 0.673 58.824 58.100 0.085 0.000 1.063 51 Y CB -0.686 37.745 38.460 -0.048 0.000 5.036 51 Y HN 1.262 nan 8.280 nan 0.000 0.071 52 Y N -1.996 118.472 120.300 0.280 0.000 3.350 52 Y HA 0.620 5.170 4.550 -0.000 0.000 0.362 52 Y C -0.527 175.404 175.900 0.053 0.000 0.981 52 Y CA -0.311 57.864 58.100 0.124 0.000 1.053 52 Y CB -0.502 38.022 38.460 0.106 0.000 1.326 52 Y HN 0.878 nan 8.280 nan 0.000 0.478 53 A N 0.640 123.234 122.820 -0.377 0.000 3.045 53 A HA 0.875 5.195 4.320 -0.000 0.000 0.244 53 A C 0.444 177.826 177.584 -0.337 0.000 0.917 53 A CA 0.227 52.026 52.037 -0.397 0.000 1.075 53 A CB -0.265 18.362 19.000 -0.623 0.000 1.202 53 A HN 1.124 nan 8.150 nan 0.000 0.486 54 G N -0.118 108.559 108.800 -0.206 0.000 2.791 54 G HA2 0.578 4.538 3.960 -0.000 0.000 0.158 54 G HA3 0.578 4.538 3.960 -0.000 0.000 0.158 54 G C -0.738 174.116 174.900 -0.076 0.000 1.193 54 G CA -0.179 44.821 45.100 -0.166 0.000 1.032 54 G HN 0.641 nan 8.290 nan 0.000 0.557 55 R N -0.061 120.407 120.500 -0.053 0.000 3.118 55 R HA 0.312 4.652 4.340 -0.000 0.000 0.215 55 R C -0.387 175.908 176.300 -0.007 0.000 1.651 55 R CA -0.038 56.049 56.100 -0.021 0.000 1.020 55 R CB -0.134 30.152 30.300 -0.024 0.000 1.526 55 R HN 0.541 nan 8.270 nan 0.000 0.485 56 K N 0.035 120.442 120.400 0.013 0.000 3.080 56 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 56 K C 0.211 176.831 176.600 0.033 0.000 1.741 56 K CA 0.739 57.040 56.287 0.023 0.000 1.386 56 K CB 0.090 32.610 32.500 0.033 0.000 2.059 56 K HN 0.137 nan 8.250 nan 0.000 0.612 57 V N -0.129 119.813 119.914 0.047 0.000 3.158 57 V HA 0.651 4.771 4.120 -0.000 0.000 0.315 57 V C -0.416 175.704 176.094 0.042 0.000 1.148 57 V CA -1.491 60.835 62.300 0.043 0.000 1.042 57 V CB 1.289 33.142 31.823 0.050 0.000 1.101 57 V HN 0.055 nan 8.190 nan 0.000 0.448 58 L N 2.110 123.354 121.223 0.035 0.000 2.461 58 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 58 L C 0.941 177.835 176.870 0.039 0.000 1.197 58 L CA 0.678 55.538 54.840 0.032 0.000 0.836 58 L CB 0.011 42.084 42.059 0.024 0.000 1.105 58 L HN 1.013 nan 8.230 nan 0.000 0.477 59 E N 1.000 121.223 120.200 0.039 0.000 4.017 59 E HA 0.368 4.718 4.350 -0.000 0.000 0.205 59 E C -0.838 175.783 176.600 0.034 0.000 1.054 59 E CA -0.256 56.171 56.400 0.045 0.000 1.398 59 E CB 0.425 30.162 29.700 0.060 0.000 1.164 59 E HN 0.271 nan 8.360 nan 0.000 0.445 60 V N 0.000 119.930 119.914 0.026 0.000 0.000 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 60 V CA 0.000 62.312 62.300 0.020 0.000 0.000 60 V CB 0.000 31.833 31.823 0.016 0.000 0.000 60 V HN 0.000 nan 8.190 nan 0.000 0.000