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 1twa_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.591 177.584 0.011 0.000 1.274 25 A CA 0.000 52.042 52.037 0.009 0.000 0.836 25 A CB 0.000 19.005 19.000 0.008 0.000 0.831 26 T N 0.339 114.899 114.554 0.011 0.000 0.541 26 T HA -0.200 4.150 4.350 0.000 0.000 0.774 26 T C 1.062 175.771 174.700 0.015 0.000 0.992 26 T CA 1.273 63.381 62.100 0.013 0.000 4.077 26 T CB -0.708 68.170 68.868 0.017 0.000 2.303 26 T HN 1.617 nan 8.240 nan 0.000 0.398 27 L N -1.205 120.028 121.223 0.016 0.000 2.688 27 L HA 0.392 4.732 4.340 0.000 0.000 0.216 27 L C 2.176 179.066 176.870 0.033 0.000 1.036 27 L CA 0.067 54.918 54.840 0.018 0.000 0.906 27 L CB -0.833 41.228 42.059 0.003 0.000 1.501 27 L HN 0.701 nan 8.230 nan 0.000 0.489 28 K N 0.541 120.958 120.400 0.027 0.000 2.555 28 K HA -0.304 4.016 4.320 0.000 0.000 0.205 28 K C -0.125 176.425 176.600 -0.083 0.000 0.745 28 K CA 2.795 59.091 56.287 0.015 0.000 1.091 28 K CB -0.580 31.998 32.500 0.130 0.000 1.174 28 K HN 0.190 nan 8.250 nan 0.000 0.617 29 Y N -1.408 118.897 120.300 0.008 0.000 2.686 29 Y HA 0.666 5.216 4.550 0.000 0.000 0.330 29 Y C 0.063 175.969 175.900 0.010 0.000 1.082 29 Y CA -0.988 57.117 58.100 0.009 0.000 1.158 29 Y CB 1.408 39.874 38.460 0.010 0.000 1.333 29 Y HN 0.048 nan 8.280 nan 0.000 0.519 30 I N -0.144 120.531 120.570 0.174 0.000 2.918 30 I HA 0.245 4.415 4.170 0.000 0.000 0.301 30 I C -1.481 174.693 176.117 0.095 0.000 1.312 30 I CA -0.712 60.645 61.300 0.096 0.000 1.007 30 I CB 2.257 40.288 38.000 0.051 0.000 1.281 30 I HN 0.483 nan 8.210 nan 0.000 0.440 31 C N 3.991 123.333 119.300 0.069 0.000 2.303 31 C HA 0.557 5.017 4.460 0.000 0.000 0.341 31 C C 1.703 176.724 174.990 0.051 0.000 1.244 31 C CA 0.067 59.123 59.018 0.064 0.000 1.765 31 C CB -0.247 27.530 27.740 0.061 0.000 2.379 31 C HN 0.963 nan 8.230 nan 0.000 0.530 32 A N 4.103 126.948 122.820 0.043 0.000 1.881 32 A HA -0.211 4.109 4.320 0.000 0.000 0.219 32 A C 2.240 179.829 177.584 0.009 0.000 1.215 32 A CA 2.031 54.079 52.037 0.018 0.000 0.648 32 A CB -0.612 18.388 19.000 0.001 0.000 0.832 32 A HN 0.920 nan 8.150 nan 0.000 0.455 33 E N -0.708 119.497 120.200 0.009 0.000 1.996 33 E HA -0.176 4.174 4.350 0.000 0.000 0.197 33 E C 2.262 178.894 176.600 0.054 0.000 1.002 33 E CA 1.821 58.236 56.400 0.024 0.000 0.840 33 E CB -0.447 29.272 29.700 0.033 0.000 0.786 33 E HN 0.806 nan 8.360 nan 0.000 0.469 34 C N -0.376 118.969 119.300 0.075 0.000 2.626 34 C HA 0.384 4.844 4.460 0.000 0.000 0.266 34 C C 1.208 176.222 174.990 0.041 0.000 1.317 34 C CA 0.303 59.356 59.018 0.059 0.000 1.716 34 C CB -0.442 27.335 27.740 0.062 0.000 1.819 34 C HN 0.392 nan 8.230 nan 0.000 0.578 35 S N 0.172 115.895 115.700 0.039 0.000 3.533 35 S HA -0.127 4.343 4.470 0.000 0.000 0.287 35 S C 0.005 174.622 174.600 0.029 0.000 1.241 35 S CA 0.729 58.947 58.200 0.029 0.000 0.858 35 S CB -1.794 61.419 63.200 0.022 0.000 1.033 35 S HN 1.544 nan 8.310 nan 0.000 0.619 36 S N 1.096 116.817 115.700 0.035 0.000 2.776 36 S HA 0.462 4.932 4.470 0.000 0.000 0.284 36 S C -0.811 173.812 174.600 0.039 0.000 1.160 36 S CA -1.121 57.098 58.200 0.032 0.000 1.051 36 S CB 1.512 64.729 63.200 0.028 0.000 1.037 36 S HN 0.348 nan 8.310 nan 0.000 0.485 37 K N 2.701 123.124 120.400 0.037 0.000 2.405 37 K HA 0.055 4.375 4.320 0.000 0.000 0.276 37 K C -0.052 176.579 176.600 0.050 0.000 1.099 37 K CA 0.054 56.370 56.287 0.047 0.000 1.120 37 K CB 0.176 32.700 32.500 0.039 0.000 0.877 37 K HN 0.636 nan 8.250 nan 0.000 0.472 38 L N 1.489 122.753 121.223 0.068 0.000 2.902 38 L HA 0.444 4.784 4.340 0.000 0.000 0.229 38 L C -0.296 176.625 176.870 0.086 0.000 1.324 38 L CA -0.202 54.673 54.840 0.058 0.000 1.230 38 L CB 1.404 43.492 42.059 0.048 0.000 2.134 38 L HN 0.606 nan 8.230 nan 0.000 0.567 39 S N -0.194 115.550 115.700 0.073 0.000 2.551 39 S HA 0.443 4.913 4.470 0.000 0.000 0.333 39 S C -1.195 173.418 174.600 0.022 0.000 0.664 39 S CA -0.472 57.789 58.200 0.101 0.000 0.708 39 S CB -0.522 62.730 63.200 0.087 0.000 1.040 39 S HN 0.652 nan 8.310 nan 0.000 0.544 40 L N 2.459 123.661 121.223 -0.035 0.000 2.780 40 L HA 0.743 5.083 4.340 0.000 0.000 0.265 40 L C 0.376 177.195 176.870 -0.085 0.000 1.003 40 L CA -0.168 54.637 54.840 -0.059 0.000 1.056 40 L CB 1.391 43.407 42.059 -0.071 0.000 1.605 40 L HN 0.728 nan 8.230 nan 0.000 0.354 41 S N -0.916 114.734 115.700 -0.082 0.000 5.086 41 S HA 0.347 4.817 4.470 0.000 0.000 0.156 41 S C -0.969 173.594 174.600 -0.062 0.000 1.290 41 S CA -0.774 57.376 58.200 -0.083 0.000 1.070 41 S CB 0.572 63.754 63.200 -0.029 0.000 2.069 41 S HN 0.552 nan 8.310 nan 0.000 0.699 42 R N 1.847 122.327 120.500 -0.033 0.000 2.393 42 R HA 0.783 5.123 4.340 0.000 0.000 0.310 42 R C -0.346 175.943 176.300 -0.018 0.000 0.968 42 R CA 0.120 56.207 56.100 -0.022 0.000 0.867 42 R CB 0.262 30.555 30.300 -0.010 0.000 1.124 42 R HN 0.577 nan 8.270 nan 0.000 0.450 43 T N -0.523 114.021 114.554 -0.017 0.000 5.060 43 T HA -0.199 4.151 4.350 0.000 0.000 0.309 43 T C 0.410 175.099 174.700 -0.019 0.000 1.248 43 T CA 1.721 63.812 62.100 -0.015 0.000 2.322 43 T CB -1.054 67.808 68.868 -0.011 0.000 1.982 43 T HN 0.816 nan 8.240 nan 0.000 0.955 44 D N -0.128 120.255 120.400 -0.028 0.000 2.392 44 D HA 0.470 5.110 4.640 0.000 0.000 0.206 44 D C 1.225 177.504 176.300 -0.035 0.000 1.046 44 D CA 1.215 55.195 54.000 -0.033 0.000 0.865 44 D CB 0.648 41.422 40.800 -0.044 0.000 0.969 44 D HN 0.884 nan 8.370 nan 0.000 0.509 45 A N -0.700 122.099 122.820 -0.035 0.000 5.848 45 A HA -0.150 4.170 4.320 0.000 0.000 0.205 45 A C -0.454 177.101 177.584 -0.047 0.000 2.523 45 A CA 0.141 52.157 52.037 -0.034 0.000 0.691 45 A CB -0.841 18.142 19.000 -0.028 0.000 0.726 45 A HN 0.352 nan 8.150 nan 0.000 0.320 46 V N -1.866 118.023 119.914 -0.042 0.000 3.823 46 V HA 0.518 4.638 4.120 0.000 0.000 0.594 46 V C 0.104 176.181 176.094 -0.028 0.000 1.832 46 V CA 0.797 63.067 62.300 -0.049 0.000 2.447 46 V CB -0.266 31.537 31.823 -0.034 0.000 1.172 46 V HN 1.235 nan 8.190 nan 0.000 0.640 47 R N -0.370 120.116 120.500 -0.023 0.000 2.845 47 R HA 0.844 5.184 4.340 0.000 0.000 0.112 47 R C -0.490 175.808 176.300 -0.004 0.000 1.012 47 R CA 0.586 56.684 56.100 -0.003 0.000 0.744 47 R CB 1.411 31.706 30.300 -0.007 0.000 0.926 47 R HN 0.385 nan 8.270 nan 0.000 0.376 48 C N -1.039 118.258 119.300 -0.005 0.000 3.311 48 C HA 0.596 5.056 4.460 0.000 0.000 0.366 48 C C -1.755 173.231 174.990 -0.007 0.000 1.694 48 C CA -0.737 58.282 59.018 0.001 0.000 1.244 48 C CB 1.787 29.538 27.740 0.019 0.000 2.038 48 C HN 0.670 nan 8.230 nan 0.000 0.436 49 K N 1.692 122.091 120.400 -0.001 0.000 2.950 49 K HA 0.348 4.668 4.320 0.000 0.000 0.199 49 K C -1.201 175.399 176.600 0.000 0.000 1.144 49 K CA 0.158 56.444 56.287 -0.002 0.000 0.983 49 K CB 0.833 33.334 32.500 0.002 0.000 1.187 49 K HN 0.743 nan 8.250 nan 0.000 0.595 50 D N -0.338 120.058 120.400 -0.007 0.000 3.765 50 D HA -0.112 4.528 4.640 0.000 0.000 0.137 50 D C -0.825 175.466 176.300 -0.014 0.000 0.577 50 D CA 0.420 54.415 54.000 -0.009 0.000 0.755 50 D CB -0.722 40.077 40.800 -0.002 0.000 1.404 50 D HN 0.525 nan 8.370 nan 0.000 0.314 51 C N 0.447 119.736 119.300 -0.018 0.000 2.441 51 C HA 0.896 5.356 4.460 0.000 0.000 0.318 51 C C 1.450 176.389 174.990 -0.084 0.000 1.222 51 C CA 0.146 59.138 59.018 -0.044 0.000 1.474 51 C CB 1.026 28.778 27.740 0.021 0.000 2.125 51 C HN 0.361 nan 8.230 nan 0.000 0.479 52 G N 3.154 111.846 108.800 -0.179 0.000 3.639 52 G HA2 0.238 4.198 3.960 0.000 0.000 0.279 52 G HA3 0.238 4.198 3.960 0.000 0.000 0.279 52 G C 0.119 174.916 174.900 -0.172 0.000 1.312 52 G CA 0.011 45.021 45.100 -0.150 0.000 1.355 52 G HN 0.885 nan 8.290 nan 0.000 0.595 53 H N 0.202 119.272 119.070 -0.001 0.000 2.562 53 H HA 0.271 4.827 4.556 -0.000 0.000 0.314 53 H C 0.674 176.002 175.328 -0.000 0.000 1.079 53 H CA -0.491 55.557 56.048 0.001 0.000 1.349 53 H CB 1.537 31.301 29.762 0.004 0.000 1.432 53 H HN 0.159 nan 8.280 nan 0.000 0.479 54 R N 3.234 123.849 120.500 0.191 0.000 2.535 54 R HA 0.151 4.491 4.340 0.000 0.000 0.233 54 R C -0.234 176.097 176.300 0.052 0.000 1.202 54 R CA 0.239 56.390 56.100 0.086 0.000 1.205 54 R CB -0.107 30.233 30.300 0.068 0.000 1.153 54 R HN 0.392 nan 8.270 nan 0.000 0.512 55 I N 1.694 122.296 120.570 0.054 0.000 2.418 55 I HA 0.265 4.435 4.170 0.000 0.000 0.287 55 I C -0.745 175.400 176.117 0.046 0.000 1.008 55 I CA -0.669 60.650 61.300 0.031 0.000 1.104 55 I CB 1.754 39.752 38.000 -0.004 0.000 1.264 55 I HN 0.011 nan 8.210 nan 0.000 0.438 56 L N 6.481 127.741 121.223 0.060 0.000 2.362 56 L HA 0.533 4.873 4.340 0.000 0.000 0.275 56 L C -0.493 176.454 176.870 0.128 0.000 0.998 56 L CA -0.623 54.278 54.840 0.101 0.000 0.820 56 L CB 2.490 44.609 42.059 0.101 0.000 1.270 56 L HN 0.340 nan 8.230 nan 0.000 0.415 57 L N 3.751 125.042 121.223 0.113 0.000 2.259 57 L HA 0.292 4.632 4.340 0.000 0.000 0.288 57 L C 1.463 178.342 176.870 0.015 0.000 1.051 57 L CA -0.488 54.396 54.840 0.074 0.000 0.824 57 L CB 0.844 42.924 42.059 0.036 0.000 1.206 57 L HN 0.700 nan 8.230 nan 0.000 0.429 58 K N 3.270 123.633 120.400 -0.061 0.000 2.318 58 K HA -0.204 4.116 4.320 0.000 0.000 0.204 58 K C 0.634 177.116 176.600 -0.195 0.000 1.044 58 K CA 0.974 57.103 56.287 -0.263 0.000 0.932 58 K CB -0.038 32.314 32.500 -0.247 0.000 0.734 58 K HN 0.867 nan 8.250 nan 0.000 0.473 59 A N 0.332 123.095 122.820 -0.096 0.000 2.435 59 A HA -0.161 4.159 4.320 0.000 0.000 0.686 59 A C -0.255 177.285 177.584 -0.073 0.000 0.138 59 A CA 0.135 52.124 52.037 -0.079 0.000 0.024 59 A CB -0.439 18.505 19.000 -0.093 0.000 3.974 59 A HN 0.391 nan 8.150 nan 0.000 0.548 60 R N 1.510 121.986 120.500 -0.041 0.000 2.410 60 R HA 0.544 4.884 4.340 0.000 0.000 0.288 60 R C 0.892 177.178 176.300 -0.024 0.000 1.051 60 R CA 0.405 56.491 56.100 -0.024 0.000 1.021 60 R CB 0.574 30.871 30.300 -0.005 0.000 1.032 60 R HN 1.067 nan 8.270 nan 0.000 0.481 61 T N 1.412 115.955 114.554 -0.019 0.000 2.856 61 T HA 0.093 4.443 4.350 0.000 0.000 0.306 61 T C 0.964 175.659 174.700 -0.009 0.000 1.062 61 T CA -0.412 61.677 62.100 -0.019 0.000 1.083 61 T CB 0.773 69.631 68.868 -0.017 0.000 0.984 61 T HN 0.495 nan 8.240 nan 0.000 0.542 62 K N -0.081 120.314 120.400 -0.010 0.000 2.305 62 K HA 0.034 4.354 4.320 0.000 0.000 0.199 62 K C 1.009 177.605 176.600 -0.006 0.000 1.047 62 K CA 0.123 56.407 56.287 -0.004 0.000 0.976 62 K CB 0.022 32.519 32.500 -0.005 0.000 0.765 62 K HN 0.569 nan 8.250 nan 0.000 0.474 63 R N 1.837 122.330 120.500 -0.011 0.000 2.537 63 R HA -0.025 4.315 4.340 0.000 0.000 0.281 63 R C -0.260 176.031 176.300 -0.016 0.000 0.988 63 R CA 0.222 56.312 56.100 -0.016 0.000 1.077 63 R CB 0.113 30.400 30.300 -0.021 0.000 0.932 63 R HN 0.065 nan 8.270 nan 0.000 0.409 64 L N 3.519 124.730 121.223 -0.019 0.000 2.343 64 L HA 0.393 4.733 4.340 0.000 0.000 0.275 64 L C -0.312 176.533 176.870 -0.043 0.000 1.056 64 L CA -0.988 53.844 54.840 -0.014 0.000 0.804 64 L CB 1.904 43.960 42.059 -0.005 0.000 1.203 64 L HN 0.594 nan 8.230 nan 0.000 0.440 65 V N 1.640 121.530 119.914 -0.040 0.000 2.540 65 V HA 0.538 4.658 4.120 0.000 0.000 0.302 65 V C -0.575 175.375 176.094 -0.240 0.000 1.035 65 V CA -0.846 61.358 62.300 -0.158 0.000 0.873 65 V CB 1.491 33.220 31.823 -0.157 0.000 0.992 65 V HN 0.875 nan 8.190 nan 0.000 0.428 66 Q N 2.714 122.262 119.800 -0.419 0.000 2.348 66 Q HA 0.804 5.144 4.340 0.000 0.000 0.271 66 Q C -2.106 173.502 176.000 -0.655 0.000 1.067 66 Q CA -0.652 54.951 55.803 -0.333 0.000 0.839 66 Q CB 2.462 31.098 28.738 -0.170 0.000 1.354 66 Q HN 0.728 nan 8.270 nan 0.000 0.447 67 F N 0.899 120.847 119.950 -0.004 0.000 2.608 67 F HA 0.242 4.769 4.527 0.000 0.000 0.309 67 F C -0.081 175.717 175.800 -0.003 0.000 1.103 67 F CA -0.727 57.271 58.000 -0.004 0.000 0.954 67 F CB 2.140 41.138 39.000 -0.004 0.000 1.267 67 F HN 0.641 nan 8.300 nan 0.000 0.444 68 E N 1.434 121.737 120.200 0.172 0.000 2.385 68 E HA 0.333 4.683 4.350 0.000 0.000 0.194 68 E C 1.020 177.676 176.600 0.093 0.000 1.013 68 E CA 0.696 57.153 56.400 0.094 0.000 0.866 68 E CB -0.000 29.734 29.700 0.056 0.000 0.832 68 E HN 0.698 nan 8.360 nan 0.000 0.500 69 A N 0.416 123.301 122.820 0.109 0.000 2.914 69 A HA -0.265 4.055 4.320 0.000 0.000 0.280 69 A C 0.197 177.804 177.584 0.039 0.000 1.447 69 A CA 1.177 53.249 52.037 0.059 0.000 0.759 69 A CB -2.003 17.028 19.000 0.051 0.000 1.034 69 A HN 0.189 nan 8.150 nan 0.000 0.529 70 R N 0.000 120.526 120.500 0.044 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.029 0.000 0.921 70 R CB 0.000 30.319 30.300 0.031 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535