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 3ld0_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 0.822 120.735 119.914 -0.002 0.000 2.407 2 V HA -0.005 4.117 4.120 0.003 0.000 0.248 2 V C 0.947 177.039 176.094 -0.003 0.000 1.055 2 V CA 1.588 63.885 62.300 -0.004 0.000 1.049 2 V CB -0.384 31.436 31.823 -0.006 0.000 0.662 2 V HN 0.630 nan 8.190 nan 0.000 0.455 3 I N 0.156 120.725 120.570 -0.001 0.000 2.493 3 I HA 0.556 4.728 4.170 0.003 0.000 0.279 3 I C -0.021 176.098 176.117 0.004 0.000 1.045 3 I CA -0.310 60.991 61.300 0.001 0.000 1.106 3 I CB 1.353 39.354 38.000 0.001 0.000 1.216 3 I HN 0.113 nan 8.210 nan 0.000 0.459 4 A N 3.998 126.820 122.820 0.003 0.000 2.252 4 A HA 0.501 4.823 4.320 0.003 0.000 0.305 4 A C 1.229 178.816 177.584 0.006 0.000 1.097 4 A CA -0.217 51.823 52.037 0.004 0.000 0.849 4 A CB 0.569 19.571 19.000 0.003 0.000 1.142 4 A HN 0.673 nan 8.150 nan 0.000 0.499 5 T N 0.455 115.013 114.554 0.007 0.000 2.720 5 T HA -0.132 4.220 4.350 0.003 0.000 0.268 5 T C 1.028 175.732 174.700 0.007 0.000 1.037 5 T CA 2.145 64.249 62.100 0.008 0.000 1.144 5 T CB -0.368 68.505 68.868 0.007 0.000 0.864 5 T HN 0.673 nan 8.240 nan 0.000 0.444 6 D N 1.198 121.601 120.400 0.005 0.000 2.263 6 D HA -0.062 4.580 4.640 0.003 0.000 0.208 6 D C 1.596 177.898 176.300 0.004 0.000 0.971 6 D CA 0.717 54.720 54.000 0.005 0.000 0.867 6 D CB -0.289 40.513 40.800 0.003 0.000 0.929 6 D HN 0.394 nan 8.370 nan 0.000 0.492 7 D N -0.420 119.983 120.400 0.004 0.000 2.347 7 D HA 0.025 4.666 4.640 0.003 0.000 0.215 7 D C 1.892 178.196 176.300 0.006 0.000 0.976 7 D CA 0.234 54.236 54.000 0.004 0.000 0.884 7 D CB 0.444 41.245 40.800 0.002 0.000 0.915 7 D HN 0.295 nan 8.370 nan 0.000 0.526 8 L N -0.100 121.128 121.223 0.009 0.000 2.537 8 L HA 0.207 4.549 4.340 0.003 0.000 0.224 8 L C 0.636 177.514 176.870 0.014 0.000 1.065 8 L CA 0.136 54.984 54.840 0.013 0.000 0.860 8 L CB 0.406 42.475 42.059 0.016 0.000 1.086 8 L HN -0.058 nan 8.230 nan 0.000 0.482 9 E N -0.503 119.704 120.200 0.011 0.000 2.390 9 E HA 0.484 4.835 4.350 0.003 0.000 0.280 9 E C -1.115 175.490 176.600 0.008 0.000 0.992 9 E CA -0.807 55.599 56.400 0.010 0.000 0.790 9 E CB 2.044 31.751 29.700 0.012 0.000 1.248 9 E HN -0.076 nan 8.360 nan 0.000 0.447 10 T N -1.302 113.256 114.554 0.007 0.000 2.906 10 T HA 0.435 4.787 4.350 0.003 0.000 0.295 10 T C -0.083 174.621 174.700 0.005 0.000 1.075 10 T CA -0.752 61.352 62.100 0.005 0.000 1.005 10 T CB 1.408 70.279 68.868 0.004 0.000 1.136 10 T HN 0.388 nan 8.240 nan 0.000 0.498 11 T N 1.668 116.224 114.554 0.005 0.000 2.905 11 T HA 0.086 4.438 4.350 0.003 0.000 0.299 11 T C 0.797 175.500 174.700 0.004 0.000 1.024 11 T CA -0.236 61.867 62.100 0.004 0.000 1.151 11 T CB -0.378 68.492 68.868 0.004 0.000 0.987 11 T HN 0.974 nan 8.240 nan 0.000 0.535 12 C N 7.944 127.247 119.300 0.005 0.000 2.648 12 C HA 0.234 4.695 4.460 0.003 0.000 0.419 12 C C -0.447 174.546 174.990 0.004 0.000 1.352 12 C CA -1.753 57.268 59.018 0.004 0.000 1.816 12 C CB 0.012 27.755 27.740 0.005 0.000 2.598 12 C HN 0.698 nan 8.230 nan 0.000 0.598 13 P HA -0.091 nan 4.420 nan 0.000 0.224 13 P C 1.276 178.577 177.300 0.002 0.000 1.157 13 P CA 1.265 64.366 63.100 0.003 0.000 0.799 13 P CB -0.197 31.505 31.700 0.002 0.000 0.809 14 N N 0.528 119.230 118.700 0.003 0.000 2.084 14 N HA -0.122 4.620 4.740 0.003 0.000 0.190 14 N C 1.288 176.799 175.510 0.003 0.000 1.030 14 N CA 2.024 55.076 53.050 0.003 0.000 0.849 14 N CB -0.005 38.484 38.487 0.003 0.000 1.012 14 N HN 0.201 nan 8.380 nan 0.000 0.423 15 C N -1.017 118.284 119.300 0.003 0.000 3.183 15 C HA 0.463 4.925 4.460 0.003 0.000 0.285 15 C C 0.351 175.342 174.990 0.003 0.000 1.313 15 C CA -0.606 58.414 59.018 0.003 0.000 1.711 15 C CB -0.826 26.916 27.740 0.003 0.000 2.135 15 C HN 0.376 nan 8.230 nan 0.000 0.651 16 N N 1.259 119.961 118.700 0.003 0.000 2.714 16 N HA -0.143 4.599 4.740 0.003 0.000 0.250 16 N C 1.090 176.602 175.510 0.003 0.000 1.117 16 N CA 2.084 55.136 53.050 0.003 0.000 0.719 16 N CB -1.685 36.803 38.487 0.002 0.000 1.081 16 N HN 1.542 nan 8.380 nan 0.000 0.557 17 G N -2.166 106.636 108.800 0.003 0.000 2.195 17 G HA2 -0.344 3.618 3.960 0.003 0.000 0.246 17 G HA3 -0.344 3.618 3.960 0.003 0.000 0.246 17 G C 0.985 175.887 174.900 0.004 0.000 0.984 17 G CA 1.268 46.370 45.100 0.004 0.000 0.633 17 G HN 1.169 nan 8.290 nan 0.000 0.525 18 S N -0.043 115.659 115.700 0.003 0.000 2.453 18 S HA 0.344 4.815 4.470 0.003 0.000 0.231 18 S C 2.497 177.099 174.600 0.003 0.000 1.005 18 S CA 1.685 59.887 58.200 0.003 0.000 0.949 18 S CB -0.166 63.036 63.200 0.003 0.000 0.774 18 S HN 2.423 nan 8.310 nan 0.000 0.510 19 G N 1.171 109.973 108.800 0.004 0.000 2.184 19 G HA2 -0.220 3.742 3.960 0.003 0.000 0.264 19 G HA3 -0.220 3.742 3.960 0.003 0.000 0.264 19 G C 0.061 174.963 174.900 0.004 0.000 0.975 19 G CA 0.234 45.337 45.100 0.004 0.000 0.642 19 G HN 0.573 nan 8.290 nan 0.000 0.536 20 R N 0.059 120.561 120.500 0.003 0.000 2.740 20 R HA 0.652 4.994 4.340 0.003 0.000 0.282 20 R C -0.496 175.806 176.300 0.003 0.000 0.969 20 R CA -0.823 55.279 56.100 0.003 0.000 0.918 20 R CB 1.653 31.955 30.300 0.003 0.000 1.175 20 R HN 0.401 nan 8.270 nan 0.000 0.464 21 E N 2.054 122.256 120.200 0.003 0.000 3.651 21 E HA 0.094 4.445 4.350 0.003 0.000 0.220 21 E C -0.769 175.832 176.600 0.002 0.000 1.222 21 E CA -0.278 56.123 56.400 0.002 0.000 1.114 21 E CB 0.509 30.210 29.700 0.002 0.000 1.278 21 E HN 0.276 nan 8.360 nan 0.000 0.412 22 E N 2.260 122.461 120.200 0.002 0.000 2.975 22 E HA -0.108 4.244 4.350 0.003 0.000 0.269 22 E C -1.552 175.049 176.600 0.002 0.000 0.905 22 E CA -0.175 56.226 56.400 0.002 0.000 0.967 22 E CB 0.356 30.057 29.700 0.002 0.000 0.925 22 E HN 0.464 nan 8.360 nan 0.000 0.507 23 P HA 0.141 nan 4.420 nan 0.000 0.256 23 P C -0.245 177.056 177.300 0.002 0.000 1.384 23 P CA 0.260 63.361 63.100 0.002 0.000 0.879 23 P CB 0.705 32.406 31.700 0.002 0.000 1.403 24 E N 1.139 121.341 120.200 0.002 0.000 2.281 24 E HA 0.413 4.765 4.350 0.003 0.000 0.262 24 E C -2.655 173.946 176.600 0.003 0.000 0.933 24 E CA -2.572 53.830 56.400 0.002 0.000 0.809 24 E CB 1.030 30.731 29.700 0.002 0.000 1.242 24 E HN 0.054 nan 8.360 nan 0.000 0.418 25 P HA -0.002 nan 4.420 nan 0.000 0.271 25 P C 0.214 177.516 177.300 0.003 0.000 1.218 25 P CA -0.295 62.807 63.100 0.003 0.000 0.780 25 P CB 0.490 32.193 31.700 0.004 0.000 0.901 26 C N 5.531 124.834 119.300 0.004 0.000 2.638 26 C HA 0.103 4.565 4.460 0.003 0.000 0.410 26 C C -0.897 174.096 174.990 0.004 0.000 1.404 26 C CA -1.170 57.850 59.018 0.004 0.000 1.651 26 C CB -1.134 26.608 27.740 0.004 0.000 2.495 26 C HN 0.457 nan 8.230 nan 0.000 0.606 27 P HA -0.102 nan 4.420 nan 0.000 0.220 27 P C 1.345 178.648 177.300 0.005 0.000 1.148 27 P CA 1.346 64.448 63.100 0.004 0.000 0.803 27 P CB -0.019 31.683 31.700 0.004 0.000 0.782 28 K N -0.205 120.198 120.400 0.005 0.000 2.305 28 K HA -0.034 4.288 4.320 0.003 0.000 0.199 28 K C 0.950 177.554 176.600 0.006 0.000 1.047 28 K CA 1.338 57.628 56.287 0.005 0.000 0.976 28 K CB -0.032 32.471 32.500 0.005 0.000 0.765 28 K HN 0.260 nan 8.250 nan 0.000 0.474 29 C N -0.834 118.470 119.300 0.006 0.000 3.525 29 C HA 0.407 4.869 4.460 0.003 0.000 0.289 29 C C 0.785 175.780 174.990 0.008 0.000 1.496 29 C CA -0.869 58.153 59.018 0.007 0.000 1.804 29 C CB -0.333 27.411 27.740 0.007 0.000 2.708 29 C HN 0.467 nan 8.230 nan 0.000 0.642 30 L N 1.741 122.969 121.223 0.007 0.000 3.737 30 L HA -0.181 4.161 4.340 0.003 0.000 0.418 30 L C 1.234 178.108 176.870 0.006 0.000 1.216 30 L CA 1.563 56.407 54.840 0.007 0.000 0.915 30 L CB -1.610 40.453 42.059 0.008 0.000 1.834 30 L HN 1.355 nan 8.230 nan 0.000 0.943 31 G N -0.557 108.246 108.800 0.006 0.000 2.179 31 G HA2 -0.379 3.582 3.960 0.003 0.000 0.260 31 G HA3 -0.379 3.582 3.960 0.003 0.000 0.260 31 G C 1.048 175.951 174.900 0.005 0.000 0.977 31 G CA 0.614 45.717 45.100 0.005 0.000 0.641 31 G HN 0.539 nan 8.290 nan 0.000 0.533 32 K N -0.000 120.404 120.400 0.006 0.000 2.296 32 K HA 0.315 4.637 4.320 0.003 0.000 0.200 32 K C 2.115 178.718 176.600 0.006 0.000 1.048 32 K CA 0.809 57.100 56.287 0.007 0.000 0.966 32 K CB -0.099 32.406 32.500 0.008 0.000 0.754 32 K HN 1.326 nan 8.250 nan 0.000 0.466 33 G N 1.208 110.012 108.800 0.006 0.000 2.179 33 G HA2 -0.242 3.720 3.960 0.003 0.000 0.260 33 G HA3 -0.242 3.720 3.960 0.003 0.000 0.260 33 G C -0.103 174.801 174.900 0.006 0.000 0.977 33 G CA 0.310 45.413 45.100 0.005 0.000 0.641 33 G HN 0.248 nan 8.290 nan 0.000 0.533 34 V N 1.187 121.105 119.914 0.007 0.000 3.114 34 V HA 0.852 4.974 4.120 0.003 0.000 0.308 34 V C -0.356 175.743 176.094 0.009 0.000 1.168 34 V CA -0.501 61.803 62.300 0.007 0.000 1.015 34 V CB 2.142 33.970 31.823 0.008 0.000 1.050 34 V HN 0.939 nan 8.190 nan 0.000 0.433 35 I N 2.127 122.702 120.570 0.008 0.000 2.846 35 I HA 0.623 4.795 4.170 0.003 0.000 0.307 35 I C -1.013 175.110 176.117 0.011 0.000 1.053 35 I CA -1.074 60.232 61.300 0.009 0.000 1.050 35 I CB 2.081 40.086 38.000 0.008 0.000 1.239 35 I HN 0.477 nan 8.210 nan 0.000 0.439 36 L N 2.852 124.083 121.223 0.013 0.000 2.395 36 L HA 0.375 4.717 4.340 0.003 0.000 0.269 36 L C 0.942 177.819 176.870 0.011 0.000 1.133 36 L CA -0.386 54.463 54.840 0.015 0.000 0.812 36 L CB 1.351 43.423 42.059 0.021 0.000 1.125 36 L HN 0.839 nan 8.230 nan 0.000 0.452 37 T N -0.986 113.574 114.554 0.011 0.000 2.810 37 T HA 0.388 4.740 4.350 0.003 0.000 0.277 37 T C 1.143 175.847 174.700 0.007 0.000 0.973 37 T CA -0.118 61.986 62.100 0.007 0.000 0.949 37 T CB 1.317 70.189 68.868 0.006 0.000 1.075 37 T HN 0.609 nan 8.240 nan 0.000 0.537 38 A N -0.079 122.743 122.820 0.002 0.000 1.898 38 A HA -0.061 4.261 4.320 0.003 0.000 0.216 38 A C 2.401 179.987 177.584 0.003 0.000 1.181 38 A CA 1.920 53.956 52.037 -0.001 0.000 0.620 38 A CB -1.282 17.714 19.000 -0.007 0.000 0.819 38 A HN 0.860 nan 8.150 nan 0.000 0.442 39 Q N -0.006 119.796 119.800 0.004 0.000 2.084 39 Q HA -0.020 4.321 4.340 0.003 0.000 0.202 39 Q C 1.937 177.948 176.000 0.019 0.000 0.978 39 Q CA 2.199 58.005 55.803 0.006 0.000 0.844 39 Q CB -1.000 27.739 28.738 0.002 0.000 0.898 39 Q HN 0.474 nan 8.270 nan 0.000 0.426 40 G N -0.569 108.244 108.800 0.021 0.000 2.418 40 G HA2 -0.273 3.688 3.960 0.003 0.000 0.217 40 G HA3 -0.273 3.688 3.960 0.003 0.000 0.217 40 G C 1.582 176.510 174.900 0.047 0.000 1.158 40 G CA 0.955 46.074 45.100 0.032 0.000 0.771 40 G HN 0.453 nan 8.290 nan 0.000 0.545 41 S N -0.147 115.577 115.700 0.039 0.000 2.368 41 S HA -0.131 4.341 4.470 0.003 0.000 0.225 41 S C 2.516 177.164 174.600 0.080 0.000 1.030 41 S CA 2.247 60.478 58.200 0.051 0.000 0.999 41 S CB -0.606 62.608 63.200 0.023 0.000 0.844 41 S HN 0.371 nan 8.310 nan 0.000 0.459 42 T N 2.574 117.163 114.554 0.057 0.000 2.708 42 T HA 0.013 4.365 4.350 0.003 0.000 0.266 42 T C 1.720 176.503 174.700 0.138 0.000 1.037 42 T CA 1.522 63.666 62.100 0.073 0.000 1.146 42 T CB -0.357 68.525 68.868 0.022 0.000 0.865 42 T HN 0.320 nan 8.240 nan 0.000 0.435 43 L N 0.374 121.664 121.223 0.112 0.000 2.072 43 L HA -0.021 4.321 4.340 0.003 0.000 0.205 43 L C 2.499 179.493 176.870 0.206 0.000 1.079 43 L CA 0.654 55.587 54.840 0.156 0.000 0.752 43 L CB -0.497 41.621 42.059 0.097 0.000 0.906 43 L HN 0.220 nan 8.230 nan 0.000 0.436 44 L N -0.507 120.803 121.223 0.145 0.000 2.017 44 L HA -0.280 4.062 4.340 0.003 0.000 0.208 44 L C 2.652 179.596 176.870 0.122 0.000 1.073 44 L CA 1.906 56.814 54.840 0.114 0.000 0.745 44 L CB -1.584 40.524 42.059 0.082 0.000 0.894 44 L HN 0.456 nan 8.230 nan 0.000 0.432 45 H N -0.728 118.386 119.070 0.072 0.000 2.352 45 H HA -0.270 4.287 4.556 0.003 0.000 0.299 45 H C 2.292 177.669 175.328 0.083 0.000 1.097 45 H CA 2.233 58.313 56.048 0.053 0.000 1.311 45 H CB -0.153 29.642 29.762 0.056 0.000 1.377 45 H HN 0.252 nan 8.280 nan 0.000 0.504 46 F N 1.399 121.414 119.950 0.109 0.000 2.075 46 F HA -0.215 4.313 4.527 0.002 0.000 0.297 46 F C 2.406 178.257 175.800 0.084 0.000 1.113 46 F CA 1.225 59.295 58.000 0.116 0.000 1.218 46 F CB -0.554 38.527 39.000 0.135 0.000 0.984 46 F HN 0.048 nan 8.300 nan 0.000 0.472 47 I N 0.859 121.394 120.570 -0.058 0.000 2.127 47 I HA -0.299 3.872 4.170 0.003 0.000 0.241 47 I C 2.369 178.346 176.117 -0.233 0.000 1.075 47 I CA 1.596 62.780 61.300 -0.193 0.000 1.334 47 I CB -1.453 36.542 38.000 -0.009 0.000 1.040 47 I HN 0.225 nan 8.210 nan 0.000 0.405 48 K N 0.642 120.927 120.400 -0.191 0.000 2.074 48 K HA -0.248 4.074 4.320 0.003 0.000 0.209 48 K C 2.164 178.506 176.600 -0.431 0.000 1.048 48 K CA 1.666 57.812 56.287 -0.235 0.000 0.926 48 K CB -0.184 32.201 32.500 -0.193 0.000 0.713 48 K HN 0.219 nan 8.250 nan 0.000 0.444 49 K N 0.190 120.261 120.400 -0.548 0.000 2.057 49 K HA -0.175 4.147 4.320 0.003 0.000 0.207 49 K C 1.715 177.743 176.600 -0.953 0.000 1.049 49 K CA 1.431 57.255 56.287 -0.772 0.000 0.931 49 K CB 0.042 32.112 32.500 -0.716 0.000 0.714 49 K HN 0.336 nan 8.250 nan 0.000 0.440 50 H N -0.963 117.776 119.070 -0.551 0.000 2.562 50 H HA 0.116 4.673 4.556 0.002 0.000 0.267 50 H C 1.637 176.825 175.328 -0.234 0.000 0.959 50 H CA 0.810 56.618 56.048 -0.401 0.000 1.204 50 H CB 0.587 30.057 29.762 -0.487 0.000 1.430 50 H HN 0.235 nan 8.280 nan 0.000 0.545 51 I N -0.908 119.567 120.570 -0.157 0.000 4.139 51 I HA 0.021 4.193 4.170 0.003 0.000 0.320 51 I C -0.095 176.068 176.117 0.077 0.000 1.290 51 I CA 0.026 61.316 61.300 -0.017 0.000 1.253 51 I CB 0.370 38.343 38.000 -0.045 0.000 1.122 51 I HN 0.104 nan 8.210 nan 0.000 0.421 52 H N 0.000 119.003 119.070 -0.112 0.000 2.539 52 H HA 0.000 4.557 4.556 0.002 0.000 0.296 52 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 52 H CB 0.000 29.711 29.762 -0.084 0.000 1.292 52 H HN 0.000 nan 8.280 nan 0.000 0.496