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 1vsz_1_S DATA FIRST_RESID 37 DATA SEQUENCE GPHMISRVNG IRAHRNRILL EQAAITTTPR NNLNPRSWPA ALVYQESPAP DATA SEQUENCE TTVV 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G C 0.000 174.701 174.900 -0.331 0.000 0.946 37 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 38 P HA 0.227 nan 4.420 nan 0.000 0.172 38 P C 0.992 178.048 177.300 -0.406 0.000 1.002 38 P CA 1.045 63.950 63.100 -0.324 0.000 0.826 38 P CB -0.107 31.504 31.700 -0.148 0.000 0.751 39 H N -1.587 117.485 119.070 0.002 0.000 3.427 39 H HA -0.212 4.344 4.556 0.000 0.000 0.265 39 H C 0.846 176.176 175.328 0.003 0.000 1.033 39 H CA 1.342 57.392 56.048 0.003 0.000 1.207 39 H CB -2.241 27.524 29.762 0.004 0.000 1.286 39 H HN 0.142 nan 8.280 nan 0.000 0.320 40 M N 0.395 120.080 119.600 0.141 0.000 2.492 40 M HA 0.238 4.718 4.480 0.000 0.000 0.255 40 M C 1.593 177.923 176.300 0.052 0.000 1.139 40 M CA 0.767 56.125 55.300 0.096 0.000 1.096 40 M CB 0.518 33.163 32.600 0.075 0.000 1.360 40 M HN 0.281 nan 8.290 nan 0.000 0.480 41 I N -2.597 117.995 120.570 0.038 0.000 4.139 41 I HA 0.156 4.326 4.170 0.000 0.000 0.335 41 I C 1.280 177.410 176.117 0.022 0.000 1.327 41 I CA 0.301 61.612 61.300 0.019 0.000 1.112 41 I CB 0.126 38.128 38.000 0.004 0.000 1.058 41 I HN -0.121 nan 8.210 nan 0.000 0.396 42 S N 1.140 116.867 115.700 0.045 0.000 2.634 42 S HA 0.129 4.599 4.470 0.000 0.000 0.221 42 S C 1.644 176.277 174.600 0.055 0.000 0.952 42 S CA 0.046 58.276 58.200 0.051 0.000 0.930 42 S CB -0.172 63.074 63.200 0.077 0.000 0.780 42 S HN 0.515 nan 8.310 nan 0.000 0.498 43 R N -1.017 119.511 120.500 0.047 0.000 2.350 43 R HA 0.376 4.716 4.340 0.000 0.000 0.199 43 R C 1.406 177.723 176.300 0.029 0.000 0.876 43 R CA 0.036 56.161 56.100 0.041 0.000 1.062 43 R CB -0.549 29.774 30.300 0.039 0.000 1.263 43 R HN 0.130 nan 8.270 nan 0.000 0.641 44 V N 1.923 121.850 119.914 0.020 0.000 2.649 44 V HA -0.069 4.051 4.120 0.000 0.000 0.248 44 V C 1.159 177.248 176.094 -0.008 0.000 1.054 44 V CA 1.521 63.825 62.300 0.008 0.000 1.073 44 V CB -0.546 31.281 31.823 0.007 0.000 0.699 44 V HN 0.296 nan 8.190 nan 0.000 0.463 45 N N 0.836 119.531 118.700 -0.008 0.000 2.258 45 N HA -0.123 4.617 4.740 0.000 0.000 0.187 45 N C 1.582 177.054 175.510 -0.063 0.000 1.012 45 N CA 1.596 54.630 53.050 -0.027 0.000 0.870 45 N CB -0.213 38.266 38.487 -0.014 0.000 0.977 45 N HN 0.507 nan 8.380 nan 0.000 0.434 46 G N -1.502 107.265 108.800 -0.054 0.000 2.944 46 G HA2 0.151 4.111 3.960 0.000 0.000 0.223 46 G HA3 0.151 4.111 3.960 0.000 0.000 0.223 46 G C 1.321 176.181 174.900 -0.068 0.000 1.071 46 G CA -0.250 44.775 45.100 -0.124 0.000 0.806 46 G HN 0.170 nan 8.290 nan 0.000 0.538 47 I N -0.036 120.528 120.570 -0.010 0.000 2.333 47 I HA 0.091 4.261 4.170 0.000 0.000 0.246 47 I C 1.388 177.499 176.117 -0.010 0.000 1.106 47 I CA 0.477 61.788 61.300 0.017 0.000 1.411 47 I CB 0.171 38.183 38.000 0.019 0.000 1.082 47 I HN -0.060 nan 8.210 nan 0.000 0.420 48 R N 0.892 121.373 120.500 -0.031 0.000 3.266 48 R HA 0.331 4.671 4.340 0.000 0.000 0.224 48 R C 0.047 176.301 176.300 -0.077 0.000 1.525 48 R CA 0.547 56.625 56.100 -0.037 0.000 1.364 48 R CB 0.385 30.668 30.300 -0.028 0.000 1.276 48 R HN 0.355 nan 8.270 nan 0.000 0.660 49 A N 0.315 123.078 122.820 -0.096 0.000 3.512 49 A HA -0.061 4.259 4.320 0.000 0.000 0.183 49 A C 0.305 177.811 177.584 -0.130 0.000 1.313 49 A CA -0.482 51.455 52.037 -0.167 0.000 1.279 49 A CB -0.173 18.634 19.000 -0.322 0.000 0.987 49 A HN 0.533 nan 8.150 nan 0.000 0.455 50 H N 1.636 120.708 119.070 0.002 0.000 2.832 50 H HA 0.188 4.744 4.556 0.000 0.000 0.297 50 H C 1.433 176.761 175.328 0.001 0.000 1.103 50 H CA 1.283 57.332 56.048 0.002 0.000 1.201 50 H CB -0.235 29.528 29.762 0.002 0.000 1.291 50 H HN 0.722 nan 8.280 nan 0.000 0.614 51 R N -1.616 118.924 120.500 0.067 0.000 2.517 51 R HA 0.165 4.505 4.340 0.000 0.000 0.265 51 R C 0.420 176.734 176.300 0.024 0.000 0.921 51 R CA 0.077 56.201 56.100 0.040 0.000 1.054 51 R CB 0.199 30.511 30.300 0.021 0.000 1.340 51 R HN -0.040 nan 8.270 nan 0.000 0.551 52 N N 0.199 118.910 118.700 0.018 0.000 2.220 52 N HA 0.186 4.926 4.740 0.000 0.000 0.195 52 N C 1.222 176.746 175.510 0.024 0.000 1.123 52 N CA -0.323 52.733 53.050 0.010 0.000 0.874 52 N CB 0.442 38.924 38.487 -0.008 0.000 0.995 52 N HN 0.112 nan 8.380 nan 0.000 0.498 53 R N 1.440 121.971 120.500 0.050 0.000 2.061 53 R HA -0.072 4.268 4.340 0.000 0.000 0.230 53 R C 1.759 178.082 176.300 0.040 0.000 1.140 53 R CA 1.432 57.571 56.100 0.064 0.000 0.940 53 R CB -0.370 29.998 30.300 0.113 0.000 0.839 53 R HN 0.158 nan 8.270 nan 0.000 0.429 54 I N 1.321 121.913 120.570 0.037 0.000 2.322 54 I HA -0.468 3.702 4.170 0.000 0.000 0.235 54 I C 2.365 178.492 176.117 0.017 0.000 0.967 54 I CA 2.103 63.417 61.300 0.023 0.000 1.260 54 I CB -1.405 36.607 38.000 0.020 0.000 0.968 54 I HN 0.237 nan 8.210 nan 0.000 0.398 55 L N 0.331 121.563 121.223 0.015 0.000 1.994 55 L HA -0.086 4.254 4.340 0.000 0.000 0.208 55 L C 2.507 179.383 176.870 0.011 0.000 1.071 55 L CA 1.551 56.397 54.840 0.010 0.000 0.745 55 L CB -1.356 40.707 42.059 0.008 0.000 0.892 55 L HN 0.262 nan 8.230 nan 0.000 0.431 56 L N 0.170 121.401 121.223 0.014 0.000 2.040 56 L HA -0.289 4.051 4.340 0.000 0.000 0.228 56 L C 2.603 179.480 176.870 0.012 0.000 1.092 56 L CA 2.177 57.025 54.840 0.014 0.000 0.805 56 L CB -1.056 41.015 42.059 0.020 0.000 0.905 56 L HN 0.540 nan 8.230 nan 0.000 0.443 57 E N -0.621 119.587 120.200 0.013 0.000 2.476 57 E HA -0.094 4.256 4.350 0.000 0.000 0.191 57 E C 1.636 178.240 176.600 0.008 0.000 1.064 57 E CA -0.003 56.404 56.400 0.010 0.000 0.866 57 E CB 0.255 29.961 29.700 0.011 0.000 0.952 57 E HN 0.609 nan 8.360 nan 0.000 0.492 58 Q N 1.448 121.253 119.800 0.007 0.000 1.940 58 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 58 Q C 0.707 176.709 176.000 0.004 0.000 0.977 58 Q CA 0.606 56.412 55.803 0.005 0.000 0.841 58 Q CB 0.054 28.795 28.738 0.005 0.000 0.901 58 Q HN 0.169 nan 8.270 nan 0.000 0.446 59 A N 0.095 122.916 122.820 0.003 0.000 2.770 59 A HA 0.422 4.742 4.320 0.000 0.000 0.292 59 A C 0.109 177.694 177.584 0.002 0.000 1.604 59 A CA 0.809 52.847 52.037 0.002 0.000 1.271 59 A CB -0.641 18.360 19.000 0.001 0.000 1.075 59 A HN 0.584 nan 8.150 nan 0.000 0.573 60 A N 1.812 124.633 122.820 0.002 0.000 2.373 60 A HA 0.155 4.475 4.320 0.000 0.000 0.190 60 A C 1.097 178.682 177.584 0.002 0.000 1.544 60 A CA 0.613 52.651 52.037 0.002 0.000 1.699 60 A CB -0.694 18.308 19.000 0.003 0.000 1.614 60 A HN 0.711 nan 8.150 nan 0.000 0.667 61 I N 1.835 122.407 120.570 0.003 0.000 2.916 61 I HA -0.024 4.146 4.170 0.000 0.000 0.267 61 I C 1.335 177.453 176.117 0.002 0.000 1.263 61 I CA 2.453 63.755 61.300 0.003 0.000 1.471 61 I CB 0.303 38.304 38.000 0.003 0.000 1.089 61 I HN 0.480 nan 8.210 nan 0.000 0.468 62 T N -3.539 111.016 114.554 0.001 0.000 3.092 62 T HA 0.035 4.386 4.350 0.000 0.000 0.273 62 T C 0.846 175.546 174.700 -0.000 0.000 0.898 62 T CA 0.247 62.347 62.100 0.001 0.000 0.868 62 T CB -0.258 68.610 68.868 0.001 0.000 1.228 62 T HN 0.221 nan 8.240 nan 0.000 0.555 63 T N 3.820 118.374 114.554 -0.001 0.000 2.642 63 T HA 0.044 4.394 4.350 0.000 0.000 0.258 63 T C 1.411 176.110 174.700 -0.002 0.000 1.022 63 T CA 1.071 63.169 62.100 -0.002 0.000 1.266 63 T CB -0.137 68.730 68.868 -0.001 0.000 0.987 63 T HN 0.498 nan 8.240 nan 0.000 0.518 64 T N 3.690 118.242 114.554 -0.003 0.000 2.914 64 T HA 0.255 4.605 4.350 0.000 0.000 0.240 64 T C -0.883 173.815 174.700 -0.004 0.000 1.025 64 T CA -0.329 61.769 62.100 -0.002 0.000 1.198 64 T CB -1.661 67.205 68.868 -0.002 0.000 0.892 64 T HN 0.513 nan 8.240 nan 0.000 0.417 65 P HA 0.262 nan 4.420 nan 0.000 0.275 65 P C 0.297 177.593 177.300 -0.006 0.000 1.271 65 P CA -0.190 62.905 63.100 -0.009 0.000 0.861 65 P CB 0.432 32.123 31.700 -0.015 0.000 1.071 66 R N -0.072 120.424 120.500 -0.006 0.000 3.310 66 R HA 0.272 4.612 4.340 0.000 0.000 0.214 66 R C 0.207 176.504 176.300 -0.005 0.000 1.680 66 R CA -0.587 55.511 56.100 -0.004 0.000 0.927 66 R CB -0.425 29.874 30.300 -0.001 0.000 2.186 66 R HN 0.279 nan 8.270 nan 0.000 0.538 67 N N 1.008 119.706 118.700 -0.003 0.000 2.736 67 N HA -0.051 4.689 4.740 0.000 0.000 0.307 67 N C -1.385 174.121 175.510 -0.006 0.000 1.212 67 N CA 0.123 53.170 53.050 -0.004 0.000 1.158 67 N CB -1.064 37.422 38.487 -0.001 0.000 1.460 67 N HN 0.501 nan 8.380 nan 0.000 0.514 68 N N 0.316 119.010 118.700 -0.009 0.000 2.518 68 N HA 0.554 5.294 4.740 0.000 0.000 0.284 68 N C -0.149 175.353 175.510 -0.014 0.000 1.230 68 N CA -0.858 52.184 53.050 -0.014 0.000 0.941 68 N CB 1.052 39.528 38.487 -0.019 0.000 1.219 68 N HN 0.134 nan 8.380 nan 0.000 0.560 69 L N -2.158 119.054 121.223 -0.017 0.000 4.639 69 L HA 0.355 4.695 4.340 0.000 0.000 0.462 69 L C -1.103 175.753 176.870 -0.022 0.000 1.019 69 L CA -0.621 54.209 54.840 -0.016 0.000 1.733 69 L CB -0.246 41.806 42.059 -0.012 0.000 1.673 69 L HN 0.581 nan 8.230 nan 0.000 0.613 70 N N 1.208 119.890 118.700 -0.029 0.000 2.933 70 N HA -0.054 4.686 4.740 0.000 0.000 0.269 70 N C -2.278 173.202 175.510 -0.049 0.000 1.154 70 N CA 0.592 53.617 53.050 -0.042 0.000 0.662 70 N CB -0.498 37.965 38.487 -0.040 0.000 1.049 70 N HN 0.270 nan 8.380 nan 0.000 0.549 71 P HA 0.495 nan 4.420 nan 0.000 0.261 71 P C -0.301 176.926 177.300 -0.121 0.000 1.243 71 P CA 0.396 63.457 63.100 -0.064 0.000 0.753 71 P CB 0.911 32.584 31.700 -0.044 0.000 1.644 72 R N -1.811 118.590 120.500 -0.164 0.000 2.712 72 R HA 0.665 5.005 4.340 0.000 0.000 0.272 72 R C -0.991 175.058 176.300 -0.418 0.000 1.032 72 R CA -0.391 55.506 56.100 -0.337 0.000 0.874 72 R CB 1.163 31.178 30.300 -0.474 0.000 1.256 72 R HN 0.655 nan 8.270 nan 0.000 0.468 73 S N -1.258 114.033 115.700 -0.682 0.000 2.596 73 S HA 0.680 5.150 4.470 0.000 0.000 0.270 73 S C -0.951 173.139 174.600 -0.850 0.000 1.155 73 S CA -0.659 57.185 58.200 -0.594 0.000 0.827 73 S CB 1.492 64.550 63.200 -0.236 0.000 1.130 73 S HN 0.689 nan 8.310 nan 0.000 0.467 74 W N 0.208 121.526 121.300 0.030 0.000 3.728 74 W HA 0.375 5.035 4.660 -0.000 0.000 0.210 74 W C -1.646 174.912 176.519 0.067 0.000 1.105 74 W CA 0.550 57.920 57.345 0.043 0.000 1.561 74 W CB -1.374 28.113 29.460 0.045 0.000 0.718 74 W HN 0.689 nan 8.180 nan 0.000 0.847 75 P HA 0.712 nan 4.420 nan 0.000 0.340 75 P C -0.183 177.199 177.300 0.136 0.000 1.299 75 P CA 0.054 63.285 63.100 0.218 0.000 0.813 75 P CB -0.081 31.731 31.700 0.187 0.000 1.911 76 A N -2.096 120.792 122.820 0.113 0.000 2.439 76 A HA 0.287 4.607 4.320 0.000 0.000 0.686 76 A C 1.037 178.664 177.584 0.072 0.000 0.142 76 A CA 1.175 53.257 52.037 0.075 0.000 0.040 76 A CB -1.959 17.072 19.000 0.051 0.000 3.973 76 A HN 1.772 nan 8.150 nan 0.000 0.548 77 A N -0.487 122.367 122.820 0.056 0.000 4.284 77 A HA -0.124 4.196 4.320 0.000 0.000 0.264 77 A C 0.834 178.455 177.584 0.061 0.000 0.856 77 A CA 2.461 54.526 52.037 0.047 0.000 1.165 77 A CB -2.474 16.545 19.000 0.033 0.000 1.059 77 A HN 2.732 nan 8.150 nan 0.000 0.803 78 L N -1.573 119.708 121.223 0.096 0.000 2.343 78 L HA 0.838 5.178 4.340 0.000 0.000 0.278 78 L C -0.332 176.666 176.870 0.213 0.000 0.996 78 L CA -0.924 53.987 54.840 0.119 0.000 0.831 78 L CB 2.148 44.265 42.059 0.096 0.000 1.232 78 L HN 0.722 nan 8.230 nan 0.000 0.413 79 V N 1.089 121.113 119.914 0.182 0.000 2.347 79 V HA 0.361 4.481 4.120 0.000 0.000 0.280 79 V C 0.598 176.869 176.094 0.296 0.000 1.021 79 V CA -0.328 62.100 62.300 0.214 0.000 0.847 79 V CB 0.398 32.282 31.823 0.101 0.000 0.990 79 V HN 0.854 nan 8.190 nan 0.000 0.444 80 Y N 1.998 122.308 120.300 0.015 0.000 2.314 80 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 80 Y C 1.977 177.883 175.900 0.010 0.000 1.129 80 Y CA 0.587 58.694 58.100 0.013 0.000 1.201 80 Y CB 0.009 38.476 38.460 0.013 0.000 0.999 80 Y HN 0.902 nan 8.280 nan 0.000 0.541 81 Q N 0.703 120.600 119.800 0.161 0.000 1.409 81 Q HA -0.331 4.009 4.340 0.000 0.000 0.359 81 Q C -0.297 175.741 176.000 0.063 0.000 0.955 81 Q CA 1.753 57.604 55.803 0.080 0.000 0.718 81 Q CB -0.792 27.987 28.738 0.068 0.000 4.264 81 Q HN 0.571 nan 8.270 nan 0.000 0.586 82 E N 0.952 121.181 120.200 0.048 0.000 1.954 82 E HA 0.253 4.603 4.350 0.000 0.000 0.272 82 E C 0.117 176.742 176.600 0.041 0.000 1.170 82 E CA 0.573 56.995 56.400 0.036 0.000 1.101 82 E CB 0.642 30.358 29.700 0.027 0.000 1.076 82 E HN 0.420 nan 8.360 nan 0.000 0.449 83 S N 2.761 118.489 115.700 0.046 0.000 2.288 83 S HA 0.016 4.486 4.470 0.000 0.000 0.174 83 S C -1.453 173.165 174.600 0.030 0.000 1.328 83 S CA -0.238 57.991 58.200 0.048 0.000 2.112 83 S CB -0.606 62.627 63.200 0.056 0.000 0.609 83 S HN 0.448 nan 8.310 nan 0.000 0.358 84 P HA 0.103 nan 4.420 nan 0.000 0.253 84 P C -0.696 176.613 177.300 0.015 0.000 1.159 84 P CA 0.253 63.363 63.100 0.017 0.000 0.779 84 P CB 0.067 31.774 31.700 0.013 0.000 0.745 85 A N 7.835 130.663 122.820 0.014 0.000 2.918 85 A HA 0.368 4.688 4.320 0.000 0.000 0.217 85 A C -1.513 176.077 177.584 0.009 0.000 1.936 85 A CA -0.634 51.410 52.037 0.012 0.000 0.878 85 A CB -1.366 17.641 19.000 0.011 0.000 1.828 85 A HN 0.396 nan 8.150 nan 0.000 0.716 86 P HA -0.015 nan 4.420 nan 0.000 0.191 86 P C -0.096 177.207 177.300 0.005 0.000 1.337 86 P CA 0.558 63.661 63.100 0.006 0.000 0.945 86 P CB -1.681 30.022 31.700 0.005 0.000 1.664 87 T N -1.196 113.362 114.554 0.006 0.000 2.667 87 T HA 0.177 4.527 4.350 0.000 0.000 0.305 87 T C 0.460 175.162 174.700 0.004 0.000 1.022 87 T CA -0.142 61.961 62.100 0.005 0.000 0.995 87 T CB -0.602 68.269 68.868 0.006 0.000 1.026 87 T HN 0.442 nan 8.240 nan 0.000 0.527 88 T N -1.430 113.126 114.554 0.003 0.000 1.305 88 T HA -0.131 4.219 4.350 0.000 0.000 0.665 88 T C -0.396 174.305 174.700 0.002 0.000 0.996 88 T CA -0.409 61.693 62.100 0.003 0.000 3.394 88 T CB -1.103 67.767 68.868 0.002 0.000 1.933 88 T HN 0.673 nan 8.240 nan 0.000 0.392 89 V N 5.296 125.211 119.914 0.002 0.000 2.483 89 V HA 0.744 4.864 4.120 0.000 0.000 0.297 89 V C 0.101 176.196 176.094 0.001 0.000 1.027 89 V CA -0.499 61.802 62.300 0.002 0.000 0.855 89 V CB 1.849 33.673 31.823 0.002 0.000 0.995 89 V HN 1.035 nan 8.190 nan 0.000 0.424 90 V N 0.000 119.915 119.914 0.001 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.301 62.300 0.001 0.000 1.235 90 V CB 0.000 31.823 31.823 0.001 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556