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 2kpz_1_A DATA FIRST_RESID 12 DATA SEQUENCE FLPKGWEVRH APNGRPFFID HNTKTTTWED PRLK 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 12 F HA 0.000 4.515 4.527 -0.021 0.000 0.279 12 F C 0.000 175.785 175.800 -0.025 0.000 0.967 12 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 12 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 13 L N 1.851 122.837 121.223 -0.395 0.000 2.334 13 L HA 0.397 4.618 4.340 -0.198 0.000 0.272 13 L C -1.456 175.319 176.870 -0.160 0.000 1.020 13 L CA -2.768 51.900 54.840 -0.287 0.000 0.812 13 L CB 0.670 42.523 42.059 -0.344 0.000 1.264 13 L HN -0.567 7.375 8.230 -0.480 0.000 0.439 14 P HA -0.088 4.291 4.420 -0.068 0.000 0.267 14 P C -1.266 176.121 177.300 0.145 0.000 1.195 14 P CA -0.566 62.475 63.100 -0.098 0.000 0.773 14 P CB 0.664 32.124 31.700 -0.401 0.000 0.837 15 K N 2.803 123.287 120.400 0.141 0.000 2.436 15 K HA -0.318 4.027 4.320 0.042 0.000 0.282 15 K C 0.701 177.396 176.600 0.159 0.000 1.044 15 K CA 1.757 58.108 56.287 0.107 0.000 1.028 15 K CB 0.004 32.542 32.500 0.064 0.000 0.919 15 K HN 0.171 8.482 8.250 0.101 0.000 0.474 16 G N 2.919 111.736 108.800 0.028 0.000 2.141 16 G HA2 -0.308 3.541 3.960 -0.184 0.000 0.242 16 G HA3 -0.308 3.621 3.960 -0.051 0.000 0.242 16 G C -0.871 173.899 174.900 -0.217 0.000 0.982 16 G CA 0.026 45.068 45.100 -0.097 0.000 0.662 16 G HN 0.245 8.524 8.290 -0.019 0.000 0.527 17 W N -0.598 120.580 121.300 -0.203 0.000 2.417 17 W HA 0.695 5.580 4.660 -0.082 -0.275 0.317 17 W C 0.107 176.464 176.519 -0.270 0.000 1.121 17 W CA -0.501 56.750 57.345 -0.157 0.000 1.208 17 W CB 1.362 30.782 29.460 -0.068 0.000 1.253 17 W HN -0.310 7.945 8.180 0.210 0.051 0.533 18 E N 1.726 121.901 120.200 -0.041 0.000 2.277 18 E HA 0.321 4.540 4.350 -0.220 0.000 0.266 18 E C -1.711 174.774 176.600 -0.193 0.000 0.901 18 E CA -1.652 54.639 56.400 -0.182 0.000 0.782 18 E CB 4.324 33.888 29.700 -0.228 0.000 1.228 18 E HN 0.488 8.865 8.360 0.028 0.000 0.424 19 V N 2.078 121.811 119.914 -0.303 0.000 2.289 19 V HA 0.123 3.653 4.120 -0.983 0.000 0.272 19 V C -1.616 174.227 176.094 -0.418 0.000 1.026 19 V CA -0.259 61.716 62.300 -0.541 0.000 0.807 19 V CB -0.141 31.489 31.823 -0.320 0.000 1.044 19 V HN 0.279 8.323 8.190 -0.244 0.000 0.443 20 R N 6.129 126.309 120.500 -0.534 0.000 2.637 20 R HA 0.362 4.594 4.340 -0.180 0.000 0.291 20 R C -1.742 174.547 176.300 -0.018 0.000 0.963 20 R CA -2.222 53.677 56.100 -0.335 0.000 0.901 20 R CB 3.819 33.822 30.300 -0.494 0.000 1.160 20 R HN -0.649 7.161 8.270 -0.766 0.000 0.457 21 H N 5.945 125.054 119.070 0.066 0.000 2.640 21 H HA 0.169 5.038 4.556 0.248 -0.164 0.297 21 H C -0.404 175.100 175.328 0.293 0.000 1.073 21 H CA -0.921 55.244 56.048 0.195 0.000 1.305 21 H CB 1.307 31.133 29.762 0.107 0.000 1.404 21 H HN 0.448 8.837 8.280 0.183 0.000 0.459 22 A N 7.602 130.668 122.820 0.411 0.000 2.386 22 A HA 0.178 4.633 4.320 0.225 0.000 0.246 22 A C -0.904 176.706 177.584 0.042 0.000 1.089 22 A CA -1.439 50.694 52.037 0.160 0.000 0.790 22 A CB -0.434 18.502 19.000 -0.106 0.000 1.042 22 A HN 1.015 9.368 8.150 0.502 0.099 0.497 23 P HA -0.170 4.258 4.420 0.013 0.000 0.226 23 P C -0.917 176.362 177.300 -0.035 0.000 1.146 23 P CA 1.827 64.926 63.100 -0.002 0.000 0.773 23 P CB -0.254 31.446 31.700 0.000 0.000 0.772 24 N N -4.147 114.523 118.700 -0.051 0.000 2.463 24 N HA -0.107 4.602 4.740 -0.052 0.000 0.181 24 N C 0.890 176.330 175.510 -0.117 0.000 1.078 24 N CA -0.306 52.706 53.050 -0.064 0.000 0.902 24 N CB -0.853 37.604 38.487 -0.049 0.000 0.970 24 N HN -0.239 8.036 8.380 -0.042 0.080 0.451 25 G N -0.500 108.171 108.800 -0.215 0.000 2.142 25 G HA2 -0.475 3.062 3.960 -0.704 0.000 0.225 25 G HA3 -0.475 3.304 3.960 -0.301 0.000 0.225 25 G C -1.500 172.991 174.900 -0.682 0.000 1.015 25 G CA 0.136 44.939 45.100 -0.496 0.000 0.716 25 G HN 0.298 8.290 8.290 -0.166 0.198 0.508 26 R N -1.588 118.719 120.500 -0.321 0.000 2.534 26 R HA 0.575 4.992 4.340 0.129 0.000 0.301 26 R C -2.628 173.968 176.300 0.494 0.000 0.961 26 R CA -4.186 51.979 56.100 0.109 0.000 0.871 26 R CB 1.983 32.409 30.300 0.210 0.000 1.170 26 R HN -0.176 8.214 8.270 -0.180 -0.228 0.446 27 P HA 0.861 5.767 4.420 0.426 -0.231 0.291 27 P C -1.117 176.408 177.300 0.375 0.000 1.340 27 P CA -1.067 62.298 63.100 0.441 0.000 0.799 27 P CB -0.094 31.686 31.700 0.133 0.000 0.917 28 F N 1.909 121.869 119.950 0.016 0.000 2.415 28 F HA 0.303 4.898 4.527 0.114 0.000 0.348 28 F C -1.882 173.825 175.800 -0.154 0.000 1.119 28 F CA -3.785 54.148 58.000 -0.112 0.000 1.069 28 F CB 0.519 39.222 39.000 -0.496 0.000 1.124 28 F HN 0.388 9.099 8.300 0.685 0.000 0.472 29 F N 3.630 123.568 119.950 -0.020 0.000 2.421 29 F HA 0.551 5.349 4.527 -0.057 -0.304 0.358 29 F C -0.136 175.597 175.800 -0.112 0.000 1.115 29 F CA -1.708 56.301 58.000 0.016 0.000 1.160 29 F CB -0.082 39.093 39.000 0.291 0.000 1.123 29 F HN 0.422 9.102 8.300 0.633 0.000 0.508 30 I N 3.081 123.593 120.570 -0.097 0.000 2.385 30 I HA 0.097 4.140 4.170 -0.212 0.000 0.294 30 I C -1.136 174.769 176.117 -0.353 0.000 0.988 30 I CA -0.580 60.614 61.300 -0.176 0.000 1.265 30 I CB 1.737 39.685 38.000 -0.086 0.000 1.388 30 I HN -0.135 7.991 8.210 -0.140 0.000 0.480 31 D N 4.924 124.958 120.400 -0.609 0.000 2.412 31 D HA 0.271 4.364 4.640 -1.136 -0.135 0.224 31 D C 0.214 176.335 176.300 -0.299 0.000 1.093 31 D CA -1.510 51.992 54.000 -0.831 0.000 0.850 31 D CB 0.958 41.144 40.800 -1.023 0.000 1.046 31 D HN 0.513 8.589 8.370 -0.489 0.000 0.507 32 H N 6.514 125.358 119.070 -0.377 0.000 2.547 32 H HA -0.062 4.375 4.556 -0.199 0.000 0.266 32 H C 0.061 175.292 175.328 -0.161 0.000 0.988 32 H CA 0.988 56.905 56.048 -0.217 0.000 1.147 32 H CB 0.047 29.711 29.762 -0.164 0.000 1.365 32 H HN 0.794 8.896 8.280 -0.097 0.120 0.589 33 N N -1.811 116.849 118.700 -0.068 0.000 2.319 33 N HA -0.022 4.706 4.740 -0.021 0.000 0.189 33 N C 0.699 176.174 175.510 -0.059 0.000 1.042 33 N CA 1.682 54.704 53.050 -0.046 0.000 0.879 33 N CB 1.006 39.476 38.487 -0.028 0.000 1.052 33 N HN -0.638 7.734 8.380 -0.147 -0.081 0.446 34 T N -0.730 113.773 114.554 -0.084 0.000 3.186 34 T HA 0.123 4.445 4.350 -0.047 0.000 0.257 34 T C -1.078 173.569 174.700 -0.088 0.000 1.029 34 T CA 0.182 62.242 62.100 -0.067 0.000 0.916 34 T CB 0.610 69.451 68.868 -0.045 0.000 1.041 34 T HN -0.062 8.483 8.240 -0.121 -0.378 0.562 35 K N -3.324 117.004 120.400 -0.120 0.000 3.281 35 K HA -0.330 3.892 4.320 -0.163 0.000 0.295 35 K C -0.948 175.570 176.600 -0.137 0.000 1.233 35 K CA 1.050 57.258 56.287 -0.131 0.000 0.866 35 K CB -3.028 29.417 32.500 -0.092 0.000 1.265 35 K HN -0.195 7.895 8.250 -0.129 0.082 0.482 36 T N -2.597 111.858 114.554 -0.166 0.000 2.928 36 T HA 0.179 4.465 4.350 -0.105 0.000 0.284 36 T C -1.145 173.435 174.700 -0.199 0.000 1.008 36 T CA -1.237 60.773 62.100 -0.150 0.000 1.057 36 T CB 1.694 70.489 68.868 -0.122 0.000 1.018 36 T HN -0.696 7.545 8.240 -0.198 -0.119 0.493 37 T N 0.277 114.746 114.554 -0.141 0.000 2.893 37 T HA 0.679 5.043 4.350 -0.181 -0.122 0.293 37 T C -0.803 173.829 174.700 -0.113 0.000 1.027 37 T CA -1.797 60.215 62.100 -0.147 0.000 0.988 37 T CB 2.681 71.469 68.868 -0.133 0.000 1.043 37 T HN 0.081 8.262 8.240 -0.099 0.000 0.461 38 T N 2.552 117.060 114.554 -0.077 0.000 2.889 38 T HA 0.310 4.632 4.350 -0.046 0.000 0.315 38 T C -1.025 173.724 174.700 0.081 0.000 1.291 38 T CA -1.333 60.776 62.100 0.014 0.000 1.028 38 T CB 2.430 71.402 68.868 0.173 0.000 1.235 38 T HN 0.655 8.868 8.240 -0.046 0.000 0.491 39 W N 2.129 123.598 121.300 0.282 0.000 3.003 39 W HA 0.058 5.032 4.660 0.523 0.000 0.257 39 W C -0.227 176.440 176.519 0.246 0.000 1.308 39 W CA -0.250 57.306 57.345 0.351 0.000 1.529 39 W CB 0.595 30.198 29.460 0.238 0.000 1.115 39 W HN 0.466 8.864 8.180 0.363 0.000 0.659 40 E N -0.507 119.849 120.200 0.260 0.000 2.250 40 E HA -0.020 4.338 4.350 0.013 0.000 0.269 40 E C -1.364 175.008 176.600 -0.380 0.000 1.018 40 E CA -1.054 55.345 56.400 -0.001 0.000 0.873 40 E CB 1.037 30.773 29.700 0.059 0.000 1.134 40 E HN -0.651 7.813 8.360 0.279 0.063 0.403 41 D N -0.084 120.018 120.400 -0.496 0.000 2.381 41 D HA 0.233 4.221 4.640 -1.088 0.000 0.235 41 D C -0.309 175.756 176.300 -0.392 0.000 1.068 41 D CA -3.745 49.812 54.000 -0.737 0.000 0.832 41 D CB 1.134 41.515 40.800 -0.698 0.000 1.101 41 D HN 0.189 8.388 8.370 -0.285 0.000 0.515 42 P HA -0.171 4.067 4.420 -0.303 0.000 0.225 42 P C -0.058 177.078 177.300 -0.273 0.000 1.148 42 P CA 1.211 64.065 63.100 -0.409 0.000 0.779 42 P CB 0.570 31.815 31.700 -0.758 0.000 0.780 43 R N -3.035 117.337 120.500 -0.212 0.000 2.193 43 R HA -0.147 4.141 4.340 -0.088 0.000 0.213 43 R C 1.429 177.684 176.300 -0.075 0.000 1.055 43 R CA 1.845 57.893 56.100 -0.087 0.000 0.995 43 R CB -0.007 30.322 30.300 0.048 0.000 0.893 43 R HN -0.225 8.201 8.270 -0.252 -0.307 0.459 44 L N -2.070 119.093 121.223 -0.099 0.000 2.552 44 L HA -0.111 4.199 4.340 -0.050 0.000 0.227 44 L C 0.283 177.114 176.870 -0.064 0.000 1.146 44 L CA 0.811 55.609 54.840 -0.070 0.000 0.858 44 L CB -0.013 42.004 42.059 -0.071 0.000 0.969 44 L HN -0.503 7.485 8.230 -0.147 0.153 0.451 45 K N 0.000 120.351 120.400 -0.081 0.000 2.780 45 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 45 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 45 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 45 K HN 0.000 8.006 8.250 -0.106 0.181 0.543