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 3n23_1_E DATA FIRST_RESID 17 DATA SEQUENCE DPFYYDYETV RNGGLIFAAL AFIVGLIIIL S 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.309 176.300 0.015 0.000 2.045 17 D CA 0.000 54.094 54.000 0.157 0.000 0.868 17 D CB 0.000 40.946 40.800 0.243 0.000 0.688 18 P HA 0.030 nan 4.420 nan 0.000 0.251 18 P C 0.077 177.084 177.300 -0.489 0.000 1.251 18 P CA 0.110 62.983 63.100 -0.378 0.000 0.763 18 P CB -0.546 30.875 31.700 -0.465 0.000 1.067 19 F N 0.285 120.311 119.950 0.127 0.000 2.441 19 F HA 0.426 4.953 4.527 -0.000 0.000 0.337 19 F C 0.105 176.009 175.800 0.172 0.000 1.182 19 F CA -0.809 57.262 58.000 0.119 0.000 1.279 19 F CB 0.026 39.069 39.000 0.072 0.000 1.614 19 F HN -0.148 nan 8.300 nan 0.000 0.574 20 Y N 0.415 120.819 120.300 0.172 0.000 2.521 20 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 20 Y C -1.757 174.242 175.900 0.166 0.000 1.151 20 Y CA -1.488 56.712 58.100 0.166 0.000 1.054 20 Y CB 1.536 40.056 38.460 0.100 0.000 1.338 20 Y HN 0.228 nan 8.280 nan 0.000 0.453 21 Y N 2.953 123.421 120.300 0.280 0.000 2.524 21 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 21 Y C -0.224 175.789 175.900 0.188 0.000 1.012 21 Y CA -0.897 57.243 58.100 0.067 0.000 1.068 21 Y CB 1.565 39.776 38.460 -0.414 0.000 1.249 21 Y HN 0.602 nan 8.280 nan 0.000 0.468 22 D N 3.215 123.349 120.400 -0.443 0.000 3.134 22 D HA 0.037 4.677 4.640 -0.000 0.000 0.248 22 D C 0.561 176.805 176.300 -0.093 0.000 1.273 22 D CA 0.401 54.278 54.000 -0.205 0.000 0.904 22 D CB -0.526 40.098 40.800 -0.293 0.000 1.089 22 D HN 0.645 nan 8.370 nan 0.000 0.478 23 Y N 0.411 120.879 120.300 0.281 0.000 2.151 23 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 23 Y C 2.340 178.332 175.900 0.154 0.000 1.166 23 Y CA 1.366 59.658 58.100 0.320 0.000 1.163 23 Y CB 0.087 38.700 38.460 0.256 0.000 0.974 23 Y HN 0.267 nan 8.280 nan 0.000 0.511 24 E N -0.777 119.585 120.200 0.271 0.000 2.267 24 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 24 E C 1.983 178.651 176.600 0.112 0.000 0.998 24 E CA 1.463 57.962 56.400 0.166 0.000 0.830 24 E CB -0.073 29.707 29.700 0.133 0.000 0.751 24 E HN 0.313 nan 8.360 nan 0.000 0.491 25 T N -1.402 113.203 114.554 0.084 0.000 3.037 25 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 25 T C 1.482 176.217 174.700 0.058 0.000 1.073 25 T CA 0.413 62.540 62.100 0.045 0.000 1.091 25 T CB 0.344 69.208 68.868 -0.006 0.000 0.935 25 T HN 0.020 nan 8.240 nan 0.000 0.488 26 V N 0.963 120.931 119.914 0.090 0.000 2.649 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.248 26 V C 2.653 178.820 176.094 0.121 0.000 1.054 26 V CA 1.125 63.489 62.300 0.106 0.000 1.073 26 V CB -0.438 31.478 31.823 0.156 0.000 0.699 26 V HN 0.325 nan 8.190 nan 0.000 0.463 27 R N 0.615 121.201 120.500 0.144 0.000 2.073 27 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 27 R C 2.088 178.442 176.300 0.090 0.000 1.134 27 R CA 1.718 57.887 56.100 0.116 0.000 0.952 27 R CB -0.201 30.168 30.300 0.116 0.000 0.850 27 R HN 0.483 nan 8.270 nan 0.000 0.433 28 N N -0.722 118.029 118.700 0.084 0.000 2.520 28 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 28 N C 1.267 176.829 175.510 0.087 0.000 1.068 28 N CA 1.189 54.282 53.050 0.071 0.000 0.911 28 N CB 0.027 38.549 38.487 0.059 0.000 0.961 28 N HN 0.362 nan 8.380 nan 0.000 0.446 29 G N -0.838 108.022 108.800 0.099 0.000 2.762 29 G HA2 0.102 4.062 3.960 -0.000 0.000 0.209 29 G HA3 0.102 4.062 3.960 -0.000 0.000 0.209 29 G C 1.414 176.414 174.900 0.168 0.000 1.134 29 G CA 0.437 45.614 45.100 0.130 0.000 0.781 29 G HN 0.354 nan 8.290 nan 0.000 0.528 30 G N 1.124 109.997 108.800 0.122 0.000 2.408 30 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.213 30 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.213 30 G C 1.610 176.596 174.900 0.145 0.000 1.177 30 G CA 0.131 45.306 45.100 0.125 0.000 0.802 30 G HN 0.321 nan 8.290 nan 0.000 0.533 31 L N 0.255 121.539 121.223 0.101 0.000 2.447 31 L HA 0.061 4.401 4.340 -0.000 0.000 0.225 31 L C 2.379 179.291 176.870 0.071 0.000 1.148 31 L CA 0.402 55.282 54.840 0.067 0.000 0.808 31 L CB -0.122 41.961 42.059 0.040 0.000 0.928 31 L HN 0.236 nan 8.230 nan 0.000 0.448 32 I N -2.243 118.401 120.570 0.123 0.000 3.645 32 I HA -0.121 4.049 4.170 -0.000 0.000 0.300 32 I C 1.437 177.578 176.117 0.041 0.000 1.260 32 I CA 0.510 61.858 61.300 0.080 0.000 1.365 32 I CB 0.339 38.396 38.000 0.095 0.000 1.077 32 I HN 0.097 nan 8.210 nan 0.000 0.439 33 F N -0.346 119.620 119.950 0.027 0.000 2.720 33 F HA 0.282 4.809 4.527 -0.000 0.000 0.301 33 F C 2.152 177.978 175.800 0.044 0.000 1.103 33 F CA 0.342 58.363 58.000 0.035 0.000 1.291 33 F CB 0.201 39.220 39.000 0.031 0.000 1.086 33 F HN -0.085 nan 8.300 nan 0.000 0.592 34 A N -0.571 122.365 122.820 0.192 0.000 2.178 34 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 34 A C 1.972 179.620 177.584 0.106 0.000 1.157 34 A CA 0.951 53.069 52.037 0.134 0.000 0.780 34 A CB -0.595 18.459 19.000 0.091 0.000 0.828 34 A HN 0.146 nan 8.150 nan 0.000 0.476 35 A N -1.013 121.847 122.820 0.067 0.000 2.308 35 A HA 0.482 4.802 4.320 -0.000 0.000 0.217 35 A C 1.650 179.289 177.584 0.092 0.000 1.216 35 A CA 0.164 52.231 52.037 0.051 0.000 0.864 35 A CB -0.180 18.810 19.000 -0.017 0.000 0.902 35 A HN 0.404 nan 8.150 nan 0.000 0.499 36 L N -1.754 119.498 121.223 0.048 0.000 2.388 36 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 36 L C 2.786 179.686 176.870 0.051 0.000 1.061 36 L CA 1.019 55.855 54.840 -0.007 0.000 0.834 36 L CB -0.255 41.697 42.059 -0.178 0.000 1.029 36 L HN 0.393 nan 8.230 nan 0.000 0.473 37 A N -0.191 122.689 122.820 0.100 0.000 1.968 37 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 37 A C 2.025 179.676 177.584 0.112 0.000 1.169 37 A CA 0.897 52.993 52.037 0.099 0.000 0.638 37 A CB -0.664 18.405 19.000 0.115 0.000 0.812 37 A HN 0.397 nan 8.150 nan 0.000 0.446 38 F N 1.285 121.242 119.950 0.012 0.000 2.250 38 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 38 F C 1.714 177.515 175.800 0.001 0.000 1.077 38 F CA 1.736 59.741 58.000 0.008 0.000 1.348 38 F CB -0.003 39.002 39.000 0.009 0.000 1.040 38 F HN 0.377 nan 8.300 nan 0.000 0.509 39 I N -4.045 116.553 120.570 0.048 0.000 3.939 39 I HA 0.088 4.258 4.170 -0.000 0.000 0.313 39 I C 1.531 177.618 176.117 -0.050 0.000 1.274 39 I CA 0.401 61.680 61.300 -0.036 0.000 1.301 39 I CB -0.547 37.485 38.000 0.054 0.000 1.105 39 I HN -0.150 nan 8.210 nan 0.000 0.427 40 V N 2.568 122.470 119.914 -0.021 0.000 2.358 40 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 40 V C 2.798 178.868 176.094 -0.041 0.000 1.047 40 V CA 2.343 64.630 62.300 -0.022 0.000 1.035 40 V CB -1.284 30.539 31.823 0.001 0.000 0.658 40 V HN 0.637 nan 8.190 nan 0.000 0.452 41 G N -0.754 108.012 108.800 -0.057 0.000 2.471 41 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 41 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 41 G C 1.518 176.351 174.900 -0.112 0.000 1.125 41 G CA 0.348 45.404 45.100 -0.073 0.000 0.775 41 G HN 0.476 nan 8.290 nan 0.000 0.548 42 L N 0.511 121.637 121.223 -0.162 0.000 2.478 42 L HA 0.095 4.434 4.340 -0.000 0.000 0.223 42 L C 2.105 178.918 176.870 -0.096 0.000 1.140 42 L CA -0.066 54.674 54.840 -0.166 0.000 0.842 42 L CB -0.011 41.907 42.059 -0.235 0.000 0.953 42 L HN 0.130 nan 8.230 nan 0.000 0.452 43 I N -0.535 119.992 120.570 -0.071 0.000 2.852 43 I HA -0.099 4.071 4.170 -0.000 0.000 0.264 43 I C 2.120 178.215 176.117 -0.038 0.000 1.179 43 I CA 1.349 62.622 61.300 -0.046 0.000 1.480 43 I CB -0.339 37.641 38.000 -0.033 0.000 1.111 43 I HN 0.188 nan 8.210 nan 0.000 0.441 44 I N 0.691 121.237 120.570 -0.040 0.000 3.081 44 I HA -0.056 4.114 4.170 -0.000 0.000 0.274 44 I C 2.437 178.534 176.117 -0.033 0.000 1.178 44 I CA 0.531 61.813 61.300 -0.030 0.000 1.460 44 I CB -0.098 37.887 38.000 -0.024 0.000 1.137 44 I HN 0.028 nan 8.210 nan 0.000 0.443 45 I N -0.475 120.069 120.570 -0.045 0.000 2.233 45 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 45 I C 1.580 177.674 176.117 -0.038 0.000 1.093 45 I CA 1.438 62.712 61.300 -0.043 0.000 1.380 45 I CB -0.405 37.562 38.000 -0.056 0.000 1.067 45 I HN 0.018 nan 8.210 nan 0.000 0.413 46 L N 2.850 124.047 121.223 -0.044 0.000 2.862 46 L HA 0.212 4.551 4.340 -0.000 0.000 0.240 46 L C 0.494 177.347 176.870 -0.028 0.000 1.283 46 L CA -0.463 54.356 54.840 -0.036 0.000 1.117 46 L CB -0.731 41.303 42.059 -0.041 0.000 1.444 46 L HN 0.423 nan 8.230 nan 0.000 0.456 47 S N 0.000 115.686 115.700 -0.024 0.000 2.498 47 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 47 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 47 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 47 S HN 0.000 nan 8.310 nan 0.000 0.517