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_G 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 0.000 176.307 176.300 0.012 0.000 2.045 17 D CA 0.000 54.094 54.000 0.156 0.000 0.868 17 D CB 0.000 40.945 40.800 0.242 0.000 0.688 18 P HA 0.034 nan 4.420 nan 0.000 0.251 18 P C 0.072 177.078 177.300 -0.490 0.000 1.251 18 P CA 0.105 62.975 63.100 -0.384 0.000 0.763 18 P CB -0.558 30.861 31.700 -0.470 0.000 1.067 19 F N 0.274 120.299 119.950 0.126 0.000 2.441 19 F HA 0.428 4.955 4.527 0.000 0.000 0.337 19 F C 0.099 176.003 175.800 0.172 0.000 1.182 19 F CA -0.816 57.255 58.000 0.118 0.000 1.279 19 F CB 0.036 39.079 39.000 0.072 0.000 1.614 19 F HN -0.149 nan 8.300 nan 0.000 0.574 20 Y N 0.407 120.809 120.300 0.170 0.000 2.521 20 Y HA 0.390 4.941 4.550 0.000 0.000 0.326 20 Y C -1.757 174.239 175.900 0.161 0.000 1.176 20 Y CA -1.483 56.715 58.100 0.163 0.000 1.079 20 Y CB 1.541 40.060 38.460 0.098 0.000 1.341 20 Y HN 0.229 nan 8.280 nan 0.000 0.456 21 Y N 2.955 123.417 120.300 0.271 0.000 2.524 21 Y HA 0.335 4.885 4.550 0.000 0.000 0.344 21 Y C -0.234 175.773 175.900 0.179 0.000 1.012 21 Y CA -0.906 57.227 58.100 0.056 0.000 1.068 21 Y CB 1.566 39.771 38.460 -0.426 0.000 1.249 21 Y HN 0.600 nan 8.280 nan 0.000 0.468 22 D N 3.243 123.375 120.400 -0.446 0.000 3.057 22 D HA 0.038 4.678 4.640 0.000 0.000 0.246 22 D C 0.554 176.795 176.300 -0.098 0.000 1.238 22 D CA 0.407 54.282 54.000 -0.208 0.000 0.949 22 D CB -0.525 40.100 40.800 -0.292 0.000 1.086 22 D HN 0.646 nan 8.370 nan 0.000 0.487 23 Y N 0.408 120.872 120.300 0.273 0.000 2.151 23 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 23 Y C 2.340 178.331 175.900 0.152 0.000 1.166 23 Y CA 1.348 59.638 58.100 0.315 0.000 1.163 23 Y CB 0.090 38.702 38.460 0.253 0.000 0.974 23 Y HN 0.268 nan 8.280 nan 0.000 0.511 24 E N -0.774 119.587 120.200 0.269 0.000 2.267 24 E HA -0.231 4.119 4.350 0.000 0.000 0.197 24 E C 1.977 178.644 176.600 0.111 0.000 0.998 24 E CA 1.469 57.968 56.400 0.164 0.000 0.830 24 E CB -0.072 29.707 29.700 0.132 0.000 0.751 24 E HN 0.313 nan 8.360 nan 0.000 0.491 25 T N -1.415 113.189 114.554 0.084 0.000 3.037 25 T HA 0.068 4.418 4.350 0.000 0.000 0.252 25 T C 1.482 176.217 174.700 0.057 0.000 1.073 25 T CA 0.406 62.533 62.100 0.045 0.000 1.091 25 T CB 0.347 69.211 68.868 -0.006 0.000 0.935 25 T HN 0.020 nan 8.240 nan 0.000 0.488 26 V N 0.984 120.952 119.914 0.090 0.000 2.649 26 V HA 0.135 4.255 4.120 0.000 0.000 0.248 26 V C 2.657 178.824 176.094 0.121 0.000 1.054 26 V CA 1.145 63.509 62.300 0.106 0.000 1.073 26 V CB -0.441 31.476 31.823 0.156 0.000 0.699 26 V HN 0.326 nan 8.190 nan 0.000 0.463 27 R N 0.613 121.199 120.500 0.144 0.000 2.073 27 R HA -0.134 4.206 4.340 0.000 0.000 0.234 27 R C 2.091 178.445 176.300 0.089 0.000 1.134 27 R CA 1.725 57.894 56.100 0.115 0.000 0.952 27 R CB -0.207 30.162 30.300 0.115 0.000 0.850 27 R HN 0.486 nan 8.270 nan 0.000 0.433 28 N N -0.733 118.017 118.700 0.084 0.000 2.520 28 N HA -0.074 4.667 4.740 0.000 0.000 0.185 28 N C 1.267 176.830 175.510 0.087 0.000 1.068 28 N CA 1.206 54.299 53.050 0.071 0.000 0.911 28 N CB 0.020 38.543 38.487 0.059 0.000 0.961 28 N HN 0.364 nan 8.380 nan 0.000 0.446 29 G N -0.871 107.989 108.800 0.100 0.000 2.784 29 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 29 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 29 G C 1.406 176.405 174.900 0.166 0.000 1.120 29 G CA 0.430 45.608 45.100 0.130 0.000 0.774 29 G HN 0.354 nan 8.290 nan 0.000 0.528 30 G N 1.117 109.990 108.800 0.121 0.000 2.408 30 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 30 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 30 G C 1.607 176.594 174.900 0.145 0.000 1.177 30 G CA 0.120 45.294 45.100 0.123 0.000 0.802 30 G HN 0.318 nan 8.290 nan 0.000 0.533 31 L N 0.252 121.536 121.223 0.101 0.000 2.447 31 L HA 0.061 4.401 4.340 0.000 0.000 0.225 31 L C 2.368 179.281 176.870 0.072 0.000 1.148 31 L CA 0.416 55.297 54.840 0.068 0.000 0.808 31 L CB -0.123 41.961 42.059 0.040 0.000 0.928 31 L HN 0.234 nan 8.230 nan 0.000 0.448 32 I N -2.262 118.382 120.570 0.125 0.000 3.645 32 I HA -0.116 4.055 4.170 0.000 0.000 0.300 32 I C 1.429 177.572 176.117 0.042 0.000 1.260 32 I CA 0.488 61.837 61.300 0.081 0.000 1.365 32 I CB 0.347 38.405 38.000 0.096 0.000 1.077 32 I HN 0.094 nan 8.210 nan 0.000 0.439 33 F N -0.349 119.618 119.950 0.027 0.000 2.720 33 F HA 0.283 4.810 4.527 0.000 0.000 0.301 33 F C 2.157 177.983 175.800 0.044 0.000 1.103 33 F CA 0.346 58.367 58.000 0.035 0.000 1.291 33 F CB 0.200 39.218 39.000 0.031 0.000 1.086 33 F HN -0.085 nan 8.300 nan 0.000 0.592 34 A N -0.564 122.373 122.820 0.195 0.000 2.178 34 A HA 0.417 4.737 4.320 0.000 0.000 0.211 34 A C 1.974 179.622 177.584 0.106 0.000 1.157 34 A CA 0.959 53.078 52.037 0.135 0.000 0.780 34 A CB -0.599 18.456 19.000 0.091 0.000 0.828 34 A HN 0.148 nan 8.150 nan 0.000 0.476 35 A N -1.020 121.841 122.820 0.068 0.000 2.308 35 A HA 0.480 4.800 4.320 0.000 0.000 0.217 35 A C 1.659 179.300 177.584 0.095 0.000 1.216 35 A CA 0.165 52.234 52.037 0.053 0.000 0.864 35 A CB -0.175 18.816 19.000 -0.017 0.000 0.902 35 A HN 0.403 nan 8.150 nan 0.000 0.499 36 L N -1.731 119.522 121.223 0.050 0.000 2.388 36 L HA 0.101 4.441 4.340 0.000 0.000 0.209 36 L C 2.801 179.701 176.870 0.051 0.000 1.061 36 L CA 1.026 55.862 54.840 -0.007 0.000 0.834 36 L CB -0.280 41.672 42.059 -0.178 0.000 1.029 36 L HN 0.393 nan 8.230 nan 0.000 0.473 37 A N -0.159 122.721 122.820 0.099 0.000 1.968 37 A HA -0.243 4.077 4.320 0.000 0.000 0.217 37 A C 2.033 179.685 177.584 0.113 0.000 1.169 37 A CA 0.945 53.042 52.037 0.099 0.000 0.638 37 A CB -0.686 18.384 19.000 0.116 0.000 0.812 37 A HN 0.399 nan 8.150 nan 0.000 0.446 38 F N 1.290 121.248 119.950 0.013 0.000 2.250 38 F HA -0.165 4.362 4.527 0.000 0.000 0.301 38 F C 1.725 177.526 175.800 0.001 0.000 1.077 38 F CA 1.764 59.769 58.000 0.009 0.000 1.348 38 F CB -0.010 38.995 39.000 0.009 0.000 1.040 38 F HN 0.380 nan 8.300 nan 0.000 0.509 39 I N -4.012 116.585 120.570 0.045 0.000 3.939 39 I HA 0.085 4.255 4.170 0.000 0.000 0.313 39 I C 1.544 177.631 176.117 -0.050 0.000 1.274 39 I CA 0.409 61.686 61.300 -0.038 0.000 1.301 39 I CB -0.553 37.478 38.000 0.052 0.000 1.105 39 I HN -0.147 nan 8.210 nan 0.000 0.427 40 V N 2.573 122.474 119.914 -0.021 0.000 2.358 40 V HA -0.110 4.010 4.120 0.000 0.000 0.246 40 V C 2.799 178.868 176.094 -0.041 0.000 1.047 40 V CA 2.350 64.637 62.300 -0.022 0.000 1.035 40 V CB -1.287 30.536 31.823 0.001 0.000 0.658 40 V HN 0.639 nan 8.190 nan 0.000 0.452 41 G N -0.767 107.999 108.800 -0.056 0.000 2.471 41 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 41 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 41 G C 1.516 176.349 174.900 -0.112 0.000 1.125 41 G CA 0.342 45.399 45.100 -0.072 0.000 0.775 41 G HN 0.476 nan 8.290 nan 0.000 0.548 42 L N 0.527 121.654 121.223 -0.161 0.000 2.478 42 L HA 0.098 4.438 4.340 0.000 0.000 0.223 42 L C 2.085 178.897 176.870 -0.096 0.000 1.140 42 L CA -0.074 54.667 54.840 -0.165 0.000 0.842 42 L CB -0.005 41.913 42.059 -0.234 0.000 0.953 42 L HN 0.131 nan 8.230 nan 0.000 0.452 43 I N -0.559 119.968 120.570 -0.071 0.000 2.852 43 I HA -0.093 4.077 4.170 0.000 0.000 0.264 43 I C 2.096 178.190 176.117 -0.038 0.000 1.179 43 I CA 1.342 62.614 61.300 -0.046 0.000 1.480 43 I CB -0.304 37.676 38.000 -0.034 0.000 1.111 43 I HN 0.189 nan 8.210 nan 0.000 0.441 44 I N 0.640 121.186 120.570 -0.040 0.000 3.265 44 I HA -0.043 4.127 4.170 0.000 0.000 0.282 44 I C 2.425 178.523 176.117 -0.032 0.000 1.207 44 I CA 0.479 61.761 61.300 -0.030 0.000 1.449 44 I CB -0.075 37.911 38.000 -0.024 0.000 1.121 44 I HN 0.023 nan 8.210 nan 0.000 0.442 45 I N -0.498 120.045 120.570 -0.044 0.000 2.233 45 I HA -0.126 4.044 4.170 0.000 0.000 0.243 45 I C 1.582 177.677 176.117 -0.038 0.000 1.093 45 I CA 1.454 62.729 61.300 -0.042 0.000 1.380 45 I CB -0.407 37.560 38.000 -0.055 0.000 1.067 45 I HN 0.018 nan 8.210 nan 0.000 0.413 46 L N 2.810 124.007 121.223 -0.044 0.000 2.862 46 L HA 0.210 4.550 4.340 0.000 0.000 0.240 46 L C 0.481 177.334 176.870 -0.027 0.000 1.283 46 L CA -0.457 54.362 54.840 -0.036 0.000 1.117 46 L CB -0.734 41.300 42.059 -0.041 0.000 1.444 46 L HN 0.424 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