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 3pis_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScPHTYKPVc GANGEVYDNE cFLNKAGIEP AESWETcRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.521 174.600 -0.132 0.000 1.055 1 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 1 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 2 c N 4.843 123.336 118.600 -0.179 0.000 2.529 2 c HA 0.797 5.330 4.570 -0.062 0.000 0.329 2 c C -2.255 171.758 174.090 -0.128 0.000 1.194 2 c CA -1.180 54.977 56.329 -0.287 0.000 1.779 2 c CB 1.208 43.222 42.510 -0.826 0.000 2.322 2 c HN 0.751 nan 8.230 nan 0.000 0.500 3 P HA 0.227 nan 4.420 nan 0.000 0.272 3 P C -0.231 177.249 177.300 0.299 0.000 1.223 3 P CA 0.045 63.163 63.100 0.029 0.000 0.784 3 P CB 0.240 31.967 31.700 0.045 0.000 0.923 4 H N -1.561 117.615 119.070 0.177 0.000 2.520 4 H HA 0.111 4.629 4.556 -0.064 0.000 0.284 4 H C 0.001 175.461 175.328 0.219 0.000 1.037 4 H CA -0.316 55.885 56.048 0.255 0.000 1.168 4 H CB 0.123 29.997 29.762 0.185 0.000 1.497 4 H HN 0.373 nan 8.280 nan 0.000 0.547 5 T N 0.800 115.532 114.554 0.296 0.000 2.928 5 T HA -0.122 4.191 4.350 -0.062 0.000 0.305 5 T C -0.347 174.526 174.700 0.288 0.000 1.035 5 T CA 0.001 62.240 62.100 0.231 0.000 1.145 5 T CB 0.713 69.674 68.868 0.154 0.000 0.963 5 T HN 0.206 nan 8.240 nan 0.000 0.545 6 Y N 1.822 122.192 120.300 0.117 0.000 2.404 6 Y HA 0.459 4.979 4.550 -0.050 0.000 0.344 6 Y C 0.219 176.181 175.900 0.104 0.000 0.970 6 Y CA -0.786 57.377 58.100 0.106 0.000 1.180 6 Y CB -0.194 38.307 38.460 0.068 0.000 1.138 6 Y HN 0.730 nan 8.280 nan 0.000 0.510 7 K N 7.468 127.740 120.400 -0.213 0.000 2.950 7 K HA 0.362 4.645 4.320 -0.062 0.000 0.199 7 K C -3.336 173.145 176.600 -0.199 0.000 1.144 7 K CA -1.506 54.674 56.287 -0.178 0.000 0.983 7 K CB -0.222 32.269 32.500 -0.015 0.000 1.187 7 K HN 0.524 nan 8.250 nan 0.000 0.595 8 P HA 0.180 nan 4.420 nan 0.000 0.264 8 P C -0.305 177.111 177.300 0.193 0.000 1.183 8 P CA 0.086 63.103 63.100 -0.138 0.000 0.763 8 P CB 1.169 32.747 31.700 -0.204 0.000 0.807 9 V N 3.834 123.827 119.914 0.132 0.000 2.735 9 V HA 0.208 4.291 4.120 -0.062 0.000 0.310 9 V C 0.241 176.171 176.094 -0.273 0.000 1.061 9 V CA -0.698 61.587 62.300 -0.025 0.000 0.913 9 V CB 2.292 34.115 31.823 -0.000 0.000 1.005 9 V HN 0.791 nan 8.190 nan 0.000 0.428 10 c N 4.377 122.482 118.600 -0.825 0.000 2.394 10 c HA 0.748 5.281 4.570 -0.062 0.000 0.362 10 c C 1.061 174.961 174.090 -0.316 0.000 1.268 10 c CA -0.185 55.669 56.329 -0.791 0.000 1.828 10 c CB -0.862 40.820 42.510 -1.380 0.000 2.442 10 c HN 1.095 nan 8.230 nan 0.000 0.549 11 G N 4.071 112.842 108.800 -0.050 0.000 2.476 11 G HA2 0.474 4.397 3.960 -0.062 0.000 0.269 11 G HA3 0.474 4.397 3.960 -0.062 0.000 0.269 11 G C 0.852 175.742 174.900 -0.017 0.000 1.195 11 G CA 0.159 45.293 45.100 0.056 0.000 0.843 11 G HN 1.387 nan 8.290 nan 0.000 0.545 12 A N 1.299 124.104 122.820 -0.025 0.000 2.178 12 A HA -0.084 4.199 4.320 -0.062 0.000 0.218 12 A C 1.905 179.488 177.584 -0.002 0.000 1.157 12 A CA 1.489 53.509 52.037 -0.029 0.000 0.689 12 A CB -0.282 18.700 19.000 -0.031 0.000 0.787 12 A HN 0.700 nan 8.150 nan 0.000 0.465 13 N N -1.188 117.531 118.700 0.032 0.000 2.314 13 N HA 0.225 4.928 4.740 -0.062 0.000 0.200 13 N C 1.013 176.539 175.510 0.028 0.000 1.135 13 N CA 0.936 54.010 53.050 0.041 0.000 0.835 13 N CB -0.303 38.231 38.487 0.079 0.000 0.989 13 N HN 0.626 nan 8.380 nan 0.000 0.478 14 G N -0.310 108.495 108.800 0.008 0.000 2.234 14 G HA2 -0.301 3.622 3.960 -0.062 0.000 0.260 14 G HA3 -0.301 3.622 3.960 -0.062 0.000 0.260 14 G C -0.327 174.558 174.900 -0.025 0.000 0.987 14 G CA 0.254 45.350 45.100 -0.007 0.000 0.625 14 G HN 0.518 nan 8.290 nan 0.000 0.532 15 E N 0.011 120.188 120.200 -0.039 0.000 2.249 15 E HA 0.510 4.823 4.350 -0.062 0.000 0.280 15 E C -0.014 176.439 176.600 -0.245 0.000 1.016 15 E CA -0.714 55.586 56.400 -0.167 0.000 0.830 15 E CB 2.221 31.752 29.700 -0.281 0.000 1.081 15 E HN 0.096 nan 8.360 nan 0.000 0.395 16 V N 4.047 123.826 119.914 -0.225 0.000 2.461 16 V HA 0.130 4.213 4.120 -0.062 0.000 0.275 16 V C -0.719 175.216 176.094 -0.265 0.000 1.047 16 V CA -0.263 61.965 62.300 -0.120 0.000 0.955 16 V CB -0.170 31.710 31.823 0.095 0.000 0.988 16 V HN 0.542 nan 8.190 nan 0.000 0.471 17 Y N 2.122 122.439 120.300 0.028 0.000 2.387 17 Y HA 0.292 4.800 4.550 -0.069 0.000 0.330 17 Y C 1.273 177.225 175.900 0.087 0.000 1.133 17 Y CA -0.623 57.512 58.100 0.058 0.000 1.152 17 Y CB 1.143 39.646 38.460 0.071 0.000 1.215 17 Y HN 0.595 nan 8.280 nan 0.000 0.466 18 D N 0.984 121.523 120.400 0.233 0.000 2.149 18 D HA -0.181 4.422 4.640 -0.062 0.000 0.194 18 D C -0.040 176.387 176.300 0.212 0.000 1.001 18 D CA 2.070 56.221 54.000 0.252 0.000 0.849 18 D CB -0.030 40.854 40.800 0.139 0.000 0.939 18 D HN 0.726 nan 8.370 nan 0.000 0.449 19 N N -2.513 116.385 118.700 0.329 0.000 3.179 19 N HA 0.033 4.736 4.740 -0.062 0.000 0.250 19 N C 0.164 175.784 175.510 0.182 0.000 1.507 19 N CA -0.681 52.501 53.050 0.219 0.000 0.883 19 N CB 0.753 39.376 38.487 0.227 0.000 1.435 19 N HN -0.182 nan 8.380 nan 0.000 0.532 20 E N -0.603 119.647 120.200 0.084 0.000 2.118 20 E HA -0.236 4.077 4.350 -0.062 0.000 0.195 20 E C 1.140 177.730 176.600 -0.016 0.000 0.992 20 E CA 1.598 58.010 56.400 0.020 0.000 0.804 20 E CB -0.114 29.586 29.700 0.000 0.000 0.741 20 E HN 0.563 nan 8.360 nan 0.000 0.458 21 c N -0.260 118.323 118.600 -0.028 0.000 2.429 21 c HA -0.099 4.434 4.570 -0.062 0.000 0.277 21 c C 2.361 176.343 174.090 -0.180 0.000 1.262 21 c CA 0.636 56.880 56.329 -0.141 0.000 1.733 21 c CB -1.363 41.007 42.510 -0.233 0.000 2.010 21 c HN 0.548 nan 8.230 nan 0.000 0.483 22 F N 0.230 120.196 119.950 0.028 0.000 2.234 22 F HA -0.032 4.454 4.527 -0.069 0.000 0.299 22 F C 2.292 178.015 175.800 -0.128 0.000 1.087 22 F CA 1.094 59.117 58.000 0.039 0.000 1.340 22 F CB -0.389 38.706 39.000 0.157 0.000 1.031 22 F HN 0.200 nan 8.300 nan 0.000 0.500 23 L N 0.287 121.455 121.223 -0.090 0.000 2.017 23 L HA -0.250 4.053 4.340 -0.062 0.000 0.208 23 L C 1.972 178.626 176.870 -0.361 0.000 1.073 23 L CA 1.715 56.229 54.840 -0.543 0.000 0.745 23 L CB -0.622 41.252 42.059 -0.309 0.000 0.894 23 L HN 0.135 nan 8.230 nan 0.000 0.432 24 N N 0.511 119.098 118.700 -0.189 0.000 2.104 24 N HA -0.204 4.499 4.740 -0.062 0.000 0.190 24 N C 1.694 177.133 175.510 -0.118 0.000 1.024 24 N CA 1.146 54.112 53.050 -0.140 0.000 0.853 24 N CB -0.243 38.182 38.487 -0.104 0.000 1.008 24 N HN 0.345 nan 8.380 nan 0.000 0.424 25 K N 0.679 121.018 120.400 -0.102 0.000 2.152 25 K HA 0.003 4.286 4.320 -0.062 0.000 0.206 25 K C 1.739 178.316 176.600 -0.038 0.000 1.048 25 K CA 1.066 57.321 56.287 -0.053 0.000 0.933 25 K CB -0.098 32.395 32.500 -0.012 0.000 0.721 25 K HN 0.159 nan 8.250 nan 0.000 0.447 26 A N 0.212 122.980 122.820 -0.087 0.000 2.167 26 A HA 0.080 4.363 4.320 -0.062 0.000 0.214 26 A C 1.486 179.020 177.584 -0.085 0.000 1.151 26 A CA 1.200 53.189 52.037 -0.080 0.000 0.735 26 A CB -0.321 18.556 19.000 -0.205 0.000 0.802 26 A HN 0.439 nan 8.150 nan 0.000 0.467 27 G N -1.302 107.435 108.800 -0.105 0.000 2.148 27 G HA2 -0.194 3.729 3.960 -0.062 0.000 0.254 27 G HA3 -0.194 3.729 3.960 -0.062 0.000 0.254 27 G C 0.001 174.848 174.900 -0.089 0.000 0.981 27 G CA 0.306 45.360 45.100 -0.077 0.000 0.670 27 G HN 0.355 nan 8.290 nan 0.000 0.528 28 I N 0.870 121.352 120.570 -0.147 0.000 2.385 28 I HA 0.395 4.528 4.170 -0.062 0.000 0.294 28 I C 0.539 176.575 176.117 -0.135 0.000 0.988 28 I CA -1.103 60.116 61.300 -0.134 0.000 1.265 28 I CB 1.243 39.140 38.000 -0.172 0.000 1.388 28 I HN 0.035 nan 8.210 nan 0.000 0.480 29 E N 6.199 126.347 120.200 -0.087 0.000 2.343 29 E HA 0.299 4.612 4.350 -0.062 0.000 0.269 29 E C -2.241 174.307 176.600 -0.087 0.000 1.047 29 E CA -1.561 54.792 56.400 -0.079 0.000 0.874 29 E CB 0.729 30.396 29.700 -0.055 0.000 1.033 29 E HN 0.247 nan 8.360 nan 0.000 0.409 30 P HA -0.005 nan 4.420 nan 0.000 0.269 30 P C -0.772 176.464 177.300 -0.108 0.000 1.209 30 P CA 0.173 63.207 63.100 -0.110 0.000 0.776 30 P CB 0.571 32.214 31.700 -0.096 0.000 0.876 31 A N 2.806 125.537 122.820 -0.148 0.000 2.406 31 A HA 0.055 4.338 4.320 -0.062 0.000 0.243 31 A C 1.470 178.992 177.584 -0.103 0.000 1.082 31 A CA -0.031 51.930 52.037 -0.125 0.000 0.786 31 A CB 0.002 18.902 19.000 -0.167 0.000 1.029 31 A HN 0.535 nan 8.150 nan 0.000 0.495 32 E N 0.007 120.170 120.200 -0.062 0.000 2.153 32 E HA -0.062 4.251 4.350 -0.062 0.000 0.194 32 E C 0.799 177.382 176.600 -0.029 0.000 0.988 32 E CA 1.533 57.911 56.400 -0.037 0.000 0.811 32 E CB -0.131 29.558 29.700 -0.018 0.000 0.746 32 E HN 0.737 nan 8.360 nan 0.000 0.466 33 S N -2.406 113.273 115.700 -0.034 0.000 2.570 33 S HA 0.202 4.635 4.470 -0.062 0.000 0.270 33 S C -0.188 174.412 174.600 0.001 0.000 1.149 33 S CA -0.858 57.350 58.200 0.013 0.000 0.837 33 S CB 0.004 63.239 63.200 0.059 0.000 1.124 33 S HN 0.122 nan 8.310 nan 0.000 0.465 34 W N 1.084 122.391 121.300 0.011 0.000 2.387 34 W HA 0.019 4.682 4.660 0.005 0.000 0.272 34 W C 2.273 178.799 176.519 0.011 0.000 1.224 34 W CA 1.416 58.768 57.345 0.012 0.000 1.210 34 W CB -0.075 29.389 29.460 0.008 0.000 1.125 34 W HN 0.989 nan 8.180 nan 0.000 0.572 35 E N -0.235 120.091 120.200 0.209 0.000 2.171 35 E HA -0.213 4.100 4.350 -0.062 0.000 0.197 35 E C 1.866 178.522 176.600 0.093 0.000 0.997 35 E CA 2.139 58.619 56.400 0.133 0.000 0.810 35 E CB -0.584 29.168 29.700 0.085 0.000 0.738 35 E HN 0.057 nan 8.360 nan 0.000 0.467 36 T N -1.045 113.540 114.554 0.051 0.000 2.897 36 T HA -0.140 4.173 4.350 -0.062 0.000 0.271 36 T C 1.389 176.102 174.700 0.023 0.000 1.084 36 T CA 1.311 63.419 62.100 0.014 0.000 1.123 36 T CB -0.286 68.563 68.868 -0.032 0.000 0.865 36 T HN 0.260 nan 8.240 nan 0.000 0.496 37 c N 1.577 120.215 118.600 0.064 0.000 2.778 37 c HA 0.758 5.291 4.570 -0.062 0.000 0.294 37 c C 1.093 175.274 174.090 0.153 0.000 1.331 37 c CA -0.369 56.017 56.329 0.095 0.000 1.741 37 c CB -1.749 40.805 42.510 0.074 0.000 2.106 37 c HN 0.726 nan 8.230 nan 0.000 0.603 38 R N -0.670 119.909 120.500 0.131 0.000 3.726 38 R HA 0.509 4.812 4.340 -0.062 0.000 0.271 38 R C -0.061 176.290 176.300 0.086 0.000 0.953 38 R CA -0.040 56.120 56.100 0.101 0.000 0.869 38 R CB -1.166 29.198 30.300 0.106 0.000 1.348 38 R HN 0.613 nan 8.270 nan 0.000 0.546 39 G N 0.000 108.834 108.800 0.056 0.000 5.446 39 G HA2 0.000 3.923 3.960 -0.062 0.000 0.244 39 G HA3 0.000 3.923 3.960 -0.062 0.000 0.244 39 G CA 0.000 45.126 45.100 0.044 0.000 0.502 39 G HN 0.000 nan 8.290 nan 0.000 0.925