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 1sqp_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AGLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.059 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 L N -0.508 120.738 121.223 0.038 0.000 2.609 2 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 2 L C 1.510 178.423 176.870 0.072 0.000 1.087 2 L CA 0.939 55.804 54.840 0.042 0.000 0.874 2 L CB 0.345 42.387 42.059 -0.028 0.000 1.114 2 L HN 0.198 nan 8.230 nan 0.000 0.488 3 T N -0.192 114.390 114.554 0.048 0.000 2.881 3 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 3 T C 1.818 176.532 174.700 0.023 0.000 1.068 3 T CA 1.574 63.694 62.100 0.033 0.000 1.131 3 T CB -0.331 68.551 68.868 0.023 0.000 0.871 3 T HN 0.460 nan 8.240 nan 0.000 0.479 4 R N 0.437 120.952 120.500 0.025 0.000 2.189 4 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 4 R C 1.421 177.560 176.300 -0.267 0.000 1.092 4 R CA 1.284 57.345 56.100 -0.064 0.000 0.989 4 R CB -0.738 29.521 30.300 -0.068 0.000 0.876 4 R HN 0.307 nan 8.270 nan 0.000 0.457 5 F N 0.704 120.454 119.950 -0.334 0.000 2.797 5 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 5 F C 0.659 176.096 175.800 -0.605 0.000 1.130 5 F CA -0.015 57.551 58.000 -0.723 0.000 1.387 5 F CB 0.526 39.232 39.000 -0.489 0.000 1.107 5 F HN -0.043 nan 8.300 nan 0.000 0.577 6 L N 0.709 121.879 121.223 -0.090 0.000 2.280 6 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 6 L C 0.054 177.017 176.870 0.154 0.000 1.023 6 L CA -0.198 54.676 54.840 0.057 0.000 0.819 6 L CB 0.689 42.779 42.059 0.052 0.000 1.212 6 L HN 0.196 nan 8.230 nan 0.000 0.420 7 G N 4.018 112.983 108.800 0.274 0.000 2.368 7 G HA2 0.214 4.174 3.960 -0.000 0.000 0.293 7 G HA3 0.214 4.174 3.960 -0.000 0.000 0.293 7 G C -2.702 172.312 174.900 0.189 0.000 1.467 7 G CA -0.483 44.751 45.100 0.223 0.000 0.804 7 G HN 0.314 nan 8.290 nan 0.000 0.535 8 P HA -0.183 nan 4.420 nan 0.000 0.217 8 P C 1.587 178.888 177.300 0.001 0.000 1.151 8 P CA 0.915 64.041 63.100 0.044 0.000 0.849 8 P CB 0.263 31.974 31.700 0.018 0.000 0.787 9 R N -1.006 119.439 120.500 -0.091 0.000 2.081 9 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 9 R C 2.597 178.767 176.300 -0.218 0.000 1.131 9 R CA 1.497 57.460 56.100 -0.228 0.000 0.960 9 R CB -0.639 29.402 30.300 -0.432 0.000 0.856 9 R HN 0.225 nan 8.270 nan 0.000 0.436 10 Y N -0.359 119.974 120.300 0.055 0.000 2.352 10 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 10 Y C 2.420 178.375 175.900 0.092 0.000 1.136 10 Y CA 0.995 59.149 58.100 0.089 0.000 1.227 10 Y CB -0.303 38.222 38.460 0.109 0.000 0.991 10 Y HN 0.006 nan 8.280 nan 0.000 0.545 11 R N 0.434 121.047 120.500 0.189 0.000 2.081 11 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 11 R C 2.033 178.393 176.300 0.100 0.000 1.131 11 R CA 1.851 58.028 56.100 0.129 0.000 0.960 11 R CB -0.107 30.249 30.300 0.093 0.000 0.856 11 R HN 0.384 nan 8.270 nan 0.000 0.436 12 Q N -0.214 119.626 119.800 0.066 0.000 2.119 12 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 12 Q C 2.037 178.086 176.000 0.081 0.000 0.972 12 Q CA 1.185 57.017 55.803 0.047 0.000 0.847 12 Q CB -0.069 28.675 28.738 0.009 0.000 0.903 12 Q HN 0.243 nan 8.270 nan 0.000 0.433 13 L N 0.161 121.452 121.223 0.113 0.000 2.141 13 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 13 L C 2.091 179.137 176.870 0.294 0.000 1.094 13 L CA 1.417 56.382 54.840 0.209 0.000 0.763 13 L CB -0.368 41.817 42.059 0.210 0.000 0.908 13 L HN 0.206 nan 8.230 nan 0.000 0.437 14 A N -0.686 122.274 122.820 0.234 0.000 1.872 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 14 A C 2.381 180.080 177.584 0.192 0.000 1.187 14 A CA 1.278 53.449 52.037 0.222 0.000 0.614 14 A CB -0.452 18.653 19.000 0.174 0.000 0.826 14 A HN 0.356 nan 8.150 nan 0.000 0.442 15 R N -0.037 120.541 120.500 0.131 0.000 2.105 15 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 15 R C 1.913 178.246 176.300 0.055 0.000 1.135 15 R CA 1.543 57.693 56.100 0.083 0.000 0.967 15 R CB -0.535 29.797 30.300 0.054 0.000 0.861 15 R HN 0.660 nan 8.270 nan 0.000 0.442 16 N N -0.627 118.099 118.700 0.042 0.000 2.223 16 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 16 N C 1.002 176.387 175.510 -0.208 0.000 1.016 16 N CA 1.044 54.041 53.050 -0.089 0.000 0.863 16 N CB -0.042 38.384 38.487 -0.102 0.000 0.983 16 N HN 0.311 nan 8.380 nan 0.000 0.429 17 W N 0.097 121.433 121.300 0.060 0.000 3.278 17 W HA 0.210 4.870 4.660 -0.000 0.000 0.308 17 W C 1.744 178.311 176.519 0.080 0.000 1.253 17 W CA -0.387 57.004 57.345 0.076 0.000 1.759 17 W CB 0.183 29.694 29.460 0.086 0.000 1.093 17 W HN -0.194 nan 8.180 nan 0.000 0.648 18 V N 1.581 121.624 119.914 0.216 0.000 2.407 18 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 18 V C -0.432 175.733 176.094 0.117 0.000 1.041 18 V CA 1.583 63.983 62.300 0.167 0.000 1.040 18 V CB -1.251 30.650 31.823 0.130 0.000 0.671 18 V HN -0.108 nan 8.190 nan 0.000 0.455 19 P HA -0.156 nan 4.420 nan 0.000 0.216 19 P C 1.698 179.016 177.300 0.029 0.000 1.154 19 P CA 2.045 65.157 63.100 0.020 0.000 0.865 19 P CB -0.253 31.432 31.700 -0.025 0.000 0.789 20 T N -0.641 113.965 114.554 0.086 0.000 2.701 20 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 20 T C 1.992 176.859 174.700 0.278 0.000 1.040 20 T CA 1.510 63.707 62.100 0.161 0.000 1.147 20 T CB -1.176 67.917 68.868 0.376 0.000 0.865 20 T HN 0.054 nan 8.240 nan 0.000 0.426 21 A N 1.576 124.616 122.820 0.366 0.000 1.972 21 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 21 A C 2.599 180.320 177.584 0.229 0.000 1.169 21 A CA 1.739 53.981 52.037 0.342 0.000 0.635 21 A CB -1.386 17.770 19.000 0.260 0.000 0.810 21 A HN 0.536 nan 8.150 nan 0.000 0.446 22 G N -0.304 108.584 108.800 0.147 0.000 2.394 22 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 22 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 22 G C 1.503 176.435 174.900 0.054 0.000 1.165 22 G CA 0.895 46.050 45.100 0.090 0.000 0.784 22 G HN 0.427 nan 8.290 nan 0.000 0.535 23 L N -1.225 119.989 121.223 -0.015 0.000 2.201 23 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 23 L C 2.616 179.389 176.870 -0.162 0.000 1.105 23 L CA 0.551 55.310 54.840 -0.136 0.000 0.775 23 L CB -0.253 41.652 42.059 -0.257 0.000 0.913 23 L HN 0.339 nan 8.230 nan 0.000 0.440 24 W N -0.447 120.885 121.300 0.055 0.000 2.467 24 W HA -0.031 4.629 4.660 -0.000 0.000 0.275 24 W C 2.428 178.969 176.519 0.037 0.000 1.239 24 W CA 0.645 58.018 57.345 0.047 0.000 1.266 24 W CB -0.410 29.082 29.460 0.055 0.000 1.112 24 W HN 0.091 nan 8.180 nan 0.000 0.576 25 G N 0.188 109.124 108.800 0.227 0.000 2.402 25 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 25 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 25 G C 1.649 176.613 174.900 0.106 0.000 1.162 25 G CA 1.095 46.283 45.100 0.146 0.000 0.777 25 G HN 0.261 nan 8.290 nan 0.000 0.539 26 A N 0.223 123.087 122.820 0.074 0.000 1.933 26 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 26 A C 2.594 180.208 177.584 0.050 0.000 1.175 26 A CA 1.751 53.816 52.037 0.046 0.000 0.628 26 A CB -0.625 18.378 19.000 0.006 0.000 0.814 26 A HN 0.237 nan 8.150 nan 0.000 0.444 27 V N -0.143 119.807 119.914 0.060 0.000 2.295 27 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 27 V C 2.823 178.993 176.094 0.126 0.000 1.049 27 V CA 2.121 64.476 62.300 0.091 0.000 1.024 27 V CB -1.377 30.547 31.823 0.168 0.000 0.648 27 V HN 0.614 nan 8.190 nan 0.000 0.447 28 G N -0.865 108.022 108.800 0.145 0.000 2.422 28 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 28 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 28 G C 1.734 176.678 174.900 0.074 0.000 1.146 28 G CA 1.080 46.246 45.100 0.111 0.000 0.769 28 G HN 0.610 nan 8.290 nan 0.000 0.547 29 A N 0.264 123.128 122.820 0.074 0.000 1.841 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 29 A C 2.597 180.228 177.584 0.079 0.000 1.195 29 A CA 1.799 53.874 52.037 0.063 0.000 0.611 29 A CB -0.876 18.171 19.000 0.079 0.000 0.835 29 A HN 0.237 nan 8.150 nan 0.000 0.443 30 V N 0.280 120.250 119.914 0.093 0.000 2.282 30 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 30 V C 2.823 179.020 176.094 0.171 0.000 1.057 30 V CA 2.160 64.529 62.300 0.114 0.000 1.032 30 V CB -1.579 30.282 31.823 0.063 0.000 0.645 30 V HN 0.653 nan 8.190 nan 0.000 0.447 31 G N -0.312 108.581 108.800 0.156 0.000 2.446 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 31 G C 1.559 176.585 174.900 0.210 0.000 1.168 31 G CA 1.283 46.525 45.100 0.237 0.000 0.771 31 G HN 0.445 nan 8.290 nan 0.000 0.551 32 L N 0.689 121.951 121.223 0.064 0.000 2.072 32 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 32 L C 2.920 179.707 176.870 -0.138 0.000 1.079 32 L CA 1.280 56.072 54.840 -0.081 0.000 0.752 32 L CB -0.731 41.223 42.059 -0.176 0.000 0.906 32 L HN 0.081 nan 8.230 nan 0.000 0.436 33 V N -0.802 119.088 119.914 -0.039 0.000 2.255 33 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 33 V C 2.225 178.404 176.094 0.143 0.000 1.051 33 V CA 2.325 64.661 62.300 0.060 0.000 1.018 33 V CB -0.965 30.967 31.823 0.182 0.000 0.641 33 V HN 0.812 nan 8.190 nan 0.000 0.445 34 W N 0.973 122.286 121.300 0.021 0.000 2.358 34 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 34 W C 2.356 178.887 176.519 0.019 0.000 1.208 34 W CA 1.976 59.342 57.345 0.036 0.000 1.274 34 W CB -0.460 29.021 29.460 0.034 0.000 1.138 34 W HN 0.179 nan 8.180 nan 0.000 0.515 35 A N -0.171 122.473 122.820 -0.294 0.000 1.929 35 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 35 A C 1.956 179.324 177.584 -0.361 0.000 1.176 35 A CA 2.458 54.158 52.037 -0.562 0.000 0.628 35 A CB -1.446 17.364 19.000 -0.317 0.000 0.816 35 A HN 0.407 nan 8.150 nan 0.000 0.444 36 T N -4.049 110.365 114.554 -0.233 0.000 3.065 36 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 36 T C 0.095 174.771 174.700 -0.040 0.000 1.099 36 T CA 0.560 62.565 62.100 -0.158 0.000 1.063 36 T CB -0.152 68.581 68.868 -0.225 0.000 0.948 36 T HN 0.457 nan 8.240 nan 0.000 0.506 37 D N 0.344 120.728 120.400 -0.026 0.000 2.737 37 D HA -0.111 4.529 4.640 -0.000 0.000 0.243 37 D C -1.316 175.124 176.300 0.233 0.000 1.109 37 D CA 0.225 54.270 54.000 0.076 0.000 0.702 37 D CB -1.392 39.426 40.800 0.029 0.000 1.068 37 D HN 0.495 nan 8.370 nan 0.000 0.432 38 W N 3.147 124.465 121.300 0.030 0.000 1.539 38 W HA 0.047 4.707 4.660 -0.000 0.000 0.502 38 W C 2.030 178.581 176.519 0.052 0.000 0.689 38 W CA -0.394 56.973 57.345 0.037 0.000 2.088 38 W CB -0.372 29.115 29.460 0.045 0.000 1.686 38 W HN 0.223 nan 8.180 nan 0.000 0.211 39 R N 0.592 121.204 120.500 0.187 0.000 2.226 39 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 39 R C 1.537 177.857 176.300 0.034 0.000 1.161 39 R CA 1.440 57.603 56.100 0.105 0.000 0.997 39 R CB -1.218 29.122 30.300 0.067 0.000 0.870 39 R HN 0.491 nan 8.270 nan 0.000 0.465 40 L N 0.843 122.005 121.223 -0.101 0.000 2.012 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 40 L C 2.352 179.191 176.870 -0.052 0.000 1.073 40 L CA 1.649 56.373 54.840 -0.193 0.000 0.748 40 L CB -0.100 41.655 42.059 -0.507 0.000 0.891 40 L HN 0.090 nan 8.230 nan 0.000 0.431 41 I N -1.078 119.536 120.570 0.074 0.000 2.333 41 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 41 I C 2.123 178.371 176.117 0.218 0.000 1.106 41 I CA 1.045 62.457 61.300 0.186 0.000 1.411 41 I CB -0.284 37.908 38.000 0.321 0.000 1.082 41 I HN 0.115 nan 8.210 nan 0.000 0.420 42 L N 0.067 121.423 121.223 0.221 0.000 2.291 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 42 L C 1.785 178.775 176.870 0.200 0.000 1.120 42 L CA 0.920 55.887 54.840 0.212 0.000 0.799 42 L CB -0.571 41.614 42.059 0.210 0.000 0.925 42 L HN 0.207 nan 8.230 nan 0.000 0.446 43 D N -0.481 120.035 120.400 0.193 0.000 2.149 43 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 43 D C 1.638 178.132 176.300 0.324 0.000 0.990 43 D CA 1.141 55.268 54.000 0.212 0.000 0.839 43 D CB -0.044 40.858 40.800 0.171 0.000 0.948 43 D HN 0.351 nan 8.370 nan 0.000 0.460 44 W N 0.855 122.183 121.300 0.047 0.000 3.377 44 W HA 0.169 4.829 4.660 -0.000 0.000 0.277 44 W C -0.612 175.940 176.519 0.056 0.000 1.311 44 W CA -0.170 57.201 57.345 0.044 0.000 1.703 44 W CB 0.453 29.935 29.460 0.037 0.000 1.095 44 W HN -0.272 nan 8.180 nan 0.000 0.715 45 V N 2.483 122.485 119.914 0.146 0.000 2.364 45 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 45 V C -1.289 174.827 176.094 0.037 0.000 1.036 45 V CA -1.178 61.172 62.300 0.083 0.000 0.880 45 V CB 1.290 33.194 31.823 0.134 0.000 0.991 45 V HN -0.114 nan 8.190 nan 0.000 0.460 46 P HA -0.094 nan 4.420 nan 0.000 0.229 46 P C 0.382 177.727 177.300 0.075 0.000 1.150 46 P CA 1.250 64.343 63.100 -0.013 0.000 0.765 46 P CB 0.106 31.789 31.700 -0.028 0.000 0.783 47 Y N -1.659 118.632 120.300 -0.014 0.000 2.652 47 Y HA 0.300 4.850 4.550 -0.000 0.000 0.274 47 Y C 0.696 176.608 175.900 0.020 0.000 1.148 47 Y CA -0.271 57.824 58.100 -0.007 0.000 1.219 47 Y CB 0.424 38.877 38.460 -0.012 0.000 1.337 47 Y HN -0.366 nan 8.280 nan 0.000 0.490 48 I N 2.567 123.253 120.570 0.194 0.000 2.357 48 I HA 0.011 4.181 4.170 -0.000 0.000 0.300 48 I C -0.754 175.433 176.117 0.116 0.000 1.159 48 I CA 1.041 62.441 61.300 0.166 0.000 1.339 48 I CB -0.284 37.833 38.000 0.194 0.000 1.458 48 I HN 0.197 nan 8.210 nan 0.000 0.577 49 N N 3.594 122.341 118.700 0.078 0.000 2.672 49 N HA 0.241 4.981 4.740 -0.000 0.000 0.295 49 N C 1.251 176.909 175.510 0.246 0.000 1.924 49 N CA -0.100 53.015 53.050 0.108 0.000 0.851 49 N CB 1.284 39.791 38.487 0.033 0.000 1.281 49 N HN 0.552 nan 8.380 nan 0.000 0.494 50 G N -0.103 108.860 108.800 0.271 0.000 2.534 50 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.217 50 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.217 50 G C 1.175 176.213 174.900 0.229 0.000 1.128 50 G CA 0.412 45.747 45.100 0.391 0.000 0.784 50 G HN 0.235 nan 8.290 nan 0.000 0.542 51 K N 0.945 121.434 120.400 0.149 0.000 2.630 51 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 51 K C 0.013 176.633 176.600 0.033 0.000 1.024 51 K CA -0.631 55.674 56.287 0.030 0.000 1.157 51 K CB -0.461 32.070 32.500 0.052 0.000 0.899 51 K HN 0.456 nan 8.250 nan 0.000 0.501 52 F N 1.096 121.047 119.950 0.003 0.000 2.464 52 F HA 0.007 4.534 4.527 -0.000 0.000 0.322 52 F C 0.475 176.273 175.800 -0.003 0.000 1.244 52 F CA -0.465 57.530 58.000 -0.007 0.000 0.954 52 F CB -0.441 38.546 39.000 -0.022 0.000 1.202 52 F HN -0.235 nan 8.300 nan 0.000 0.616 53 K N 0.000 120.438 120.400 0.064 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.292 56.287 0.008 0.000 0.000 53 K CB 0.000 32.508 32.500 0.014 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000