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 2j4u_1_S DATA FIRST_RESID 1001 DATA SEQUENCE ASKKSVRWcT TSPAESKKcA QWQRRMKKVR GPSVTcVKKT SRFEc 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.591 177.584 0.011 0.000 1.274 1001 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1001 A CB 0.000 19.006 19.000 0.010 0.000 0.831 1002 S N 1.300 117.005 115.700 0.007 0.000 3.286 1002 S HA -0.092 4.378 4.470 -0.000 0.000 0.145 1002 S C 0.071 174.674 174.600 0.005 0.000 0.367 1002 S CA 1.213 59.416 58.200 0.005 0.000 1.599 1002 S CB -1.188 62.014 63.200 0.003 0.000 0.797 1002 S HN 0.415 nan 8.310 nan 0.000 0.338 1003 K N 2.615 123.019 120.400 0.006 0.000 2.827 1003 K HA 0.144 4.464 4.320 -0.000 0.000 0.186 1003 K C -0.677 175.926 176.600 0.005 0.000 1.093 1003 K CA -0.509 55.781 56.287 0.005 0.000 0.993 1003 K CB 0.540 33.042 32.500 0.004 0.000 1.199 1003 K HN 0.485 nan 8.250 nan 0.000 0.598 1004 K N 1.168 121.571 120.400 0.005 0.000 5.269 1004 K HA -0.282 4.038 4.320 -0.000 0.000 0.389 1004 K C 0.001 176.607 176.600 0.009 0.000 0.851 1004 K CA 1.137 57.427 56.287 0.006 0.000 1.052 1004 K CB -1.185 31.317 32.500 0.004 0.000 1.961 1004 K HN 0.936 nan 8.250 nan 0.000 0.344 1005 S N -1.448 114.260 115.700 0.013 0.000 3.809 1005 S HA 0.253 4.723 4.470 -0.000 0.000 0.271 1005 S C -1.053 173.563 174.600 0.027 0.000 1.188 1005 S CA -0.567 57.647 58.200 0.022 0.000 1.861 1005 S CB 0.684 63.899 63.200 0.025 0.000 1.411 1005 S HN 0.514 nan 8.310 nan 0.000 0.257 1006 V N 1.552 121.493 119.914 0.045 0.000 3.048 1006 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 1006 V C -0.410 175.730 176.094 0.076 0.000 1.214 1006 V CA -0.726 61.600 62.300 0.043 0.000 0.984 1006 V CB 2.015 33.854 31.823 0.027 0.000 1.054 1006 V HN 0.961 nan 8.190 nan 0.000 0.430 1007 R N 1.881 122.396 120.500 0.025 0.000 2.873 1007 R HA 0.033 4.373 4.340 -0.000 0.000 0.267 1007 R C -0.392 175.993 176.300 0.141 0.000 1.009 1007 R CA 0.489 56.611 56.100 0.035 0.000 1.152 1007 R CB 0.258 30.519 30.300 -0.064 0.000 1.047 1007 R HN 0.712 nan 8.270 nan 0.000 0.470 1008 W N 3.041 124.383 121.300 0.070 0.000 2.317 1008 W HA 0.172 4.832 4.660 -0.000 0.000 0.290 1008 W C -0.296 176.251 176.519 0.046 0.000 0.937 1008 W CA -1.266 56.121 57.345 0.071 0.000 1.790 1008 W CB 1.265 30.793 29.460 0.112 0.000 1.847 1008 W HN 0.514 nan 8.180 nan 0.000 0.411 1009 c N 3.601 122.103 118.600 -0.164 0.000 2.461 1009 c HA -0.136 4.434 4.570 -0.000 0.000 0.354 1009 c C 2.071 176.173 174.090 0.020 0.000 1.564 1009 c CA 1.596 57.883 56.329 -0.070 0.000 1.365 1009 c CB -2.388 40.031 42.510 -0.151 0.000 1.434 1009 c HN 0.637 nan 8.230 nan 0.000 0.627 1010 T N 0.196 114.811 114.554 0.101 0.000 3.351 1010 T HA 0.092 4.441 4.350 -0.000 0.000 0.452 1010 T C 0.427 175.172 174.700 0.076 0.000 1.059 1010 T CA 1.100 63.271 62.100 0.118 0.000 1.168 1010 T CB 0.151 69.105 68.868 0.142 0.000 1.248 1010 T HN 0.700 nan 8.240 nan 0.000 0.497 1011 T N -3.082 111.515 114.554 0.072 0.000 2.865 1011 T HA 0.616 4.966 4.350 -0.000 0.000 0.294 1011 T C 1.010 175.738 174.700 0.047 0.000 1.119 1011 T CA -0.224 61.909 62.100 0.055 0.000 1.007 1011 T CB 1.515 70.414 68.868 0.052 0.000 1.225 1011 T HN 0.945 nan 8.240 nan 0.000 0.515 1012 S N 1.183 116.906 115.700 0.039 0.000 2.317 1012 S HA 0.232 4.702 4.470 -0.000 0.000 0.182 1012 S C -1.692 172.925 174.600 0.029 0.000 1.327 1012 S CA -0.072 58.147 58.200 0.032 0.000 2.118 1012 S CB -2.323 60.893 63.200 0.027 0.000 0.645 1012 S HN 0.751 nan 8.310 nan 0.000 0.358 1013 P HA -0.045 nan 4.420 nan 0.000 0.278 1013 P C 0.871 178.183 177.300 0.021 0.000 1.259 1013 P CA 1.026 64.138 63.100 0.021 0.000 0.843 1013 P CB -0.030 31.681 31.700 0.018 0.000 0.821 1014 A N 1.775 124.605 122.820 0.017 0.000 2.131 1014 A HA -0.330 3.990 4.320 -0.000 0.000 0.224 1014 A C 2.004 179.598 177.584 0.017 0.000 1.172 1014 A CA 2.198 54.245 52.037 0.016 0.000 0.672 1014 A CB -1.142 17.865 19.000 0.012 0.000 0.815 1014 A HN 0.735 nan 8.150 nan 0.000 0.477 1015 E N 0.489 120.700 120.200 0.018 0.000 2.332 1015 E HA -0.257 4.093 4.350 -0.000 0.000 0.223 1015 E C 0.824 177.437 176.600 0.022 0.000 1.095 1015 E CA 1.958 58.370 56.400 0.020 0.000 0.897 1015 E CB -0.589 29.127 29.700 0.026 0.000 0.763 1015 E HN 0.444 nan 8.360 nan 0.000 0.464 1016 S N -0.080 115.638 115.700 0.030 0.000 2.143 1016 S HA 0.297 4.767 4.470 -0.000 0.000 0.188 1016 S C -0.652 173.966 174.600 0.030 0.000 1.431 1016 S CA -0.640 57.580 58.200 0.034 0.000 1.253 1016 S CB -0.047 63.183 63.200 0.050 0.000 1.137 1016 S HN 0.177 nan 8.310 nan 0.000 0.457 1017 K N 1.853 122.267 120.400 0.022 0.000 3.045 1017 K HA 0.397 4.717 4.320 -0.000 0.000 0.214 1017 K C 0.259 176.870 176.600 0.018 0.000 1.213 1017 K CA -0.337 55.962 56.287 0.019 0.000 1.111 1017 K CB 0.698 33.207 32.500 0.015 0.000 1.454 1017 K HN 0.187 nan 8.250 nan 0.000 0.498 1018 K N -0.954 119.460 120.400 0.024 0.000 2.159 1018 K HA -0.073 4.247 4.320 -0.000 0.000 0.154 1018 K C 0.632 177.255 176.600 0.038 0.000 2.479 1018 K CA 0.335 56.636 56.287 0.023 0.000 1.260 1018 K CB -1.003 31.504 32.500 0.012 0.000 2.751 1018 K HN 0.307 nan 8.250 nan 0.000 0.414 1019 c N 3.134 121.761 118.600 0.045 0.000 2.413 1019 c HA 0.256 4.826 4.570 -0.000 0.000 0.331 1019 c C 1.565 175.706 174.090 0.085 0.000 1.566 1019 c CA 0.667 57.039 56.329 0.072 0.000 1.512 1019 c CB -2.352 40.210 42.510 0.088 0.000 1.419 1019 c HN 0.401 nan 8.230 nan 0.000 0.631 1020 A N 1.469 124.332 122.820 0.073 0.000 2.618 1020 A HA 0.020 4.340 4.320 -0.000 0.000 0.199 1020 A C 2.139 179.762 177.584 0.065 0.000 1.666 1020 A CA 1.081 53.153 52.037 0.059 0.000 0.621 1020 A CB -0.815 18.210 19.000 0.041 0.000 1.172 1020 A HN 0.737 nan 8.150 nan 0.000 0.489 1021 Q N -0.380 119.457 119.800 0.062 0.000 2.362 1021 Q HA -0.246 4.094 4.340 -0.000 0.000 0.216 1021 Q C 0.895 176.919 176.000 0.040 0.000 1.002 1021 Q CA 1.744 57.578 55.803 0.052 0.000 0.937 1021 Q CB -0.992 27.795 28.738 0.082 0.000 0.937 1021 Q HN 0.799 nan 8.270 nan 0.000 0.424 1022 W N 2.275 123.545 121.300 -0.051 0.000 1.830 1022 W HA 0.037 4.697 4.660 -0.000 0.000 0.461 1022 W C 0.684 177.199 176.519 -0.007 0.000 0.613 1022 W CA 0.860 58.169 57.345 -0.061 0.000 2.422 1022 W CB 0.104 29.474 29.460 -0.149 0.000 1.059 1022 W HN 0.630 nan 8.180 nan 0.000 0.479 1023 Q N -0.943 118.797 119.800 -0.100 0.000 1.917 1023 Q HA 0.086 4.426 4.340 -0.000 0.000 0.149 1023 Q C 0.128 176.053 176.000 -0.124 0.000 0.614 1023 Q CA -0.212 55.540 55.803 -0.085 0.000 0.896 1023 Q CB 0.505 29.242 28.738 -0.002 0.000 1.060 1023 Q HN -0.175 nan 8.270 nan 0.000 0.273 1024 R N 1.432 121.877 120.500 -0.091 0.000 2.368 1024 R HA 0.551 4.891 4.340 -0.000 0.000 0.302 1024 R C 0.001 176.232 176.300 -0.114 0.000 1.002 1024 R CA 0.186 56.232 56.100 -0.090 0.000 0.929 1024 R CB 1.452 31.724 30.300 -0.046 0.000 1.073 1024 R HN 0.647 nan 8.270 nan 0.000 0.464 1025 R N 0.139 120.565 120.500 -0.123 0.000 3.471 1025 R HA -0.244 4.096 4.340 -0.000 0.000 0.317 1025 R C 1.434 177.566 176.300 -0.281 0.000 0.656 1025 R CA 1.506 57.524 56.100 -0.137 0.000 1.624 1025 R CB -0.939 29.319 30.300 -0.072 0.000 1.657 1025 R HN 0.577 nan 8.270 nan 0.000 0.468 1026 M N 1.726 121.066 119.600 -0.433 0.000 2.084 1026 M HA -0.031 4.449 4.480 -0.000 0.000 0.259 1026 M C 0.595 176.683 176.300 -0.353 0.000 1.072 1026 M CA 1.905 56.812 55.300 -0.656 0.000 1.107 1026 M CB -0.809 31.355 32.600 -0.727 0.000 1.299 1026 M HN 0.142 nan 8.290 nan 0.000 0.413 1027 K N 1.009 121.270 120.400 -0.232 0.000 2.270 1027 K HA 0.104 4.424 4.320 -0.000 0.000 0.276 1027 K C -0.246 176.284 176.600 -0.118 0.000 1.023 1027 K CA 0.117 56.319 56.287 -0.142 0.000 0.955 1027 K CB 0.656 33.096 32.500 -0.100 0.000 0.975 1027 K HN 0.235 nan 8.250 nan 0.000 0.471 1028 K N 1.344 121.691 120.400 -0.088 0.000 1.869 1028 K HA -0.039 4.281 4.320 -0.000 0.000 0.119 1028 K C -0.466 176.101 176.600 -0.055 0.000 1.265 1028 K CA -0.169 56.078 56.287 -0.066 0.000 0.342 1028 K CB -1.012 31.446 32.500 -0.069 0.000 3.138 1028 K HN 0.350 nan 8.250 nan 0.000 0.648 1029 V N 0.915 120.800 119.914 -0.049 0.000 3.994 1029 V HA -0.049 4.071 4.120 -0.000 0.000 0.269 1029 V C 2.090 178.144 176.094 -0.068 0.000 0.932 1029 V CA 0.441 62.711 62.300 -0.049 0.000 0.938 1029 V CB 0.170 31.973 31.823 -0.034 0.000 1.214 1029 V HN 0.443 nan 8.190 nan 0.000 0.423 1030 R N 1.153 121.617 120.500 -0.059 0.000 2.103 1030 R HA 0.028 4.367 4.340 -0.000 0.000 0.242 1030 R C 1.207 177.446 176.300 -0.102 0.000 1.142 1030 R CA 1.008 57.066 56.100 -0.070 0.000 0.960 1030 R CB -1.021 29.251 30.300 -0.047 0.000 0.858 1030 R HN 1.073 nan 8.270 nan 0.000 0.439 1031 G N 1.499 110.242 108.800 -0.095 0.000 2.939 1031 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.278 1031 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.278 1031 G C -2.284 172.570 174.900 -0.077 0.000 1.487 1031 G CA -0.640 44.395 45.100 -0.108 0.000 0.935 1031 G HN 0.170 nan 8.290 nan 0.000 0.553 1032 P HA 0.202 nan 4.420 nan 0.000 0.245 1032 P C 0.303 177.611 177.300 0.012 0.000 1.347 1032 P CA 0.326 63.440 63.100 0.023 0.000 1.314 1032 P CB -0.291 31.464 31.700 0.092 0.000 1.679 1033 S N 1.875 117.571 115.700 -0.008 0.000 2.811 1033 S HA 0.039 4.509 4.470 -0.000 0.000 0.325 1033 S C 0.540 175.156 174.600 0.027 0.000 1.224 1033 S CA -0.175 58.010 58.200 -0.025 0.000 1.125 1033 S CB -0.051 63.137 63.200 -0.020 0.000 0.867 1033 S HN 0.321 nan 8.310 nan 0.000 0.512 1034 V N 5.240 125.150 119.914 -0.007 0.000 2.435 1034 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 1034 V C 0.988 177.129 176.094 0.079 0.000 1.030 1034 V CA -0.076 62.288 62.300 0.107 0.000 0.881 1034 V CB 1.456 33.380 31.823 0.169 0.000 0.983 1034 V HN 1.061 nan 8.190 nan 0.000 0.445 1035 T N 3.319 117.947 114.554 0.123 0.000 3.259 1035 T HA 0.167 4.517 4.350 -0.000 0.000 0.190 1035 T C 1.073 175.860 174.700 0.145 0.000 0.797 1035 T CA 1.101 63.258 62.100 0.095 0.000 2.302 1035 T CB 0.243 69.153 68.868 0.070 0.000 1.952 1035 T HN 1.088 nan 8.240 nan 0.000 0.414 1036 c N -1.259 117.442 118.600 0.168 0.000 3.449 1036 c HA 0.264 4.834 4.570 -0.000 0.000 0.150 1036 c C -0.859 173.311 174.090 0.134 0.000 2.705 1036 c CA 0.541 56.999 56.329 0.215 0.000 0.925 1036 c CB -0.499 42.118 42.510 0.178 0.000 1.616 1036 c HN 1.279 nan 8.230 nan 0.000 0.634 1037 V N 2.912 122.881 119.914 0.092 0.000 6.753 1037 V HA -0.101 4.019 4.120 -0.000 0.000 0.356 1037 V C 0.718 176.850 176.094 0.063 0.000 0.419 1037 V CA 1.741 64.076 62.300 0.058 0.000 0.743 1037 V CB -2.741 29.102 31.823 0.034 0.000 0.383 1037 V HN 1.132 nan 8.190 nan 0.000 0.999 1038 K N 1.496 121.941 120.400 0.074 0.000 2.581 1038 K HA 0.064 4.384 4.320 -0.000 0.000 0.269 1038 K C 0.246 176.879 176.600 0.055 0.000 0.764 1038 K CA 1.290 57.620 56.287 0.072 0.000 0.830 1038 K CB 0.073 32.612 32.500 0.066 0.000 0.492 1038 K HN 0.567 nan 8.250 nan 0.000 0.978 1039 K N -0.827 119.603 120.400 0.049 0.000 1.409 1039 K HA -0.080 4.240 4.320 -0.000 0.000 1.055 1039 K C 0.145 176.771 176.600 0.043 0.000 0.641 1039 K CA 0.552 56.864 56.287 0.041 0.000 0.815 1039 K CB -1.481 31.041 32.500 0.037 0.000 3.504 1039 K HN 0.986 nan 8.250 nan 0.000 0.106 1040 T N -1.744 112.833 114.554 0.039 0.000 8.852 1040 T HA -0.419 3.931 4.350 -0.000 0.000 0.394 1040 T C 0.631 175.357 174.700 0.044 0.000 1.379 1040 T CA 2.124 64.246 62.100 0.037 0.000 2.438 1040 T CB -0.614 68.273 68.868 0.031 0.000 2.949 1040 T HN 1.347 nan 8.240 nan 0.000 1.255 1041 S N -0.574 115.157 115.700 0.052 0.000 2.656 1041 S HA 0.512 4.982 4.470 -0.000 0.000 0.265 1041 S C 0.713 175.349 174.600 0.061 0.000 1.132 1041 S CA -0.017 58.219 58.200 0.061 0.000 0.819 1041 S CB 0.958 64.202 63.200 0.074 0.000 1.119 1041 S HN 0.634 nan 8.310 nan 0.000 0.476 1042 R N 0.579 121.112 120.500 0.056 0.000 2.100 1042 R HA 0.140 4.480 4.340 -0.000 0.000 0.220 1042 R C 1.491 177.807 176.300 0.026 0.000 1.091 1042 R CA 0.875 56.987 56.100 0.020 0.000 0.986 1042 R CB -1.118 29.174 30.300 -0.013 0.000 0.888 1042 R HN 0.566 nan 8.270 nan 0.000 0.444 1043 F N 3.174 123.120 119.950 -0.008 0.000 2.615 1043 F HA -0.138 4.389 4.527 -0.000 0.000 0.291 1043 F C 1.254 177.044 175.800 -0.017 0.000 1.292 1043 F CA 0.159 58.151 58.000 -0.012 0.000 1.486 1043 F CB 0.064 39.060 39.000 -0.008 0.000 1.121 1043 F HN 0.130 nan 8.300 nan 0.000 0.618 1044 E N 0.009 120.280 120.200 0.119 0.000 3.541 1044 E HA -0.100 4.250 4.350 -0.000 0.000 0.521 1044 E C 1.434 178.060 176.600 0.043 0.000 0.390 1044 E CA 0.562 57.003 56.400 0.069 0.000 3.173 1044 E CB -0.919 28.795 29.700 0.023 0.000 2.100 1044 E HN 0.333 nan 8.360 nan 0.000 0.407 1045 c N 0.000 118.595 118.600 -0.009 0.000 2.653 1045 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1045 c CA 0.000 56.317 56.329 -0.021 0.000 1.963 1045 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 1045 c HN 0.000 nan 8.230 nan 0.000 0.568