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_X 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 52.042 52.037 0.008 0.000 0.836 1001 A CB 0.000 19.004 19.000 0.006 0.000 0.831 1002 S N 0.396 116.104 115.700 0.013 0.000 2.705 1002 S HA 0.902 5.372 4.470 -0.000 0.000 0.280 1002 S C -0.837 173.773 174.600 0.016 0.000 1.174 1002 S CA -0.961 57.249 58.200 0.017 0.000 0.823 1002 S CB 1.480 64.693 63.200 0.023 0.000 1.162 1002 S HN 1.234 nan 8.310 nan 0.000 0.487 1003 K N 0.145 120.555 120.400 0.017 0.000 2.208 1003 K HA 0.749 5.069 4.320 -0.000 0.000 0.247 1003 K C -0.621 175.991 176.600 0.020 0.000 0.953 1003 K CA -0.936 55.360 56.287 0.016 0.000 0.837 1003 K CB 0.262 32.770 32.500 0.012 0.000 1.131 1003 K HN 0.351 nan 8.250 nan 0.000 0.431 1004 K N 0.742 121.153 120.400 0.019 0.000 2.171 1004 K HA -0.047 4.273 4.320 -0.000 0.000 0.248 1004 K C -0.485 176.133 176.600 0.030 0.000 1.068 1004 K CA 1.502 57.803 56.287 0.023 0.000 0.777 1004 K CB -0.237 32.274 32.500 0.019 0.000 1.061 1004 K HN 1.054 nan 8.250 nan 0.000 0.535 1005 S N -2.074 113.646 115.700 0.033 0.000 3.341 1005 S HA -0.147 4.323 4.470 -0.000 0.000 0.414 1005 S C 0.134 174.770 174.600 0.060 0.000 0.869 1005 S CA 0.085 58.311 58.200 0.044 0.000 1.349 1005 S CB -2.005 61.221 63.200 0.043 0.000 0.938 1005 S HN 0.475 nan 8.310 nan 0.000 0.615 1006 V N 2.666 122.613 119.914 0.056 0.000 3.239 1006 V HA -0.012 4.108 4.120 -0.000 0.000 0.297 1006 V C 1.494 177.642 176.094 0.089 0.000 1.206 1006 V CA 0.922 63.257 62.300 0.059 0.000 1.325 1006 V CB 0.161 32.007 31.823 0.039 0.000 0.981 1006 V HN 0.933 nan 8.190 nan 0.000 0.513 1007 R N 5.218 125.766 120.500 0.079 0.000 2.402 1007 R HA -0.006 4.334 4.340 -0.000 0.000 0.331 1007 R C 0.311 176.697 176.300 0.143 0.000 1.040 1007 R CA -0.043 56.117 56.100 0.100 0.000 0.980 1007 R CB -0.012 30.321 30.300 0.055 0.000 0.967 1007 R HN 0.803 nan 8.270 nan 0.000 0.440 1008 W N 7.707 129.031 121.300 0.040 0.000 1.282 1008 W HA -0.019 4.641 4.660 0.000 0.000 0.527 1008 W C -0.294 176.249 176.519 0.040 0.000 0.616 1008 W CA -1.022 56.352 57.345 0.047 0.000 2.357 1008 W CB -0.630 28.875 29.460 0.075 0.000 1.453 1008 W HN 0.604 nan 8.180 nan 0.000 0.188 1009 c N 1.484 120.037 118.600 -0.078 0.000 3.057 1009 c HA -0.072 4.498 4.570 -0.000 0.000 0.386 1009 c C 1.380 175.398 174.090 -0.119 0.000 1.165 1009 c CA 1.311 57.575 56.329 -0.109 0.000 1.608 1009 c CB -0.337 42.082 42.510 -0.152 0.000 2.400 1009 c HN 0.696 nan 8.230 nan 0.000 0.625 1010 T N -1.878 112.636 114.554 -0.067 0.000 2.663 1010 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 1010 T C 0.066 174.752 174.700 -0.023 0.000 1.505 1010 T CA 0.385 62.459 62.100 -0.042 0.000 1.024 1010 T CB 0.399 69.292 68.868 0.041 0.000 1.865 1010 T HN 0.913 nan 8.240 nan 0.000 0.453 1011 T N -0.453 114.103 114.554 0.002 0.000 2.061 1011 T HA 0.714 5.064 4.350 -0.000 0.000 0.190 1011 T C 0.978 175.689 174.700 0.019 0.000 0.781 1011 T CA 0.742 62.847 62.100 0.009 0.000 1.192 1011 T CB 0.044 68.919 68.868 0.011 0.000 2.891 1011 T HN 0.967 nan 8.240 nan 0.000 0.450 1012 S N 0.855 116.568 115.700 0.022 0.000 4.413 1012 S HA 0.699 5.169 4.470 -0.000 0.000 0.213 1012 S C -2.231 172.384 174.600 0.026 0.000 1.104 1012 S CA -0.616 57.598 58.200 0.023 0.000 1.790 1012 S CB -1.177 62.035 63.200 0.020 0.000 0.973 1012 S HN 0.577 nan 8.310 nan 0.000 0.757 1013 P HA 0.300 nan 4.420 nan 0.000 0.277 1013 P C 1.217 178.534 177.300 0.029 0.000 1.269 1013 P CA 0.917 64.031 63.100 0.024 0.000 0.840 1013 P CB -0.594 31.117 31.700 0.019 0.000 1.156 1014 A N -1.398 121.439 122.820 0.027 0.000 1.468 1014 A HA -0.438 3.882 4.320 -0.000 0.000 0.366 1014 A C 2.075 179.684 177.584 0.043 0.000 4.910 1014 A CA 2.624 54.680 52.037 0.032 0.000 1.092 1014 A CB -2.266 16.751 19.000 0.029 0.000 1.433 1014 A HN 0.673 nan 8.150 nan 0.000 0.711 1015 E N -0.788 119.442 120.200 0.050 0.000 2.054 1015 E HA -0.269 4.081 4.350 -0.000 0.000 0.225 1015 E C 2.234 178.886 176.600 0.087 0.000 1.048 1015 E CA 2.064 58.507 56.400 0.071 0.000 0.899 1015 E CB -0.623 29.122 29.700 0.074 0.000 0.801 1015 E HN 0.723 nan 8.360 nan 0.000 0.495 1016 S N -0.170 115.580 115.700 0.083 0.000 2.522 1016 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 1016 S C 1.704 176.351 174.600 0.079 0.000 0.986 1016 S CA 0.781 59.038 58.200 0.096 0.000 0.929 1016 S CB -0.023 63.234 63.200 0.096 0.000 0.769 1016 S HN 0.192 nan 8.310 nan 0.000 0.529 1017 K N 1.248 121.685 120.400 0.061 0.000 1.988 1017 K HA -0.125 4.195 4.320 -0.000 0.000 0.221 1017 K C 1.459 178.087 176.600 0.048 0.000 1.053 1017 K CA 1.485 57.800 56.287 0.048 0.000 0.959 1017 K CB -0.128 32.395 32.500 0.038 0.000 0.728 1017 K HN 0.090 nan 8.250 nan 0.000 0.447 1018 K N 0.887 121.320 120.400 0.055 0.000 2.642 1018 K HA -0.149 4.171 4.320 -0.000 0.000 0.194 1018 K C 1.778 178.416 176.600 0.063 0.000 1.039 1018 K CA 0.401 56.722 56.287 0.056 0.000 0.947 1018 K CB -1.277 31.266 32.500 0.071 0.000 0.784 1018 K HN 0.350 nan 8.250 nan 0.000 0.491 1019 c N 0.979 119.623 118.600 0.073 0.000 2.409 1019 c HA -0.091 4.479 4.570 -0.000 0.000 0.284 1019 c C 2.515 176.620 174.090 0.025 0.000 1.354 1019 c CA 0.836 57.213 56.329 0.081 0.000 1.787 1019 c CB -1.010 41.565 42.510 0.109 0.000 1.900 1019 c HN 0.592 nan 8.230 nan 0.000 0.520 1020 A N 0.435 123.260 122.820 0.008 0.000 2.214 1020 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 1020 A C 2.070 179.606 177.584 -0.079 0.000 1.167 1020 A CA 2.235 54.255 52.037 -0.028 0.000 0.670 1020 A CB -0.315 18.675 19.000 -0.017 0.000 0.797 1020 A HN 0.880 nan 8.150 nan 0.000 0.477 1021 Q N -1.279 118.474 119.800 -0.077 0.000 1.900 1021 Q HA -0.021 4.319 4.340 -0.000 0.000 0.322 1021 Q C 1.026 176.850 176.000 -0.294 0.000 0.959 1021 Q CA 0.134 55.818 55.803 -0.199 0.000 0.866 1021 Q CB -0.858 27.820 28.738 -0.100 0.000 1.196 1021 Q HN 0.746 nan 8.270 nan 0.000 0.458 1022 W N 3.176 124.381 121.300 -0.158 0.000 2.785 1022 W HA 0.012 4.672 4.660 -0.000 0.000 0.396 1022 W C 0.903 177.273 176.519 -0.247 0.000 0.946 1022 W CA 0.986 58.155 57.345 -0.295 0.000 2.096 1022 W CB -0.086 29.061 29.460 -0.523 0.000 0.812 1022 W HN 0.665 nan 8.180 nan 0.000 0.674 1023 Q N -1.588 118.165 119.800 -0.078 0.000 2.313 1023 Q HA 0.192 4.532 4.340 -0.000 0.000 0.263 1023 Q C 1.651 177.574 176.000 -0.128 0.000 0.820 1023 Q CA -0.132 55.641 55.803 -0.050 0.000 0.974 1023 Q CB 0.290 29.038 28.738 0.017 0.000 1.156 1023 Q HN 0.062 nan 8.270 nan 0.000 0.517 1024 R N -0.340 120.044 120.500 -0.194 0.000 2.541 1024 R HA 0.360 4.700 4.340 -0.000 0.000 0.332 1024 R C 1.464 177.587 176.300 -0.296 0.000 0.951 1024 R CA -0.152 55.830 56.100 -0.197 0.000 1.136 1024 R CB 0.802 31.034 30.300 -0.114 0.000 1.449 1024 R HN 0.043 nan 8.270 nan 0.000 0.531 1025 R N 0.506 120.702 120.500 -0.505 0.000 2.240 1025 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 1025 R C 1.964 177.856 176.300 -0.681 0.000 1.011 1025 R CA 0.287 55.985 56.100 -0.670 0.000 1.007 1025 R CB 0.073 29.752 30.300 -1.034 0.000 0.911 1025 R HN 0.108 nan 8.270 nan 0.000 0.468 1026 M N 1.449 120.658 119.600 -0.652 0.000 2.151 1026 M HA -0.190 4.290 4.480 -0.000 0.000 0.256 1026 M C 0.924 177.084 176.300 -0.233 0.000 1.072 1026 M CA 1.783 56.855 55.300 -0.380 0.000 1.090 1026 M CB -0.445 32.018 32.600 -0.229 0.000 1.294 1026 M HN -0.210 nan 8.290 nan 0.000 0.415 1027 K N 1.336 121.620 120.400 -0.192 0.000 2.227 1027 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 1027 K C -0.208 176.294 176.600 -0.164 0.000 1.041 1027 K CA 0.194 56.396 56.287 -0.143 0.000 0.905 1027 K CB 0.663 33.107 32.500 -0.092 0.000 1.068 1027 K HN 0.273 nan 8.250 nan 0.000 0.470 1028 K N 1.853 122.170 120.400 -0.140 0.000 1.603 1028 K HA -0.003 4.317 4.320 -0.000 0.000 0.100 1028 K C 0.045 176.585 176.600 -0.101 0.000 2.121 1028 K CA 0.043 56.254 56.287 -0.127 0.000 0.922 1028 K CB -0.802 31.601 32.500 -0.162 0.000 2.417 1028 K HN 0.396 nan 8.250 nan 0.000 0.361 1029 V N 3.087 122.951 119.914 -0.083 0.000 3.672 1029 V HA -0.074 4.046 4.120 -0.000 0.000 0.301 1029 V C 1.878 177.916 176.094 -0.093 0.000 1.123 1029 V CA 0.505 62.761 62.300 -0.073 0.000 1.210 1029 V CB 0.284 32.078 31.823 -0.048 0.000 1.089 1029 V HN 0.320 nan 8.190 nan 0.000 0.491 1030 R N 1.505 121.963 120.500 -0.069 0.000 2.346 1030 R HA 0.107 4.447 4.340 -0.000 0.000 0.225 1030 R C 0.618 176.885 176.300 -0.055 0.000 0.987 1030 R CA 0.536 56.594 56.100 -0.070 0.000 1.106 1030 R CB -1.384 28.888 30.300 -0.047 0.000 1.090 1030 R HN 0.782 nan 8.270 nan 0.000 0.502 1031 G N 3.009 111.780 108.800 -0.048 0.000 2.669 1031 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.227 1031 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.227 1031 G C -1.650 173.270 174.900 0.033 0.000 1.210 1031 G CA -0.602 44.499 45.100 0.002 0.000 0.855 1031 G HN 0.253 nan 8.290 nan 0.000 0.551 1032 P HA -0.179 nan 4.420 nan 0.000 0.021 1032 P C 0.598 177.937 177.300 0.066 0.000 0.493 1032 P CA 0.942 64.084 63.100 0.070 0.000 1.034 1032 P CB -0.572 31.184 31.700 0.093 0.000 1.880 1033 S N 1.004 116.729 115.700 0.041 0.000 3.571 1033 S HA 0.031 4.501 4.470 -0.000 0.000 0.202 1033 S C 0.525 175.145 174.600 0.034 0.000 1.004 1033 S CA -0.129 58.083 58.200 0.021 0.000 1.098 1033 S CB -0.745 62.461 63.200 0.010 0.000 1.389 1033 S HN 0.191 nan 8.310 nan 0.000 0.452 1034 V N 2.904 122.851 119.914 0.055 0.000 2.417 1034 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 1034 V C 0.958 177.104 176.094 0.087 0.000 1.024 1034 V CA -0.193 62.164 62.300 0.095 0.000 0.861 1034 V CB 1.757 33.679 31.823 0.165 0.000 0.985 1034 V HN 0.786 nan 8.190 nan 0.000 0.436 1035 T N 3.692 118.299 114.554 0.089 0.000 4.953 1035 T HA 0.320 4.670 4.350 -0.000 0.000 0.320 1035 T C 0.855 175.652 174.700 0.162 0.000 1.042 1035 T CA 0.612 62.761 62.100 0.083 0.000 1.089 1035 T CB 0.660 69.555 68.868 0.044 0.000 1.879 1035 T HN 1.001 nan 8.240 nan 0.000 0.417 1036 c N -1.559 117.127 118.600 0.143 0.000 4.124 1036 c HA 0.816 5.386 4.570 -0.000 0.000 0.181 1036 c C 0.238 174.393 174.090 0.108 0.000 4.040 1036 c CA -0.053 56.383 56.329 0.178 0.000 1.505 1036 c CB 0.548 43.197 42.510 0.231 0.000 4.112 1036 c HN 1.396 nan 8.230 nan 0.000 0.460 1037 V N 2.374 122.344 119.914 0.093 0.000 3.417 1037 V HA -0.002 4.118 4.120 -0.000 0.000 0.490 1037 V C 0.956 177.079 176.094 0.049 0.000 0.682 1037 V CA 0.796 63.133 62.300 0.061 0.000 2.037 1037 V CB -0.377 31.472 31.823 0.044 0.000 2.479 1037 V HN 1.253 nan 8.190 nan 0.000 0.504 1038 K N 4.549 124.971 120.400 0.036 0.000 1.986 1038 K HA 0.084 4.404 4.320 -0.000 0.000 0.215 1038 K C 0.539 177.143 176.600 0.007 0.000 1.033 1038 K CA 1.180 57.480 56.287 0.022 0.000 0.962 1038 K CB -0.165 32.350 32.500 0.024 0.000 0.755 1038 K HN 0.856 nan 8.250 nan 0.000 0.444 1039 K N -0.135 120.269 120.400 0.006 0.000 7.330 1039 K HA -0.124 4.196 4.320 -0.000 0.000 0.618 1039 K C -0.384 176.218 176.600 0.003 0.000 2.584 1039 K CA 0.738 57.025 56.287 -0.001 0.000 1.988 1039 K CB -0.772 31.721 32.500 -0.011 0.000 2.207 1039 K HN 0.497 nan 8.250 nan 0.000 0.233 1040 T N 2.321 116.879 114.554 0.006 0.000 3.591 1040 T HA 0.406 4.756 4.350 -0.000 0.000 0.232 1040 T C -0.805 173.907 174.700 0.020 0.000 1.116 1040 T CA 0.510 62.617 62.100 0.013 0.000 1.063 1040 T CB -0.376 68.501 68.868 0.015 0.000 1.227 1040 T HN 0.476 nan 8.240 nan 0.000 0.685 1041 S N 0.136 115.846 115.700 0.016 0.000 2.690 1041 S HA 0.271 4.741 4.470 -0.000 0.000 0.264 1041 S C 0.135 174.740 174.600 0.007 0.000 1.040 1041 S CA -0.856 57.361 58.200 0.027 0.000 0.869 1041 S CB 0.926 64.168 63.200 0.070 0.000 1.132 1041 S HN 0.306 nan 8.310 nan 0.000 0.474 1042 R N 0.244 120.756 120.500 0.020 0.000 2.279 1042 R HA 0.246 4.586 4.340 -0.000 0.000 0.195 1042 R C 1.206 177.539 176.300 0.055 0.000 0.905 1042 R CA 0.608 56.709 56.100 0.001 0.000 1.044 1042 R CB -0.354 29.918 30.300 -0.047 0.000 1.056 1042 R HN 0.626 nan 8.270 nan 0.000 0.535 1043 F N 1.788 121.714 119.950 -0.039 0.000 2.797 1043 F HA 0.156 4.683 4.527 -0.000 0.000 0.302 1043 F C 1.865 177.650 175.800 -0.025 0.000 1.130 1043 F CA 0.253 58.235 58.000 -0.030 0.000 1.387 1043 F CB 0.311 39.296 39.000 -0.025 0.000 1.107 1043 F HN 0.018 nan 8.300 nan 0.000 0.577 1044 E N 0.202 120.416 120.200 0.023 0.000 2.044 1044 E HA -0.078 4.272 4.350 -0.000 0.000 0.209 1044 E C 1.111 177.651 176.600 -0.099 0.000 0.917 1044 E CA 0.703 57.070 56.400 -0.055 0.000 0.963 1044 E CB -0.565 29.131 29.700 -0.007 0.000 0.919 1044 E HN 0.178 nan 8.360 nan 0.000 0.528 1045 c N 0.000 118.562 118.600 -0.063 0.000 2.653 1045 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1045 c CA 0.000 56.288 56.329 -0.069 0.000 1.963 1045 c CB 0.000 42.471 42.510 -0.066 0.000 2.134 1045 c HN 0.000 nan 8.230 nan 0.000 0.568