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 3i1n_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.396 122.800 120.400 0.007 0.000 2.419 2 K HA 0.133 4.453 4.320 -0.000 0.000 0.282 2 K C -0.230 176.379 176.600 0.015 0.000 1.056 2 K CA 0.261 56.552 56.287 0.007 0.000 1.035 2 K CB 0.577 33.079 32.500 0.002 0.000 0.921 2 K HN 0.407 nan 8.250 nan 0.000 0.472 3 R N 1.258 121.771 120.500 0.022 0.000 2.541 3 R HA 0.109 4.449 4.340 -0.000 0.000 0.254 3 R C 1.376 177.705 176.300 0.048 0.000 1.130 3 R CA 0.154 56.277 56.100 0.038 0.000 1.152 3 R CB 1.079 31.410 30.300 0.052 0.000 1.222 3 R HN 0.887 nan 8.270 nan 0.000 0.579 4 T N -2.439 112.160 114.554 0.076 0.000 3.035 4 T HA 0.052 4.402 4.350 -0.000 0.000 0.259 4 T C 0.872 175.665 174.700 0.154 0.000 1.078 4 T CA 0.239 62.393 62.100 0.090 0.000 1.132 4 T CB -0.048 68.871 68.868 0.085 0.000 0.900 4 T HN 0.408 nan 8.240 nan 0.000 0.480 5 F N 3.399 123.353 119.950 0.007 0.000 2.405 5 F HA 0.418 4.945 4.527 0.000 0.000 0.358 5 F C -0.301 175.505 175.800 0.010 0.000 1.151 5 F CA -1.146 56.859 58.000 0.008 0.000 1.161 5 F CB 0.396 39.398 39.000 0.003 0.000 1.245 5 F HN -0.015 nan 8.300 nan 0.000 0.545 6 Q N 8.404 127.976 119.800 -0.380 0.000 2.466 6 Q HA 0.294 4.633 4.340 -0.000 0.000 0.242 6 Q C -2.207 173.422 176.000 -0.617 0.000 1.046 6 Q CA -2.089 53.460 55.803 -0.425 0.000 0.841 6 Q CB 0.911 29.541 28.738 -0.179 0.000 1.193 6 Q HN 0.501 nan 8.270 nan 0.000 0.508 7 P HA 0.114 nan 4.420 nan 0.000 0.269 7 P C -0.493 176.640 177.300 -0.277 0.000 1.209 7 P CA -0.005 62.624 63.100 -0.786 0.000 0.776 7 P CB 1.040 32.433 31.700 -0.511 0.000 0.876 8 S N 1.534 117.174 115.700 -0.100 0.000 2.561 8 S HA 0.088 4.558 4.470 -0.000 0.000 0.292 8 S C 0.167 174.787 174.600 0.033 0.000 1.107 8 S CA -0.552 57.630 58.200 -0.030 0.000 0.969 8 S CB 0.764 63.943 63.200 -0.034 0.000 1.150 8 S HN 0.244 nan 8.310 nan 0.000 0.451 9 V N 6.277 126.211 119.914 0.033 0.000 2.379 9 V HA 0.029 4.149 4.120 -0.000 0.000 0.245 9 V C 2.012 178.136 176.094 0.051 0.000 1.044 9 V CA 2.339 64.671 62.300 0.054 0.000 1.036 9 V CB -0.516 31.334 31.823 0.045 0.000 0.664 9 V HN 0.878 nan 8.190 nan 0.000 0.453 10 L N 0.867 122.109 121.223 0.032 0.000 2.042 10 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 10 L C 2.498 179.387 176.870 0.032 0.000 1.076 10 L CA 2.214 57.071 54.840 0.028 0.000 0.749 10 L CB -0.818 41.250 42.059 0.015 0.000 0.893 10 L HN 0.332 nan 8.230 nan 0.000 0.432 11 K N -0.750 119.671 120.400 0.035 0.000 2.186 11 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 11 K C 2.131 178.772 176.600 0.068 0.000 1.052 11 K CA 1.057 57.364 56.287 0.033 0.000 0.965 11 K CB -0.153 32.365 32.500 0.029 0.000 0.746 11 K HN 0.396 nan 8.250 nan 0.000 0.457 12 R N 2.050 122.624 120.500 0.123 0.000 2.080 12 R HA -0.119 4.220 4.340 -0.000 0.000 0.236 12 R C 1.502 177.912 176.300 0.184 0.000 1.137 12 R CA 2.162 58.394 56.100 0.221 0.000 0.943 12 R CB -0.432 29.988 30.300 0.199 0.000 0.846 12 R HN 0.202 nan 8.270 nan 0.000 0.431 13 N N -0.491 118.276 118.700 0.112 0.000 2.396 13 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 13 N C 1.799 177.341 175.510 0.053 0.000 1.028 13 N CA 0.619 53.723 53.050 0.091 0.000 0.893 13 N CB 0.032 38.564 38.487 0.075 0.000 0.967 13 N HN 0.286 nan 8.380 nan 0.000 0.440 14 R N -0.060 120.454 120.500 0.023 0.000 2.161 14 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 14 R C 1.710 177.968 176.300 -0.070 0.000 1.055 14 R CA 0.711 56.804 56.100 -0.012 0.000 0.996 14 R CB 0.184 30.475 30.300 -0.014 0.000 0.901 14 R HN 0.083 nan 8.270 nan 0.000 0.456 15 S N -0.755 114.860 115.700 -0.142 0.000 2.427 15 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 15 S C 0.442 174.744 174.600 -0.497 0.000 1.047 15 S CA 0.638 58.608 58.200 -0.385 0.000 0.953 15 S CB 0.245 63.086 63.200 -0.600 0.000 0.824 15 S HN 0.457 nan 8.310 nan 0.000 0.502 16 H N -0.024 119.063 119.070 0.028 0.000 2.649 16 H HA 0.483 5.039 4.556 -0.000 0.000 0.258 16 H C 0.681 176.030 175.328 0.035 0.000 1.165 16 H CA -0.373 55.690 56.048 0.024 0.000 1.006 16 H CB -0.280 29.497 29.762 0.026 0.000 1.743 16 H HN 0.264 nan 8.280 nan 0.000 0.609 17 G N -0.421 108.453 108.800 0.124 0.000 2.616 17 G HA2 0.086 4.046 3.960 -0.000 0.000 0.268 17 G HA3 0.086 4.046 3.960 -0.000 0.000 0.268 17 G C 0.560 175.538 174.900 0.130 0.000 1.213 17 G CA -0.537 44.643 45.100 0.133 0.000 0.926 17 G HN 0.350 nan 8.290 nan 0.000 0.523 18 F N 0.209 120.179 119.950 0.034 0.000 2.102 18 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 18 F C 2.856 178.666 175.800 0.018 0.000 1.105 18 F CA 1.756 59.771 58.000 0.025 0.000 1.239 18 F CB 0.117 39.129 39.000 0.019 0.000 0.991 18 F HN 0.368 nan 8.300 nan 0.000 0.474 19 R N 0.197 120.770 120.500 0.122 0.000 2.092 19 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 19 R C 2.407 178.650 176.300 -0.095 0.000 1.119 19 R CA 1.045 57.143 56.100 -0.003 0.000 0.970 19 R CB -0.829 29.537 30.300 0.111 0.000 0.864 19 R HN 0.402 nan 8.270 nan 0.000 0.440 20 A N 1.115 123.902 122.820 -0.055 0.000 1.930 20 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 20 A C 2.143 179.668 177.584 -0.097 0.000 1.175 20 A CA 1.113 53.113 52.037 -0.062 0.000 0.627 20 A CB -0.291 18.683 19.000 -0.044 0.000 0.815 20 A HN 0.126 nan 8.150 nan 0.000 0.443 21 R N -1.737 118.682 120.500 -0.134 0.000 2.092 21 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 21 R C 1.839 178.012 176.300 -0.211 0.000 1.119 21 R CA 1.580 57.589 56.100 -0.153 0.000 0.970 21 R CB -0.281 29.918 30.300 -0.168 0.000 0.864 21 R HN 0.400 nan 8.270 nan 0.000 0.440 22 M N -0.521 118.878 119.600 -0.334 0.000 2.686 22 M HA 0.148 4.628 4.480 -0.000 0.000 0.246 22 M C 1.029 177.228 176.300 -0.169 0.000 1.096 22 M CA 0.548 55.646 55.300 -0.336 0.000 1.076 22 M CB 0.343 32.622 32.600 -0.536 0.000 1.504 22 M HN 0.187 nan 8.290 nan 0.000 0.524 23 A N -1.887 120.856 122.820 -0.128 0.000 2.308 23 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 23 A C 0.805 178.354 177.584 -0.058 0.000 1.216 23 A CA 0.460 52.451 52.037 -0.076 0.000 0.864 23 A CB 0.042 19.005 19.000 -0.062 0.000 0.902 23 A HN 0.370 nan 8.150 nan 0.000 0.499 24 T N -1.669 112.847 114.554 -0.064 0.000 3.193 24 T HA 0.340 4.690 4.350 -0.000 0.000 0.332 24 T C 0.542 175.215 174.700 -0.045 0.000 1.208 24 T CA -0.290 61.782 62.100 -0.046 0.000 1.080 24 T CB 1.423 70.266 68.868 -0.042 0.000 1.180 24 T HN 0.083 nan 8.240 nan 0.000 0.469 25 K N 3.692 124.072 120.400 -0.033 0.000 2.117 25 K HA -0.200 4.120 4.320 -0.000 0.000 0.215 25 K C 1.562 178.144 176.600 -0.030 0.000 1.053 25 K CA 2.868 59.138 56.287 -0.028 0.000 0.935 25 K CB -0.432 32.056 32.500 -0.020 0.000 0.719 25 K HN 0.720 nan 8.250 nan 0.000 0.460 26 N N -1.578 117.105 118.700 -0.028 0.000 2.376 26 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 26 N C 1.732 177.224 175.510 -0.031 0.000 1.024 26 N CA 0.570 53.605 53.050 -0.024 0.000 0.893 26 N CB -0.098 38.378 38.487 -0.018 0.000 0.980 26 N HN 0.403 nan 8.380 nan 0.000 0.439 27 G N 1.608 110.382 108.800 -0.044 0.000 2.404 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 27 G C 1.558 176.414 174.900 -0.073 0.000 1.174 27 G CA 0.287 45.352 45.100 -0.058 0.000 0.780 27 G HN 0.178 nan 8.290 nan 0.000 0.537 28 R N -0.041 120.411 120.500 -0.080 0.000 2.103 28 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 28 R C 2.811 179.083 176.300 -0.047 0.000 1.142 28 R CA 1.596 57.649 56.100 -0.079 0.000 0.960 28 R CB -0.323 29.938 30.300 -0.065 0.000 0.858 28 R HN 0.458 nan 8.270 nan 0.000 0.439 29 Q N -0.048 119.731 119.800 -0.034 0.000 2.096 29 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 29 Q C 2.243 178.234 176.000 -0.016 0.000 0.982 29 Q CA 1.601 57.392 55.803 -0.020 0.000 0.850 29 Q CB -0.074 28.655 28.738 -0.016 0.000 0.901 29 Q HN 0.203 nan 8.270 nan 0.000 0.422 30 V N 1.528 121.430 119.914 -0.019 0.000 2.252 30 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 30 V C 2.333 178.423 176.094 -0.006 0.000 1.056 30 V CA 1.759 64.053 62.300 -0.010 0.000 1.022 30 V CB -0.693 31.124 31.823 -0.010 0.000 0.641 30 V HN 0.374 nan 8.190 nan 0.000 0.445 31 L N -0.192 121.020 121.223 -0.018 0.000 2.042 31 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 31 L C 2.788 179.664 176.870 0.010 0.000 1.076 31 L CA 1.716 56.555 54.840 -0.002 0.000 0.749 31 L CB -1.004 41.039 42.059 -0.028 0.000 0.893 31 L HN 0.412 nan 8.230 nan 0.000 0.432 32 A N 0.431 123.251 122.820 0.000 0.000 1.849 32 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 32 A C 2.355 179.944 177.584 0.008 0.000 1.202 32 A CA 1.964 54.004 52.037 0.006 0.000 0.629 32 A CB -0.686 18.313 19.000 -0.001 0.000 0.834 32 A HN 0.339 nan 8.150 nan 0.000 0.447 33 R N -0.902 119.601 120.500 0.004 0.000 2.134 33 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 33 R C 2.480 178.785 176.300 0.008 0.000 1.143 33 R CA 2.002 58.105 56.100 0.005 0.000 0.957 33 R CB -0.438 29.863 30.300 0.003 0.000 0.867 33 R HN 0.531 nan 8.270 nan 0.000 0.441 34 R N 0.094 120.601 120.500 0.012 0.000 2.075 34 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 34 R C 2.482 178.794 176.300 0.020 0.000 1.126 34 R CA 1.018 57.127 56.100 0.016 0.000 0.963 34 R CB -0.177 30.137 30.300 0.023 0.000 0.858 34 R HN 0.203 nan 8.270 nan 0.000 0.435 35 R N 0.106 120.621 120.500 0.025 0.000 2.096 35 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 35 R C 2.249 178.560 176.300 0.018 0.000 1.127 35 R CA 1.389 57.505 56.100 0.027 0.000 0.968 35 R CB -0.286 30.034 30.300 0.033 0.000 0.861 35 R HN 0.205 nan 8.270 nan 0.000 0.440 36 A N 1.148 123.976 122.820 0.014 0.000 1.933 36 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 36 A C 2.009 179.597 177.584 0.008 0.000 1.175 36 A CA 1.353 53.396 52.037 0.010 0.000 0.628 36 A CB -0.311 18.694 19.000 0.008 0.000 0.814 36 A HN 0.198 nan 8.150 nan 0.000 0.444 37 K N -1.178 119.226 120.400 0.008 0.000 2.365 37 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 37 K C 0.955 177.559 176.600 0.006 0.000 1.045 37 K CA 0.790 57.080 56.287 0.006 0.000 0.962 37 K CB -0.327 32.176 32.500 0.005 0.000 0.759 37 K HN 0.749 nan 8.250 nan 0.000 0.469 38 G N 1.576 110.381 108.800 0.009 0.000 2.160 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 38 G C -0.276 174.629 174.900 0.009 0.000 1.022 38 G CA 0.260 45.365 45.100 0.009 0.000 0.741 38 G HN 0.303 nan 8.290 nan 0.000 0.508 39 R N -0.094 120.412 120.500 0.011 0.000 2.640 39 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 39 R C 1.792 178.099 176.300 0.012 0.000 1.024 39 R CA 1.118 57.224 56.100 0.010 0.000 1.085 39 R CB 0.442 30.750 30.300 0.014 0.000 0.963 39 R HN 0.603 nan 8.270 nan 0.000 0.426 40 A N 4.627 127.451 122.820 0.008 0.000 1.970 40 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 40 A C 0.181 177.771 177.584 0.011 0.000 1.170 40 A CA 1.023 53.064 52.037 0.007 0.000 0.645 40 A CB 0.071 19.073 19.000 0.002 0.000 0.816 40 A HN 0.607 nan 8.150 nan 0.000 0.447 41 R N 0.571 121.079 120.500 0.014 0.000 2.363 41 R HA 0.354 4.694 4.340 -0.000 0.000 0.297 41 R C -0.005 176.317 176.300 0.037 0.000 1.208 41 R CA -0.713 55.399 56.100 0.021 0.000 1.121 41 R CB 0.889 31.196 30.300 0.013 0.000 1.124 41 R HN 0.096 nan 8.270 nan 0.000 0.561 42 L N 0.901 122.158 121.223 0.058 0.000 2.034 42 L HA -0.245 4.095 4.340 -0.000 0.000 0.217 42 L C 1.894 178.823 176.870 0.099 0.000 1.077 42 L CA 2.540 57.434 54.840 0.089 0.000 0.769 42 L CB -1.111 41.039 42.059 0.152 0.000 0.890 42 L HN 0.703 nan 8.230 nan 0.000 0.435 43 T N -6.798 107.822 114.554 0.110 0.000 3.051 43 T HA 0.354 4.704 4.350 -0.000 0.000 0.254 43 T C 0.287 175.041 174.700 0.092 0.000 0.916 43 T CA 0.219 62.393 62.100 0.125 0.000 0.894 43 T CB 1.126 70.128 68.868 0.224 0.000 1.251 43 T HN -0.110 nan 8.240 nan 0.000 0.517 44 V N 1.572 121.526 119.914 0.067 0.000 3.161 44 V HA 0.018 4.138 4.120 -0.000 0.000 0.456 44 V C -0.146 175.982 176.094 0.057 0.000 0.682 44 V CA 0.120 62.450 62.300 0.050 0.000 1.992 44 V CB -1.781 30.070 31.823 0.047 0.000 2.464 44 V HN 0.847 nan 8.190 nan 0.000 0.494 45 S N 3.418 119.139 115.700 0.035 0.000 3.642 45 S HA 0.613 5.083 4.470 -0.000 0.000 0.312 45 S C -0.057 174.554 174.600 0.018 0.000 1.117 45 S CA -0.475 57.741 58.200 0.026 0.000 1.104 45 S CB 1.344 64.545 63.200 0.002 0.000 1.397 45 S HN 0.793 nan 8.310 nan 0.000 0.756 46 K N 0.000 120.404 120.400 0.006 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.290 56.287 0.005 0.000 0.838 46 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543