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 2v9b_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR DIYNTcRLGG GSRERcASLS GcKIISASTc PSDYPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.554 176.600 -0.077 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 2 S N 1.285 116.906 115.700 -0.133 0.000 2.508 2 S HA 0.627 5.097 4.470 -0.001 0.000 0.284 2 S C -0.394 174.070 174.600 -0.226 0.000 1.192 2 S CA -0.596 57.419 58.200 -0.310 0.000 1.070 2 S CB 0.810 63.556 63.200 -0.756 0.000 1.004 2 S HN 0.529 nan 8.310 nan 0.000 0.493 3 c N 3.276 121.759 118.600 -0.195 0.000 2.346 3 c HA 0.649 5.218 4.570 -0.001 0.000 0.326 3 c C 0.092 174.199 174.090 0.029 0.000 1.224 3 c CA -0.773 55.518 56.329 -0.063 0.000 1.408 3 c CB -0.435 42.058 42.510 -0.029 0.000 2.089 3 c HN 1.004 nan 8.230 nan 0.000 0.456 4 c N 5.010 123.649 118.600 0.064 0.000 2.493 4 c HA 0.519 5.089 4.570 -0.001 0.000 0.326 4 c C -0.857 173.283 174.090 0.084 0.000 1.200 4 c CA -0.915 55.476 56.329 0.103 0.000 1.739 4 c CB 2.103 44.616 42.510 0.005 0.000 2.300 4 c HN 0.682 nan 8.230 nan 0.000 0.500 5 P HA -0.039 nan 4.420 nan 0.000 0.225 5 P C -0.367 176.838 177.300 -0.160 0.000 1.156 5 P CA 1.322 64.248 63.100 -0.291 0.000 0.787 5 P CB 0.082 31.601 31.700 -0.301 0.000 0.802 6 N N -3.301 115.357 118.700 -0.069 0.000 3.185 6 N HA 0.055 4.795 4.740 -0.001 0.000 0.238 6 N C 0.536 176.038 175.510 -0.013 0.000 1.451 6 N CA -0.404 52.619 53.050 -0.045 0.000 0.888 6 N CB -0.610 37.849 38.487 -0.047 0.000 1.413 6 N HN -0.289 nan 8.380 nan 0.000 0.511 7 T N -4.288 110.261 114.554 -0.007 0.000 2.915 7 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 7 T C 1.312 176.023 174.700 0.017 0.000 1.071 7 T CA 1.909 64.013 62.100 0.007 0.000 1.132 7 T CB -0.862 68.008 68.868 0.005 0.000 0.878 7 T HN 0.539 nan 8.240 nan 0.000 0.479 8 T N 1.401 115.963 114.554 0.013 0.000 2.821 8 T HA 0.084 4.434 4.350 -0.001 0.000 0.267 8 T C 2.255 176.978 174.700 0.039 0.000 1.046 8 T CA 1.247 63.360 62.100 0.022 0.000 1.139 8 T CB -0.975 67.902 68.868 0.015 0.000 0.871 8 T HN 0.627 nan 8.240 nan 0.000 0.454 9 G N 1.596 110.419 108.800 0.038 0.000 2.418 9 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 9 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 9 G C 1.645 176.602 174.900 0.094 0.000 1.158 9 G CA 0.929 46.068 45.100 0.065 0.000 0.771 9 G HN 0.335 nan 8.290 nan 0.000 0.545 10 R N 1.279 121.821 120.500 0.069 0.000 2.083 10 R HA -0.085 4.254 4.340 -0.001 0.000 0.237 10 R C 2.015 178.387 176.300 0.121 0.000 1.137 10 R CA 2.028 58.182 56.100 0.089 0.000 0.951 10 R CB -0.895 29.435 30.300 0.049 0.000 0.851 10 R HN 0.257 nan 8.270 nan 0.000 0.434 11 D N -0.057 120.390 120.400 0.079 0.000 2.117 11 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 11 D C 2.000 178.343 176.300 0.070 0.000 0.987 11 D CA 1.658 55.697 54.000 0.065 0.000 0.829 11 D CB -0.190 40.635 40.800 0.041 0.000 0.961 11 D HN 0.339 nan 8.370 nan 0.000 0.460 12 I N -0.164 120.454 120.570 0.080 0.000 2.179 12 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 12 I C 2.329 178.498 176.117 0.087 0.000 1.088 12 I CA 0.912 62.254 61.300 0.071 0.000 1.357 12 I CB -0.289 37.755 38.000 0.073 0.000 1.051 12 I HN -0.015 nan 8.210 nan 0.000 0.409 13 Y N 2.165 122.475 120.300 0.017 0.000 2.128 13 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 13 Y C 2.362 178.269 175.900 0.012 0.000 1.154 13 Y CA 1.955 60.065 58.100 0.016 0.000 1.149 13 Y CB -0.226 38.248 38.460 0.022 0.000 0.976 13 Y HN 0.181 nan 8.280 nan 0.000 0.505 14 N N -0.750 118.024 118.700 0.124 0.000 2.188 14 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 14 N C 1.755 177.238 175.510 -0.044 0.000 1.018 14 N CA 1.794 54.864 53.050 0.033 0.000 0.858 14 N CB -0.740 37.805 38.487 0.097 0.000 0.989 14 N HN 0.353 nan 8.380 nan 0.000 0.426 15 T N -0.027 114.514 114.554 -0.022 0.000 2.684 15 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 15 T C 2.180 176.838 174.700 -0.070 0.000 1.036 15 T CA 1.232 63.312 62.100 -0.032 0.000 1.148 15 T CB -0.702 68.159 68.868 -0.012 0.000 0.863 15 T HN 0.448 nan 8.240 nan 0.000 0.436 16 c N 2.186 120.720 118.600 -0.109 0.000 2.429 16 c HA -0.026 4.544 4.570 -0.001 0.000 0.277 16 c C 2.817 176.799 174.090 -0.181 0.000 1.262 16 c CA 0.548 56.793 56.329 -0.140 0.000 1.733 16 c CB -1.009 41.405 42.510 -0.160 0.000 2.010 16 c HN 0.376 nan 8.230 nan 0.000 0.483 17 R N 0.649 120.988 120.500 -0.269 0.000 2.075 17 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 17 R C 2.159 178.391 176.300 -0.113 0.000 1.126 17 R CA 1.212 57.176 56.100 -0.226 0.000 0.963 17 R CB -1.064 29.074 30.300 -0.270 0.000 0.858 17 R HN 0.567 nan 8.270 nan 0.000 0.435 18 L N -0.198 120.975 121.223 -0.084 0.000 2.187 18 L HA -0.095 4.245 4.340 -0.001 0.000 0.213 18 L C 2.077 178.921 176.870 -0.044 0.000 1.100 18 L CA 1.394 56.205 54.840 -0.048 0.000 0.765 18 L CB -0.502 41.538 42.059 -0.032 0.000 0.904 18 L HN 0.277 nan 8.230 nan 0.000 0.437 19 G N -1.712 107.055 108.800 -0.054 0.000 3.088 19 G HA2 0.298 4.258 3.960 -0.001 0.000 0.212 19 G HA3 0.298 4.258 3.960 -0.001 0.000 0.212 19 G C 1.149 176.023 174.900 -0.044 0.000 1.173 19 G CA 0.439 45.513 45.100 -0.043 0.000 0.779 19 G HN 0.485 nan 8.290 nan 0.000 0.540 20 G N -1.302 107.466 108.800 -0.053 0.000 2.159 20 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.227 20 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.227 20 G C 0.717 175.584 174.900 -0.055 0.000 0.986 20 G CA 0.114 45.186 45.100 -0.046 0.000 0.651 20 G HN 1.019 nan 8.290 nan 0.000 0.523 21 G N 0.471 109.224 108.800 -0.078 0.000 2.503 21 G HA2 0.619 4.578 3.960 -0.001 0.000 0.257 21 G HA3 0.619 4.578 3.960 -0.001 0.000 0.257 21 G C 0.743 175.590 174.900 -0.088 0.000 1.214 21 G CA 0.949 46.000 45.100 -0.081 0.000 0.839 21 G HN 1.594 nan 8.290 nan 0.000 0.559 22 S N 1.261 116.927 115.700 -0.056 0.000 2.589 22 S HA 0.145 4.615 4.470 -0.001 0.000 0.265 22 S C 1.494 176.073 174.600 -0.036 0.000 1.342 22 S CA -0.420 57.760 58.200 -0.034 0.000 1.005 22 S CB 1.345 64.538 63.200 -0.011 0.000 0.909 22 S HN 0.665 nan 8.310 nan 0.000 0.555 23 R N 0.932 121.444 120.500 0.020 0.000 2.081 23 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 23 R C 2.869 179.249 176.300 0.134 0.000 1.131 23 R CA 1.775 57.945 56.100 0.118 0.000 0.960 23 R CB -1.293 29.099 30.300 0.153 0.000 0.856 23 R HN 0.938 nan 8.270 nan 0.000 0.436 24 E N 1.611 121.854 120.200 0.071 0.000 2.077 24 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 24 E C 1.895 178.526 176.600 0.051 0.000 0.989 24 E CA 1.422 57.858 56.400 0.059 0.000 0.800 24 E CB -0.525 29.193 29.700 0.030 0.000 0.746 24 E HN 0.410 nan 8.360 nan 0.000 0.452 25 R N -0.560 119.955 120.500 0.025 0.000 2.073 25 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 25 R C 2.491 178.798 176.300 0.011 0.000 1.134 25 R CA 1.823 57.928 56.100 0.008 0.000 0.952 25 R CB -0.836 29.456 30.300 -0.012 0.000 0.850 25 R HN 0.543 nan 8.270 nan 0.000 0.433 26 c N 0.058 118.646 118.600 -0.019 0.000 2.435 26 c HA 0.092 4.662 4.570 -0.001 0.000 0.279 26 c C 2.850 177.053 174.090 0.188 0.000 1.321 26 c CA 0.462 56.755 56.329 -0.060 0.000 1.752 26 c CB -0.850 41.370 42.510 -0.482 0.000 1.959 26 c HN 0.685 nan 8.230 nan 0.000 0.500 27 A N 1.627 124.622 122.820 0.291 0.000 1.908 27 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 27 A C 2.336 179.999 177.584 0.132 0.000 1.181 27 A CA 2.433 54.619 52.037 0.247 0.000 0.627 27 A CB -0.908 18.182 19.000 0.150 0.000 0.818 27 A HN 0.700 nan 8.150 nan 0.000 0.445 28 S N -0.143 115.610 115.700 0.089 0.000 2.399 28 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 28 S C 1.828 176.463 174.600 0.058 0.000 1.022 28 S CA 1.447 59.681 58.200 0.058 0.000 0.983 28 S CB -0.634 62.588 63.200 0.037 0.000 0.803 28 S HN 0.446 nan 8.310 nan 0.000 0.480 29 L N 1.780 123.040 121.223 0.062 0.000 2.240 29 L HA 0.042 4.382 4.340 -0.001 0.000 0.211 29 L C 2.799 179.711 176.870 0.071 0.000 1.106 29 L CA 1.209 56.079 54.840 0.051 0.000 0.793 29 L CB -0.416 41.661 42.059 0.030 0.000 0.927 29 L HN 0.606 nan 8.230 nan 0.000 0.446 30 S N -1.859 113.908 115.700 0.112 0.000 2.497 30 S HA 0.220 4.690 4.470 -0.001 0.000 0.218 30 S C 1.568 176.236 174.600 0.113 0.000 1.023 30 S CA 0.405 58.682 58.200 0.129 0.000 0.913 30 S CB 0.897 64.231 63.200 0.224 0.000 0.800 30 S HN 0.413 nan 8.310 nan 0.000 0.505 31 G N 0.597 109.463 108.800 0.110 0.000 2.179 31 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 31 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 31 G C 0.247 175.243 174.900 0.160 0.000 0.977 31 G CA -0.062 45.111 45.100 0.122 0.000 0.641 31 G HN 0.668 nan 8.290 nan 0.000 0.533 32 c N 1.176 119.842 118.600 0.109 0.000 2.595 32 c HA 0.683 5.253 4.570 -0.001 0.000 0.384 32 c C 0.596 174.638 174.090 -0.079 0.000 1.289 32 c CA -0.536 55.809 56.329 0.027 0.000 2.372 32 c CB 1.206 43.630 42.510 -0.142 0.000 2.593 32 c HN 0.393 nan 8.230 nan 0.000 0.639 33 K N 2.025 122.304 120.400 -0.203 0.000 2.207 33 K HA 0.541 4.861 4.320 -0.001 0.000 0.255 33 K C -0.695 175.791 176.600 -0.190 0.000 0.941 33 K CA -0.512 55.626 56.287 -0.249 0.000 0.825 33 K CB 1.268 33.501 32.500 -0.444 0.000 1.119 33 K HN 0.395 nan 8.250 nan 0.000 0.430 34 I N 4.520 125.015 120.570 -0.124 0.000 2.297 34 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 34 I C 0.117 176.186 176.117 -0.080 0.000 1.033 34 I CA -0.622 60.628 61.300 -0.083 0.000 1.253 34 I CB 0.158 38.147 38.000 -0.017 0.000 1.396 34 I HN 0.287 nan 8.210 nan 0.000 0.476 35 I N 5.474 125.997 120.570 -0.079 0.000 2.441 35 I HA 0.212 4.382 4.170 -0.001 0.000 0.295 35 I C 0.891 176.985 176.117 -0.039 0.000 0.994 35 I CA -0.445 60.817 61.300 -0.063 0.000 1.144 35 I CB 2.002 39.959 38.000 -0.071 0.000 1.314 35 I HN 0.530 nan 8.210 nan 0.000 0.445 36 S N 3.563 119.246 115.700 -0.029 0.000 2.596 36 S HA 0.700 5.169 4.470 -0.001 0.000 0.248 36 S C 0.130 174.721 174.600 -0.015 0.000 1.162 36 S CA -0.468 57.721 58.200 -0.017 0.000 1.185 36 S CB -0.092 63.100 63.200 -0.013 0.000 0.833 36 S HN 0.767 nan 8.310 nan 0.000 0.472 37 A N 1.068 123.878 122.820 -0.018 0.000 2.568 37 A HA 0.786 5.106 4.320 -0.001 0.000 0.291 37 A C 0.696 178.272 177.584 -0.014 0.000 1.159 37 A CA -0.169 51.860 52.037 -0.013 0.000 0.679 37 A CB 0.206 19.198 19.000 -0.014 0.000 1.285 37 A HN 0.564 nan 8.150 nan 0.000 0.428 38 S N -1.160 114.534 115.700 -0.009 0.000 2.503 38 S HA 0.136 4.606 4.470 -0.001 0.000 0.217 38 S C 0.461 175.057 174.600 -0.008 0.000 0.999 38 S CA 1.045 59.241 58.200 -0.008 0.000 0.914 38 S CB -0.152 63.045 63.200 -0.004 0.000 0.782 38 S HN 0.707 nan 8.310 nan 0.000 0.520 39 T N 2.741 117.290 114.554 -0.007 0.000 2.743 39 T HA 0.450 4.800 4.350 -0.001 0.000 0.292 39 T C -0.082 174.616 174.700 -0.004 0.000 0.972 39 T CA -0.524 61.574 62.100 -0.004 0.000 0.967 39 T CB 0.472 69.339 68.868 -0.001 0.000 0.926 39 T HN 0.314 nan 8.240 nan 0.000 0.459 40 c N 6.407 125.008 118.600 0.001 0.000 2.652 40 c HA 0.322 4.892 4.570 -0.001 0.000 0.412 40 c C -1.173 172.934 174.090 0.029 0.000 1.294 40 c CA -1.169 55.166 56.329 0.011 0.000 2.127 40 c CB -0.403 42.122 42.510 0.025 0.000 2.691 40 c HN 0.662 nan 8.230 nan 0.000 0.615 41 P HA 0.101 nan 4.420 nan 0.000 0.272 41 P C 0.545 177.895 177.300 0.083 0.000 1.230 41 P CA 0.127 63.267 63.100 0.066 0.000 0.788 41 P CB 0.491 32.243 31.700 0.086 0.000 0.949 42 S N 0.354 116.086 115.700 0.053 0.000 2.442 42 S HA -0.178 4.292 4.470 -0.001 0.000 0.236 42 S C 1.078 175.687 174.600 0.015 0.000 1.007 42 S CA 1.300 59.517 58.200 0.028 0.000 0.965 42 S CB -0.970 62.238 63.200 0.013 0.000 0.773 42 S HN 0.587 nan 8.310 nan 0.000 0.504 43 D N -0.481 119.947 120.400 0.046 0.000 2.355 43 D HA -0.042 4.598 4.640 -0.001 0.000 0.218 43 D C -0.278 175.863 176.300 -0.265 0.000 1.004 43 D CA 0.224 54.185 54.000 -0.065 0.000 0.880 43 D CB -0.508 40.285 40.800 -0.013 0.000 0.911 43 D HN 0.582 nan 8.370 nan 0.000 0.528 44 Y N 0.289 120.575 120.300 -0.025 0.000 2.470 44 Y HA 0.297 4.847 4.550 -0.000 0.000 0.352 44 Y C -1.929 173.948 175.900 -0.038 0.000 0.967 44 Y CA -1.817 56.262 58.100 -0.034 0.000 1.121 44 Y CB 1.830 40.264 38.460 -0.043 0.000 1.149 44 Y HN -0.055 nan 8.280 nan 0.000 0.641 45 P HA 0.085 nan 4.420 nan 0.000 0.261 45 P C 0.082 177.386 177.300 0.006 0.000 1.268 45 P CA 0.390 63.502 63.100 0.019 0.000 0.833 45 P CB 0.827 32.524 31.700 -0.005 0.000 1.231 46 K N 0.000 120.402 120.400 0.004 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 46 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 46 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543