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 2sgp_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTPEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.144 176.094 0.083 0.000 1.182 6 V CA 0.000 62.370 62.300 0.117 0.000 1.235 6 V CB 0.000 31.897 31.823 0.123 0.000 1.184 7 D N 3.000 123.446 120.400 0.077 0.000 2.344 7 D HA 0.448 5.088 4.640 -0.001 0.000 0.239 7 D C -0.242 176.093 176.300 0.058 0.000 1.064 7 D CA -0.189 53.850 54.000 0.064 0.000 0.829 7 D CB 2.125 42.968 40.800 0.071 0.000 1.129 7 D HN 0.789 nan 8.370 nan 0.000 0.506 8 c N 3.383 121.993 118.600 0.016 0.000 2.469 8 c HA 0.197 4.766 4.570 -0.001 0.000 0.298 8 c C 1.924 176.084 174.090 0.117 0.000 1.436 8 c CA -0.425 55.886 56.329 -0.030 0.000 1.783 8 c CB -1.470 40.898 42.510 -0.237 0.000 2.726 8 c HN 0.556 nan 8.230 nan 0.000 0.541 9 S N 1.533 117.314 115.700 0.136 0.000 2.371 9 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 9 S C 1.382 176.067 174.600 0.140 0.000 1.029 9 S CA 1.062 59.327 58.200 0.108 0.000 0.978 9 S CB -0.180 63.062 63.200 0.069 0.000 0.833 9 S HN 0.768 nan 8.310 nan 0.000 0.466 10 E N 0.256 120.569 120.200 0.188 0.000 2.505 10 E HA 0.034 4.384 4.350 -0.001 0.000 0.197 10 E C -0.623 175.933 176.600 -0.074 0.000 1.111 10 E CA 0.240 56.670 56.400 0.050 0.000 0.887 10 E CB -0.179 29.511 29.700 -0.016 0.000 0.913 10 E HN 0.517 nan 8.360 nan 0.000 0.517 11 Y N 0.914 121.202 120.300 -0.019 0.000 2.458 11 Y HA 0.309 4.859 4.550 -0.001 0.000 0.322 11 Y C -1.613 174.268 175.900 -0.032 0.000 1.259 11 Y CA -3.051 55.032 58.100 -0.029 0.000 1.302 11 Y CB 0.044 38.475 38.460 -0.047 0.000 1.314 11 Y HN -0.087 nan 8.280 nan 0.000 0.509 12 P HA 0.276 nan 4.420 nan 0.000 0.276 12 P C -1.325 175.929 177.300 -0.077 0.000 1.261 12 P CA -0.612 62.569 63.100 0.135 0.000 0.800 12 P CB 0.909 32.654 31.700 0.075 0.000 1.066 13 K N 0.886 121.228 120.400 -0.097 0.000 2.345 13 K HA 0.387 4.706 4.320 -0.001 0.000 0.255 13 K C -1.867 174.705 176.600 -0.048 0.000 0.934 13 K CA -2.050 54.117 56.287 -0.201 0.000 0.801 13 K CB 1.141 33.401 32.500 -0.400 0.000 1.137 13 K HN 0.158 nan 8.250 nan 0.000 0.424 14 P HA 0.078 nan 4.420 nan 0.000 0.229 14 P C -0.845 176.457 177.300 0.004 0.000 1.160 14 P CA 0.341 63.433 63.100 -0.013 0.000 0.777 14 P CB 0.540 32.228 31.700 -0.021 0.000 0.814 15 A N -1.482 121.340 122.820 0.004 0.000 2.604 15 A HA 0.606 4.926 4.320 -0.001 0.000 0.295 15 A C -1.450 176.157 177.584 0.037 0.000 1.067 15 A CA -0.443 51.608 52.037 0.023 0.000 0.683 15 A CB 0.869 19.878 19.000 0.014 0.000 1.281 15 A HN 0.051 nan 8.150 nan 0.000 0.407 16 c N 1.336 119.971 118.600 0.058 0.000 2.547 16 c HA 0.784 5.354 4.570 -0.001 0.000 0.313 16 c C 0.676 174.808 174.090 0.070 0.000 1.191 16 c CA -0.215 56.162 56.329 0.079 0.000 1.474 16 c CB 1.423 44.002 42.510 0.115 0.000 2.081 16 c HN 1.039 nan 8.230 nan 0.000 0.476 17 T N 0.434 115.029 114.554 0.069 0.000 2.919 17 T HA 0.318 4.668 4.350 -0.001 0.000 0.302 17 T C -2.164 172.584 174.700 0.078 0.000 1.031 17 T CA -0.879 61.258 62.100 0.063 0.000 1.127 17 T CB 0.650 69.552 68.868 0.058 0.000 0.952 17 T HN 0.563 nan 8.240 nan 0.000 0.540 18 P HA 0.157 nan 4.420 nan 0.000 0.228 18 P C 0.237 177.606 177.300 0.115 0.000 1.764 18 P CA -0.293 62.865 63.100 0.096 0.000 0.929 18 P CB -0.147 31.601 31.700 0.081 0.000 1.675 19 E N 0.727 120.992 120.200 0.109 0.000 2.373 19 E HA -0.063 4.287 4.350 -0.001 0.000 0.267 19 E C -1.369 175.339 176.600 0.181 0.000 1.032 19 E CA -0.533 55.942 56.400 0.125 0.000 0.889 19 E CB 0.629 30.383 29.700 0.091 0.000 0.984 19 E HN 0.193 nan 8.360 nan 0.000 0.425 20 Y N 3.829 124.152 120.300 0.039 0.000 2.477 20 Y HA 0.308 4.857 4.550 -0.001 0.000 0.349 20 Y C -0.421 175.503 175.900 0.041 0.000 0.977 20 Y CA -0.473 57.651 58.100 0.040 0.000 1.214 20 Y CB 0.581 39.060 38.460 0.031 0.000 1.124 20 Y HN 0.490 nan 8.280 nan 0.000 0.521 21 R N 7.698 128.039 120.500 -0.266 0.000 2.607 21 R HA 0.285 4.625 4.340 -0.001 0.000 0.278 21 R C -2.814 173.283 176.300 -0.338 0.000 1.637 21 R CA -1.828 54.128 56.100 -0.240 0.000 1.325 21 R CB 0.989 31.247 30.300 -0.070 0.000 1.211 21 R HN 0.454 nan 8.270 nan 0.000 0.565 22 P HA 0.195 nan 4.420 nan 0.000 0.274 22 P C -0.567 176.635 177.300 -0.164 0.000 1.237 22 P CA -0.148 62.719 63.100 -0.389 0.000 0.793 22 P CB 1.352 32.805 31.700 -0.412 0.000 0.977 23 L N 0.228 121.361 121.223 -0.150 0.000 2.350 23 L HA 0.502 4.842 4.340 -0.001 0.000 0.260 23 L C -0.328 176.400 176.870 -0.237 0.000 1.015 23 L CA -0.952 53.746 54.840 -0.237 0.000 0.821 23 L CB 2.476 44.277 42.059 -0.430 0.000 1.370 23 L HN 0.422 nan 8.230 nan 0.000 0.416 24 c N 1.238 119.582 118.600 -0.427 0.000 2.298 24 c HA 0.806 5.375 4.570 -0.001 0.000 0.323 24 c C 0.703 174.607 174.090 -0.311 0.000 1.284 24 c CA -0.320 55.771 56.329 -0.396 0.000 1.577 24 c CB 0.195 42.205 42.510 -0.834 0.000 2.249 24 c HN 0.898 nan 8.230 nan 0.000 0.497 25 G N 3.218 112.031 108.800 0.021 0.000 2.528 25 G HA2 0.396 4.356 3.960 -0.001 0.000 0.289 25 G HA3 0.396 4.356 3.960 -0.001 0.000 0.289 25 G C 0.872 175.818 174.900 0.077 0.000 1.192 25 G CA 0.277 45.476 45.100 0.165 0.000 0.921 25 G HN 1.189 nan 8.290 nan 0.000 0.512 26 S N -0.759 114.994 115.700 0.089 0.000 2.547 26 S HA -0.097 4.373 4.470 -0.001 0.000 0.235 26 S C 1.056 175.691 174.600 0.058 0.000 0.980 26 S CA 1.185 59.413 58.200 0.047 0.000 0.941 26 S CB -0.016 63.203 63.200 0.032 0.000 0.763 26 S HN 0.648 nan 8.310 nan 0.000 0.532 27 D N 1.087 121.548 120.400 0.101 0.000 2.358 27 D HA 0.097 4.737 4.640 -0.001 0.000 0.224 27 D C 0.124 176.461 176.300 0.062 0.000 1.123 27 D CA -0.340 53.710 54.000 0.083 0.000 0.833 27 D CB -0.934 39.933 40.800 0.112 0.000 0.946 27 D HN 0.239 nan 8.370 nan 0.000 0.505 28 N N -0.065 118.664 118.700 0.049 0.000 2.815 28 N HA -0.247 4.493 4.740 -0.001 0.000 0.247 28 N C 0.011 175.518 175.510 -0.006 0.000 1.030 28 N CA 0.938 53.999 53.050 0.019 0.000 0.881 28 N CB -1.381 37.116 38.487 0.017 0.000 1.134 28 N HN 0.510 nan 8.380 nan 0.000 0.582 29 K N 1.333 121.731 120.400 -0.004 0.000 2.201 29 K HA 0.270 4.590 4.320 -0.001 0.000 0.278 29 K C -0.482 176.008 176.600 -0.183 0.000 1.027 29 K CA -0.165 56.043 56.287 -0.132 0.000 0.909 29 K CB 0.807 33.154 32.500 -0.255 0.000 1.062 29 K HN -0.102 nan 8.250 nan 0.000 0.465 30 T N 4.317 118.754 114.554 -0.195 0.000 2.779 30 T HA 0.133 4.483 4.350 -0.001 0.000 0.296 30 T C -0.832 173.679 174.700 -0.315 0.000 0.938 30 T CA 0.122 62.131 62.100 -0.153 0.000 1.119 30 T CB -0.106 68.725 68.868 -0.062 0.000 0.891 30 T HN 0.306 nan 8.240 nan 0.000 0.526 31 Y N 1.277 121.573 120.300 -0.006 0.000 2.320 31 Y HA 0.423 4.973 4.550 -0.001 0.000 0.334 31 Y C 1.586 177.473 175.900 -0.021 0.000 1.055 31 Y CA -0.644 57.481 58.100 0.041 0.000 1.143 31 Y CB 1.107 39.650 38.460 0.139 0.000 1.193 31 Y HN 0.787 nan 8.280 nan 0.000 0.477 32 G N 2.414 111.289 108.800 0.125 0.000 2.450 32 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.220 32 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.220 32 G C 0.008 174.875 174.900 -0.054 0.000 1.130 32 G CA 1.124 46.252 45.100 0.047 0.000 0.760 32 G HN 0.768 nan 8.290 nan 0.000 0.557 33 N N -3.221 115.515 118.700 0.061 0.000 3.185 33 N HA 0.152 4.891 4.740 -0.001 0.000 0.238 33 N C 0.429 176.002 175.510 0.105 0.000 1.451 33 N CA -0.694 52.383 53.050 0.046 0.000 0.888 33 N CB 0.745 39.269 38.487 0.062 0.000 1.413 33 N HN -0.229 nan 8.380 nan 0.000 0.511 34 K N -0.050 120.401 120.400 0.084 0.000 2.103 34 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 34 K C 1.458 178.108 176.600 0.083 0.000 1.048 34 K CA 1.680 58.026 56.287 0.098 0.000 0.930 34 K CB -0.656 31.895 32.500 0.085 0.000 0.716 34 K HN 0.650 nan 8.250 nan 0.000 0.444 35 c N 1.557 120.243 118.600 0.144 0.000 2.446 35 c HA -0.007 4.563 4.570 -0.001 0.000 0.277 35 c C 2.424 176.605 174.090 0.153 0.000 1.275 35 c CA 0.877 57.350 56.329 0.240 0.000 1.727 35 c CB -1.160 41.526 42.510 0.293 0.000 2.010 35 c HN 0.516 nan 8.230 nan 0.000 0.486 36 N N -0.475 118.317 118.700 0.155 0.000 2.188 36 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 36 N C 1.650 177.213 175.510 0.089 0.000 1.018 36 N CA 1.658 54.808 53.050 0.166 0.000 0.858 36 N CB -0.490 38.140 38.487 0.238 0.000 0.989 36 N HN 0.669 nan 8.380 nan 0.000 0.426 37 F N 2.017 121.900 119.950 -0.112 0.000 2.102 37 F HA -0.171 4.356 4.527 0.000 0.000 0.298 37 F C 2.475 177.991 175.800 -0.473 0.000 1.105 37 F CA 1.182 58.925 58.000 -0.428 0.000 1.239 37 F CB -0.542 38.238 39.000 -0.367 0.000 0.991 37 F HN 0.003 nan 8.300 nan 0.000 0.474 38 c N 0.889 119.144 118.600 -0.575 0.000 2.422 38 c HA -0.141 4.428 4.570 -0.001 0.000 0.279 38 c C 2.514 176.244 174.090 -0.600 0.000 1.305 38 c CA 1.152 56.961 56.329 -0.868 0.000 1.757 38 c CB -1.527 39.958 42.510 -1.708 0.000 1.962 38 c HN 0.533 nan 8.230 nan 0.000 0.499 39 N N 0.971 119.497 118.700 -0.290 0.000 2.331 39 N HA -0.011 4.729 4.740 -0.001 0.000 0.180 39 N C 1.772 177.196 175.510 -0.143 0.000 1.019 39 N CA 1.338 54.354 53.050 -0.056 0.000 0.881 39 N CB -0.284 38.249 38.487 0.075 0.000 0.972 39 N HN 0.553 nan 8.380 nan 0.000 0.435 40 A N 0.258 122.919 122.820 -0.265 0.000 1.930 40 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 40 A C 2.405 179.777 177.584 -0.353 0.000 1.176 40 A CA 0.731 52.613 52.037 -0.258 0.000 0.632 40 A CB -0.503 18.308 19.000 -0.315 0.000 0.819 40 A HN 0.068 nan 8.150 nan 0.000 0.445 41 V N -0.377 119.191 119.914 -0.577 0.000 2.407 41 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 41 V C 2.561 178.486 176.094 -0.282 0.000 1.055 41 V CA 1.972 63.962 62.300 -0.516 0.000 1.049 41 V CB -0.545 30.873 31.823 -0.675 0.000 0.662 41 V HN 0.367 nan 8.190 nan 0.000 0.455 42 V N -0.445 119.335 119.914 -0.222 0.000 2.307 42 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 42 V C 2.455 178.499 176.094 -0.084 0.000 1.045 42 V CA 2.124 64.359 62.300 -0.108 0.000 1.024 42 V CB -0.496 31.305 31.823 -0.037 0.000 0.651 42 V HN 0.605 nan 8.190 nan 0.000 0.449 43 E N 0.577 120.724 120.200 -0.087 0.000 2.118 43 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 43 E C 2.083 178.650 176.600 -0.056 0.000 0.992 43 E CA 1.622 57.989 56.400 -0.055 0.000 0.804 43 E CB -0.090 29.587 29.700 -0.038 0.000 0.741 43 E HN 0.725 nan 8.360 nan 0.000 0.458 44 S N -0.171 115.479 115.700 -0.084 0.000 2.650 44 S HA -0.023 4.446 4.470 -0.001 0.000 0.219 44 S C 0.514 175.076 174.600 -0.063 0.000 0.960 44 S CA 0.553 58.711 58.200 -0.070 0.000 0.925 44 S CB -0.234 62.911 63.200 -0.091 0.000 0.775 44 S HN 0.404 nan 8.310 nan 0.000 0.525 45 N N 0.434 119.097 118.700 -0.062 0.000 2.735 45 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 45 N C 0.730 176.204 175.510 -0.059 0.000 1.083 45 N CA 0.821 53.841 53.050 -0.050 0.000 0.703 45 N CB -1.428 37.039 38.487 -0.034 0.000 1.005 45 N HN 0.980 nan 8.380 nan 0.000 0.550 46 G N -3.028 105.721 108.800 -0.086 0.000 2.176 46 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.253 46 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.253 46 G C 0.865 175.717 174.900 -0.080 0.000 0.979 46 G CA 0.768 45.816 45.100 -0.087 0.000 0.641 46 G HN 0.449 nan 8.290 nan 0.000 0.530 47 T N -0.348 114.159 114.554 -0.077 0.000 2.985 47 T HA 0.192 4.541 4.350 -0.001 0.000 0.266 47 T C 1.018 175.681 174.700 -0.061 0.000 1.076 47 T CA 1.134 63.200 62.100 -0.057 0.000 1.135 47 T CB -0.034 68.809 68.868 -0.042 0.000 0.890 47 T HN 0.324 nan 8.240 nan 0.000 0.480 48 L N 2.864 124.024 121.223 -0.104 0.000 2.326 48 L HA 0.437 4.777 4.340 -0.001 0.000 0.278 48 L C 0.504 177.316 176.870 -0.096 0.000 1.092 48 L CA 0.150 54.923 54.840 -0.112 0.000 0.810 48 L CB 0.917 42.831 42.059 -0.242 0.000 1.153 48 L HN 0.168 nan 8.230 nan 0.000 0.439 49 T N 1.867 116.429 114.554 0.013 0.000 2.858 49 T HA 0.564 4.914 4.350 -0.001 0.000 0.285 49 T C -0.711 174.108 174.700 0.197 0.000 1.052 49 T CA -0.932 61.223 62.100 0.092 0.000 1.009 49 T CB 0.951 69.834 68.868 0.024 0.000 1.241 49 T HN 0.462 nan 8.240 nan 0.000 0.542 50 L N 1.812 123.078 121.223 0.071 0.000 2.265 50 L HA 0.510 4.850 4.340 -0.001 0.000 0.288 50 L C 1.153 177.895 176.870 -0.212 0.000 1.058 50 L CA 0.406 55.110 54.840 -0.227 0.000 0.809 50 L CB 0.951 42.751 42.059 -0.431 0.000 1.179 50 L HN 0.896 nan 8.230 nan 0.000 0.429 51 S N 2.982 118.536 115.700 -0.244 0.000 2.387 51 S HA 0.132 4.601 4.470 -0.001 0.000 0.221 51 S C -0.388 174.167 174.600 -0.074 0.000 1.041 51 S CA 1.013 59.136 58.200 -0.130 0.000 0.959 51 S CB -0.232 62.908 63.200 -0.099 0.000 0.843 51 S HN 0.894 nan 8.310 nan 0.000 0.488 52 H N -2.144 116.758 119.070 -0.280 0.000 2.951 52 H HA 0.481 5.037 4.556 -0.000 0.000 0.292 52 H C -1.550 173.570 175.328 -0.347 0.000 1.412 52 H CA -1.413 54.459 56.048 -0.292 0.000 1.206 52 H CB -0.391 29.320 29.762 -0.085 0.000 1.862 52 H HN -0.014 nan 8.280 nan 0.000 0.502 53 F N 0.990 120.990 119.950 0.083 0.000 2.382 53 F HA 0.622 5.149 4.527 0.000 0.000 0.331 53 F C 1.530 177.408 175.800 0.129 0.000 1.121 53 F CA 0.935 58.931 58.000 -0.006 0.000 1.183 53 F CB 0.870 39.840 39.000 -0.049 0.000 1.207 53 F HN 1.175 nan 8.300 nan 0.000 0.555 54 G N 1.431 110.338 108.800 0.178 0.000 2.525 54 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.685 54 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.685 54 G C -1.220 173.712 174.900 0.054 0.000 1.290 54 G CA -1.368 43.811 45.100 0.132 0.000 0.915 54 G HN 0.646 nan 8.290 nan 0.000 0.548 55 K N -0.703 119.741 120.400 0.074 0.000 2.258 55 K HA 0.508 4.827 4.320 -0.001 0.000 0.264 55 K C 0.866 177.528 176.600 0.105 0.000 1.007 55 K CA -0.256 56.063 56.287 0.053 0.000 0.941 55 K CB 0.634 33.183 32.500 0.081 0.000 0.966 55 K HN 0.644 nan 8.250 nan 0.000 0.480 56 c N 0.000 118.620 118.600 0.033 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 56 c CA 0.000 56.365 56.329 0.060 0.000 1.963 56 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568