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 2em7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCEECGK GFICRRDLYT HHMVHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.761 117.458 115.700 -0.004 0.000 2.536 2 S HA -0.147 4.320 4.470 -0.005 0.000 0.290 2 S C -0.317 174.279 174.600 -0.006 0.000 1.302 2 S CA 0.047 58.243 58.200 -0.005 0.000 1.037 2 S CB 0.905 64.102 63.200 -0.006 0.000 0.804 2 S HN -0.278 8.030 8.310 -0.004 0.000 0.506 3 S N 0.388 116.084 115.700 -0.007 0.000 2.525 3 S HA -0.142 4.324 4.470 -0.006 0.000 0.285 3 S C 0.600 175.194 174.600 -0.009 0.000 1.283 3 S CA 0.845 59.041 58.200 -0.007 0.000 1.072 3 S CB 0.412 63.607 63.200 -0.007 0.000 0.867 3 S HN 0.044 8.350 8.310 -0.006 0.000 0.492 4 G N 5.074 113.869 108.800 -0.009 0.000 2.883 4 G HA2 0.281 4.234 3.960 -0.012 0.000 0.285 4 G HA3 0.281 4.235 3.960 -0.011 0.000 0.285 4 G C -1.847 173.047 174.900 -0.010 0.000 1.526 4 G CA -0.132 44.962 45.100 -0.011 0.000 1.062 4 G HN 0.096 8.381 8.290 -0.008 0.000 0.550 5 S N 2.735 118.429 115.700 -0.011 0.000 2.595 5 S HA 0.170 4.634 4.470 -0.010 0.000 0.281 5 S C -0.393 174.200 174.600 -0.012 0.000 1.117 5 S CA -0.660 57.533 58.200 -0.011 0.000 0.873 5 S CB 1.778 64.973 63.200 -0.009 0.000 1.108 5 S HN -0.216 8.086 8.310 -0.013 0.000 0.477 6 S N 1.439 117.132 115.700 -0.012 0.000 2.516 6 S HA 0.063 4.524 4.470 -0.014 0.000 0.282 6 S C 0.313 174.906 174.600 -0.012 0.000 1.286 6 S CA 0.791 58.983 58.200 -0.013 0.000 1.066 6 S CB 0.047 63.240 63.200 -0.011 0.000 0.884 6 S HN 0.170 8.473 8.310 -0.010 0.000 0.491 7 G N 6.860 115.652 108.800 -0.014 0.000 3.141 7 G HA2 -0.057 3.895 3.960 -0.012 0.000 0.140 7 G HA3 -0.057 3.895 3.960 -0.013 0.000 0.140 7 G C -1.161 173.730 174.900 -0.016 0.000 1.162 7 G CA 0.726 45.817 45.100 -0.014 0.000 1.485 7 G HN 0.450 8.731 8.290 -0.016 0.000 0.713 8 T N 1.150 115.693 114.554 -0.017 0.000 2.868 8 T HA 0.094 4.433 4.350 -0.018 0.000 0.292 8 T C 0.809 175.495 174.700 -0.023 0.000 1.028 8 T CA -0.517 61.571 62.100 -0.020 0.000 1.059 8 T CB 0.822 69.677 68.868 -0.021 0.000 0.991 8 T HN -0.128 8.102 8.240 -0.017 0.000 0.531 9 G N -0.018 108.767 108.800 -0.025 0.000 2.390 9 G HA2 0.141 4.083 3.960 -0.029 0.000 0.270 9 G HA3 0.141 4.084 3.960 -0.028 0.000 0.270 9 G C -1.149 173.729 174.900 -0.036 0.000 1.211 9 G CA -0.431 44.651 45.100 -0.029 0.000 0.842 9 G HN 0.092 8.367 8.290 -0.024 0.000 0.519 10 E N 1.328 121.503 120.200 -0.041 0.000 2.234 10 E HA 0.115 4.436 4.350 -0.049 0.000 0.266 10 E C -0.398 176.166 176.600 -0.059 0.000 0.877 10 E CA -1.203 55.168 56.400 -0.048 0.000 0.758 10 E CB 1.511 31.184 29.700 -0.044 0.000 1.170 10 E HN -0.033 8.302 8.360 -0.041 0.000 0.415 11 K N 4.175 124.539 120.400 -0.060 0.000 2.485 11 K HA -0.025 4.262 4.320 -0.055 0.000 0.277 11 K C -0.453 176.084 176.600 -0.104 0.000 0.990 11 K CA -0.932 55.320 56.287 -0.059 0.000 0.994 11 K CB -0.279 32.202 32.500 -0.031 0.000 0.906 11 K HN 0.348 8.562 8.250 -0.061 0.000 0.488 12 P HA -0.065 4.161 4.420 -0.324 0.000 0.221 12 P C -1.066 175.894 177.300 -0.567 0.000 1.150 12 P CA 0.986 63.806 63.100 -0.467 0.000 0.800 12 P CB 0.695 31.959 31.700 -0.728 0.000 0.787 13 Y N -1.601 118.751 120.300 0.088 0.000 2.326 13 Y HA 0.180 4.785 4.550 0.091 0.000 0.329 13 Y C -1.931 174.064 175.900 0.158 0.000 0.973 13 Y CA -1.607 56.565 58.100 0.121 0.000 1.162 13 Y CB 1.417 39.970 38.460 0.155 0.000 1.147 13 Y HN -0.764 7.455 8.280 -0.053 0.030 0.456 14 K N 3.643 124.187 120.400 0.239 0.000 2.324 14 K HA 0.506 5.164 4.320 0.223 -0.204 0.253 14 K C -1.096 175.605 176.600 0.168 0.000 0.932 14 K CA -2.111 54.282 56.287 0.176 0.000 0.799 14 K CB 2.759 35.295 32.500 0.060 0.000 1.154 14 K HN -0.021 8.353 8.250 0.206 0.000 0.425 15 C N 7.021 126.453 119.300 0.219 0.000 2.590 15 C HA -0.046 4.478 4.460 0.106 0.000 0.411 15 C C 0.938 175.961 174.990 0.055 0.000 1.420 15 C CA 1.240 60.359 59.018 0.168 0.000 1.643 15 C CB 0.767 28.708 27.740 0.334 0.000 2.528 15 C HN 0.357 8.649 8.230 0.283 0.107 0.606 16 E N 6.496 126.674 120.200 -0.037 0.000 2.476 16 E HA -0.147 4.190 4.350 -0.022 0.000 0.191 16 E C -0.619 175.923 176.600 -0.097 0.000 1.064 16 E CA 1.866 58.231 56.400 -0.058 0.000 0.866 16 E CB 0.070 29.724 29.700 -0.078 0.000 0.952 16 E HN 0.649 8.956 8.360 -0.089 0.000 0.492 17 E N -1.397 118.707 120.200 -0.159 0.000 2.132 17 E HA -0.039 4.177 4.350 -0.224 0.000 0.193 17 E C 0.087 176.645 176.600 -0.069 0.000 0.951 17 E CA 1.373 57.587 56.400 -0.311 0.000 0.843 17 E CB 0.253 29.265 29.700 -1.146 0.000 0.807 17 E HN 0.106 8.307 8.360 -0.112 0.092 0.467 18 C N -4.485 114.887 119.300 0.120 0.000 2.478 18 C HA 0.472 5.034 4.460 0.170 0.000 0.397 18 C C 0.150 175.208 174.990 0.113 0.000 1.360 18 C CA -0.637 58.508 59.018 0.211 0.000 2.191 18 C CB 1.738 29.707 27.740 0.382 0.000 2.654 18 C HN 0.139 8.465 8.230 0.160 0.000 0.548 19 G N 0.793 109.655 108.800 0.102 0.000 2.468 19 G HA2 -0.277 3.854 3.960 0.036 0.000 0.143 19 G HA3 -0.277 3.697 3.960 0.024 0.000 0.143 19 G C -1.250 173.643 174.900 -0.011 0.000 1.065 19 G CA -0.301 44.823 45.100 0.039 0.000 0.776 19 G HN -0.128 8.254 8.290 0.154 0.000 0.486 20 K N 0.438 120.833 120.400 -0.010 0.000 2.240 20 K HA 0.212 4.376 4.320 -0.259 0.000 0.271 20 K C -0.395 175.967 176.600 -0.397 0.000 1.018 20 K CA -1.714 54.431 56.287 -0.235 0.000 0.874 20 K CB 1.499 33.842 32.500 -0.262 0.000 1.098 20 K HN -0.407 7.902 8.250 0.098 0.000 0.458 21 G N 2.157 110.654 108.800 -0.505 0.000 2.390 21 G HA2 0.461 4.455 3.960 -0.141 0.000 0.270 21 G HA3 0.461 4.270 3.960 -0.253 0.000 0.270 21 G C -1.602 172.881 174.900 -0.695 0.000 1.211 21 G CA -0.550 44.322 45.100 -0.381 0.000 0.842 21 G HN 0.323 8.352 8.290 -0.436 0.000 0.519 22 F N 1.893 121.878 119.950 0.059 0.000 2.578 22 F HA 0.400 4.957 4.527 0.049 0.000 0.311 22 F C -0.272 175.596 175.800 0.114 0.000 1.094 22 F CA -0.531 57.517 58.000 0.081 0.000 0.923 22 F CB 4.530 43.593 39.000 0.104 0.000 1.230 22 F HN 0.273 8.671 8.300 0.164 0.000 0.450 23 I N -2.069 118.663 120.570 0.270 0.000 3.428 23 I HA -0.043 4.211 4.170 0.139 0.000 0.286 23 I C -0.810 175.460 176.117 0.256 0.000 1.287 23 I CA 1.255 62.669 61.300 0.190 0.000 1.396 23 I CB 0.170 38.240 38.000 0.117 0.000 1.062 23 I HN 0.173 8.545 8.210 0.269 0.000 0.471 24 C N 0.557 120.044 119.300 0.312 0.000 2.431 24 C HA 0.180 4.803 4.460 0.272 0.000 0.321 24 C C 0.356 175.451 174.990 0.174 0.000 1.202 24 C CA -2.240 56.920 59.018 0.237 0.000 1.398 24 C CB 3.652 31.463 27.740 0.118 0.000 2.047 24 C HN -0.693 7.683 8.230 0.360 0.070 0.465 25 R N 8.343 128.801 120.500 -0.070 0.000 2.152 25 R HA -0.325 3.789 4.340 -0.376 0.000 0.232 25 R C 1.172 177.358 176.300 -0.189 0.000 1.117 25 R CA 3.197 59.006 56.100 -0.486 0.000 0.981 25 R CB -0.654 28.922 30.300 -1.206 0.000 0.870 25 R HN 0.654 8.912 8.270 -0.021 0.000 0.451 26 R N -0.896 119.506 120.500 -0.164 0.000 2.070 26 R HA -0.251 3.955 4.340 -0.223 0.000 0.233 26 R C 1.394 177.653 176.300 -0.069 0.000 1.137 26 R CA 3.254 59.272 56.100 -0.137 0.000 0.945 26 R CB -0.659 29.576 30.300 -0.108 0.000 0.845 26 R HN -0.516 7.647 8.270 -0.137 0.025 0.430 27 D N -1.210 119.137 120.400 -0.088 0.000 2.106 27 D HA -0.335 4.235 4.640 -0.116 0.000 0.191 27 D C 2.224 178.306 176.300 -0.364 0.000 0.997 27 D CA 3.512 57.404 54.000 -0.179 0.000 0.834 27 D CB -0.592 40.112 40.800 -0.160 0.000 0.956 27 D HN -0.370 7.967 8.370 -0.055 0.000 0.448 28 L N 0.275 121.228 121.223 -0.451 0.000 1.978 28 L HA -0.469 3.166 4.340 -1.174 0.000 0.218 28 L C 1.303 178.119 176.870 -0.089 0.000 1.075 28 L CA 3.326 57.888 54.840 -0.464 0.000 0.767 28 L CB -0.431 41.607 42.059 -0.035 0.000 0.890 28 L HN -0.679 7.389 8.230 -0.270 0.000 0.434 29 Y N -2.770 117.452 120.300 -0.131 0.000 2.069 29 Y HA -0.469 4.082 4.550 0.002 0.000 0.278 29 Y C 3.065 178.976 175.900 0.018 0.000 1.175 29 Y CA 3.511 61.592 58.100 -0.032 0.000 1.134 29 Y CB -0.665 37.763 38.460 -0.054 0.000 0.965 29 Y HN -0.588 7.886 8.280 0.324 0.000 0.498 30 T N 1.849 116.475 114.554 0.119 0.000 2.653 30 T HA -0.530 3.860 4.350 0.067 0.000 0.268 30 T C 1.967 176.697 174.700 0.050 0.000 1.035 30 T CA 5.485 67.618 62.100 0.056 0.000 1.154 30 T CB -0.135 68.736 68.868 0.005 0.000 0.862 30 T HN -0.383 7.914 8.240 0.094 0.000 0.441 31 H N 1.303 120.336 119.070 -0.061 0.000 2.421 31 H HA -0.309 4.235 4.556 -0.020 0.000 0.298 31 H C 1.676 177.059 175.328 0.092 0.000 1.087 31 H CA 2.626 58.663 56.048 -0.019 0.000 1.330 31 H CB -0.035 29.691 29.762 -0.060 0.000 1.388 31 H HN -0.297 7.997 8.280 0.024 0.000 0.526 32 H N 0.350 119.338 119.070 -0.137 0.000 2.518 32 H HA -0.305 4.243 4.556 -0.013 0.000 0.294 32 H C 1.420 176.670 175.328 -0.130 0.000 1.083 32 H CA 2.058 58.040 56.048 -0.110 0.000 1.264 32 H CB -0.272 29.425 29.762 -0.108 0.000 1.370 32 H HN -0.265 7.971 8.280 0.172 0.147 0.560 33 M N -2.500 117.014 119.600 -0.143 0.000 2.086 33 M HA -0.403 3.966 4.480 -0.184 0.000 0.261 33 M C 2.259 178.433 176.300 -0.210 0.000 1.067 33 M CA 4.018 59.218 55.300 -0.167 0.000 1.116 33 M CB 0.417 32.962 32.600 -0.092 0.000 1.348 33 M HN -0.207 7.850 8.290 -0.075 0.188 0.407 34 V N -6.654 113.090 119.914 -0.283 0.000 3.026 34 V HA -0.308 3.696 4.120 -0.192 0.000 0.265 34 V C 1.234 177.125 176.094 -0.338 0.000 1.121 34 V CA 2.540 64.659 62.300 -0.301 0.000 1.142 34 V CB -1.343 30.274 31.823 -0.342 0.000 0.730 34 V HN -0.338 7.659 8.190 -0.323 0.000 0.503 35 H N -1.778 117.144 119.070 -0.247 0.000 2.520 35 H HA 0.209 4.701 4.556 -0.105 0.000 0.279 35 H C 1.236 176.442 175.328 -0.204 0.000 0.990 35 H CA 2.316 58.259 56.048 -0.176 0.000 1.288 35 H CB 0.837 30.547 29.762 -0.085 0.000 1.446 35 H HN -0.441 7.465 8.280 -0.286 0.203 0.538 36 T N -3.666 110.781 114.554 -0.178 0.000 3.317 36 T HA -0.003 4.254 4.350 -0.154 0.000 0.250 36 T C 0.678 175.317 174.700 -0.102 0.000 1.106 36 T CA 0.658 62.653 62.100 -0.175 0.000 0.986 36 T CB -0.611 68.115 68.868 -0.236 0.000 1.010 36 T HN -0.472 7.507 8.240 -0.234 0.122 0.560 37 G N 1.013 109.765 108.800 -0.081 0.000 4.803 37 G HA2 0.058 3.987 3.960 -0.051 0.000 0.266 37 G HA3 0.058 3.978 3.960 -0.066 0.000 0.266 37 G C -0.423 174.453 174.900 -0.039 0.000 1.111 37 G CA -0.194 44.871 45.100 -0.059 0.000 0.874 37 G HN -0.399 7.721 8.290 -0.082 0.121 0.555 38 E N 0.350 120.537 120.200 -0.022 0.000 2.485 38 E HA -0.209 4.141 4.350 0.001 0.000 0.266 38 E C 0.062 176.657 176.600 -0.008 0.000 1.137 38 E CA 1.202 57.600 56.400 -0.004 0.000 1.010 38 E CB 0.630 30.336 29.700 0.011 0.000 0.986 38 E HN -0.094 8.252 8.360 -0.022 0.000 0.460 39 K N 0.045 120.444 120.400 -0.002 0.000 2.687 39 K HA 0.395 4.711 4.320 -0.006 0.000 0.197 39 K C -1.606 174.994 176.600 0.001 0.000 1.049 39 K CA -2.131 54.154 56.287 -0.003 0.000 1.030 39 K CB -0.469 32.028 32.500 -0.005 0.000 1.261 39 K HN 0.137 8.390 8.250 0.004 0.000 0.565 40 P HA -0.031 4.392 4.420 0.005 0.000 0.239 40 P C -0.653 176.648 177.300 0.002 0.000 1.184 40 P CA 0.483 63.585 63.100 0.003 0.000 0.760 40 P CB 0.262 31.963 31.700 0.002 0.000 0.884 41 S N 0.989 116.689 115.700 0.000 0.000 2.457 41 S HA 0.212 4.682 4.470 0.000 0.000 0.216 41 S C -0.711 173.889 174.600 0.000 0.000 1.392 41 S CA -0.459 57.741 58.200 -0.000 0.000 1.102 41 S CB -0.691 62.508 63.200 -0.002 0.000 1.114 41 S HN -0.278 7.935 8.310 -0.001 0.096 0.484 42 G N 2.157 110.958 108.800 0.001 0.000 2.342 42 G HA2 0.256 4.216 3.960 0.001 0.000 0.297 42 G HA3 0.256 4.217 3.960 0.002 0.000 0.297 42 G C -2.294 172.608 174.900 0.003 0.000 1.313 42 G CA 0.070 45.171 45.100 0.002 0.000 0.830 42 G HN -0.837 7.454 8.290 0.002 0.000 0.506 43 P HA -0.026 4.396 4.420 0.004 0.000 0.234 43 P C 0.216 177.520 177.300 0.006 0.000 1.167 43 P CA 0.709 63.811 63.100 0.004 0.000 0.763 43 P CB 0.144 31.846 31.700 0.004 0.000 0.835 44 S N 0.884 116.588 115.700 0.007 0.000 2.408 44 S HA -0.293 4.183 4.470 0.011 0.000 0.241 44 S C 0.395 175.001 174.600 0.010 0.000 1.080 44 S CA 1.866 60.072 58.200 0.010 0.000 1.109 44 S CB 0.046 63.252 63.200 0.011 0.000 0.966 44 S HN 0.106 8.335 8.310 0.006 0.085 0.449 45 S N -1.205 114.500 115.700 0.008 0.000 3.549 45 S HA -0.303 4.171 4.470 0.007 0.000 0.366 45 S C -0.292 174.314 174.600 0.010 0.000 1.012 45 S CA 0.682 58.886 58.200 0.008 0.000 1.141 45 S CB -0.872 62.332 63.200 0.007 0.000 0.910 45 S HN -0.270 8.039 8.310 0.007 0.006 0.471 46 G N 0.000 108.807 108.800 0.012 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 46 G CA 0.000 45.108 45.100 0.014 0.000 0.502 46 G HN 0.000 8.288 8.290 0.012 0.009 0.925