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 2eqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEQA PGTAPCSRGS SWSADLDKCM DCASCRARPH SDFCLGCAAA 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.033 115.667 115.700 0.000 0.000 2.811 2 S HA 0.322 4.792 4.470 0.000 0.000 0.237 2 S C -0.036 174.564 174.600 0.000 0.000 1.038 2 S CA 0.269 58.469 58.200 0.000 0.000 0.881 2 S CB 0.869 64.070 63.200 0.000 0.000 0.815 2 S HN -0.181 8.130 8.310 0.000 0.000 0.582 3 S N 0.910 116.611 115.700 0.000 0.000 2.532 3 S HA 0.170 4.640 4.470 -0.000 0.000 0.299 3 S C -0.764 173.836 174.600 0.000 0.000 1.105 3 S CA 0.161 58.362 58.200 0.000 0.000 1.018 3 S CB 0.301 63.501 63.200 0.000 0.000 1.021 3 S HN -0.392 7.918 8.310 0.000 0.000 0.483 4 G N 4.062 112.862 108.800 0.001 0.000 3.678 4 G HA2 0.108 4.069 3.960 0.001 0.000 0.235 4 G HA3 0.108 4.069 3.960 0.001 0.000 0.235 4 G C -0.216 174.685 174.900 0.001 0.000 3.905 4 G CA 0.054 45.154 45.100 0.001 0.000 0.513 4 G HN 0.234 8.525 8.290 0.000 0.000 0.266 5 S N 1.255 116.955 115.700 0.001 0.000 2.591 5 S HA -0.059 4.412 4.470 0.002 0.000 0.235 5 S C 1.112 175.714 174.600 0.002 0.000 1.074 5 S CA 0.275 58.476 58.200 0.001 0.000 0.925 5 S CB 0.663 63.864 63.200 0.000 0.000 0.818 5 S HN 0.202 8.513 8.310 0.001 0.000 0.535 6 S N 1.772 117.474 115.700 0.003 0.000 2.336 6 S HA -0.041 4.432 4.470 0.006 0.000 0.216 6 S C -0.200 174.403 174.600 0.005 0.000 1.032 6 S CA 0.768 58.971 58.200 0.005 0.000 0.973 6 S CB 0.510 63.713 63.200 0.005 0.000 0.888 6 S HN -0.151 8.160 8.310 0.002 0.000 0.455 7 G N 0.393 109.195 108.800 0.004 0.000 2.660 7 G HA2 -0.338 3.624 3.960 0.003 0.000 0.215 7 G HA3 -0.338 3.624 3.960 0.003 0.000 0.215 7 G C -1.417 173.485 174.900 0.004 0.000 1.345 7 G CA -0.568 44.534 45.100 0.004 0.000 0.877 7 G HN -0.465 7.827 8.290 0.003 0.000 0.549 8 E N 2.014 122.216 120.200 0.003 0.000 1.795 8 E HA -0.163 4.189 4.350 0.004 0.000 0.261 8 E C -0.606 175.996 176.600 0.004 0.000 1.238 8 E CA -0.353 56.049 56.400 0.003 0.000 1.001 8 E CB -0.398 29.302 29.700 0.001 0.000 1.065 8 E HN 0.085 8.447 8.360 0.002 0.000 0.418 9 Q N 2.018 121.822 119.800 0.007 0.000 2.372 9 Q HA -0.430 3.919 4.340 0.015 0.000 0.333 9 Q C -0.364 175.640 176.000 0.007 0.000 1.285 9 Q CA 0.609 56.417 55.803 0.010 0.000 0.983 9 Q CB -1.229 27.515 28.738 0.009 0.000 1.229 9 Q HN 0.113 8.368 8.270 0.008 0.020 0.442 10 A N 0.641 123.465 122.820 0.007 0.000 1.852 10 A HA -0.272 4.049 4.320 0.000 0.000 0.217 10 A C -1.441 176.145 177.584 0.003 0.000 1.215 10 A CA 3.838 55.878 52.037 0.004 0.000 0.641 10 A CB -1.487 17.516 19.000 0.005 0.000 0.838 10 A HN 0.318 8.468 8.150 0.008 0.005 0.450 11 P HA -0.033 4.391 4.420 0.007 0.000 0.239 11 P C 0.194 177.500 177.300 0.010 0.000 1.184 11 P CA 0.137 63.247 63.100 0.017 0.000 0.760 11 P CB -0.216 31.508 31.700 0.040 0.000 0.884 12 G N 1.028 109.832 108.800 0.007 0.000 2.771 12 G HA2 -0.264 3.709 3.960 0.022 0.000 0.214 12 G HA3 -0.264 3.767 3.960 0.000 -0.071 0.214 12 G C 0.442 175.316 174.900 -0.043 0.000 1.331 12 G CA 1.457 46.556 45.100 -0.001 0.000 0.812 12 G HN -0.367 7.679 8.290 0.008 0.249 0.628 13 T N 2.030 116.557 114.554 -0.044 0.000 2.668 13 T HA -0.238 4.062 4.350 -0.084 0.000 0.262 13 T C 0.231 174.879 174.700 -0.086 0.000 1.045 13 T CA 1.963 64.022 62.100 -0.067 0.000 1.152 13 T CB 0.238 69.078 68.868 -0.047 0.000 0.864 13 T HN -0.101 8.122 8.240 -0.029 0.000 0.419 14 A N 1.997 124.782 122.820 -0.059 0.000 2.520 14 A HA -0.028 4.255 4.320 -0.061 0.000 0.235 14 A C -1.492 176.047 177.584 -0.075 0.000 1.065 14 A CA -1.454 50.549 52.037 -0.057 0.000 0.764 14 A CB -0.369 18.612 19.000 -0.032 0.000 1.002 14 A HN -0.092 8.032 8.150 -0.042 0.000 0.502 15 P HA 0.036 4.365 4.420 -0.152 0.000 0.296 15 P C -1.289 175.999 177.300 -0.020 0.000 1.295 15 P CA -0.888 62.161 63.100 -0.084 0.000 0.754 15 P CB 0.639 32.297 31.700 -0.070 0.000 1.311 16 C N -1.437 117.874 119.300 0.019 0.000 2.388 16 C HA 0.153 4.646 4.460 0.056 0.000 0.362 16 C C 0.327 175.342 174.990 0.041 0.000 1.266 16 C CA -0.922 58.131 59.018 0.059 0.000 2.028 16 C CB 1.359 29.168 27.740 0.116 0.000 2.440 16 C HN -0.149 8.089 8.230 0.013 0.000 0.547 17 S N 2.790 118.511 115.700 0.036 0.000 2.585 17 S HA -0.131 4.352 4.470 0.021 0.000 0.273 17 S C 0.139 174.760 174.600 0.035 0.000 1.339 17 S CA -0.307 57.910 58.200 0.028 0.000 1.028 17 S CB 0.928 64.141 63.200 0.022 0.000 0.906 17 S HN 0.207 8.540 8.310 0.038 0.000 0.528 18 R N 4.476 124.993 120.500 0.028 0.000 2.614 18 R HA -0.361 4.000 4.340 0.035 0.000 0.335 18 R C 0.910 177.232 176.300 0.035 0.000 0.859 18 R CA 2.252 58.370 56.100 0.031 0.000 1.123 18 R CB -0.652 29.662 30.300 0.023 0.000 0.887 18 R HN 0.340 8.623 8.270 0.022 0.000 0.407 19 G N 4.396 113.224 108.800 0.046 0.000 3.033 19 G HA2 -0.234 3.755 3.960 0.048 0.000 0.196 19 G HA3 -0.234 3.752 3.960 0.042 0.000 0.196 19 G C -0.772 174.171 174.900 0.071 0.000 1.078 19 G CA -0.354 44.776 45.100 0.050 0.000 0.805 19 G HN 0.296 8.617 8.290 0.052 0.000 0.472 20 S N 1.826 117.570 115.700 0.074 0.000 2.654 20 S HA 0.595 5.233 4.470 0.102 -0.107 0.283 20 S C -1.167 173.513 174.600 0.133 0.000 1.180 20 S CA -0.471 57.785 58.200 0.092 0.000 1.021 20 S CB 1.917 65.155 63.200 0.063 0.000 1.018 20 S HN -0.028 8.320 8.310 0.063 0.000 0.532 21 S N 1.083 116.892 115.700 0.182 0.000 2.526 21 S HA 0.297 4.898 4.470 0.217 0.000 0.293 21 S C -1.790 172.967 174.600 0.262 0.000 1.092 21 S CA -1.644 56.704 58.200 0.246 0.000 0.980 21 S CB 2.414 65.798 63.200 0.307 0.000 1.048 21 S HN 0.621 9.029 8.310 0.164 0.000 0.483 22 W N 5.019 126.367 121.300 0.080 0.000 2.210 22 W HA -0.043 4.620 4.660 0.005 0.000 0.330 22 W C -1.977 174.600 176.519 0.097 0.000 1.334 22 W CA 0.108 57.482 57.345 0.049 0.000 1.227 22 W CB 1.066 30.549 29.460 0.038 0.000 1.178 22 W HN 0.544 8.967 8.180 0.405 0.000 0.560 23 S N 6.242 121.456 115.700 -0.812 0.000 2.667 23 S HA 0.275 4.618 4.470 -0.213 0.000 0.304 23 S C 0.079 174.143 174.600 -0.893 0.000 1.135 23 S CA -2.530 55.316 58.200 -0.590 0.000 1.125 23 S CB 1.193 64.131 63.200 -0.437 0.000 0.996 23 S HN 0.267 7.736 8.310 -1.209 0.116 0.474 24 A N 8.882 131.360 122.820 -0.569 0.000 1.908 24 A HA -0.287 3.824 4.320 -0.348 0.000 0.218 24 A C 1.833 179.293 177.584 -0.206 0.000 1.181 24 A CA 3.142 54.997 52.037 -0.302 0.000 0.627 24 A CB -0.504 18.484 19.000 -0.021 0.000 0.818 24 A HN 0.862 8.809 8.150 -0.339 0.000 0.445 25 D N -1.114 119.195 120.400 -0.151 0.000 2.123 25 D HA -0.220 4.384 4.640 -0.060 0.000 0.196 25 D C 0.550 176.774 176.300 -0.128 0.000 0.992 25 D CA 2.497 56.442 54.000 -0.092 0.000 0.833 25 D CB -0.134 40.642 40.800 -0.039 0.000 0.954 25 D HN 0.415 8.696 8.370 -0.133 0.009 0.455 26 L N -2.871 118.223 121.223 -0.216 0.000 2.667 26 L HA 0.211 4.463 4.340 -0.146 0.000 0.232 26 L C -0.723 175.968 176.870 -0.299 0.000 1.138 26 L CA -0.552 54.154 54.840 -0.223 0.000 0.921 26 L CB 0.011 41.925 42.059 -0.241 0.000 1.180 26 L HN -0.502 7.471 8.230 -0.271 0.094 0.487 27 D N -1.489 118.678 120.400 -0.388 0.000 2.782 27 D HA -0.396 3.985 4.640 -0.442 -0.005 0.231 27 D C -1.557 174.419 176.300 -0.539 0.000 1.163 27 D CA 1.720 55.496 54.000 -0.373 0.000 0.680 27 D CB -0.902 39.877 40.800 -0.035 0.000 1.062 27 D HN -0.270 7.655 8.370 -0.364 0.227 0.425 28 K N -6.525 113.302 120.400 -0.955 0.000 2.556 28 K HA 0.274 4.547 4.320 -0.079 0.000 0.274 28 K C -1.637 174.638 176.600 -0.542 0.000 0.966 28 K CA -1.793 54.183 56.287 -0.517 0.000 0.865 28 K CB 3.062 35.442 32.500 -0.199 0.000 1.444 28 K HN -0.150 7.459 8.250 -1.025 0.026 0.433 29 C N 0.347 119.646 119.300 -0.002 0.000 2.415 29 C HA 0.563 5.195 4.460 -0.010 -0.178 0.369 29 C C -0.463 174.433 174.990 -0.156 0.000 1.279 29 C CA -1.405 57.641 59.018 0.046 0.000 1.886 29 C CB 0.472 28.374 27.740 0.270 0.000 2.468 29 C HN 0.333 8.690 8.230 0.212 0.000 0.553 30 M N 3.790 123.180 119.600 -0.350 0.000 2.367 30 M HA 0.170 4.438 4.480 -0.353 0.000 0.339 30 M C -0.680 175.531 176.300 -0.147 0.000 1.177 30 M CA -1.238 53.781 55.300 -0.468 0.000 1.068 30 M CB 1.470 33.247 32.600 -1.372 0.000 1.602 30 M HN 0.773 8.845 8.290 -0.364 0.000 0.457 31 D N 1.291 121.646 120.400 -0.074 0.000 2.253 31 D HA 0.128 4.790 4.640 0.037 0.000 0.249 31 D C 1.679 178.025 176.300 0.076 0.000 1.049 31 D CA -0.517 53.493 54.000 0.017 0.000 0.929 31 D CB 2.131 42.934 40.800 0.005 0.000 1.176 31 D HN 0.194 8.496 8.370 -0.113 0.000 0.437 32 C N 4.382 123.734 119.300 0.087 0.000 2.398 32 C HA -0.406 4.133 4.460 0.133 0.000 0.279 32 C C 1.861 176.897 174.990 0.076 0.000 1.250 32 C CA 4.398 63.472 59.018 0.094 0.000 1.786 32 C CB -0.331 27.446 27.740 0.061 0.000 2.018 32 C HN 0.441 8.714 8.230 0.071 0.000 0.494 33 A N -1.440 121.411 122.820 0.052 0.000 2.104 33 A HA -0.318 4.020 4.320 0.031 0.000 0.223 33 A C 1.538 179.152 177.584 0.050 0.000 1.164 33 A CA 2.714 54.774 52.037 0.038 0.000 0.659 33 A CB -0.708 18.306 19.000 0.023 0.000 0.808 33 A HN 0.431 8.959 8.150 0.044 -0.352 0.465 34 S N -2.623 113.128 115.700 0.083 0.000 2.441 34 S HA -0.012 4.506 4.470 0.080 0.000 0.224 34 S C 1.481 176.166 174.600 0.142 0.000 1.043 34 S CA 2.565 60.836 58.200 0.119 0.000 0.948 34 S CB 0.572 63.863 63.200 0.152 0.000 0.810 34 S HN 0.507 8.689 8.310 0.095 0.185 0.504 35 C N 3.104 122.497 119.300 0.154 0.000 2.435 35 C HA 0.173 4.900 4.460 0.035 -0.246 0.279 35 C C 1.914 176.910 174.990 0.011 0.000 1.321 35 C CA 1.074 60.132 59.018 0.066 0.000 1.752 35 C CB 0.256 28.030 27.740 0.057 0.000 1.959 35 C HN -0.188 8.043 8.230 0.179 0.106 0.500 36 R N 0.476 120.990 120.500 0.023 0.000 2.083 36 R HA -0.323 4.011 4.340 -0.009 0.000 0.237 36 R C 1.328 177.623 176.300 -0.008 0.000 1.137 36 R CA 2.723 58.825 56.100 0.003 0.000 0.951 36 R CB -1.082 29.225 30.300 0.011 0.000 0.851 36 R HN 0.358 8.640 8.270 0.045 0.015 0.434 37 A N -1.604 121.219 122.820 0.006 0.000 2.081 37 A HA 0.026 4.342 4.320 -0.007 0.000 0.214 37 A C -0.213 177.369 177.584 -0.005 0.000 1.158 37 A CA 0.653 52.692 52.037 0.002 0.000 0.724 37 A CB 1.081 20.090 19.000 0.015 0.000 0.826 37 A HN 0.063 8.227 8.150 0.022 0.000 0.463 38 R N -3.023 117.477 120.500 0.001 0.000 2.547 38 R HA 0.492 4.816 4.340 -0.026 0.000 0.280 38 R C -2.040 174.219 176.300 -0.069 0.000 1.630 38 R CA -3.327 52.769 56.100 -0.007 0.000 1.470 38 R CB 0.461 30.798 30.300 0.062 0.000 1.178 38 R HN -0.383 7.676 8.270 0.017 0.221 0.591 39 P HA -0.022 4.371 4.420 -0.161 -0.070 0.234 39 P C -1.166 175.980 177.300 -0.258 0.000 1.167 39 P CA 0.622 63.584 63.100 -0.229 0.000 0.763 39 P CB 0.084 31.617 31.700 -0.277 0.000 0.835 40 H N -1.564 117.454 119.070 -0.087 0.000 2.708 40 H HA 0.106 4.602 4.556 -0.100 0.000 0.309 40 H C -0.837 174.391 175.328 -0.165 0.000 1.084 40 H CA -1.111 54.877 56.048 -0.099 0.000 1.165 40 H CB -1.161 28.567 29.762 -0.056 0.000 1.388 40 H HN -0.014 8.088 8.280 -0.157 0.085 0.553 41 S N -0.716 114.848 115.700 -0.228 0.000 2.537 41 S HA 0.006 4.238 4.470 -0.397 0.000 0.275 41 S C 0.506 174.746 174.600 -0.600 0.000 1.272 41 S CA -1.026 56.798 58.200 -0.626 0.000 1.050 41 S CB 1.294 63.672 63.200 -1.370 0.000 0.961 41 S HN -0.753 7.296 8.310 -0.236 0.120 0.496 42 D N 3.951 124.064 120.400 -0.479 0.000 2.271 42 D HA -0.155 4.373 4.640 -0.186 0.000 0.206 42 D C 1.005 177.186 176.300 -0.197 0.000 0.967 42 D CA 1.972 55.836 54.000 -0.227 0.000 0.867 42 D CB 0.167 40.930 40.800 -0.062 0.000 0.960 42 D HN 0.508 8.647 8.370 -0.385 0.000 0.509 43 F N -5.663 114.269 119.950 -0.030 0.000 2.365 43 F HA -0.014 4.549 4.527 -0.040 -0.059 0.300 43 F C -0.047 175.757 175.800 0.007 0.000 1.090 43 F CA 1.440 59.420 58.000 -0.034 0.000 1.408 43 F CB -0.870 38.087 39.000 -0.073 0.000 1.060 43 F HN -0.059 7.792 8.300 -0.748 0.000 0.534 44 C N -2.992 116.117 119.300 -0.317 0.000 2.935 44 C HA 0.122 4.604 4.460 0.037 0.000 0.308 44 C C 0.886 175.806 174.990 -0.117 0.000 1.263 44 C CA 0.640 59.582 59.018 -0.127 0.000 1.738 44 C CB 0.442 28.081 27.740 -0.169 0.000 2.237 44 C HN -0.629 7.046 8.230 -0.864 0.036 0.600 45 L N 1.818 122.935 121.223 -0.176 0.000 2.084 45 L HA -0.086 4.205 4.340 -0.081 0.000 0.202 45 L C 1.135 177.976 176.870 -0.049 0.000 1.074 45 L CA 2.367 57.145 54.840 -0.102 0.000 0.757 45 L CB 0.123 42.115 42.059 -0.112 0.000 0.918 45 L HN -0.568 7.396 8.230 -0.291 0.092 0.444 46 G N -1.996 106.780 108.800 -0.041 0.000 2.471 46 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.219 46 G HA3 -0.259 3.704 3.960 0.006 0.000 0.219 46 G C 0.676 175.591 174.900 0.024 0.000 1.125 46 G CA 1.582 46.680 45.100 -0.002 0.000 0.775 46 G HN 0.043 8.176 8.290 -0.071 0.114 0.548 47 C N -0.951 118.370 119.300 0.035 0.000 2.505 47 C HA -0.046 4.458 4.460 0.073 0.000 0.279 47 C C -0.225 174.789 174.990 0.041 0.000 1.316 47 C CA 0.454 59.509 59.018 0.063 0.000 1.720 47 C CB -0.025 27.777 27.740 0.103 0.000 2.050 47 C HN -0.355 7.852 8.230 0.017 0.034 0.493 48 A N -0.311 122.523 122.820 0.022 0.000 2.340 48 A HA 0.057 4.391 4.320 0.022 0.000 0.268 48 A C -0.250 177.339 177.584 0.007 0.000 1.100 48 A CA -0.227 51.818 52.037 0.014 0.000 0.803 48 A CB 1.058 20.061 19.000 0.004 0.000 1.043 48 A HN -0.689 7.468 8.150 0.011 0.000 0.488 49 A N 1.804 124.629 122.820 0.008 0.000 1.896 49 A HA -0.280 4.045 4.320 0.008 0.000 0.220 49 A C 0.257 177.841 177.584 0.000 0.000 1.206 49 A CA 2.042 54.083 52.037 0.006 0.000 0.647 49 A CB -0.433 18.571 19.000 0.006 0.000 0.828 49 A HN 0.362 8.519 8.150 0.011 0.000 0.455 50 A N 0.000 122.817 122.820 -0.004 0.000 0.000 50 A HA 0.000 4.316 4.320 -0.007 0.000 0.000 50 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 50 A CB 0.000 18.994 19.000 -0.009 0.000 0.000 50 A HN 0.000 8.148 8.150 -0.003 0.000 0.000