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 3g4s_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.268 176.300 -0.053 0.000 0.893 4 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 4 R CB 0.000 30.222 30.300 -0.131 0.000 0.687 5 E N 0.851 121.016 120.200 -0.058 0.000 2.227 5 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 5 E C -1.096 175.491 176.600 -0.021 0.000 0.907 5 E CA -0.687 55.698 56.400 -0.026 0.000 0.786 5 E CB 1.946 31.636 29.700 -0.018 0.000 1.191 5 E HN 0.544 nan 8.360 nan 0.000 0.411 6 C N 3.812 123.125 119.300 0.022 0.000 2.648 6 C HA 0.076 4.536 4.460 -0.000 0.000 0.415 6 C C 0.629 175.646 174.990 0.045 0.000 1.366 6 C CA -0.246 58.807 59.018 0.058 0.000 1.756 6 C CB -0.748 27.065 27.740 0.120 0.000 2.549 6 C HN 0.713 nan 8.230 nan 0.000 0.597 7 D N 2.768 123.188 120.400 0.033 0.000 2.358 7 D HA 0.062 4.702 4.640 -0.000 0.000 0.241 7 D C 0.501 176.835 176.300 0.056 0.000 1.094 7 D CA 0.884 54.893 54.000 0.014 0.000 0.907 7 D CB -0.016 40.784 40.800 0.000 0.000 0.893 7 D HN 0.850 nan 8.370 nan 0.000 0.528 8 Y N -1.285 118.978 120.300 -0.061 0.000 3.116 8 Y HA 0.067 4.617 4.550 -0.000 0.000 0.220 8 Y C 1.877 177.778 175.900 0.003 0.000 0.965 8 Y CA 0.037 58.140 58.100 0.005 0.000 1.476 8 Y CB -0.214 38.324 38.460 0.130 0.000 1.493 8 Y HN 0.063 nan 8.280 nan 0.000 0.423 9 C N 0.615 120.006 119.300 0.151 0.000 2.512 9 C HA 0.401 4.861 4.460 -0.000 0.000 0.276 9 C C 1.850 176.826 174.990 -0.023 0.000 1.368 9 C CA 1.418 60.438 59.018 0.004 0.000 1.755 9 C CB -1.065 26.786 27.740 0.185 0.000 2.008 9 C HN 1.024 nan 8.230 nan 0.000 0.511 10 G N 1.063 109.877 108.800 0.023 0.000 2.141 10 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 10 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 10 G C 0.098 175.016 174.900 0.029 0.000 0.982 10 G CA 0.625 45.728 45.100 0.005 0.000 0.662 10 G HN 0.901 nan 8.290 nan 0.000 0.527 11 T N -0.288 114.306 114.554 0.067 0.000 2.907 11 T HA 0.474 4.824 4.350 -0.000 0.000 0.298 11 T C -0.215 174.522 174.700 0.061 0.000 1.017 11 T CA -0.488 61.659 62.100 0.078 0.000 1.118 11 T CB 1.921 70.863 68.868 0.123 0.000 0.948 11 T HN 0.101 nan 8.240 nan 0.000 0.531 12 D N 2.715 123.143 120.400 0.047 0.000 2.367 12 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 12 D C 0.570 176.894 176.300 0.041 0.000 1.300 12 D CA 0.031 54.050 54.000 0.033 0.000 0.959 12 D CB 0.193 41.007 40.800 0.024 0.000 1.064 12 D HN 0.525 nan 8.370 nan 0.000 0.509 13 I N 1.593 122.187 120.570 0.039 0.000 2.618 13 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 13 I C 1.088 177.224 176.117 0.033 0.000 1.146 13 I CA -0.096 61.232 61.300 0.048 0.000 1.425 13 I CB 0.394 38.423 38.000 0.049 0.000 1.383 13 I HN 0.143 nan 8.210 nan 0.000 0.562 14 E N 9.387 129.610 120.200 0.039 0.000 2.316 14 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 14 E C -2.239 174.378 176.600 0.028 0.000 1.029 14 E CA -1.734 54.684 56.400 0.030 0.000 0.871 14 E CB 0.605 30.324 29.700 0.033 0.000 1.022 14 E HN 0.241 nan 8.360 nan 0.000 0.418 15 P HA 0.131 nan 4.420 nan 0.000 0.271 15 P C 0.219 177.533 177.300 0.023 0.000 1.220 15 P CA 0.447 63.558 63.100 0.017 0.000 0.768 15 P CB 0.907 32.613 31.700 0.009 0.000 0.848 16 G N 1.961 110.779 108.800 0.030 0.000 2.130 16 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 16 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 16 G C -0.168 174.755 174.900 0.038 0.000 0.999 16 G CA -0.085 45.034 45.100 0.032 0.000 0.686 16 G HN 0.702 nan 8.290 nan 0.000 0.515 17 T N -0.479 114.103 114.554 0.048 0.000 3.170 17 T HA 0.776 5.126 4.350 -0.000 0.000 0.315 17 T C 0.192 174.939 174.700 0.078 0.000 0.967 17 T CA 0.329 62.462 62.100 0.055 0.000 1.024 17 T CB 1.684 70.581 68.868 0.049 0.000 1.018 17 T HN 2.006 nan 8.240 nan 0.000 0.449 18 G N 1.653 110.508 108.800 0.091 0.000 2.353 18 G HA2 0.439 4.399 3.960 -0.000 0.000 0.308 18 G HA3 0.439 4.399 3.960 -0.000 0.000 0.308 18 G C -1.326 173.661 174.900 0.145 0.000 1.418 18 G CA -0.836 44.343 45.100 0.131 0.000 0.966 18 G HN 0.651 nan 8.290 nan 0.000 0.638 19 T N 0.874 115.544 114.554 0.194 0.000 2.861 19 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 19 T C -0.030 174.801 174.700 0.219 0.000 1.003 19 T CA -0.441 61.775 62.100 0.193 0.000 0.977 19 T CB 1.686 70.662 68.868 0.179 0.000 0.996 19 T HN 0.702 nan 8.240 nan 0.000 0.448 20 M N 4.481 124.158 119.600 0.129 0.000 2.036 20 M HA 0.493 4.973 4.480 -0.000 0.000 0.337 20 M C -1.603 174.731 176.300 0.056 0.000 1.012 20 M CA -0.879 54.384 55.300 -0.063 0.000 0.962 20 M CB 0.208 32.738 32.600 -0.116 0.000 1.423 20 M HN 0.609 nan 8.290 nan 0.000 0.405 21 F N 6.039 125.965 119.950 -0.040 0.000 2.411 21 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 21 F C -1.028 174.763 175.800 -0.014 0.000 1.117 21 F CA -0.484 57.521 58.000 0.009 0.000 1.139 21 F CB 0.735 39.812 39.000 0.128 0.000 1.120 21 F HN 0.264 nan 8.300 nan 0.000 0.493 22 V N 6.591 126.122 119.914 -0.639 0.000 2.567 22 V HA 0.255 4.375 4.120 -0.000 0.000 0.289 22 V C 0.352 175.871 176.094 -0.959 0.000 1.049 22 V CA -0.700 61.285 62.300 -0.525 0.000 0.969 22 V CB 1.016 32.675 31.823 -0.274 0.000 0.995 22 V HN 0.701 nan 8.190 nan 0.000 0.471 23 H N 2.141 120.850 119.070 -0.600 0.000 2.517 23 H HA 0.244 4.800 4.556 -0.000 0.000 0.346 23 H C 0.712 175.908 175.328 -0.220 0.000 1.222 23 H CA -0.832 54.962 56.048 -0.423 0.000 1.314 23 H CB 1.701 31.345 29.762 -0.197 0.000 1.609 23 H HN 0.523 nan 8.280 nan 0.000 0.571 24 K N 1.198 121.606 120.400 0.014 0.000 2.059 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 24 K C 1.369 177.973 176.600 0.008 0.000 1.050 24 K CA 2.387 58.682 56.287 0.013 0.000 0.927 24 K CB -0.448 32.079 32.500 0.045 0.000 0.714 24 K HN 0.709 nan 8.250 nan 0.000 0.447 25 D N -2.547 117.865 120.400 0.020 0.000 2.117 25 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 25 D C 1.249 177.537 176.300 -0.020 0.000 0.982 25 D CA 1.442 55.441 54.000 -0.002 0.000 0.828 25 D CB 0.053 40.849 40.800 -0.007 0.000 0.967 25 D HN 0.460 nan 8.370 nan 0.000 0.464 26 G N 0.466 109.249 108.800 -0.028 0.000 2.559 26 G HA2 0.095 4.055 3.960 -0.000 0.000 0.202 26 G HA3 0.095 4.055 3.960 -0.000 0.000 0.202 26 G C 0.363 175.224 174.900 -0.065 0.000 0.992 26 G CA 0.117 45.189 45.100 -0.046 0.000 0.764 26 G HN 0.664 nan 8.290 nan 0.000 0.525 27 A N 0.228 122.990 122.820 -0.097 0.000 2.448 27 A HA 0.653 4.973 4.320 -0.000 0.000 0.239 27 A C 0.478 177.986 177.584 -0.127 0.000 1.080 27 A CA 1.264 53.193 52.037 -0.180 0.000 0.779 27 A CB 0.355 19.125 19.000 -0.384 0.000 1.026 27 A HN 0.704 nan 8.150 nan 0.000 0.499 28 T N 1.731 116.213 114.554 -0.119 0.000 2.840 28 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 28 T C -0.601 174.042 174.700 -0.095 0.000 0.991 28 T CA -0.212 61.835 62.100 -0.089 0.000 0.964 28 T CB 1.268 70.087 68.868 -0.081 0.000 0.954 28 T HN 0.644 nan 8.240 nan 0.000 0.438 29 T N 3.348 117.846 114.554 -0.095 0.000 2.812 29 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 29 T C -0.724 173.715 174.700 -0.434 0.000 0.990 29 T CA -0.707 61.289 62.100 -0.173 0.000 0.960 29 T CB 0.708 69.576 68.868 0.001 0.000 0.948 29 T HN 0.529 nan 8.240 nan 0.000 0.438 30 H N 1.127 120.016 119.070 -0.302 0.000 2.472 30 H HA 0.644 5.200 4.556 -0.000 0.000 0.338 30 H C -0.921 174.176 175.328 -0.385 0.000 1.133 30 H CA -0.506 55.418 56.048 -0.207 0.000 1.216 30 H CB 0.997 30.721 29.762 -0.064 0.000 1.497 30 H HN 0.500 nan 8.280 nan 0.000 0.500 31 F N 0.384 120.452 119.950 0.197 0.000 2.540 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.317 31 F C 1.185 177.062 175.800 0.129 0.000 1.104 31 F CA -0.914 57.167 58.000 0.135 0.000 0.913 31 F CB 1.321 40.347 39.000 0.044 0.000 1.170 31 F HN 0.727 nan 8.300 nan 0.000 0.450 32 C N -0.315 119.179 119.300 0.323 0.000 2.457 32 C HA 0.246 4.706 4.460 -0.000 0.000 0.278 32 C C 0.941 176.037 174.990 0.177 0.000 1.309 32 C CA 0.732 59.878 59.018 0.214 0.000 1.735 32 C CB -1.208 26.644 27.740 0.187 0.000 1.992 32 C HN 0.766 nan 8.230 nan 0.000 0.493 33 S N -0.153 115.656 115.700 0.182 0.000 2.705 33 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 33 S C 0.586 175.206 174.600 0.034 0.000 1.174 33 S CA 0.376 58.635 58.200 0.097 0.000 0.823 33 S CB 1.070 64.316 63.200 0.076 0.000 1.162 33 S HN 0.825 nan 8.310 nan 0.000 0.487 34 S N 0.519 116.203 115.700 -0.026 0.000 2.402 34 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 34 S C 1.672 176.188 174.600 -0.141 0.000 1.021 34 S CA 1.124 59.261 58.200 -0.105 0.000 0.974 34 S CB -0.721 62.427 63.200 -0.086 0.000 0.800 34 S HN 0.747 nan 8.310 nan 0.000 0.484 35 K N 0.552 120.907 120.400 -0.076 0.000 2.044 35 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 35 K C 1.969 178.556 176.600 -0.021 0.000 1.049 35 K CA 1.925 58.171 56.287 -0.068 0.000 0.927 35 K CB -0.566 31.891 32.500 -0.072 0.000 0.713 35 K HN 0.545 nan 8.250 nan 0.000 0.443 36 C N 1.019 120.337 119.300 0.030 0.000 2.450 36 C HA 0.026 4.486 4.460 -0.000 0.000 0.279 36 C C 2.215 176.836 174.990 -0.616 0.000 1.335 36 C CA 0.331 59.349 59.018 0.001 0.000 1.749 36 C CB -0.661 27.275 27.740 0.327 0.000 1.963 36 C HN 0.550 nan 8.230 nan 0.000 0.501 37 E N 1.492 121.158 120.200 -0.891 0.000 2.077 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 37 E C 1.635 177.782 176.600 -0.754 0.000 0.989 37 E CA 1.070 56.641 56.400 -1.382 0.000 0.800 37 E CB -0.248 28.881 29.700 -0.952 0.000 0.746 37 E HN 0.653 nan 8.360 nan 0.000 0.452 38 N N 0.944 119.379 118.700 -0.441 0.000 2.270 38 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 38 N C 1.365 176.774 175.510 -0.169 0.000 1.016 38 N CA 0.814 53.707 53.050 -0.262 0.000 0.870 38 N CB -0.366 38.016 38.487 -0.176 0.000 0.979 38 N HN 0.149 nan 8.380 nan 0.000 0.431 39 N N 0.781 119.408 118.700 -0.121 0.000 2.244 39 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 39 N C 1.650 177.192 175.510 0.053 0.000 1.016 39 N CA 1.144 54.230 53.050 0.059 0.000 0.866 39 N CB -0.052 38.620 38.487 0.308 0.000 0.980 39 N HN 0.236 nan 8.380 nan 0.000 0.430 40 A N 0.536 123.273 122.820 -0.139 0.000 1.897 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 40 A C 1.669 179.246 177.584 -0.011 0.000 1.181 40 A CA 1.263 53.284 52.037 -0.025 0.000 0.620 40 A CB -0.271 18.659 19.000 -0.117 0.000 0.821 40 A HN 0.162 nan 8.150 nan 0.000 0.443 41 D N -0.074 120.256 120.400 -0.117 0.000 2.264 41 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 41 D C 1.800 178.075 176.300 -0.042 0.000 0.966 41 D CA 0.743 54.682 54.000 -0.101 0.000 0.864 41 D CB -0.044 40.650 40.800 -0.178 0.000 0.933 41 D HN 0.431 nan 8.370 nan 0.000 0.499 42 L N -0.439 120.773 121.223 -0.018 0.000 2.217 42 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 42 L C 1.764 178.657 176.870 0.038 0.000 1.107 42 L CA 0.996 55.842 54.840 0.011 0.000 0.783 42 L CB -0.043 42.034 42.059 0.029 0.000 0.919 42 L HN 0.162 nan 8.230 nan 0.000 0.442 43 G N -0.195 108.642 108.800 0.062 0.000 2.184 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 43 G C 0.191 175.149 174.900 0.096 0.000 0.995 43 G CA -0.529 44.616 45.100 0.076 0.000 0.651 43 G HN 0.247 nan 8.290 nan 0.000 0.511 44 R N 0.733 121.307 120.500 0.124 0.000 2.490 44 R HA 0.494 4.834 4.340 -0.000 0.000 0.280 44 R C -0.121 176.274 176.300 0.157 0.000 1.077 44 R CA -0.047 56.134 56.100 0.135 0.000 1.065 44 R CB 0.823 31.227 30.300 0.172 0.000 1.003 44 R HN 0.405 nan 8.270 nan 0.000 0.470 45 E N 0.806 121.047 120.200 0.070 0.000 2.191 45 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 45 E C 0.360 176.873 176.600 -0.144 0.000 0.972 45 E CA -0.383 56.014 56.400 -0.005 0.000 0.804 45 E CB 1.773 31.463 29.700 -0.017 0.000 1.110 45 E HN 0.704 nan 8.360 nan 0.000 0.394 46 A N 4.004 126.614 122.820 -0.351 0.000 1.940 46 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 46 A C 1.842 179.198 177.584 -0.380 0.000 1.176 46 A CA 1.410 53.108 52.037 -0.565 0.000 0.631 46 A CB -0.268 18.215 19.000 -0.862 0.000 0.814 46 A HN 0.605 nan 8.150 nan 0.000 0.446 47 R N -0.294 120.056 120.500 -0.250 0.000 2.092 47 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 47 R C 1.589 177.804 176.300 -0.141 0.000 1.119 47 R CA 1.287 57.282 56.100 -0.175 0.000 0.970 47 R CB -0.447 29.782 30.300 -0.119 0.000 0.864 47 R HN 0.539 nan 8.270 nan 0.000 0.440 48 N N 0.800 119.429 118.700 -0.119 0.000 2.396 48 N HA -0.016 4.724 4.740 -0.000 0.000 0.180 48 N C 0.303 175.767 175.510 -0.077 0.000 1.028 48 N CA 0.613 53.619 53.050 -0.074 0.000 0.893 48 N CB 0.215 38.679 38.487 -0.038 0.000 0.967 48 N HN 0.147 nan 8.380 nan 0.000 0.440 49 L N 1.708 122.842 121.223 -0.148 0.000 2.265 49 L HA 0.154 4.494 4.340 -0.000 0.000 0.288 49 L C 1.363 178.089 176.870 -0.241 0.000 1.058 49 L CA -0.242 54.496 54.840 -0.170 0.000 0.809 49 L CB 1.203 43.094 42.059 -0.280 0.000 1.179 49 L HN -0.013 nan 8.230 nan 0.000 0.429 50 E N 3.786 123.949 120.200 -0.062 0.000 2.209 50 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 50 E C 1.563 178.176 176.600 0.021 0.000 0.993 50 E CA 1.530 57.923 56.400 -0.011 0.000 0.819 50 E CB 0.035 29.774 29.700 0.064 0.000 0.745 50 E HN 0.810 nan 8.360 nan 0.000 0.477 51 W N 2.261 123.569 121.300 0.013 0.000 2.519 51 W HA -0.004 4.656 4.660 -0.000 0.000 0.266 51 W C 0.430 176.962 176.519 0.022 0.000 1.253 51 W CA 0.718 58.075 57.345 0.020 0.000 1.274 51 W CB -1.002 28.475 29.460 0.029 0.000 1.114 51 W HN -0.203 nan 8.180 nan 0.000 0.596 52 T N 0.387 114.622 114.554 -0.533 0.000 2.919 52 T HA 0.002 4.352 4.350 -0.000 0.000 0.302 52 T C 0.252 174.838 174.700 -0.189 0.000 1.031 52 T CA -0.088 61.722 62.100 -0.483 0.000 1.127 52 T CB 1.567 69.989 68.868 -0.742 0.000 0.952 52 T HN -0.156 nan 8.240 nan 0.000 0.540 53 D N 1.131 121.476 120.400 -0.092 0.000 2.378 53 D HA -0.009 4.631 4.640 -0.000 0.000 0.222 53 D C 1.694 177.947 176.300 -0.077 0.000 0.980 53 D CA 0.795 54.769 54.000 -0.043 0.000 0.907 53 D CB -0.021 40.780 40.800 0.003 0.000 0.899 53 D HN 0.700 nan 8.370 nan 0.000 0.527 54 T N -1.095 113.375 114.554 -0.139 0.000 2.894 54 T HA 0.037 4.387 4.350 -0.000 0.000 0.258 54 T C 1.968 176.590 174.700 -0.129 0.000 1.043 54 T CA 0.919 62.933 62.100 -0.143 0.000 1.141 54 T CB -0.189 68.552 68.868 -0.212 0.000 0.873 54 T HN 0.155 nan 8.240 nan 0.000 0.449 55 A N 2.758 125.485 122.820 -0.155 0.000 1.855 55 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 55 A C 1.593 179.132 177.584 -0.074 0.000 1.191 55 A CA 0.836 52.800 52.037 -0.121 0.000 0.613 55 A CB -0.419 18.495 19.000 -0.144 0.000 0.829 55 A HN 0.631 nan 8.150 nan 0.000 0.442 56 R N 0.000 120.464 120.500 -0.059 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.082 56.100 -0.031 0.000 0.000 56 R CB 0.000 30.294 30.300 -0.010 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000