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 2jr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDTPSSRcGS GGWGPcLPIV DLLcIVHVTV GcSGGFGccR IG 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 D HA 0.000 4.653 4.640 0.022 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 D N 1.087 121.494 120.400 0.012 0.000 2.990 2 D HA -0.224 4.410 4.640 -0.009 0.000 0.245 2 D C -0.674 175.631 176.300 0.009 0.000 1.120 2 D CA 0.805 54.807 54.000 0.003 0.000 0.838 2 D CB 0.367 41.169 40.800 0.005 0.000 1.000 2 D HN 0.085 8.461 8.370 0.010 0.000 0.420 3 T N 0.386 114.940 114.554 0.000 0.000 2.856 3 T HA 0.029 4.414 4.350 0.057 0.000 0.329 3 T C -0.903 173.807 174.700 0.016 0.000 1.094 3 T CA -0.426 61.685 62.100 0.018 0.000 1.112 3 T CB 0.231 69.082 68.868 -0.028 0.000 1.009 3 T HN -0.202 8.028 8.240 -0.017 0.000 0.550 4 P HA -0.005 4.435 4.420 0.032 0.000 0.288 4 P C 0.024 177.340 177.300 0.027 0.000 1.291 4 P CA -0.724 62.404 63.100 0.047 0.000 0.766 4 P CB 0.636 32.383 31.700 0.079 0.000 1.242 5 S N -0.149 115.569 115.700 0.030 0.000 4.175 5 S HA -0.049 4.417 4.470 -0.007 0.000 0.193 5 S C -0.643 173.978 174.600 0.035 0.000 1.373 5 S CA -0.167 58.043 58.200 0.015 0.000 0.908 5 S CB -1.061 62.148 63.200 0.015 0.000 1.547 5 S HN 0.091 8.422 8.310 0.036 0.000 0.440 6 S N 4.005 119.724 115.700 0.033 0.000 2.677 6 S HA 0.185 4.733 4.470 0.131 0.000 0.290 6 S C -1.094 173.490 174.600 -0.026 0.000 1.124 6 S CA -0.493 57.758 58.200 0.085 0.000 1.017 6 S CB 1.498 64.861 63.200 0.271 0.000 1.215 6 S HN -0.132 8.112 8.310 -0.004 0.064 0.524 7 R N -1.170 119.320 120.500 -0.018 0.000 2.833 7 R HA 0.006 4.234 4.340 -0.188 0.000 0.259 7 R C -2.121 174.185 176.300 0.009 0.000 1.047 7 R CA 0.294 56.349 56.100 -0.075 0.000 0.916 7 R CB 1.811 32.103 30.300 -0.014 0.000 1.259 7 R HN 0.015 8.375 8.270 0.149 0.000 0.482 8 c N 3.297 121.870 118.600 -0.046 0.000 2.648 8 c HA -0.199 4.475 4.570 0.173 0.000 0.406 8 c C 1.049 175.202 174.090 0.106 0.000 1.406 8 c CA 1.744 58.112 56.329 0.065 0.000 1.610 8 c CB -2.531 39.989 42.510 0.017 0.000 2.451 8 c HN 0.357 8.522 8.230 -0.108 0.000 0.608 9 G N 8.067 116.968 108.800 0.168 0.000 2.160 9 G HA2 -0.364 3.748 3.960 0.108 0.000 0.244 9 G HA3 -0.364 3.642 3.960 0.077 0.000 0.244 9 G C -0.944 174.014 174.900 0.097 0.000 1.022 9 G CA 0.606 45.773 45.100 0.110 0.000 0.741 9 G HN 0.638 8.972 8.290 0.263 0.115 0.508 10 S N -0.999 114.785 115.700 0.140 0.000 2.549 10 S HA 0.190 4.704 4.470 0.073 0.000 0.225 10 S C -0.375 174.290 174.600 0.107 0.000 1.039 10 S CA 0.186 58.451 58.200 0.109 0.000 0.942 10 S CB 1.588 64.852 63.200 0.107 0.000 0.881 10 S HN -0.366 8.052 8.310 0.219 0.023 0.503 11 G N 0.963 109.841 108.800 0.129 0.000 3.064 11 G HA2 0.193 4.168 3.960 0.026 0.000 0.151 11 G HA3 0.193 4.186 3.960 0.055 0.000 0.151 11 G C -0.386 174.482 174.900 -0.054 0.000 1.489 11 G CA 0.994 46.120 45.100 0.043 0.000 1.066 11 G HN -0.446 7.958 8.290 0.188 0.000 0.740 12 G N -0.320 108.342 108.800 -0.229 0.000 3.044 12 G HA2 0.266 4.104 3.960 -0.202 0.000 0.223 12 G HA3 0.266 3.975 3.960 -0.505 -0.052 0.223 12 G C -0.542 174.139 174.900 -0.366 0.000 1.123 12 G CA -0.792 44.093 45.100 -0.359 0.000 0.765 12 G HN 0.055 8.164 8.290 -0.302 0.000 0.546 13 W N 0.649 121.956 121.300 0.011 0.000 2.315 13 W HA 0.325 5.174 4.660 0.024 -0.175 0.316 13 W C 1.138 177.667 176.519 0.016 0.000 1.211 13 W CA -1.826 55.529 57.345 0.016 0.000 1.201 13 W CB 0.235 29.700 29.460 0.009 0.000 1.184 13 W HN -0.685 7.439 8.180 -0.094 0.000 0.544 14 G N 2.170 111.108 108.800 0.230 0.000 2.518 14 G HA2 -0.105 3.914 3.960 0.098 0.000 0.284 14 G HA3 -0.105 3.929 3.960 0.124 0.000 0.284 14 G C -1.447 173.532 174.900 0.131 0.000 1.362 14 G CA -0.830 44.354 45.100 0.140 0.000 1.065 14 G HN 0.092 8.536 8.290 0.257 0.000 0.561 15 P HA -0.079 4.373 4.420 0.053 0.000 0.214 15 P C -1.663 175.668 177.300 0.052 0.000 1.162 15 P CA 1.108 64.241 63.100 0.055 0.000 0.874 15 P CB 0.905 32.623 31.700 0.030 0.000 0.784 16 c N -3.403 115.232 118.600 0.059 0.000 3.234 16 c HA 0.072 4.699 4.570 0.095 0.000 0.439 16 c C -2.094 172.060 174.090 0.107 0.000 0.946 16 c CA -0.173 56.197 56.329 0.068 0.000 1.193 16 c CB 1.366 43.870 42.510 -0.010 0.000 1.579 16 c HN -0.559 7.709 8.230 0.063 0.000 0.614 17 L N 6.053 127.384 121.223 0.181 0.000 2.381 17 L HA 0.733 5.183 4.340 0.183 0.000 0.268 17 L C -3.011 174.040 176.870 0.301 0.000 0.997 17 L CA -3.112 51.852 54.840 0.206 0.000 0.818 17 L CB 4.325 46.481 42.059 0.163 0.000 1.310 17 L HN 0.998 9.243 8.230 0.191 0.100 0.416 18 P HA 0.163 4.673 4.420 0.150 0.000 0.271 18 P C 1.002 178.311 177.300 0.016 0.000 1.226 18 P CA -0.618 62.603 63.100 0.201 0.000 0.765 18 P CB 0.438 32.260 31.700 0.203 0.000 0.835 19 I N 4.778 125.293 120.570 -0.092 0.000 2.530 19 I HA -0.450 3.690 4.170 -0.050 0.000 0.257 19 I C 2.108 178.170 176.117 -0.090 0.000 1.179 19 I CA 3.104 64.354 61.300 -0.084 0.000 1.440 19 I CB -0.631 37.307 38.000 -0.104 0.000 1.087 19 I HN -0.346 7.738 8.210 -0.211 0.000 0.440 20 V N -0.176 119.678 119.914 -0.100 0.000 2.688 20 V HA -0.393 3.682 4.120 -0.076 0.000 0.256 20 V C 0.230 176.302 176.094 -0.037 0.000 1.084 20 V CA 2.720 64.979 62.300 -0.069 0.000 1.103 20 V CB -0.163 31.623 31.823 -0.061 0.000 0.688 20 V HN -0.268 7.785 8.190 -0.140 0.053 0.480 21 D N -2.427 117.962 120.400 -0.019 0.000 2.433 21 D HA 0.045 4.680 4.640 -0.009 0.000 0.211 21 D C -0.388 175.905 176.300 -0.012 0.000 1.114 21 D CA -0.613 53.385 54.000 -0.005 0.000 0.837 21 D CB 1.379 42.191 40.800 0.020 0.000 0.984 21 D HN -0.349 7.852 8.370 -0.015 0.159 0.505 22 L N -1.268 119.934 121.223 -0.035 0.000 2.517 22 L HA -0.180 4.141 4.340 -0.032 0.000 0.294 22 L C 0.223 177.056 176.870 -0.062 0.000 1.264 22 L CA 1.966 56.766 54.840 -0.067 0.000 0.839 22 L CB 0.588 42.547 42.059 -0.167 0.000 1.098 22 L HN -0.623 7.373 8.230 -0.042 0.209 0.525 23 L N 1.369 122.557 121.223 -0.057 0.000 3.227 23 L HA 0.133 4.449 4.340 -0.040 0.000 0.287 23 L C -0.806 176.042 176.870 -0.037 0.000 1.161 23 L CA 0.645 55.464 54.840 -0.035 0.000 1.048 23 L CB 0.855 42.910 42.059 -0.007 0.000 1.541 23 L HN 0.289 8.484 8.230 -0.058 0.000 0.590 24 c N -0.637 117.932 118.600 -0.051 0.000 2.380 24 c HA 0.190 4.763 4.570 0.004 0.000 0.393 24 c C -0.237 173.803 174.090 -0.083 0.000 1.284 24 c CA -0.796 55.522 56.329 -0.018 0.000 2.033 24 c CB 1.747 44.304 42.510 0.077 0.000 2.165 24 c HN -0.408 7.778 8.230 -0.073 0.000 0.540 25 I N -0.369 120.201 120.570 0.000 0.000 4.197 25 I HA 0.000 4.133 4.170 -0.062 0.000 0.307 25 I C -0.064 176.128 176.117 0.126 0.000 1.236 25 I CA 1.210 62.517 61.300 0.011 0.000 1.321 25 I CB 0.501 38.511 38.000 0.015 0.000 1.309 25 I HN 0.258 8.498 8.210 0.050 0.000 0.450 26 V N -2.109 117.894 119.914 0.149 0.000 3.563 26 V HA -0.061 4.138 4.120 0.131 0.000 0.299 26 V C -0.587 175.643 176.094 0.227 0.000 1.290 26 V CA -1.069 61.331 62.300 0.167 0.000 1.201 26 V CB -1.493 30.414 31.823 0.140 0.000 1.045 26 V HN -0.366 7.899 8.190 0.125 0.000 0.425 27 H N -2.879 116.227 119.070 0.060 0.000 2.385 27 H HA -0.273 4.447 4.556 0.274 0.000 0.377 27 H C -0.589 174.529 175.328 -0.349 0.000 1.985 27 H CA -0.083 55.975 56.048 0.016 0.000 1.423 27 H CB 0.527 30.321 29.762 0.053 0.000 1.590 27 H HN -0.786 7.628 8.280 0.398 0.104 0.547 28 V N -1.975 117.294 119.914 -1.075 0.000 2.680 28 V HA 0.222 3.795 4.120 -0.913 0.000 0.309 28 V C -0.678 174.863 176.094 -0.922 0.000 1.052 28 V CA -1.009 60.583 62.300 -1.180 0.000 0.908 28 V CB 3.572 34.322 31.823 -1.789 0.000 1.001 28 V HN 0.637 8.371 8.190 -0.760 0.000 0.431 29 T N 2.640 116.808 114.554 -0.643 0.000 3.533 29 T HA 0.185 4.354 4.350 -0.302 0.000 0.275 29 T C -1.272 173.292 174.700 -0.228 0.000 1.000 29 T CA -0.837 61.042 62.100 -0.368 0.000 1.015 29 T CB -0.281 68.422 68.868 -0.275 0.000 1.153 29 T HN 0.262 8.158 8.240 -0.573 0.000 0.504 30 V N 0.802 120.567 119.914 -0.249 0.000 2.513 30 V HA 0.158 4.205 4.120 -0.121 0.000 0.299 30 V C 0.072 176.103 176.094 -0.105 0.000 1.035 30 V CA -1.147 61.057 62.300 -0.159 0.000 0.889 30 V CB 1.492 33.214 31.823 -0.168 0.000 0.988 30 V HN -0.286 7.696 8.190 -0.346 0.000 0.440 31 G N 3.761 112.524 108.800 -0.061 0.000 2.205 31 G HA2 -0.435 3.509 3.960 -0.027 0.000 0.261 31 G HA3 -0.435 3.506 3.960 -0.032 0.000 0.261 31 G C -0.436 174.451 174.900 -0.022 0.000 0.980 31 G CA 0.644 45.723 45.100 -0.035 0.000 0.632 31 G HN 0.501 8.757 8.290 -0.057 0.000 0.533 32 c N -1.444 117.145 118.600 -0.019 0.000 2.464 32 c HA 0.199 4.767 4.570 -0.003 0.000 0.398 32 c C -0.105 174.009 174.090 0.039 0.000 1.451 32 c CA -1.210 55.126 56.329 0.013 0.000 1.986 32 c CB 1.775 44.313 42.510 0.048 0.000 2.004 32 c HN -0.122 7.990 8.230 -0.038 0.095 0.530 33 S N 1.450 117.200 115.700 0.082 0.000 2.617 33 S HA 0.134 4.647 4.470 0.070 0.000 0.269 33 S C -0.099 174.645 174.600 0.240 0.000 1.292 33 S CA 0.338 58.618 58.200 0.134 0.000 1.010 33 S CB 1.650 64.896 63.200 0.076 0.000 0.944 33 S HN 0.418 8.769 8.310 0.067 0.000 0.536 34 G N 1.083 109.985 108.800 0.170 0.000 2.526 34 G HA2 -0.203 3.801 3.960 0.074 0.000 0.293 34 G HA3 -0.203 3.803 3.960 0.078 0.000 0.293 34 G C -0.146 174.817 174.900 0.106 0.000 0.882 34 G CA 0.620 45.788 45.100 0.113 0.000 1.656 34 G HN 0.479 8.847 8.290 0.131 0.000 0.474 35 G N 3.738 112.557 108.800 0.032 0.000 2.370 35 G HA2 -0.223 3.622 3.960 -0.191 0.000 0.174 35 G HA3 -0.223 3.516 3.960 -0.368 0.000 0.174 35 G C -1.851 172.727 174.900 -0.537 0.000 1.002 35 G CA -0.101 44.847 45.100 -0.253 0.000 0.730 35 G HN -0.173 8.159 8.290 0.069 0.000 0.497 36 F N 0.754 120.718 119.950 0.022 0.000 2.539 36 F HA 0.554 5.166 4.527 0.046 -0.057 0.318 36 F C -1.109 174.714 175.800 0.039 0.000 1.135 36 F CA -1.109 56.911 58.000 0.034 0.000 0.915 36 F CB 2.617 41.630 39.000 0.022 0.000 1.176 36 F HN -0.320 8.141 8.300 0.269 0.000 0.440 37 G N 0.834 109.775 108.800 0.235 0.000 3.175 37 G HA2 0.748 4.735 3.960 0.045 0.000 0.255 37 G HA3 0.748 4.889 3.960 0.302 0.000 0.255 37 G C -2.754 172.264 174.900 0.197 0.000 1.352 37 G CA -2.160 43.047 45.100 0.177 0.000 1.037 37 G HN 0.568 8.995 8.290 0.228 0.000 0.556 38 c N -5.684 113.013 118.600 0.162 0.000 2.880 38 c HA 0.645 5.373 4.570 0.264 0.000 0.320 38 c C -1.575 172.773 174.090 0.429 0.000 1.176 38 c CA -2.034 54.445 56.329 0.250 0.000 1.390 38 c CB 1.175 43.813 42.510 0.213 0.000 1.846 38 c HN 0.585 8.704 8.230 -0.020 0.098 0.478 39 c N 0.316 119.224 118.600 0.513 0.000 2.630 39 c HA 0.227 5.363 4.570 0.943 0.000 0.346 39 c C -0.322 174.021 174.090 0.422 0.000 1.245 39 c CA -1.595 55.108 56.329 0.623 0.000 1.804 39 c CB 3.827 46.536 42.510 0.331 0.000 2.279 39 c HN 0.470 8.920 8.230 0.367 0.000 0.498 40 R N 2.286 122.825 120.500 0.065 0.000 2.507 40 R HA -0.138 3.761 4.340 -0.735 0.000 0.341 40 R C -0.426 175.793 176.300 -0.136 0.000 0.960 40 R CA 0.826 56.708 56.100 -0.364 0.000 1.032 40 R CB -1.699 28.366 30.300 -0.392 0.000 0.933 40 R HN 0.482 8.898 8.270 0.245 0.000 0.418 41 I N 3.857 124.354 120.570 -0.122 0.000 2.385 41 I HA -0.118 4.040 4.170 -0.020 0.000 0.244 41 I C 0.839 176.909 176.117 -0.077 0.000 1.089 41 I CA 1.087 62.356 61.300 -0.052 0.000 1.410 41 I CB 0.655 38.650 38.000 -0.009 0.000 1.117 41 I HN 0.109 8.212 8.210 -0.178 0.000 0.429 42 G N 0.000 108.732 108.800 -0.113 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.917 3.960 -0.071 0.000 0.244 42 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 42 G HN 0.000 8.202 8.290 -0.146 0.000 0.925