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 2nr1_1_A DATA FIRST_RESID 5 DATA SEQUENCE DALTLSSAMW FSWGVLLNSG IGE 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 5 D HA 0.000 4.654 4.640 0.023 0.000 0.175 5 D C 0.000 176.317 176.300 0.028 0.000 2.045 5 D CA 0.000 54.015 54.000 0.024 0.000 0.868 5 D CB 0.000 40.811 40.800 0.018 0.000 0.688 6 A N 1.270 124.104 122.820 0.024 0.000 2.172 6 A HA -0.074 4.259 4.320 0.021 0.000 0.216 6 A C 1.948 179.555 177.584 0.038 0.000 1.154 6 A CA 2.162 54.212 52.037 0.023 0.000 0.701 6 A CB -0.425 18.582 19.000 0.012 0.000 0.789 6 A HN 0.117 8.279 8.150 0.020 0.000 0.465 7 L N -1.220 120.030 121.223 0.044 0.000 2.005 7 L HA -0.152 4.227 4.340 0.066 0.000 0.207 7 L C 1.923 178.840 176.870 0.078 0.000 1.072 7 L CA 3.370 58.246 54.840 0.059 0.000 0.744 7 L CB -1.270 40.819 42.059 0.051 0.000 0.895 7 L HN -0.026 8.176 8.230 0.037 0.050 0.433 8 T N 1.525 116.123 114.554 0.073 0.000 2.904 8 T HA -0.206 4.213 4.350 0.116 0.000 0.267 8 T C 2.407 177.166 174.700 0.098 0.000 1.059 8 T CA 3.412 65.567 62.100 0.093 0.000 1.137 8 T CB -0.522 68.392 68.868 0.077 0.000 0.879 8 T HN -0.524 7.751 8.240 0.058 0.000 0.467 9 L N 0.240 121.504 121.223 0.069 0.000 2.109 9 L HA -0.130 4.250 4.340 0.067 0.000 0.207 9 L C 1.894 178.797 176.870 0.056 0.000 1.086 9 L CA 2.778 57.652 54.840 0.057 0.000 0.760 9 L CB -1.211 40.868 42.059 0.033 0.000 0.910 9 L HN -0.132 8.050 8.230 0.057 0.082 0.437 10 S N -0.205 115.529 115.700 0.056 0.000 2.329 10 S HA -0.242 4.213 4.470 -0.025 0.000 0.215 10 S C 2.180 176.859 174.600 0.131 0.000 1.031 10 S CA 3.674 61.901 58.200 0.045 0.000 0.985 10 S CB 0.123 63.358 63.200 0.058 0.000 0.917 10 S HN 0.341 8.466 8.310 0.060 0.221 0.441 11 S N 2.104 117.908 115.700 0.173 0.000 2.387 11 S HA -0.407 4.216 4.470 0.255 0.000 0.230 11 S C 2.050 176.767 174.600 0.196 0.000 1.035 11 S CA 3.213 61.514 58.200 0.168 0.000 1.014 11 S CB -0.053 63.201 63.200 0.090 0.000 0.836 11 S HN 0.092 8.487 8.310 0.141 0.000 0.466 12 A N 2.120 125.083 122.820 0.237 0.000 1.865 12 A HA -0.389 4.198 4.320 0.444 0.000 0.217 12 A C 1.824 179.558 177.584 0.250 0.000 1.191 12 A CA 2.926 55.134 52.037 0.286 0.000 0.623 12 A CB -0.823 18.291 19.000 0.189 0.000 0.826 12 A HN -0.086 8.069 8.150 0.189 0.108 0.444 13 M N -1.851 117.838 119.600 0.148 0.000 2.195 13 M HA -0.370 4.189 4.480 0.131 0.000 0.260 13 M C 2.379 178.784 176.300 0.175 0.000 1.066 13 M CA 4.036 59.401 55.300 0.108 0.000 1.089 13 M CB -0.345 32.242 32.600 -0.022 0.000 1.377 13 M HN -0.520 7.768 8.290 0.110 0.068 0.411 14 W N -0.686 120.641 121.300 0.044 0.000 2.388 14 W HA -0.281 4.399 4.660 0.033 0.000 0.294 14 W C 2.392 178.942 176.519 0.053 0.000 1.212 14 W CA 3.531 60.868 57.345 -0.013 0.000 1.271 14 W CB -0.674 28.685 29.460 -0.167 0.000 1.126 14 W HN 0.081 8.283 8.180 0.250 0.129 0.535 15 F N 0.161 120.302 119.950 0.318 0.000 2.113 15 F HA -0.490 4.153 4.527 0.194 0.000 0.297 15 F C 2.108 178.024 175.800 0.192 0.000 1.103 15 F CA 3.337 61.462 58.000 0.207 0.000 1.248 15 F CB -0.285 38.798 39.000 0.137 0.000 0.999 15 F HN 0.093 8.498 8.300 0.362 0.111 0.475 16 S N -0.257 115.673 115.700 0.383 0.000 2.359 16 S HA -0.425 4.157 4.470 0.187 0.000 0.223 16 S C 2.209 176.950 174.600 0.234 0.000 1.039 16 S CA 3.609 61.955 58.200 0.244 0.000 1.042 16 S CB -0.661 62.651 63.200 0.186 0.000 0.915 16 S HN -0.091 8.449 8.310 0.383 0.000 0.439 17 W N 3.060 124.445 121.300 0.142 0.000 2.338 17 W HA -0.237 4.475 4.660 0.087 0.000 0.304 17 W C 1.862 178.465 176.519 0.139 0.000 1.212 17 W CA 3.152 60.570 57.345 0.122 0.000 1.264 17 W CB -0.036 29.497 29.460 0.123 0.000 1.142 17 W HN -0.604 7.856 8.180 0.467 0.000 0.512 18 G N -2.509 106.565 108.800 0.457 0.000 2.450 18 G HA2 -0.432 3.729 3.960 0.334 0.000 0.220 18 G HA3 -0.432 3.714 3.960 0.309 0.000 0.220 18 G C 1.117 176.146 174.900 0.215 0.000 1.130 18 G CA 2.291 47.587 45.100 0.326 0.000 0.760 18 G HN -0.030 8.486 8.290 0.491 0.070 0.557 19 V N 3.549 123.574 119.914 0.186 0.000 2.270 19 V HA -0.424 3.752 4.120 0.094 0.000 0.245 19 V C 1.620 177.731 176.094 0.029 0.000 1.043 19 V CA 3.459 65.816 62.300 0.095 0.000 1.014 19 V CB -0.214 31.653 31.823 0.074 0.000 0.645 19 V HN -0.289 7.900 8.190 0.231 0.140 0.447 20 L N -1.560 119.637 121.223 -0.044 0.000 2.051 20 L HA -0.541 3.727 4.340 -0.121 0.000 0.214 20 L C 2.411 179.233 176.870 -0.080 0.000 1.076 20 L CA 3.201 57.953 54.840 -0.147 0.000 0.758 20 L CB -0.704 41.110 42.059 -0.409 0.000 0.890 20 L HN -0.430 7.718 8.230 -0.029 0.065 0.433 21 L N -1.651 119.573 121.223 0.001 0.000 1.955 21 L HA -0.548 3.824 4.340 0.053 0.000 0.213 21 L C 1.829 178.727 176.870 0.047 0.000 1.072 21 L CA 3.726 58.606 54.840 0.068 0.000 0.755 21 L CB -0.134 42.023 42.059 0.163 0.000 0.888 21 L HN 0.112 8.357 8.230 0.035 0.006 0.432 22 N N -2.113 116.621 118.700 0.058 0.000 2.453 22 N HA -0.252 4.512 4.740 0.041 0.000 0.183 22 N C 3.023 178.545 175.510 0.021 0.000 1.041 22 N CA 2.540 55.615 53.050 0.042 0.000 0.900 22 N CB -0.546 37.972 38.487 0.052 0.000 0.961 22 N HN -0.403 8.024 8.380 0.080 0.000 0.443 23 S N -0.472 115.233 115.700 0.007 0.000 2.496 23 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 23 S C 0.473 175.064 174.600 -0.015 0.000 0.996 23 S CA 2.753 60.948 58.200 -0.009 0.000 0.927 23 S CB 0.162 63.347 63.200 -0.024 0.000 0.774 23 S HN 0.569 8.639 8.310 0.008 0.245 0.524 24 G N 0.891 109.684 108.800 -0.012 0.000 2.510 24 G HA2 -0.075 3.874 3.960 -0.019 0.000 0.212 24 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.212 24 G C 0.451 175.352 174.900 0.001 0.000 1.151 24 G CA 0.893 45.986 45.100 -0.012 0.000 0.817 24 G HN -0.291 7.821 8.290 -0.006 0.174 0.534 25 I N 1.828 122.405 120.570 0.011 0.000 2.546 25 I HA -0.000 4.177 4.170 0.013 0.000 0.255 25 I C 0.738 176.861 176.117 0.010 0.000 1.163 25 I CA 0.617 61.925 61.300 0.014 0.000 1.457 25 I CB 0.091 38.105 38.000 0.023 0.000 1.092 25 I HN -0.258 7.961 8.210 0.015 0.000 0.434 26 G N -1.457 107.348 108.800 0.009 0.000 2.441 26 G HA2 -0.180 3.785 3.960 0.008 0.000 0.212 26 G HA3 -0.180 3.855 3.960 0.007 -0.070 0.212 26 G C -0.826 174.075 174.900 0.002 0.000 1.164 26 G CA -0.066 45.038 45.100 0.006 0.000 0.811 26 G HN -0.277 7.901 8.290 0.009 0.118 0.535 27 E N 0.000 120.199 120.200 -0.002 0.000 2.725 27 E HA 0.000 4.444 4.350 -0.010 -0.099 0.291 27 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 27 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 27 E HN 0.000 8.238 8.360 -0.003 0.120 0.440