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 1hzn_1_A DATA FIRST_RESID 2 DATA SEQUENCE IFSANAWRAY DTASAERRLS GTPISFILL 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 2 I HA 0.000 4.010 4.170 -0.267 0.000 0.288 2 I C 0.000 175.882 176.117 -0.391 0.000 1.063 2 I CA 0.000 61.043 61.300 -0.429 0.000 1.566 2 I CB 0.000 37.901 38.000 -0.166 0.000 1.214 3 F N 0.205 120.194 119.950 0.065 0.000 2.063 3 F HA -0.353 4.210 4.527 0.059 0.000 0.296 3 F C 0.877 176.779 175.800 0.171 0.000 1.093 3 F CA 2.638 60.696 58.000 0.096 0.000 1.229 3 F CB -1.825 37.240 39.000 0.110 0.000 0.971 3 F HN -0.170 7.659 8.300 -0.785 0.000 0.491 4 S N 0.990 116.682 115.700 -0.014 0.000 2.371 4 S HA -0.209 4.692 4.470 0.719 0.000 0.224 4 S C 1.733 176.418 174.600 0.142 0.000 1.029 4 S CA 1.933 60.297 58.200 0.273 0.000 0.978 4 S CB -0.512 62.796 63.200 0.181 0.000 0.833 4 S HN -0.204 7.680 8.310 -0.710 0.000 0.466 5 A N 2.169 124.959 122.820 -0.050 0.000 1.832 5 A HA -0.135 4.182 4.320 -0.006 0.000 0.214 5 A C 1.475 179.030 177.584 -0.049 0.000 1.200 5 A CA 2.765 54.774 52.037 -0.046 0.000 0.610 5 A CB -0.568 18.379 19.000 -0.088 0.000 0.842 5 A HN -0.084 7.953 8.150 -0.189 0.000 0.444 6 N N -2.912 115.746 118.700 -0.070 0.000 2.551 6 N HA -0.213 4.493 4.740 -0.058 0.000 0.199 6 N C -0.411 175.033 175.510 -0.110 0.000 1.277 6 N CA 1.918 54.927 53.050 -0.068 0.000 0.870 6 N CB -0.313 38.142 38.487 -0.052 0.000 1.028 6 N HN -0.106 8.218 8.380 -0.092 0.000 0.452 7 A N -0.187 122.528 122.820 -0.175 0.000 2.113 7 A HA 0.369 4.466 4.320 -0.372 0.000 0.211 7 A C 0.473 177.842 177.584 -0.358 0.000 2.359 7 A CA 0.776 52.542 52.037 -0.452 0.000 1.274 7 A CB 0.636 19.090 19.000 -0.909 0.000 1.160 7 A HN -0.620 7.349 8.150 -0.096 0.124 0.585 8 W N -0.852 120.528 121.300 0.133 0.000 2.407 8 W HA -0.146 4.737 4.660 0.371 0.000 0.305 8 W C 2.450 178.890 176.519 -0.133 0.000 1.196 8 W CA 3.314 60.729 57.345 0.116 0.000 1.311 8 W CB 0.155 29.668 29.460 0.087 0.000 1.135 8 W HN -0.498 7.546 8.180 -0.227 0.000 0.514 9 R N -0.694 119.833 120.500 0.046 0.000 2.073 9 R HA -0.448 3.837 4.340 -0.092 0.000 0.234 9 R C 2.412 178.631 176.300 -0.136 0.000 1.134 9 R CA 3.221 59.283 56.100 -0.063 0.000 0.952 9 R CB -0.091 30.198 30.300 -0.019 0.000 0.850 9 R HN -0.696 7.654 8.270 0.134 0.000 0.433 10 A N -0.358 122.409 122.820 -0.089 0.000 1.849 10 A HA -0.393 3.893 4.320 -0.056 0.000 0.217 10 A C 1.615 179.163 177.584 -0.059 0.000 1.202 10 A CA 3.330 55.331 52.037 -0.059 0.000 0.629 10 A CB -0.639 18.343 19.000 -0.030 0.000 0.834 10 A HN 0.326 8.441 8.150 -0.058 0.000 0.447 11 Y N -2.757 117.503 120.300 -0.066 0.000 2.165 11 Y HA -0.434 4.084 4.550 -0.053 0.000 0.286 11 Y C 1.613 177.500 175.900 -0.023 0.000 1.155 11 Y CA 2.183 60.251 58.100 -0.052 0.000 1.164 11 Y CB -0.564 37.854 38.460 -0.071 0.000 0.978 11 Y HN -0.544 7.816 8.280 0.134 0.000 0.513 12 D N -1.195 118.764 120.400 -0.735 0.000 2.085 12 D HA -0.119 4.303 4.640 -0.363 0.000 0.199 12 D C 1.560 177.739 176.300 -0.203 0.000 0.981 12 D CA 2.207 55.911 54.000 -0.494 0.000 0.834 12 D CB 0.514 40.942 40.800 -0.620 0.000 0.992 12 D HN -0.342 7.380 8.370 -1.081 0.000 0.457 13 T N -2.833 111.620 114.554 -0.169 0.000 3.075 13 T HA 0.160 4.466 4.350 -0.072 0.000 0.251 13 T C 0.317 174.977 174.700 -0.067 0.000 0.979 13 T CA 0.807 62.852 62.100 -0.091 0.000 1.033 13 T CB 1.730 70.553 68.868 -0.075 0.000 1.104 13 T HN -0.226 7.883 8.240 -0.218 0.000 0.473 14 A N 0.317 123.094 122.820 -0.072 0.000 2.218 14 A HA 0.171 4.548 4.320 -0.039 -0.080 0.209 14 A C 1.364 178.927 177.584 -0.035 0.000 1.168 14 A CA 1.561 53.570 52.037 -0.048 0.000 0.804 14 A CB -0.148 18.824 19.000 -0.047 0.000 0.834 14 A HN -0.154 7.834 8.150 -0.098 0.103 0.482 15 S N -0.449 115.232 115.700 -0.033 0.000 2.425 15 S HA -0.258 4.202 4.470 -0.017 0.000 0.225 15 S C 0.946 175.537 174.600 -0.015 0.000 1.024 15 S CA 2.399 60.587 58.200 -0.019 0.000 0.951 15 S CB 0.317 63.510 63.200 -0.012 0.000 0.796 15 S HN -0.185 8.098 8.310 -0.045 0.000 0.498 16 A N 0.162 122.971 122.820 -0.019 0.000 2.216 16 A HA -0.222 4.093 4.320 -0.010 0.000 0.214 16 A C 0.940 178.515 177.584 -0.015 0.000 1.160 16 A CA 1.704 53.732 52.037 -0.015 0.000 0.725 16 A CB -0.756 18.234 19.000 -0.017 0.000 0.784 16 A HN 0.381 8.515 8.150 -0.027 0.000 0.472 17 E N -3.013 117.176 120.200 -0.018 0.000 2.070 17 E HA -0.329 4.013 4.350 -0.014 0.000 0.197 17 E C -0.011 176.584 176.600 -0.008 0.000 1.004 17 E CA 1.423 57.815 56.400 -0.014 0.000 0.805 17 E CB 0.092 29.782 29.700 -0.016 0.000 0.744 17 E HN -0.269 7.904 8.360 -0.022 0.173 0.451 18 R N -3.988 116.508 120.500 -0.006 0.000 2.779 18 R HA -0.304 4.037 4.340 0.002 0.000 0.301 18 R C -1.287 175.014 176.300 0.002 0.000 0.963 18 R CA -0.114 55.986 56.100 0.000 0.000 0.683 18 R CB -2.194 28.108 30.300 0.002 0.000 1.794 18 R HN -0.611 7.654 8.270 -0.009 0.000 0.458 19 R N 1.863 122.365 120.500 0.003 0.000 2.421 19 R HA -0.119 4.222 4.340 0.001 0.000 0.305 19 R C 1.791 178.096 176.300 0.009 0.000 1.039 19 R CA 0.619 56.721 56.100 0.004 0.000 1.003 19 R CB -0.162 30.140 30.300 0.004 0.000 0.959 19 R HN 0.126 8.397 8.270 0.002 0.000 0.427 20 L N 1.395 122.622 121.223 0.006 0.000 2.888 20 L HA -0.462 3.881 4.340 0.005 0.000 0.410 20 L C 0.692 177.567 176.870 0.008 0.000 0.695 20 L CA 1.553 56.397 54.840 0.007 0.000 3.192 20 L CB -1.181 40.884 42.059 0.009 0.000 0.613 20 L HN 0.567 8.799 8.230 0.003 0.000 0.765 21 S N -2.143 113.563 115.700 0.010 0.000 1.616 21 S HA -0.425 4.052 4.470 0.012 0.000 0.237 21 S C 0.675 175.283 174.600 0.014 0.000 0.811 21 S CA 1.994 60.201 58.200 0.011 0.000 1.381 21 S CB -1.088 62.116 63.200 0.007 0.000 1.728 21 S HN 0.101 8.306 8.310 0.012 0.113 0.522 22 G N 0.207 109.014 108.800 0.012 0.000 2.484 22 G HA2 -0.164 3.802 3.960 0.010 0.000 0.215 22 G HA3 -0.164 3.801 3.960 0.008 0.000 0.215 22 G C -0.226 174.684 174.900 0.016 0.000 1.219 22 G CA 0.907 46.014 45.100 0.011 0.000 0.791 22 G HN -0.283 7.901 8.290 0.010 0.112 0.550 23 T N -0.117 114.448 114.554 0.018 0.000 2.899 23 T HA 0.159 4.520 4.350 0.017 0.000 0.295 23 T C -2.173 172.557 174.700 0.051 0.000 1.033 23 T CA -2.420 59.695 62.100 0.024 0.000 1.084 23 T CB 0.284 69.160 68.868 0.015 0.000 0.979 23 T HN -0.582 7.667 8.240 0.015 0.000 0.532 24 P HA 0.178 4.657 4.420 0.099 0.000 0.276 24 P C 0.300 177.684 177.300 0.140 0.000 1.253 24 P CA -0.629 62.554 63.100 0.139 0.000 0.766 24 P CB 0.667 32.517 31.700 0.250 0.000 0.845 25 I N 5.196 125.813 120.570 0.079 0.000 2.286 25 I HA -0.473 3.724 4.170 0.044 0.000 0.248 25 I C 2.032 178.155 176.117 0.010 0.000 1.115 25 I CA 3.028 64.353 61.300 0.041 0.000 1.392 25 I CB -0.151 37.861 38.000 0.021 0.000 1.065 25 I HN 0.284 8.534 8.210 0.067 0.000 0.418 26 S N 0.412 116.096 115.700 -0.026 0.000 2.365 26 S HA -0.368 4.021 4.470 -0.136 0.000 0.225 26 S C 1.666 176.124 174.600 -0.238 0.000 1.039 26 S CA 3.293 61.395 58.200 -0.164 0.000 1.033 26 S CB -0.666 62.375 63.200 -0.265 0.000 0.887 26 S HN -0.022 8.295 8.310 0.011 0.000 0.447 27 F N 0.236 120.183 119.950 -0.005 0.000 2.293 27 F HA -0.104 4.419 4.527 -0.006 0.000 0.297 27 F C 2.057 177.853 175.800 -0.006 0.000 1.089 27 F CA 2.844 60.841 58.000 -0.006 0.000 1.377 27 F CB 0.079 39.077 39.000 -0.005 0.000 1.051 27 F HN -0.900 7.467 8.300 0.111 0.000 0.511 28 I N -2.145 118.516 120.570 0.151 0.000 2.480 28 I HA -0.223 3.998 4.170 0.086 0.000 0.251 28 I C 0.561 176.702 176.117 0.040 0.000 1.124 28 I CA 2.448 63.798 61.300 0.083 0.000 1.444 28 I CB 0.369 38.411 38.000 0.070 0.000 1.098 28 I HN 0.012 8.314 8.210 0.153 0.000 0.428 29 L N -1.058 120.176 121.223 0.019 0.000 3.047 29 L HA 0.277 4.616 4.340 -0.001 0.000 0.242 29 L C -0.939 175.918 176.870 -0.022 0.000 1.315 29 L CA -1.041 53.797 54.840 -0.003 0.000 1.042 29 L CB -1.245 40.809 42.059 -0.007 0.000 1.420 29 L HN -0.490 7.753 8.230 0.021 0.000 0.517 30 L N 0.000 121.211 121.223 -0.020 0.000 0.000 30 L HA 0.000 4.396 4.340 -0.077 -0.103 0.000 30 L CA 0.000 54.816 54.840 -0.040 0.000 0.000 30 L CB 0.000 42.054 42.059 -0.008 0.000 0.000 30 L HN 0.000 8.137 8.230 0.005 0.096 0.000