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 1b4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISSVCVXSY RGRKSGNKPP SKTCLKEEMA 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N -0.312 120.261 120.570 0.005 0.000 2.743 2 I HA 0.175 4.346 4.170 0.003 0.000 0.292 2 I C -1.318 174.801 176.117 0.004 0.000 1.343 2 I CA 0.252 61.554 61.300 0.004 0.000 1.038 2 I CB 2.089 40.092 38.000 0.006 0.000 1.311 2 I HN -0.126 8.088 8.210 0.005 0.000 0.426 3 S N 7.596 123.297 115.700 0.002 0.000 3.477 3 S HA -0.343 4.128 4.470 0.002 0.000 0.357 3 S C -0.258 174.343 174.600 0.002 0.000 1.083 3 S CA 1.494 59.696 58.200 0.002 0.000 1.042 3 S CB -0.523 62.678 63.200 0.003 0.000 0.911 3 S HN 0.647 8.958 8.310 0.002 0.000 0.490 4 S N -3.791 111.910 115.700 0.002 0.000 3.358 4 S HA -0.268 4.203 4.470 0.001 0.000 0.309 4 S C 0.069 174.671 174.600 0.003 0.000 1.247 4 S CA 1.850 60.051 58.200 0.002 0.000 0.961 4 S CB -0.329 62.872 63.200 0.001 0.000 1.074 4 S HN -0.009 8.271 8.310 0.001 0.031 0.625 5 V N -0.938 118.979 119.914 0.004 0.000 2.446 5 V HA -0.173 3.949 4.120 0.005 0.000 0.244 5 V C 0.163 176.261 176.094 0.007 0.000 1.039 5 V CA 2.555 64.859 62.300 0.005 0.000 1.045 5 V CB 0.597 32.423 31.823 0.006 0.000 0.681 5 V HN 0.058 8.078 8.190 0.004 0.173 0.459 6 C N -1.599 117.706 119.300 0.008 0.000 2.561 6 C HA 0.155 4.622 4.460 0.011 0.000 0.319 6 C C -0.968 174.027 174.990 0.009 0.000 1.198 6 C CA -1.051 57.974 59.018 0.011 0.000 1.665 6 C CB 2.696 30.445 27.740 0.015 0.000 2.258 6 C HN -0.485 7.749 8.230 0.007 0.000 0.493 10 Y N 1.234 121.534 120.300 -0.000 0.000 2.501 10 Y HA -0.270 4.280 4.550 -0.000 0.000 0.097 10 Y C -1.380 174.520 175.900 -0.000 0.000 1.696 10 Y CA 0.210 58.310 58.100 -0.000 0.000 1.423 10 Y CB 0.365 38.825 38.460 -0.000 0.000 2.068 10 Y HN -0.003 8.364 8.280 0.145 0.000 0.253 11 R N 2.486 122.512 120.500 -0.790 0.000 2.244 11 R HA 0.013 4.071 4.340 -0.469 0.000 0.111 11 R C -0.108 175.392 176.300 -1.333 0.000 0.601 11 R CA 0.250 55.897 56.100 -0.756 0.000 1.800 11 R CB 0.345 30.472 30.300 -0.289 0.000 0.620 11 R HN 0.191 8.338 8.270 -0.205 0.000 0.671 12 G N -2.313 106.128 108.800 -0.597 0.000 3.969 12 G HA2 0.315 4.069 3.960 -0.343 0.000 0.291 12 G HA3 0.315 4.172 3.960 -0.171 0.000 0.291 12 G C -1.822 173.113 174.900 0.059 0.000 1.016 12 G CA -0.118 44.816 45.100 -0.276 0.000 0.819 12 G HN 0.104 8.196 8.290 -0.331 0.000 0.493 13 R N -3.092 117.511 120.500 0.173 0.000 2.997 13 R HA 0.118 4.542 4.340 0.140 0.000 0.358 13 R C -0.125 176.339 176.300 0.273 0.000 1.191 13 R CA -1.274 54.945 56.100 0.198 0.000 1.113 13 R CB -1.658 28.704 30.300 0.104 0.000 1.433 13 R HN -0.394 7.881 8.270 0.109 0.060 0.584 14 K N 1.600 122.192 120.400 0.320 0.000 3.216 14 K HA -0.029 4.283 4.320 -0.012 0.000 0.277 14 K C -0.358 176.240 176.600 -0.003 0.000 1.246 14 K CA -0.295 55.992 56.287 -0.001 0.000 1.227 14 K CB -2.160 30.102 32.500 -0.396 0.000 1.487 14 K HN 0.159 8.704 8.250 0.492 0.000 0.341 15 S N 0.990 116.711 115.700 0.035 0.000 3.559 15 S HA -0.281 4.203 4.470 0.024 0.000 0.369 15 S C -0.706 173.902 174.600 0.012 0.000 0.987 15 S CA 1.217 59.428 58.200 0.017 0.000 1.187 15 S CB -1.060 62.139 63.200 -0.003 0.000 0.914 15 S HN 0.239 8.496 8.310 0.065 0.092 0.480 16 G N -1.632 107.186 108.800 0.030 0.000 2.409 16 G HA2 -0.176 3.798 3.960 0.023 0.000 0.231 16 G HA3 -0.176 3.790 3.960 0.011 0.000 0.231 16 G C -2.967 171.959 174.900 0.044 0.000 3.185 16 G CA -0.391 44.724 45.100 0.025 0.000 0.941 16 G HN -0.027 8.294 8.290 0.051 0.000 0.556 17 N N -0.392 118.344 118.700 0.059 0.000 2.610 17 N HA 0.424 5.209 4.740 0.075 0.000 0.264 17 N C -1.411 174.129 175.510 0.050 0.000 1.348 17 N CA -0.906 52.190 53.050 0.077 0.000 0.819 17 N CB 2.481 41.051 38.487 0.138 0.000 1.521 17 N HN -0.429 7.981 8.380 0.051 0.000 0.497 18 K N 2.124 122.550 120.400 0.043 0.000 2.402 18 K HA 0.108 4.442 4.320 0.022 0.000 0.285 18 K C -1.881 174.731 176.600 0.020 0.000 1.054 18 K CA -1.255 55.048 56.287 0.026 0.000 1.001 18 K CB -0.189 32.324 32.500 0.022 0.000 0.946 18 K HN 0.181 8.462 8.250 0.052 0.000 0.473 19 P HA 0.345 4.772 4.420 0.010 0.000 0.285 19 P C -2.102 175.201 177.300 0.004 0.000 1.259 19 P CA -2.164 60.942 63.100 0.010 0.000 0.794 19 P CB 0.296 32.002 31.700 0.011 0.000 0.940 20 P HA -0.062 4.356 4.420 -0.003 0.000 0.216 20 P C 0.782 178.081 177.300 -0.001 0.000 1.153 20 P CA 1.771 64.870 63.100 -0.003 0.000 0.844 20 P CB 0.262 31.957 31.700 -0.008 0.000 0.787 21 S N -2.575 113.124 115.700 -0.001 0.000 2.481 21 S HA -0.155 4.315 4.470 -0.001 0.000 0.231 21 S C 0.583 175.184 174.600 0.002 0.000 0.996 21 S CA 1.758 59.958 58.200 0.000 0.000 0.942 21 S CB -0.094 63.106 63.200 0.000 0.000 0.768 21 S HN -0.121 8.189 8.310 -0.001 0.000 0.520 22 K N 1.556 121.957 120.400 0.003 0.000 2.682 22 K HA 0.178 4.500 4.320 0.003 0.000 0.189 22 K C -1.376 175.227 176.600 0.005 0.000 1.062 22 K CA -0.467 55.822 56.287 0.004 0.000 0.997 22 K CB 0.082 32.585 32.500 0.005 0.000 1.405 22 K HN -0.561 7.540 8.250 0.003 0.151 0.588 23 T N 0.092 114.648 114.554 0.003 0.000 3.258 23 T HA 0.056 4.535 4.350 0.005 -0.126 0.263 23 T C -0.078 174.625 174.700 0.003 0.000 0.983 23 T CA -0.387 61.715 62.100 0.004 0.000 0.907 23 T CB -0.142 68.728 68.868 0.002 0.000 1.096 23 T HN 0.023 8.265 8.240 0.002 0.000 0.556 24 C N 1.262 120.564 119.300 0.003 0.000 3.401 24 C HA 0.143 4.604 4.460 0.003 0.000 0.204 24 C C -0.985 174.007 174.990 0.003 0.000 1.522 24 C CA -0.729 58.291 59.018 0.003 0.000 1.409 24 C CB 0.118 27.860 27.740 0.002 0.000 1.967 24 C HN -0.097 8.055 8.230 0.004 0.080 0.496 25 L N -1.051 120.175 121.223 0.004 0.000 3.193 25 L HA 0.324 4.667 4.340 0.004 0.000 0.305 25 L C -0.812 176.061 176.870 0.004 0.000 1.299 25 L CA -0.664 54.178 54.840 0.004 0.000 0.904 25 L CB 0.023 42.085 42.059 0.005 0.000 1.331 25 L HN 0.184 8.801 8.230 0.005 -0.384 0.588 26 K N -0.963 119.439 120.400 0.004 0.000 3.257 26 K HA -0.379 4.124 4.320 0.003 -0.181 0.270 26 K C -0.134 176.469 176.600 0.004 0.000 0.984 26 K CA 0.318 56.607 56.287 0.004 0.000 0.739 26 K CB -1.734 30.767 32.500 0.003 0.000 1.351 26 K HN -0.282 7.971 8.250 0.003 0.000 0.463 27 E N -2.892 117.311 120.200 0.005 0.000 2.418 27 E HA -0.278 4.076 4.350 0.007 0.000 0.197 27 E C 0.037 176.640 176.600 0.006 0.000 1.026 27 E CA 1.700 58.103 56.400 0.006 0.000 0.862 27 E CB 0.084 29.789 29.700 0.007 0.000 0.799 27 E HN 0.303 8.666 8.360 0.005 0.000 0.518 28 E N -1.269 118.933 120.200 0.005 0.000 4.127 28 E HA -0.098 4.255 4.350 0.005 0.000 0.334 28 E C -0.003 176.599 176.600 0.004 0.000 1.483 28 E CA -0.627 55.776 56.400 0.004 0.000 1.817 28 E CB 0.187 29.889 29.700 0.004 0.000 1.406 28 E HN -0.548 7.757 8.360 0.004 0.058 0.813 29 M N 3.158 122.760 119.600 0.003 0.000 3.254 29 M HA -0.222 4.260 4.480 0.003 0.000 0.257 29 M C -0.812 175.490 176.300 0.003 0.000 1.490 29 M CA 0.134 55.436 55.300 0.003 0.000 1.620 29 M CB -2.230 30.372 32.600 0.003 0.000 1.157 29 M HN 0.097 8.389 8.290 0.003 0.000 0.541 30 A N 0.000 122.822 122.820 0.003 0.000 2.254 30 A HA 0.000 4.321 4.320 0.002 0.000 0.244 30 A CA 0.000 52.038 52.037 0.002 0.000 0.836 30 A CB 0.000 19.001 19.000 0.002 0.000 0.831 30 A HN 0.000 8.118 8.150 0.003 0.034 0.486