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 1izb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 I N 0.489 120.972 120.570 -0.145 0.000 2.264 2 I HA -0.125 4.041 4.170 -0.007 0.000 0.248 2 I C 2.518 178.532 176.117 -0.172 0.000 1.111 2 I CA 1.574 62.671 61.300 -0.337 0.000 1.382 2 I CB -0.108 37.422 38.000 -0.783 0.000 1.060 2 I HN 0.180 nan 8.210 nan 0.000 0.418 3 V N 1.095 120.933 119.914 -0.127 0.000 2.407 3 V HA -0.260 3.856 4.120 -0.007 0.000 0.248 3 V C 2.297 178.365 176.094 -0.043 0.000 1.055 3 V CA 1.968 64.221 62.300 -0.077 0.000 1.049 3 V CB -0.621 31.165 31.823 -0.063 0.000 0.662 3 V HN 0.433 nan 8.190 nan 0.000 0.455 4 E N 0.035 120.219 120.200 -0.027 0.000 2.047 4 E HA -0.184 4.162 4.350 -0.007 0.000 0.191 4 E C 2.325 178.926 176.600 0.003 0.000 0.987 4 E CA 1.141 57.538 56.400 -0.006 0.000 0.799 4 E CB -0.263 29.439 29.700 0.004 0.000 0.752 4 E HN 0.670 nan 8.360 nan 0.000 0.449 5 Q N -0.866 118.941 119.800 0.012 0.000 2.230 5 Q HA -0.030 4.306 4.340 -0.007 0.000 0.202 5 Q C 1.655 177.665 176.000 0.017 0.000 0.963 5 Q CA 1.168 56.989 55.803 0.031 0.000 0.866 5 Q CB 0.153 28.935 28.738 0.075 0.000 0.931 5 Q HN 0.328 nan 8.270 nan 0.000 0.452 6 c N -1.630 116.963 118.600 -0.011 0.000 2.964 6 c HA 0.174 4.740 4.570 -0.007 0.000 0.358 6 c C 2.515 176.595 174.090 -0.018 0.000 1.289 6 c CA -0.619 55.703 56.329 -0.013 0.000 1.856 6 c CB -0.336 42.154 42.510 -0.034 0.000 2.488 6 c HN 0.681 nan 8.230 nan 0.000 0.604 7 C N 0.558 119.843 119.300 -0.025 0.000 2.469 7 C HA 0.052 4.508 4.460 -0.007 0.000 0.309 7 C C 2.830 177.812 174.990 -0.012 0.000 1.385 7 C CA 1.536 60.541 59.018 -0.021 0.000 1.890 7 C CB -1.066 26.656 27.740 -0.030 0.000 2.245 7 C HN 0.594 nan 8.230 nan 0.000 0.530 8 T N 0.181 114.728 114.554 -0.011 0.000 2.668 8 T HA -0.036 4.310 4.350 -0.007 0.000 0.262 8 T C 1.174 175.874 174.700 -0.001 0.000 1.045 8 T CA 1.644 63.741 62.100 -0.005 0.000 1.152 8 T CB -0.381 68.484 68.868 -0.005 0.000 0.864 8 T HN 0.552 nan 8.240 nan 0.000 0.419 9 S N 0.057 115.758 115.700 0.002 0.000 2.623 9 S HA 0.605 5.071 4.470 -0.007 0.000 0.278 9 S C -0.257 174.348 174.600 0.009 0.000 1.148 9 S CA -0.973 57.232 58.200 0.008 0.000 1.028 9 S CB 0.113 63.321 63.200 0.013 0.000 1.145 9 S HN 0.404 nan 8.310 nan 0.000 0.523 10 I N -0.020 120.559 120.570 0.015 0.000 2.530 10 I HA 0.790 4.956 4.170 -0.007 0.000 0.297 10 I C -0.607 175.528 176.117 0.029 0.000 1.011 10 I CA -0.918 60.393 61.300 0.018 0.000 1.107 10 I CB 1.367 39.377 38.000 0.017 0.000 1.285 10 I HN 0.745 nan 8.210 nan 0.000 0.436 11 c N 2.356 120.976 118.600 0.032 0.000 2.994 11 c HA 0.879 5.445 4.570 -0.007 0.000 0.304 11 c C 0.338 174.460 174.090 0.053 0.000 1.273 11 c CA -0.363 55.997 56.329 0.051 0.000 1.537 11 c CB 1.052 43.601 42.510 0.064 0.000 2.001 11 c HN 1.022 nan 8.230 nan 0.000 0.471 12 S N 1.151 116.897 115.700 0.077 0.000 2.693 12 S HA 0.557 5.023 4.470 -0.007 0.000 0.276 12 S C 0.551 175.184 174.600 0.056 0.000 1.192 12 S CA -0.607 57.645 58.200 0.087 0.000 0.994 12 S CB 0.699 63.998 63.200 0.165 0.000 1.012 12 S HN 0.726 nan 8.310 nan 0.000 0.550 13 L N 0.108 121.313 121.223 -0.030 0.000 2.275 13 L HA 0.082 4.418 4.340 -0.007 0.000 0.215 13 L C 1.900 178.685 176.870 -0.142 0.000 1.119 13 L CA 1.428 56.193 54.840 -0.125 0.000 0.790 13 L CB -1.574 40.350 42.059 -0.226 0.000 0.919 13 L HN 0.745 nan 8.230 nan 0.000 0.443 14 Y N -0.351 119.965 120.300 0.026 0.000 2.242 14 Y HA -0.207 4.342 4.550 -0.002 0.000 0.291 14 Y C 2.609 178.522 175.900 0.022 0.000 1.137 14 Y CA 1.148 59.259 58.100 0.018 0.000 1.181 14 Y CB -0.439 38.028 38.460 0.010 0.000 0.989 14 Y HN 0.293 nan 8.280 nan 0.000 0.527 15 Q N -0.255 119.653 119.800 0.180 0.000 2.083 15 Q HA -0.104 4.232 4.340 -0.007 0.000 0.198 15 Q C 2.158 178.260 176.000 0.170 0.000 0.969 15 Q CA 1.228 57.116 55.803 0.142 0.000 0.838 15 Q CB -0.279 28.546 28.738 0.144 0.000 0.900 15 Q HN 0.478 nan 8.270 nan 0.000 0.436 16 L N 0.861 122.188 121.223 0.174 0.000 2.191 16 L HA -0.171 4.165 4.340 -0.007 0.000 0.212 16 L C 2.034 179.018 176.870 0.191 0.000 1.103 16 L CA 0.883 55.873 54.840 0.251 0.000 0.769 16 L CB -0.424 41.712 42.059 0.127 0.000 0.908 16 L HN 0.266 nan 8.230 nan 0.000 0.438 17 E N 0.574 120.821 120.200 0.078 0.000 2.333 17 E HA -0.197 4.149 4.350 -0.007 0.000 0.198 17 E C 1.430 178.002 176.600 -0.046 0.000 1.007 17 E CA 0.836 57.253 56.400 0.028 0.000 0.845 17 E CB -0.184 29.539 29.700 0.039 0.000 0.766 17 E HN 0.656 nan 8.360 nan 0.000 0.507 18 N N -0.676 117.920 118.700 -0.172 0.000 2.512 18 N HA -0.110 4.626 4.740 -0.007 0.000 0.183 18 N C 0.539 175.672 175.510 -0.628 0.000 1.073 18 N CA 0.504 53.301 53.050 -0.420 0.000 0.911 18 N CB 0.149 38.297 38.487 -0.564 0.000 0.964 18 N HN 0.203 nan 8.380 nan 0.000 0.447 19 Y N -0.266 120.040 120.300 0.010 0.000 2.458 19 Y HA 0.293 4.840 4.550 -0.005 0.000 0.256 19 Y C 0.639 176.542 175.900 0.004 0.000 1.159 19 Y CA -1.042 57.062 58.100 0.006 0.000 1.261 19 Y CB -0.295 38.167 38.460 0.004 0.000 1.119 19 Y HN -0.019 nan 8.280 nan 0.000 0.524 20 C N 1.874 121.203 119.300 0.048 0.000 2.604 20 C HA 0.157 4.613 4.460 -0.007 0.000 0.396 20 C C 0.924 175.926 174.990 0.021 0.000 1.282 20 C CA -0.845 58.196 59.018 0.039 0.000 2.292 20 C CB -0.164 27.588 27.740 0.020 0.000 2.633 20 C HN 0.390 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667