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 1qiz_1_G 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 I N 1.491 122.005 120.570 -0.094 0.000 2.353 2 I HA -0.009 4.154 4.170 -0.012 0.000 0.248 2 I C 2.588 178.585 176.117 -0.199 0.000 1.119 2 I CA 1.241 62.329 61.300 -0.354 0.000 1.417 2 I CB -0.002 37.596 38.000 -0.671 0.000 1.078 2 I HN 0.118 nan 8.210 nan 0.000 0.421 3 V N 1.351 121.192 119.914 -0.121 0.000 2.332 3 V HA -0.255 3.857 4.120 -0.012 0.000 0.248 3 V C 2.535 178.603 176.094 -0.043 0.000 1.055 3 V CA 1.880 64.135 62.300 -0.074 0.000 1.038 3 V CB -0.771 31.021 31.823 -0.052 0.000 0.651 3 V HN 0.448 nan 8.190 nan 0.000 0.450 4 E N -0.282 119.904 120.200 -0.024 0.000 2.072 4 E HA -0.242 4.101 4.350 -0.012 0.000 0.191 4 E C 2.190 178.794 176.600 0.006 0.000 0.985 4 E CA 1.381 57.779 56.400 -0.003 0.000 0.801 4 E CB -0.263 29.445 29.700 0.013 0.000 0.750 4 E HN 0.726 nan 8.360 nan 0.000 0.452 5 Q N -0.383 119.426 119.800 0.015 0.000 2.123 5 Q HA -0.090 4.243 4.340 -0.012 0.000 0.199 5 Q C 1.368 177.378 176.000 0.017 0.000 0.966 5 Q CA 1.401 57.226 55.803 0.038 0.000 0.845 5 Q CB 0.177 28.974 28.738 0.099 0.000 0.907 5 Q HN 0.237 nan 8.270 nan 0.000 0.439 6 c N -1.013 117.575 118.600 -0.021 0.000 3.183 6 c HA 0.313 4.876 4.570 -0.012 0.000 0.285 6 c C 1.632 175.706 174.090 -0.027 0.000 1.313 6 c CA -0.699 55.615 56.329 -0.026 0.000 1.711 6 c CB -0.438 42.035 42.510 -0.062 0.000 2.135 6 c HN 0.601 nan 8.230 nan 0.000 0.651 7 C N -0.166 119.119 119.300 -0.025 0.000 2.926 7 C HA 0.080 4.532 4.460 -0.012 0.000 0.272 7 C C 2.510 177.494 174.990 -0.010 0.000 1.249 7 C CA 0.582 59.588 59.018 -0.020 0.000 1.691 7 C CB -1.260 26.465 27.740 -0.025 0.000 1.983 7 C HN 0.654 nan 8.230 nan 0.000 0.615 8 T N 0.980 115.531 114.554 -0.005 0.000 2.983 8 T HA 0.055 4.398 4.350 -0.012 0.000 0.250 8 T C 0.806 175.508 174.700 0.004 0.000 1.037 8 T CA 1.241 63.342 62.100 0.001 0.000 1.142 8 T CB 0.105 68.975 68.868 0.004 0.000 0.876 8 T HN 0.623 nan 8.240 nan 0.000 0.455 9 S N -0.092 115.612 115.700 0.007 0.000 2.588 9 S HA 0.632 5.094 4.470 -0.012 0.000 0.275 9 S C -0.798 173.809 174.600 0.013 0.000 1.130 9 S CA -1.003 57.204 58.200 0.011 0.000 0.855 9 S CB 1.310 64.520 63.200 0.017 0.000 1.116 9 S HN 0.251 nan 8.310 nan 0.000 0.472 10 I N 1.364 121.943 120.570 0.015 0.000 2.517 10 I HA 0.132 4.295 4.170 -0.012 0.000 0.285 10 I C -0.142 175.993 176.117 0.030 0.000 1.106 10 I CA -0.252 61.059 61.300 0.018 0.000 1.402 10 I CB -0.113 37.898 38.000 0.018 0.000 1.399 10 I HN 0.566 nan 8.210 nan 0.000 0.535 11 c N 5.747 124.365 118.600 0.031 0.000 2.369 11 c HA 0.345 4.907 4.570 -0.012 0.000 0.358 11 c C 1.034 175.159 174.090 0.059 0.000 1.274 11 c CA -0.617 55.744 56.329 0.053 0.000 1.935 11 c CB 0.465 43.010 42.510 0.057 0.000 2.431 11 c HN 0.899 nan 8.230 nan 0.000 0.545 12 S N 3.475 119.228 115.700 0.089 0.000 2.634 12 S HA 0.308 4.770 4.470 -0.012 0.000 0.261 12 S C 1.053 175.690 174.600 0.062 0.000 1.271 12 S CA -0.528 57.734 58.200 0.102 0.000 0.985 12 S CB 0.317 63.641 63.200 0.207 0.000 0.968 12 S HN 0.638 nan 8.310 nan 0.000 0.568 13 L N -0.334 120.872 121.223 -0.029 0.000 2.083 13 L HA -0.117 4.216 4.340 -0.012 0.000 0.209 13 L C 2.330 179.072 176.870 -0.213 0.000 1.083 13 L CA 1.493 56.238 54.840 -0.158 0.000 0.752 13 L CB -0.800 41.097 42.059 -0.271 0.000 0.899 13 L HN 0.717 nan 8.230 nan 0.000 0.433 14 Y N 0.619 120.937 120.300 0.030 0.000 2.181 14 Y HA -0.254 4.289 4.550 -0.012 0.000 0.288 14 Y C 2.904 178.825 175.900 0.035 0.000 1.146 14 Y CA 1.270 59.385 58.100 0.025 0.000 1.164 14 Y CB -0.547 37.923 38.460 0.016 0.000 0.982 14 Y HN 0.258 nan 8.280 nan 0.000 0.515 15 Q N -0.108 119.819 119.800 0.213 0.000 2.167 15 Q HA -0.126 4.207 4.340 -0.012 0.000 0.202 15 Q C 2.155 178.281 176.000 0.211 0.000 0.970 15 Q CA 1.406 57.311 55.803 0.169 0.000 0.855 15 Q CB -0.471 28.369 28.738 0.170 0.000 0.911 15 Q HN 0.514 nan 8.270 nan 0.000 0.438 16 L N 0.933 122.267 121.223 0.185 0.000 2.217 16 L HA -0.116 4.216 4.340 -0.012 0.000 0.211 16 L C 2.455 179.462 176.870 0.229 0.000 1.107 16 L CA 0.886 55.881 54.840 0.259 0.000 0.783 16 L CB -0.367 41.752 42.059 0.100 0.000 0.919 16 L HN 0.282 nan 8.230 nan 0.000 0.442 17 E N 0.662 120.917 120.200 0.092 0.000 2.204 17 E HA -0.239 4.103 4.350 -0.012 0.000 0.195 17 E C 1.644 178.258 176.600 0.022 0.000 0.990 17 E CA 0.958 57.383 56.400 0.042 0.000 0.821 17 E CB 0.118 29.816 29.700 -0.003 0.000 0.750 17 E HN 0.439 nan 8.360 nan 0.000 0.477 18 N N -0.206 118.473 118.700 -0.035 0.000 2.348 18 N HA -0.164 4.568 4.740 -0.012 0.000 0.185 18 N C 0.528 175.855 175.510 -0.305 0.000 1.019 18 N CA 0.980 53.904 53.050 -0.210 0.000 0.880 18 N CB -0.198 38.014 38.487 -0.459 0.000 0.965 18 N HN 0.373 nan 8.380 nan 0.000 0.437 19 Y N -0.472 119.832 120.300 0.006 0.000 2.466 19 Y HA 0.229 4.779 4.550 -0.001 0.000 0.272 19 Y C 1.023 176.923 175.900 -0.001 0.000 1.169 19 Y CA -0.732 57.370 58.100 0.002 0.000 1.285 19 Y CB -0.198 38.263 38.460 0.001 0.000 1.078 19 Y HN -0.094 nan 8.280 nan 0.000 0.523 20 C N 0.857 120.213 119.300 0.093 0.000 2.649 20 C HA 0.043 4.496 4.460 -0.012 0.000 0.377 20 C C 1.166 176.176 174.990 0.034 0.000 1.321 20 C CA -0.638 58.413 59.018 0.056 0.000 2.368 20 C CB -0.275 27.483 27.740 0.030 0.000 2.597 20 C HN 0.493 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667