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 1iza_1_A 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 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 I N 0.666 121.139 120.570 -0.161 0.000 2.353 2 I HA -0.019 4.147 4.170 -0.007 0.000 0.248 2 I C 2.539 178.539 176.117 -0.195 0.000 1.119 2 I CA 1.298 62.375 61.300 -0.371 0.000 1.417 2 I CB -0.075 37.591 38.000 -0.557 0.000 1.078 2 I HN 0.243 nan 8.210 nan 0.000 0.421 3 V N 2.019 121.860 119.914 -0.121 0.000 2.223 3 V HA -0.261 3.854 4.120 -0.007 0.000 0.244 3 V C 2.623 178.690 176.094 -0.045 0.000 1.045 3 V CA 2.253 64.507 62.300 -0.075 0.000 1.000 3 V CB -1.255 30.533 31.823 -0.058 0.000 0.635 3 V HN 0.595 nan 8.190 nan 0.000 0.445 4 E N 0.708 120.894 120.200 -0.023 0.000 2.338 4 E HA -0.279 4.067 4.350 -0.007 0.000 0.197 4 E C 2.022 178.629 176.600 0.012 0.000 1.007 4 E CA 1.574 57.971 56.400 -0.004 0.000 0.849 4 E CB -0.270 29.432 29.700 0.004 0.000 0.774 4 E HN 0.745 nan 8.360 nan 0.000 0.506 5 Q N -0.441 119.371 119.800 0.020 0.000 2.212 5 Q HA 0.008 4.344 4.340 -0.007 0.000 0.199 5 Q C 0.926 176.955 176.000 0.049 0.000 0.950 5 Q CA 1.317 57.155 55.803 0.058 0.000 0.863 5 Q CB 0.244 29.063 28.738 0.135 0.000 0.944 5 Q HN 0.365 nan 8.270 nan 0.000 0.465 6 c N -1.373 117.232 118.600 0.010 0.000 3.385 6 c HA 0.330 4.896 4.570 -0.007 0.000 0.288 6 c C 1.540 175.623 174.090 -0.011 0.000 1.429 6 c CA -0.705 55.626 56.329 0.003 0.000 1.778 6 c CB -0.414 42.076 42.510 -0.032 0.000 2.503 6 c HN 0.610 nan 8.230 nan 0.000 0.646 7 C N 0.248 119.539 119.300 -0.014 0.000 2.426 7 C HA 0.027 4.483 4.460 -0.007 0.000 0.436 7 C C 2.922 177.909 174.990 -0.006 0.000 1.380 7 C CA 1.322 60.331 59.018 -0.015 0.000 2.446 7 C CB -0.915 26.811 27.740 -0.022 0.000 2.794 7 C HN 0.710 nan 8.230 nan 0.000 0.559 8 T N 0.116 114.668 114.554 -0.003 0.000 2.812 8 T HA -0.009 4.337 4.350 -0.007 0.000 0.264 8 T C 1.066 175.770 174.700 0.006 0.000 1.042 8 T CA 1.692 63.793 62.100 0.001 0.000 1.140 8 T CB -0.272 68.597 68.868 0.002 0.000 0.870 8 T HN 0.412 nan 8.240 nan 0.000 0.445 9 S N 0.542 116.249 115.700 0.011 0.000 2.521 9 S HA 0.694 5.160 4.470 -0.007 0.000 0.278 9 S C -0.293 174.319 174.600 0.020 0.000 1.140 9 S CA -0.883 57.327 58.200 0.017 0.000 1.028 9 S CB 0.576 63.790 63.200 0.024 0.000 1.203 9 S HN 0.492 nan 8.310 nan 0.000 0.491 10 I N 0.704 121.291 120.570 0.028 0.000 2.548 10 I HA 0.381 4.547 4.170 -0.007 0.000 0.287 10 I C -1.565 174.580 176.117 0.046 0.000 1.103 10 I CA -0.554 60.764 61.300 0.030 0.000 1.049 10 I CB 0.735 38.750 38.000 0.025 0.000 1.232 10 I HN 0.598 nan 8.210 nan 0.000 0.429 11 c N 5.044 123.676 118.600 0.052 0.000 2.370 11 c HA 0.638 5.204 4.570 -0.007 0.000 0.354 11 c C 0.920 175.051 174.090 0.067 0.000 1.218 11 c CA -0.424 55.951 56.329 0.076 0.000 2.154 11 c CB 0.938 43.512 42.510 0.108 0.000 2.391 11 c HN 0.816 nan 8.230 nan 0.000 0.540 12 S N 3.292 119.048 115.700 0.092 0.000 2.713 12 S HA 0.395 4.861 4.470 -0.007 0.000 0.277 12 S C 0.857 175.467 174.600 0.018 0.000 1.168 12 S CA -0.600 57.656 58.200 0.094 0.000 0.994 12 S CB 0.616 63.943 63.200 0.212 0.000 1.054 12 S HN 0.877 nan 8.310 nan 0.000 0.555 13 L N -0.397 120.738 121.223 -0.145 0.000 2.610 13 L HA 0.193 4.529 4.340 -0.007 0.000 0.232 13 L C 0.577 177.254 176.870 -0.323 0.000 1.149 13 L CA 1.008 55.692 54.840 -0.260 0.000 0.872 13 L CB -1.912 39.962 42.059 -0.307 0.000 0.992 13 L HN 0.762 nan 8.230 nan 0.000 0.447 14 Y N 0.251 120.563 120.300 0.019 0.000 2.389 14 Y HA 0.113 4.662 4.550 -0.002 0.000 0.292 14 Y C 2.866 178.761 175.900 -0.007 0.000 1.117 14 Y CA 0.762 58.864 58.100 0.004 0.000 1.195 14 Y CB -0.220 38.240 38.460 -0.000 0.000 1.076 14 Y HN 0.201 nan 8.280 nan 0.000 0.548 15 Q N -0.457 119.438 119.800 0.158 0.000 2.172 15 Q HA -0.119 4.217 4.340 -0.007 0.000 0.200 15 Q C 1.800 177.840 176.000 0.067 0.000 0.964 15 Q CA 0.843 56.699 55.803 0.088 0.000 0.855 15 Q CB -0.057 28.754 28.738 0.122 0.000 0.918 15 Q HN 0.328 nan 8.270 nan 0.000 0.444 16 L N 0.626 121.938 121.223 0.149 0.000 2.270 16 L HA -0.054 4.281 4.340 -0.007 0.000 0.210 16 L C 1.875 178.859 176.870 0.190 0.000 1.104 16 L CA 1.568 56.582 54.840 0.291 0.000 0.804 16 L CB -0.223 41.926 42.059 0.150 0.000 0.937 16 L HN 0.179 nan 8.230 nan 0.000 0.450 17 E N -0.924 119.305 120.200 0.049 0.000 2.274 17 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 17 E C 1.511 178.083 176.600 -0.046 0.000 0.996 17 E CA 0.468 56.876 56.400 0.013 0.000 0.840 17 E CB 0.184 29.887 29.700 0.005 0.000 0.772 17 E HN 0.507 nan 8.360 nan 0.000 0.491 18 N N 0.302 118.895 118.700 -0.177 0.000 2.137 18 N HA -0.201 4.535 4.740 -0.007 0.000 0.190 18 N C 0.844 176.174 175.510 -0.300 0.000 1.017 18 N CA 1.139 53.993 53.050 -0.327 0.000 0.859 18 N CB -0.475 37.689 38.487 -0.539 0.000 1.002 18 N HN 0.351 nan 8.380 nan 0.000 0.428 19 Y N 0.398 120.703 120.300 0.008 0.000 2.519 19 Y HA 0.124 4.671 4.550 -0.005 0.000 0.311 19 Y C 1.120 177.021 175.900 0.001 0.000 1.207 19 Y CA -0.705 57.398 58.100 0.004 0.000 1.289 19 Y CB -0.668 37.793 38.460 0.002 0.000 1.059 19 Y HN -0.039 nan 8.280 nan 0.000 0.507 20 C N -0.042 119.308 119.300 0.084 0.000 2.396 20 C HA 0.250 4.706 4.460 -0.007 0.000 0.359 20 C C 1.077 176.091 174.990 0.041 0.000 1.307 20 C CA -1.025 58.026 59.018 0.056 0.000 2.392 20 C CB 0.350 28.110 27.740 0.033 0.000 2.245 20 C HN 0.426 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.499 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667