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 1os4_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.964 174.900 0.106 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 I N 1.955 122.625 120.570 0.167 0.000 2.361 2 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 2 I C 2.790 178.997 176.117 0.149 0.000 1.133 2 I CA 1.792 63.195 61.300 0.172 0.000 1.413 2 I CB 0.057 38.195 38.000 0.229 0.000 1.073 2 I HN 0.502 nan 8.210 nan 0.000 0.424 3 V N -1.026 118.964 119.914 0.126 0.000 2.453 3 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 3 V C 2.632 178.729 176.094 0.005 0.000 1.048 3 V CA 1.921 64.218 62.300 -0.004 0.000 1.049 3 V CB -1.602 30.137 31.823 -0.139 0.000 0.672 3 V HN 0.456 nan 8.190 nan 0.000 0.457 4 E N 0.523 120.737 120.200 0.023 0.000 2.077 4 E HA -0.308 4.041 4.350 -0.001 0.000 0.193 4 E C 2.235 178.847 176.600 0.021 0.000 0.989 4 E CA 1.767 58.177 56.400 0.017 0.000 0.800 4 E CB -0.777 28.936 29.700 0.023 0.000 0.746 4 E HN 0.828 nan 8.360 nan 0.000 0.452 5 Q N -0.605 119.216 119.800 0.035 0.000 2.061 5 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 5 Q C 2.427 178.444 176.000 0.029 0.000 0.984 5 Q CA 2.048 57.871 55.803 0.034 0.000 0.846 5 Q CB -0.589 28.177 28.738 0.046 0.000 0.902 5 Q HN 0.665 nan 8.270 nan 0.000 0.421 6 c N -0.200 118.420 118.600 0.032 0.000 2.403 6 c HA -0.186 4.383 4.570 -0.001 0.000 0.277 6 c C 3.014 177.110 174.090 0.011 0.000 1.248 6 c CA 0.879 57.221 56.329 0.023 0.000 1.762 6 c CB -1.260 41.261 42.510 0.018 0.000 2.014 6 c HN 0.782 nan 8.230 nan 0.000 0.486 7 C N 0.950 120.253 119.300 0.005 0.000 2.524 7 C HA -0.010 4.450 4.460 -0.001 0.000 0.284 7 C C 3.124 178.116 174.990 0.004 0.000 1.346 7 C CA 1.660 60.679 59.018 0.001 0.000 1.739 7 C CB -1.389 26.348 27.740 -0.006 0.000 2.119 7 C HN 0.740 nan 8.230 nan 0.000 0.501 8 T N -1.771 112.787 114.554 0.007 0.000 2.857 8 T HA 0.004 4.353 4.350 -0.001 0.000 0.266 8 T C 1.481 176.186 174.700 0.009 0.000 1.048 8 T CA 1.920 64.024 62.100 0.007 0.000 1.139 8 T CB -0.267 68.607 68.868 0.009 0.000 0.874 8 T HN 0.517 nan 8.240 nan 0.000 0.455 9 S N 0.543 116.250 115.700 0.013 0.000 4.167 9 S HA 0.724 5.193 4.470 -0.001 0.000 0.194 9 S C -0.534 174.075 174.600 0.015 0.000 1.053 9 S CA -0.221 57.988 58.200 0.014 0.000 1.663 9 S CB 0.265 63.475 63.200 0.017 0.000 0.938 9 S HN 0.698 nan 8.310 nan 0.000 0.804 10 I N -0.115 120.467 120.570 0.020 0.000 3.102 10 I HA 0.789 4.958 4.170 -0.001 0.000 0.310 10 I C -0.843 175.292 176.117 0.031 0.000 1.246 10 I CA -1.181 60.132 61.300 0.022 0.000 0.979 10 I CB 1.714 39.727 38.000 0.021 0.000 1.267 10 I HN 0.833 nan 8.210 nan 0.000 0.451 11 c N 0.858 119.480 118.600 0.036 0.000 3.335 11 c HA 0.945 5.515 4.570 -0.001 0.000 0.356 11 c C -0.137 173.987 174.090 0.056 0.000 1.570 11 c CA -0.047 56.312 56.329 0.050 0.000 1.271 11 c CB 1.141 43.685 42.510 0.058 0.000 1.873 11 c HN 1.185 nan 8.230 nan 0.000 0.439 12 S N 0.087 115.833 115.700 0.077 0.000 2.600 12 S HA 0.601 5.071 4.470 -0.001 0.000 0.300 12 S C 0.577 175.217 174.600 0.067 0.000 1.087 12 S CA -0.837 57.422 58.200 0.098 0.000 0.965 12 S CB 1.046 64.354 63.200 0.180 0.000 1.089 12 S HN 0.872 nan 8.310 nan 0.000 0.496 13 L N 0.181 121.396 121.223 -0.013 0.000 2.079 13 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 13 L C 2.083 178.871 176.870 -0.138 0.000 1.081 13 L CA 1.629 56.394 54.840 -0.125 0.000 0.752 13 L CB -0.920 40.980 42.059 -0.264 0.000 0.896 13 L HN 0.748 nan 8.230 nan 0.000 0.433 14 Y N 0.569 120.881 120.300 0.021 0.000 2.165 14 Y HA -0.290 4.260 4.550 -0.001 0.000 0.286 14 Y C 2.844 178.753 175.900 0.016 0.000 1.155 14 Y CA 1.412 59.521 58.100 0.015 0.000 1.164 14 Y CB -0.582 37.883 38.460 0.008 0.000 0.978 14 Y HN 0.226 nan 8.280 nan 0.000 0.513 15 Q N -0.293 119.607 119.800 0.167 0.000 2.167 15 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 15 Q C 2.194 178.254 176.000 0.100 0.000 0.970 15 Q CA 1.170 57.035 55.803 0.104 0.000 0.855 15 Q CB -0.244 28.553 28.738 0.098 0.000 0.911 15 Q HN 0.514 nan 8.270 nan 0.000 0.438 16 L N 0.451 121.743 121.223 0.114 0.000 2.201 16 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 16 L C 2.163 179.121 176.870 0.147 0.000 1.105 16 L CA 0.907 55.849 54.840 0.170 0.000 0.775 16 L CB -0.278 41.833 42.059 0.087 0.000 0.913 16 L HN 0.299 nan 8.230 nan 0.000 0.440 17 E N 0.213 120.455 120.200 0.069 0.000 2.333 17 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 17 E C 1.668 178.284 176.600 0.025 0.000 1.007 17 E CA 0.482 56.909 56.400 0.046 0.000 0.845 17 E CB 0.166 29.889 29.700 0.039 0.000 0.766 17 E HN 0.488 nan 8.360 nan 0.000 0.507 18 N N -0.206 118.480 118.700 -0.024 0.000 2.188 18 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 18 N C 1.131 176.528 175.510 -0.189 0.000 1.018 18 N CA 1.038 53.998 53.050 -0.149 0.000 0.858 18 N CB -0.277 38.037 38.487 -0.288 0.000 0.989 18 N HN 0.326 nan 8.380 nan 0.000 0.426 19 Y N 0.946 121.250 120.300 0.008 0.000 2.516 19 Y HA 0.053 4.602 4.550 -0.001 0.000 0.291 19 Y C 1.538 177.439 175.900 0.002 0.000 1.131 19 Y CA -0.465 57.638 58.100 0.004 0.000 1.281 19 Y CB -0.426 38.035 38.460 0.002 0.000 1.013 19 Y HN -0.049 nan 8.280 nan 0.000 0.554 20 C N 1.058 120.431 119.300 0.122 0.000 2.820 20 C HA -0.039 4.421 4.460 -0.001 0.000 0.359 20 C C 1.169 176.190 174.990 0.052 0.000 1.357 20 C CA -0.700 58.362 59.018 0.074 0.000 2.197 20 C CB -0.246 27.521 27.740 0.045 0.000 2.569 20 C HN 0.404 nan 8.230 nan 0.000 0.753 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667