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 3ir0_1_M 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 I N 0.802 121.321 120.570 -0.085 0.000 2.163 2 I HA -0.107 4.063 4.170 0.000 0.000 0.243 2 I C 2.850 178.866 176.117 -0.169 0.000 1.085 2 I CA 1.984 63.171 61.300 -0.188 0.000 1.347 2 I CB -0.310 37.358 38.000 -0.553 0.000 1.044 2 I HN 0.258 nan 8.210 nan 0.000 0.408 3 V N 0.660 120.469 119.914 -0.175 0.000 2.252 3 V HA -0.326 3.794 4.120 0.000 0.000 0.249 3 V C 2.492 178.541 176.094 -0.073 0.000 1.056 3 V CA 2.297 64.525 62.300 -0.121 0.000 1.022 3 V CB -0.957 30.809 31.823 -0.095 0.000 0.641 3 V HN 0.413 nan 8.190 nan 0.000 0.445 4 E N 0.002 120.170 120.200 -0.053 0.000 2.007 4 E HA -0.246 4.104 4.350 0.000 0.000 0.194 4 E C 2.251 178.834 176.600 -0.028 0.000 0.999 4 E CA 1.603 57.984 56.400 -0.032 0.000 0.811 4 E CB -0.584 29.104 29.700 -0.019 0.000 0.762 4 E HN 0.637 nan 8.360 nan 0.000 0.450 5 Q N 0.285 120.070 119.800 -0.025 0.000 2.096 5 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 5 Q C 2.095 178.082 176.000 -0.021 0.000 0.993 5 Q CA 2.200 57.993 55.803 -0.017 0.000 0.862 5 Q CB -0.401 28.332 28.738 -0.007 0.000 0.915 5 Q HN 0.391 nan 8.270 nan 0.000 0.416 6 c N -0.271 118.308 118.600 -0.036 0.000 2.410 6 c HA -0.134 4.436 4.570 0.000 0.000 0.281 6 c C 2.935 177.009 174.090 -0.028 0.000 1.318 6 c CA 0.747 57.055 56.329 -0.035 0.000 1.776 6 c CB -1.339 41.139 42.510 -0.055 0.000 1.942 6 c HN 0.737 nan 8.230 nan 0.000 0.508 7 C N 0.828 120.111 119.300 -0.028 0.000 2.525 7 C HA 0.019 4.479 4.460 0.000 0.000 0.291 7 C C 2.969 177.950 174.990 -0.015 0.000 1.351 7 C CA 1.494 60.499 59.018 -0.022 0.000 1.771 7 C CB -1.253 26.473 27.740 -0.024 0.000 2.177 7 C HN 0.720 nan 8.230 nan 0.000 0.510 8 T N -2.427 112.119 114.554 -0.014 0.000 3.043 8 T HA 0.082 4.432 4.350 0.000 0.000 0.263 8 T C 1.570 176.266 174.700 -0.006 0.000 1.094 8 T CA 1.589 63.684 62.100 -0.009 0.000 1.127 8 T CB -0.027 68.837 68.868 -0.007 0.000 0.905 8 T HN 0.414 nan 8.240 nan 0.000 0.490 9 S N 0.746 116.442 115.700 -0.006 0.000 3.128 9 S HA 0.723 5.193 4.470 0.000 0.000 0.171 9 S C -0.249 174.350 174.600 -0.001 0.000 0.707 9 S CA 0.099 58.297 58.200 -0.002 0.000 0.851 9 S CB 0.239 63.439 63.200 0.001 0.000 0.872 9 S HN 0.731 nan 8.310 nan 0.000 0.724 10 I N -0.603 119.967 120.570 -0.000 0.000 2.608 10 I HA 0.541 4.711 4.170 0.000 0.000 0.303 10 I C -1.581 174.539 176.117 0.004 0.000 1.865 10 I CA -1.375 59.926 61.300 0.001 0.000 0.936 10 I CB 1.269 39.273 38.000 0.006 0.000 1.476 10 I HN 0.621 nan 8.210 nan 0.000 0.610 11 c N 0.933 119.536 118.600 0.005 0.000 3.241 11 c HA 0.939 5.509 4.570 0.000 0.000 0.312 11 c C 0.110 174.213 174.090 0.022 0.000 1.350 11 c CA -0.101 56.236 56.329 0.015 0.000 1.415 11 c CB 1.057 43.568 42.510 0.002 0.000 1.770 11 c HN 1.198 nan 8.230 nan 0.000 0.466 12 S N 0.716 116.444 115.700 0.047 0.000 2.651 12 S HA 0.583 5.053 4.470 0.000 0.000 0.291 12 S C 0.778 175.387 174.600 0.015 0.000 1.141 12 S CA -0.851 57.384 58.200 0.058 0.000 1.027 12 S CB 0.812 64.099 63.200 0.144 0.000 1.043 12 S HN 0.837 nan 8.310 nan 0.000 0.530 13 L N 0.046 121.225 121.223 -0.074 0.000 2.042 13 L HA -0.149 4.191 4.340 0.000 0.000 0.210 13 L C 2.154 178.921 176.870 -0.171 0.000 1.076 13 L CA 1.626 56.365 54.840 -0.169 0.000 0.749 13 L CB -0.919 40.967 42.059 -0.288 0.000 0.893 13 L HN 0.724 nan 8.230 nan 0.000 0.432 14 Y N 0.502 120.819 120.300 0.028 0.000 2.193 14 Y HA -0.297 4.253 4.550 0.000 0.000 0.285 14 Y C 2.806 178.736 175.900 0.050 0.000 1.166 14 Y CA 1.315 59.435 58.100 0.033 0.000 1.181 14 Y CB -0.661 37.813 38.460 0.024 0.000 0.976 14 Y HN 0.269 nan 8.280 nan 0.000 0.520 15 Q N -0.566 119.347 119.800 0.190 0.000 2.172 15 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 15 Q C 2.028 178.152 176.000 0.206 0.000 0.964 15 Q CA 1.000 56.905 55.803 0.169 0.000 0.855 15 Q CB -0.142 28.671 28.738 0.126 0.000 0.918 15 Q HN 0.509 nan 8.270 nan 0.000 0.444 16 L N 0.165 121.472 121.223 0.139 0.000 2.341 16 L HA -0.053 4.287 4.340 0.000 0.000 0.214 16 L C 1.908 178.898 176.870 0.200 0.000 1.115 16 L CA 0.469 55.399 54.840 0.151 0.000 0.820 16 L CB -0.215 41.864 42.059 0.033 0.000 0.944 16 L HN 0.216 nan 8.230 nan 0.000 0.452 17 E N 0.624 120.904 120.200 0.134 0.000 2.209 17 E HA -0.205 4.145 4.350 0.000 0.000 0.196 17 E C 1.544 178.196 176.600 0.087 0.000 0.993 17 E CA 0.739 57.200 56.400 0.103 0.000 0.819 17 E CB -0.094 29.663 29.700 0.097 0.000 0.745 17 E HN 0.543 nan 8.360 nan 0.000 0.477 18 N N -0.061 118.699 118.700 0.100 0.000 2.430 18 N HA -0.162 4.578 4.740 0.000 0.000 0.186 18 N C 0.780 176.052 175.510 -0.396 0.000 1.032 18 N CA 0.941 53.918 53.050 -0.121 0.000 0.893 18 N CB 0.014 38.415 38.487 -0.142 0.000 0.957 18 N HN 0.305 nan 8.380 nan 0.000 0.442 19 Y N -0.016 120.291 120.300 0.012 0.000 2.458 19 Y HA 0.193 4.743 4.550 -0.000 0.000 0.256 19 Y C 1.072 176.975 175.900 0.004 0.000 1.159 19 Y CA -0.604 57.500 58.100 0.007 0.000 1.261 19 Y CB 0.123 38.586 38.460 0.004 0.000 1.119 19 Y HN -0.054 nan 8.280 nan 0.000 0.524 20 C N 1.181 120.523 119.300 0.069 0.000 2.604 20 C HA 0.194 4.654 4.460 0.000 0.000 0.396 20 C C 1.017 176.017 174.990 0.018 0.000 1.282 20 C CA -0.938 58.108 59.018 0.048 0.000 2.292 20 C CB -0.073 27.689 27.740 0.036 0.000 2.633 20 C HN 0.409 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.712 118.700 0.020 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.056 53.050 0.010 0.000 0.885 21 N CB 0.000 38.496 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667