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 1q4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXVEQcCTSI 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 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.143 45.100 0.072 0.000 0.502 4 E N 0.282 120.462 120.200 -0.033 0.000 2.170 4 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 4 E C 1.948 178.552 176.600 0.007 0.000 0.981 4 E CA 0.951 57.347 56.400 -0.008 0.000 0.830 4 E CB 0.157 29.860 29.700 0.004 0.000 0.775 4 E HN 0.516 nan 8.360 nan 0.000 0.470 5 Q N -0.310 119.501 119.800 0.018 0.000 2.033 5 Q HA -0.049 4.290 4.340 -0.001 0.000 0.196 5 Q C 2.162 178.181 176.000 0.031 0.000 0.970 5 Q CA 1.047 56.879 55.803 0.049 0.000 0.828 5 Q CB -0.076 28.735 28.738 0.121 0.000 0.895 5 Q HN 0.331 nan 8.270 nan 0.000 0.440 6 c N -1.013 117.589 118.600 0.003 0.000 2.780 6 c HA 0.159 4.729 4.570 -0.001 0.000 0.267 6 c C 2.531 176.610 174.090 -0.018 0.000 1.266 6 c CA -0.499 55.827 56.329 -0.005 0.000 1.709 6 c CB -0.548 41.951 42.510 -0.018 0.000 1.975 6 c HN 0.633 nan 8.230 nan 0.000 0.582 7 C N -0.133 119.151 119.300 -0.027 0.000 2.478 7 C HA 0.081 4.541 4.460 -0.001 0.000 0.397 7 C C 2.725 177.707 174.990 -0.015 0.000 1.360 7 C CA 1.026 60.029 59.018 -0.024 0.000 2.191 7 C CB -0.963 26.757 27.740 -0.034 0.000 2.654 7 C HN 0.535 nan 8.230 nan 0.000 0.548 8 T N 0.860 115.407 114.554 -0.012 0.000 2.896 8 T HA 0.105 4.455 4.350 -0.001 0.000 0.263 8 T C 0.864 175.564 174.700 -0.000 0.000 1.050 8 T CA 1.159 63.255 62.100 -0.006 0.000 1.140 8 T CB -0.034 68.831 68.868 -0.005 0.000 0.877 8 T HN 0.522 nan 8.240 nan 0.000 0.457 9 S N -0.308 115.394 115.700 0.004 0.000 2.726 9 S HA 0.619 5.089 4.470 -0.001 0.000 0.308 9 S C -0.468 174.138 174.600 0.010 0.000 1.115 9 S CA -0.784 57.422 58.200 0.009 0.000 0.965 9 S CB 1.442 64.651 63.200 0.016 0.000 1.145 9 S HN 0.184 nan 8.310 nan 0.000 0.532 10 I N 1.513 122.090 120.570 0.012 0.000 2.312 10 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 10 I C 0.250 176.379 176.117 0.020 0.000 1.031 10 I CA -0.340 60.968 61.300 0.012 0.000 1.293 10 I CB 0.349 38.354 38.000 0.009 0.000 1.403 10 I HN 0.535 nan 8.210 nan 0.000 0.484 11 c N 4.146 122.760 118.600 0.023 0.000 2.672 11 c HA 0.559 5.128 4.570 -0.001 0.000 0.317 11 c C 1.158 175.263 174.090 0.025 0.000 2.142 11 c CA -0.049 56.302 56.329 0.036 0.000 1.910 11 c CB 0.976 43.514 42.510 0.046 0.000 1.919 11 c HN 0.945 nan 8.230 nan 0.000 0.515 12 S N -1.104 114.613 115.700 0.027 0.000 2.998 12 S HA 0.444 4.914 4.470 -0.001 0.000 0.321 12 S C 0.129 174.705 174.600 -0.040 0.000 1.171 12 S CA -0.395 57.806 58.200 0.002 0.000 0.882 12 S CB 0.516 63.734 63.200 0.030 0.000 1.301 12 S HN 0.525 nan 8.310 nan 0.000 0.629 13 L N 0.046 121.190 121.223 -0.132 0.000 2.044 13 L HA 0.271 4.610 4.340 -0.001 0.000 0.205 13 L C 1.891 178.577 176.870 -0.307 0.000 1.075 13 L CA 1.835 56.498 54.840 -0.295 0.000 0.747 13 L CB -1.159 40.573 42.059 -0.544 0.000 0.903 13 L HN 0.775 nan 8.230 nan 0.000 0.435 14 Y N -0.335 119.973 120.300 0.014 0.000 2.544 14 Y HA 0.033 4.583 4.550 -0.001 0.000 0.286 14 Y C 2.493 178.391 175.900 -0.003 0.000 1.141 14 Y CA 0.553 58.654 58.100 0.003 0.000 1.299 14 Y CB -0.485 37.972 38.460 -0.005 0.000 1.030 14 Y HN 0.385 nan 8.280 nan 0.000 0.543 15 Q N -0.995 118.879 119.800 0.124 0.000 2.331 15 Q HA -0.076 4.263 4.340 -0.001 0.000 0.203 15 Q C 1.868 177.959 176.000 0.151 0.000 0.944 15 Q CA 0.657 56.522 55.803 0.102 0.000 0.892 15 Q CB -0.030 28.775 28.738 0.111 0.000 0.983 15 Q HN 0.406 nan 8.270 nan 0.000 0.482 16 L N 0.765 122.069 121.223 0.135 0.000 2.209 16 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 16 L C 1.742 178.703 176.870 0.152 0.000 1.094 16 L CA 1.443 56.391 54.840 0.180 0.000 0.790 16 L CB 0.099 42.200 42.059 0.070 0.000 0.932 16 L HN 0.066 nan 8.230 nan 0.000 0.447 17 E N -0.499 119.749 120.200 0.081 0.000 2.347 17 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 17 E C 1.497 178.114 176.600 0.029 0.000 1.008 17 E CA 0.785 57.230 56.400 0.076 0.000 0.852 17 E CB -0.244 29.541 29.700 0.141 0.000 0.783 17 E HN 0.694 nan 8.360 nan 0.000 0.505 18 N N 0.034 118.696 118.700 -0.064 0.000 2.309 18 N HA -0.133 4.607 4.740 -0.001 0.000 0.182 18 N C 0.652 175.920 175.510 -0.403 0.000 1.018 18 N CA 0.616 53.501 53.050 -0.275 0.000 0.876 18 N CB 0.011 38.220 38.487 -0.463 0.000 0.972 18 N HN 0.172 nan 8.380 nan 0.000 0.434 19 Y N 0.261 120.576 120.300 0.024 0.000 2.495 19 Y HA 0.213 4.763 4.550 -0.000 0.000 0.293 19 Y C 0.904 176.813 175.900 0.014 0.000 1.186 19 Y CA -0.758 57.352 58.100 0.016 0.000 1.266 19 Y CB -0.378 38.089 38.460 0.011 0.000 1.101 19 Y HN 0.068 nan 8.280 nan 0.000 0.517 20 C N 0.409 119.762 119.300 0.088 0.000 2.638 20 C HA 0.327 4.786 4.460 -0.001 0.000 0.348 20 C C 0.671 175.687 174.990 0.043 0.000 1.860 20 C CA -0.621 58.435 59.018 0.064 0.000 1.955 20 C CB 0.206 27.974 27.740 0.048 0.000 1.922 20 C HN 0.359 nan 8.230 nan 0.000 0.519 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.063 53.050 0.023 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667