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 2hiu_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 4.064 3.960 0.173 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.161 45.100 0.102 0.000 0.502 2 I N 3.519 124.095 120.570 0.010 0.000 2.367 2 I HA -0.372 3.706 4.170 -0.154 0.000 0.256 2 I C 0.718 176.735 176.117 -0.167 0.000 1.132 2 I CA 2.664 63.809 61.300 -0.257 0.000 1.397 2 I CB 0.378 37.784 38.000 -0.990 0.000 1.074 2 I HN -0.011 8.317 8.210 0.196 0.000 0.435 3 V N -7.263 112.587 119.914 -0.106 0.000 2.719 3 V HA -0.250 3.818 4.120 -0.087 0.000 0.252 3 V C 0.728 176.800 176.094 -0.037 0.000 1.065 3 V CA 2.190 64.448 62.300 -0.071 0.000 1.086 3 V CB -1.055 30.739 31.823 -0.049 0.000 0.700 3 V HN -0.203 7.889 8.190 -0.079 0.050 0.467 4 E N -1.544 118.645 120.200 -0.018 0.000 2.489 4 E HA 0.049 4.394 4.350 -0.008 0.000 0.204 4 E C 1.332 177.933 176.600 0.002 0.000 1.006 4 E CA 0.429 56.827 56.400 -0.004 0.000 0.936 4 E CB 0.205 29.910 29.700 0.008 0.000 1.002 4 E HN 0.375 8.564 8.360 -0.013 0.164 0.488 5 Q N -1.119 118.682 119.800 0.002 0.000 2.204 5 Q HA -0.068 4.285 4.340 0.021 0.000 0.198 5 Q C 0.980 176.982 176.000 0.003 0.000 0.946 5 Q CA 2.504 58.316 55.803 0.015 0.000 0.859 5 Q CB 0.671 29.432 28.738 0.038 0.000 0.946 5 Q HN 0.165 8.430 8.270 -0.008 0.000 0.474 6 c N -2.624 115.967 118.600 -0.015 0.000 2.568 6 c HA 0.118 4.849 4.570 -0.004 -0.163 0.284 6 c C 2.331 176.412 174.090 -0.016 0.000 1.338 6 c CA 1.130 57.449 56.329 -0.016 0.000 1.724 6 c CB -0.973 41.518 42.510 -0.032 0.000 2.131 6 c HN -0.279 7.932 8.230 -0.031 0.000 0.513 7 C N 0.827 120.114 119.300 -0.023 0.000 2.432 7 C HA -0.197 4.253 4.460 -0.016 0.000 0.277 7 C C 1.563 176.547 174.990 -0.010 0.000 1.249 7 C CA 2.859 61.867 59.018 -0.017 0.000 1.725 7 C CB -1.260 26.467 27.740 -0.021 0.000 2.028 7 C HN 0.359 8.570 8.230 -0.032 0.000 0.477 8 T N 0.660 115.209 114.554 -0.008 0.000 3.380 8 T HA 0.128 4.476 4.350 -0.003 0.000 0.250 8 T C -1.557 173.144 174.700 0.001 0.000 1.082 8 T CA 1.557 63.655 62.100 -0.003 0.000 0.968 8 T CB -0.251 68.616 68.868 -0.001 0.000 1.027 8 T HN 0.280 8.513 8.240 -0.011 0.000 0.575 9 S N -0.788 114.913 115.700 0.001 0.000 2.711 9 S HA -0.049 4.424 4.470 0.005 0.000 0.282 9 S C -2.226 172.377 174.600 0.006 0.000 1.196 9 S CA -0.101 58.102 58.200 0.005 0.000 1.192 9 S CB 0.777 63.983 63.200 0.010 0.000 1.254 9 S HN -0.513 7.588 8.310 -0.002 0.208 0.439 10 I N 1.144 121.720 120.570 0.011 0.000 2.382 10 I HA 0.235 4.410 4.170 0.009 0.000 0.285 10 I C -1.115 175.015 176.117 0.022 0.000 1.007 10 I CA -0.874 60.434 61.300 0.013 0.000 1.142 10 I CB 0.902 38.909 38.000 0.013 0.000 1.289 10 I HN -0.057 8.160 8.210 0.013 0.000 0.453 11 c N 6.014 124.628 118.600 0.022 0.000 2.435 11 c HA 0.460 5.146 4.570 0.049 -0.087 0.333 11 c C -0.292 173.826 174.090 0.046 0.000 1.202 11 c CA -2.360 53.993 56.329 0.040 0.000 1.830 11 c CB 1.169 43.699 42.510 0.034 0.000 2.326 11 c HN 0.452 8.691 8.230 0.014 0.000 0.507 12 S N 2.340 118.083 115.700 0.070 0.000 2.718 12 S HA 0.221 4.725 4.470 0.056 0.000 0.292 12 S C 0.460 175.115 174.600 0.093 0.000 1.125 12 S CA -1.288 56.959 58.200 0.077 0.000 1.013 12 S CB 1.388 64.643 63.200 0.092 0.000 1.192 12 S HN -0.016 8.346 8.310 0.086 0.000 0.535 13 L N -1.135 120.147 121.223 0.098 0.000 2.291 13 L HA -0.131 4.246 4.340 0.063 0.000 0.214 13 L C 0.983 177.918 176.870 0.110 0.000 1.120 13 L CA 2.314 57.207 54.840 0.088 0.000 0.799 13 L CB -0.186 41.921 42.059 0.079 0.000 0.925 13 L HN 0.288 8.575 8.230 0.094 0.000 0.446 14 Y N -2.563 117.759 120.300 0.036 0.000 2.490 14 Y HA -0.270 4.299 4.550 0.031 0.000 0.285 14 Y C 1.184 177.113 175.900 0.048 0.000 1.117 14 Y CA 2.286 60.406 58.100 0.034 0.000 1.262 14 Y CB 0.291 38.764 38.460 0.021 0.000 1.043 14 Y HN -0.306 8.098 8.280 0.259 0.031 0.553 15 Q N -1.823 118.107 119.800 0.217 0.000 2.137 15 Q HA -0.195 4.259 4.340 0.190 0.000 0.198 15 Q C 2.350 178.469 176.000 0.198 0.000 0.960 15 Q CA 2.883 58.795 55.803 0.182 0.000 0.847 15 Q CB 0.151 28.983 28.738 0.156 0.000 0.915 15 Q HN -0.044 8.217 8.270 0.210 0.135 0.448 16 L N -0.584 120.742 121.223 0.171 0.000 2.478 16 L HA -0.184 4.373 4.340 0.361 0.000 0.223 16 L C 1.612 178.629 176.870 0.244 0.000 1.140 16 L CA 1.877 56.860 54.840 0.239 0.000 0.842 16 L CB -0.045 42.067 42.059 0.087 0.000 0.953 16 L HN 0.091 8.399 8.230 0.129 0.000 0.452 17 E N -0.715 119.505 120.200 0.033 0.000 2.333 17 E HA -0.289 4.022 4.350 -0.066 0.000 0.198 17 E C 1.728 178.240 176.600 -0.148 0.000 1.007 17 E CA 2.620 58.948 56.400 -0.119 0.000 0.845 17 E CB -0.575 28.881 29.700 -0.406 0.000 0.766 17 E HN -0.260 7.998 8.360 0.006 0.105 0.507 18 N N -0.799 117.794 118.700 -0.179 0.000 2.567 18 N HA -0.166 4.370 4.740 -0.339 0.000 0.195 18 N C 0.223 175.273 175.510 -0.766 0.000 1.242 18 N CA 1.710 54.484 53.050 -0.461 0.000 0.884 18 N CB -0.153 38.007 38.487 -0.545 0.000 1.007 18 N HN -0.577 7.724 8.380 -0.052 0.048 0.450 19 Y N -4.920 115.346 120.300 -0.057 0.000 2.448 19 Y HA 0.126 4.657 4.550 -0.032 0.000 0.257 19 Y C 0.259 176.135 175.900 -0.040 0.000 1.089 19 Y CA 0.532 58.608 58.100 -0.039 0.000 1.245 19 Y CB 1.107 39.549 38.460 -0.030 0.000 1.282 19 Y HN -0.577 7.619 8.280 0.061 0.121 0.529 20 C N -0.011 119.325 119.300 0.059 0.000 8.883 20 C HA -0.300 4.183 4.460 0.038 0.000 0.269 20 C C 1.090 176.081 174.990 0.001 0.000 1.199 20 C CA 0.743 59.773 59.018 0.020 0.000 2.076 20 C CB -0.776 26.952 27.740 -0.020 0.000 1.588 20 C HN -0.488 7.760 8.230 0.030 0.000 0.201 21 N N 0.000 118.687 118.700 -0.022 0.000 1.763 21 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 21 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 21 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 21 N HN 0.000 8.360 8.380 -0.033 0.000 0.667