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 1loi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLVDFFCET CSKPWLVGWW DQFKR 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 M HA 0.000 4.513 4.480 0.055 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 P HA 0.188 4.644 4.420 0.059 0.000 0.211 2 P C 0.769 178.138 177.300 0.114 0.000 1.183 2 P CA 0.747 63.889 63.100 0.071 0.000 0.901 2 P CB 0.778 32.507 31.700 0.047 0.000 0.762 3 L N -2.545 118.762 121.223 0.139 0.000 2.141 3 L HA -0.157 4.300 4.340 0.195 0.000 0.209 3 L C 1.783 178.863 176.870 0.350 0.000 1.094 3 L CA 2.843 57.821 54.840 0.229 0.000 0.763 3 L CB -0.663 41.546 42.059 0.250 0.000 0.908 3 L HN -0.220 8.079 8.230 0.115 0.000 0.437 4 V N -2.960 117.107 119.914 0.256 0.000 2.913 4 V HA -0.318 3.984 4.120 0.303 0.000 0.260 4 V C 1.877 178.109 176.094 0.228 0.000 1.098 4 V CA 2.084 64.524 62.300 0.233 0.000 1.121 4 V CB -1.289 30.599 31.823 0.107 0.000 0.714 4 V HN -0.235 8.044 8.190 0.180 0.019 0.487 5 D N 0.765 121.290 120.400 0.209 0.000 2.137 5 D HA -0.177 4.555 4.640 0.152 0.000 0.202 5 D C 1.188 177.637 176.300 0.248 0.000 0.970 5 D CA 2.927 57.041 54.000 0.189 0.000 0.837 5 D CB 0.101 40.996 40.800 0.157 0.000 0.981 5 D HN -0.570 7.746 8.370 0.196 0.172 0.475 6 F N 0.407 120.397 119.950 0.067 0.000 2.512 6 F HA -0.027 4.689 4.527 -0.001 -0.189 0.296 6 F C 1.142 176.941 175.800 -0.002 0.000 1.110 6 F CA 1.370 59.372 58.000 0.003 0.000 1.446 6 F CB 0.323 39.291 39.000 -0.054 0.000 1.092 6 F HN -0.934 7.584 8.300 0.364 0.000 0.554 7 F N 0.813 120.808 119.950 0.075 0.000 2.060 7 F HA -0.316 4.199 4.527 -0.020 0.000 0.295 7 F C 2.472 178.239 175.800 -0.054 0.000 1.120 7 F CA 4.381 62.381 58.000 -0.001 0.000 1.205 7 F CB -0.012 39.010 39.000 0.036 0.000 0.986 7 F HN -0.125 8.275 8.300 0.380 0.129 0.470 8 C N -2.611 116.821 119.300 0.219 0.000 2.432 8 C HA -0.391 4.145 4.460 0.127 0.000 0.280 8 C C 1.723 176.734 174.990 0.034 0.000 1.353 8 C CA 3.597 62.686 59.018 0.119 0.000 1.766 8 C CB -0.290 27.519 27.740 0.114 0.000 1.924 8 C HN -0.414 7.969 8.230 0.255 0.000 0.509 9 E N -0.844 119.328 120.200 -0.047 0.000 2.068 9 E HA -0.289 4.027 4.350 -0.056 0.000 0.207 9 E C 0.221 176.726 176.600 -0.158 0.000 1.032 9 E CA 2.942 59.249 56.400 -0.154 0.000 0.839 9 E CB 0.299 29.748 29.700 -0.418 0.000 0.758 9 E HN -0.623 7.612 8.360 -0.020 0.113 0.457 10 T N -3.098 111.301 114.554 -0.259 0.000 3.135 10 T HA 0.245 4.577 4.350 -0.031 0.000 0.357 10 T C -1.603 173.002 174.700 -0.158 0.000 1.112 10 T CA -0.307 61.691 62.100 -0.171 0.000 1.290 10 T CB -1.663 67.052 68.868 -0.255 0.000 1.018 10 T HN -0.613 7.404 8.240 -0.372 0.000 0.527 11 C N 5.623 124.868 119.300 -0.092 0.000 3.492 11 C HA 0.150 4.566 4.460 -0.073 0.000 0.094 11 C C -0.519 174.401 174.990 -0.116 0.000 2.650 11 C CA -0.131 58.859 59.018 -0.048 0.000 1.006 11 C CB 2.187 30.006 27.740 0.132 0.000 1.973 11 C HN 0.278 8.463 8.230 -0.074 0.000 0.555 12 S N 1.781 117.453 115.700 -0.045 0.000 2.786 12 S HA -0.129 4.255 4.470 -0.143 0.000 0.223 12 S C -1.400 173.001 174.600 -0.331 0.000 0.956 12 S CA 2.084 60.236 58.200 -0.081 0.000 0.961 12 S CB -0.311 62.975 63.200 0.143 0.000 0.784 12 S HN 0.355 8.695 8.310 0.051 0.000 0.519 13 K N -0.807 119.294 120.400 -0.498 0.000 3.109 13 K HA 0.393 4.121 4.320 -0.987 0.000 0.214 13 K C -1.794 174.106 176.600 -1.167 0.000 1.196 13 K CA -2.851 52.961 56.287 -0.793 0.000 1.115 13 K CB -1.278 31.023 32.500 -0.333 0.000 1.103 13 K HN -0.372 7.555 8.250 -0.343 0.118 0.467 14 P HA 0.057 4.065 4.420 -0.686 0.000 0.242 14 P C -0.582 176.224 177.300 -0.823 0.000 1.197 14 P CA 1.073 63.580 63.100 -0.988 0.000 0.765 14 P CB -0.583 30.614 31.700 -0.838 0.000 0.936 15 W N -5.109 115.984 121.300 -0.345 0.000 2.704 15 W HA 0.173 4.664 4.660 -0.281 0.000 0.266 15 W C 1.107 177.265 176.519 -0.602 0.000 1.266 15 W CA 0.305 57.446 57.345 -0.341 0.000 1.377 15 W CB -0.613 28.723 29.460 -0.206 0.000 1.082 15 W HN -0.367 6.424 8.180 -2.158 0.094 0.608 16 L N -0.161 120.571 121.223 -0.817 0.000 2.240 16 L HA -0.184 3.203 4.340 -1.588 0.000 0.211 16 L C 1.893 177.339 176.870 -2.373 0.000 1.106 16 L CA 2.123 55.949 54.840 -1.690 0.000 0.793 16 L CB -0.613 40.498 42.059 -1.581 0.000 0.927 16 L HN -0.718 6.882 8.230 -0.869 0.108 0.446 17 V N -0.900 118.013 119.914 -1.670 0.000 2.828 17 V HA -0.323 3.227 4.120 -0.950 0.000 0.260 17 V C 1.087 176.860 176.094 -0.535 0.000 1.101 17 V CA 1.776 63.505 62.300 -0.952 0.000 1.123 17 V CB -0.642 30.955 31.823 -0.376 0.000 0.704 17 V HN -0.593 6.767 8.190 -1.333 0.030 0.493 18 G N -1.366 107.064 108.800 -0.617 0.000 2.414 18 G HA2 -0.128 3.749 3.960 -0.138 0.000 0.215 18 G HA3 -0.128 3.698 3.960 -0.224 0.000 0.215 18 G C 1.113 175.939 174.900 -0.123 0.000 1.188 18 G CA 1.675 46.613 45.100 -0.271 0.000 0.783 18 G HN -0.544 7.095 8.290 -0.798 0.173 0.537 19 W N -3.610 117.664 121.300 -0.042 0.000 3.438 19 W HA 0.136 4.848 4.660 0.086 0.000 0.322 19 W C -0.468 176.183 176.519 0.220 0.000 1.261 19 W CA -2.216 55.167 57.345 0.062 0.000 1.788 19 W CB -1.125 28.360 29.460 0.040 0.000 1.065 19 W HN -0.631 6.919 8.180 -1.050 0.000 0.715 20 W N 1.570 122.919 121.300 0.081 0.000 2.539 20 W HA -0.138 4.745 4.660 0.372 0.000 0.281 20 W C 0.748 177.396 176.519 0.215 0.000 1.220 20 W CA 1.192 58.623 57.345 0.143 0.000 1.332 20 W CB -0.013 29.355 29.460 -0.152 0.000 1.095 20 W HN -0.707 7.208 8.180 -0.049 0.235 0.571 21 D N -1.515 119.096 120.400 0.352 0.000 2.126 21 D HA -0.443 4.323 4.640 0.211 0.000 0.190 21 D C 2.325 178.769 176.300 0.240 0.000 1.001 21 D CA 3.690 57.832 54.000 0.236 0.000 0.841 21 D CB 0.097 40.988 40.800 0.152 0.000 0.949 21 D HN -0.751 7.783 8.370 0.273 0.000 0.446 22 Q N -2.062 117.896 119.800 0.263 0.000 2.167 22 Q HA -0.353 4.070 4.340 0.139 0.000 0.202 22 Q C 1.796 177.928 176.000 0.220 0.000 0.970 22 Q CA 2.302 58.229 55.803 0.207 0.000 0.855 22 Q CB -0.524 28.337 28.738 0.205 0.000 0.911 22 Q HN 0.186 8.630 8.270 0.290 0.000 0.438 23 F N 1.128 121.203 119.950 0.208 0.000 2.449 23 F HA -0.256 4.359 4.527 0.146 0.000 0.299 23 F C 0.284 176.132 175.800 0.081 0.000 1.092 23 F CA 1.139 59.239 58.000 0.167 0.000 1.446 23 F CB -0.082 39.061 39.000 0.239 0.000 1.084 23 F HN -0.673 7.834 8.300 0.562 0.130 0.567 24 K N -2.634 117.802 120.400 0.059 0.000 2.366 24 K HA -0.320 4.012 4.320 0.020 0.000 0.202 24 K C 0.185 176.642 176.600 -0.238 0.000 1.045 24 K CA 1.628 57.885 56.287 -0.049 0.000 0.934 24 K CB -0.367 32.153 32.500 0.034 0.000 0.746 24 K HN -0.461 7.722 8.250 0.201 0.188 0.470 25 R N 0.000 120.327 120.500 -0.288 0.000 0.000 25 R HA 0.000 4.218 4.340 -0.203 0.000 0.000 25 R CA 0.000 55.946 56.100 -0.256 0.000 0.000 25 R CB 0.000 30.220 30.300 -0.134 0.000 0.000 25 R HN 0.000 8.062 8.270 -0.236 0.067 0.000