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 1htv_1_A DATA FIRST_RESID 101 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 101 G C 0.000 174.925 174.900 0.042 0.000 0.946 101 G CA 0.000 45.162 45.100 0.103 0.000 0.502 102 I N 0.194 120.634 120.570 -0.216 0.000 2.394 102 I HA -0.061 4.111 4.170 0.003 0.000 0.251 102 I C 2.340 178.319 176.117 -0.229 0.000 1.136 102 I CA 1.126 62.117 61.300 -0.514 0.000 1.425 102 I CB -0.027 37.272 38.000 -1.168 0.000 1.079 102 I HN 0.242 nan 8.210 nan 0.000 0.425 103 V N 1.115 120.937 119.914 -0.153 0.000 2.295 103 V HA -0.270 3.852 4.120 0.003 0.000 0.246 103 V C 2.366 178.431 176.094 -0.049 0.000 1.049 103 V CA 2.052 64.299 62.300 -0.089 0.000 1.024 103 V CB -0.719 31.067 31.823 -0.063 0.000 0.648 103 V HN 0.419 nan 8.190 nan 0.000 0.447 104 E N -0.062 120.122 120.200 -0.026 0.000 2.106 104 E HA -0.198 4.154 4.350 0.003 0.000 0.192 104 E C 2.301 178.904 176.600 0.005 0.000 0.984 104 E CA 1.185 57.583 56.400 -0.003 0.000 0.806 104 E CB -0.242 29.466 29.700 0.014 0.000 0.750 104 E HN 0.663 nan 8.360 nan 0.000 0.458 105 Q N -1.129 118.678 119.800 0.011 0.000 2.137 105 Q HA -0.003 4.339 4.340 0.003 0.000 0.198 105 Q C 1.707 177.714 176.000 0.013 0.000 0.960 105 Q CA 1.305 57.127 55.803 0.031 0.000 0.847 105 Q CB 0.203 28.990 28.738 0.082 0.000 0.915 105 Q HN 0.341 nan 8.270 nan 0.000 0.448 106 c N -1.629 116.958 118.600 -0.022 0.000 3.019 106 c HA 0.183 4.755 4.570 0.003 0.000 0.295 106 c C 2.446 176.520 174.090 -0.027 0.000 1.256 106 c CA -0.755 55.558 56.329 -0.025 0.000 1.706 106 c CB -0.441 42.038 42.510 -0.052 0.000 2.153 106 c HN 0.662 nan 8.230 nan 0.000 0.618 107 C N 0.632 119.912 119.300 -0.033 0.000 2.480 107 C HA 0.043 4.505 4.460 0.003 0.000 0.304 107 C C 2.853 177.834 174.990 -0.015 0.000 1.399 107 C CA 1.432 60.434 59.018 -0.027 0.000 1.900 107 C CB -1.006 26.713 27.740 -0.035 0.000 2.194 107 C HN 0.553 nan 8.230 nan 0.000 0.550 108 T N 0.966 115.512 114.554 -0.013 0.000 2.777 108 T HA 0.047 4.399 4.350 0.003 0.000 0.266 108 T C 0.918 175.618 174.700 -0.000 0.000 1.040 108 T CA 1.421 63.518 62.100 -0.005 0.000 1.141 108 T CB -0.113 68.753 68.868 -0.003 0.000 0.868 108 T HN 0.558 nan 8.240 nan 0.000 0.444 109 S N -0.594 115.107 115.700 0.002 0.000 2.751 109 S HA 0.651 5.123 4.470 0.003 0.000 0.310 109 S C -0.538 174.067 174.600 0.008 0.000 1.128 109 S CA -0.805 57.400 58.200 0.008 0.000 0.931 109 S CB 1.456 64.665 63.200 0.015 0.000 1.177 109 S HN 0.177 nan 8.310 nan 0.000 0.530 110 I N 1.810 122.388 120.570 0.013 0.000 2.336 110 I HA 0.355 4.527 4.170 0.003 0.000 0.292 110 I C 0.172 176.304 176.117 0.026 0.000 0.991 110 I CA -0.500 60.809 61.300 0.015 0.000 1.227 110 I CB 0.658 38.667 38.000 0.014 0.000 1.366 110 I HN 0.700 nan 8.210 nan 0.000 0.466 111 c N 3.391 122.008 118.600 0.029 0.000 2.401 111 c HA 0.868 5.440 4.570 0.003 0.000 0.356 111 c C 0.642 174.764 174.090 0.054 0.000 1.192 111 c CA -0.631 55.727 56.329 0.049 0.000 2.028 111 c CB 1.129 43.673 42.510 0.057 0.000 2.344 111 c HN 0.810 nan 8.230 nan 0.000 0.525 112 S N 0.878 116.626 115.700 0.079 0.000 2.713 112 S HA 0.458 4.930 4.470 0.003 0.000 0.283 112 S C 0.625 175.284 174.600 0.098 0.000 1.161 112 S CA -0.440 57.811 58.200 0.085 0.000 0.999 112 S CB 0.983 64.243 63.200 0.102 0.000 1.039 112 S HN 1.250 nan 8.310 nan 0.000 0.548 113 L N 0.651 121.929 121.223 0.093 0.000 2.042 113 L HA -0.059 4.283 4.340 0.003 0.000 0.210 113 L C 2.173 179.108 176.870 0.109 0.000 1.076 113 L CA 1.973 56.864 54.840 0.085 0.000 0.749 113 L CB -1.269 40.835 42.059 0.076 0.000 0.893 113 L HN 0.882 nan 8.230 nan 0.000 0.432 114 Y N 0.208 120.525 120.300 0.028 0.000 2.128 114 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 114 Y C 2.593 178.516 175.900 0.039 0.000 1.154 114 Y CA 2.328 60.443 58.100 0.025 0.000 1.149 114 Y CB -0.281 38.188 38.460 0.016 0.000 0.976 114 Y HN 0.391 nan 8.280 nan 0.000 0.505 115 Q N -0.706 119.185 119.800 0.151 0.000 2.084 115 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 115 Q C 2.207 178.272 176.000 0.108 0.000 0.978 115 Q CA 1.625 57.490 55.803 0.103 0.000 0.844 115 Q CB -0.386 28.447 28.738 0.159 0.000 0.898 115 Q HN 0.475 nan 8.270 nan 0.000 0.426 116 L N 1.348 122.630 121.223 0.098 0.000 2.083 116 L HA -0.170 4.171 4.340 0.003 0.000 0.209 116 L C 1.608 178.543 176.870 0.108 0.000 1.083 116 L CA 1.782 56.690 54.840 0.113 0.000 0.752 116 L CB -0.158 41.933 42.059 0.053 0.000 0.899 116 L HN 0.142 nan 8.230 nan 0.000 0.433 117 E N -0.995 119.199 120.200 -0.009 0.000 2.418 117 E HA -0.140 4.212 4.350 0.003 0.000 0.197 117 E C 1.671 178.190 176.600 -0.136 0.000 1.026 117 E CA 0.633 56.992 56.400 -0.068 0.000 0.862 117 E CB -0.239 29.388 29.700 -0.123 0.000 0.799 117 E HN 0.650 nan 8.360 nan 0.000 0.518 118 N N -0.161 118.424 118.700 -0.192 0.000 2.364 118 N HA -0.146 4.595 4.740 0.003 0.000 0.183 118 N C 0.592 175.860 175.510 -0.402 0.000 1.022 118 N CA 0.704 53.544 53.050 -0.351 0.000 0.883 118 N CB 0.066 38.290 38.487 -0.438 0.000 0.965 118 N HN 0.210 nan 8.380 nan 0.000 0.438 119 Y N -0.256 119.995 120.300 -0.083 0.000 2.468 119 Y HA 0.240 4.792 4.550 0.003 0.000 0.268 119 Y C 0.733 176.605 175.900 -0.047 0.000 1.177 119 Y CA -0.739 57.329 58.100 -0.054 0.000 1.265 119 Y CB -0.108 38.328 38.460 -0.040 0.000 1.103 119 Y HN 0.016 nan 8.280 nan 0.000 0.522 120 C N 1.272 120.595 119.300 0.039 0.000 2.580 120 C HA 0.189 4.651 4.460 0.003 0.000 0.371 120 C C 0.879 175.865 174.990 -0.007 0.000 1.308 120 C CA -0.762 58.267 59.018 0.017 0.000 2.428 120 C CB 0.123 27.859 27.740 -0.006 0.000 2.529 120 C HN 0.392 nan 8.230 nan 0.000 0.657 121 N N 0.000 118.699 118.700 -0.002 0.000 1.763 121 N HA 0.000 4.742 4.740 0.003 0.000 0.220 121 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 121 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667