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 2zvw_1_J DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH S 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.314 176.300 0.023 0.000 0.893 143 R CA 0.000 56.108 56.100 0.014 0.000 0.921 143 R CB 0.000 30.305 30.300 0.009 0.000 0.687 144 Q N 1.749 121.563 119.800 0.024 0.000 2.289 144 Q HA 0.395 4.735 4.340 -0.000 0.000 0.273 144 Q C 0.715 176.743 176.000 0.047 0.000 1.029 144 Q CA 1.100 56.924 55.803 0.035 0.000 0.896 144 Q CB 1.062 29.818 28.738 0.029 0.000 1.182 144 Q HN 0.997 nan 8.270 nan 0.000 0.385 145 T N 0.451 115.055 114.554 0.083 0.000 2.852 145 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 145 T C -0.101 174.675 174.700 0.126 0.000 0.993 145 T CA -0.823 61.341 62.100 0.107 0.000 0.933 145 T CB 1.023 70.022 68.868 0.218 0.000 1.187 145 T HN 0.443 nan 8.240 nan 0.000 0.559 146 S N 0.148 115.930 115.700 0.138 0.000 2.566 146 S HA 0.401 4.871 4.470 -0.000 0.000 0.298 146 S C 1.163 175.903 174.600 0.234 0.000 1.083 146 S CA -0.946 57.333 58.200 0.131 0.000 0.978 146 S CB 1.633 64.868 63.200 0.058 0.000 1.073 146 S HN 0.614 nan 8.310 nan 0.000 0.491 147 M N 1.850 121.562 119.600 0.188 0.000 2.159 147 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 147 M C 2.218 178.648 176.300 0.217 0.000 1.063 147 M CA 1.558 56.994 55.300 0.226 0.000 1.110 147 M CB -2.018 30.686 32.600 0.173 0.000 1.374 147 M HN 0.901 nan 8.290 nan 0.000 0.411 148 T N -2.818 111.815 114.554 0.131 0.000 3.163 148 T HA -0.058 4.292 4.350 -0.000 0.000 0.260 148 T C 0.899 175.596 174.700 -0.005 0.000 1.156 148 T CA 0.872 63.021 62.100 0.082 0.000 1.072 148 T CB -0.298 68.608 68.868 0.063 0.000 0.937 148 T HN 0.170 nan 8.240 nan 0.000 0.528 149 D N -0.207 120.148 120.400 -0.076 0.000 2.350 149 D HA 0.240 4.880 4.640 -0.000 0.000 0.213 149 D C 0.699 176.610 176.300 -0.649 0.000 1.031 149 D CA 0.291 54.068 54.000 -0.371 0.000 0.861 149 D CB 0.034 40.512 40.800 -0.536 0.000 0.926 149 D HN 0.554 nan 8.370 nan 0.000 0.520 150 F N -1.517 118.276 119.950 -0.262 0.000 2.640 150 F HA 0.218 4.745 4.527 -0.000 0.000 0.285 150 F C 0.019 175.462 175.800 -0.595 0.000 1.031 150 F CA -0.284 57.418 58.000 -0.496 0.000 1.240 150 F CB 0.493 39.029 39.000 -0.774 0.000 1.011 150 F HN -0.265 nan 8.300 nan 0.000 0.656 151 Y N 0.317 120.653 120.300 0.060 0.000 2.485 151 Y HA 0.506 5.056 4.550 0.000 0.000 0.345 151 Y C -0.124 175.722 175.900 -0.091 0.000 0.998 151 Y CA -2.029 55.994 58.100 -0.129 0.000 1.059 151 Y CB 0.594 39.026 38.460 -0.047 0.000 1.234 151 Y HN -0.017 nan 8.280 nan 0.000 0.461 152 H N -2.057 117.141 119.070 0.213 0.000 2.737 152 H HA 0.716 5.271 4.556 -0.000 0.000 0.358 152 H C 0.128 175.512 175.328 0.093 0.000 1.187 152 H CA -1.672 54.445 56.048 0.116 0.000 1.221 152 H CB 0.273 30.080 29.762 0.076 0.000 1.799 152 H HN 0.521 nan 8.280 nan 0.000 0.568 153 S N 0.000 115.854 115.700 0.256 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.288 58.200 0.146 0.000 0.000 153 S CB 0.000 63.246 63.200 0.076 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000