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 3ogl_1_S DATA FIRST_RESID 200 DATA SEQUENCE ELPIARRASL HRFLEKRK 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 200 E HA 0.000 nan 4.350 nan 0.000 0.291 200 E C 0.000 176.601 176.600 0.002 0.000 1.382 200 E CA 0.000 56.401 56.400 0.002 0.000 0.976 200 E CB 0.000 29.702 29.700 0.003 0.000 0.812 201 L N 3.431 124.655 121.223 0.002 0.000 2.283 201 L HA 0.370 4.710 4.340 0.000 0.000 0.287 201 L C -1.890 174.982 176.870 0.003 0.000 1.073 201 L CA -1.438 53.403 54.840 0.001 0.000 0.822 201 L CB 0.068 42.127 42.059 0.001 0.000 1.186 201 L HN 0.149 nan 8.230 nan 0.000 0.436 202 P HA 0.312 nan 4.420 nan 0.000 0.282 202 P C -0.565 176.739 177.300 0.007 0.000 1.249 202 P CA -0.644 62.461 63.100 0.007 0.000 0.806 202 P CB 0.765 32.469 31.700 0.008 0.000 0.984 203 I N 1.261 121.838 120.570 0.011 0.000 2.671 203 I HA 0.161 4.331 4.170 0.000 0.000 0.285 203 I C 0.996 177.121 176.117 0.014 0.000 1.148 203 I CA 0.178 61.485 61.300 0.012 0.000 1.386 203 I CB -0.840 37.169 38.000 0.017 0.000 1.406 203 I HN 0.334 nan 8.210 nan 0.000 0.540 204 A N 6.383 129.207 122.820 0.006 0.000 2.488 204 A HA 0.393 4.713 4.320 0.000 0.000 0.249 204 A C 0.505 178.095 177.584 0.010 0.000 1.083 204 A CA -0.398 51.638 52.037 -0.002 0.000 0.768 204 A CB 0.055 19.047 19.000 -0.014 0.000 1.017 204 A HN 0.679 nan 8.150 nan 0.000 0.496 205 R N 1.185 121.695 120.500 0.018 0.000 2.340 205 R HA 0.301 4.641 4.340 0.000 0.000 0.300 205 R C 0.423 176.746 176.300 0.038 0.000 1.069 205 R CA -0.384 55.750 56.100 0.057 0.000 0.984 205 R CB 0.330 30.718 30.300 0.146 0.000 1.003 205 R HN 0.754 nan 8.270 nan 0.000 0.459 206 R N 3.640 124.166 120.500 0.044 0.000 2.504 206 R HA -0.029 4.311 4.340 0.000 0.000 0.291 206 R C 0.602 176.940 176.300 0.063 0.000 0.974 206 R CA 1.022 57.144 56.100 0.036 0.000 1.077 206 R CB 0.424 30.741 30.300 0.029 0.000 0.926 206 R HN 0.857 nan 8.270 nan 0.000 0.407 207 A N 3.307 126.152 122.820 0.043 0.000 1.940 207 A HA -0.223 4.098 4.320 0.000 0.000 0.219 207 A C 2.088 179.735 177.584 0.106 0.000 1.176 207 A CA 1.944 54.019 52.037 0.064 0.000 0.631 207 A CB -0.828 18.188 19.000 0.026 0.000 0.814 207 A HN 0.948 nan 8.150 nan 0.000 0.446 208 S N -0.641 115.103 115.700 0.074 0.000 2.399 208 S HA -0.095 4.375 4.470 0.000 0.000 0.231 208 S C 1.710 176.374 174.600 0.107 0.000 1.022 208 S CA 1.562 59.806 58.200 0.072 0.000 0.983 208 S CB -0.450 62.769 63.200 0.032 0.000 0.803 208 S HN 0.306 nan 8.310 nan 0.000 0.480 209 L N 0.891 122.181 121.223 0.112 0.000 2.127 209 L HA 0.104 4.444 4.340 0.000 0.000 0.203 209 L C 2.768 179.766 176.870 0.213 0.000 1.080 209 L CA 1.398 56.330 54.840 0.152 0.000 0.768 209 L CB -0.763 41.356 42.059 0.101 0.000 0.924 209 L HN 0.434 nan 8.230 nan 0.000 0.444 210 H N 0.244 119.369 119.070 0.092 0.000 2.319 210 H HA -0.234 4.322 4.556 0.000 0.000 0.297 210 H C 2.441 177.813 175.328 0.074 0.000 1.097 210 H CA 2.150 58.241 56.048 0.071 0.000 1.285 210 H CB 0.275 30.063 29.762 0.043 0.000 1.368 210 H HN 0.172 nan 8.280 nan 0.000 0.495 211 R N -0.662 119.941 120.500 0.171 0.000 2.091 211 R HA -0.171 4.169 4.340 0.000 0.000 0.238 211 R C 2.494 178.836 176.300 0.070 0.000 1.136 211 R CA 1.789 57.952 56.100 0.104 0.000 0.959 211 R CB -0.399 29.976 30.300 0.124 0.000 0.856 211 R HN 0.299 nan 8.270 nan 0.000 0.437 212 F N 0.793 120.732 119.950 -0.017 0.000 2.146 212 F HA -0.095 4.432 4.527 0.000 0.000 0.298 212 F C 1.673 177.445 175.800 -0.048 0.000 1.096 212 F CA 1.238 59.224 58.000 -0.024 0.000 1.275 212 F CB -0.154 38.840 39.000 -0.009 0.000 1.008 212 F HN -0.053 nan 8.300 nan 0.000 0.480 213 L N 0.187 121.358 121.223 -0.085 0.000 2.265 213 L HA -0.159 4.181 4.340 0.000 0.000 0.215 213 L C 2.275 178.974 176.870 -0.285 0.000 1.117 213 L CA 1.261 55.970 54.840 -0.219 0.000 0.782 213 L CB -0.680 41.349 42.059 -0.049 0.000 0.914 213 L HN 0.296 nan 8.230 nan 0.000 0.441 214 E N 0.280 120.325 120.200 -0.258 0.000 2.033 214 E HA -0.156 4.194 4.350 0.000 0.000 0.189 214 E C 2.077 178.557 176.600 -0.201 0.000 0.979 214 E CA 0.664 56.937 56.400 -0.213 0.000 0.802 214 E CB 0.027 29.617 29.700 -0.184 0.000 0.763 214 E HN 0.440 nan 8.360 nan 0.000 0.449 215 K N 0.990 121.267 120.400 -0.206 0.000 2.127 215 K HA -0.204 4.116 4.320 0.000 0.000 0.208 215 K C 2.272 178.709 176.600 -0.271 0.000 1.047 215 K CA 1.054 57.225 56.287 -0.194 0.000 0.927 215 K CB -0.197 32.214 32.500 -0.149 0.000 0.716 215 K HN 0.007 nan 8.250 nan 0.000 0.450 216 R N 1.753 121.979 120.500 -0.457 0.000 2.080 216 R HA -0.110 4.230 4.340 0.000 0.000 0.236 216 R C 0.616 176.776 176.300 -0.233 0.000 1.137 216 R CA 1.440 57.274 56.100 -0.443 0.000 0.943 216 R CB 0.096 30.039 30.300 -0.595 0.000 0.846 216 R HN 0.094 nan 8.270 nan 0.000 0.431 217 K N 0.000 120.283 120.400 -0.195 0.000 0.000 217 K HA 0.000 4.320 4.320 0.000 0.000 0.000 217 K CA 0.000 56.213 56.287 -0.124 0.000 0.000 217 K CB 0.000 32.437 32.500 -0.106 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000