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 7r1r_1_E DATA FIRST_RESID 358 DATA SEQUENCE VGQIDSEVDT DDLSNFQL 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 358 V HA 0.000 nan 4.120 nan 0.000 0.244 358 V C 0.000 176.092 176.094 -0.003 0.000 1.182 358 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 358 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 359 G N 3.883 112.681 108.800 -0.004 0.000 2.147 359 G HA2 0.201 4.161 3.960 0.000 0.000 0.269 359 G HA3 0.201 4.161 3.960 0.000 0.000 0.269 359 G C -0.105 174.792 174.900 -0.005 0.000 0.912 359 G CA 0.561 45.658 45.100 -0.004 0.000 1.057 359 G HN 0.308 nan 8.290 nan 0.000 0.364 360 Q N 1.846 121.644 119.800 -0.004 0.000 2.360 360 Q HA 0.286 4.626 4.340 0.000 0.000 0.254 360 Q C 0.632 176.629 176.000 -0.005 0.000 0.975 360 Q CA -0.393 55.407 55.803 -0.004 0.000 0.912 360 Q CB 1.648 30.384 28.738 -0.003 0.000 1.212 360 Q HN 0.706 nan 8.270 nan 0.000 0.452 361 I N -0.842 119.724 120.570 -0.006 0.000 2.750 361 I HA 0.573 4.743 4.170 0.000 0.000 0.308 361 I C -0.526 175.587 176.117 -0.006 0.000 1.016 361 I CA -1.107 60.189 61.300 -0.006 0.000 1.098 361 I CB 2.170 40.166 38.000 -0.008 0.000 1.279 361 I HN 0.377 nan 8.210 nan 0.000 0.454 362 D N 2.233 122.630 120.400 -0.006 0.000 2.427 362 D HA 0.320 4.960 4.640 0.000 0.000 0.226 362 D C -0.098 176.198 176.300 -0.007 0.000 1.076 362 D CA -0.402 53.595 54.000 -0.006 0.000 0.849 362 D CB 1.297 42.094 40.800 -0.005 0.000 1.052 362 D HN 0.471 nan 8.370 nan 0.000 0.515 363 S N 2.454 118.150 115.700 -0.007 0.000 2.754 363 S HA -0.000 4.470 4.470 0.000 0.000 0.223 363 S C 0.368 174.963 174.600 -0.009 0.000 0.951 363 S CA -0.243 57.952 58.200 -0.009 0.000 0.954 363 S CB -0.311 62.884 63.200 -0.008 0.000 0.780 363 S HN 0.546 nan 8.310 nan 0.000 0.509 364 E N 1.953 122.149 120.200 -0.008 0.000 2.257 364 E HA 0.278 4.628 4.350 0.000 0.000 0.278 364 E C -0.839 175.755 176.600 -0.009 0.000 1.049 364 E CA -0.004 56.391 56.400 -0.007 0.000 0.876 364 E CB 0.556 30.253 29.700 -0.005 0.000 1.035 364 E HN -0.037 nan 8.360 nan 0.000 0.419 365 V N 4.231 124.139 119.914 -0.009 0.000 2.628 365 V HA 0.315 4.435 4.120 0.000 0.000 0.306 365 V C -0.611 175.478 176.094 -0.008 0.000 1.045 365 V CA -0.923 61.370 62.300 -0.012 0.000 0.905 365 V CB 2.079 33.893 31.823 -0.016 0.000 0.997 365 V HN 0.614 nan 8.190 nan 0.000 0.436 366 D N 2.136 122.531 120.400 -0.008 0.000 2.453 366 D HA 0.331 4.971 4.640 0.000 0.000 0.238 366 D C 0.952 177.251 176.300 -0.002 0.000 1.088 366 D CA -0.209 53.790 54.000 -0.003 0.000 0.854 366 D CB 2.019 42.819 40.800 0.001 0.000 1.076 366 D HN 0.551 nan 8.370 nan 0.000 0.533 367 T N 2.007 116.561 114.554 -0.000 0.000 2.821 367 T HA -0.115 4.235 4.350 0.000 0.000 0.267 367 T C 1.164 175.871 174.700 0.011 0.000 1.046 367 T CA 0.769 62.870 62.100 0.002 0.000 1.139 367 T CB 0.103 68.972 68.868 0.002 0.000 0.871 367 T HN 0.443 nan 8.240 nan 0.000 0.454 368 D N 1.248 121.655 120.400 0.012 0.000 2.133 368 D HA -0.138 4.502 4.640 0.000 0.000 0.195 368 D C 1.865 178.179 176.300 0.024 0.000 0.997 368 D CA 1.343 55.353 54.000 0.017 0.000 0.840 368 D CB -0.393 40.415 40.800 0.013 0.000 0.947 368 D HN 0.406 nan 8.370 nan 0.000 0.452 369 D N 0.328 120.742 120.400 0.023 0.000 2.088 369 D HA -0.128 4.512 4.640 0.000 0.000 0.191 369 D C 2.401 178.731 176.300 0.051 0.000 0.992 369 D CA 0.945 54.965 54.000 0.032 0.000 0.831 369 D CB -0.076 40.737 40.800 0.022 0.000 0.973 369 D HN 0.051 nan 8.370 nan 0.000 0.447 370 L N 0.148 121.391 121.223 0.034 0.000 1.978 370 L HA -0.275 4.065 4.340 0.000 0.000 0.218 370 L C 2.520 179.443 176.870 0.089 0.000 1.075 370 L CA 1.490 56.354 54.840 0.040 0.000 0.767 370 L CB -1.068 40.984 42.059 -0.011 0.000 0.890 370 L HN 0.094 nan 8.230 nan 0.000 0.434 371 S N 0.490 116.226 115.700 0.060 0.000 2.545 371 S HA -0.325 4.145 4.470 0.000 0.000 0.311 371 S C 1.467 176.118 174.600 0.085 0.000 1.239 371 S CA 2.344 60.581 58.200 0.061 0.000 1.200 371 S CB -0.935 62.290 63.200 0.041 0.000 1.217 371 S HN 0.549 nan 8.310 nan 0.000 0.441 372 N N 0.261 119.014 118.700 0.088 0.000 2.512 372 N HA 0.030 4.770 4.740 0.000 0.000 0.183 372 N C 0.370 175.933 175.510 0.089 0.000 1.073 372 N CA 0.211 53.303 53.050 0.071 0.000 0.911 372 N CB -0.192 38.324 38.487 0.048 0.000 0.964 372 N HN 0.386 nan 8.380 nan 0.000 0.447 373 F N 2.420 122.370 119.950 -0.000 0.000 2.518 373 F HA 0.015 4.542 4.527 -0.000 0.000 0.359 373 F C 0.472 176.272 175.800 -0.000 0.000 1.118 373 F CA 0.092 58.092 58.000 -0.000 0.000 1.287 373 F CB 0.606 39.606 39.000 -0.000 0.000 1.132 373 F HN -0.133 nan 8.300 nan 0.000 0.587 374 Q N 6.559 126.085 119.800 -0.457 0.000 2.357 374 Q HA 0.363 4.703 4.340 0.000 0.000 0.266 374 Q C -0.574 175.344 176.000 -0.137 0.000 1.021 374 Q CA -0.666 55.014 55.803 -0.205 0.000 0.784 374 Q CB 1.933 30.535 28.738 -0.227 0.000 1.243 374 Q HN 0.642 nan 8.270 nan 0.000 0.465 375 L N 0.000 121.293 121.223 0.116 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.943 54.840 0.172 0.000 0.000 375 L CB 0.000 42.147 42.059 0.146 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000