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_D 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 -0.004 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 3.777 112.575 108.800 -0.004 0.000 2.147 359 G HA2 0.213 4.173 3.960 0.000 0.000 0.269 359 G HA3 0.213 4.173 3.960 0.000 0.000 0.269 359 G C -0.124 174.774 174.900 -0.005 0.000 0.912 359 G CA 0.570 45.667 45.100 -0.005 0.000 1.057 359 G HN 0.316 nan 8.290 nan 0.000 0.364 360 Q N 1.847 121.644 119.800 -0.005 0.000 2.360 360 Q HA 0.286 4.626 4.340 0.000 0.000 0.254 360 Q C 0.616 176.613 176.000 -0.005 0.000 0.975 360 Q CA -0.425 55.375 55.803 -0.005 0.000 0.912 360 Q CB 1.657 30.392 28.738 -0.004 0.000 1.212 360 Q HN 0.703 nan 8.270 nan 0.000 0.452 361 I N -0.854 119.712 120.570 -0.006 0.000 2.750 361 I HA 0.562 4.732 4.170 0.000 0.000 0.308 361 I C -0.489 175.624 176.117 -0.006 0.000 1.016 361 I CA -1.087 60.208 61.300 -0.007 0.000 1.098 361 I CB 2.121 40.116 38.000 -0.009 0.000 1.279 361 I HN 0.376 nan 8.210 nan 0.000 0.454 362 D N 2.313 122.709 120.400 -0.007 0.000 2.412 362 D HA 0.306 4.946 4.640 0.000 0.000 0.224 362 D C 0.016 176.311 176.300 -0.008 0.000 1.093 362 D CA -0.388 53.608 54.000 -0.006 0.000 0.850 362 D CB 1.220 42.016 40.800 -0.005 0.000 1.046 362 D HN 0.475 nan 8.370 nan 0.000 0.507 363 S N 2.439 118.135 115.700 -0.008 0.000 2.786 363 S HA -0.022 4.448 4.470 0.000 0.000 0.223 363 S C 0.420 175.015 174.600 -0.009 0.000 0.956 363 S CA -0.172 58.022 58.200 -0.009 0.000 0.961 363 S CB -0.326 62.869 63.200 -0.008 0.000 0.784 363 S HN 0.552 nan 8.310 nan 0.000 0.519 364 E N 1.931 122.126 120.200 -0.008 0.000 2.257 364 E HA 0.267 4.617 4.350 0.000 0.000 0.278 364 E C -0.838 175.756 176.600 -0.010 0.000 1.049 364 E CA 0.004 56.400 56.400 -0.008 0.000 0.876 364 E CB 0.546 30.243 29.700 -0.006 0.000 1.035 364 E HN -0.043 nan 8.360 nan 0.000 0.419 365 V N 4.281 124.189 119.914 -0.010 0.000 2.628 365 V HA 0.310 4.430 4.120 0.000 0.000 0.306 365 V C -0.589 175.500 176.094 -0.009 0.000 1.045 365 V CA -0.918 61.374 62.300 -0.013 0.000 0.905 365 V CB 2.070 33.883 31.823 -0.016 0.000 0.997 365 V HN 0.617 nan 8.190 nan 0.000 0.436 366 D N 2.168 122.563 120.400 -0.009 0.000 2.441 366 D HA 0.334 4.974 4.640 0.000 0.000 0.231 366 D C 0.931 177.229 176.300 -0.003 0.000 1.073 366 D CA -0.196 53.802 54.000 -0.004 0.000 0.850 366 D CB 2.051 42.851 40.800 -0.000 0.000 1.062 366 D HN 0.549 nan 8.370 nan 0.000 0.524 367 T N 2.064 116.617 114.554 -0.001 0.000 2.857 367 T HA -0.112 4.238 4.350 0.000 0.000 0.266 367 T C 1.167 175.873 174.700 0.011 0.000 1.048 367 T CA 0.742 62.843 62.100 0.002 0.000 1.139 367 T CB 0.092 68.961 68.868 0.002 0.000 0.874 367 T HN 0.448 nan 8.240 nan 0.000 0.455 368 D N 1.296 121.703 120.400 0.011 0.000 2.116 368 D HA -0.154 4.486 4.640 0.000 0.000 0.193 368 D C 1.867 178.182 176.300 0.024 0.000 0.998 368 D CA 1.437 55.447 54.000 0.017 0.000 0.836 368 D CB -0.401 40.407 40.800 0.013 0.000 0.951 368 D HN 0.411 nan 8.370 nan 0.000 0.449 369 D N 0.220 120.633 120.400 0.022 0.000 2.087 369 D HA -0.118 4.522 4.640 0.000 0.000 0.192 369 D C 2.414 178.743 176.300 0.049 0.000 0.993 369 D CA 0.855 54.874 54.000 0.031 0.000 0.828 369 D CB -0.056 40.756 40.800 0.020 0.000 0.968 369 D HN 0.068 nan 8.370 nan 0.000 0.448 370 L N 0.092 121.334 121.223 0.032 0.000 1.971 370 L HA -0.233 4.107 4.340 0.000 0.000 0.215 370 L C 2.532 179.456 176.870 0.089 0.000 1.072 370 L CA 1.301 56.164 54.840 0.038 0.000 0.758 370 L CB -0.944 41.108 42.059 -0.012 0.000 0.889 370 L HN 0.077 nan 8.230 nan 0.000 0.433 371 S N 0.585 116.322 115.700 0.061 0.000 2.545 371 S HA -0.320 4.150 4.470 0.000 0.000 0.311 371 S C 1.463 176.115 174.600 0.086 0.000 1.239 371 S CA 2.325 60.562 58.200 0.062 0.000 1.200 371 S CB -0.902 62.322 63.200 0.041 0.000 1.217 371 S HN 0.552 nan 8.310 nan 0.000 0.441 372 N N 0.247 118.999 118.700 0.088 0.000 2.550 372 N HA 0.032 4.772 4.740 0.000 0.000 0.186 372 N C 0.338 175.901 175.510 0.087 0.000 1.110 372 N CA 0.192 53.285 53.050 0.070 0.000 0.912 372 N CB -0.186 38.331 38.487 0.049 0.000 0.968 372 N HN 0.381 nan 8.380 nan 0.000 0.448 373 F N 2.347 122.297 119.950 -0.000 0.000 2.506 373 F HA 0.018 4.545 4.527 -0.000 0.000 0.351 373 F C 0.474 176.274 175.800 -0.000 0.000 1.136 373 F CA 0.101 58.101 58.000 -0.000 0.000 1.298 373 F CB 0.626 39.626 39.000 -0.000 0.000 1.145 373 F HN -0.132 nan 8.300 nan 0.000 0.593 374 Q N 6.570 126.092 119.800 -0.464 0.000 2.357 374 Q HA 0.351 4.691 4.340 0.000 0.000 0.266 374 Q C -0.577 175.314 176.000 -0.182 0.000 1.021 374 Q CA -0.637 55.027 55.803 -0.232 0.000 0.784 374 Q CB 1.892 30.483 28.738 -0.245 0.000 1.243 374 Q HN 0.638 nan 8.270 nan 0.000 0.465 375 L N 0.000 121.276 121.223 0.088 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.933 54.840 0.154 0.000 0.000 375 L CB 0.000 42.142 42.059 0.139 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000