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_F 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 3.837 112.635 108.800 -0.004 0.000 2.118 359 G HA2 0.218 4.178 3.960 -0.001 0.000 0.268 359 G HA3 0.218 4.178 3.960 -0.001 0.000 0.268 359 G C -0.117 174.781 174.900 -0.005 0.000 1.006 359 G CA 0.561 45.658 45.100 -0.005 0.000 1.066 359 G HN 0.309 nan 8.290 nan 0.000 0.388 360 Q N 1.865 121.662 119.800 -0.004 0.000 2.360 360 Q HA 0.284 4.623 4.340 -0.001 0.000 0.254 360 Q C 0.611 176.608 176.000 -0.005 0.000 0.975 360 Q CA -0.423 55.378 55.803 -0.004 0.000 0.912 360 Q CB 1.677 30.413 28.738 -0.004 0.000 1.212 360 Q HN 0.704 nan 8.270 nan 0.000 0.452 361 I N -0.935 119.632 120.570 -0.006 0.000 2.750 361 I HA 0.523 4.692 4.170 -0.001 0.000 0.308 361 I C -0.261 175.852 176.117 -0.006 0.000 1.016 361 I CA -0.762 60.534 61.300 -0.007 0.000 1.098 361 I CB 2.275 40.270 38.000 -0.009 0.000 1.279 361 I HN 0.391 nan 8.210 nan 0.000 0.454 362 D N 3.482 123.878 120.400 -0.007 0.000 2.412 362 D HA 0.211 4.851 4.640 -0.001 0.000 0.224 362 D C -0.218 176.078 176.300 -0.008 0.000 1.093 362 D CA -0.360 53.636 54.000 -0.006 0.000 0.850 362 D CB 1.436 42.233 40.800 -0.005 0.000 1.046 362 D HN 0.563 nan 8.370 nan 0.000 0.507 363 S N 2.670 118.366 115.700 -0.008 0.000 2.803 363 S HA -0.054 4.415 4.470 -0.001 0.000 0.226 363 S C 0.526 175.121 174.600 -0.009 0.000 0.962 363 S CA -0.141 58.053 58.200 -0.009 0.000 0.968 363 S CB -0.170 63.025 63.200 -0.008 0.000 0.786 363 S HN 0.510 nan 8.310 nan 0.000 0.527 364 E N 1.942 122.137 120.200 -0.008 0.000 2.257 364 E HA 0.258 4.608 4.350 -0.001 0.000 0.278 364 E C -0.803 175.791 176.600 -0.009 0.000 1.049 364 E CA 0.019 56.415 56.400 -0.007 0.000 0.876 364 E CB 0.522 30.219 29.700 -0.005 0.000 1.035 364 E HN -0.040 nan 8.360 nan 0.000 0.419 365 V N 4.221 124.129 119.914 -0.010 0.000 2.628 365 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 365 V C -0.576 175.513 176.094 -0.009 0.000 1.045 365 V CA -0.907 61.385 62.300 -0.013 0.000 0.905 365 V CB 2.087 33.900 31.823 -0.016 0.000 0.997 365 V HN 0.617 nan 8.190 nan 0.000 0.436 366 D N 1.994 122.389 120.400 -0.009 0.000 2.453 366 D HA 0.335 4.974 4.640 -0.001 0.000 0.238 366 D C 0.908 177.206 176.300 -0.003 0.000 1.088 366 D CA -0.216 53.782 54.000 -0.003 0.000 0.854 366 D CB 2.067 42.867 40.800 0.000 0.000 1.076 366 D HN 0.545 nan 8.370 nan 0.000 0.533 367 T N 2.022 116.575 114.554 -0.001 0.000 2.821 367 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 367 T C 1.155 175.861 174.700 0.010 0.000 1.046 367 T CA 0.756 62.857 62.100 0.001 0.000 1.139 367 T CB 0.108 68.977 68.868 0.002 0.000 0.871 367 T HN 0.443 nan 8.240 nan 0.000 0.454 368 D N 1.261 121.668 120.400 0.011 0.000 2.133 368 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 368 D C 1.862 178.176 176.300 0.024 0.000 0.997 368 D CA 1.347 55.357 54.000 0.016 0.000 0.840 368 D CB -0.384 40.423 40.800 0.012 0.000 0.947 368 D HN 0.410 nan 8.370 nan 0.000 0.452 369 D N 0.266 120.679 120.400 0.021 0.000 2.087 369 D HA -0.118 4.521 4.640 -0.001 0.000 0.192 369 D C 2.404 178.734 176.300 0.049 0.000 0.993 369 D CA 0.886 54.905 54.000 0.031 0.000 0.828 369 D CB -0.053 40.759 40.800 0.020 0.000 0.968 369 D HN 0.057 nan 8.370 nan 0.000 0.448 370 L N 0.123 121.365 121.223 0.031 0.000 1.971 370 L HA -0.244 4.095 4.340 -0.001 0.000 0.215 370 L C 2.531 179.454 176.870 0.089 0.000 1.072 370 L CA 1.336 56.199 54.840 0.037 0.000 0.758 370 L CB -0.976 41.074 42.059 -0.015 0.000 0.889 370 L HN 0.078 nan 8.230 nan 0.000 0.433 371 S N 0.588 116.324 115.700 0.061 0.000 2.545 371 S HA -0.319 4.150 4.470 -0.001 0.000 0.311 371 S C 1.482 176.134 174.600 0.086 0.000 1.239 371 S CA 2.316 60.553 58.200 0.062 0.000 1.200 371 S CB -0.916 62.309 63.200 0.041 0.000 1.217 371 S HN 0.551 nan 8.310 nan 0.000 0.441 372 N N 0.317 119.069 118.700 0.087 0.000 2.550 372 N HA 0.017 4.756 4.740 -0.001 0.000 0.186 372 N C 0.390 175.954 175.510 0.090 0.000 1.110 372 N CA 0.232 53.324 53.050 0.071 0.000 0.912 372 N CB -0.228 38.289 38.487 0.049 0.000 0.968 372 N HN 0.391 nan 8.380 nan 0.000 0.448 373 F N 2.319 122.269 119.950 -0.000 0.000 2.506 373 F HA 0.010 4.537 4.527 -0.000 0.000 0.351 373 F C 0.487 176.287 175.800 -0.000 0.000 1.136 373 F CA 0.111 58.111 58.000 -0.000 0.000 1.298 373 F CB 0.616 39.616 39.000 -0.000 0.000 1.145 373 F HN -0.131 nan 8.300 nan 0.000 0.593 374 Q N 6.483 125.991 119.800 -0.486 0.000 2.357 374 Q HA 0.353 4.692 4.340 -0.001 0.000 0.266 374 Q C -0.569 175.328 176.000 -0.172 0.000 1.021 374 Q CA -0.637 55.027 55.803 -0.232 0.000 0.784 374 Q CB 1.832 30.426 28.738 -0.239 0.000 1.243 374 Q HN 0.637 nan 8.270 nan 0.000 0.465 375 L N 0.000 121.283 121.223 0.099 0.000 0.000 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 375 L CA 0.000 54.939 54.840 0.165 0.000 0.000 375 L CB 0.000 42.145 42.059 0.144 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000