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 5r1r_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 31.822 31.823 -0.003 0.000 1.184 359 G N 3.797 112.595 108.800 -0.004 0.000 2.195 359 G HA2 0.316 4.276 3.960 0.000 0.000 0.264 359 G HA3 0.316 4.276 3.960 0.000 0.000 0.264 359 G C -0.166 174.732 174.900 -0.004 0.000 1.148 359 G CA 0.435 45.533 45.100 -0.004 0.000 1.023 359 G HN 0.249 nan 8.290 nan 0.000 0.429 360 Q N 2.036 121.833 119.800 -0.004 0.000 2.398 360 Q HA 0.274 4.614 4.340 0.000 0.000 0.251 360 Q C 0.523 176.521 176.000 -0.004 0.000 0.999 360 Q CA -0.423 55.378 55.803 -0.004 0.000 0.874 360 Q CB 1.757 30.493 28.738 -0.003 0.000 1.215 360 Q HN 0.698 nan 8.270 nan 0.000 0.470 361 I N -0.963 119.604 120.570 -0.005 0.000 3.023 361 I HA 0.591 4.761 4.170 0.000 0.000 0.312 361 I C -0.553 175.561 176.117 -0.005 0.000 1.056 361 I CA -1.145 60.152 61.300 -0.006 0.000 1.033 361 I CB 2.146 40.142 38.000 -0.007 0.000 1.233 361 I HN 0.337 nan 8.210 nan 0.000 0.462 362 D N 1.645 122.042 120.400 -0.006 0.000 2.441 362 D HA 0.339 4.979 4.640 0.000 0.000 0.231 362 D C -0.159 176.137 176.300 -0.006 0.000 1.073 362 D CA -0.356 53.641 54.000 -0.005 0.000 0.850 362 D CB 1.147 41.945 40.800 -0.004 0.000 1.062 362 D HN 0.463 nan 8.370 nan 0.000 0.524 363 S N 2.529 118.226 115.700 -0.007 0.000 2.851 363 S HA 0.005 4.475 4.470 0.000 0.000 0.227 363 S C 0.399 174.995 174.600 -0.008 0.000 0.958 363 S CA -0.259 57.936 58.200 -0.008 0.000 0.990 363 S CB -0.314 62.882 63.200 -0.007 0.000 0.790 363 S HN 0.517 nan 8.310 nan 0.000 0.509 364 E N 2.125 122.321 120.200 -0.007 0.000 2.180 364 E HA 0.296 4.646 4.350 0.000 0.000 0.283 364 E C -0.862 175.733 176.600 -0.007 0.000 1.061 364 E CA -0.119 56.278 56.400 -0.006 0.000 0.861 364 E CB 0.527 30.224 29.700 -0.004 0.000 1.056 364 E HN -0.015 nan 8.360 nan 0.000 0.407 365 V N 4.183 124.092 119.914 -0.008 0.000 2.555 365 V HA 0.328 4.448 4.120 0.000 0.000 0.302 365 V C -0.497 175.593 176.094 -0.006 0.000 1.038 365 V CA -0.955 61.339 62.300 -0.010 0.000 0.887 365 V CB 1.975 33.789 31.823 -0.014 0.000 0.991 365 V HN 0.604 nan 8.190 nan 0.000 0.434 366 D N 2.331 122.728 120.400 -0.005 0.000 2.441 366 D HA 0.328 4.968 4.640 0.000 0.000 0.231 366 D C 0.941 177.241 176.300 0.001 0.000 1.073 366 D CA -0.213 53.787 54.000 -0.000 0.000 0.850 366 D CB 1.995 42.797 40.800 0.003 0.000 1.062 366 D HN 0.537 nan 8.370 nan 0.000 0.524 367 T N 2.121 116.676 114.554 0.001 0.000 2.812 367 T HA -0.114 4.236 4.350 0.000 0.000 0.264 367 T C 1.180 175.887 174.700 0.013 0.000 1.042 367 T CA 0.749 62.851 62.100 0.003 0.000 1.140 367 T CB 0.054 68.924 68.868 0.003 0.000 0.870 367 T HN 0.453 nan 8.240 nan 0.000 0.445 368 D N 1.292 121.700 120.400 0.013 0.000 2.133 368 D HA -0.167 4.473 4.640 0.000 0.000 0.192 368 D C 1.868 178.183 176.300 0.026 0.000 1.001 368 D CA 1.520 55.531 54.000 0.018 0.000 0.844 368 D CB -0.413 40.395 40.800 0.014 0.000 0.944 368 D HN 0.417 nan 8.370 nan 0.000 0.447 369 D N 0.187 120.602 120.400 0.025 0.000 2.087 369 D HA -0.133 4.507 4.640 0.000 0.000 0.192 369 D C 2.400 178.734 176.300 0.057 0.000 0.993 369 D CA 0.968 54.990 54.000 0.036 0.000 0.828 369 D CB -0.072 40.744 40.800 0.027 0.000 0.968 369 D HN 0.095 nan 8.370 nan 0.000 0.448 370 L N 0.065 121.314 121.223 0.042 0.000 2.012 370 L HA -0.195 4.145 4.340 0.000 0.000 0.210 370 L C 2.560 179.486 176.870 0.094 0.000 1.073 370 L CA 1.127 55.998 54.840 0.052 0.000 0.748 370 L CB -0.876 41.180 42.059 -0.005 0.000 0.891 370 L HN 0.043 nan 8.230 nan 0.000 0.431 371 S N 0.795 116.532 115.700 0.062 0.000 2.457 371 S HA -0.294 4.176 4.470 0.000 0.000 0.269 371 S C 1.467 176.117 174.600 0.084 0.000 1.139 371 S CA 2.248 60.484 58.200 0.061 0.000 1.176 371 S CB -0.855 62.369 63.200 0.040 0.000 1.088 371 S HN 0.564 nan 8.310 nan 0.000 0.443 372 N N 0.319 119.070 118.700 0.085 0.000 2.521 372 N HA 0.058 4.798 4.740 0.000 0.000 0.188 372 N C 0.129 175.690 175.510 0.086 0.000 1.146 372 N CA 0.166 53.257 53.050 0.068 0.000 0.893 372 N CB -0.149 38.364 38.487 0.043 0.000 0.975 372 N HN 0.360 nan 8.380 nan 0.000 0.451 373 F N 2.263 122.213 119.950 -0.000 0.000 2.418 373 F HA 0.091 4.618 4.527 -0.000 0.000 0.341 373 F C 0.387 176.187 175.800 -0.000 0.000 1.120 373 F CA -0.169 57.831 58.000 -0.000 0.000 1.232 373 F CB 0.719 39.719 39.000 -0.000 0.000 1.175 373 F HN -0.144 nan 8.300 nan 0.000 0.569 374 Q N 6.435 126.019 119.800 -0.360 0.000 2.341 374 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 374 Q C -0.680 175.292 176.000 -0.047 0.000 1.013 374 Q CA -0.660 55.057 55.803 -0.143 0.000 0.798 374 Q CB 2.062 30.679 28.738 -0.202 0.000 1.253 374 Q HN 0.638 nan 8.270 nan 0.000 0.457 375 L N 0.000 121.323 121.223 0.167 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.965 54.840 0.208 0.000 0.000 375 L CB 0.000 42.153 42.059 0.157 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000