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 2xo5_1_D DATA FIRST_RESID 360 DATA SEQUENCE QIDSEVDTDD LSNFQL 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 360 Q HA 0.000 nan 4.340 nan 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 361 I N 0.430 120.996 120.570 -0.006 0.000 2.608 361 I HA 0.743 4.913 4.170 0.000 0.000 0.295 361 I C -1.420 174.693 176.117 -0.007 0.000 1.049 361 I CA -0.568 60.728 61.300 -0.007 0.000 1.063 361 I CB 2.269 40.264 38.000 -0.008 0.000 1.248 361 I HN -0.028 nan 8.210 nan 0.000 0.424 362 D N 3.883 124.279 120.400 -0.007 0.000 2.396 362 D HA 0.281 4.921 4.640 0.000 0.000 0.225 362 D C 0.652 176.947 176.300 -0.008 0.000 1.121 362 D CA -0.202 53.794 54.000 -0.007 0.000 0.853 362 D CB 1.410 42.206 40.800 -0.006 0.000 1.043 362 D HN 0.501 nan 8.370 nan 0.000 0.500 363 S N 2.419 118.115 115.700 -0.008 0.000 2.537 363 S HA -0.151 4.320 4.470 0.000 0.000 0.240 363 S C 0.744 175.338 174.600 -0.009 0.000 0.981 363 S CA 0.237 58.432 58.200 -0.008 0.000 0.948 363 S CB -0.301 62.895 63.200 -0.007 0.000 0.759 363 S HN 0.609 nan 8.310 nan 0.000 0.531 364 E N 2.042 122.238 120.200 -0.008 0.000 2.351 364 E HA 0.187 4.537 4.350 0.000 0.000 0.266 364 E C -0.537 176.058 176.600 -0.009 0.000 1.031 364 E CA -0.014 56.382 56.400 -0.007 0.000 0.911 364 E CB 0.352 30.049 29.700 -0.006 0.000 0.986 364 E HN 0.000 nan 8.360 nan 0.000 0.446 365 V N 3.436 123.345 119.914 -0.009 0.000 2.994 365 V HA 0.489 4.609 4.120 0.000 0.000 0.318 365 V C -0.480 175.610 176.094 -0.008 0.000 1.085 365 V CA -0.919 61.374 62.300 -0.011 0.000 0.998 365 V CB 2.030 33.845 31.823 -0.013 0.000 1.063 365 V HN 0.724 nan 8.190 nan 0.000 0.447 366 D N 0.004 120.399 120.400 -0.008 0.000 2.330 366 D HA 0.306 4.946 4.640 0.000 0.000 0.249 366 D C 0.771 177.070 176.300 -0.001 0.000 1.306 366 D CA -0.232 53.766 54.000 -0.003 0.000 0.956 366 D CB 1.651 42.451 40.800 -0.000 0.000 1.261 366 D HN 0.520 nan 8.370 nan 0.000 0.544 367 T N 1.480 116.035 114.554 0.001 0.000 2.746 367 T HA -0.134 4.216 4.350 0.000 0.000 0.267 367 T C 1.005 175.712 174.700 0.011 0.000 1.039 367 T CA 1.212 63.314 62.100 0.003 0.000 1.142 367 T CB 0.035 68.905 68.868 0.003 0.000 0.866 367 T HN 0.330 nan 8.240 nan 0.000 0.444 368 D N 0.820 121.227 120.400 0.012 0.000 2.097 368 D HA -0.082 4.558 4.640 0.000 0.000 0.195 368 D C 1.965 178.279 176.300 0.024 0.000 0.989 368 D CA 1.047 55.057 54.000 0.017 0.000 0.827 368 D CB -0.423 40.385 40.800 0.013 0.000 0.966 368 D HN 0.339 nan 8.370 nan 0.000 0.456 369 D N -0.373 120.040 120.400 0.022 0.000 2.144 369 D HA -0.089 4.551 4.640 0.000 0.000 0.199 369 D C 2.017 178.344 176.300 0.044 0.000 0.984 369 D CA 0.663 54.681 54.000 0.030 0.000 0.834 369 D CB -0.077 40.736 40.800 0.021 0.000 0.955 369 D HN 0.150 nan 8.370 nan 0.000 0.465 370 L N 0.260 121.500 121.223 0.029 0.000 2.027 370 L HA -0.132 4.208 4.340 0.000 0.000 0.206 370 L C 2.553 179.467 176.870 0.074 0.000 1.074 370 L CA 1.322 56.178 54.840 0.028 0.000 0.745 370 L CB -0.668 41.387 42.059 -0.008 0.000 0.898 370 L HN 0.143 nan 8.230 nan 0.000 0.433 371 S N -0.466 115.269 115.700 0.058 0.000 2.462 371 S HA -0.163 4.307 4.470 0.000 0.000 0.243 371 S C 1.386 176.039 174.600 0.088 0.000 1.003 371 S CA 1.130 59.370 58.200 0.066 0.000 0.970 371 S CB -0.653 62.571 63.200 0.041 0.000 0.762 371 S HN 0.446 nan 8.310 nan 0.000 0.510 372 N N 0.649 119.409 118.700 0.100 0.000 2.575 372 N HA 0.199 4.939 4.740 0.000 0.000 0.192 372 N C -0.548 175.037 175.510 0.126 0.000 1.200 372 N CA 0.242 53.347 53.050 0.092 0.000 0.897 372 N CB -0.325 38.209 38.487 0.078 0.000 0.990 372 N HN 0.487 nan 8.380 nan 0.000 0.449 373 F N 0.979 120.929 119.950 -0.000 0.000 2.450 373 F HA 0.318 4.845 4.527 -0.000 0.000 0.332 373 F C -0.018 175.782 175.800 -0.000 0.000 1.093 373 F CA -0.772 57.228 58.000 -0.000 0.000 1.003 373 F CB 1.247 40.247 39.000 -0.000 0.000 1.151 373 F HN -0.200 nan 8.300 nan 0.000 0.474 374 Q N 5.108 124.684 119.800 -0.373 0.000 2.333 374 Q HA 0.517 4.857 4.340 0.000 0.000 0.267 374 Q C -1.031 174.877 176.000 -0.154 0.000 1.012 374 Q CA -0.797 54.904 55.803 -0.171 0.000 0.824 374 Q CB 2.685 31.321 28.738 -0.170 0.000 1.290 374 Q HN 0.606 nan 8.270 nan 0.000 0.449 375 L N 0.000 121.263 121.223 0.067 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.927 54.840 0.145 0.000 0.813 375 L CB 0.000 42.148 42.059 0.148 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502