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 3fdo_1_B DATA FIRST_RESID 17 DATA SEQUENCE LTFEHYWAQL TS 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.883 176.870 0.022 0.000 1.165 17 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 17 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 18 T N -3.122 111.385 114.554 -0.078 0.000 2.945 18 T HA 0.335 4.680 4.350 -0.007 0.000 0.286 18 T C 0.690 175.519 174.700 0.214 0.000 1.025 18 T CA -0.508 61.651 62.100 0.098 0.000 1.039 18 T CB 1.940 70.847 68.868 0.066 0.000 1.068 18 T HN 0.084 nan 8.240 nan 0.000 0.497 19 F N 2.006 122.072 119.950 0.194 0.000 2.091 19 F HA -0.045 4.477 4.527 -0.007 0.000 0.299 19 F C 2.661 178.607 175.800 0.242 0.000 1.103 19 F CA 2.683 60.835 58.000 0.253 0.000 1.228 19 F CB -1.000 38.075 39.000 0.125 0.000 0.984 19 F HN 0.854 nan 8.300 nan 0.000 0.477 20 E N -0.301 119.957 120.200 0.098 0.000 2.097 20 E HA -0.342 4.003 4.350 -0.007 0.000 0.196 20 E C 1.915 178.494 176.600 -0.035 0.000 1.000 20 E CA 1.838 58.248 56.400 0.017 0.000 0.804 20 E CB -1.754 28.006 29.700 0.100 0.000 0.740 20 E HN 0.818 nan 8.360 nan 0.000 0.454 21 H N -1.237 117.743 119.070 -0.150 0.000 2.319 21 H HA -0.102 4.452 4.556 -0.003 0.000 0.299 21 H C 2.001 177.178 175.328 -0.251 0.000 1.092 21 H CA 2.346 58.246 56.048 -0.246 0.000 1.302 21 H CB -0.340 29.174 29.762 -0.413 0.000 1.373 21 H HN 0.573 nan 8.280 nan 0.000 0.497 22 Y N -1.344 118.910 120.300 -0.076 0.000 2.220 22 Y HA -0.216 4.328 4.550 -0.010 0.000 0.291 22 Y C 2.738 178.513 175.900 -0.208 0.000 1.129 22 Y CA 0.705 58.721 58.100 -0.138 0.000 1.161 22 Y CB -0.461 37.992 38.460 -0.012 0.000 0.997 22 Y HN 0.376 nan 8.280 nan 0.000 0.522 23 W N 1.111 122.191 121.300 -0.368 0.000 2.363 23 W HA -0.233 4.426 4.660 -0.001 0.000 0.296 23 W C 2.263 178.644 176.519 -0.229 0.000 1.212 23 W CA 1.654 58.755 57.345 -0.408 0.000 1.260 23 W CB -0.254 28.750 29.460 -0.760 0.000 1.131 23 W HN 0.083 nan 8.180 nan 0.000 0.530 24 A N 0.691 123.447 122.820 -0.106 0.000 2.024 24 A HA -0.266 4.050 4.320 -0.007 0.000 0.220 24 A C 1.826 179.281 177.584 -0.214 0.000 1.164 24 A CA 1.759 53.715 52.037 -0.135 0.000 0.643 24 A CB -0.892 18.048 19.000 -0.100 0.000 0.806 24 A HN 0.561 nan 8.150 nan 0.000 0.451 25 Q N -0.521 119.132 119.800 -0.245 0.000 2.437 25 Q HA 0.063 4.398 4.340 -0.007 0.000 0.210 25 Q C 1.373 177.237 176.000 -0.227 0.000 0.972 25 Q CA 0.572 56.247 55.803 -0.214 0.000 0.903 25 Q CB -0.231 28.396 28.738 -0.185 0.000 0.967 25 Q HN 0.695 nan 8.270 nan 0.000 0.486 26 L N 0.388 121.407 121.223 -0.340 0.000 2.554 26 L HA 0.062 4.398 4.340 -0.007 0.000 0.226 26 L C 0.793 177.489 176.870 -0.290 0.000 1.137 26 L CA 0.278 54.895 54.840 -0.373 0.000 0.863 26 L CB -0.189 41.490 42.059 -0.634 0.000 0.985 26 L HN 0.149 nan 8.230 nan 0.000 0.451 27 T N -3.067 111.345 114.554 -0.237 0.000 2.908 27 T HA 0.548 4.894 4.350 -0.007 0.000 0.290 27 T C 0.111 174.747 174.700 -0.107 0.000 1.034 27 T CA -0.761 61.248 62.100 -0.152 0.000 1.010 27 T CB 2.118 70.913 68.868 -0.123 0.000 1.068 27 T HN 0.070 nan 8.240 nan 0.000 0.481 28 S N 0.000 115.653 115.700 -0.078 0.000 2.498 28 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 28 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 28 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 28 S HN 0.000 nan 8.310 nan 0.000 0.517