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 3dab_1_F DATA FIRST_RESID 16 DATA SEQUENCE QETFSDLWKL LP 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.017 176.000 0.028 0.000 1.003 16 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 16 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 17 E N 0.102 120.325 120.200 0.038 0.000 2.331 17 E HA 0.446 4.782 4.350 -0.023 0.000 0.275 17 E C -1.690 174.948 176.600 0.064 0.000 0.895 17 E CA -0.557 55.869 56.400 0.043 0.000 0.753 17 E CB 2.465 32.189 29.700 0.041 0.000 1.216 17 E HN 0.232 nan 8.360 nan 0.000 0.434 18 T N 1.545 116.138 114.554 0.064 0.000 2.882 18 T HA 0.135 4.471 4.350 -0.023 0.000 0.287 18 T C 0.517 175.294 174.700 0.129 0.000 0.992 18 T CA -0.287 61.870 62.100 0.094 0.000 1.076 18 T CB 0.315 69.226 68.868 0.071 0.000 0.961 18 T HN 0.461 nan 8.240 nan 0.000 0.490 19 F N 3.548 123.527 119.950 0.047 0.000 2.065 19 F HA -0.200 4.318 4.527 -0.014 0.000 0.298 19 F C 2.653 178.523 175.800 0.116 0.000 1.112 19 F CA 2.530 60.572 58.000 0.071 0.000 1.212 19 F CB -0.738 38.275 39.000 0.021 0.000 0.975 19 F HN 0.655 nan 8.300 nan 0.000 0.476 20 S N -0.353 115.333 115.700 -0.024 0.000 2.368 20 S HA -0.223 4.233 4.470 -0.023 0.000 0.225 20 S C 1.824 176.388 174.600 -0.060 0.000 1.030 20 S CA 1.520 59.663 58.200 -0.094 0.000 0.999 20 S CB -0.879 62.347 63.200 0.043 0.000 0.844 20 S HN 0.485 nan 8.310 nan 0.000 0.459 21 D N 1.879 122.265 120.400 -0.022 0.000 2.097 21 D HA 0.013 4.639 4.640 -0.023 0.000 0.195 21 D C 2.013 178.289 176.300 -0.040 0.000 0.989 21 D CA 1.159 55.149 54.000 -0.016 0.000 0.827 21 D CB -0.531 40.270 40.800 0.002 0.000 0.966 21 D HN 0.393 nan 8.370 nan 0.000 0.456 22 L N -0.232 120.960 121.223 -0.051 0.000 2.046 22 L HA -0.147 4.179 4.340 -0.023 0.000 0.208 22 L C 2.540 179.345 176.870 -0.109 0.000 1.077 22 L CA 0.965 55.769 54.840 -0.060 0.000 0.747 22 L CB -0.311 41.739 42.059 -0.016 0.000 0.896 22 L HN 0.258 nan 8.230 nan 0.000 0.432 23 W N 1.140 122.194 121.300 -0.410 0.000 2.381 23 W HA -0.225 4.429 4.660 -0.009 0.000 0.301 23 W C 2.523 178.909 176.519 -0.223 0.000 1.205 23 W CA 1.605 58.698 57.345 -0.419 0.000 1.285 23 W CB -0.003 29.010 29.460 -0.746 0.000 1.133 23 W HN -0.059 nan 8.180 nan 0.000 0.521 24 K N 1.001 121.383 120.400 -0.029 0.000 2.211 24 K HA -0.154 4.152 4.320 -0.023 0.000 0.204 24 K C 1.839 178.371 176.600 -0.113 0.000 1.047 24 K CA 1.409 57.669 56.287 -0.045 0.000 0.935 24 K CB -0.961 31.536 32.500 -0.006 0.000 0.728 24 K HN 0.417 nan 8.250 nan 0.000 0.452 25 L N 0.246 121.388 121.223 -0.135 0.000 2.465 25 L HA 0.115 4.441 4.340 -0.023 0.000 0.224 25 L C 0.883 177.643 176.870 -0.183 0.000 1.145 25 L CA 0.178 54.940 54.840 -0.130 0.000 0.834 25 L CB -0.527 41.471 42.059 -0.101 0.000 0.944 25 L HN 0.170 nan 8.230 nan 0.000 0.451 26 L N 0.695 121.736 121.223 -0.303 0.000 2.483 26 L HA 0.088 4.414 4.340 -0.023 0.000 0.276 26 L C -1.434 175.297 176.870 -0.232 0.000 1.213 26 L CA -1.528 53.105 54.840 -0.346 0.000 0.843 26 L CB -0.298 41.384 42.059 -0.629 0.000 1.107 26 L HN -0.057 nan 8.230 nan 0.000 0.487 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P CA 0.000 63.030 63.100 -0.116 0.000 0.800 27 P CB 0.000 31.644 31.700 -0.094 0.000 0.726