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 2jf1_1_T DATA FIRST_RESID 753 DATA SEQUENCE LFKSATTTVM N 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 753 L HA 0.000 nan 4.340 nan 0.000 0.249 753 L C 0.000 176.807 176.870 -0.106 0.000 1.165 753 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 753 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 754 F N 1.248 121.198 119.950 -0.000 0.000 2.443 754 F HA 0.514 5.041 4.527 -0.000 0.000 0.353 754 F C 0.900 176.700 175.800 -0.000 0.000 1.101 754 F CA 0.193 58.193 58.000 -0.000 0.000 1.226 754 F CB 0.986 39.986 39.000 -0.000 0.000 1.140 754 F HN 0.226 nan 8.300 nan 0.000 0.557 755 K N 2.175 122.675 120.400 0.167 0.000 2.292 755 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 755 K C -1.011 175.648 176.600 0.098 0.000 0.940 755 K CA -0.783 55.565 56.287 0.102 0.000 0.811 755 K CB 2.014 34.545 32.500 0.052 0.000 1.120 755 K HN 0.518 nan 8.250 nan 0.000 0.428 756 S N 0.943 116.686 115.700 0.072 0.000 2.542 756 S HA 0.833 5.302 4.470 -0.000 0.000 0.293 756 S C -1.224 173.395 174.600 0.033 0.000 1.089 756 S CA -0.950 57.280 58.200 0.050 0.000 0.961 756 S CB 1.959 65.181 63.200 0.037 0.000 1.062 756 S HN 0.716 nan 8.310 nan 0.000 0.483 757 A N 1.206 124.042 122.820 0.025 0.000 2.520 757 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 757 A C -0.576 177.016 177.584 0.014 0.000 1.051 757 A CA -0.659 51.389 52.037 0.018 0.000 0.690 757 A CB 1.922 20.933 19.000 0.018 0.000 1.281 757 A HN 0.659 nan 8.150 nan 0.000 0.402 758 T N 0.014 114.575 114.554 0.011 0.000 2.901 758 T HA 0.823 5.173 4.350 -0.000 0.000 0.293 758 T C -0.835 173.869 174.700 0.007 0.000 1.084 758 T CA -0.135 61.970 62.100 0.008 0.000 1.008 758 T CB 1.867 70.739 68.868 0.006 0.000 1.170 758 T HN 0.854 nan 8.240 nan 0.000 0.509 759 T N 1.650 116.208 114.554 0.006 0.000 2.916 759 T HA 0.710 5.060 4.350 -0.000 0.000 0.305 759 T C -1.246 173.456 174.700 0.004 0.000 1.119 759 T CA -0.406 61.697 62.100 0.005 0.000 1.008 759 T CB 1.913 70.784 68.868 0.006 0.000 1.129 759 T HN 0.770 nan 8.240 nan 0.000 0.480 760 T N 1.068 115.624 114.554 0.004 0.000 2.816 760 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 760 T C -1.490 173.211 174.700 0.003 0.000 1.230 760 T CA -0.387 61.715 62.100 0.003 0.000 1.007 760 T CB 1.343 70.212 68.868 0.003 0.000 1.289 760 T HN 0.335 nan 8.240 nan 0.000 0.508 761 V N 3.683 123.598 119.914 0.002 0.000 2.394 761 V HA 0.489 4.608 4.120 -0.000 0.000 0.282 761 V C 0.135 176.230 176.094 0.002 0.000 1.031 761 V CA -0.605 61.696 62.300 0.002 0.000 0.881 761 V CB 1.264 33.088 31.823 0.002 0.000 0.982 761 V HN 0.835 nan 8.190 nan 0.000 0.451 762 M N 5.103 124.704 119.600 0.002 0.000 2.108 762 M HA 0.352 4.832 4.480 -0.000 0.000 0.354 762 M C 0.197 176.498 176.300 0.001 0.000 1.229 762 M CA 0.035 55.336 55.300 0.002 0.000 1.081 762 M CB 0.568 33.169 32.600 0.002 0.000 1.606 762 M HN 0.644 nan 8.290 nan 0.000 0.467 763 N N 0.000 118.701 118.700 0.001 0.000 0.000 763 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 763 N CA 0.000 53.051 53.050 0.001 0.000 0.000 763 N CB 0.000 38.488 38.487 0.001 0.000 0.000 763 N HN 0.000 nan 8.380 nan 0.000 0.000