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 1i5h_1_B DATA FIRST_RESID 605 DATA SEQUENCE GSTLPIPGTP PPNYDSL 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 605 G HA2 0.000 nan 3.960 nan 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 605 G C 0.000 174.900 174.900 0.001 0.000 0.946 605 G CA 0.000 45.100 45.100 0.001 0.000 0.502 606 S N 0.767 116.467 115.700 0.001 0.000 2.315 606 S HA -0.018 4.452 4.470 0.001 0.000 0.211 606 S C 0.899 175.500 174.600 0.001 0.000 1.029 606 S CA 1.784 59.984 58.200 0.001 0.000 0.956 606 S CB 0.557 63.758 63.200 0.001 0.000 0.918 606 S HN -0.128 8.182 8.310 0.001 0.000 0.470 607 T N 0.324 114.879 114.554 0.001 0.000 13.302 607 T HA -0.383 3.968 4.350 0.001 0.000 0.419 607 T C -0.333 174.368 174.700 0.001 0.000 1.442 607 T CA 1.945 64.046 62.100 0.001 0.000 2.360 607 T CB -1.135 67.734 68.868 0.001 0.000 2.805 607 T HN -0.197 8.044 8.240 0.001 0.000 0.605 608 L N 4.837 126.061 121.223 0.001 0.000 2.698 608 L HA 0.070 4.411 4.340 0.002 0.000 0.272 608 L C -1.076 175.795 176.870 0.002 0.000 1.154 608 L CA -0.065 54.776 54.840 0.002 0.000 0.964 608 L CB 0.639 42.699 42.059 0.002 0.000 1.272 608 L HN -0.201 7.985 8.230 0.001 0.044 0.483 609 P HA 0.031 4.452 4.420 0.002 0.000 0.220 609 P C -0.324 176.977 177.300 0.002 0.000 1.154 609 P CA 0.571 63.673 63.100 0.002 0.000 0.830 609 P CB 0.734 32.435 31.700 0.002 0.000 0.803 610 I N 0.000 120.572 120.570 0.002 0.000 2.466 610 I HA 0.255 4.427 4.170 0.003 0.000 0.279 610 I C -0.839 175.279 176.117 0.003 0.000 1.033 610 I CA -2.941 58.360 61.300 0.003 0.000 1.123 610 I CB 0.142 38.143 38.000 0.003 0.000 1.237 610 I HN -0.620 7.591 8.210 0.002 0.000 0.460 611 P HA -0.096 4.326 4.420 0.003 0.000 0.215 611 P C 0.053 177.355 177.300 0.003 0.000 1.157 611 P CA 0.917 64.019 63.100 0.003 0.000 0.859 611 P CB 0.621 32.323 31.700 0.003 0.000 0.786 612 G N -2.420 106.382 108.800 0.004 0.000 3.006 612 G HA2 -0.166 3.797 3.960 0.004 0.000 0.195 612 G HA3 -0.166 3.796 3.960 0.003 0.000 0.195 612 G C -0.946 173.957 174.900 0.005 0.000 1.034 612 G CA -0.431 44.672 45.100 0.004 0.000 0.807 612 G HN 0.035 8.327 8.290 0.004 0.000 0.469 613 T N 1.559 116.117 114.554 0.005 0.000 2.919 613 T HA 0.252 4.606 4.350 0.006 0.000 0.302 613 T C -0.944 173.761 174.700 0.008 0.000 1.031 613 T CA -2.091 60.013 62.100 0.006 0.000 1.127 613 T CB 0.410 69.282 68.868 0.006 0.000 0.952 613 T HN -0.508 7.734 8.240 0.005 0.000 0.540 614 P HA 0.153 4.579 4.420 0.010 0.000 0.273 614 P C -1.757 175.551 177.300 0.014 0.000 1.250 614 P CA -1.175 61.932 63.100 0.011 0.000 0.793 614 P CB -0.940 30.768 31.700 0.013 0.000 1.011 615 P HA 0.015 4.444 4.420 0.015 0.000 0.276 615 P C -2.115 175.199 177.300 0.023 0.000 1.264 615 P CA -0.757 62.354 63.100 0.018 0.000 0.815 615 P CB -0.857 30.855 31.700 0.021 0.000 1.121 616 P HA -0.029 4.402 4.420 0.019 0.000 0.267 616 P C -0.985 176.341 177.300 0.043 0.000 1.209 616 P CA 0.046 63.162 63.100 0.026 0.000 0.763 616 P CB 0.249 31.962 31.700 0.020 0.000 0.816 617 N N 2.746 121.470 118.700 0.041 0.000 2.374 617 N HA -0.234 4.554 4.740 0.079 0.000 0.241 617 N C 1.216 176.783 175.510 0.095 0.000 1.262 617 N CA 0.319 53.409 53.050 0.066 0.000 0.880 617 N CB 1.319 39.834 38.487 0.047 0.000 1.105 617 N HN -0.035 8.362 8.380 0.027 0.000 0.438 618 Y N 3.323 123.623 120.300 -0.000 0.000 2.274 618 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 618 Y C 0.504 176.404 175.900 -0.000 0.000 1.145 618 Y CA 2.584 60.684 58.100 -0.000 0.000 1.203 618 Y CB 0.099 38.559 38.460 -0.000 0.000 0.984 618 Y HN 0.509 8.927 8.280 0.230 0.000 0.533 619 D N -1.514 118.874 120.400 -0.019 0.000 2.218 619 D HA -0.160 4.381 4.640 -0.165 0.000 0.204 619 D C 1.081 177.311 176.300 -0.116 0.000 0.976 619 D CA 2.540 56.485 54.000 -0.092 0.000 0.853 619 D CB 0.057 40.852 40.800 -0.007 0.000 0.939 619 D HN -0.473 8.151 8.370 0.094 -0.197 0.481 620 S N -2.112 113.543 115.700 -0.075 0.000 2.503 620 S HA -0.091 4.342 4.470 -0.062 0.000 0.217 620 S C 0.130 174.680 174.600 -0.083 0.000 0.999 620 S CA 0.858 59.021 58.200 -0.062 0.000 0.914 620 S CB 0.714 63.898 63.200 -0.026 0.000 0.782 620 S HN -0.640 7.508 8.310 -0.039 0.138 0.520 621 L N 0.000 121.153 121.223 -0.116 0.000 0.000 621 L HA 0.000 4.305 4.340 -0.058 0.000 0.000 621 L CA 0.000 54.774 54.840 -0.110 0.000 0.000 621 L CB 0.000 42.019 42.059 -0.068 0.000 0.000 621 L HN 0.000 7.998 8.230 -0.127 0.156 0.000