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 1v4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KISSPTETER CIESLIA 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 I N -0.674 119.896 120.570 -0.000 0.000 6.992 2 I HA -0.333 3.837 4.170 -0.000 0.000 0.126 2 I C 0.391 176.508 176.117 -0.000 0.000 1.809 2 I CA 0.119 61.419 61.300 -0.000 0.000 2.121 2 I CB -1.581 36.419 38.000 -0.000 0.000 3.531 2 I HN 0.370 8.580 8.210 -0.000 0.000 0.194 3 S N 0.787 116.487 115.700 -0.000 0.000 2.355 3 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 3 S C 0.136 174.736 174.600 -0.000 0.000 1.031 3 S CA 1.007 59.207 58.200 -0.000 0.000 0.993 3 S CB 0.715 63.915 63.200 -0.000 0.000 0.859 3 S HN 0.091 8.401 8.310 -0.000 0.000 0.453 4 S N 0.421 116.121 115.700 -0.000 0.000 2.599 4 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 4 S C -1.904 172.696 174.600 -0.000 0.000 1.105 4 S CA -2.472 55.728 58.200 -0.000 0.000 0.899 4 S CB 1.747 64.947 63.200 -0.000 0.000 1.100 4 S HN -0.680 7.630 8.310 -0.000 0.000 0.482 5 P HA 0.129 4.549 4.420 -0.000 0.000 0.222 5 P C 0.816 178.116 177.300 -0.000 0.000 1.153 5 P CA 1.533 64.633 63.100 -0.000 0.000 0.798 5 P CB 0.220 31.920 31.700 -0.000 0.000 0.796 6 T N -3.625 110.929 114.554 -0.000 0.000 2.759 6 T HA -0.354 4.133 4.350 -0.000 -0.136 0.269 6 T C 1.822 176.522 174.700 -0.000 0.000 1.042 6 T CA 4.322 66.422 62.100 -0.000 0.000 1.140 6 T CB -1.086 67.782 68.868 -0.000 0.000 0.864 6 T HN 0.243 8.456 8.240 -0.000 0.027 0.455 7 E N 0.594 120.794 120.200 -0.000 0.000 2.077 7 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 7 E C 2.125 178.725 176.600 -0.000 0.000 0.989 7 E CA 3.322 59.722 56.400 -0.000 0.000 0.800 7 E CB -0.793 28.907 29.700 -0.000 0.000 0.746 7 E HN -0.329 8.015 8.360 -0.000 0.016 0.452 8 T N 0.706 115.260 114.554 -0.000 0.000 2.788 8 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 8 T C 2.253 176.953 174.700 -0.000 0.000 1.044 8 T CA 3.848 65.948 62.100 -0.000 0.000 1.139 8 T CB -0.787 68.081 68.868 -0.000 0.000 0.867 8 T HN -0.794 7.446 8.240 -0.000 0.000 0.454 9 E N 1.384 121.584 120.200 -0.000 0.000 2.110 9 E HA -0.430 3.920 4.350 -0.000 0.000 0.193 9 E C 2.419 179.019 176.600 -0.000 0.000 0.988 9 E CA 3.558 59.959 56.400 -0.000 0.000 0.804 9 E CB -0.498 29.202 29.700 -0.000 0.000 0.745 9 E HN -0.355 7.929 8.360 -0.000 0.076 0.458 10 R N -2.036 118.464 120.500 -0.000 0.000 2.115 10 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 10 R C 2.387 178.687 176.300 -0.000 0.000 1.100 10 R CA 2.598 58.698 56.100 -0.000 0.000 0.980 10 R CB -0.187 30.113 30.300 -0.000 0.000 0.875 10 R HN -0.305 7.856 8.270 -0.000 0.109 0.445 11 C N -1.280 118.020 119.300 -0.000 0.000 2.464 11 C HA 0.061 4.521 4.460 -0.000 0.000 0.278 11 C C 1.858 176.848 174.990 -0.000 0.000 1.375 11 C CA 1.803 60.821 59.018 -0.000 0.000 1.761 11 C CB 0.096 27.836 27.740 -0.000 0.000 1.944 11 C HN -0.488 7.616 8.230 -0.000 0.126 0.509 12 I N 1.992 122.562 120.570 -0.000 0.000 2.277 12 I HA -0.493 3.677 4.170 -0.000 0.000 0.243 12 I C 1.801 177.918 176.117 -0.000 0.000 1.094 12 I CA 4.100 65.400 61.300 -0.000 0.000 1.393 12 I CB -0.110 37.890 38.000 -0.000 0.000 1.078 12 I HN -0.095 8.115 8.210 -0.000 0.000 0.417 13 E N -0.409 119.791 120.200 -0.000 0.000 2.110 13 E HA -0.421 3.929 4.350 -0.000 0.000 0.193 13 E C 2.466 179.066 176.600 -0.000 0.000 0.988 13 E CA 3.643 60.043 56.400 -0.000 0.000 0.804 13 E CB -0.211 29.489 29.700 -0.000 0.000 0.745 13 E HN -0.193 8.167 8.360 -0.000 0.000 0.458 14 S N -0.119 115.581 115.700 -0.000 0.000 2.368 14 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 14 S C 1.521 176.121 174.600 -0.000 0.000 1.029 14 S CA 3.304 61.504 58.200 -0.000 0.000 0.988 14 S CB -0.139 63.061 63.200 -0.000 0.000 0.838 14 S HN -0.534 7.776 8.310 -0.000 0.000 0.462 15 L N 0.261 121.484 121.223 -0.000 0.000 2.083 15 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 15 L C 2.053 178.923 176.870 -0.000 0.000 1.083 15 L CA 2.773 57.613 54.840 -0.000 0.000 0.752 15 L CB 0.012 42.071 42.059 -0.000 0.000 0.899 15 L HN -0.734 7.496 8.230 -0.000 0.000 0.433 16 I N -1.980 118.590 120.570 -0.000 0.000 2.252 16 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 16 I C 0.707 176.824 176.117 -0.000 0.000 1.102 16 I CA 1.669 62.969 61.300 -0.000 0.000 1.385 16 I CB 0.292 38.292 38.000 -0.000 0.000 1.064 16 I HN -0.578 7.618 8.210 -0.000 0.014 0.414 17 A N 0.000 122.820 122.820 -0.000 0.000 0.000 17 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 17 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 17 A HN 0.000 8.150 8.150 -0.000 0.000 0.000