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 1vrk_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRKXQKTGHA VRAIGRLSSS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.295 176.300 -0.008 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 R N 1.554 122.046 120.500 -0.014 0.000 3.641 2 R HA -0.197 4.146 4.340 0.005 0.000 0.286 2 R C -0.073 176.200 176.300 -0.046 0.000 1.153 2 R CA 1.389 57.474 56.100 -0.026 0.000 0.775 2 R CB -1.075 29.217 30.300 -0.014 0.000 1.215 2 R HN 0.552 nan 8.270 nan 0.000 0.474 6 K N 0.611 120.798 120.400 -0.354 0.000 2.044 6 K HA -0.042 4.281 4.320 0.005 0.000 0.210 6 K C 1.820 178.330 176.600 -0.149 0.000 1.049 6 K CA 2.239 58.407 56.287 -0.198 0.000 0.927 6 K CB -0.643 31.828 32.500 -0.048 0.000 0.713 6 K HN 0.250 nan 8.250 nan 0.000 0.443 7 T N -0.326 114.155 114.554 -0.122 0.000 2.720 7 T HA -0.128 4.225 4.350 0.005 0.000 0.268 7 T C 1.872 176.530 174.700 -0.070 0.000 1.037 7 T CA 1.554 63.613 62.100 -0.068 0.000 1.144 7 T CB -0.680 68.155 68.868 -0.055 0.000 0.864 7 T HN 0.496 nan 8.240 nan 0.000 0.444 8 G N 1.079 109.796 108.800 -0.138 0.000 2.422 8 G HA2 -0.247 3.717 3.960 0.005 0.000 0.218 8 G HA3 -0.247 3.717 3.960 0.005 0.000 0.218 8 G C 1.334 176.234 174.900 0.000 0.000 1.146 8 G CA 0.591 45.637 45.100 -0.090 0.000 0.769 8 G HN 0.494 nan 8.290 nan 0.000 0.547 9 H N 0.992 120.062 119.070 -0.000 0.000 2.387 9 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 9 H C 2.856 178.184 175.328 -0.000 0.000 1.090 9 H CA 1.041 57.089 56.048 -0.000 0.000 1.332 9 H CB -0.727 29.035 29.762 -0.000 0.000 1.386 9 H HN 0.386 nan 8.280 nan 0.000 0.516 10 A N 0.620 123.509 122.820 0.116 0.000 1.855 10 A HA -0.105 4.218 4.320 0.005 0.000 0.215 10 A C 2.833 180.443 177.584 0.043 0.000 1.191 10 A CA 1.712 53.786 52.037 0.063 0.000 0.613 10 A CB -0.879 18.144 19.000 0.038 0.000 0.829 10 A HN 0.224 nan 8.150 nan 0.000 0.442 11 V N 0.197 120.130 119.914 0.032 0.000 2.332 11 V HA -0.279 3.844 4.120 0.005 0.000 0.248 11 V C 2.634 178.745 176.094 0.029 0.000 1.055 11 V CA 2.255 64.569 62.300 0.022 0.000 1.038 11 V CB -0.871 30.959 31.823 0.011 0.000 0.651 11 V HN 0.503 nan 8.190 nan 0.000 0.450 12 R N -0.047 120.480 120.500 0.046 0.000 2.115 12 R HA -0.078 4.265 4.340 0.005 0.000 0.230 12 R C 2.442 178.763 176.300 0.034 0.000 1.111 12 R CA 1.320 57.447 56.100 0.045 0.000 0.976 12 R CB -0.537 29.806 30.300 0.072 0.000 0.870 12 R HN 0.546 nan 8.270 nan 0.000 0.445 13 A N 1.452 124.295 122.820 0.038 0.000 1.902 13 A HA -0.147 4.176 4.320 0.005 0.000 0.217 13 A C 2.133 179.727 177.584 0.017 0.000 1.181 13 A CA 1.188 53.239 52.037 0.023 0.000 0.623 13 A CB -0.470 18.545 19.000 0.025 0.000 0.818 13 A HN 0.169 nan 8.150 nan 0.000 0.443 14 I N -0.305 120.276 120.570 0.018 0.000 2.208 14 I HA -0.233 3.940 4.170 0.005 0.000 0.245 14 I C 2.695 178.818 176.117 0.011 0.000 1.097 14 I CA 1.242 62.549 61.300 0.013 0.000 1.363 14 I CB -0.722 37.285 38.000 0.012 0.000 1.051 14 I HN 0.409 nan 8.210 nan 0.000 0.413 15 G N 0.602 109.409 108.800 0.012 0.000 2.422 15 G HA2 -0.209 3.754 3.960 0.005 0.000 0.218 15 G HA3 -0.209 3.754 3.960 0.005 0.000 0.218 15 G C 1.826 176.731 174.900 0.009 0.000 1.146 15 G CA 0.366 45.472 45.100 0.010 0.000 0.769 15 G HN 0.316 nan 8.290 nan 0.000 0.547 16 R N -0.452 120.053 120.500 0.009 0.000 2.115 16 R HA 0.199 4.542 4.340 0.005 0.000 0.226 16 R C 2.490 178.793 176.300 0.004 0.000 1.100 16 R CA 0.416 56.519 56.100 0.006 0.000 0.980 16 R CB -0.275 30.028 30.300 0.004 0.000 0.875 16 R HN 0.321 nan 8.270 nan 0.000 0.445 17 L N -0.039 121.187 121.223 0.005 0.000 2.156 17 L HA -0.071 4.273 4.340 0.005 0.000 0.208 17 L C 2.038 178.910 176.870 0.003 0.000 1.095 17 L CA 0.910 55.752 54.840 0.004 0.000 0.770 17 L CB -0.157 41.905 42.059 0.004 0.000 0.914 17 L HN 0.116 nan 8.230 nan 0.000 0.439 18 S N -0.190 115.512 115.700 0.004 0.000 2.447 18 S HA -0.115 4.358 4.470 0.005 0.000 0.233 18 S C 1.121 175.723 174.600 0.003 0.000 1.006 18 S CA 0.783 58.985 58.200 0.004 0.000 0.957 18 S CB -0.301 62.902 63.200 0.004 0.000 0.773 18 S HN 0.661 nan 8.310 nan 0.000 0.507 19 S N 1.631 117.333 115.700 0.003 0.000 3.447 19 S HA -0.207 4.266 4.470 0.005 0.000 0.371 19 S C 0.273 174.874 174.600 0.002 0.000 0.951 19 S CA 0.325 58.526 58.200 0.002 0.000 1.269 19 S CB -2.659 60.542 63.200 0.002 0.000 0.919 19 S HN 1.820 nan 8.310 nan 0.000 0.516 20 S N 0.000 115.702 115.700 0.003 0.000 0.000 20 S HA 0.000 4.473 4.470 0.005 0.000 0.000 20 S CA 0.000 58.202 58.200 0.003 0.000 0.000 20 S CB 0.000 63.201 63.200 0.002 0.000 0.000 20 S HN 0.000 nan 8.310 nan 0.000 0.000