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 1cdl_1_E DATA FIRST_RESID 797 DATA SEQUENCE RRKWQKTGHA VRAIGRLSS 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 797 R HA 0.000 nan 4.340 nan 0.000 0.208 797 R C 0.000 176.423 176.300 0.205 0.000 0.893 797 R CA 0.000 56.288 56.100 0.313 0.000 0.921 797 R CB 0.000 30.389 30.300 0.148 0.000 0.687 798 R N 1.114 121.680 120.500 0.110 0.000 2.189 798 R HA 0.013 4.353 4.340 0.000 0.000 0.223 798 R C 1.224 177.553 176.300 0.049 0.000 1.092 798 R CA 1.241 57.380 56.100 0.065 0.000 0.989 798 R CB 0.224 30.551 30.300 0.045 0.000 0.876 798 R HN -0.070 nan 8.270 nan 0.000 0.457 799 K N -0.603 119.820 120.400 0.038 0.000 2.103 799 K HA -0.130 4.190 4.320 0.000 0.000 0.204 799 K C 1.706 178.295 176.600 -0.020 0.000 1.052 799 K CA 1.190 57.455 56.287 -0.037 0.000 0.945 799 K CB -0.268 32.156 32.500 -0.125 0.000 0.722 799 K HN 0.274 nan 8.250 nan 0.000 0.443 800 W N 2.380 123.646 121.300 -0.056 0.000 2.381 800 W HA -0.147 4.513 4.660 -0.000 0.000 0.321 800 W C 2.604 179.045 176.519 -0.130 0.000 1.196 800 W CA 0.589 57.891 57.345 -0.072 0.000 1.304 800 W CB -0.405 29.018 29.460 -0.060 0.000 1.166 800 W HN 0.058 nan 8.180 nan 0.000 0.473 801 Q N 0.837 120.691 119.800 0.089 0.000 2.047 801 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 801 Q C 1.981 177.742 176.000 -0.398 0.000 1.005 801 Q CA 2.172 57.851 55.803 -0.206 0.000 0.866 801 Q CB -1.250 27.403 28.738 -0.142 0.000 0.938 801 Q HN 0.411 nan 8.270 nan 0.000 0.414 802 K N -0.126 120.194 120.400 -0.134 0.000 2.020 802 K HA -0.163 4.157 4.320 0.000 0.000 0.212 802 K C 2.060 178.653 176.600 -0.011 0.000 1.050 802 K CA 1.969 58.242 56.287 -0.022 0.000 0.929 802 K CB -0.093 32.419 32.500 0.021 0.000 0.714 802 K HN 0.190 nan 8.250 nan 0.000 0.443 803 T N -0.072 114.471 114.554 -0.017 0.000 2.777 803 T HA -0.077 4.273 4.350 0.000 0.000 0.266 803 T C 1.814 176.530 174.700 0.027 0.000 1.040 803 T CA 1.306 63.408 62.100 0.003 0.000 1.141 803 T CB -0.556 68.298 68.868 -0.023 0.000 0.868 803 T HN 0.554 nan 8.240 nan 0.000 0.444 804 G N 1.336 110.142 108.800 0.010 0.000 2.440 804 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 804 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 804 G C 1.374 176.314 174.900 0.068 0.000 1.154 804 G CA 0.745 45.862 45.100 0.029 0.000 0.767 804 G HN 0.471 nan 8.290 nan 0.000 0.552 805 H N 1.043 120.145 119.070 0.053 0.000 2.319 805 H HA -0.004 4.552 4.556 0.000 0.000 0.299 805 H C 2.942 178.287 175.328 0.029 0.000 1.092 805 H CA 1.242 57.312 56.048 0.036 0.000 1.302 805 H CB -0.875 28.906 29.762 0.031 0.000 1.373 805 H HN 0.367 nan 8.280 nan 0.000 0.497 806 A N 0.597 123.514 122.820 0.161 0.000 1.883 806 A HA -0.142 4.178 4.320 0.000 0.000 0.217 806 A C 2.849 180.474 177.584 0.068 0.000 1.186 806 A CA 2.009 54.100 52.037 0.091 0.000 0.624 806 A CB -0.969 18.069 19.000 0.062 0.000 0.822 806 A HN 0.244 nan 8.150 nan 0.000 0.444 807 V N -0.143 119.809 119.914 0.064 0.000 2.490 807 V HA -0.253 3.867 4.120 0.000 0.000 0.250 807 V C 2.599 178.726 176.094 0.055 0.000 1.061 807 V CA 2.226 64.557 62.300 0.052 0.000 1.064 807 V CB -0.853 31.000 31.823 0.051 0.000 0.670 807 V HN 0.521 nan 8.190 nan 0.000 0.461 808 R N 0.040 120.585 120.500 0.074 0.000 2.119 808 R HA 0.044 4.384 4.340 0.000 0.000 0.222 808 R C 2.446 178.777 176.300 0.052 0.000 1.088 808 R CA 1.146 57.287 56.100 0.069 0.000 0.984 808 R CB -0.502 29.857 30.300 0.098 0.000 0.884 808 R HN 0.505 nan 8.270 nan 0.000 0.447 809 A N 1.354 124.207 122.820 0.054 0.000 1.940 809 A HA -0.151 4.170 4.320 0.000 0.000 0.219 809 A C 2.088 179.688 177.584 0.026 0.000 1.176 809 A CA 1.258 53.315 52.037 0.034 0.000 0.631 809 A CB -0.473 18.548 19.000 0.035 0.000 0.814 809 A HN 0.184 nan 8.150 nan 0.000 0.446 810 I N -0.647 119.940 120.570 0.028 0.000 2.286 810 I HA -0.139 4.031 4.170 0.000 0.000 0.245 810 I C 2.697 178.826 176.117 0.020 0.000 1.104 810 I CA 0.955 62.268 61.300 0.022 0.000 1.397 810 I CB -0.740 37.273 38.000 0.022 0.000 1.072 810 I HN 0.388 nan 8.210 nan 0.000 0.417 811 G N 1.112 109.926 108.800 0.024 0.000 2.433 811 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 811 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 811 G C 1.770 176.680 174.900 0.017 0.000 1.186 811 G CA 0.475 45.587 45.100 0.021 0.000 0.779 811 G HN 0.265 nan 8.290 nan 0.000 0.543 812 R N 0.002 120.512 120.500 0.017 0.000 2.115 812 R HA -0.066 4.274 4.340 0.000 0.000 0.239 812 R C 2.678 178.984 176.300 0.009 0.000 1.133 812 R CA 1.521 57.629 56.100 0.012 0.000 0.935 812 R CB -0.797 29.510 30.300 0.011 0.000 0.853 812 R HN 0.318 nan 8.270 nan 0.000 0.433 813 L N 0.480 121.709 121.223 0.010 0.000 2.043 813 L HA -0.202 4.138 4.340 0.000 0.000 0.212 813 L C 2.294 179.168 176.870 0.008 0.000 1.075 813 L CA 1.198 56.043 54.840 0.008 0.000 0.752 813 L CB -0.467 41.597 42.059 0.008 0.000 0.891 813 L HN 0.188 nan 8.230 nan 0.000 0.432 814 S N -0.523 115.182 115.700 0.009 0.000 2.528 814 S HA -0.077 4.393 4.470 0.000 0.000 0.244 814 S C 1.156 175.760 174.600 0.007 0.000 0.982 814 S CA 0.252 58.457 58.200 0.008 0.000 0.953 814 S CB -0.237 62.969 63.200 0.010 0.000 0.754 814 S HN 0.376 nan 8.310 nan 0.000 0.529 815 S N 0.000 115.704 115.700 0.007 0.000 2.498 815 S HA 0.000 4.470 4.470 0.000 0.000 0.327 815 S CA 0.000 58.203 58.200 0.006 0.000 1.107 815 S CB 0.000 63.203 63.200 0.005 0.000 0.593 815 S HN 0.000 nan 8.310 nan 0.000 0.517