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_G DATA FIRST_RESID 796 DATA SEQUENCE ARRKWQKTGH AVRAIGRLSS 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 796 A HA 0.000 nan 4.320 nan 0.000 0.244 796 A C 0.000 177.669 177.584 0.142 0.000 1.274 796 A CA 0.000 52.083 52.037 0.077 0.000 0.836 796 A CB 0.000 19.017 19.000 0.029 0.000 0.831 797 R N 1.108 121.699 120.500 0.151 0.000 2.112 797 R HA -0.175 4.166 4.340 0.001 0.000 0.242 797 R C 2.056 178.468 176.300 0.185 0.000 1.137 797 R CA 2.534 58.746 56.100 0.186 0.000 0.944 797 R CB -1.108 nan 30.300 nan 0.000 0.857 797 R HN 0.749 nan 8.270 nan 0.000 0.435 798 R N 0.103 120.670 120.500 0.113 0.000 2.140 798 R HA -0.218 4.123 4.340 0.001 0.000 0.250 798 R C 2.513 178.864 176.300 0.085 0.000 1.150 798 R CA 2.436 58.590 56.100 0.090 0.000 0.966 798 R CB -0.316 30.021 30.300 0.061 0.000 0.869 798 R HN 0.556 nan 8.270 nan 0.000 0.445 799 K N -0.897 119.534 120.400 0.053 0.000 2.211 799 K HA -0.164 4.156 4.320 0.001 0.000 0.203 799 K C 1.749 178.327 176.600 -0.036 0.000 1.050 799 K CA 1.509 57.782 56.287 -0.023 0.000 0.945 799 K CB -0.133 32.307 32.500 -0.100 0.000 0.732 799 K HN 0.281 nan 8.250 nan 0.000 0.451 800 W N 0.918 122.201 121.300 -0.028 0.000 2.379 800 W HA -0.164 4.496 4.660 0.000 0.000 0.307 800 W C 2.268 178.732 176.519 -0.092 0.000 1.200 800 W CA 0.719 58.035 57.345 -0.048 0.000 1.297 800 W CB -0.016 29.418 29.460 -0.045 0.000 1.140 800 W HN 0.101 nan 8.180 nan 0.000 0.507 801 Q N 0.259 120.145 119.800 0.143 0.000 2.167 801 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 801 Q C 1.945 177.863 176.000 -0.136 0.000 0.970 801 Q CA 1.459 57.198 55.803 -0.107 0.000 0.855 801 Q CB -0.453 28.252 28.738 -0.056 0.000 0.911 801 Q HN 0.205 nan 8.270 nan 0.000 0.438 802 K N -0.020 120.408 120.400 0.047 0.000 1.978 802 K HA -0.186 4.134 4.320 0.001 0.000 0.214 802 K C 2.182 178.815 176.600 0.055 0.000 1.049 802 K CA 1.983 58.328 56.287 0.098 0.000 0.939 802 K CB -0.347 32.187 32.500 0.056 0.000 0.721 802 K HN 0.452 nan 8.250 nan 0.000 0.441 803 T N -1.897 112.660 114.554 0.006 0.000 2.720 803 T HA -0.114 4.237 4.350 0.001 0.000 0.268 803 T C 2.039 176.750 174.700 0.018 0.000 1.037 803 T CA 1.478 63.574 62.100 -0.006 0.000 1.144 803 T CB -1.022 67.806 68.868 -0.066 0.000 0.864 803 T HN 0.370 nan 8.240 nan 0.000 0.444 804 G N 1.010 109.813 108.800 0.005 0.000 2.418 804 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 804 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 804 G C 1.585 176.470 174.900 -0.025 0.000 1.158 804 G CA 0.839 45.928 45.100 -0.019 0.000 0.771 804 G HN 0.580 nan 8.290 nan 0.000 0.545 805 H N 0.910 120.012 119.070 0.054 0.000 2.321 805 H HA 0.010 4.567 4.556 0.000 0.000 0.300 805 H C 2.963 178.308 175.328 0.027 0.000 1.087 805 H CA 1.271 57.340 56.048 0.036 0.000 1.319 805 H CB -0.704 29.077 29.762 0.031 0.000 1.379 805 H HN 0.374 nan 8.280 nan 0.000 0.501 806 A N 0.663 123.574 122.820 0.151 0.000 1.908 806 A HA -0.127 4.194 4.320 0.001 0.000 0.218 806 A C 2.868 180.489 177.584 0.061 0.000 1.181 806 A CA 1.842 53.929 52.037 0.084 0.000 0.627 806 A CB -0.861 18.173 19.000 0.056 0.000 0.818 806 A HN 0.227 nan 8.150 nan 0.000 0.445 807 V N -0.162 119.784 119.914 0.054 0.000 2.358 807 V HA -0.226 3.894 4.120 0.001 0.000 0.246 807 V C 2.593 178.715 176.094 0.046 0.000 1.047 807 V CA 2.090 64.415 62.300 0.042 0.000 1.035 807 V CB -0.798 31.049 31.823 0.039 0.000 0.658 807 V HN 0.503 nan 8.190 nan 0.000 0.452 808 R N -0.018 120.518 120.500 0.060 0.000 2.115 808 R HA -0.087 4.254 4.340 0.001 0.000 0.230 808 R C 2.430 178.763 176.300 0.056 0.000 1.111 808 R CA 1.257 57.394 56.100 0.060 0.000 0.976 808 R CB -0.529 29.820 30.300 0.081 0.000 0.870 808 R HN 0.545 nan 8.270 nan 0.000 0.445 809 A N 1.539 124.397 122.820 0.062 0.000 1.883 809 A HA -0.187 4.133 4.320 0.001 0.000 0.217 809 A C 2.100 179.704 177.584 0.032 0.000 1.186 809 A CA 1.306 53.370 52.037 0.045 0.000 0.624 809 A CB -0.499 18.527 19.000 0.044 0.000 0.822 809 A HN 0.172 nan 8.150 nan 0.000 0.444 810 I N -0.393 120.195 120.570 0.030 0.000 2.069 810 I HA -0.268 3.902 4.170 0.001 0.000 0.237 810 I C 2.805 178.934 176.117 0.021 0.000 1.053 810 I CA 1.418 62.731 61.300 0.023 0.000 1.311 810 I CB -0.992 37.021 38.000 0.021 0.000 1.030 810 I HN 0.398 nan 8.210 nan 0.000 0.398 811 G N 0.262 109.076 108.800 0.023 0.000 2.503 811 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 811 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 811 G C 1.837 176.748 174.900 0.019 0.000 1.131 811 G CA 0.925 46.038 45.100 0.020 0.000 0.756 811 G HN 0.300 nan 8.290 nan 0.000 0.572 812 R N -0.565 119.948 120.500 0.022 0.000 2.090 812 R HA 0.191 4.531 4.340 0.001 0.000 0.228 812 R C 2.131 178.440 176.300 0.015 0.000 1.110 812 R CA 0.337 56.449 56.100 0.019 0.000 0.973 812 R CB -0.297 30.016 30.300 0.022 0.000 0.869 812 R HN 0.337 nan 8.270 nan 0.000 0.440 813 L N 0.944 122.176 121.223 0.015 0.000 2.786 813 L HA 0.000 4.340 4.340 0.001 0.000 0.250 813 L C -0.273 176.603 176.870 0.010 0.000 1.151 813 L CA 0.318 55.164 54.840 0.011 0.000 0.910 813 L CB 0.210 42.276 42.059 0.012 0.000 1.082 813 L HN -0.023 nan 8.230 nan 0.000 0.433 814 S N -1.066 114.641 115.700 0.010 0.000 2.667 814 S HA 0.529 4.999 4.470 0.001 0.000 0.304 814 S C -0.298 174.306 174.600 0.008 0.000 1.135 814 S CA -0.342 57.863 58.200 0.009 0.000 1.125 814 S CB 1.725 64.931 63.200 0.010 0.000 0.996 814 S HN 0.179 nan 8.310 nan 0.000 0.474 815 S N 0.000 115.704 115.700 0.007 0.000 0.000 815 S HA 0.000 4.470 4.470 0.001 0.000 0.000 815 S CA 0.000 58.203 58.200 0.006 0.000 0.000 815 S CB 0.000 63.203 63.200 0.006 0.000 0.000 815 S HN 0.000 nan 8.310 nan 0.000 0.000