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 1k8d_1_P DATA FIRST_RESID 1 DATA SEQUENCE ILMEHIHKL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.098 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 2 L N 5.453 126.656 121.223 -0.034 0.000 2.506 2 L HA 0.199 4.538 4.340 -0.000 0.000 0.281 2 L C 0.583 177.413 176.870 -0.066 0.000 1.228 2 L CA 0.395 55.210 54.840 -0.042 0.000 0.850 2 L CB 0.418 42.455 42.059 -0.037 0.000 1.110 2 L HN 0.590 nan 8.230 nan 0.000 0.496 3 M N 2.689 122.245 119.600 -0.074 0.000 2.245 3 M HA -0.000 4.480 4.480 -0.000 0.000 0.344 3 M C 0.895 177.094 176.300 -0.168 0.000 1.170 3 M CA 0.294 55.515 55.300 -0.132 0.000 1.135 3 M CB 0.794 33.355 32.600 -0.064 0.000 1.574 3 M HN 0.688 nan 8.290 nan 0.000 0.452 4 E N 2.144 122.144 120.200 -0.335 0.000 2.447 4 E HA -0.008 4.341 4.350 -0.000 0.000 0.195 4 E C -0.432 176.087 176.600 -0.134 0.000 1.028 4 E CA -0.024 56.239 56.400 -0.229 0.000 0.876 4 E CB 0.287 29.855 29.700 -0.220 0.000 0.885 4 E HN 0.676 nan 8.360 nan 0.000 0.500 5 H N 1.047 120.169 119.070 0.087 0.000 2.955 5 H HA 0.115 4.671 4.556 -0.000 0.000 0.290 5 H C 0.193 175.644 175.328 0.204 0.000 1.047 5 H CA 0.153 56.267 56.048 0.110 0.000 1.484 5 H CB -0.023 29.816 29.762 0.128 0.000 1.501 5 H HN 0.134 nan 8.280 nan 0.000 0.521 6 I N 4.246 124.948 120.570 0.220 0.000 2.441 6 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 6 I C 0.182 176.393 176.117 0.157 0.000 1.049 6 I CA -0.099 61.317 61.300 0.193 0.000 1.381 6 I CB 0.288 38.343 38.000 0.092 0.000 1.409 6 I HN 0.456 nan 8.210 nan 0.000 0.523 7 H N 5.680 124.773 119.070 0.039 0.000 2.683 7 H HA 0.326 4.882 4.556 -0.000 0.000 0.270 7 H C -0.703 174.636 175.328 0.018 0.000 1.201 7 H CA -0.609 55.456 56.048 0.029 0.000 1.277 7 H CB 0.309 30.088 29.762 0.028 0.000 1.400 7 H HN 0.328 nan 8.280 nan 0.000 0.504 8 K N 2.880 123.323 120.400 0.072 0.000 2.258 8 K HA 0.173 4.493 4.320 -0.000 0.000 0.284 8 K C 0.000 176.625 176.600 0.041 0.000 1.051 8 K CA -0.746 55.570 56.287 0.049 0.000 0.923 8 K CB 1.520 34.035 32.500 0.024 0.000 1.046 8 K HN 0.196 nan 8.250 nan 0.000 0.474 9 L N 0.000 121.248 121.223 0.042 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.859 54.840 0.033 0.000 0.813 9 L CB 0.000 42.076 42.059 0.029 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502