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 3giv_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLFNTVATLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.056 0.000 1.055 1 S CA 0.000 58.221 58.200 0.036 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 L N 4.167 125.426 121.223 0.061 0.000 2.464 2 L HA 0.435 4.775 4.340 0.000 0.000 0.264 2 L C 0.720 177.684 176.870 0.156 0.000 1.199 2 L CA -0.490 54.406 54.840 0.093 0.000 0.818 2 L CB 0.320 42.420 42.059 0.067 0.000 1.102 2 L HN 0.770 nan 8.230 nan 0.000 0.473 3 F N 2.001 121.953 119.950 0.002 0.000 2.607 3 F HA -0.116 4.411 4.527 -0.000 0.000 0.374 3 F C 1.503 177.304 175.800 0.003 0.000 1.104 3 F CA 0.228 58.229 58.000 0.002 0.000 1.296 3 F CB 0.332 39.334 39.000 0.002 0.000 1.085 3 F HN 0.621 nan 8.300 nan 0.000 0.584 4 N N 2.945 121.456 118.700 -0.315 0.000 2.353 4 N HA -0.009 4.731 4.740 0.000 0.000 0.185 4 N C -0.123 175.067 175.510 -0.534 0.000 1.098 4 N CA 0.140 52.997 53.050 -0.322 0.000 0.872 4 N CB 0.330 38.721 38.487 -0.159 0.000 0.970 4 N HN 0.539 nan 8.380 nan 0.000 0.467 5 T N -0.176 113.669 114.554 -1.182 0.000 2.949 5 T HA 0.487 4.837 4.350 0.000 0.000 0.287 5 T C -1.080 173.180 174.700 -0.733 0.000 1.034 5 T CA -0.488 61.071 62.100 -0.902 0.000 1.018 5 T CB 2.575 70.935 68.868 -0.846 0.000 1.135 5 T HN -0.139 nan 8.240 nan 0.000 0.532 6 V N 1.262 121.027 119.914 -0.249 0.000 2.923 6 V HA 0.580 4.700 4.120 0.000 0.000 0.261 6 V C -0.771 175.336 176.094 0.023 0.000 1.271 6 V CA -0.648 61.656 62.300 0.007 0.000 0.932 6 V CB 0.389 32.237 31.823 0.043 0.000 1.083 6 V HN 1.189 nan 8.190 nan 0.000 0.481 7 A N 4.815 127.676 122.820 0.068 0.000 2.371 7 A HA 0.761 5.081 4.320 0.000 0.000 0.257 7 A C 0.743 178.358 177.584 0.052 0.000 1.089 7 A CA 0.445 52.511 52.037 0.048 0.000 0.794 7 A CB 0.557 19.589 19.000 0.054 0.000 1.029 7 A HN 1.637 nan 8.150 nan 0.000 0.488 8 T N 0.733 115.317 114.554 0.049 0.000 2.860 8 T HA 0.358 4.709 4.350 0.000 0.000 0.299 8 T C 1.278 176.017 174.700 0.065 0.000 1.045 8 T CA -0.389 61.750 62.100 0.065 0.000 1.071 8 T CB 0.311 69.234 68.868 0.091 0.000 0.985 8 T HN 0.400 nan 8.240 nan 0.000 0.537 9 L N -0.071 121.197 121.223 0.075 0.000 2.046 9 L HA 0.035 4.375 4.340 0.000 0.000 0.208 9 L C 1.558 178.479 176.870 0.085 0.000 1.077 9 L CA 1.168 56.050 54.840 0.069 0.000 0.747 9 L CB -0.679 41.422 42.059 0.070 0.000 0.896 9 L HN 0.656 nan 8.230 nan 0.000 0.432 10 Y N 0.000 120.305 120.300 0.009 0.000 2.660 10 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 10 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 10 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758