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 2uz6_1_M DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N -0.055 118.545 118.600 -0.000 0.000 2.432 2 c HA -0.034 4.536 4.570 -0.000 0.000 0.277 2 c C 2.866 176.956 174.090 -0.000 0.000 1.249 2 c CA 2.129 58.458 56.329 -0.000 0.000 1.725 2 c CB -1.401 41.109 42.510 -0.000 0.000 2.028 2 c HN 0.623 8.853 8.230 -0.000 0.000 0.477 3 c N 1.911 120.511 118.600 -0.000 0.000 2.511 3 c HA 0.085 4.655 4.570 -0.000 0.000 0.277 3 c C 2.461 176.551 174.090 -0.000 0.000 1.451 3 c CA 1.056 57.385 56.329 -0.000 0.000 1.735 3 c CB -2.156 40.354 42.510 -0.000 0.000 1.704 3 c HN 0.877 9.107 8.230 -0.000 0.000 0.571 4 S N 0.541 116.241 115.700 -0.000 0.000 2.554 4 S HA 0.119 4.589 4.470 -0.000 0.000 0.226 4 S C 0.338 174.938 174.600 -0.000 0.000 0.980 4 S CA -0.557 57.643 58.200 -0.000 0.000 0.939 4 S CB -0.134 63.066 63.200 -0.000 0.000 0.832 4 S HN 0.834 9.144 8.310 -0.000 0.000 0.486 5 R N 0.017 120.517 120.500 -0.000 0.000 2.483 5 R HA 0.513 4.853 4.340 -0.000 0.000 0.303 5 R C -2.750 173.550 176.300 -0.000 0.000 0.987 5 R CA -1.850 54.249 56.100 -0.000 0.000 0.881 5 R CB 0.906 31.206 30.300 -0.000 0.000 1.177 5 R HN -0.133 8.137 8.270 -0.000 0.000 0.451 6 P HA -0.196 4.224 4.420 -0.000 0.000 0.219 6 P C -1.311 175.989 177.300 -0.000 0.000 1.158 6 P CA 1.778 64.878 63.100 -0.000 0.000 0.895 6 P CB -0.776 30.924 31.700 -0.000 0.000 0.792 7 P HA -0.045 4.375 4.420 -0.000 0.000 0.222 7 P C 1.950 179.250 177.300 -0.000 0.000 1.153 7 P CA 0.883 63.983 63.100 -0.000 0.000 0.798 7 P CB -0.511 31.189 31.700 -0.000 0.000 0.796 8 c N -0.089 118.511 118.600 -0.000 0.000 2.476 8 c HA -0.015 4.555 4.570 -0.000 0.000 0.278 8 c C 2.754 176.844 174.090 -0.000 0.000 1.274 8 c CA 0.171 56.501 56.329 -0.000 0.000 1.713 8 c CB -1.675 40.835 42.510 -0.000 0.000 2.039 8 c HN 0.059 8.289 8.230 -0.000 0.000 0.484 9 I N 0.714 121.284 120.570 -0.000 0.000 2.290 9 I HA -0.271 3.899 4.170 -0.000 0.000 0.253 9 I C 2.510 178.627 176.117 -0.000 0.000 1.112 9 I CA 1.589 62.889 61.300 -0.000 0.000 1.377 9 I CB -0.510 37.490 38.000 -0.000 0.000 1.060 9 I HN 0.448 8.658 8.210 -0.000 0.000 0.428 10 L N 0.130 121.353 121.223 -0.000 0.000 2.162 10 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 10 L C 2.120 178.990 176.870 -0.000 0.000 1.086 10 L CA 1.093 55.932 54.840 -0.000 0.000 0.778 10 L CB -0.359 41.700 42.059 -0.000 0.000 0.928 10 L HN 0.319 8.549 8.230 -0.000 0.000 0.446 11 N N 0.472 119.172 118.700 -0.000 0.000 2.354 11 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 11 N C 0.180 175.690 175.510 -0.000 0.000 1.021 11 N CA 0.751 53.801 53.050 -0.000 0.000 0.887 11 N CB 0.036 38.523 38.487 -0.000 0.000 0.974 11 N HN 0.329 8.709 8.380 -0.000 0.000 0.437 12 N N 0.977 119.677 118.700 -0.000 0.000 2.886 12 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 12 N C -1.993 173.517 175.510 -0.000 0.000 1.706 12 N CA -1.018 52.032 53.050 -0.000 0.000 0.904 12 N CB 1.839 40.326 38.487 -0.000 0.000 1.224 12 N HN 0.160 8.540 8.380 -0.000 0.000 0.488 13 P HA -0.138 4.282 4.420 -0.000 0.000 0.213 13 P C 0.703 178.003 177.300 -0.000 0.000 1.170 13 P CA 1.473 64.573 63.100 -0.000 0.000 0.893 13 P CB 0.322 32.022 31.700 -0.000 0.000 0.784 14 D N 1.166 121.566 120.400 -0.000 0.000 2.092 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 14 D C 1.797 178.097 176.300 -0.000 0.000 0.994 14 D CA 1.022 55.022 54.000 -0.000 0.000 0.828 14 D CB -1.692 39.108 40.800 -0.000 0.000 0.963 14 D HN 0.197 8.567 8.370 -0.000 0.000 0.450 15 L N -0.221 121.002 121.223 -0.000 0.000 2.762 15 L HA 0.125 4.465 4.340 -0.000 0.000 0.250 15 L C 0.235 177.105 176.870 -0.000 0.000 1.160 15 L CA -0.403 54.437 54.840 -0.000 0.000 0.951 15 L CB -0.533 41.526 42.059 -0.000 0.000 1.148 15 L HN 0.170 8.400 8.230 -0.000 0.000 0.424 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568