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 1evr_1_I DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 I N 1.327 121.833 120.570 -0.107 0.000 2.208 2 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 2 I C 2.366 178.375 176.117 -0.180 0.000 1.097 2 I CA 1.510 62.595 61.300 -0.359 0.000 1.363 2 I CB 0.079 37.574 38.000 -0.841 0.000 1.051 2 I HN 0.332 nan 8.210 nan 0.000 0.413 3 V N 0.935 120.777 119.914 -0.121 0.000 2.295 3 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 3 V C 2.333 178.404 176.094 -0.039 0.000 1.049 3 V CA 2.033 64.289 62.300 -0.075 0.000 1.024 3 V CB -0.730 31.060 31.823 -0.056 0.000 0.648 3 V HN 0.416 nan 8.190 nan 0.000 0.447 4 E N -0.259 119.928 120.200 -0.021 0.000 2.150 4 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 4 E C 2.134 178.738 176.600 0.007 0.000 0.985 4 E CA 0.970 57.368 56.400 -0.003 0.000 0.814 4 E CB -0.261 29.443 29.700 0.008 0.000 0.752 4 E HN 0.573 nan 8.360 nan 0.000 0.466 5 Q N -1.146 118.663 119.800 0.014 0.000 2.269 5 Q HA 0.033 4.372 4.340 -0.001 0.000 0.201 5 Q C 0.812 176.825 176.000 0.022 0.000 0.946 5 Q CA 1.013 56.838 55.803 0.036 0.000 0.877 5 Q CB 0.257 29.049 28.738 0.091 0.000 0.963 5 Q HN 0.296 nan 8.270 nan 0.000 0.472 6 c N -1.441 117.153 118.600 -0.009 0.000 3.385 6 c HA 0.382 4.951 4.570 -0.001 0.000 0.288 6 c C 1.060 175.140 174.090 -0.017 0.000 1.429 6 c CA -0.720 55.602 56.329 -0.011 0.000 1.778 6 c CB -0.574 41.916 42.510 -0.033 0.000 2.503 6 c HN 0.512 nan 8.230 nan 0.000 0.646 7 C N 0.755 120.044 119.300 -0.017 0.000 2.855 7 C HA 0.161 4.621 4.460 -0.001 0.000 0.279 7 C C 2.093 177.079 174.990 -0.007 0.000 1.270 7 C CA 0.510 59.519 59.018 -0.016 0.000 1.702 7 C CB -1.479 26.248 27.740 -0.022 0.000 1.949 7 C HN 0.724 nan 8.230 nan 0.000 0.618 8 T N -0.488 114.065 114.554 -0.001 0.000 3.125 8 T HA 0.076 4.426 4.350 -0.001 0.000 0.252 8 T C 0.740 175.443 174.700 0.005 0.000 0.981 8 T CA 0.474 62.575 62.100 0.002 0.000 1.069 8 T CB 0.150 69.020 68.868 0.004 0.000 1.091 8 T HN 0.480 nan 8.240 nan 0.000 0.460 9 S N 1.406 117.112 115.700 0.009 0.000 2.472 9 S HA 0.666 5.136 4.470 -0.001 0.000 0.303 9 S C -0.316 174.294 174.600 0.016 0.000 1.099 9 S CA -0.856 57.352 58.200 0.014 0.000 1.077 9 S CB 0.625 63.836 63.200 0.018 0.000 1.031 9 S HN 0.319 nan 8.310 nan 0.000 0.487 10 I N 2.197 122.777 120.570 0.017 0.000 2.598 10 I HA 0.078 4.248 4.170 -0.001 0.000 0.284 10 I C 0.113 176.250 176.117 0.033 0.000 1.140 10 I CA -0.306 61.007 61.300 0.020 0.000 1.420 10 I CB 0.007 38.018 38.000 0.019 0.000 1.387 10 I HN 0.621 nan 8.210 nan 0.000 0.553 11 c N 5.749 124.372 118.600 0.037 0.000 2.369 11 c HA 0.319 4.889 4.570 -0.001 0.000 0.358 11 c C 0.952 175.081 174.090 0.065 0.000 1.274 11 c CA -0.678 55.686 56.329 0.059 0.000 1.935 11 c CB 0.290 42.841 42.510 0.068 0.000 2.431 11 c HN 0.894 nan 8.230 nan 0.000 0.545 12 S N 3.451 119.203 115.700 0.087 0.000 2.600 12 S HA 0.267 4.736 4.470 -0.001 0.000 0.265 12 S C 1.006 175.673 174.600 0.112 0.000 1.325 12 S CA -0.578 57.680 58.200 0.096 0.000 1.002 12 S CB 0.357 63.630 63.200 0.121 0.000 0.921 12 S HN 0.643 nan 8.310 nan 0.000 0.554 13 L N -0.062 121.225 121.223 0.107 0.000 2.131 13 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 13 L C 2.363 179.311 176.870 0.130 0.000 1.092 13 L CA 1.534 56.434 54.840 0.100 0.000 0.759 13 L CB -0.674 41.435 42.059 0.084 0.000 0.903 13 L HN 0.823 nan 8.230 nan 0.000 0.435 14 Y N 1.026 121.342 120.300 0.027 0.000 2.181 14 Y HA -0.292 4.257 4.550 -0.001 0.000 0.288 14 Y C 2.678 178.594 175.900 0.026 0.000 1.146 14 Y CA 1.714 59.827 58.100 0.021 0.000 1.164 14 Y CB -0.146 38.322 38.460 0.014 0.000 0.982 14 Y HN 0.198 nan 8.280 nan 0.000 0.515 15 Q N -0.426 119.436 119.800 0.103 0.000 2.123 15 Q HA -0.120 4.220 4.340 -0.001 0.000 0.199 15 Q C 2.260 178.295 176.000 0.058 0.000 0.966 15 Q CA 1.487 57.313 55.803 0.039 0.000 0.845 15 Q CB -0.148 28.660 28.738 0.117 0.000 0.907 15 Q HN 0.492 nan 8.270 nan 0.000 0.439 16 L N 0.708 121.997 121.223 0.111 0.000 2.191 16 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 16 L C 2.076 179.029 176.870 0.139 0.000 1.103 16 L CA 0.881 55.836 54.840 0.191 0.000 0.769 16 L CB -0.322 41.805 42.059 0.113 0.000 0.908 16 L HN 0.278 nan 8.230 nan 0.000 0.438 17 E N 0.256 120.454 120.200 -0.002 0.000 2.267 17 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 17 E C 1.533 178.063 176.600 -0.117 0.000 0.998 17 E CA 0.589 56.952 56.400 -0.062 0.000 0.830 17 E CB -0.008 29.609 29.700 -0.138 0.000 0.751 17 E HN 0.515 nan 8.360 nan 0.000 0.491 18 N N -0.141 118.434 118.700 -0.207 0.000 2.453 18 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 18 N C 0.509 175.733 175.510 -0.477 0.000 1.041 18 N CA 0.930 53.747 53.050 -0.388 0.000 0.900 18 N CB 0.003 38.164 38.487 -0.543 0.000 0.961 18 N HN 0.338 nan 8.380 nan 0.000 0.443 19 Y N -0.445 119.826 120.300 -0.048 0.000 2.524 19 Y HA 0.254 4.804 4.550 0.000 0.000 0.266 19 Y C 0.851 176.734 175.900 -0.029 0.000 1.180 19 Y CA -0.785 57.295 58.100 -0.033 0.000 1.244 19 Y CB -0.051 38.394 38.460 -0.025 0.000 1.125 19 Y HN -0.108 nan 8.280 nan 0.000 0.524 20 C N 0.954 120.285 119.300 0.050 0.000 2.520 20 C HA 0.165 4.624 4.460 -0.001 0.000 0.376 20 C C 1.008 176.002 174.990 0.008 0.000 1.268 20 C CA -0.832 58.204 59.018 0.030 0.000 2.414 20 C CB -0.124 27.618 27.740 0.004 0.000 2.521 20 C HN 0.506 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667