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 1r1g_1_A DATA FIRST_RESID 2 DATA SEQUENCE AcYSSDcRVX cVAMGFSSGX cINSXcXcY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.273 177.584 -0.519 0.000 1.274 2 A CA 0.000 51.842 52.037 -0.325 0.000 0.836 2 A CB 0.000 18.789 19.000 -0.351 0.000 0.831 3 c N 2.730 121.036 118.600 -0.489 0.000 2.340 3 c HA 0.815 5.387 4.570 0.002 0.000 0.323 3 c C -1.157 172.713 174.090 -0.367 0.000 1.260 3 c CA -0.520 55.572 56.329 -0.394 0.000 1.464 3 c CB -0.437 41.973 42.510 -0.167 0.000 2.156 3 c HN 0.672 nan 8.230 nan 0.000 0.476 4 Y N 4.800 125.099 120.300 -0.001 0.000 2.328 4 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 4 Y C 1.549 177.449 175.900 0.001 0.000 0.960 4 Y CA -0.744 57.356 58.100 0.000 0.000 1.134 4 Y CB 1.773 40.234 38.460 0.001 0.000 1.166 4 Y HN 0.730 nan 8.280 nan 0.000 0.464 5 S N 1.013 116.798 115.700 0.142 0.000 2.381 5 S HA -0.291 4.180 4.470 0.002 0.000 0.230 5 S C 2.148 176.791 174.600 0.072 0.000 1.052 5 S CA 2.217 60.464 58.200 0.077 0.000 1.068 5 S CB -0.393 62.840 63.200 0.055 0.000 0.918 5 S HN 0.871 nan 8.310 nan 0.000 0.448 6 S N 1.655 117.405 115.700 0.083 0.000 2.368 6 S HA -0.168 4.303 4.470 0.002 0.000 0.224 6 S C 1.621 176.264 174.600 0.073 0.000 1.029 6 S CA 1.506 59.744 58.200 0.063 0.000 0.988 6 S CB -0.659 62.570 63.200 0.047 0.000 0.838 6 S HN 0.511 nan 8.310 nan 0.000 0.462 7 D N 0.771 121.239 120.400 0.112 0.000 2.117 7 D HA -0.118 4.523 4.640 0.002 0.000 0.198 7 D C 2.211 178.549 176.300 0.064 0.000 0.982 7 D CA 1.383 55.447 54.000 0.107 0.000 0.828 7 D CB -0.657 40.258 40.800 0.191 0.000 0.967 7 D HN 0.498 nan 8.370 nan 0.000 0.464 8 c N 0.353 118.982 118.600 0.049 0.000 2.432 8 c HA -0.009 4.563 4.570 0.002 0.000 0.277 8 c C 2.713 176.819 174.090 0.025 0.000 1.249 8 c CA 1.263 57.601 56.329 0.015 0.000 1.725 8 c CB -1.216 41.295 42.510 0.002 0.000 2.028 8 c HN 0.347 nan 8.230 nan 0.000 0.477 9 R N 0.667 121.191 120.500 0.040 0.000 2.073 9 R HA -0.077 4.264 4.340 0.002 0.000 0.234 9 R C 1.221 177.553 176.300 0.054 0.000 1.134 9 R CA 2.106 58.235 56.100 0.047 0.000 0.952 9 R CB -0.578 29.747 30.300 0.042 0.000 0.850 9 R HN 0.615 nan 8.270 nan 0.000 0.433 13 V N 2.220 122.223 119.914 0.148 0.000 2.343 13 V HA -0.160 3.961 4.120 0.002 0.000 0.247 13 V C 2.748 178.906 176.094 0.107 0.000 1.051 13 V CA 2.735 65.114 62.300 0.132 0.000 1.036 13 V CB -0.944 30.932 31.823 0.087 0.000 0.654 13 V HN 0.650 nan 8.190 nan 0.000 0.451 14 A N -0.683 122.191 122.820 0.090 0.000 1.978 14 A HA -0.231 4.090 4.320 0.002 0.000 0.220 14 A C 2.158 179.787 177.584 0.075 0.000 1.170 14 A CA 2.130 54.208 52.037 0.068 0.000 0.636 14 A CB -0.503 18.531 19.000 0.057 0.000 0.810 14 A HN 0.533 nan 8.150 nan 0.000 0.448 15 M N -1.765 117.910 119.600 0.124 0.000 2.619 15 M HA 0.138 4.619 4.480 0.002 0.000 0.251 15 M C 1.395 177.735 176.300 0.066 0.000 1.106 15 M CA 0.911 56.293 55.300 0.138 0.000 1.086 15 M CB 0.244 33.006 32.600 0.270 0.000 1.465 15 M HN 0.654 nan 8.290 nan 0.000 0.506 16 G N -0.097 108.732 108.800 0.048 0.000 2.184 16 G HA2 -0.197 3.764 3.960 0.002 0.000 0.206 16 G HA3 -0.197 3.764 3.960 0.002 0.000 0.206 16 G C -0.034 174.769 174.900 -0.161 0.000 0.995 16 G CA -0.694 44.356 45.100 -0.084 0.000 0.651 16 G HN 0.314 nan 8.290 nan 0.000 0.511 17 F N 1.115 121.078 119.950 0.022 0.000 2.368 17 F HA 0.607 5.138 4.527 0.007 0.000 0.315 17 F C 1.822 177.648 175.800 0.043 0.000 1.145 17 F CA 0.399 58.419 58.000 0.033 0.000 1.095 17 F CB 1.306 40.328 39.000 0.038 0.000 1.286 17 F HN -0.053 nan 8.300 nan 0.000 0.530 18 S N -0.773 115.083 115.700 0.261 0.000 2.458 18 S HA 0.063 4.534 4.470 0.002 0.000 0.223 18 S C 0.367 175.057 174.600 0.149 0.000 1.019 18 S CA 0.545 58.840 58.200 0.160 0.000 0.937 18 S CB 0.140 63.418 63.200 0.129 0.000 0.788 18 S HN 0.539 nan 8.310 nan 0.000 0.511 19 S N -1.686 114.132 115.700 0.197 0.000 2.661 19 S HA 0.679 5.151 4.470 0.002 0.000 0.268 19 S C -1.023 173.679 174.600 0.170 0.000 1.162 19 S CA -0.120 58.162 58.200 0.137 0.000 0.817 19 S CB 1.117 64.356 63.200 0.065 0.000 1.141 19 S HN 0.436 nan 8.310 nan 0.000 0.477 23 I N 3.553 124.132 120.570 0.015 0.000 2.411 23 I HA 0.335 4.506 4.170 0.002 0.000 0.284 23 I C -0.119 175.998 176.117 0.001 0.000 1.012 23 I CA -0.191 61.120 61.300 0.018 0.000 1.119 23 I CB 1.428 39.449 38.000 0.035 0.000 1.261 23 I HN 0.749 nan 8.210 nan 0.000 0.448 24 N N 3.983 122.684 118.700 0.001 0.000 2.714 24 N HA -0.206 4.536 4.740 0.002 0.000 0.252 24 N C -0.213 175.288 175.510 -0.016 0.000 1.014 24 N CA 1.279 54.326 53.050 -0.005 0.000 0.735 24 N CB -0.685 37.799 38.487 -0.005 0.000 0.924 24 N HN 0.837 nan 8.380 nan 0.000 0.540 30 Y N 0.000 120.272 120.300 -0.047 0.000 0.000 30 Y HA 0.000 4.548 4.550 -0.003 0.000 0.000 30 Y CA 0.000 58.160 58.100 0.101 0.000 0.000 30 Y CB 0.000 38.489 38.460 0.049 0.000 0.000 30 Y HN 0.000 nan 8.280 nan 0.000 0.000