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 3c9j_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSDPLVVAAS IIAILHLILW ILDRL 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 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 S N 3.342 119.041 115.700 -0.001 0.000 2.569 2 S HA 0.165 4.639 4.470 0.007 0.000 0.274 2 S C 0.191 174.791 174.600 -0.001 0.000 1.353 2 S CA 0.150 58.350 58.200 -0.001 0.000 1.023 2 S CB 0.032 63.231 63.200 -0.002 0.000 0.876 2 S HN 0.811 nan 8.310 nan 0.000 0.540 3 D N 2.566 122.965 120.400 -0.001 0.000 2.368 3 D HA 0.124 4.768 4.640 0.007 0.000 0.240 3 D C -1.054 175.246 176.300 0.000 0.000 1.169 3 D CA -0.939 53.061 54.000 -0.001 0.000 0.906 3 D CB 0.400 41.200 40.800 -0.001 0.000 1.187 3 D HN 0.225 nan 8.370 nan 0.000 0.435 4 P HA -0.130 nan 4.420 nan 0.000 0.216 4 P C 1.578 178.880 177.300 0.002 0.000 1.153 4 P CA 0.561 63.662 63.100 0.002 0.000 0.844 4 P CB 0.234 31.936 31.700 0.002 0.000 0.787 5 L N -0.228 120.996 121.223 0.002 0.000 2.263 5 L HA -0.127 4.217 4.340 0.007 0.000 0.216 5 L C 2.297 179.168 176.870 0.001 0.000 1.111 5 L CA 1.534 56.375 54.840 0.002 0.000 0.773 5 L CB -0.830 41.230 42.059 0.001 0.000 0.906 5 L HN -0.214 nan 8.230 nan 0.000 0.439 6 V N -2.280 117.633 119.914 -0.000 0.000 2.426 6 V HA -0.138 3.986 4.120 0.007 0.000 0.242 6 V C 2.287 178.381 176.094 0.000 0.000 1.036 6 V CA 1.224 63.523 62.300 -0.001 0.000 1.044 6 V CB -0.110 31.711 31.823 -0.003 0.000 0.688 6 V HN 0.226 nan 8.190 nan 0.000 0.462 7 V N 0.851 120.766 119.914 0.002 0.000 2.490 7 V HA -0.242 3.882 4.120 0.007 0.000 0.250 7 V C 2.694 178.792 176.094 0.006 0.000 1.061 7 V CA 1.973 64.275 62.300 0.003 0.000 1.064 7 V CB -1.281 30.544 31.823 0.004 0.000 0.670 7 V HN 0.526 nan 8.190 nan 0.000 0.461 8 A N 0.421 123.245 122.820 0.006 0.000 1.855 8 A HA -0.053 4.271 4.320 0.007 0.000 0.215 8 A C 2.471 180.061 177.584 0.011 0.000 1.191 8 A CA 1.862 53.905 52.037 0.009 0.000 0.613 8 A CB -1.000 18.005 19.000 0.008 0.000 0.829 8 A HN 0.590 nan 8.150 nan 0.000 0.442 9 A N -0.686 122.138 122.820 0.007 0.000 2.093 9 A HA -0.112 4.212 4.320 0.007 0.000 0.222 9 A C 2.197 179.784 177.584 0.006 0.000 1.162 9 A CA 2.206 54.246 52.037 0.005 0.000 0.655 9 A CB -0.593 18.406 19.000 -0.002 0.000 0.805 9 A HN 0.453 nan 8.150 nan 0.000 0.461 10 S N -1.425 114.279 115.700 0.007 0.000 2.535 10 S HA 0.164 4.638 4.470 0.007 0.000 0.214 10 S C 1.338 175.949 174.600 0.019 0.000 0.980 10 S CA 0.075 58.279 58.200 0.008 0.000 0.907 10 S CB -0.098 63.104 63.200 0.003 0.000 0.790 10 S HN 0.416 nan 8.310 nan 0.000 0.510 11 I N 2.103 122.686 120.570 0.021 0.000 2.439 11 I HA 0.020 4.194 4.170 0.007 0.000 0.251 11 I C 1.849 177.992 176.117 0.043 0.000 1.139 11 I CA 0.716 62.033 61.300 0.028 0.000 1.438 11 I CB -0.230 37.784 38.000 0.023 0.000 1.085 11 I HN 0.363 nan 8.210 nan 0.000 0.427 12 I N -1.114 119.483 120.570 0.046 0.000 3.428 12 I HA 0.022 4.196 4.170 0.007 0.000 0.286 12 I C 2.066 178.243 176.117 0.100 0.000 1.287 12 I CA 0.912 62.257 61.300 0.074 0.000 1.396 12 I CB -0.119 37.921 38.000 0.066 0.000 1.062 12 I HN 0.062 nan 8.210 nan 0.000 0.471 13 A N 1.698 124.553 122.820 0.058 0.000 1.887 13 A HA 0.097 4.421 4.320 0.007 0.000 0.212 13 A C 2.001 179.633 177.584 0.080 0.000 1.198 13 A CA 0.716 52.780 52.037 0.045 0.000 0.628 13 A CB -0.384 18.617 19.000 0.001 0.000 0.847 13 A HN 0.421 nan 8.150 nan 0.000 0.449 14 I N -0.448 120.158 120.570 0.060 0.000 3.001 14 I HA -0.034 4.140 4.170 0.007 0.000 0.268 14 I C 1.883 178.047 176.117 0.079 0.000 1.267 14 I CA 0.888 62.224 61.300 0.059 0.000 1.472 14 I CB -1.125 36.898 38.000 0.039 0.000 1.089 14 I HN 0.201 nan 8.210 nan 0.000 0.468 15 L N -0.685 120.592 121.223 0.091 0.000 2.529 15 L HA -0.009 4.335 4.340 0.007 0.000 0.223 15 L C 2.348 179.272 176.870 0.091 0.000 1.113 15 L CA 0.834 55.720 54.840 0.077 0.000 0.861 15 L CB -0.374 41.720 42.059 0.059 0.000 1.012 15 L HN 0.144 nan 8.230 nan 0.000 0.461 16 H N -1.243 117.858 119.070 0.052 0.000 2.287 16 H HA -0.098 4.460 4.556 0.003 0.000 0.309 16 H C 2.010 177.411 175.328 0.122 0.000 1.059 16 H CA 1.853 57.945 56.048 0.074 0.000 1.357 16 H CB -0.008 29.781 29.762 0.044 0.000 1.409 16 H HN 0.160 nan 8.280 nan 0.000 0.515 17 L N 0.438 121.820 121.223 0.265 0.000 2.211 17 L HA -0.202 4.141 4.340 0.007 0.000 0.216 17 L C 1.741 178.754 176.870 0.237 0.000 1.092 17 L CA 1.502 56.469 54.840 0.211 0.000 0.767 17 L CB -0.417 41.702 42.059 0.101 0.000 0.894 17 L HN 0.420 nan 8.230 nan 0.000 0.437 18 I N -1.161 119.501 120.570 0.155 0.000 2.233 18 I HA -0.274 3.900 4.170 0.007 0.000 0.243 18 I C 2.175 178.348 176.117 0.094 0.000 1.093 18 I CA 1.040 62.407 61.300 0.112 0.000 1.380 18 I CB -0.322 37.717 38.000 0.065 0.000 1.067 18 I HN 0.216 nan 8.210 nan 0.000 0.413 19 L N -0.770 120.487 121.223 0.056 0.000 2.447 19 L HA -0.225 4.119 4.340 0.007 0.000 0.225 19 L C 2.224 179.108 176.870 0.023 0.000 1.148 19 L CA 1.339 56.178 54.840 -0.001 0.000 0.808 19 L CB -0.472 41.539 42.059 -0.080 0.000 0.928 19 L HN 0.491 nan 8.230 nan 0.000 0.448 20 W N 0.566 121.846 121.300 -0.034 0.000 2.580 20 W HA -0.052 4.610 4.660 0.003 0.000 0.287 20 W C 2.169 178.688 176.519 -0.001 0.000 1.175 20 W CA 0.297 57.638 57.345 -0.008 0.000 1.409 20 W CB 0.064 29.544 29.460 0.033 0.000 1.101 20 W HN 0.015 nan 8.180 nan 0.000 0.558 21 I N 0.997 121.728 120.570 0.269 0.000 3.010 21 I HA -0.133 4.041 4.170 0.007 0.000 0.271 21 I C 1.164 177.232 176.117 -0.081 0.000 1.293 21 I CA 1.393 62.771 61.300 0.129 0.000 1.452 21 I CB -0.331 37.776 38.000 0.179 0.000 1.082 21 I HN 0.002 nan 8.210 nan 0.000 0.484 22 L N -0.127 121.026 121.223 -0.117 0.000 2.741 22 L HA 0.267 4.611 4.340 0.007 0.000 0.237 22 L C 0.771 177.518 176.870 -0.206 0.000 1.178 22 L CA 0.574 55.340 54.840 -0.125 0.000 0.973 22 L CB -0.307 41.711 42.059 -0.069 0.000 1.255 22 L HN 0.290 nan 8.230 nan 0.000 0.498 23 D N -1.609 118.570 120.400 -0.370 0.000 3.018 23 D HA 0.197 4.841 4.640 0.007 0.000 0.198 23 D C 0.836 176.870 176.300 -0.443 0.000 1.474 23 D CA 0.292 54.069 54.000 -0.372 0.000 1.429 23 D CB 0.877 41.433 40.800 -0.407 0.000 1.289 23 D HN 0.009 nan 8.370 nan 0.000 0.310 24 R N -0.335 119.694 120.500 -0.786 0.000 2.944 24 R HA 0.630 4.974 4.340 0.007 0.000 0.233 24 R C -0.481 175.543 176.300 -0.459 0.000 1.346 24 R CA -0.807 54.928 56.100 -0.608 0.000 1.082 24 R CB 0.823 30.810 30.300 -0.521 0.000 1.434 24 R HN -0.012 nan 8.270 nan 0.000 0.510 25 L N 0.000 121.131 121.223 -0.153 0.000 0.000 25 L HA 0.000 4.344 4.340 0.007 0.000 0.000 25 L CA 0.000 54.845 54.840 0.009 0.000 0.000 25 L CB 0.000 42.072 42.059 0.021 0.000 0.000 25 L HN 0.000 nan 8.230 nan 0.000 0.000