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 2tci_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.048 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 N N 2.137 120.870 118.700 0.055 0.000 2.482 3 N HA 0.190 4.892 4.740 -0.065 0.000 0.242 3 N C 0.954 176.520 175.510 0.093 0.000 1.100 3 N CA 0.300 53.397 53.050 0.077 0.000 0.946 3 N CB 1.700 40.236 38.487 0.082 0.000 1.227 3 N HN 0.654 nan 8.380 nan 0.000 0.508 4 Q N 1.716 121.578 119.800 0.103 0.000 2.224 4 Q HA -0.193 4.108 4.340 -0.065 0.000 0.203 4 Q C 1.320 177.406 176.000 0.143 0.000 0.970 4 Q CA 1.464 57.335 55.803 0.114 0.000 0.865 4 Q CB -0.019 28.785 28.738 0.110 0.000 0.922 4 Q HN 0.726 nan 8.270 nan 0.000 0.445 5 H N -0.927 118.182 119.070 0.065 0.000 2.363 5 H HA -0.070 4.454 4.556 -0.053 0.000 0.301 5 H C 1.396 176.750 175.328 0.042 0.000 1.074 5 H CA 1.423 57.504 56.048 0.055 0.000 1.354 5 H CB 0.049 29.835 29.762 0.039 0.000 1.397 5 H HN 0.232 nan 8.280 nan 0.000 0.516 6 L N -0.262 120.964 121.223 0.006 0.000 2.072 6 L HA -0.119 4.182 4.340 -0.065 0.000 0.205 6 L C 2.889 179.793 176.870 0.056 0.000 1.079 6 L CA 1.390 56.222 54.840 -0.014 0.000 0.752 6 L CB -1.221 40.882 42.059 0.074 0.000 0.906 6 L HN 0.521 nan 8.230 nan 0.000 0.436 7 C N -0.398 118.955 119.300 0.090 0.000 2.432 7 C HA -0.101 4.320 4.460 -0.065 0.000 0.277 7 C C 2.924 177.969 174.990 0.091 0.000 1.249 7 C CA 0.914 60.005 59.018 0.121 0.000 1.725 7 C CB -1.366 26.426 27.740 0.087 0.000 2.028 7 C HN 0.641 nan 8.230 nan 0.000 0.477 8 G N -0.595 108.226 108.800 0.035 0.000 2.442 8 G HA2 -0.268 3.654 3.960 -0.065 0.000 0.219 8 G HA3 -0.268 3.654 3.960 -0.065 0.000 0.219 8 G C 1.922 176.717 174.900 -0.175 0.000 1.141 8 G CA 1.329 46.428 45.100 -0.002 0.000 0.763 8 G HN 0.628 nan 8.290 nan 0.000 0.554 9 S N -0.321 115.237 115.700 -0.236 0.000 2.370 9 S HA -0.169 4.262 4.470 -0.065 0.000 0.226 9 S C 2.173 176.598 174.600 -0.292 0.000 1.033 9 S CA 1.543 59.553 58.200 -0.317 0.000 1.011 9 S CB -0.467 62.498 63.200 -0.392 0.000 0.852 9 S HN 0.582 nan 8.310 nan 0.000 0.457 10 H N 0.960 119.967 119.070 -0.105 0.000 2.363 10 H HA 0.089 4.621 4.556 -0.041 0.000 0.301 10 H C 2.258 177.544 175.328 -0.071 0.000 1.074 10 H CA 1.509 57.514 56.048 -0.071 0.000 1.354 10 H CB -0.482 29.253 29.762 -0.047 0.000 1.397 10 H HN 0.377 nan 8.280 nan 0.000 0.516 11 L N 0.130 121.384 121.223 0.052 0.000 2.012 11 L HA -0.168 4.133 4.340 -0.065 0.000 0.210 11 L C 2.707 179.526 176.870 -0.085 0.000 1.073 11 L CA 0.861 55.709 54.840 0.014 0.000 0.748 11 L CB -0.569 41.547 42.059 0.095 0.000 0.891 11 L HN 0.052 nan 8.230 nan 0.000 0.431 12 V N -0.226 119.584 119.914 -0.173 0.000 2.407 12 V HA -0.289 3.792 4.120 -0.065 0.000 0.248 12 V C 2.416 178.460 176.094 -0.084 0.000 1.055 12 V CA 1.797 63.985 62.300 -0.187 0.000 1.049 12 V CB -0.373 31.289 31.823 -0.267 0.000 0.662 12 V HN 0.448 nan 8.190 nan 0.000 0.455 13 E N -0.445 119.721 120.200 -0.057 0.000 2.107 13 E HA -0.123 4.188 4.350 -0.065 0.000 0.191 13 E C 2.302 178.936 176.600 0.058 0.000 0.982 13 E CA 1.048 57.456 56.400 0.013 0.000 0.809 13 E CB -0.195 29.492 29.700 -0.022 0.000 0.756 13 E HN 0.605 nan 8.360 nan 0.000 0.459 14 A N 0.772 123.589 122.820 -0.004 0.000 1.873 14 A HA -0.140 4.142 4.320 -0.065 0.000 0.215 14 A C 2.109 179.635 177.584 -0.097 0.000 1.186 14 A CA 0.894 52.918 52.037 -0.021 0.000 0.616 14 A CB -0.582 18.405 19.000 -0.023 0.000 0.823 14 A HN 0.196 nan 8.150 nan 0.000 0.442 15 L N -1.783 119.297 121.223 -0.238 0.000 2.083 15 L HA -0.199 4.102 4.340 -0.065 0.000 0.209 15 L C 2.584 179.227 176.870 -0.380 0.000 1.083 15 L CA 1.741 56.293 54.840 -0.480 0.000 0.752 15 L CB -0.610 40.805 42.059 -1.073 0.000 0.899 15 L HN 0.660 nan 8.230 nan 0.000 0.433 16 Y N 0.263 120.413 120.300 -0.251 0.000 2.128 16 Y HA -0.301 4.221 4.550 -0.048 0.000 0.284 16 Y C 2.285 178.196 175.900 0.018 0.000 1.154 16 Y CA 1.561 59.690 58.100 0.048 0.000 1.149 16 Y CB -0.125 38.393 38.460 0.096 0.000 0.976 16 Y HN -0.032 nan 8.280 nan 0.000 0.505 17 L N -0.552 120.592 121.223 -0.130 0.000 2.056 17 L HA -0.155 4.147 4.340 -0.065 0.000 0.207 17 L C 2.538 179.306 176.870 -0.170 0.000 1.078 17 L CA 1.304 56.037 54.840 -0.178 0.000 0.749 17 L CB -1.361 40.698 42.059 0.000 0.000 0.901 17 L HN 0.239 nan 8.230 nan 0.000 0.433 18 V N -1.529 118.310 119.914 -0.123 0.000 2.323 18 V HA -0.275 3.807 4.120 -0.065 0.000 0.244 18 V C 2.498 178.541 176.094 -0.085 0.000 1.041 18 V CA 1.673 63.919 62.300 -0.091 0.000 1.025 18 V CB -0.451 31.326 31.823 -0.078 0.000 0.656 18 V HN 0.500 nan 8.190 nan 0.000 0.451 19 C N -0.260 118.989 119.300 -0.086 0.000 2.464 19 C HA 0.339 4.760 4.460 -0.065 0.000 0.278 19 C C 2.105 177.073 174.990 -0.037 0.000 1.375 19 C CA 0.014 59.025 59.018 -0.012 0.000 1.761 19 C CB -1.408 26.395 27.740 0.104 0.000 1.944 19 C HN 0.809 nan 8.230 nan 0.000 0.509 20 G N 2.266 110.977 108.800 -0.149 0.000 2.672 20 G HA2 -0.382 3.540 3.960 -0.065 0.000 0.324 20 G HA3 -0.382 3.540 3.960 -0.065 0.000 0.324 20 G C 0.998 175.855 174.900 -0.072 0.000 1.286 20 G CA 0.902 45.891 45.100 -0.185 0.000 1.004 20 G HN 0.557 nan 8.290 nan 0.000 0.548 21 E N 1.297 121.475 120.200 -0.036 0.000 2.338 21 E HA -0.092 4.219 4.350 -0.065 0.000 0.197 21 E C 2.337 178.954 176.600 0.029 0.000 1.007 21 E CA 1.348 57.750 56.400 0.003 0.000 0.849 21 E CB -0.204 29.497 29.700 0.001 0.000 0.774 21 E HN 0.699 nan 8.360 nan 0.000 0.506 22 R N 0.936 121.460 120.500 0.041 0.000 2.148 22 R HA 0.073 4.374 4.340 -0.065 0.000 0.223 22 R C 1.291 177.656 176.300 0.108 0.000 1.088 22 R CA 0.697 56.838 56.100 0.068 0.000 0.985 22 R CB -0.392 29.949 30.300 0.069 0.000 0.880 22 R HN 0.334 nan 8.270 nan 0.000 0.451 23 G N 0.580 109.462 108.800 0.137 0.000 2.752 23 G HA2 -0.246 3.676 3.960 -0.065 0.000 0.234 23 G HA3 -0.246 3.676 3.960 -0.065 0.000 0.234 23 G C -0.341 174.764 174.900 0.342 0.000 1.367 23 G CA -0.024 45.181 45.100 0.176 0.000 0.879 23 G HN 0.350 nan 8.290 nan 0.000 0.563 24 F N -3.725 116.279 119.950 0.091 0.000 2.741 24 F HA 0.793 5.278 4.527 -0.071 0.000 0.311 24 F C -1.315 174.558 175.800 0.122 0.000 1.149 24 F CA -2.377 55.724 58.000 0.168 0.000 0.930 24 F CB 0.769 39.858 39.000 0.149 0.000 1.312 24 F HN 0.549 nan 8.300 nan 0.000 0.450 25 F N 2.023 122.069 119.950 0.160 0.000 2.444 25 F HA 0.500 4.990 4.527 -0.062 0.000 0.342 25 F C -1.020 174.944 175.800 0.274 0.000 1.121 25 F CA -0.908 57.144 58.000 0.086 0.000 0.997 25 F CB 1.600 40.634 39.000 0.058 0.000 1.130 25 F HN 0.582 nan 8.300 nan 0.000 0.454 26 Y N 2.965 123.385 120.300 0.200 0.000 2.328 26 Y HA 0.470 4.991 4.550 -0.048 0.000 0.333 26 Y C -0.285 175.717 175.900 0.169 0.000 0.958 26 Y CA -0.753 57.506 58.100 0.264 0.000 1.167 26 Y CB 1.374 40.026 38.460 0.319 0.000 1.151 26 Y HN 0.576 nan 8.280 nan 0.000 0.470 27 T N 5.668 120.027 114.554 -0.326 0.000 2.833 27 T HA 0.410 4.721 4.350 -0.065 0.000 0.297 27 T C -2.720 171.713 174.700 -0.444 0.000 1.015 27 T CA -2.310 59.658 62.100 -0.220 0.000 0.963 27 T CB 1.362 70.192 68.868 -0.063 0.000 0.955 27 T HN 0.546 nan 8.240 nan 0.000 0.449 28 P HA 0.243 nan 4.420 nan 0.000 0.225 28 P C 0.166 177.443 177.300 -0.038 0.000 1.768 28 P CA -0.416 62.630 63.100 -0.092 0.000 0.943 28 P CB 0.007 31.805 31.700 0.163 0.000 1.936 29 K N 0.000 120.353 120.400 -0.078 0.000 2.780 29 K HA 0.000 4.281 4.320 -0.065 0.000 0.191 29 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 29 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543