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 2ipz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLVDKV EELLSKNYHL VNEVARLVKL VGER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.551 122.951 120.400 -0.000 0.000 2.062 2 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 2 K C 0.920 177.520 176.600 0.000 0.000 1.051 2 K CA 1.567 57.855 56.287 0.000 0.000 0.941 2 K CB -0.228 32.272 32.500 0.000 0.000 0.719 2 K HN 0.508 nan 8.250 nan 0.000 0.440 3 V N 3.534 123.448 119.914 -0.000 0.000 2.358 3 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 3 V C 2.647 178.740 176.094 -0.001 0.000 1.047 3 V CA 2.364 64.664 62.300 -0.000 0.000 1.035 3 V CB -0.615 31.207 31.823 -0.001 0.000 0.658 3 V HN 0.528 nan 8.190 nan 0.000 0.452 4 K N 0.147 120.546 120.400 -0.001 0.000 2.148 4 K HA -0.235 4.085 4.320 -0.000 0.000 0.204 4 K C 1.995 178.594 176.600 -0.002 0.000 1.050 4 K CA 1.755 58.041 56.287 -0.002 0.000 0.942 4 K CB -0.349 32.150 32.500 -0.002 0.000 0.724 4 K HN 0.435 nan 8.250 nan 0.000 0.446 5 Q N 0.804 120.604 119.800 -0.001 0.000 2.079 5 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 5 Q C 2.173 178.173 176.000 0.000 0.000 0.974 5 Q CA 1.280 57.083 55.803 -0.000 0.000 0.840 5 Q CB -0.165 28.573 28.738 0.000 0.000 0.898 5 Q HN 0.283 nan 8.270 nan 0.000 0.430 6 L N -0.007 121.216 121.223 0.000 0.000 2.012 6 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 6 L C 2.033 178.903 176.870 -0.000 0.000 1.073 6 L CA 1.548 56.388 54.840 0.001 0.000 0.748 6 L CB -0.557 41.503 42.059 0.001 0.000 0.891 6 L HN 0.014 nan 8.230 nan 0.000 0.431 7 V N -0.071 119.842 119.914 -0.001 0.000 2.332 7 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 7 V C 2.379 178.470 176.094 -0.005 0.000 1.055 7 V CA 2.027 64.325 62.300 -0.003 0.000 1.038 7 V CB -0.845 30.975 31.823 -0.004 0.000 0.651 7 V HN 0.485 nan 8.190 nan 0.000 0.450 8 D N -0.167 120.230 120.400 -0.004 0.000 2.117 8 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 8 D C 2.305 178.604 176.300 -0.003 0.000 0.987 8 D CA 1.025 55.023 54.000 -0.005 0.000 0.829 8 D CB -0.122 40.676 40.800 -0.003 0.000 0.961 8 D HN 0.317 nan 8.370 nan 0.000 0.460 9 K N 0.422 120.822 120.400 0.000 0.000 2.097 9 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 9 K C 2.198 178.800 176.600 0.003 0.000 1.050 9 K CA 0.287 56.575 56.287 0.003 0.000 0.938 9 K CB -0.358 32.145 32.500 0.004 0.000 0.718 9 K HN 0.111 nan 8.250 nan 0.000 0.442 10 V N 1.441 121.355 119.914 0.001 0.000 2.358 10 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 10 V C 2.428 178.520 176.094 -0.003 0.000 1.047 10 V CA 1.753 64.054 62.300 0.002 0.000 1.035 10 V CB -0.398 31.426 31.823 0.002 0.000 0.658 10 V HN 0.410 nan 8.190 nan 0.000 0.452 11 E N 0.284 120.478 120.200 -0.010 0.000 2.058 11 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 11 E C 2.269 178.855 176.600 -0.023 0.000 0.997 11 E CA 1.777 58.163 56.400 -0.023 0.000 0.801 11 E CB -0.135 29.550 29.700 -0.026 0.000 0.746 11 E HN 0.719 nan 8.360 nan 0.000 0.450 12 E N 0.062 120.257 120.200 -0.008 0.000 2.051 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 12 E C 2.247 178.852 176.600 0.008 0.000 0.991 12 E CA 1.153 57.554 56.400 0.002 0.000 0.799 12 E CB -0.142 29.564 29.700 0.010 0.000 0.748 12 E HN 0.290 nan 8.360 nan 0.000 0.449 13 L N 0.980 122.210 121.223 0.011 0.000 2.012 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 13 L C 2.217 179.103 176.870 0.026 0.000 1.073 13 L CA 1.571 56.423 54.840 0.020 0.000 0.748 13 L CB -0.405 41.665 42.059 0.018 0.000 0.891 13 L HN 0.236 nan 8.230 nan 0.000 0.431 14 L N -0.675 120.560 121.223 0.020 0.000 2.046 14 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 14 L C 2.763 179.654 176.870 0.034 0.000 1.077 14 L CA 1.565 56.435 54.840 0.050 0.000 0.747 14 L CB -0.832 41.241 42.059 0.024 0.000 0.896 14 L HN 0.576 nan 8.230 nan 0.000 0.432 15 S N -0.134 115.525 115.700 -0.069 0.000 2.370 15 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 15 S C 1.926 176.411 174.600 -0.192 0.000 1.033 15 S CA 1.134 59.225 58.200 -0.181 0.000 1.011 15 S CB -0.302 62.826 63.200 -0.120 0.000 0.852 15 S HN 0.378 nan 8.310 nan 0.000 0.457 16 K N 1.086 121.480 120.400 -0.011 0.000 2.155 16 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 16 K C 1.923 178.565 176.600 0.070 0.000 1.052 16 K CA 1.070 57.407 56.287 0.084 0.000 0.948 16 K CB -0.253 32.302 32.500 0.091 0.000 0.728 16 K HN 0.301 nan 8.250 nan 0.000 0.448 17 N N 0.247 118.981 118.700 0.056 0.000 2.244 17 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 17 N C 1.524 177.056 175.510 0.037 0.000 1.016 17 N CA 1.039 54.118 53.050 0.049 0.000 0.866 17 N CB -0.199 38.313 38.487 0.041 0.000 0.980 17 N HN 0.186 nan 8.380 nan 0.000 0.430 18 Y N 1.014 121.235 120.300 -0.132 0.000 2.145 18 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 18 Y C 2.255 178.100 175.900 -0.092 0.000 1.145 18 Y CA 1.570 59.580 58.100 -0.151 0.000 1.148 18 Y CB -0.573 37.733 38.460 -0.256 0.000 0.981 18 Y HN 0.348 nan 8.280 nan 0.000 0.507 19 H N -1.762 117.403 119.070 0.158 0.000 2.353 19 H HA -0.185 4.372 4.556 0.000 0.000 0.300 19 H C 2.066 177.419 175.328 0.041 0.000 1.090 19 H CA 1.117 57.215 56.048 0.083 0.000 1.327 19 H CB -0.278 29.523 29.762 0.065 0.000 1.383 19 H HN 0.223 nan 8.280 nan 0.000 0.508 20 L N 0.646 121.955 121.223 0.142 0.000 2.017 20 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 20 L C 2.112 179.000 176.870 0.030 0.000 1.073 20 L CA 1.312 56.194 54.840 0.071 0.000 0.745 20 L CB -0.547 41.540 42.059 0.047 0.000 0.894 20 L HN 0.088 nan 8.230 nan 0.000 0.432 21 V N 0.554 120.464 119.914 -0.007 0.000 2.427 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 21 V C 2.537 178.615 176.094 -0.028 0.000 1.051 21 V CA 1.800 64.072 62.300 -0.047 0.000 1.048 21 V CB -1.120 30.630 31.823 -0.122 0.000 0.666 21 V HN 0.665 nan 8.190 nan 0.000 0.456 22 N N 0.371 119.074 118.700 0.004 0.000 2.069 22 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 22 N C 1.795 177.323 175.510 0.030 0.000 1.031 22 N CA 1.668 54.736 53.050 0.031 0.000 0.852 22 N CB 0.041 38.584 38.487 0.093 0.000 1.018 22 N HN 0.439 nan 8.380 nan 0.000 0.423 23 E N 0.507 120.731 120.200 0.040 0.000 2.152 23 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 23 E C 2.202 178.810 176.600 0.014 0.000 0.983 23 E CA 0.362 56.778 56.400 0.028 0.000 0.818 23 E CB -0.265 29.454 29.700 0.032 0.000 0.758 23 E HN 0.249 nan 8.360 nan 0.000 0.467 24 V N 1.617 121.535 119.914 0.008 0.000 2.358 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 24 V C 2.445 178.537 176.094 -0.004 0.000 1.047 24 V CA 1.738 64.038 62.300 -0.000 0.000 1.035 24 V CB -0.854 30.965 31.823 -0.007 0.000 0.658 24 V HN 0.231 nan 8.190 nan 0.000 0.452 25 A N 0.229 123.045 122.820 -0.007 0.000 1.908 25 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 25 A C 2.399 179.983 177.584 -0.001 0.000 1.181 25 A CA 2.240 54.273 52.037 -0.007 0.000 0.627 25 A CB -0.591 18.402 19.000 -0.011 0.000 0.818 25 A HN 0.522 nan 8.150 nan 0.000 0.445 26 R N -0.775 119.727 120.500 0.004 0.000 2.073 26 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 26 R C 2.064 178.366 176.300 0.003 0.000 1.134 26 R CA 1.784 57.887 56.100 0.005 0.000 0.952 26 R CB -0.467 29.838 30.300 0.009 0.000 0.850 26 R HN 0.422 nan 8.270 nan 0.000 0.433 27 L N 0.655 121.880 121.223 0.003 0.000 2.046 27 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 27 L C 2.095 178.965 176.870 -0.000 0.000 1.077 27 L CA 1.553 56.394 54.840 0.002 0.000 0.747 27 L CB -0.408 41.652 42.059 0.002 0.000 0.896 27 L HN 0.057 nan 8.230 nan 0.000 0.432 28 V N -0.094 119.819 119.914 -0.002 0.000 2.343 28 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 28 V C 2.678 178.771 176.094 -0.002 0.000 1.051 28 V CA 2.168 64.466 62.300 -0.003 0.000 1.036 28 V CB -0.709 31.111 31.823 -0.005 0.000 0.654 28 V HN 0.531 nan 8.190 nan 0.000 0.451 29 K N -0.405 119.994 120.400 -0.001 0.000 2.057 29 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 29 K C 2.178 178.777 176.600 -0.000 0.000 1.049 29 K CA 1.596 57.883 56.287 -0.001 0.000 0.931 29 K CB -0.226 32.274 32.500 0.000 0.000 0.714 29 K HN 0.317 nan 8.250 nan 0.000 0.440 30 L N 1.061 122.284 121.223 0.000 0.000 2.012 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 30 L C 2.188 179.059 176.870 0.000 0.000 1.073 30 L CA 1.657 56.498 54.840 0.000 0.000 0.748 30 L CB -0.449 41.611 42.059 0.001 0.000 0.891 30 L HN 0.199 nan 8.230 nan 0.000 0.431 31 V N -3.098 116.815 119.914 -0.000 0.000 2.759 31 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 31 V C 2.273 178.367 176.094 -0.001 0.000 1.080 31 V CA 1.405 63.705 62.300 -0.001 0.000 1.101 31 V CB -1.840 29.983 31.823 -0.001 0.000 0.698 31 V HN 0.417 nan 8.190 nan 0.000 0.477 32 G N 0.029 108.829 108.800 -0.001 0.000 2.484 32 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 32 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 32 G C 1.415 176.315 174.900 -0.001 0.000 1.130 32 G CA 0.789 45.889 45.100 -0.001 0.000 0.784 32 G HN 0.639 nan 8.290 nan 0.000 0.543 33 E N -1.212 118.988 120.200 -0.000 0.000 2.364 33 E HA 0.234 4.584 4.350 -0.000 0.000 0.196 33 E C 1.255 177.855 176.600 -0.000 0.000 0.990 33 E CA -0.114 56.286 56.400 -0.000 0.000 0.886 33 E CB 0.624 30.325 29.700 0.000 0.000 0.866 33 E HN 0.192 nan 8.360 nan 0.000 0.493 34 R N 0.000 120.500 120.500 -0.000 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 34 R CB 0.000 30.300 30.300 0.000 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535