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_D 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 -0.000 0.000 1.302 2 K N 2.497 122.897 120.400 0.000 0.000 2.002 2 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 2 K C 1.058 177.658 176.600 0.000 0.000 1.048 2 K CA 2.189 58.477 56.287 0.000 0.000 0.930 2 K CB 0.108 32.609 32.500 0.001 0.000 0.714 2 K HN 0.610 nan 8.250 nan 0.000 0.438 3 V N 2.404 122.318 119.914 -0.000 0.000 2.332 3 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 3 V C 2.583 178.677 176.094 -0.001 0.000 1.055 3 V CA 1.855 64.155 62.300 -0.000 0.000 1.038 3 V CB -0.546 31.276 31.823 -0.001 0.000 0.651 3 V HN 0.416 nan 8.190 nan 0.000 0.450 4 K N 0.096 120.495 120.400 -0.001 0.000 2.057 4 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 4 K C 2.193 178.793 176.600 -0.001 0.000 1.049 4 K CA 1.842 58.129 56.287 -0.001 0.000 0.931 4 K CB -0.246 32.253 32.500 -0.001 0.000 0.714 4 K HN 0.548 nan 8.250 nan 0.000 0.440 5 Q N 0.273 120.073 119.800 0.000 0.000 2.124 5 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 5 Q C 2.288 178.288 176.000 0.001 0.000 0.977 5 Q CA 1.360 57.164 55.803 0.001 0.000 0.850 5 Q CB -0.040 28.698 28.738 0.001 0.000 0.901 5 Q HN 0.315 nan 8.270 nan 0.000 0.429 6 L N -0.423 120.801 121.223 0.001 0.000 2.093 6 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 6 L C 2.272 179.142 176.870 0.001 0.000 1.085 6 L CA 0.533 55.374 54.840 0.001 0.000 0.755 6 L CB -0.320 41.739 42.059 0.001 0.000 0.904 6 L HN 0.090 nan 8.230 nan 0.000 0.435 7 V N -0.213 119.701 119.914 -0.000 0.000 2.343 7 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 7 V C 2.085 178.178 176.094 -0.001 0.000 1.051 7 V CA 1.803 64.102 62.300 -0.002 0.000 1.036 7 V CB -0.503 31.318 31.823 -0.003 0.000 0.654 7 V HN 0.427 nan 8.190 nan 0.000 0.451 8 D N -0.091 120.309 120.400 -0.000 0.000 2.149 8 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 8 D C 2.144 178.445 176.300 0.003 0.000 0.990 8 D CA 1.452 55.452 54.000 0.001 0.000 0.839 8 D CB -0.148 40.653 40.800 0.001 0.000 0.948 8 D HN 0.435 nan 8.370 nan 0.000 0.460 9 K N 0.571 120.974 120.400 0.004 0.000 2.025 9 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 9 K C 2.046 178.650 176.600 0.007 0.000 1.049 9 K CA 0.582 56.873 56.287 0.006 0.000 0.933 9 K CB -0.184 32.319 32.500 0.006 0.000 0.714 9 K HN -0.093 nan 8.250 nan 0.000 0.438 10 V N 1.653 121.570 119.914 0.004 0.000 2.407 10 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 10 V C 1.918 178.014 176.094 0.003 0.000 1.055 10 V CA 1.878 64.180 62.300 0.004 0.000 1.049 10 V CB -0.256 31.568 31.823 0.001 0.000 0.662 10 V HN 0.388 nan 8.190 nan 0.000 0.455 11 E N -0.131 120.069 120.200 -0.000 0.000 2.110 11 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 11 E C 2.131 178.733 176.600 0.004 0.000 0.988 11 E CA 1.553 57.950 56.400 -0.005 0.000 0.804 11 E CB -0.203 29.492 29.700 -0.009 0.000 0.745 11 E HN 0.752 nan 8.360 nan 0.000 0.458 12 E N 0.572 120.779 120.200 0.012 0.000 2.077 12 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 12 E C 2.303 178.923 176.600 0.034 0.000 0.989 12 E CA 0.708 57.123 56.400 0.024 0.000 0.800 12 E CB -0.098 29.616 29.700 0.022 0.000 0.746 12 E HN 0.193 nan 8.360 nan 0.000 0.452 13 L N 0.540 121.779 121.223 0.026 0.000 2.109 13 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 13 L C 2.406 179.297 176.870 0.035 0.000 1.086 13 L CA 0.597 55.455 54.840 0.031 0.000 0.760 13 L CB -0.285 41.788 42.059 0.022 0.000 0.910 13 L HN 0.157 nan 8.230 nan 0.000 0.437 14 L N -0.894 120.343 121.223 0.022 0.000 2.046 14 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 14 L C 2.699 179.586 176.870 0.029 0.000 1.077 14 L CA 1.131 55.981 54.840 0.017 0.000 0.747 14 L CB -0.404 41.650 42.059 -0.008 0.000 0.896 14 L HN 0.190 nan 8.230 nan 0.000 0.432 15 S N -0.515 115.203 115.700 0.031 0.000 2.383 15 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 15 S C 1.912 176.614 174.600 0.171 0.000 1.026 15 S CA 1.070 59.308 58.200 0.063 0.000 0.981 15 S CB -0.060 63.186 63.200 0.076 0.000 0.818 15 S HN 0.350 nan 8.310 nan 0.000 0.472 16 K N 1.711 122.197 120.400 0.144 0.000 2.057 16 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 16 K C 2.134 178.811 176.600 0.127 0.000 1.049 16 K CA 1.118 57.496 56.287 0.153 0.000 0.931 16 K CB -0.294 32.262 32.500 0.092 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 N N 0.895 119.650 118.700 0.091 0.000 2.120 17 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 17 N C 1.881 177.436 175.510 0.074 0.000 1.024 17 N CA 1.385 54.476 53.050 0.069 0.000 0.852 17 N CB -0.204 38.315 38.487 0.053 0.000 1.003 17 N HN 0.219 nan 8.380 nan 0.000 0.424 18 Y N 1.597 121.848 120.300 -0.082 0.000 2.097 18 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 18 Y C 2.534 178.324 175.900 -0.184 0.000 1.152 18 Y CA 2.089 60.085 58.100 -0.173 0.000 1.136 18 Y CB -0.817 37.468 38.460 -0.292 0.000 0.975 18 Y HN 0.249 nan 8.280 nan 0.000 0.498 19 H N -0.234 118.846 119.070 0.017 0.000 2.389 19 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 19 H C 2.435 177.709 175.328 -0.090 0.000 1.081 19 H CA 1.744 57.733 56.048 -0.098 0.000 1.345 19 H CB -0.406 29.371 29.762 0.025 0.000 1.393 19 H HN 0.400 nan 8.280 nan 0.000 0.520 20 L N -0.129 121.131 121.223 0.062 0.000 2.056 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 20 L C 2.666 179.523 176.870 -0.021 0.000 1.078 20 L CA 0.549 55.403 54.840 0.022 0.000 0.749 20 L CB -0.335 41.742 42.059 0.030 0.000 0.901 20 L HN 0.033 nan 8.230 nan 0.000 0.433 21 V N 0.241 120.127 119.914 -0.046 0.000 2.343 21 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 21 V C 2.210 178.246 176.094 -0.097 0.000 1.051 21 V CA 1.860 64.123 62.300 -0.062 0.000 1.036 21 V CB -0.667 31.121 31.823 -0.059 0.000 0.654 21 V HN 0.507 nan 8.190 nan 0.000 0.451 22 N N 0.095 118.692 118.700 -0.171 0.000 2.166 22 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 22 N C 1.891 177.350 175.510 -0.085 0.000 1.019 22 N CA 1.508 54.455 53.050 -0.173 0.000 0.856 22 N CB -0.335 37.979 38.487 -0.288 0.000 0.993 22 N HN 0.594 nan 8.380 nan 0.000 0.426 23 E N 0.971 121.139 120.200 -0.052 0.000 2.072 23 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 23 E C 1.791 178.376 176.600 -0.025 0.000 0.985 23 E CA 0.627 57.011 56.400 -0.027 0.000 0.801 23 E CB -0.194 29.501 29.700 -0.009 0.000 0.750 23 E HN 0.045 nan 8.360 nan 0.000 0.452 24 V N 0.893 120.791 119.914 -0.026 0.000 2.343 24 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 24 V C 2.399 178.479 176.094 -0.023 0.000 1.051 24 V CA 1.773 64.061 62.300 -0.021 0.000 1.036 24 V CB -0.992 30.821 31.823 -0.018 0.000 0.654 24 V HN 0.464 nan 8.190 nan 0.000 0.451 25 A N -0.005 122.796 122.820 -0.033 0.000 1.908 25 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 25 A C 2.424 179.992 177.584 -0.025 0.000 1.181 25 A CA 2.127 54.146 52.037 -0.031 0.000 0.627 25 A CB -0.589 18.386 19.000 -0.041 0.000 0.818 25 A HN 0.487 nan 8.150 nan 0.000 0.445 26 R N -0.426 120.058 120.500 -0.028 0.000 2.081 26 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 26 R C 1.952 178.242 176.300 -0.015 0.000 1.131 26 R CA 1.590 57.677 56.100 -0.021 0.000 0.960 26 R CB -0.364 29.924 30.300 -0.021 0.000 0.856 26 R HN 0.531 nan 8.270 nan 0.000 0.436 27 L N 0.048 121.263 121.223 -0.015 0.000 2.109 27 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 27 L C 2.392 179.256 176.870 -0.010 0.000 1.086 27 L CA 0.596 55.429 54.840 -0.011 0.000 0.760 27 L CB -0.184 41.869 42.059 -0.010 0.000 0.910 27 L HN 0.062 nan 8.230 nan 0.000 0.437 28 V N 0.081 119.989 119.914 -0.011 0.000 2.427 28 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 28 V C 2.553 178.642 176.094 -0.009 0.000 1.051 28 V CA 1.787 64.082 62.300 -0.009 0.000 1.048 28 V CB -0.429 31.387 31.823 -0.010 0.000 0.666 28 V HN 0.420 nan 8.190 nan 0.000 0.456 29 K N -0.226 120.168 120.400 -0.010 0.000 2.057 29 K HA -0.131 4.188 4.320 -0.000 0.000 0.207 29 K C 2.143 178.739 176.600 -0.007 0.000 1.049 29 K CA 1.433 57.715 56.287 -0.008 0.000 0.931 29 K CB -0.168 32.326 32.500 -0.010 0.000 0.714 29 K HN 0.361 nan 8.250 nan 0.000 0.440 30 L N 0.315 121.534 121.223 -0.007 0.000 2.056 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 30 L C 2.283 179.150 176.870 -0.005 0.000 1.078 30 L CA 0.812 55.649 54.840 -0.006 0.000 0.749 30 L CB -0.225 41.830 42.059 -0.006 0.000 0.901 30 L HN 0.041 nan 8.230 nan 0.000 0.433 31 V N -0.136 119.775 119.914 -0.005 0.000 2.515 31 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 31 V C 2.488 178.579 176.094 -0.004 0.000 1.058 31 V CA 1.793 64.090 62.300 -0.005 0.000 1.064 31 V CB -1.048 30.772 31.823 -0.005 0.000 0.675 31 V HN 0.576 nan 8.190 nan 0.000 0.461 32 G N -0.620 108.177 108.800 -0.004 0.000 2.509 32 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 32 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 32 G C 1.304 176.202 174.900 -0.003 0.000 1.124 32 G CA 0.251 45.349 45.100 -0.004 0.000 0.776 32 G HN 0.472 nan 8.290 nan 0.000 0.547 33 E N 0.242 120.440 120.200 -0.004 0.000 2.489 33 E HA 0.098 4.447 4.350 -0.000 0.000 0.193 33 E C 1.312 177.911 176.600 -0.003 0.000 1.057 33 E CA -0.062 56.337 56.400 -0.003 0.000 0.866 33 E CB 0.305 30.003 29.700 -0.003 0.000 0.916 33 E HN 0.453 nan 8.360 nan 0.000 0.500 34 R N 0.000 120.498 120.500 -0.003 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535