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 1ij2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKTYHLE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.338 120.939 119.600 0.001 0.000 2.156 2 M HA -0.011 4.463 4.480 -0.009 0.000 0.264 2 M C 1.695 177.996 176.300 0.002 0.000 1.067 2 M CA 1.789 57.089 55.300 0.001 0.000 1.131 2 M CB 0.155 32.756 32.600 0.002 0.000 1.368 2 M HN -0.029 nan 8.290 nan 0.000 0.416 3 K N -0.353 120.048 120.400 0.002 0.000 2.097 3 K HA -0.163 4.151 4.320 -0.009 0.000 0.205 3 K C 1.959 178.560 176.600 0.002 0.000 1.050 3 K CA 1.428 57.716 56.287 0.002 0.000 0.938 3 K CB -0.072 32.430 32.500 0.002 0.000 0.718 3 K HN 0.452 nan 8.250 nan 0.000 0.442 4 Q N 0.411 120.211 119.800 0.000 0.000 2.084 4 Q HA -0.113 4.222 4.340 -0.009 0.000 0.202 4 Q C 1.995 177.995 176.000 -0.001 0.000 0.978 4 Q CA 1.025 56.827 55.803 -0.001 0.000 0.844 4 Q CB 0.059 28.796 28.738 -0.002 0.000 0.898 4 Q HN 0.141 nan 8.270 nan 0.000 0.426 5 L N 0.907 122.129 121.223 -0.001 0.000 2.056 5 L HA -0.158 4.176 4.340 -0.009 0.000 0.207 5 L C 1.914 178.783 176.870 -0.001 0.000 1.078 5 L CA 1.800 56.639 54.840 -0.002 0.000 0.749 5 L CB -0.858 41.200 42.059 -0.002 0.000 0.901 5 L HN 0.344 nan 8.230 nan 0.000 0.433 6 E N -0.476 119.725 120.200 0.002 0.000 2.085 6 E HA -0.246 4.098 4.350 -0.009 0.000 0.194 6 E C 1.708 178.311 176.600 0.005 0.000 0.994 6 E CA 1.360 57.763 56.400 0.005 0.000 0.801 6 E CB 0.002 29.706 29.700 0.007 0.000 0.743 6 E HN 0.479 nan 8.360 nan 0.000 0.453 7 D N 0.510 120.911 120.400 0.003 0.000 2.117 7 D HA -0.148 4.486 4.640 -0.009 0.000 0.197 7 D C 1.916 178.214 176.300 -0.002 0.000 0.987 7 D CA 1.098 55.099 54.000 0.002 0.000 0.829 7 D CB -0.068 40.733 40.800 0.001 0.000 0.961 7 D HN -0.058 nan 8.370 nan 0.000 0.460 8 K N 0.787 121.183 120.400 -0.005 0.000 2.097 8 K HA -0.049 4.266 4.320 -0.009 0.000 0.205 8 K C 1.921 178.511 176.600 -0.016 0.000 1.050 8 K CA 0.585 56.865 56.287 -0.011 0.000 0.938 8 K CB -0.417 32.076 32.500 -0.011 0.000 0.718 8 K HN -0.056 nan 8.250 nan 0.000 0.442 9 V N 1.445 121.352 119.914 -0.012 0.000 2.358 9 V HA -0.179 3.935 4.120 -0.009 0.000 0.246 9 V C 2.146 178.229 176.094 -0.018 0.000 1.047 9 V CA 1.797 64.087 62.300 -0.017 0.000 1.035 9 V CB -0.429 31.390 31.823 -0.008 0.000 0.658 9 V HN 0.338 nan 8.190 nan 0.000 0.452 10 E N 0.616 120.816 120.200 0.001 0.000 2.077 10 E HA -0.235 4.109 4.350 -0.009 0.000 0.193 10 E C 2.233 178.834 176.600 0.002 0.000 0.989 10 E CA 1.667 58.077 56.400 0.018 0.000 0.800 10 E CB -0.268 29.450 29.700 0.029 0.000 0.746 10 E HN 0.922 nan 8.360 nan 0.000 0.452 11 E N 0.706 120.900 120.200 -0.011 0.000 2.106 11 E HA -0.114 4.231 4.350 -0.009 0.000 0.192 11 E C 2.290 178.859 176.600 -0.051 0.000 0.984 11 E CA 0.670 57.058 56.400 -0.020 0.000 0.806 11 E CB -0.505 29.184 29.700 -0.018 0.000 0.750 11 E HN 0.175 nan 8.360 nan 0.000 0.458 12 L N 0.678 121.863 121.223 -0.064 0.000 2.141 12 L HA -0.105 4.229 4.340 -0.009 0.000 0.209 12 L C 2.560 179.317 176.870 -0.188 0.000 1.094 12 L CA 0.666 55.448 54.840 -0.096 0.000 0.763 12 L CB -0.282 41.732 42.059 -0.076 0.000 0.908 12 L HN 0.198 nan 8.230 nan 0.000 0.437 13 L N -1.193 119.893 121.223 -0.228 0.000 2.056 13 L HA -0.183 4.151 4.340 -0.009 0.000 0.207 13 L C 2.708 179.102 176.870 -0.794 0.000 1.078 13 L CA 1.054 55.567 54.840 -0.545 0.000 0.749 13 L CB -0.402 41.493 42.059 -0.274 0.000 0.901 13 L HN 0.171 nan 8.230 nan 0.000 0.433 14 S N -0.258 115.327 115.700 -0.193 0.000 2.368 14 S HA -0.183 4.282 4.470 -0.009 0.000 0.225 14 S C 1.911 176.512 174.600 0.002 0.000 1.030 14 S CA 1.272 59.511 58.200 0.064 0.000 0.999 14 S CB -0.106 63.149 63.200 0.091 0.000 0.844 14 S HN 0.356 nan 8.310 nan 0.000 0.459 15 K N 0.742 121.100 120.400 -0.070 0.000 2.057 15 K HA -0.098 4.217 4.320 -0.009 0.000 0.207 15 K C 2.594 179.183 176.600 -0.019 0.000 1.049 15 K CA 1.712 57.984 56.287 -0.026 0.000 0.931 15 K CB -0.619 31.854 32.500 -0.045 0.000 0.714 15 K HN 0.588 nan 8.250 nan 0.000 0.440 16 T N -1.130 113.327 114.554 -0.163 0.000 2.821 16 T HA -0.169 4.175 4.350 -0.009 0.000 0.267 16 T C 1.959 176.629 174.700 -0.049 0.000 1.046 16 T CA 0.995 63.005 62.100 -0.149 0.000 1.139 16 T CB -0.656 68.072 68.868 -0.234 0.000 0.871 16 T HN 0.275 nan 8.240 nan 0.000 0.454 17 Y N 0.595 120.925 120.300 0.051 0.000 2.181 17 Y HA -0.100 4.449 4.550 -0.002 0.000 0.288 17 Y C 2.926 178.860 175.900 0.057 0.000 1.146 17 Y CA 1.240 59.366 58.100 0.043 0.000 1.164 17 Y CB -0.523 37.963 38.460 0.043 0.000 0.982 17 Y HN 0.367 nan 8.280 nan 0.000 0.515 18 H N 0.389 119.540 119.070 0.134 0.000 2.321 18 H HA -0.149 4.403 4.556 -0.008 0.000 0.300 18 H C 1.991 177.348 175.328 0.047 0.000 1.087 18 H CA 1.865 57.958 56.048 0.076 0.000 1.319 18 H CB -0.363 29.428 29.762 0.048 0.000 1.379 18 H HN 0.198 nan 8.280 nan 0.000 0.501 19 L N 0.042 121.325 121.223 0.100 0.000 2.131 19 L HA -0.140 4.194 4.340 -0.009 0.000 0.210 19 L C 2.571 179.435 176.870 -0.009 0.000 1.092 19 L CA 1.593 56.452 54.840 0.030 0.000 0.759 19 L CB -0.416 41.672 42.059 0.049 0.000 0.903 19 L HN 0.466 nan 8.230 nan 0.000 0.435 20 E N 0.350 120.561 120.200 0.019 0.000 2.051 20 E HA -0.230 4.114 4.350 -0.009 0.000 0.192 20 E C 1.935 178.527 176.600 -0.014 0.000 0.991 20 E CA 1.261 57.673 56.400 0.020 0.000 0.799 20 E CB 0.148 29.888 29.700 0.067 0.000 0.748 20 E HN 0.441 nan 8.360 nan 0.000 0.449 21 N N 0.674 119.350 118.700 -0.040 0.000 2.166 21 N HA -0.150 4.584 4.740 -0.009 0.000 0.186 21 N C 1.600 177.047 175.510 -0.106 0.000 1.019 21 N CA 0.925 53.928 53.050 -0.077 0.000 0.856 21 N CB -0.162 38.260 38.487 -0.108 0.000 0.993 21 N HN 0.246 nan 8.380 nan 0.000 0.426 22 E N 0.625 120.734 120.200 -0.152 0.000 2.072 22 E HA -0.059 4.285 4.350 -0.009 0.000 0.191 22 E C 2.114 178.680 176.600 -0.056 0.000 0.985 22 E CA 0.514 56.843 56.400 -0.118 0.000 0.801 22 E CB -0.209 29.421 29.700 -0.118 0.000 0.750 22 E HN 0.120 nan 8.360 nan 0.000 0.452 23 V N 1.608 121.498 119.914 -0.039 0.000 2.427 23 V HA -0.226 3.888 4.120 -0.009 0.000 0.248 23 V C 2.438 178.521 176.094 -0.019 0.000 1.051 23 V CA 1.635 63.923 62.300 -0.020 0.000 1.048 23 V CB -0.769 31.048 31.823 -0.010 0.000 0.666 23 V HN 0.228 nan 8.190 nan 0.000 0.456 24 A N 0.269 123.076 122.820 -0.022 0.000 1.883 24 A HA -0.282 4.033 4.320 -0.009 0.000 0.217 24 A C 2.408 179.981 177.584 -0.019 0.000 1.186 24 A CA 2.194 54.221 52.037 -0.017 0.000 0.624 24 A CB -0.621 18.369 19.000 -0.018 0.000 0.822 24 A HN 0.491 nan 8.150 nan 0.000 0.444 25 R N -0.340 120.143 120.500 -0.027 0.000 2.091 25 R HA -0.123 4.211 4.340 -0.009 0.000 0.238 25 R C 2.018 178.308 176.300 -0.017 0.000 1.136 25 R CA 1.759 57.845 56.100 -0.024 0.000 0.959 25 R CB -0.442 29.838 30.300 -0.033 0.000 0.856 25 R HN 0.531 nan 8.270 nan 0.000 0.437 26 L N 0.689 121.902 121.223 -0.017 0.000 2.017 26 L HA -0.175 4.159 4.340 -0.009 0.000 0.208 26 L C 2.569 179.434 176.870 -0.008 0.000 1.073 26 L CA 1.646 56.479 54.840 -0.011 0.000 0.745 26 L CB -0.411 41.642 42.059 -0.010 0.000 0.894 26 L HN 0.190 nan 8.230 nan 0.000 0.432 27 K N 0.108 120.503 120.400 -0.008 0.000 2.113 27 K HA -0.251 4.063 4.320 -0.009 0.000 0.208 27 K C 2.165 178.762 176.600 -0.005 0.000 1.047 27 K CA 1.443 57.726 56.287 -0.006 0.000 0.928 27 K CB -0.136 32.361 32.500 -0.005 0.000 0.716 27 K HN 0.178 nan 8.250 nan 0.000 0.446 28 K N 0.486 120.882 120.400 -0.007 0.000 2.057 28 K HA -0.119 4.195 4.320 -0.009 0.000 0.207 28 K C 1.852 178.449 176.600 -0.005 0.000 1.049 28 K CA 0.936 57.219 56.287 -0.006 0.000 0.931 28 K CB 0.081 32.576 32.500 -0.008 0.000 0.714 28 K HN -0.060 nan 8.250 nan 0.000 0.440 29 L N -0.254 120.965 121.223 -0.005 0.000 2.109 29 L HA -0.106 4.228 4.340 -0.009 0.000 0.207 29 L C 2.012 178.880 176.870 -0.003 0.000 1.086 29 L CA 1.142 55.980 54.840 -0.004 0.000 0.760 29 L CB -0.569 41.488 42.059 -0.004 0.000 0.910 29 L HN -0.026 nan 8.230 nan 0.000 0.437 30 V N -0.954 118.958 119.914 -0.003 0.000 2.251 30 V HA 0.416 4.530 4.120 -0.009 0.000 0.237 30 V C 1.124 177.217 176.094 -0.002 0.000 1.040 30 V CA 1.058 63.357 62.300 -0.002 0.000 1.005 30 V CB -1.034 30.788 31.823 -0.002 0.000 0.645 30 V HN 0.530 nan 8.190 nan 0.000 0.458 31 G N 0.017 108.815 108.800 -0.002 0.000 2.515 31 G HA2 0.037 3.991 3.960 -0.009 0.000 0.686 31 G HA3 0.037 3.991 3.960 -0.009 0.000 0.686 31 G C -0.193 174.706 174.900 -0.001 0.000 1.274 31 G CA -0.235 44.864 45.100 -0.002 0.000 0.874 31 G HN 0.990 nan 8.290 nan 0.000 0.631 32 E N 0.000 120.199 120.200 -0.001 0.000 0.000 32 E HA 0.000 4.344 4.350 -0.009 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 32 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000