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 3ljm_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.672 176.600 0.120 0.000 1.382 1 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1 E CB 0.000 29.762 29.700 0.103 0.000 0.812 2 W N 2.425 123.725 121.300 0.000 0.000 2.381 2 W HA -0.114 4.547 4.660 0.001 0.000 0.301 2 W C 0.977 177.496 176.519 0.000 0.000 1.205 2 W CA 2.211 59.556 57.345 0.000 0.000 1.285 2 W CB 0.257 29.717 29.460 0.000 0.000 1.133 2 W HN 0.071 nan 8.180 nan 0.000 0.521 3 E N 0.653 120.914 120.200 0.103 0.000 2.110 3 E HA -0.138 4.203 4.350 -0.014 0.000 0.193 3 E C 2.352 178.906 176.600 -0.077 0.000 0.988 3 E CA 1.873 58.283 56.400 0.017 0.000 0.804 3 E CB -0.881 28.861 29.700 0.070 0.000 0.745 3 E HN 0.201 nan 8.360 nan 0.000 0.458 4 A N 0.544 123.328 122.820 -0.059 0.000 1.930 4 A HA -0.119 4.192 4.320 -0.014 0.000 0.217 4 A C 2.122 179.623 177.584 -0.138 0.000 1.175 4 A CA 1.086 53.080 52.037 -0.073 0.000 0.627 4 A CB -0.521 18.455 19.000 -0.040 0.000 0.815 4 A HN 0.260 nan 8.150 nan 0.000 0.443 5 L N 0.095 121.185 121.223 -0.221 0.000 2.109 5 L HA -0.085 4.246 4.340 -0.014 0.000 0.207 5 L C 2.158 178.813 176.870 -0.357 0.000 1.086 5 L CA 2.135 56.795 54.840 -0.301 0.000 0.760 5 L CB -0.582 41.230 42.059 -0.411 0.000 0.910 5 L HN 0.500 nan 8.230 nan 0.000 0.437 6 E N -0.530 119.401 120.200 -0.447 0.000 2.110 6 E HA -0.280 4.061 4.350 -0.014 0.000 0.193 6 E C 2.078 178.572 176.600 -0.176 0.000 0.988 6 E CA 1.261 57.461 56.400 -0.334 0.000 0.804 6 E CB -0.146 29.382 29.700 -0.287 0.000 0.745 6 E HN 0.454 nan 8.360 nan 0.000 0.458 7 K N 1.689 122.008 120.400 -0.135 0.000 2.057 7 K HA -0.216 4.096 4.320 -0.014 0.000 0.207 7 K C 2.191 178.742 176.600 -0.081 0.000 1.049 7 K CA 1.426 57.663 56.287 -0.083 0.000 0.931 7 K CB -0.000 32.463 32.500 -0.062 0.000 0.714 7 K HN -0.108 nan 8.250 nan 0.000 0.440 8 K N 0.535 120.878 120.400 -0.096 0.000 2.057 8 K HA -0.196 4.116 4.320 -0.014 0.000 0.207 8 K C 2.303 178.854 176.600 -0.081 0.000 1.049 8 K CA 1.668 57.907 56.287 -0.081 0.000 0.931 8 K CB -0.368 32.080 32.500 -0.086 0.000 0.714 8 K HN 0.357 nan 8.250 nan 0.000 0.440 9 C N 0.573 119.809 119.300 -0.107 0.000 2.429 9 C HA 0.049 4.501 4.460 -0.014 0.000 0.277 9 C C 2.786 177.736 174.990 -0.066 0.000 1.262 9 C CA 1.120 60.083 59.018 -0.091 0.000 1.733 9 C CB -1.041 26.626 27.740 -0.121 0.000 2.010 9 C HN 0.587 nan 8.230 nan 0.000 0.483 10 A N 0.498 123.280 122.820 -0.064 0.000 1.933 10 A HA 0.130 4.442 4.320 -0.014 0.000 0.218 10 A C 2.505 180.068 177.584 -0.036 0.000 1.175 10 A CA 2.200 54.211 52.037 -0.044 0.000 0.628 10 A CB -1.117 17.859 19.000 -0.040 0.000 0.814 10 A HN 0.911 nan 8.150 nan 0.000 0.444 11 A N -0.340 122.456 122.820 -0.039 0.000 1.930 11 A HA 0.031 4.343 4.320 -0.014 0.000 0.217 11 A C 2.134 179.701 177.584 -0.028 0.000 1.175 11 A CA 1.355 53.374 52.037 -0.031 0.000 0.627 11 A CB -0.527 18.454 19.000 -0.032 0.000 0.815 11 A HN 0.465 nan 8.150 nan 0.000 0.443 12 L N -0.924 120.279 121.223 -0.033 0.000 2.093 12 L HA -0.171 4.160 4.340 -0.014 0.000 0.208 12 L C 2.598 179.454 176.870 -0.023 0.000 1.085 12 L CA 1.688 56.511 54.840 -0.028 0.000 0.755 12 L CB -0.448 41.591 42.059 -0.033 0.000 0.904 12 L HN 0.574 nan 8.230 nan 0.000 0.435 13 E N -0.062 120.123 120.200 -0.025 0.000 2.077 13 E HA -0.194 4.148 4.350 -0.014 0.000 0.193 13 E C 2.244 178.835 176.600 -0.015 0.000 0.989 13 E CA 1.455 57.844 56.400 -0.019 0.000 0.800 13 E CB 0.147 29.835 29.700 -0.019 0.000 0.746 13 E HN 0.324 nan 8.360 nan 0.000 0.452 14 S N 0.372 116.062 115.700 -0.016 0.000 2.368 14 S HA -0.114 4.347 4.470 -0.014 0.000 0.224 14 S C 1.759 176.352 174.600 -0.011 0.000 1.029 14 S CA 1.124 59.316 58.200 -0.013 0.000 0.988 14 S CB -0.093 63.099 63.200 -0.014 0.000 0.838 14 S HN 0.229 nan 8.310 nan 0.000 0.462 15 K N 0.844 121.236 120.400 -0.013 0.000 2.148 15 K HA 0.050 4.362 4.320 -0.014 0.000 0.204 15 K C 2.107 178.702 176.600 -0.009 0.000 1.050 15 K CA 0.707 56.987 56.287 -0.011 0.000 0.942 15 K CB -0.285 32.207 32.500 -0.012 0.000 0.724 15 K HN 0.282 nan 8.250 nan 0.000 0.446 16 L N 1.088 122.305 121.223 -0.009 0.000 2.141 16 L HA -0.222 4.110 4.340 -0.014 0.000 0.209 16 L C 2.510 179.378 176.870 -0.005 0.000 1.094 16 L CA 1.289 56.124 54.840 -0.007 0.000 0.763 16 L CB -0.036 42.018 42.059 -0.008 0.000 0.908 16 L HN 0.112 nan 8.230 nan 0.000 0.437 17 Q N -0.033 119.764 119.800 -0.006 0.000 2.123 17 Q HA -0.114 4.218 4.340 -0.014 0.000 0.199 17 Q C 2.100 178.098 176.000 -0.004 0.000 0.966 17 Q CA 1.821 57.621 55.803 -0.004 0.000 0.845 17 Q CB -0.227 28.508 28.738 -0.005 0.000 0.907 17 Q HN 0.571 nan 8.270 nan 0.000 0.439 18 A N 0.265 123.082 122.820 -0.005 0.000 1.908 18 A HA -0.147 4.165 4.320 -0.014 0.000 0.218 18 A C 2.066 179.649 177.584 -0.002 0.000 1.181 18 A CA 1.512 53.547 52.037 -0.004 0.000 0.627 18 A CB -0.799 18.198 19.000 -0.005 0.000 0.818 18 A HN 0.454 nan 8.150 nan 0.000 0.445 19 L N -0.956 120.266 121.223 -0.001 0.000 2.093 19 L HA -0.172 4.160 4.340 -0.014 0.000 0.208 19 L C 2.546 179.419 176.870 0.005 0.000 1.085 19 L CA 1.431 56.272 54.840 0.001 0.000 0.755 19 L CB -0.599 41.460 42.059 -0.000 0.000 0.904 19 L HN 0.475 nan 8.230 nan 0.000 0.435 20 E N 0.385 120.588 120.200 0.004 0.000 2.077 20 E HA -0.211 4.131 4.350 -0.014 0.000 0.193 20 E C 2.116 178.724 176.600 0.012 0.000 0.989 20 E CA 1.101 57.506 56.400 0.009 0.000 0.800 20 E CB 0.064 29.768 29.700 0.007 0.000 0.746 20 E HN 0.436 nan 8.360 nan 0.000 0.452 21 K N 0.774 121.178 120.400 0.006 0.000 2.217 21 K HA -0.086 4.226 4.320 -0.014 0.000 0.202 21 K C 2.060 178.665 176.600 0.008 0.000 1.051 21 K CA 0.609 56.898 56.287 0.004 0.000 0.952 21 K CB 0.032 32.528 32.500 -0.006 0.000 0.736 21 K HN -0.060 nan 8.250 nan 0.000 0.453 22 K N 1.177 121.582 120.400 0.008 0.000 2.032 22 K HA -0.176 4.136 4.320 -0.014 0.000 0.209 22 K C 2.084 178.697 176.600 0.022 0.000 1.048 22 K CA 1.135 57.429 56.287 0.011 0.000 0.927 22 K CB -0.082 32.422 32.500 0.007 0.000 0.712 22 K HN 0.002 nan 8.250 nan 0.000 0.441 23 L N 1.927 123.163 121.223 0.023 0.000 2.093 23 L HA -0.129 4.203 4.340 -0.014 0.000 0.208 23 L C 2.197 179.100 176.870 0.055 0.000 1.085 23 L CA 1.896 56.754 54.840 0.030 0.000 0.755 23 L CB -0.630 41.443 42.059 0.022 0.000 0.904 23 L HN 0.334 nan 8.230 nan 0.000 0.435 24 E N -0.515 119.725 120.200 0.066 0.000 2.106 24 E HA -0.207 4.134 4.350 -0.014 0.000 0.192 24 E C 2.022 178.734 176.600 0.185 0.000 0.984 24 E CA 1.013 57.493 56.400 0.132 0.000 0.806 24 E CB -0.093 29.663 29.700 0.093 0.000 0.750 24 E HN 0.572 nan 8.360 nan 0.000 0.458 25 A N 1.285 124.153 122.820 0.081 0.000 1.908 25 A HA -0.173 4.138 4.320 -0.014 0.000 0.218 25 A C 2.141 179.784 177.584 0.099 0.000 1.181 25 A CA 1.340 53.417 52.037 0.067 0.000 0.627 25 A CB -0.623 18.392 19.000 0.024 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 L N 0.057 121.323 121.223 0.072 0.000 2.156 26 L HA -0.053 4.279 4.340 -0.014 0.000 0.208 26 L C 2.040 178.939 176.870 0.048 0.000 1.095 26 L CA 1.989 56.859 54.840 0.050 0.000 0.770 26 L CB -0.659 41.418 42.059 0.029 0.000 0.914 26 L HN 0.506 nan 8.230 nan 0.000 0.439 27 E N -1.297 118.938 120.200 0.058 0.000 2.204 27 E HA -0.211 4.131 4.350 -0.014 0.000 0.195 27 E C 0.735 177.270 176.600 -0.108 0.000 0.990 27 E CA 1.187 57.570 56.400 -0.029 0.000 0.821 27 E CB -0.060 29.612 29.700 -0.046 0.000 0.750 27 E HN 0.643 nan 8.360 nan 0.000 0.477 28 H N -1.003 118.067 119.070 -0.001 0.000 2.487 28 H HA 0.366 4.913 4.556 -0.014 0.000 0.290 28 H C 0.205 175.533 175.328 -0.001 0.000 1.081 28 H CA 0.305 56.352 56.048 -0.001 0.000 1.116 28 H CB 1.056 30.817 29.762 -0.001 0.000 1.560 28 H HN 0.198 nan 8.280 nan 0.000 0.548 29 G N 0.000 108.848 108.800 0.080 0.000 0.000 29 G HA2 0.000 3.952 3.960 -0.014 0.000 0.000 29 G HA3 0.000 3.952 3.960 -0.014 0.000 0.000 29 G CA 0.000 45.129 45.100 0.048 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000