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 3i1n_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL cRNCKIVKRD GVIRVIcSAE PKHKQRQG 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.173 121.585 120.400 0.020 0.000 2.326 2 K HA 0.410 4.730 4.320 0.000 0.000 0.275 2 K C 0.845 177.454 176.600 0.015 0.000 1.018 2 K CA -0.438 55.860 56.287 0.018 0.000 0.962 2 K CB 1.459 33.974 32.500 0.024 0.000 0.953 2 K HN 0.622 nan 8.250 nan 0.000 0.475 3 V N -0.291 119.630 119.914 0.011 0.000 2.690 3 V HA -0.013 4.107 4.120 0.000 0.000 0.240 3 V C 0.689 176.787 176.094 0.008 0.000 1.078 3 V CA -0.055 62.251 62.300 0.009 0.000 1.102 3 V CB -0.890 30.937 31.823 0.007 0.000 0.800 3 V HN 1.026 nan 8.190 nan 0.000 0.479 4 R N 1.102 121.606 120.500 0.007 0.000 2.323 4 R HA -0.269 4.071 4.340 0.000 0.000 0.424 4 R C 0.972 177.274 176.300 0.004 0.000 0.963 4 R CA 1.026 57.130 56.100 0.006 0.000 1.161 4 R CB -1.319 28.985 30.300 0.007 0.000 0.735 4 R HN 0.668 nan 8.270 nan 0.000 0.442 5 A N 0.996 123.817 122.820 0.003 0.000 1.943 5 A HA 0.054 4.374 4.320 0.000 0.000 0.213 5 A C 0.961 178.546 177.584 0.001 0.000 1.181 5 A CA 1.012 53.050 52.037 0.002 0.000 0.653 5 A CB -0.067 18.933 19.000 0.001 0.000 0.833 5 A HN 0.960 nan 8.150 nan 0.000 0.451 6 S N -0.217 115.483 115.700 0.000 0.000 2.442 6 S HA 0.477 4.947 4.470 0.000 0.000 0.297 6 S C 0.701 175.299 174.600 -0.002 0.000 1.131 6 S CA -0.097 58.102 58.200 -0.002 0.000 1.092 6 S CB 1.586 64.785 63.200 -0.003 0.000 0.998 6 S HN 0.894 nan 8.310 nan 0.000 0.478 7 V N 0.585 120.496 119.914 -0.004 0.000 2.721 7 V HA 0.498 4.618 4.120 0.000 0.000 0.236 7 V C 0.201 176.287 176.094 -0.013 0.000 1.116 7 V CA -0.053 62.244 62.300 -0.004 0.000 1.148 7 V CB -1.850 29.972 31.823 -0.001 0.000 0.886 7 V HN 1.010 nan 8.190 nan 0.000 0.490 8 K N 0.487 120.877 120.400 -0.017 0.000 5.226 8 K HA -0.135 4.185 4.320 0.000 0.000 0.572 8 K C -0.839 175.733 176.600 -0.047 0.000 2.579 8 K CA 0.812 57.081 56.287 -0.030 0.000 2.030 8 K CB -0.395 32.087 32.500 -0.032 0.000 2.527 8 K HN 0.661 nan 8.250 nan 0.000 0.150 9 K N 1.793 122.157 120.400 -0.060 0.000 2.090 9 K HA 0.497 4.817 4.320 0.000 0.000 0.250 9 K C 0.796 177.305 176.600 -0.152 0.000 1.004 9 K CA -0.559 55.672 56.287 -0.093 0.000 0.919 9 K CB 0.434 32.891 32.500 -0.070 0.000 1.045 9 K HN 0.491 nan 8.250 nan 0.000 0.471 10 L N -1.214 119.843 121.223 -0.276 0.000 2.746 10 L HA 0.250 4.590 4.340 0.000 0.000 0.230 10 L C 0.550 177.219 176.870 -0.336 0.000 1.034 10 L CA -0.274 54.333 54.840 -0.389 0.000 0.922 10 L CB 0.276 41.879 42.059 -0.760 0.000 1.496 10 L HN 0.762 nan 8.230 nan 0.000 0.498 11 c N -0.005 118.394 118.600 -0.335 0.000 2.423 11 c HA 0.451 5.021 4.570 0.000 0.000 0.378 11 c C 1.914 175.974 174.090 -0.050 0.000 1.244 11 c CA -0.645 55.626 56.329 -0.097 0.000 1.978 11 c CB 1.594 44.145 42.510 0.069 0.000 2.252 11 c HN 0.587 nan 8.230 nan 0.000 0.526 12 R N 1.088 121.582 120.500 -0.011 0.000 2.328 12 R HA 0.021 4.361 4.340 0.000 0.000 0.207 12 R C 0.917 177.218 176.300 0.001 0.000 1.056 12 R CA 1.756 57.852 56.100 -0.007 0.000 1.016 12 R CB -0.720 29.581 30.300 0.001 0.000 0.872 12 R HN 0.805 nan 8.270 nan 0.000 0.471 13 N N 0.023 118.731 118.700 0.014 0.000 2.322 13 N HA 0.053 4.793 4.740 0.000 0.000 0.181 13 N C -0.061 175.461 175.510 0.021 0.000 1.088 13 N CA -0.015 53.048 53.050 0.022 0.000 0.885 13 N CB 0.228 38.738 38.487 0.039 0.000 1.013 13 N HN 0.062 nan 8.380 nan 0.000 0.472 14 C N 1.702 121.007 119.300 0.009 0.000 2.692 14 C HA 0.022 4.482 4.460 0.000 0.000 0.409 14 C C 1.763 176.751 174.990 -0.004 0.000 1.284 14 C CA 0.366 59.383 59.018 -0.001 0.000 1.909 14 C CB 0.378 28.087 27.740 -0.052 0.000 2.713 14 C HN 0.414 nan 8.230 nan 0.000 0.649 15 K N 0.603 121.003 120.400 0.001 0.000 2.529 15 K HA 0.262 4.582 4.320 0.000 0.000 0.215 15 K C -0.185 176.414 176.600 -0.002 0.000 1.286 15 K CA -0.015 56.272 56.287 0.000 0.000 0.997 15 K CB 0.258 32.761 32.500 0.005 0.000 1.063 15 K HN 0.682 nan 8.250 nan 0.000 0.590 16 I N 2.236 122.805 120.570 -0.002 0.000 7.699 16 I HA -0.253 3.917 4.170 0.000 0.000 0.126 16 I C -0.871 175.246 176.117 -0.000 0.000 1.644 16 I CA 0.692 61.990 61.300 -0.003 0.000 2.307 16 I CB -1.092 36.904 38.000 -0.006 0.000 3.328 16 I HN -0.190 nan 8.210 nan 0.000 0.244 17 V N 6.722 126.636 119.914 0.001 0.000 2.851 17 V HA 0.357 4.477 4.120 0.000 0.000 0.307 17 V C 0.121 176.216 176.094 0.002 0.000 1.129 17 V CA -0.952 61.349 62.300 0.002 0.000 0.932 17 V CB 2.408 34.233 31.823 0.004 0.000 1.024 17 V HN 0.672 nan 8.190 nan 0.000 0.426 18 K N 4.129 124.530 120.400 0.001 0.000 2.264 18 K HA 0.612 4.932 4.320 0.000 0.000 0.277 18 K C -0.471 176.130 176.600 0.002 0.000 1.067 18 K CA -0.518 55.770 56.287 0.001 0.000 0.900 18 K CB 0.738 33.238 32.500 0.001 0.000 1.124 18 K HN 0.631 nan 8.250 nan 0.000 0.469 19 R N 3.573 124.075 120.500 0.002 0.000 2.637 19 R HA 0.189 4.529 4.340 0.000 0.000 0.291 19 R C -0.435 175.866 176.300 0.002 0.000 0.963 19 R CA -0.555 55.546 56.100 0.002 0.000 0.901 19 R CB 1.282 31.584 30.300 0.003 0.000 1.160 19 R HN 0.833 nan 8.270 nan 0.000 0.457 20 D N 0.918 121.319 120.400 0.002 0.000 3.574 20 D HA -0.257 4.383 4.640 0.000 0.000 0.153 20 D C 0.864 177.165 176.300 0.001 0.000 0.965 20 D CA 2.279 56.280 54.000 0.002 0.000 1.047 20 D CB -0.844 39.957 40.800 0.002 0.000 0.492 20 D HN 0.778 nan 8.370 nan 0.000 0.492 21 G N -0.790 108.010 108.800 0.001 0.000 3.605 21 G HA2 0.467 4.427 3.960 0.000 0.000 0.277 21 G HA3 0.467 4.427 3.960 0.000 0.000 0.277 21 G C -0.537 174.364 174.900 0.001 0.000 1.093 21 G CA 0.113 45.214 45.100 0.001 0.000 0.821 21 G HN 0.291 nan 8.290 nan 0.000 0.532 22 V N 1.205 121.120 119.914 0.002 0.000 2.588 22 V HA 0.404 4.524 4.120 0.000 0.000 0.304 22 V C -0.167 175.929 176.094 0.002 0.000 1.042 22 V CA -0.965 61.336 62.300 0.002 0.000 0.877 22 V CB 2.186 34.010 31.823 0.003 0.000 0.996 22 V HN 0.146 nan 8.190 nan 0.000 0.425 23 I N 4.927 125.498 120.570 0.002 0.000 2.496 23 I HA 0.373 4.543 4.170 0.000 0.000 0.285 23 I C 0.512 176.631 176.117 0.003 0.000 1.080 23 I CA 0.338 61.639 61.300 0.002 0.000 1.404 23 I CB 0.525 38.526 38.000 0.000 0.000 1.403 23 I HN 0.587 nan 8.210 nan 0.000 0.539 24 R N 4.040 124.543 120.500 0.004 0.000 2.867 24 R HA 0.788 5.128 4.340 0.000 0.000 0.268 24 R C -1.610 174.694 176.300 0.007 0.000 1.014 24 R CA -0.903 55.201 56.100 0.007 0.000 0.946 24 R CB 2.434 32.738 30.300 0.008 0.000 1.208 24 R HN 0.258 nan 8.270 nan 0.000 0.477 25 V N 2.849 122.771 119.914 0.012 0.000 2.588 25 V HA 0.502 4.622 4.120 0.000 0.000 0.304 25 V C -0.814 175.295 176.094 0.025 0.000 1.042 25 V CA -0.752 61.556 62.300 0.014 0.000 0.877 25 V CB 1.949 33.779 31.823 0.013 0.000 0.996 25 V HN 0.493 nan 8.190 nan 0.000 0.425 26 I N 3.423 124.007 120.570 0.024 0.000 2.447 26 I HA 0.380 4.550 4.170 0.000 0.000 0.287 26 I C -0.227 175.916 176.117 0.043 0.000 1.023 26 I CA -0.350 60.969 61.300 0.032 0.000 1.083 26 I CB 1.465 39.478 38.000 0.021 0.000 1.245 26 I HN 0.604 nan 8.210 nan 0.000 0.434 27 c N 4.584 123.225 118.600 0.068 0.000 2.319 27 c HA 0.414 4.984 4.570 0.000 0.000 0.335 27 c C 1.712 175.835 174.090 0.056 0.000 1.274 27 c CA -0.197 56.185 56.329 0.089 0.000 1.806 27 c CB 0.919 43.547 42.510 0.197 0.000 2.329 27 c HN 0.942 nan 8.230 nan 0.000 0.524 28 S N 2.924 118.651 115.700 0.045 0.000 2.558 28 S HA 0.103 4.573 4.470 0.000 0.000 0.217 28 S C 1.144 175.760 174.600 0.026 0.000 0.975 28 S CA 0.628 58.845 58.200 0.028 0.000 0.912 28 S CB 0.119 63.331 63.200 0.021 0.000 0.776 28 S HN 0.933 nan 8.310 nan 0.000 0.526 29 A N 0.911 123.757 122.820 0.043 0.000 1.984 29 A HA 0.456 4.776 4.320 0.000 0.000 0.203 29 A C 0.784 178.369 177.584 0.003 0.000 1.292 29 A CA 0.282 52.339 52.037 0.033 0.000 0.782 29 A CB 0.156 19.189 19.000 0.055 0.000 0.924 29 A HN 0.379 nan 8.150 nan 0.000 0.475 30 E N -0.295 119.903 120.200 -0.004 0.000 2.267 30 E HA 0.455 4.805 4.350 0.000 0.000 0.248 30 E C -2.453 174.044 176.600 -0.171 0.000 0.899 30 E CA -2.543 53.758 56.400 -0.165 0.000 0.764 30 E CB 1.576 31.003 29.700 -0.455 0.000 1.227 30 E HN 0.004 nan 8.360 nan 0.000 0.421 31 P HA -0.162 nan 4.420 nan 0.000 0.218 31 P C 0.459 177.713 177.300 -0.077 0.000 1.146 31 P CA 1.180 64.243 63.100 -0.063 0.000 0.813 31 P CB 0.297 31.967 31.700 -0.049 0.000 0.778 32 K N -1.508 118.798 120.400 -0.158 0.000 2.362 32 K HA -0.130 4.190 4.320 0.000 0.000 0.200 32 K C 1.562 178.139 176.600 -0.038 0.000 1.046 32 K CA 0.962 57.177 56.287 -0.120 0.000 0.952 32 K CB -0.546 31.861 32.500 -0.156 0.000 0.753 32 K HN 0.483 nan 8.250 nan 0.000 0.466 33 H N 0.311 119.381 119.070 -0.000 0.000 2.551 33 H HA 0.048 4.604 4.556 -0.000 0.000 0.266 33 H C 0.397 175.725 175.328 -0.000 0.000 0.977 33 H CA -0.179 55.869 56.048 -0.000 0.000 1.163 33 H CB 0.325 30.087 29.762 -0.000 0.000 1.381 33 H HN -0.022 nan 8.280 nan 0.000 0.581 34 K N 2.030 122.492 120.400 0.103 0.000 2.412 34 K HA 0.016 4.336 4.320 0.000 0.000 0.281 34 K C -0.610 176.019 176.600 0.048 0.000 1.027 34 K CA 0.288 56.612 56.287 0.061 0.000 0.989 34 K CB 0.461 32.981 32.500 0.034 0.000 0.935 34 K HN 0.280 nan 8.250 nan 0.000 0.475 35 Q N 2.842 122.663 119.800 0.036 0.000 2.421 35 Q HA 0.413 4.753 4.340 0.000 0.000 0.280 35 Q C -0.884 175.126 176.000 0.016 0.000 1.085 35 Q CA -1.052 54.766 55.803 0.025 0.000 0.807 35 Q CB 2.722 31.474 28.738 0.023 0.000 1.405 35 Q HN 0.516 nan 8.270 nan 0.000 0.419 36 R N 0.324 120.832 120.500 0.013 0.000 3.084 36 R HA 0.254 4.594 4.340 0.000 0.000 0.234 36 R C -0.812 175.492 176.300 0.007 0.000 1.433 36 R CA -0.449 55.657 56.100 0.009 0.000 1.053 36 R CB 1.217 31.522 30.300 0.008 0.000 1.449 36 R HN 0.812 nan 8.270 nan 0.000 0.505 37 Q N -0.111 119.692 119.800 0.005 0.000 2.423 37 Q HA -0.158 4.182 4.340 0.000 0.000 0.332 37 Q C -0.678 175.324 176.000 0.003 0.000 1.355 37 Q CA 0.634 56.439 55.803 0.004 0.000 0.947 37 Q CB -1.405 27.335 28.738 0.004 0.000 1.189 37 Q HN 0.778 nan 8.270 nan 0.000 0.418 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000