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 1e9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPEVDNPHCP NPWLNEDLVK SLRENLLQHE KSKTARKS 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 V HA 0.000 4.123 4.120 0.005 0.000 0.244 1 V C 0.000 176.098 176.094 0.006 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 P HA 0.386 4.808 4.420 0.004 0.000 0.294 2 P C -1.158 176.146 177.300 0.007 0.000 1.389 2 P CA -0.458 62.645 63.100 0.005 0.000 0.875 2 P CB 0.118 31.820 31.700 0.003 0.000 1.018 3 E N 3.456 123.661 120.200 0.009 0.000 3.460 3 E HA 0.039 4.396 4.350 0.011 0.000 0.136 3 E C -0.125 176.485 176.600 0.016 0.000 0.957 3 E CA -0.137 56.270 56.400 0.012 0.000 1.564 3 E CB -0.744 28.965 29.700 0.014 0.000 1.067 3 E HN 0.255 8.620 8.360 0.008 0.000 0.356 4 V N 2.351 122.273 119.914 0.014 0.000 2.216 4 V HA -0.283 3.850 4.120 0.022 0.000 0.242 4 V C 0.486 176.598 176.094 0.029 0.000 1.042 4 V CA 1.738 64.050 62.300 0.020 0.000 0.991 4 V CB -0.170 31.662 31.823 0.015 0.000 0.633 4 V HN 0.015 8.210 8.190 0.009 0.000 0.449 5 D N -6.141 114.273 120.400 0.023 0.000 3.629 5 D HA 0.012 4.676 4.640 0.040 0.000 0.306 5 D C -2.177 174.122 176.300 -0.002 0.000 1.431 5 D CA -0.039 53.979 54.000 0.030 0.000 0.748 5 D CB -0.219 40.615 40.800 0.057 0.000 1.315 5 D HN -0.108 8.270 8.370 0.012 0.000 0.667 6 N N -0.055 118.636 118.700 -0.015 0.000 2.732 6 N HA 0.102 4.806 4.740 -0.060 0.000 0.247 6 N C -1.436 174.054 175.510 -0.033 0.000 1.305 6 N CA -1.349 51.677 53.050 -0.041 0.000 0.762 6 N CB 1.217 39.678 38.487 -0.044 0.000 1.361 6 N HN -0.539 7.839 8.380 -0.005 0.000 0.545 7 P HA 0.214 4.650 4.420 0.026 0.000 0.215 7 P C -0.599 176.752 177.300 0.085 0.000 1.157 7 P CA 1.097 64.210 63.100 0.022 0.000 0.869 7 P CB 0.626 32.334 31.700 0.013 0.000 0.781 8 H N -5.604 113.424 119.070 -0.071 0.000 1.910 8 H HA 0.122 4.644 4.556 -0.057 0.000 0.125 8 H C -1.245 174.026 175.328 -0.095 0.000 0.921 8 H CA 0.165 56.172 56.048 -0.068 0.000 0.489 8 H CB 1.113 30.841 29.762 -0.057 0.000 0.398 8 H HN -0.050 8.236 8.280 0.011 0.000 0.281 9 C N 1.952 121.248 119.300 -0.007 0.000 3.471 9 C HA 0.364 4.751 4.460 -0.122 0.000 0.191 9 C C -1.247 173.580 174.990 -0.272 0.000 1.480 9 C CA -4.410 54.533 59.018 -0.124 0.000 1.281 9 C CB 0.521 28.202 27.740 -0.098 0.000 1.898 9 C HN -0.109 8.123 8.230 0.004 0.000 0.533 10 P HA -0.055 4.165 4.420 -0.334 0.000 0.203 10 P C -1.175 175.726 177.300 -0.664 0.000 1.202 10 P CA 1.489 64.387 63.100 -0.337 0.000 0.917 10 P CB 0.525 32.136 31.700 -0.149 0.000 0.750 11 N N -4.016 114.460 118.700 -0.374 0.000 2.976 11 N HA 0.274 4.486 4.740 -0.947 -0.041 0.255 11 N C -2.030 173.395 175.510 -0.141 0.000 1.312 11 N CA -2.425 50.432 53.050 -0.323 0.000 0.897 11 N CB 0.323 38.934 38.487 0.207 0.000 1.184 11 N HN 0.070 8.328 8.380 -0.204 0.000 0.497 12 P HA 0.200 4.563 4.420 -0.094 0.000 0.259 12 P C 0.863 178.118 177.300 -0.075 0.000 1.233 12 P CA 0.251 63.241 63.100 -0.184 0.000 0.827 12 P CB 0.340 31.883 31.700 -0.261 0.000 1.154 13 W N -1.715 119.589 121.300 0.007 0.000 2.313 13 W HA -0.263 4.401 4.660 0.006 0.000 0.293 13 W C 0.557 177.079 176.519 0.004 0.000 1.216 13 W CA 2.941 60.289 57.345 0.006 0.000 1.223 13 W CB -0.731 28.732 29.460 0.005 0.000 1.138 13 W HN -0.212 7.605 8.180 -0.533 0.043 0.535 14 L N -10.066 111.311 121.223 0.256 0.000 3.076 14 L HA 0.312 4.732 4.340 0.133 0.000 0.271 14 L C 0.945 177.865 176.870 0.083 0.000 1.152 14 L CA 0.172 55.100 54.840 0.148 0.000 0.996 14 L CB 0.615 42.763 42.059 0.147 0.000 1.453 14 L HN -0.958 7.414 8.230 0.259 0.014 0.571 15 N N 1.013 119.752 118.700 0.064 0.000 2.061 15 N HA -0.468 4.288 4.740 0.026 0.000 0.193 15 N C 1.464 176.984 175.510 0.017 0.000 1.030 15 N CA 4.191 57.256 53.050 0.025 0.000 0.856 15 N CB -0.032 38.451 38.487 -0.006 0.000 1.023 15 N HN -0.350 8.076 8.380 0.077 0.000 0.424 16 E N -1.961 118.247 120.200 0.015 0.000 2.153 16 E HA -0.314 4.035 4.350 -0.001 0.000 0.194 16 E C 1.730 178.344 176.600 0.023 0.000 0.988 16 E CA 2.831 59.237 56.400 0.010 0.000 0.811 16 E CB -0.648 29.053 29.700 0.002 0.000 0.746 16 E HN -0.532 7.832 8.360 0.014 0.004 0.466 17 D N -1.670 118.753 120.400 0.039 0.000 2.265 17 D HA -0.184 4.478 4.640 0.037 0.000 0.208 17 D C 0.381 176.697 176.300 0.027 0.000 0.977 17 D CA 2.258 56.281 54.000 0.038 0.000 0.871 17 D CB 0.340 41.170 40.800 0.049 0.000 0.925 17 D HN -0.720 7.568 8.370 0.051 0.112 0.485 18 L N -5.062 116.175 121.223 0.023 0.000 3.766 18 L HA 0.269 4.619 4.340 0.017 0.000 0.370 18 L C -1.081 175.796 176.870 0.010 0.000 1.320 18 L CA 0.585 55.435 54.840 0.017 0.000 1.098 18 L CB 0.948 43.019 42.059 0.019 0.000 1.405 18 L HN -0.317 7.748 8.230 0.023 0.179 0.608 19 V N 2.012 121.929 119.914 0.006 0.000 3.125 19 V HA -0.144 3.974 4.120 -0.004 0.000 0.249 19 V C 0.544 176.632 176.094 -0.010 0.000 1.113 19 V CA 1.158 63.455 62.300 -0.004 0.000 1.106 19 V CB -0.262 31.556 31.823 -0.009 0.000 0.768 19 V HN 0.712 8.833 8.190 0.008 0.074 0.468 20 K N -1.788 118.610 120.400 -0.005 0.000 2.155 20 K HA -0.182 4.131 4.320 -0.011 0.000 0.203 20 K C 2.266 178.866 176.600 -0.000 0.000 1.052 20 K CA 2.147 58.431 56.287 -0.005 0.000 0.948 20 K CB -0.490 32.011 32.500 0.001 0.000 0.728 20 K HN -0.514 7.689 8.250 0.000 0.048 0.448 21 S N 0.469 116.172 115.700 0.006 0.000 2.336 21 S HA -0.219 4.263 4.470 0.019 0.000 0.214 21 S C 1.533 176.135 174.600 0.004 0.000 1.032 21 S CA 3.498 61.707 58.200 0.014 0.000 1.001 21 S CB -0.710 62.501 63.200 0.019 0.000 0.953 21 S HN -0.024 8.260 8.310 0.007 0.029 0.430 22 L N 1.518 122.740 121.223 -0.001 0.000 3.694 22 L HA -0.215 4.185 4.340 -0.020 -0.072 0.273 22 L C -0.831 176.017 176.870 -0.036 0.000 1.258 22 L CA 1.233 56.063 54.840 -0.017 0.000 0.993 22 L CB -1.434 40.621 42.059 -0.008 0.000 1.392 22 L HN -0.493 7.740 8.230 0.005 0.000 0.406 23 R N -3.060 117.415 120.500 -0.041 0.000 4.105 23 R HA 0.032 4.336 4.340 -0.060 0.000 0.041 23 R C -0.398 175.875 176.300 -0.044 0.000 0.789 23 R CA 0.675 56.747 56.100 -0.047 0.000 2.377 23 R CB 1.776 32.058 30.300 -0.030 0.000 1.294 23 R HN 0.622 8.731 8.270 -0.032 0.141 0.464 24 E N 0.713 120.900 120.200 -0.022 0.000 2.379 24 E HA -0.109 4.231 4.350 -0.017 0.000 0.209 24 E C -0.614 175.985 176.600 -0.001 0.000 1.284 24 E CA 0.742 57.135 56.400 -0.011 0.000 1.333 24 E CB -0.872 28.829 29.700 0.001 0.000 1.307 24 E HN 0.532 8.702 8.360 -0.015 0.181 0.441 25 N N -3.623 115.056 118.700 -0.035 0.000 2.143 25 N HA 0.040 4.858 4.740 0.076 -0.033 0.222 25 N C 1.261 176.621 175.510 -0.250 0.000 1.264 25 N CA -0.340 52.690 53.050 -0.033 0.000 0.897 25 N CB 1.047 39.519 38.487 -0.024 0.000 1.092 25 N HN 0.067 8.235 8.380 -0.064 0.174 0.516 26 L N 1.239 122.352 121.223 -0.183 0.000 2.081 26 L HA -0.289 3.847 4.340 -0.340 0.000 0.212 26 L C 0.316 177.096 176.870 -0.150 0.000 1.080 26 L CA 3.293 57.999 54.840 -0.222 0.000 0.754 26 L CB -0.308 41.690 42.059 -0.103 0.000 0.893 26 L HN 0.457 8.464 8.230 -0.105 0.161 0.433 27 L N -13.238 107.984 121.223 -0.001 0.000 3.606 27 L HA 0.378 5.057 4.340 0.292 -0.164 0.336 27 L C -0.680 176.275 176.870 0.142 0.000 1.300 27 L CA 0.313 55.235 54.840 0.136 0.000 1.050 27 L CB -0.190 41.909 42.059 0.066 0.000 1.439 27 L HN -0.486 7.732 8.230 -0.013 0.004 0.621 28 Q N -4.007 115.866 119.800 0.123 0.000 2.247 28 Q HA -0.014 4.375 4.340 0.082 0.000 0.211 28 Q C 0.531 176.621 176.000 0.151 0.000 0.861 28 Q CA 0.556 56.418 55.803 0.098 0.000 0.949 28 Q CB 0.372 29.140 28.738 0.050 0.000 1.115 28 Q HN 0.111 8.368 8.270 0.085 0.065 0.507 29 H N -1.813 117.258 119.070 0.001 0.000 2.547 29 H HA -0.088 4.469 4.556 0.001 0.000 0.266 29 H C 0.078 175.407 175.328 0.001 0.000 0.988 29 H CA 1.087 57.136 56.048 0.001 0.000 1.147 29 H CB -0.245 29.517 29.762 0.001 0.000 1.365 29 H HN -0.739 7.612 8.280 0.364 0.148 0.589 30 E N 0.172 120.416 120.200 0.073 0.000 2.216 30 E HA -0.162 4.085 4.350 -0.172 0.000 0.192 30 E C 1.376 177.971 176.600 -0.009 0.000 0.973 30 E CA 1.643 58.018 56.400 -0.043 0.000 0.851 30 E CB -0.741 28.985 29.700 0.042 0.000 0.804 30 E HN 0.076 8.388 8.360 0.183 0.158 0.477 31 K N -0.291 120.130 120.400 0.033 0.000 2.184 31 K HA -0.426 3.905 4.320 0.018 0.000 0.210 31 K C 2.096 178.699 176.600 0.005 0.000 1.048 31 K CA 3.412 59.712 56.287 0.022 0.000 0.931 31 K CB -0.501 32.018 32.500 0.032 0.000 0.718 31 K HN 0.275 8.436 8.250 0.069 0.131 0.465 32 S N 0.334 116.033 115.700 -0.002 0.000 2.341 32 S HA -0.112 4.352 4.470 -0.010 0.000 0.204 32 S C 1.053 175.631 174.600 -0.036 0.000 1.038 32 S CA 3.271 61.460 58.200 -0.018 0.000 1.013 32 S CB 0.302 63.489 63.200 -0.022 0.000 0.994 32 S HN -0.510 7.784 8.310 0.009 0.021 0.430 33 K N 0.212 120.571 120.400 -0.069 0.000 3.387 33 K HA -0.126 4.163 4.320 -0.052 0.000 0.300 33 K C -0.055 176.514 176.600 -0.052 0.000 0.980 33 K CA 1.491 57.736 56.287 -0.071 0.000 1.098 33 K CB -1.596 30.835 32.500 -0.116 0.000 1.227 33 K HN -0.209 7.984 8.250 -0.095 0.000 0.367 34 T N -3.148 111.388 114.554 -0.030 0.000 3.426 34 T HA -0.025 4.315 4.350 -0.016 0.000 0.276 34 T C -1.465 173.231 174.700 -0.006 0.000 0.846 34 T CA 1.579 63.669 62.100 -0.016 0.000 0.870 34 T CB 1.270 70.132 68.868 -0.011 0.000 1.198 34 T HN 0.301 8.419 8.240 -0.025 0.107 0.681 35 A N 1.947 124.764 122.820 -0.004 0.000 2.568 35 A HA 0.416 4.737 4.320 0.001 0.000 0.287 35 A C -1.376 176.208 177.584 0.000 0.000 0.967 35 A CA 0.377 52.414 52.037 0.001 0.000 1.004 35 A CB 1.453 20.458 19.000 0.008 0.000 1.233 35 A HN 0.022 8.042 8.150 -0.007 0.125 0.513 36 R N -4.786 115.711 120.500 -0.004 0.000 2.526 36 R HA 0.123 4.463 4.340 -0.000 0.000 0.346 36 R C -0.714 175.583 176.300 -0.005 0.000 0.926 36 R CA 0.471 56.569 56.100 -0.003 0.000 1.147 36 R CB 0.195 30.492 30.300 -0.004 0.000 1.629 36 R HN -0.342 7.924 8.270 -0.007 0.000 0.516 37 K N 0.625 121.021 120.400 -0.007 0.000 3.216 37 K HA 0.249 4.565 4.320 -0.006 0.000 0.207 37 K C 0.476 177.073 176.600 -0.005 0.000 1.115 37 K CA -0.210 56.073 56.287 -0.007 0.000 1.370 37 K CB 0.141 32.635 32.500 -0.010 0.000 1.892 37 K HN -0.087 8.159 8.250 -0.007 0.000 0.473 38 S N 0.000 115.697 115.700 -0.005 0.000 0.000 38 S HA 0.000 4.468 4.470 -0.003 0.000 0.000 38 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 38 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 38 S HN 0.000 8.306 8.310 -0.006 0.000 0.000