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 1k83_1_L DATA FIRST_RESID 26 DATA SEQUENCE TLKYICAECS SKLSLSRTDA VRCKDCGHRI LLKARTKRLV QFEAR 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.699 174.700 -0.002 0.000 1.109 26 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 26 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 27 L N -1.315 119.901 121.223 -0.011 0.000 3.206 27 L HA 0.566 4.906 4.340 0.000 0.000 0.260 27 L C -0.484 176.355 176.870 -0.052 0.000 0.959 27 L CA -0.948 53.889 54.840 -0.006 0.000 1.061 27 L CB 1.335 43.396 42.059 0.004 0.000 1.760 27 L HN 0.595 nan 8.230 nan 0.000 0.495 28 K N 1.072 121.434 120.400 -0.062 0.000 2.354 28 K HA 0.363 4.683 4.320 0.000 0.000 0.194 28 K C -0.850 175.405 176.600 -0.575 0.000 1.045 28 K CA 0.491 56.616 56.287 -0.270 0.000 1.026 28 K CB 0.425 32.808 32.500 -0.195 0.000 0.866 28 K HN 0.551 nan 8.250 nan 0.000 0.530 29 Y N -0.455 119.851 120.300 0.011 0.000 2.625 29 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 29 Y C -0.342 175.566 175.900 0.014 0.000 1.123 29 Y CA -1.183 56.925 58.100 0.012 0.000 1.046 29 Y CB 1.570 40.038 38.460 0.013 0.000 1.299 29 Y HN -0.266 nan 8.280 nan 0.000 0.464 30 I N 0.529 121.214 120.570 0.192 0.000 3.067 30 I HA 0.506 4.676 4.170 0.000 0.000 0.312 30 I C -1.022 175.161 176.117 0.111 0.000 1.073 30 I CA -1.040 60.327 61.300 0.113 0.000 1.016 30 I CB 2.135 40.178 38.000 0.073 0.000 1.227 30 I HN 0.578 nan 8.210 nan 0.000 0.456 31 C N 2.032 121.382 119.300 0.084 0.000 2.355 31 C HA 0.650 5.110 4.460 0.000 0.000 0.332 31 C C 1.713 176.745 174.990 0.069 0.000 1.255 31 C CA -0.154 58.915 59.018 0.086 0.000 1.792 31 C CB 0.630 28.429 27.740 0.098 0.000 2.300 31 C HN 0.977 nan 8.230 nan 0.000 0.515 32 A N 3.651 126.504 122.820 0.054 0.000 1.954 32 A HA -0.221 4.099 4.320 0.000 0.000 0.222 32 A C 1.804 179.366 177.584 -0.036 0.000 1.199 32 A CA 2.673 54.706 52.037 -0.007 0.000 0.657 32 A CB -0.331 18.634 19.000 -0.057 0.000 0.823 32 A HN 0.981 nan 8.150 nan 0.000 0.463 33 E N -2.296 117.908 120.200 0.007 0.000 2.941 33 E HA 0.015 4.365 4.350 0.000 0.000 0.180 33 E C 1.760 178.409 176.600 0.082 0.000 1.130 33 E CA 0.311 56.718 56.400 0.012 0.000 1.243 33 E CB -0.018 29.630 29.700 -0.086 0.000 1.582 33 E HN 0.706 nan 8.360 nan 0.000 0.499 34 C N 1.481 120.870 119.300 0.148 0.000 2.452 34 C HA 0.099 4.559 4.460 0.000 0.000 0.300 34 C C 1.465 176.492 174.990 0.061 0.000 1.509 34 C CA 0.045 59.118 59.018 0.092 0.000 1.722 34 C CB -1.550 26.238 27.740 0.080 0.000 1.591 34 C HN 0.358 nan 8.230 nan 0.000 0.592 35 S N -0.035 115.700 115.700 0.058 0.000 2.632 35 S HA -0.278 4.193 4.470 0.000 0.000 0.259 35 S C 0.720 175.346 174.600 0.044 0.000 1.315 35 S CA 1.576 59.802 58.200 0.044 0.000 1.535 35 S CB -2.081 61.138 63.200 0.031 0.000 1.985 35 S HN 1.297 nan 8.310 nan 0.000 0.699 36 S N 1.782 117.509 115.700 0.045 0.000 2.593 36 S HA 0.125 4.595 4.470 0.000 0.000 0.300 36 S C -0.051 174.577 174.600 0.047 0.000 1.267 36 S CA -0.078 58.145 58.200 0.039 0.000 1.065 36 S CB 0.120 63.340 63.200 0.034 0.000 0.807 36 S HN 0.419 nan 8.310 nan 0.000 0.499 37 K N 2.490 122.915 120.400 0.041 0.000 2.166 37 K HA 0.182 4.502 4.320 0.000 0.000 0.273 37 K C 0.170 176.805 176.600 0.059 0.000 1.095 37 K CA -0.293 56.023 56.287 0.049 0.000 0.985 37 K CB -0.049 32.471 32.500 0.034 0.000 1.172 37 K HN 0.507 nan 8.250 nan 0.000 0.401 38 L N 1.208 122.479 121.223 0.081 0.000 2.506 38 L HA 0.219 4.559 4.340 0.000 0.000 0.199 38 L C 0.071 177.015 176.870 0.125 0.000 1.178 38 L CA 0.560 55.451 54.840 0.085 0.000 0.868 38 L CB 0.809 42.915 42.059 0.079 0.000 1.451 38 L HN 0.597 nan 8.230 nan 0.000 0.526 39 S N 0.108 115.891 115.700 0.139 0.000 2.402 39 S HA 0.293 4.763 4.470 0.000 0.000 0.308 39 S C -1.458 173.212 174.600 0.118 0.000 0.596 39 S CA -0.653 57.662 58.200 0.191 0.000 0.706 39 S CB -0.974 62.302 63.200 0.126 0.000 1.117 39 S HN 0.571 nan 8.310 nan 0.000 0.518 40 L N 3.428 124.714 121.223 0.105 0.000 2.359 40 L HA 0.737 5.077 4.340 0.000 0.000 0.256 40 L C 0.950 177.851 176.870 0.051 0.000 1.026 40 L CA -0.968 53.903 54.840 0.051 0.000 0.828 40 L CB 2.293 44.358 42.059 0.010 0.000 1.406 40 L HN 0.678 nan 8.230 nan 0.000 0.413 41 S N 0.089 115.809 115.700 0.034 0.000 2.477 41 S HA 0.482 4.952 4.470 0.000 0.000 0.261 41 S C 0.137 174.743 174.600 0.010 0.000 1.197 41 S CA -0.674 57.545 58.200 0.031 0.000 1.015 41 S CB 0.448 63.663 63.200 0.025 0.000 1.077 41 S HN 0.489 nan 8.310 nan 0.000 0.505 42 R N -0.104 120.402 120.500 0.010 0.000 2.615 42 R HA 0.467 4.807 4.340 0.000 0.000 0.270 42 R C 0.532 176.830 176.300 -0.005 0.000 1.081 42 R CA 0.887 56.987 56.100 0.000 0.000 1.154 42 R CB 0.006 30.309 30.300 0.005 0.000 1.063 42 R HN 0.891 nan 8.270 nan 0.000 0.519 43 T N -0.543 114.005 114.554 -0.010 0.000 6.412 43 T HA -0.135 4.215 4.350 0.000 0.000 0.279 43 T C 0.062 174.753 174.700 -0.015 0.000 2.177 43 T CA 1.457 63.550 62.100 -0.011 0.000 3.599 43 T CB -0.962 67.902 68.868 -0.006 0.000 1.259 43 T HN 0.741 nan 8.240 nan 0.000 1.146 44 D N 1.308 121.696 120.400 -0.020 0.000 2.319 44 D HA 0.477 5.117 4.640 0.000 0.000 0.230 44 D C 1.443 177.722 176.300 -0.035 0.000 1.094 44 D CA 0.952 54.937 54.000 -0.024 0.000 0.856 44 D CB -0.177 40.609 40.800 -0.024 0.000 0.915 44 D HN 0.959 nan 8.370 nan 0.000 0.517 45 A N -0.281 122.519 122.820 -0.035 0.000 5.949 45 A HA -0.275 4.045 4.320 0.000 0.000 0.275 45 A C 0.201 177.750 177.584 -0.059 0.000 2.055 45 A CA 0.752 52.766 52.037 -0.039 0.000 0.713 45 A CB -0.708 18.274 19.000 -0.030 0.000 1.146 45 A HN 0.260 nan 8.150 nan 0.000 0.370 46 V N 0.835 120.715 119.914 -0.056 0.000 2.554 46 V HA 0.493 4.613 4.120 0.000 0.000 0.258 46 V C 0.390 176.454 176.094 -0.050 0.000 0.919 46 V CA 0.341 62.596 62.300 -0.075 0.000 0.910 46 V CB 0.149 31.926 31.823 -0.077 0.000 1.100 46 V HN 0.858 nan 8.190 nan 0.000 0.491 47 R N 0.482 120.954 120.500 -0.046 0.000 3.328 47 R HA 0.856 5.196 4.340 0.000 0.000 0.232 47 R C -0.760 175.523 176.300 -0.028 0.000 1.606 47 R CA -0.386 55.696 56.100 -0.031 0.000 1.025 47 R CB 1.639 31.918 30.300 -0.035 0.000 1.701 47 R HN 0.501 nan 8.270 nan 0.000 0.526 48 C N -0.510 118.772 119.300 -0.031 0.000 3.292 48 C HA 0.484 4.944 4.460 0.000 0.000 0.369 48 C C -1.546 173.423 174.990 -0.035 0.000 1.664 48 C CA -0.731 58.275 59.018 -0.021 0.000 1.204 48 C CB 1.791 29.531 27.740 0.000 0.000 1.978 48 C HN 0.475 nan 8.230 nan 0.000 0.435 49 K N 1.950 122.336 120.400 -0.024 0.000 2.273 49 K HA 0.334 4.654 4.320 0.000 0.000 0.287 49 K C 0.198 176.772 176.600 -0.043 0.000 1.089 49 K CA 0.867 57.137 56.287 -0.027 0.000 0.909 49 K CB 0.557 33.051 32.500 -0.011 0.000 1.123 49 K HN 0.819 nan 8.250 nan 0.000 0.473 50 D N 0.328 120.694 120.400 -0.057 0.000 2.593 50 D HA -0.206 4.434 4.640 0.000 0.000 0.176 50 D C -0.600 175.621 176.300 -0.131 0.000 1.580 50 D CA 1.678 55.635 54.000 -0.071 0.000 1.831 50 D CB -0.740 40.032 40.800 -0.046 0.000 1.384 50 D HN 0.582 nan 8.370 nan 0.000 0.479 51 C N 1.871 121.066 119.300 -0.176 0.000 2.225 51 C HA 0.620 5.080 4.460 0.000 0.000 0.437 51 C C 1.840 176.559 174.990 -0.452 0.000 1.039 51 C CA -0.233 58.533 59.018 -0.420 0.000 1.406 51 C CB -0.599 26.939 27.740 -0.336 0.000 1.548 51 C HN 0.534 nan 8.230 nan 0.000 0.515 52 G N 1.471 110.081 108.800 -0.316 0.000 3.270 52 G HA2 -0.093 3.867 3.960 0.000 0.000 0.207 52 G HA3 -0.093 3.867 3.960 0.000 0.000 0.207 52 G C 0.440 175.267 174.900 -0.122 0.000 1.249 52 G CA 0.063 45.059 45.100 -0.173 0.000 1.214 52 G HN 0.810 nan 8.290 nan 0.000 0.502 53 H N 0.392 119.457 119.070 -0.008 0.000 3.091 53 H HA 0.090 4.646 4.556 0.000 0.000 0.289 53 H C 1.056 176.375 175.328 -0.015 0.000 0.995 53 H CA 0.099 56.142 56.048 -0.009 0.000 1.461 53 H CB 0.548 30.308 29.762 -0.004 0.000 1.510 53 H HN 0.281 nan 8.280 nan 0.000 0.546 54 R N 3.339 123.899 120.500 0.099 0.000 2.535 54 R HA 0.115 4.455 4.340 0.000 0.000 0.233 54 R C 0.954 177.270 176.300 0.027 0.000 1.202 54 R CA 0.127 56.249 56.100 0.037 0.000 1.205 54 R CB 0.081 30.393 30.300 0.020 0.000 1.153 54 R HN 0.558 nan 8.270 nan 0.000 0.512 55 I N -0.138 120.462 120.570 0.049 0.000 3.700 55 I HA 0.070 4.240 4.170 0.000 0.000 0.232 55 I C 0.276 176.401 176.117 0.015 0.000 1.033 55 I CA -0.103 61.211 61.300 0.023 0.000 1.525 55 I CB 0.128 38.136 38.000 0.012 0.000 1.411 55 I HN 0.037 nan 8.210 nan 0.000 0.458 56 L N 1.497 122.742 121.223 0.036 0.000 1.152 56 L HA -0.164 4.176 4.340 0.000 0.000 0.395 56 L C -1.110 175.811 176.870 0.086 0.000 1.003 56 L CA -0.161 54.708 54.840 0.048 0.000 1.222 56 L CB -0.766 41.279 42.059 -0.024 0.000 0.742 56 L HN 0.215 nan 8.230 nan 0.000 0.402 57 L N 3.833 125.131 121.223 0.125 0.000 2.334 57 L HA 0.431 4.771 4.340 0.000 0.000 0.272 57 L C 1.232 178.226 176.870 0.206 0.000 1.020 57 L CA -0.715 54.203 54.840 0.131 0.000 0.812 57 L CB 1.491 43.595 42.059 0.076 0.000 1.264 57 L HN 0.559 nan 8.230 nan 0.000 0.439 58 K N 1.961 122.453 120.400 0.155 0.000 2.555 58 K HA 0.107 4.427 4.320 0.000 0.000 0.193 58 K C 0.160 176.706 176.600 -0.090 0.000 1.032 58 K CA 0.596 56.909 56.287 0.043 0.000 1.004 58 K CB -0.130 32.389 32.500 0.031 0.000 0.804 58 K HN 0.778 nan 8.250 nan 0.000 0.496 59 A N 1.187 123.992 122.820 -0.024 0.000 2.435 59 A HA -0.230 4.091 4.320 0.000 0.000 0.686 59 A C 0.085 177.641 177.584 -0.046 0.000 0.139 59 A CA 0.614 52.626 52.037 -0.040 0.000 0.030 59 A CB -0.715 18.241 19.000 -0.073 0.000 3.973 59 A HN 0.577 nan 8.150 nan 0.000 0.548 60 R N 0.894 121.381 120.500 -0.022 0.000 2.893 60 R HA 0.453 4.793 4.340 0.000 0.000 0.279 60 R C 0.883 177.169 176.300 -0.023 0.000 1.076 60 R CA 0.627 56.720 56.100 -0.013 0.000 1.203 60 R CB 0.206 30.508 30.300 0.003 0.000 1.137 60 R HN 1.076 nan 8.270 nan 0.000 0.541 61 T N 0.257 114.804 114.554 -0.012 0.000 2.934 61 T HA 0.276 4.626 4.350 0.000 0.000 0.283 61 T C 0.388 175.083 174.700 -0.007 0.000 1.005 61 T CA -0.928 61.161 62.100 -0.017 0.000 1.041 61 T CB 1.442 70.301 68.868 -0.014 0.000 1.042 61 T HN 0.463 nan 8.240 nan 0.000 0.505 62 K N -0.077 120.316 120.400 -0.011 0.000 2.393 62 K HA 0.092 4.412 4.320 0.000 0.000 0.193 62 K C 1.454 178.052 176.600 -0.002 0.000 1.026 62 K CA 0.031 56.314 56.287 -0.005 0.000 1.064 62 K CB 0.103 32.597 32.500 -0.009 0.000 0.833 62 K HN 0.540 nan 8.250 nan 0.000 0.521 63 R N 2.178 122.675 120.500 -0.005 0.000 4.624 63 R HA 0.113 4.453 4.340 0.000 0.000 0.214 63 R C -0.586 175.713 176.300 -0.002 0.000 2.026 63 R CA -0.173 55.923 56.100 -0.006 0.000 1.676 63 R CB -1.071 29.221 30.300 -0.013 0.000 1.291 63 R HN 0.025 nan 8.270 nan 0.000 0.739 64 L N 1.073 122.302 121.223 0.010 0.000 4.422 64 L HA -0.212 4.128 4.340 0.000 0.000 0.545 64 L C 0.110 176.989 176.870 0.014 0.000 1.042 64 L CA 0.592 55.446 54.840 0.025 0.000 0.533 64 L CB -0.443 41.631 42.059 0.026 0.000 0.674 64 L HN 0.197 nan 8.230 nan 0.000 1.072 65 V N 3.070 123.009 119.914 0.042 0.000 2.465 65 V HA 0.283 4.403 4.120 0.000 0.000 0.279 65 V C 0.256 176.318 176.094 -0.054 0.000 1.045 65 V CA -0.585 61.693 62.300 -0.036 0.000 0.938 65 V CB 1.376 33.201 31.823 0.002 0.000 0.986 65 V HN 0.769 nan 8.190 nan 0.000 0.467 66 Q N 2.377 122.050 119.800 -0.213 0.000 2.230 66 Q HA 0.623 4.963 4.340 0.000 0.000 0.253 66 Q C -1.768 173.984 176.000 -0.413 0.000 0.919 66 Q CA -0.458 55.257 55.803 -0.148 0.000 0.908 66 Q CB 1.357 30.037 28.738 -0.097 0.000 1.245 66 Q HN 0.672 nan 8.270 nan 0.000 0.437 67 F N 1.312 121.260 119.950 -0.003 0.000 2.563 67 F HA 0.298 4.825 4.527 0.000 0.000 0.316 67 F C -0.567 175.232 175.800 -0.002 0.000 1.076 67 F CA -1.008 56.991 58.000 -0.002 0.000 0.921 67 F CB 1.802 40.801 39.000 -0.002 0.000 1.209 67 F HN 0.482 nan 8.300 nan 0.000 0.462 68 E N 0.755 121.048 120.200 0.154 0.000 2.229 68 E HA 0.472 4.822 4.350 0.000 0.000 0.283 68 E C -0.043 176.625 176.600 0.113 0.000 1.030 68 E CA -0.464 55.991 56.400 0.092 0.000 0.836 68 E CB 1.018 30.750 29.700 0.054 0.000 1.068 68 E HN 0.607 nan 8.360 nan 0.000 0.401 69 A N 4.451 127.317 122.820 0.077 0.000 2.281 69 A HA 0.038 4.358 4.320 0.000 0.000 0.231 69 A C 0.179 177.788 177.584 0.042 0.000 1.317 69 A CA 0.127 52.199 52.037 0.058 0.000 0.959 69 A CB -0.447 18.577 19.000 0.041 0.000 0.900 69 A HN 0.444 nan 8.150 nan 0.000 0.497 70 R N 0.000 120.529 120.500 0.049 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.121 56.100 0.035 0.000 0.921 70 R CB 0.000 30.317 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535