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 3hry_1_C DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTXXX XXSEVLNNVE AGEEVEITRR GREPAVIVSK ATFEAYKK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.009 176.000 0.016 0.000 1.003 2 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 2 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 3 S N -0.387 115.325 115.700 0.019 0.000 2.632 3 S HA 0.954 5.425 4.470 0.001 0.000 0.267 3 S C 0.366 174.988 174.600 0.036 0.000 1.276 3 S CA 0.693 58.910 58.200 0.028 0.000 0.998 3 S CB 0.983 64.203 63.200 0.033 0.000 0.953 3 S HN 2.086 nan 8.310 nan 0.000 0.547 4 I N -0.044 120.557 120.570 0.051 0.000 2.753 4 I HA 0.701 4.872 4.170 0.001 0.000 0.291 4 I C -0.199 175.986 176.117 0.112 0.000 1.425 4 I CA -0.583 60.756 61.300 0.064 0.000 1.039 4 I CB 0.600 38.629 38.000 0.049 0.000 1.349 4 I HN 1.149 nan 8.210 nan 0.000 0.430 5 N N 2.438 121.225 118.700 0.145 0.000 2.366 5 N HA 0.730 5.471 4.740 0.001 0.000 0.277 5 N C 0.170 175.929 175.510 0.414 0.000 1.275 5 N CA -0.090 53.142 53.050 0.304 0.000 0.964 5 N CB 0.121 nan 38.487 nan 0.000 1.167 5 N HN 1.016 nan 8.380 nan 0.000 0.568 6 F N 0.187 120.138 119.950 0.002 0.000 2.616 6 F HA 0.340 4.867 4.527 0.001 0.000 0.331 6 F C 1.683 177.484 175.800 0.002 0.000 1.309 6 F CA -0.593 57.408 58.000 0.002 0.000 1.068 6 F CB -0.860 38.141 39.000 0.002 0.000 1.464 6 F HN 0.758 nan 8.300 nan 0.000 0.667 7 R N 2.431 123.038 120.500 0.178 0.000 2.229 7 R HA 0.776 5.116 4.340 0.001 0.000 0.332 7 R C 0.133 176.477 176.300 0.074 0.000 0.989 7 R CA 0.258 56.416 56.100 0.096 0.000 0.842 7 R CB 0.410 30.750 30.300 0.067 0.000 1.119 7 R HN 0.904 nan 8.270 nan 0.000 0.456 15 E N 0.426 120.632 120.200 0.011 0.000 2.481 15 E HA 0.245 4.596 4.350 0.001 0.000 0.195 15 E C 1.731 178.338 176.600 0.011 0.000 1.047 15 E CA 1.138 57.544 56.400 0.010 0.000 0.867 15 E CB -0.690 29.016 29.700 0.010 0.000 0.858 15 E HN 0.534 nan 8.360 nan 0.000 0.513 16 V N 0.962 120.884 119.914 0.013 0.000 2.439 16 V HA -0.319 3.802 4.120 0.001 0.000 0.253 16 V C 2.530 178.632 176.094 0.013 0.000 1.074 16 V CA 1.993 64.302 62.300 0.015 0.000 1.076 16 V CB -0.424 31.409 31.823 0.017 0.000 0.664 16 V HN 0.644 nan 8.190 nan 0.000 0.461 17 L N -0.135 121.094 121.223 0.011 0.000 2.044 17 L HA -0.114 4.227 4.340 0.001 0.000 0.205 17 L C 2.826 179.701 176.870 0.010 0.000 1.075 17 L CA 1.814 56.660 54.840 0.010 0.000 0.747 17 L CB -1.576 40.487 42.059 0.007 0.000 0.903 17 L HN 0.549 nan 8.230 nan 0.000 0.435 18 N N 0.539 119.244 118.700 0.009 0.000 2.192 18 N HA -0.213 4.527 4.740 0.001 0.000 0.188 18 N C 1.017 176.532 175.510 0.009 0.000 1.013 18 N CA 1.689 54.743 53.050 0.008 0.000 0.863 18 N CB -1.210 37.282 38.487 0.007 0.000 0.990 18 N HN 0.618 nan 8.380 nan 0.000 0.430 19 N N 0.288 118.995 118.700 0.010 0.000 2.841 19 N HA 0.526 5.266 4.740 0.001 0.000 0.257 19 N C -0.479 175.039 175.510 0.013 0.000 1.396 19 N CA -0.100 52.956 53.050 0.011 0.000 0.823 19 N CB 0.488 nan 38.487 nan 0.000 1.162 19 N HN 0.397 nan 8.380 nan 0.000 0.503 20 V N 0.549 120.471 119.914 0.014 0.000 2.740 20 V HA 0.365 4.485 4.120 0.001 0.000 0.303 20 V C 2.033 178.137 176.094 0.016 0.000 1.054 20 V CA 0.639 62.949 62.300 0.017 0.000 1.106 20 V CB 0.201 32.036 31.823 0.020 0.000 0.957 20 V HN 0.850 nan 8.190 nan 0.000 0.486 21 E N 3.312 123.521 120.200 0.016 0.000 2.012 21 E HA 0.115 4.465 4.350 0.001 0.000 0.197 21 E C 1.034 177.642 176.600 0.013 0.000 1.007 21 E CA 1.621 58.029 56.400 0.014 0.000 0.816 21 E CB -0.184 29.524 29.700 0.014 0.000 0.762 21 E HN 1.632 nan 8.360 nan 0.000 0.451 22 A N -1.345 121.484 122.820 0.014 0.000 2.667 22 A HA 0.600 4.920 4.320 0.001 0.000 0.291 22 A C 0.240 177.835 177.584 0.018 0.000 1.123 22 A CA 0.273 52.321 52.037 0.018 0.000 0.832 22 A CB 0.719 nan 19.000 nan 0.000 1.396 22 A HN 1.142 nan 8.150 nan 0.000 0.401 23 G N 0.312 109.119 108.800 0.013 0.000 5.233 23 G HA2 0.650 4.611 3.960 0.001 0.000 0.203 23 G HA3 0.650 4.611 3.960 0.001 0.000 0.203 23 G C -0.387 174.513 174.900 -0.001 0.000 0.734 23 G CA 0.997 46.101 45.100 0.006 0.000 0.662 23 G HN 1.199 nan 8.290 nan 0.000 0.468 24 E N -0.142 120.060 120.200 0.002 0.000 2.393 24 E HA 0.851 5.201 4.350 0.001 0.000 0.273 24 E C -1.038 175.571 176.600 0.015 0.000 0.918 24 E CA -0.798 55.611 56.400 0.015 0.000 0.773 24 E CB 2.268 31.984 29.700 0.028 0.000 1.275 24 E HN 0.120 nan 8.360 nan 0.000 0.451 25 E N -0.772 119.440 120.200 0.020 0.000 2.504 25 E HA 0.619 4.970 4.350 0.001 0.000 0.235 25 E C -0.353 176.260 176.600 0.022 0.000 0.827 25 E CA -0.151 56.260 56.400 0.018 0.000 0.903 25 E CB 1.904 31.613 29.700 0.016 0.000 1.622 25 E HN 0.881 nan 8.360 nan 0.000 0.392 26 V N -0.611 119.316 119.914 0.022 0.000 6.125 26 V HA -0.230 3.890 4.120 0.001 0.000 0.281 26 V C -0.085 176.023 176.094 0.023 0.000 0.591 26 V CA 1.396 63.710 62.300 0.024 0.000 0.617 26 V CB -2.610 29.227 31.823 0.023 0.000 0.336 26 V HN 0.728 nan 8.190 nan 0.000 0.650 27 E N 2.353 122.567 120.200 0.022 0.000 1.802 27 E HA 0.543 4.893 4.350 0.001 0.000 0.265 27 E C 0.104 176.714 176.600 0.017 0.000 1.168 27 E CA -0.315 56.095 56.400 0.017 0.000 1.033 27 E CB 0.219 29.928 29.700 0.016 0.000 1.095 27 E HN 0.768 nan 8.360 nan 0.000 0.436 28 I N 2.458 123.033 120.570 0.009 0.000 2.845 28 I HA -0.037 4.134 4.170 0.001 0.000 0.290 28 I C 1.170 177.265 176.117 -0.037 0.000 1.202 28 I CA 0.550 61.850 61.300 0.001 0.000 1.406 28 I CB 0.692 38.682 38.000 -0.016 0.000 1.383 28 I HN 0.364 nan 8.210 nan 0.000 0.549 29 T N 7.106 121.647 114.554 -0.020 0.000 2.862 29 T HA 0.586 4.936 4.350 0.001 0.000 0.276 29 T C -0.073 174.404 174.700 -0.372 0.000 0.974 29 T CA -0.497 61.564 62.100 -0.065 0.000 0.966 29 T CB 0.769 69.697 68.868 0.099 0.000 1.072 29 T HN 0.530 nan 8.240 nan 0.000 0.538 30 R N -0.087 120.165 120.500 -0.412 0.000 2.634 30 R HA 0.497 4.837 4.340 0.001 0.000 0.263 30 R C -0.812 175.315 176.300 -0.289 0.000 1.060 30 R CA -0.822 54.807 56.100 -0.784 0.000 0.898 30 R CB 1.230 31.202 30.300 -0.545 0.000 1.253 30 R HN 0.681 nan 8.270 nan 0.000 0.461 31 R N 0.459 120.879 120.500 -0.132 0.000 2.449 31 R HA 0.310 4.650 4.340 0.001 0.000 0.296 31 R C 1.006 177.309 176.300 0.004 0.000 1.047 31 R CA 0.668 56.819 56.100 0.085 0.000 1.018 31 R CB -0.692 nan 30.300 nan 0.000 0.962 31 R HN 1.008 nan 8.270 nan 0.000 0.428 32 G N -0.911 107.896 108.800 0.013 0.000 2.390 32 G HA2 0.179 4.139 3.960 0.001 0.000 0.299 32 G HA3 0.179 4.139 3.960 0.001 0.000 0.299 32 G C 0.350 175.236 174.900 -0.024 0.000 1.002 32 G CA 1.424 46.523 45.100 -0.001 0.000 0.979 32 G HN 1.998 nan 8.290 nan 0.000 0.513 33 R N -0.369 120.103 120.500 -0.046 0.000 2.566 33 R HA 0.706 5.046 4.340 0.001 0.000 0.271 33 R C -0.062 176.203 176.300 -0.059 0.000 1.071 33 R CA -0.484 55.581 56.100 -0.057 0.000 0.915 33 R CB 0.812 nan 30.300 nan 0.000 1.228 33 R HN 0.334 nan 8.270 nan 0.000 0.449 34 E N 3.355 123.530 120.200 -0.042 0.000 2.480 34 E HA 0.115 4.466 4.350 0.001 0.000 0.258 34 E C -1.862 174.710 176.600 -0.047 0.000 0.984 34 E CA -1.052 55.328 56.400 -0.034 0.000 0.930 34 E CB 0.988 30.675 29.700 -0.022 0.000 0.936 34 E HN 0.467 nan 8.360 nan 0.000 0.466 35 P HA 0.129 nan 4.420 nan 0.000 0.271 35 P C -0.864 176.415 177.300 -0.034 0.000 1.218 35 P CA -0.201 62.869 63.100 -0.049 0.000 0.780 35 P CB 0.824 32.506 31.700 -0.029 0.000 0.901 36 A N 2.149 124.946 122.820 -0.038 0.000 2.248 36 A HA 0.728 5.049 4.320 0.001 0.000 0.316 36 A C -0.511 177.069 177.584 -0.007 0.000 1.101 36 A CA -0.493 51.532 52.037 -0.020 0.000 0.875 36 A CB 0.760 19.744 19.000 -0.026 0.000 1.207 36 A HN 0.357 nan 8.150 nan 0.000 0.504 37 V N -0.547 119.371 119.914 0.007 0.000 3.040 37 V HA 0.562 4.683 4.120 0.001 0.000 0.312 37 V C -0.889 175.218 176.094 0.021 0.000 1.115 37 V CA -0.254 62.058 62.300 0.019 0.000 0.998 37 V CB 1.866 33.709 31.823 0.034 0.000 1.042 37 V HN 0.879 nan 8.190 nan 0.000 0.433 38 I N 2.635 123.220 120.570 0.025 0.000 2.782 38 I HA 0.571 4.742 4.170 0.001 0.000 0.279 38 I C -0.664 175.474 176.117 0.036 0.000 1.247 38 I CA -0.191 61.122 61.300 0.023 0.000 1.062 38 I CB 1.140 39.147 38.000 0.011 0.000 1.421 38 I HN 0.474 nan 8.210 nan 0.000 0.558 39 V N 4.641 124.592 119.914 0.061 0.000 2.644 39 V HA 0.557 4.678 4.120 0.001 0.000 0.295 39 V C 0.578 176.722 176.094 0.083 0.000 1.053 39 V CA 0.132 62.484 62.300 0.087 0.000 0.987 39 V CB 1.884 33.797 31.823 0.151 0.000 1.006 39 V HN 0.700 nan 8.190 nan 0.000 0.472 40 S N 3.570 119.317 115.700 0.077 0.000 2.589 40 S HA 0.239 4.710 4.470 0.001 0.000 0.265 40 S C 1.097 175.758 174.600 0.101 0.000 1.342 40 S CA -0.317 57.922 58.200 0.064 0.000 1.005 40 S CB 0.789 64.019 63.200 0.051 0.000 0.909 40 S HN 0.863 nan 8.310 nan 0.000 0.555 41 K N 1.042 121.484 120.400 0.070 0.000 2.296 41 K HA -0.006 4.315 4.320 0.001 0.000 0.200 41 K C 2.008 178.684 176.600 0.128 0.000 1.048 41 K CA 0.879 57.222 56.287 0.093 0.000 0.966 41 K CB -0.236 32.286 32.500 0.037 0.000 0.754 41 K HN 0.603 nan 8.250 nan 0.000 0.466 42 A N 0.900 123.773 122.820 0.089 0.000 1.897 42 A HA -0.101 4.219 4.320 0.001 0.000 0.215 42 A C 2.127 179.760 177.584 0.082 0.000 1.181 42 A CA 1.715 53.796 52.037 0.074 0.000 0.620 42 A CB -0.655 nan 19.000 nan 0.000 0.821 42 A HN 0.198 nan 8.150 nan 0.000 0.443 43 T N -1.336 113.271 114.554 0.089 0.000 2.951 43 T HA 0.023 4.374 4.350 0.001 0.000 0.268 43 T C 0.527 175.275 174.700 0.080 0.000 1.073 43 T CA 0.490 62.630 62.100 0.067 0.000 1.134 43 T CB -0.292 68.609 68.868 0.056 0.000 0.884 43 T HN 0.332 nan 8.240 nan 0.000 0.479 44 F N 3.104 123.059 119.950 0.009 0.000 2.567 44 F HA 0.181 4.709 4.527 0.001 0.000 0.352 44 F C 1.213 177.038 175.800 0.041 0.000 1.229 44 F CA -0.548 57.460 58.000 0.013 0.000 1.228 44 F CB 0.200 39.214 39.000 0.023 0.000 1.568 44 F HN -0.025 nan 8.300 nan 0.000 0.634 45 E N 3.019 123.234 120.200 0.025 0.000 2.251 45 E HA 0.238 4.589 4.350 0.001 0.000 0.194 45 E C 0.431 177.093 176.600 0.104 0.000 0.964 45 E CA 0.286 56.733 56.400 0.079 0.000 0.868 45 E CB 0.452 30.161 29.700 0.015 0.000 0.828 45 E HN 0.474 nan 8.360 nan 0.000 0.481 46 A N -0.153 122.653 122.820 -0.024 0.000 2.594 46 A HA 0.669 4.990 4.320 0.001 0.000 0.291 46 A C -1.512 176.086 177.584 0.024 0.000 1.105 46 A CA -0.589 51.483 52.037 0.057 0.000 0.694 46 A CB 1.120 20.105 19.000 -0.025 0.000 1.291 46 A HN 0.013 nan 8.150 nan 0.000 0.410 47 Y N -1.008 119.261 120.300 -0.051 0.000 3.059 47 Y HA 0.800 5.350 4.550 -0.000 0.000 0.301 47 Y C 0.359 176.244 175.900 -0.024 0.000 1.677 47 Y CA 0.046 58.126 58.100 -0.033 0.000 1.079 47 Y CB 0.955 39.426 38.460 0.018 0.000 1.534 47 Y HN 1.121 nan 8.280 nan 0.000 0.473 48 K N 0.001 120.503 120.400 0.170 0.000 2.565 48 K HA 0.769 5.090 4.320 0.001 0.000 0.251 48 K C -0.636 176.016 176.600 0.087 0.000 0.956 48 K CA -0.492 55.906 56.287 0.184 0.000 0.809 48 K CB 0.574 33.225 32.500 0.253 0.000 1.267 48 K HN 0.942 nan 8.250 nan 0.000 0.438 49 K N 0.000 120.435 120.400 0.058 0.000 2.780 49 K HA 0.000 4.321 4.320 0.001 0.000 0.191 49 K CA 0.000 56.306 56.287 0.032 0.000 0.838 49 K CB 0.000 nan 32.500 nan 0.000 1.064 49 K HN 0.000 nan 8.250 nan 0.000 0.543