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 1jy3_1_S DATA FIRST_RESID 2 DATA SEQUENCE VATRDNCCIL DERFGSYCPT TCGIADFLNN YQTSVDKDLR TLEGILY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.064 176.094 -0.049 0.000 1.182 2 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 2 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 3 A N 1.952 124.721 122.820 -0.084 0.000 2.440 3 A HA 0.786 5.106 4.320 -0.000 0.000 0.251 3 A C 0.454 177.960 177.584 -0.131 0.000 1.089 3 A CA 0.707 52.665 52.037 -0.132 0.000 0.779 3 A CB 0.252 19.082 19.000 -0.283 0.000 1.022 3 A HN 1.674 nan 8.150 nan 0.000 0.492 4 T N -0.870 113.626 114.554 -0.098 0.000 2.865 4 T HA 0.463 4.813 4.350 -0.000 0.000 0.294 4 T C 0.965 175.626 174.700 -0.065 0.000 1.119 4 T CA -0.594 61.460 62.100 -0.076 0.000 1.007 4 T CB 1.279 70.119 68.868 -0.046 0.000 1.225 4 T HN 0.644 nan 8.240 nan 0.000 0.515 5 R N 0.059 120.531 120.500 -0.048 0.000 2.127 5 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 5 R C 0.840 177.127 176.300 -0.021 0.000 1.134 5 R CA 1.974 58.055 56.100 -0.031 0.000 0.975 5 R CB -0.549 29.739 30.300 -0.020 0.000 0.865 5 R HN 0.670 nan 8.270 nan 0.000 0.447 6 D N 0.348 120.736 120.400 -0.020 0.000 2.224 6 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 6 D C 0.926 177.219 176.300 -0.010 0.000 0.965 6 D CA 1.131 55.123 54.000 -0.013 0.000 0.852 6 D CB -0.088 40.705 40.800 -0.011 0.000 0.947 6 D HN 0.502 nan 8.370 nan 0.000 0.494 7 N N -0.948 117.743 118.700 -0.015 0.000 2.187 7 N HA 0.019 4.759 4.740 -0.000 0.000 0.212 7 N C -0.720 174.788 175.510 -0.004 0.000 1.152 7 N CA -0.337 52.709 53.050 -0.008 0.000 0.872 7 N CB -0.115 38.366 38.487 -0.009 0.000 1.025 7 N HN -0.040 nan 8.380 nan 0.000 0.514 8 C N 1.393 120.686 119.300 -0.011 0.000 3.078 8 C HA 0.367 4.827 4.460 -0.000 0.000 0.320 8 C C 1.725 176.721 174.990 0.010 0.000 1.039 8 C CA -1.021 57.998 59.018 0.003 0.000 1.386 8 C CB -1.153 26.561 27.740 -0.042 0.000 1.836 8 C HN 0.605 nan 8.230 nan 0.000 0.514 9 C N 4.880 124.194 119.300 0.023 0.000 2.430 9 C HA 0.011 4.471 4.460 -0.000 0.000 0.288 9 C C 1.820 176.828 174.990 0.031 0.000 1.448 9 C CA 1.054 60.084 59.018 0.020 0.000 1.784 9 C CB -1.326 26.424 27.740 0.016 0.000 1.776 9 C HN 0.822 nan 8.230 nan 0.000 0.547 10 I N -0.856 119.750 120.570 0.059 0.000 4.018 10 I HA 0.350 4.520 4.170 -0.000 0.000 0.337 10 I C 0.478 176.666 176.117 0.119 0.000 1.327 10 I CA -0.936 60.408 61.300 0.073 0.000 1.100 10 I CB -1.764 36.276 38.000 0.067 0.000 1.025 10 I HN 0.257 nan 8.210 nan 0.000 0.396 11 L N 3.524 124.793 121.223 0.077 0.000 2.601 11 L HA 0.175 4.515 4.340 -0.000 0.000 0.277 11 L C -0.478 176.429 176.870 0.061 0.000 1.219 11 L CA 1.083 55.921 54.840 -0.005 0.000 0.915 11 L CB -0.291 41.665 42.059 -0.172 0.000 1.160 11 L HN 0.259 nan 8.230 nan 0.000 0.494 12 D N 3.943 124.446 120.400 0.172 0.000 2.336 12 D HA 0.083 4.723 4.640 -0.000 0.000 0.248 12 D C 0.686 177.169 176.300 0.306 0.000 1.326 12 D CA -0.142 54.003 54.000 0.240 0.000 0.973 12 D CB 1.019 42.023 40.800 0.340 0.000 1.255 12 D HN 0.798 nan 8.370 nan 0.000 0.558 13 E N 2.626 122.902 120.200 0.126 0.000 2.401 13 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 13 E C 0.931 177.597 176.600 0.110 0.000 1.023 13 E CA 0.417 56.870 56.400 0.090 0.000 0.859 13 E CB 0.110 29.808 29.700 -0.002 0.000 0.780 13 E HN 0.323 nan 8.360 nan 0.000 0.523 14 R N -0.216 120.337 120.500 0.089 0.000 2.193 14 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 14 R C 1.041 177.211 176.300 -0.216 0.000 1.110 14 R CA 1.275 57.314 56.100 -0.102 0.000 0.988 14 R CB -0.248 29.916 30.300 -0.228 0.000 0.871 14 R HN 0.247 nan 8.270 nan 0.000 0.458 15 F N 0.303 120.313 119.950 0.100 0.000 2.773 15 F HA 0.217 4.744 4.527 0.000 0.000 0.304 15 F C 1.500 177.377 175.800 0.128 0.000 1.129 15 F CA 0.526 58.589 58.000 0.104 0.000 1.378 15 F CB 0.104 39.167 39.000 0.106 0.000 1.095 15 F HN 0.138 nan 8.300 nan 0.000 0.565 16 G N 0.083 109.019 108.800 0.227 0.000 2.660 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.247 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.247 16 G C -0.104 174.951 174.900 0.259 0.000 1.328 16 G CA -0.708 44.500 45.100 0.179 0.000 0.884 16 G HN 0.519 nan 8.290 nan 0.000 0.531 17 S N -0.551 115.257 115.700 0.181 0.000 2.573 17 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 17 S C -0.170 174.651 174.600 0.368 0.000 1.346 17 S CA 0.034 58.349 58.200 0.192 0.000 1.034 17 S CB 0.887 64.146 63.200 0.099 0.000 0.879 17 S HN 0.965 nan 8.310 nan 0.000 0.528 18 Y N -0.111 120.201 120.300 0.020 0.000 2.419 18 Y HA 0.643 5.193 4.550 -0.000 0.000 0.328 18 Y C 0.630 176.531 175.900 0.002 0.000 1.162 18 Y CA -1.953 56.156 58.100 0.014 0.000 1.174 18 Y CB 1.322 39.789 38.460 0.012 0.000 1.228 18 Y HN 0.910 nan 8.280 nan 0.000 0.473 19 C N 1.602 120.970 119.300 0.114 0.000 3.236 19 C HA 0.591 5.051 4.460 -0.000 0.000 0.312 19 C C -2.029 172.970 174.990 0.013 0.000 1.374 19 C CA -1.396 57.648 59.018 0.043 0.000 1.455 19 C CB 1.481 29.225 27.740 0.008 0.000 1.834 19 C HN 0.658 nan 8.230 nan 0.000 0.460 20 P HA 0.294 nan 4.420 nan 0.000 0.271 20 P C -0.110 177.178 177.300 -0.021 0.000 1.233 20 P CA 0.088 63.182 63.100 -0.009 0.000 0.789 20 P CB 0.318 32.001 31.700 -0.027 0.000 0.951 21 T N -3.437 111.106 114.554 -0.019 0.000 2.881 21 T HA 0.223 4.573 4.350 -0.000 0.000 0.278 21 T C 1.254 175.947 174.700 -0.013 0.000 0.982 21 T CA -0.014 62.071 62.100 -0.025 0.000 0.989 21 T CB 0.388 69.240 68.868 -0.026 0.000 1.058 21 T HN 0.493 nan 8.240 nan 0.000 0.529 22 T N -2.178 112.368 114.554 -0.012 0.000 3.072 22 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 22 T C 1.973 176.681 174.700 0.012 0.000 1.127 22 T CA 0.603 62.702 62.100 -0.001 0.000 1.107 22 T CB -1.152 67.715 68.868 -0.002 0.000 0.910 22 T HN 0.686 nan 8.240 nan 0.000 0.513 23 C N 1.612 120.918 119.300 0.010 0.000 2.466 23 C HA 0.216 4.676 4.460 -0.000 0.000 0.278 23 C C 3.228 178.240 174.990 0.036 0.000 1.288 23 C CA 0.346 59.376 59.018 0.020 0.000 1.722 23 C CB -1.480 26.267 27.740 0.011 0.000 2.017 23 C HN 0.734 nan 8.230 nan 0.000 0.488 24 G N 0.794 109.614 108.800 0.033 0.000 2.422 24 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 24 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 24 G C 1.392 176.344 174.900 0.086 0.000 1.146 24 G CA 0.698 45.832 45.100 0.056 0.000 0.769 24 G HN 0.369 nan 8.290 nan 0.000 0.547 25 I N 1.867 122.468 120.570 0.052 0.000 2.179 25 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 25 I C 3.232 179.423 176.117 0.123 0.000 1.088 25 I CA 1.155 62.491 61.300 0.060 0.000 1.357 25 I CB -1.330 36.677 38.000 0.011 0.000 1.051 25 I HN 0.261 nan 8.210 nan 0.000 0.409 26 A N 0.479 123.352 122.820 0.087 0.000 1.933 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 26 A C 1.988 179.633 177.584 0.102 0.000 1.175 26 A CA 1.837 53.926 52.037 0.087 0.000 0.628 26 A CB -0.540 18.492 19.000 0.054 0.000 0.814 26 A HN 0.363 nan 8.150 nan 0.000 0.444 27 D N -1.234 119.226 120.400 0.100 0.000 2.144 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 27 D C 1.623 177.989 176.300 0.109 0.000 0.978 27 D CA 1.040 55.091 54.000 0.085 0.000 0.833 27 D CB -0.406 40.434 40.800 0.068 0.000 0.961 27 D HN 0.508 nan 8.370 nan 0.000 0.470 28 F N 1.264 121.232 119.950 0.029 0.000 2.102 28 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 28 F C 2.116 177.963 175.800 0.079 0.000 1.105 28 F CA 0.812 58.834 58.000 0.037 0.000 1.239 28 F CB -0.148 38.855 39.000 0.006 0.000 0.991 28 F HN -0.108 nan 8.300 nan 0.000 0.474 29 L N 1.225 122.656 121.223 0.347 0.000 2.079 29 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 29 L C 2.218 179.176 176.870 0.146 0.000 1.081 29 L CA 2.131 57.151 54.840 0.300 0.000 0.752 29 L CB -1.354 40.846 42.059 0.235 0.000 0.896 29 L HN 0.373 nan 8.230 nan 0.000 0.433 30 N N -0.673 118.072 118.700 0.075 0.000 2.142 30 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 30 N C 1.493 176.988 175.510 -0.026 0.000 1.023 30 N CA 1.441 54.505 53.050 0.022 0.000 0.852 30 N CB -0.075 38.422 38.487 0.017 0.000 0.998 30 N HN 0.464 nan 8.380 nan 0.000 0.424 31 N N 0.339 118.996 118.700 -0.072 0.000 2.120 31 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 31 N C 1.664 177.099 175.510 -0.125 0.000 1.024 31 N CA 0.849 53.826 53.050 -0.122 0.000 0.852 31 N CB -0.813 37.560 38.487 -0.190 0.000 1.003 31 N HN 0.417 nan 8.380 nan 0.000 0.424 32 Y N 2.092 122.192 120.300 -0.333 0.000 2.114 32 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 32 Y C 2.573 178.410 175.900 -0.105 0.000 1.143 32 Y CA 1.667 59.612 58.100 -0.259 0.000 1.135 32 Y CB -0.564 37.737 38.460 -0.265 0.000 0.980 32 Y HN 0.014 nan 8.280 nan 0.000 0.499 33 Q N -0.045 119.639 119.800 -0.193 0.000 2.096 33 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 33 Q C 2.064 177.946 176.000 -0.196 0.000 0.982 33 Q CA 2.466 58.114 55.803 -0.258 0.000 0.850 33 Q CB -0.497 28.191 28.738 -0.082 0.000 0.901 33 Q HN 0.565 nan 8.270 nan 0.000 0.422 34 T N 0.161 114.641 114.554 -0.123 0.000 2.777 34 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 34 T C 1.927 176.564 174.700 -0.105 0.000 1.040 34 T CA 1.464 63.508 62.100 -0.094 0.000 1.141 34 T CB -0.284 68.546 68.868 -0.064 0.000 0.868 34 T HN 0.288 nan 8.240 nan 0.000 0.444 35 S N 0.383 116.011 115.700 -0.119 0.000 2.348 35 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 35 S C 2.181 176.708 174.600 -0.121 0.000 1.033 35 S CA 1.212 59.352 58.200 -0.101 0.000 1.010 35 S CB -0.514 62.638 63.200 -0.080 0.000 0.891 35 S HN 0.277 nan 8.310 nan 0.000 0.442 36 V N 1.877 121.668 119.914 -0.205 0.000 2.407 36 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 36 V C 2.291 178.295 176.094 -0.150 0.000 1.055 36 V CA 2.267 64.444 62.300 -0.206 0.000 1.049 36 V CB -0.946 30.647 31.823 -0.384 0.000 0.662 36 V HN 0.625 nan 8.190 nan 0.000 0.455 37 D N 0.118 120.427 120.400 -0.152 0.000 2.149 37 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 37 D C 2.163 178.421 176.300 -0.071 0.000 0.990 37 D CA 1.445 55.386 54.000 -0.099 0.000 0.839 37 D CB -0.088 40.660 40.800 -0.086 0.000 0.948 37 D HN 0.391 nan 8.370 nan 0.000 0.460 38 K N -0.112 120.246 120.400 -0.070 0.000 2.057 38 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 38 K C 1.667 178.237 176.600 -0.050 0.000 1.049 38 K CA 1.391 57.646 56.287 -0.052 0.000 0.931 38 K CB -0.062 32.409 32.500 -0.048 0.000 0.714 38 K HN 0.245 nan 8.250 nan 0.000 0.440 39 D N 0.963 121.330 120.400 -0.056 0.000 2.149 39 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 39 D C 1.960 178.227 176.300 -0.056 0.000 0.972 39 D CA 0.833 54.803 54.000 -0.050 0.000 0.835 39 D CB -0.076 40.697 40.800 -0.045 0.000 0.966 39 D HN 0.113 nan 8.370 nan 0.000 0.476 40 L N 0.429 121.617 121.223 -0.059 0.000 2.093 40 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 40 L C 2.560 179.393 176.870 -0.063 0.000 1.085 40 L CA 0.928 55.733 54.840 -0.058 0.000 0.755 40 L CB -0.198 41.832 42.059 -0.048 0.000 0.904 40 L HN -0.067 nan 8.230 nan 0.000 0.435 41 R N -0.695 119.775 120.500 -0.049 0.000 2.105 41 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 41 R C 2.243 178.509 176.300 -0.057 0.000 1.135 41 R CA 1.791 57.866 56.100 -0.041 0.000 0.967 41 R CB -0.607 29.676 30.300 -0.028 0.000 0.861 41 R HN 0.353 nan 8.270 nan 0.000 0.442 42 T N 1.545 116.064 114.554 -0.059 0.000 2.708 42 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 42 T C 1.770 176.416 174.700 -0.090 0.000 1.037 42 T CA 0.821 62.884 62.100 -0.061 0.000 1.146 42 T CB -0.028 68.810 68.868 -0.050 0.000 0.865 42 T HN 0.042 nan 8.240 nan 0.000 0.435 43 L N 1.178 122.335 121.223 -0.110 0.000 2.093 43 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 43 L C 2.415 179.118 176.870 -0.280 0.000 1.085 43 L CA 1.712 56.458 54.840 -0.157 0.000 0.755 43 L CB -1.230 40.746 42.059 -0.139 0.000 0.904 43 L HN 0.430 nan 8.230 nan 0.000 0.435 44 E N -0.327 119.696 120.200 -0.296 0.000 2.150 44 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 44 E C 2.171 178.587 176.600 -0.306 0.000 0.985 44 E CA 0.938 57.042 56.400 -0.493 0.000 0.814 44 E CB -0.193 29.407 29.700 -0.166 0.000 0.752 44 E HN 0.539 nan 8.360 nan 0.000 0.466 45 G N 0.899 109.612 108.800 -0.144 0.000 2.421 45 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 45 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 45 G C 1.559 176.414 174.900 -0.074 0.000 1.143 45 G CA 0.279 45.340 45.100 -0.065 0.000 0.784 45 G HN 0.103 nan 8.290 nan 0.000 0.541 46 I N 0.310 120.811 120.570 -0.116 0.000 2.277 46 I HA -0.017 4.153 4.170 -0.000 0.000 0.243 46 I C 2.081 178.141 176.117 -0.095 0.000 1.094 46 I CA 0.507 61.753 61.300 -0.090 0.000 1.393 46 I CB 0.011 37.958 38.000 -0.089 0.000 1.078 46 I HN 0.033 nan 8.210 nan 0.000 0.417 47 L N -0.441 120.664 121.223 -0.196 0.000 2.446 47 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 47 L C 0.780 177.675 176.870 0.042 0.000 1.116 47 L CA 1.023 55.777 54.840 -0.143 0.000 0.844 47 L CB -1.273 40.650 42.059 -0.226 0.000 0.970 47 L HN 0.204 nan 8.230 nan 0.000 0.457 48 Y N 0.000 120.298 120.300 -0.004 0.000 0.000 48 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 48 Y CA 0.000 58.098 58.100 -0.004 0.000 0.000 48 Y CB 0.000 38.457 38.460 -0.005 0.000 0.000 48 Y HN 0.000 nan 8.280 nan 0.000 0.000