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 1v55_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.214 175.328 -0.191 0.000 0.993 2 H CA 0.000 55.865 56.048 -0.305 0.000 1.023 2 H CB 0.000 29.655 29.762 -0.178 0.000 1.292 3 Y N 0.661 121.254 120.300 0.487 0.000 2.298 3 Y HA 0.258 4.808 4.550 0.000 0.000 0.329 3 Y C 1.384 177.262 175.900 -0.037 0.000 1.293 3 Y CA -0.315 57.872 58.100 0.145 0.000 1.388 3 Y CB 0.388 38.934 38.460 0.144 0.000 1.309 3 Y HN 0.322 nan 8.280 nan 0.000 0.544 4 E N 1.438 121.726 120.200 0.147 0.000 2.390 4 E HA 0.138 4.488 4.350 0.000 0.000 0.261 4 E C -0.764 175.830 176.600 -0.011 0.000 1.076 4 E CA -0.004 56.407 56.400 0.018 0.000 0.905 4 E CB 0.717 30.417 29.700 0.001 0.000 0.984 4 E HN 0.659 nan 8.360 nan 0.000 0.427 5 E N -0.530 119.638 120.200 -0.054 0.000 2.392 5 E HA 0.637 4.987 4.350 0.000 0.000 0.269 5 E C -0.336 176.231 176.600 -0.054 0.000 0.924 5 E CA -0.847 55.519 56.400 -0.057 0.000 0.784 5 E CB 2.075 31.724 29.700 -0.085 0.000 1.292 5 E HN 0.639 nan 8.360 nan 0.000 0.447 6 G N 1.166 109.937 108.800 -0.049 0.000 2.603 6 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 6 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 6 G C -2.897 171.971 174.900 -0.055 0.000 1.286 6 G CA -1.337 43.735 45.100 -0.047 0.000 0.871 6 G HN 0.353 nan 8.290 nan 0.000 0.568 7 P HA 0.337 nan 4.420 nan 0.000 0.262 7 P C 1.156 178.411 177.300 -0.074 0.000 1.182 7 P CA 2.311 65.377 63.100 -0.056 0.000 0.761 7 P CB 0.525 32.199 31.700 -0.042 0.000 0.795 8 G N 2.795 111.533 108.800 -0.102 0.000 2.184 8 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 8 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 8 G C 0.951 175.754 174.900 -0.162 0.000 0.975 8 G CA 0.121 45.138 45.100 -0.139 0.000 0.642 8 G HN 0.525 nan 8.290 nan 0.000 0.536 9 K N 0.236 120.556 120.400 -0.134 0.000 2.380 9 K HA 0.109 4.429 4.320 0.000 0.000 0.198 9 K C 1.186 177.707 176.600 -0.131 0.000 1.070 9 K CA 0.607 56.821 56.287 -0.121 0.000 1.040 9 K CB 0.255 32.709 32.500 -0.076 0.000 0.903 9 K HN 0.597 nan 8.250 nan 0.000 0.549 10 N N 1.780 120.395 118.700 -0.141 0.000 2.376 10 N HA 0.081 4.821 4.740 0.000 0.000 0.249 10 N C 0.129 175.529 175.510 -0.183 0.000 1.140 10 N CA -0.295 52.679 53.050 -0.125 0.000 0.870 10 N CB -0.432 38.009 38.487 -0.078 0.000 1.124 10 N HN 0.208 nan 8.380 nan 0.000 0.505 11 I N -4.291 116.109 120.570 -0.284 0.000 2.865 11 I HA 0.517 4.687 4.170 0.000 0.000 0.302 11 I C -1.925 173.959 176.117 -0.388 0.000 1.140 11 I CA -2.126 58.921 61.300 -0.420 0.000 1.021 11 I CB 2.234 39.715 38.000 -0.865 0.000 1.233 11 I HN -0.344 nan 8.210 nan 0.000 0.427 12 P HA 0.090 nan 4.420 nan 0.000 0.241 12 P C -0.253 177.022 177.300 -0.043 0.000 1.191 12 P CA 0.719 63.749 63.100 -0.117 0.000 0.771 12 P CB -0.185 31.502 31.700 -0.021 0.000 0.929 13 F N -1.757 118.119 119.950 -0.122 0.000 2.579 13 F HA 0.741 5.268 4.527 0.000 0.000 0.324 13 F C 0.067 175.814 175.800 -0.088 0.000 1.058 13 F CA -1.749 56.182 58.000 -0.116 0.000 0.944 13 F CB 0.767 39.670 39.000 -0.162 0.000 1.245 13 F HN -0.371 nan 8.300 nan 0.000 0.477 14 S N 0.325 116.078 115.700 0.088 0.000 2.554 14 S HA 0.528 4.998 4.470 0.000 0.000 0.278 14 S C 0.086 174.731 174.600 0.074 0.000 1.242 14 S CA -0.301 57.902 58.200 0.005 0.000 1.051 14 S CB 1.183 64.391 63.200 0.013 0.000 0.986 14 S HN 1.104 nan 8.310 nan 0.000 0.502 15 V N 2.501 122.411 119.914 -0.006 0.000 2.988 15 V HA 0.473 4.593 4.120 0.000 0.000 0.356 15 V C 1.181 177.261 176.094 -0.024 0.000 1.380 15 V CA -0.160 62.148 62.300 0.015 0.000 1.184 15 V CB 0.004 31.828 31.823 0.003 0.000 1.204 15 V HN 0.725 nan 8.190 nan 0.000 0.530 16 E N 1.992 122.181 120.200 -0.018 0.000 2.051 16 E HA -0.083 4.267 4.350 0.000 0.000 0.192 16 E C 1.049 177.637 176.600 -0.020 0.000 0.991 16 E CA 1.253 57.641 56.400 -0.019 0.000 0.799 16 E CB 0.072 29.767 29.700 -0.008 0.000 0.748 16 E HN 0.760 nan 8.360 nan 0.000 0.449 17 N N -0.275 118.416 118.700 -0.014 0.000 2.443 17 N HA 0.030 4.770 4.740 0.000 0.000 0.269 17 N C 0.263 175.713 175.510 -0.100 0.000 0.985 17 N CA -0.115 52.922 53.050 -0.021 0.000 0.921 17 N CB 1.067 39.584 38.487 0.050 0.000 1.195 17 N HN 0.099 nan 8.380 nan 0.000 0.492 18 K N 2.452 122.684 120.400 -0.280 0.000 2.280 18 K HA -0.051 4.269 4.320 0.000 0.000 0.202 18 K C 0.759 177.022 176.600 -0.562 0.000 1.047 18 K CA 0.898 56.897 56.287 -0.481 0.000 0.942 18 K CB 0.026 32.105 32.500 -0.701 0.000 0.739 18 K HN 0.519 nan 8.250 nan 0.000 0.457 19 W N 0.855 122.169 121.300 0.024 0.000 2.539 19 W HA 0.208 4.868 4.660 0.000 0.000 0.281 19 W C 2.554 179.086 176.519 0.022 0.000 1.220 19 W CA -0.551 56.807 57.345 0.020 0.000 1.332 19 W CB 0.082 29.552 29.460 0.016 0.000 1.095 19 W HN -0.088 nan 8.180 nan 0.000 0.571 20 R N 0.921 121.529 120.500 0.180 0.000 2.075 20 R HA -0.136 4.204 4.340 0.000 0.000 0.232 20 R C 2.068 178.412 176.300 0.073 0.000 1.126 20 R CA 1.217 57.387 56.100 0.117 0.000 0.963 20 R CB -1.040 29.312 30.300 0.087 0.000 0.858 20 R HN 0.267 nan 8.270 nan 0.000 0.435 21 L N 1.122 122.365 121.223 0.035 0.000 2.046 21 L HA -0.165 4.175 4.340 0.000 0.000 0.208 21 L C 2.251 179.127 176.870 0.011 0.000 1.077 21 L CA 1.495 56.345 54.840 0.017 0.000 0.747 21 L CB -0.714 41.342 42.059 -0.005 0.000 0.896 21 L HN 0.156 nan 8.230 nan 0.000 0.432 22 L N -0.148 121.090 121.223 0.024 0.000 2.046 22 L HA -0.110 4.230 4.340 0.000 0.000 0.208 22 L C 2.487 179.413 176.870 0.093 0.000 1.077 22 L CA 2.059 56.938 54.840 0.066 0.000 0.747 22 L CB -1.019 41.126 42.059 0.143 0.000 0.896 22 L HN 0.305 nan 8.230 nan 0.000 0.432 23 A N -0.881 122.002 122.820 0.104 0.000 1.902 23 A HA -0.197 4.123 4.320 0.000 0.000 0.217 23 A C 2.211 179.832 177.584 0.062 0.000 1.181 23 A CA 1.996 54.086 52.037 0.089 0.000 0.623 23 A CB -0.497 18.556 19.000 0.089 0.000 0.818 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 M N -0.796 118.825 119.600 0.035 0.000 2.065 24 M HA -0.149 4.331 4.480 0.000 0.000 0.259 24 M C 2.375 178.667 176.300 -0.013 0.000 1.069 24 M CA 1.738 57.032 55.300 -0.009 0.000 1.110 24 M CB -1.259 31.302 32.600 -0.065 0.000 1.328 24 M HN 0.453 nan 8.290 nan 0.000 0.405 25 M N -1.118 118.476 119.600 -0.010 0.000 2.213 25 M HA -0.161 4.319 4.480 0.000 0.000 0.263 25 M C 2.085 178.540 176.300 0.258 0.000 1.062 25 M CA 1.433 56.795 55.300 0.102 0.000 1.105 25 M CB -0.749 31.935 32.600 0.139 0.000 1.385 25 M HN 0.280 nan 8.290 nan 0.000 0.417 26 T N 1.168 115.820 114.554 0.163 0.000 2.777 26 T HA -0.023 4.327 4.350 0.000 0.000 0.266 26 T C 1.793 176.575 174.700 0.136 0.000 1.040 26 T CA 1.032 63.222 62.100 0.151 0.000 1.141 26 T CB -0.136 68.795 68.868 0.104 0.000 0.868 26 T HN 0.298 nan 8.240 nan 0.000 0.444 27 L N -0.352 120.934 121.223 0.105 0.000 2.027 27 L HA 0.024 4.364 4.340 0.000 0.000 0.206 27 L C 2.203 179.122 176.870 0.082 0.000 1.074 27 L CA 1.206 56.093 54.840 0.077 0.000 0.745 27 L CB -0.621 41.473 42.059 0.057 0.000 0.898 27 L HN 0.205 nan 8.230 nan 0.000 0.433 28 F N 0.921 120.809 119.950 -0.103 0.000 2.010 28 F HA -0.277 4.250 4.527 0.000 0.000 0.296 28 F C 2.266 177.951 175.800 -0.191 0.000 1.146 28 F CA 1.743 59.603 58.000 -0.233 0.000 1.181 28 F CB -0.589 38.136 39.000 -0.459 0.000 0.965 28 F HN -0.160 nan 8.300 nan 0.000 0.480 29 F N 0.289 120.280 119.950 0.067 0.000 2.234 29 F HA -0.017 4.510 4.527 0.000 0.000 0.299 29 F C 2.626 178.433 175.800 0.012 0.000 1.087 29 F CA 0.997 58.980 58.000 -0.027 0.000 1.340 29 F CB -1.236 37.798 39.000 0.055 0.000 1.031 29 F HN 0.123 nan 8.300 nan 0.000 0.500 30 G N -0.182 108.743 108.800 0.209 0.000 2.402 30 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 30 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 30 G C 1.767 176.757 174.900 0.149 0.000 1.162 30 G CA 1.019 46.226 45.100 0.179 0.000 0.777 30 G HN 0.431 nan 8.290 nan 0.000 0.539 31 S N 0.802 116.529 115.700 0.046 0.000 2.368 31 S HA 0.012 4.482 4.470 0.000 0.000 0.225 31 S C 2.479 177.081 174.600 0.003 0.000 1.030 31 S CA 1.549 59.744 58.200 -0.009 0.000 0.999 31 S CB -0.929 62.229 63.200 -0.069 0.000 0.844 31 S HN 0.436 nan 8.310 nan 0.000 0.459 32 G N 0.695 109.473 108.800 -0.035 0.000 2.421 32 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 32 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 32 G C 1.212 176.187 174.900 0.125 0.000 1.171 32 G CA 0.775 45.865 45.100 -0.016 0.000 0.775 32 G HN 0.500 nan 8.290 nan 0.000 0.543 33 F N 2.264 122.263 119.950 0.083 0.000 2.234 33 F HA 0.150 4.677 4.527 0.000 0.000 0.299 33 F C 2.714 178.702 175.800 0.313 0.000 1.087 33 F CA 1.121 59.226 58.000 0.174 0.000 1.340 33 F CB -0.031 39.069 39.000 0.165 0.000 1.031 33 F HN 0.220 nan 8.300 nan 0.000 0.500 34 A N 0.031 123.046 122.820 0.326 0.000 1.930 34 A HA 0.095 4.415 4.320 0.000 0.000 0.215 34 A C 2.413 180.257 177.584 0.433 0.000 1.176 34 A CA 1.141 53.429 52.037 0.417 0.000 0.632 34 A CB -1.410 17.792 19.000 0.337 0.000 0.819 34 A HN 0.422 nan 8.150 nan 0.000 0.445 35 A N 0.828 123.766 122.820 0.197 0.000 1.896 35 A HA -0.180 4.140 4.320 0.000 0.000 0.220 35 A C 0.265 177.910 177.584 0.100 0.000 1.206 35 A CA 2.327 54.439 52.037 0.125 0.000 0.647 35 A CB -1.899 17.110 19.000 0.016 0.000 0.828 35 A HN 0.451 nan 8.150 nan 0.000 0.455 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.073 178.222 177.300 -0.250 0.000 1.150 36 P CA 1.114 64.080 63.100 -0.222 0.000 0.837 36 P CB -0.196 31.232 31.700 -0.452 0.000 0.786 37 F N -2.262 117.646 119.950 -0.069 0.000 2.134 37 F HA -0.122 4.405 4.527 0.000 0.000 0.299 37 F C 1.995 177.675 175.800 -0.200 0.000 1.097 37 F CA 1.211 59.121 58.000 -0.151 0.000 1.264 37 F CB -1.198 37.682 39.000 -0.200 0.000 1.001 37 F HN -0.156 nan 8.300 nan 0.000 0.479 38 F N -0.244 119.783 119.950 0.129 0.000 2.325 38 F HA -0.052 4.475 4.527 0.000 0.000 0.299 38 F C 2.173 178.010 175.800 0.062 0.000 1.090 38 F CA 0.782 58.833 58.000 0.084 0.000 1.392 38 F CB -0.719 38.318 39.000 0.061 0.000 1.053 38 F HN -0.087 nan 8.300 nan 0.000 0.521 39 I N -1.189 119.475 120.570 0.157 0.000 2.353 39 I HA -0.205 3.965 4.170 0.000 0.000 0.248 39 I C 2.223 178.397 176.117 0.095 0.000 1.119 39 I CA 0.607 61.970 61.300 0.105 0.000 1.417 39 I CB -0.454 37.563 38.000 0.028 0.000 1.078 39 I HN -0.113 nan 8.210 nan 0.000 0.421 40 V N 1.089 121.009 119.914 0.010 0.000 2.343 40 V HA -0.292 3.828 4.120 0.000 0.000 0.247 40 V C 2.666 178.760 176.094 0.000 0.000 1.051 40 V CA 2.020 64.308 62.300 -0.021 0.000 1.036 40 V CB -0.755 31.020 31.823 -0.080 0.000 0.654 40 V HN 0.434 nan 8.190 nan 0.000 0.451 41 R N -0.391 120.106 120.500 -0.004 0.000 2.083 41 R HA -0.265 4.075 4.340 0.000 0.000 0.237 41 R C 2.400 178.729 176.300 0.049 0.000 1.137 41 R CA 2.388 58.481 56.100 -0.013 0.000 0.951 41 R CB -0.536 29.717 30.300 -0.079 0.000 0.851 41 R HN 0.725 nan 8.270 nan 0.000 0.434 42 H N 0.316 119.396 119.070 0.017 0.000 2.319 42 H HA -0.121 4.435 4.556 0.000 0.000 0.297 42 H C 2.000 177.333 175.328 0.008 0.000 1.097 42 H CA 2.255 58.320 56.048 0.028 0.000 1.285 42 H CB 0.001 29.788 29.762 0.043 0.000 1.368 42 H HN 0.233 nan 8.280 nan 0.000 0.495 43 Q N 0.078 119.845 119.800 -0.055 0.000 2.119 43 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 43 Q C 2.684 178.617 176.000 -0.111 0.000 0.972 43 Q CA 1.209 56.941 55.803 -0.118 0.000 0.847 43 Q CB -0.101 28.629 28.738 -0.014 0.000 0.903 43 Q HN 0.552 nan 8.270 nan 0.000 0.433 44 L N -0.118 121.062 121.223 -0.071 0.000 2.156 44 L HA -0.091 4.249 4.340 0.000 0.000 0.208 44 L C 2.092 178.922 176.870 -0.067 0.000 1.095 44 L CA 0.582 55.387 54.840 -0.058 0.000 0.770 44 L CB -0.254 41.781 42.059 -0.040 0.000 0.914 44 L HN 0.144 nan 8.230 nan 0.000 0.439 45 L N -0.714 120.459 121.223 -0.083 0.000 2.554 45 L HA -0.052 4.288 4.340 0.000 0.000 0.226 45 L C 2.178 178.985 176.870 -0.105 0.000 1.137 45 L CA 0.461 55.256 54.840 -0.075 0.000 0.863 45 L CB -0.201 41.832 42.059 -0.044 0.000 0.985 45 L HN 0.194 nan 8.230 nan 0.000 0.451 46 K N 0.099 120.400 120.400 -0.165 0.000 2.167 46 K HA 0.027 4.346 4.320 0.000 0.000 0.203 46 K C 0.610 177.157 176.600 -0.088 0.000 1.052 46 K CA 0.686 56.879 56.287 -0.157 0.000 0.956 46 K CB 0.374 32.740 32.500 -0.223 0.000 0.735 46 K HN 0.046 nan 8.250 nan 0.000 0.451 47 K N 0.000 120.354 120.400 -0.076 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543