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 1arq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 K N 2.141 122.559 120.400 0.031 0.000 3.006 2 K HA 0.425 4.834 4.320 0.149 0.000 0.265 2 K C 0.895 177.497 176.600 0.003 0.000 1.279 2 K CA 1.160 57.455 56.287 0.014 0.000 1.229 2 K CB -0.878 31.618 32.500 -0.008 0.000 1.555 2 K HN 0.468 nan 8.250 nan 0.000 0.300 3 G N 1.355 110.161 108.800 0.009 0.000 4.655 3 G HA2 -0.338 3.712 3.960 0.149 0.000 0.220 3 G HA3 -0.338 3.712 3.960 0.149 0.000 0.220 3 G C 0.303 175.204 174.900 0.002 0.000 1.403 3 G CA 0.380 45.483 45.100 0.005 0.000 0.931 3 G HN 0.497 nan 8.290 nan 0.000 0.654 4 M N 2.084 121.682 119.600 -0.004 0.000 3.213 4 M HA 0.679 5.249 4.480 0.149 0.000 0.275 4 M C -0.003 176.293 176.300 -0.007 0.000 1.424 4 M CA -0.048 55.248 55.300 -0.007 0.000 1.561 4 M CB -0.398 32.194 32.600 -0.013 0.000 1.109 4 M HN 0.145 nan 8.290 nan 0.000 0.552 5 S N 3.444 119.145 115.700 0.002 0.000 3.716 5 S HA 0.140 4.700 4.470 0.149 0.000 0.254 5 S C 0.113 174.715 174.600 0.003 0.000 1.209 5 S CA 0.034 58.239 58.200 0.008 0.000 1.026 5 S CB -0.717 62.494 63.200 0.018 0.000 1.625 5 S HN 0.550 nan 8.310 nan 0.000 0.500 6 K N 2.960 123.356 120.400 -0.006 0.000 2.419 6 K HA 0.262 4.672 4.320 0.149 0.000 0.244 6 K C -0.172 176.420 176.600 -0.014 0.000 1.045 6 K CA -0.608 55.672 56.287 -0.010 0.000 1.004 6 K CB 0.649 33.138 32.500 -0.018 0.000 1.376 6 K HN 0.325 nan 8.250 nan 0.000 0.460 7 M N 2.660 122.258 119.600 -0.002 0.000 3.994 7 M HA -0.093 4.477 4.480 0.149 0.000 0.157 7 M C -2.586 173.722 176.300 0.013 0.000 1.524 7 M CA -0.033 55.270 55.300 0.005 0.000 1.081 7 M CB -0.990 31.604 32.600 -0.011 0.000 1.342 7 M HN 0.323 nan 8.290 nan 0.000 0.250 8 P HA -0.024 nan 4.420 nan 0.000 0.259 8 P C -0.451 176.896 177.300 0.079 0.000 1.155 8 P CA 0.798 63.943 63.100 0.074 0.000 0.759 8 P CB 0.269 32.036 31.700 0.111 0.000 0.753 9 Q N 3.448 123.261 119.800 0.023 0.000 2.333 9 Q HA 0.535 4.965 4.340 0.149 0.000 0.267 9 Q C -1.002 174.981 176.000 -0.030 0.000 1.012 9 Q CA -0.772 54.954 55.803 -0.128 0.000 0.824 9 Q CB 1.441 30.075 28.738 -0.173 0.000 1.290 9 Q HN 0.429 nan 8.270 nan 0.000 0.449 10 F N -0.538 119.400 119.950 -0.019 0.000 2.493 10 F HA 0.482 5.108 4.527 0.164 0.000 0.329 10 F C -0.307 175.464 175.800 -0.049 0.000 1.126 10 F CA -1.209 56.779 58.000 -0.021 0.000 0.937 10 F CB 1.414 40.411 39.000 -0.005 0.000 1.146 10 F HN 0.534 nan 8.300 nan 0.000 0.442 11 N N 5.250 123.977 118.700 0.045 0.000 2.558 11 N HA 0.299 5.129 4.740 0.149 0.000 0.233 11 N C -1.169 174.352 175.510 0.019 0.000 1.038 11 N CA -0.461 52.570 53.050 -0.032 0.000 0.934 11 N CB 0.703 39.165 38.487 -0.041 0.000 1.175 11 N HN 0.774 nan 8.380 nan 0.000 0.512 12 L N 2.272 123.486 121.223 -0.015 0.000 2.379 12 L HA 0.648 5.077 4.340 0.149 0.000 0.269 12 L C -0.083 176.668 176.870 -0.198 0.000 1.084 12 L CA -0.576 54.227 54.840 -0.061 0.000 0.802 12 L CB 0.909 42.938 42.059 -0.049 0.000 1.175 12 L HN 0.311 nan 8.230 nan 0.000 0.448 13 R N 1.606 122.052 120.500 -0.090 0.000 2.502 13 R HA 0.538 4.968 4.340 0.149 0.000 0.300 13 R C -2.095 174.349 176.300 0.239 0.000 0.984 13 R CA -0.620 55.475 56.100 -0.008 0.000 0.882 13 R CB 0.468 30.789 30.300 0.035 0.000 1.180 13 R HN 0.749 nan 8.270 nan 0.000 0.444 14 W N 2.375 123.689 121.300 0.024 0.000 2.781 14 W HA 0.495 5.144 4.660 -0.018 0.000 0.345 14 W C -1.951 174.575 176.519 0.013 0.000 1.085 14 W CA -2.522 54.834 57.345 0.019 0.000 1.198 14 W CB 0.591 30.064 29.460 0.020 0.000 1.423 14 W HN 0.399 nan 8.180 nan 0.000 0.532 15 P HA -0.004 nan 4.420 nan 0.000 0.265 15 P C 1.024 178.399 177.300 0.125 0.000 1.187 15 P CA 0.116 63.288 63.100 0.121 0.000 0.766 15 P CB 0.959 32.698 31.700 0.064 0.000 0.820 16 R N 1.814 122.365 120.500 0.085 0.000 2.117 16 R HA -0.217 4.213 4.340 0.149 0.000 0.243 16 R C 1.456 177.800 176.300 0.073 0.000 1.143 16 R CA 1.819 57.963 56.100 0.073 0.000 0.968 16 R CB -0.018 30.311 30.300 0.048 0.000 0.863 16 R HN 0.439 nan 8.270 nan 0.000 0.444 17 E N -0.475 119.761 120.200 0.060 0.000 2.150 17 E HA -0.111 4.329 4.350 0.149 0.000 0.193 17 E C 1.900 178.535 176.600 0.058 0.000 0.985 17 E CA 1.095 57.523 56.400 0.047 0.000 0.814 17 E CB -0.011 29.706 29.700 0.028 0.000 0.752 17 E HN 0.115 nan 8.360 nan 0.000 0.466 18 V N 1.087 121.048 119.914 0.077 0.000 2.244 18 V HA -0.238 3.972 4.120 0.149 0.000 0.244 18 V C 2.257 178.457 176.094 0.176 0.000 1.042 18 V CA 1.873 64.225 62.300 0.086 0.000 1.006 18 V CB -0.729 31.119 31.823 0.042 0.000 0.641 18 V HN 0.316 nan 8.190 nan 0.000 0.446 19 L N -1.029 120.349 121.223 0.258 0.000 2.141 19 L HA -0.058 4.372 4.340 0.149 0.000 0.209 19 L C 1.886 178.832 176.870 0.127 0.000 1.094 19 L CA 1.897 56.887 54.840 0.250 0.000 0.763 19 L CB -1.181 40.994 42.059 0.193 0.000 0.908 19 L HN 0.161 nan 8.230 nan 0.000 0.437 20 D N 0.561 121.017 120.400 0.093 0.000 2.097 20 D HA -0.136 4.594 4.640 0.149 0.000 0.197 20 D C 2.202 178.533 176.300 0.052 0.000 0.984 20 D CA 1.668 55.703 54.000 0.058 0.000 0.826 20 D CB -0.193 40.634 40.800 0.046 0.000 0.973 20 D HN 0.386 nan 8.370 nan 0.000 0.460 21 L N 0.397 121.654 121.223 0.055 0.000 2.240 21 L HA -0.048 4.381 4.340 0.149 0.000 0.211 21 L C 2.088 178.988 176.870 0.049 0.000 1.106 21 L CA 0.720 55.585 54.840 0.042 0.000 0.793 21 L CB 0.040 42.118 42.059 0.031 0.000 0.927 21 L HN -0.171 nan 8.230 nan 0.000 0.446 22 V N -0.047 119.913 119.914 0.077 0.000 2.332 22 V HA -0.326 3.884 4.120 0.149 0.000 0.248 22 V C 2.685 178.820 176.094 0.068 0.000 1.055 22 V CA 2.106 64.460 62.300 0.091 0.000 1.038 22 V CB -0.692 31.231 31.823 0.167 0.000 0.651 22 V HN 0.458 nan 8.190 nan 0.000 0.450 23 R N 0.041 120.577 120.500 0.060 0.000 2.096 23 R HA -0.203 4.227 4.340 0.149 0.000 0.240 23 R C 2.425 178.742 176.300 0.029 0.000 1.139 23 R CA 1.831 57.954 56.100 0.038 0.000 0.952 23 R CB -0.355 29.963 30.300 0.029 0.000 0.854 23 R HN 0.526 nan 8.270 nan 0.000 0.436 24 K N -0.036 120.381 120.400 0.029 0.000 2.026 24 K HA -0.091 4.318 4.320 0.149 0.000 0.208 24 K C 2.067 178.679 176.600 0.021 0.000 1.048 24 K CA 1.517 57.816 56.287 0.021 0.000 0.929 24 K CB -0.086 32.426 32.500 0.020 0.000 0.713 24 K HN 0.018 nan 8.250 nan 0.000 0.439 25 V N 1.280 121.209 119.914 0.025 0.000 2.453 25 V HA -0.170 4.040 4.120 0.149 0.000 0.247 25 V C 2.297 178.406 176.094 0.025 0.000 1.048 25 V CA 1.876 64.190 62.300 0.023 0.000 1.049 25 V CB -0.649 31.189 31.823 0.024 0.000 0.672 25 V HN 0.327 nan 8.190 nan 0.000 0.457 26 A N -0.388 122.451 122.820 0.031 0.000 2.015 26 A HA -0.167 4.242 4.320 0.149 0.000 0.219 26 A C 2.184 179.781 177.584 0.022 0.000 1.163 26 A CA 1.441 53.497 52.037 0.031 0.000 0.646 26 A CB -0.336 18.687 19.000 0.039 0.000 0.806 26 A HN 0.616 nan 8.150 nan 0.000 0.448 27 E N -0.599 119.612 120.200 0.019 0.000 2.107 27 E HA -0.170 4.269 4.350 0.149 0.000 0.191 27 E C 1.977 178.585 176.600 0.012 0.000 0.982 27 E CA 0.926 57.334 56.400 0.013 0.000 0.809 27 E CB -0.114 29.593 29.700 0.011 0.000 0.756 27 E HN 0.816 nan 8.360 nan 0.000 0.459 28 E N 1.466 121.674 120.200 0.014 0.000 2.058 28 E HA -0.245 4.195 4.350 0.149 0.000 0.194 28 E C 1.727 178.335 176.600 0.013 0.000 0.997 28 E CA 1.873 58.281 56.400 0.012 0.000 0.801 28 E CB 0.018 29.725 29.700 0.012 0.000 0.746 28 E HN 0.247 nan 8.360 nan 0.000 0.450 29 N N -0.911 117.798 118.700 0.016 0.000 2.333 29 N HA 0.021 4.850 4.740 0.149 0.000 0.178 29 N C 1.087 176.607 175.510 0.016 0.000 1.018 29 N CA 1.073 54.133 53.050 0.017 0.000 0.882 29 N CB 0.156 38.655 38.487 0.020 0.000 0.984 29 N HN 0.244 nan 8.380 nan 0.000 0.434 30 G N -0.544 108.265 108.800 0.015 0.000 2.226 30 G HA2 -0.208 3.842 3.960 0.149 0.000 0.176 30 G HA3 -0.208 3.842 3.960 0.149 0.000 0.176 30 G C -0.515 174.392 174.900 0.013 0.000 1.042 30 G CA -0.405 44.703 45.100 0.012 0.000 0.732 30 G HN 0.404 nan 8.290 nan 0.000 0.494 31 R N -0.246 120.264 120.500 0.017 0.000 2.832 31 R HA 0.599 5.028 4.340 0.149 0.000 0.271 31 R C 1.394 177.700 176.300 0.010 0.000 0.996 31 R CA -0.140 55.969 56.100 0.016 0.000 0.977 31 R CB 1.117 31.435 30.300 0.030 0.000 1.168 31 R HN 0.397 nan 8.270 nan 0.000 0.482 32 S N 0.539 116.239 115.700 -0.000 0.000 2.942 32 S HA 0.013 4.572 4.470 0.149 0.000 0.244 32 S C 1.274 175.867 174.600 -0.012 0.000 1.011 32 S CA -0.044 58.149 58.200 -0.012 0.000 1.102 32 S CB -0.634 62.550 63.200 -0.027 0.000 0.812 32 S HN 0.548 nan 8.310 nan 0.000 0.486 33 V N 0.287 120.204 119.914 0.005 0.000 0.540 33 V HA -0.515 3.695 4.120 0.149 0.000 0.092 33 V C 2.323 178.428 176.094 0.018 0.000 2.123 33 V CA 2.313 64.622 62.300 0.015 0.000 3.520 33 V CB -2.198 29.626 31.823 0.002 0.000 0.812 33 V HN 0.709 nan 8.190 nan 0.000 0.847 34 N N -0.155 118.536 118.700 -0.015 0.000 2.137 34 N HA -0.180 4.650 4.740 0.149 0.000 0.190 34 N C 1.751 177.273 175.510 0.018 0.000 1.017 34 N CA 2.134 55.173 53.050 -0.019 0.000 0.859 34 N CB -0.167 38.276 38.487 -0.074 0.000 1.002 34 N HN 0.712 nan 8.380 nan 0.000 0.428 35 S N -0.634 115.067 115.700 0.002 0.000 2.414 35 S HA -0.023 4.537 4.470 0.149 0.000 0.227 35 S C 1.702 176.372 174.600 0.116 0.000 1.022 35 S CA 0.585 58.804 58.200 0.030 0.000 0.958 35 S CB -0.440 62.751 63.200 -0.014 0.000 0.797 35 S HN 0.401 nan 8.310 nan 0.000 0.493 36 E N 0.972 121.223 120.200 0.084 0.000 2.047 36 E HA -0.098 4.342 4.350 0.149 0.000 0.191 36 E C 1.996 178.662 176.600 0.109 0.000 0.987 36 E CA 1.193 57.645 56.400 0.087 0.000 0.799 36 E CB -0.293 29.445 29.700 0.062 0.000 0.752 36 E HN 0.620 nan 8.360 nan 0.000 0.449 37 I N 0.533 121.179 120.570 0.127 0.000 2.208 37 I HA -0.293 3.967 4.170 0.149 0.000 0.245 37 I C 2.517 178.721 176.117 0.145 0.000 1.097 37 I CA 1.302 62.690 61.300 0.147 0.000 1.363 37 I CB -0.520 37.586 38.000 0.176 0.000 1.051 37 I HN 0.188 nan 8.210 nan 0.000 0.413 38 Y N 2.546 122.866 120.300 0.034 0.000 2.030 38 Y HA -0.427 4.211 4.550 0.147 0.000 0.274 38 Y C 2.731 178.628 175.900 -0.005 0.000 1.153 38 Y CA 2.494 60.610 58.100 0.025 0.000 1.115 38 Y CB -0.449 38.035 38.460 0.039 0.000 0.969 38 Y HN 0.319 nan 8.280 nan 0.000 0.488 39 Q N -0.041 119.851 119.800 0.153 0.000 2.167 39 Q HA -0.130 4.300 4.340 0.149 0.000 0.202 39 Q C 1.823 177.783 176.000 -0.067 0.000 0.970 39 Q CA 1.504 57.315 55.803 0.014 0.000 0.855 39 Q CB -0.500 28.299 28.738 0.102 0.000 0.911 39 Q HN 0.237 nan 8.270 nan 0.000 0.438 40 R N 0.483 120.958 120.500 -0.041 0.000 2.092 40 R HA 0.027 4.457 4.340 0.149 0.000 0.231 40 R C 2.286 178.492 176.300 -0.157 0.000 1.119 40 R CA 1.216 57.278 56.100 -0.064 0.000 0.970 40 R CB -1.041 29.247 30.300 -0.019 0.000 0.864 40 R HN 0.304 nan 8.270 nan 0.000 0.440 41 V N 1.414 121.181 119.914 -0.244 0.000 2.427 41 V HA -0.209 4.001 4.120 0.149 0.000 0.248 41 V C 2.459 178.116 176.094 -0.728 0.000 1.051 41 V CA 1.547 63.535 62.300 -0.520 0.000 1.048 41 V CB -0.442 31.068 31.823 -0.521 0.000 0.666 41 V HN 0.237 nan 8.190 nan 0.000 0.456 42 M N -0.394 118.929 119.600 -0.461 0.000 2.159 42 M HA -0.204 4.365 4.480 0.149 0.000 0.263 42 M C 2.288 178.557 176.300 -0.051 0.000 1.063 42 M CA 1.946 57.119 55.300 -0.212 0.000 1.110 42 M CB -0.539 31.930 32.600 -0.218 0.000 1.374 42 M HN 0.445 nan 8.290 nan 0.000 0.411 43 E N 0.329 120.477 120.200 -0.086 0.000 2.118 43 E HA -0.169 4.270 4.350 0.149 0.000 0.195 43 E C 1.799 178.393 176.600 -0.010 0.000 0.992 43 E CA 1.638 58.019 56.400 -0.032 0.000 0.804 43 E CB 0.162 29.840 29.700 -0.038 0.000 0.741 43 E HN 0.399 nan 8.360 nan 0.000 0.458 44 S N 0.307 115.971 115.700 -0.060 0.000 2.356 44 S HA -0.119 4.441 4.470 0.149 0.000 0.223 44 S C 1.448 176.154 174.600 0.177 0.000 1.032 44 S CA 1.055 59.253 58.200 -0.004 0.000 1.005 44 S CB -0.372 62.756 63.200 -0.121 0.000 0.867 44 S HN 0.312 nan 8.310 nan 0.000 0.449 45 F N 2.179 122.102 119.950 -0.044 0.000 2.529 45 F HA 0.037 4.658 4.527 0.155 0.000 0.297 45 F C 1.948 177.726 175.800 -0.036 0.000 1.114 45 F CA 0.110 58.084 58.000 -0.045 0.000 1.467 45 F CB -0.788 38.175 39.000 -0.062 0.000 1.096 45 F HN 0.041 nan 8.300 nan 0.000 0.586 46 K N 0.614 121.106 120.400 0.152 0.000 2.211 46 K HA -0.156 4.253 4.320 0.149 0.000 0.204 46 K C 1.071 177.700 176.600 0.048 0.000 1.047 46 K CA 0.995 57.325 56.287 0.072 0.000 0.935 46 K CB -0.271 32.257 32.500 0.046 0.000 0.728 46 K HN 0.112 nan 8.250 nan 0.000 0.452 47 K N 2.173 122.609 120.400 0.061 0.000 2.965 47 K HA 0.034 4.444 4.320 0.149 0.000 0.216 47 K C -0.650 175.967 176.600 0.028 0.000 1.164 47 K CA -0.161 56.148 56.287 0.036 0.000 1.153 47 K CB 0.224 32.746 32.500 0.037 0.000 1.045 47 K HN 0.127 nan 8.250 nan 0.000 0.460 48 E N 0.105 120.306 120.200 0.002 0.000 2.604 48 E HA -0.006 4.433 4.350 0.149 0.000 0.267 48 E C 0.810 177.365 176.600 -0.075 0.000 0.970 48 E CA 1.248 57.601 56.400 -0.078 0.000 0.956 48 E CB 0.253 29.857 29.700 -0.160 0.000 0.939 48 E HN 0.336 nan 8.360 nan 0.000 0.465 49 G N 3.965 112.701 108.800 -0.106 0.000 4.257 49 G HA2 -0.346 3.704 3.960 0.149 0.000 0.270 49 G HA3 -0.346 3.704 3.960 0.149 0.000 0.270 49 G C 0.397 175.281 174.900 -0.027 0.000 1.717 49 G CA 0.170 45.227 45.100 -0.071 0.000 1.170 49 G HN 0.617 nan 8.290 nan 0.000 0.642 50 R N 2.443 122.937 120.500 -0.011 0.000 4.390 50 R HA 0.502 4.932 4.340 0.149 0.000 0.229 50 R C 1.259 177.572 176.300 0.022 0.000 1.674 50 R CA -0.075 56.028 56.100 0.005 0.000 1.526 50 R CB -1.310 28.990 30.300 -0.001 0.000 1.418 50 R HN 0.826 nan 8.270 nan 0.000 0.790 51 I N -1.149 119.450 120.570 0.047 0.000 2.880 51 I HA 0.194 4.454 4.170 0.149 0.000 0.296 51 I C 1.117 177.266 176.117 0.052 0.000 1.220 51 I CA 0.974 62.323 61.300 0.082 0.000 1.435 51 I CB 0.496 38.605 38.000 0.182 0.000 1.339 51 I HN 0.540 nan 8.210 nan 0.000 0.583 52 G N 3.446 112.275 108.800 0.048 0.000 3.206 52 G HA2 -0.149 3.901 3.960 0.149 0.000 0.217 52 G HA3 -0.149 3.901 3.960 0.149 0.000 0.217 52 G C 0.182 175.092 174.900 0.017 0.000 1.350 52 G CA 0.379 45.493 45.100 0.025 0.000 0.836 52 G HN 1.630 nan 8.290 nan 0.000 0.548 53 A N 0.000 122.829 122.820 0.015 0.000 0.000 53 A HA 0.000 4.410 4.320 0.149 0.000 0.000 53 A CA 0.000 52.042 52.037 0.009 0.000 0.000 53 A CB 0.000 19.003 19.000 0.005 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000