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 2joo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDCTESG QNLCLCEGSN VCGQGNKCIL GRGDSKNQCV TGEGTPKPQS DATA SEQUENCE H 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 V HA 0.000 4.152 4.120 0.053 0.000 0.244 1 V C 0.000 176.173 176.094 0.131 0.000 1.182 1 V CA 0.000 62.359 62.300 0.098 0.000 1.235 1 V CB 0.000 31.926 31.823 0.172 0.000 1.184 2 V N 3.508 123.474 119.914 0.087 0.000 2.349 2 V HA 0.284 4.484 4.120 0.133 0.000 0.284 2 V C -1.058 175.080 176.094 0.072 0.000 1.014 2 V CA -0.154 62.200 62.300 0.090 0.000 0.826 2 V CB 0.585 32.421 31.823 0.022 0.000 1.009 2 V HN 0.000 8.202 8.190 0.020 0.000 0.431 3 Y N 6.448 126.747 120.300 -0.001 0.000 2.354 3 Y HA 0.554 5.301 4.550 0.003 -0.195 0.322 3 Y C 0.280 176.179 175.900 -0.000 0.000 1.253 3 Y CA -0.849 57.252 58.100 0.001 0.000 1.272 3 Y CB 1.737 40.198 38.460 0.001 0.000 1.255 3 Y HN 0.241 8.768 8.280 0.411 0.000 0.500 4 T N -2.864 111.771 114.554 0.136 0.000 2.716 4 T HA 0.349 4.743 4.350 0.074 0.000 0.286 4 T C -1.894 172.852 174.700 0.076 0.000 1.052 4 T CA -2.733 59.412 62.100 0.076 0.000 1.024 4 T CB 2.737 71.622 68.868 0.029 0.000 1.349 4 T HN 0.270 8.701 8.240 0.131 -0.112 0.525 5 D N 0.164 120.592 120.400 0.048 0.000 2.312 5 D HA 0.365 5.220 4.640 0.050 -0.185 0.248 5 D C 0.447 176.767 176.300 0.033 0.000 1.086 5 D CA 0.011 54.035 54.000 0.041 0.000 0.948 5 D CB 1.905 42.722 40.800 0.028 0.000 1.162 5 D HN 0.036 8.428 8.370 0.038 0.000 0.446 6 C N 0.045 119.364 119.300 0.031 0.000 2.648 6 C HA -0.101 4.374 4.460 0.025 0.000 0.419 6 C C 0.792 175.792 174.990 0.018 0.000 1.352 6 C CA 2.088 61.121 59.018 0.024 0.000 1.816 6 C CB -0.505 27.249 27.740 0.023 0.000 2.598 6 C HN 0.262 8.511 8.230 0.033 0.000 0.598 7 T N 3.640 118.203 114.554 0.015 0.000 3.000 7 T HA 0.043 4.400 4.350 0.012 0.000 0.248 7 T C -0.528 174.178 174.700 0.010 0.000 1.034 7 T CA 1.407 63.515 62.100 0.012 0.000 1.060 7 T CB 0.693 69.568 68.868 0.012 0.000 0.983 7 T HN 0.313 8.561 8.240 0.014 0.000 0.482 8 E N -0.326 119.880 120.200 0.009 0.000 2.336 8 E HA 0.274 4.628 4.350 0.007 0.000 0.267 8 E C -1.569 175.036 176.600 0.008 0.000 0.906 8 E CA -1.044 55.361 56.400 0.008 0.000 0.781 8 E CB 3.208 32.911 29.700 0.006 0.000 1.261 8 E HN -0.156 8.211 8.360 0.010 0.000 0.436 9 S N 0.928 116.633 115.700 0.007 0.000 2.489 9 S HA 0.107 4.712 4.470 0.009 -0.129 0.277 9 S C 0.438 175.042 174.600 0.007 0.000 1.230 9 S CA 0.971 59.175 58.200 0.007 0.000 1.053 9 S CB 0.186 63.390 63.200 0.006 0.000 0.955 9 S HN 0.253 8.567 8.310 0.006 0.000 0.488 10 G N 5.555 114.360 108.800 0.008 0.000 2.229 10 G HA2 -0.329 3.635 3.960 0.007 0.000 0.189 10 G HA3 -0.329 3.634 3.960 0.006 0.000 0.189 10 G C -1.538 173.367 174.900 0.009 0.000 1.000 10 G CA -0.069 45.035 45.100 0.007 0.000 0.663 10 G HN 1.270 9.450 8.290 0.009 0.115 0.493 11 Q N -0.284 119.523 119.800 0.011 0.000 2.221 11 Q HA 0.307 4.888 4.340 0.011 -0.234 0.242 11 Q C -0.489 175.522 176.000 0.019 0.000 0.940 11 Q CA -0.434 55.377 55.803 0.013 0.000 0.896 11 Q CB 2.330 31.075 28.738 0.013 0.000 1.226 11 Q HN -0.795 7.422 8.270 0.011 0.060 0.463 12 N N 1.298 120.013 118.700 0.025 0.000 2.804 12 N HA 0.146 4.905 4.740 0.031 0.000 0.250 12 N C 0.873 176.416 175.510 0.055 0.000 1.024 12 N CA 0.843 53.913 53.050 0.034 0.000 0.995 12 N CB 0.904 39.409 38.487 0.030 0.000 1.690 12 N HN 0.481 8.874 8.380 0.022 0.000 0.515 13 L N 1.710 122.969 121.223 0.061 0.000 3.240 13 L HA 0.061 4.726 4.340 0.148 -0.235 0.241 13 L C -0.809 176.142 176.870 0.134 0.000 1.473 13 L CA 0.519 55.423 54.840 0.108 0.000 1.114 13 L CB -2.200 39.898 42.059 0.065 0.000 1.479 13 L HN -0.094 8.161 8.230 0.042 0.000 0.451 14 C N -3.691 115.696 119.300 0.145 0.000 3.321 14 C HA 0.374 5.010 4.460 0.235 -0.035 0.329 14 C C -2.108 172.954 174.990 0.119 0.000 1.394 14 C CA -3.665 55.443 59.018 0.150 0.000 1.291 14 C CB 2.234 30.019 27.740 0.075 0.000 1.606 14 C HN 0.488 8.708 8.230 0.116 0.080 0.463 15 L N -1.432 119.852 121.223 0.102 0.000 2.363 15 L HA 0.273 4.855 4.340 0.042 -0.217 0.286 15 L C 0.915 177.809 176.870 0.039 0.000 1.106 15 L CA -0.037 54.836 54.840 0.055 0.000 0.859 15 L CB -2.225 39.860 42.059 0.043 0.000 1.223 15 L HN 0.572 8.761 8.230 0.119 0.113 0.446 16 C N 5.785 125.104 119.300 0.031 0.000 3.047 16 C HA -0.068 4.406 4.460 0.024 0.000 0.286 16 C C -0.072 174.927 174.990 0.015 0.000 1.337 16 C CA 0.564 59.596 59.018 0.023 0.000 1.696 16 C CB 1.634 29.387 27.740 0.021 0.000 2.160 16 C HN 0.669 8.917 8.230 0.030 0.000 0.545 17 E N 0.607 120.814 120.200 0.011 0.000 2.044 17 E HA 0.014 4.369 4.350 0.007 0.000 0.282 17 E C 0.556 177.158 176.600 0.004 0.000 1.031 17 E CA -0.400 56.004 56.400 0.007 0.000 0.824 17 E CB 0.005 29.708 29.700 0.005 0.000 1.076 17 E HN -0.154 8.213 8.360 0.011 0.000 0.395 18 G N 8.260 117.063 108.800 0.005 0.000 4.297 18 G HA2 -0.475 3.487 3.960 0.004 0.000 0.359 18 G HA3 -0.475 3.485 3.960 0.000 0.000 0.359 18 G C -0.102 174.799 174.900 0.002 0.000 1.454 18 G CA 2.351 47.452 45.100 0.002 0.000 1.272 18 G HN 0.309 8.602 8.290 0.006 0.000 0.797 19 S N 1.918 117.616 115.700 -0.004 0.000 2.733 19 S HA -0.007 4.460 4.470 -0.006 0.000 0.247 19 S C -0.808 173.782 174.600 -0.017 0.000 1.043 19 S CA -0.423 57.771 58.200 -0.010 0.000 1.066 19 S CB 1.596 64.786 63.200 -0.016 0.000 1.045 19 S HN -0.098 8.193 8.310 -0.005 0.016 0.586 20 N N 4.664 123.358 118.700 -0.010 0.000 2.438 20 N HA -0.091 4.636 4.740 -0.021 0.000 0.267 20 N C -1.388 174.118 175.510 -0.006 0.000 1.222 20 N CA 1.275 54.318 53.050 -0.011 0.000 0.930 20 N CB 0.607 39.092 38.487 -0.004 0.000 1.083 20 N HN 0.205 8.465 8.380 -0.005 0.117 0.476 21 V N 4.817 124.718 119.914 -0.023 0.000 2.313 21 V HA -0.042 4.299 4.120 0.027 -0.205 0.252 21 V C 0.035 176.139 176.094 0.016 0.000 1.112 21 V CA -0.331 61.964 62.300 -0.009 0.000 0.984 21 V CB -0.729 31.035 31.823 -0.098 0.000 1.157 21 V HN 0.168 8.334 8.190 -0.041 0.000 0.493 22 C N 7.805 127.127 119.300 0.036 0.000 2.679 22 C HA -0.183 4.291 4.460 0.022 0.000 0.417 22 C C -0.123 174.898 174.990 0.052 0.000 1.302 22 C CA 2.707 61.746 59.018 0.035 0.000 1.973 22 C CB 1.868 29.627 27.740 0.032 0.000 2.715 22 C HN 0.094 8.349 8.230 0.041 0.000 0.628 23 G N 2.119 110.943 108.800 0.040 0.000 3.340 23 G HA2 0.245 4.244 3.960 0.065 0.000 0.176 23 G HA3 0.245 4.232 3.960 0.044 0.000 0.176 23 G C -2.009 172.911 174.900 0.033 0.000 1.103 23 G CA -0.070 45.058 45.100 0.047 0.000 0.779 23 G HN -0.038 8.269 8.290 0.028 0.000 0.673 24 Q N 0.411 120.228 119.800 0.028 0.000 2.261 24 Q HA 0.005 4.357 4.340 0.021 0.000 0.252 24 Q C 0.693 176.703 176.000 0.016 0.000 0.915 24 Q CA 0.884 56.700 55.803 0.021 0.000 0.915 24 Q CB 0.345 29.095 28.738 0.019 0.000 1.204 24 Q HN 0.122 8.409 8.270 0.029 0.000 0.421 25 G N 3.906 112.714 108.800 0.013 0.000 2.217 25 G HA2 -0.272 3.788 3.960 0.009 0.000 0.246 25 G HA3 -0.272 3.694 3.960 0.009 0.000 0.246 25 G C -0.758 174.148 174.900 0.010 0.000 0.990 25 G CA -0.008 45.098 45.100 0.010 0.000 0.627 25 G HN 0.558 8.856 8.290 0.013 0.000 0.522 26 N N 0.468 119.176 118.700 0.013 0.000 2.381 26 N HA 0.477 5.319 4.740 0.010 -0.096 0.294 26 N C -2.533 172.985 175.510 0.014 0.000 1.216 26 N CA -0.763 52.294 53.050 0.012 0.000 0.803 26 N CB 4.209 42.704 38.487 0.013 0.000 1.372 26 N HN -0.753 7.540 8.380 0.015 0.096 0.500 27 K N 0.472 120.879 120.400 0.013 0.000 2.588 27 K HA 0.292 4.621 4.320 0.015 0.000 0.250 27 K C -2.786 173.822 176.600 0.013 0.000 0.972 27 K CA -0.396 55.898 56.287 0.013 0.000 0.821 27 K CB 3.590 36.096 32.500 0.010 0.000 1.249 27 K HN 0.926 9.183 8.250 0.011 0.000 0.442 28 C N 8.048 127.357 119.300 0.015 0.000 2.452 28 C HA 0.857 5.592 4.460 0.013 -0.267 0.379 28 C C -1.203 173.794 174.990 0.011 0.000 1.275 28 C CA -2.528 56.499 59.018 0.014 0.000 2.056 28 C CB 1.651 29.402 27.740 0.018 0.000 2.506 28 C HN 0.936 9.061 8.230 0.017 0.115 0.560 29 I N 4.020 124.596 120.570 0.010 0.000 2.447 29 I HA 0.483 4.658 4.170 0.008 0.000 0.287 29 I C -1.789 174.333 176.117 0.008 0.000 1.023 29 I CA -2.273 59.032 61.300 0.008 0.000 1.083 29 I CB 1.616 39.620 38.000 0.007 0.000 1.245 29 I HN 0.835 9.050 8.210 0.009 0.000 0.434 30 L N 7.962 129.190 121.223 0.008 0.000 2.270 30 L HA 0.466 4.947 4.340 0.007 -0.136 0.286 30 L C -0.023 176.850 176.870 0.006 0.000 1.059 30 L CA -0.634 54.210 54.840 0.007 0.000 0.839 30 L CB -1.145 40.919 42.059 0.008 0.000 1.221 30 L HN -0.004 8.230 8.230 0.008 0.000 0.431 31 G N 3.188 111.992 108.800 0.005 0.000 3.348 31 G HA2 0.319 4.281 3.960 0.004 0.000 0.180 31 G HA3 0.319 4.369 3.960 0.004 -0.088 0.180 31 G C -0.900 174.003 174.900 0.004 0.000 1.915 31 G CA -0.118 44.984 45.100 0.004 0.000 0.937 31 G HN -0.311 7.889 8.290 0.006 0.093 0.564 32 R N -1.690 118.812 120.500 0.004 0.000 2.734 32 R HA 0.123 4.465 4.340 0.004 0.000 0.271 32 R C -0.709 175.593 176.300 0.003 0.000 1.021 32 R CA -0.752 55.350 56.100 0.003 0.000 0.893 32 R CB 3.127 33.428 30.300 0.003 0.000 1.244 32 R HN -0.351 7.921 8.270 0.004 0.000 0.464 33 G N 2.613 111.414 108.800 0.003 0.000 2.561 33 G HA2 -0.348 3.613 3.960 0.002 0.000 0.289 33 G HA3 -0.348 3.613 3.960 0.002 0.000 0.289 33 G C -0.501 174.401 174.900 0.003 0.000 1.169 33 G CA 1.107 46.208 45.100 0.003 0.000 0.980 33 G HN 0.381 8.673 8.290 0.003 0.000 0.550 34 D N 2.083 122.484 120.400 0.003 0.000 2.348 34 D HA -0.079 4.563 4.640 0.003 0.000 0.211 34 D C 0.470 176.772 176.300 0.003 0.000 0.998 34 D CA 0.642 54.644 54.000 0.003 0.000 0.873 34 D CB 0.122 40.923 40.800 0.002 0.000 0.925 34 D HN 0.235 8.607 8.370 0.002 0.000 0.524 35 S N 0.947 116.649 115.700 0.003 0.000 2.945 35 S HA 0.158 4.630 4.470 0.004 0.000 0.227 35 S C -0.751 173.851 174.600 0.004 0.000 1.353 35 S CA -1.538 56.664 58.200 0.004 0.000 1.236 35 S CB -1.116 62.086 63.200 0.003 0.000 1.069 35 S HN -0.424 7.837 8.310 0.003 0.050 0.509 36 K N -0.538 119.865 120.400 0.004 0.000 2.361 36 K HA 0.070 4.411 4.320 0.005 -0.018 0.194 36 K C -0.424 176.180 176.600 0.006 0.000 1.032 36 K CA -0.624 55.666 56.287 0.005 0.000 1.048 36 K CB 0.333 32.836 32.500 0.005 0.000 0.842 36 K HN -0.594 7.589 8.250 0.004 0.070 0.526 37 N N -2.010 116.694 118.700 0.006 0.000 2.542 37 N HA 0.141 4.995 4.740 0.009 -0.108 0.288 37 N C -1.859 173.656 175.510 0.007 0.000 1.115 37 N CA 0.485 53.540 53.050 0.008 0.000 0.924 37 N CB 2.743 41.236 38.487 0.009 0.000 1.526 37 N HN -0.368 7.972 8.380 0.006 0.043 0.515 38 Q N 5.126 124.931 119.800 0.008 0.000 2.353 38 Q HA 0.294 4.638 4.340 0.007 0.000 0.275 38 Q C -1.888 174.117 176.000 0.008 0.000 1.029 38 Q CA -0.739 55.068 55.803 0.007 0.000 0.848 38 Q CB 4.176 32.918 28.738 0.006 0.000 1.390 38 Q HN 0.054 8.329 8.270 0.009 0.000 0.401 39 C N 7.307 126.611 119.300 0.008 0.000 2.158 39 C HA 0.150 4.727 4.460 0.011 -0.110 0.350 39 C C -0.171 174.823 174.990 0.007 0.000 1.064 39 C CA -0.116 58.907 59.018 0.009 0.000 1.507 39 C CB -1.219 26.526 27.740 0.009 0.000 1.934 39 C HN 0.152 8.654 8.230 0.007 -0.267 0.479 40 V N 6.445 126.363 119.914 0.008 0.000 2.904 40 V HA 0.273 4.396 4.120 0.005 0.000 0.305 40 V C -1.137 174.961 176.094 0.007 0.000 1.067 40 V CA -1.643 60.660 62.300 0.006 0.000 1.044 40 V CB 3.461 35.287 31.823 0.006 0.000 1.050 40 V HN 0.513 8.708 8.190 0.008 0.000 0.475 41 T N 1.190 115.747 114.554 0.006 0.000 2.817 41 T HA 0.296 4.887 4.350 0.007 -0.237 0.293 41 T C -0.101 174.602 174.700 0.006 0.000 0.964 41 T CA -0.865 61.238 62.100 0.006 0.000 1.085 41 T CB 0.680 69.551 68.868 0.005 0.000 0.921 41 T HN -0.024 8.219 8.240 0.005 0.000 0.502 42 G N 3.250 112.054 108.800 0.006 0.000 2.601 42 G HA2 -0.023 3.940 3.960 0.005 0.000 0.080 42 G HA3 -0.023 3.940 3.960 0.006 0.000 0.080 42 G C -3.410 171.494 174.900 0.007 0.000 1.046 42 G CA 0.641 45.744 45.100 0.006 0.000 1.143 42 G HN -0.116 8.074 8.290 0.007 0.104 0.507 43 E N 0.534 120.738 120.200 0.007 0.000 2.265 43 E HA 0.251 4.606 4.350 0.009 0.000 0.262 43 E C -1.257 175.347 176.600 0.008 0.000 0.889 43 E CA -1.455 54.949 56.400 0.008 0.000 0.789 43 E CB 2.099 31.803 29.700 0.006 0.000 1.221 43 E HN 0.001 8.365 8.360 0.006 0.000 0.414 44 G N 2.339 111.145 108.800 0.010 0.000 2.714 44 G HA2 0.240 4.281 3.960 0.009 0.000 0.197 44 G HA3 0.240 4.181 3.960 0.013 0.026 0.197 44 G C -1.380 173.525 174.900 0.009 0.000 1.449 44 G CA -0.361 44.745 45.100 0.010 0.000 1.065 44 G HN -0.076 8.221 8.290 0.012 0.000 0.575 45 T N -0.056 114.504 114.554 0.009 0.000 2.932 45 T HA 0.323 4.676 4.350 0.005 0.000 0.318 45 T C -2.516 172.188 174.700 0.005 0.000 1.265 45 T CA -2.073 60.031 62.100 0.006 0.000 1.036 45 T CB 1.782 70.652 68.868 0.003 0.000 1.209 45 T HN -0.635 7.687 8.240 0.011 -0.075 0.484 46 P HA -0.007 4.411 4.420 -0.004 0.000 0.265 46 P C -1.369 175.924 177.300 -0.013 0.000 1.222 46 P CA -0.186 62.909 63.100 -0.007 0.000 0.767 46 P CB 0.240 31.933 31.700 -0.013 0.000 0.801 47 K N 6.423 126.814 120.400 -0.015 0.000 2.316 47 K HA 0.183 4.498 4.320 -0.008 0.000 0.289 47 K C -1.551 175.032 176.600 -0.029 0.000 1.070 47 K CA -2.439 53.840 56.287 -0.014 0.000 0.928 47 K CB 0.417 32.915 32.500 -0.004 0.000 1.039 47 K HN 0.048 8.292 8.250 -0.011 0.000 0.480 48 P HA 0.048 4.454 4.420 -0.023 0.000 0.268 48 P C -1.285 176.014 177.300 -0.003 0.000 1.204 48 P CA 0.197 63.290 63.100 -0.011 0.000 0.768 48 P CB 0.293 31.994 31.700 0.001 0.000 0.842 49 Q N 0.891 120.686 119.800 -0.007 0.000 2.010 49 Q HA 0.016 4.360 4.340 0.006 0.000 0.215 49 Q C -0.740 175.253 176.000 -0.010 0.000 0.697 49 Q CA 0.072 55.866 55.803 -0.015 0.000 0.855 49 Q CB 0.836 29.538 28.738 -0.059 0.000 1.235 49 Q HN 0.535 8.798 8.270 -0.012 0.000 0.442 50 S N 1.397 117.095 115.700 -0.003 0.000 2.473 50 S HA 0.225 4.674 4.470 -0.035 0.000 0.307 50 S C 0.141 174.810 174.600 0.115 0.000 1.094 50 S CA -0.423 57.780 58.200 0.006 0.000 1.070 50 S CB 0.794 63.974 63.200 -0.034 0.000 1.019 50 S HN -0.354 7.945 8.310 -0.019 0.000 0.480 51 H N 0.000 119.053 119.070 -0.028 0.000 2.539 51 H HA 0.000 4.542 4.556 -0.023 0.000 0.296 51 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 51 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 51 H HN 0.000 8.306 8.280 0.043 0.000 0.496