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 2jyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMAAHSADL KCPTPGCDGS GHITGNYASH RSLSGCPRAK KSGLRV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.403 115.300 115.700 0.004 0.000 2.421 2 S HA 0.018 4.490 4.470 0.004 0.000 0.224 2 S C 0.414 175.017 174.600 0.005 0.000 1.035 2 S CA 1.211 59.413 58.200 0.004 0.000 0.953 2 S CB 0.560 63.761 63.200 0.003 0.000 0.810 2 S HN 0.238 8.550 8.310 0.004 0.000 0.497 3 M N 3.555 123.158 119.600 0.006 0.000 2.006 3 M HA 0.219 4.705 4.480 0.009 0.000 0.314 3 M C -2.257 174.050 176.300 0.012 0.000 0.926 3 M CA -0.220 55.085 55.300 0.008 0.000 0.906 3 M CB 0.769 33.372 32.600 0.006 0.000 1.422 3 M HN -0.422 7.871 8.290 0.005 0.000 0.397 4 A N 6.228 129.056 122.820 0.014 0.000 3.337 4 A HA 0.459 4.788 4.320 0.016 0.000 0.173 4 A C -1.138 176.461 177.584 0.025 0.000 1.986 4 A CA -1.324 50.722 52.037 0.016 0.000 0.954 4 A CB 1.068 20.075 19.000 0.011 0.000 1.899 4 A HN 0.267 8.426 8.150 0.015 0.000 0.732 5 A N -2.501 120.337 122.820 0.031 0.000 2.470 5 A HA 0.327 4.679 4.320 0.054 0.000 0.271 5 A C -0.200 177.440 177.584 0.094 0.000 1.269 5 A CA -0.912 51.157 52.037 0.054 0.000 0.828 5 A CB 1.439 20.465 19.000 0.043 0.000 1.374 5 A HN -0.358 7.805 8.150 0.021 0.000 0.454 6 H N -0.452 118.615 119.070 -0.005 0.000 2.457 6 H HA -0.236 4.317 4.556 -0.005 0.000 0.294 6 H C 0.548 175.872 175.328 -0.007 0.000 1.064 6 H CA 1.706 57.751 56.048 -0.005 0.000 1.330 6 H CB -0.123 29.636 29.762 -0.005 0.000 1.395 6 H HN 0.426 8.814 8.280 0.180 0.000 0.541 7 S N -0.511 115.161 115.700 -0.047 0.000 2.768 7 S HA 0.026 4.377 4.470 -0.199 0.000 0.246 7 S C -0.963 173.596 174.600 -0.067 0.000 1.006 7 S CA -0.292 57.844 58.200 -0.107 0.000 1.075 7 S CB -0.606 62.556 63.200 -0.063 0.000 0.786 7 S HN -0.141 8.161 8.310 0.033 0.028 0.468 8 A N 1.775 124.567 122.820 -0.047 0.000 6.082 8 A HA -0.413 3.902 4.320 -0.008 0.000 0.269 8 A C -1.395 176.179 177.584 -0.017 0.000 2.078 8 A CA 1.148 53.169 52.037 -0.025 0.000 0.711 8 A CB -0.950 18.027 19.000 -0.037 0.000 1.114 8 A HN -0.534 7.461 8.150 -0.041 0.131 0.371 9 D N -0.719 119.671 120.400 -0.016 0.000 2.690 9 D HA 0.120 4.752 4.640 -0.014 0.000 0.236 9 D C -0.256 176.028 176.300 -0.027 0.000 1.218 9 D CA 0.202 54.193 54.000 -0.016 0.000 0.829 9 D CB -0.707 40.087 40.800 -0.010 0.000 1.009 9 D HN 0.168 8.528 8.370 -0.017 0.000 0.482 10 L N -4.004 117.199 121.223 -0.034 0.000 2.354 10 L HA 0.074 4.391 4.340 -0.038 0.000 0.212 10 L C -0.054 176.783 176.870 -0.056 0.000 1.091 10 L CA 0.369 55.184 54.840 -0.042 0.000 0.828 10 L CB 0.312 42.346 42.059 -0.042 0.000 0.973 10 L HN -0.707 7.382 8.230 -0.033 0.121 0.461 11 K N -5.183 115.185 120.400 -0.054 0.000 2.318 11 K HA 0.408 4.662 4.320 -0.110 0.000 0.265 11 K C -1.588 174.983 176.600 -0.048 0.000 1.055 11 K CA -1.813 54.431 56.287 -0.072 0.000 0.896 11 K CB 2.482 34.945 32.500 -0.062 0.000 1.479 11 K HN -0.840 7.386 8.250 -0.041 0.000 0.449 12 C N -3.901 115.372 119.300 -0.045 0.000 2.347 12 C HA 0.513 5.086 4.460 0.018 -0.103 0.366 12 C C -1.141 173.864 174.990 0.026 0.000 1.241 12 C CA -2.816 56.211 59.018 0.015 0.000 2.360 12 C CB -0.909 26.888 27.740 0.096 0.000 2.290 12 C HN 0.268 8.451 8.230 -0.079 0.000 0.587 13 P HA -0.172 4.265 4.420 0.029 0.000 0.215 13 P C -0.008 177.308 177.300 0.027 0.000 1.153 13 P CA 1.429 64.545 63.100 0.027 0.000 0.853 13 P CB 0.381 32.093 31.700 0.020 0.000 0.788 14 T N 0.997 115.569 114.554 0.030 0.000 2.793 14 T HA -0.032 4.329 4.350 0.018 0.000 0.289 14 T C -1.041 173.674 174.700 0.025 0.000 0.956 14 T CA -0.324 61.791 62.100 0.025 0.000 1.177 14 T CB -0.570 68.315 68.868 0.028 0.000 0.897 14 T HN -0.219 8.043 8.240 0.037 0.000 0.533 15 P HA -0.040 4.392 4.420 0.020 0.000 0.219 15 P C -0.030 177.280 177.300 0.016 0.000 1.150 15 P CA 1.237 64.348 63.100 0.019 0.000 0.814 15 P CB 0.542 32.253 31.700 0.018 0.000 0.787 16 G N -2.272 106.538 108.800 0.016 0.000 2.511 16 G HA2 -0.095 3.873 3.960 0.012 0.000 0.217 16 G HA3 -0.095 4.145 3.960 0.013 -0.272 0.217 16 G C -0.485 174.427 174.900 0.019 0.000 1.133 16 G CA 0.168 45.277 45.100 0.015 0.000 0.792 16 G HN -0.272 8.027 8.290 0.015 0.000 0.539 17 C N -0.570 118.747 119.300 0.028 0.000 2.422 17 C HA 0.288 4.772 4.460 0.040 0.000 0.364 17 C C -0.013 174.992 174.990 0.024 0.000 1.251 17 C CA -1.842 57.202 59.018 0.043 0.000 2.441 17 C CB 1.618 29.406 27.740 0.081 0.000 2.393 17 C HN -0.359 7.747 8.230 0.028 0.140 0.606 18 D N 1.802 122.207 120.400 0.010 0.000 2.463 18 D HA -0.050 4.574 4.640 -0.026 0.000 0.237 18 D C 0.253 176.486 176.300 -0.112 0.000 1.013 18 D CA 1.146 55.126 54.000 -0.034 0.000 0.910 18 D CB 1.807 42.591 40.800 -0.027 0.000 1.080 18 D HN 0.541 8.929 8.370 0.030 0.000 0.498 19 G N -0.980 107.691 108.800 -0.215 0.000 2.367 19 G HA2 -0.239 3.037 3.960 -1.140 0.000 0.181 19 G HA3 -0.239 3.468 3.960 -0.420 0.000 0.181 19 G C -1.547 172.955 174.900 -0.663 0.000 1.000 19 G CA -0.297 44.426 45.100 -0.629 0.000 0.693 19 G HN -0.417 7.812 8.290 -0.102 0.000 0.480 20 S N 3.008 118.564 115.700 -0.240 0.000 2.525 20 S HA 0.001 4.414 4.470 -0.094 0.000 0.278 20 S C -0.440 174.200 174.600 0.067 0.000 1.234 20 S CA 1.392 59.544 58.200 -0.079 0.000 1.058 20 S CB 0.674 63.860 63.200 -0.024 0.000 0.983 20 S HN -0.402 8.313 8.310 -0.148 -0.493 0.495 21 G N 3.945 112.847 108.800 0.171 0.000 2.627 21 G HA2 -0.323 3.788 3.960 0.253 0.000 0.214 21 G HA3 -0.323 3.752 3.960 0.192 0.000 0.214 21 G C -2.900 172.238 174.900 0.397 0.000 1.331 21 G CA -0.255 45.000 45.100 0.258 0.000 0.891 21 G HN 0.415 8.681 8.290 0.162 0.121 0.539 22 H N -1.130 118.049 119.070 0.183 0.000 3.064 22 H HA 0.656 5.500 4.556 -0.044 -0.315 0.352 22 H C -0.424 174.931 175.328 0.044 0.000 1.260 22 H CA -1.155 54.947 56.048 0.091 0.000 1.160 22 H CB 4.092 33.974 29.762 0.200 0.000 1.879 22 H HN -0.190 8.258 8.280 0.280 0.000 0.544 23 I N 0.485 121.111 120.570 0.092 0.000 2.454 23 I HA -0.229 3.970 4.170 0.049 0.000 0.254 23 I C 1.171 177.351 176.117 0.104 0.000 1.156 23 I CA 1.154 62.492 61.300 0.064 0.000 1.433 23 I CB 0.110 38.116 38.000 0.012 0.000 1.082 23 I HN 0.321 8.533 8.210 0.004 0.000 0.432 24 T N -0.001 114.658 114.554 0.177 0.000 2.614 24 T HA -0.203 4.206 4.350 0.100 0.000 0.263 24 T C 0.849 175.610 174.700 0.102 0.000 1.055 24 T CA 2.407 64.595 62.100 0.147 0.000 1.162 24 T CB 0.451 69.451 68.868 0.220 0.000 0.863 24 T HN -0.065 8.299 8.240 0.261 0.033 0.414 25 G N 0.075 108.962 108.800 0.144 0.000 2.270 25 G HA2 -0.300 3.729 3.960 0.115 0.000 0.224 25 G HA3 -0.300 3.690 3.960 0.051 0.000 0.224 25 G C -1.108 173.779 174.900 -0.022 0.000 1.079 25 G CA 0.155 45.301 45.100 0.077 0.000 0.807 25 G HN 0.263 8.708 8.290 0.258 0.000 0.492 26 N N -3.335 115.301 118.700 -0.108 0.000 2.081 26 N HA 0.132 4.704 4.740 -0.280 0.000 0.230 26 N C -1.549 173.526 175.510 -0.725 0.000 1.351 26 N CA 0.251 53.040 53.050 -0.435 0.000 0.840 26 N CB 1.978 40.097 38.487 -0.613 0.000 1.189 26 N HN 0.314 8.716 8.380 0.037 0.000 0.503 27 Y N -1.701 118.549 120.300 -0.083 0.000 2.805 27 Y HA 0.198 4.718 4.550 -0.050 0.000 0.323 27 Y C -0.443 175.499 175.900 0.070 0.000 1.279 27 Y CA -1.198 56.870 58.100 -0.053 0.000 1.103 27 Y CB 0.758 39.092 38.460 -0.211 0.000 1.324 27 Y HN -0.890 7.432 8.280 0.071 0.000 0.498 28 A N -0.292 122.695 122.820 0.279 0.000 1.942 28 A HA 0.220 4.630 4.320 0.149 0.000 0.209 28 A C -0.913 176.793 177.584 0.204 0.000 1.214 28 A CA 0.825 52.973 52.037 0.185 0.000 0.686 28 A CB 0.412 19.482 19.000 0.116 0.000 0.871 28 A HN 0.428 8.765 8.150 0.312 0.000 0.460 29 S N -5.242 110.608 115.700 0.251 0.000 2.636 29 S HA 0.421 5.220 4.470 0.127 -0.253 0.268 29 S C -1.562 173.140 174.600 0.171 0.000 1.159 29 S CA -0.678 57.602 58.200 0.134 0.000 0.815 29 S CB 2.857 66.053 63.200 -0.008 0.000 1.130 29 S HN -0.761 7.726 8.310 0.294 0.000 0.471 30 H N -0.584 118.456 119.070 -0.050 0.000 2.942 30 H HA 0.450 4.990 4.556 -0.027 0.000 0.316 30 H C -2.094 173.180 175.328 -0.091 0.000 1.323 30 H CA -0.696 55.278 56.048 -0.124 0.000 1.144 30 H CB 2.743 32.230 29.762 -0.458 0.000 1.866 30 H HN 0.922 8.763 8.280 -0.553 0.108 0.545 31 R N -2.088 118.428 120.500 0.027 0.000 2.563 31 R HA 0.305 4.593 4.340 -0.086 0.000 0.443 31 R C -1.451 174.882 176.300 0.055 0.000 0.956 31 R CA -0.422 55.672 56.100 -0.011 0.000 1.141 31 R CB 1.183 31.470 30.300 -0.022 0.000 1.553 31 R HN 0.397 8.733 8.270 0.109 0.000 0.577 32 S N -1.624 114.156 115.700 0.132 0.000 2.671 32 S HA 0.319 4.817 4.470 0.047 0.000 0.277 32 S C -0.536 174.080 174.600 0.027 0.000 1.165 32 S CA -1.130 57.106 58.200 0.060 0.000 0.822 32 S CB 3.351 66.561 63.200 0.016 0.000 1.150 32 S HN -0.622 7.844 8.310 0.261 0.000 0.479 33 L N 0.825 122.038 121.223 -0.017 0.000 2.610 33 L HA -0.119 4.182 4.340 -0.066 0.000 0.232 33 L C 0.342 177.147 176.870 -0.108 0.000 1.149 33 L CA 1.391 56.196 54.840 -0.058 0.000 0.872 33 L CB 0.226 42.268 42.059 -0.030 0.000 0.992 33 L HN 0.917 9.144 8.230 -0.005 0.000 0.447 34 S N -4.026 111.611 115.700 -0.104 0.000 2.461 34 S HA -0.172 4.255 4.470 -0.071 0.000 0.228 34 S C 0.445 174.944 174.600 -0.169 0.000 1.005 34 S CA 1.154 59.297 58.200 -0.096 0.000 0.942 34 S CB 0.074 63.245 63.200 -0.049 0.000 0.776 34 S HN -0.174 8.010 8.310 -0.074 0.082 0.514 35 G N 0.266 108.821 108.800 -0.408 0.000 3.062 35 G HA2 0.203 3.945 3.960 -0.364 0.000 0.228 35 G HA3 0.203 3.383 3.960 -1.300 0.000 0.228 35 G C -1.582 172.559 174.900 -1.265 0.000 1.094 35 G CA -0.531 44.049 45.100 -0.868 0.000 0.782 35 G HN -0.695 7.334 8.290 -0.375 0.036 0.541 36 C N 2.735 121.473 119.300 -0.938 0.000 2.616 36 C HA 0.124 4.163 4.460 -0.701 0.000 0.402 36 C C -0.008 174.821 174.990 -0.268 0.000 1.436 36 C CA -1.079 57.605 59.018 -0.558 0.000 1.521 36 C CB -1.671 25.960 27.740 -0.181 0.000 2.413 36 C HN -0.288 7.463 8.230 -0.621 0.107 0.617 37 P HA -0.066 4.361 4.420 -0.037 -0.030 0.236 37 P C -0.322 176.970 177.300 -0.012 0.000 1.177 37 P CA 1.509 64.586 63.100 -0.039 0.000 0.773 37 P CB 0.210 31.925 31.700 0.026 0.000 0.878 38 R N -3.312 117.183 120.500 -0.009 0.000 2.613 38 R HA 0.263 4.605 4.340 0.004 0.000 0.361 38 R C -1.220 175.076 176.300 -0.006 0.000 1.072 38 R CA -1.939 54.163 56.100 0.003 0.000 1.089 38 R CB -0.073 30.239 30.300 0.021 0.000 1.343 38 R HN 0.054 8.248 8.270 -0.017 0.066 0.571 39 A N 1.154 123.957 122.820 -0.029 0.000 2.507 39 A HA -0.159 4.148 4.320 -0.022 0.000 0.281 39 A C -0.612 176.963 177.584 -0.015 0.000 1.154 39 A CA 0.764 52.783 52.037 -0.030 0.000 0.828 39 A CB -0.930 18.038 19.000 -0.053 0.000 1.069 39 A HN -0.608 7.340 8.150 -0.048 0.174 0.522 40 K N -0.619 119.777 120.400 -0.007 0.000 3.012 40 K HA -0.441 3.879 4.320 -0.001 0.000 0.259 40 K C -0.611 175.987 176.600 -0.002 0.000 0.989 40 K CA 0.901 57.185 56.287 -0.004 0.000 0.728 40 K CB -2.847 29.650 32.500 -0.005 0.000 1.260 40 K HN 0.231 8.479 8.250 -0.004 0.000 0.480 41 K N 0.361 120.760 120.400 -0.001 0.000 2.333 41 K HA -0.047 4.272 4.320 -0.000 0.000 0.241 41 K C -0.067 176.535 176.600 0.003 0.000 1.193 41 K CA -0.589 55.699 56.287 0.001 0.000 1.142 41 K CB -0.968 31.532 32.500 0.002 0.000 1.731 41 K HN -0.318 7.804 8.250 -0.001 0.127 0.344 42 S N 0.280 115.981 115.700 0.003 0.000 2.557 42 S HA -0.381 4.091 4.470 0.003 0.000 0.240 42 S C 0.286 174.888 174.600 0.004 0.000 1.210 42 S CA 2.670 60.872 58.200 0.003 0.000 2.526 42 S CB -1.433 61.769 63.200 0.004 0.000 1.373 42 S HN 0.222 8.486 8.310 0.001 0.047 0.497 43 G N 2.075 110.878 108.800 0.006 0.000 3.213 43 G HA2 0.167 4.131 3.960 0.006 0.000 0.263 43 G HA3 0.167 4.132 3.960 0.008 0.000 0.263 43 G C -0.437 174.467 174.900 0.007 0.000 0.829 43 G CA -0.474 44.630 45.100 0.007 0.000 1.983 43 G HN 0.063 8.294 8.290 0.006 0.063 0.616 44 L N -3.143 118.084 121.223 0.006 0.000 2.209 44 L HA 0.233 4.577 4.340 0.007 0.000 0.207 44 L C -0.077 176.797 176.870 0.007 0.000 1.094 44 L CA 0.744 55.587 54.840 0.006 0.000 0.790 44 L CB 0.575 42.636 42.059 0.003 0.000 0.932 44 L HN -0.536 7.640 8.230 0.005 0.056 0.447 45 R N -2.137 118.367 120.500 0.007 0.000 2.518 45 R HA 0.192 4.537 4.340 0.009 0.000 0.296 45 R C -1.617 174.687 176.300 0.007 0.000 1.080 45 R CA -0.371 55.733 56.100 0.007 0.000 0.922 45 R CB 1.841 32.145 30.300 0.006 0.000 1.184 45 R HN -0.243 8.031 8.270 0.006 0.000 0.445 46 V N 0.000 119.919 119.914 0.008 0.000 2.409 46 V HA 0.000 4.124 4.120 0.006 0.000 0.244 46 V CA 0.000 62.304 62.300 0.007 0.000 1.235 46 V CB 0.000 31.827 31.823 0.007 0.000 1.184 46 V HN 0.000 8.195 8.190 0.009 0.000 0.556