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 1q2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPLSQETFSD LWKLLKKWKM RRNQFWVKVQ RG 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 P HA 0.000 4.431 4.420 0.019 0.000 0.216 1 P C 0.000 177.267 177.300 -0.056 0.000 1.155 1 P CA 0.000 63.137 63.100 0.062 0.000 0.800 1 P CB 0.000 31.755 31.700 0.092 0.000 0.726 2 P HA 0.219 4.395 4.420 -0.407 0.000 0.276 2 P C -1.300 175.823 177.300 -0.295 0.000 1.264 2 P CA 0.218 63.159 63.100 -0.265 0.000 0.769 2 P CB 0.066 31.651 31.700 -0.192 0.000 0.840 3 L N 2.563 123.507 121.223 -0.466 0.000 3.490 3 L HA 0.031 4.042 4.340 -0.548 0.000 0.238 3 L C -2.606 173.712 176.870 -0.920 0.000 0.998 3 L CA 0.749 55.137 54.840 -0.753 0.000 1.044 3 L CB 2.365 43.846 42.059 -0.962 0.000 1.618 3 L HN -0.002 7.894 8.230 -0.556 0.000 0.438 4 S N 3.899 119.173 115.700 -0.709 0.000 2.652 4 S HA 0.291 5.016 4.470 0.307 -0.071 0.273 4 S C -2.160 172.514 174.600 0.123 0.000 1.172 4 S CA -0.085 58.086 58.200 -0.049 0.000 1.009 4 S CB 1.916 65.216 63.200 0.168 0.000 1.094 4 S HN -0.151 7.814 8.310 -0.576 0.000 0.471 5 Q N 6.217 126.321 119.800 0.507 0.000 1.678 5 Q HA 0.084 4.553 4.340 0.214 0.000 0.146 5 Q C -1.364 174.804 176.000 0.280 0.000 0.446 5 Q CA 1.087 57.111 55.803 0.368 0.000 0.743 5 Q CB 1.298 30.287 28.738 0.417 0.000 0.832 5 Q HN 0.389 9.218 8.270 0.932 0.000 0.227 6 E N -1.559 118.781 120.200 0.232 0.000 3.167 6 E HA 0.314 4.708 4.350 0.074 0.000 0.210 6 E C -1.170 175.398 176.600 -0.053 0.000 1.004 6 E CA -0.189 56.253 56.400 0.069 0.000 1.256 6 E CB 1.146 30.866 29.700 0.033 0.000 1.193 6 E HN -0.006 8.535 8.360 0.302 0.000 0.448 7 T N -1.091 113.422 114.554 -0.068 0.000 3.498 7 T HA 0.019 4.248 4.350 -0.202 0.000 0.118 7 T C -0.523 174.075 174.700 -0.170 0.000 0.639 7 T CA 0.766 62.699 62.100 -0.280 0.000 0.726 7 T CB -0.048 68.430 68.868 -0.650 0.000 0.861 7 T HN -0.485 7.801 8.240 0.172 0.057 0.232 8 F N 1.368 121.278 119.950 -0.066 0.000 2.346 8 F HA 0.012 4.239 4.527 -0.501 0.000 0.301 8 F C 1.392 176.871 175.800 -0.535 0.000 1.070 8 F CA 0.909 58.785 58.000 -0.206 0.000 1.407 8 F CB -1.361 37.878 39.000 0.399 0.000 1.072 8 F HN -0.119 7.283 8.300 -1.497 0.000 0.543 9 S N -1.864 114.071 115.700 0.392 0.000 2.461 9 S HA -0.300 4.524 4.470 0.590 0.000 0.228 9 S C 1.785 176.357 174.600 -0.046 0.000 1.005 9 S CA 1.968 60.330 58.200 0.269 0.000 0.942 9 S CB -0.472 62.938 63.200 0.351 0.000 0.776 9 S HN -0.343 8.380 8.310 0.669 -0.011 0.514 10 D N 0.790 121.115 120.400 -0.125 0.000 2.263 10 D HA -0.137 4.466 4.640 -0.062 0.000 0.208 10 D C 1.125 177.299 176.300 -0.210 0.000 0.971 10 D CA 2.431 56.352 54.000 -0.131 0.000 0.867 10 D CB 0.161 40.888 40.800 -0.121 0.000 0.929 10 D HN 0.224 8.359 8.370 -0.093 0.179 0.492 11 L N -4.010 116.937 121.223 -0.460 0.000 2.242 11 L HA 0.041 4.245 4.340 -0.226 0.000 0.202 11 L C 2.065 178.802 176.870 -0.222 0.000 1.217 11 L CA 0.704 55.279 54.840 -0.442 0.000 1.714 11 L CB -1.492 40.109 42.059 -0.764 0.000 1.482 11 L HN -0.890 6.791 8.230 -0.680 0.142 0.853 12 W N -2.771 118.580 121.300 0.084 0.000 1.890 12 W HA -0.582 4.125 4.660 0.079 0.000 0.333 12 W C 2.110 178.622 176.519 -0.012 0.000 1.525 12 W CA 1.404 58.780 57.345 0.052 0.000 1.795 12 W CB -1.773 27.707 29.460 0.034 0.000 1.004 12 W HN 0.130 7.741 8.180 -0.947 0.000 0.497 13 K N -0.580 119.889 120.400 0.114 0.000 2.520 13 K HA -0.312 4.002 4.320 -0.010 0.000 0.197 13 K C 1.066 177.602 176.600 -0.108 0.000 1.044 13 K CA 2.373 58.657 56.287 -0.005 0.000 0.938 13 K CB -0.701 31.788 32.500 -0.018 0.000 0.767 13 K HN 0.681 8.833 8.250 0.047 0.126 0.481 14 L N -4.643 116.577 121.223 -0.004 0.000 2.127 14 L HA -0.009 4.321 4.340 -0.017 0.000 0.203 14 L C 1.509 178.004 176.870 -0.625 0.000 1.080 14 L CA 2.627 57.520 54.840 0.089 0.000 0.768 14 L CB -1.017 41.352 42.059 0.517 0.000 0.924 14 L HN -0.547 7.543 8.230 0.105 0.204 0.444 15 L N -0.850 120.238 121.223 -0.226 0.000 2.353 15 L HA -0.312 3.167 4.340 -1.434 0.000 0.220 15 L C 1.984 178.189 176.870 -1.107 0.000 1.133 15 L CA 2.407 56.846 54.840 -0.669 0.000 0.798 15 L CB -1.195 40.957 42.059 0.156 0.000 0.922 15 L HN 0.016 8.234 8.230 0.140 0.096 0.445 16 K N 0.550 120.480 120.400 -0.783 0.000 2.000 16 K HA -0.459 3.692 4.320 -0.282 0.000 0.218 16 K C 1.574 177.816 176.600 -0.596 0.000 1.053 16 K CA 3.482 59.466 56.287 -0.505 0.000 0.946 16 K CB -0.780 31.515 32.500 -0.342 0.000 0.723 16 K HN -0.486 7.256 8.250 -0.589 0.154 0.446 17 K N -2.261 117.588 120.400 -0.918 0.000 2.228 17 K HA -0.279 3.927 4.320 -0.190 0.000 0.205 17 K C 1.976 178.569 176.600 -0.010 0.000 1.045 17 K CA 2.716 58.737 56.287 -0.443 0.000 0.931 17 K CB -0.419 31.866 32.500 -0.357 0.000 0.727 17 K HN -0.028 7.495 8.250 -1.211 0.000 0.458 18 W N -7.522 113.811 121.300 0.054 0.000 2.975 18 W HA 0.275 4.957 4.660 0.038 0.000 0.316 18 W C 0.179 176.732 176.519 0.056 0.000 1.131 18 W CA -0.514 56.859 57.345 0.047 0.000 1.624 18 W CB 0.720 30.206 29.460 0.044 0.000 1.038 18 W HN -0.619 6.538 8.180 -1.412 0.176 0.571 19 K N 0.259 120.626 120.400 -0.056 0.000 2.358 19 K HA 0.189 4.567 4.320 0.098 0.000 0.200 19 K C 0.089 176.711 176.600 0.037 0.000 1.030 19 K CA -0.518 55.779 56.287 0.017 0.000 1.097 19 K CB 1.036 33.520 32.500 -0.026 0.000 0.862 19 K HN 0.105 7.939 8.250 -0.355 0.203 0.534 20 M N 0.583 120.187 119.600 0.006 0.000 1.660 20 M HA -0.206 4.290 4.480 0.025 0.000 0.087 20 M C 1.050 177.432 176.300 0.136 0.000 1.027 20 M CA 0.756 56.082 55.300 0.044 0.000 0.369 20 M CB 0.064 32.679 32.600 0.024 0.000 0.671 20 M HN 0.030 8.185 8.290 -0.035 0.114 0.199 21 R N -1.970 118.623 120.500 0.155 0.000 2.397 21 R HA -0.289 4.324 4.340 0.455 0.000 0.213 21 R C 1.574 177.965 176.300 0.152 0.000 1.102 21 R CA 1.717 57.972 56.100 0.260 0.000 1.040 21 R CB -0.247 30.174 30.300 0.202 0.000 0.844 21 R HN 0.149 8.484 8.270 0.109 0.000 0.478 22 R N -2.505 118.047 120.500 0.086 0.000 4.556 22 R HA -0.053 4.274 4.340 -0.023 0.000 0.197 22 R C -0.830 175.432 176.300 -0.063 0.000 1.791 22 R CA -0.210 55.896 56.100 0.010 0.000 1.526 22 R CB -2.525 27.807 30.300 0.053 0.000 1.410 22 R HN -0.081 8.089 8.270 0.103 0.162 0.826 23 N N -0.077 118.460 118.700 -0.273 0.000 2.219 23 N HA -0.082 4.528 4.740 -0.217 0.000 0.238 23 N C -0.276 174.903 175.510 -0.553 0.000 1.061 23 N CA 1.405 54.148 53.050 -0.512 0.000 1.162 23 N CB 1.236 38.945 38.487 -1.297 0.000 1.518 23 N HN -0.010 8.108 8.380 -0.333 0.062 0.609 24 Q N -2.078 117.209 119.800 -0.855 0.000 2.102 24 Q HA -0.002 4.153 4.340 -0.308 0.000 0.157 24 Q C 1.199 176.988 176.000 -0.351 0.000 0.620 24 Q CA 0.582 56.102 55.803 -0.472 0.000 0.880 24 Q CB 1.668 30.186 28.738 -0.367 0.000 1.113 24 Q HN -0.344 7.009 8.270 -1.528 0.000 0.320 25 F N 1.692 121.290 119.950 -0.586 0.000 2.335 25 F HA -0.065 4.406 4.527 -0.093 0.000 0.296 25 F C -0.032 175.784 175.800 0.026 0.000 1.091 25 F CA 0.971 58.886 58.000 -0.142 0.000 1.399 25 F CB 1.616 40.688 39.000 0.119 0.000 1.067 25 F HN -0.655 7.375 8.300 -0.775 -0.195 0.520 26 W N -0.874 120.663 121.300 0.395 0.000 2.385 26 W HA 0.287 5.069 4.660 0.203 0.000 0.393 26 W C -1.539 175.039 176.519 0.098 0.000 0.720 26 W CA -2.805 54.693 57.345 0.254 0.000 2.575 26 W CB -1.135 28.483 29.460 0.263 0.000 1.693 26 W HN -0.735 7.089 8.180 -0.593 0.000 0.767 27 V N -3.258 116.628 119.914 -0.045 0.000 2.240 27 V HA 0.226 4.596 4.120 -0.018 -0.261 0.265 27 V C -0.116 175.966 176.094 -0.021 0.000 1.073 27 V CA -2.373 59.890 62.300 -0.062 0.000 0.857 27 V CB -0.218 31.520 31.823 -0.143 0.000 1.114 27 V HN -0.956 7.105 8.190 -0.093 0.073 0.469 28 K N 4.231 124.648 120.400 0.029 0.000 3.261 28 K HA -0.243 4.096 4.320 0.033 0.000 0.272 28 K C -1.160 175.447 176.600 0.012 0.000 1.212 28 K CA 0.589 56.886 56.287 0.018 0.000 0.808 28 K CB -1.543 30.953 32.500 -0.006 0.000 1.344 28 K HN 0.392 8.685 8.250 0.071 0.000 0.517 29 V N -2.424 117.517 119.914 0.044 0.000 3.043 29 V HA -0.011 4.105 4.120 -0.006 0.000 0.357 29 V C -1.065 175.063 176.094 0.056 0.000 1.372 29 V CA 0.424 62.743 62.300 0.033 0.000 1.214 29 V CB 0.158 32.007 31.823 0.043 0.000 1.224 29 V HN -0.089 8.154 8.190 0.089 0.000 0.507 30 Q N 0.112 119.943 119.800 0.051 0.000 2.647 30 Q HA 0.093 4.456 4.340 0.039 0.000 0.283 30 Q C -1.181 174.840 176.000 0.035 0.000 0.943 30 Q CA -0.488 55.343 55.803 0.046 0.000 0.813 30 Q CB 2.619 31.394 28.738 0.061 0.000 1.477 30 Q HN -0.423 7.796 8.270 0.045 0.078 0.393 31 R N 0.230 120.747 120.500 0.028 0.000 2.774 31 R HA 0.034 4.386 4.340 0.020 0.000 0.269 31 R C 0.714 177.029 176.300 0.025 0.000 1.068 31 R CA 0.886 56.999 56.100 0.022 0.000 1.180 31 R CB 0.362 30.673 30.300 0.018 0.000 1.077 31 R HN 0.306 8.592 8.270 0.027 0.000 0.513 32 G N 0.000 108.813 108.800 0.021 0.000 0.000 32 G HA2 0.000 nan 3.960 nan 0.000 0.000 32 G HA3 0.000 3.974 3.960 0.024 0.000 0.000 32 G CA 0.000 45.113 45.100 0.022 0.000 0.000 32 G HN 0.000 8.301 8.290 0.018 0.000 0.000