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 1s8k_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQcQSVRDcQ QYcLTPDRcS YGTcYcKTT 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 T HA 0.000 4.304 4.350 -0.077 0.000 0.228 2 T C 0.000 174.658 174.700 -0.070 0.000 1.109 2 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 2 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 3 Q N 2.586 122.333 119.800 -0.088 0.000 2.181 3 Q HA -0.294 3.981 4.340 -0.108 0.000 0.205 3 Q C 0.150 176.086 176.000 -0.108 0.000 0.980 3 Q CA 2.472 58.206 55.803 -0.114 0.000 0.862 3 Q CB 0.382 29.024 28.738 -0.159 0.000 0.905 3 Q HN 0.601 8.718 8.270 -0.091 0.098 0.429 4 c N -6.559 111.995 118.600 -0.076 0.000 2.994 4 c HA 0.254 4.791 4.570 -0.056 0.000 0.304 4 c C -0.758 173.317 174.090 -0.026 0.000 1.273 4 c CA -2.586 53.712 56.329 -0.051 0.000 1.537 4 c CB 3.188 45.674 42.510 -0.040 0.000 2.001 4 c HN -0.671 7.481 8.230 -0.063 0.040 0.471 5 Q N -0.392 119.398 119.800 -0.015 0.000 2.324 5 Q HA 0.202 4.538 4.340 -0.007 0.000 0.207 5 Q C 0.352 176.356 176.000 0.006 0.000 0.928 5 Q CA 1.095 56.894 55.803 -0.006 0.000 0.890 5 Q CB 1.566 30.301 28.738 -0.006 0.000 1.001 5 Q HN 0.925 9.638 8.270 -0.016 -0.453 0.517 6 S N -3.940 111.766 115.700 0.011 0.000 2.587 6 S HA 0.256 4.741 4.470 0.025 0.000 0.269 6 S C -0.400 174.216 174.600 0.027 0.000 1.154 6 S CA -1.278 56.934 58.200 0.020 0.000 0.824 6 S CB 2.608 65.817 63.200 0.016 0.000 1.118 6 S HN 0.088 8.796 8.310 0.006 -0.395 0.462 7 V N 5.588 125.522 119.914 0.034 0.000 2.370 7 V HA -0.454 3.699 4.120 0.055 0.000 0.252 7 V C 0.908 177.027 176.094 0.042 0.000 1.068 7 V CA 4.013 66.339 62.300 0.043 0.000 1.061 7 V CB 0.172 32.018 31.823 0.038 0.000 0.656 7 V HN 0.647 8.856 8.190 0.032 0.000 0.455 8 R N -0.423 120.097 120.500 0.032 0.000 2.224 8 R HA -0.471 4.063 4.340 0.032 -0.176 0.255 8 R C 2.040 178.362 176.300 0.037 0.000 1.130 8 R CA 3.258 59.377 56.100 0.031 0.000 0.957 8 R CB -1.089 29.224 30.300 0.021 0.000 0.907 8 R HN 0.243 8.517 8.270 0.027 0.012 0.446 9 D N -1.650 118.767 120.400 0.028 0.000 2.097 9 D HA -0.164 4.488 4.640 0.021 0.000 0.195 9 D C 2.184 178.513 176.300 0.048 0.000 0.989 9 D CA 3.334 57.345 54.000 0.019 0.000 0.827 9 D CB -0.300 40.492 40.800 -0.012 0.000 0.966 9 D HN 0.177 8.443 8.370 0.022 0.117 0.456 10 c N 0.704 119.341 118.600 0.061 0.000 2.435 10 c HA -0.201 4.474 4.570 0.176 0.000 0.279 10 c C 2.142 176.321 174.090 0.148 0.000 1.321 10 c CA 2.412 58.819 56.329 0.131 0.000 1.752 10 c CB -1.416 41.173 42.510 0.131 0.000 1.959 10 c HN -0.293 7.876 8.230 0.049 0.091 0.500 11 Q N -0.663 119.194 119.800 0.094 0.000 2.124 11 Q HA -0.388 4.106 4.340 0.073 -0.110 0.202 11 Q C 2.247 178.294 176.000 0.078 0.000 0.977 11 Q CA 3.029 58.877 55.803 0.075 0.000 0.850 11 Q CB 0.032 28.800 28.738 0.050 0.000 0.901 11 Q HN 0.241 8.341 8.270 0.074 0.214 0.429 12 Q N -3.117 116.736 119.800 0.089 0.000 2.123 12 Q HA -0.259 4.118 4.340 0.062 0.000 0.199 12 Q C 1.638 177.719 176.000 0.135 0.000 0.966 12 Q CA 2.353 58.209 55.803 0.090 0.000 0.845 12 Q CB -0.285 28.499 28.738 0.076 0.000 0.907 12 Q HN -0.585 7.735 8.270 0.085 0.000 0.439 13 Y N 0.524 120.832 120.300 0.013 0.000 2.242 13 Y HA -0.252 4.304 4.550 0.010 0.000 0.291 13 Y C -0.461 175.448 175.900 0.014 0.000 1.137 13 Y CA 1.667 59.775 58.100 0.013 0.000 1.181 13 Y CB 1.169 39.638 38.460 0.015 0.000 0.989 13 Y HN -0.636 7.715 8.280 0.261 0.086 0.527 14 c N -2.450 116.192 118.600 0.070 0.000 2.686 14 c HA 0.179 4.697 4.570 -0.087 0.000 0.318 14 c C -0.069 174.035 174.090 0.024 0.000 1.160 14 c CA -1.183 55.149 56.329 0.004 0.000 1.396 14 c CB 2.529 45.088 42.510 0.081 0.000 1.924 14 c HN 0.077 8.398 8.230 0.152 0.000 0.471 15 L N 1.330 122.553 121.223 -0.001 0.000 2.046 15 L HA -0.060 4.286 4.340 0.011 0.000 0.208 15 L C 0.907 177.789 176.870 0.020 0.000 1.077 15 L CA 2.246 57.091 54.840 0.007 0.000 0.747 15 L CB 0.163 42.220 42.059 -0.004 0.000 0.896 15 L HN 0.617 8.833 8.230 -0.024 0.000 0.432 16 T N -1.854 112.714 114.554 0.024 0.000 3.327 16 T HA 0.421 4.788 4.350 0.029 0.000 0.373 16 T C -2.367 172.361 174.700 0.047 0.000 1.589 16 T CA -2.096 60.021 62.100 0.029 0.000 1.497 16 T CB 0.460 69.340 68.868 0.019 0.000 1.032 16 T HN -0.144 8.108 8.240 0.019 0.000 0.640 17 P HA -0.117 4.367 4.420 0.108 0.000 0.272 17 P C -1.863 175.477 177.300 0.068 0.000 1.230 17 P CA -0.120 63.033 63.100 0.089 0.000 0.788 17 P CB 0.969 32.733 31.700 0.106 0.000 0.949 18 D N -0.058 120.392 120.400 0.083 0.000 2.355 18 D HA 0.066 4.714 4.640 0.014 0.000 0.233 18 D C -0.415 175.898 176.300 0.022 0.000 0.997 18 D CA 1.466 55.486 54.000 0.035 0.000 0.920 18 D CB 2.485 43.294 40.800 0.015 0.000 1.063 18 D HN 0.589 8.916 8.370 0.130 0.121 0.465 19 R N -4.946 115.597 120.500 0.073 0.000 2.629 19 R HA 0.204 4.576 4.340 0.053 0.000 0.266 19 R C -2.708 173.696 176.300 0.174 0.000 1.051 19 R CA -1.585 54.559 56.100 0.075 0.000 0.895 19 R CB 2.056 32.348 30.300 -0.013 0.000 1.246 19 R HN -0.611 7.753 8.270 0.157 0.000 0.459 20 c N 2.473 121.147 118.600 0.124 0.000 2.520 20 c HA 0.121 4.779 4.570 0.147 0.000 0.369 20 c C -0.479 173.707 174.090 0.159 0.000 1.244 20 c CA -0.059 56.347 56.329 0.129 0.000 1.677 20 c CB -2.381 40.169 42.510 0.068 0.000 2.324 20 c HN 0.314 8.596 8.230 0.085 0.000 0.557 21 S N 7.955 123.817 115.700 0.271 0.000 2.567 21 S HA 0.167 4.756 4.470 0.197 0.000 0.270 21 S C -1.696 173.167 174.600 0.437 0.000 1.152 21 S CA -0.316 58.070 58.200 0.310 0.000 0.835 21 S CB 2.672 66.025 63.200 0.255 0.000 1.115 21 S HN -0.340 8.170 8.310 0.334 0.000 0.459 22 Y N 2.315 122.726 120.300 0.184 0.000 3.721 22 Y HA -0.388 4.210 4.550 0.080 0.000 0.218 22 Y C -0.598 175.307 175.900 0.009 0.000 1.188 22 Y CA 0.619 58.785 58.100 0.110 0.000 1.607 22 Y CB -0.770 37.799 38.460 0.181 0.000 1.496 22 Y HN 0.716 9.195 8.280 0.332 0.000 0.626 23 G N -3.558 105.246 108.800 0.008 0.000 2.296 23 G HA2 -0.477 3.462 3.960 -0.035 0.000 0.282 23 G HA3 -0.477 3.412 3.960 -0.119 0.000 0.282 23 G C -0.678 174.183 174.900 -0.064 0.000 1.014 23 G CA 0.659 45.724 45.100 -0.059 0.000 0.812 23 G HN 0.200 8.503 8.290 0.061 0.023 0.508 24 T N 1.119 115.648 114.554 -0.041 0.000 3.335 24 T HA 0.213 4.638 4.350 -0.132 -0.154 0.321 24 T C -1.776 172.850 174.700 -0.124 0.000 0.960 24 T CA 0.190 62.212 62.100 -0.131 0.000 1.034 24 T CB 2.662 71.419 68.868 -0.184 0.000 1.040 24 T HN -0.214 7.902 8.240 0.039 0.147 0.454 25 c N 7.299 125.846 118.600 -0.088 0.000 2.595 25 c HA 0.030 4.813 4.570 0.123 -0.139 0.374 25 c C -0.204 173.950 174.090 0.107 0.000 1.250 25 c CA -1.861 54.485 56.329 0.029 0.000 1.595 25 c CB -1.822 40.676 42.510 -0.019 0.000 2.257 25 c HN 0.269 8.535 8.230 -0.153 -0.128 0.568 26 Y N 7.102 127.435 120.300 0.056 0.000 2.526 26 Y HA -0.122 4.467 4.550 0.064 0.000 0.330 26 Y C 0.179 176.123 175.900 0.072 0.000 1.156 26 Y CA 0.657 58.793 58.100 0.060 0.000 1.419 26 Y CB 0.992 39.475 38.460 0.038 0.000 1.250 26 Y HN 0.602 9.180 8.280 0.497 0.000 0.540 27 c N 4.825 123.571 118.600 0.244 0.000 2.411 27 c HA 0.126 4.866 4.570 0.150 -0.080 0.330 27 c C 0.014 174.174 174.090 0.116 0.000 1.224 27 c CA -1.202 55.224 56.329 0.161 0.000 1.770 27 c CB 2.219 44.813 42.510 0.141 0.000 2.297 27 c HN 0.520 8.893 8.230 0.238 0.000 0.507 28 K N 3.988 124.433 120.400 0.075 0.000 2.155 28 K HA -0.156 4.191 4.320 0.045 0.000 0.203 28 K C 0.069 176.691 176.600 0.037 0.000 1.052 28 K CA 2.207 58.522 56.287 0.046 0.000 0.948 28 K CB 0.708 33.225 32.500 0.028 0.000 0.728 28 K HN 0.707 9.000 8.250 0.070 0.000 0.448 29 T N -0.304 114.270 114.554 0.034 0.000 3.223 29 T HA 0.249 4.614 4.350 0.025 0.000 0.334 29 T C -1.833 172.876 174.700 0.016 0.000 0.940 29 T CA 0.211 62.325 62.100 0.022 0.000 1.272 29 T CB 0.742 69.618 68.868 0.013 0.000 0.982 29 T HN -0.338 7.925 8.240 0.038 0.000 0.512 30 T N 0.000 114.565 114.554 0.019 0.000 0.000 30 T HA 0.000 4.342 4.350 -0.013 0.000 0.000 30 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 30 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 30 T HN 0.000 8.259 8.240 0.031 0.000 0.000