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 1r7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGSWLRDIWD WICEVLSDFK TWLKAKLMPQ L 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 G N 1.766 110.565 108.800 -0.000 0.000 2.432 2 G HA2 0.165 4.110 3.960 -0.025 0.000 0.257 2 G HA3 0.165 4.119 3.960 -0.010 0.000 0.257 2 G C -0.667 174.250 174.900 0.029 0.000 1.238 2 G CA -0.247 44.850 45.100 -0.005 0.000 0.838 2 G HN -0.129 8.162 8.290 0.001 0.000 0.547 3 S N 1.059 116.787 115.700 0.047 0.000 2.655 3 S HA 0.057 4.605 4.470 0.131 0.000 0.231 3 S C -0.825 173.954 174.600 0.298 0.000 1.044 3 S CA 0.357 58.660 58.200 0.170 0.000 0.910 3 S CB 0.363 63.712 63.200 0.247 0.000 0.833 3 S HN 0.399 8.704 8.310 -0.009 0.000 0.581 4 W N -1.878 119.389 121.300 -0.054 0.000 2.751 4 W HA 0.140 4.783 4.660 -0.028 0.000 0.442 4 W C -1.714 174.780 176.519 -0.043 0.000 0.975 4 W CA -0.921 56.399 57.345 -0.042 0.000 1.313 4 W CB 0.013 29.447 29.460 -0.044 0.000 1.410 4 W HN -0.795 7.342 8.180 -0.071 0.000 0.636 5 L N 2.254 123.354 121.223 -0.205 0.000 2.650 5 L HA 0.025 4.130 4.340 -0.391 0.000 0.239 5 L C 0.342 176.266 176.870 -1.576 0.000 1.412 5 L CA -0.314 54.197 54.840 -0.549 0.000 1.219 5 L CB -1.808 40.237 42.059 -0.024 0.000 1.534 5 L HN 0.056 8.608 8.230 0.536 0.000 0.430 6 R N 1.472 120.762 120.500 -2.017 0.000 2.083 6 R HA -0.467 2.368 4.340 -2.509 0.000 0.237 6 R C 1.682 177.440 176.300 -0.903 0.000 1.137 6 R CA 3.630 58.641 56.100 -1.814 0.000 0.951 6 R CB -0.023 29.616 30.300 -1.103 0.000 0.851 6 R HN -0.065 7.167 8.270 -1.588 0.085 0.434 7 D N -1.148 118.966 120.400 -0.476 0.000 2.218 7 D HA -0.189 4.490 4.640 0.065 0.000 0.204 7 D C 2.613 178.976 176.300 0.105 0.000 0.976 7 D CA 3.690 57.645 54.000 -0.074 0.000 0.853 7 D CB -0.592 40.161 40.800 -0.077 0.000 0.939 7 D HN 0.270 8.334 8.370 -0.511 0.000 0.481 8 I N 0.267 120.825 120.570 -0.019 0.000 2.335 8 I HA -0.322 3.979 4.170 0.219 0.000 0.251 8 I C 1.094 177.460 176.117 0.416 0.000 1.129 8 I CA 1.838 63.254 61.300 0.192 0.000 1.402 8 I CB -0.574 37.495 38.000 0.114 0.000 1.069 8 I HN -0.780 7.139 8.210 -0.251 0.140 0.424 9 W N -2.192 119.147 121.300 0.065 0.000 2.611 9 W HA -0.227 4.522 4.660 0.149 0.000 0.251 9 W C 0.612 177.161 176.519 0.050 0.000 1.265 9 W CA -0.468 56.948 57.345 0.118 0.000 1.295 9 W CB -1.924 27.650 29.460 0.190 0.000 1.129 9 W HN -0.509 7.844 8.180 0.324 0.022 0.630 10 D N 1.698 122.287 120.400 0.316 0.000 2.194 10 D HA -0.149 4.323 4.640 -0.281 0.000 0.204 10 D C 1.133 177.463 176.300 0.050 0.000 0.964 10 D CA 4.214 58.225 54.000 0.018 0.000 0.846 10 D CB 0.472 41.383 40.800 0.185 0.000 0.962 10 D HN 0.031 8.573 8.370 0.595 0.186 0.490 11 W N -0.225 121.094 121.300 0.033 0.000 2.350 11 W HA -0.257 4.404 4.660 0.001 0.000 0.289 11 W C 0.486 177.000 176.519 -0.008 0.000 1.215 11 W CA 2.703 60.055 57.345 0.011 0.000 1.236 11 W CB 0.083 29.560 29.460 0.028 0.000 1.130 11 W HN -0.679 7.650 8.180 0.401 0.092 0.541 12 I N -1.455 118.667 120.570 -0.746 0.000 2.927 12 I HA -0.036 3.368 4.170 -1.277 0.000 0.268 12 I C 1.596 177.436 176.117 -0.463 0.000 1.153 12 I CA 0.288 61.067 61.300 -0.868 0.000 1.459 12 I CB -0.175 37.464 38.000 -0.601 0.000 1.149 12 I HN -0.769 7.226 8.210 -0.320 0.023 0.443 13 C N 0.447 119.533 119.300 -0.358 0.000 2.457 13 C HA -0.435 3.852 4.460 -0.289 0.000 0.278 13 C C 1.512 176.348 174.990 -0.256 0.000 1.309 13 C CA 4.464 63.279 59.018 -0.338 0.000 1.735 13 C CB -0.076 27.337 27.740 -0.545 0.000 1.992 13 C HN 0.109 8.034 8.230 -0.331 0.107 0.493 14 E N -0.820 119.250 120.200 -0.216 0.000 2.106 14 E HA -0.218 4.062 4.350 -0.116 0.000 0.192 14 E C 2.845 179.379 176.600 -0.109 0.000 0.984 14 E CA 3.063 59.388 56.400 -0.125 0.000 0.806 14 E CB 0.011 29.675 29.700 -0.061 0.000 0.750 14 E HN -0.022 8.081 8.360 -0.223 0.124 0.458 15 V N -0.479 119.337 119.914 -0.163 0.000 2.719 15 V HA -0.247 3.826 4.120 -0.079 0.000 0.252 15 V C 1.619 177.629 176.094 -0.141 0.000 1.065 15 V CA 2.946 65.155 62.300 -0.150 0.000 1.086 15 V CB 0.029 31.699 31.823 -0.254 0.000 0.700 15 V HN -0.478 7.574 8.190 -0.229 0.000 0.467 16 L N -2.340 118.778 121.223 -0.175 0.000 2.599 16 L HA -0.060 4.238 4.340 -0.071 0.000 0.230 16 L C 0.616 177.497 176.870 0.018 0.000 1.141 16 L CA 0.090 54.877 54.840 -0.088 0.000 0.877 16 L CB -0.514 41.455 42.059 -0.150 0.000 1.009 16 L HN -0.311 7.779 8.230 -0.233 0.000 0.447 17 S N 0.490 116.178 115.700 -0.019 0.000 2.355 17 S HA -0.431 4.037 4.470 -0.003 0.000 0.222 17 S C 1.089 175.723 174.600 0.057 0.000 1.031 17 S CA 4.226 62.428 58.200 0.003 0.000 0.993 17 S CB -0.328 62.855 63.200 -0.028 0.000 0.859 17 S HN -0.651 7.549 8.310 -0.059 0.075 0.453 18 D N 0.965 121.403 120.400 0.064 0.000 2.149 18 D HA -0.264 4.418 4.640 0.071 0.000 0.198 18 D C 1.868 178.260 176.300 0.154 0.000 0.990 18 D CA 3.004 57.057 54.000 0.088 0.000 0.839 18 D CB -0.159 40.679 40.800 0.064 0.000 0.948 18 D HN -0.089 8.304 8.370 0.039 0.000 0.460 19 F N -0.120 119.837 119.950 0.011 0.000 2.216 19 F HA -0.318 4.231 4.527 0.037 0.000 0.300 19 F C 1.301 177.203 175.800 0.169 0.000 1.085 19 F CA 3.073 61.106 58.000 0.055 0.000 1.326 19 F CB 0.322 39.306 39.000 -0.026 0.000 1.027 19 F HN -0.474 7.977 8.300 0.267 0.009 0.497 20 K N -0.548 119.978 120.400 0.209 0.000 2.031 20 K HA -0.316 4.077 4.320 0.121 0.000 0.205 20 K C 2.243 178.875 176.600 0.053 0.000 1.049 20 K CA 3.734 60.088 56.287 0.112 0.000 0.939 20 K CB -0.042 32.506 32.500 0.079 0.000 0.717 20 K HN -0.406 7.857 8.250 0.215 0.116 0.438 21 T N 1.913 116.504 114.554 0.061 0.000 2.720 21 T HA -0.394 3.957 4.350 0.001 0.000 0.268 21 T C 1.785 176.504 174.700 0.031 0.000 1.037 21 T CA 4.730 66.850 62.100 0.033 0.000 1.144 21 T CB -0.480 68.415 68.868 0.046 0.000 0.864 21 T HN -0.214 8.071 8.240 0.076 0.000 0.444 22 W N 2.230 123.448 121.300 -0.136 0.000 2.358 22 W HA -0.338 4.247 4.660 -0.125 0.000 0.303 22 W C 1.398 177.794 176.519 -0.204 0.000 1.208 22 W CA 4.182 61.421 57.345 -0.175 0.000 1.274 22 W CB -0.170 29.143 29.460 -0.245 0.000 1.138 22 W HN -0.376 7.931 8.180 0.221 0.006 0.515 23 L N -1.040 120.058 121.223 -0.208 0.000 2.109 23 L HA -0.513 3.287 4.340 -0.900 0.000 0.207 23 L C 1.976 178.654 176.870 -0.321 0.000 1.086 23 L CA 3.527 58.106 54.840 -0.434 0.000 0.760 23 L CB -0.141 41.839 42.059 -0.133 0.000 0.910 23 L HN -0.449 7.746 8.230 0.064 0.073 0.437 24 K N -0.586 119.706 120.400 -0.181 0.000 2.147 24 K HA -0.376 3.874 4.320 -0.118 0.000 0.205 24 K C 2.286 178.783 176.600 -0.172 0.000 1.049 24 K CA 3.292 59.498 56.287 -0.136 0.000 0.936 24 K CB -0.086 32.368 32.500 -0.076 0.000 0.722 24 K HN 0.440 8.509 8.250 -0.119 0.109 0.446 25 A N -2.549 120.139 122.820 -0.221 0.000 1.930 25 A HA -0.131 4.098 4.320 -0.151 0.000 0.215 25 A C 1.500 178.917 177.584 -0.278 0.000 1.176 25 A CA 2.275 54.183 52.037 -0.214 0.000 0.632 25 A CB -0.423 18.454 19.000 -0.205 0.000 0.819 25 A HN -0.375 7.612 8.150 -0.241 0.018 0.445 26 K N -2.663 117.473 120.400 -0.439 0.000 2.155 26 K HA -0.223 3.885 4.320 -0.354 0.000 0.203 26 K C 1.884 178.310 176.600 -0.289 0.000 1.052 26 K CA 2.403 58.428 56.287 -0.437 0.000 0.948 26 K CB 0.240 32.287 32.500 -0.756 0.000 0.728 26 K HN -0.616 7.218 8.250 -0.570 0.075 0.448 27 L N -2.632 118.435 121.223 -0.259 0.000 2.240 27 L HA -0.148 4.100 4.340 -0.152 0.000 0.211 27 L C 0.393 177.189 176.870 -0.124 0.000 1.106 27 L CA 1.057 55.798 54.840 -0.165 0.000 0.793 27 L CB 0.863 42.837 42.059 -0.142 0.000 0.927 27 L HN -0.240 7.810 8.230 -0.300 0.000 0.446 28 M N 0.691 120.215 119.600 -0.127 0.000 2.268 28 M HA 0.032 4.466 4.480 -0.077 0.000 0.349 28 M C -1.681 174.568 176.300 -0.084 0.000 1.485 28 M CA -1.054 54.191 55.300 -0.093 0.000 1.094 28 M CB 0.484 33.029 32.600 -0.092 0.000 1.843 28 M HN -0.720 7.355 8.290 -0.155 0.122 0.460 29 P HA 0.153 4.537 4.420 -0.061 0.000 0.289 29 P C -1.290 175.981 177.300 -0.049 0.000 1.299 29 P CA -0.784 62.282 63.100 -0.056 0.000 0.766 29 P CB 0.798 32.471 31.700 -0.045 0.000 1.226 30 Q N -1.265 118.510 119.800 -0.041 0.000 2.300 30 Q HA -0.154 4.163 4.340 -0.038 0.000 0.280 30 Q C -0.836 175.145 176.000 -0.031 0.000 1.033 30 Q CA 1.143 56.925 55.803 -0.036 0.000 0.903 30 Q CB 0.004 28.724 28.738 -0.030 0.000 1.195 30 Q HN 0.077 8.323 8.270 -0.040 0.000 0.386 31 L N 0.000 121.205 121.223 -0.030 0.000 2.949 31 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 31 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 31 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 31 L HN 0.000 8.211 8.230 -0.032 0.000 0.502