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 1cix_1_A DATA FIRST_RESID 1 DATA SEQUENCE YSRcQLQGFN cVVRSYGLPT IPccRGLTcR SYFPGSTYGR cQRY 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 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 1 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 1 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 1 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 2 S N 2.745 118.368 115.700 -0.129 0.000 3.436 2 S HA -0.165 4.229 4.470 -0.126 0.000 0.393 2 S C -1.022 173.540 174.600 -0.064 0.000 0.914 2 S CA 0.703 58.860 58.200 -0.073 0.000 1.317 2 S CB -0.276 62.941 63.200 0.027 0.000 0.920 2 S HN -0.066 7.959 8.310 -0.475 0.000 0.564 3 R N 0.900 121.336 120.500 -0.107 0.000 2.875 3 R HA 0.282 4.587 4.340 -0.058 0.000 0.251 3 R C -1.560 174.684 176.300 -0.093 0.000 1.123 3 R CA -0.797 55.253 56.100 -0.084 0.000 1.064 3 R CB 0.811 31.057 30.300 -0.089 0.000 1.205 3 R HN -0.237 7.934 8.270 -0.164 0.000 0.503 4 c N -1.097 117.447 118.600 -0.094 0.000 2.668 4 c HA 0.251 4.763 4.570 -0.096 0.000 0.355 4 c C 0.015 174.016 174.090 -0.149 0.000 1.277 4 c CA -1.304 54.964 56.329 -0.102 0.000 1.787 4 c CB 2.929 45.390 42.510 -0.081 0.000 2.233 4 c HN 0.184 8.361 8.230 -0.089 0.000 0.495 5 Q N 0.213 119.915 119.800 -0.165 0.000 2.870 5 Q HA -0.050 4.107 4.340 -0.306 0.000 0.189 5 Q C -0.564 175.213 176.000 -0.373 0.000 1.161 5 Q CA 0.468 56.105 55.803 -0.276 0.000 1.248 5 Q CB 0.782 29.395 28.738 -0.208 0.000 1.302 5 Q HN 0.375 8.568 8.270 -0.127 0.000 0.693 6 L N -1.840 118.977 121.223 -0.676 0.000 2.299 6 L HA 0.147 4.291 4.340 -0.326 0.000 0.268 6 L C -0.407 176.328 176.870 -0.225 0.000 1.012 6 L CA -1.065 53.441 54.840 -0.557 0.000 0.816 6 L CB 2.797 44.294 42.059 -0.937 0.000 1.355 6 L HN 0.049 7.682 8.230 -0.995 0.000 0.457 7 Q N -0.579 119.204 119.800 -0.028 0.000 2.260 7 Q HA -0.092 4.282 4.340 0.056 0.000 0.242 7 Q C 0.824 176.968 176.000 0.240 0.000 0.932 7 Q CA 0.127 55.981 55.803 0.086 0.000 0.891 7 Q CB 0.906 29.678 28.738 0.057 0.000 1.222 7 Q HN -0.004 8.242 8.270 -0.040 0.000 0.453 8 G N 3.790 112.699 108.800 0.182 0.000 2.221 8 G HA2 -0.463 3.556 3.960 0.099 0.000 0.265 8 G HA3 -0.463 3.580 3.960 0.139 0.000 0.265 8 G C -1.620 173.415 174.900 0.226 0.000 1.041 8 G CA 0.490 45.688 45.100 0.163 0.000 0.807 8 G HN 0.177 8.537 8.290 0.116 0.000 0.502 9 F N -1.299 118.650 119.950 -0.001 0.000 2.561 9 F HA 0.221 4.765 4.527 0.028 0.000 0.384 9 F C -1.472 174.333 175.800 0.008 0.000 1.131 9 F CA -2.048 55.958 58.000 0.009 0.000 1.133 9 F CB 2.839 41.836 39.000 -0.005 0.000 1.506 9 F HN -0.774 7.711 8.300 0.330 0.014 0.499 10 N N -2.234 116.575 118.700 0.181 0.000 2.502 10 N HA 0.069 4.957 4.740 0.060 -0.112 0.280 10 N C -1.864 173.607 175.510 -0.066 0.000 1.223 10 N CA -1.476 51.614 53.050 0.067 0.000 0.966 10 N CB 1.758 40.350 38.487 0.175 0.000 1.203 10 N HN -0.179 8.363 8.380 0.270 0.000 0.565 11 c N -1.566 116.858 118.600 -0.295 0.000 3.291 11 c HA 0.260 4.702 4.570 -0.214 0.000 0.316 11 c C -2.155 171.612 174.090 -0.538 0.000 1.391 11 c CA -1.223 54.919 56.329 -0.312 0.000 1.394 11 c CB 3.607 45.987 42.510 -0.217 0.000 1.744 11 c HN -0.025 7.965 8.230 -0.399 0.000 0.461 12 V N 1.966 121.668 119.914 -0.354 0.000 2.376 12 V HA 0.298 4.153 4.120 -0.442 0.000 0.287 12 V C 0.725 176.699 176.094 -0.200 0.000 1.015 12 V CA -1.279 60.830 62.300 -0.319 0.000 0.834 12 V CB 0.824 32.518 31.823 -0.214 0.000 1.001 12 V HN 0.301 8.346 8.190 -0.243 0.000 0.428 13 V N 1.838 121.657 119.914 -0.158 0.000 3.646 13 V HA 0.019 4.079 4.120 -0.101 0.000 0.277 13 V C -0.199 175.825 176.094 -0.118 0.000 1.274 13 V CA 0.447 62.685 62.300 -0.103 0.000 1.164 13 V CB -0.418 31.371 31.823 -0.055 0.000 0.926 13 V HN 0.393 8.493 8.190 -0.150 0.000 0.442 14 R N -2.291 118.083 120.500 -0.211 0.000 2.487 14 R HA 0.084 4.153 4.340 -0.451 0.000 0.272 14 R C -0.384 175.449 176.300 -0.778 0.000 0.928 14 R CA -0.998 54.817 56.100 -0.474 0.000 1.077 14 R CB 0.843 30.942 30.300 -0.335 0.000 1.265 14 R HN -0.135 7.927 8.270 -0.189 0.095 0.537 15 S N 3.036 118.503 115.700 -0.388 0.000 2.711 15 S HA -0.204 4.103 4.470 -0.272 0.000 0.335 15 S C -0.756 173.722 174.600 -0.202 0.000 1.175 15 S CA 1.008 59.044 58.200 -0.273 0.000 1.372 15 S CB -0.502 62.616 63.200 -0.136 0.000 1.337 15 S HN -0.606 7.547 8.310 -0.263 0.000 0.572 16 Y N 6.390 126.692 120.300 0.003 0.000 2.411 16 Y HA -0.160 4.389 4.550 -0.001 0.000 0.333 16 Y C 1.250 177.150 175.900 -0.000 0.000 1.186 16 Y CA 0.904 59.005 58.100 0.001 0.000 1.381 16 Y CB 0.194 38.657 38.460 0.005 0.000 1.273 16 Y HN -0.170 7.802 8.280 -0.513 0.000 0.546 17 G N 2.313 111.216 108.800 0.172 0.000 2.162 17 G HA2 -0.416 3.586 3.960 0.070 0.000 0.260 17 G HA3 -0.416 3.594 3.960 0.084 0.000 0.260 17 G C -0.766 174.164 174.900 0.050 0.000 0.976 17 G CA -0.204 44.949 45.100 0.087 0.000 0.655 17 G HN 0.306 8.712 8.290 0.193 0.000 0.533 18 L N -2.986 118.261 121.223 0.041 0.000 3.879 18 L HA -0.358 3.977 4.340 -0.008 0.000 0.481 18 L C -1.735 175.135 176.870 -0.000 0.000 1.232 18 L CA -0.088 54.757 54.840 0.007 0.000 0.736 18 L CB -1.949 40.113 42.059 0.006 0.000 1.511 18 L HN -0.505 7.703 8.230 0.062 0.060 0.830 19 P HA 0.056 4.477 4.420 0.001 0.000 0.217 19 P C 0.238 177.527 177.300 -0.018 0.000 1.154 19 P CA 0.582 63.680 63.100 -0.004 0.000 0.841 19 P CB 0.654 32.355 31.700 0.002 0.000 0.790 20 T N 2.306 116.843 114.554 -0.029 0.000 2.907 20 T HA -0.013 4.320 4.350 -0.028 0.000 0.298 20 T C -0.184 174.491 174.700 -0.041 0.000 1.017 20 T CA 0.961 63.040 62.100 -0.035 0.000 1.118 20 T CB 0.732 69.574 68.868 -0.044 0.000 0.948 20 T HN -0.624 7.595 8.240 -0.035 0.000 0.531 21 I N 5.084 125.626 120.570 -0.046 0.000 2.587 21 I HA -0.026 4.114 4.170 -0.050 0.000 0.284 21 I C -1.277 174.805 176.117 -0.058 0.000 1.134 21 I CA -1.379 59.888 61.300 -0.055 0.000 1.410 21 I CB -0.263 37.695 38.000 -0.070 0.000 1.392 21 I HN -0.008 8.175 8.210 -0.044 0.000 0.545 22 P HA 0.078 4.461 4.420 -0.061 0.000 0.278 22 P C 0.132 177.396 177.300 -0.059 0.000 1.238 22 P CA -1.077 61.990 63.100 -0.055 0.000 0.794 22 P CB 0.748 32.422 31.700 -0.043 0.000 0.955 23 c N 0.958 119.521 118.600 -0.061 0.000 2.812 23 c HA -0.252 4.343 4.570 -0.086 -0.076 0.395 23 c C 0.778 174.839 174.090 -0.049 0.000 1.256 23 c CA 1.729 58.020 56.329 -0.064 0.000 1.962 23 c CB -0.633 41.845 42.510 -0.053 0.000 2.701 23 c HN 0.346 8.539 8.230 -0.061 0.000 0.702 24 c N 2.058 120.628 118.600 -0.049 0.000 2.639 24 c HA -0.081 4.469 4.570 -0.033 0.000 0.360 24 c C 0.347 174.430 174.090 -0.012 0.000 1.351 24 c CA 0.195 56.504 56.329 -0.033 0.000 2.408 24 c CB 0.832 43.320 42.510 -0.036 0.000 2.517 24 c HN 0.519 8.711 8.230 -0.063 0.000 0.696 25 R N 2.628 123.126 120.500 -0.004 0.000 2.638 25 R HA -0.265 4.087 4.340 0.020 0.000 0.268 25 R C 0.784 177.099 176.300 0.025 0.000 1.006 25 R CA 2.399 58.507 56.100 0.013 0.000 1.088 25 R CB 0.160 30.464 30.300 0.007 0.000 0.950 25 R HN 0.574 8.838 8.270 -0.009 0.000 0.419 26 G N 2.528 111.361 108.800 0.055 0.000 2.254 26 G HA2 -0.354 3.655 3.960 0.082 0.000 0.225 26 G HA3 -0.354 3.635 3.960 0.048 0.000 0.225 26 G C -1.166 173.807 174.900 0.123 0.000 1.003 26 G CA -0.393 44.754 45.100 0.077 0.000 0.622 26 G HN 0.337 8.668 8.290 0.068 0.000 0.507 27 L N 0.902 122.170 121.223 0.075 0.000 2.329 27 L HA 0.678 5.206 4.340 0.062 -0.151 0.279 27 L C -0.650 176.219 176.870 -0.001 0.000 1.014 27 L CA -0.608 54.256 54.840 0.041 0.000 0.814 27 L CB 2.516 44.576 42.059 0.001 0.000 1.257 27 L HN -0.559 7.616 8.230 0.048 0.084 0.424 28 T N 0.004 114.502 114.554 -0.093 0.000 2.950 28 T HA 0.266 4.552 4.350 -0.106 0.000 0.288 28 T C -2.140 172.464 174.700 -0.160 0.000 1.035 28 T CA -1.796 60.197 62.100 -0.178 0.000 1.028 28 T CB 1.848 70.442 68.868 -0.458 0.000 1.109 28 T HN 0.160 8.335 8.240 -0.109 0.000 0.514 29 c N 1.791 120.301 118.600 -0.150 0.000 2.344 29 c HA 0.665 5.320 4.570 -0.154 -0.178 0.326 29 c C -0.032 173.962 174.090 -0.160 0.000 1.201 29 c CA -0.939 55.301 56.329 -0.148 0.000 1.410 29 c CB 0.629 43.065 42.510 -0.123 0.000 2.070 29 c HN 0.262 8.408 8.230 -0.140 0.000 0.445 30 R N 5.173 125.560 120.500 -0.189 0.000 2.832 30 R HA 0.473 4.733 4.340 -0.134 0.000 0.271 30 R C -1.055 175.114 176.300 -0.219 0.000 0.996 30 R CA -2.027 53.971 56.100 -0.171 0.000 0.977 30 R CB 2.255 32.461 30.300 -0.156 0.000 1.168 30 R HN -0.018 8.127 8.270 -0.208 0.000 0.482 31 S N -1.035 114.579 115.700 -0.143 0.000 2.646 31 S HA 0.200 4.659 4.470 -0.227 -0.125 0.276 31 S C 0.824 175.375 174.600 -0.081 0.000 1.222 31 S CA -0.872 57.254 58.200 -0.124 0.000 1.014 31 S CB 1.460 64.668 63.200 0.014 0.000 0.991 31 S HN 0.208 8.466 8.310 -0.087 0.000 0.533 32 Y N 2.401 122.773 120.300 0.120 0.000 2.483 32 Y HA -0.264 4.338 4.550 0.087 0.000 0.291 32 Y C -0.041 176.059 175.900 0.334 0.000 1.143 32 Y CA 2.492 60.670 58.100 0.130 0.000 1.289 32 Y CB 0.552 39.053 38.460 0.069 0.000 0.983 32 Y HN -0.139 8.179 8.280 0.062 0.000 0.556 33 F N -5.181 114.851 119.950 0.137 0.000 3.008 33 F HA 0.083 4.642 4.527 0.052 0.000 0.335 33 F C -2.937 172.903 175.800 0.066 0.000 1.116 33 F CA -2.397 55.653 58.000 0.083 0.000 0.877 33 F CB 1.271 40.324 39.000 0.090 0.000 1.420 33 F HN -0.906 7.566 8.300 0.366 0.047 0.450 34 P HA 0.144 4.562 4.420 -0.003 0.000 0.282 34 P C -0.681 176.644 177.300 0.042 0.000 1.274 34 P CA 0.184 63.260 63.100 -0.040 0.000 0.770 34 P CB -0.152 31.452 31.700 -0.161 0.000 0.867 35 G N 4.818 113.659 108.800 0.068 0.000 2.164 35 G HA2 -0.203 3.792 3.960 0.059 0.000 0.154 35 G HA3 -0.203 3.804 3.960 0.079 0.000 0.154 35 G C -0.872 174.088 174.900 0.100 0.000 1.014 35 G CA -0.294 44.852 45.100 0.077 0.000 0.683 35 G HN 0.595 8.925 8.290 0.066 0.000 0.500 36 S N 0.389 116.163 115.700 0.125 0.000 2.837 36 S HA 0.332 4.868 4.470 0.111 0.000 0.314 36 S C -0.849 173.834 174.600 0.138 0.000 1.098 36 S CA -0.819 57.465 58.200 0.141 0.000 0.903 36 S CB 1.828 65.151 63.200 0.205 0.000 1.310 36 S HN -0.633 7.752 8.310 0.126 0.000 0.581 37 T N -0.437 114.222 114.554 0.176 0.000 3.541 37 T HA 0.191 4.609 4.350 0.114 0.000 0.309 37 T C -1.753 173.135 174.700 0.313 0.000 0.973 37 T CA -0.023 62.180 62.100 0.171 0.000 0.993 37 T CB 0.816 69.762 68.868 0.130 0.000 1.206 37 T HN 0.024 8.385 8.240 0.201 0.000 0.489 38 Y N -0.746 119.631 120.300 0.127 0.000 2.728 38 Y HA 0.211 4.819 4.550 0.096 0.000 0.330 38 Y C -2.111 173.915 175.900 0.210 0.000 1.234 38 Y CA -0.659 57.548 58.100 0.178 0.000 1.070 38 Y CB 3.963 42.561 38.460 0.230 0.000 1.300 38 Y HN -0.704 7.791 8.280 0.360 0.000 0.467 39 G N -2.230 106.584 108.800 0.023 0.000 2.494 39 G HA2 0.448 3.593 3.960 -1.461 0.000 0.308 39 G HA3 0.448 4.321 3.960 -0.434 -0.174 0.308 39 G C -2.618 171.959 174.900 -0.538 0.000 1.263 39 G CA 0.652 45.398 45.100 -0.590 0.000 0.840 39 G HN -0.505 7.680 8.290 -0.175 0.000 0.479 40 R N -1.792 118.390 120.500 -0.530 0.000 2.905 40 R HA 0.738 5.127 4.340 -0.100 -0.108 0.260 40 R C -2.659 173.548 176.300 -0.156 0.000 1.086 40 R CA -1.630 54.334 56.100 -0.228 0.000 0.978 40 R CB 4.999 35.190 30.300 -0.181 0.000 1.215 40 R HN 0.121 8.047 8.270 -0.573 0.000 0.480 41 c N 0.540 119.106 118.600 -0.057 0.000 2.481 41 c HA 0.955 5.663 4.570 -0.095 -0.195 0.324 41 c C -2.047 172.037 174.090 -0.009 0.000 1.170 41 c CA -1.685 54.616 56.329 -0.046 0.000 1.361 41 c CB 1.872 44.373 42.510 -0.015 0.000 1.977 41 c HN 0.231 8.461 8.230 -0.000 0.000 0.459 42 Q N 4.654 124.431 119.800 -0.038 0.000 2.633 42 Q HA 0.417 4.920 4.340 0.025 -0.148 0.292 42 Q C 0.034 176.039 176.000 0.007 0.000 1.089 42 Q CA -1.411 54.390 55.803 -0.005 0.000 0.811 42 Q CB 4.824 33.553 28.738 -0.015 0.000 1.472 42 Q HN -0.091 8.131 8.270 -0.080 0.000 0.464 43 R N 2.290 122.814 120.500 0.041 0.000 3.732 43 R HA -0.063 4.400 4.340 0.068 -0.082 0.258 43 R C -0.797 175.600 176.300 0.162 0.000 1.661 43 R CA -0.823 55.322 56.100 0.076 0.000 1.424 43 R CB -1.168 29.168 30.300 0.060 0.000 1.308 43 R HN 0.373 8.668 8.270 0.042 0.000 0.634 44 Y N 0.000 120.296 120.300 -0.006 0.000 0.000 44 Y HA 0.000 4.545 4.550 -0.008 0.000 0.000 44 Y CA 0.000 58.096 58.100 -0.006 0.000 0.000 44 Y CB 0.000 38.455 38.460 -0.008 0.000 0.000 44 Y HN 0.000 8.193 8.280 0.034 0.108 0.000