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 2rqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVNEcISNPc QNDATcLDQI GEFQcIcMPG YEGVYcEI 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 D HA 0.000 4.649 4.640 0.015 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N -0.707 119.219 119.914 0.020 0.000 3.648 2 V HA -0.363 3.769 4.120 0.020 0.000 0.521 2 V C -1.468 174.646 176.094 0.033 0.000 0.682 2 V CA -0.069 62.245 62.300 0.024 0.000 2.077 2 V CB 0.406 32.244 31.823 0.024 0.000 2.491 2 V HN 0.076 8.275 8.190 0.017 0.000 0.514 3 N N 3.782 122.504 118.700 0.037 0.000 2.741 3 N HA 0.225 5.000 4.740 0.058 0.000 0.310 3 N C -1.080 174.473 175.510 0.071 0.000 1.295 3 N CA -0.647 52.434 53.050 0.053 0.000 0.893 3 N CB 1.011 39.526 38.487 0.045 0.000 1.247 3 N HN 0.052 8.449 8.380 0.029 0.000 0.596 4 E N 0.176 120.441 120.200 0.109 0.000 2.364 4 E HA 0.078 4.496 4.350 0.112 0.000 0.203 4 E C -0.581 176.066 176.600 0.079 0.000 0.888 4 E CA 0.523 57.012 56.400 0.148 0.000 0.989 4 E CB 0.885 30.786 29.700 0.335 0.000 0.985 4 E HN 0.297 8.725 8.360 0.114 0.000 0.499 5 c N -1.069 117.585 118.600 0.090 0.000 2.138 5 c HA 0.141 4.701 4.570 -0.017 0.000 0.398 5 c C -0.120 173.975 174.090 0.008 0.000 1.029 5 c CA -0.497 55.856 56.329 0.039 0.000 1.426 5 c CB -2.859 39.705 42.510 0.089 0.000 1.652 5 c HN 0.147 8.446 8.230 0.115 0.000 0.486 6 I N 5.573 126.128 120.570 -0.025 0.000 3.098 6 I HA 0.109 4.273 4.170 -0.009 0.000 0.241 6 I C 0.977 177.072 176.117 -0.037 0.000 1.081 6 I CA 0.691 61.977 61.300 -0.024 0.000 1.487 6 I CB 0.074 38.058 38.000 -0.026 0.000 1.366 6 I HN -0.011 8.168 8.210 -0.051 0.000 0.463 7 S N 0.797 116.460 115.700 -0.062 0.000 2.694 7 S HA 0.030 4.471 4.470 -0.047 0.000 0.211 7 S C -1.192 173.356 174.600 -0.087 0.000 1.328 7 S CA -0.721 57.440 58.200 -0.065 0.000 1.236 7 S CB -0.610 62.551 63.200 -0.065 0.000 1.121 7 S HN -0.088 8.176 8.310 -0.077 0.000 0.517 8 N N 1.959 120.613 118.700 -0.077 0.000 2.441 8 N HA -0.261 4.443 4.740 -0.061 0.000 0.292 8 N C -1.446 173.966 175.510 -0.164 0.000 1.378 8 N CA 0.293 53.291 53.050 -0.087 0.000 0.651 8 N CB -0.308 38.140 38.487 -0.066 0.000 0.926 8 N HN -0.312 7.972 8.380 -0.057 0.062 0.517 9 P HA -0.043 4.015 4.420 -0.603 0.000 0.218 9 P C -0.122 176.903 177.300 -0.458 0.000 1.149 9 P CA 0.834 63.639 63.100 -0.491 0.000 0.817 9 P CB 0.417 31.804 31.700 -0.521 0.000 0.785 10 c N -1.081 117.428 118.600 -0.151 0.000 2.703 10 c HA -0.095 4.619 4.570 0.078 -0.097 0.411 10 c C 0.464 174.514 174.090 -0.067 0.000 1.290 10 c CA 0.089 56.403 56.329 -0.025 0.000 2.054 10 c CB -0.031 42.494 42.510 0.024 0.000 2.732 10 c HN -0.367 7.879 8.230 -0.099 -0.076 0.650 11 Q N -0.015 119.784 119.800 -0.002 0.000 2.155 11 Q HA 0.168 4.483 4.340 -0.042 0.000 0.273 11 Q C -0.917 175.103 176.000 0.033 0.000 0.857 11 Q CA -0.278 55.521 55.803 -0.007 0.000 1.116 11 Q CB 0.946 29.685 28.738 0.001 0.000 1.209 11 Q HN 0.820 9.036 8.270 0.060 0.090 0.460 12 N N -0.863 117.856 118.700 0.031 0.000 2.286 12 N HA 0.061 4.835 4.740 0.057 0.000 0.245 12 N C -1.030 174.474 175.510 -0.011 0.000 1.363 12 N CA -0.148 52.927 53.050 0.043 0.000 0.822 12 N CB 0.815 39.364 38.487 0.103 0.000 1.345 12 N HN -0.029 8.296 8.380 0.014 0.063 0.494 13 D N -2.666 117.723 120.400 -0.018 0.000 2.809 13 D HA -0.302 4.322 4.640 -0.027 0.000 0.234 13 D C -1.994 174.278 176.300 -0.045 0.000 1.111 13 D CA 1.089 55.071 54.000 -0.031 0.000 0.726 13 D CB -1.008 39.774 40.800 -0.030 0.000 1.089 13 D HN 0.052 8.414 8.370 -0.014 0.000 0.436 14 A N -3.337 119.462 122.820 -0.035 0.000 2.264 14 A HA 0.125 4.409 4.320 -0.061 0.000 0.304 14 A C -0.430 177.147 177.584 -0.012 0.000 1.100 14 A CA -0.951 51.067 52.037 -0.033 0.000 0.839 14 A CB 2.218 21.213 19.000 -0.009 0.000 1.121 14 A HN -0.385 7.752 8.150 -0.022 0.000 0.496 15 T N 1.639 116.190 114.554 -0.005 0.000 2.817 15 T HA 0.090 4.441 4.350 0.002 0.000 0.293 15 T C -1.062 173.657 174.700 0.032 0.000 0.964 15 T CA 0.532 62.636 62.100 0.007 0.000 1.085 15 T CB 1.000 69.869 68.868 0.001 0.000 0.921 15 T HN -0.258 7.974 8.240 -0.013 0.000 0.502 16 c N 8.201 126.823 118.600 0.036 0.000 2.330 16 c HA 0.812 5.680 4.570 0.093 -0.241 0.344 16 c C -0.925 173.200 174.090 0.057 0.000 1.273 16 c CA -1.185 55.182 56.329 0.063 0.000 1.879 16 c CB -0.191 42.352 42.510 0.056 0.000 2.376 16 c HN 0.614 8.857 8.230 0.022 0.000 0.534 17 L N 5.683 126.949 121.223 0.073 0.000 2.216 17 L HA 0.532 4.896 4.340 0.040 0.000 0.260 17 L C -1.134 175.772 176.870 0.060 0.000 1.036 17 L CA -1.503 53.368 54.840 0.053 0.000 0.914 17 L CB 3.624 45.707 42.059 0.040 0.000 1.501 17 L HN 0.684 8.861 8.230 0.100 0.113 0.485 18 D N -0.509 119.915 120.400 0.040 0.000 2.193 18 D HA 0.176 4.845 4.640 0.049 0.000 0.249 18 D C -1.053 175.261 176.300 0.022 0.000 1.034 18 D CA 0.021 54.042 54.000 0.036 0.000 0.902 18 D CB 1.303 42.118 40.800 0.024 0.000 1.182 18 D HN -0.040 8.349 8.370 0.030 0.000 0.436 19 Q N 0.309 120.119 119.800 0.017 0.000 2.831 19 Q HA 0.318 4.649 4.340 -0.014 0.000 0.322 19 Q C -1.363 174.629 176.000 -0.013 0.000 0.923 19 Q CA -1.177 54.620 55.803 -0.011 0.000 0.767 19 Q CB 4.189 32.902 28.738 -0.042 0.000 1.469 19 Q HN 0.376 8.663 8.270 0.028 0.000 0.496 20 I N -2.152 118.400 120.570 -0.031 0.000 2.278 20 I HA 0.090 4.252 4.170 -0.013 0.000 0.296 20 I C 0.720 176.819 176.117 -0.029 0.000 1.121 20 I CA 0.059 61.344 61.300 -0.025 0.000 1.267 20 I CB -0.905 37.078 38.000 -0.028 0.000 1.447 20 I HN 0.223 8.407 8.210 -0.045 0.000 0.509 21 G N 4.223 113.017 108.800 -0.011 0.000 2.233 21 G HA2 -0.387 3.581 3.960 0.013 0.000 0.270 21 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.270 21 G C -0.921 173.972 174.900 -0.012 0.000 1.011 21 G CA 0.366 45.464 45.100 -0.003 0.000 0.762 21 G HN 0.539 8.828 8.290 -0.001 0.000 0.511 22 E N -2.771 117.410 120.200 -0.030 0.000 2.442 22 E HA 0.219 4.552 4.350 -0.028 0.000 0.271 22 E C -2.137 174.449 176.600 -0.023 0.000 1.002 22 E CA -1.741 54.602 56.400 -0.095 0.000 0.864 22 E CB 2.279 31.819 29.700 -0.266 0.000 1.573 22 E HN -0.668 7.633 8.360 -0.022 0.046 0.456 23 F N -3.692 116.280 119.950 0.038 0.000 2.440 23 F HA 0.324 4.881 4.527 0.050 0.000 0.328 23 F C -0.801 175.022 175.800 0.039 0.000 1.070 23 F CA -1.733 56.302 58.000 0.058 0.000 1.011 23 F CB 1.915 40.991 39.000 0.126 0.000 1.226 23 F HN -0.169 7.667 8.300 -0.773 0.000 0.491 24 Q N 1.476 121.444 119.800 0.281 0.000 2.607 24 Q HA 0.223 4.618 4.340 0.091 0.000 0.247 24 Q C -1.688 174.447 176.000 0.226 0.000 1.033 24 Q CA -1.286 54.617 55.803 0.167 0.000 0.769 24 Q CB 0.874 29.659 28.738 0.078 0.000 1.169 24 Q HN 0.513 8.967 8.270 0.306 0.000 0.508 25 c N 5.080 123.871 118.600 0.319 0.000 2.322 25 c HA 0.174 4.855 4.570 0.186 0.000 0.343 25 c C 0.298 174.468 174.090 0.134 0.000 1.190 25 c CA 0.252 56.724 56.329 0.238 0.000 1.704 25 c CB -1.155 41.548 42.510 0.321 0.000 2.293 25 c HN 0.718 9.189 8.230 0.402 0.000 0.523 26 I N 8.805 129.422 120.570 0.079 0.000 2.269 26 I HA 0.171 4.367 4.170 0.043 0.000 0.293 26 I C -0.452 175.668 176.117 0.006 0.000 1.106 26 I CA -0.389 60.934 61.300 0.038 0.000 1.248 26 I CB -1.151 36.861 38.000 0.020 0.000 1.444 26 I HN 0.733 8.988 8.210 0.076 0.000 0.497 27 c N 6.002 124.608 118.600 0.011 0.000 2.640 27 c HA -0.059 4.468 4.570 -0.073 0.000 0.330 27 c C -0.114 173.890 174.090 -0.143 0.000 1.416 27 c CA -0.635 55.665 56.329 -0.048 0.000 2.396 27 c CB 0.164 42.703 42.510 0.048 0.000 2.330 27 c HN -0.079 8.175 8.230 0.041 0.000 0.704 28 M N 0.890 120.252 119.600 -0.397 0.000 2.103 28 M HA 0.124 4.442 4.480 -0.270 0.000 0.291 28 M C -1.432 174.786 176.300 -0.135 0.000 1.216 28 M CA 0.114 55.156 55.300 -0.430 0.000 1.132 28 M CB 0.472 32.476 32.600 -0.994 0.000 1.396 28 M HN 0.142 8.060 8.290 -0.620 0.000 0.479 29 P HA -0.016 4.430 4.420 0.042 0.000 0.277 29 P C -0.345 177.041 177.300 0.144 0.000 1.354 29 P CA 0.331 63.461 63.100 0.049 0.000 0.891 29 P CB -1.495 30.222 31.700 0.027 0.000 1.058 30 G N 3.400 112.302 108.800 0.170 0.000 2.145 30 G HA2 -0.315 3.710 3.960 0.108 0.000 0.176 30 G HA3 -0.315 3.735 3.960 0.149 0.000 0.176 30 G C -1.155 173.891 174.900 0.243 0.000 1.013 30 G CA -0.292 44.911 45.100 0.171 0.000 0.689 30 G HN 0.300 8.671 8.290 0.135 0.000 0.506 31 Y N -0.201 120.108 120.300 0.015 0.000 2.593 31 Y HA 0.126 4.685 4.550 0.016 0.000 0.330 31 Y C -0.448 175.463 175.900 0.019 0.000 1.223 31 Y CA -1.104 57.006 58.100 0.018 0.000 1.350 31 Y CB 2.053 40.527 38.460 0.023 0.000 1.499 31 Y HN -0.614 7.866 8.280 0.334 0.000 0.554 32 E N -2.612 117.678 120.200 0.150 0.000 2.460 32 E HA 0.306 4.709 4.350 0.089 0.000 0.277 32 E C -1.457 175.204 176.600 0.101 0.000 1.010 32 E CA -1.038 55.414 56.400 0.086 0.000 0.838 32 E CB 4.055 33.769 29.700 0.023 0.000 1.448 32 E HN 0.189 8.644 8.360 0.159 0.000 0.462 33 G N -1.765 107.077 108.800 0.069 0.000 2.663 33 G HA2 -0.255 3.737 3.960 0.053 0.000 0.686 33 G HA3 -0.255 3.761 3.960 0.093 0.000 0.686 33 G C -0.568 174.375 174.900 0.072 0.000 1.288 33 G CA -0.384 44.759 45.100 0.073 0.000 0.836 33 G HN -0.191 8.129 8.290 0.050 0.000 0.584 34 V N 0.239 120.184 119.914 0.052 0.000 2.575 34 V HA -0.134 4.000 4.120 0.023 0.000 0.242 34 V C -0.520 175.600 176.094 0.043 0.000 1.045 34 V CA 1.588 63.893 62.300 0.009 0.000 1.065 34 V CB 0.461 32.235 31.823 -0.083 0.000 0.717 34 V HN -0.069 8.153 8.190 0.054 0.000 0.467 35 Y N -2.572 117.790 120.300 0.102 0.000 2.683 35 Y HA 0.083 4.650 4.550 0.029 0.000 0.297 35 Y C -0.942 174.977 175.900 0.031 0.000 1.147 35 Y CA -1.575 56.540 58.100 0.024 0.000 1.274 35 Y CB -1.429 36.991 38.460 -0.067 0.000 1.143 35 Y HN -0.407 7.965 8.280 0.153 0.000 0.527 36 c N -2.132 116.590 118.600 0.204 0.000 2.594 36 c HA -0.396 4.287 4.570 0.188 0.000 0.258 36 c C -0.693 173.501 174.090 0.172 0.000 1.074 36 c CA 0.404 56.837 56.329 0.174 0.000 2.731 36 c CB -2.705 39.877 42.510 0.121 0.000 1.633 36 c HN 0.682 8.926 8.230 0.182 0.095 0.391 37 E N 1.108 121.413 120.200 0.174 0.000 2.756 37 E HA 0.111 4.738 4.350 0.146 -0.190 0.218 37 E C -1.358 175.302 176.600 0.100 0.000 1.042 37 E CA 0.274 56.755 56.400 0.135 0.000 1.713 37 E CB 2.950 32.712 29.700 0.103 0.000 2.443 37 E HN -0.282 8.180 8.360 0.170 0.000 1.080 38 I N 0.000 120.617 120.570 0.078 0.000 0.000 38 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 38 I CA 0.000 61.312 61.300 0.021 0.000 0.000 38 I CB 0.000 38.014 38.000 0.023 0.000 0.000 38 I HN 0.000 8.268 8.210 0.097 0.000 0.000