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 1i25_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFEcSFScEI EKEGDKPcKK KKcKGGWKcK FNMcVKV 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 L HA 0.000 4.402 4.340 0.104 0.000 0.249 1 L C 0.000 176.910 176.870 0.067 0.000 1.165 1 L CA 0.000 54.881 54.840 0.069 0.000 0.813 1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 2 F N 4.134 124.086 119.950 0.004 0.000 2.444 2 F HA 0.028 4.556 4.527 0.002 0.000 0.331 2 F C 0.374 176.178 175.800 0.007 0.000 1.167 2 F CA -0.002 58.000 58.000 0.004 0.000 1.262 2 F CB 1.815 40.818 39.000 0.005 0.000 1.196 2 F HN 0.163 8.662 8.300 0.331 0.000 0.583 3 E N 2.520 122.779 120.200 0.098 0.000 2.392 3 E HA -0.157 4.215 4.350 0.037 0.000 0.264 3 E C -1.264 175.428 176.600 0.153 0.000 1.024 3 E CA 0.911 57.362 56.400 0.084 0.000 0.903 3 E CB 0.562 30.279 29.700 0.030 0.000 0.963 3 E HN 0.174 8.478 8.360 -0.094 0.000 0.432 4 c N 6.526 125.187 118.600 0.103 0.000 2.499 4 c HA 0.004 4.651 4.570 0.129 0.000 0.386 4 c C 0.122 174.275 174.090 0.106 0.000 1.293 4 c CA 1.091 57.487 56.329 0.111 0.000 1.884 4 c CB -0.348 42.215 42.510 0.088 0.000 2.509 4 c HN 0.027 8.300 8.230 0.071 0.000 0.566 5 S N 5.018 120.798 115.700 0.133 0.000 2.441 5 S HA 0.083 4.601 4.470 0.081 0.000 0.224 5 S C 0.222 174.921 174.600 0.164 0.000 1.043 5 S CA 2.402 60.677 58.200 0.124 0.000 0.948 5 S CB 0.790 64.067 63.200 0.129 0.000 0.810 5 S HN 0.412 8.809 8.310 0.145 0.000 0.504 6 F N -0.183 119.787 119.950 0.033 0.000 2.692 6 F HA 0.082 4.634 4.527 0.042 0.000 0.303 6 F C -1.258 174.571 175.800 0.047 0.000 1.114 6 F CA -0.002 58.021 58.000 0.039 0.000 1.361 6 F CB 0.749 39.769 39.000 0.033 0.000 1.063 6 F HN -0.298 8.189 8.300 0.311 0.000 0.550 7 S N -3.135 112.616 115.700 0.084 0.000 2.720 7 S HA 0.090 4.560 4.470 -0.001 0.000 0.278 7 S C -1.644 172.971 174.600 0.025 0.000 1.172 7 S CA -0.168 58.059 58.200 0.044 0.000 1.019 7 S CB 1.938 65.195 63.200 0.096 0.000 1.049 7 S HN -0.711 7.587 8.310 0.106 0.076 0.483 8 c N 7.773 126.376 118.600 0.006 0.000 2.689 8 c HA 0.318 4.897 4.570 0.014 0.000 0.336 8 c C 0.717 174.811 174.090 0.006 0.000 1.304 8 c CA -0.056 56.279 56.329 0.011 0.000 1.860 8 c CB -0.112 42.407 42.510 0.015 0.000 2.405 8 c HN 0.795 9.021 8.230 -0.005 0.000 0.557 9 E N 0.762 120.961 120.200 -0.002 0.000 2.033 9 E HA -0.065 4.273 4.350 -0.020 0.000 0.189 9 E C 0.312 176.895 176.600 -0.028 0.000 0.979 9 E CA 1.668 58.053 56.400 -0.025 0.000 0.802 9 E CB 0.691 30.356 29.700 -0.057 0.000 0.763 9 E HN -0.050 8.311 8.360 0.002 0.000 0.449 10 I N -1.643 118.915 120.570 -0.021 0.000 2.822 10 I HA 0.110 4.268 4.170 -0.021 0.000 0.312 10 I C 0.492 176.616 176.117 0.011 0.000 1.011 10 I CA -1.098 60.194 61.300 -0.013 0.000 1.105 10 I CB 1.855 39.844 38.000 -0.019 0.000 1.291 10 I HN -0.287 7.914 8.210 -0.015 0.000 0.474 11 E N 3.089 123.297 120.200 0.013 0.000 2.320 11 E HA -0.013 4.356 4.350 0.032 0.000 0.234 11 E C -1.191 175.431 176.600 0.037 0.000 1.290 11 E CA -0.125 56.290 56.400 0.026 0.000 1.545 11 E CB -1.137 28.574 29.700 0.017 0.000 1.379 11 E HN 0.342 8.705 8.360 0.005 0.000 0.437 12 K N -0.552 119.876 120.400 0.046 0.000 2.579 12 K HA 0.241 4.591 4.320 0.049 0.000 0.250 12 K C -1.609 175.042 176.600 0.086 0.000 0.952 12 K CA -0.623 55.697 56.287 0.055 0.000 0.857 12 K CB 2.151 34.677 32.500 0.043 0.000 1.123 12 K HN -0.805 7.376 8.250 0.045 0.096 0.433 13 E N 4.861 125.116 120.200 0.091 0.000 2.086 13 E HA -0.141 4.328 4.350 0.197 0.000 0.190 13 E C 0.326 176.988 176.600 0.103 0.000 0.975 13 E CA 1.857 58.335 56.400 0.130 0.000 0.813 13 E CB 0.965 30.724 29.700 0.098 0.000 0.768 13 E HN -0.088 8.315 8.360 0.072 0.000 0.457 14 G N -1.546 107.287 108.800 0.056 0.000 3.967 14 G HA2 -0.089 3.898 3.960 0.045 0.000 0.210 14 G HA3 -0.089 3.878 3.960 0.011 0.000 0.210 14 G C -0.410 174.496 174.900 0.010 0.000 1.127 14 G CA 0.097 45.215 45.100 0.030 0.000 0.887 14 G HN -0.328 7.992 8.290 0.049 0.000 0.367 15 D N 0.645 121.045 120.400 -0.000 0.000 2.431 15 D HA 0.035 4.672 4.640 -0.005 0.000 0.235 15 D C -0.314 175.988 176.300 0.004 0.000 0.980 15 D CA 0.764 54.760 54.000 -0.005 0.000 0.912 15 D CB 0.991 41.779 40.800 -0.021 0.000 1.056 15 D HN 0.004 8.524 8.370 -0.003 -0.152 0.494 16 K N -0.728 119.679 120.400 0.011 0.000 2.444 16 K HA 0.531 4.861 4.320 0.016 0.000 0.252 16 K C -2.817 173.802 176.600 0.032 0.000 0.993 16 K CA -2.487 53.812 56.287 0.019 0.000 0.847 16 K CB 0.893 33.403 32.500 0.016 0.000 1.340 16 K HN -0.305 7.952 8.250 0.012 0.000 0.446 17 P HA 0.289 4.731 4.420 0.038 0.000 0.274 17 P C -0.765 176.566 177.300 0.053 0.000 1.237 17 P CA -0.584 62.540 63.100 0.038 0.000 0.793 17 P CB 0.613 32.331 31.700 0.030 0.000 0.977 18 c N -4.917 113.716 118.600 0.054 0.000 3.336 18 c HA 0.393 5.012 4.570 0.082 0.000 0.339 18 c C -1.481 172.637 174.090 0.048 0.000 1.468 18 c CA -2.355 54.015 56.329 0.068 0.000 1.287 18 c CB 3.163 45.725 42.510 0.086 0.000 1.682 18 c HN 0.138 8.395 8.230 0.045 0.000 0.451 19 K N -1.398 119.029 120.400 0.044 0.000 2.177 19 K HA 0.413 4.960 4.320 0.013 -0.219 0.238 19 K C -0.119 176.492 176.600 0.019 0.000 1.015 19 K CA -1.896 54.402 56.287 0.018 0.000 0.922 19 K CB 2.501 34.999 32.500 -0.004 0.000 1.127 19 K HN -0.020 8.266 8.250 0.061 0.000 0.469 20 K N 0.296 120.700 120.400 0.006 0.000 2.322 20 K HA -0.091 4.236 4.320 0.012 0.000 0.283 20 K C -0.593 176.008 176.600 0.002 0.000 1.042 20 K CA -0.029 56.261 56.287 0.006 0.000 0.958 20 K CB 0.716 33.215 32.500 -0.001 0.000 0.984 20 K HN 0.282 8.532 8.250 -0.001 0.000 0.473 21 K N 3.738 124.142 120.400 0.007 0.000 2.156 21 K HA 0.010 4.326 4.320 -0.007 0.000 0.271 21 K C -0.479 176.116 176.600 -0.008 0.000 0.995 21 K CA -0.343 55.943 56.287 -0.000 0.000 0.890 21 K CB 1.088 33.593 32.500 0.009 0.000 1.073 21 K HN 0.190 8.448 8.250 0.013 0.000 0.454 22 K N 4.864 125.254 120.400 -0.017 0.000 2.263 22 K HA 0.074 4.391 4.320 -0.005 0.000 0.282 22 K C -0.398 176.184 176.600 -0.031 0.000 1.089 22 K CA -0.427 55.851 56.287 -0.016 0.000 0.907 22 K CB -1.289 31.200 32.500 -0.019 0.000 1.148 22 K HN 0.206 8.442 8.250 -0.023 0.000 0.470 23 c N 3.359 121.948 118.600 -0.018 0.000 2.640 23 c HA 0.034 4.534 4.570 -0.116 0.000 0.330 23 c C -0.094 173.971 174.090 -0.042 0.000 1.416 23 c CA -0.510 55.790 56.329 -0.048 0.000 2.396 23 c CB 0.684 43.214 42.510 0.034 0.000 2.330 23 c HN 0.416 8.649 8.230 0.005 0.000 0.704 24 K N 0.896 121.229 120.400 -0.112 0.000 2.286 24 K HA -0.080 4.210 4.320 -0.051 0.000 0.256 24 K C 2.232 178.908 176.600 0.128 0.000 0.999 24 K CA 0.621 56.889 56.287 -0.032 0.000 0.908 24 K CB 0.539 32.938 32.500 -0.168 0.000 0.981 24 K HN 0.134 8.218 8.250 -0.277 0.000 0.500 25 G N 0.745 109.615 108.800 0.116 0.000 2.422 25 G HA2 -0.124 3.889 3.960 0.088 0.000 0.218 25 G HA3 -0.124 3.885 3.960 0.081 0.000 0.218 25 G C 0.132 175.122 174.900 0.150 0.000 1.140 25 G CA 1.353 46.519 45.100 0.109 0.000 0.775 25 G HN 0.383 8.724 8.290 0.085 0.000 0.545 26 G N -1.118 107.818 108.800 0.227 0.000 3.314 26 G HA2 0.075 4.086 3.960 0.086 0.000 0.238 26 G HA3 0.075 4.128 3.960 0.155 0.000 0.238 26 G C -1.656 173.335 174.900 0.151 0.000 1.184 26 G CA -0.700 44.501 45.100 0.169 0.000 0.806 26 G HN -0.217 8.236 8.290 0.271 0.000 0.536 27 W N -1.310 119.990 121.300 -0.001 0.000 2.689 27 W HA 0.146 4.804 4.660 -0.003 0.000 0.340 27 W C -1.838 174.680 176.519 -0.001 0.000 1.060 27 W CA -0.763 56.581 57.345 -0.002 0.000 1.218 27 W CB 2.745 32.203 29.460 -0.002 0.000 1.410 27 W HN -0.673 7.552 8.180 0.405 0.197 0.528 28 K N 1.729 122.217 120.400 0.147 0.000 2.274 28 K HA 0.426 4.804 4.320 0.097 0.000 0.262 28 K C -1.133 175.536 176.600 0.117 0.000 0.961 28 K CA -1.790 54.554 56.287 0.096 0.000 0.833 28 K CB 2.346 34.861 32.500 0.024 0.000 1.102 28 K HN 1.101 9.276 8.250 0.063 0.112 0.436 29 c N 6.773 125.435 118.600 0.103 0.000 2.514 29 c HA 0.035 4.666 4.570 0.102 0.000 0.392 29 c C -0.107 174.034 174.090 0.085 0.000 1.294 29 c CA 0.526 56.908 56.329 0.089 0.000 1.957 29 c CB -0.650 41.899 42.510 0.065 0.000 2.541 29 c HN 0.743 9.028 8.230 0.091 0.000 0.569 30 K N 5.610 126.068 120.400 0.096 0.000 2.443 30 K HA 0.118 4.548 4.320 0.183 0.000 0.284 30 K C 0.930 177.678 176.600 0.248 0.000 0.992 30 K CA -1.224 55.164 56.287 0.168 0.000 1.292 30 K CB 1.360 33.928 32.500 0.112 0.000 1.705 30 K HN -0.193 8.104 8.250 0.078 0.000 0.778 31 F N -0.357 119.580 119.950 -0.023 0.000 2.026 31 F HA -0.265 4.257 4.527 -0.008 0.000 0.296 31 F C 0.274 176.056 175.800 -0.031 0.000 1.133 31 F CA 2.741 60.730 58.000 -0.018 0.000 1.188 31 F CB 0.175 39.167 39.000 -0.012 0.000 0.968 31 F HN 0.107 8.741 8.300 0.556 0.000 0.476 32 N N -4.223 114.565 118.700 0.147 0.000 2.475 32 N HA 0.053 4.789 4.740 -0.007 0.000 0.272 32 N C -2.099 173.278 175.510 -0.221 0.000 1.482 32 N CA -0.061 52.977 53.050 -0.020 0.000 0.863 32 N CB 1.549 40.055 38.487 0.031 0.000 1.400 32 N HN -0.244 8.240 8.380 0.173 0.000 0.489 33 M N -1.435 118.089 119.600 -0.126 0.000 2.325 33 M HA 0.237 4.543 4.480 -0.289 0.000 0.285 33 M C -2.367 173.921 176.300 -0.019 0.000 1.119 33 M CA -0.642 54.553 55.300 -0.174 0.000 0.959 33 M CB 2.915 35.401 32.600 -0.191 0.000 1.737 33 M HN -0.735 7.546 8.290 -0.015 0.000 0.486 34 c N 7.521 126.142 118.600 0.035 0.000 2.347 34 c HA 0.335 5.128 4.570 0.145 -0.136 0.353 34 c C -0.856 173.427 174.090 0.321 0.000 1.273 34 c CA -1.034 55.399 56.329 0.174 0.000 1.861 34 c CB -1.029 41.582 42.510 0.168 0.000 2.420 34 c HN 0.478 8.702 8.230 -0.010 0.000 0.542 35 V N 7.907 127.956 119.914 0.226 0.000 2.962 35 V HA 0.318 4.479 4.120 0.068 0.000 0.313 35 V C -0.867 175.035 176.094 -0.321 0.000 1.099 35 V CA -1.575 60.729 62.300 0.006 0.000 0.971 35 V CB 4.719 36.514 31.823 -0.047 0.000 1.028 35 V HN 0.958 9.245 8.190 0.162 0.000 0.430 36 K N 3.563 123.389 120.400 -0.956 0.000 2.485 36 K HA -0.247 3.373 4.320 -1.360 -0.116 0.277 36 K C -0.685 175.651 176.600 -0.439 0.000 0.990 36 K CA 1.277 56.941 56.287 -1.037 0.000 0.994 36 K CB 0.278 32.152 32.500 -1.044 0.000 0.906 36 K HN 0.286 7.885 8.250 -1.085 0.000 0.488 37 V N 0.000 119.733 119.914 -0.302 0.000 2.409 37 V HA 0.000 4.045 4.120 -0.126 0.000 0.244 37 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 37 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 37 V HN 0.000 7.992 8.190 -0.331 0.000 0.556