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 1za8_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGEScAMISF cFTEVIGcSc KNKVcYLNSI S 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 c HA 0.000 4.508 4.570 -0.103 0.000 0.325 1 c C 0.000 174.070 174.090 -0.033 0.000 1.270 1 c CA 0.000 56.279 56.329 -0.083 0.000 1.963 1 c CB 0.000 42.489 42.510 -0.035 0.000 2.134 2 G N 1.161 109.950 108.800 -0.017 0.000 2.273 2 G HA2 -0.429 3.544 3.960 0.021 0.000 0.280 2 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.280 2 G C -1.280 173.638 174.900 0.030 0.000 1.047 2 G CA 0.841 45.947 45.100 0.010 0.000 0.869 2 G HN 0.158 8.342 8.290 -0.037 0.084 0.502 3 E N -1.489 118.741 120.200 0.050 0.000 2.392 3 E HA 0.294 4.666 4.350 0.037 0.000 0.279 3 E C -2.320 174.314 176.600 0.058 0.000 0.964 3 E CA -1.811 54.616 56.400 0.045 0.000 0.777 3 E CB 2.338 32.059 29.700 0.035 0.000 1.249 3 E HN -0.075 8.328 8.360 0.072 0.000 0.449 4 S N 2.049 117.772 115.700 0.039 0.000 2.557 4 S HA 0.498 5.055 4.470 0.046 -0.059 0.291 4 S C -0.096 174.518 174.600 0.024 0.000 1.116 4 S CA -1.354 56.867 58.200 0.036 0.000 0.992 4 S CB 2.296 65.514 63.200 0.030 0.000 1.028 4 S HN 0.169 8.496 8.310 0.029 0.000 0.484 5 c N 1.169 119.784 118.600 0.026 0.000 2.271 5 c HA 0.506 5.134 4.570 0.031 -0.039 0.364 5 c C 1.446 175.553 174.090 0.030 0.000 1.337 5 c CA -2.764 53.584 56.329 0.032 0.000 1.753 5 c CB -2.472 40.065 42.510 0.045 0.000 2.123 5 c HN 0.326 8.477 8.230 0.026 0.095 0.577 6 A N 2.321 125.153 122.820 0.021 0.000 1.933 6 A HA -0.292 4.036 4.320 0.012 0.000 0.218 6 A C 0.472 178.068 177.584 0.020 0.000 1.175 6 A CA 2.839 54.886 52.037 0.016 0.000 0.628 6 A CB -0.404 18.603 19.000 0.012 0.000 0.814 6 A HN 0.350 8.393 8.150 0.020 0.119 0.444 7 M N -2.957 116.658 119.600 0.025 0.000 2.240 7 M HA -0.119 4.374 4.480 0.022 0.000 0.257 7 M C -0.527 175.797 176.300 0.040 0.000 1.107 7 M CA 1.415 56.731 55.300 0.027 0.000 1.169 7 M CB 0.834 33.448 32.600 0.025 0.000 1.307 7 M HN -0.146 8.142 8.290 0.025 0.017 0.447 8 I N -5.177 115.427 120.570 0.057 0.000 2.474 8 I HA 0.226 4.439 4.170 0.072 0.000 0.294 8 I C -0.510 175.672 176.117 0.108 0.000 1.005 8 I CA -1.143 60.209 61.300 0.086 0.000 1.113 8 I CB 1.816 39.888 38.000 0.119 0.000 1.289 8 I HN -0.487 7.754 8.210 0.052 0.000 0.436 9 S N 5.805 121.573 115.700 0.113 0.000 3.227 9 S HA -0.096 4.430 4.470 0.095 0.000 0.249 9 S C -1.239 173.497 174.600 0.228 0.000 1.322 9 S CA 0.208 58.481 58.200 0.122 0.000 1.253 9 S CB -1.888 61.362 63.200 0.083 0.000 1.076 9 S HN 0.542 8.908 8.310 0.094 0.000 0.471 10 F N 2.649 122.620 119.950 0.035 0.000 2.689 10 F HA 0.159 4.866 4.527 0.041 -0.155 0.332 10 F C -1.564 174.277 175.800 0.068 0.000 1.209 10 F CA -0.444 57.584 58.000 0.047 0.000 1.028 10 F CB 1.474 40.501 39.000 0.046 0.000 1.291 10 F HN -0.383 7.922 8.300 0.205 0.118 0.500 11 c N 7.107 125.480 118.600 -0.379 0.000 2.370 11 c HA 0.221 4.665 4.570 -0.210 0.000 0.354 11 c C -0.151 173.587 174.090 -0.586 0.000 1.218 11 c CA -0.811 55.313 56.329 -0.343 0.000 2.154 11 c CB 0.038 42.468 42.510 -0.134 0.000 2.391 11 c HN 1.019 9.619 8.230 -0.193 -0.486 0.540 12 F N 3.411 123.093 119.950 -0.447 0.000 2.186 12 F HA -0.204 4.028 4.527 -0.492 0.000 0.299 12 F C 1.338 176.997 175.800 -0.235 0.000 1.090 12 F CA 1.815 59.602 58.000 -0.356 0.000 1.307 12 F CB 0.512 39.401 39.000 -0.185 0.000 1.019 12 F HN 0.184 8.853 8.300 -0.029 -0.387 0.489 13 T N -0.749 113.668 114.554 -0.228 0.000 3.160 13 T HA -0.201 3.919 4.350 -0.384 0.000 0.257 13 T C 1.158 175.742 174.700 -0.193 0.000 1.147 13 T CA 1.445 63.396 62.100 -0.248 0.000 1.064 13 T CB -0.548 68.251 68.868 -0.115 0.000 0.949 13 T HN 0.057 8.628 8.240 -0.079 -0.379 0.526 14 E N 1.682 121.762 120.200 -0.198 0.000 2.106 14 E HA -0.226 4.154 4.350 -0.049 -0.059 0.192 14 E C 2.473 179.045 176.600 -0.047 0.000 0.984 14 E CA 3.104 59.449 56.400 -0.093 0.000 0.806 14 E CB -0.412 29.247 29.700 -0.068 0.000 0.750 14 E HN -0.670 7.306 8.360 -0.277 0.218 0.458 15 V N 0.432 120.293 119.914 -0.089 0.000 2.469 15 V HA -0.377 3.784 4.120 0.069 0.000 0.251 15 V C 1.419 177.471 176.094 -0.070 0.000 1.064 15 V CA 3.409 65.692 62.300 -0.028 0.000 1.066 15 V CB -0.015 31.776 31.823 -0.053 0.000 0.667 15 V HN -0.528 7.529 8.190 -0.202 0.012 0.461 16 I N -6.254 114.238 120.570 -0.131 0.000 3.419 16 I HA 0.195 4.314 4.170 -0.086 0.000 0.286 16 I C 0.424 176.503 176.117 -0.064 0.000 1.268 16 I CA 0.215 61.452 61.300 -0.106 0.000 1.414 16 I CB 0.317 38.232 38.000 -0.142 0.000 1.074 16 I HN -0.593 7.384 8.210 -0.187 0.121 0.457 17 G N -1.169 107.601 108.800 -0.050 0.000 3.511 17 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.218 17 G HA3 -0.180 3.761 3.960 -0.031 0.000 0.218 17 G C -0.427 174.464 174.900 -0.015 0.000 1.001 17 G CA -0.253 44.831 45.100 -0.027 0.000 0.877 17 G HN -0.567 7.518 8.290 -0.057 0.170 0.450 18 c N 1.763 120.346 118.600 -0.027 0.000 2.758 18 c HA -0.144 4.430 4.570 0.006 0.000 0.371 18 c C -0.303 173.800 174.090 0.021 0.000 1.342 18 c CA 0.464 56.791 56.329 -0.005 0.000 2.257 18 c CB -0.256 42.243 42.510 -0.019 0.000 2.621 18 c HN -0.205 7.993 8.230 -0.052 0.000 0.730 19 S N -0.930 114.800 115.700 0.050 0.000 2.546 19 S HA 0.177 4.861 4.470 0.062 -0.176 0.272 19 S C -1.363 173.279 174.600 0.070 0.000 1.140 19 S CA -1.777 56.459 58.200 0.061 0.000 0.920 19 S CB 1.682 64.917 63.200 0.059 0.000 1.083 19 S HN 0.513 8.758 8.310 0.068 0.106 0.476 20 c N 3.444 122.083 118.600 0.066 0.000 2.632 20 c HA -0.142 4.459 4.570 0.052 0.000 0.415 20 c C -0.255 173.854 174.090 0.031 0.000 1.332 20 c CA 0.536 56.898 56.329 0.054 0.000 1.874 20 c CB -1.180 41.371 42.510 0.068 0.000 2.596 20 c HN 0.605 9.312 8.230 0.079 -0.431 0.590 21 K N 9.323 129.722 120.400 -0.002 0.000 2.581 21 K HA 0.224 4.531 4.320 -0.021 0.000 0.249 21 K C -0.815 175.733 176.600 -0.087 0.000 0.966 21 K CA -0.301 55.960 56.287 -0.043 0.000 0.811 21 K CB 2.962 35.425 32.500 -0.061 0.000 1.223 21 K HN 0.582 8.723 8.250 -0.004 0.106 0.438 22 N N 4.382 123.045 118.700 -0.063 0.000 2.707 22 N HA -0.446 4.269 4.740 -0.042 0.000 0.253 22 N C -0.247 175.225 175.510 -0.062 0.000 0.998 22 N CA 1.225 54.236 53.050 -0.066 0.000 0.751 22 N CB -2.130 36.304 38.487 -0.089 0.000 0.920 22 N HN 0.821 9.176 8.380 -0.041 0.000 0.539 23 K N -8.232 112.148 120.400 -0.034 0.000 3.610 23 K HA -0.540 3.780 4.320 -0.000 0.000 0.283 23 K C -2.369 174.222 176.600 -0.015 0.000 1.210 23 K CA 2.321 58.598 56.287 -0.017 0.000 1.026 23 K CB -0.528 31.963 32.500 -0.016 0.000 1.295 23 K HN 0.228 8.458 8.250 -0.022 0.007 0.468 24 V N -1.769 118.116 119.914 -0.048 0.000 2.513 24 V HA 0.175 4.314 4.120 0.031 0.000 0.299 24 V C -1.485 174.636 176.094 0.046 0.000 1.035 24 V CA -1.602 60.690 62.300 -0.014 0.000 0.889 24 V CB 2.621 34.396 31.823 -0.080 0.000 0.988 24 V HN -0.189 7.747 8.190 -0.089 0.200 0.440 25 c N 8.339 127.024 118.600 0.142 0.000 2.464 25 c HA 0.218 5.012 4.570 0.118 -0.153 0.370 25 c C -0.845 173.461 174.090 0.361 0.000 1.267 25 c CA -0.208 56.220 56.329 0.165 0.000 1.781 25 c CB -2.834 39.724 42.510 0.080 0.000 2.431 25 c HN 0.456 8.659 8.230 0.128 0.103 0.556 26 Y N 3.303 123.599 120.300 -0.007 0.000 2.570 26 Y HA 0.691 5.391 4.550 -0.009 -0.155 0.345 26 Y C -1.940 173.955 175.900 -0.009 0.000 1.014 26 Y CA -2.746 55.349 58.100 -0.007 0.000 1.063 26 Y CB 4.892 43.350 38.460 -0.003 0.000 1.272 26 Y HN 0.757 9.189 8.280 0.252 0.000 0.477 27 L N 0.857 122.106 121.223 0.043 0.000 2.471 27 L HA 0.526 4.892 4.340 0.043 0.000 0.263 27 L C -0.471 176.399 176.870 0.001 0.000 0.985 27 L CA -0.656 54.192 54.840 0.013 0.000 0.868 27 L CB 1.984 44.025 42.059 -0.030 0.000 1.203 27 L HN 0.717 8.780 8.230 -0.087 0.115 0.429 28 N N 7.467 126.190 118.700 0.037 0.000 2.740 28 N HA -0.382 4.382 4.740 0.041 0.000 0.248 28 N C -0.529 175.005 175.510 0.040 0.000 1.062 28 N CA 0.730 53.798 53.050 0.031 0.000 0.704 28 N CB -0.963 37.527 38.487 0.005 0.000 0.968 28 N HN 0.934 9.347 8.380 0.054 0.000 0.547 29 S N -8.614 107.155 115.700 0.115 0.000 3.084 29 S HA -0.429 4.311 4.470 0.450 0.000 0.277 29 S C -1.063 173.523 174.600 -0.023 0.000 1.295 29 S CA 1.676 59.996 58.200 0.199 0.000 1.170 29 S CB -0.002 63.273 63.200 0.125 0.000 1.412 29 S HN 0.257 8.660 8.310 0.156 0.000 0.669 30 I N 1.597 122.045 120.570 -0.204 0.000 2.365 30 I HA 0.068 4.033 4.170 -0.343 0.000 0.291 30 I C 0.322 175.955 176.117 -0.808 0.000 1.004 30 I CA -1.895 59.175 61.300 -0.383 0.000 1.311 30 I CB 0.083 37.965 38.000 -0.197 0.000 1.401 30 I HN -0.453 7.474 8.210 -0.097 0.225 0.491 31 S N 0.000 115.147 115.700 -0.922 0.000 2.498 31 S HA 0.000 3.507 4.470 -1.554 0.031 0.327 31 S CA 0.000 57.678 58.200 -0.870 0.000 1.107 31 S CB 0.000 62.952 63.200 -0.413 0.000 0.593 31 S HN 0.000 7.930 8.310 -0.633 0.000 0.517