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 2kza_1_A DATA FIRST_RESID 93 DATA SEQUENCE cVATRNScKP AAAAccDPcA ScYcRFFRSA cYcRVLSLNc 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 93 c HA 0.000 4.581 4.570 0.018 0.000 0.325 93 c C 0.000 174.102 174.090 0.021 0.000 1.270 93 c CA 0.000 56.340 56.329 0.017 0.000 1.963 93 c CB 0.000 42.521 42.510 0.018 0.000 2.134 94 V N 3.390 123.320 119.914 0.028 0.000 2.446 94 V HA -0.135 4.002 4.120 0.030 0.000 0.276 94 V C -0.064 176.049 176.094 0.031 0.000 1.030 94 V CA 0.959 63.279 62.300 0.034 0.000 1.033 94 V CB 0.301 32.154 31.823 0.051 0.000 0.993 94 V HN 0.058 8.231 8.190 0.029 0.034 0.477 95 A N 7.855 130.689 122.820 0.024 0.000 1.821 95 A HA -0.098 4.233 4.320 0.018 0.000 0.215 95 A C -0.388 177.211 177.584 0.026 0.000 1.214 95 A CA 1.771 53.819 52.037 0.019 0.000 0.608 95 A CB 0.331 19.336 19.000 0.009 0.000 0.862 95 A HN 0.433 8.595 8.150 0.020 0.000 0.448 96 T N -3.118 111.451 114.554 0.025 0.000 2.957 96 T HA 0.089 4.586 4.350 0.061 -0.111 0.336 96 T C -1.268 173.445 174.700 0.022 0.000 1.462 96 T CA -0.595 61.527 62.100 0.036 0.000 1.073 96 T CB 2.078 70.959 68.868 0.021 0.000 1.319 96 T HN -0.767 7.481 8.240 0.014 0.000 0.485 97 R N 0.785 121.329 120.500 0.073 0.000 3.358 97 R HA -0.508 3.970 4.340 0.230 0.000 0.248 97 R C -1.608 174.580 176.300 -0.186 0.000 0.981 97 R CA 1.475 57.546 56.100 -0.049 0.000 0.662 97 R CB -1.859 28.329 30.300 -0.186 0.000 1.037 97 R HN 0.521 8.776 8.270 0.137 0.097 0.460 98 N N -1.360 117.351 118.700 0.018 0.000 2.638 98 N HA -0.067 4.634 4.740 -0.064 0.000 0.220 98 N C -1.053 174.523 175.510 0.110 0.000 1.031 98 N CA 0.596 53.652 53.050 0.011 0.000 1.062 98 N CB 1.664 40.164 38.487 0.022 0.000 1.406 98 N HN -0.073 8.358 8.380 0.108 0.014 0.495 99 S N -3.877 111.917 115.700 0.156 0.000 2.537 99 S HA 0.142 4.884 4.470 0.221 -0.139 0.271 99 S C -0.895 173.786 174.600 0.135 0.000 1.148 99 S CA -0.845 57.452 58.200 0.161 0.000 0.868 99 S CB 1.408 64.666 63.200 0.096 0.000 1.115 99 S HN -0.650 7.741 8.310 0.135 0.000 0.461 100 c N 4.308 122.972 118.600 0.107 0.000 4.828 100 c HA 0.218 4.829 4.570 0.069 0.000 0.245 100 c C -1.240 172.874 174.090 0.039 0.000 1.813 100 c CA -0.805 55.560 56.329 0.059 0.000 1.498 100 c CB 0.770 43.288 42.510 0.013 0.000 1.809 100 c HN 0.504 8.800 8.230 0.110 0.000 0.642 101 K N -0.210 120.205 120.400 0.025 0.000 4.776 101 K HA -0.271 4.054 4.320 0.009 0.000 0.268 101 K C -1.993 174.619 176.600 0.021 0.000 0.676 101 K CA 0.066 56.364 56.287 0.019 0.000 0.675 101 K CB -1.378 31.136 32.500 0.024 0.000 2.142 101 K HN 0.268 8.529 8.250 0.019 0.000 0.376 102 P HA -0.029 4.404 4.420 0.021 0.000 0.244 102 P C -1.491 175.817 177.300 0.013 0.000 1.723 102 P CA -0.198 62.912 63.100 0.016 0.000 1.110 102 P CB -0.858 30.850 31.700 0.013 0.000 1.972 103 A N 4.373 127.202 122.820 0.014 0.000 1.821 103 A HA -0.220 4.105 4.320 0.009 0.000 0.215 103 A C 0.141 177.731 177.584 0.010 0.000 1.216 103 A CA 2.427 54.471 52.037 0.011 0.000 0.615 103 A CB -0.208 18.799 19.000 0.013 0.000 0.862 103 A HN 0.321 8.443 8.150 0.017 0.039 0.450 104 A N -1.763 121.064 122.820 0.011 0.000 2.066 104 A HA -0.030 4.295 4.320 0.009 0.000 0.198 104 A C -1.195 176.396 177.584 0.011 0.000 1.405 104 A CA 0.605 52.648 52.037 0.010 0.000 0.973 104 A CB 0.533 19.539 19.000 0.009 0.000 1.026 104 A HN 0.260 8.417 8.150 0.013 0.000 0.474 105 A N -1.539 121.289 122.820 0.013 0.000 3.024 105 A HA 0.025 4.354 4.320 0.015 0.000 0.251 105 A C -2.184 175.410 177.584 0.018 0.000 1.267 105 A CA 1.084 53.130 52.037 0.015 0.000 1.050 105 A CB -0.172 18.835 19.000 0.012 0.000 1.400 105 A HN -0.407 7.752 8.150 0.014 0.000 0.756 106 A N -1.499 121.334 122.820 0.022 0.000 2.992 106 A HA 0.260 4.659 4.320 0.026 -0.063 0.263 106 A C -2.442 175.163 177.584 0.036 0.000 0.928 106 A CA 0.094 52.148 52.037 0.028 0.000 1.061 106 A CB -0.506 18.511 19.000 0.029 0.000 1.173 106 A HN 0.095 8.258 8.150 0.021 0.000 0.482 107 c N -1.078 117.542 118.600 0.034 0.000 3.884 107 c HA 0.199 4.800 4.570 0.051 0.000 0.367 107 c C -1.456 172.655 174.090 0.034 0.000 2.861 107 c CA -1.203 55.150 56.329 0.041 0.000 1.539 107 c CB -0.691 41.843 42.510 0.040 0.000 2.744 107 c HN -0.239 8.008 8.230 0.028 0.000 0.399 108 c N 3.084 121.701 118.600 0.028 0.000 2.616 108 c HA -0.161 4.421 4.570 0.020 0.000 0.402 108 c C -1.532 172.573 174.090 0.025 0.000 1.436 108 c CA -0.130 56.212 56.329 0.023 0.000 1.521 108 c CB -1.888 40.633 42.510 0.018 0.000 2.413 108 c HN -0.025 8.222 8.230 0.027 0.000 0.617 109 D N 4.152 124.566 120.400 0.024 0.000 2.484 109 D HA 0.222 4.874 4.640 0.020 0.000 0.223 109 D C -1.286 175.026 176.300 0.020 0.000 1.350 109 D CA -0.601 53.413 54.000 0.024 0.000 0.940 109 D CB 2.698 43.518 40.800 0.033 0.000 1.525 109 D HN -0.206 8.177 8.370 0.022 0.000 0.504 110 P HA 0.086 4.514 4.420 0.013 0.000 0.234 110 P C -0.645 176.662 177.300 0.011 0.000 1.167 110 P CA 1.434 64.541 63.100 0.012 0.000 0.763 110 P CB 0.156 31.862 31.700 0.010 0.000 0.835 111 c N -3.044 115.563 118.600 0.013 0.000 3.038 111 c HA 0.316 4.891 4.570 0.008 0.000 0.279 111 c C -0.954 173.144 174.090 0.013 0.000 1.276 111 c CA -0.766 55.569 56.329 0.010 0.000 1.697 111 c CB -0.685 41.830 42.510 0.008 0.000 2.032 111 c HN 0.237 8.393 8.230 0.015 0.083 0.636 112 A N -2.211 120.621 122.820 0.020 0.000 2.464 112 A HA 0.270 4.603 4.320 0.021 0.000 0.268 112 A C -2.470 175.133 177.584 0.032 0.000 1.244 112 A CA -1.456 50.598 52.037 0.028 0.000 0.871 112 A CB 2.507 21.531 19.000 0.041 0.000 1.400 112 A HN -0.461 7.522 8.150 0.021 0.180 0.455 113 S N -2.885 112.843 115.700 0.046 0.000 2.570 113 S HA 0.240 4.731 4.470 0.036 0.000 0.270 113 S C -1.588 173.052 174.600 0.066 0.000 1.149 113 S CA -1.343 56.885 58.200 0.046 0.000 0.837 113 S CB 2.746 65.969 63.200 0.038 0.000 1.124 113 S HN 0.143 8.377 8.310 0.056 0.110 0.465 114 c N 5.778 124.403 118.600 0.042 0.000 2.663 114 c HA -0.021 4.689 4.570 0.035 -0.118 0.379 114 c C -0.539 173.555 174.090 0.007 0.000 1.255 114 c CA -0.112 56.229 56.329 0.020 0.000 1.503 114 c CB -2.509 39.995 42.510 -0.009 0.000 2.187 114 c HN 0.455 8.702 8.230 0.028 0.000 0.580 115 Y N 9.146 129.359 120.300 -0.145 0.000 2.361 115 Y HA 0.297 4.757 4.550 -0.150 0.000 0.332 115 Y C -2.209 173.457 175.900 -0.390 0.000 1.101 115 Y CA -0.356 57.618 58.100 -0.210 0.000 1.137 115 Y CB 3.403 41.771 38.460 -0.154 0.000 1.207 115 Y HN 0.347 8.682 8.280 0.090 0.000 0.463 116 c N 5.057 122.912 118.600 -1.242 0.000 2.667 116 c HA 0.296 4.308 4.570 -0.930 0.000 0.323 116 c C -1.326 171.988 174.090 -1.294 0.000 1.214 116 c CA -0.984 54.719 56.329 -1.043 0.000 1.721 116 c CB 3.625 45.828 42.510 -0.512 0.000 2.275 116 c HN 0.294 7.865 8.230 -1.098 0.000 0.491 117 R N -1.056 119.060 120.500 -0.641 0.000 3.055 117 R HA 0.246 4.310 4.340 -0.459 0.000 0.231 117 R C 0.967 177.179 176.300 -0.146 0.000 1.443 117 R CA -1.945 53.959 56.100 -0.328 0.000 1.063 117 R CB 0.122 30.451 30.300 0.049 0.000 1.514 117 R HN -0.294 7.713 8.270 -0.438 0.000 0.510 118 F N -0.553 119.421 119.950 0.041 0.000 2.045 118 F HA -0.425 4.119 4.527 0.030 0.000 0.297 118 F C 1.347 177.207 175.800 0.099 0.000 1.114 118 F CA 3.212 61.252 58.000 0.067 0.000 1.207 118 F CB -0.510 38.550 39.000 0.101 0.000 0.964 118 F HN 0.183 8.460 8.300 -0.038 0.000 0.486 119 F N -1.950 118.105 119.950 0.174 0.000 2.087 119 F HA -0.364 4.214 4.527 0.085 0.000 0.299 119 F C 0.124 175.930 175.800 0.010 0.000 1.100 119 F CA 1.942 59.990 58.000 0.079 0.000 1.226 119 F CB 0.038 39.081 39.000 0.072 0.000 0.983 119 F HN -0.490 8.134 8.300 0.539 0.000 0.479 120 R N -3.602 116.930 120.500 0.052 0.000 3.953 120 R HA -0.327 3.939 4.340 -0.143 -0.012 0.340 120 R C -1.036 175.205 176.300 -0.099 0.000 1.195 120 R CA 1.048 57.092 56.100 -0.093 0.000 0.929 120 R CB -1.705 28.521 30.300 -0.123 0.000 1.402 120 R HN -0.344 7.908 8.270 0.114 0.086 0.540 121 S N -3.074 112.623 115.700 -0.005 0.000 2.554 121 S HA 0.036 4.470 4.470 -0.059 0.000 0.227 121 S C -0.174 174.519 174.600 0.156 0.000 1.050 121 S CA 0.754 58.963 58.200 0.014 0.000 0.927 121 S CB 1.106 64.218 63.200 -0.146 0.000 0.859 121 S HN -0.259 8.103 8.310 0.175 0.053 0.494 122 A N 1.250 124.216 122.820 0.244 0.000 3.215 122 A HA 0.166 4.581 4.320 0.158 0.000 0.320 122 A C -0.823 176.833 177.584 0.119 0.000 1.084 122 A CA -1.035 51.121 52.037 0.199 0.000 0.969 122 A CB -0.553 18.590 19.000 0.239 0.000 1.064 122 A HN -0.368 7.973 8.150 0.319 0.000 0.513 123 c N 0.607 119.187 118.600 -0.032 0.000 2.656 123 c HA 0.088 4.387 4.570 -0.562 -0.066 0.391 123 c C -0.813 173.225 174.090 -0.087 0.000 1.300 123 c CA -0.079 56.096 56.329 -0.256 0.000 2.302 123 c CB -1.159 41.217 42.510 -0.224 0.000 2.655 123 c HN -0.161 8.061 8.230 -0.013 0.000 0.656 124 Y N -4.738 115.595 120.300 0.055 0.000 2.597 124 Y HA 0.326 4.873 4.550 0.053 0.034 0.340 124 Y C -1.499 174.459 175.900 0.098 0.000 1.097 124 Y CA -2.822 55.322 58.100 0.075 0.000 1.037 124 Y CB 1.277 39.788 38.460 0.084 0.000 1.305 124 Y HN 0.680 8.471 8.280 -0.815 0.000 0.463 125 c N 2.696 121.453 118.600 0.260 0.000 2.573 125 c HA 0.019 4.816 4.570 0.132 -0.148 0.369 125 c C -0.351 173.868 174.090 0.216 0.000 1.205 125 c CA 1.187 57.622 56.329 0.176 0.000 1.535 125 c CB -2.617 39.961 42.510 0.113 0.000 2.159 125 c HN 0.910 9.289 8.230 0.248 0.000 0.558 126 R N 6.209 126.844 120.500 0.225 0.000 2.393 126 R HA 0.370 4.814 4.340 0.172 0.000 0.310 126 R C -1.472 174.867 176.300 0.064 0.000 0.968 126 R CA -1.553 54.653 56.100 0.176 0.000 0.867 126 R CB 3.518 33.935 30.300 0.195 0.000 1.124 126 R HN 0.464 8.858 8.270 0.206 0.000 0.450 127 V N 3.991 123.923 119.914 0.029 0.000 2.381 127 V HA -0.038 4.091 4.120 0.015 0.000 0.257 127 V C -1.151 174.927 176.094 -0.027 0.000 1.057 127 V CA 0.464 62.767 62.300 0.005 0.000 1.013 127 V CB -0.664 31.161 31.823 0.003 0.000 1.069 127 V HN 0.418 8.629 8.190 0.035 0.000 0.484 128 L N 5.967 127.175 121.223 -0.026 0.000 2.783 128 L HA 0.183 4.479 4.340 -0.073 0.000 0.236 128 L C 0.813 177.667 176.870 -0.027 0.000 1.225 128 L CA 0.543 55.356 54.840 -0.045 0.000 1.026 128 L CB -0.360 41.677 42.059 -0.038 0.000 1.314 128 L HN 0.209 8.436 8.230 -0.006 0.000 0.489 129 S N 0.878 116.566 115.700 -0.019 0.000 2.566 129 S HA -0.076 4.386 4.470 -0.012 0.000 0.234 129 S C 0.228 174.819 174.600 -0.015 0.000 1.075 129 S CA 0.456 58.649 58.200 -0.013 0.000 0.926 129 S CB 0.501 63.698 63.200 -0.006 0.000 0.811 129 S HN -0.198 7.998 8.310 -0.018 0.103 0.518 130 L N -2.074 119.139 121.223 -0.016 0.000 4.179 130 L HA -0.355 3.975 4.340 -0.016 0.000 0.418 130 L C -0.746 176.117 176.870 -0.011 0.000 1.168 130 L CA 1.207 56.037 54.840 -0.016 0.000 0.972 130 L CB -1.913 40.133 42.059 -0.020 0.000 2.005 130 L HN 0.122 8.342 8.230 -0.017 0.000 0.935 131 N N -2.477 116.218 118.700 -0.008 0.000 2.419 131 N HA 0.034 4.770 4.740 -0.006 0.000 0.216 131 N C 0.072 175.580 175.510 -0.004 0.000 1.118 131 N CA 0.355 53.401 53.050 -0.006 0.000 0.850 131 N CB 2.038 40.522 38.487 -0.005 0.000 1.292 131 N HN -0.341 7.987 8.380 -0.008 0.047 0.467 132 c N 0.000 118.598 118.600 -0.003 0.000 2.653 132 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 132 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 132 c CB 0.000 42.510 42.510 0.001 0.000 2.134 132 c HN 0.000 8.228 8.230 -0.004 0.000 0.568