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 1cld_1_A DATA FIRST_RESID 93 DATA SEQUENCE QACDACRKKK WKCSKTVPTC TNCLKYNLDC VYS 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 Q HA 0.000 4.367 4.340 0.045 0.000 0.214 93 Q C 0.000 176.051 176.000 0.085 0.000 1.003 93 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 93 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 94 A N -0.481 122.392 122.820 0.088 0.000 2.257 94 A HA 0.289 4.689 4.320 0.134 0.000 0.289 94 A C -0.850 176.827 177.584 0.156 0.000 1.095 94 A CA -0.406 51.700 52.037 0.114 0.000 0.836 94 A CB 1.158 20.203 19.000 0.075 0.000 1.111 94 A HN 0.135 8.325 8.150 0.065 0.000 0.497 95 C N -1.074 118.322 119.300 0.160 0.000 2.580 95 C HA -0.028 4.546 4.460 0.190 0.000 0.371 95 C C 0.922 175.831 174.990 -0.135 0.000 1.308 95 C CA -0.753 58.261 59.018 -0.007 0.000 2.428 95 C CB 1.758 29.345 27.740 -0.255 0.000 2.529 95 C HN 0.156 8.475 8.230 0.150 0.000 0.657 96 D N 1.671 121.916 120.400 -0.259 0.000 2.172 96 D HA -0.406 4.174 4.640 -0.100 0.000 0.196 96 D C 1.774 177.987 176.300 -0.146 0.000 0.999 96 D CA 3.808 57.710 54.000 -0.162 0.000 0.856 96 D CB -0.259 40.434 40.800 -0.177 0.000 0.934 96 D HN -0.008 8.078 8.370 -0.473 0.000 0.453 97 A N -0.903 121.822 122.820 -0.157 0.000 1.841 97 A HA -0.280 3.971 4.320 -0.116 0.000 0.214 97 A C 1.368 178.871 177.584 -0.135 0.000 1.195 97 A CA 3.356 55.328 52.037 -0.107 0.000 0.611 97 A CB -0.459 18.523 19.000 -0.030 0.000 0.835 97 A HN -0.494 7.509 8.150 -0.219 0.016 0.443 98 C N -2.315 116.949 119.300 -0.060 0.000 2.466 98 C HA -0.220 4.161 4.460 -0.131 0.000 0.283 98 C C 1.390 176.308 174.990 -0.120 0.000 1.472 98 C CA 2.385 61.371 59.018 -0.054 0.000 1.765 98 C CB -2.656 25.141 27.740 0.096 0.000 1.724 98 C HN -0.440 7.772 8.230 -0.029 0.000 0.560 99 R N -0.131 120.301 120.500 -0.114 0.000 2.173 99 R HA -0.123 4.175 4.340 -0.070 0.000 0.208 99 R C 1.377 177.590 176.300 -0.145 0.000 1.035 99 R CA 2.627 58.669 56.100 -0.096 0.000 1.004 99 R CB 0.032 30.296 30.300 -0.060 0.000 0.917 99 R HN -0.022 8.052 8.270 -0.112 0.130 0.462 100 K N -1.768 118.515 120.400 -0.195 0.000 2.211 100 K HA -0.077 4.150 4.320 -0.156 0.000 0.201 100 K C 1.325 177.730 176.600 -0.325 0.000 1.052 100 K CA 1.609 57.770 56.287 -0.211 0.000 0.973 100 K CB 0.459 32.846 32.500 -0.189 0.000 0.766 100 K HN -0.666 7.364 8.250 -0.199 0.101 0.466 101 K N -3.511 116.560 120.400 -0.549 0.000 2.352 101 K HA 0.064 4.003 4.320 -0.635 0.000 0.194 101 K C -1.464 174.660 176.600 -0.793 0.000 1.038 101 K CA -0.281 55.447 56.287 -0.931 0.000 1.023 101 K CB 0.963 32.197 32.500 -2.110 0.000 0.840 101 K HN -0.622 7.314 8.250 -0.524 0.000 0.519 102 K N -3.917 116.193 120.400 -0.484 0.000 3.353 102 K HA -0.296 4.101 4.320 -0.094 -0.134 0.272 102 K C -0.918 175.691 176.600 0.015 0.000 1.071 102 K CA 0.767 56.949 56.287 -0.174 0.000 0.789 102 K CB -2.674 29.776 32.500 -0.083 0.000 1.325 102 K HN -0.601 7.290 8.250 -0.424 0.104 0.464 103 W N -1.575 119.747 121.300 0.036 0.000 2.966 103 W HA 0.077 4.757 4.660 0.033 0.000 0.406 103 W C -0.092 176.461 176.519 0.057 0.000 1.027 103 W CA -2.699 54.675 57.345 0.048 0.000 1.930 103 W CB -0.344 29.162 29.460 0.078 0.000 1.144 103 W HN -0.470 7.605 8.180 -0.010 0.100 0.626 104 K N -2.882 117.654 120.400 0.226 0.000 7.163 104 K HA -0.406 3.985 4.320 0.118 0.000 0.574 104 K C -1.873 174.827 176.600 0.167 0.000 2.584 104 K CA 0.925 57.306 56.287 0.156 0.000 2.032 104 K CB -0.097 32.483 32.500 0.133 0.000 2.177 104 K HN -0.200 8.076 8.250 0.170 0.076 0.203 105 C N 1.823 121.204 119.300 0.135 0.000 2.971 105 C HA 0.235 4.783 4.460 0.146 0.000 0.310 105 C C -0.646 174.412 174.990 0.114 0.000 1.285 105 C CA -1.783 57.319 59.018 0.140 0.000 1.593 105 C CB 1.845 29.685 27.740 0.166 0.000 2.076 105 C HN 0.036 8.335 8.230 0.116 0.000 0.472 106 S N 0.848 116.611 115.700 0.105 0.000 2.524 106 S HA 0.046 4.552 4.470 0.060 0.000 0.216 106 S C -0.560 174.078 174.600 0.064 0.000 0.987 106 S CA 0.831 59.074 58.200 0.072 0.000 0.909 106 S CB 0.410 63.643 63.200 0.056 0.000 0.781 106 S HN 0.560 8.939 8.310 0.115 0.000 0.521 107 K N -2.519 117.947 120.400 0.110 0.000 3.335 107 K HA -0.370 4.014 4.320 0.107 0.000 0.271 107 K C -1.567 175.030 176.600 -0.006 0.000 1.105 107 K CA 0.512 56.824 56.287 0.041 0.000 0.799 107 K CB -2.254 30.223 32.500 -0.038 0.000 1.309 107 K HN -0.552 7.755 8.250 0.166 0.043 0.469 108 T N -4.517 110.089 114.554 0.086 0.000 2.900 108 T HA 0.318 4.667 4.350 -0.002 0.000 0.295 108 T C -0.787 173.982 174.700 0.116 0.000 1.044 108 T CA -1.503 60.627 62.100 0.051 0.000 0.995 108 T CB 2.630 71.524 68.868 0.044 0.000 1.072 108 T HN -0.573 7.780 8.240 0.188 0.000 0.473 109 V N 0.699 120.658 119.914 0.075 0.000 3.093 109 V HA 0.513 4.738 4.120 0.176 0.000 0.320 109 V C -0.980 175.149 176.094 0.059 0.000 1.093 109 V CA -2.894 59.471 62.300 0.108 0.000 1.016 109 V CB 0.016 31.892 31.823 0.087 0.000 1.096 109 V HN 0.109 8.316 8.190 0.030 0.000 0.452 110 P HA -0.007 4.467 4.420 0.090 0.000 0.215 110 P C -0.947 176.404 177.300 0.085 0.000 1.157 110 P CA 1.272 64.414 63.100 0.070 0.000 0.856 110 P CB 0.224 31.948 31.700 0.039 0.000 0.786 111 T N -1.972 112.609 114.554 0.045 0.000 2.794 111 T HA 0.166 4.520 4.350 0.008 0.000 0.280 111 T C -0.482 174.233 174.700 0.025 0.000 0.987 111 T CA -2.136 59.974 62.100 0.016 0.000 0.993 111 T CB 1.740 70.597 68.868 -0.019 0.000 0.939 111 T HN -0.640 7.618 8.240 0.031 0.000 0.449 112 C N 3.621 122.940 119.300 0.032 0.000 2.727 112 C HA 0.120 4.628 4.460 0.079 0.000 0.401 112 C C 2.256 177.234 174.990 -0.020 0.000 1.294 112 C CA -2.034 57.013 59.018 0.048 0.000 2.134 112 C CB 1.420 29.207 27.740 0.079 0.000 2.724 112 C HN 0.105 8.339 8.230 0.006 0.000 0.677 113 T N -0.372 114.173 114.554 -0.015 0.000 2.822 113 T HA -0.477 3.832 4.350 -0.069 0.000 0.270 113 T C 1.303 175.903 174.700 -0.167 0.000 1.064 113 T CA 3.681 65.742 62.100 -0.064 0.000 1.131 113 T CB -0.472 68.380 68.868 -0.027 0.000 0.858 113 T HN 0.609 8.860 8.240 0.018 0.000 0.483 114 N N 0.652 119.265 118.700 -0.144 0.000 2.300 114 N HA -0.047 4.377 4.740 -0.528 0.000 0.179 114 N C 1.199 176.254 175.510 -0.758 0.000 1.016 114 N CA 2.583 55.419 53.050 -0.358 0.000 0.876 114 N CB -0.523 38.076 38.487 0.187 0.000 0.979 114 N HN 0.052 8.378 8.380 -0.035 0.033 0.432 115 C N -0.529 118.588 119.300 -0.304 0.000 2.492 115 C HA 0.017 4.385 4.460 -0.152 0.000 0.279 115 C C 2.093 176.949 174.990 -0.222 0.000 1.335 115 C CA 3.259 62.154 59.018 -0.205 0.000 1.734 115 C CB -1.008 26.682 27.740 -0.083 0.000 2.027 115 C HN -0.230 7.793 8.230 -0.164 0.109 0.496 116 L N -1.892 119.213 121.223 -0.197 0.000 2.275 116 L HA -0.165 4.122 4.340 -0.088 0.000 0.215 116 L C 1.062 177.828 176.870 -0.173 0.000 1.119 116 L CA 2.768 57.528 54.840 -0.134 0.000 0.790 116 L CB -0.885 41.121 42.059 -0.089 0.000 0.919 116 L HN -0.003 8.119 8.230 -0.180 0.000 0.443 117 K N -0.663 119.530 120.400 -0.344 0.000 2.005 117 K HA -0.198 4.042 4.320 -0.133 0.000 0.206 117 K C 1.585 178.103 176.600 -0.136 0.000 1.044 117 K CA 2.161 58.270 56.287 -0.297 0.000 0.942 117 K CB 0.591 32.816 32.500 -0.460 0.000 0.727 117 K HN -0.522 7.293 8.250 -0.486 0.144 0.439 118 Y N -6.101 114.229 120.300 0.051 0.000 2.471 118 Y HA -0.013 4.563 4.550 0.043 0.000 0.286 118 Y C -0.981 174.950 175.900 0.051 0.000 1.188 118 Y CA -1.485 56.652 58.100 0.062 0.000 1.286 118 Y CB -1.064 37.471 38.460 0.125 0.000 1.072 118 Y HN -0.681 6.753 8.280 -1.409 0.000 0.517 119 N N -1.143 117.579 118.700 0.037 0.000 2.556 119 N HA -0.381 4.399 4.740 -0.009 -0.046 0.288 119 N C -1.456 174.091 175.510 0.062 0.000 1.226 119 N CA 1.254 54.322 53.050 0.030 0.000 0.719 119 N CB -1.213 37.299 38.487 0.041 0.000 0.923 119 N HN -0.418 7.795 8.380 -0.073 0.123 0.544 120 L N 0.736 121.985 121.223 0.043 0.000 2.341 120 L HA 0.255 4.627 4.340 0.053 0.000 0.254 120 L C -1.426 175.448 176.870 0.006 0.000 1.040 120 L CA -2.050 52.821 54.840 0.052 0.000 0.837 120 L CB 4.267 46.391 42.059 0.108 0.000 1.425 120 L HN -0.458 7.774 8.230 0.003 0.000 0.414 121 D N 1.557 121.954 120.400 -0.005 0.000 2.367 121 D HA 0.017 4.643 4.640 -0.024 0.000 0.255 121 D C -1.111 175.152 176.300 -0.063 0.000 1.300 121 D CA 0.095 54.078 54.000 -0.028 0.000 0.959 121 D CB -1.234 39.550 40.800 -0.026 0.000 1.064 121 D HN 0.063 8.435 8.370 0.004 0.000 0.509 122 C N 4.344 123.596 119.300 -0.079 0.000 2.555 122 C HA -0.096 4.252 4.460 -0.186 0.000 0.385 122 C C -0.952 173.910 174.990 -0.213 0.000 1.296 122 C CA 0.287 59.209 59.018 -0.161 0.000 1.757 122 C CB -1.567 26.093 27.740 -0.133 0.000 2.445 122 C HN -0.093 8.104 8.230 -0.055 0.000 0.571 123 V N 7.910 127.640 119.914 -0.306 0.000 3.074 123 V HA 0.326 4.361 4.120 -0.142 0.000 0.314 123 V C -2.308 173.518 176.094 -0.446 0.000 1.117 123 V CA -1.468 60.685 62.300 -0.244 0.000 1.014 123 V CB 3.657 35.411 31.823 -0.114 0.000 1.057 123 V HN -0.027 7.971 8.190 -0.322 0.000 0.438 124 Y N -0.893 119.406 120.300 -0.001 0.000 2.605 124 Y HA 0.335 4.884 4.550 -0.002 0.000 0.343 124 Y C -0.933 174.966 175.900 -0.003 0.000 1.036 124 Y CA -0.587 57.512 58.100 -0.002 0.000 1.065 124 Y CB 3.326 41.786 38.460 0.000 0.000 1.288 124 Y HN 0.134 8.456 8.280 0.071 0.000 0.481 125 S N 0.000 115.821 115.700 0.202 0.000 2.498 125 S HA 0.000 4.523 4.470 0.088 0.000 0.327 125 S CA 0.000 58.260 58.200 0.100 0.000 1.107 125 S CB 0.000 63.233 63.200 0.054 0.000 0.593 125 S HN 0.000 8.474 8.310 0.274 0.000 0.517