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 1i7m_1_D DATA FIRST_RESID 1005 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXXGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE 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 1005 H HA 0.000 nan 4.556 nan 0.000 0.296 1005 H C 0.000 175.428 175.328 0.167 0.000 0.993 1005 H CA 0.000 56.118 56.048 0.117 0.000 1.023 1005 H CB 0.000 29.822 29.762 0.099 0.000 1.292 1006 F N 2.783 122.635 119.950 -0.163 0.000 2.394 1006 F HA 0.559 5.087 4.527 0.001 0.000 0.340 1006 F C -1.129 174.728 175.800 0.095 0.000 1.105 1006 F CA -1.121 56.878 58.000 -0.002 0.000 1.124 1006 F CB 1.232 40.163 39.000 -0.116 0.000 1.145 1006 F HN 0.018 nan 8.300 nan 0.000 0.505 1007 F N 5.114 124.395 119.950 -1.114 0.000 2.540 1007 F HA 0.395 4.922 4.527 0.001 0.000 0.317 1007 F C -1.049 174.023 175.800 -1.213 0.000 1.104 1007 F CA -0.853 56.633 58.000 -0.857 0.000 0.913 1007 F CB 1.437 40.205 39.000 -0.388 0.000 1.170 1007 F HN 0.516 nan 8.300 nan 0.000 0.450 1008 E N 3.284 122.553 120.200 -1.551 0.000 2.014 1008 E HA 0.369 4.719 4.350 0.001 0.000 0.275 1008 E C 0.816 176.912 176.600 -0.841 0.000 0.997 1008 E CA 0.160 56.032 56.400 -0.881 0.000 0.804 1008 E CB 0.950 30.442 29.700 -0.345 0.000 1.090 1008 E HN 0.805 nan 8.360 nan 0.000 0.401 1009 G N 3.207 111.762 108.800 -0.409 0.000 2.421 1009 G HA2 -0.129 3.831 3.960 0.001 0.000 0.217 1009 G HA3 -0.129 3.831 3.960 0.001 0.000 0.217 1009 G C 0.583 175.430 174.900 -0.089 0.000 1.143 1009 G CA 0.178 45.199 45.100 -0.133 0.000 0.784 1009 G HN 0.514 nan 8.290 nan 0.000 0.541 1010 T N 2.113 116.620 114.554 -0.078 0.000 2.831 1010 T HA 0.244 4.594 4.350 0.001 0.000 0.291 1010 T C 0.167 174.834 174.700 -0.055 0.000 0.981 1010 T CA 0.421 62.498 62.100 -0.038 0.000 1.174 1010 T CB 0.874 69.734 68.868 -0.012 0.000 0.929 1010 T HN 0.367 nan 8.240 nan 0.000 0.532 1011 E N 2.199 122.380 120.200 -0.030 0.000 2.322 1011 E HA 0.431 4.782 4.350 0.001 0.000 0.257 1011 E C -0.070 176.517 176.600 -0.022 0.000 1.155 1011 E CA -0.736 55.647 56.400 -0.028 0.000 0.936 1011 E CB 0.850 30.543 29.700 -0.012 0.000 1.130 1011 E HN 0.417 nan 8.360 nan 0.000 0.465 1012 K N 0.907 121.295 120.400 -0.019 0.000 2.323 1012 K HA 0.442 4.762 4.320 0.001 0.000 0.259 1012 K C -1.417 175.176 176.600 -0.011 0.000 0.947 1012 K CA -0.845 55.434 56.287 -0.014 0.000 0.819 1012 K CB 1.441 33.933 32.500 -0.014 0.000 1.109 1012 K HN 0.168 nan 8.250 nan 0.000 0.429 1013 L N 4.362 125.581 121.223 -0.007 0.000 2.333 1013 L HA 0.508 4.848 4.340 0.001 0.000 0.280 1013 L C -1.754 175.112 176.870 -0.007 0.000 1.004 1013 L CA -0.867 53.968 54.840 -0.007 0.000 0.820 1013 L CB 1.382 43.440 42.059 -0.002 0.000 1.247 1013 L HN 0.563 nan 8.230 nan 0.000 0.416 1014 L N 4.676 125.891 121.223 -0.014 0.000 2.356 1014 L HA 0.643 4.984 4.340 0.001 0.000 0.277 1014 L C -1.001 175.851 176.870 -0.030 0.000 0.996 1014 L CA 0.048 54.878 54.840 -0.016 0.000 0.822 1014 L CB 1.677 43.728 42.059 -0.014 0.000 1.256 1014 L HN 0.793 nan 8.230 nan 0.000 0.413 1015 E N 4.029 124.213 120.200 -0.026 0.000 2.260 1015 E HA 0.641 4.991 4.350 0.001 0.000 0.266 1015 E C -2.008 174.555 176.600 -0.062 0.000 0.887 1015 E CA -0.639 55.730 56.400 -0.052 0.000 0.777 1015 E CB 1.911 31.613 29.700 0.003 0.000 1.205 1015 E HN 0.447 nan 8.360 nan 0.000 0.414 1016 V N 3.843 123.650 119.914 -0.179 0.000 2.588 1016 V HA 0.464 4.584 4.120 0.001 0.000 0.304 1016 V C -1.088 174.762 176.094 -0.408 0.000 1.042 1016 V CA -0.834 61.298 62.300 -0.281 0.000 0.877 1016 V CB 1.229 32.769 31.823 -0.472 0.000 0.996 1016 V HN 0.639 nan 8.190 nan 0.000 0.425 1017 W N 3.596 124.697 121.300 -0.331 0.000 2.376 1017 W HA 0.744 5.404 4.660 0.000 0.000 0.312 1017 W C -0.455 175.894 176.519 -0.282 0.000 1.060 1017 W CA -0.423 56.806 57.345 -0.193 0.000 1.221 1017 W CB 1.250 30.664 29.460 -0.077 0.000 1.281 1017 W HN 0.385 nan 8.180 nan 0.000 0.456 1018 F N 1.641 121.718 119.950 0.211 0.000 2.403 1018 F HA 0.461 4.988 4.527 0.000 0.000 0.326 1018 F C 1.126 177.016 175.800 0.150 0.000 1.081 1018 F CA -0.539 57.546 58.000 0.140 0.000 1.041 1018 F CB 0.874 39.925 39.000 0.086 0.000 1.234 1018 F HN 0.130 nan 8.300 nan 0.000 0.503 1029 S N -2.192 113.493 115.700 -0.026 0.000 5.323 1029 S HA 0.389 4.859 4.470 0.001 0.000 0.152 1029 S C 1.441 176.033 174.600 -0.012 0.000 1.116 1029 S CA 1.879 60.066 58.200 -0.023 0.000 1.363 1029 S CB -0.533 62.645 63.200 -0.036 0.000 1.891 1029 S HN 2.375 nan 8.310 nan 0.000 0.543 1030 G N 1.731 110.520 108.800 -0.018 0.000 2.132 1030 G HA2 -0.069 3.892 3.960 0.001 0.000 0.228 1030 G HA3 -0.069 3.892 3.960 0.001 0.000 0.228 1030 G C -0.497 174.407 174.900 0.008 0.000 1.000 1030 G CA 0.504 45.604 45.100 0.001 0.000 0.693 1030 G HN 0.727 nan 8.290 nan 0.000 0.515 1031 D N -0.694 119.700 120.400 -0.010 0.000 2.861 1031 D HA 0.254 4.895 4.640 0.001 0.000 0.216 1031 D C 1.437 177.735 176.300 -0.003 0.000 1.323 1031 D CA -0.664 53.340 54.000 0.007 0.000 0.917 1031 D CB 0.996 41.808 40.800 0.020 0.000 1.582 1031 D HN -0.013 nan 8.370 nan 0.000 0.576 1032 L N 2.550 123.780 121.223 0.012 0.000 2.265 1032 L HA -0.029 4.311 4.340 0.001 0.000 0.215 1032 L C 2.049 178.998 176.870 0.131 0.000 1.117 1032 L CA 0.832 55.702 54.840 0.050 0.000 0.782 1032 L CB -0.091 42.027 42.059 0.098 0.000 0.914 1032 L HN 0.167 nan 8.230 nan 0.000 0.441 1033 R N -0.887 119.678 120.500 0.108 0.000 2.328 1033 R HA -0.011 4.329 4.340 0.001 0.000 0.206 1033 R C 1.424 177.778 176.300 0.091 0.000 0.990 1033 R CA 0.403 56.584 56.100 0.134 0.000 1.085 1033 R CB -0.220 30.139 30.300 0.099 0.000 0.998 1033 R HN 0.191 nan 8.270 nan 0.000 0.484 1034 T N 0.380 114.960 114.554 0.043 0.000 3.044 1034 T HA 0.211 4.561 4.350 0.001 0.000 0.250 1034 T C 0.732 175.403 174.700 -0.048 0.000 1.081 1034 T CA 0.102 62.199 62.100 -0.005 0.000 1.040 1034 T CB 0.234 69.083 68.868 -0.031 0.000 0.962 1034 T HN 0.085 nan 8.240 nan 0.000 0.506 1035 I N 3.302 123.837 120.570 -0.058 0.000 2.452 1035 I HA 0.186 4.357 4.170 0.001 0.000 0.287 1035 I C -2.293 173.681 176.117 -0.238 0.000 1.079 1035 I CA -2.235 58.908 61.300 -0.261 0.000 1.387 1035 I CB 0.454 38.144 38.000 -0.517 0.000 1.404 1035 I HN -0.116 nan 8.210 nan 0.000 0.522 1036 P HA 0.030 nan 4.420 nan 0.000 0.266 1036 P C 0.472 177.696 177.300 -0.127 0.000 1.195 1036 P CA -0.317 62.695 63.100 -0.147 0.000 0.768 1036 P CB 0.602 32.215 31.700 -0.145 0.000 0.838 1037 R N 2.935 123.467 120.500 0.054 0.000 2.139 1037 R HA -0.175 4.166 4.340 0.001 0.000 0.243 1037 R C 1.875 178.230 176.300 0.091 0.000 1.145 1037 R CA 2.488 58.688 56.100 0.167 0.000 0.976 1037 R CB -1.178 29.216 30.300 0.157 0.000 0.866 1037 R HN 0.580 nan 8.270 nan 0.000 0.449 1038 S N 0.094 115.799 115.700 0.008 0.000 2.355 1038 S HA -0.100 4.370 4.470 0.001 0.000 0.222 1038 S C 1.665 176.236 174.600 -0.049 0.000 1.031 1038 S CA 0.950 59.143 58.200 -0.011 0.000 0.993 1038 S CB -0.386 62.797 63.200 -0.029 0.000 0.859 1038 S HN 0.294 nan 8.310 nan 0.000 0.453 1039 E N 0.946 121.052 120.200 -0.156 0.000 2.077 1039 E HA -0.112 4.239 4.350 0.001 0.000 0.193 1039 E C 1.674 178.168 176.600 -0.176 0.000 0.989 1039 E CA 1.051 57.304 56.400 -0.244 0.000 0.800 1039 E CB -0.424 29.012 29.700 -0.440 0.000 0.746 1039 E HN 0.794 nan 8.360 nan 0.000 0.452 1040 W N 1.481 122.730 121.300 -0.084 0.000 2.392 1040 W HA -0.153 4.508 4.660 0.001 0.000 0.279 1040 W C 1.945 178.403 176.519 -0.102 0.000 1.225 1040 W CA 0.257 57.524 57.345 -0.131 0.000 1.233 1040 W CB 0.081 29.403 29.460 -0.231 0.000 1.122 1040 W HN 0.033 nan 8.180 nan 0.000 0.561 1041 D N 0.163 120.652 120.400 0.149 0.000 2.103 1041 D HA -0.166 4.475 4.640 0.001 0.000 0.199 1041 D C 2.040 178.374 176.300 0.056 0.000 0.978 1041 D CA 1.262 55.313 54.000 0.084 0.000 0.829 1041 D CB -0.578 40.258 40.800 0.060 0.000 0.981 1041 D HN 0.180 nan 8.370 nan 0.000 0.464 1042 I N 0.956 121.544 120.570 0.031 0.000 2.226 1042 I HA -0.229 3.941 4.170 0.001 0.000 0.245 1042 I C 2.382 178.517 176.117 0.030 0.000 1.100 1042 I CA 0.845 62.154 61.300 0.016 0.000 1.374 1042 I CB 0.027 38.020 38.000 -0.012 0.000 1.057 1042 I HN -0.047 nan 8.210 nan 0.000 0.413 1043 L N 0.543 121.798 121.223 0.053 0.000 2.042 1043 L HA -0.219 4.121 4.340 0.001 0.000 0.210 1043 L C 2.271 179.187 176.870 0.077 0.000 1.076 1043 L CA 1.666 56.554 54.840 0.079 0.000 0.749 1043 L CB -0.232 41.920 42.059 0.155 0.000 0.893 1043 L HN 0.259 nan 8.230 nan 0.000 0.432 1044 L N -0.262 121.009 121.223 0.081 0.000 2.179 1044 L HA -0.143 4.197 4.340 0.001 0.000 0.208 1044 L C 2.567 179.458 176.870 0.034 0.000 1.096 1044 L CA 0.854 55.722 54.840 0.047 0.000 0.779 1044 L CB -0.397 41.681 42.059 0.032 0.000 0.922 1044 L HN 0.219 nan 8.230 nan 0.000 0.443 1045 K N 0.355 120.776 120.400 0.034 0.000 2.148 1045 K HA -0.165 4.155 4.320 0.001 0.000 0.204 1045 K C 1.615 178.228 176.600 0.022 0.000 1.050 1045 K CA 1.374 57.676 56.287 0.025 0.000 0.942 1045 K CB -0.261 32.252 32.500 0.022 0.000 0.724 1045 K HN 0.176 nan 8.250 nan 0.000 0.446 1046 D N -0.121 120.293 120.400 0.024 0.000 2.309 1046 D HA -0.098 4.542 4.640 0.001 0.000 0.212 1046 D C 0.851 177.164 176.300 0.021 0.000 0.968 1046 D CA 1.485 55.497 54.000 0.020 0.000 0.882 1046 D CB 0.327 41.139 40.800 0.021 0.000 0.918 1046 D HN 0.247 nan 8.370 nan 0.000 0.503 1047 V N -2.286 117.642 119.914 0.023 0.000 3.043 1047 V HA 0.232 4.352 4.120 0.001 0.000 0.357 1047 V C 0.103 176.210 176.094 0.021 0.000 1.372 1047 V CA -0.422 61.891 62.300 0.021 0.000 1.214 1047 V CB -0.135 31.701 31.823 0.021 0.000 1.224 1047 V HN 0.017 nan 8.190 nan 0.000 0.507 1048 Q N -0.120 119.693 119.800 0.021 0.000 2.468 1048 Q HA -0.198 4.142 4.340 0.001 0.000 0.289 1048 Q C 0.210 176.225 176.000 0.025 0.000 1.299 1048 Q CA 0.801 56.617 55.803 0.022 0.000 0.838 1048 Q CB -2.240 26.512 28.738 0.023 0.000 1.195 1048 Q HN 1.192 nan 8.270 nan 0.000 0.456 1049 C N -4.985 114.329 119.300 0.023 0.000 3.249 1049 C HA 0.925 5.386 4.460 0.001 0.000 0.350 1049 C C -0.388 174.614 174.990 0.020 0.000 1.431 1049 C CA -0.118 58.914 59.018 0.023 0.000 1.209 1049 C CB 2.369 30.123 27.740 0.025 0.000 1.546 1049 C HN 0.306 nan 8.230 nan 0.000 0.450 1050 S N -0.942 114.769 115.700 0.018 0.000 2.669 1050 S HA 0.563 5.034 4.470 0.001 0.000 0.266 1050 S C -1.392 173.221 174.600 0.022 0.000 1.149 1050 S CA -0.616 57.596 58.200 0.019 0.000 0.842 1050 S CB 0.597 63.814 63.200 0.028 0.000 1.160 1050 S HN 0.897 nan 8.310 nan 0.000 0.487 1051 I N 2.057 122.647 120.570 0.033 0.000 2.587 1051 I HA 0.151 4.321 4.170 0.001 0.000 0.284 1051 I C 0.881 177.035 176.117 0.061 0.000 1.134 1051 I CA 0.426 61.764 61.300 0.063 0.000 1.410 1051 I CB 0.175 38.242 38.000 0.112 0.000 1.392 1051 I HN 0.574 nan 8.210 nan 0.000 0.545 1052 I N 4.130 124.733 120.570 0.055 0.000 2.731 1052 I HA -0.026 4.144 4.170 0.001 0.000 0.260 1052 I C 0.799 176.937 176.117 0.035 0.000 1.138 1052 I CA 0.645 61.965 61.300 0.034 0.000 1.461 1052 I CB 0.354 38.365 38.000 0.018 0.000 1.128 1052 I HN 0.795 nan 8.210 nan 0.000 0.438 1053 S N -1.016 114.711 115.700 0.046 0.000 2.615 1053 S HA 0.668 5.139 4.470 0.001 0.000 0.269 1053 S C -0.972 173.628 174.600 -0.000 0.000 1.161 1053 S CA -0.756 57.456 58.200 0.019 0.000 0.817 1053 S CB 2.362 65.557 63.200 -0.008 0.000 1.131 1053 S HN -0.181 nan 8.310 nan 0.000 0.467 1054 V N 0.597 120.467 119.914 -0.074 0.000 2.888 1054 V HA 0.835 4.956 4.120 0.001 0.000 0.309 1054 V C -0.901 175.063 176.094 -0.217 0.000 1.114 1054 V CA -0.513 61.641 62.300 -0.243 0.000 0.940 1054 V CB 2.079 33.760 31.823 -0.238 0.000 1.021 1054 V HN 1.114 nan 8.190 nan 0.000 0.426 1055 T N 3.495 117.874 114.554 -0.292 0.000 3.109 1055 T HA 0.484 4.834 4.350 0.001 0.000 0.311 1055 T C -0.747 173.826 174.700 -0.211 0.000 1.011 1055 T CA -0.832 61.155 62.100 -0.188 0.000 1.026 1055 T CB 1.601 70.390 68.868 -0.132 0.000 1.047 1055 T HN 0.641 nan 8.240 nan 0.000 0.448 1056 K N 1.576 121.888 120.400 -0.147 0.000 2.185 1056 K HA 0.891 5.212 4.320 0.001 0.000 0.240 1056 K C -0.224 176.333 176.600 -0.071 0.000 0.983 1056 K CA -1.022 55.195 56.287 -0.117 0.000 0.873 1056 K CB 1.723 34.171 32.500 -0.087 0.000 1.118 1056 K HN 0.745 nan 8.250 nan 0.000 0.441 1057 T N -2.976 111.547 114.554 -0.052 0.000 2.853 1057 T HA 0.167 4.517 4.350 0.001 0.000 0.311 1057 T C 0.160 174.850 174.700 -0.017 0.000 1.307 1057 T CA -0.874 61.207 62.100 -0.031 0.000 1.019 1057 T CB 1.314 70.164 68.868 -0.029 0.000 1.264 1057 T HN 0.415 nan 8.240 nan 0.000 0.497 1058 D N 0.539 120.935 120.400 -0.008 0.000 2.126 1058 D HA -0.133 4.507 4.640 0.001 0.000 0.190 1058 D C 1.773 178.077 176.300 0.007 0.000 1.001 1058 D CA 1.351 55.352 54.000 0.002 0.000 0.841 1058 D CB 0.103 40.906 40.800 0.005 0.000 0.949 1058 D HN 0.377 nan 8.370 nan 0.000 0.446 1059 K N 0.455 120.858 120.400 0.006 0.000 2.062 1059 K HA -0.017 4.303 4.320 0.001 0.000 0.205 1059 K C 1.442 178.044 176.600 0.005 0.000 1.051 1059 K CA 0.827 57.121 56.287 0.011 0.000 0.941 1059 K CB 0.102 32.611 32.500 0.015 0.000 0.719 1059 K HN 0.526 nan 8.250 nan 0.000 0.440 1060 Q N -0.782 119.013 119.800 -0.008 0.000 2.693 1060 Q HA 0.460 4.801 4.340 0.001 0.000 0.306 1060 Q C -1.350 174.628 176.000 -0.037 0.000 0.969 1060 Q CA -0.896 54.897 55.803 -0.017 0.000 0.757 1060 Q CB 1.764 30.487 28.738 -0.026 0.000 1.494 1060 Q HN -0.158 nan 8.270 nan 0.000 0.459 1061 E N -0.019 120.157 120.200 -0.041 0.000 2.265 1061 E HA 0.602 4.953 4.350 0.001 0.000 0.262 1061 E C -1.587 174.920 176.600 -0.155 0.000 0.889 1061 E CA -0.793 55.535 56.400 -0.120 0.000 0.789 1061 E CB 2.173 31.835 29.700 -0.063 0.000 1.221 1061 E HN 0.628 nan 8.360 nan 0.000 0.414 1062 A N 3.551 126.218 122.820 -0.256 0.000 2.292 1062 A HA 0.643 4.963 4.320 0.001 0.000 0.319 1062 A C -1.362 176.022 177.584 -0.334 0.000 1.206 1062 A CA -0.364 51.564 52.037 -0.182 0.000 0.835 1062 A CB 0.275 19.209 19.000 -0.110 0.000 1.164 1062 A HN 0.576 nan 8.150 nan 0.000 0.505 1063 Y N 1.083 121.321 120.300 -0.103 0.000 2.409 1063 Y HA 0.497 5.047 4.550 0.001 0.000 0.343 1063 Y C 0.037 175.892 175.900 -0.075 0.000 0.973 1063 Y CA -0.977 57.067 58.100 -0.093 0.000 1.064 1063 Y CB 2.192 40.571 38.460 -0.136 0.000 1.207 1063 Y HN 0.386 nan 8.280 nan 0.000 0.452 1064 V N 4.972 124.937 119.914 0.084 0.000 2.439 1064 V HA 0.347 4.468 4.120 0.001 0.000 0.282 1064 V C -0.102 176.021 176.094 0.048 0.000 1.039 1064 V CA -0.763 61.562 62.300 0.041 0.000 0.913 1064 V CB 1.101 32.932 31.823 0.014 0.000 0.983 1064 V HN 0.577 nan 8.190 nan 0.000 0.460 1065 L N 4.121 125.361 121.223 0.029 0.000 2.343 1065 L HA 0.547 4.887 4.340 0.001 0.000 0.275 1065 L C 0.964 177.844 176.870 0.017 0.000 1.056 1065 L CA -0.221 54.631 54.840 0.020 0.000 0.804 1065 L CB 1.816 43.878 42.059 0.006 0.000 1.203 1065 L HN 0.828 nan 8.230 nan 0.000 0.440 1066 S N 0.328 116.037 115.700 0.016 0.000 2.484 1066 S HA 0.168 4.638 4.470 0.001 0.000 0.256 1066 S C 0.418 175.026 174.600 0.013 0.000 1.223 1066 S CA -0.565 57.640 58.200 0.008 0.000 1.002 1066 S CB 0.410 63.614 63.200 0.007 0.000 1.043 1066 S HN 0.634 nan 8.310 nan 0.000 0.517 1067 E N 0.000 120.198 120.200 -0.003 0.000 2.725 1067 E HA 0.000 4.350 4.350 0.001 0.000 0.291 1067 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1067 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 1067 E HN 0.000 nan 8.360 nan 0.000 0.440