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 1ciq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTEWPELVGK SVEEAKKVIL QDKPEAQIIV LPVGTIV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.366 176.600 -0.390 0.000 0.988 2 K CA 0.000 56.093 56.287 -0.324 0.000 0.838 2 K CB 0.000 32.298 32.500 -0.336 0.000 1.064 3 T N -0.484 113.853 114.554 -0.362 0.000 3.044 3 T HA 0.258 4.609 4.350 0.001 0.000 0.260 3 T C 0.043 174.619 174.700 -0.205 0.000 1.019 3 T CA 0.173 62.151 62.100 -0.203 0.000 0.921 3 T CB -0.219 68.608 68.868 -0.069 0.000 1.053 3 T HN 0.529 nan 8.240 nan 0.000 0.533 4 E N -0.298 119.600 120.200 -0.503 0.000 2.392 4 E HA 0.323 4.674 4.350 0.001 0.000 0.279 4 E C -1.667 174.718 176.600 -0.359 0.000 0.964 4 E CA -1.238 55.052 56.400 -0.183 0.000 0.777 4 E CB 0.941 30.616 29.700 -0.041 0.000 1.249 4 E HN 0.291 nan 8.360 nan 0.000 0.449 5 W N 2.445 123.745 121.300 -0.000 0.000 1.950 5 W HA 0.232 4.892 4.660 -0.000 0.000 0.289 5 W C -2.256 174.263 176.519 -0.000 0.000 0.883 5 W CA -1.613 55.732 57.345 -0.000 0.000 2.031 5 W CB 1.381 30.841 29.460 -0.000 0.000 2.266 5 W HN 0.562 nan 8.180 nan 0.000 0.400 6 P HA -0.215 nan 4.420 nan 0.000 0.220 6 P C 1.484 178.833 177.300 0.082 0.000 1.148 6 P CA 1.695 64.845 63.100 0.083 0.000 0.803 6 P CB 0.103 31.823 31.700 0.035 0.000 0.782 7 E N 0.510 120.767 120.200 0.095 0.000 2.516 7 E HA -0.087 4.264 4.350 0.001 0.000 0.199 7 E C 1.396 178.055 176.600 0.098 0.000 1.069 7 E CA 0.588 57.039 56.400 0.084 0.000 0.876 7 E CB -0.706 29.043 29.700 0.081 0.000 0.843 7 E HN 0.326 nan 8.360 nan 0.000 0.530 8 L N 0.986 122.283 121.223 0.124 0.000 2.585 8 L HA 0.158 4.499 4.340 0.001 0.000 0.226 8 L C 0.583 177.485 176.870 0.053 0.000 1.113 8 L CA -0.301 54.591 54.840 0.086 0.000 0.876 8 L CB 0.633 42.739 42.059 0.077 0.000 1.072 8 L HN -0.125 nan 8.230 nan 0.000 0.468 9 V N 1.857 121.804 119.914 0.055 0.000 2.506 9 V HA 0.060 4.181 4.120 0.001 0.000 0.296 9 V C 1.394 177.503 176.094 0.025 0.000 1.004 9 V CA 1.525 63.847 62.300 0.037 0.000 1.150 9 V CB -0.084 31.761 31.823 0.036 0.000 0.911 9 V HN 0.694 nan 8.190 nan 0.000 0.476 10 G N 3.951 112.761 108.800 0.016 0.000 2.194 10 G HA2 -0.180 3.781 3.960 0.001 0.000 0.236 10 G HA3 -0.180 3.781 3.960 0.001 0.000 0.236 10 G C 0.216 175.120 174.900 0.008 0.000 0.987 10 G CA -0.117 44.990 45.100 0.011 0.000 0.635 10 G HN 0.560 nan 8.290 nan 0.000 0.520 11 K N 1.384 121.789 120.400 0.008 0.000 2.087 11 K HA 0.628 4.949 4.320 0.001 0.000 0.255 11 K C 0.912 177.508 176.600 -0.006 0.000 0.988 11 K CA 0.160 56.449 56.287 0.003 0.000 0.915 11 K CB 1.416 33.919 32.500 0.005 0.000 1.043 11 K HN 0.607 nan 8.250 nan 0.000 0.457 12 S N -0.597 115.098 115.700 -0.009 0.000 2.600 12 S HA 0.070 4.541 4.470 0.001 0.000 0.265 12 S C 1.508 176.092 174.600 -0.026 0.000 1.325 12 S CA -0.797 57.394 58.200 -0.015 0.000 1.002 12 S CB 0.795 63.987 63.200 -0.014 0.000 0.921 12 S HN 0.286 nan 8.310 nan 0.000 0.554 13 V N 2.268 122.165 119.914 -0.029 0.000 2.287 13 V HA -0.175 3.946 4.120 0.001 0.000 0.248 13 V C 3.334 179.401 176.094 -0.046 0.000 1.053 13 V CA 2.785 65.061 62.300 -0.041 0.000 1.027 13 V CB -1.961 29.840 31.823 -0.037 0.000 0.646 13 V HN 1.051 nan 8.190 nan 0.000 0.447 14 E N 0.187 120.366 120.200 -0.035 0.000 2.070 14 E HA -0.346 4.004 4.350 0.001 0.000 0.197 14 E C 1.901 178.479 176.600 -0.038 0.000 1.004 14 E CA 1.916 58.296 56.400 -0.034 0.000 0.805 14 E CB -0.716 28.970 29.700 -0.024 0.000 0.744 14 E HN 0.871 nan 8.360 nan 0.000 0.451 15 E N 0.110 120.291 120.200 -0.032 0.000 2.047 15 E HA 0.026 4.377 4.350 0.001 0.000 0.191 15 E C 2.554 179.127 176.600 -0.045 0.000 0.987 15 E CA 0.813 57.197 56.400 -0.026 0.000 0.799 15 E CB -0.248 29.444 29.700 -0.014 0.000 0.752 15 E HN 0.520 nan 8.360 nan 0.000 0.449 16 A N 2.197 124.981 122.820 -0.060 0.000 1.902 16 A HA -0.198 4.123 4.320 0.001 0.000 0.217 16 A C 2.063 179.555 177.584 -0.153 0.000 1.181 16 A CA 1.394 53.367 52.037 -0.107 0.000 0.623 16 A CB -0.323 18.616 19.000 -0.102 0.000 0.818 16 A HN 0.039 nan 8.150 nan 0.000 0.443 17 K N -0.127 120.201 120.400 -0.120 0.000 2.063 17 K HA -0.218 4.103 4.320 0.001 0.000 0.208 17 K C 2.197 178.731 176.600 -0.109 0.000 1.048 17 K CA 1.821 58.033 56.287 -0.125 0.000 0.928 17 K CB -0.210 32.239 32.500 -0.085 0.000 0.713 17 K HN 0.658 nan 8.250 nan 0.000 0.442 18 K N 1.077 121.433 120.400 -0.073 0.000 2.148 18 K HA -0.089 4.231 4.320 0.001 0.000 0.204 18 K C 1.869 178.444 176.600 -0.041 0.000 1.050 18 K CA 1.053 57.312 56.287 -0.046 0.000 0.942 18 K CB 0.032 32.515 32.500 -0.029 0.000 0.724 18 K HN -0.120 nan 8.250 nan 0.000 0.446 19 V N 1.402 121.281 119.914 -0.058 0.000 2.323 19 V HA -0.177 3.943 4.120 0.001 0.000 0.244 19 V C 2.315 178.381 176.094 -0.048 0.000 1.041 19 V CA 1.595 63.884 62.300 -0.018 0.000 1.025 19 V CB -0.277 31.554 31.823 0.013 0.000 0.656 19 V HN 0.310 nan 8.190 nan 0.000 0.451 20 I N -0.383 120.027 120.570 -0.266 0.000 2.286 20 I HA -0.248 3.923 4.170 0.001 0.000 0.248 20 I C 2.199 178.244 176.117 -0.119 0.000 1.115 20 I CA 1.507 62.566 61.300 -0.401 0.000 1.392 20 I CB -0.199 37.345 38.000 -0.760 0.000 1.065 20 I HN 0.252 nan 8.210 nan 0.000 0.418 21 L N 0.074 121.242 121.223 -0.091 0.000 2.275 21 L HA -0.192 4.148 4.340 0.001 0.000 0.215 21 L C 2.606 179.485 176.870 0.015 0.000 1.119 21 L CA 0.889 55.709 54.840 -0.034 0.000 0.790 21 L CB -0.530 41.506 42.059 -0.039 0.000 0.919 21 L HN 0.378 nan 8.230 nan 0.000 0.443 22 Q N 0.279 120.097 119.800 0.031 0.000 2.083 22 Q HA -0.197 4.144 4.340 0.001 0.000 0.198 22 Q C 1.166 177.220 176.000 0.090 0.000 0.969 22 Q CA 1.664 57.499 55.803 0.054 0.000 0.838 22 Q CB 0.137 28.910 28.738 0.059 0.000 0.900 22 Q HN 0.488 nan 8.270 nan 0.000 0.436 23 D N 0.324 120.818 120.400 0.156 0.000 2.289 23 D HA 0.020 4.661 4.640 0.001 0.000 0.207 23 D C 0.389 176.810 176.300 0.202 0.000 0.966 23 D CA 0.732 54.859 54.000 0.210 0.000 0.868 23 D CB 0.336 41.373 40.800 0.396 0.000 0.943 23 D HN 0.085 nan 8.370 nan 0.000 0.514 24 K N 0.451 120.957 120.400 0.177 0.000 2.803 24 K HA 0.185 4.506 4.320 0.001 0.000 0.229 24 K C -2.503 174.138 176.600 0.069 0.000 1.084 24 K CA -1.392 54.983 56.287 0.146 0.000 1.063 24 K CB 2.091 34.751 32.500 0.267 0.000 1.254 24 K HN -0.313 nan 8.250 nan 0.000 0.551 25 P HA -0.204 nan 4.420 nan 0.000 0.218 25 P C 0.715 178.026 177.300 0.018 0.000 1.148 25 P CA 1.068 64.184 63.100 0.027 0.000 0.822 25 P CB 0.254 31.970 31.700 0.026 0.000 0.784 26 E N -0.294 119.922 120.200 0.027 0.000 2.476 26 E HA 0.101 4.452 4.350 0.001 0.000 0.191 26 E C 0.361 176.968 176.600 0.012 0.000 1.064 26 E CA -0.181 56.230 56.400 0.018 0.000 0.866 26 E CB -0.678 29.036 29.700 0.023 0.000 0.952 26 E HN 0.005 nan 8.360 nan 0.000 0.492 27 A N 1.663 124.487 122.820 0.007 0.000 2.540 27 A HA 0.066 4.387 4.320 0.001 0.000 0.239 27 A C 0.114 177.681 177.584 -0.028 0.000 1.061 27 A CA -0.040 51.989 52.037 -0.013 0.000 0.758 27 A CB 0.240 19.206 19.000 -0.056 0.000 0.991 27 A HN 0.117 nan 8.150 nan 0.000 0.502 28 Q N 2.007 121.793 119.800 -0.024 0.000 2.398 28 Q HA 0.312 4.653 4.340 0.001 0.000 0.251 28 Q C -0.539 175.436 176.000 -0.042 0.000 0.999 28 Q CA -0.325 55.462 55.803 -0.026 0.000 0.874 28 Q CB 0.969 29.699 28.738 -0.013 0.000 1.215 28 Q HN 0.580 nan 8.270 nan 0.000 0.470 29 I N 4.418 124.954 120.570 -0.057 0.000 2.379 29 I HA 0.199 4.370 4.170 0.001 0.000 0.290 29 I C 0.118 176.203 176.117 -0.052 0.000 1.063 29 I CA -0.535 60.721 61.300 -0.074 0.000 1.351 29 I CB 0.190 38.136 38.000 -0.091 0.000 1.410 29 I HN 0.321 nan 8.210 nan 0.000 0.505 30 I N 7.843 128.384 120.570 -0.048 0.000 2.378 30 I HA 0.322 4.492 4.170 0.001 0.000 0.291 30 I C 0.061 176.156 176.117 -0.036 0.000 0.992 30 I CA -0.986 60.294 61.300 -0.033 0.000 1.154 30 I CB 1.691 39.678 38.000 -0.022 0.000 1.315 30 I HN 0.059 nan 8.210 nan 0.000 0.448 31 V N 7.548 127.444 119.914 -0.031 0.000 2.313 31 V HA 0.507 4.628 4.120 0.001 0.000 0.278 31 V C 0.074 176.157 176.094 -0.019 0.000 1.017 31 V CA -0.451 61.832 62.300 -0.028 0.000 0.823 31 V CB 1.393 33.198 31.823 -0.030 0.000 1.010 31 V HN 0.451 nan 8.190 nan 0.000 0.443 32 L N 5.215 126.429 121.223 -0.016 0.000 2.354 32 L HA 0.676 5.017 4.340 0.001 0.000 0.264 32 L C -2.425 174.440 176.870 -0.008 0.000 1.008 32 L CA -1.918 52.916 54.840 -0.010 0.000 0.819 32 L CB 2.139 44.194 42.059 -0.007 0.000 1.339 32 L HN 0.391 nan 8.230 nan 0.000 0.420 33 P HA 0.163 nan 4.420 nan 0.000 0.276 33 P C -0.470 176.829 177.300 -0.002 0.000 1.230 33 P CA -0.417 62.681 63.100 -0.004 0.000 0.776 33 P CB 0.793 32.491 31.700 -0.004 0.000 0.888 34 V N 2.703 122.617 119.914 -0.001 0.000 2.694 34 V HA 0.190 4.311 4.120 0.001 0.000 0.306 34 V C 1.618 177.713 176.094 0.002 0.000 1.054 34 V CA 2.079 64.380 62.300 0.002 0.000 1.161 34 V CB -0.001 31.824 31.823 0.003 0.000 0.916 34 V HN 1.058 nan 8.190 nan 0.000 0.490 35 G N 3.544 112.346 108.800 0.003 0.000 2.175 35 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 35 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 35 G C 0.339 175.241 174.900 0.002 0.000 0.982 35 G CA 0.117 45.219 45.100 0.003 0.000 0.641 35 G HN 0.780 nan 8.290 nan 0.000 0.527 36 T N 2.420 116.975 114.554 0.002 0.000 2.853 36 T HA 0.434 4.785 4.350 0.001 0.000 0.298 36 T C 1.060 175.761 174.700 0.002 0.000 0.978 36 T CA 0.068 62.169 62.100 0.001 0.000 1.152 36 T CB 0.728 69.596 68.868 -0.000 0.000 0.914 36 T HN 0.268 nan 8.240 nan 0.000 0.539 37 I N 5.267 125.838 120.570 0.002 0.000 2.452 37 I HA 0.162 4.333 4.170 0.001 0.000 0.287 37 I C 0.853 176.972 176.117 0.003 0.000 1.079 37 I CA -0.236 61.066 61.300 0.003 0.000 1.387 37 I CB 0.261 38.262 38.000 0.003 0.000 1.404 37 I HN 0.394 nan 8.210 nan 0.000 0.522 38 V N 0.000 119.917 119.914 0.005 0.000 2.409 38 V HA 0.000 4.121 4.120 0.001 0.000 0.244 38 V CA 0.000 62.303 62.300 0.005 0.000 1.235 38 V CB 0.000 31.827 31.823 0.006 0.000 1.184 38 V HN 0.000 nan 8.190 nan 0.000 0.556