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 1r48_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGGDNIEQKI DDIDHEIADL QAKRTRLVQQ HPR 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 4.461 4.460 0.001 0.000 0.325 1 C C 0.000 174.991 174.990 0.001 0.000 1.270 1 C CA 0.000 59.019 59.018 0.001 0.000 1.963 1 C CB 0.000 27.741 27.740 0.001 0.000 2.134 2 G N 1.209 110.009 108.800 0.001 0.000 2.358 2 G HA2 -0.186 3.775 3.960 0.002 0.000 0.224 2 G HA3 -0.186 3.775 3.960 0.002 0.000 0.224 2 G C 0.013 174.914 174.900 0.001 0.000 1.073 2 G CA 0.041 45.142 45.100 0.002 0.000 0.635 2 G HN 0.484 8.775 8.290 0.001 0.000 0.509 3 G N 1.712 110.513 108.800 0.001 0.000 5.431 3 G HA2 -0.342 3.619 3.960 0.001 0.000 0.322 3 G HA3 -0.342 3.619 3.960 0.001 0.000 0.322 3 G C -0.835 174.065 174.900 0.001 0.000 1.370 3 G CA 1.032 46.133 45.100 0.001 0.000 0.963 3 G HN 0.049 8.242 8.290 0.001 0.098 0.797 4 D N 2.567 122.968 120.400 0.001 0.000 2.562 4 D HA 0.307 4.947 4.640 0.002 0.000 0.246 4 D C -0.609 175.692 176.300 0.002 0.000 1.347 4 D CA -0.583 53.418 54.000 0.001 0.000 0.800 4 D CB 0.930 41.731 40.800 0.001 0.000 1.111 4 D HN -0.220 8.117 8.370 0.001 0.034 0.508 5 N N 0.996 119.697 118.700 0.003 0.000 2.258 5 N HA -0.356 4.386 4.740 0.003 0.000 0.187 5 N C 1.114 176.627 175.510 0.004 0.000 1.012 5 N CA 3.564 56.616 53.050 0.003 0.000 0.870 5 N CB 0.346 38.834 38.487 0.003 0.000 0.977 5 N HN -0.454 7.815 8.380 0.002 0.112 0.434 6 I N -1.452 119.120 120.570 0.004 0.000 2.400 6 I HA -0.214 3.959 4.170 0.005 0.000 0.248 6 I C 1.514 177.634 176.117 0.005 0.000 1.109 6 I CA 3.178 64.481 61.300 0.005 0.000 1.425 6 I CB -0.175 37.828 38.000 0.004 0.000 1.094 6 I HN -0.402 7.774 8.210 0.003 0.036 0.425 7 E N 0.163 120.366 120.200 0.004 0.000 2.219 7 E HA -0.434 3.918 4.350 0.004 0.000 0.198 7 E C 2.364 178.967 176.600 0.005 0.000 0.998 7 E CA 3.388 59.790 56.400 0.004 0.000 0.818 7 E CB -0.538 29.163 29.700 0.002 0.000 0.741 7 E HN 0.081 8.368 8.360 0.003 0.075 0.477 8 Q N -1.282 118.521 119.800 0.005 0.000 2.096 8 Q HA -0.223 4.121 4.340 0.006 0.000 0.197 8 Q C 2.261 178.268 176.000 0.011 0.000 0.964 8 Q CA 3.090 58.897 55.803 0.007 0.000 0.838 8 Q CB 0.018 28.759 28.738 0.006 0.000 0.906 8 Q HN -0.089 8.151 8.270 0.005 0.034 0.444 9 K N -0.121 120.285 120.400 0.011 0.000 2.097 9 K HA -0.290 4.039 4.320 0.014 0.000 0.206 9 K C 2.708 179.318 176.600 0.016 0.000 1.049 9 K CA 3.370 59.664 56.287 0.013 0.000 0.933 9 K CB 0.010 32.516 32.500 0.010 0.000 0.717 9 K HN -0.744 7.425 8.250 0.008 0.086 0.442 10 I N -4.096 116.482 120.570 0.014 0.000 2.286 10 I HA -0.424 3.756 4.170 0.017 0.000 0.245 10 I C 1.061 177.191 176.117 0.022 0.000 1.104 10 I CA 3.654 64.964 61.300 0.016 0.000 1.397 10 I CB -0.530 37.477 38.000 0.011 0.000 1.072 10 I HN 0.083 8.290 8.210 0.011 0.010 0.417 11 D N 0.822 121.233 120.400 0.018 0.000 2.203 11 D HA -0.420 4.228 4.640 0.014 0.000 0.199 11 D C 2.280 178.605 176.300 0.042 0.000 0.997 11 D CA 4.188 58.199 54.000 0.018 0.000 0.863 11 D CB -0.297 40.508 40.800 0.007 0.000 0.928 11 D HN -0.419 7.959 8.370 0.013 0.000 0.458 12 D N -0.891 119.537 120.400 0.046 0.000 2.097 12 D HA -0.250 4.450 4.640 0.100 0.000 0.197 12 D C 2.402 178.749 176.300 0.079 0.000 0.984 12 D CA 3.716 57.758 54.000 0.070 0.000 0.826 12 D CB 0.050 40.877 40.800 0.045 0.000 0.973 12 D HN -0.809 7.462 8.370 0.033 0.119 0.460 13 I N 0.114 120.713 120.570 0.049 0.000 2.163 13 I HA -0.498 3.904 4.170 0.033 -0.213 0.243 13 I C 2.087 178.239 176.117 0.057 0.000 1.085 13 I CA 3.637 64.961 61.300 0.041 0.000 1.347 13 I CB -0.133 37.882 38.000 0.026 0.000 1.044 13 I HN -0.805 7.344 8.210 0.038 0.084 0.408 14 D N -1.026 119.409 120.400 0.058 0.000 2.203 14 D HA -0.366 4.301 4.640 0.046 0.000 0.199 14 D C 2.230 178.598 176.300 0.113 0.000 0.997 14 D CA 3.521 57.557 54.000 0.060 0.000 0.863 14 D CB -0.243 40.578 40.800 0.035 0.000 0.928 14 D HN 0.476 8.765 8.370 0.047 0.109 0.458 15 H N -1.552 117.519 119.070 0.001 0.000 2.470 15 H HA -0.031 4.525 4.556 0.002 0.000 0.289 15 H C 2.244 177.573 175.328 0.002 0.000 1.033 15 H CA 2.251 58.300 56.048 0.002 0.000 1.331 15 H CB 0.331 30.094 29.762 0.001 0.000 1.414 15 H HN -0.558 7.694 8.280 0.184 0.139 0.545 16 E N -0.378 119.859 120.200 0.062 0.000 2.170 16 E HA -0.136 4.164 4.350 -0.084 0.000 0.191 16 E C 2.262 178.867 176.600 0.009 0.000 0.981 16 E CA 2.265 58.655 56.400 -0.017 0.000 0.830 16 E CB 0.215 29.904 29.700 -0.017 0.000 0.775 16 E HN 0.008 8.262 8.360 0.092 0.161 0.470 17 I N -0.527 120.063 120.570 0.032 0.000 2.361 17 I HA -0.440 3.740 4.170 0.016 0.000 0.251 17 I C 1.676 177.812 176.117 0.031 0.000 1.133 17 I CA 3.848 65.164 61.300 0.027 0.000 1.413 17 I CB -0.352 37.665 38.000 0.028 0.000 1.073 17 I HN 0.600 8.730 8.210 0.047 0.108 0.424 18 A N -0.645 122.207 122.820 0.052 0.000 1.930 18 A HA -0.199 4.144 4.320 0.040 0.000 0.215 18 A C 1.261 178.871 177.584 0.043 0.000 1.176 18 A CA 2.319 54.390 52.037 0.055 0.000 0.632 18 A CB -0.494 18.558 19.000 0.086 0.000 0.819 18 A HN -0.519 7.655 8.150 0.074 0.020 0.445 19 D N -0.591 119.828 120.400 0.032 0.000 2.133 19 D HA -0.292 4.355 4.640 0.011 0.000 0.195 19 D C 2.164 178.464 176.300 -0.000 0.000 0.997 19 D CA 3.585 57.584 54.000 -0.002 0.000 0.840 19 D CB 0.059 40.822 40.800 -0.062 0.000 0.947 19 D HN -0.735 7.658 8.370 0.039 0.000 0.452 20 L N -2.003 119.220 121.223 0.000 0.000 2.005 20 L HA -0.345 3.995 4.340 -0.000 0.000 0.207 20 L C 1.915 178.791 176.870 0.010 0.000 1.072 20 L CA 2.821 57.663 54.840 0.003 0.000 0.744 20 L CB -0.490 41.571 42.059 0.002 0.000 0.895 20 L HN -0.691 7.535 8.230 0.000 0.004 0.433 21 Q N -0.915 118.894 119.800 0.014 0.000 2.197 21 Q HA -0.441 3.907 4.340 0.013 0.000 0.207 21 Q C 2.329 178.338 176.000 0.015 0.000 0.984 21 Q CA 3.204 59.016 55.803 0.015 0.000 0.869 21 Q CB -0.066 28.681 28.738 0.016 0.000 0.906 21 Q HN -0.635 7.644 8.270 0.015 0.000 0.426 22 A N -2.532 120.298 122.820 0.017 0.000 1.968 22 A HA -0.163 4.167 4.320 0.016 0.000 0.217 22 A C 1.578 179.172 177.584 0.017 0.000 1.169 22 A CA 2.752 54.799 52.037 0.017 0.000 0.638 22 A CB -0.510 18.502 19.000 0.021 0.000 0.812 22 A HN -0.048 8.090 8.150 0.018 0.022 0.446 23 K N -1.325 119.084 120.400 0.015 0.000 2.148 23 K HA -0.264 4.067 4.320 0.018 0.000 0.204 23 K C 2.701 179.317 176.600 0.028 0.000 1.050 23 K CA 3.301 59.598 56.287 0.018 0.000 0.942 23 K CB -0.243 32.264 32.500 0.012 0.000 0.724 23 K HN -0.347 7.783 8.250 0.013 0.128 0.446 24 R N -0.917 119.599 120.500 0.027 0.000 2.062 24 R HA -0.217 4.153 4.340 0.051 0.000 0.229 24 R C 2.287 178.607 176.300 0.033 0.000 1.128 24 R CA 3.539 59.661 56.100 0.036 0.000 0.960 24 R CB 0.043 30.358 30.300 0.026 0.000 0.855 24 R HN -0.434 7.831 8.270 0.020 0.017 0.432 25 T N 1.055 115.619 114.554 0.016 0.000 2.643 25 T HA -0.387 3.956 4.350 -0.012 0.000 0.264 25 T C 1.909 176.613 174.700 0.007 0.000 1.045 25 T CA 4.446 66.547 62.100 0.002 0.000 1.155 25 T CB -0.238 68.631 68.868 0.001 0.000 0.863 25 T HN -0.426 7.823 8.240 0.015 0.000 0.420 26 R N 1.436 121.947 120.500 0.019 0.000 2.103 26 R HA -0.271 4.254 4.340 0.017 -0.175 0.242 26 R C 2.565 178.893 176.300 0.047 0.000 1.142 26 R CA 2.623 58.738 56.100 0.025 0.000 0.960 26 R CB -1.476 28.838 30.300 0.024 0.000 0.858 26 R HN -0.405 7.875 8.270 0.018 0.000 0.439 27 L N -1.883 119.383 121.223 0.071 0.000 2.083 27 L HA -0.217 4.197 4.340 0.123 0.000 0.209 27 L C 2.080 179.088 176.870 0.230 0.000 1.083 27 L CA 3.006 57.933 54.840 0.145 0.000 0.752 27 L CB -0.105 42.044 42.059 0.149 0.000 0.899 27 L HN -0.647 7.612 8.230 0.058 0.006 0.433 28 V N -0.694 119.246 119.914 0.043 0.000 2.343 28 V HA -0.470 3.168 4.120 -0.803 0.000 0.247 28 V C 3.015 179.002 176.094 -0.179 0.000 1.051 28 V CA 3.557 65.699 62.300 -0.263 0.000 1.036 28 V CB -1.008 30.698 31.823 -0.194 0.000 0.654 28 V HN -0.781 7.309 8.190 0.039 0.123 0.451 29 Q N -1.101 118.670 119.800 -0.048 0.000 2.197 29 Q HA -0.361 3.954 4.340 -0.042 0.000 0.207 29 Q C 1.366 177.377 176.000 0.017 0.000 0.984 29 Q CA 2.955 58.745 55.803 -0.020 0.000 0.869 29 Q CB -0.353 28.385 28.738 -0.000 0.000 0.906 29 Q HN -0.138 8.118 8.270 -0.024 0.000 0.426 30 Q N -3.562 116.287 119.800 0.083 0.000 2.167 30 Q HA -0.148 4.237 4.340 0.075 0.000 0.202 30 Q C 0.027 176.135 176.000 0.180 0.000 0.970 30 Q CA 1.589 57.468 55.803 0.126 0.000 0.855 30 Q CB 0.714 29.541 28.738 0.147 0.000 0.911 30 Q HN -0.529 7.664 8.270 0.100 0.136 0.438 31 H N -4.775 114.295 119.070 0.001 0.000 2.429 31 H HA 0.430 4.986 4.556 0.001 0.000 0.231 31 H C -1.787 173.541 175.328 0.001 0.000 1.416 31 H CA -3.786 52.262 56.048 0.001 0.000 1.443 31 H CB -0.399 29.363 29.762 0.000 0.000 1.591 31 H HN -0.177 8.034 8.280 0.146 0.157 0.507 32 P HA -0.052 4.248 4.420 -0.199 0.000 0.221 32 P C -0.281 176.971 177.300 -0.080 0.000 1.150 32 P CA 1.266 64.289 63.100 -0.129 0.000 0.800 32 P CB 0.687 32.349 31.700 -0.064 0.000 0.787 33 R N 0.000 120.486 120.500 -0.024 0.000 2.786 33 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 33 R CA 0.000 56.101 56.100 0.002 0.000 0.921 33 R CB 0.000 30.304 30.300 0.007 0.000 0.687 33 R HN 0.000 8.241 8.270 -0.001 0.029 0.535