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 2izy_1_B DATA FIRST_RESID 5 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVDFA VEYFTRLREA RRGLEH 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.117 176.117 0.001 0.000 1.063 5 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 5 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 6 Q N 5.677 125.478 119.800 0.000 0.000 2.314 6 Q HA 0.784 5.124 4.340 -0.000 0.000 0.259 6 Q C -0.308 175.692 176.000 0.001 0.000 0.951 6 Q CA -0.732 55.072 55.803 0.001 0.000 0.909 6 Q CB 1.780 30.519 28.738 0.001 0.000 1.236 6 Q HN 1.468 nan 8.270 nan 0.000 0.444 7 I N 3.851 124.423 120.570 0.003 0.000 2.581 7 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 7 I C -1.974 174.146 176.117 0.004 0.000 1.129 7 I CA -2.236 59.067 61.300 0.004 0.000 1.397 7 I CB 0.342 38.347 38.000 0.009 0.000 1.399 7 I HN 0.536 nan 8.210 nan 0.000 0.537 8 P HA 0.100 nan 4.420 nan 0.000 0.267 8 P C -2.334 174.970 177.300 0.007 0.000 1.200 8 P CA -0.724 62.377 63.100 0.001 0.000 0.772 8 P CB -0.372 31.325 31.700 -0.004 0.000 0.855 9 P HA 0.004 nan 4.420 nan 0.000 0.261 9 P C 0.917 178.227 177.300 0.016 0.000 1.183 9 P CA 0.993 64.100 63.100 0.012 0.000 0.761 9 P CB 0.217 31.922 31.700 0.010 0.000 0.785 10 G N 2.701 111.515 108.800 0.024 0.000 2.254 10 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 10 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 10 G C 0.842 175.768 174.900 0.044 0.000 1.003 10 G CA 0.154 45.274 45.100 0.034 0.000 0.622 10 G HN 0.512 nan 8.290 nan 0.000 0.507 11 L N 1.419 122.660 121.223 0.031 0.000 1.989 11 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 11 L C 3.284 180.187 176.870 0.054 0.000 1.071 11 L CA 3.254 58.113 54.840 0.032 0.000 0.749 11 L CB -0.766 41.301 42.059 0.012 0.000 0.890 11 L HN 0.598 nan 8.230 nan 0.000 0.431 12 T N -3.209 111.374 114.554 0.049 0.000 2.788 12 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 12 T C 1.531 176.277 174.700 0.077 0.000 1.044 12 T CA 1.275 63.409 62.100 0.057 0.000 1.139 12 T CB -0.354 68.540 68.868 0.042 0.000 0.867 12 T HN 0.280 nan 8.240 nan 0.000 0.454 13 E N 1.550 121.795 120.200 0.076 0.000 2.038 13 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 13 E C 2.090 178.773 176.600 0.138 0.000 1.000 13 E CA 0.884 57.338 56.400 0.090 0.000 0.803 13 E CB -0.755 28.990 29.700 0.076 0.000 0.750 13 E HN 0.383 nan 8.360 nan 0.000 0.448 14 L N 0.171 121.495 121.223 0.169 0.000 1.997 14 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 14 L C 2.323 179.395 176.870 0.336 0.000 1.074 14 L CA 1.414 56.428 54.840 0.290 0.000 0.763 14 L CB -0.545 41.676 42.059 0.270 0.000 0.890 14 L HN 0.161 nan 8.230 nan 0.000 0.434 15 L N -1.450 119.915 121.223 0.237 0.000 2.083 15 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 15 L C 2.596 179.588 176.870 0.202 0.000 1.083 15 L CA 1.225 56.211 54.840 0.244 0.000 0.752 15 L CB -0.537 41.613 42.059 0.152 0.000 0.899 15 L HN 0.346 nan 8.230 nan 0.000 0.433 16 Q N -0.298 119.582 119.800 0.134 0.000 2.123 16 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 16 Q C 2.374 178.405 176.000 0.051 0.000 0.966 16 Q CA 1.179 57.029 55.803 0.077 0.000 0.845 16 Q CB -0.278 28.497 28.738 0.061 0.000 0.907 16 Q HN 0.570 nan 8.270 nan 0.000 0.439 17 G N 0.127 108.981 108.800 0.091 0.000 2.418 17 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 17 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 17 G C 1.198 176.010 174.900 -0.147 0.000 1.158 17 G CA 0.835 45.982 45.100 0.078 0.000 0.771 17 G HN 0.402 nan 8.290 nan 0.000 0.545 18 Y N 1.954 122.007 120.300 -0.412 0.000 2.181 18 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 18 Y C 2.960 178.657 175.900 -0.337 0.000 1.146 18 Y CA 2.170 59.764 58.100 -0.844 0.000 1.164 18 Y CB -0.510 37.626 38.460 -0.540 0.000 0.982 18 Y HN 0.174 nan 8.280 nan 0.000 0.515 19 T N -0.194 114.206 114.554 -0.257 0.000 2.708 19 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 19 T C 2.059 176.628 174.700 -0.219 0.000 1.037 19 T CA 1.602 63.553 62.100 -0.250 0.000 1.146 19 T CB -0.950 67.885 68.868 -0.055 0.000 0.865 19 T HN 0.292 nan 8.240 nan 0.000 0.435 20 V N 1.627 121.457 119.914 -0.139 0.000 2.392 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 20 V C 2.436 178.460 176.094 -0.117 0.000 1.059 20 V CA 1.846 64.089 62.300 -0.096 0.000 1.051 20 V CB -0.392 31.407 31.823 -0.039 0.000 0.658 20 V HN 0.366 nan 8.190 nan 0.000 0.455 21 E N -0.268 119.842 120.200 -0.149 0.000 2.107 21 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 21 E C 2.241 178.708 176.600 -0.222 0.000 0.982 21 E CA 1.296 57.648 56.400 -0.081 0.000 0.809 21 E CB -0.582 29.175 29.700 0.095 0.000 0.756 21 E HN 0.541 nan 8.360 nan 0.000 0.459 22 V N 1.295 121.004 119.914 -0.343 0.000 2.287 22 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 22 V C 2.326 178.238 176.094 -0.304 0.000 1.053 22 V CA 1.393 63.431 62.300 -0.438 0.000 1.027 22 V CB -0.479 31.075 31.823 -0.448 0.000 0.646 22 V HN 0.168 nan 8.190 nan 0.000 0.447 23 L N -0.413 120.680 121.223 -0.218 0.000 2.093 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 23 L C 2.500 179.289 176.870 -0.135 0.000 1.085 23 L CA 1.840 56.590 54.840 -0.149 0.000 0.755 23 L CB -1.053 40.940 42.059 -0.109 0.000 0.904 23 L HN 0.278 nan 8.230 nan 0.000 0.435 24 R N -0.566 119.854 120.500 -0.133 0.000 2.062 24 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 24 R C 2.005 178.226 176.300 -0.132 0.000 1.128 24 R CA 1.371 57.409 56.100 -0.104 0.000 0.960 24 R CB -0.005 30.255 30.300 -0.066 0.000 0.855 24 R HN 0.452 nan 8.270 nan 0.000 0.432 25 Q N 0.027 119.701 119.800 -0.209 0.000 2.402 25 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 25 Q C -0.368 175.466 176.000 -0.276 0.000 0.919 25 Q CA 0.032 55.685 55.803 -0.251 0.000 0.923 25 Q CB 0.655 29.172 28.738 -0.369 0.000 1.048 25 Q HN 0.330 nan 8.270 nan 0.000 0.515 26 Q N 1.326 120.957 119.800 -0.281 0.000 2.447 26 Q HA -0.143 4.197 4.340 -0.000 0.000 0.348 26 Q C -2.259 173.595 176.000 -0.244 0.000 1.421 26 Q CA -0.031 55.637 55.803 -0.225 0.000 0.978 26 Q CB -1.495 27.159 28.738 -0.141 0.000 1.191 26 Q HN 0.344 nan 8.270 nan 0.000 0.371 27 P HA 0.032 nan 4.420 nan 0.000 0.271 27 P C -1.545 175.682 177.300 -0.122 0.000 1.218 27 P CA -1.015 61.913 63.100 -0.287 0.000 0.780 27 P CB 0.386 31.822 31.700 -0.441 0.000 0.901 28 P HA -0.060 nan 4.420 nan 0.000 0.220 28 P C -0.086 177.220 177.300 0.011 0.000 1.148 28 P CA 1.360 64.448 63.100 -0.021 0.000 0.803 28 P CB 0.329 32.025 31.700 -0.006 0.000 0.782 29 D N -1.303 119.122 120.400 0.042 0.000 2.788 29 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 29 D C 1.130 177.520 176.300 0.150 0.000 1.236 29 D CA -0.479 53.569 54.000 0.081 0.000 0.898 29 D CB 1.159 42.008 40.800 0.082 0.000 1.401 29 D HN -0.278 nan 8.370 nan 0.000 0.549 30 L N 2.659 123.975 121.223 0.156 0.000 2.093 30 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 30 L C 1.982 179.038 176.870 0.309 0.000 1.085 30 L CA 0.589 55.585 54.840 0.261 0.000 0.755 30 L CB -0.270 41.919 42.059 0.216 0.000 0.904 30 L HN 0.425 nan 8.230 nan 0.000 0.435 31 V N -0.397 119.633 119.914 0.193 0.000 2.323 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 31 V C 2.111 178.298 176.094 0.155 0.000 1.041 31 V CA 1.746 64.134 62.300 0.146 0.000 1.025 31 V CB -0.475 31.403 31.823 0.091 0.000 0.656 31 V HN 0.373 nan 8.190 nan 0.000 0.451 32 D N -0.262 120.234 120.400 0.161 0.000 2.123 32 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 32 D C 1.879 178.314 176.300 0.225 0.000 0.992 32 D CA 1.370 55.465 54.000 0.159 0.000 0.833 32 D CB -0.339 40.547 40.800 0.145 0.000 0.954 32 D HN 0.417 nan 8.370 nan 0.000 0.455 33 F N 1.452 121.488 119.950 0.143 0.000 2.171 33 F HA -0.082 4.445 4.527 0.000 0.000 0.300 33 F C 2.194 178.172 175.800 0.296 0.000 1.090 33 F CA 1.189 59.303 58.000 0.191 0.000 1.293 33 F CB -0.401 38.694 39.000 0.158 0.000 1.013 33 F HN -0.068 nan 8.300 nan 0.000 0.486 34 A N -0.221 122.754 122.820 0.258 0.000 1.883 34 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 34 A C 2.347 180.022 177.584 0.152 0.000 1.186 34 A CA 2.099 54.188 52.037 0.087 0.000 0.624 34 A CB -1.388 17.593 19.000 -0.031 0.000 0.822 34 A HN 0.241 nan 8.150 nan 0.000 0.444 35 V N 0.065 120.043 119.914 0.106 0.000 2.255 35 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 35 V C 2.439 178.560 176.094 0.045 0.000 1.051 35 V CA 2.478 64.828 62.300 0.083 0.000 1.018 35 V CB -0.995 30.865 31.823 0.060 0.000 0.641 35 V HN 0.667 nan 8.190 nan 0.000 0.445 36 E N -0.991 119.213 120.200 0.006 0.000 2.051 36 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 36 E C 2.103 178.615 176.600 -0.146 0.000 0.991 36 E CA 1.832 58.209 56.400 -0.039 0.000 0.799 36 E CB -0.332 29.378 29.700 0.017 0.000 0.748 36 E HN 0.746 nan 8.360 nan 0.000 0.449 37 Y N 0.368 120.385 120.300 -0.472 0.000 2.114 37 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 37 Y C 1.836 177.476 175.900 -0.434 0.000 1.143 37 Y CA 1.650 59.379 58.100 -0.619 0.000 1.135 37 Y CB -0.295 37.554 38.460 -1.018 0.000 0.980 37 Y HN -0.054 nan 8.280 nan 0.000 0.499 38 F N -0.124 119.775 119.950 -0.085 0.000 2.293 38 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 38 F C 2.412 178.115 175.800 -0.162 0.000 1.086 38 F CA 1.642 59.563 58.000 -0.131 0.000 1.375 38 F CB -1.055 37.924 39.000 -0.036 0.000 1.045 38 F HN -0.003 nan 8.300 nan 0.000 0.516 39 T N -0.194 114.364 114.554 0.006 0.000 2.674 39 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 39 T C 2.118 176.765 174.700 -0.088 0.000 1.039 39 T CA 1.326 63.410 62.100 -0.027 0.000 1.150 39 T CB -0.226 68.632 68.868 -0.017 0.000 0.864 39 T HN 0.176 nan 8.240 nan 0.000 0.427 40 R N 0.353 120.760 120.500 -0.155 0.000 2.091 40 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 40 R C 2.451 178.622 176.300 -0.216 0.000 1.136 40 R CA 1.158 57.151 56.100 -0.178 0.000 0.959 40 R CB -0.636 29.538 30.300 -0.211 0.000 0.856 40 R HN 0.259 nan 8.270 nan 0.000 0.437 41 L N 1.128 122.150 121.223 -0.335 0.000 2.046 41 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 41 L C 2.478 179.275 176.870 -0.121 0.000 1.077 41 L CA 1.708 56.374 54.840 -0.291 0.000 0.747 41 L CB -0.344 41.475 42.059 -0.400 0.000 0.896 41 L HN 0.023 nan 8.230 nan 0.000 0.432 42 R N -0.331 120.126 120.500 -0.072 0.000 2.096 42 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 42 R C 2.129 178.405 176.300 -0.040 0.000 1.127 42 R CA 2.005 58.085 56.100 -0.032 0.000 0.968 42 R CB -0.222 30.071 30.300 -0.012 0.000 0.861 42 R HN 0.547 nan 8.270 nan 0.000 0.440 43 E N -0.246 119.921 120.200 -0.054 0.000 2.106 43 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 43 E C 1.913 178.486 176.600 -0.046 0.000 0.984 43 E CA 1.184 57.557 56.400 -0.045 0.000 0.806 43 E CB -0.071 29.601 29.700 -0.047 0.000 0.750 43 E HN 0.442 nan 8.360 nan 0.000 0.458 44 A N 1.451 124.233 122.820 -0.063 0.000 1.877 44 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 44 A C 2.100 179.663 177.584 -0.036 0.000 1.186 44 A CA 1.643 53.648 52.037 -0.053 0.000 0.620 44 A CB -0.480 18.476 19.000 -0.073 0.000 0.822 44 A HN 0.115 nan 8.150 nan 0.000 0.443 45 R N -0.314 120.165 120.500 -0.035 0.000 2.083 45 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 45 R C 2.424 178.715 176.300 -0.015 0.000 1.137 45 R CA 1.864 57.952 56.100 -0.019 0.000 0.951 45 R CB -0.359 29.933 30.300 -0.013 0.000 0.851 45 R HN 0.548 nan 8.270 nan 0.000 0.434 46 R N -0.301 120.188 120.500 -0.018 0.000 2.096 46 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 46 R C 2.196 178.488 176.300 -0.013 0.000 1.139 46 R CA 2.010 58.102 56.100 -0.014 0.000 0.952 46 R CB -0.726 29.565 30.300 -0.016 0.000 0.854 46 R HN 0.435 nan 8.270 nan 0.000 0.436 47 G N 0.739 109.530 108.800 -0.016 0.000 2.408 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 47 G C 1.464 176.358 174.900 -0.010 0.000 1.150 47 G CA 0.598 45.690 45.100 -0.013 0.000 0.776 47 G HN 0.261 nan 8.290 nan 0.000 0.542 48 L N -0.056 121.161 121.223 -0.010 0.000 2.141 48 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 48 L C 2.685 179.552 176.870 -0.005 0.000 1.094 48 L CA 0.845 55.681 54.840 -0.007 0.000 0.763 48 L CB -0.245 41.810 42.059 -0.006 0.000 0.908 48 L HN 0.264 nan 8.230 nan 0.000 0.437 49 E N -1.088 119.109 120.200 -0.006 0.000 2.358 49 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 49 E C 0.942 177.540 176.600 -0.004 0.000 1.010 49 E CA 0.402 56.800 56.400 -0.004 0.000 0.856 49 E CB -0.037 29.661 29.700 -0.005 0.000 0.795 49 E HN 0.707 nan 8.360 nan 0.000 0.504 50 H N 0.000 119.067 119.070 -0.005 0.000 2.539 50 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 50 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 50 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 50 H HN 0.000 nan 8.280 nan 0.000 0.496