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_H DATA FIRST_RESID 5 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVDFA VEYFTRLREA RRGLEHH 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 0.000 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 5.460 125.260 119.800 -0.000 0.000 2.314 6 Q HA 0.488 4.828 4.340 0.000 0.000 0.257 6 Q C -0.441 175.558 176.000 -0.001 0.000 0.975 6 Q CA -0.286 55.517 55.803 0.000 0.000 0.933 6 Q CB 0.955 29.692 28.738 -0.000 0.000 1.195 6 Q HN 0.335 nan 8.270 nan 0.000 0.426 7 I N 6.289 126.860 120.570 0.001 0.000 2.471 7 I HA 0.184 4.354 4.170 0.000 0.000 0.286 7 I C -1.727 174.391 176.117 0.001 0.000 1.079 7 I CA -2.476 58.825 61.300 0.001 0.000 1.398 7 I CB 0.051 38.054 38.000 0.006 0.000 1.403 7 I HN 0.525 nan 8.210 nan 0.000 0.530 8 P HA 0.221 nan 4.420 nan 0.000 0.269 8 P C -2.632 174.670 177.300 0.003 0.000 1.215 8 P CA -1.137 61.962 63.100 -0.002 0.000 0.780 8 P CB -0.479 31.217 31.700 -0.007 0.000 0.898 9 P HA 0.108 nan 4.420 nan 0.000 0.264 9 P C 1.049 178.357 177.300 0.013 0.000 1.193 9 P CA 1.187 64.293 63.100 0.009 0.000 0.763 9 P CB -0.063 31.641 31.700 0.007 0.000 0.810 10 G N 1.967 110.780 108.800 0.021 0.000 2.217 10 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 10 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 10 G C 0.641 175.565 174.900 0.039 0.000 0.990 10 G CA 0.258 45.376 45.100 0.031 0.000 0.627 10 G HN 0.549 nan 8.290 nan 0.000 0.522 11 L N 1.932 123.171 121.223 0.027 0.000 2.005 11 L HA 0.123 4.463 4.340 0.000 0.000 0.207 11 L C 3.121 180.020 176.870 0.049 0.000 1.072 11 L CA 3.662 58.518 54.840 0.027 0.000 0.744 11 L CB -1.218 40.845 42.059 0.007 0.000 0.895 11 L HN 0.646 nan 8.230 nan 0.000 0.433 12 T N -3.465 111.116 114.554 0.044 0.000 2.777 12 T HA -0.162 4.188 4.350 0.000 0.000 0.266 12 T C 1.699 176.443 174.700 0.073 0.000 1.040 12 T CA 1.322 63.454 62.100 0.053 0.000 1.141 12 T CB -0.510 68.382 68.868 0.040 0.000 0.868 12 T HN 0.311 nan 8.240 nan 0.000 0.444 13 E N 1.291 121.533 120.200 0.070 0.000 2.085 13 E HA 0.029 4.379 4.350 0.000 0.000 0.194 13 E C 2.175 178.851 176.600 0.127 0.000 0.994 13 E CA 0.745 57.194 56.400 0.083 0.000 0.801 13 E CB -0.621 29.120 29.700 0.068 0.000 0.743 13 E HN 0.385 nan 8.360 nan 0.000 0.453 14 L N 0.161 121.474 121.223 0.150 0.000 2.013 14 L HA -0.230 4.110 4.340 0.000 0.000 0.212 14 L C 2.204 179.263 176.870 0.314 0.000 1.073 14 L CA 1.388 56.380 54.840 0.255 0.000 0.753 14 L CB -0.337 41.852 42.059 0.217 0.000 0.890 14 L HN 0.251 nan 8.230 nan 0.000 0.432 15 L N -1.164 120.192 121.223 0.222 0.000 2.093 15 L HA -0.230 4.110 4.340 0.000 0.000 0.208 15 L C 2.555 179.542 176.870 0.195 0.000 1.085 15 L CA 1.126 56.102 54.840 0.228 0.000 0.755 15 L CB -0.482 41.661 42.059 0.141 0.000 0.904 15 L HN 0.355 nan 8.230 nan 0.000 0.435 16 Q N -0.089 119.788 119.800 0.129 0.000 2.119 16 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 16 Q C 2.346 178.376 176.000 0.050 0.000 0.972 16 Q CA 1.320 57.169 55.803 0.077 0.000 0.847 16 Q CB -0.324 28.451 28.738 0.061 0.000 0.903 16 Q HN 0.579 nan 8.270 nan 0.000 0.433 17 G N 0.117 108.970 108.800 0.089 0.000 2.402 17 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 17 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 17 G C 1.204 175.997 174.900 -0.179 0.000 1.162 17 G CA 0.778 45.922 45.100 0.073 0.000 0.777 17 G HN 0.417 nan 8.290 nan 0.000 0.539 18 Y N 1.879 121.914 120.300 -0.441 0.000 2.163 18 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 18 Y C 2.970 178.642 175.900 -0.381 0.000 1.136 18 Y CA 2.215 59.765 58.100 -0.917 0.000 1.147 18 Y CB -0.479 37.627 38.460 -0.589 0.000 0.987 18 Y HN 0.165 nan 8.280 nan 0.000 0.509 19 T N -0.021 114.406 114.554 -0.211 0.000 2.720 19 T HA -0.230 4.120 4.350 0.000 0.000 0.268 19 T C 2.021 176.589 174.700 -0.220 0.000 1.037 19 T CA 1.649 63.623 62.100 -0.209 0.000 1.144 19 T CB -0.938 67.920 68.868 -0.018 0.000 0.864 19 T HN 0.317 nan 8.240 nan 0.000 0.444 20 V N 1.425 121.248 119.914 -0.152 0.000 2.407 20 V HA -0.149 3.971 4.120 0.000 0.000 0.248 20 V C 2.448 178.460 176.094 -0.137 0.000 1.055 20 V CA 1.804 64.040 62.300 -0.108 0.000 1.049 20 V CB -0.360 31.435 31.823 -0.047 0.000 0.662 20 V HN 0.362 nan 8.190 nan 0.000 0.455 21 E N -0.278 119.815 120.200 -0.178 0.000 2.112 21 E HA -0.083 4.267 4.350 0.000 0.000 0.190 21 E C 2.254 178.677 176.600 -0.294 0.000 0.979 21 E CA 1.251 57.586 56.400 -0.109 0.000 0.814 21 E CB -0.525 29.223 29.700 0.080 0.000 0.762 21 E HN 0.527 nan 8.360 nan 0.000 0.460 22 V N 1.403 121.049 119.914 -0.447 0.000 2.324 22 V HA -0.255 3.865 4.120 0.000 0.000 0.250 22 V C 2.291 178.159 176.094 -0.377 0.000 1.060 22 V CA 1.321 63.276 62.300 -0.574 0.000 1.042 22 V CB -0.410 31.099 31.823 -0.523 0.000 0.650 22 V HN 0.190 nan 8.190 nan 0.000 0.450 23 L N -0.440 120.628 121.223 -0.257 0.000 2.156 23 L HA -0.050 4.290 4.340 0.000 0.000 0.208 23 L C 2.444 179.221 176.870 -0.154 0.000 1.095 23 L CA 1.688 56.425 54.840 -0.173 0.000 0.770 23 L CB -1.249 40.736 42.059 -0.123 0.000 0.914 23 L HN 0.324 nan 8.230 nan 0.000 0.439 24 R N 0.038 120.445 120.500 -0.154 0.000 2.062 24 R HA -0.090 4.250 4.340 0.000 0.000 0.229 24 R C 2.012 178.226 176.300 -0.144 0.000 1.128 24 R CA 1.577 57.607 56.100 -0.116 0.000 0.960 24 R CB -0.174 30.083 30.300 -0.073 0.000 0.855 24 R HN 0.458 nan 8.270 nan 0.000 0.432 25 Q N 0.179 119.840 119.800 -0.232 0.000 2.384 25 Q HA 0.129 4.469 4.340 0.000 0.000 0.207 25 Q C -0.455 175.371 176.000 -0.290 0.000 0.904 25 Q CA -0.092 55.559 55.803 -0.254 0.000 0.933 25 Q CB 0.693 29.244 28.738 -0.311 0.000 1.077 25 Q HN 0.245 nan 8.270 nan 0.000 0.522 26 Q N 1.253 120.866 119.800 -0.312 0.000 2.437 26 Q HA -0.142 4.198 4.340 0.000 0.000 0.354 26 Q C -2.262 173.581 176.000 -0.262 0.000 1.402 26 Q CA 0.560 56.211 55.803 -0.253 0.000 1.020 26 Q CB -1.479 27.166 28.738 -0.154 0.000 1.220 26 Q HN 0.404 nan 8.270 nan 0.000 0.368 27 P HA 0.073 nan 4.420 nan 0.000 0.271 27 P C -1.563 175.660 177.300 -0.128 0.000 1.220 27 P CA -0.997 61.942 63.100 -0.268 0.000 0.768 27 P CB 0.473 31.944 31.700 -0.383 0.000 0.848 28 P HA -0.021 nan 4.420 nan 0.000 0.229 28 P C 0.052 177.356 177.300 0.006 0.000 1.160 28 P CA 1.161 64.244 63.100 -0.027 0.000 0.777 28 P CB 0.472 32.164 31.700 -0.015 0.000 0.814 29 D N 0.031 120.452 120.400 0.035 0.000 2.454 29 D HA 0.118 4.758 4.640 0.000 0.000 0.247 29 D C 1.021 177.405 176.300 0.140 0.000 1.129 29 D CA -0.595 53.452 54.000 0.077 0.000 0.877 29 D CB 1.022 41.871 40.800 0.081 0.000 1.082 29 D HN -0.324 nan 8.370 nan 0.000 0.537 30 L N 3.752 125.060 121.223 0.143 0.000 2.079 30 L HA -0.134 4.206 4.340 0.000 0.000 0.210 30 L C 2.311 179.367 176.870 0.309 0.000 1.081 30 L CA 1.258 56.242 54.840 0.241 0.000 0.752 30 L CB -0.549 41.629 42.059 0.199 0.000 0.896 30 L HN 0.384 nan 8.230 nan 0.000 0.433 31 V N -0.902 119.132 119.914 0.199 0.000 2.323 31 V HA -0.212 3.908 4.120 0.000 0.000 0.244 31 V C 2.178 178.373 176.094 0.169 0.000 1.041 31 V CA 1.450 63.846 62.300 0.160 0.000 1.025 31 V CB -0.558 31.325 31.823 0.099 0.000 0.656 31 V HN 0.328 nan 8.190 nan 0.000 0.451 32 D N -0.082 120.417 120.400 0.164 0.000 2.116 32 D HA -0.210 4.430 4.640 0.000 0.000 0.193 32 D C 1.884 178.311 176.300 0.212 0.000 0.998 32 D CA 1.475 55.570 54.000 0.158 0.000 0.836 32 D CB -0.355 40.529 40.800 0.140 0.000 0.951 32 D HN 0.424 nan 8.370 nan 0.000 0.449 33 F N 1.386 121.418 119.950 0.137 0.000 2.171 33 F HA -0.099 4.428 4.527 0.000 0.000 0.300 33 F C 2.183 178.159 175.800 0.293 0.000 1.090 33 F CA 1.267 59.367 58.000 0.166 0.000 1.293 33 F CB -0.329 38.734 39.000 0.105 0.000 1.013 33 F HN -0.066 nan 8.300 nan 0.000 0.486 34 A N -0.174 122.843 122.820 0.328 0.000 1.877 34 A HA -0.147 4.173 4.320 0.000 0.000 0.216 34 A C 2.337 180.042 177.584 0.202 0.000 1.186 34 A CA 2.059 54.242 52.037 0.243 0.000 0.620 34 A CB -1.404 17.666 19.000 0.117 0.000 0.822 34 A HN 0.239 nan 8.150 nan 0.000 0.443 35 V N 0.317 120.315 119.914 0.140 0.000 2.287 35 V HA -0.256 3.864 4.120 0.000 0.000 0.248 35 V C 2.623 178.744 176.094 0.046 0.000 1.053 35 V CA 2.278 64.640 62.300 0.103 0.000 1.027 35 V CB -0.744 31.122 31.823 0.072 0.000 0.646 35 V HN 0.526 nan 8.190 nan 0.000 0.447 36 E N -0.833 119.355 120.200 -0.020 0.000 2.047 36 E HA -0.203 4.147 4.350 0.000 0.000 0.191 36 E C 2.042 178.522 176.600 -0.201 0.000 0.987 36 E CA 1.517 57.864 56.400 -0.089 0.000 0.799 36 E CB -0.441 29.220 29.700 -0.064 0.000 0.752 36 E HN 0.756 nan 8.360 nan 0.000 0.449 37 Y N 0.642 120.627 120.300 -0.526 0.000 2.097 37 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 37 Y C 2.095 177.747 175.900 -0.413 0.000 1.152 37 Y CA 1.820 59.544 58.100 -0.627 0.000 1.136 37 Y CB -0.507 37.397 38.460 -0.928 0.000 0.975 37 Y HN -0.078 nan 8.280 nan 0.000 0.498 38 F N -0.522 119.377 119.950 -0.085 0.000 2.325 38 F HA -0.117 4.409 4.527 -0.000 0.000 0.299 38 F C 2.417 178.125 175.800 -0.153 0.000 1.090 38 F CA 1.584 59.507 58.000 -0.127 0.000 1.392 38 F CB -1.053 37.942 39.000 -0.009 0.000 1.053 38 F HN -0.043 nan 8.300 nan 0.000 0.521 39 T N -0.348 114.217 114.554 0.019 0.000 2.777 39 T HA -0.150 4.200 4.350 0.000 0.000 0.266 39 T C 2.096 176.747 174.700 -0.081 0.000 1.040 39 T CA 1.203 63.291 62.100 -0.020 0.000 1.141 39 T CB -0.197 68.665 68.868 -0.011 0.000 0.868 39 T HN 0.175 nan 8.240 nan 0.000 0.444 40 R N 0.218 120.622 120.500 -0.160 0.000 2.092 40 R HA 0.044 4.384 4.340 0.000 0.000 0.231 40 R C 2.370 178.539 176.300 -0.218 0.000 1.119 40 R CA 0.809 56.800 56.100 -0.181 0.000 0.970 40 R CB -0.481 29.690 30.300 -0.215 0.000 0.864 40 R HN 0.229 nan 8.270 nan 0.000 0.440 41 L N 1.055 122.078 121.223 -0.333 0.000 2.046 41 L HA -0.150 4.190 4.340 0.000 0.000 0.208 41 L C 2.353 179.157 176.870 -0.110 0.000 1.077 41 L CA 1.722 56.390 54.840 -0.286 0.000 0.747 41 L CB -0.347 41.483 42.059 -0.382 0.000 0.896 41 L HN -0.012 nan 8.230 nan 0.000 0.432 42 R N -0.435 120.029 120.500 -0.060 0.000 2.073 42 R HA -0.178 4.162 4.340 0.000 0.000 0.234 42 R C 2.208 178.497 176.300 -0.020 0.000 1.134 42 R CA 1.863 57.951 56.100 -0.019 0.000 0.952 42 R CB -0.262 30.038 30.300 0.000 0.000 0.850 42 R HN 0.509 nan 8.270 nan 0.000 0.433 43 E N -0.156 120.026 120.200 -0.031 0.000 2.070 43 E HA -0.253 4.097 4.350 0.000 0.000 0.197 43 E C 1.957 178.547 176.600 -0.016 0.000 1.004 43 E CA 1.443 57.832 56.400 -0.018 0.000 0.805 43 E CB -0.194 29.488 29.700 -0.029 0.000 0.744 43 E HN 0.500 nan 8.360 nan 0.000 0.451 44 A N 1.441 124.234 122.820 -0.045 0.000 1.908 44 A HA -0.234 4.086 4.320 0.000 0.000 0.218 44 A C 2.105 179.674 177.584 -0.026 0.000 1.181 44 A CA 1.683 53.695 52.037 -0.042 0.000 0.627 44 A CB -0.523 18.435 19.000 -0.071 0.000 0.818 44 A HN 0.116 nan 8.150 nan 0.000 0.445 45 R N -0.707 119.778 120.500 -0.025 0.000 2.096 45 R HA -0.122 4.218 4.340 0.000 0.000 0.235 45 R C 2.392 178.686 176.300 -0.009 0.000 1.127 45 R CA 1.615 57.704 56.100 -0.018 0.000 0.968 45 R CB -0.254 30.038 30.300 -0.014 0.000 0.861 45 R HN 0.517 nan 8.270 nan 0.000 0.440 46 R N -0.520 119.991 120.500 0.017 0.000 2.081 46 R HA -0.074 4.266 4.340 0.000 0.000 0.235 46 R C 2.242 178.617 176.300 0.126 0.000 1.131 46 R CA 1.578 57.722 56.100 0.073 0.000 0.960 46 R CB -0.504 29.863 30.300 0.110 0.000 0.856 46 R HN 0.418 nan 8.270 nan 0.000 0.436 47 G N 0.625 109.474 108.800 0.083 0.000 2.440 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 47 G C 1.367 176.309 174.900 0.069 0.000 1.154 47 G CA 0.626 45.777 45.100 0.086 0.000 0.767 47 G HN 0.226 nan 8.290 nan 0.000 0.552 48 L N -0.095 121.133 121.223 0.009 0.000 2.141 48 L HA -0.019 4.321 4.340 0.000 0.000 0.209 48 L C 2.822 179.693 176.870 0.002 0.000 1.094 48 L CA 1.029 55.861 54.840 -0.013 0.000 0.763 48 L CB -0.272 41.765 42.059 -0.037 0.000 0.908 48 L HN 0.302 nan 8.230 nan 0.000 0.437 49 E N -0.897 119.269 120.200 -0.057 0.000 2.158 49 E HA -0.126 4.224 4.350 0.000 0.000 0.191 49 E C 0.640 177.092 176.600 -0.247 0.000 0.982 49 E CA 0.659 56.952 56.400 -0.179 0.000 0.823 49 E CB 0.115 29.645 29.700 -0.285 0.000 0.766 49 E HN 0.593 nan 8.360 nan 0.000 0.468 50 H N -0.538 118.565 119.070 0.056 0.000 2.591 50 H HA 0.170 4.726 4.556 0.000 0.000 0.302 50 H C -0.113 175.270 175.328 0.091 0.000 1.163 50 H CA -0.137 55.943 56.048 0.052 0.000 1.049 50 H CB 0.019 29.801 29.762 0.033 0.000 1.543 50 H HN 0.077 nan 8.280 nan 0.000 0.523 51 H N 0.000 119.103 119.070 0.054 0.000 0.000 51 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 51 H CA 0.000 56.070 56.048 0.037 0.000 0.000 51 H CB 0.000 29.776 29.762 0.024 0.000 0.000 51 H HN 0.000 nan 8.280 nan 0.000 0.000