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 2izx_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPPGLTELLQ GYTVEVLRQQ PPDLVEFAVE YFTRLREAR 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 0.000 176.118 176.117 0.002 0.000 1.063 5 I CA 0.000 61.301 61.300 0.001 0.000 1.566 5 I CB 0.000 38.003 38.000 0.005 0.000 1.214 6 P HA 0.328 nan 4.420 nan 0.000 0.268 6 P C -2.573 174.731 177.300 0.006 0.000 1.204 6 P CA -0.770 62.330 63.100 0.000 0.000 0.768 6 P CB -0.361 31.335 31.700 -0.005 0.000 0.842 7 P HA 0.053 nan 4.420 nan 0.000 0.265 7 P C 1.032 178.343 177.300 0.018 0.000 1.193 7 P CA 0.916 64.023 63.100 0.013 0.000 0.765 7 P CB 0.220 31.927 31.700 0.011 0.000 0.823 8 G N 1.567 110.382 108.800 0.025 0.000 2.241 8 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.244 8 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.244 8 G C 0.659 175.585 174.900 0.043 0.000 0.998 8 G CA 0.291 45.413 45.100 0.036 0.000 0.621 8 G HN 0.565 nan 8.290 nan 0.000 0.519 9 L N 1.170 122.411 121.223 0.030 0.000 2.017 9 L HA 0.176 4.513 4.340 -0.004 0.000 0.208 9 L C 2.768 179.667 176.870 0.049 0.000 1.073 9 L CA 3.520 58.377 54.840 0.029 0.000 0.745 9 L CB -1.002 41.064 42.059 0.010 0.000 0.894 9 L HN 0.375 nan 8.230 nan 0.000 0.432 10 T N -1.462 113.119 114.554 0.045 0.000 2.777 10 T HA -0.159 4.188 4.350 -0.004 0.000 0.266 10 T C 1.699 176.442 174.700 0.072 0.000 1.040 10 T CA 1.648 63.780 62.100 0.053 0.000 1.141 10 T CB -0.111 68.781 68.868 0.040 0.000 0.868 10 T HN 0.430 nan 8.240 nan 0.000 0.444 11 E N 0.806 121.049 120.200 0.071 0.000 2.106 11 E HA 0.010 4.358 4.350 -0.004 0.000 0.192 11 E C 1.947 178.624 176.600 0.127 0.000 0.984 11 E CA 0.649 57.100 56.400 0.085 0.000 0.806 11 E CB -0.472 29.270 29.700 0.071 0.000 0.750 11 E HN 0.349 nan 8.360 nan 0.000 0.458 12 L N 0.285 121.596 121.223 0.147 0.000 2.012 12 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 12 L C 1.863 178.918 176.870 0.308 0.000 1.073 12 L CA 1.697 56.682 54.840 0.242 0.000 0.748 12 L CB -0.279 41.906 42.059 0.210 0.000 0.891 12 L HN 0.163 nan 8.230 nan 0.000 0.431 13 L N -1.295 120.064 121.223 0.227 0.000 2.217 13 L HA -0.145 4.192 4.340 -0.004 0.000 0.211 13 L C 2.546 179.540 176.870 0.206 0.000 1.107 13 L CA 0.750 55.742 54.840 0.254 0.000 0.783 13 L CB -0.420 41.734 42.059 0.159 0.000 0.919 13 L HN 0.414 nan 8.230 nan 0.000 0.442 14 Q N -0.230 119.653 119.800 0.138 0.000 2.119 14 Q HA -0.138 4.199 4.340 -0.004 0.000 0.201 14 Q C 2.298 178.333 176.000 0.059 0.000 0.972 14 Q CA 1.411 57.265 55.803 0.085 0.000 0.847 14 Q CB -0.282 28.496 28.738 0.067 0.000 0.903 14 Q HN 0.592 nan 8.270 nan 0.000 0.433 15 G N 0.118 108.976 108.800 0.097 0.000 2.421 15 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.216 15 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.216 15 G C 1.184 175.980 174.900 -0.173 0.000 1.171 15 G CA 0.842 45.994 45.100 0.087 0.000 0.775 15 G HN 0.410 nan 8.290 nan 0.000 0.543 16 Y N 1.938 121.891 120.300 -0.578 0.000 2.128 16 Y HA -0.183 4.366 4.550 -0.002 0.000 0.284 16 Y C 2.975 178.666 175.900 -0.349 0.000 1.154 16 Y CA 2.426 59.934 58.100 -0.988 0.000 1.149 16 Y CB -0.550 37.519 38.460 -0.653 0.000 0.976 16 Y HN 0.180 nan 8.280 nan 0.000 0.505 17 T N -0.179 114.247 114.554 -0.213 0.000 2.821 17 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 17 T C 2.080 176.652 174.700 -0.215 0.000 1.046 17 T CA 1.382 63.341 62.100 -0.235 0.000 1.139 17 T CB -0.653 68.204 68.868 -0.019 0.000 0.871 17 T HN 0.226 nan 8.240 nan 0.000 0.454 18 V N 1.838 121.671 119.914 -0.136 0.000 2.287 18 V HA -0.158 3.960 4.120 -0.004 0.000 0.248 18 V C 2.653 178.680 176.094 -0.112 0.000 1.053 18 V CA 1.609 63.854 62.300 -0.092 0.000 1.027 18 V CB -0.450 31.353 31.823 -0.033 0.000 0.646 18 V HN 0.428 nan 8.190 nan 0.000 0.447 19 E N -0.224 119.902 120.200 -0.125 0.000 2.150 19 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 19 E C 2.295 178.798 176.600 -0.162 0.000 0.985 19 E CA 0.937 57.326 56.400 -0.018 0.000 0.814 19 E CB -0.459 29.348 29.700 0.177 0.000 0.752 19 E HN 0.484 nan 8.360 nan 0.000 0.466 20 V N 1.613 121.284 119.914 -0.405 0.000 2.295 20 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 20 V C 2.504 178.371 176.094 -0.377 0.000 1.049 20 V CA 1.432 63.362 62.300 -0.618 0.000 1.024 20 V CB -0.523 30.916 31.823 -0.640 0.000 0.648 20 V HN 0.202 nan 8.190 nan 0.000 0.447 21 L N -0.752 120.321 121.223 -0.251 0.000 2.083 21 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 21 L C 2.744 179.534 176.870 -0.134 0.000 1.083 21 L CA 1.609 56.350 54.840 -0.164 0.000 0.752 21 L CB -0.590 41.401 42.059 -0.115 0.000 0.899 21 L HN 0.237 nan 8.230 nan 0.000 0.433 22 R N -0.343 120.086 120.500 -0.119 0.000 2.075 22 R HA -0.121 4.217 4.340 -0.004 0.000 0.232 22 R C 2.139 178.385 176.300 -0.090 0.000 1.126 22 R CA 1.250 57.304 56.100 -0.077 0.000 0.963 22 R CB -0.119 30.159 30.300 -0.038 0.000 0.858 22 R HN 0.473 nan 8.270 nan 0.000 0.435 23 Q N -0.102 119.613 119.800 -0.142 0.000 2.396 23 Q HA 0.055 4.393 4.340 -0.004 0.000 0.209 23 Q C -0.273 175.605 176.000 -0.205 0.000 0.906 23 Q CA -0.141 55.580 55.803 -0.137 0.000 0.927 23 Q CB 0.826 29.519 28.738 -0.076 0.000 1.069 23 Q HN 0.130 nan 8.270 nan 0.000 0.523 24 Q N 0.899 120.540 119.800 -0.266 0.000 2.439 24 Q HA -0.142 4.196 4.340 -0.004 0.000 0.325 24 Q C -2.258 173.595 176.000 -0.245 0.000 1.372 24 Q CA 0.631 56.296 55.803 -0.229 0.000 0.909 24 Q CB -1.614 27.043 28.738 -0.134 0.000 1.167 24 Q HN 0.429 nan 8.270 nan 0.000 0.418 25 P HA 0.091 nan 4.420 nan 0.000 0.271 25 P C -1.555 175.652 177.300 -0.155 0.000 1.218 25 P CA -0.957 61.968 63.100 -0.291 0.000 0.780 25 P CB 0.422 31.779 31.700 -0.571 0.000 0.901 26 P HA 0.013 nan 4.420 nan 0.000 0.227 26 P C 0.027 177.324 177.300 -0.005 0.000 1.161 26 P CA 1.174 64.255 63.100 -0.032 0.000 0.788 26 P CB 0.469 32.163 31.700 -0.009 0.000 0.822 27 D N -0.010 120.406 120.400 0.026 0.000 2.440 27 D HA 0.160 4.798 4.640 -0.004 0.000 0.252 27 D C 1.181 177.550 176.300 0.115 0.000 1.180 27 D CA -0.453 53.586 54.000 0.065 0.000 0.894 27 D CB 1.088 41.936 40.800 0.080 0.000 1.111 27 D HN -0.166 nan 8.370 nan 0.000 0.544 28 L N 2.501 123.787 121.223 0.105 0.000 2.131 28 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 28 L C 2.229 179.276 176.870 0.296 0.000 1.092 28 L CA 0.674 55.629 54.840 0.191 0.000 0.759 28 L CB -0.087 42.067 42.059 0.158 0.000 0.903 28 L HN 0.316 nan 8.230 nan 0.000 0.435 29 V N -0.418 119.613 119.914 0.195 0.000 2.379 29 V HA -0.199 3.918 4.120 -0.004 0.000 0.245 29 V C 2.494 178.701 176.094 0.188 0.000 1.044 29 V CA 1.641 64.043 62.300 0.169 0.000 1.036 29 V CB -0.324 31.561 31.823 0.102 0.000 0.664 29 V HN 0.375 nan 8.190 nan 0.000 0.453 30 E N 0.408 120.714 120.200 0.177 0.000 2.110 30 E HA -0.245 4.103 4.350 -0.004 0.000 0.193 30 E C 1.898 178.638 176.600 0.233 0.000 0.988 30 E CA 1.537 58.037 56.400 0.167 0.000 0.804 30 E CB -0.520 29.264 29.700 0.140 0.000 0.745 30 E HN 0.513 nan 8.360 nan 0.000 0.458 31 F N 0.434 120.470 119.950 0.142 0.000 2.171 31 F HA -0.094 4.433 4.527 0.000 0.000 0.300 31 F C 2.080 178.057 175.800 0.295 0.000 1.090 31 F CA 1.569 59.676 58.000 0.177 0.000 1.293 31 F CB -0.530 38.551 39.000 0.134 0.000 1.013 31 F HN 0.129 nan 8.300 nan 0.000 0.486 32 A N -0.339 122.782 122.820 0.502 0.000 1.877 32 A HA -0.136 4.181 4.320 -0.004 0.000 0.216 32 A C 2.309 180.063 177.584 0.285 0.000 1.186 32 A CA 1.922 54.162 52.037 0.338 0.000 0.620 32 A CB -1.362 17.708 19.000 0.118 0.000 0.822 32 A HN 0.230 nan 8.150 nan 0.000 0.443 33 V N 0.105 120.138 119.914 0.198 0.000 2.287 33 V HA -0.295 3.822 4.120 -0.004 0.000 0.248 33 V C 2.623 178.772 176.094 0.091 0.000 1.053 33 V CA 2.600 64.986 62.300 0.144 0.000 1.027 33 V CB -0.774 31.106 31.823 0.094 0.000 0.646 33 V HN 0.763 nan 8.190 nan 0.000 0.447 34 E N -0.539 119.678 120.200 0.028 0.000 2.077 34 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 34 E C 2.081 178.600 176.600 -0.136 0.000 0.989 34 E CA 1.708 58.069 56.400 -0.065 0.000 0.800 34 E CB -0.488 29.139 29.700 -0.122 0.000 0.746 34 E HN 0.671 nan 8.360 nan 0.000 0.452 35 Y N -0.514 119.590 120.300 -0.327 0.000 2.145 35 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 35 Y C 1.638 177.308 175.900 -0.383 0.000 1.145 35 Y CA 1.997 59.833 58.100 -0.440 0.000 1.148 35 Y CB -0.317 37.814 38.460 -0.548 0.000 0.981 35 Y HN 0.086 nan 8.280 nan 0.000 0.507 36 F N -0.633 119.359 119.950 0.071 0.000 2.367 36 F HA -0.103 4.419 4.527 -0.009 0.000 0.298 36 F C 2.420 178.176 175.800 -0.074 0.000 1.094 36 F CA 1.526 59.524 58.000 -0.003 0.000 1.409 36 F CB -1.017 38.012 39.000 0.048 0.000 1.064 36 F HN -0.069 nan 8.300 nan 0.000 0.528 37 T N -0.290 114.305 114.554 0.070 0.000 2.746 37 T HA -0.160 4.188 4.350 -0.004 0.000 0.267 37 T C 2.115 176.780 174.700 -0.058 0.000 1.039 37 T CA 1.291 63.398 62.100 0.011 0.000 1.142 37 T CB -0.170 68.700 68.868 0.004 0.000 0.866 37 T HN 0.179 nan 8.240 nan 0.000 0.444 38 R N 0.105 120.522 120.500 -0.138 0.000 2.115 38 R HA 0.081 4.418 4.340 -0.004 0.000 0.226 38 R C 2.296 178.478 176.300 -0.197 0.000 1.100 38 R CA 0.633 56.630 56.100 -0.172 0.000 0.980 38 R CB -0.395 29.770 30.300 -0.224 0.000 0.875 38 R HN 0.206 nan 8.270 nan 0.000 0.445 39 L N 1.159 122.220 121.223 -0.270 0.000 2.056 39 L HA -0.124 4.214 4.340 -0.004 0.000 0.207 39 L C 2.323 179.151 176.870 -0.070 0.000 1.078 39 L CA 1.709 56.426 54.840 -0.204 0.000 0.749 39 L CB -0.405 41.508 42.059 -0.243 0.000 0.901 39 L HN -0.003 nan 8.230 nan 0.000 0.433 40 R N -0.535 119.951 120.500 -0.024 0.000 2.096 40 R HA -0.217 4.120 4.340 -0.004 0.000 0.235 40 R C 2.308 178.596 176.300 -0.020 0.000 1.127 40 R CA 1.764 57.864 56.100 -0.001 0.000 0.968 40 R CB -0.264 30.047 30.300 0.018 0.000 0.861 40 R HN 0.596 nan 8.270 nan 0.000 0.440 41 E N -0.240 119.938 120.200 -0.037 0.000 2.077 41 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 41 E C 1.747 178.324 176.600 -0.039 0.000 0.989 41 E CA 1.204 57.582 56.400 -0.036 0.000 0.800 41 E CB -0.097 29.575 29.700 -0.045 0.000 0.746 41 E HN 0.469 nan 8.360 nan 0.000 0.452 42 A N 1.606 124.393 122.820 -0.054 0.000 1.902 42 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 42 A C 1.760 179.325 177.584 -0.032 0.000 1.181 42 A CA 0.789 52.796 52.037 -0.049 0.000 0.623 42 A CB -0.418 18.540 19.000 -0.071 0.000 0.818 42 A HN 0.197 nan 8.150 nan 0.000 0.443 43 R N 0.000 120.484 120.500 -0.026 0.000 2.786 43 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 43 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 43 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 43 R HN 0.000 nan 8.270 nan 0.000 0.535