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_B DATA FIRST_RESID 3 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVEFA VEYFTRLREA R 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.116 176.117 -0.002 0.000 1.063 3 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 3 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 4 Q N 6.313 126.111 119.800 -0.003 0.000 2.313 4 Q HA 0.556 4.914 4.340 0.029 0.000 0.266 4 Q C -0.831 175.168 176.000 -0.002 0.000 0.989 4 Q CA -0.007 55.795 55.803 -0.002 0.000 0.890 4 Q CB 1.214 29.950 28.738 -0.003 0.000 1.200 4 Q HN 0.579 nan 8.270 nan 0.000 0.396 5 I N 5.167 125.737 120.570 -0.000 0.000 2.307 5 I HA 0.253 4.440 4.170 0.029 0.000 0.289 5 I C -2.010 174.107 176.117 0.001 0.000 1.021 5 I CA -2.249 59.051 61.300 0.001 0.000 1.224 5 I CB 1.084 39.086 38.000 0.003 0.000 1.376 5 I HN 0.341 nan 8.210 nan 0.000 0.470 6 P HA 0.098 nan 4.420 nan 0.000 0.265 6 P C -2.372 174.931 177.300 0.005 0.000 1.193 6 P CA -0.663 62.436 63.100 -0.001 0.000 0.765 6 P CB -0.227 31.469 31.700 -0.006 0.000 0.823 7 P HA 0.078 nan 4.420 nan 0.000 0.268 7 P C 0.881 178.191 177.300 0.018 0.000 1.204 7 P CA 0.624 63.732 63.100 0.012 0.000 0.768 7 P CB 0.434 32.140 31.700 0.011 0.000 0.842 8 G N 1.625 110.440 108.800 0.025 0.000 2.176 8 G HA2 -0.309 3.669 3.960 0.029 0.000 0.253 8 G HA3 -0.309 3.669 3.960 0.029 0.000 0.253 8 G C 0.555 175.482 174.900 0.044 0.000 0.979 8 G CA 0.258 45.380 45.100 0.037 0.000 0.641 8 G HN 0.560 nan 8.290 nan 0.000 0.530 9 L N 1.073 122.315 121.223 0.032 0.000 2.027 9 L HA 0.160 4.518 4.340 0.029 0.000 0.206 9 L C 2.714 179.614 176.870 0.050 0.000 1.074 9 L CA 3.422 58.281 54.840 0.032 0.000 0.745 9 L CB -1.029 41.039 42.059 0.015 0.000 0.898 9 L HN 0.227 nan 8.230 nan 0.000 0.433 10 T N -0.514 114.067 114.554 0.046 0.000 2.746 10 T HA -0.152 4.215 4.350 0.029 0.000 0.267 10 T C 1.662 176.406 174.700 0.073 0.000 1.039 10 T CA 1.624 63.756 62.100 0.053 0.000 1.142 10 T CB -0.166 68.726 68.868 0.041 0.000 0.866 10 T HN 0.359 nan 8.240 nan 0.000 0.444 11 E N 1.019 121.262 120.200 0.072 0.000 2.110 11 E HA -0.015 4.352 4.350 0.029 0.000 0.193 11 E C 2.028 178.707 176.600 0.132 0.000 0.988 11 E CA 0.468 56.921 56.400 0.088 0.000 0.804 11 E CB -0.383 29.361 29.700 0.074 0.000 0.745 11 E HN 0.396 nan 8.360 nan 0.000 0.458 12 L N 0.149 121.461 121.223 0.148 0.000 2.017 12 L HA -0.160 4.198 4.340 0.029 0.000 0.208 12 L C 1.962 179.004 176.870 0.287 0.000 1.073 12 L CA 1.254 56.237 54.840 0.239 0.000 0.745 12 L CB -0.060 42.121 42.059 0.204 0.000 0.894 12 L HN 0.170 nan 8.230 nan 0.000 0.432 13 L N -0.498 120.845 121.223 0.200 0.000 2.093 13 L HA -0.225 4.132 4.340 0.029 0.000 0.208 13 L C 2.695 179.681 176.870 0.193 0.000 1.085 13 L CA 1.387 56.351 54.840 0.208 0.000 0.755 13 L CB -0.521 41.615 42.059 0.128 0.000 0.904 13 L HN 0.442 nan 8.230 nan 0.000 0.435 14 Q N 0.007 119.889 119.800 0.137 0.000 2.084 14 Q HA -0.177 4.180 4.340 0.029 0.000 0.202 14 Q C 2.166 178.220 176.000 0.090 0.000 0.978 14 Q CA 1.738 57.598 55.803 0.095 0.000 0.844 14 Q CB -0.211 28.572 28.738 0.076 0.000 0.898 14 Q HN 0.527 nan 8.270 nan 0.000 0.426 15 G N -0.464 108.420 108.800 0.141 0.000 2.408 15 G HA2 -0.304 3.674 3.960 0.029 0.000 0.217 15 G HA3 -0.304 3.674 3.960 0.029 0.000 0.217 15 G C 1.148 176.058 174.900 0.016 0.000 1.150 15 G CA 0.793 45.988 45.100 0.158 0.000 0.776 15 G HN 0.517 nan 8.290 nan 0.000 0.542 16 Y N 1.961 122.096 120.300 -0.274 0.000 2.181 16 Y HA -0.136 4.428 4.550 0.022 0.000 0.288 16 Y C 2.978 178.672 175.900 -0.344 0.000 1.146 16 Y CA 2.234 59.857 58.100 -0.795 0.000 1.164 16 Y CB -0.456 37.658 38.460 -0.576 0.000 0.982 16 Y HN 0.173 nan 8.280 nan 0.000 0.515 17 T N -0.153 114.304 114.554 -0.161 0.000 2.746 17 T HA -0.181 4.186 4.350 0.029 0.000 0.267 17 T C 2.066 176.643 174.700 -0.205 0.000 1.039 17 T CA 1.642 63.623 62.100 -0.198 0.000 1.142 17 T CB -0.752 68.103 68.868 -0.022 0.000 0.866 17 T HN 0.224 nan 8.240 nan 0.000 0.444 18 V N 1.615 121.458 119.914 -0.117 0.000 2.332 18 V HA -0.147 3.990 4.120 0.029 0.000 0.248 18 V C 2.679 178.712 176.094 -0.103 0.000 1.055 18 V CA 1.616 63.870 62.300 -0.077 0.000 1.038 18 V CB -0.436 31.380 31.823 -0.013 0.000 0.651 18 V HN 0.429 nan 8.190 nan 0.000 0.450 19 E N -0.292 119.839 120.200 -0.114 0.000 2.152 19 E HA -0.106 4.262 4.350 0.029 0.000 0.192 19 E C 2.289 178.771 176.600 -0.197 0.000 0.983 19 E CA 0.875 57.264 56.400 -0.019 0.000 0.818 19 E CB -0.295 29.523 29.700 0.196 0.000 0.758 19 E HN 0.477 nan 8.360 nan 0.000 0.467 20 V N 1.594 121.235 119.914 -0.456 0.000 2.343 20 V HA -0.241 3.897 4.120 0.029 0.000 0.247 20 V C 2.474 178.321 176.094 -0.412 0.000 1.051 20 V CA 1.349 63.245 62.300 -0.672 0.000 1.036 20 V CB -0.470 30.937 31.823 -0.693 0.000 0.654 20 V HN 0.217 nan 8.190 nan 0.000 0.451 21 L N -0.814 120.249 121.223 -0.266 0.000 2.093 21 L HA -0.146 4.211 4.340 0.029 0.000 0.208 21 L C 2.749 179.532 176.870 -0.145 0.000 1.085 21 L CA 1.534 56.270 54.840 -0.174 0.000 0.755 21 L CB -0.533 41.454 42.059 -0.119 0.000 0.904 21 L HN 0.240 nan 8.230 nan 0.000 0.435 22 R N -0.397 120.026 120.500 -0.129 0.000 2.062 22 R HA -0.111 4.247 4.340 0.029 0.000 0.229 22 R C 2.189 178.430 176.300 -0.099 0.000 1.128 22 R CA 1.190 57.240 56.100 -0.082 0.000 0.960 22 R CB -0.125 30.153 30.300 -0.037 0.000 0.855 22 R HN 0.449 nan 8.270 nan 0.000 0.432 23 Q N 0.161 119.867 119.800 -0.157 0.000 2.376 23 Q HA 0.022 4.380 4.340 0.029 0.000 0.206 23 Q C -0.221 175.645 176.000 -0.223 0.000 0.921 23 Q CA 0.012 55.721 55.803 -0.158 0.000 0.911 23 Q CB 0.615 29.289 28.738 -0.107 0.000 1.032 23 Q HN 0.252 nan 8.270 nan 0.000 0.510 24 Q N 1.049 120.675 119.800 -0.290 0.000 2.452 24 Q HA -0.139 4.219 4.340 0.029 0.000 0.318 24 Q C -2.301 173.544 176.000 -0.259 0.000 1.386 24 Q CA -0.068 55.587 55.803 -0.247 0.000 0.872 24 Q CB -1.391 27.260 28.738 -0.145 0.000 1.151 24 Q HN 0.364 nan 8.270 nan 0.000 0.417 25 P HA 0.048 nan 4.420 nan 0.000 0.271 25 P C -2.059 175.144 177.300 -0.162 0.000 1.220 25 P CA -1.100 61.824 63.100 -0.293 0.000 0.768 25 P CB 0.828 32.227 31.700 -0.502 0.000 0.848 26 P HA -0.057 nan 4.420 nan 0.000 0.221 26 P C 0.219 177.514 177.300 -0.008 0.000 1.150 26 P CA 1.484 64.562 63.100 -0.037 0.000 0.800 26 P CB 0.238 31.929 31.700 -0.016 0.000 0.787 27 D N -0.623 119.790 120.400 0.022 0.000 2.464 27 D HA 0.136 4.794 4.640 0.029 0.000 0.243 27 D C 1.048 177.419 176.300 0.118 0.000 1.104 27 D CA -0.322 53.717 54.000 0.065 0.000 0.883 27 D CB 0.471 41.318 40.800 0.079 0.000 1.050 27 D HN -0.121 nan 8.370 nan 0.000 0.524 28 L N 2.428 123.716 121.223 0.108 0.000 2.131 28 L HA -0.120 4.237 4.340 0.029 0.000 0.210 28 L C 2.242 179.288 176.870 0.292 0.000 1.092 28 L CA 0.626 55.585 54.840 0.200 0.000 0.759 28 L CB -0.084 42.076 42.059 0.168 0.000 0.903 28 L HN 0.308 nan 8.230 nan 0.000 0.435 29 V N -0.227 119.802 119.914 0.192 0.000 2.323 29 V HA -0.240 3.897 4.120 0.029 0.000 0.244 29 V C 2.505 178.708 176.094 0.182 0.000 1.041 29 V CA 1.851 64.252 62.300 0.168 0.000 1.025 29 V CB -0.346 31.540 31.823 0.105 0.000 0.656 29 V HN 0.412 nan 8.190 nan 0.000 0.451 30 E N 0.286 120.588 120.200 0.169 0.000 2.077 30 E HA -0.254 4.113 4.350 0.029 0.000 0.193 30 E C 1.904 178.632 176.600 0.214 0.000 0.989 30 E CA 1.600 58.095 56.400 0.159 0.000 0.800 30 E CB -0.496 29.285 29.700 0.134 0.000 0.746 30 E HN 0.508 nan 8.360 nan 0.000 0.452 31 F N 0.479 120.502 119.950 0.122 0.000 2.134 31 F HA -0.107 4.429 4.527 0.016 0.000 0.299 31 F C 2.084 178.033 175.800 0.249 0.000 1.097 31 F CA 1.630 59.717 58.000 0.145 0.000 1.264 31 F CB -0.600 38.456 39.000 0.093 0.000 1.001 31 F HN 0.140 nan 8.300 nan 0.000 0.479 32 A N -0.378 122.703 122.820 0.436 0.000 1.902 32 A HA -0.130 4.207 4.320 0.029 0.000 0.217 32 A C 2.308 180.060 177.584 0.280 0.000 1.181 32 A CA 1.885 54.118 52.037 0.327 0.000 0.623 32 A CB -1.357 17.782 19.000 0.232 0.000 0.818 32 A HN 0.238 nan 8.150 nan 0.000 0.443 33 V N 0.209 120.241 119.914 0.197 0.000 2.287 33 V HA -0.304 3.833 4.120 0.029 0.000 0.248 33 V C 2.448 178.593 176.094 0.085 0.000 1.053 33 V CA 2.428 64.815 62.300 0.145 0.000 1.027 33 V CB -0.865 31.014 31.823 0.094 0.000 0.646 33 V HN 0.641 nan 8.190 nan 0.000 0.447 34 E N -1.169 119.039 120.200 0.012 0.000 2.072 34 E HA -0.223 4.144 4.350 0.029 0.000 0.191 34 E C 2.112 178.621 176.600 -0.151 0.000 0.985 34 E CA 1.515 57.871 56.400 -0.072 0.000 0.801 34 E CB -0.245 29.389 29.700 -0.109 0.000 0.750 34 E HN 0.753 nan 8.360 nan 0.000 0.452 35 Y N 0.493 120.553 120.300 -0.401 0.000 2.114 35 Y HA -0.253 4.311 4.550 0.024 0.000 0.284 35 Y C 1.833 177.517 175.900 -0.360 0.000 1.143 35 Y CA 1.732 59.529 58.100 -0.505 0.000 1.135 35 Y CB -0.336 37.708 38.460 -0.693 0.000 0.980 35 Y HN -0.052 nan 8.280 nan 0.000 0.499 36 F N -0.669 119.322 119.950 0.069 0.000 2.325 36 F HA -0.157 4.385 4.527 0.024 0.000 0.299 36 F C 2.367 178.116 175.800 -0.085 0.000 1.090 36 F CA 1.395 59.389 58.000 -0.011 0.000 1.392 36 F CB -0.594 38.439 39.000 0.055 0.000 1.053 36 F HN -0.037 nan 8.300 nan 0.000 0.521 37 T N -0.142 114.456 114.554 0.074 0.000 2.737 37 T HA -0.159 4.208 4.350 0.029 0.000 0.265 37 T C 1.992 176.658 174.700 -0.056 0.000 1.038 37 T CA 1.250 63.357 62.100 0.012 0.000 1.144 37 T CB -0.219 68.652 68.868 0.005 0.000 0.866 37 T HN 0.188 nan 8.240 nan 0.000 0.434 38 R N 0.305 120.727 120.500 -0.130 0.000 2.096 38 R HA 0.018 4.375 4.340 0.029 0.000 0.235 38 R C 2.328 178.517 176.300 -0.185 0.000 1.127 38 R CA 0.864 56.866 56.100 -0.163 0.000 0.968 38 R CB -0.491 29.683 30.300 -0.210 0.000 0.861 38 R HN 0.208 nan 8.270 nan 0.000 0.440 39 L N 1.155 122.219 121.223 -0.265 0.000 2.093 39 L HA -0.102 4.255 4.340 0.029 0.000 0.208 39 L C 2.328 179.148 176.870 -0.084 0.000 1.085 39 L CA 1.642 56.349 54.840 -0.222 0.000 0.755 39 L CB -0.410 41.471 42.059 -0.297 0.000 0.904 39 L HN 0.009 nan 8.230 nan 0.000 0.435 40 R N -0.321 120.158 120.500 -0.036 0.000 2.096 40 R HA -0.179 4.178 4.340 0.029 0.000 0.235 40 R C 1.951 178.236 176.300 -0.024 0.000 1.127 40 R CA 1.867 57.962 56.100 -0.009 0.000 0.968 40 R CB -0.134 30.171 30.300 0.009 0.000 0.861 40 R HN 0.521 nan 8.270 nan 0.000 0.440 41 E N -0.567 119.610 120.200 -0.039 0.000 2.358 41 E HA -0.050 4.317 4.350 0.029 0.000 0.195 41 E C 1.454 178.030 176.600 -0.040 0.000 1.010 41 E CA 0.692 57.070 56.400 -0.036 0.000 0.856 41 E CB 0.209 29.884 29.700 -0.041 0.000 0.795 41 E HN 0.413 nan 8.360 nan 0.000 0.504 42 A N 1.943 124.731 122.820 -0.053 0.000 2.208 42 A HA -0.023 4.314 4.320 0.029 0.000 0.209 42 A C 1.158 178.722 177.584 -0.033 0.000 1.161 42 A CA -0.118 51.889 52.037 -0.050 0.000 0.782 42 A CB -0.424 18.533 19.000 -0.072 0.000 0.816 42 A HN 0.161 nan 8.150 nan 0.000 0.477 43 R N 0.000 120.484 120.500 -0.026 0.000 0.000 43 R HA 0.000 4.357 4.340 0.029 0.000 0.000 43 R CA 0.000 56.091 56.100 -0.015 0.000 0.000 43 R CB 0.000 30.294 30.300 -0.010 0.000 0.000 43 R HN 0.000 nan 8.270 nan 0.000 0.000