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_D DATA FIRST_RESID 5 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVDFA VEYFTRLREA RRGLEHHH 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 0.001 0.000 1.566 5 I CB 0.000 38.001 38.000 0.001 0.000 1.214 6 Q N 2.374 122.175 119.800 0.002 0.000 2.389 6 Q HA -0.060 4.280 4.340 0.000 0.000 0.320 6 Q C -1.082 174.919 176.000 0.001 0.000 1.284 6 Q CA 0.448 56.252 55.803 0.002 0.000 0.829 6 Q CB -0.475 28.264 28.738 0.001 0.000 0.948 6 Q HN 0.285 nan 8.270 nan 0.000 0.310 7 I N 4.996 125.568 120.570 0.004 0.000 2.471 7 I HA 0.211 4.381 4.170 0.000 0.000 0.286 7 I C -1.115 175.004 176.117 0.004 0.000 1.079 7 I CA -1.801 59.501 61.300 0.004 0.000 1.398 7 I CB -0.196 37.809 38.000 0.008 0.000 1.403 7 I HN 0.467 nan 8.210 nan 0.000 0.530 8 P HA 0.256 nan 4.420 nan 0.000 0.272 8 P C -2.655 174.648 177.300 0.005 0.000 1.223 8 P CA -1.327 61.773 63.100 0.000 0.000 0.784 8 P CB -0.473 31.223 31.700 -0.005 0.000 0.923 9 P HA 0.069 nan 4.420 nan 0.000 0.261 9 P C 1.077 178.387 177.300 0.016 0.000 1.183 9 P CA 1.415 64.522 63.100 0.011 0.000 0.761 9 P CB -0.258 31.447 31.700 0.009 0.000 0.785 10 G N 2.615 111.429 108.800 0.024 0.000 2.241 10 G HA2 -0.344 3.617 3.960 0.000 0.000 0.244 10 G HA3 -0.344 3.617 3.960 0.000 0.000 0.244 10 G C 0.816 175.742 174.900 0.043 0.000 0.998 10 G CA 0.260 45.381 45.100 0.035 0.000 0.621 10 G HN 0.569 nan 8.290 nan 0.000 0.519 11 L N 0.639 121.880 121.223 0.029 0.000 1.989 11 L HA 0.007 4.347 4.340 0.000 0.000 0.211 11 L C 2.867 179.769 176.870 0.054 0.000 1.071 11 L CA 3.246 58.103 54.840 0.029 0.000 0.749 11 L CB -0.560 41.504 42.059 0.009 0.000 0.890 11 L HN 0.414 nan 8.230 nan 0.000 0.431 12 T N -1.094 113.489 114.554 0.048 0.000 2.746 12 T HA -0.221 4.129 4.350 0.000 0.000 0.267 12 T C 1.644 176.390 174.700 0.077 0.000 1.039 12 T CA 1.885 64.019 62.100 0.057 0.000 1.142 12 T CB -0.206 68.687 68.868 0.042 0.000 0.866 12 T HN 0.444 nan 8.240 nan 0.000 0.444 13 E N 0.884 121.130 120.200 0.076 0.000 2.058 13 E HA -0.057 4.293 4.350 0.000 0.000 0.194 13 E C 2.112 178.797 176.600 0.142 0.000 0.997 13 E CA 0.823 57.279 56.400 0.093 0.000 0.801 13 E CB -0.588 29.160 29.700 0.080 0.000 0.746 13 E HN 0.294 nan 8.360 nan 0.000 0.450 14 L N 0.195 121.520 121.223 0.169 0.000 2.012 14 L HA -0.160 4.180 4.340 0.000 0.000 0.210 14 L C 2.139 179.215 176.870 0.343 0.000 1.073 14 L CA 1.607 56.620 54.840 0.288 0.000 0.748 14 L CB -0.878 41.327 42.059 0.244 0.000 0.891 14 L HN 0.212 nan 8.230 nan 0.000 0.431 15 L N -1.672 119.693 121.223 0.236 0.000 2.141 15 L HA -0.229 4.112 4.340 0.000 0.000 0.209 15 L C 2.472 179.469 176.870 0.211 0.000 1.094 15 L CA 1.027 56.010 54.840 0.239 0.000 0.763 15 L CB -0.438 41.710 42.059 0.147 0.000 0.908 15 L HN 0.375 nan 8.230 nan 0.000 0.437 16 Q N -0.329 119.557 119.800 0.144 0.000 2.137 16 Q HA -0.051 4.290 4.340 0.000 0.000 0.198 16 Q C 2.367 178.402 176.000 0.059 0.000 0.960 16 Q CA 1.098 56.953 55.803 0.087 0.000 0.847 16 Q CB -0.259 28.519 28.738 0.067 0.000 0.915 16 Q HN 0.545 nan 8.270 nan 0.000 0.448 17 G N 0.294 109.152 108.800 0.097 0.000 2.440 17 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 17 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 17 G C 1.204 176.013 174.900 -0.152 0.000 1.154 17 G CA 0.992 46.141 45.100 0.081 0.000 0.767 17 G HN 0.412 nan 8.290 nan 0.000 0.552 18 Y N 1.759 121.816 120.300 -0.406 0.000 2.181 18 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 18 Y C 2.989 178.693 175.900 -0.327 0.000 1.146 18 Y CA 2.143 59.763 58.100 -0.801 0.000 1.164 18 Y CB -0.403 37.750 38.460 -0.512 0.000 0.982 18 Y HN 0.174 nan 8.280 nan 0.000 0.515 19 T N -0.399 114.049 114.554 -0.176 0.000 2.777 19 T HA -0.190 4.160 4.350 0.000 0.000 0.266 19 T C 2.037 176.608 174.700 -0.215 0.000 1.040 19 T CA 1.494 63.481 62.100 -0.189 0.000 1.141 19 T CB -0.818 68.043 68.868 -0.012 0.000 0.868 19 T HN 0.292 nan 8.240 nan 0.000 0.444 20 V N 1.556 121.380 119.914 -0.150 0.000 2.407 20 V HA -0.126 3.994 4.120 0.000 0.000 0.248 20 V C 2.341 178.344 176.094 -0.153 0.000 1.055 20 V CA 1.739 63.970 62.300 -0.115 0.000 1.049 20 V CB -0.342 31.450 31.823 -0.052 0.000 0.662 20 V HN 0.369 nan 8.190 nan 0.000 0.455 21 E N -0.351 119.728 120.200 -0.201 0.000 2.216 21 E HA -0.058 4.292 4.350 0.000 0.000 0.192 21 E C 2.219 178.588 176.600 -0.385 0.000 0.988 21 E CA 1.087 57.386 56.400 -0.168 0.000 0.834 21 E CB -0.337 29.380 29.700 0.029 0.000 0.772 21 E HN 0.539 nan 8.360 nan 0.000 0.479 22 V N 1.624 121.235 119.914 -0.506 0.000 2.295 22 V HA -0.250 3.870 4.120 0.000 0.000 0.246 22 V C 2.478 178.344 176.094 -0.380 0.000 1.049 22 V CA 1.466 63.412 62.300 -0.590 0.000 1.024 22 V CB -0.560 30.931 31.823 -0.554 0.000 0.648 22 V HN 0.201 nan 8.190 nan 0.000 0.447 23 L N -0.499 120.565 121.223 -0.264 0.000 2.083 23 L HA -0.162 4.178 4.340 0.000 0.000 0.209 23 L C 2.738 179.510 176.870 -0.163 0.000 1.083 23 L CA 1.716 56.450 54.840 -0.177 0.000 0.752 23 L CB -0.671 41.313 42.059 -0.125 0.000 0.899 23 L HN 0.256 nan 8.230 nan 0.000 0.433 24 R N 0.381 120.781 120.500 -0.167 0.000 2.062 24 R HA -0.128 4.212 4.340 0.000 0.000 0.229 24 R C 2.054 178.263 176.300 -0.151 0.000 1.128 24 R CA 1.497 57.520 56.100 -0.128 0.000 0.960 24 R CB -0.025 30.221 30.300 -0.091 0.000 0.855 24 R HN 0.460 nan 8.270 nan 0.000 0.432 25 Q N 0.108 119.767 119.800 -0.234 0.000 2.408 25 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 25 Q C -0.397 175.436 176.000 -0.278 0.000 0.919 25 Q CA -0.039 55.611 55.803 -0.254 0.000 0.932 25 Q CB 0.549 29.084 28.738 -0.338 0.000 1.058 25 Q HN 0.314 nan 8.270 nan 0.000 0.517 26 Q N 1.584 121.205 119.800 -0.297 0.000 2.439 26 Q HA -0.157 4.183 4.340 0.000 0.000 0.361 26 Q C -2.308 173.545 176.000 -0.244 0.000 1.408 26 Q CA -0.120 55.540 55.803 -0.239 0.000 1.052 26 Q CB -1.248 27.401 28.738 -0.149 0.000 1.233 26 Q HN 0.321 nan 8.270 nan 0.000 0.347 27 P HA 0.078 nan 4.420 nan 0.000 0.274 27 P C -1.691 175.541 177.300 -0.114 0.000 1.231 27 P CA -1.200 61.746 63.100 -0.257 0.000 0.790 27 P CB 0.558 32.020 31.700 -0.397 0.000 0.951 28 P HA -0.003 nan 4.420 nan 0.000 0.223 28 P C -0.205 177.101 177.300 0.010 0.000 1.151 28 P CA 1.234 64.323 63.100 -0.018 0.000 0.787 28 P CB 0.357 32.056 31.700 -0.003 0.000 0.788 29 D N -1.202 119.222 120.400 0.041 0.000 2.788 29 D HA 0.227 4.867 4.640 0.000 0.000 0.247 29 D C 1.092 177.479 176.300 0.145 0.000 1.236 29 D CA -0.466 53.581 54.000 0.078 0.000 0.898 29 D CB 1.147 41.995 40.800 0.080 0.000 1.401 29 D HN -0.287 nan 8.370 nan 0.000 0.549 30 L N 2.622 123.934 121.223 0.149 0.000 2.131 30 L HA -0.092 4.248 4.340 0.000 0.000 0.210 30 L C 1.943 179.001 176.870 0.313 0.000 1.092 30 L CA 0.685 55.676 54.840 0.252 0.000 0.759 30 L CB -0.218 41.967 42.059 0.210 0.000 0.903 30 L HN 0.432 nan 8.230 nan 0.000 0.435 31 V N -0.616 119.417 119.914 0.198 0.000 2.346 31 V HA -0.225 3.895 4.120 0.000 0.000 0.244 31 V C 2.077 178.269 176.094 0.163 0.000 1.037 31 V CA 1.646 64.038 62.300 0.154 0.000 1.029 31 V CB -0.418 31.462 31.823 0.095 0.000 0.663 31 V HN 0.354 nan 8.190 nan 0.000 0.454 32 D N -0.189 120.308 120.400 0.161 0.000 2.104 32 D HA -0.205 4.435 4.640 0.000 0.000 0.194 32 D C 1.864 178.290 176.300 0.209 0.000 0.994 32 D CA 1.436 55.529 54.000 0.154 0.000 0.830 32 D CB -0.333 40.551 40.800 0.140 0.000 0.959 32 D HN 0.414 nan 8.370 nan 0.000 0.452 33 F N 1.290 121.322 119.950 0.137 0.000 2.171 33 F HA -0.085 4.442 4.527 0.000 0.000 0.300 33 F C 2.146 178.126 175.800 0.299 0.000 1.090 33 F CA 1.207 59.311 58.000 0.174 0.000 1.293 33 F CB -0.340 38.731 39.000 0.118 0.000 1.013 33 F HN -0.066 nan 8.300 nan 0.000 0.486 34 A N -0.129 122.875 122.820 0.307 0.000 1.883 34 A HA -0.173 4.147 4.320 0.000 0.000 0.217 34 A C 2.339 180.018 177.584 0.158 0.000 1.186 34 A CA 2.262 54.397 52.037 0.164 0.000 0.624 34 A CB -1.408 17.633 19.000 0.068 0.000 0.822 34 A HN 0.244 nan 8.150 nan 0.000 0.444 35 V N 0.040 120.022 119.914 0.113 0.000 2.295 35 V HA -0.259 3.861 4.120 0.000 0.000 0.246 35 V C 2.615 178.729 176.094 0.033 0.000 1.049 35 V CA 2.502 64.854 62.300 0.087 0.000 1.024 35 V CB -0.823 31.037 31.823 0.062 0.000 0.648 35 V HN 0.754 nan 8.190 nan 0.000 0.447 36 E N -0.029 120.160 120.200 -0.018 0.000 2.038 36 E HA -0.289 4.061 4.350 0.000 0.000 0.195 36 E C 2.115 178.600 176.600 -0.190 0.000 1.000 36 E CA 2.089 58.442 56.400 -0.077 0.000 0.803 36 E CB -0.618 29.063 29.700 -0.032 0.000 0.750 36 E HN 0.653 nan 8.360 nan 0.000 0.448 37 Y N -0.447 119.525 120.300 -0.548 0.000 2.145 37 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 37 Y C 1.778 177.433 175.900 -0.408 0.000 1.145 37 Y CA 2.046 59.751 58.100 -0.658 0.000 1.148 37 Y CB -0.428 37.399 38.460 -1.055 0.000 0.981 37 Y HN 0.099 nan 8.280 nan 0.000 0.507 38 F N -0.413 119.454 119.950 -0.138 0.000 2.367 38 F HA -0.101 4.426 4.527 0.000 0.000 0.298 38 F C 2.419 178.116 175.800 -0.173 0.000 1.094 38 F CA 1.556 59.462 58.000 -0.157 0.000 1.409 38 F CB -1.048 37.933 39.000 -0.031 0.000 1.064 38 F HN -0.053 nan 8.300 nan 0.000 0.528 39 T N 0.042 114.604 114.554 0.012 0.000 2.674 39 T HA -0.155 4.195 4.350 0.000 0.000 0.265 39 T C 2.204 176.853 174.700 -0.086 0.000 1.039 39 T CA 1.153 63.237 62.100 -0.027 0.000 1.150 39 T CB -0.100 68.754 68.868 -0.022 0.000 0.864 39 T HN -0.000 nan 8.240 nan 0.000 0.427 40 R N 0.843 121.251 120.500 -0.153 0.000 2.081 40 R HA 0.052 4.392 4.340 0.000 0.000 0.235 40 R C 2.360 178.534 176.300 -0.210 0.000 1.131 40 R CA 0.786 56.782 56.100 -0.172 0.000 0.960 40 R CB -1.400 28.786 30.300 -0.190 0.000 0.856 40 R HN 0.312 nan 8.270 nan 0.000 0.436 41 L N 1.306 122.327 121.223 -0.337 0.000 2.012 41 L HA -0.138 4.202 4.340 0.000 0.000 0.210 41 L C 2.575 179.383 176.870 -0.103 0.000 1.073 41 L CA 1.824 56.498 54.840 -0.276 0.000 0.748 41 L CB -0.425 41.405 42.059 -0.383 0.000 0.891 41 L HN 0.067 nan 8.230 nan 0.000 0.431 42 R N -0.672 119.793 120.500 -0.057 0.000 2.096 42 R HA -0.206 4.134 4.340 0.000 0.000 0.235 42 R C 2.313 178.598 176.300 -0.024 0.000 1.127 42 R CA 1.679 57.769 56.100 -0.017 0.000 0.968 42 R CB -0.260 30.037 30.300 -0.004 0.000 0.861 42 R HN 0.629 nan 8.270 nan 0.000 0.440 43 E N -0.126 120.048 120.200 -0.044 0.000 2.072 43 E HA -0.160 4.190 4.350 0.000 0.000 0.190 43 E C 1.782 178.361 176.600 -0.035 0.000 0.982 43 E CA 1.000 57.376 56.400 -0.041 0.000 0.803 43 E CB -0.105 29.565 29.700 -0.051 0.000 0.755 43 E HN 0.437 nan 8.360 nan 0.000 0.453 44 A N 1.917 124.708 122.820 -0.050 0.000 1.883 44 A HA -0.241 4.079 4.320 0.000 0.000 0.217 44 A C 2.259 179.837 177.584 -0.011 0.000 1.186 44 A CA 1.776 53.791 52.037 -0.037 0.000 0.624 44 A CB -0.694 18.270 19.000 -0.061 0.000 0.822 44 A HN 0.280 nan 8.150 nan 0.000 0.444 45 R N -0.682 119.813 120.500 -0.007 0.000 2.091 45 R HA -0.153 4.187 4.340 0.000 0.000 0.238 45 R C 2.472 178.801 176.300 0.048 0.000 1.136 45 R CA 1.700 57.810 56.100 0.017 0.000 0.959 45 R CB -0.305 30.005 30.300 0.017 0.000 0.856 45 R HN 0.548 nan 8.270 nan 0.000 0.437 46 R N -0.353 120.175 120.500 0.046 0.000 2.081 46 R HA -0.104 4.236 4.340 0.000 0.000 0.235 46 R C 2.218 178.597 176.300 0.131 0.000 1.131 46 R CA 1.672 57.828 56.100 0.094 0.000 0.960 46 R CB -0.610 29.699 30.300 0.015 0.000 0.856 46 R HN 0.430 nan 8.270 nan 0.000 0.436 47 G N 1.180 110.014 108.800 0.057 0.000 2.476 47 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 47 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 47 G C 1.462 176.438 174.900 0.128 0.000 1.164 47 G CA 0.843 45.988 45.100 0.075 0.000 0.768 47 G HN 0.254 nan 8.290 nan 0.000 0.560 48 L N 0.562 121.836 121.223 0.084 0.000 2.083 48 L HA 0.014 4.354 4.340 0.000 0.000 0.209 48 L C 3.386 180.322 176.870 0.111 0.000 1.083 48 L CA 1.611 56.494 54.840 0.071 0.000 0.752 48 L CB -0.597 41.476 42.059 0.024 0.000 0.899 48 L HN 0.465 nan 8.230 nan 0.000 0.433 49 E N -0.819 119.453 120.200 0.120 0.000 2.216 49 E HA -0.204 4.146 4.350 0.000 0.000 0.192 49 E C 1.733 178.343 176.600 0.016 0.000 0.988 49 E CA 1.082 57.525 56.400 0.072 0.000 0.834 49 E CB -0.736 29.004 29.700 0.066 0.000 0.772 49 E HN 0.615 nan 8.360 nan 0.000 0.479 50 H N -1.995 117.106 119.070 0.052 0.000 2.548 50 H HA 0.212 4.768 4.556 0.000 0.000 0.265 50 H C 1.727 177.082 175.328 0.046 0.000 0.969 50 H CA 0.840 56.910 56.048 0.037 0.000 1.155 50 H CB 0.193 29.969 29.762 0.023 0.000 1.394 50 H HN 0.641 nan 8.280 nan 0.000 0.570 51 H N -0.940 118.178 119.070 0.080 0.000 2.317 51 H HA 0.117 4.673 4.556 0.000 0.000 0.304 51 H C 0.935 176.271 175.328 0.015 0.000 1.067 51 H CA 1.689 57.763 56.048 0.043 0.000 1.352 51 H CB 0.411 30.193 29.762 0.034 0.000 1.398 51 H HN 0.512 nan 8.280 nan 0.000 0.510 52 H N 0.000 119.157 119.070 0.145 0.000 2.539 52 H HA 0.000 4.556 4.556 0.000 0.000 0.296 52 H CA 0.000 nan 56.048 nan 0.000 1.023 52 H CB 0.000 nan 29.762 nan 0.000 1.292 52 H HN 0.000 nan 8.280 nan 0.000 0.496