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 3cs5_1_B DATA FIRST_RESID 12 DATA SEQUENCE VEQQFDLQKY RQQVRDISRE DLEDLFIEVV RQKMAHENIF KGMIRQGS 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.251 176.094 0.261 0.000 1.182 12 V CA 0.000 62.357 62.300 0.094 0.000 1.235 12 V CB 0.000 31.949 31.823 0.210 0.000 1.184 13 E N 0.814 121.239 120.200 0.374 0.000 2.130 13 E HA -0.296 4.053 4.350 -0.001 0.000 0.196 13 E C 2.015 178.780 176.600 0.275 0.000 0.998 13 E CA 2.511 59.158 56.400 0.412 0.000 0.806 13 E CB -0.094 29.691 29.700 0.143 0.000 0.738 13 E HN 0.782 nan 8.360 nan 0.000 0.459 14 Q N 0.127 119.996 119.800 0.114 0.000 1.993 14 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 14 Q C 2.412 178.408 176.000 -0.006 0.000 0.984 14 Q CA 1.800 57.614 55.803 0.019 0.000 0.837 14 Q CB -0.325 28.395 28.738 -0.030 0.000 0.902 14 Q HN 0.473 nan 8.270 nan 0.000 0.423 15 Q N 0.231 120.001 119.800 -0.050 0.000 2.096 15 Q HA -0.214 4.125 4.340 -0.001 0.000 0.208 15 Q C 2.017 177.950 176.000 -0.112 0.000 0.993 15 Q CA 1.718 57.440 55.803 -0.135 0.000 0.862 15 Q CB -0.481 28.104 28.738 -0.255 0.000 0.915 15 Q HN 0.323 nan 8.270 nan 0.000 0.416 16 F N 1.192 121.136 119.950 -0.010 0.000 2.065 16 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 16 F C 2.116 177.935 175.800 0.030 0.000 1.112 16 F CA 1.496 59.502 58.000 0.011 0.000 1.212 16 F CB -0.317 38.691 39.000 0.014 0.000 0.975 16 F HN 0.089 nan 8.300 nan 0.000 0.476 17 D N 0.335 120.854 120.400 0.198 0.000 2.088 17 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 17 D C 2.274 178.592 176.300 0.030 0.000 0.992 17 D CA 1.537 55.604 54.000 0.111 0.000 0.831 17 D CB -0.490 40.280 40.800 -0.050 0.000 0.973 17 D HN 0.125 nan 8.370 nan 0.000 0.447 18 L N -0.009 121.142 121.223 -0.120 0.000 2.089 18 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 18 L C 2.481 179.387 176.870 0.060 0.000 1.079 18 L CA 1.402 56.168 54.840 -0.123 0.000 0.758 18 L CB -0.786 41.213 42.059 -0.100 0.000 0.891 18 L HN 0.130 nan 8.230 nan 0.000 0.433 19 Q N 0.728 120.575 119.800 0.078 0.000 2.124 19 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 19 Q C 2.182 178.277 176.000 0.159 0.000 0.977 19 Q CA 1.631 57.492 55.803 0.097 0.000 0.850 19 Q CB 0.007 28.785 28.738 0.068 0.000 0.901 19 Q HN 0.614 nan 8.270 nan 0.000 0.429 20 K N -0.891 119.657 120.400 0.247 0.000 2.366 20 K HA -0.092 4.227 4.320 -0.001 0.000 0.198 20 K C 1.098 177.828 176.600 0.216 0.000 1.044 20 K CA 0.881 57.303 56.287 0.224 0.000 0.973 20 K CB 0.078 32.715 32.500 0.230 0.000 0.767 20 K HN 0.167 nan 8.250 nan 0.000 0.475 21 Y N 1.444 121.765 120.300 0.035 0.000 2.448 21 Y HA 0.068 4.619 4.550 0.000 0.000 0.289 21 Y C 1.798 177.715 175.900 0.028 0.000 1.114 21 Y CA 0.257 58.376 58.100 0.032 0.000 1.235 21 Y CB 0.111 38.592 38.460 0.034 0.000 1.045 21 Y HN 0.003 nan 8.280 nan 0.000 0.554 22 R N -0.624 119.988 120.500 0.186 0.000 2.223 22 R HA 0.047 4.387 4.340 -0.001 0.000 0.198 22 R C 1.855 178.197 176.300 0.070 0.000 0.984 22 R CA 0.350 56.511 56.100 0.101 0.000 1.018 22 R CB -0.375 29.970 30.300 0.075 0.000 0.945 22 R HN 0.225 nan 8.270 nan 0.000 0.479 23 Q N 1.418 121.265 119.800 0.078 0.000 2.061 23 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 23 Q C 1.707 177.724 176.000 0.029 0.000 0.984 23 Q CA 1.982 57.816 55.803 0.052 0.000 0.846 23 Q CB 0.050 28.824 28.738 0.060 0.000 0.902 23 Q HN 0.529 nan 8.270 nan 0.000 0.421 24 Q N -0.520 119.291 119.800 0.018 0.000 1.822 24 Q HA -0.108 4.231 4.340 -0.001 0.000 0.251 24 Q C 2.182 178.189 176.000 0.012 0.000 0.969 24 Q CA 1.150 56.947 55.803 -0.011 0.000 0.875 24 Q CB -0.481 28.215 28.738 -0.070 0.000 0.917 24 Q HN 0.110 nan 8.270 nan 0.000 0.428 25 V N 1.214 121.146 119.914 0.030 0.000 2.285 25 V HA -0.461 3.659 4.120 -0.001 0.000 0.259 25 V C 2.283 178.391 176.094 0.022 0.000 1.088 25 V CA 2.541 64.863 62.300 0.036 0.000 1.098 25 V CB -0.641 31.220 31.823 0.064 0.000 0.738 25 V HN 0.431 nan 8.190 nan 0.000 0.461 26 R N -1.003 119.511 120.500 0.023 0.000 2.246 26 R HA -0.289 4.051 4.340 -0.001 0.000 0.266 26 R C 1.744 178.048 176.300 0.008 0.000 1.163 26 R CA 2.318 58.427 56.100 0.014 0.000 0.992 26 R CB -0.411 29.898 30.300 0.014 0.000 0.895 26 R HN 0.601 nan 8.270 nan 0.000 0.465 27 D N -0.766 119.637 120.400 0.006 0.000 2.349 27 D HA 0.135 4.774 4.640 -0.001 0.000 0.215 27 D C 0.767 177.067 176.300 0.000 0.000 1.016 27 D CA 0.287 54.288 54.000 0.001 0.000 0.870 27 D CB 0.276 41.074 40.800 -0.003 0.000 0.917 27 D HN 0.197 nan 8.370 nan 0.000 0.524 28 I N -0.496 120.076 120.570 0.003 0.000 3.747 28 I HA 0.222 4.391 4.170 -0.001 0.000 0.250 28 I C 0.712 176.832 176.117 0.004 0.000 1.364 28 I CA -0.613 60.690 61.300 0.005 0.000 0.808 28 I CB 0.642 38.650 38.000 0.012 0.000 1.706 28 I HN -0.160 nan 8.210 nan 0.000 0.795 29 S N -0.477 115.227 115.700 0.007 0.000 2.541 29 S HA 0.429 4.898 4.470 -0.001 0.000 0.271 29 S C 0.236 174.839 174.600 0.006 0.000 1.133 29 S CA -0.868 57.335 58.200 0.004 0.000 0.876 29 S CB 2.149 65.352 63.200 0.004 0.000 1.105 29 S HN 0.537 nan 8.310 nan 0.000 0.470 30 R N 1.478 121.978 120.500 0.000 0.000 2.165 30 R HA -0.178 4.161 4.340 -0.001 0.000 0.254 30 R C 1.762 178.067 176.300 0.008 0.000 1.153 30 R CA 2.685 58.784 56.100 -0.003 0.000 0.971 30 R CB -0.365 29.932 30.300 -0.005 0.000 0.878 30 R HN 0.850 nan 8.270 nan 0.000 0.449 31 E N -1.114 119.094 120.200 0.014 0.000 2.276 31 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 31 E C 1.040 177.660 176.600 0.033 0.000 0.983 31 E CA 0.548 56.963 56.400 0.024 0.000 0.861 31 E CB 0.293 30.005 29.700 0.019 0.000 0.817 31 E HN 0.242 nan 8.360 nan 0.000 0.485 32 D N -0.045 120.370 120.400 0.026 0.000 2.269 32 D HA -0.040 4.599 4.640 -0.001 0.000 0.208 32 D C 1.381 177.709 176.300 0.046 0.000 0.963 32 D CA 0.688 54.706 54.000 0.030 0.000 0.864 32 D CB 0.281 41.092 40.800 0.018 0.000 0.936 32 D HN 0.133 nan 8.370 nan 0.000 0.505 33 L N -0.319 120.935 121.223 0.052 0.000 2.354 33 L HA 0.116 4.455 4.340 -0.001 0.000 0.212 33 L C 2.116 179.065 176.870 0.131 0.000 1.091 33 L CA 0.332 55.221 54.840 0.082 0.000 0.828 33 L CB -0.078 42.011 42.059 0.051 0.000 0.973 33 L HN -0.128 nan 8.230 nan 0.000 0.461 34 E N 0.800 121.056 120.200 0.093 0.000 2.021 34 E HA -0.257 4.093 4.350 -0.001 0.000 0.200 34 E C 1.730 178.428 176.600 0.164 0.000 1.015 34 E CA 2.058 58.534 56.400 0.127 0.000 0.824 34 E CB 0.043 29.787 29.700 0.073 0.000 0.762 34 E HN 0.409 nan 8.360 nan 0.000 0.454 35 D N 0.267 120.727 120.400 0.100 0.000 2.123 35 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 35 D C 2.060 178.406 176.300 0.075 0.000 0.992 35 D CA 0.850 54.894 54.000 0.073 0.000 0.833 35 D CB -0.270 40.557 40.800 0.045 0.000 0.954 35 D HN 0.222 nan 8.370 nan 0.000 0.455 36 L N -0.318 120.961 121.223 0.094 0.000 2.191 36 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 36 L C 2.322 179.266 176.870 0.123 0.000 1.103 36 L CA 0.730 55.627 54.840 0.094 0.000 0.769 36 L CB -0.396 41.723 42.059 0.100 0.000 0.908 36 L HN -0.022 nan 8.230 nan 0.000 0.438 37 F N 1.503 121.467 119.950 0.024 0.000 2.179 37 F HA -0.103 4.423 4.527 -0.002 0.000 0.292 37 F C 2.448 178.257 175.800 0.016 0.000 1.089 37 F CA 1.197 59.210 58.000 0.022 0.000 1.295 37 F CB -0.135 38.876 39.000 0.019 0.000 1.041 37 F HN -0.019 nan 8.300 nan 0.000 0.487 38 I N -1.030 119.555 120.570 0.026 0.000 2.264 38 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 38 I C 1.724 177.758 176.117 -0.139 0.000 1.111 38 I CA 1.952 63.205 61.300 -0.079 0.000 1.382 38 I CB -0.836 37.183 38.000 0.032 0.000 1.060 38 I HN 0.226 nan 8.210 nan 0.000 0.418 39 E N 1.431 121.582 120.200 -0.081 0.000 2.150 39 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 39 E C 2.518 179.041 176.600 -0.128 0.000 0.985 39 E CA 1.593 57.947 56.400 -0.076 0.000 0.814 39 E CB -0.246 29.439 29.700 -0.024 0.000 0.752 39 E HN 0.688 nan 8.360 nan 0.000 0.466 40 V N -0.408 119.391 119.914 -0.191 0.000 2.215 40 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 40 V C 2.109 178.061 176.094 -0.235 0.000 1.054 40 V CA 2.076 64.240 62.300 -0.227 0.000 1.012 40 V CB -0.990 30.589 31.823 -0.406 0.000 0.639 40 V HN 0.109 nan 8.190 nan 0.000 0.448 41 V N 0.276 119.988 119.914 -0.337 0.000 2.970 41 V HA -0.032 4.087 4.120 -0.001 0.000 0.260 41 V C 2.890 178.885 176.094 -0.165 0.000 1.100 41 V CA 1.814 63.972 62.300 -0.236 0.000 1.122 41 V CB -1.053 30.614 31.823 -0.259 0.000 0.721 41 V HN 0.517 nan 8.190 nan 0.000 0.483 42 R N -0.701 119.702 120.500 -0.162 0.000 2.307 42 R HA -0.042 4.297 4.340 -0.001 0.000 0.199 42 R C 1.971 178.184 176.300 -0.146 0.000 1.000 42 R CA 0.827 56.854 56.100 -0.122 0.000 1.023 42 R CB 0.176 30.420 30.300 -0.094 0.000 0.908 42 R HN 0.585 nan 8.270 nan 0.000 0.473 43 Q N -0.624 119.061 119.800 -0.192 0.000 2.548 43 Q HA 0.041 4.380 4.340 -0.001 0.000 0.230 43 Q C 1.132 176.854 176.000 -0.463 0.000 0.899 43 Q CA 0.263 55.866 55.803 -0.333 0.000 0.936 43 Q CB 0.551 29.103 28.738 -0.310 0.000 1.114 43 Q HN -0.085 nan 8.270 nan 0.000 0.606 44 K N -0.038 120.225 120.400 -0.227 0.000 2.515 44 K HA -0.011 4.308 4.320 -0.001 0.000 0.196 44 K C 1.567 178.156 176.600 -0.018 0.000 1.038 44 K CA 0.695 56.961 56.287 -0.036 0.000 0.967 44 K CB 0.225 32.752 32.500 0.045 0.000 0.780 44 K HN 0.220 nan 8.250 nan 0.000 0.483 45 M N -0.655 118.900 119.600 -0.075 0.000 2.236 45 M HA 0.070 4.549 4.480 -0.001 0.000 0.266 45 M C 2.152 178.437 176.300 -0.025 0.000 1.070 45 M CA 1.129 56.409 55.300 -0.033 0.000 1.137 45 M CB -0.831 31.741 32.600 -0.046 0.000 1.378 45 M HN 0.146 nan 8.290 nan 0.000 0.426 46 A N -0.897 121.865 122.820 -0.097 0.000 2.015 46 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 46 A C 1.682 179.272 177.584 0.010 0.000 1.163 46 A CA 1.270 53.258 52.037 -0.082 0.000 0.646 46 A CB -1.173 17.727 19.000 -0.165 0.000 0.806 46 A HN 0.627 nan 8.150 nan 0.000 0.448 47 H N -1.087 117.997 119.070 0.023 0.000 2.547 47 H HA 0.096 4.652 4.556 -0.001 0.000 0.266 47 H C 1.458 176.842 175.328 0.094 0.000 0.988 47 H CA 0.701 56.766 56.048 0.027 0.000 1.147 47 H CB 0.329 30.073 29.762 -0.030 0.000 1.365 47 H HN 0.669 nan 8.280 nan 0.000 0.589 48 E N -0.242 120.084 120.200 0.210 0.000 2.256 48 E HA -0.006 4.343 4.350 -0.001 0.000 0.198 48 E C 1.549 178.253 176.600 0.173 0.000 0.908 48 E CA -0.052 56.492 56.400 0.240 0.000 0.915 48 E CB 0.391 30.183 29.700 0.154 0.000 0.890 48 E HN 0.377 nan 8.360 nan 0.000 0.484 49 N N 1.494 120.255 118.700 0.101 0.000 2.142 49 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 49 N C 1.561 177.115 175.510 0.073 0.000 1.023 49 N CA 0.835 53.921 53.050 0.059 0.000 0.852 49 N CB 0.106 38.611 38.487 0.030 0.000 0.998 49 N HN 0.093 nan 8.380 nan 0.000 0.424 50 I N 0.475 121.112 120.570 0.112 0.000 3.334 50 I HA -0.060 4.110 4.170 -0.001 0.000 0.282 50 I C 0.906 177.142 176.117 0.199 0.000 1.313 50 I CA 0.468 61.844 61.300 0.126 0.000 1.396 50 I CB -0.772 37.308 38.000 0.134 0.000 1.054 50 I HN -0.057 nan 8.210 nan 0.000 0.495 51 F N 0.042 120.014 119.950 0.037 0.000 2.682 51 F HA 0.203 4.730 4.527 -0.001 0.000 0.308 51 F C 1.841 177.651 175.800 0.016 0.000 1.093 51 F CA 0.182 58.197 58.000 0.025 0.000 1.244 51 F CB 0.086 39.104 39.000 0.030 0.000 1.052 51 F HN -0.159 nan 8.300 nan 0.000 0.573 52 K N -0.878 119.468 120.400 -0.090 0.000 2.354 52 K HA 0.271 4.591 4.320 -0.001 0.000 0.194 52 K C 2.107 178.635 176.600 -0.121 0.000 1.045 52 K CA 0.640 56.834 56.287 -0.154 0.000 1.026 52 K CB 0.076 32.545 32.500 -0.053 0.000 0.866 52 K HN 0.266 nan 8.250 nan 0.000 0.530 53 G N 0.583 109.343 108.800 -0.067 0.000 2.408 53 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.213 53 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.213 53 G C 1.342 176.204 174.900 -0.063 0.000 1.177 53 G CA 0.149 45.221 45.100 -0.046 0.000 0.802 53 G HN 0.025 nan 8.290 nan 0.000 0.533 54 M N 1.140 120.705 119.600 -0.059 0.000 2.346 54 M HA 0.037 4.516 4.480 -0.001 0.000 0.263 54 M C 2.431 178.657 176.300 -0.123 0.000 1.064 54 M CA 0.783 56.052 55.300 -0.052 0.000 1.083 54 M CB -0.727 31.887 32.600 0.023 0.000 1.399 54 M HN 0.564 nan 8.290 nan 0.000 0.435 55 I N -3.001 117.431 120.570 -0.230 0.000 3.783 55 I HA -0.006 4.164 4.170 -0.001 0.000 0.310 55 I C 2.078 178.115 176.117 -0.133 0.000 1.274 55 I CA 0.346 61.517 61.300 -0.216 0.000 1.294 55 I CB -0.203 37.598 38.000 -0.332 0.000 1.051 55 I HN 0.033 nan 8.210 nan 0.000 0.435 56 R N 1.035 121.468 120.500 -0.112 0.000 2.170 56 R HA -0.153 4.186 4.340 -0.001 0.000 0.242 56 R C 1.496 177.765 176.300 -0.052 0.000 1.145 56 R CA 1.372 57.428 56.100 -0.072 0.000 0.984 56 R CB -0.235 30.032 30.300 -0.055 0.000 0.869 56 R HN 0.473 nan 8.270 nan 0.000 0.455 57 Q N -0.617 119.154 119.800 -0.048 0.000 2.265 57 Q HA 0.069 4.409 4.340 -0.001 0.000 0.217 57 Q C 0.259 176.241 176.000 -0.031 0.000 0.916 57 Q CA 0.007 55.791 55.803 -0.032 0.000 0.948 57 Q CB 0.674 29.398 28.738 -0.024 0.000 1.020 57 Q HN 0.285 nan 8.270 nan 0.000 0.462 58 G N 0.259 109.036 108.800 -0.038 0.000 3.455 58 G HA2 0.174 4.133 3.960 -0.001 0.000 0.250 58 G HA3 0.174 4.133 3.960 -0.001 0.000 0.250 58 G C -0.181 174.705 174.900 -0.024 0.000 1.071 58 G CA 0.081 45.162 45.100 -0.032 0.000 1.812 58 G HN 0.301 nan 8.290 nan 0.000 0.643 59 S N 0.000 115.688 115.700 -0.020 0.000 2.498 59 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 59 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 59 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517