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 1wjc_1_B DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKG 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 1 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 1 F C 0.000 175.777 175.800 -0.039 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 2 L N -1.025 120.316 121.223 0.196 0.000 2.156 2 L HA -0.295 4.080 4.340 0.058 0.000 0.208 2 L C 1.090 177.975 176.870 0.024 0.000 1.095 2 L CA 2.737 57.623 54.840 0.076 0.000 0.770 2 L CB -0.883 41.211 42.059 0.058 0.000 0.914 2 L HN -0.044 8.341 8.230 0.258 0.000 0.439 3 D N 0.038 120.456 120.400 0.030 0.000 2.077 3 D HA -0.147 4.495 4.640 0.004 0.000 0.193 3 D C 2.127 178.403 176.300 -0.041 0.000 0.989 3 D CA 3.405 57.407 54.000 0.003 0.000 0.831 3 D CB -0.976 39.836 40.800 0.019 0.000 0.979 3 D HN 0.162 8.570 8.370 0.065 0.000 0.449 4 G N -0.429 108.330 108.800 -0.067 0.000 2.440 4 G HA2 -0.190 3.701 3.960 -0.116 0.000 0.218 4 G HA3 -0.190 3.678 3.960 -0.154 0.000 0.218 4 G C 1.560 176.279 174.900 -0.300 0.000 1.154 4 G CA 1.887 46.891 45.100 -0.159 0.000 0.767 4 G HN 0.103 8.365 8.290 -0.047 0.000 0.552 5 I N 1.827 122.277 120.570 -0.200 0.000 2.208 5 I HA -0.601 3.403 4.170 -0.277 0.000 0.245 5 I C 1.178 177.195 176.117 -0.166 0.000 1.097 5 I CA 3.833 65.017 61.300 -0.194 0.000 1.363 5 I CB -0.216 37.736 38.000 -0.080 0.000 1.051 5 I HN -0.504 7.632 8.210 -0.123 0.000 0.413 6 D N 0.605 120.942 120.400 -0.105 0.000 2.116 6 D HA -0.310 4.299 4.640 -0.052 0.000 0.193 6 D C 2.382 178.636 176.300 -0.077 0.000 0.998 6 D CA 3.619 57.580 54.000 -0.066 0.000 0.836 6 D CB -0.191 40.590 40.800 -0.032 0.000 0.951 6 D HN -0.111 8.203 8.370 -0.083 0.007 0.449 7 K N -1.004 119.330 120.400 -0.111 0.000 2.001 7 K HA -0.274 4.061 4.320 0.025 0.000 0.208 7 K C 2.387 178.910 176.600 -0.129 0.000 1.048 7 K CA 3.233 59.488 56.287 -0.053 0.000 0.932 7 K CB 0.156 32.679 32.500 0.038 0.000 0.715 7 K HN -0.804 7.369 8.250 -0.132 -0.002 0.437 8 A N -1.101 121.385 122.820 -0.557 0.000 1.972 8 A HA -0.279 3.863 4.320 -0.297 0.000 0.219 8 A C 1.967 179.498 177.584 -0.089 0.000 1.169 8 A CA 2.954 54.658 52.037 -0.555 0.000 0.635 8 A CB -0.961 17.477 19.000 -0.935 0.000 0.810 8 A HN 0.225 7.941 8.150 -0.723 0.000 0.446 9 Q N -1.015 118.730 119.800 -0.092 0.000 2.084 9 Q HA -0.424 3.929 4.340 0.022 0.000 0.202 9 Q C 1.918 177.944 176.000 0.043 0.000 0.978 9 Q CA 3.728 59.526 55.803 -0.008 0.000 0.844 9 Q CB -0.074 28.639 28.738 -0.041 0.000 0.898 9 Q HN 0.836 8.871 8.270 -0.158 0.140 0.426 10 E N -0.102 120.116 120.200 0.030 0.000 2.077 10 E HA -0.378 3.978 4.350 0.009 0.000 0.193 10 E C 2.139 178.782 176.600 0.072 0.000 0.989 10 E CA 3.124 59.547 56.400 0.038 0.000 0.800 10 E CB -0.353 29.373 29.700 0.044 0.000 0.746 10 E HN -0.525 7.757 8.360 0.007 0.082 0.452 11 E N -1.005 119.291 120.200 0.159 0.000 2.077 11 E HA -0.353 4.168 4.350 0.284 0.000 0.193 11 E C 2.064 178.784 176.600 0.199 0.000 0.989 11 E CA 2.579 59.131 56.400 0.254 0.000 0.800 11 E CB -0.320 29.596 29.700 0.360 0.000 0.746 11 E HN -0.696 7.684 8.360 0.162 0.077 0.452 12 H N 1.199 120.316 119.070 0.078 0.000 2.321 12 H HA -0.291 4.316 4.556 0.085 0.000 0.300 12 H C 2.062 177.275 175.328 -0.192 0.000 1.087 12 H CA 3.467 59.521 56.048 0.011 0.000 1.319 12 H CB 0.350 30.113 29.762 0.002 0.000 1.379 12 H HN -0.061 8.267 8.280 0.228 0.089 0.501 13 E N -1.639 118.553 120.200 -0.013 0.000 2.085 13 E HA -0.367 3.752 4.350 -0.385 0.000 0.194 13 E C 1.408 177.778 176.600 -0.385 0.000 0.994 13 E CA 2.540 58.797 56.400 -0.238 0.000 0.801 13 E CB -0.085 29.547 29.700 -0.113 0.000 0.743 13 E HN -0.362 8.046 8.360 0.081 0.000 0.453 14 K N -4.200 115.975 120.400 -0.374 0.000 2.097 14 K HA -0.241 3.743 4.320 -0.560 0.000 0.206 14 K C 1.869 177.848 176.600 -1.035 0.000 1.049 14 K CA 2.443 58.274 56.287 -0.760 0.000 0.933 14 K CB 0.550 32.455 32.500 -0.992 0.000 0.717 14 K HN -0.421 7.685 8.250 -0.226 0.007 0.442 15 Y N -7.732 112.492 120.300 -0.126 0.000 2.610 15 Y HA 0.081 4.630 4.550 -0.001 0.000 0.254 15 Y C -0.843 175.010 175.900 -0.079 0.000 1.110 15 Y CA -0.571 57.489 58.100 -0.068 0.000 1.238 15 Y CB 0.617 39.041 38.460 -0.060 0.000 1.322 15 Y HN -0.688 7.439 8.280 -0.255 0.000 0.547 16 H N -1.706 117.231 119.070 -0.223 0.000 2.713 16 H HA -0.384 3.382 4.556 -1.406 -0.054 0.311 16 H C -1.005 174.072 175.328 -0.419 0.000 1.175 16 H CA 1.237 56.961 56.048 -0.541 0.000 1.143 16 H CB -2.147 27.546 29.762 -0.115 0.000 1.434 16 H HN 0.690 8.576 8.280 -0.472 0.111 0.418 17 S N -2.761 112.781 115.700 -0.263 0.000 2.576 17 S HA -0.232 4.220 4.470 -0.031 0.000 0.272 17 S C -0.577 173.997 174.600 -0.043 0.000 1.352 17 S CA 0.141 58.291 58.200 -0.082 0.000 1.021 17 S CB 1.158 64.341 63.200 -0.029 0.000 0.887 17 S HN -0.172 7.959 8.310 -0.287 0.006 0.542 18 N N 1.617 120.302 118.700 -0.025 0.000 2.399 18 N HA -0.018 4.791 4.740 0.115 0.000 0.250 18 N C 1.396 176.906 175.510 -0.000 0.000 1.272 18 N CA -0.515 52.531 53.050 -0.007 0.000 0.928 18 N CB 0.568 38.969 38.487 -0.143 0.000 1.158 18 N HN 0.213 8.558 8.380 -0.058 0.000 0.463 19 W N 0.530 121.896 121.300 0.109 0.000 2.364 19 W HA -0.195 4.543 4.660 0.131 0.000 0.281 19 W C 0.577 177.143 176.519 0.080 0.000 1.219 19 W CA 3.060 60.467 57.345 0.104 0.000 1.220 19 W CB -0.838 28.672 29.460 0.084 0.000 1.127 19 W HN 0.502 8.870 8.180 0.314 0.000 0.556 20 R N -0.253 119.581 120.500 -1.108 0.000 2.073 20 R HA -0.424 3.209 4.340 -1.178 0.000 0.234 20 R C 2.352 178.446 176.300 -0.342 0.000 1.134 20 R CA 3.626 59.105 56.100 -1.035 0.000 0.952 20 R CB -0.722 28.939 30.300 -1.065 0.000 0.850 20 R HN 0.039 7.426 8.270 -1.424 0.029 0.433 21 A N -0.097 122.578 122.820 -0.242 0.000 1.877 21 A HA -0.273 3.971 4.320 -0.126 0.000 0.216 21 A C 2.040 179.629 177.584 0.008 0.000 1.186 21 A CA 2.949 54.920 52.037 -0.110 0.000 0.620 21 A CB -0.789 18.151 19.000 -0.100 0.000 0.822 21 A HN -0.497 7.474 8.150 -0.298 0.000 0.443 22 M N -1.768 117.892 119.600 0.099 0.000 2.117 22 M HA -0.449 4.226 4.480 0.325 0.000 0.262 22 M C 2.151 178.630 176.300 0.299 0.000 1.065 22 M CA 4.139 59.597 55.300 0.263 0.000 1.114 22 M CB -0.105 32.665 32.600 0.282 0.000 1.361 22 M HN -0.497 7.835 8.290 0.071 0.000 0.408 23 A N -0.735 122.226 122.820 0.235 0.000 1.908 23 A HA -0.313 4.164 4.320 0.261 0.000 0.218 23 A C 2.494 180.169 177.584 0.151 0.000 1.181 23 A CA 3.273 55.455 52.037 0.241 0.000 0.627 23 A CB -0.955 18.241 19.000 0.328 0.000 0.818 23 A HN 0.375 8.543 8.150 0.208 0.107 0.445 24 S N -2.010 113.729 115.700 0.065 0.000 2.387 24 S HA -0.215 4.265 4.470 0.016 0.000 0.226 24 S C 1.622 176.201 174.600 -0.036 0.000 1.026 24 S CA 2.885 61.087 58.200 0.003 0.000 0.972 24 S CB -0.116 63.056 63.200 -0.048 0.000 0.814 24 S HN -0.258 8.072 8.310 0.033 0.000 0.477 25 D N 0.958 121.330 120.400 -0.048 0.000 2.104 25 D HA -0.186 4.289 4.640 -0.275 0.000 0.194 25 D C 1.327 177.348 176.300 -0.465 0.000 0.994 25 D CA 2.761 56.598 54.000 -0.271 0.000 0.830 25 D CB 0.355 40.987 40.800 -0.280 0.000 0.959 25 D HN -0.070 8.130 8.370 0.019 0.182 0.452 26 F N -5.184 114.772 119.950 0.009 0.000 2.678 26 F HA 0.131 4.658 4.527 0.000 0.000 0.305 26 F C -1.091 174.710 175.800 0.002 0.000 1.090 26 F CA 0.121 58.125 58.000 0.006 0.000 1.272 26 F CB 0.633 39.639 39.000 0.011 0.000 1.060 26 F HN -0.474 8.010 8.300 0.308 0.000 0.576 27 N N -1.821 116.956 118.700 0.128 0.000 2.725 27 N HA -0.362 4.469 4.740 0.072 -0.048 0.251 27 N C -1.287 174.281 175.510 0.097 0.000 1.031 27 N CA 1.256 54.356 53.050 0.085 0.000 0.720 27 N CB -1.938 36.574 38.487 0.041 0.000 0.930 27 N HN -0.210 7.984 8.380 0.097 0.244 0.543 28 L N -1.692 119.609 121.223 0.131 0.000 2.334 28 L HA 0.419 4.778 4.340 0.031 0.000 0.272 28 L C -2.362 174.563 176.870 0.092 0.000 1.020 28 L CA -3.038 51.848 54.840 0.077 0.000 0.812 28 L CB 1.453 43.548 42.059 0.060 0.000 1.264 28 L HN -0.605 7.732 8.230 0.178 0.000 0.439 29 P HA 0.145 4.615 4.420 0.082 0.000 0.268 29 P C -1.051 176.287 177.300 0.063 0.000 1.208 29 P CA -1.618 61.515 63.100 0.055 0.000 0.777 29 P CB -0.631 31.075 31.700 0.010 0.000 0.875 30 P HA -0.310 4.148 4.420 0.063 0.000 0.217 30 P C 1.048 178.231 177.300 -0.195 0.000 1.148 30 P CA 2.654 65.648 63.100 -0.177 0.000 0.834 30 P CB -0.331 31.011 31.700 -0.597 0.000 0.783 31 V N -2.196 117.644 119.914 -0.123 0.000 2.255 31 V HA -0.342 3.700 4.120 -0.130 0.000 0.247 31 V C 2.580 178.658 176.094 -0.027 0.000 1.051 31 V CA 3.797 66.047 62.300 -0.083 0.000 1.018 31 V CB -0.989 30.817 31.823 -0.029 0.000 0.641 31 V HN 0.035 8.141 8.190 -0.094 0.027 0.445 32 V N 0.388 120.305 119.914 0.004 0.000 2.307 32 V HA -0.449 3.692 4.120 0.035 0.000 0.245 32 V C 1.862 177.982 176.094 0.043 0.000 1.045 32 V CA 3.153 65.465 62.300 0.019 0.000 1.024 32 V CB -1.494 30.317 31.823 -0.021 0.000 0.651 32 V HN -0.499 7.690 8.190 -0.001 0.000 0.449 33 A N -0.705 122.176 122.820 0.100 0.000 1.898 33 A HA -0.332 4.089 4.320 0.168 0.000 0.216 33 A C 1.900 179.605 177.584 0.201 0.000 1.181 33 A CA 3.197 55.358 52.037 0.207 0.000 0.620 33 A CB -0.676 18.561 19.000 0.394 0.000 0.819 33 A HN -0.589 7.623 8.150 0.104 0.000 0.442 34 K N -2.157 118.282 120.400 0.065 0.000 2.148 34 K HA -0.332 4.041 4.320 0.088 0.000 0.204 34 K C 2.107 178.703 176.600 -0.006 0.000 1.050 34 K CA 3.365 59.627 56.287 -0.042 0.000 0.942 34 K CB -0.199 32.100 32.500 -0.334 0.000 0.724 34 K HN 0.553 8.659 8.250 -0.016 0.135 0.446 35 E N 0.047 120.240 120.200 -0.011 0.000 2.077 35 E HA -0.272 4.066 4.350 -0.021 0.000 0.193 35 E C 2.299 178.892 176.600 -0.011 0.000 0.989 35 E CA 2.864 59.258 56.400 -0.010 0.000 0.800 35 E CB -0.277 29.425 29.700 0.002 0.000 0.746 35 E HN -0.320 7.837 8.360 -0.012 0.195 0.452 36 I N -1.215 119.355 120.570 0.001 0.000 2.208 36 I HA -0.456 3.667 4.170 -0.078 0.000 0.245 36 I C 2.083 178.128 176.117 -0.120 0.000 1.097 36 I CA 3.852 65.119 61.300 -0.056 0.000 1.363 36 I CB -0.176 37.815 38.000 -0.015 0.000 1.051 36 I HN -0.682 7.541 8.210 0.029 0.005 0.413 37 V N -0.315 119.598 119.914 -0.002 0.000 2.407 37 V HA -0.467 3.634 4.120 -0.032 0.000 0.248 37 V C 2.279 178.371 176.094 -0.003 0.000 1.055 37 V CA 3.338 65.660 62.300 0.036 0.000 1.049 37 V CB -1.143 30.793 31.823 0.189 0.000 0.662 37 V HN -0.702 7.445 8.190 0.079 0.090 0.455 38 A N -2.177 120.640 122.820 -0.005 0.000 2.019 38 A HA -0.231 4.091 4.320 0.003 0.000 0.219 38 A C 0.543 178.111 177.584 -0.027 0.000 1.164 38 A CA 2.509 54.540 52.037 -0.011 0.000 0.644 38 A CB -0.442 18.549 19.000 -0.016 0.000 0.805 38 A HN -0.362 7.695 8.150 0.000 0.093 0.449 39 S N -3.794 111.873 115.700 -0.055 0.000 2.470 39 S HA -0.088 4.359 4.470 -0.038 0.000 0.225 39 S C -0.792 173.768 174.600 -0.066 0.000 1.006 39 S CA 1.950 60.115 58.200 -0.059 0.000 0.934 39 S CB 0.557 63.712 63.200 -0.074 0.000 0.778 39 S HN -0.604 7.514 8.310 -0.069 0.151 0.517 40 C N 3.864 123.103 119.300 -0.102 0.000 2.383 40 C HA 0.109 4.552 4.460 -0.028 0.000 0.350 40 C C 0.159 175.165 174.990 0.027 0.000 1.173 40 C CA -0.603 58.385 59.018 -0.050 0.000 1.645 40 C CB -0.434 27.235 27.740 -0.118 0.000 2.221 40 C HN -0.706 7.293 8.230 -0.131 0.152 0.528 41 D N 8.866 129.286 120.400 0.032 0.000 2.178 41 D HA -0.271 4.382 4.640 0.022 0.000 0.201 41 D C 1.768 178.092 176.300 0.040 0.000 0.980 41 D CA 3.174 57.192 54.000 0.030 0.000 0.842 41 D CB -0.089 40.725 40.800 0.023 0.000 0.948 41 D HN 0.401 8.787 8.370 0.027 0.000 0.472 42 K N -1.014 119.422 120.400 0.060 0.000 2.057 42 K HA -0.181 4.139 4.320 0.000 0.000 0.206 42 K C 1.111 177.730 176.600 0.030 0.000 1.050 42 K CA 2.951 59.250 56.287 0.019 0.000 0.935 42 K CB 0.036 32.512 32.500 -0.039 0.000 0.715 42 K HN -0.304 7.977 8.250 0.090 0.023 0.439 43 C N -2.957 116.409 119.300 0.109 0.000 2.533 43 C HA 0.038 4.554 4.460 0.093 0.000 0.272 43 C C 0.899 175.950 174.990 0.103 0.000 1.371 43 C CA 0.848 59.949 59.018 0.138 0.000 1.758 43 C CB -1.233 26.684 27.740 0.295 0.000 1.972 43 C HN -0.603 7.724 8.230 0.162 0.000 0.522 44 Q N -0.509 119.337 119.800 0.076 0.000 1.937 44 Q HA -0.121 4.257 4.340 0.064 0.000 0.198 44 Q C 0.445 176.469 176.000 0.040 0.000 0.977 44 Q CA 1.632 57.468 55.803 0.054 0.000 0.836 44 Q CB 1.067 29.825 28.738 0.033 0.000 0.899 44 Q HN -0.172 8.028 8.270 0.073 0.114 0.437 45 L N 0.099 121.339 121.223 0.029 0.000 2.433 45 L HA -0.023 4.329 4.340 0.021 0.000 0.284 45 L C -0.759 176.123 176.870 0.019 0.000 1.120 45 L CA -0.044 54.808 54.840 0.021 0.000 0.879 45 L CB -0.457 41.610 42.059 0.014 0.000 1.232 45 L HN -0.534 7.712 8.230 0.028 0.000 0.454 46 K N 3.453 123.866 120.400 0.021 0.000 2.373 46 K HA 0.145 4.471 4.320 0.011 0.000 0.202 46 K C -0.754 175.853 176.600 0.012 0.000 1.025 46 K CA -0.504 55.794 56.287 0.017 0.000 1.115 46 K CB 0.922 33.438 32.500 0.028 0.000 0.858 46 K HN -0.238 8.027 8.250 0.024 0.000 0.525 47 G N 0.000 108.807 108.800 0.011 0.000 0.000 47 G HA2 0.000 nan 3.960 nan 0.000 0.000 47 G HA3 0.000 3.965 3.960 0.009 0.000 0.000 47 G CA 0.000 45.105 45.100 0.008 0.000 0.000 47 G HN 0.000 8.237 8.290 0.012 0.060 0.000