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 2els_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKIF TCEYCNKVFK FKHSLQAHLR IHTNEK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.880 117.578 115.700 -0.004 0.000 2.570 2 S HA 0.447 4.916 4.470 -0.003 0.000 0.286 2 S C 1.712 176.311 174.600 -0.003 0.000 1.099 2 S CA -0.996 57.202 58.200 -0.004 0.000 0.913 2 S CB 1.157 64.353 63.200 -0.007 0.000 1.085 2 S HN -0.138 8.169 8.310 -0.005 0.000 0.480 3 S N 3.884 119.583 115.700 -0.001 0.000 2.370 3 S HA -0.128 4.344 4.470 0.004 0.000 0.226 3 S C 0.748 175.347 174.600 -0.002 0.000 1.033 3 S CA 1.745 59.946 58.200 0.002 0.000 1.011 3 S CB 0.182 63.384 63.200 0.004 0.000 0.852 3 S HN 0.595 8.904 8.310 -0.001 0.000 0.457 4 G N 1.951 110.747 108.800 -0.007 0.000 4.904 4 G HA2 0.317 4.267 3.960 -0.016 0.000 0.265 4 G HA3 0.317 4.269 3.960 -0.013 0.000 0.265 4 G C -1.000 173.888 174.900 -0.019 0.000 1.227 4 G CA -0.332 44.760 45.100 -0.014 0.000 0.926 4 G HN -0.440 7.839 8.290 -0.007 0.007 0.581 5 S N 1.508 117.197 115.700 -0.018 0.000 2.381 5 S HA -0.302 4.157 4.470 -0.018 0.000 0.230 5 S C 0.659 175.242 174.600 -0.028 0.000 1.052 5 S CA 1.965 60.152 58.200 -0.020 0.000 1.068 5 S CB 0.157 63.346 63.200 -0.018 0.000 0.918 5 S HN -0.401 7.900 8.310 -0.015 0.000 0.448 6 S N 1.830 117.509 115.700 -0.036 0.000 2.733 6 S HA 0.119 4.561 4.470 -0.047 0.000 0.307 6 S C -0.528 174.036 174.600 -0.060 0.000 1.127 6 S CA 0.100 58.271 58.200 -0.049 0.000 1.097 6 S CB 1.025 64.194 63.200 -0.052 0.000 1.003 6 S HN -0.415 7.874 8.310 -0.034 0.001 0.477 7 G N 3.882 112.645 108.800 -0.061 0.000 3.964 7 G HA2 0.058 3.975 3.960 -0.072 0.000 0.289 7 G HA3 0.058 3.987 3.960 -0.052 0.000 0.289 7 G C -0.812 174.034 174.900 -0.089 0.000 1.176 7 G CA -0.408 44.651 45.100 -0.067 0.000 1.553 7 G HN 0.459 8.717 8.290 -0.054 0.000 0.588 8 K N 3.660 123.986 120.400 -0.122 0.000 2.451 8 K HA -0.141 4.077 4.320 -0.170 0.000 0.280 8 K C -1.119 175.369 176.600 -0.187 0.000 1.020 8 K CA 0.560 56.738 56.287 -0.181 0.000 1.008 8 K CB 0.597 32.956 32.500 -0.235 0.000 0.917 8 K HN -0.265 7.863 8.250 -0.117 0.051 0.478 9 I N -0.470 119.984 120.570 -0.194 0.000 2.509 9 I HA 0.246 4.409 4.170 -0.012 0.000 0.293 9 I C -1.397 174.626 176.117 -0.157 0.000 1.020 9 I CA -1.555 59.690 61.300 -0.093 0.000 1.088 9 I CB 2.428 40.418 38.000 -0.018 0.000 1.267 9 I HN -0.266 7.822 8.210 -0.204 0.000 0.430 10 F N 5.535 125.508 119.950 0.037 0.000 2.404 10 F HA 0.180 4.700 4.527 -0.011 0.000 0.358 10 F C -0.424 175.454 175.800 0.130 0.000 1.120 10 F CA -0.359 57.661 58.000 0.034 0.000 1.144 10 F CB 0.679 39.664 39.000 -0.025 0.000 1.133 10 F HN 0.012 8.533 8.300 0.368 0.000 0.495 11 T N 6.133 120.795 114.554 0.180 0.000 2.902 11 T HA 0.221 4.879 4.350 0.244 -0.162 0.283 11 T C -1.264 173.502 174.700 0.111 0.000 1.009 11 T CA -0.395 61.799 62.100 0.157 0.000 1.051 11 T CB 1.200 70.097 68.868 0.049 0.000 0.999 11 T HN 0.227 8.509 8.240 0.071 0.000 0.474 12 C N 5.688 125.076 119.300 0.146 0.000 2.265 12 C HA 0.210 4.597 4.460 -0.121 0.000 0.332 12 C C 0.099 175.021 174.990 -0.112 0.000 1.248 12 C CA -1.882 57.148 59.018 0.019 0.000 1.727 12 C CB 0.642 28.545 27.740 0.272 0.000 2.348 12 C HN 0.637 8.886 8.230 0.216 0.111 0.519 13 E N 8.323 128.303 120.200 -0.367 0.000 2.485 13 E HA -0.131 4.148 4.350 -0.119 0.000 0.194 13 E C -0.661 175.821 176.600 -0.197 0.000 1.098 13 E CA 1.837 58.072 56.400 -0.274 0.000 0.878 13 E CB -0.801 28.733 29.700 -0.276 0.000 0.939 13 E HN 0.744 8.777 8.360 -0.544 0.000 0.503 14 Y N -2.161 118.095 120.300 -0.073 0.000 2.464 14 Y HA 0.054 4.496 4.550 -0.180 0.000 0.288 14 Y C 0.286 176.189 175.900 0.004 0.000 1.133 14 Y CA 0.826 58.784 58.100 -0.236 0.000 1.223 14 Y CB 0.402 38.266 38.460 -0.993 0.000 1.187 14 Y HN -0.466 7.515 8.280 -0.300 0.119 0.539 15 C N -5.328 114.161 119.300 0.315 0.000 3.512 15 C HA 0.382 4.999 4.460 0.262 0.000 0.276 15 C C -0.735 174.363 174.990 0.180 0.000 1.592 15 C CA -1.803 57.406 59.018 0.318 0.000 1.803 15 C CB 1.245 29.273 27.740 0.480 0.000 2.996 15 C HN -0.353 8.055 8.230 0.296 0.000 0.590 16 N N 0.165 118.941 118.700 0.126 0.000 2.725 16 N HA -0.473 4.414 4.740 0.053 -0.115 0.251 16 N C -1.656 173.891 175.510 0.063 0.000 1.031 16 N CA 1.464 54.557 53.050 0.072 0.000 0.720 16 N CB -1.738 36.779 38.487 0.050 0.000 0.930 16 N HN 0.269 8.718 8.380 0.115 0.000 0.543 17 K N -0.527 119.932 120.400 0.099 0.000 2.221 17 K HA 0.207 4.488 4.320 -0.066 0.000 0.258 17 K C -1.479 175.154 176.600 0.056 0.000 0.944 17 K CA -1.330 54.951 56.287 -0.009 0.000 0.823 17 K CB 2.340 34.764 32.500 -0.127 0.000 1.113 17 K HN -0.857 7.494 8.250 0.170 0.000 0.431 18 V N 0.261 120.109 119.914 -0.110 0.000 2.837 18 V HA 0.870 5.380 4.120 0.297 -0.212 0.310 18 V C -0.649 175.329 176.094 -0.193 0.000 1.059 18 V CA -2.463 59.863 62.300 0.043 0.000 1.004 18 V CB 1.072 32.903 31.823 0.014 0.000 1.045 18 V HN 0.193 8.276 8.190 -0.179 0.000 0.465 19 F N 0.928 120.919 119.950 0.068 0.000 2.706 19 F HA 0.306 4.870 4.527 0.061 0.000 0.328 19 F C 0.478 176.357 175.800 0.132 0.000 1.123 19 F CA -1.616 56.437 58.000 0.089 0.000 0.978 19 F CB 3.157 42.207 39.000 0.084 0.000 1.404 19 F HN -0.084 8.513 8.300 0.494 0.000 0.497 20 K N 0.301 120.927 120.400 0.376 0.000 2.121 20 K HA 0.062 4.503 4.320 0.202 0.000 0.203 20 K C 0.300 177.069 176.600 0.282 0.000 1.041 20 K CA 0.949 57.434 56.287 0.331 0.000 0.969 20 K CB 0.468 33.241 32.500 0.455 0.000 0.799 20 K HN 0.499 9.000 8.250 0.418 0.000 0.456 21 F N -3.725 116.243 119.950 0.031 0.000 2.557 21 F HA 0.232 4.735 4.527 -0.040 0.000 0.336 21 F C 0.909 176.349 175.800 -0.600 0.000 1.058 21 F CA -2.146 55.700 58.000 -0.257 0.000 0.988 21 F CB 2.041 40.662 39.000 -0.631 0.000 1.275 21 F HN -0.580 8.031 8.300 0.519 0.000 0.488 22 K N 0.872 120.782 120.400 -0.815 0.000 1.984 22 K HA -0.271 2.403 4.320 -2.743 0.000 0.209 22 K C 1.758 177.887 176.600 -0.785 0.000 1.046 22 K CA 3.636 59.038 56.287 -1.474 0.000 0.934 22 K CB -0.219 31.636 32.500 -1.075 0.000 0.717 22 K HN 0.464 8.412 8.250 -0.503 0.000 0.438 23 H N -2.693 116.235 119.070 -0.237 0.000 2.357 23 H HA -0.242 4.219 4.556 -0.159 0.000 0.296 23 H C 2.352 177.600 175.328 -0.135 0.000 1.108 23 H CA 2.661 58.623 56.048 -0.144 0.000 1.273 23 H CB -0.831 28.893 29.762 -0.062 0.000 1.367 23 H HN 0.313 8.162 8.280 -0.718 0.000 0.498 24 S N -0.615 115.101 115.700 0.025 0.000 2.372 24 S HA -0.325 4.301 4.470 0.260 0.000 0.227 24 S C 2.102 176.607 174.600 -0.159 0.000 1.044 24 S CA 3.384 61.667 58.200 0.138 0.000 1.050 24 S CB -0.443 62.931 63.200 0.291 0.000 0.901 24 S HN 0.142 8.249 8.310 -0.327 0.006 0.447 25 L N 1.038 121.878 121.223 -0.637 0.000 2.007 25 L HA -0.283 2.885 4.340 -1.953 0.000 0.205 25 L C 1.211 177.865 176.870 -0.361 0.000 1.073 25 L CA 3.032 57.231 54.840 -1.068 0.000 0.744 25 L CB -0.303 41.160 42.059 -0.992 0.000 0.898 25 L HN -0.515 7.292 8.230 -0.562 0.085 0.435 26 Q N -1.828 117.815 119.800 -0.261 0.000 2.118 26 Q HA -0.515 3.782 4.340 -0.071 0.000 0.211 26 Q C 2.576 178.559 176.000 -0.028 0.000 0.998 26 Q CA 2.978 58.718 55.803 -0.105 0.000 0.872 26 Q CB -0.528 28.153 28.738 -0.095 0.000 0.925 26 Q HN -0.267 7.786 8.270 -0.361 0.000 0.414 27 A N -3.532 119.283 122.820 -0.008 0.000 1.930 27 A HA -0.192 4.140 4.320 0.021 0.000 0.217 27 A C 2.197 179.825 177.584 0.073 0.000 1.175 27 A CA 2.427 54.486 52.037 0.038 0.000 0.627 27 A CB -0.490 18.547 19.000 0.062 0.000 0.815 27 A HN 0.355 8.483 8.150 -0.028 0.005 0.443 28 H N 1.266 120.346 119.070 0.017 0.000 2.353 28 H HA -0.215 4.409 4.556 0.114 0.000 0.300 28 H C 1.935 177.336 175.328 0.122 0.000 1.090 28 H CA 2.990 59.100 56.048 0.103 0.000 1.327 28 H CB -0.115 29.777 29.762 0.217 0.000 1.383 28 H HN -0.461 7.770 8.280 0.119 0.121 0.508 29 L N -2.933 118.273 121.223 -0.028 0.000 2.270 29 L HA -0.417 4.021 4.340 0.162 0.000 0.217 29 L C 1.704 178.540 176.870 -0.056 0.000 1.107 29 L CA 2.850 57.715 54.840 0.041 0.000 0.772 29 L CB -1.200 40.958 42.059 0.165 0.000 0.902 29 L HN 0.277 8.568 8.230 0.101 0.000 0.439 30 R N -2.846 117.608 120.500 -0.077 0.000 2.096 30 R HA -0.347 3.967 4.340 -0.042 0.000 0.240 30 R C 1.618 177.855 176.300 -0.105 0.000 1.139 30 R CA 3.049 59.110 56.100 -0.065 0.000 0.952 30 R CB 0.011 30.288 30.300 -0.039 0.000 0.854 30 R HN -0.635 7.418 8.270 -0.055 0.184 0.436 31 I N -7.629 112.828 120.570 -0.189 0.000 2.756 31 I HA -0.223 3.869 4.170 -0.129 0.000 0.262 31 I C 0.626 176.595 176.117 -0.247 0.000 1.225 31 I CA 1.754 62.927 61.300 -0.212 0.000 1.472 31 I CB -0.310 37.543 38.000 -0.244 0.000 1.094 31 I HN -0.400 7.670 8.210 -0.234 0.000 0.454 32 H N -0.839 118.102 119.070 -0.214 0.000 2.384 32 H HA 0.072 4.535 4.556 -0.156 0.000 0.300 32 H C 1.222 176.427 175.328 -0.205 0.000 1.057 32 H CA 1.688 57.608 56.048 -0.212 0.000 1.370 32 H CB 0.658 30.252 29.762 -0.282 0.000 1.417 32 H HN -0.257 7.706 8.280 -0.216 0.187 0.527 33 T N 1.630 116.152 114.554 -0.053 0.000 2.906 33 T HA -0.218 4.068 4.350 -0.107 0.000 0.320 33 T C -0.302 174.364 174.700 -0.057 0.000 1.088 33 T CA 0.720 62.776 62.100 -0.074 0.000 1.120 33 T CB 0.498 69.332 68.868 -0.055 0.000 1.000 33 T HN -0.053 8.161 8.240 -0.043 0.000 0.550 34 N N 1.412 120.081 118.700 -0.053 0.000 2.890 34 N HA -0.035 4.684 4.740 -0.036 0.000 0.317 34 N C -0.445 175.046 175.510 -0.031 0.000 1.355 34 N CA -0.803 52.224 53.050 -0.039 0.000 0.803 34 N CB 1.273 39.738 38.487 -0.036 0.000 1.465 34 N HN -0.325 8.019 8.380 -0.060 0.000 0.591 35 E N -1.717 118.469 120.200 -0.025 0.000 2.389 35 E HA -0.273 4.067 4.350 -0.017 0.000 0.243 35 E C -0.677 175.911 176.600 -0.019 0.000 1.154 35 E CA 0.545 56.933 56.400 -0.020 0.000 0.723 35 E CB -1.718 27.970 29.700 -0.019 0.000 1.261 35 E HN 0.369 8.715 8.360 -0.023 0.000 0.390 36 K N 0.000 120.388 120.400 -0.020 0.000 2.780 36 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 36 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 36 K HN 0.000 8.237 8.250 -0.021 0.000 0.543