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 2emz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE RPFKCNECGK GFGRRSHLAG HLRLHSREKS SGPSSG 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 S N -0.109 115.600 115.700 0.016 0.000 2.398 2 S HA 0.096 4.573 4.470 0.013 0.000 0.220 2 S C 0.026 174.628 174.600 0.003 0.000 1.046 2 S CA 0.753 58.959 58.200 0.011 0.000 0.953 2 S CB 0.148 63.355 63.200 0.011 0.000 0.856 2 S HN 0.526 8.846 8.310 0.017 0.000 0.506 3 S N 1.461 117.161 115.700 -0.001 0.000 2.582 3 S HA 0.220 4.684 4.470 -0.009 0.000 0.296 3 S C -0.940 173.653 174.600 -0.012 0.000 1.118 3 S CA 0.305 58.501 58.200 -0.007 0.000 0.947 3 S CB 0.714 63.911 63.200 -0.005 0.000 1.131 3 S HN -0.506 7.804 8.310 0.000 0.000 0.453 4 G N 3.612 112.400 108.800 -0.020 0.000 3.135 4 G HA2 0.368 4.315 3.960 -0.022 0.000 0.159 4 G HA3 0.368 4.306 3.960 -0.037 0.000 0.159 4 G C -0.903 173.981 174.900 -0.026 0.000 1.244 4 G CA -0.108 44.976 45.100 -0.027 0.000 0.965 4 G HN 0.066 8.343 8.290 -0.021 0.000 0.599 5 S N -0.965 114.716 115.700 -0.033 0.000 2.355 5 S HA 0.032 4.488 4.470 -0.022 0.000 0.216 5 S C 0.424 175.006 174.600 -0.030 0.000 1.037 5 S CA 0.453 58.636 58.200 -0.029 0.000 0.955 5 S CB 0.528 63.710 63.200 -0.030 0.000 0.877 5 S HN 0.006 8.292 8.310 -0.041 0.000 0.488 6 S N 1.015 116.691 115.700 -0.039 0.000 2.558 6 S HA -0.002 4.450 4.470 -0.031 0.000 0.293 6 S C -0.128 174.454 174.600 -0.030 0.000 1.292 6 S CA 0.614 58.791 58.200 -0.037 0.000 1.063 6 S CB 0.594 63.763 63.200 -0.051 0.000 0.831 6 S HN -0.222 8.059 8.310 -0.048 0.000 0.499 7 G N 2.324 111.110 108.800 -0.023 0.000 2.571 7 G HA2 0.141 4.089 3.960 -0.019 0.000 0.204 7 G HA3 0.141 4.092 3.960 -0.015 0.000 0.204 7 G C -0.110 174.782 174.900 -0.014 0.000 1.315 7 G CA 0.179 45.269 45.100 -0.018 0.000 0.593 7 G HN 0.406 8.683 8.290 -0.021 0.000 1.002 8 S N 1.859 117.552 115.700 -0.013 0.000 2.525 8 S HA 0.251 4.716 4.470 -0.008 0.000 0.242 8 S C -0.547 174.048 174.600 -0.008 0.000 1.164 8 S CA 0.199 58.394 58.200 -0.009 0.000 1.154 8 S CB 0.605 63.801 63.200 -0.007 0.000 0.875 8 S HN 0.055 8.357 8.310 -0.013 0.000 0.482 9 G N 1.101 109.894 108.800 -0.011 0.000 2.744 9 G HA2 0.250 4.208 3.960 -0.004 0.000 0.309 9 G HA3 0.250 4.202 3.960 -0.013 0.000 0.309 9 G C -1.419 173.477 174.900 -0.007 0.000 1.328 9 G CA -0.210 44.885 45.100 -0.009 0.000 1.034 9 G HN -0.298 7.916 8.290 -0.016 0.066 0.518 10 E N 2.379 122.580 120.200 0.002 0.000 2.316 10 E HA 0.033 4.385 4.350 0.004 0.000 0.275 10 E C -0.160 176.455 176.600 0.024 0.000 1.029 10 E CA 0.127 56.532 56.400 0.009 0.000 0.871 10 E CB 0.703 30.408 29.700 0.008 0.000 1.022 10 E HN 0.151 8.512 8.360 0.003 0.000 0.418 11 R N 4.372 124.893 120.500 0.036 0.000 2.643 11 R HA 0.319 4.705 4.340 0.077 0.000 0.272 11 R C -1.089 175.278 176.300 0.113 0.000 0.995 11 R CA -1.882 54.265 56.100 0.078 0.000 1.032 11 R CB -0.271 30.078 30.300 0.082 0.000 1.126 11 R HN 0.391 8.677 8.270 0.025 0.000 0.505 12 P HA 0.011 4.478 4.420 0.078 0.000 0.221 12 P C -1.061 176.331 177.300 0.154 0.000 1.150 12 P CA 1.028 64.248 63.100 0.199 0.000 0.800 12 P CB 0.504 32.412 31.700 0.347 0.000 0.787 13 F N -1.778 118.216 119.950 0.073 0.000 2.598 13 F HA 0.377 4.943 4.527 0.066 0.000 0.327 13 F C -1.167 174.694 175.800 0.101 0.000 1.057 13 F CA -1.519 56.536 58.000 0.091 0.000 0.957 13 F CB 3.542 42.617 39.000 0.124 0.000 1.278 13 F HN -0.738 7.820 8.300 0.483 0.031 0.484 14 K N 1.239 121.791 120.400 0.254 0.000 2.546 14 K HA 0.232 4.799 4.320 0.192 -0.131 0.264 14 K C -2.151 174.560 176.600 0.185 0.000 0.937 14 K CA -1.370 55.024 56.287 0.178 0.000 0.833 14 K CB 3.672 36.221 32.500 0.082 0.000 1.378 14 K HN 0.089 8.476 8.250 0.229 0.000 0.432 15 C N 4.156 123.569 119.300 0.189 0.000 2.369 15 C HA 0.310 4.893 4.460 0.204 0.000 0.358 15 C C -0.052 175.004 174.990 0.110 0.000 1.274 15 C CA -1.079 58.060 59.018 0.201 0.000 1.935 15 C CB 1.248 29.191 27.740 0.339 0.000 2.431 15 C HN 0.767 8.994 8.230 0.165 0.102 0.545 16 N N 6.945 125.682 118.700 0.063 0.000 2.446 16 N HA -0.110 4.645 4.740 0.025 0.000 0.179 16 N C 0.568 176.062 175.510 -0.025 0.000 1.054 16 N CA 2.183 55.244 53.050 0.017 0.000 0.905 16 N CB 0.194 38.684 38.487 0.005 0.000 0.973 16 N HN 0.664 9.086 8.380 0.071 0.000 0.448 17 E N -0.405 119.741 120.200 -0.089 0.000 2.015 17 E HA -0.168 4.061 4.350 -0.203 0.000 0.191 17 E C 0.662 177.201 176.600 -0.102 0.000 0.991 17 E CA 2.142 58.390 56.400 -0.253 0.000 0.802 17 E CB 0.048 29.230 29.700 -0.863 0.000 0.759 17 E HN 0.092 8.381 8.360 -0.055 0.038 0.447 18 C N -5.531 113.793 119.300 0.040 0.000 2.426 18 C HA 0.439 4.956 4.460 0.096 0.000 0.436 18 C C 0.749 175.808 174.990 0.115 0.000 1.380 18 C CA -1.451 57.652 59.018 0.141 0.000 2.446 18 C CB 2.508 30.426 27.740 0.297 0.000 2.794 18 C HN -0.519 7.766 8.230 0.091 0.000 0.559 19 G N 0.492 109.374 108.800 0.137 0.000 2.276 19 G HA2 -0.202 3.988 3.960 0.071 0.000 0.177 19 G HA3 -0.202 3.792 3.960 0.056 0.000 0.177 19 G C -1.040 173.888 174.900 0.047 0.000 1.017 19 G CA -0.403 44.745 45.100 0.079 0.000 0.750 19 G HN -0.002 8.412 8.290 0.207 0.000 0.506 20 K N 1.680 122.115 120.400 0.058 0.000 2.401 20 K HA -0.040 4.163 4.320 -0.195 0.000 0.278 20 K C -0.666 175.857 176.600 -0.128 0.000 1.018 20 K CA -0.113 56.073 56.287 -0.168 0.000 0.981 20 K CB 0.900 33.050 32.500 -0.583 0.000 0.933 20 K HN -0.665 7.701 8.250 0.192 0.000 0.477 21 G N 1.495 110.102 108.800 -0.321 0.000 2.448 21 G HA2 0.478 4.601 3.960 0.129 0.000 0.324 21 G HA3 0.478 4.382 3.960 -0.094 0.000 0.324 21 G C -1.870 172.750 174.900 -0.466 0.000 1.203 21 G CA -0.969 44.041 45.100 -0.151 0.000 0.954 21 G HN -0.047 7.983 8.290 -0.433 0.000 0.480 22 F N 0.099 120.072 119.950 0.038 0.000 2.629 22 F HA 0.277 4.803 4.527 -0.001 0.000 0.316 22 F C 0.219 176.060 175.800 0.070 0.000 1.081 22 F CA -1.486 56.531 58.000 0.027 0.000 0.954 22 F CB 3.250 42.259 39.000 0.014 0.000 1.337 22 F HN -0.481 8.053 8.300 0.390 0.000 0.474 23 G N -0.057 108.897 108.800 0.258 0.000 2.404 23 G HA2 -0.139 3.923 3.960 0.170 0.000 0.213 23 G HA3 -0.139 3.927 3.960 0.177 0.000 0.213 23 G C 0.095 175.058 174.900 0.105 0.000 1.189 23 G CA 0.796 46.008 45.100 0.187 0.000 0.796 23 G HN 0.538 8.998 8.290 0.282 0.000 0.532 24 R N -1.067 119.466 120.500 0.055 0.000 2.691 24 R HA 0.329 4.486 4.340 -0.306 0.000 0.259 24 R C -0.194 175.646 176.300 -0.765 0.000 1.048 24 R CA -2.163 53.730 56.100 -0.344 0.000 1.086 24 R CB 1.340 31.296 30.300 -0.574 0.000 1.166 24 R HN -0.788 7.699 8.270 0.362 0.000 0.526 25 R N 1.608 121.496 120.500 -1.019 0.000 2.060 25 R HA -0.213 2.915 4.340 -2.019 0.000 0.225 25 R C 1.439 177.424 176.300 -0.525 0.000 1.155 25 R CA 3.364 58.784 56.100 -1.134 0.000 0.930 25 R CB -1.091 28.864 30.300 -0.574 0.000 0.829 25 R HN 0.551 8.389 8.270 -0.721 0.000 0.433 26 S N -0.834 114.636 115.700 -0.384 0.000 2.407 26 S HA -0.310 4.050 4.470 -0.182 0.000 0.235 26 S C 2.140 176.611 174.600 -0.215 0.000 1.036 26 S CA 3.598 61.647 58.200 -0.253 0.000 1.013 26 S CB -0.941 62.125 63.200 -0.224 0.000 0.820 26 S HN 0.406 8.482 8.310 -0.389 0.000 0.476 27 H N 0.181 119.083 119.070 -0.281 0.000 2.387 27 H HA -0.212 4.215 4.556 -0.214 0.000 0.299 27 H C 2.313 177.202 175.328 -0.733 0.000 1.090 27 H CA 2.385 58.251 56.048 -0.303 0.000 1.332 27 H CB -0.039 29.654 29.762 -0.115 0.000 1.386 27 H HN 0.012 8.001 8.280 -0.435 0.030 0.516 28 L N -0.984 119.862 121.223 -0.629 0.000 2.145 28 L HA -0.086 2.940 4.340 -2.190 0.000 0.201 28 L C 1.147 177.792 176.870 -0.375 0.000 1.075 28 L CA 1.734 56.039 54.840 -0.893 0.000 0.773 28 L CB -0.130 41.782 42.059 -0.245 0.000 0.936 28 L HN 0.028 7.876 8.230 -0.416 0.132 0.451 29 A N -1.125 121.576 122.820 -0.199 0.000 1.954 29 A HA -0.414 3.894 4.320 -0.019 0.000 0.222 29 A C 2.510 180.048 177.584 -0.076 0.000 1.199 29 A CA 3.233 55.220 52.037 -0.083 0.000 0.657 29 A CB -1.062 17.895 19.000 -0.073 0.000 0.823 29 A HN 0.378 8.393 8.150 -0.224 0.000 0.463 30 G N -2.833 105.892 108.800 -0.124 0.000 2.408 30 G HA2 -0.308 3.620 3.960 -0.053 0.000 0.217 30 G HA3 -0.308 3.601 3.960 -0.084 0.000 0.217 30 G C 1.183 176.048 174.900 -0.058 0.000 1.150 30 G CA 1.418 46.469 45.100 -0.082 0.000 0.776 30 G HN -0.392 7.783 8.290 -0.177 0.010 0.542 31 H N 2.911 121.852 119.070 -0.214 0.000 2.518 31 H HA -0.186 4.360 4.556 -0.016 0.000 0.292 31 H C 0.585 175.961 175.328 0.080 0.000 1.068 31 H CA 2.559 58.565 56.048 -0.070 0.000 1.275 31 H CB 0.062 29.769 29.762 -0.092 0.000 1.375 31 H HN 0.078 8.110 8.280 -0.228 0.111 0.563 32 L N -5.518 115.730 121.223 0.041 0.000 2.416 32 L HA 0.114 4.606 4.340 0.254 0.000 0.216 32 L C 1.811 178.706 176.870 0.041 0.000 1.098 32 L CA 0.194 55.097 54.840 0.105 0.000 0.840 32 L CB -1.005 41.116 42.059 0.104 0.000 0.981 32 L HN -0.607 7.467 8.230 0.035 0.177 0.462 33 R N 0.475 120.967 120.500 -0.012 0.000 2.152 33 R HA -0.301 4.037 4.340 -0.002 0.000 0.232 33 R C 1.963 178.239 176.300 -0.040 0.000 1.117 33 R CA 3.351 59.439 56.100 -0.019 0.000 0.981 33 R CB -0.281 30.003 30.300 -0.027 0.000 0.870 33 R HN -0.004 8.111 8.270 -0.023 0.141 0.451 34 L N -5.658 115.504 121.223 -0.101 0.000 2.341 34 L HA 0.004 4.287 4.340 -0.095 0.000 0.214 34 L C 1.070 177.839 176.870 -0.167 0.000 1.115 34 L CA 2.558 57.309 54.840 -0.149 0.000 0.820 34 L CB -0.841 41.086 42.059 -0.220 0.000 0.944 34 L HN -0.644 7.477 8.230 -0.129 0.031 0.452 35 H N -2.743 116.264 119.070 -0.105 0.000 2.563 35 H HA -0.035 4.478 4.556 -0.072 0.000 0.272 35 H C -0.008 175.295 175.328 -0.040 0.000 1.005 35 H CA 2.347 58.350 56.048 -0.074 0.000 1.171 35 H CB 0.368 30.087 29.762 -0.072 0.000 1.351 35 H HN -0.368 7.717 8.280 -0.043 0.169 0.602 36 S N -2.278 113.455 115.700 0.056 0.000 2.620 36 S HA 0.033 4.530 4.470 0.044 0.000 0.234 36 S C 1.793 176.399 174.600 0.010 0.000 1.064 36 S CA 0.936 59.156 58.200 0.034 0.000 0.920 36 S CB 0.646 63.860 63.200 0.024 0.000 0.826 36 S HN -0.689 7.548 8.310 0.023 0.087 0.557 37 R N 1.413 121.909 120.500 -0.007 0.000 2.112 37 R HA -0.317 4.018 4.340 -0.008 0.000 0.242 37 R C 1.519 177.811 176.300 -0.013 0.000 1.137 37 R CA 2.719 58.811 56.100 -0.013 0.000 0.944 37 R CB -0.238 30.048 30.300 -0.024 0.000 0.857 37 R HN -0.701 7.562 8.270 -0.013 0.000 0.435 38 E N -3.906 116.282 120.200 -0.021 0.000 2.411 38 E HA 0.211 4.554 4.350 -0.011 0.000 0.228 38 E C -0.027 176.574 176.600 0.002 0.000 1.169 38 E CA -0.611 55.779 56.400 -0.016 0.000 1.421 38 E CB -0.891 28.788 29.700 -0.034 0.000 1.333 38 E HN -0.653 7.686 8.360 -0.034 0.000 0.434 39 K N -0.268 120.140 120.400 0.014 0.000 2.128 39 K HA 0.014 4.361 4.320 0.046 0.000 0.202 39 K C 0.485 177.097 176.600 0.021 0.000 1.050 39 K CA 1.365 57.671 56.287 0.030 0.000 0.966 39 K CB 0.754 33.275 32.500 0.035 0.000 0.759 39 K HN -0.194 7.909 8.250 0.009 0.153 0.454 40 S N 0.200 115.908 115.700 0.013 0.000 3.517 40 S HA -0.043 4.434 4.470 0.011 0.000 0.284 40 S C 0.199 174.804 174.600 0.008 0.000 1.260 40 S CA -0.121 58.085 58.200 0.010 0.000 0.975 40 S CB -1.483 61.721 63.200 0.006 0.000 1.540 40 S HN -0.047 8.269 8.310 0.010 0.000 0.506 41 S N 4.944 120.651 115.700 0.011 0.000 2.687 41 S HA 0.292 4.766 4.470 0.006 0.000 0.283 41 S C -0.281 174.324 174.600 0.008 0.000 1.170 41 S CA -0.340 57.866 58.200 0.009 0.000 1.008 41 S CB 1.781 64.989 63.200 0.012 0.000 1.026 41 S HN -0.293 8.002 8.310 0.014 0.023 0.541 42 G N 0.902 109.706 108.800 0.007 0.000 2.403 42 G HA2 -0.123 3.840 3.960 0.006 0.000 0.393 42 G HA3 -0.123 3.840 3.960 0.006 0.000 0.393 42 G C -1.759 173.143 174.900 0.004 0.000 1.106 42 G CA -0.738 44.365 45.100 0.006 0.000 1.305 42 G HN 0.155 8.449 8.290 0.006 0.000 0.628 43 P HA 0.085 4.506 4.420 0.002 0.000 0.215 43 P C -0.654 176.647 177.300 0.003 0.000 1.157 43 P CA 0.530 63.632 63.100 0.003 0.000 0.859 43 P CB 0.693 32.394 31.700 0.002 0.000 0.786 44 S N -2.759 112.942 115.700 0.003 0.000 2.588 44 S HA 0.159 4.630 4.470 0.003 0.000 0.269 44 S C -1.017 173.585 174.600 0.003 0.000 1.157 44 S CA -0.434 57.768 58.200 0.003 0.000 0.824 44 S CB 1.512 64.714 63.200 0.002 0.000 1.126 44 S HN -0.695 7.617 8.310 0.003 0.000 0.464 45 S N 3.524 119.226 115.700 0.003 0.000 2.596 45 S HA 0.140 4.612 4.470 0.004 0.000 0.248 45 S C 0.440 175.042 174.600 0.003 0.000 1.162 45 S CA 0.109 58.311 58.200 0.003 0.000 1.185 45 S CB -0.691 62.511 63.200 0.003 0.000 0.833 45 S HN 0.397 8.708 8.310 0.003 0.000 0.472 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.198 8.290 0.003 0.094 0.925