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 2cce_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKLEE ILSKLYHISN ELARIKKLLG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.302 176.300 0.004 0.000 1.140 2 M CA 0.000 55.302 55.300 0.003 0.000 0.988 2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 3 K N -0.339 120.063 120.400 0.004 0.000 2.057 3 K HA 0.281 4.601 4.320 0.000 0.000 0.206 3 K C 2.218 178.821 176.600 0.005 0.000 1.050 3 K CA 3.228 59.517 56.287 0.004 0.000 0.935 3 K CB -1.619 nan 32.500 nan 0.000 0.715 3 K HN 2.293 nan 8.250 nan 0.000 0.439 4 Q N -0.093 119.710 119.800 0.004 0.000 2.170 4 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 4 Q C 2.601 178.604 176.000 0.005 0.000 0.976 4 Q CA 2.539 58.344 55.803 0.004 0.000 0.858 4 Q CB -1.289 27.451 28.738 0.003 0.000 0.907 4 Q HN 1.100 nan 8.270 nan 0.000 0.433 5 I N 0.324 120.896 120.570 0.005 0.000 2.277 5 I HA -0.043 4.127 4.170 0.000 0.000 0.243 5 I C 2.337 178.458 176.117 0.007 0.000 1.094 5 I CA 2.063 63.365 61.300 0.005 0.000 1.393 5 I CB -0.949 37.053 38.000 0.004 0.000 1.078 5 I HN 0.695 nan 8.210 nan 0.000 0.417 6 E N 0.415 120.619 120.200 0.007 0.000 2.118 6 E HA -0.326 4.024 4.350 0.000 0.000 0.195 6 E C 1.863 178.470 176.600 0.012 0.000 0.992 6 E CA 1.952 58.358 56.400 0.010 0.000 0.804 6 E CB -0.185 29.520 29.700 0.009 0.000 0.741 6 E HN 0.738 nan 8.360 nan 0.000 0.458 7 D N -0.044 120.362 120.400 0.010 0.000 2.144 7 D HA -0.141 4.499 4.640 0.000 0.000 0.200 7 D C 2.119 178.426 176.300 0.012 0.000 0.978 7 D CA 2.038 56.045 54.000 0.011 0.000 0.833 7 D CB -0.407 40.398 40.800 0.008 0.000 0.961 7 D HN 0.289 nan 8.370 nan 0.000 0.470 8 K N 1.018 121.424 120.400 0.010 0.000 2.097 8 K HA 0.004 4.324 4.320 0.000 0.000 0.205 8 K C 2.272 178.880 176.600 0.012 0.000 1.050 8 K CA 0.611 56.904 56.287 0.010 0.000 0.938 8 K CB -1.126 31.378 32.500 0.007 0.000 0.718 8 K HN 0.180 nan 8.250 nan 0.000 0.442 9 L N 0.424 121.654 121.223 0.012 0.000 2.083 9 L HA -0.190 4.150 4.340 0.000 0.000 0.209 9 L C 2.716 179.600 176.870 0.022 0.000 1.083 9 L CA 1.615 56.463 54.840 0.013 0.000 0.752 9 L CB -0.357 41.709 42.059 0.011 0.000 0.899 9 L HN 0.527 nan 8.230 nan 0.000 0.433 10 E N -0.112 120.104 120.200 0.027 0.000 2.072 10 E HA -0.271 4.079 4.350 0.000 0.000 0.191 10 E C 2.028 178.656 176.600 0.046 0.000 0.985 10 E CA 1.204 57.628 56.400 0.040 0.000 0.801 10 E CB 0.011 29.731 29.700 0.033 0.000 0.750 10 E HN 0.465 nan 8.360 nan 0.000 0.452 11 E N 1.026 121.245 120.200 0.032 0.000 2.072 11 E HA -0.187 4.163 4.350 0.000 0.000 0.191 11 E C 2.085 178.706 176.600 0.034 0.000 0.985 11 E CA 0.799 57.218 56.400 0.031 0.000 0.801 11 E CB -0.032 29.679 29.700 0.018 0.000 0.750 11 E HN 0.197 nan 8.360 nan 0.000 0.452 12 I N 0.604 121.189 120.570 0.025 0.000 2.226 12 I HA -0.259 3.911 4.170 0.000 0.000 0.245 12 I C 2.458 178.585 176.117 0.016 0.000 1.100 12 I CA 0.554 61.863 61.300 0.016 0.000 1.374 12 I CB -0.161 37.843 38.000 0.006 0.000 1.057 12 I HN 0.258 nan 8.210 nan 0.000 0.413 13 L N 0.100 121.338 121.223 0.025 0.000 2.046 13 L HA -0.227 4.113 4.340 0.000 0.000 0.208 13 L C 2.683 179.609 176.870 0.093 0.000 1.077 13 L CA 1.990 56.840 54.840 0.017 0.000 0.747 13 L CB -0.628 41.469 42.059 0.064 0.000 0.896 13 L HN 0.188 nan 8.230 nan 0.000 0.432 14 S N -1.170 114.620 115.700 0.151 0.000 2.382 14 S HA -0.209 4.261 4.470 0.000 0.000 0.228 14 S C 2.174 176.878 174.600 0.173 0.000 1.027 14 S CA 1.467 59.794 58.200 0.210 0.000 0.991 14 S CB -0.163 63.113 63.200 0.126 0.000 0.823 14 S HN 0.480 nan 8.310 nan 0.000 0.469 15 K N 1.290 121.750 120.400 0.100 0.000 2.097 15 K HA 0.104 4.424 4.320 0.000 0.000 0.206 15 K C 2.151 178.812 176.600 0.102 0.000 1.049 15 K CA 1.242 57.590 56.287 0.102 0.000 0.933 15 K CB -1.186 31.350 32.500 0.060 0.000 0.717 15 K HN 0.560 nan 8.250 nan 0.000 0.442 16 L N -0.870 120.366 121.223 0.021 0.000 2.046 16 L HA -0.135 4.206 4.340 0.000 0.000 0.208 16 L C 2.497 179.318 176.870 -0.082 0.000 1.077 16 L CA 1.644 56.443 54.840 -0.068 0.000 0.747 16 L CB -0.600 41.357 42.059 -0.171 0.000 0.896 16 L HN 0.218 nan 8.230 nan 0.000 0.432 17 Y N -0.938 119.389 120.300 0.044 0.000 2.181 17 Y HA -0.303 4.246 4.550 -0.002 0.000 0.288 17 Y C 2.823 178.755 175.900 0.052 0.000 1.146 17 Y CA 1.739 59.862 58.100 0.039 0.000 1.164 17 Y CB -0.737 37.748 38.460 0.041 0.000 0.982 17 Y HN 0.237 nan 8.280 nan 0.000 0.515 18 H N -0.056 119.106 119.070 0.153 0.000 2.319 18 H HA -0.184 4.373 4.556 0.002 0.000 0.299 18 H C 2.196 177.554 175.328 0.051 0.000 1.092 18 H CA 2.146 58.244 56.048 0.084 0.000 1.302 18 H CB -0.274 29.522 29.762 0.057 0.000 1.373 18 H HN 0.325 nan 8.280 nan 0.000 0.497 19 I N 0.279 120.834 120.570 -0.025 0.000 2.226 19 I HA -0.254 3.916 4.170 0.000 0.000 0.245 19 I C 2.728 178.784 176.117 -0.102 0.000 1.100 19 I CA 1.059 62.302 61.300 -0.096 0.000 1.374 19 I CB -0.218 37.771 38.000 -0.018 0.000 1.057 19 I HN 0.179 nan 8.210 nan 0.000 0.413 20 S N 0.856 116.525 115.700 -0.052 0.000 2.370 20 S HA -0.183 4.287 4.470 0.000 0.000 0.226 20 S C 1.748 176.327 174.600 -0.035 0.000 1.033 20 S CA 1.440 59.621 58.200 -0.031 0.000 1.011 20 S CB -0.416 62.785 63.200 0.002 0.000 0.852 20 S HN 0.451 nan 8.310 nan 0.000 0.457 21 N N 1.388 120.060 118.700 -0.047 0.000 2.084 21 N HA -0.101 4.640 4.740 0.000 0.000 0.190 21 N C 1.658 177.098 175.510 -0.116 0.000 1.030 21 N CA 1.128 54.139 53.050 -0.065 0.000 0.849 21 N CB -0.443 38.010 38.487 -0.058 0.000 1.012 21 N HN 0.560 nan 8.380 nan 0.000 0.423 22 E N 0.551 120.620 120.200 -0.219 0.000 2.085 22 E HA -0.113 4.237 4.350 0.000 0.000 0.194 22 E C 2.030 178.576 176.600 -0.090 0.000 0.994 22 E CA 0.687 56.980 56.400 -0.178 0.000 0.801 22 E CB -0.150 29.417 29.700 -0.222 0.000 0.743 22 E HN 0.307 nan 8.360 nan 0.000 0.453 23 L N 0.471 121.648 121.223 -0.076 0.000 2.093 23 L HA -0.147 4.193 4.340 0.000 0.000 0.208 23 L C 2.603 179.454 176.870 -0.032 0.000 1.085 23 L CA 0.746 55.559 54.840 -0.045 0.000 0.755 23 L CB -0.486 41.550 42.059 -0.038 0.000 0.904 23 L HN 0.146 nan 8.230 nan 0.000 0.435 24 A N 0.706 123.508 122.820 -0.030 0.000 1.892 24 A HA -0.267 4.053 4.320 0.000 0.000 0.218 24 A C 2.370 179.943 177.584 -0.018 0.000 1.188 24 A CA 2.014 54.040 52.037 -0.018 0.000 0.631 24 A CB -0.512 18.481 19.000 -0.012 0.000 0.822 24 A HN 0.376 nan 8.150 nan 0.000 0.447 25 R N -0.649 119.837 120.500 -0.024 0.000 2.066 25 R HA 0.033 4.373 4.340 0.000 0.000 0.232 25 R C 2.060 178.351 176.300 -0.016 0.000 1.131 25 R CA 1.496 57.585 56.100 -0.018 0.000 0.955 25 R CB -0.521 29.766 30.300 -0.021 0.000 0.851 25 R HN 0.550 nan 8.270 nan 0.000 0.432 26 I N 1.238 121.796 120.570 -0.020 0.000 2.163 26 I HA -0.310 3.860 4.170 0.000 0.000 0.243 26 I C 2.201 178.311 176.117 -0.012 0.000 1.085 26 I CA 1.507 62.798 61.300 -0.015 0.000 1.347 26 I CB -0.202 37.787 38.000 -0.018 0.000 1.044 26 I HN 0.139 nan 8.210 nan 0.000 0.408 27 K N 0.978 121.370 120.400 -0.013 0.000 2.020 27 K HA -0.261 4.059 4.320 0.000 0.000 0.212 27 K C 2.574 179.170 176.600 -0.007 0.000 1.050 27 K CA 2.396 58.678 56.287 -0.009 0.000 0.929 27 K CB -0.402 32.093 32.500 -0.009 0.000 0.714 27 K HN 0.305 nan 8.250 nan 0.000 0.443 28 K N 1.363 121.759 120.400 -0.007 0.000 2.063 28 K HA -0.105 4.215 4.320 0.000 0.000 0.208 28 K C 1.998 178.596 176.600 -0.004 0.000 1.048 28 K CA 1.757 58.042 56.287 -0.005 0.000 0.928 28 K CB -1.188 31.310 32.500 -0.004 0.000 0.713 28 K HN 0.139 nan 8.250 nan 0.000 0.442 29 L N -0.033 121.187 121.223 -0.005 0.000 2.187 29 L HA -0.075 4.265 4.340 0.000 0.000 0.213 29 L C 2.317 179.186 176.870 -0.003 0.000 1.100 29 L CA 0.900 55.738 54.840 -0.004 0.000 0.765 29 L CB -0.236 41.820 42.059 -0.004 0.000 0.904 29 L HN 0.289 nan 8.230 nan 0.000 0.437 30 L N -0.567 120.654 121.223 -0.004 0.000 2.591 30 L HA 0.161 4.501 4.340 0.000 0.000 0.228 30 L C 1.496 178.364 176.870 -0.003 0.000 1.133 30 L CA 0.364 55.202 54.840 -0.004 0.000 0.880 30 L CB -0.469 41.587 42.059 -0.004 0.000 1.033 30 L HN 0.420 nan 8.230 nan 0.000 0.450 31 G N 0.506 109.304 108.800 -0.003 0.000 2.187 31 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 31 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 31 G C 0.189 175.088 174.900 -0.002 0.000 1.000 31 G CA 0.430 45.528 45.100 -0.002 0.000 0.718 31 G HN 0.502 nan 8.290 nan 0.000 0.519 32 E N 0.000 120.198 120.200 -0.003 0.000 2.725 32 E HA 0.000 4.350 4.350 0.000 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440