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 1l6x_1_B DATA FIRST_RESID 6 DATA SEQUENCE FNMQcQRRFY EALHDPNLNE EQRNAKIKSI RDDc 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.804 175.800 0.007 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.002 39.000 0.004 0.000 1.145 7 N N 2.280 121.043 118.700 0.105 0.000 2.402 7 N HA 0.114 4.854 4.740 0.000 0.000 0.252 7 N C 0.533 176.110 175.510 0.112 0.000 1.118 7 N CA -0.174 52.884 53.050 0.013 0.000 0.945 7 N CB 1.396 39.918 38.487 0.059 0.000 1.147 7 N HN 0.958 nan 8.380 nan 0.000 0.495 8 M N 3.629 123.181 119.600 -0.080 0.000 2.213 8 M HA -0.168 4.312 4.480 0.000 0.000 0.263 8 M C 1.898 178.281 176.300 0.139 0.000 1.062 8 M CA 1.576 56.928 55.300 0.087 0.000 1.105 8 M CB -0.230 32.336 32.600 -0.057 0.000 1.385 8 M HN 0.667 nan 8.290 nan 0.000 0.417 9 Q N -0.300 119.546 119.800 0.078 0.000 2.030 9 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 9 Q C 2.082 178.156 176.000 0.123 0.000 0.986 9 Q CA 2.896 58.748 55.803 0.082 0.000 0.843 9 Q CB -0.951 27.818 28.738 0.052 0.000 0.904 9 Q HN 0.665 nan 8.270 nan 0.000 0.420 10 c N 0.238 118.918 118.600 0.133 0.000 2.413 10 c HA -0.125 4.445 4.570 0.000 0.000 0.276 10 c C 2.635 176.854 174.090 0.216 0.000 1.248 10 c CA 1.040 57.458 56.329 0.148 0.000 1.742 10 c CB -1.110 41.473 42.510 0.122 0.000 2.017 10 c HN 0.675 nan 8.230 nan 0.000 0.481 11 Q N 0.963 120.920 119.800 0.262 0.000 2.124 11 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 11 Q C 2.316 178.507 176.000 0.318 0.000 0.977 11 Q CA 1.631 57.623 55.803 0.317 0.000 0.850 11 Q CB -0.355 28.584 28.738 0.335 0.000 0.901 11 Q HN 0.558 nan 8.270 nan 0.000 0.429 12 R N -0.535 120.105 120.500 0.234 0.000 2.073 12 R HA -0.033 4.307 4.340 0.000 0.000 0.234 12 R C 2.415 178.841 176.300 0.209 0.000 1.134 12 R CA 1.620 57.835 56.100 0.192 0.000 0.952 12 R CB -0.163 30.216 30.300 0.130 0.000 0.850 12 R HN 0.249 nan 8.270 nan 0.000 0.433 13 R N -0.349 120.264 120.500 0.188 0.000 2.096 13 R HA -0.146 4.194 4.340 0.000 0.000 0.235 13 R C 2.169 178.589 176.300 0.201 0.000 1.127 13 R CA 1.379 57.576 56.100 0.162 0.000 0.968 13 R CB -0.433 29.948 30.300 0.135 0.000 0.861 13 R HN 0.195 nan 8.270 nan 0.000 0.440 14 F N 0.782 120.793 119.950 0.103 0.000 2.075 14 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 14 F C 2.146 178.008 175.800 0.103 0.000 1.113 14 F CA 1.227 59.277 58.000 0.083 0.000 1.218 14 F CB -0.863 38.186 39.000 0.082 0.000 0.984 14 F HN -0.046 nan 8.300 nan 0.000 0.472 15 Y N 1.197 121.340 120.300 -0.261 0.000 2.181 15 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 15 Y C 2.655 178.485 175.900 -0.117 0.000 1.146 15 Y CA 2.255 60.166 58.100 -0.316 0.000 1.164 15 Y CB -0.620 37.797 38.460 -0.072 0.000 0.982 15 Y HN 0.262 nan 8.280 nan 0.000 0.515 16 E N 0.190 120.417 120.200 0.044 0.000 2.051 16 E HA -0.222 4.128 4.350 0.000 0.000 0.192 16 E C 2.252 178.799 176.600 -0.088 0.000 0.991 16 E CA 1.200 57.604 56.400 0.006 0.000 0.799 16 E CB -0.242 29.503 29.700 0.075 0.000 0.748 16 E HN 0.553 nan 8.360 nan 0.000 0.449 17 A N 1.089 123.859 122.820 -0.084 0.000 1.930 17 A HA -0.136 4.184 4.320 0.000 0.000 0.217 17 A C 2.171 179.637 177.584 -0.197 0.000 1.175 17 A CA 1.020 53.005 52.037 -0.087 0.000 0.627 17 A CB -0.541 18.455 19.000 -0.006 0.000 0.815 17 A HN 0.326 nan 8.150 nan 0.000 0.443 18 L N -1.021 119.974 121.223 -0.380 0.000 2.131 18 L HA -0.127 4.213 4.340 0.000 0.000 0.210 18 L C 1.752 178.220 176.870 -0.669 0.000 1.092 18 L CA 2.156 56.658 54.840 -0.563 0.000 0.759 18 L CB -0.488 41.034 42.059 -0.894 0.000 0.903 18 L HN 0.547 nan 8.230 nan 0.000 0.435 19 H N -2.207 116.625 119.070 -0.396 0.000 2.652 19 H HA 0.183 4.739 4.556 0.000 0.000 0.274 19 H C -0.134 175.080 175.328 -0.191 0.000 1.021 19 H CA -0.195 55.660 56.048 -0.322 0.000 1.187 19 H CB 0.097 29.581 29.762 -0.464 0.000 1.505 19 H HN 0.217 nan 8.280 nan 0.000 0.530 20 D N 2.325 122.672 120.400 -0.089 0.000 2.382 20 D HA -0.030 4.610 4.640 0.000 0.000 0.259 20 D C -1.353 174.921 176.300 -0.043 0.000 1.224 20 D CA -1.865 52.106 54.000 -0.047 0.000 0.894 20 D CB 1.239 42.013 40.800 -0.044 0.000 1.127 20 D HN 0.186 nan 8.370 nan 0.000 0.487 21 P HA -0.038 nan 4.420 nan 0.000 0.233 21 P C 0.273 177.561 177.300 -0.020 0.000 1.167 21 P CA 0.363 63.450 63.100 -0.022 0.000 0.770 21 P CB 0.375 32.068 31.700 -0.011 0.000 0.837 22 N N -0.061 118.628 118.700 -0.018 0.000 2.370 22 N HA 0.122 4.862 4.740 0.000 0.000 0.198 22 N C 0.354 175.854 175.510 -0.016 0.000 1.156 22 N CA 0.346 53.387 53.050 -0.014 0.000 0.839 22 N CB 0.390 38.872 38.487 -0.009 0.000 0.989 22 N HN 0.302 nan 8.380 nan 0.000 0.468 23 L N 1.184 122.393 121.223 -0.024 0.000 2.342 23 L HA 0.353 4.693 4.340 0.000 0.000 0.271 23 L C 0.070 176.924 176.870 -0.027 0.000 1.008 23 L CA -1.161 53.664 54.840 -0.024 0.000 0.818 23 L CB 1.579 43.620 42.059 -0.031 0.000 1.296 23 L HN -0.002 nan 8.230 nan 0.000 0.427 24 N N -0.022 118.665 118.700 -0.021 0.000 2.478 24 N HA 0.091 4.831 4.740 0.000 0.000 0.275 24 N C 0.482 175.978 175.510 -0.023 0.000 1.221 24 N CA -0.722 52.315 53.050 -0.021 0.000 0.979 24 N CB 0.642 39.121 38.487 -0.014 0.000 1.202 24 N HN 0.671 nan 8.380 nan 0.000 0.564 25 E N -0.381 119.806 120.200 -0.022 0.000 2.070 25 E HA -0.338 4.012 4.350 0.000 0.000 0.197 25 E C 1.297 177.889 176.600 -0.014 0.000 1.004 25 E CA 1.606 57.994 56.400 -0.021 0.000 0.805 25 E CB -0.038 29.651 29.700 -0.018 0.000 0.744 25 E HN 0.783 nan 8.360 nan 0.000 0.451 26 E N -0.067 120.126 120.200 -0.010 0.000 2.077 26 E HA -0.264 4.086 4.350 0.000 0.000 0.193 26 E C 2.134 178.732 176.600 -0.004 0.000 0.989 26 E CA 1.518 57.915 56.400 -0.006 0.000 0.800 26 E CB 0.019 29.716 29.700 -0.005 0.000 0.746 26 E HN 0.379 nan 8.360 nan 0.000 0.452 27 Q N -0.085 119.711 119.800 -0.007 0.000 2.119 27 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 27 Q C 2.311 178.308 176.000 -0.005 0.000 0.972 27 Q CA 0.964 56.764 55.803 -0.005 0.000 0.847 27 Q CB -0.111 28.623 28.738 -0.007 0.000 0.903 27 Q HN 0.160 nan 8.270 nan 0.000 0.433 28 R N 0.724 121.216 120.500 -0.013 0.000 2.066 28 R HA -0.121 4.219 4.340 0.000 0.000 0.232 28 R C 1.709 178.011 176.300 0.004 0.000 1.131 28 R CA 1.383 57.472 56.100 -0.018 0.000 0.955 28 R CB 0.027 30.301 30.300 -0.043 0.000 0.851 28 R HN 0.259 nan 8.270 nan 0.000 0.432 29 N N 0.597 119.300 118.700 0.005 0.000 2.104 29 N HA -0.159 4.581 4.740 0.000 0.000 0.190 29 N C 1.558 177.081 175.510 0.020 0.000 1.024 29 N CA 1.554 54.615 53.050 0.017 0.000 0.853 29 N CB -0.404 38.088 38.487 0.008 0.000 1.008 29 N HN 0.288 nan 8.380 nan 0.000 0.424 30 A N 1.032 123.860 122.820 0.013 0.000 1.877 30 A HA -0.139 4.182 4.320 0.000 0.000 0.216 30 A C 2.202 179.799 177.584 0.022 0.000 1.186 30 A CA 1.471 53.516 52.037 0.014 0.000 0.620 30 A CB -0.464 18.542 19.000 0.009 0.000 0.822 30 A HN 0.255 nan 8.150 nan 0.000 0.443 31 K N -0.513 119.901 120.400 0.025 0.000 2.057 31 K HA -0.053 4.267 4.320 0.000 0.000 0.207 31 K C 1.803 178.439 176.600 0.059 0.000 1.049 31 K CA 1.447 57.755 56.287 0.035 0.000 0.931 31 K CB -0.281 32.236 32.500 0.027 0.000 0.714 31 K HN 0.514 nan 8.250 nan 0.000 0.440 32 I N 0.891 121.508 120.570 0.078 0.000 2.252 32 I HA -0.275 3.896 4.170 0.000 0.000 0.245 32 I C 2.461 178.620 176.117 0.070 0.000 1.102 32 I CA 1.146 62.525 61.300 0.132 0.000 1.385 32 I CB -0.146 37.968 38.000 0.191 0.000 1.064 32 I HN 0.176 nan 8.210 nan 0.000 0.414 33 K N 0.701 121.125 120.400 0.040 0.000 2.057 33 K HA -0.162 4.158 4.320 0.000 0.000 0.207 33 K C 2.230 178.839 176.600 0.016 0.000 1.049 33 K CA 1.752 58.048 56.287 0.015 0.000 0.931 33 K CB 0.013 32.520 32.500 0.011 0.000 0.714 33 K HN 0.133 nan 8.250 nan 0.000 0.440 34 S N 0.802 116.517 115.700 0.024 0.000 2.382 34 S HA -0.089 4.381 4.470 0.000 0.000 0.228 34 S C 1.838 176.455 174.600 0.029 0.000 1.027 34 S CA 1.264 59.478 58.200 0.023 0.000 0.991 34 S CB -0.206 63.009 63.200 0.025 0.000 0.823 34 S HN 0.265 nan 8.310 nan 0.000 0.469 35 I N 0.980 121.577 120.570 0.045 0.000 2.315 35 I HA -0.148 4.022 4.170 0.000 0.000 0.248 35 I C 2.710 178.845 176.117 0.031 0.000 1.117 35 I CA 1.018 62.352 61.300 0.056 0.000 1.404 35 I CB -0.221 37.841 38.000 0.103 0.000 1.071 35 I HN 0.163 nan 8.210 nan 0.000 0.419 36 R N 0.716 121.220 120.500 0.007 0.000 2.081 36 R HA -0.186 4.154 4.340 0.000 0.000 0.235 36 R C 1.679 177.970 176.300 -0.015 0.000 1.131 36 R CA 1.952 58.034 56.100 -0.029 0.000 0.960 36 R CB -0.130 30.138 30.300 -0.053 0.000 0.856 36 R HN 0.374 nan 8.270 nan 0.000 0.436 37 D N -0.417 119.981 120.400 -0.004 0.000 2.183 37 D HA -0.090 4.550 4.640 0.000 0.000 0.205 37 D C 0.851 177.154 176.300 0.005 0.000 0.962 37 D CA 0.854 54.853 54.000 -0.001 0.000 0.849 37 D CB -0.197 40.603 40.800 -0.000 0.000 0.978 37 D HN 0.082 nan 8.370 nan 0.000 0.488 38 D N 0.038 120.444 120.400 0.011 0.000 2.370 38 D HA 0.097 4.737 4.640 0.000 0.000 0.230 38 D C 0.104 176.415 176.300 0.019 0.000 1.143 38 D CA -0.077 53.932 54.000 0.014 0.000 0.834 38 D CB 0.032 40.842 40.800 0.017 0.000 0.944 38 D HN 0.225 nan 8.370 nan 0.000 0.504 39 c N 0.000 118.611 118.600 0.019 0.000 2.653 39 c HA 0.000 4.570 4.570 0.000 0.000 0.325 39 c CA 0.000 56.345 56.329 0.026 0.000 1.963 39 c CB 0.000 42.532 42.510 0.036 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568