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 3aha_1_B DATA FIRST_RESID 117 DATA SEQUENCE WMEWDREINK YTSLIHSLIE QSQNQQEKNE QEL 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 117 W HA 0.000 nan 4.660 nan 0.000 0.303 117 W C 0.000 176.632 176.519 0.189 0.000 1.175 117 W CA 0.000 57.402 57.345 0.094 0.000 1.226 117 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 118 M N 0.790 120.577 119.600 0.311 0.000 2.086 118 M HA -0.101 4.369 4.480 -0.016 0.000 0.261 118 M C 1.914 178.325 176.300 0.185 0.000 1.067 118 M CA 2.025 57.458 55.300 0.221 0.000 1.116 118 M CB -1.280 31.405 32.600 0.142 0.000 1.348 118 M HN 0.060 nan 8.290 nan 0.000 0.407 119 E N -0.411 119.880 120.200 0.151 0.000 2.077 119 E HA -0.221 4.120 4.350 -0.016 0.000 0.193 119 E C 1.853 178.534 176.600 0.136 0.000 0.989 119 E CA 1.560 58.023 56.400 0.105 0.000 0.800 119 E CB -0.487 29.254 29.700 0.068 0.000 0.746 119 E HN 0.467 nan 8.360 nan 0.000 0.452 120 W N 1.380 122.673 121.300 -0.011 0.000 2.317 120 W HA -0.241 4.411 4.660 -0.014 0.000 0.318 120 W C 1.955 178.512 176.519 0.063 0.000 1.227 120 W CA 2.520 59.858 57.345 -0.012 0.000 1.269 120 W CB -0.748 28.648 29.460 -0.108 0.000 1.155 120 W HN 0.223 nan 8.180 nan 0.000 0.484 121 D N -0.755 119.848 120.400 0.338 0.000 2.104 121 D HA -0.230 4.401 4.640 -0.016 0.000 0.194 121 D C 2.251 178.529 176.300 -0.036 0.000 0.994 121 D CA 2.023 56.107 54.000 0.140 0.000 0.830 121 D CB -0.168 40.794 40.800 0.269 0.000 0.959 121 D HN 0.098 nan 8.370 nan 0.000 0.452 122 R N 0.035 120.536 120.500 0.002 0.000 2.083 122 R HA -0.109 4.221 4.340 -0.016 0.000 0.237 122 R C 2.351 178.581 176.300 -0.117 0.000 1.137 122 R CA 1.446 57.519 56.100 -0.046 0.000 0.951 122 R CB -0.213 30.076 30.300 -0.019 0.000 0.851 122 R HN 0.409 nan 8.270 nan 0.000 0.434 123 E N 0.260 120.385 120.200 -0.125 0.000 2.107 123 E HA -0.125 4.215 4.350 -0.016 0.000 0.191 123 E C 2.057 178.572 176.600 -0.141 0.000 0.982 123 E CA 0.618 56.935 56.400 -0.138 0.000 0.809 123 E CB 0.039 29.727 29.700 -0.021 0.000 0.756 123 E HN 0.223 nan 8.360 nan 0.000 0.459 124 I N 2.213 122.602 120.570 -0.301 0.000 2.163 124 I HA -0.270 3.890 4.170 -0.016 0.000 0.243 124 I C 1.878 177.878 176.117 -0.195 0.000 1.085 124 I CA 1.285 62.387 61.300 -0.330 0.000 1.347 124 I CB -1.120 36.514 38.000 -0.610 0.000 1.044 124 I HN 0.121 nan 8.210 nan 0.000 0.408 125 N N 0.999 119.590 118.700 -0.182 0.000 2.120 125 N HA -0.213 4.518 4.740 -0.016 0.000 0.188 125 N C 1.843 177.251 175.510 -0.170 0.000 1.024 125 N CA 1.146 54.108 53.050 -0.148 0.000 0.852 125 N CB -0.393 38.029 38.487 -0.108 0.000 1.003 125 N HN 0.425 nan 8.380 nan 0.000 0.424 126 K N 0.059 120.327 120.400 -0.219 0.000 2.002 126 K HA -0.150 4.161 4.320 -0.016 0.000 0.209 126 K C 1.644 178.056 176.600 -0.313 0.000 1.048 126 K CA 1.243 57.345 56.287 -0.308 0.000 0.930 126 K CB -0.205 32.017 32.500 -0.464 0.000 0.714 126 K HN 0.120 nan 8.250 nan 0.000 0.438 127 Y N 1.194 121.413 120.300 -0.135 0.000 2.314 127 Y HA -0.103 4.436 4.550 -0.018 0.000 0.293 127 Y C 2.594 178.403 175.900 -0.152 0.000 1.129 127 Y CA 1.434 59.459 58.100 -0.124 0.000 1.201 127 Y CB -0.627 37.760 38.460 -0.121 0.000 0.999 127 Y HN 0.138 nan 8.280 nan 0.000 0.541 128 T N -1.198 113.312 114.554 -0.074 0.000 2.708 128 T HA -0.232 4.109 4.350 -0.016 0.000 0.266 128 T C 2.253 176.706 174.700 -0.411 0.000 1.037 128 T CA 1.679 63.628 62.100 -0.252 0.000 1.146 128 T CB -0.562 68.137 68.868 -0.282 0.000 0.865 128 T HN 0.344 nan 8.240 nan 0.000 0.435 129 S N 0.834 116.371 115.700 -0.273 0.000 2.368 129 S HA -0.096 4.365 4.470 -0.016 0.000 0.225 129 S C 2.030 176.582 174.600 -0.079 0.000 1.030 129 S CA 1.040 59.129 58.200 -0.185 0.000 0.999 129 S CB -0.501 62.627 63.200 -0.120 0.000 0.844 129 S HN 0.317 nan 8.310 nan 0.000 0.459 130 L N 1.560 122.746 121.223 -0.062 0.000 2.017 130 L HA 0.061 4.391 4.340 -0.016 0.000 0.208 130 L C 2.054 178.948 176.870 0.041 0.000 1.073 130 L CA 1.767 56.605 54.840 -0.002 0.000 0.745 130 L CB -0.710 41.358 42.059 0.015 0.000 0.894 130 L HN 0.431 nan 8.230 nan 0.000 0.432 131 I N -1.142 119.455 120.570 0.045 0.000 2.226 131 I HA -0.330 3.830 4.170 -0.016 0.000 0.245 131 I C 2.371 178.586 176.117 0.164 0.000 1.100 131 I CA 1.424 62.777 61.300 0.089 0.000 1.374 131 I CB -0.524 37.527 38.000 0.086 0.000 1.057 131 I HN 0.398 nan 8.210 nan 0.000 0.413 132 H N -0.849 118.228 119.070 0.012 0.000 2.352 132 H HA -0.185 4.373 4.556 0.003 0.000 0.299 132 H C 2.591 177.921 175.328 0.004 0.000 1.097 132 H CA 1.410 57.462 56.048 0.006 0.000 1.311 132 H CB 0.041 29.804 29.762 0.002 0.000 1.377 132 H HN 0.261 nan 8.280 nan 0.000 0.504 133 S N 0.415 116.197 115.700 0.136 0.000 2.368 133 S HA -0.108 4.352 4.470 -0.016 0.000 0.225 133 S C 2.194 176.824 174.600 0.050 0.000 1.030 133 S CA 0.732 58.974 58.200 0.069 0.000 0.999 133 S CB -0.242 62.984 63.200 0.043 0.000 0.844 133 S HN 0.254 nan 8.310 nan 0.000 0.459 134 L N 0.810 122.065 121.223 0.054 0.000 2.046 134 L HA -0.057 4.273 4.340 -0.016 0.000 0.208 134 L C 2.362 179.252 176.870 0.034 0.000 1.077 134 L CA 1.166 56.030 54.840 0.040 0.000 0.747 134 L CB -0.500 41.584 42.059 0.041 0.000 0.896 134 L HN 0.360 nan 8.230 nan 0.000 0.432 135 I N -0.624 119.972 120.570 0.044 0.000 2.179 135 I HA -0.258 3.903 4.170 -0.016 0.000 0.242 135 I C 2.621 178.744 176.117 0.011 0.000 1.088 135 I CA 1.119 62.434 61.300 0.025 0.000 1.357 135 I CB -0.340 37.673 38.000 0.022 0.000 1.051 135 I HN 0.272 nan 8.210 nan 0.000 0.409 136 E N 0.465 120.672 120.200 0.012 0.000 2.058 136 E HA -0.318 4.022 4.350 -0.016 0.000 0.194 136 E C 2.069 178.673 176.600 0.006 0.000 0.997 136 E CA 1.474 57.877 56.400 0.004 0.000 0.801 136 E CB -0.337 29.368 29.700 0.008 0.000 0.746 136 E HN 0.579 nan 8.360 nan 0.000 0.450 137 Q N 0.557 120.365 119.800 0.012 0.000 2.084 137 Q HA -0.127 4.204 4.340 -0.016 0.000 0.202 137 Q C 2.207 178.211 176.000 0.007 0.000 0.978 137 Q CA 1.852 57.660 55.803 0.010 0.000 0.844 137 Q CB 0.074 28.820 28.738 0.013 0.000 0.898 137 Q HN 0.062 nan 8.270 nan 0.000 0.426 138 S N 0.513 116.218 115.700 0.009 0.000 2.382 138 S HA -0.182 4.279 4.470 -0.016 0.000 0.228 138 S C 1.811 176.413 174.600 0.003 0.000 1.027 138 S CA 1.300 59.503 58.200 0.006 0.000 0.991 138 S CB -0.198 63.007 63.200 0.008 0.000 0.823 138 S HN 0.433 nan 8.310 nan 0.000 0.469 139 Q N 1.096 120.897 119.800 0.001 0.000 2.050 139 Q HA -0.097 4.234 4.340 -0.016 0.000 0.202 139 Q C 1.896 177.895 176.000 -0.001 0.000 0.980 139 Q CA 1.175 56.977 55.803 -0.002 0.000 0.840 139 Q CB -0.245 28.489 28.738 -0.006 0.000 0.898 139 Q HN 0.439 nan 8.270 nan 0.000 0.424 140 N N 0.587 119.287 118.700 -0.000 0.000 2.069 140 N HA -0.200 4.531 4.740 -0.016 0.000 0.191 140 N C 1.734 177.244 175.510 0.001 0.000 1.031 140 N CA 1.288 54.338 53.050 -0.000 0.000 0.852 140 N CB -0.285 38.203 38.487 0.001 0.000 1.018 140 N HN 0.188 nan 8.380 nan 0.000 0.423 141 Q N 0.912 120.713 119.800 0.002 0.000 2.119 141 Q HA -0.117 4.214 4.340 -0.016 0.000 0.201 141 Q C 1.924 177.924 176.000 0.001 0.000 0.972 141 Q CA 1.358 57.162 55.803 0.002 0.000 0.847 141 Q CB -0.228 28.512 28.738 0.003 0.000 0.903 141 Q HN 0.238 nan 8.270 nan 0.000 0.433 142 Q N 0.204 120.005 119.800 0.001 0.000 2.084 142 Q HA -0.197 4.134 4.340 -0.016 0.000 0.202 142 Q C 1.737 177.737 176.000 -0.000 0.000 0.978 142 Q CA 2.011 57.814 55.803 0.000 0.000 0.844 142 Q CB -0.256 28.482 28.738 -0.000 0.000 0.898 142 Q HN 0.461 nan 8.270 nan 0.000 0.426 143 E N 0.324 120.523 120.200 -0.001 0.000 2.077 143 E HA -0.203 4.138 4.350 -0.016 0.000 0.193 143 E C 1.780 178.380 176.600 -0.001 0.000 0.989 143 E CA 1.716 58.115 56.400 -0.001 0.000 0.800 143 E CB -0.224 29.475 29.700 -0.002 0.000 0.746 143 E HN 0.357 nan 8.360 nan 0.000 0.452 144 K N -0.181 120.219 120.400 -0.000 0.000 2.057 144 K HA -0.172 4.139 4.320 -0.016 0.000 0.207 144 K C 1.785 178.385 176.600 0.000 0.000 1.049 144 K CA 1.603 57.889 56.287 -0.000 0.000 0.931 144 K CB -0.141 32.359 32.500 0.000 0.000 0.714 144 K HN 0.080 nan 8.250 nan 0.000 0.440 145 N N 1.127 119.827 118.700 0.000 0.000 2.104 145 N HA -0.186 4.545 4.740 -0.016 0.000 0.190 145 N C 1.640 177.150 175.510 -0.000 0.000 1.024 145 N CA 1.388 54.438 53.050 0.000 0.000 0.853 145 N CB -0.322 38.166 38.487 0.000 0.000 1.008 145 N HN 0.299 nan 8.380 nan 0.000 0.424 146 E N 0.973 121.173 120.200 -0.000 0.000 2.077 146 E HA -0.178 4.162 4.350 -0.016 0.000 0.193 146 E C 1.893 178.493 176.600 -0.000 0.000 0.989 146 E CA 1.072 57.471 56.400 -0.000 0.000 0.800 146 E CB -0.255 29.445 29.700 -0.001 0.000 0.746 146 E HN 0.281 nan 8.360 nan 0.000 0.452 147 Q N 0.641 120.440 119.800 -0.000 0.000 2.096 147 Q HA -0.196 4.135 4.340 -0.016 0.000 0.204 147 Q C 1.879 177.879 176.000 -0.000 0.000 0.982 147 Q CA 2.257 58.060 55.803 -0.000 0.000 0.850 147 Q CB -0.107 28.631 28.738 -0.000 0.000 0.901 147 Q HN 0.430 nan 8.270 nan 0.000 0.422 148 E N -0.360 119.839 120.200 -0.000 0.000 2.106 148 E HA -0.117 4.223 4.350 -0.016 0.000 0.192 148 E C 0.506 177.106 176.600 -0.000 0.000 0.984 148 E CA 0.270 56.670 56.400 -0.000 0.000 0.806 148 E CB -0.149 29.551 29.700 0.000 0.000 0.750 148 E HN 0.253 nan 8.360 nan 0.000 0.458 149 L N 0.000 121.223 121.223 -0.000 0.000 2.949 149 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 149 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 149 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502