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 1paa_1_A DATA FIRST_RESID 130 DATA SEQUENCE KAYACGLCNR AFTRRDLLIR HAQKIHSGNL 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 130 K HA 0.000 4.254 4.320 -0.109 0.000 0.191 130 K C 0.000 176.493 176.600 -0.178 0.000 0.988 130 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 130 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 131 A N 0.287 123.010 122.820 -0.162 0.000 2.591 131 A HA -0.125 3.978 4.320 -0.362 0.000 0.244 131 A C -0.488 177.025 177.584 -0.119 0.000 1.031 131 A CA 0.714 52.636 52.037 -0.192 0.000 0.767 131 A CB 0.193 19.156 19.000 -0.062 0.000 0.942 131 A HN 0.027 8.110 8.150 -0.112 0.000 0.514 132 Y N -0.185 120.145 120.300 0.049 0.000 2.769 132 Y HA -0.379 4.222 4.550 0.084 0.000 0.406 132 Y C -0.826 175.126 175.900 0.086 0.000 1.412 132 Y CA 1.025 59.177 58.100 0.086 0.000 1.880 132 Y CB -1.935 36.594 38.460 0.116 0.000 1.287 132 Y HN 0.198 7.994 8.280 -0.806 0.000 0.464 133 A N 3.317 126.233 122.820 0.160 0.000 2.414 133 A HA 0.326 4.803 4.320 0.067 -0.116 0.286 133 A C -1.789 175.857 177.584 0.104 0.000 1.073 133 A CA -1.374 50.715 52.037 0.088 0.000 0.727 133 A CB 2.364 21.377 19.000 0.021 0.000 1.215 133 A HN -0.495 7.728 8.150 0.121 0.000 0.430 134 C N 4.408 123.781 119.300 0.121 0.000 2.619 134 C HA -0.010 4.569 4.460 0.198 0.000 0.389 134 C C 1.418 176.474 174.990 0.109 0.000 1.314 134 C CA 0.516 59.639 59.018 0.176 0.000 1.678 134 C CB 0.002 27.914 27.740 0.287 0.000 2.398 134 C HN 1.016 9.188 8.230 0.078 0.105 0.582 135 G N 7.225 116.071 108.800 0.078 0.000 2.776 135 G HA2 -0.050 3.928 3.960 0.030 0.000 0.209 135 G HA3 -0.050 3.924 3.960 0.023 0.000 0.209 135 G C -0.261 174.654 174.900 0.025 0.000 1.145 135 G CA 1.414 46.537 45.100 0.037 0.000 0.791 135 G HN 0.732 9.071 8.290 0.081 0.000 0.530 136 L N 0.227 121.474 121.223 0.040 0.000 2.187 136 L HA 0.059 4.361 4.340 -0.063 0.000 0.197 136 L C 1.088 178.024 176.870 0.111 0.000 1.090 136 L CA 2.150 56.969 54.840 -0.036 0.000 0.781 136 L CB 0.481 42.294 42.059 -0.409 0.000 0.956 136 L HN -0.487 7.714 8.230 0.105 0.092 0.463 137 C N -4.837 114.635 119.300 0.287 0.000 2.634 137 C HA 0.166 4.764 4.460 0.230 0.000 0.268 137 C C 1.024 176.081 174.990 0.112 0.000 1.322 137 C CA -0.832 58.345 59.018 0.265 0.000 1.737 137 C CB 0.698 28.673 27.740 0.392 0.000 1.976 137 C HN 0.162 8.648 8.230 0.425 0.000 0.547 138 N N -2.803 115.944 118.700 0.079 0.000 2.962 138 N HA -0.366 4.442 4.740 0.017 -0.058 0.206 138 N C -0.845 174.630 175.510 -0.059 0.000 0.907 138 N CA 1.369 54.426 53.050 0.011 0.000 1.029 138 N CB -0.861 37.628 38.487 0.003 0.000 1.009 138 N HN 0.504 8.893 8.380 0.115 0.060 0.587 139 R N 0.513 120.950 120.500 -0.105 0.000 2.756 139 R HA -0.079 4.084 4.340 -0.296 0.000 0.264 139 R C -1.719 174.342 176.300 -0.399 0.000 1.026 139 R CA 1.407 57.311 56.100 -0.327 0.000 1.121 139 R CB 0.854 30.867 30.300 -0.480 0.000 0.999 139 R HN -0.687 7.470 8.270 -0.028 0.096 0.449 140 A N 0.680 123.121 122.820 -0.631 0.000 2.455 140 A HA 0.425 4.717 4.320 -0.200 -0.093 0.300 140 A C -1.368 175.830 177.584 -0.645 0.000 1.040 140 A CA -0.766 51.019 52.037 -0.420 0.000 0.697 140 A CB 2.834 21.737 19.000 -0.161 0.000 1.265 140 A HN 0.262 7.977 8.150 -0.724 0.000 0.407 141 F N 1.930 121.890 119.950 0.017 0.000 2.618 141 F HA 0.407 4.923 4.527 -0.018 0.000 0.332 141 F C -0.121 175.690 175.800 0.018 0.000 1.061 141 F CA -1.167 56.828 58.000 -0.009 0.000 0.974 141 F CB 2.695 41.664 39.000 -0.052 0.000 1.310 141 F HN 0.033 8.507 8.300 0.290 0.000 0.491 142 T N 0.911 115.559 114.554 0.156 0.000 2.896 142 T HA -0.126 4.310 4.350 0.142 0.000 0.263 142 T C -0.338 174.269 174.700 -0.154 0.000 1.050 142 T CA 2.144 64.284 62.100 0.067 0.000 1.140 142 T CB 0.351 69.245 68.868 0.044 0.000 0.877 142 T HN 0.257 8.598 8.240 0.169 0.000 0.457 143 R N -1.460 118.901 120.500 -0.233 0.000 2.758 143 R HA 0.253 4.179 4.340 -0.690 0.000 0.265 143 R C -0.255 175.658 176.300 -0.646 0.000 1.016 143 R CA -1.284 54.518 56.100 -0.496 0.000 1.040 143 R CB 0.659 30.806 30.300 -0.254 0.000 1.152 143 R HN -0.606 7.624 8.270 -0.067 0.000 0.503 144 R N 0.586 120.666 120.500 -0.699 0.000 2.080 144 R HA -0.310 3.897 4.340 -0.221 0.000 0.222 144 R C 1.019 177.217 176.300 -0.169 0.000 1.107 144 R CA 3.947 59.854 56.100 -0.323 0.000 0.980 144 R CB -0.176 30.079 30.300 -0.076 0.000 0.879 144 R HN 0.483 8.377 8.270 -0.626 0.000 0.439 145 D N 0.334 120.627 120.400 -0.179 0.000 2.149 145 D HA -0.274 4.306 4.640 -0.100 0.000 0.194 145 D C 1.849 178.018 176.300 -0.219 0.000 1.001 145 D CA 3.009 56.921 54.000 -0.147 0.000 0.849 145 D CB -0.998 39.725 40.800 -0.128 0.000 0.939 145 D HN 0.164 8.416 8.370 -0.197 0.000 0.449 146 L N -2.314 118.713 121.223 -0.327 0.000 2.131 146 L HA -0.203 3.838 4.340 -0.499 0.000 0.210 146 L C 2.497 178.820 176.870 -0.911 0.000 1.092 146 L CA 2.375 56.831 54.840 -0.640 0.000 0.759 146 L CB -0.878 40.782 42.059 -0.666 0.000 0.903 146 L HN -0.086 7.976 8.230 -0.285 -0.003 0.435 147 L N -0.845 120.096 121.223 -0.470 0.000 2.072 147 L HA -0.255 3.985 4.340 -0.166 0.000 0.205 147 L C 1.433 178.316 176.870 0.021 0.000 1.079 147 L CA 2.875 57.647 54.840 -0.114 0.000 0.752 147 L CB -0.298 41.868 42.059 0.178 0.000 0.906 147 L HN -0.152 7.760 8.230 -0.288 0.146 0.436 148 I N 0.270 120.821 120.570 -0.031 0.000 2.086 148 I HA -0.608 3.592 4.170 0.049 0.000 0.233 148 I C 2.144 178.248 176.117 -0.022 0.000 1.060 148 I CA 4.418 65.719 61.300 0.001 0.000 1.326 148 I CB -0.646 37.346 38.000 -0.012 0.000 1.067 148 I HN 0.396 8.370 8.210 -0.076 0.190 0.398 149 R N -2.478 117.977 120.500 -0.074 0.000 2.204 149 R HA -0.440 3.865 4.340 -0.059 0.000 0.253 149 R C 1.516 177.776 176.300 -0.067 0.000 1.172 149 R CA 3.050 59.103 56.100 -0.078 0.000 0.994 149 R CB -0.673 29.563 30.300 -0.106 0.000 0.874 149 R HN 0.296 8.506 8.270 -0.100 0.000 0.462 150 H N -1.581 117.384 119.070 -0.174 0.000 2.326 150 H HA -0.258 4.222 4.556 -0.127 0.000 0.301 150 H C 1.257 176.561 175.328 -0.040 0.000 1.081 150 H CA 2.908 58.882 56.048 -0.124 0.000 1.334 150 H CB 0.225 29.908 29.762 -0.132 0.000 1.385 150 H HN -0.671 7.450 8.280 -0.053 0.127 0.504 151 A N -1.514 121.254 122.820 -0.087 0.000 1.969 151 A HA -0.241 4.057 4.320 -0.037 0.000 0.218 151 A C 1.852 179.396 177.584 -0.067 0.000 1.169 151 A CA 2.832 54.849 52.037 -0.033 0.000 0.635 151 A CB -0.422 18.643 19.000 0.108 0.000 0.810 151 A HN 0.292 8.398 8.150 0.082 0.093 0.445 152 Q N -5.608 114.153 119.800 -0.066 0.000 2.360 152 Q HA -0.081 4.237 4.340 -0.037 0.000 0.202 152 Q C 1.521 177.473 176.000 -0.080 0.000 0.915 152 Q CA 1.549 57.319 55.803 -0.054 0.000 0.943 152 Q CB 0.006 28.723 28.738 -0.035 0.000 1.064 152 Q HN -0.041 8.078 8.270 -0.056 0.117 0.511 153 K N 0.250 120.569 120.400 -0.135 0.000 2.313 153 K HA 0.002 4.270 4.320 -0.088 0.000 0.215 153 K C -0.002 176.483 176.600 -0.191 0.000 1.109 153 K CA 1.576 57.786 56.287 -0.130 0.000 0.895 153 K CB 1.589 34.032 32.500 -0.095 0.000 1.234 153 K HN -0.227 7.685 8.250 -0.191 0.224 0.463 154 I N -0.131 120.216 120.570 -0.373 0.000 2.130 154 I HA -0.306 3.696 4.170 -0.279 0.000 0.232 154 I C 1.613 177.471 176.117 -0.432 0.000 1.064 154 I CA 2.933 63.937 61.300 -0.493 0.000 1.338 154 I CB 0.561 38.060 38.000 -0.835 0.000 1.084 154 I HN 0.632 8.431 8.210 -0.494 0.114 0.404 155 H N -2.714 116.220 119.070 -0.225 0.000 2.566 155 H HA 0.034 4.541 4.556 -0.081 0.000 0.280 155 H C -0.239 175.035 175.328 -0.091 0.000 1.042 155 H CA -1.240 54.734 56.048 -0.123 0.000 1.168 155 H CB -0.726 28.974 29.762 -0.104 0.000 1.340 155 H HN -0.506 7.169 8.280 -1.008 0.000 0.597 156 S N -0.532 115.133 115.700 -0.059 0.000 3.649 156 S HA -0.395 4.119 4.470 -0.047 -0.072 0.266 156 S C 0.338 174.938 174.600 0.000 0.000 0.483 156 S CA 1.568 59.746 58.200 -0.036 0.000 1.677 156 S CB -1.534 61.640 63.200 -0.043 0.000 1.239 156 S HN -0.107 7.959 8.310 -0.145 0.157 0.425 157 G N 2.986 111.794 108.800 0.014 0.000 2.677 157 G HA2 -0.154 3.811 3.960 0.009 0.000 0.321 157 G HA3 -0.154 3.816 3.960 0.016 0.000 0.321 157 G C -2.394 172.522 174.900 0.026 0.000 1.449 157 G CA -0.529 44.581 45.100 0.017 0.000 1.064 157 G HN -0.452 7.846 8.290 0.014 0.000 0.627 158 N N -0.296 118.414 118.700 0.017 0.000 2.181 158 N HA 0.056 4.804 4.740 0.014 0.000 0.207 158 N C 0.620 176.134 175.510 0.008 0.000 1.182 158 N CA -0.421 52.638 53.050 0.015 0.000 0.893 158 N CB 0.528 39.027 38.487 0.020 0.000 1.032 158 N HN -0.107 8.281 8.380 0.013 0.000 0.513 159 L N 0.000 121.227 121.223 0.007 0.000 2.949 159 L HA 0.000 4.343 4.340 0.004 0.000 0.249 159 L CA 0.000 54.843 54.840 0.004 0.000 0.813 159 L CB 0.000 42.061 42.059 0.004 0.000 0.961 159 L HN 0.000 8.235 8.230 0.008 0.000 0.502