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 3m4w_1_E DATA FIRST_RESID 132 DATA SEQUENCE ETPVFNTLPM MGKASPVSLG XXXXXXXXXX XXXXXXXQRR RINAMLQDYE DATA SEQUENCE LQRRLHSEQ 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 132 E HA 0.000 nan 4.350 nan 0.000 0.291 132 E C 0.000 176.608 176.600 0.014 0.000 1.382 132 E CA 0.000 56.419 56.400 0.032 0.000 0.976 132 E CB 0.000 29.710 29.700 0.016 0.000 0.812 133 T N 6.569 121.129 114.554 0.010 0.000 2.874 133 T HA 0.265 4.617 4.350 0.003 0.000 0.321 133 T C -1.453 173.170 174.700 -0.127 0.000 1.075 133 T CA -1.283 60.769 62.100 -0.080 0.000 0.966 133 T CB 1.387 70.172 68.868 -0.138 0.000 1.001 133 T HN 0.360 nan 8.240 nan 0.000 0.476 134 P HA -0.250 nan 4.420 nan 0.000 0.222 134 P C 1.639 178.862 177.300 -0.128 0.000 1.154 134 P CA 1.306 64.354 63.100 -0.085 0.000 0.874 134 P CB -0.155 31.501 31.700 -0.074 0.000 0.787 135 V N -1.742 118.012 119.914 -0.266 0.000 2.380 135 V HA -0.209 3.913 4.120 0.003 0.000 0.251 135 V C 2.405 178.338 176.094 -0.268 0.000 1.063 135 V CA 1.910 63.994 62.300 -0.361 0.000 1.055 135 V CB -1.836 29.607 31.823 -0.634 0.000 0.657 135 V HN 0.023 nan 8.190 nan 0.000 0.455 136 F N -0.135 119.816 119.950 0.002 0.000 2.727 136 F HA 0.297 4.824 4.527 0.001 0.000 0.302 136 F C 1.146 176.947 175.800 0.002 0.000 1.097 136 F CA -0.355 57.646 58.000 0.002 0.000 1.330 136 F CB 0.018 39.019 39.000 0.002 0.000 1.084 136 F HN 0.168 nan 8.300 nan 0.000 0.578 137 N N 1.151 119.930 118.700 0.131 0.000 2.401 137 N HA -0.010 4.732 4.740 0.003 0.000 0.255 137 N C 0.994 176.541 175.510 0.063 0.000 1.110 137 N CA 0.254 53.355 53.050 0.084 0.000 0.949 137 N CB 0.982 39.497 38.487 0.046 0.000 1.110 137 N HN 0.127 nan 8.380 nan 0.000 0.490 138 T N 1.102 115.693 114.554 0.062 0.000 3.057 138 T HA 0.140 4.491 4.350 0.003 0.000 0.254 138 T C 0.746 175.465 174.700 0.031 0.000 1.094 138 T CA 0.392 62.519 62.100 0.046 0.000 1.088 138 T CB -0.131 68.764 68.868 0.045 0.000 0.934 138 T HN 0.383 nan 8.240 nan 0.000 0.497 139 L N 3.336 124.576 121.223 0.029 0.000 2.599 139 L HA 0.427 4.768 4.340 0.003 0.000 0.241 139 L C -2.290 174.592 176.870 0.019 0.000 1.207 139 L CA -2.049 52.804 54.840 0.021 0.000 0.987 139 L CB 0.706 42.776 42.059 0.019 0.000 1.318 139 L HN 0.118 nan 8.230 nan 0.000 0.458 140 P HA -0.044 nan 4.420 nan 0.000 0.267 140 P C -0.223 177.085 177.300 0.013 0.000 1.200 140 P CA -0.329 62.779 63.100 0.014 0.000 0.772 140 P CB 1.093 32.800 31.700 0.011 0.000 0.855 141 M N 4.111 123.719 119.600 0.013 0.000 2.246 141 M HA 0.106 4.588 4.480 0.003 0.000 0.350 141 M C 0.217 176.526 176.300 0.014 0.000 1.406 141 M CA 0.167 55.475 55.300 0.013 0.000 1.089 141 M CB -0.439 32.168 32.600 0.012 0.000 1.782 141 M HN 0.455 nan 8.290 nan 0.000 0.457 142 M N 4.201 123.810 119.600 0.014 0.000 2.505 142 M HA -0.111 4.371 4.480 0.003 0.000 0.194 142 M C -0.141 176.167 176.300 0.015 0.000 0.771 142 M CA 0.869 56.178 55.300 0.015 0.000 0.553 142 M CB -1.251 31.361 32.600 0.020 0.000 1.354 142 M HN 0.899 nan 8.290 nan 0.000 0.874 143 G N 1.385 110.193 108.800 0.012 0.000 2.732 143 G HA2 0.182 4.144 3.960 0.003 0.000 0.244 143 G HA3 0.182 4.144 3.960 0.003 0.000 0.244 143 G C 0.796 175.702 174.900 0.010 0.000 1.226 143 G CA -0.299 44.807 45.100 0.011 0.000 0.860 143 G HN 0.572 nan 8.290 nan 0.000 0.583 144 K N 0.404 120.809 120.400 0.009 0.000 2.209 144 K HA -0.085 4.237 4.320 0.003 0.000 0.204 144 K C 2.243 178.846 176.600 0.004 0.000 1.048 144 K CA 1.317 57.608 56.287 0.007 0.000 0.940 144 K CB -0.288 32.216 32.500 0.007 0.000 0.729 144 K HN 0.437 nan 8.250 nan 0.000 0.451 145 A N 0.857 123.679 122.820 0.004 0.000 2.345 145 A HA 0.117 4.439 4.320 0.003 0.000 0.225 145 A C 0.547 178.132 177.584 0.002 0.000 1.243 145 A CA -0.179 51.860 52.037 0.002 0.000 0.875 145 A CB 0.086 19.087 19.000 0.002 0.000 0.929 145 A HN 0.033 nan 8.150 nan 0.000 0.502 146 S N 2.061 117.763 115.700 0.004 0.000 2.560 146 S HA 0.334 4.806 4.470 0.003 0.000 0.284 146 S C -2.217 172.384 174.600 0.001 0.000 1.327 146 S CA -0.463 57.740 58.200 0.004 0.000 1.055 146 S CB 0.275 63.479 63.200 0.007 0.000 0.868 146 S HN 0.334 nan 8.310 nan 0.000 0.506 147 P HA 0.149 nan 4.420 nan 0.000 0.271 147 P C -0.720 176.578 177.300 -0.002 0.000 1.218 147 P CA -0.479 62.619 63.100 -0.002 0.000 0.780 147 P CB 0.431 32.130 31.700 -0.001 0.000 0.901 148 V N 3.478 123.388 119.914 -0.007 0.000 2.470 148 V HA 0.074 4.196 4.120 0.003 0.000 0.276 148 V C 0.074 176.166 176.094 -0.004 0.000 1.040 148 V CA 0.102 62.397 62.300 -0.008 0.000 1.008 148 V CB 0.050 31.862 31.823 -0.018 0.000 0.990 148 V HN 0.606 nan 8.190 nan 0.000 0.477 149 S N 7.009 122.710 115.700 0.002 0.000 2.560 149 S HA 0.250 4.722 4.470 0.003 0.000 0.284 149 S C 0.785 175.388 174.600 0.005 0.000 1.327 149 S CA -0.318 57.885 58.200 0.005 0.000 1.055 149 S CB 1.286 64.493 63.200 0.011 0.000 0.868 149 S HN 0.706 nan 8.310 nan 0.000 0.506 150 L N 1.782 123.008 121.223 0.005 0.000 2.433 150 L HA 0.416 4.757 4.340 0.003 0.000 0.200 150 L C 1.231 178.106 176.870 0.008 0.000 1.059 150 L CA 0.576 55.419 54.840 0.005 0.000 0.835 150 L CB -0.468 41.592 42.059 0.002 0.000 1.076 150 L HN 0.948 nan 8.230 nan 0.000 0.481 170 R N 1.066 121.567 120.500 0.001 0.000 2.062 170 R HA -0.055 4.287 4.340 0.003 0.000 0.231 170 R C 2.214 178.516 176.300 0.003 0.000 1.136 170 R CA 1.882 57.983 56.100 0.001 0.000 0.948 170 R CB 0.015 30.315 30.300 0.001 0.000 0.845 170 R HN 0.261 nan 8.270 nan 0.000 0.430 171 R N 0.950 121.452 120.500 0.004 0.000 2.241 171 R HA -0.160 4.182 4.340 0.003 0.000 0.224 171 R C 1.944 178.248 176.300 0.008 0.000 1.101 171 R CA 1.773 57.877 56.100 0.006 0.000 0.995 171 R CB -0.424 29.880 30.300 0.006 0.000 0.870 171 R HN 0.267 nan 8.270 nan 0.000 0.463 172 R N 0.618 121.121 120.500 0.006 0.000 2.161 172 R HA 0.108 4.450 4.340 0.003 0.000 0.213 172 R C 1.618 177.923 176.300 0.008 0.000 1.055 172 R CA 0.943 57.047 56.100 0.007 0.000 0.996 172 R CB -0.151 30.152 30.300 0.005 0.000 0.901 172 R HN 0.314 nan 8.270 nan 0.000 0.456 173 I N 1.245 121.818 120.570 0.005 0.000 3.603 173 I HA -0.002 4.170 4.170 0.003 0.000 0.297 173 I C 1.082 177.205 176.117 0.010 0.000 1.269 173 I CA 0.077 61.379 61.300 0.004 0.000 1.361 173 I CB -0.047 37.951 38.000 -0.003 0.000 1.063 173 I HN 0.247 nan 8.210 nan 0.000 0.448 174 N N 1.067 119.774 118.700 0.012 0.000 2.376 174 N HA 0.027 4.768 4.740 0.003 0.000 0.177 174 N C 1.837 177.362 175.510 0.025 0.000 1.024 174 N CA 1.047 54.108 53.050 0.018 0.000 0.893 174 N CB 0.269 38.765 38.487 0.014 0.000 0.980 174 N HN 0.276 nan 8.380 nan 0.000 0.439 175 A N 0.649 123.483 122.820 0.023 0.000 2.021 175 A HA 0.134 4.456 4.320 0.003 0.000 0.216 175 A C 2.135 179.741 177.584 0.037 0.000 1.163 175 A CA 0.433 52.486 52.037 0.027 0.000 0.676 175 A CB -0.117 18.895 19.000 0.020 0.000 0.818 175 A HN 0.096 nan 8.150 nan 0.000 0.453 176 M N -1.072 118.548 119.600 0.034 0.000 2.419 176 M HA 0.010 4.492 4.480 0.003 0.000 0.264 176 M C 1.944 178.286 176.300 0.070 0.000 1.082 176 M CA 0.770 56.096 55.300 0.042 0.000 1.119 176 M CB -0.172 32.441 32.600 0.020 0.000 1.398 176 M HN 0.456 nan 8.290 nan 0.000 0.453 177 L N 0.942 122.203 121.223 0.063 0.000 2.049 177 L HA -0.173 4.168 4.340 0.003 0.000 0.203 177 L C 2.454 179.413 176.870 0.148 0.000 1.074 177 L CA 1.873 56.770 54.840 0.096 0.000 0.749 177 L CB -0.568 41.526 42.059 0.057 0.000 0.907 177 L HN 0.377 nan 8.230 nan 0.000 0.439 178 Q N -1.838 118.017 119.800 0.091 0.000 2.488 178 Q HA -0.163 4.178 4.340 0.003 0.000 0.211 178 Q C 1.332 177.369 176.000 0.062 0.000 0.967 178 Q CA 1.425 57.271 55.803 0.071 0.000 0.926 178 Q CB -0.364 28.400 28.738 0.043 0.000 0.992 178 Q HN 0.525 nan 8.270 nan 0.000 0.506 179 D N -0.051 120.397 120.400 0.081 0.000 2.240 179 D HA -0.165 4.477 4.640 0.003 0.000 0.206 179 D C 1.566 177.917 176.300 0.085 0.000 0.963 179 D CA 0.461 54.501 54.000 0.067 0.000 0.863 179 D CB -0.068 40.770 40.800 0.064 0.000 0.973 179 D HN 0.410 nan 8.370 nan 0.000 0.501 180 Y N 1.260 121.566 120.300 0.010 0.000 2.200 180 Y HA -0.090 4.461 4.550 0.002 0.000 0.290 180 Y C 1.874 177.784 175.900 0.017 0.000 1.137 180 Y CA 1.518 59.623 58.100 0.008 0.000 1.163 180 Y CB -0.152 38.309 38.460 0.003 0.000 0.988 180 Y HN -0.120 nan 8.280 nan 0.000 0.518 181 E N 0.766 120.854 120.200 -0.187 0.000 2.047 181 E HA -0.211 4.141 4.350 0.003 0.000 0.191 181 E C 2.469 178.964 176.600 -0.174 0.000 0.987 181 E CA 1.180 57.421 56.400 -0.264 0.000 0.799 181 E CB -0.858 28.805 29.700 -0.062 0.000 0.752 181 E HN 0.551 nan 8.360 nan 0.000 0.449 182 L N 0.747 121.926 121.223 -0.073 0.000 2.043 182 L HA -0.317 4.025 4.340 0.003 0.000 0.212 182 L C 2.558 179.413 176.870 -0.026 0.000 1.075 182 L CA 1.676 56.494 54.840 -0.036 0.000 0.752 182 L CB -0.152 41.906 42.059 -0.003 0.000 0.891 182 L HN 0.186 nan 8.230 nan 0.000 0.432 183 Q N -0.516 119.270 119.800 -0.024 0.000 2.050 183 Q HA -0.202 4.139 4.340 0.003 0.000 0.202 183 Q C 2.269 178.295 176.000 0.043 0.000 0.980 183 Q CA 1.602 57.440 55.803 0.059 0.000 0.840 183 Q CB -0.018 28.723 28.738 0.005 0.000 0.898 183 Q HN 0.321 nan 8.270 nan 0.000 0.424 184 R N -0.282 120.123 120.500 -0.158 0.000 2.103 184 R HA -0.163 4.178 4.340 0.003 0.000 0.242 184 R C 2.159 178.422 176.300 -0.061 0.000 1.142 184 R CA 1.759 57.759 56.100 -0.166 0.000 0.960 184 R CB -0.168 29.926 30.300 -0.342 0.000 0.858 184 R HN 0.237 nan 8.270 nan 0.000 0.439 185 R N 0.045 120.506 120.500 -0.065 0.000 2.161 185 R HA 0.072 4.413 4.340 0.003 0.000 0.213 185 R C 2.150 178.419 176.300 -0.052 0.000 1.055 185 R CA 0.536 56.607 56.100 -0.049 0.000 0.996 185 R CB -0.028 30.240 30.300 -0.053 0.000 0.901 185 R HN 0.176 nan 8.270 nan 0.000 0.456 186 L N 0.262 121.454 121.223 -0.051 0.000 2.478 186 L HA -0.043 4.299 4.340 0.003 0.000 0.223 186 L C 0.935 177.575 176.870 -0.383 0.000 1.140 186 L CA 0.764 55.501 54.840 -0.171 0.000 0.842 186 L CB -0.013 41.954 42.059 -0.153 0.000 0.953 186 L HN 0.321 nan 8.230 nan 0.000 0.452 187 H N -1.427 117.618 119.070 -0.040 0.000 2.575 187 H HA 0.183 4.740 4.556 0.003 0.000 0.256 187 H C 0.524 175.835 175.328 -0.029 0.000 1.162 187 H CA -0.084 55.946 56.048 -0.030 0.000 0.969 187 H CB 0.582 30.328 29.762 -0.027 0.000 1.796 187 H HN 0.125 nan 8.280 nan 0.000 0.607 188 S N 1.044 116.757 115.700 0.021 0.000 3.517 188 S HA 0.117 4.589 4.470 0.003 0.000 0.284 188 S C 0.417 175.021 174.600 0.006 0.000 1.260 188 S CA -0.474 57.733 58.200 0.012 0.000 0.975 188 S CB 0.119 63.313 63.200 -0.010 0.000 1.540 188 S HN 0.163 nan 8.310 nan 0.000 0.506 189 E N 2.419 122.633 120.200 0.023 0.000 2.122 189 E HA 0.143 4.495 4.350 0.003 0.000 0.288 189 E C 0.401 177.008 176.600 0.012 0.000 1.260 189 E CA -0.102 56.307 56.400 0.016 0.000 1.344 189 E CB 0.022 29.739 29.700 0.028 0.000 1.337 189 E HN 0.659 nan 8.360 nan 0.000 0.484 190 Q N 0.000 119.804 119.800 0.006 0.000 0.000 190 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 190 Q CA 0.000 55.806 55.803 0.005 0.000 0.000 190 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 190 Q HN 0.000 nan 8.270 nan 0.000 0.000