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_F 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 0.000 176.641 176.600 0.068 0.000 1.382 132 E CA 0.000 56.445 56.400 0.075 0.000 0.976 132 E CB 0.000 29.735 29.700 0.059 0.000 0.812 133 T N 3.130 117.749 114.554 0.107 0.000 2.723 133 T HA 0.221 4.560 4.350 -0.018 0.000 0.297 133 T C -1.094 173.582 174.700 -0.040 0.000 0.925 133 T CA -1.678 60.437 62.100 0.026 0.000 1.030 133 T CB 0.678 69.565 68.868 0.033 0.000 0.905 133 T HN 0.192 nan 8.240 nan 0.000 0.502 134 P HA -0.162 nan 4.420 nan 0.000 0.220 134 P C 1.515 178.733 177.300 -0.137 0.000 1.142 134 P CA 0.900 63.961 63.100 -0.065 0.000 0.801 134 P CB -0.091 31.577 31.700 -0.052 0.000 0.764 135 V N -1.709 118.016 119.914 -0.314 0.000 2.490 135 V HA -0.186 3.923 4.120 -0.018 0.000 0.250 135 V C 2.074 177.934 176.094 -0.390 0.000 1.061 135 V CA 1.673 63.702 62.300 -0.451 0.000 1.064 135 V CB -1.497 29.855 31.823 -0.786 0.000 0.670 135 V HN -0.028 nan 8.190 nan 0.000 0.461 136 F N -0.432 119.520 119.950 0.002 0.000 2.727 136 F HA 0.313 4.830 4.527 -0.017 0.000 0.302 136 F C 1.090 176.892 175.800 0.002 0.000 1.097 136 F CA -0.897 57.105 58.000 0.002 0.000 1.330 136 F CB -0.572 38.429 39.000 0.002 0.000 1.084 136 F HN 0.125 nan 8.300 nan 0.000 0.578 137 N N 1.207 119.977 118.700 0.116 0.000 2.401 137 N HA -0.028 4.701 4.740 -0.018 0.000 0.255 137 N C 1.129 176.673 175.510 0.056 0.000 1.110 137 N CA 0.518 53.614 53.050 0.077 0.000 0.949 137 N CB 0.963 39.475 38.487 0.042 0.000 1.110 137 N HN 0.211 nan 8.380 nan 0.000 0.490 138 T N 1.078 115.668 114.554 0.060 0.000 3.081 138 T HA 0.165 4.504 4.350 -0.018 0.000 0.250 138 T C 0.848 175.566 174.700 0.030 0.000 1.100 138 T CA 0.296 62.423 62.100 0.045 0.000 1.038 138 T CB -0.085 68.812 68.868 0.048 0.000 0.962 138 T HN 0.405 nan 8.240 nan 0.000 0.516 139 L N 3.033 124.273 121.223 0.028 0.000 2.637 139 L HA 0.416 4.746 4.340 -0.018 0.000 0.241 139 L C -2.362 174.519 176.870 0.018 0.000 1.398 139 L CA -2.011 52.842 54.840 0.021 0.000 0.895 139 L CB 0.793 42.864 42.059 0.020 0.000 1.183 139 L HN 0.088 nan 8.230 nan 0.000 0.497 140 P HA -0.011 nan 4.420 nan 0.000 0.266 140 P C -0.169 177.139 177.300 0.013 0.000 1.195 140 P CA -0.181 62.926 63.100 0.013 0.000 0.768 140 P CB 0.711 32.416 31.700 0.009 0.000 0.838 141 M N 2.192 121.799 119.600 0.012 0.000 2.246 141 M HA 0.183 4.652 4.480 -0.018 0.000 0.350 141 M C 0.298 176.607 176.300 0.014 0.000 1.406 141 M CA 0.046 55.353 55.300 0.013 0.000 1.089 141 M CB -0.203 32.404 32.600 0.012 0.000 1.782 141 M HN 0.464 nan 8.290 nan 0.000 0.457 142 M N 2.370 121.979 119.600 0.014 0.000 2.403 142 M HA -0.087 4.382 4.480 -0.018 0.000 0.200 142 M C 0.091 176.400 176.300 0.015 0.000 0.565 142 M CA 0.958 56.267 55.300 0.016 0.000 0.507 142 M CB -1.289 31.323 32.600 0.020 0.000 1.535 142 M HN 1.149 nan 8.290 nan 0.000 0.891 143 G N 1.259 110.067 108.800 0.012 0.000 2.720 143 G HA2 0.128 4.078 3.960 -0.018 0.000 0.237 143 G HA3 0.128 4.078 3.960 -0.018 0.000 0.237 143 G C 0.815 175.721 174.900 0.010 0.000 1.239 143 G CA -0.204 44.903 45.100 0.011 0.000 0.847 143 G HN 0.563 nan 8.290 nan 0.000 0.593 144 K N 0.746 121.152 120.400 0.009 0.000 2.152 144 K HA -0.113 4.196 4.320 -0.018 0.000 0.206 144 K C 2.120 178.722 176.600 0.005 0.000 1.048 144 K CA 1.416 57.708 56.287 0.008 0.000 0.933 144 K CB -0.291 32.213 32.500 0.007 0.000 0.721 144 K HN 0.453 nan 8.250 nan 0.000 0.447 145 A N 1.847 124.670 122.820 0.005 0.000 2.532 145 A HA 0.081 4.390 4.320 -0.018 0.000 0.273 145 A C 0.457 178.043 177.584 0.003 0.000 1.342 145 A CA -0.273 51.766 52.037 0.003 0.000 0.929 145 A CB -0.279 18.723 19.000 0.003 0.000 1.051 145 A HN 0.226 nan 8.150 nan 0.000 0.521 146 S N 1.557 117.259 115.700 0.004 0.000 2.565 146 S HA 0.537 4.996 4.470 -0.018 0.000 0.274 146 S C -2.119 172.482 174.600 0.002 0.000 1.309 146 S CA -1.132 57.071 58.200 0.005 0.000 1.043 146 S CB 0.467 63.671 63.200 0.007 0.000 0.939 146 S HN 0.327 nan 8.310 nan 0.000 0.504 147 P HA 0.083 nan 4.420 nan 0.000 0.271 147 P C -0.289 177.011 177.300 -0.000 0.000 1.220 147 P CA -0.382 62.718 63.100 -0.001 0.000 0.768 147 P CB 0.753 32.453 31.700 0.000 0.000 0.848 148 V N 4.480 124.392 119.914 -0.004 0.000 2.390 148 V HA 0.031 4.140 4.120 -0.018 0.000 0.260 148 V C 0.826 176.919 176.094 -0.002 0.000 1.043 148 V CA -0.023 62.274 62.300 -0.006 0.000 1.047 148 V CB -0.844 30.970 31.823 -0.015 0.000 1.066 148 V HN 0.859 nan 8.190 nan 0.000 0.481 149 S N 6.586 122.288 115.700 0.004 0.000 2.527 149 S HA 0.008 4.467 4.470 -0.018 0.000 0.274 149 S C 0.657 175.260 174.600 0.006 0.000 1.349 149 S CA 0.465 58.669 58.200 0.007 0.000 1.011 149 S CB 0.657 63.864 63.200 0.011 0.000 0.837 149 S HN 0.708 nan 8.310 nan 0.000 0.524 150 L N 0.921 122.148 121.223 0.007 0.000 2.688 150 L HA 0.481 4.810 4.340 -0.018 0.000 0.216 150 L C 1.256 178.132 176.870 0.009 0.000 1.036 150 L CA 0.433 55.277 54.840 0.007 0.000 0.906 150 L CB -0.492 41.570 42.059 0.004 0.000 1.501 150 L HN 1.171 nan 8.230 nan 0.000 0.489 170 R N 0.344 120.844 120.500 -0.000 0.000 2.313 170 R HA 0.170 4.499 4.340 -0.018 0.000 0.199 170 R C 1.832 178.133 176.300 0.002 0.000 0.958 170 R CA 0.409 56.509 56.100 0.000 0.000 1.047 170 R CB 0.224 30.524 30.300 -0.000 0.000 0.955 170 R HN 0.079 nan 8.270 nan 0.000 0.481 171 R N 1.329 121.831 120.500 0.003 0.000 2.250 171 R HA 0.019 4.348 4.340 -0.018 0.000 0.194 171 R C 2.043 178.347 176.300 0.007 0.000 0.927 171 R CA 0.284 56.387 56.100 0.005 0.000 1.052 171 R CB 0.350 30.653 30.300 0.005 0.000 1.055 171 R HN 0.131 nan 8.270 nan 0.000 0.537 172 R N -0.016 120.487 120.500 0.005 0.000 2.153 172 R HA 0.044 4.373 4.340 -0.018 0.000 0.218 172 R C 1.439 177.743 176.300 0.006 0.000 1.072 172 R CA 0.847 56.951 56.100 0.006 0.000 0.990 172 R CB -0.116 30.186 30.300 0.004 0.000 0.889 172 R HN 0.084 nan 8.270 nan 0.000 0.452 173 I N 1.809 122.381 120.570 0.003 0.000 2.617 173 I HA -0.067 4.092 4.170 -0.018 0.000 0.256 173 I C 1.149 177.270 176.117 0.008 0.000 1.167 173 I CA 0.884 62.184 61.300 0.001 0.000 1.469 173 I CB -1.107 36.890 38.000 -0.005 0.000 1.098 173 I HN 0.238 nan 8.210 nan 0.000 0.436 174 N N 0.826 119.532 118.700 0.010 0.000 2.459 174 N HA -0.000 4.729 4.740 -0.018 0.000 0.181 174 N C 1.725 177.249 175.510 0.023 0.000 1.046 174 N CA 1.036 54.096 53.050 0.016 0.000 0.904 174 N CB 0.207 38.702 38.487 0.013 0.000 0.964 174 N HN 0.318 nan 8.380 nan 0.000 0.444 175 A N -0.345 122.487 122.820 0.021 0.000 1.924 175 A HA 0.138 4.448 4.320 -0.018 0.000 0.211 175 A C 2.000 179.605 177.584 0.035 0.000 1.198 175 A CA 0.341 52.393 52.037 0.025 0.000 0.657 175 A CB -0.172 18.840 19.000 0.019 0.000 0.852 175 A HN 0.178 nan 8.150 nan 0.000 0.454 176 M N -0.798 118.820 119.600 0.030 0.000 2.374 176 M HA -0.071 4.398 4.480 -0.018 0.000 0.264 176 M C 2.001 178.341 176.300 0.067 0.000 1.067 176 M CA 1.017 56.340 55.300 0.038 0.000 1.103 176 M CB -0.194 32.417 32.600 0.018 0.000 1.402 176 M HN 0.465 nan 8.290 nan 0.000 0.444 177 L N 0.332 121.591 121.223 0.061 0.000 2.049 177 L HA -0.169 4.160 4.340 -0.018 0.000 0.203 177 L C 2.496 179.450 176.870 0.141 0.000 1.074 177 L CA 1.748 56.645 54.840 0.094 0.000 0.749 177 L CB -0.624 41.467 42.059 0.052 0.000 0.907 177 L HN 0.316 nan 8.230 nan 0.000 0.439 178 Q N -1.107 118.744 119.800 0.085 0.000 2.364 178 Q HA -0.266 4.064 4.340 -0.018 0.000 0.209 178 Q C 1.428 177.465 176.000 0.061 0.000 0.977 178 Q CA 1.996 57.839 55.803 0.066 0.000 0.885 178 Q CB -0.174 28.589 28.738 0.041 0.000 0.941 178 Q HN 0.602 nan 8.270 nan 0.000 0.464 179 D N -0.909 119.537 120.400 0.076 0.000 2.271 179 D HA -0.125 4.504 4.640 -0.018 0.000 0.206 179 D C 1.469 177.818 176.300 0.080 0.000 0.967 179 D CA 0.492 54.529 54.000 0.062 0.000 0.867 179 D CB -0.096 40.738 40.800 0.056 0.000 0.960 179 D HN 0.452 nan 8.370 nan 0.000 0.509 180 Y N 1.187 121.487 120.300 -0.000 0.000 2.242 180 Y HA -0.083 4.465 4.550 -0.003 0.000 0.291 180 Y C 1.791 177.693 175.900 0.004 0.000 1.137 180 Y CA 1.364 59.461 58.100 -0.005 0.000 1.181 180 Y CB -0.022 38.434 38.460 -0.007 0.000 0.989 180 Y HN -0.127 nan 8.280 nan 0.000 0.527 181 E N 0.582 120.699 120.200 -0.139 0.000 2.006 181 E HA -0.203 4.136 4.350 -0.018 0.000 0.192 181 E C 2.263 178.769 176.600 -0.157 0.000 0.993 181 E CA 1.282 57.555 56.400 -0.212 0.000 0.808 181 E CB -1.165 28.510 29.700 -0.041 0.000 0.764 181 E HN 0.509 nan 8.360 nan 0.000 0.449 182 L N 1.556 122.741 121.223 -0.063 0.000 2.034 182 L HA -0.309 4.021 4.340 -0.018 0.000 0.217 182 L C 2.403 179.261 176.870 -0.020 0.000 1.077 182 L CA 2.076 56.898 54.840 -0.030 0.000 0.769 182 L CB -0.614 41.445 42.059 -0.001 0.000 0.890 182 L HN 0.098 nan 8.230 nan 0.000 0.435 183 Q N -0.867 118.915 119.800 -0.030 0.000 2.084 183 Q HA -0.191 4.138 4.340 -0.018 0.000 0.202 183 Q C 2.367 178.375 176.000 0.014 0.000 0.978 183 Q CA 1.845 57.660 55.803 0.021 0.000 0.844 183 Q CB -0.131 28.571 28.738 -0.061 0.000 0.898 183 Q HN 0.446 nan 8.270 nan 0.000 0.426 184 R N -0.279 120.112 120.500 -0.183 0.000 2.103 184 R HA -0.164 4.165 4.340 -0.018 0.000 0.242 184 R C 2.202 178.470 176.300 -0.053 0.000 1.142 184 R CA 1.773 57.758 56.100 -0.191 0.000 0.960 184 R CB -0.197 29.882 30.300 -0.369 0.000 0.858 184 R HN 0.251 nan 8.270 nan 0.000 0.439 185 R N 0.253 120.724 120.500 -0.049 0.000 2.093 185 R HA 0.030 4.359 4.340 -0.018 0.000 0.224 185 R C 2.289 178.578 176.300 -0.018 0.000 1.101 185 R CA 0.704 56.787 56.100 -0.029 0.000 0.979 185 R CB -0.195 30.082 30.300 -0.038 0.000 0.877 185 R HN 0.177 nan 8.270 nan 0.000 0.441 186 L N 0.338 121.566 121.223 0.009 0.000 2.362 186 L HA -0.117 4.212 4.340 -0.018 0.000 0.219 186 L C 1.109 177.783 176.870 -0.328 0.000 1.134 186 L CA 0.933 55.711 54.840 -0.104 0.000 0.807 186 L CB -0.168 41.859 42.059 -0.053 0.000 0.927 186 L HN 0.346 nan 8.230 nan 0.000 0.447 187 H N -1.636 117.409 119.070 -0.042 0.000 2.567 187 H HA 0.170 4.716 4.556 -0.016 0.000 0.267 187 H C 0.679 175.988 175.328 -0.031 0.000 1.148 187 H CA -0.070 55.959 56.048 -0.032 0.000 1.031 187 H CB 0.513 30.256 29.762 -0.030 0.000 1.691 187 H HN 0.162 nan 8.280 nan 0.000 0.588 188 S N 1.283 116.997 115.700 0.023 0.000 3.024 188 S HA 0.173 4.632 4.470 -0.018 0.000 0.316 188 S C 0.112 174.712 174.600 -0.000 0.000 1.197 188 S CA -0.372 57.833 58.200 0.008 0.000 1.097 188 S CB -0.083 63.111 63.200 -0.010 0.000 1.471 188 S HN 0.296 nan 8.310 nan 0.000 0.543 189 E N 2.097 122.305 120.200 0.014 0.000 2.155 189 E HA 0.295 4.634 4.350 -0.018 0.000 0.264 189 E C -0.138 176.467 176.600 0.009 0.000 0.886 189 E CA -0.416 55.987 56.400 0.007 0.000 0.752 189 E CB 1.353 31.060 29.700 0.012 0.000 1.133 189 E HN 0.655 nan 8.360 nan 0.000 0.414 190 Q N 0.000 119.802 119.800 0.003 0.000 0.000 190 Q HA 0.000 4.329 4.340 -0.018 0.000 0.000 190 Q CA 0.000 55.805 55.803 0.004 0.000 0.000 190 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 190 Q HN 0.000 nan 8.270 nan 0.000 0.000