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 1y4e_1_A DATA FIRST_RESID 155 DATA SEQUENCE FLQSDVFFLF LLPPIILDAG YFLPLR 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 155 F HA 0.000 4.533 4.527 0.009 0.000 0.279 155 F C 0.000 175.808 175.800 0.013 0.000 0.967 155 F CA 0.000 58.008 58.000 0.014 0.000 1.383 155 F CB 0.000 39.009 39.000 0.016 0.000 1.145 156 L N 0.180 121.533 121.223 0.218 0.000 2.811 156 L HA 0.572 4.968 4.340 0.093 0.000 0.251 156 L C -1.220 175.688 176.870 0.064 0.000 0.971 156 L CA -0.045 54.854 54.840 0.099 0.000 0.990 156 L CB 2.186 44.272 42.059 0.044 0.000 1.320 156 L HN 0.595 8.978 8.230 0.256 0.000 0.473 157 Q N 1.964 121.796 119.800 0.054 0.000 1.654 157 Q HA -0.008 4.341 4.340 0.015 0.000 0.164 157 Q C 0.005 176.029 176.000 0.039 0.000 0.649 157 Q CA -0.004 55.817 55.803 0.031 0.000 0.708 157 Q CB -0.110 28.642 28.738 0.023 0.000 1.177 157 Q HN 0.401 8.713 8.270 0.070 0.000 0.367 158 S N 2.522 118.257 115.700 0.059 0.000 4.053 158 S HA -0.120 4.394 4.470 0.073 0.000 0.184 158 S C -0.129 174.551 174.600 0.134 0.000 1.324 158 S CA -0.193 58.058 58.200 0.085 0.000 0.956 158 S CB -0.867 62.383 63.200 0.084 0.000 1.503 158 S HN -0.122 8.229 8.310 0.069 0.000 0.440 159 D N 1.484 121.948 120.400 0.106 0.000 3.821 159 D HA -0.390 4.290 4.640 0.066 0.000 0.204 159 D C 0.559 176.859 176.300 -0.001 0.000 1.303 159 D CA 3.443 57.507 54.000 0.106 0.000 2.340 159 D CB -0.354 40.622 40.800 0.293 0.000 1.233 159 D HN 0.860 9.194 8.370 0.073 0.079 0.420 160 V N -2.760 117.170 119.914 0.026 0.000 0.402 160 V HA -0.478 3.642 4.120 -0.001 0.000 0.092 160 V C -0.672 175.279 176.094 -0.239 0.000 2.689 160 V CA 2.993 65.210 62.300 -0.139 0.000 3.787 160 V CB -1.008 30.599 31.823 -0.359 0.000 1.047 160 V HN 0.559 8.746 8.190 0.134 0.082 1.102 161 F N -0.944 118.841 119.950 -0.275 0.000 2.293 161 F HA -0.263 4.050 4.527 -0.358 0.000 0.300 161 F C 1.860 177.679 175.800 0.033 0.000 1.086 161 F CA 3.090 60.951 58.000 -0.232 0.000 1.375 161 F CB 0.039 38.862 39.000 -0.294 0.000 1.045 161 F HN -0.738 7.403 8.300 -0.095 0.101 0.516 162 F N -1.403 118.694 119.950 0.245 0.000 2.039 162 F HA -0.353 4.284 4.527 0.183 0.000 0.294 162 F C 1.855 177.778 175.800 0.204 0.000 1.130 162 F CA 4.158 62.272 58.000 0.189 0.000 1.189 162 F CB -0.252 38.821 39.000 0.122 0.000 0.983 162 F HN -0.407 8.015 8.300 0.247 0.026 0.471 163 L N -4.041 117.431 121.223 0.416 0.000 2.633 163 L HA -0.335 4.151 4.340 0.244 0.000 0.235 163 L C 1.582 178.658 176.870 0.344 0.000 1.163 163 L CA 1.603 56.623 54.840 0.301 0.000 0.859 163 L CB -0.325 41.877 42.059 0.239 0.000 0.973 163 L HN -0.051 8.426 8.230 0.411 0.000 0.451 164 F N -1.406 118.637 119.950 0.155 0.000 2.049 164 F HA -0.226 4.342 4.527 0.070 0.000 0.288 164 F C 1.634 177.510 175.800 0.127 0.000 1.141 164 F CA 2.212 60.282 58.000 0.117 0.000 1.165 164 F CB 0.077 39.156 39.000 0.132 0.000 1.012 164 F HN -0.962 7.519 8.300 0.531 0.138 0.475 165 L N -1.869 119.562 121.223 0.347 0.000 1.976 165 L HA -0.204 4.216 4.340 0.133 0.000 0.209 165 L C 0.171 177.129 176.870 0.148 0.000 1.071 165 L CA 2.816 57.776 54.840 0.200 0.000 0.746 165 L CB 0.951 43.135 42.059 0.208 0.000 0.890 165 L HN -0.677 7.840 8.230 0.478 0.000 0.432 166 L N -5.926 115.410 121.223 0.188 0.000 2.612 166 L HA 0.257 4.664 4.340 0.111 0.000 0.256 166 L C -2.800 174.169 176.870 0.165 0.000 0.949 166 L CA -2.473 52.454 54.840 0.144 0.000 0.867 166 L CB 3.635 45.764 42.059 0.116 0.000 1.417 166 L HN -0.710 7.671 8.230 0.252 0.000 0.414 167 P HA 0.235 4.719 4.420 0.108 0.000 0.265 167 P C -1.486 175.850 177.300 0.059 0.000 1.222 167 P CA -1.477 61.676 63.100 0.090 0.000 0.767 167 P CB -0.435 31.301 31.700 0.061 0.000 0.801 168 P HA 0.193 4.621 4.420 0.014 0.000 0.243 168 P C -1.521 175.732 177.300 -0.079 0.000 1.668 168 P CA -0.514 62.548 63.100 -0.064 0.000 0.898 168 P CB -1.179 30.326 31.700 -0.325 0.000 1.637 169 I N -0.931 119.623 120.570 -0.028 0.000 2.201 169 I HA -0.367 3.776 4.170 -0.045 0.000 0.233 169 I C 0.642 176.754 176.117 -0.009 0.000 1.067 169 I CA 2.289 63.574 61.300 -0.024 0.000 1.354 169 I CB 0.219 38.215 38.000 -0.007 0.000 1.108 169 I HN -0.480 7.614 8.210 -0.002 0.116 0.411 170 I N -3.680 116.893 120.570 0.006 0.000 2.206 170 I HA -0.347 3.826 4.170 0.005 0.000 0.239 170 I C 1.822 177.955 176.117 0.027 0.000 1.078 170 I CA 3.085 64.391 61.300 0.010 0.000 1.367 170 I CB 0.064 38.068 38.000 0.007 0.000 1.078 170 I HN -0.404 7.812 8.210 0.009 0.000 0.413 171 L N -3.709 117.538 121.223 0.040 0.000 1.994 171 L HA -0.365 4.003 4.340 0.047 0.000 0.208 171 L C 1.177 178.129 176.870 0.135 0.000 1.071 171 L CA 3.576 58.457 54.840 0.068 0.000 0.745 171 L CB -0.578 41.523 42.059 0.070 0.000 0.892 171 L HN -0.234 8.017 8.230 0.035 0.000 0.431 172 D N -2.071 118.395 120.400 0.109 0.000 2.352 172 D HA -0.135 4.648 4.640 0.239 0.000 0.232 172 D C -0.028 176.300 176.300 0.046 0.000 1.055 172 D CA 1.767 55.828 54.000 0.101 0.000 0.891 172 D CB -0.500 40.276 40.800 -0.040 0.000 0.897 172 D HN -0.182 8.228 8.370 0.066 0.000 0.529 173 A N -1.360 121.490 122.820 0.049 0.000 1.823 173 A HA -0.141 4.178 4.320 -0.003 0.000 0.214 173 A C 1.056 178.672 177.584 0.053 0.000 1.225 173 A CA 2.359 54.411 52.037 0.025 0.000 0.604 173 A CB 0.417 19.426 19.000 0.014 0.000 0.878 173 A HN -0.352 7.592 8.150 0.059 0.241 0.450 174 G N -5.278 103.571 108.800 0.082 0.000 3.159 174 G HA2 0.107 4.124 3.960 0.094 0.000 0.232 174 G HA3 0.107 4.112 3.960 0.074 0.000 0.232 174 G C -0.230 174.815 174.900 0.242 0.000 1.116 174 G CA -0.655 44.512 45.100 0.111 0.000 0.767 174 G HN -0.245 8.088 8.290 0.072 0.000 0.547 175 Y N -0.746 119.587 120.300 0.055 0.000 2.729 175 Y HA -0.507 4.257 4.550 0.072 -0.171 0.483 175 Y C -0.816 175.183 175.900 0.164 0.000 1.111 175 Y CA 3.050 61.207 58.100 0.094 0.000 2.927 175 Y CB -1.424 37.093 38.460 0.096 0.000 0.984 175 Y HN -0.204 8.162 8.280 0.231 0.053 0.571 176 F N -2.175 117.819 119.950 0.074 0.000 2.622 176 F HA 0.169 4.637 4.527 -0.097 0.000 0.288 176 F C 0.935 176.736 175.800 0.002 0.000 1.120 176 F CA -0.193 57.798 58.000 -0.016 0.000 1.423 176 F CB 1.595 40.606 39.000 0.017 0.000 1.127 176 F HN -0.016 8.457 8.300 0.414 0.076 0.588 177 L N 0.052 121.223 121.223 -0.088 0.000 2.046 177 L HA -0.223 3.916 4.340 -0.335 0.000 0.208 177 L C -0.824 175.939 176.870 -0.178 0.000 1.077 177 L CA 5.042 59.769 54.840 -0.189 0.000 0.747 177 L CB -3.151 38.876 42.059 -0.053 0.000 0.896 177 L HN -0.873 7.301 8.230 0.095 0.113 0.432 178 P HA -0.228 4.159 4.420 -0.055 0.000 0.218 178 P C 0.351 177.591 177.300 -0.099 0.000 1.146 178 P CA 2.370 65.430 63.100 -0.067 0.000 0.813 178 P CB -0.418 31.271 31.700 -0.020 0.000 0.778 179 L N -4.641 116.490 121.223 -0.154 0.000 2.465 179 L HA -0.100 4.190 4.340 -0.084 0.000 0.224 179 L C 0.371 177.133 176.870 -0.181 0.000 1.145 179 L CA 0.798 55.550 54.840 -0.147 0.000 0.834 179 L CB 0.064 42.045 42.059 -0.131 0.000 0.944 179 L HN -0.477 7.509 8.230 -0.185 0.134 0.451 180 R N 0.000 120.363 120.500 -0.228 0.000 2.786 180 R HA 0.000 4.262 4.340 -0.131 0.000 0.208 180 R CA 0.000 55.988 56.100 -0.186 0.000 0.921 180 R CB 0.000 30.151 30.300 -0.249 0.000 0.687 180 R HN 0.000 7.919 8.270 -0.249 0.202 0.535