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 1dxz_4_A DATA FIRST_RESID 236 DATA SEQUENCE PTDSGEKMTL SISVLLSLTV FLLVIVELIP ST 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 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P C 0.000 177.300 177.300 -0.001 0.000 1.155 236 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 236 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 237 T N -1.174 113.379 114.554 -0.001 0.000 3.009 237 T HA 0.106 4.455 4.350 -0.001 0.000 0.258 237 T C -1.018 173.681 174.700 -0.001 0.000 1.063 237 T CA 1.643 63.742 62.100 -0.001 0.000 1.139 237 T CB 0.233 69.100 68.868 -0.001 0.000 0.890 237 T HN -0.027 8.212 8.240 -0.001 0.000 0.471 238 D N -1.806 118.594 120.400 -0.000 0.000 2.367 238 D HA -0.044 4.596 4.640 -0.000 0.000 0.176 238 D C -0.559 175.741 176.300 -0.000 0.000 0.959 238 D CA 0.056 54.056 54.000 -0.000 0.000 0.952 238 D CB 1.545 42.344 40.800 -0.000 0.000 4.022 238 D HN -0.636 7.734 8.370 -0.000 0.000 0.476 239 S N 4.604 120.304 115.700 0.000 0.000 2.365 239 S HA -0.218 4.252 4.470 0.000 0.000 0.225 239 S C 1.768 176.368 174.600 0.001 0.000 1.039 239 S CA 2.641 60.842 58.200 0.000 0.000 1.033 239 S CB -0.086 63.114 63.200 0.001 0.000 0.887 239 S HN 0.343 8.653 8.310 0.000 0.000 0.447 240 G N -0.944 107.857 108.800 0.001 0.000 2.650 240 G HA2 -0.070 3.890 3.960 0.001 0.000 0.214 240 G HA3 -0.070 3.890 3.960 0.001 0.000 0.214 240 G C 0.863 175.763 174.900 0.001 0.000 1.136 240 G CA 0.643 45.743 45.100 0.001 0.000 0.789 240 G HN 0.386 8.664 8.290 0.000 0.012 0.536 241 E N 2.296 122.496 120.200 0.000 0.000 2.107 241 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 241 E C 1.830 178.430 176.600 -0.000 0.000 0.982 241 E CA 2.829 59.229 56.400 -0.000 0.000 0.809 241 E CB -0.033 29.667 29.700 -0.001 0.000 0.756 241 E HN -0.256 7.929 8.360 0.000 0.175 0.459 242 K N -0.046 120.354 120.400 0.000 0.000 2.057 242 K HA -0.243 4.077 4.320 0.000 0.000 0.207 242 K C 2.628 179.229 176.600 0.001 0.000 1.049 242 K CA 2.745 59.032 56.287 0.000 0.000 0.931 242 K CB -0.370 32.130 32.500 0.001 0.000 0.714 242 K HN -0.627 7.623 8.250 0.000 0.000 0.440 243 M N -1.684 117.917 119.600 0.001 0.000 2.099 243 M HA -0.211 4.270 4.480 0.003 0.000 0.262 243 M C 2.407 178.709 176.300 0.002 0.000 1.067 243 M CA 2.933 58.235 55.300 0.002 0.000 1.124 243 M CB -0.751 31.851 32.600 0.002 0.000 1.353 243 M HN -0.622 7.586 8.290 0.001 0.082 0.410 244 T N 2.540 117.095 114.554 0.002 0.000 2.833 244 T HA -0.321 4.030 4.350 0.002 0.000 0.269 244 T C 2.077 176.778 174.700 0.001 0.000 1.054 244 T CA 4.995 67.096 62.100 0.001 0.000 1.135 244 T CB -0.480 68.389 68.868 0.001 0.000 0.869 244 T HN 0.099 8.225 8.240 0.001 0.114 0.466 245 L N 1.441 122.664 121.223 0.000 0.000 2.017 245 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 245 L C 2.725 179.596 176.870 0.001 0.000 1.073 245 L CA 3.331 58.170 54.840 -0.000 0.000 0.745 245 L CB -0.345 41.714 42.059 -0.001 0.000 0.894 245 L HN 0.268 8.303 8.230 0.000 0.195 0.432 246 S N 0.052 115.754 115.700 0.003 0.000 2.383 246 S HA -0.313 4.160 4.470 0.005 0.000 0.229 246 S C 2.323 176.927 174.600 0.007 0.000 1.030 246 S CA 3.789 61.992 58.200 0.005 0.000 1.002 246 S CB -0.427 62.776 63.200 0.005 0.000 0.829 246 S HN -0.354 7.869 8.310 0.002 0.088 0.467 247 I N 1.089 121.663 120.570 0.006 0.000 2.233 247 I HA -0.405 3.771 4.170 0.009 0.000 0.243 247 I C 1.770 177.892 176.117 0.008 0.000 1.093 247 I CA 3.924 65.229 61.300 0.007 0.000 1.380 247 I CB -0.129 37.875 38.000 0.006 0.000 1.067 247 I HN 0.048 8.157 8.210 0.004 0.104 0.413 248 S N 0.603 116.305 115.700 0.004 0.000 2.419 248 S HA -0.268 4.204 4.470 0.003 0.000 0.235 248 S C 1.765 176.366 174.600 0.002 0.000 1.019 248 S CA 3.298 61.499 58.200 0.002 0.000 0.982 248 S CB -0.594 62.605 63.200 -0.002 0.000 0.789 248 S HN 0.334 8.534 8.310 0.003 0.111 0.490 249 V N 1.400 121.316 119.914 0.004 0.000 2.403 249 V HA -0.166 3.952 4.120 -0.003 0.000 0.239 249 V C 1.145 177.249 176.094 0.016 0.000 1.041 249 V CA 3.447 65.749 62.300 0.004 0.000 1.051 249 V CB 0.481 32.306 31.823 0.003 0.000 0.704 249 V HN -0.510 7.538 8.190 0.004 0.145 0.472 250 L N -1.219 120.015 121.223 0.018 0.000 2.093 250 L HA -0.369 3.990 4.340 0.032 0.000 0.208 250 L C 2.539 179.428 176.870 0.032 0.000 1.085 250 L CA 3.279 58.135 54.840 0.026 0.000 0.755 250 L CB -0.487 41.584 42.059 0.020 0.000 0.904 250 L HN 0.237 8.363 8.230 0.013 0.111 0.435 251 L N -1.096 120.142 121.223 0.026 0.000 2.056 251 L HA -0.350 4.007 4.340 0.028 0.000 0.207 251 L C 1.774 178.669 176.870 0.041 0.000 1.078 251 L CA 3.710 58.567 54.840 0.028 0.000 0.749 251 L CB -0.563 41.508 42.059 0.019 0.000 0.901 251 L HN 0.403 8.521 8.230 0.019 0.123 0.433 252 S N -0.984 114.738 115.700 0.037 0.000 2.383 252 S HA -0.217 4.282 4.470 0.049 0.000 0.227 252 S C 2.086 176.744 174.600 0.096 0.000 1.026 252 S CA 3.236 61.463 58.200 0.045 0.000 0.981 252 S CB -0.452 62.753 63.200 0.009 0.000 0.818 252 S HN -0.506 7.748 8.310 0.025 0.071 0.472 253 L N 1.318 122.595 121.223 0.091 0.000 2.093 253 L HA -0.133 4.346 4.340 0.231 0.000 0.208 253 L C 2.049 179.011 176.870 0.153 0.000 1.085 253 L CA 2.926 57.857 54.840 0.152 0.000 0.755 253 L CB -0.933 41.187 42.059 0.102 0.000 0.904 253 L HN 0.518 8.575 8.230 0.058 0.208 0.435 254 T N 1.699 116.306 114.554 0.089 0.000 2.857 254 T HA -0.287 4.089 4.350 0.044 0.000 0.266 254 T C 2.356 177.091 174.700 0.058 0.000 1.048 254 T CA 5.144 67.278 62.100 0.057 0.000 1.139 254 T CB -0.246 68.644 68.868 0.037 0.000 0.874 254 T HN 0.391 8.460 8.240 0.072 0.214 0.455 255 V N 2.304 122.266 119.914 0.081 0.000 2.358 255 V HA -0.398 3.752 4.120 0.050 0.000 0.246 255 V C 1.337 177.505 176.094 0.123 0.000 1.047 255 V CA 4.319 66.668 62.300 0.081 0.000 1.035 255 V CB -0.603 31.266 31.823 0.076 0.000 0.658 255 V HN 0.218 8.349 8.190 0.082 0.108 0.452 256 F N 1.518 121.468 119.950 -0.000 0.000 2.186 256 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 256 F C 1.773 177.573 175.800 -0.000 0.000 1.090 256 F CA 3.124 61.124 58.000 -0.000 0.000 1.307 256 F CB -0.178 38.822 39.000 -0.000 0.000 1.019 256 F HN 0.058 8.410 8.300 0.274 0.113 0.489 257 L N -0.391 120.776 121.223 -0.093 0.000 2.093 257 L HA -0.298 3.835 4.340 -0.346 0.000 0.208 257 L C 1.386 178.169 176.870 -0.145 0.000 1.085 257 L CA 3.018 57.747 54.840 -0.185 0.000 0.755 257 L CB -0.348 41.674 42.059 -0.061 0.000 0.904 257 L HN 0.211 8.291 8.230 0.089 0.203 0.435 258 L N -0.783 120.399 121.223 -0.068 0.000 2.017 258 L HA -0.426 3.886 4.340 -0.048 0.000 0.208 258 L C 2.017 178.846 176.870 -0.068 0.000 1.073 258 L CA 3.299 58.110 54.840 -0.048 0.000 0.745 258 L CB -0.266 41.786 42.059 -0.011 0.000 0.894 258 L HN 0.132 8.142 8.230 -0.023 0.206 0.432 259 V N -0.951 118.922 119.914 -0.068 0.000 2.392 259 V HA -0.416 3.887 4.120 -0.028 -0.199 0.249 259 V C 2.869 178.888 176.094 -0.127 0.000 1.059 259 V CA 4.254 66.517 62.300 -0.062 0.000 1.051 259 V CB -0.602 31.225 31.823 0.006 0.000 0.658 259 V HN 0.249 8.238 8.190 -0.040 0.177 0.455 260 I N -0.525 119.900 120.570 -0.241 0.000 2.286 260 I HA -0.423 3.616 4.170 -0.219 0.000 0.245 260 I C 1.872 177.905 176.117 -0.139 0.000 1.104 260 I CA 4.302 65.455 61.300 -0.246 0.000 1.397 260 I CB -0.047 37.721 38.000 -0.387 0.000 1.072 260 I HN -0.359 7.552 8.210 -0.308 0.114 0.417 261 V N -0.181 119.663 119.914 -0.116 0.000 2.913 261 V HA -0.395 3.682 4.120 -0.071 0.000 0.260 261 V C 1.515 177.577 176.094 -0.054 0.000 1.098 261 V CA 3.452 65.708 62.300 -0.074 0.000 1.121 261 V CB -0.879 30.908 31.823 -0.061 0.000 0.714 261 V HN -0.087 7.825 8.190 -0.133 0.199 0.487 262 E N -0.492 119.675 120.200 -0.054 0.000 2.076 262 E HA -0.229 4.105 4.350 -0.028 0.000 0.190 262 E C 1.643 178.222 176.600 -0.034 0.000 0.979 262 E CA 2.473 58.852 56.400 -0.036 0.000 0.807 262 E CB 0.442 30.126 29.700 -0.027 0.000 0.761 262 E HN -0.212 7.951 8.360 -0.069 0.155 0.454 263 L N -1.435 119.762 121.223 -0.044 0.000 2.131 263 L HA -0.201 4.125 4.340 -0.023 0.000 0.206 263 L C 1.869 178.719 176.870 -0.034 0.000 1.087 263 L CA 2.614 57.433 54.840 -0.035 0.000 0.767 263 L CB 0.192 42.229 42.059 -0.037 0.000 0.917 263 L HN -0.457 7.638 8.230 -0.062 0.098 0.441 264 I N -0.152 120.391 120.570 -0.045 0.000 2.087 264 I HA -0.290 3.858 4.170 -0.037 0.000 0.240 264 I C -0.785 175.316 176.117 -0.027 0.000 1.054 264 I CA 5.437 66.714 61.300 -0.038 0.000 1.311 264 I CB -1.811 36.162 38.000 -0.045 0.000 1.024 264 I HN 0.270 8.336 8.210 -0.059 0.109 0.402 265 P HA 0.111 4.522 4.420 -0.016 0.000 0.230 265 P C -1.506 175.785 177.300 -0.015 0.000 1.791 265 P CA -0.064 63.025 63.100 -0.018 0.000 1.020 265 P CB -1.819 29.870 31.700 -0.018 0.000 1.977 266 S N 1.702 117.394 115.700 -0.014 0.000 6.541 266 S HA 0.103 4.568 4.470 -0.009 0.000 0.087 266 S C -1.238 173.356 174.600 -0.009 0.000 1.262 266 S CA 0.875 59.068 58.200 -0.011 0.000 1.323 266 S CB 1.126 64.320 63.200 -0.011 0.000 1.739 266 S HN 0.202 8.440 8.310 -0.015 0.062 0.531 267 T N 0.000 114.547 114.554 -0.011 0.000 0.000 267 T HA 0.000 4.346 4.350 -0.006 0.000 0.000 267 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 267 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 267 T HN 0.000 8.122 8.240 -0.015 0.109 0.000