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 1zy3_1_B DATA FIRST_RESID 201 DATA SEQUENCE IIKNIARHLA QVGDSMDRSI 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 201 I HA 0.000 4.171 4.170 0.002 0.000 0.288 201 I C 0.000 176.119 176.117 0.003 0.000 1.063 201 I CA 0.000 61.301 61.300 0.002 0.000 1.566 201 I CB 0.000 38.001 38.000 0.002 0.000 1.214 202 I N 0.594 121.166 120.570 0.004 0.000 2.796 202 I HA 0.365 4.537 4.170 0.004 0.000 0.277 202 I C -0.231 175.892 176.117 0.011 0.000 1.331 202 I CA -0.472 60.831 61.300 0.005 0.000 0.983 202 I CB 0.400 38.400 38.000 0.001 0.000 1.410 202 I HN -0.158 8.056 8.210 0.005 0.000 0.561 203 K N 4.220 124.627 120.400 0.012 0.000 2.148 203 K HA -0.398 3.932 4.320 0.017 0.000 0.204 203 K C 1.426 178.041 176.600 0.026 0.000 1.050 203 K CA 2.839 59.136 56.287 0.017 0.000 0.942 203 K CB -0.023 32.485 32.500 0.013 0.000 0.724 203 K HN 0.454 8.710 8.250 0.010 0.000 0.446 204 N N 0.028 118.744 118.700 0.026 0.000 2.120 204 N HA -0.208 4.559 4.740 0.045 0.000 0.188 204 N C 1.832 177.379 175.510 0.061 0.000 1.024 204 N CA 2.833 55.907 53.050 0.040 0.000 0.852 204 N CB -0.364 38.141 38.487 0.029 0.000 1.003 204 N HN -0.032 8.343 8.380 0.018 0.016 0.424 205 I N -1.137 119.455 120.570 0.036 0.000 2.252 205 I HA -0.370 3.817 4.170 0.030 0.000 0.245 205 I C 1.506 177.664 176.117 0.068 0.000 1.102 205 I CA 1.637 62.958 61.300 0.035 0.000 1.385 205 I CB -1.201 36.799 38.000 -0.001 0.000 1.064 205 I HN -0.290 7.933 8.210 0.021 0.000 0.414 206 A N -0.651 122.197 122.820 0.046 0.000 1.933 206 A HA -0.321 4.024 4.320 0.040 0.000 0.218 206 A C 2.096 179.710 177.584 0.051 0.000 1.175 206 A CA 3.235 55.297 52.037 0.042 0.000 0.628 206 A CB -0.769 18.246 19.000 0.025 0.000 0.814 206 A HN 0.093 8.198 8.150 0.033 0.065 0.444 207 R N -1.555 118.978 120.500 0.055 0.000 2.115 207 R HA -0.360 3.994 4.340 0.024 0.000 0.230 207 R C 1.766 178.096 176.300 0.051 0.000 1.111 207 R CA 3.147 59.273 56.100 0.042 0.000 0.976 207 R CB -0.186 30.136 30.300 0.036 0.000 0.870 207 R HN 0.211 8.317 8.270 0.054 0.197 0.445 208 H N 0.855 119.925 119.070 -0.000 0.000 2.270 208 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 208 H C 2.238 177.566 175.328 -0.000 0.000 1.077 208 H CA 4.357 60.405 56.048 -0.000 0.000 1.294 208 H CB 0.665 30.427 29.762 -0.000 0.000 1.371 208 H HN -0.506 7.771 8.280 0.189 0.117 0.491 209 L N -3.754 117.555 121.223 0.144 0.000 2.131 209 L HA -0.235 4.158 4.340 0.089 0.000 0.210 209 L C 1.975 178.859 176.870 0.024 0.000 1.092 209 L CA 3.302 58.188 54.840 0.077 0.000 0.759 209 L CB -1.089 41.010 42.059 0.066 0.000 0.903 209 L HN -0.468 7.863 8.230 0.169 0.000 0.435 210 A N 0.334 123.164 122.820 0.017 0.000 1.845 210 A HA -0.397 3.925 4.320 0.003 0.000 0.215 210 A C 2.083 179.655 177.584 -0.021 0.000 1.195 210 A CA 3.065 55.102 52.037 0.000 0.000 0.616 210 A CB -0.738 18.264 19.000 0.004 0.000 0.832 210 A HN -0.059 8.016 8.150 0.034 0.095 0.443 211 Q N -1.474 118.301 119.800 -0.043 0.000 2.084 211 Q HA -0.349 3.965 4.340 -0.044 0.000 0.202 211 Q C 2.795 178.750 176.000 -0.075 0.000 0.978 211 Q CA 3.157 58.922 55.803 -0.063 0.000 0.844 211 Q CB 0.023 28.707 28.738 -0.089 0.000 0.898 211 Q HN 0.110 8.246 8.270 -0.041 0.109 0.426 212 V N 0.402 120.254 119.914 -0.103 0.000 2.343 212 V HA -0.275 3.789 4.120 -0.093 0.000 0.247 212 V C 2.499 178.571 176.094 -0.037 0.000 1.051 212 V CA 3.993 66.242 62.300 -0.085 0.000 1.036 212 V CB -0.840 30.930 31.823 -0.087 0.000 0.654 212 V HN 0.296 8.411 8.190 -0.125 0.000 0.451 213 G N -0.599 108.189 108.800 -0.021 0.000 2.402 213 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.216 213 G HA3 -0.321 3.688 3.960 -0.003 -0.051 0.216 213 G C 1.059 175.952 174.900 -0.012 0.000 1.162 213 G CA 2.206 47.300 45.100 -0.009 0.000 0.777 213 G HN 0.215 8.385 8.290 -0.021 0.108 0.539 214 D N 2.122 122.512 120.400 -0.016 0.000 2.097 214 D HA -0.244 4.390 4.640 -0.010 0.000 0.195 214 D C 2.595 178.885 176.300 -0.016 0.000 0.989 214 D CA 3.336 57.328 54.000 -0.015 0.000 0.827 214 D CB -0.355 40.435 40.800 -0.016 0.000 0.966 214 D HN 0.199 8.557 8.370 -0.019 0.000 0.456 215 S N -0.321 115.366 115.700 -0.023 0.000 2.357 215 S HA -0.259 4.200 4.470 -0.019 0.000 0.221 215 S C 2.058 176.648 174.600 -0.017 0.000 1.031 215 S CA 3.325 61.512 58.200 -0.022 0.000 0.982 215 S CB -0.050 63.132 63.200 -0.031 0.000 0.853 215 S HN -0.124 8.168 8.310 -0.030 0.000 0.458 216 M N 2.502 122.092 119.600 -0.016 0.000 2.117 216 M HA -0.302 4.172 4.480 -0.010 0.000 0.262 216 M C 1.934 178.230 176.300 -0.007 0.000 1.065 216 M CA 2.884 58.177 55.300 -0.011 0.000 1.114 216 M CB 0.063 32.658 32.600 -0.008 0.000 1.361 216 M HN -0.087 8.191 8.290 -0.020 0.000 0.408 217 D N 0.090 120.486 120.400 -0.007 0.000 2.084 217 D HA -0.231 4.407 4.640 -0.003 0.000 0.194 217 D C 2.698 178.995 176.300 -0.005 0.000 0.990 217 D CA 2.879 56.876 54.000 -0.005 0.000 0.826 217 D CB 0.179 40.977 40.800 -0.004 0.000 0.971 217 D HN -0.020 8.345 8.370 -0.008 0.000 0.453 218 R N -0.482 120.014 120.500 -0.006 0.000 2.849 218 R HA 0.031 4.368 4.340 -0.005 0.000 0.238 218 R C -1.109 175.187 176.300 -0.006 0.000 1.403 218 R CA -1.284 54.812 56.100 -0.006 0.000 1.303 218 R CB -1.905 28.391 30.300 -0.007 0.000 1.191 218 R HN -0.569 7.696 8.270 -0.008 0.000 0.533 219 S N -3.002 112.694 115.700 -0.006 0.000 3.598 219 S HA -0.387 4.081 4.470 -0.005 0.000 0.602 219 S C -0.514 174.082 174.600 -0.007 0.000 0.614 219 S CA 0.643 58.840 58.200 -0.005 0.000 1.417 219 S CB -1.137 62.060 63.200 -0.004 0.000 0.922 219 S HN -0.359 7.802 8.310 -0.005 0.146 0.924 220 I N 0.000 120.565 120.570 -0.008 0.000 0.000 220 I HA 0.000 4.242 4.170 -0.013 -0.080 0.000 220 I CA 0.000 61.294 61.300 -0.011 0.000 0.000 220 I CB 0.000 37.993 38.000 -0.012 0.000 0.000 220 I HN 0.000 8.206 8.210 -0.007 0.000 0.000