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 1zsg_1_B DATA FIRST_RESID 183 DATA SEQUENCE DATPPPVIAP RPEHTKSVYT RS 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 183 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 183 D C 0.000 176.300 176.300 -0.000 0.000 2.045 183 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 183 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 184 A N 3.087 125.907 122.820 -0.000 0.000 2.385 184 A HA 0.334 4.654 4.320 -0.000 0.000 0.290 184 A C -0.727 176.857 177.584 -0.000 0.000 1.094 184 A CA 0.312 52.349 52.037 -0.000 0.000 0.729 184 A CB 1.355 20.355 19.000 -0.000 0.000 1.194 184 A HN 0.230 8.380 8.150 -0.000 0.000 0.442 185 T N 2.005 116.559 114.554 -0.000 0.000 2.794 185 T HA 0.160 4.509 4.350 -0.001 0.000 0.296 185 T C -1.154 173.546 174.700 -0.001 0.000 0.949 185 T CA -1.889 60.211 62.100 -0.001 0.000 1.101 185 T CB 0.420 69.288 68.868 -0.000 0.000 0.905 185 T HN -0.128 8.112 8.240 -0.000 0.000 0.516 186 P HA 0.208 4.628 4.420 -0.001 0.000 0.281 186 P C -1.755 175.544 177.300 -0.001 0.000 1.252 186 P CA -1.548 61.552 63.100 -0.001 0.000 0.778 186 P CB 0.042 31.742 31.700 -0.001 0.000 0.895 187 P HA -0.060 4.360 4.420 -0.001 0.000 0.216 187 P C -2.014 175.285 177.300 -0.001 0.000 1.157 187 P CA 1.195 64.295 63.100 -0.001 0.000 0.880 187 P CB -1.021 30.679 31.700 -0.000 0.000 0.791 188 P HA -0.034 4.385 4.420 -0.002 0.000 0.264 188 P C -1.385 175.913 177.300 -0.002 0.000 1.236 188 P CA -0.179 62.919 63.100 -0.002 0.000 0.811 188 P CB -0.274 31.425 31.700 -0.003 0.000 0.840 189 V N 2.796 122.709 119.914 -0.002 0.000 2.439 189 V HA 0.247 4.365 4.120 -0.002 0.000 0.282 189 V C 0.051 176.143 176.094 -0.003 0.000 1.039 189 V CA -0.519 61.779 62.300 -0.002 0.000 0.913 189 V CB 1.298 33.120 31.823 -0.002 0.000 0.983 189 V HN -0.297 7.892 8.190 -0.002 0.000 0.460 190 I N 2.000 122.568 120.570 -0.003 0.000 9.040 190 I HA -0.313 3.855 4.170 -0.004 0.000 0.126 190 I C -0.059 176.054 176.117 -0.006 0.000 1.858 190 I CA -0.295 61.003 61.300 -0.004 0.000 2.052 190 I CB 0.127 38.125 38.000 -0.004 0.000 3.929 190 I HN 0.046 8.254 8.210 -0.003 0.000 0.174 191 A N 6.185 129.000 122.820 -0.007 0.000 2.507 191 A HA 0.114 4.428 4.320 -0.010 0.000 0.235 191 A C -1.431 176.144 177.584 -0.014 0.000 1.070 191 A CA -1.128 50.903 52.037 -0.011 0.000 0.768 191 A CB -0.182 18.812 19.000 -0.011 0.000 1.011 191 A HN 0.122 8.268 8.150 -0.006 0.000 0.502 192 P HA 0.021 4.429 4.420 -0.020 0.000 0.269 192 P C -1.210 176.069 177.300 -0.035 0.000 1.215 192 P CA -0.177 62.909 63.100 -0.025 0.000 0.780 192 P CB 0.526 32.210 31.700 -0.027 0.000 0.898 193 R N 1.741 122.219 120.500 -0.037 0.000 2.607 193 R HA 0.304 4.609 4.340 -0.058 0.000 0.278 193 R C -1.696 174.570 176.300 -0.058 0.000 1.637 193 R CA -2.418 53.654 56.100 -0.046 0.000 1.325 193 R CB 0.741 31.024 30.300 -0.028 0.000 1.211 193 R HN 0.155 8.406 8.270 -0.030 0.000 0.565 194 P HA 0.123 4.509 4.420 -0.057 0.000 0.288 194 P C -0.666 176.587 177.300 -0.078 0.000 1.291 194 P CA -0.528 62.503 63.100 -0.115 0.000 0.766 194 P CB 0.824 32.351 31.700 -0.288 0.000 1.242 195 E N -4.284 115.914 120.200 -0.003 0.000 2.442 195 E HA -0.028 4.334 4.350 0.020 0.000 0.195 195 E C -0.136 176.521 176.600 0.095 0.000 1.030 195 E CA 0.692 57.125 56.400 0.055 0.000 0.869 195 E CB 0.406 30.163 29.700 0.095 0.000 0.857 195 E HN 0.327 8.715 8.360 0.047 0.000 0.505 196 H N -5.279 113.784 119.070 -0.011 0.000 2.927 196 H HA 0.238 4.783 4.556 -0.019 0.000 0.316 196 H C 0.206 175.526 175.328 -0.012 0.000 1.403 196 H CA -1.108 54.931 56.048 -0.014 0.000 1.288 196 H CB 1.505 31.259 29.762 -0.013 0.000 1.944 196 H HN -0.767 7.336 8.280 -0.212 0.050 0.629 197 T N -2.734 111.844 114.554 0.039 0.000 13.322 197 T HA -0.512 3.861 4.350 0.039 0.000 0.419 197 T C -0.181 174.491 174.700 -0.046 0.000 1.441 197 T CA 2.926 65.013 62.100 -0.022 0.000 2.359 197 T CB -0.470 68.333 68.868 -0.109 0.000 2.804 197 T HN 0.131 8.476 8.240 0.175 0.000 0.600 198 K N 0.446 120.792 120.400 -0.090 0.000 2.400 198 K HA 0.016 4.316 4.320 -0.033 0.000 0.253 198 K C -0.903 175.675 176.600 -0.037 0.000 1.076 198 K CA -0.979 55.275 56.287 -0.055 0.000 0.887 198 K CB 0.525 32.986 32.500 -0.066 0.000 1.168 198 K HN 0.095 8.225 8.250 -0.160 0.024 0.505 199 S N -3.595 112.092 115.700 -0.021 0.000 3.209 199 S HA -0.262 4.210 4.470 0.005 0.000 0.787 199 S C -1.137 173.455 174.600 -0.013 0.000 0.904 199 S CA 0.297 58.491 58.200 -0.010 0.000 1.341 199 S CB 0.468 63.657 63.200 -0.018 0.000 1.100 199 S HN 0.057 8.356 8.310 -0.017 0.000 0.534 200 V N -1.878 118.049 119.914 0.022 0.000 2.612 200 V HA 0.345 4.395 4.120 -0.118 0.000 0.301 200 V C -0.792 175.392 176.094 0.151 0.000 1.059 200 V CA -0.959 61.350 62.300 0.015 0.000 0.886 200 V CB 1.172 33.063 31.823 0.113 0.000 1.007 200 V HN -0.238 7.982 8.190 0.049 0.000 0.426 201 Y N 2.261 122.562 120.300 0.002 0.000 4.409 201 Y HA -0.381 4.170 4.550 0.002 0.000 0.228 201 Y C -1.114 174.787 175.900 0.001 0.000 1.108 201 Y CA 0.600 58.701 58.100 0.001 0.000 1.955 201 Y CB -1.951 36.509 38.460 0.001 0.000 1.615 201 Y HN 0.403 8.469 8.280 -0.355 0.000 0.665 202 T N -1.702 112.904 114.554 0.087 0.000 0.543 202 T HA -0.192 4.178 4.350 0.032 0.000 0.774 202 T C -1.035 173.703 174.700 0.063 0.000 0.992 202 T CA 0.633 62.768 62.100 0.057 0.000 4.075 202 T CB 0.413 69.311 68.868 0.050 0.000 2.302 202 T HN -0.349 7.870 8.240 0.039 0.045 0.398 203 R N 2.849 123.372 120.500 0.039 0.000 2.888 203 R HA 0.325 4.687 4.340 0.037 0.000 0.266 203 R C -0.823 175.489 176.300 0.020 0.000 1.020 203 R CA -1.246 54.873 56.100 0.032 0.000 0.963 203 R CB 2.444 32.761 30.300 0.028 0.000 1.197 203 R HN 0.171 8.458 8.270 0.029 0.000 0.481 204 S N 0.000 115.709 115.700 0.016 0.000 2.498 204 S HA 0.000 4.476 4.470 0.009 0.000 0.327 204 S CA 0.000 58.206 58.200 0.011 0.000 1.107 204 S CB 0.000 63.206 63.200 0.011 0.000 0.593 204 S HN 0.000 8.320 8.310 0.017 0.000 0.517