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 2iv5_1_A DATA FIRST_RESID 173 DATA SEQUENCE NNFVHDCVNI TIKQHTVTTT TKG 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 173 N HA 0.000 4.467 4.740 -0.455 0.000 0.220 173 N C 0.000 175.258 175.510 -0.420 0.000 1.280 173 N CA 0.000 52.767 53.050 -0.472 0.000 0.885 173 N CB 0.000 38.402 38.487 -0.142 0.000 1.341 174 N N 0.258 118.799 118.700 -0.265 0.000 2.135 174 N HA -0.184 4.486 4.740 -0.117 0.000 0.186 174 N C 1.901 177.360 175.510 -0.085 0.000 1.027 174 N CA 3.594 56.579 53.050 -0.109 0.000 0.849 174 N CB -0.251 38.243 38.487 0.013 0.000 1.002 174 N HN 0.176 8.475 8.380 -0.135 0.000 0.425 175 F N -2.485 117.489 119.950 0.040 0.000 2.102 175 F HA -0.167 4.380 4.527 0.035 0.000 0.298 175 F C 1.731 177.568 175.800 0.061 0.000 1.105 175 F CA 2.278 60.302 58.000 0.041 0.000 1.239 175 F CB -1.196 37.820 39.000 0.026 0.000 0.991 175 F HN -0.446 7.957 8.300 0.172 0.000 0.474 176 V N 0.950 120.420 119.914 -0.739 0.000 2.287 176 V HA -0.477 3.654 4.120 0.017 0.000 0.248 176 V C 1.307 177.327 176.094 -0.123 0.000 1.053 176 V CA 3.387 65.489 62.300 -0.330 0.000 1.027 176 V CB -0.493 31.000 31.823 -0.550 0.000 0.646 176 V HN -0.345 6.390 8.190 -2.425 0.000 0.447 177 H N -0.511 118.406 119.070 -0.255 0.000 2.437 177 H HA -0.487 3.999 4.556 -0.117 0.000 0.296 177 H C 1.700 176.989 175.328 -0.065 0.000 1.121 177 H CA 3.793 59.761 56.048 -0.134 0.000 1.255 177 H CB -0.009 29.678 29.762 -0.125 0.000 1.366 177 H HN 0.086 8.125 8.280 -0.205 0.118 0.512 178 D N -1.769 118.721 120.400 0.151 0.000 2.137 178 D HA -0.142 4.603 4.640 0.175 0.000 0.202 178 D C 2.063 178.408 176.300 0.075 0.000 0.970 178 D CA 3.453 57.529 54.000 0.127 0.000 0.837 178 D CB -0.036 40.828 40.800 0.106 0.000 0.981 178 D HN -0.361 7.917 8.370 0.096 0.149 0.475 179 C N -0.204 119.135 119.300 0.065 0.000 2.429 179 C HA -0.348 4.146 4.460 0.056 0.000 0.277 179 C C 1.916 176.916 174.990 0.016 0.000 1.262 179 C CA 4.864 63.913 59.018 0.052 0.000 1.733 179 C CB -0.247 27.539 27.740 0.076 0.000 2.010 179 C HN -0.663 7.521 8.230 0.075 0.091 0.483 180 V N 0.016 119.918 119.914 -0.021 0.000 2.217 180 V HA -0.689 3.409 4.120 -0.036 0.000 0.248 180 V C 1.431 177.502 176.094 -0.039 0.000 1.050 180 V CA 4.919 67.184 62.300 -0.058 0.000 1.007 180 V CB -0.187 31.545 31.823 -0.151 0.000 0.639 180 V HN 0.765 8.815 8.190 -0.031 0.120 0.452 181 N N -0.762 117.903 118.700 -0.058 0.000 2.060 181 N HA -0.378 4.344 4.740 -0.030 0.000 0.195 181 N C 2.538 178.057 175.510 0.015 0.000 1.028 181 N CA 3.276 56.315 53.050 -0.019 0.000 0.861 181 N CB 0.126 38.619 38.487 0.010 0.000 1.029 181 N HN -0.800 7.520 8.380 -0.101 0.000 0.428 182 I N -2.168 118.416 120.570 0.024 0.000 2.315 182 I HA -0.461 3.727 4.170 0.030 0.000 0.251 182 I C 1.432 177.562 176.117 0.023 0.000 1.125 182 I CA 3.717 65.034 61.300 0.029 0.000 1.392 182 I CB -0.188 37.834 38.000 0.036 0.000 1.065 182 I HN 0.277 8.402 8.210 0.028 0.103 0.424 183 T N -0.433 114.132 114.554 0.018 0.000 2.976 183 T HA -0.111 4.244 4.350 0.008 0.000 0.257 183 T C 1.809 176.525 174.700 0.027 0.000 1.051 183 T CA 3.193 65.301 62.100 0.014 0.000 1.141 183 T CB 0.375 69.247 68.868 0.008 0.000 0.881 183 T HN -0.219 7.779 8.240 0.013 0.250 0.461 184 I N 2.650 123.251 120.570 0.052 0.000 2.830 184 I HA -0.378 3.909 4.170 0.195 0.000 0.263 184 I C 0.370 176.551 176.117 0.107 0.000 1.230 184 I CA 1.919 63.292 61.300 0.121 0.000 1.480 184 I CB -0.134 37.919 38.000 0.088 0.000 1.095 184 I HN 0.353 8.386 8.210 0.031 0.196 0.455 185 K N 0.214 120.648 120.400 0.056 0.000 2.030 185 K HA -0.530 3.814 4.320 0.041 0.000 0.222 185 K C 2.291 178.923 176.600 0.054 0.000 1.056 185 K CA 3.842 60.156 56.287 0.045 0.000 0.957 185 K CB -0.638 31.880 32.500 0.030 0.000 0.727 185 K HN 0.329 8.370 8.250 0.040 0.233 0.452 186 Q N -3.061 116.763 119.800 0.040 0.000 2.096 186 Q HA -0.301 4.054 4.340 0.026 0.000 0.204 186 Q C 2.459 178.500 176.000 0.068 0.000 0.982 186 Q CA 2.554 58.374 55.803 0.029 0.000 0.850 186 Q CB -0.508 28.226 28.738 -0.007 0.000 0.901 186 Q HN 0.023 8.309 8.270 0.026 0.000 0.422 187 H N 0.241 119.307 119.070 -0.006 0.000 2.268 187 H HA -0.284 4.268 4.556 -0.007 0.000 0.288 187 H C 2.552 177.876 175.328 -0.007 0.000 1.088 187 H CA 3.098 59.141 56.048 -0.008 0.000 1.182 187 H CB -0.174 29.581 29.762 -0.012 0.000 1.348 187 H HN -0.413 7.855 8.280 0.125 0.087 0.499 188 T N 0.248 114.886 114.554 0.140 0.000 2.737 188 T HA -0.310 4.057 4.350 0.028 0.000 0.269 188 T C 1.098 175.830 174.700 0.053 0.000 1.040 188 T CA 4.583 66.716 62.100 0.055 0.000 1.142 188 T CB -0.088 68.796 68.868 0.027 0.000 0.861 188 T HN -0.315 8.008 8.240 0.138 0.000 0.456 189 V N -1.324 118.624 119.914 0.056 0.000 3.415 189 V HA 0.030 4.168 4.120 0.030 0.000 0.325 189 V C 0.015 176.132 176.094 0.038 0.000 1.313 189 V CA 0.762 63.084 62.300 0.037 0.000 1.228 189 V CB -0.914 30.925 31.823 0.027 0.000 1.131 189 V HN -0.643 7.462 8.190 0.065 0.124 0.433 190 T N 1.746 116.337 114.554 0.062 0.000 3.221 190 T HA 0.462 4.984 4.350 0.028 -0.155 0.250 190 T C 1.441 176.178 174.700 0.063 0.000 0.988 190 T CA 1.662 63.794 62.100 0.053 0.000 1.163 190 T CB 1.337 70.232 68.868 0.044 0.000 1.098 190 T HN 0.322 8.406 8.240 0.091 0.211 0.422 191 T N 2.244 116.858 114.554 0.100 0.000 2.778 191 T HA -0.343 4.051 4.350 0.074 0.000 0.269 191 T C 1.001 175.724 174.700 0.037 0.000 1.050 191 T CA 4.162 66.305 62.100 0.072 0.000 1.137 191 T CB -0.229 68.676 68.868 0.061 0.000 0.860 191 T HN 0.084 8.415 8.240 0.151 0.000 0.468 192 T N 2.116 116.689 114.554 0.032 0.000 2.815 192 T HA -0.012 4.348 4.350 0.016 0.000 0.244 192 T C -0.515 174.195 174.700 0.017 0.000 1.040 192 T CA 1.630 63.741 62.100 0.020 0.000 1.176 192 T CB 0.589 69.467 68.868 0.016 0.000 0.880 192 T HN -0.314 7.930 8.240 0.039 0.020 0.414 193 T N 2.008 116.573 114.554 0.018 0.000 2.882 193 T HA 0.030 4.386 4.350 0.010 0.000 0.287 193 T C -1.411 173.297 174.700 0.012 0.000 0.992 193 T CA -0.006 62.102 62.100 0.013 0.000 1.076 193 T CB 0.683 69.558 68.868 0.011 0.000 0.961 193 T HN -0.095 8.157 8.240 0.021 0.000 0.490 194 K N 4.721 125.125 120.400 0.008 0.000 5.387 194 K HA -0.389 3.934 4.320 0.004 0.000 0.360 194 K C 0.130 176.734 176.600 0.007 0.000 0.847 194 K CA 0.665 56.956 56.287 0.005 0.000 1.065 194 K CB -0.657 31.844 32.500 0.002 0.000 1.922 194 K HN 0.547 8.802 8.250 0.007 0.000 0.376 195 G N 0.000 108.806 108.800 0.010 0.000 5.446 195 G HA2 0.000 nan 3.960 nan 0.000 0.244 195 G HA3 0.000 4.107 3.960 0.024 -0.132 0.244 195 G CA 0.000 45.109 45.100 0.014 0.000 0.502 195 G HN 0.000 8.295 8.290 0.009 0.000 0.925