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 2vm6_1_B DATA FIRST_RESID 141 DATA SEQUENCE DMRPEIWIAQ ELRRIGDEFN AYYAR 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 141 D HA 0.000 nan 4.640 nan 0.000 0.175 141 D C 0.000 176.330 176.300 0.050 0.000 2.045 141 D CA 0.000 54.020 54.000 0.034 0.000 0.868 141 D CB 0.000 40.818 40.800 0.030 0.000 0.688 142 M N 0.063 119.705 119.600 0.070 0.000 2.239 142 M HA 0.184 4.664 4.480 0.000 0.000 0.348 142 M C -0.412 175.948 176.300 0.099 0.000 1.239 142 M CA 0.106 55.473 55.300 0.112 0.000 1.114 142 M CB 0.250 32.938 32.600 0.146 0.000 1.641 142 M HN 0.209 nan 8.290 nan 0.000 0.453 143 R N 6.118 126.692 120.500 0.123 0.000 2.575 143 R HA 0.281 4.621 4.340 0.000 0.000 0.281 143 R C -2.042 174.348 176.300 0.150 0.000 1.272 143 R CA -2.143 54.019 56.100 0.102 0.000 1.417 143 R CB -0.138 30.206 30.300 0.074 0.000 1.121 143 R HN 0.501 nan 8.270 nan 0.000 0.583 144 P HA -0.134 nan 4.420 nan 0.000 0.220 144 P C 0.295 177.655 177.300 0.100 0.000 1.148 144 P CA 1.012 64.179 63.100 0.111 0.000 0.803 144 P CB 0.562 32.272 31.700 0.016 0.000 0.782 145 E N 0.284 120.527 120.200 0.071 0.000 2.097 145 E HA -0.176 4.174 4.350 0.000 0.000 0.196 145 E C 2.134 178.781 176.600 0.079 0.000 1.000 145 E CA 1.184 57.617 56.400 0.056 0.000 0.804 145 E CB -1.275 28.448 29.700 0.039 0.000 0.740 145 E HN 0.329 nan 8.360 nan 0.000 0.454 146 I N -0.616 120.015 120.570 0.102 0.000 2.277 146 I HA -0.159 4.011 4.170 0.000 0.000 0.243 146 I C 2.184 178.404 176.117 0.171 0.000 1.094 146 I CA 0.684 62.045 61.300 0.101 0.000 1.393 146 I CB -0.309 37.732 38.000 0.070 0.000 1.078 146 I HN 0.234 nan 8.210 nan 0.000 0.417 147 W N 2.268 123.566 121.300 -0.003 0.000 2.335 147 W HA -0.175 4.485 4.660 0.000 0.000 0.311 147 W C 2.256 178.773 176.519 -0.004 0.000 1.213 147 W CA 1.551 58.895 57.345 -0.002 0.000 1.274 147 W CB -0.554 28.905 29.460 -0.001 0.000 1.148 147 W HN 0.068 nan 8.180 nan 0.000 0.498 148 I N 0.671 121.372 120.570 0.218 0.000 2.193 148 I HA -0.244 3.926 4.170 0.000 0.000 0.240 148 I C 2.675 178.840 176.117 0.080 0.000 1.084 148 I CA 1.614 62.964 61.300 0.083 0.000 1.365 148 I CB -1.227 36.776 38.000 0.005 0.000 1.064 148 I HN -0.110 nan 8.210 nan 0.000 0.410 149 A N 0.122 122.986 122.820 0.073 0.000 1.948 149 A HA -0.319 4.001 4.320 0.000 0.000 0.220 149 A C 2.336 179.952 177.584 0.053 0.000 1.177 149 A CA 2.131 54.196 52.037 0.048 0.000 0.636 149 A CB -0.792 18.232 19.000 0.040 0.000 0.815 149 A HN 0.547 nan 8.150 nan 0.000 0.449 150 Q N -0.923 118.925 119.800 0.080 0.000 2.046 150 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 150 Q C 2.083 178.127 176.000 0.073 0.000 0.975 150 Q CA 1.898 57.742 55.803 0.069 0.000 0.836 150 Q CB -0.140 28.641 28.738 0.072 0.000 0.896 150 Q HN 0.678 nan 8.270 nan 0.000 0.428 151 E N 0.289 120.553 120.200 0.106 0.000 2.106 151 E HA -0.142 4.208 4.350 0.000 0.000 0.192 151 E C 1.869 178.496 176.600 0.045 0.000 0.984 151 E CA 1.103 57.557 56.400 0.091 0.000 0.806 151 E CB -0.255 29.517 29.700 0.120 0.000 0.750 151 E HN 0.452 nan 8.360 nan 0.000 0.458 152 L N -0.062 121.178 121.223 0.027 0.000 2.056 152 L HA -0.044 4.296 4.340 0.000 0.000 0.207 152 L C 2.861 179.727 176.870 -0.005 0.000 1.078 152 L CA 1.341 56.177 54.840 -0.006 0.000 0.749 152 L CB -0.497 41.553 42.059 -0.015 0.000 0.901 152 L HN 0.140 nan 8.230 nan 0.000 0.433 153 R N 0.467 120.973 120.500 0.009 0.000 2.091 153 R HA -0.210 4.130 4.340 0.000 0.000 0.238 153 R C 2.518 178.826 176.300 0.014 0.000 1.136 153 R CA 1.615 57.720 56.100 0.009 0.000 0.959 153 R CB -0.143 30.166 30.300 0.014 0.000 0.856 153 R HN 0.255 nan 8.270 nan 0.000 0.437 154 R N 0.454 120.970 120.500 0.026 0.000 2.062 154 R HA -0.104 4.236 4.340 0.000 0.000 0.231 154 R C 2.327 178.654 176.300 0.046 0.000 1.136 154 R CA 1.683 57.805 56.100 0.036 0.000 0.948 154 R CB -0.427 29.904 30.300 0.051 0.000 0.845 154 R HN 0.338 nan 8.270 nan 0.000 0.430 155 I N 0.647 121.249 120.570 0.053 0.000 2.315 155 I HA -0.126 4.044 4.170 0.000 0.000 0.248 155 I C 2.082 178.239 176.117 0.067 0.000 1.117 155 I CA 1.489 62.842 61.300 0.089 0.000 1.404 155 I CB -0.406 37.607 38.000 0.022 0.000 1.071 155 I HN 0.430 nan 8.210 nan 0.000 0.419 156 G N 0.254 109.052 108.800 -0.003 0.000 2.446 156 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 156 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 156 G C 1.225 176.140 174.900 0.025 0.000 1.168 156 G CA 1.122 46.218 45.100 -0.007 0.000 0.771 156 G HN 0.342 nan 8.290 nan 0.000 0.551 157 D N 0.363 120.766 120.400 0.005 0.000 2.178 157 D HA -0.021 4.619 4.640 0.000 0.000 0.202 157 D C 2.395 178.641 176.300 -0.089 0.000 0.974 157 D CA 0.759 54.746 54.000 -0.021 0.000 0.841 157 D CB -0.162 40.629 40.800 -0.016 0.000 0.953 157 D HN 0.468 nan 8.370 nan 0.000 0.478 158 E N -0.299 119.831 120.200 -0.117 0.000 2.015 158 E HA -0.120 4.230 4.350 0.000 0.000 0.191 158 E C 2.040 178.127 176.600 -0.853 0.000 0.991 158 E CA 0.601 56.725 56.400 -0.459 0.000 0.802 158 E CB -0.208 29.338 29.700 -0.256 0.000 0.759 158 E HN 0.247 nan 8.360 nan 0.000 0.447 159 F N 1.247 120.920 119.950 -0.462 0.000 2.154 159 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 159 F C 2.318 178.110 175.800 -0.014 0.000 1.087 159 F CA 1.189 59.126 58.000 -0.106 0.000 1.274 159 F CB -0.231 38.802 39.000 0.055 0.000 1.009 159 F HN 0.055 nan 8.300 nan 0.000 0.485 160 N N 0.371 119.120 118.700 0.082 0.000 2.149 160 N HA -0.191 4.549 4.740 0.000 0.000 0.188 160 N C 1.644 177.169 175.510 0.025 0.000 1.019 160 N CA 1.362 54.445 53.050 0.055 0.000 0.857 160 N CB -0.217 38.281 38.487 0.019 0.000 0.997 160 N HN 0.223 nan 8.380 nan 0.000 0.426 161 A N -1.302 121.461 122.820 -0.094 0.000 2.021 161 A HA 0.009 4.329 4.320 0.000 0.000 0.216 161 A C 1.205 178.825 177.584 0.060 0.000 1.163 161 A CA 0.615 52.619 52.037 -0.055 0.000 0.676 161 A CB -0.530 18.403 19.000 -0.111 0.000 0.818 161 A HN 0.382 nan 8.150 nan 0.000 0.453 162 Y N -1.912 118.385 120.300 -0.004 0.000 2.519 162 Y HA 0.182 4.732 4.550 0.000 0.000 0.287 162 Y C -0.040 175.698 175.900 -0.270 0.000 1.128 162 Y CA -0.690 57.309 58.100 -0.167 0.000 1.282 162 Y CB -0.635 37.627 38.460 -0.331 0.000 1.027 162 Y HN 0.326 nan 8.280 nan 0.000 0.551 163 Y N -0.383 119.973 120.300 0.094 0.000 2.393 163 Y HA 0.693 5.243 4.550 -0.000 0.000 0.341 163 Y C -0.167 175.760 175.900 0.045 0.000 0.988 163 Y CA -1.380 56.758 58.100 0.062 0.000 1.078 163 Y CB 1.738 40.243 38.460 0.075 0.000 1.203 163 Y HN -0.166 nan 8.280 nan 0.000 0.453 164 A N 4.762 127.676 122.820 0.156 0.000 2.459 164 A HA 0.927 5.247 4.320 0.000 0.000 0.296 164 A C -0.770 176.863 177.584 0.082 0.000 1.039 164 A CA -0.624 51.472 52.037 0.099 0.000 0.698 164 A CB 2.109 21.143 19.000 0.057 0.000 1.261 164 A HN 0.736 nan 8.150 nan 0.000 0.405 165 R N 0.000 120.542 120.500 0.070 0.000 0.000 165 R HA 0.000 4.340 4.340 0.000 0.000 0.000 165 R CA 0.000 56.130 56.100 0.050 0.000 0.000 165 R CB 0.000 30.327 30.300 0.045 0.000 0.000 165 R HN 0.000 nan 8.270 nan 0.000 0.000