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 2rmv_1_A DATA FIRST_RESID 142 DATA SEQUENCE GNDYEDRYYR ENMARYPNQV YYRPVC 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 142 G C 0.000 174.822 174.900 -0.131 0.000 0.946 142 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 143 N N -0.300 118.316 118.700 -0.140 0.000 2.512 143 N HA -0.161 4.514 4.740 -0.108 0.000 0.183 143 N C 0.819 176.211 175.510 -0.196 0.000 1.073 143 N CA 0.835 53.806 53.050 -0.133 0.000 0.911 143 N CB -0.542 37.880 38.487 -0.108 0.000 0.964 143 N HN 0.201 8.497 8.380 -0.140 0.000 0.447 144 D N 0.349 120.604 120.400 -0.243 0.000 2.083 144 D HA -0.165 4.274 4.640 -0.334 0.000 0.199 144 D C 0.260 176.260 176.300 -0.499 0.000 0.980 144 D CA 2.433 56.240 54.000 -0.322 0.000 0.851 144 D CB 0.175 40.817 40.800 -0.264 0.000 0.997 144 D HN 0.249 8.412 8.370 -0.249 0.057 0.449 145 Y N -4.260 116.004 120.300 -0.060 0.000 3.261 145 Y HA -0.026 4.534 4.550 0.017 0.000 0.157 145 Y C -0.677 175.243 175.900 0.033 0.000 0.889 145 Y CA 0.703 58.819 58.100 0.027 0.000 1.869 145 Y CB 1.490 40.019 38.460 0.115 0.000 1.379 145 Y HN -0.638 7.598 8.280 -0.074 0.000 0.306 146 E N -1.695 118.688 120.200 0.306 0.000 2.446 146 E HA 0.138 4.585 4.350 0.162 0.000 0.251 146 E C -0.941 175.739 176.600 0.133 0.000 1.087 146 E CA -0.092 56.447 56.400 0.233 0.000 0.937 146 E CB 2.066 31.979 29.700 0.356 0.000 1.254 146 E HN -0.345 8.294 8.360 0.464 0.000 0.479 147 D N -1.429 119.065 120.400 0.157 0.000 2.017 147 D HA 0.010 4.703 4.640 0.088 0.000 0.336 147 D C 0.605 177.002 176.300 0.161 0.000 1.104 147 D CA 1.966 56.032 54.000 0.109 0.000 0.965 147 D CB 1.011 41.827 40.800 0.026 0.000 1.864 147 D HN 0.385 8.864 8.370 0.181 0.000 0.538 148 R N -0.790 119.805 120.500 0.158 0.000 2.246 148 R HA -0.090 4.318 4.340 0.112 0.000 0.199 148 R C 0.657 177.083 176.300 0.211 0.000 0.984 148 R CA 2.394 58.583 56.100 0.149 0.000 1.015 148 R CB 0.203 30.576 30.300 0.122 0.000 0.930 148 R HN 0.321 8.680 8.270 0.149 0.000 0.475 149 Y N -2.358 118.003 120.300 0.102 0.000 2.471 149 Y HA 0.010 4.594 4.550 0.057 0.000 0.249 149 Y C -0.276 175.695 175.900 0.119 0.000 1.116 149 Y CA 0.229 58.381 58.100 0.087 0.000 1.240 149 Y CB 0.399 38.903 38.460 0.073 0.000 1.251 149 Y HN -0.217 8.292 8.280 0.330 -0.031 0.527 150 Y N 0.850 121.215 120.300 0.109 0.000 2.373 150 Y HA -0.203 4.397 4.550 0.084 0.000 0.293 150 Y C 0.181 176.074 175.900 -0.011 0.000 1.129 150 Y CA 2.812 60.950 58.100 0.064 0.000 1.226 150 Y CB 0.235 38.748 38.460 0.089 0.000 1.000 150 Y HN 0.141 8.474 8.280 0.369 0.168 0.549 151 R N -4.361 116.169 120.500 0.050 0.000 2.275 151 R HA -0.075 4.222 4.340 -0.073 0.000 0.199 151 R C 1.290 177.503 176.300 -0.144 0.000 0.989 151 R CA -0.070 56.002 56.100 -0.046 0.000 1.016 151 R CB -0.981 29.327 30.300 0.014 0.000 0.918 151 R HN -0.203 8.116 8.270 0.131 0.030 0.473 152 E N 1.534 121.608 120.200 -0.211 0.000 2.002 152 E HA -0.439 3.775 4.350 -0.227 0.000 0.213 152 E C 0.208 176.686 176.600 -0.202 0.000 1.024 152 E CA 3.309 59.544 56.400 -0.275 0.000 0.876 152 E CB 0.034 29.410 29.700 -0.540 0.000 0.799 152 E HN -0.513 7.535 8.360 -0.215 0.184 0.497 153 N N -4.787 113.809 118.700 -0.174 0.000 2.235 153 N HA -0.029 4.688 4.740 -0.039 0.000 0.209 153 N C 0.410 175.888 175.510 -0.052 0.000 1.122 153 N CA 0.697 53.724 53.050 -0.038 0.000 0.845 153 N CB 0.259 38.796 38.487 0.083 0.000 1.004 153 N HN 0.212 8.454 8.380 -0.229 0.000 0.499 154 M N -1.263 118.243 119.600 -0.155 0.000 2.567 154 M HA 0.116 4.491 4.480 -0.174 0.000 0.261 154 M C -0.867 175.319 176.300 -0.190 0.000 1.180 154 M CA 0.487 55.666 55.300 -0.202 0.000 1.143 154 M CB 1.483 33.879 32.600 -0.341 0.000 1.319 154 M HN -0.587 7.497 8.290 -0.186 0.094 0.490 155 A N -0.342 122.375 122.820 -0.171 0.000 2.709 155 A HA 0.239 4.476 4.320 -0.139 0.000 0.332 155 A C -1.157 176.314 177.584 -0.189 0.000 1.241 155 A CA -0.482 51.466 52.037 -0.148 0.000 0.782 155 A CB 0.359 19.297 19.000 -0.103 0.000 1.109 155 A HN -0.444 7.505 8.150 -0.176 0.095 0.472 156 R N 2.416 122.796 120.500 -0.200 0.000 2.936 156 R HA 0.233 4.325 4.340 -0.415 0.000 0.218 156 R C -0.456 175.684 176.300 -0.267 0.000 1.528 156 R CA -1.914 54.013 56.100 -0.288 0.000 1.005 156 R CB 1.476 31.672 30.300 -0.172 0.000 2.099 156 R HN -0.148 8.020 8.270 -0.171 0.000 0.527 157 Y N -2.076 118.200 120.300 -0.040 0.000 2.397 157 Y HA 0.032 4.565 4.550 -0.028 0.000 0.335 157 Y C 0.119 175.993 175.900 -0.042 0.000 1.213 157 Y CA -0.876 57.205 58.100 -0.032 0.000 1.391 157 Y CB -0.824 37.623 38.460 -0.021 0.000 1.293 157 Y HN 0.195 8.409 8.280 -0.110 0.000 0.557 158 P HA -0.073 4.351 4.420 0.008 0.000 0.228 158 P C -1.122 176.197 177.300 0.032 0.000 1.151 158 P CA 1.184 64.309 63.100 0.042 0.000 0.770 158 P CB 0.292 32.014 31.700 0.036 0.000 0.786 159 N N -6.683 112.054 118.700 0.062 0.000 2.236 159 N HA -0.050 4.695 4.740 0.007 0.000 0.196 159 N C -0.537 174.990 175.510 0.029 0.000 1.114 159 N CA -0.603 52.463 53.050 0.026 0.000 0.859 159 N CB -1.039 37.452 38.487 0.008 0.000 0.982 159 N HN -0.198 8.185 8.380 0.121 0.069 0.493 160 Q N 0.718 120.553 119.800 0.058 0.000 2.369 160 Q HA 0.047 4.424 4.340 0.062 0.000 0.247 160 Q C 0.341 176.322 176.000 -0.032 0.000 1.083 160 Q CA -0.255 55.578 55.803 0.050 0.000 0.905 160 Q CB -0.595 28.204 28.738 0.103 0.000 1.305 160 Q HN -0.408 7.732 8.270 0.088 0.182 0.465 161 V N 0.978 120.872 119.914 -0.035 0.000 2.626 161 V HA -0.154 3.846 4.120 -0.201 0.000 0.252 161 V C -0.246 175.615 176.094 -0.387 0.000 1.067 161 V CA 1.377 63.575 62.300 -0.170 0.000 1.081 161 V CB 0.209 31.974 31.823 -0.097 0.000 0.686 161 V HN 0.064 8.267 8.190 0.020 0.000 0.468 162 Y N -3.422 116.844 120.300 -0.056 0.000 3.323 162 Y HA 0.106 4.540 4.550 -0.193 0.000 0.285 162 Y C -0.876 174.945 175.900 -0.131 0.000 1.897 162 Y CA -0.352 57.688 58.100 -0.100 0.000 0.959 162 Y CB 0.851 39.324 38.460 0.022 0.000 1.453 162 Y HN -0.748 7.586 8.280 0.123 0.020 0.602 163 Y N -2.522 117.908 120.300 0.217 0.000 2.138 163 Y HA -0.116 4.476 4.550 0.069 0.000 0.286 163 Y C 0.856 176.813 175.900 0.095 0.000 1.115 163 Y CA 2.924 61.085 58.100 0.102 0.000 1.105 163 Y CB 0.573 39.072 38.460 0.065 0.000 1.004 163 Y HN -0.060 8.535 8.280 0.524 0.000 0.494 164 R N -2.755 117.908 120.500 0.271 0.000 2.087 164 R HA 0.075 4.507 4.340 0.152 0.000 0.216 164 R C -1.839 174.541 176.300 0.134 0.000 1.114 164 R CA 0.096 56.291 56.100 0.159 0.000 1.002 164 R CB -0.839 29.522 30.300 0.102 0.000 0.903 164 R HN -0.358 8.100 8.270 0.314 0.000 0.445 165 P HA -0.104 4.366 4.420 0.085 0.000 0.255 165 P C -1.212 176.172 177.300 0.140 0.000 1.161 165 P CA 0.380 63.562 63.100 0.137 0.000 0.768 165 P CB 0.192 32.002 31.700 0.183 0.000 0.746 166 V N 1.724 121.688 119.914 0.083 0.000 3.539 166 V HA 0.269 4.427 4.120 0.063 0.000 0.262 166 V C -0.910 175.208 176.094 0.039 0.000 1.381 166 V CA 0.700 63.033 62.300 0.054 0.000 1.060 166 V CB 1.378 33.213 31.823 0.021 0.000 0.842 166 V HN 0.241 8.470 8.190 0.065 0.000 0.445 167 C N 0.000 119.324 119.300 0.039 0.000 2.653 167 C HA 0.000 4.475 4.460 0.024 0.000 0.325 167 C CA 0.000 59.035 59.018 0.028 0.000 1.963 167 C CB 0.000 27.748 27.740 0.013 0.000 2.134 167 C HN 0.000 8.256 8.230 0.044 0.000 0.568