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 2rmw_1_A DATA FIRST_RESID 142 DATA SEQUENCE GNDYEDRYYR ENMYAYPNQV 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 3.924 3.960 -0.061 0.000 0.244 142 G C 0.000 174.822 174.900 -0.130 0.000 0.946 142 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 143 N N 0.217 118.838 118.700 -0.132 0.000 2.647 143 N HA -0.070 4.579 4.740 -0.152 0.000 0.259 143 N C -2.542 173.000 175.510 0.054 0.000 1.098 143 N CA -0.471 52.507 53.050 -0.120 0.000 0.984 143 N CB 2.985 41.383 38.487 -0.148 0.000 1.683 143 N HN -0.059 8.269 8.380 -0.085 0.000 0.501 144 D N 0.602 120.981 120.400 -0.034 0.000 2.602 144 D HA 0.292 5.260 4.640 0.296 -0.151 0.245 144 D C -1.739 174.525 176.300 -0.061 0.000 1.325 144 D CA -0.142 53.907 54.000 0.080 0.000 0.952 144 D CB 1.719 42.536 40.800 0.028 0.000 1.317 144 D HN 0.076 8.296 8.370 -0.250 0.000 0.577 145 Y N 4.728 125.088 120.300 0.100 0.000 2.901 145 Y HA 0.247 4.837 4.550 0.067 0.000 0.160 145 Y C -0.160 175.777 175.900 0.061 0.000 0.910 145 Y CA 0.636 58.786 58.100 0.084 0.000 1.697 145 Y CB 2.107 40.644 38.460 0.129 0.000 1.198 145 Y HN 0.424 8.846 8.280 0.409 0.103 0.416 146 E N -1.763 118.596 120.200 0.264 0.000 3.275 146 E HA -0.072 4.343 4.350 0.108 0.000 0.182 146 E C 1.020 177.665 176.600 0.074 0.000 1.217 146 E CA 0.424 56.907 56.400 0.139 0.000 1.276 146 E CB 1.115 30.900 29.700 0.140 0.000 1.980 146 E HN -0.146 8.410 8.360 0.327 0.000 0.516 147 D N -1.267 119.165 120.400 0.054 0.000 2.144 147 D HA -0.149 4.485 4.640 -0.011 0.000 0.200 147 D C 1.440 177.707 176.300 -0.054 0.000 0.978 147 D CA 1.839 55.833 54.000 -0.010 0.000 0.833 147 D CB 0.862 41.641 40.800 -0.036 0.000 0.961 147 D HN -0.002 8.415 8.370 0.078 0.000 0.470 148 R N -7.713 112.758 120.500 -0.048 0.000 4.561 148 R HA -0.042 4.231 4.340 -0.112 0.000 0.041 148 R C -1.718 174.582 176.300 0.001 0.000 0.784 148 R CA 0.618 56.618 56.100 -0.166 0.000 2.141 148 R CB 0.387 30.433 30.300 -0.424 0.000 1.281 148 R HN -0.505 7.780 8.270 0.024 0.000 0.448 149 Y N -1.493 118.845 120.300 0.063 0.000 2.853 149 Y HA 0.215 4.933 4.550 0.281 0.000 0.332 149 Y C 1.222 177.102 175.900 -0.033 0.000 1.229 149 Y CA -2.927 55.214 58.100 0.067 0.000 1.177 149 Y CB 1.243 39.663 38.460 -0.068 0.000 1.435 149 Y HN 0.003 8.204 8.280 -0.133 0.000 0.659 150 Y N -1.072 118.968 120.300 -0.433 0.000 2.922 150 Y HA 0.061 4.234 4.550 -0.627 0.000 0.379 150 Y C -0.297 175.526 175.900 -0.128 0.000 1.057 150 Y CA -2.674 55.041 58.100 -0.640 0.000 1.687 150 Y CB -2.847 35.029 38.460 -0.974 0.000 1.707 150 Y HN 0.391 8.367 8.280 -0.507 0.000 0.462 151 R N 0.211 120.818 120.500 0.178 0.000 2.153 151 R HA -0.133 4.368 4.340 0.267 0.000 0.218 151 R C 1.325 177.742 176.300 0.196 0.000 1.072 151 R CA 1.308 57.458 56.100 0.084 0.000 0.990 151 R CB -0.810 29.308 30.300 -0.303 0.000 0.889 151 R HN -0.035 8.195 8.270 0.138 0.122 0.452 152 E N -2.193 118.080 120.200 0.122 0.000 2.403 152 E HA 0.009 4.436 4.350 0.129 0.000 0.187 152 E C -0.300 176.366 176.600 0.110 0.000 1.073 152 E CA -0.054 56.416 56.400 0.116 0.000 0.888 152 E CB -1.075 28.680 29.700 0.091 0.000 1.035 152 E HN -0.218 8.173 8.360 0.103 0.031 0.471 153 N N -0.790 117.971 118.700 0.103 0.000 3.225 153 N HA -0.019 4.757 4.740 0.059 0.000 0.250 153 N C -1.865 173.645 175.510 0.000 0.000 0.980 153 N CA 0.765 53.844 53.050 0.048 0.000 1.117 153 N CB 2.956 41.459 38.487 0.027 0.000 1.488 153 N HN -0.612 7.722 8.380 0.135 0.127 0.833 154 M N -0.897 118.644 119.600 -0.099 0.000 2.380 154 M HA 0.309 4.965 4.480 -0.141 -0.261 0.202 154 M C -2.356 173.701 176.300 -0.406 0.000 0.975 154 M CA 0.006 55.181 55.300 -0.209 0.000 0.971 154 M CB 1.522 33.996 32.600 -0.210 0.000 2.685 154 M HN -0.399 7.808 8.290 -0.138 0.000 0.431 155 Y N -1.467 118.660 120.300 -0.289 0.000 2.664 155 Y HA 0.173 4.385 4.550 -0.564 0.000 0.278 155 Y C -1.402 174.441 175.900 -0.097 0.000 1.130 155 Y CA -0.288 57.658 58.100 -0.258 0.000 1.260 155 Y CB 0.999 39.449 38.460 -0.017 0.000 1.369 155 Y HN -0.230 7.908 8.280 -0.236 0.000 0.499 156 A N -2.330 120.032 122.820 -0.763 0.000 1.547 156 A HA 0.016 4.145 4.320 -0.320 0.000 0.206 156 A C -0.622 176.623 177.584 -0.565 0.000 1.773 156 A CA 0.058 51.784 52.037 -0.518 0.000 1.530 156 A CB -0.376 18.459 19.000 -0.275 0.000 1.435 156 A HN -0.417 6.976 8.150 -1.261 0.000 0.420 157 Y N -0.848 118.916 120.300 -0.894 0.000 2.114 157 Y HA -0.043 4.258 4.550 -0.415 0.000 0.284 157 Y C -1.164 174.562 175.900 -0.290 0.000 1.119 157 Y CA 1.944 59.741 58.100 -0.505 0.000 1.108 157 Y CB -0.772 37.476 38.460 -0.353 0.000 0.995 157 Y HN -0.296 7.204 8.280 -1.299 0.000 0.491 158 P HA 0.203 5.016 4.420 0.247 -0.245 0.274 158 P C -1.099 176.202 177.300 0.001 0.000 1.470 158 P CA -0.158 63.002 63.100 0.101 0.000 1.001 158 P CB -1.069 30.718 31.700 0.146 0.000 1.332 159 N N 4.222 122.939 118.700 0.029 0.000 2.290 159 N HA -0.076 4.629 4.740 -0.059 0.000 0.179 159 N C 0.834 176.364 175.510 0.034 0.000 1.016 159 N CA 1.564 54.615 53.050 0.001 0.000 0.871 159 N CB 1.176 39.676 38.487 0.022 0.000 0.987 159 N HN 0.849 9.184 8.380 0.095 0.102 0.431 160 Q N -4.532 115.314 119.800 0.077 0.000 2.361 160 Q HA 0.046 4.408 4.340 0.037 0.000 0.182 160 Q C -0.004 176.032 176.000 0.061 0.000 0.650 160 Q CA 1.848 57.685 55.803 0.056 0.000 0.842 160 Q CB 2.515 31.282 28.738 0.049 0.000 1.211 160 Q HN -0.603 7.742 8.270 0.124 0.000 0.502 161 V N -5.852 114.108 119.914 0.077 0.000 2.939 161 V HA 0.073 4.223 4.120 0.050 0.000 0.228 161 V C 0.752 176.961 176.094 0.192 0.000 1.162 161 V CA 0.880 63.216 62.300 0.060 0.000 1.222 161 V CB 0.940 32.748 31.823 -0.026 0.000 1.053 161 V HN -0.558 7.682 8.190 0.084 0.000 0.504 162 Y N -2.460 117.867 120.300 0.046 0.000 2.382 162 Y HA 0.085 4.707 4.550 0.121 0.000 0.263 162 Y C 0.701 176.723 175.900 0.204 0.000 1.103 162 Y CA 1.327 59.499 58.100 0.120 0.000 1.223 162 Y CB 2.496 41.036 38.460 0.134 0.000 1.124 162 Y HN -0.794 7.569 8.280 0.138 0.000 0.501 163 Y N -7.426 112.971 120.300 0.161 0.000 3.267 163 Y HA 0.090 4.662 4.550 0.037 0.000 0.156 163 Y C 0.310 176.235 175.900 0.042 0.000 0.922 163 Y CA 0.920 59.051 58.100 0.053 0.000 1.867 163 Y CB 0.294 38.753 38.460 -0.002 0.000 1.383 163 Y HN -0.479 7.908 8.280 0.179 0.000 0.284 164 R N 1.148 121.131 120.500 -0.862 0.000 2.074 164 R HA 0.201 4.400 4.340 -0.234 0.000 0.218 164 R C -1.587 174.495 176.300 -0.363 0.000 1.137 164 R CA 0.077 55.868 56.100 -0.516 0.000 0.998 164 R CB -1.453 28.526 30.300 -0.535 0.000 0.895 164 R HN 0.152 6.912 8.270 -2.517 0.000 0.442 165 P HA 0.068 4.394 4.420 -0.157 0.000 0.271 165 P C -1.458 175.762 177.300 -0.133 0.000 1.218 165 P CA -0.608 62.375 63.100 -0.195 0.000 0.780 165 P CB 0.509 32.134 31.700 -0.126 0.000 0.901 166 V N -2.603 117.241 119.914 -0.116 0.000 2.432 166 V HA 0.257 4.310 4.120 -0.111 0.000 0.275 166 V C -0.701 175.287 176.094 -0.178 0.000 1.043 166 V CA -0.060 62.169 62.300 -0.119 0.000 0.925 166 V CB 0.461 32.233 31.823 -0.085 0.000 0.985 166 V HN -0.026 8.102 8.190 -0.103 0.000 0.466 167 C N 0.000 119.144 119.300 -0.261 0.000 2.653 167 C HA 0.000 4.305 4.460 -0.258 0.000 0.325 167 C CA 0.000 58.795 59.018 -0.371 0.000 1.963 167 C CB 0.000 27.230 27.740 -0.850 0.000 2.134 167 C HN 0.000 8.097 8.230 -0.221 0.000 0.568