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 1rb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.351 120.952 119.600 0.002 0.000 2.117 2 M HA -0.102 4.378 4.480 0.000 0.000 0.262 2 M C 1.316 177.617 176.300 0.002 0.000 1.065 2 M CA 2.549 57.849 55.300 0.002 0.000 1.114 2 M CB 0.024 32.624 32.600 0.001 0.000 1.361 2 M HN 0.179 nan 8.290 nan 0.000 0.408 3 K N -0.568 119.833 120.400 0.002 0.000 2.228 3 K HA -0.109 4.211 4.320 0.000 0.000 0.202 3 K C 1.737 178.339 176.600 0.003 0.000 1.051 3 K CA 1.233 57.521 56.287 0.002 0.000 0.960 3 K CB -0.877 31.624 32.500 0.001 0.000 0.743 3 K HN 0.441 nan 8.250 nan 0.000 0.458 4 Q N 0.758 120.559 119.800 0.003 0.000 2.135 4 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 4 Q C 1.805 177.808 176.000 0.004 0.000 0.981 4 Q CA 1.540 57.345 55.803 0.004 0.000 0.856 4 Q CB -0.028 28.712 28.738 0.003 0.000 0.902 4 Q HN 0.492 nan 8.270 nan 0.000 0.425 5 L N -0.264 120.962 121.223 0.004 0.000 2.209 5 L HA -0.042 4.298 4.340 0.000 0.000 0.207 5 L C 2.100 178.973 176.870 0.005 0.000 1.094 5 L CA 0.620 55.462 54.840 0.005 0.000 0.790 5 L CB -0.295 41.766 42.059 0.004 0.000 0.932 5 L HN 0.215 nan 8.230 nan 0.000 0.447 6 E N 0.504 120.706 120.200 0.004 0.000 2.077 6 E HA -0.216 4.134 4.350 0.000 0.000 0.193 6 E C 1.604 178.206 176.600 0.004 0.000 0.989 6 E CA 1.342 57.744 56.400 0.003 0.000 0.800 6 E CB 0.026 29.727 29.700 0.001 0.000 0.746 6 E HN 0.415 nan 8.360 nan 0.000 0.452 7 D N 0.455 120.858 120.400 0.005 0.000 2.117 7 D HA -0.145 4.495 4.640 0.000 0.000 0.198 7 D C 1.854 178.160 176.300 0.009 0.000 0.982 7 D CA 1.030 55.034 54.000 0.006 0.000 0.828 7 D CB -0.104 40.700 40.800 0.006 0.000 0.967 7 D HN -0.051 nan 8.370 nan 0.000 0.464 8 K N 0.871 121.277 120.400 0.009 0.000 2.057 8 K HA -0.078 4.242 4.320 0.000 0.000 0.207 8 K C 1.879 178.487 176.600 0.013 0.000 1.049 8 K CA 0.710 57.004 56.287 0.011 0.000 0.931 8 K CB -0.623 31.883 32.500 0.010 0.000 0.714 8 K HN -0.010 nan 8.250 nan 0.000 0.440 9 V N 0.849 120.769 119.914 0.011 0.000 2.427 9 V HA -0.153 3.967 4.120 0.000 0.000 0.248 9 V C 1.772 177.874 176.094 0.014 0.000 1.051 9 V CA 1.779 64.086 62.300 0.012 0.000 1.048 9 V CB -0.293 31.535 31.823 0.008 0.000 0.666 9 V HN 0.375 nan 8.190 nan 0.000 0.456 10 E N -0.091 120.116 120.200 0.011 0.000 2.077 10 E HA -0.253 4.097 4.350 0.000 0.000 0.193 10 E C 2.108 178.721 176.600 0.023 0.000 0.989 10 E CA 1.587 57.993 56.400 0.011 0.000 0.800 10 E CB -0.303 29.401 29.700 0.006 0.000 0.746 10 E HN 0.804 nan 8.360 nan 0.000 0.452 11 E N 0.723 120.939 120.200 0.026 0.000 2.077 11 E HA -0.163 4.187 4.350 0.000 0.000 0.193 11 E C 2.228 178.856 176.600 0.047 0.000 0.989 11 E CA 0.773 57.195 56.400 0.036 0.000 0.800 11 E CB -0.019 29.697 29.700 0.028 0.000 0.746 11 E HN 0.188 nan 8.360 nan 0.000 0.452 12 L N 0.459 121.705 121.223 0.037 0.000 2.109 12 L HA -0.133 4.207 4.340 0.000 0.000 0.207 12 L C 2.645 179.545 176.870 0.050 0.000 1.086 12 L CA 0.541 55.405 54.840 0.041 0.000 0.760 12 L CB -0.327 41.749 42.059 0.029 0.000 0.910 12 L HN 0.219 nan 8.230 nan 0.000 0.437 13 L N -0.781 120.468 121.223 0.042 0.000 2.131 13 L HA -0.188 4.152 4.340 0.000 0.000 0.210 13 L C 2.697 179.610 176.870 0.072 0.000 1.092 13 L CA 0.954 55.821 54.840 0.044 0.000 0.759 13 L CB -0.349 41.724 42.059 0.023 0.000 0.903 13 L HN 0.193 nan 8.230 nan 0.000 0.435 14 S N -0.532 115.217 115.700 0.082 0.000 2.368 14 S HA -0.159 4.311 4.470 0.000 0.000 0.224 14 S C 1.938 176.684 174.600 0.243 0.000 1.029 14 S CA 1.067 59.352 58.200 0.141 0.000 0.988 14 S CB -0.042 63.242 63.200 0.140 0.000 0.838 14 S HN 0.327 nan 8.310 nan 0.000 0.462 15 K N 1.295 121.803 120.400 0.180 0.000 2.026 15 K HA -0.047 4.273 4.320 0.000 0.000 0.208 15 K C 2.395 179.073 176.600 0.130 0.000 1.048 15 K CA 1.239 57.625 56.287 0.165 0.000 0.929 15 K CB -0.328 32.229 32.500 0.095 0.000 0.713 15 K HN 0.326 nan 8.250 nan 0.000 0.439 16 A N 0.684 123.560 122.820 0.094 0.000 1.902 16 A HA -0.220 4.101 4.320 0.000 0.000 0.217 16 A C 2.055 179.668 177.584 0.048 0.000 1.181 16 A CA 1.459 53.532 52.037 0.060 0.000 0.623 16 A CB -0.837 18.194 19.000 0.053 0.000 0.818 16 A HN 0.472 nan 8.150 nan 0.000 0.443 17 Y N 0.463 120.724 120.300 -0.065 0.000 2.128 17 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 17 Y C 2.486 178.266 175.900 -0.200 0.000 1.154 17 Y CA 2.363 60.368 58.100 -0.158 0.000 1.149 17 Y CB -0.505 37.805 38.460 -0.250 0.000 0.976 17 Y HN 0.505 nan 8.280 nan 0.000 0.505 18 H N -0.089 118.921 119.070 -0.099 0.000 2.423 18 H HA -0.098 4.458 4.556 0.000 0.000 0.297 18 H C 2.358 177.583 175.328 -0.172 0.000 1.075 18 H CA 1.732 57.660 56.048 -0.200 0.000 1.342 18 H CB -0.250 29.501 29.762 -0.018 0.000 1.395 18 H HN 0.411 nan 8.280 nan 0.000 0.530 19 L N 0.459 121.674 121.223 -0.012 0.000 2.093 19 L HA -0.130 4.210 4.340 0.000 0.000 0.208 19 L C 2.397 179.224 176.870 -0.073 0.000 1.085 19 L CA 1.006 55.831 54.840 -0.025 0.000 0.755 19 L CB -0.299 41.761 42.059 0.001 0.000 0.904 19 L HN 0.214 nan 8.230 nan 0.000 0.435 20 E N 0.140 120.268 120.200 -0.120 0.000 2.085 20 E HA -0.211 4.139 4.350 0.000 0.000 0.194 20 E C 1.942 178.445 176.600 -0.162 0.000 0.994 20 E CA 1.167 57.491 56.400 -0.127 0.000 0.801 20 E CB -0.063 29.557 29.700 -0.134 0.000 0.743 20 E HN 0.419 nan 8.360 nan 0.000 0.453 21 N N 0.845 119.381 118.700 -0.275 0.000 2.069 21 N HA -0.213 4.527 4.740 0.000 0.000 0.191 21 N C 1.781 177.227 175.510 -0.108 0.000 1.031 21 N CA 1.313 54.231 53.050 -0.221 0.000 0.852 21 N CB -0.304 38.023 38.487 -0.267 0.000 1.018 21 N HN 0.153 nan 8.380 nan 0.000 0.423 22 E N 0.717 120.869 120.200 -0.080 0.000 2.077 22 E HA -0.071 4.279 4.350 0.000 0.000 0.193 22 E C 1.857 178.434 176.600 -0.038 0.000 0.989 22 E CA 0.713 57.088 56.400 -0.042 0.000 0.800 22 E CB -0.257 29.428 29.700 -0.024 0.000 0.746 22 E HN 0.048 nan 8.360 nan 0.000 0.452 23 V N 0.857 120.746 119.914 -0.042 0.000 2.287 23 V HA -0.318 3.802 4.120 0.000 0.000 0.248 23 V C 2.381 178.455 176.094 -0.032 0.000 1.053 23 V CA 2.001 64.281 62.300 -0.032 0.000 1.027 23 V CB -0.988 30.815 31.823 -0.032 0.000 0.646 23 V HN 0.504 nan 8.190 nan 0.000 0.447 24 A N -0.465 122.330 122.820 -0.042 0.000 1.902 24 A HA -0.203 4.117 4.320 0.000 0.000 0.217 24 A C 2.335 179.903 177.584 -0.026 0.000 1.181 24 A CA 1.489 53.506 52.037 -0.034 0.000 0.623 24 A CB -0.460 18.515 19.000 -0.041 0.000 0.818 24 A HN 0.397 nan 8.150 nan 0.000 0.443 25 R N -0.178 120.305 120.500 -0.029 0.000 2.081 25 R HA -0.046 4.294 4.340 0.000 0.000 0.235 25 R C 2.042 178.333 176.300 -0.015 0.000 1.131 25 R CA 1.297 57.385 56.100 -0.020 0.000 0.960 25 R CB -0.974 29.314 30.300 -0.019 0.000 0.856 25 R HN 0.624 nan 8.270 nan 0.000 0.436 26 L N 0.439 121.652 121.223 -0.016 0.000 2.141 26 L HA -0.113 4.227 4.340 0.000 0.000 0.209 26 L C 2.322 179.186 176.870 -0.011 0.000 1.094 26 L CA 1.218 56.051 54.840 -0.012 0.000 0.763 26 L CB -0.423 41.628 42.059 -0.012 0.000 0.908 26 L HN 0.136 nan 8.230 nan 0.000 0.437 27 K N 0.136 120.528 120.400 -0.012 0.000 2.057 27 K HA -0.127 4.193 4.320 0.000 0.000 0.207 27 K C 2.209 178.804 176.600 -0.008 0.000 1.049 27 K CA 0.970 57.251 56.287 -0.010 0.000 0.931 27 K CB 0.028 32.521 32.500 -0.011 0.000 0.714 27 K HN 0.177 nan 8.250 nan 0.000 0.440 28 K N 1.006 121.400 120.400 -0.009 0.000 2.026 28 K HA -0.108 4.212 4.320 0.000 0.000 0.208 28 K C 2.178 178.774 176.600 -0.006 0.000 1.048 28 K CA 1.129 57.412 56.287 -0.007 0.000 0.929 28 K CB -0.371 32.124 32.500 -0.007 0.000 0.713 28 K HN 0.171 nan 8.250 nan 0.000 0.439 29 L N 0.630 121.849 121.223 -0.006 0.000 2.079 29 L HA -0.141 4.199 4.340 0.000 0.000 0.210 29 L C 2.404 179.272 176.870 -0.005 0.000 1.081 29 L CA 0.717 55.553 54.840 -0.005 0.000 0.752 29 L CB -0.374 41.681 42.059 -0.006 0.000 0.896 29 L HN -0.046 nan 8.230 nan 0.000 0.433 30 V N -0.592 119.318 119.914 -0.005 0.000 3.461 30 V HA 0.087 4.207 4.120 0.000 0.000 0.267 30 V C 1.432 177.524 176.094 -0.004 0.000 1.186 30 V CA 1.341 63.638 62.300 -0.004 0.000 1.154 30 V CB 0.230 32.050 31.823 -0.005 0.000 0.802 30 V HN 0.734 nan 8.190 nan 0.000 0.474 31 G N -0.669 108.128 108.800 -0.004 0.000 2.205 31 G HA2 -0.156 3.804 3.960 0.000 0.000 0.180 31 G HA3 -0.156 3.804 3.960 0.000 0.000 0.180 31 G C -0.073 174.825 174.900 -0.003 0.000 1.004 31 G CA 0.129 45.227 45.100 -0.003 0.000 0.670 31 G HN 0.513 nan 8.290 nan 0.000 0.496 32 E N -0.171 120.026 120.200 -0.004 0.000 2.366 32 E HA 0.806 5.156 4.350 0.000 0.000 0.266 32 E C 0.578 177.176 176.600 -0.004 0.000 1.051 32 E CA 0.719 57.116 56.400 -0.004 0.000 0.884 32 E CB 1.544 31.241 29.700 -0.005 0.000 1.006 32 E HN 1.713 nan 8.360 nan 0.000 0.417 33 R N 0.000 120.498 120.500 -0.003 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535