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 2rlf_1_A DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAASI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.004 0.000 1.055 23 S CA 0.000 58.202 58.200 0.004 0.000 1.107 23 S CB 0.000 63.202 63.200 0.004 0.000 0.593 24 D N 1.745 122.147 120.400 0.004 0.000 2.699 24 D HA -0.088 4.555 4.640 0.004 0.000 0.239 24 D C -0.812 175.491 176.300 0.005 0.000 1.136 24 D CA 0.145 54.148 54.000 0.004 0.000 0.668 24 D CB -1.345 39.457 40.800 0.004 0.000 1.060 24 D HN 0.096 8.468 8.370 0.004 0.000 0.429 25 P HA -0.201 4.222 4.420 0.006 0.000 0.223 25 P C 0.899 178.203 177.300 0.007 0.000 1.144 25 P CA 1.246 64.350 63.100 0.006 0.000 0.783 25 P CB 0.288 31.992 31.700 0.006 0.000 0.771 26 L N -1.527 119.699 121.223 0.006 0.000 2.051 26 L HA -0.329 4.015 4.340 0.007 0.000 0.214 26 L C 1.747 178.622 176.870 0.008 0.000 1.076 26 L CA 3.042 57.886 54.840 0.007 0.000 0.758 26 L CB -0.394 41.669 42.059 0.006 0.000 0.890 26 L HN -0.172 7.992 8.230 0.005 0.069 0.433 27 V N -2.807 117.112 119.914 0.007 0.000 2.307 27 V HA -0.465 3.660 4.120 0.008 0.000 0.245 27 V C 1.954 178.053 176.094 0.010 0.000 1.045 27 V CA 3.887 66.192 62.300 0.008 0.000 1.024 27 V CB -0.905 30.922 31.823 0.006 0.000 0.651 27 V HN -0.638 7.553 8.190 0.006 0.003 0.449 28 V N 0.917 120.837 119.914 0.009 0.000 2.278 28 V HA -0.615 3.511 4.120 0.011 0.000 0.251 28 V C 1.793 177.895 176.094 0.013 0.000 1.062 28 V CA 4.875 67.182 62.300 0.010 0.000 1.038 28 V CB -0.516 31.312 31.823 0.009 0.000 0.646 28 V HN -0.476 7.651 8.190 0.008 0.068 0.447 29 A N -2.430 120.398 122.820 0.012 0.000 1.969 29 A HA -0.321 4.009 4.320 0.015 0.000 0.218 29 A C 1.616 179.210 177.584 0.018 0.000 1.169 29 A CA 3.037 55.083 52.037 0.015 0.000 0.635 29 A CB -1.010 17.998 19.000 0.013 0.000 0.810 29 A HN 0.085 8.242 8.150 0.011 0.000 0.445 30 A N -0.987 121.842 122.820 0.016 0.000 1.841 30 A HA -0.330 4.003 4.320 0.021 0.000 0.214 30 A C 2.091 179.688 177.584 0.021 0.000 1.195 30 A CA 3.058 55.106 52.037 0.018 0.000 0.611 30 A CB -0.764 18.244 19.000 0.013 0.000 0.835 30 A HN -0.262 7.779 8.150 0.013 0.118 0.443 31 S N -0.212 115.498 115.700 0.018 0.000 2.383 31 S HA -0.414 4.067 4.470 0.019 0.000 0.229 31 S C 2.376 176.992 174.600 0.026 0.000 1.030 31 S CA 3.605 61.816 58.200 0.019 0.000 1.002 31 S CB -0.193 63.017 63.200 0.016 0.000 0.829 31 S HN 0.044 8.363 8.310 0.015 0.000 0.467 32 I N 2.185 122.770 120.570 0.025 0.000 2.286 32 I HA -0.421 3.766 4.170 0.030 0.000 0.245 32 I C 1.358 177.499 176.117 0.040 0.000 1.104 32 I CA 3.969 65.287 61.300 0.029 0.000 1.397 32 I CB 0.002 38.017 38.000 0.023 0.000 1.072 32 I HN -0.354 7.855 8.210 0.022 0.014 0.417 33 I N -0.413 120.181 120.570 0.040 0.000 2.335 33 I HA -0.571 3.630 4.170 0.051 0.000 0.251 33 I C 1.818 177.985 176.117 0.083 0.000 1.129 33 I CA 4.414 65.747 61.300 0.055 0.000 1.402 33 I CB -0.480 37.549 38.000 0.049 0.000 1.069 33 I HN 0.319 8.367 8.210 0.033 0.181 0.424 34 G N -0.700 108.141 108.800 0.067 0.000 2.394 34 G HA2 -0.263 3.754 3.960 0.095 0.000 0.214 34 G HA3 -0.263 3.724 3.960 0.044 0.000 0.214 34 G C 0.842 175.795 174.900 0.089 0.000 1.176 34 G CA 1.983 47.128 45.100 0.074 0.000 0.786 34 G HN -0.330 7.884 8.290 0.049 0.106 0.533 35 I N 2.817 123.427 120.570 0.067 0.000 2.264 35 I HA -0.545 3.664 4.170 0.065 0.000 0.248 35 I C 1.415 177.583 176.117 0.084 0.000 1.111 35 I CA 3.543 64.882 61.300 0.066 0.000 1.382 35 I CB -0.068 37.959 38.000 0.046 0.000 1.060 35 I HN -0.354 7.820 8.210 0.053 0.068 0.418 36 L N -0.416 120.859 121.223 0.085 0.000 1.973 36 L HA -0.540 3.838 4.340 0.063 0.000 0.208 36 L C 1.557 178.505 176.870 0.130 0.000 1.073 36 L CA 3.649 58.537 54.840 0.081 0.000 0.746 36 L CB -0.343 41.748 42.059 0.054 0.000 0.891 36 L HN -0.066 8.197 8.230 0.077 0.013 0.433 37 H N -0.526 118.579 119.070 0.058 0.000 2.394 37 H HA -0.374 4.235 4.556 0.089 0.000 0.297 37 H C 2.469 177.870 175.328 0.122 0.000 1.113 37 H CA 3.617 59.713 56.048 0.080 0.000 1.277 37 H CB 0.148 29.942 29.762 0.053 0.000 1.370 37 H HN -0.619 7.785 8.280 0.208 0.000 0.506 38 L N -0.146 121.251 121.223 0.289 0.000 1.961 38 L HA -0.258 4.255 4.340 0.287 0.000 0.209 38 L C 1.664 178.665 176.870 0.218 0.000 1.075 38 L CA 3.138 58.121 54.840 0.239 0.000 0.749 38 L CB -0.226 41.917 42.059 0.139 0.000 0.890 38 L HN -0.122 8.233 8.230 0.227 0.011 0.433 39 I N -1.513 119.140 120.570 0.138 0.000 2.381 39 I HA -0.624 3.589 4.170 0.072 0.000 0.255 39 I C 2.225 178.392 176.117 0.084 0.000 1.140 39 I CA 4.008 65.361 61.300 0.087 0.000 1.404 39 I CB -0.275 37.760 38.000 0.057 0.000 1.075 39 I HN -0.580 7.702 8.210 0.120 0.000 0.433 40 L N -0.113 121.183 121.223 0.122 0.000 1.993 40 L HA -0.376 3.988 4.340 0.040 0.000 0.206 40 L C 1.649 178.610 176.870 0.153 0.000 1.074 40 L CA 3.389 58.286 54.840 0.095 0.000 0.746 40 L CB 0.050 42.144 42.059 0.059 0.000 0.896 40 L HN 0.298 8.493 8.230 0.152 0.126 0.435 41 W N -0.360 121.002 121.300 0.103 0.000 2.304 41 W HA -0.464 4.272 4.660 0.125 0.000 0.315 41 W C 1.808 178.378 176.519 0.084 0.000 1.233 41 W CA 3.107 60.528 57.345 0.126 0.000 1.261 41 W CB 0.174 29.742 29.460 0.180 0.000 1.150 41 W HN -0.170 8.295 8.180 0.474 0.000 0.494 42 I N -1.707 118.787 120.570 -0.128 0.000 2.113 42 I HA -0.635 3.236 4.170 -0.498 0.000 0.238 42 I C 1.887 177.847 176.117 -0.261 0.000 1.070 42 I CA 3.472 64.606 61.300 -0.276 0.000 1.332 42 I CB -0.264 37.701 38.000 -0.058 0.000 1.044 42 I HN -0.458 7.847 8.210 0.158 0.000 0.402 43 L N -0.575 120.568 121.223 -0.135 0.000 2.064 43 L HA -0.510 3.763 4.340 -0.111 0.000 0.216 43 L C 1.650 178.394 176.870 -0.209 0.000 1.077 43 L CA 3.355 58.121 54.840 -0.123 0.000 0.766 43 L CB -0.427 41.598 42.059 -0.055 0.000 0.890 43 L HN -0.282 7.809 8.230 -0.062 0.102 0.435 44 D N -2.975 117.270 120.400 -0.258 0.000 2.178 44 D HA -0.216 4.178 4.640 -0.409 0.000 0.202 44 D C 2.599 178.445 176.300 -0.757 0.000 0.974 44 D CA 3.137 56.894 54.000 -0.405 0.000 0.841 44 D CB -0.743 39.970 40.800 -0.144 0.000 0.953 44 D HN 0.274 8.519 8.370 -0.191 0.010 0.478 45 R N -1.650 118.485 120.500 -0.608 0.000 2.236 45 R HA -0.091 4.072 4.340 -0.295 0.000 0.208 45 R C 1.322 177.407 176.300 -0.359 0.000 1.036 45 R CA 1.232 57.037 56.100 -0.492 0.000 1.001 45 R CB -0.230 29.716 30.300 -0.589 0.000 0.896 45 R HN 0.018 7.789 8.270 -0.589 0.146 0.464 46 L N -4.226 116.794 121.223 -0.339 0.000 2.529 46 L HA -0.074 4.157 4.340 -0.183 0.000 0.223 46 L C 0.463 177.181 176.870 -0.254 0.000 1.113 46 L CA 0.470 55.173 54.840 -0.227 0.000 0.861 46 L CB -0.168 41.792 42.059 -0.165 0.000 1.012 46 L HN -0.543 7.307 8.230 -0.352 0.169 0.461 47 F N -0.266 119.358 119.950 -0.544 0.000 2.074 47 F HA -0.178 4.187 4.527 -0.269 0.000 0.290 47 F C 0.281 175.875 175.800 -0.344 0.000 1.118 47 F CA 2.563 60.280 58.000 -0.472 0.000 1.199 47 F CB 1.928 40.560 39.000 -0.614 0.000 1.012 47 F HN -0.960 6.886 8.300 -0.483 0.163 0.472 48 F N -1.875 118.218 119.950 0.238 0.000 2.447 48 F HA -0.246 4.388 4.527 0.178 0.000 0.339 48 F C 0.192 175.971 175.800 -0.035 0.000 1.196 48 F CA 0.845 58.894 58.000 0.082 0.000 0.969 48 F CB -2.547 36.420 39.000 -0.056 0.000 1.106 48 F HN -0.678 6.644 8.300 -1.631 0.000 0.594 49 K N 5.221 125.663 120.400 0.070 0.000 2.139 49 K HA -0.066 4.235 4.320 -0.031 0.000 0.217 49 K C 0.516 177.124 176.600 0.013 0.000 1.025 49 K CA 0.645 56.924 56.287 -0.014 0.000 0.947 49 K CB 0.710 33.162 32.500 -0.081 0.000 0.897 49 K HN 0.036 8.341 8.250 0.091 0.000 0.457 50 S N -0.921 114.795 115.700 0.027 0.000 2.681 50 S HA 0.148 4.617 4.470 -0.002 0.000 0.270 50 S C 0.330 174.952 174.600 0.036 0.000 1.209 50 S CA 0.240 58.456 58.200 0.026 0.000 0.988 50 S CB 0.569 63.796 63.200 0.044 0.000 1.006 50 S HN -0.134 8.195 8.310 0.033 0.000 0.558 51 I N 1.561 122.133 120.570 0.003 0.000 3.939 51 I HA 0.065 4.207 4.170 -0.047 0.000 0.313 51 I C 1.018 177.149 176.117 0.023 0.000 1.274 51 I CA 0.751 62.029 61.300 -0.036 0.000 1.301 51 I CB 0.595 38.506 38.000 -0.147 0.000 1.105 51 I HN 0.169 8.373 8.210 -0.009 0.000 0.427 52 Y N 2.097 122.335 120.300 -0.105 0.000 2.384 52 Y HA -0.311 4.131 4.550 -0.181 0.000 0.289 52 Y C 0.944 176.902 175.900 0.097 0.000 1.152 52 Y CA 3.218 61.279 58.100 -0.065 0.000 1.258 52 Y CB -0.678 37.747 38.460 -0.059 0.000 0.979 52 Y HN -0.029 8.329 8.280 0.130 0.000 0.549 53 R N -2.153 118.473 120.500 0.211 0.000 2.073 53 R HA -0.294 4.045 4.340 -0.000 0.000 0.229 53 R C 2.412 178.899 176.300 0.311 0.000 1.120 53 R CA 3.258 59.469 56.100 0.185 0.000 0.967 53 R CB -0.689 29.831 30.300 0.367 0.000 0.862 53 R HN 0.213 8.578 8.270 0.239 0.049 0.436 54 F N 0.331 120.433 119.950 0.254 0.000 2.186 54 F HA -0.164 4.688 4.527 0.543 0.000 0.299 54 F C 2.625 178.594 175.800 0.281 0.000 1.090 54 F CA 1.845 60.056 58.000 0.352 0.000 1.307 54 F CB -0.360 38.806 39.000 0.277 0.000 1.019 54 F HN -0.524 8.088 8.300 0.662 0.085 0.489 55 F N -0.971 119.014 119.950 0.058 0.000 2.113 55 F HA -0.412 4.093 4.527 -0.036 0.000 0.297 55 F C 1.859 177.524 175.800 -0.225 0.000 1.103 55 F CA 2.621 60.547 58.000 -0.124 0.000 1.248 55 F CB -0.402 38.431 39.000 -0.279 0.000 0.999 55 F HN -0.449 8.170 8.300 0.553 0.012 0.475 56 E N -1.889 118.207 120.200 -0.173 0.000 2.204 56 E HA -0.446 3.785 4.350 -0.198 0.000 0.195 56 E C 1.002 177.494 176.600 -0.179 0.000 0.990 56 E CA 2.622 58.879 56.400 -0.238 0.000 0.821 56 E CB 0.075 29.596 29.700 -0.298 0.000 0.750 56 E HN -0.477 7.743 8.360 -0.232 0.000 0.477 57 H N -2.062 116.978 119.070 -0.051 0.000 2.299 57 H HA -0.188 4.324 4.556 -0.073 0.000 0.302 57 H C 1.535 176.794 175.328 -0.114 0.000 1.078 57 H CA 2.185 58.175 56.048 -0.097 0.000 1.323 57 H CB 0.262 29.910 29.762 -0.190 0.000 1.381 57 H HN -0.526 7.541 8.280 -0.151 0.123 0.498 58 G N -2.240 106.560 108.800 0.000 0.000 2.484 58 G HA2 -0.240 3.680 3.960 -0.066 0.000 0.215 58 G HA3 -0.240 3.654 3.960 -0.111 0.000 0.215 58 G C -0.288 174.569 174.900 -0.072 0.000 1.219 58 G CA 0.191 45.249 45.100 -0.070 0.000 0.791 58 G HN -0.561 7.739 8.290 0.016 0.000 0.550 59 L N 0.811 121.979 121.223 -0.093 0.000 2.660 59 L HA -0.288 4.007 4.340 -0.076 0.000 0.272 59 L C -0.429 176.413 176.870 -0.047 0.000 1.194 59 L CA 0.696 55.491 54.840 -0.075 0.000 0.945 59 L CB 0.328 42.341 42.059 -0.078 0.000 1.212 59 L HN -0.544 7.615 8.230 -0.118 0.000 0.490 60 K N 0.000 120.378 120.400 -0.037 0.000 0.000 60 K HA 0.000 4.308 4.320 -0.020 0.000 0.000 60 K CA 0.000 56.273 56.287 -0.022 0.000 0.000 60 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 60 K HN 0.000 8.226 8.250 -0.041 0.000 0.000