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 2wfu_1_B DATA FIRST_RESID 1 DATA SEQUENCE NSLRACGPAL MDMLRVACPN GFNS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.505 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 2 S N 0.150 115.844 115.700 -0.010 0.000 2.607 2 S HA 0.839 5.329 4.470 0.034 0.000 0.273 2 S C -1.185 173.407 174.600 -0.014 0.000 1.148 2 S CA -0.754 57.439 58.200 -0.012 0.000 0.833 2 S CB 2.026 65.220 63.200 -0.010 0.000 1.130 2 S HN 0.282 nan 8.310 nan 0.000 0.470 3 L N -0.756 120.457 121.223 -0.017 0.000 2.409 3 L HA 0.919 5.279 4.340 0.034 0.000 0.262 3 L C -0.731 176.126 176.870 -0.021 0.000 0.992 3 L CA -0.870 53.958 54.840 -0.019 0.000 0.817 3 L CB 2.006 44.050 42.059 -0.024 0.000 1.350 3 L HN 0.969 nan 8.230 nan 0.000 0.411 4 R N 1.968 122.456 120.500 -0.020 0.000 2.515 4 R HA 0.916 5.276 4.340 0.034 0.000 0.291 4 R C -1.797 174.490 176.300 -0.022 0.000 1.046 4 R CA -0.133 55.955 56.100 -0.020 0.000 0.914 4 R CB 1.959 32.250 30.300 -0.015 0.000 1.191 4 R HN 1.179 nan 8.270 nan 0.000 0.435 5 A N 3.215 126.019 122.820 -0.026 0.000 2.488 5 A HA 0.701 5.041 4.320 0.034 0.000 0.298 5 A C -1.292 176.276 177.584 -0.026 0.000 1.044 5 A CA -0.636 51.385 52.037 -0.027 0.000 0.693 5 A CB 1.338 20.316 19.000 -0.036 0.000 1.272 5 A HN 0.755 nan 8.150 nan 0.000 0.402 6 C N 0.590 119.879 119.300 -0.019 0.000 2.779 6 C HA 0.960 5.441 4.460 0.034 0.000 0.314 6 C C 1.253 176.238 174.990 -0.008 0.000 1.231 6 C CA 0.527 59.537 59.018 -0.013 0.000 1.652 6 C CB 1.038 28.774 27.740 -0.008 0.000 2.198 6 C HN 2.434 nan 8.230 nan 0.000 0.483 7 G N 2.961 111.760 108.800 -0.002 0.000 2.564 7 G HA2 -0.202 3.778 3.960 0.034 0.000 0.273 7 G HA3 -0.202 3.778 3.960 0.034 0.000 0.273 7 G C -1.875 173.029 174.900 0.007 0.000 1.242 7 G CA 0.410 45.513 45.100 0.006 0.000 0.951 7 G HN 0.498 nan 8.290 nan 0.000 0.564 8 P HA 0.020 nan 4.420 nan 0.000 0.216 8 P C 2.239 179.544 177.300 0.008 0.000 1.150 8 P CA 3.046 66.157 63.100 0.018 0.000 0.837 8 P CB -0.312 31.398 31.700 0.017 0.000 0.786 9 A N -0.710 122.109 122.820 -0.002 0.000 1.933 9 A HA -0.184 4.156 4.320 0.034 0.000 0.218 9 A C 2.119 179.685 177.584 -0.030 0.000 1.175 9 A CA 1.504 53.533 52.037 -0.012 0.000 0.628 9 A CB -1.571 17.421 19.000 -0.013 0.000 0.814 9 A HN 0.188 nan 8.150 nan 0.000 0.444 10 L N -1.052 120.148 121.223 -0.037 0.000 2.072 10 L HA -0.084 4.276 4.340 0.034 0.000 0.205 10 L C 2.272 179.072 176.870 -0.117 0.000 1.079 10 L CA 1.811 56.608 54.840 -0.073 0.000 0.752 10 L CB -0.442 41.580 42.059 -0.063 0.000 0.906 10 L HN 0.275 nan 8.230 nan 0.000 0.436 11 M N -0.701 118.864 119.600 -0.058 0.000 2.175 11 M HA -0.158 4.343 4.480 0.034 0.000 0.264 11 M C 1.854 178.146 176.300 -0.013 0.000 1.063 11 M CA 1.308 56.592 55.300 -0.028 0.000 1.119 11 M CB -1.341 31.332 32.600 0.123 0.000 1.377 11 M HN 0.271 nan 8.290 nan 0.000 0.415 12 D N -0.062 120.337 120.400 -0.000 0.000 2.144 12 D HA -0.106 4.554 4.640 0.034 0.000 0.200 12 D C 2.083 178.369 176.300 -0.024 0.000 0.978 12 D CA 1.018 55.025 54.000 0.012 0.000 0.833 12 D CB -0.039 40.767 40.800 0.009 0.000 0.961 12 D HN 0.220 nan 8.370 nan 0.000 0.470 13 M N 0.188 119.749 119.600 -0.066 0.000 2.132 13 M HA -0.049 4.451 4.480 0.034 0.000 0.263 13 M C 2.438 178.656 176.300 -0.136 0.000 1.065 13 M CA 0.766 56.016 55.300 -0.083 0.000 1.122 13 M CB -0.916 31.635 32.600 -0.082 0.000 1.365 13 M HN 0.046 nan 8.290 nan 0.000 0.411 14 L N -0.792 120.263 121.223 -0.279 0.000 2.083 14 L HA -0.233 4.127 4.340 0.034 0.000 0.209 14 L C 2.704 179.438 176.870 -0.226 0.000 1.083 14 L CA 1.195 55.744 54.840 -0.484 0.000 0.752 14 L CB -0.541 40.744 42.059 -1.289 0.000 0.899 14 L HN 0.295 nan 8.230 nan 0.000 0.433 15 R N 0.066 120.556 120.500 -0.018 0.000 2.083 15 R HA -0.174 4.186 4.340 0.034 0.000 0.237 15 R C 2.183 178.545 176.300 0.104 0.000 1.137 15 R CA 2.150 58.382 56.100 0.219 0.000 0.951 15 R CB -0.210 30.217 30.300 0.211 0.000 0.851 15 R HN 0.386 nan 8.270 nan 0.000 0.434 16 V N -2.446 117.491 119.914 0.038 0.000 2.788 16 V HA 0.205 4.345 4.120 0.034 0.000 0.251 16 V C 2.064 178.166 176.094 0.013 0.000 1.068 16 V CA 1.277 63.592 62.300 0.025 0.000 1.090 16 V CB -0.346 31.484 31.823 0.012 0.000 0.710 16 V HN 0.335 nan 8.190 nan 0.000 0.467 17 A N -0.808 122.006 122.820 -0.010 0.000 2.066 17 A HA 0.096 4.436 4.320 0.034 0.000 0.218 17 A C 1.283 178.871 177.584 0.007 0.000 1.157 17 A CA 1.107 53.135 52.037 -0.015 0.000 0.670 17 A CB -0.770 18.202 19.000 -0.046 0.000 0.804 17 A HN 0.664 nan 8.150 nan 0.000 0.453 18 C N 0.257 119.580 119.300 0.037 0.000 2.281 18 C HA 0.492 4.972 4.460 0.034 0.000 0.323 18 C C -1.165 173.874 174.990 0.083 0.000 1.270 18 C CA -0.911 58.152 59.018 0.075 0.000 1.559 18 C CB 1.042 28.872 27.740 0.150 0.000 2.239 18 C HN 0.424 nan 8.230 nan 0.000 0.488 19 P HA -0.039 nan 4.420 nan 0.000 0.215 19 P C 0.873 178.201 177.300 0.047 0.000 1.157 19 P CA 1.373 64.500 63.100 0.045 0.000 0.856 19 P CB 0.149 31.867 31.700 0.030 0.000 0.786 20 N N -0.443 118.286 118.700 0.048 0.000 2.322 20 N HA 0.165 4.925 4.740 0.034 0.000 0.194 20 N C 1.130 176.667 175.510 0.045 0.000 1.126 20 N CA 1.010 54.082 53.050 0.037 0.000 0.845 20 N CB 0.399 38.902 38.487 0.028 0.000 0.976 20 N HN 0.189 nan 8.380 nan 0.000 0.475 21 G N 1.449 110.306 108.800 0.095 0.000 2.615 21 G HA2 -0.159 3.822 3.960 0.034 0.000 0.218 21 G HA3 -0.159 3.822 3.960 0.034 0.000 0.218 21 G C -0.857 174.183 174.900 0.234 0.000 1.339 21 G CA -0.270 44.905 45.100 0.125 0.000 0.884 21 G HN 0.320 nan 8.290 nan 0.000 0.559 22 F N -2.770 117.180 119.950 -0.000 0.000 2.703 22 F HA 0.822 5.348 4.527 -0.000 0.000 0.308 22 F C -0.280 175.520 175.800 -0.000 0.000 1.126 22 F CA -0.871 57.129 58.000 -0.000 0.000 0.959 22 F CB 1.180 40.180 39.000 -0.000 0.000 1.297 22 F HN 0.465 nan 8.300 nan 0.000 0.441 23 N N -0.191 118.550 118.700 0.068 0.000 2.011 23 N HA 0.231 4.991 4.740 0.034 0.000 0.228 23 N C -0.757 174.785 175.510 0.053 0.000 1.378 23 N CA 0.692 53.723 53.050 -0.030 0.000 0.852 23 N CB 0.929 39.381 38.487 -0.059 0.000 1.111 23 N HN 0.770 nan 8.380 nan 0.000 0.497 24 S N 0.000 115.771 115.700 0.118 0.000 2.498 24 S HA 0.000 4.490 4.470 0.034 0.000 0.327 24 S CA 0.000 58.253 58.200 0.089 0.000 1.107 24 S CB 0.000 63.264 63.200 0.107 0.000 0.593 24 S HN 0.000 nan 8.310 nan 0.000 0.517