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 1sx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVGRNDPCPC GSGKKYKQCH GR 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 K HA 0.000 4.332 4.320 0.020 0.000 0.191 1 K C 0.000 176.562 176.600 -0.064 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 V N 3.433 123.257 119.914 -0.150 0.000 2.732 2 V HA 0.083 4.091 4.120 -0.187 0.000 0.297 2 V C -0.102 175.865 176.094 -0.212 0.000 1.060 2 V CA -0.532 61.608 62.300 -0.268 0.000 1.038 2 V CB 1.920 33.402 31.823 -0.569 0.000 1.003 2 V HN 0.185 8.289 8.190 -0.144 0.000 0.481 3 G N 4.670 113.379 108.800 -0.153 0.000 2.369 3 G HA2 -0.089 3.849 3.960 -0.037 0.000 0.287 3 G HA3 -0.089 3.834 3.960 -0.063 0.000 0.287 3 G C 0.101 174.972 174.900 -0.049 0.000 1.009 3 G CA 0.146 45.201 45.100 -0.075 0.000 1.393 3 G HN 0.350 8.548 8.290 -0.153 0.000 0.432 4 R N 5.706 126.234 120.500 0.047 0.000 2.185 4 R HA -0.517 4.044 4.340 0.369 0.000 0.247 4 R C 1.119 177.496 176.300 0.128 0.000 1.159 4 R CA 3.378 59.594 56.100 0.193 0.000 0.988 4 R CB 0.196 30.618 30.300 0.203 0.000 0.871 4 R HN -0.087 8.213 8.270 0.051 0.000 0.458 5 N N -5.011 113.725 118.700 0.059 0.000 2.461 5 N HA -0.111 4.661 4.740 0.052 0.000 0.188 5 N C -0.396 175.128 175.510 0.025 0.000 1.134 5 N CA 0.595 53.669 53.050 0.041 0.000 0.878 5 N CB -0.063 38.439 38.487 0.025 0.000 0.972 5 N HN -0.256 8.109 8.380 0.041 0.039 0.456 6 D N 1.950 122.356 120.400 0.010 0.000 2.181 6 D HA 0.332 4.967 4.640 -0.007 0.000 0.248 6 D C -2.169 174.129 176.300 -0.004 0.000 1.020 6 D CA -2.363 51.629 54.000 -0.013 0.000 0.891 6 D CB 2.255 43.026 40.800 -0.049 0.000 1.187 6 D HN 0.201 8.359 8.370 0.009 0.217 0.443 7 P HA -0.245 4.185 4.420 0.015 0.000 0.255 7 P C -0.940 176.351 177.300 -0.015 0.000 1.161 7 P CA 0.337 63.436 63.100 -0.002 0.000 0.768 7 P CB -0.336 31.356 31.700 -0.013 0.000 0.746 8 C N 6.564 125.878 119.300 0.022 0.000 2.431 8 C HA -0.291 4.234 4.460 0.110 0.000 0.397 8 C C 0.809 175.747 174.990 -0.087 0.000 1.436 8 C CA 0.150 59.179 59.018 0.019 0.000 1.596 8 C CB 1.401 29.134 27.740 -0.011 0.000 2.550 8 C HN 0.028 8.099 8.230 0.046 0.186 0.596 9 P HA -0.108 4.255 4.420 -0.094 0.000 0.223 9 P C -0.624 176.610 177.300 -0.110 0.000 1.144 9 P CA 1.506 64.537 63.100 -0.115 0.000 0.783 9 P CB -0.569 31.064 31.700 -0.112 0.000 0.771 10 C N -4.317 114.861 119.300 -0.203 0.000 2.410 10 C HA -0.215 4.205 4.460 -0.066 0.000 0.281 10 C C 1.450 176.411 174.990 -0.049 0.000 1.318 10 C CA 0.170 59.106 59.018 -0.138 0.000 1.776 10 C CB -0.426 27.183 27.740 -0.219 0.000 1.942 10 C HN -0.682 7.296 8.230 -0.327 0.056 0.508 11 G N 1.741 110.510 108.800 -0.052 0.000 2.171 11 G HA2 -0.347 3.597 3.960 -0.025 0.000 0.238 11 G HA3 -0.347 3.603 3.960 -0.016 0.000 0.238 11 G C 0.248 175.143 174.900 -0.007 0.000 1.039 11 G CA 0.314 45.400 45.100 -0.023 0.000 0.759 11 G HN -0.236 7.974 8.290 -0.077 0.033 0.501 12 S N -0.688 115.009 115.700 -0.005 0.000 2.412 12 S HA 0.006 4.486 4.470 0.016 0.000 0.223 12 S C 0.866 175.472 174.600 0.011 0.000 1.048 12 S CA 1.635 59.843 58.200 0.013 0.000 0.954 12 S CB 1.295 64.514 63.200 0.032 0.000 0.840 12 S HN -0.198 8.100 8.310 -0.021 0.000 0.503 13 G N -1.198 107.607 108.800 0.007 0.000 2.901 13 G HA2 -0.191 3.771 3.960 0.004 0.000 0.194 13 G HA3 -0.191 3.775 3.960 0.010 0.000 0.194 13 G C -1.283 173.625 174.900 0.014 0.000 1.020 13 G CA -0.257 44.848 45.100 0.008 0.000 0.787 13 G HN 0.319 8.611 8.290 0.003 0.000 0.477 14 K N 1.823 122.236 120.400 0.022 0.000 2.144 14 K HA 0.140 4.475 4.320 0.025 0.000 0.270 14 K C -0.007 176.618 176.600 0.041 0.000 1.005 14 K CA -0.625 55.681 56.287 0.030 0.000 0.932 14 K CB 0.941 33.463 32.500 0.036 0.000 1.021 14 K HN 0.025 8.289 8.250 0.024 0.000 0.462 15 K N 1.412 121.841 120.400 0.048 0.000 2.285 15 K HA -0.218 4.317 4.320 0.063 -0.177 0.255 15 K C 0.865 177.546 176.600 0.135 0.000 1.000 15 K CA 1.404 57.736 56.287 0.075 0.000 0.887 15 K CB 0.033 32.572 32.500 0.066 0.000 0.997 15 K HN 0.320 8.594 8.250 0.039 0.000 0.510 16 Y N 2.138 122.432 120.300 -0.010 0.000 1.993 16 Y HA -0.421 4.123 4.550 -0.010 0.000 0.267 16 Y C 1.977 177.900 175.900 0.039 0.000 1.155 16 Y CA 3.281 61.386 58.100 0.007 0.000 1.105 16 Y CB 0.218 38.682 38.460 0.006 0.000 0.960 16 Y HN -0.287 8.131 8.280 0.231 0.000 0.486 17 K N -3.721 116.737 120.400 0.098 0.000 2.281 17 K HA -0.311 3.921 4.320 -0.074 0.044 0.203 17 K C 0.981 177.582 176.600 0.002 0.000 1.046 17 K CA 2.320 58.608 56.287 0.002 0.000 0.938 17 K CB -0.757 31.764 32.500 0.035 0.000 0.737 17 K HN -0.602 7.767 8.250 0.198 0.000 0.458 18 Q N -2.822 116.998 119.800 0.033 0.000 2.320 18 Q HA 0.026 4.376 4.340 0.017 0.000 0.201 18 Q C -0.857 175.164 176.000 0.035 0.000 0.910 18 Q CA 0.702 56.522 55.803 0.029 0.000 0.946 18 Q CB -0.339 28.420 28.738 0.035 0.000 1.062 18 Q HN -0.576 7.566 8.270 0.063 0.165 0.503 19 C N -4.047 115.278 119.300 0.043 0.000 3.227 19 C HA -0.010 4.495 4.460 0.074 0.000 0.291 19 C C 0.263 175.326 174.990 0.121 0.000 2.322 19 C CA 1.039 60.116 59.018 0.099 0.000 1.499 19 C CB 1.598 29.422 27.740 0.140 0.000 1.621 19 C HN 0.407 8.449 8.230 0.021 0.201 0.665 20 H N -0.862 118.110 119.070 -0.163 0.000 2.388 20 H HA 0.065 4.516 4.556 -0.174 0.000 0.304 20 H C 1.696 176.724 175.328 -0.501 0.000 1.049 20 H CA 1.828 57.701 56.048 -0.292 0.000 1.371 20 H CB 1.485 31.089 29.762 -0.264 0.000 1.436 20 H HN -0.217 8.138 8.280 0.126 0.000 0.544 21 G N -1.677 106.705 108.800 -0.697 0.000 2.517 21 G HA2 -0.296 3.214 3.960 -0.749 0.000 0.222 21 G HA3 -0.296 3.445 3.960 -0.469 -0.063 0.222 21 G C -0.253 174.505 174.900 -0.237 0.000 1.109 21 G CA 0.991 45.736 45.100 -0.592 0.000 0.746 21 G HN 0.114 7.818 8.290 -0.787 0.113 0.576 22 R N 0.000 120.405 120.500 -0.158 0.000 2.786 22 R HA 0.000 4.294 4.340 -0.077 0.000 0.208 22 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 22 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 22 R HN 0.000 8.139 8.270 -0.155 0.038 0.535