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 1sx1_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 4.334 4.320 0.024 0.000 0.191 1 K C 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 V N 2.297 122.155 119.914 -0.093 0.000 2.960 2 V HA 0.304 4.335 4.120 -0.148 0.000 0.315 2 V C -1.005 175.013 176.094 -0.127 0.000 1.087 2 V CA -1.001 61.183 62.300 -0.192 0.000 0.982 2 V CB 2.611 34.145 31.823 -0.483 0.000 1.039 2 V HN 0.350 8.515 8.190 -0.041 0.000 0.437 3 G N 3.342 112.073 108.800 -0.115 0.000 2.865 3 G HA2 0.212 4.160 3.960 -0.019 0.000 0.292 3 G HA3 0.212 4.146 3.960 -0.043 0.000 0.292 3 G C 0.192 175.076 174.900 -0.026 0.000 0.800 3 G CA -0.492 44.578 45.100 -0.049 0.000 1.838 3 G HN 0.451 8.660 8.290 -0.135 0.000 0.535 4 R N 4.213 124.741 120.500 0.047 0.000 2.228 4 R HA -0.592 3.911 4.340 0.272 0.000 0.259 4 R C 1.663 178.027 176.300 0.105 0.000 1.183 4 R CA 2.657 58.855 56.100 0.162 0.000 1.002 4 R CB -0.685 29.733 30.300 0.196 0.000 0.879 4 R HN -0.239 8.041 8.270 0.059 0.026 0.467 5 N N -1.533 117.199 118.700 0.054 0.000 2.571 5 N HA -0.085 4.683 4.740 0.047 0.000 0.189 5 N C -0.609 174.918 175.510 0.029 0.000 1.154 5 N CA 0.845 53.918 53.050 0.039 0.000 0.907 5 N CB 0.082 38.583 38.487 0.024 0.000 0.977 5 N HN -0.104 8.255 8.380 0.040 0.046 0.449 6 D N 0.000 120.413 120.400 0.021 0.000 2.185 6 D HA 0.427 5.073 4.640 0.009 0.000 0.247 6 D C -2.282 174.035 176.300 0.027 0.000 1.027 6 D CA -2.404 51.600 54.000 0.006 0.000 0.861 6 D CB 2.432 43.215 40.800 -0.028 0.000 1.202 6 D HN 0.297 8.468 8.370 0.020 0.211 0.453 7 P HA -0.234 4.224 4.420 0.063 0.000 0.258 7 P C -0.981 176.357 177.300 0.062 0.000 1.172 7 P CA 0.122 63.251 63.100 0.048 0.000 0.762 7 P CB -0.139 31.580 31.700 0.031 0.000 0.764 8 C N 6.275 125.654 119.300 0.131 0.000 2.275 8 C HA -0.204 4.426 4.460 0.282 0.000 0.391 8 C C 0.997 176.052 174.990 0.109 0.000 1.503 8 C CA -0.054 59.090 59.018 0.211 0.000 1.502 8 C CB -0.317 27.600 27.740 0.294 0.000 2.529 8 C HN 0.291 8.482 8.230 0.138 0.123 0.588 9 P HA -0.132 4.279 4.420 -0.015 0.000 0.222 9 P C -0.392 176.919 177.300 0.018 0.000 1.147 9 P CA 1.484 64.583 63.100 -0.001 0.000 0.790 9 P CB -0.608 31.060 31.700 -0.053 0.000 0.780 10 C N -6.668 112.664 119.300 0.053 0.000 2.411 10 C HA -0.065 4.391 4.460 -0.007 0.000 0.279 10 C C 1.456 176.480 174.990 0.057 0.000 1.288 10 C CA 0.019 59.065 59.018 0.047 0.000 1.764 10 C CB -0.769 27.056 27.740 0.142 0.000 1.974 10 C HN -0.454 7.794 8.230 0.109 0.047 0.498 11 G N 3.109 111.947 108.800 0.064 0.000 2.165 11 G HA2 -0.325 3.659 3.960 0.040 0.000 0.226 11 G HA3 -0.325 3.656 3.960 0.034 0.000 0.226 11 G C -0.118 174.813 174.900 0.052 0.000 1.035 11 G CA 0.284 45.412 45.100 0.046 0.000 0.744 11 G HN -0.060 8.251 8.290 0.079 0.026 0.501 12 S N -0.565 115.177 115.700 0.070 0.000 2.427 12 S HA -0.009 4.490 4.470 0.049 0.000 0.224 12 S C 1.173 175.799 174.600 0.042 0.000 1.047 12 S CA 0.487 58.721 58.200 0.058 0.000 0.953 12 S CB 1.111 64.353 63.200 0.070 0.000 0.824 12 S HN -0.259 8.106 8.310 0.091 0.000 0.502 13 G N 0.510 109.338 108.800 0.047 0.000 2.901 13 G HA2 -0.226 3.754 3.960 0.032 0.000 0.194 13 G HA3 -0.226 3.751 3.960 0.028 0.000 0.194 13 G C -0.761 174.162 174.900 0.038 0.000 1.020 13 G CA -0.471 44.651 45.100 0.035 0.000 0.787 13 G HN 0.262 8.590 8.290 0.062 0.000 0.477 14 K N 1.790 122.217 120.400 0.045 0.000 2.098 14 K HA 0.234 4.576 4.320 0.036 0.000 0.261 14 K C -0.073 176.572 176.600 0.075 0.000 0.987 14 K CA -1.198 55.117 56.287 0.045 0.000 0.916 14 K CB 0.951 33.468 32.500 0.028 0.000 1.039 14 K HN -0.585 7.694 8.250 0.048 0.000 0.455 15 K N 1.143 121.588 120.400 0.074 0.000 2.180 15 K HA -0.017 4.573 4.320 0.115 -0.201 0.251 15 K C 0.614 177.318 176.600 0.173 0.000 1.014 15 K CA 0.228 56.581 56.287 0.111 0.000 0.913 15 K CB 0.594 33.144 32.500 0.084 0.000 1.008 15 K HN 0.030 8.313 8.250 0.054 0.000 0.490 16 Y N 2.780 123.101 120.300 0.035 0.000 2.040 16 Y HA -0.450 4.143 4.550 0.072 0.000 0.275 16 Y C 1.530 177.449 175.900 0.033 0.000 1.171 16 Y CA 3.409 61.537 58.100 0.046 0.000 1.123 16 Y CB -0.014 38.468 38.460 0.038 0.000 0.963 16 Y HN -0.063 8.391 8.280 0.290 0.000 0.493 17 K N -3.528 116.951 120.400 0.132 0.000 2.286 17 K HA -0.354 3.964 4.320 -0.003 0.000 0.203 17 K C 1.781 178.377 176.600 -0.007 0.000 1.045 17 K CA 2.326 58.633 56.287 0.034 0.000 0.935 17 K CB -0.680 31.851 32.500 0.052 0.000 0.737 17 K HN -0.550 7.823 8.250 0.205 0.000 0.460 18 Q N -3.663 116.143 119.800 0.010 0.000 2.373 18 Q HA -0.041 4.287 4.340 -0.020 0.000 0.210 18 Q C 0.041 176.016 176.000 -0.042 0.000 0.913 18 Q CA 1.383 57.179 55.803 -0.011 0.000 0.911 18 Q CB 2.057 30.800 28.738 0.008 0.000 1.040 18 Q HN -0.306 7.822 8.270 0.048 0.170 0.521 19 C N -2.166 117.111 119.300 -0.039 0.000 2.332 19 C HA 0.263 4.648 4.460 -0.125 0.000 0.070 19 C C 1.862 176.731 174.990 -0.202 0.000 2.415 19 C CA -0.801 58.161 59.018 -0.094 0.000 1.820 19 C CB 0.986 28.735 27.740 0.015 0.000 2.740 19 C HN 0.322 8.349 8.230 0.005 0.207 0.314 20 H N 0.915 119.890 119.070 -0.159 0.000 2.387 20 H HA -0.284 4.161 4.556 -0.186 0.000 0.299 20 H C 1.949 176.885 175.328 -0.652 0.000 1.090 20 H CA 3.251 59.128 56.048 -0.285 0.000 1.332 20 H CB -0.103 29.569 29.762 -0.149 0.000 1.386 20 H HN -0.042 8.280 8.280 0.070 0.000 0.516 21 G N -4.444 103.697 108.800 -1.099 0.000 2.517 21 G HA2 -0.321 2.325 3.960 -2.190 0.000 0.222 21 G HA3 -0.321 2.982 3.960 -1.010 0.051 0.222 21 G C -0.137 174.493 174.900 -0.449 0.000 1.109 21 G CA 1.307 45.591 45.100 -1.361 0.000 0.746 21 G HN 0.223 7.975 8.290 -0.820 0.046 0.576 22 R N 0.000 120.333 120.500 -0.279 0.000 2.786 22 R HA 0.000 4.258 4.340 -0.136 0.000 0.208 22 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 22 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 22 R HN 0.000 7.951 8.270 -0.287 0.147 0.535