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 1w7z_1_D DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 c N 1.513 120.118 118.600 0.009 0.000 2.322 2 c HA 0.835 5.405 4.570 0.001 0.000 0.324 2 c C -2.002 172.095 174.090 0.012 0.000 1.284 2 c CA -1.639 54.697 56.329 0.012 0.000 1.606 2 c CB 0.489 43.009 42.510 0.016 0.000 2.251 2 c HN 0.604 nan 8.230 nan 0.000 0.502 3 P HA 0.206 nan 4.420 nan 0.000 0.268 3 P C -0.162 177.147 177.300 0.014 0.000 1.208 3 P CA 0.164 63.272 63.100 0.012 0.000 0.777 3 P CB 0.360 32.068 31.700 0.014 0.000 0.875 4 R N 1.848 122.354 120.500 0.010 0.000 2.978 4 R HA 0.279 4.620 4.340 0.001 0.000 0.298 4 R C 0.016 176.322 176.300 0.009 0.000 1.296 4 R CA -0.257 55.846 56.100 0.006 0.000 1.181 4 R CB -0.431 29.867 30.300 -0.003 0.000 1.348 4 R HN 0.500 nan 8.270 nan 0.000 0.585 5 I N 1.568 122.150 120.570 0.021 0.000 2.395 5 I HA 0.133 4.304 4.170 0.001 0.000 0.289 5 I C 0.525 176.676 176.117 0.056 0.000 1.023 5 I CA -0.474 60.845 61.300 0.031 0.000 1.350 5 I CB 1.104 39.123 38.000 0.031 0.000 1.409 5 I HN -0.064 nan 8.210 nan 0.000 0.507 6 L N 7.603 128.868 121.223 0.070 0.000 2.313 6 L HA 0.429 4.769 4.340 0.001 0.000 0.282 6 L C -0.359 176.627 176.870 0.193 0.000 1.092 6 L CA 0.027 54.953 54.840 0.145 0.000 0.831 6 L CB 0.225 42.355 42.059 0.118 0.000 1.159 6 L HN 0.482 nan 8.230 nan 0.000 0.442 7 I N 3.910 124.624 120.570 0.239 0.000 2.534 7 I HA 0.375 4.546 4.170 0.001 0.000 0.288 7 I C -0.186 175.955 176.117 0.040 0.000 1.077 7 I CA -0.706 60.664 61.300 0.116 0.000 1.051 7 I CB 2.134 40.172 38.000 0.063 0.000 1.234 7 I HN 0.568 nan 8.210 nan 0.000 0.425 8 R N 3.812 124.224 120.500 -0.147 0.000 2.531 8 R HA 0.693 5.034 4.340 0.001 0.000 0.273 8 R C -0.649 175.533 176.300 -0.196 0.000 1.070 8 R CA -0.309 55.561 56.100 -0.384 0.000 1.112 8 R CB 1.333 31.358 30.300 -0.457 0.000 1.049 8 R HN 0.848 nan 8.270 nan 0.000 0.508 9 c N -0.328 118.154 118.600 -0.196 0.000 3.288 9 c HA 0.492 5.063 4.570 0.001 0.000 0.318 9 c C 0.392 174.427 174.090 -0.091 0.000 1.356 9 c CA -0.992 55.276 56.329 -0.101 0.000 1.359 9 c CB 1.904 44.382 42.510 -0.054 0.000 1.688 9 c HN 0.927 nan 8.230 nan 0.000 0.467 10 K N 0.401 120.766 120.400 -0.058 0.000 2.399 10 K HA 0.297 4.617 4.320 0.001 0.000 0.196 10 K C 0.574 177.158 176.600 -0.027 0.000 1.117 10 K CA 1.011 57.272 56.287 -0.043 0.000 0.965 10 K CB 0.268 32.745 32.500 -0.038 0.000 0.983 10 K HN 0.934 nan 8.250 nan 0.000 0.531 11 Q N -1.278 118.509 119.800 -0.022 0.000 2.501 11 Q HA 0.315 4.655 4.340 0.001 0.000 0.288 11 Q C -0.768 175.227 176.000 -0.008 0.000 1.051 11 Q CA -0.709 55.087 55.803 -0.012 0.000 0.788 11 Q CB 1.245 29.977 28.738 -0.010 0.000 1.469 11 Q HN -0.211 nan 8.270 nan 0.000 0.416 12 D N 1.016 121.415 120.400 -0.002 0.000 2.144 12 D HA -0.156 4.484 4.640 0.001 0.000 0.199 12 D C 1.843 178.143 176.300 0.001 0.000 0.984 12 D CA 2.198 56.200 54.000 0.002 0.000 0.834 12 D CB -0.102 40.700 40.800 0.004 0.000 0.955 12 D HN 0.659 nan 8.370 nan 0.000 0.465 13 S N 0.377 116.077 115.700 -0.001 0.000 2.500 13 S HA -0.134 4.337 4.470 0.001 0.000 0.239 13 S C 1.264 175.863 174.600 -0.003 0.000 0.989 13 S CA 0.729 58.929 58.200 -0.001 0.000 0.951 13 S CB -0.077 63.122 63.200 -0.002 0.000 0.759 13 S HN 0.027 nan 8.310 nan 0.000 0.523 14 D N 1.011 121.407 120.400 -0.006 0.000 2.310 14 D HA 0.092 4.732 4.640 0.001 0.000 0.212 14 D C 0.629 176.927 176.300 -0.003 0.000 0.965 14 D CA 0.294 54.288 54.000 -0.009 0.000 0.879 14 D CB -0.411 40.378 40.800 -0.018 0.000 0.921 14 D HN 0.432 nan 8.370 nan 0.000 0.510 15 c N 0.376 118.978 118.600 0.003 0.000 2.347 15 c HA 0.436 5.007 4.570 0.001 0.000 0.366 15 c C 1.057 175.153 174.090 0.011 0.000 1.241 15 c CA -1.046 55.290 56.329 0.011 0.000 2.360 15 c CB 0.739 43.259 42.510 0.017 0.000 2.290 15 c HN 0.131 nan 8.230 nan 0.000 0.587 16 L N 1.593 122.825 121.223 0.015 0.000 2.479 16 L HA 0.404 4.744 4.340 0.001 0.000 0.248 16 L C 0.957 177.833 176.870 0.011 0.000 1.205 16 L CA -0.301 54.546 54.840 0.012 0.000 0.817 16 L CB 0.033 42.101 42.059 0.014 0.000 1.162 16 L HN 0.828 nan 8.230 nan 0.000 0.486 17 A N 0.475 123.300 122.820 0.009 0.000 2.546 17 A HA 0.382 4.702 4.320 0.001 0.000 0.243 17 A C 1.094 178.683 177.584 0.009 0.000 1.063 17 A CA 0.636 52.677 52.037 0.008 0.000 0.757 17 A CB -0.494 18.509 19.000 0.006 0.000 0.991 17 A HN 1.087 nan 8.150 nan 0.000 0.503 18 G N 0.513 109.318 108.800 0.008 0.000 2.176 18 G HA2 -0.212 3.748 3.960 0.001 0.000 0.232 18 G HA3 -0.212 3.748 3.960 0.001 0.000 0.232 18 G C 0.207 175.114 174.900 0.012 0.000 0.986 18 G CA 0.149 45.254 45.100 0.009 0.000 0.643 18 G HN 1.284 nan 8.290 nan 0.000 0.522 19 c N 0.189 118.797 118.600 0.014 0.000 2.667 19 c HA 0.920 5.491 4.570 0.001 0.000 0.323 19 c C 0.622 174.722 174.090 0.017 0.000 1.214 19 c CA -0.302 56.038 56.329 0.018 0.000 1.721 19 c CB 1.509 44.033 42.510 0.023 0.000 2.275 19 c HN 1.128 nan 8.230 nan 0.000 0.491 20 V N -0.824 119.102 119.914 0.021 0.000 3.074 20 V HA 0.688 4.808 4.120 0.001 0.000 0.314 20 V C -0.348 175.762 176.094 0.027 0.000 1.117 20 V CA -0.740 61.572 62.300 0.019 0.000 1.014 20 V CB 1.208 33.041 31.823 0.017 0.000 1.057 20 V HN 1.019 nan 8.190 nan 0.000 0.438 21 c N 3.041 121.653 118.600 0.021 0.000 2.349 21 c HA 0.750 5.321 4.570 0.001 0.000 0.348 21 c C 1.189 175.297 174.090 0.030 0.000 1.223 21 c CA 0.383 56.726 56.329 0.023 0.000 1.746 21 c CB -1.237 41.275 42.510 0.004 0.000 2.360 21 c HN 1.350 nan 8.230 nan 0.000 0.533 22 G N 6.731 115.562 108.800 0.052 0.000 2.634 22 G HA2 0.357 4.317 3.960 0.001 0.000 0.255 22 G HA3 0.357 4.317 3.960 0.001 0.000 0.255 22 G C -1.019 173.913 174.900 0.053 0.000 1.205 22 G CA -0.576 44.558 45.100 0.057 0.000 0.884 22 G HN 0.609 nan 8.290 nan 0.000 0.549 23 P HA -0.110 nan 4.420 nan 0.000 0.225 23 P C 1.006 178.338 177.300 0.053 0.000 1.148 23 P CA 1.006 64.130 63.100 0.039 0.000 0.779 23 P CB -0.083 31.635 31.700 0.031 0.000 0.780 24 N N -0.905 117.850 118.700 0.091 0.000 2.461 24 N HA 0.063 4.803 4.740 0.001 0.000 0.188 24 N C 1.061 176.664 175.510 0.156 0.000 1.134 24 N CA 0.469 53.606 53.050 0.145 0.000 0.878 24 N CB -0.550 38.056 38.487 0.199 0.000 0.972 24 N HN 0.033 nan 8.380 nan 0.000 0.456 25 G N -0.151 108.684 108.800 0.059 0.000 2.147 25 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 25 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 25 G C -0.409 174.344 174.900 -0.245 0.000 1.005 25 G CA 0.001 45.047 45.100 -0.090 0.000 0.713 25 G HN 0.356 nan 8.290 nan 0.000 0.515 26 F N -0.561 119.389 119.950 -0.000 0.000 2.561 26 F HA 0.612 5.139 4.527 -0.000 0.000 0.321 26 F C 1.107 176.907 175.800 -0.000 0.000 1.065 26 F CA -1.054 56.946 58.000 -0.000 0.000 0.934 26 F CB 1.402 40.402 39.000 -0.000 0.000 1.215 26 F HN 0.127 nan 8.300 nan 0.000 0.471 27 c N 1.767 120.486 118.600 0.197 0.000 2.644 27 c HA 0.737 5.307 4.570 0.001 0.000 0.417 27 c C 0.793 174.945 174.090 0.103 0.000 1.304 27 c CA -0.099 56.295 56.329 0.109 0.000 2.035 27 c CB -0.487 42.070 42.510 0.079 0.000 2.673 27 c HN 0.972 nan 8.230 nan 0.000 0.602 28 G N 1.463 110.302 108.800 0.065 0.000 2.548 28 G HA2 0.522 4.483 3.960 0.001 0.000 0.301 28 G HA3 0.522 4.483 3.960 0.001 0.000 0.301 28 G C -1.328 173.590 174.900 0.030 0.000 1.349 28 G CA -0.376 44.751 45.100 0.045 0.000 0.792 28 G HN 0.653 nan 8.290 nan 0.000 0.481 29 S N 2.127 117.840 115.700 0.020 0.000 2.565 29 S HA 0.529 4.999 4.470 0.001 0.000 0.276 29 S C -1.986 172.622 174.600 0.014 0.000 1.326 29 S CA -0.627 57.582 58.200 0.015 0.000 1.045 29 S CB 1.292 64.498 63.200 0.010 0.000 0.918 29 S HN 0.545 nan 8.310 nan 0.000 0.505 30 P HA 0.451 nan 4.420 nan 0.000 0.270 30 P C -0.276 177.030 177.300 0.009 0.000 1.223 30 P CA 0.025 63.132 63.100 0.011 0.000 0.785 30 P CB 0.320 32.026 31.700 0.010 0.000 0.923 31 A N 0.000 122.825 122.820 0.009 0.000 2.254 31 A HA 0.000 4.321 4.320 0.001 0.000 0.244 31 A CA 0.000 52.041 52.037 0.007 0.000 0.836 31 A CB 0.000 19.003 19.000 0.005 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486