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 3pyr_1_1 DATA FIRST_RESID 36 DATA SEQUENCE VPARIIcGcG NVIETYSTKP EIYVEVcSKc 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.047 176.094 -0.079 0.000 1.182 36 V CA 0.000 62.341 62.300 0.068 0.000 1.235 36 V CB 0.000 31.831 31.823 0.014 0.000 1.184 37 P HA 0.323 nan 4.420 nan 0.000 0.268 37 P C 0.159 177.285 177.300 -0.290 0.000 1.282 37 P CA 0.715 63.504 63.100 -0.519 0.000 0.880 37 P CB 0.742 32.205 31.700 -0.395 0.000 0.971 38 A N 5.753 128.423 122.820 -0.249 0.000 2.457 38 A HA 0.126 4.446 4.320 0.000 0.000 0.298 38 A C 0.649 178.141 177.584 -0.153 0.000 1.288 38 A CA -0.464 51.482 52.037 -0.151 0.000 0.956 38 A CB -0.380 18.567 19.000 -0.088 0.000 1.135 38 A HN 0.387 nan 8.150 nan 0.000 0.535 39 R N 2.649 123.056 120.500 -0.154 0.000 2.325 39 R HA 0.196 4.536 4.340 0.000 0.000 0.323 39 R C -0.964 175.250 176.300 -0.143 0.000 1.177 39 R CA -0.379 55.636 56.100 -0.142 0.000 1.018 39 R CB 0.133 30.350 30.300 -0.138 0.000 1.070 39 R HN 0.592 nan 8.270 nan 0.000 0.495 40 I N 4.526 125.033 120.570 -0.106 0.000 2.576 40 I HA -0.065 4.105 4.170 0.000 0.000 0.288 40 I C 0.653 176.722 176.117 -0.080 0.000 1.126 40 I CA 0.397 61.644 61.300 -0.088 0.000 1.362 40 I CB 0.338 38.307 38.000 -0.051 0.000 1.419 40 I HN 0.464 nan 8.210 nan 0.000 0.533 41 I N 6.782 127.290 120.570 -0.105 0.000 2.664 41 I HA 0.074 4.244 4.170 0.000 0.000 0.291 41 I C 0.348 176.475 176.117 0.017 0.000 1.120 41 I CA -0.415 60.852 61.300 -0.055 0.000 1.503 41 I CB -1.062 36.883 38.000 -0.092 0.000 1.506 41 I HN 0.545 nan 8.210 nan 0.000 0.621 42 c N 0.625 119.231 118.600 0.009 0.000 2.648 42 c HA 0.481 5.051 4.570 0.000 0.000 0.415 42 c C 1.459 175.568 174.090 0.031 0.000 1.366 42 c CA -0.898 55.446 56.329 0.026 0.000 1.756 42 c CB -0.411 42.106 42.510 0.013 0.000 2.549 42 c HN 0.771 nan 8.230 nan 0.000 0.597 43 G N 2.644 111.468 108.800 0.041 0.000 2.852 43 G HA2 0.379 4.339 3.960 0.000 0.000 0.280 43 G HA3 0.379 4.339 3.960 0.000 0.000 0.280 43 G C 0.701 175.614 174.900 0.021 0.000 0.731 43 G CA 0.296 45.417 45.100 0.035 0.000 2.037 43 G HN 1.784 nan 8.290 nan 0.000 0.560 44 c N -1.112 117.498 118.600 0.017 0.000 4.210 44 c HA 0.563 5.133 4.570 0.000 0.000 0.334 44 c C 1.066 175.161 174.090 0.008 0.000 2.231 44 c CA -0.059 56.276 56.329 0.011 0.000 1.540 44 c CB -0.169 42.347 42.510 0.010 0.000 2.780 44 c HN 1.713 nan 8.230 nan 0.000 0.536 45 G N 1.575 110.379 108.800 0.008 0.000 2.338 45 G HA2 0.014 3.974 3.960 0.000 0.000 0.115 45 G HA3 0.014 3.974 3.960 0.000 0.000 0.115 45 G C -0.839 174.062 174.900 0.001 0.000 1.053 45 G CA 0.239 45.342 45.100 0.005 0.000 0.733 45 G HN 0.949 nan 8.290 nan 0.000 0.482 46 N N -0.562 118.138 118.700 -0.001 0.000 2.455 46 N HA 0.514 5.254 4.740 0.000 0.000 0.285 46 N C -1.231 174.271 175.510 -0.014 0.000 1.080 46 N CA -0.594 52.453 53.050 -0.006 0.000 0.932 46 N CB 2.252 40.736 38.487 -0.005 0.000 1.610 46 N HN 0.077 nan 8.380 nan 0.000 0.493 47 V N 4.544 124.446 119.914 -0.021 0.000 2.380 47 V HA 0.407 4.527 4.120 0.000 0.000 0.272 47 V C -0.597 175.472 176.094 -0.041 0.000 1.011 47 V CA -0.500 61.779 62.300 -0.036 0.000 0.826 47 V CB 0.568 32.368 31.823 -0.038 0.000 1.040 47 V HN 0.505 nan 8.190 nan 0.000 0.441 48 I N 2.919 123.462 120.570 -0.045 0.000 2.353 48 I HA 0.431 4.601 4.170 0.000 0.000 0.293 48 I C 0.442 176.515 176.117 -0.073 0.000 0.992 48 I CA -0.427 60.845 61.300 -0.046 0.000 1.268 48 I CB 1.132 39.113 38.000 -0.031 0.000 1.387 48 I HN 0.381 nan 8.210 nan 0.000 0.478 49 E N 4.663 124.813 120.200 -0.084 0.000 1.964 49 E HA 0.228 4.578 4.350 0.000 0.000 0.264 49 E C -0.003 176.490 176.600 -0.177 0.000 1.120 49 E CA -0.062 56.251 56.400 -0.145 0.000 1.061 49 E CB 0.068 29.683 29.700 -0.143 0.000 1.190 49 E HN 0.629 nan 8.360 nan 0.000 0.459 50 T N 0.631 115.093 114.554 -0.153 0.000 3.560 50 T HA 0.284 4.634 4.350 0.000 0.000 0.350 50 T C -0.366 174.185 174.700 -0.248 0.000 1.264 50 T CA -0.048 62.003 62.100 -0.082 0.000 0.924 50 T CB 0.161 69.023 68.868 -0.009 0.000 1.997 50 T HN 0.231 nan 8.240 nan 0.000 0.553 51 Y N -0.174 120.116 120.300 -0.016 0.000 2.332 51 Y HA 0.583 5.133 4.550 0.000 0.000 0.325 51 Y C 0.095 175.986 175.900 -0.014 0.000 1.054 51 Y CA -0.449 57.642 58.100 -0.015 0.000 1.119 51 Y CB 2.192 40.645 38.460 -0.011 0.000 1.168 51 Y HN 0.658 nan 8.280 nan 0.000 0.439 52 S N 0.785 116.541 115.700 0.094 0.000 2.656 52 S HA 0.374 4.844 4.470 0.000 0.000 0.265 52 S C -1.115 173.501 174.600 0.027 0.000 1.110 52 S CA -0.606 57.627 58.200 0.055 0.000 0.821 52 S CB 0.558 63.774 63.200 0.027 0.000 1.099 52 S HN 0.700 nan 8.310 nan 0.000 0.471 53 T N 1.477 116.043 114.554 0.021 0.000 2.902 53 T HA 0.497 4.847 4.350 0.000 0.000 0.301 53 T C -0.679 174.018 174.700 -0.006 0.000 1.012 53 T CA 0.064 62.171 62.100 0.012 0.000 1.151 53 T CB -0.360 68.516 68.868 0.014 0.000 0.946 53 T HN 0.898 nan 8.240 nan 0.000 0.542 54 K N 2.563 122.957 120.400 -0.011 0.000 6.691 54 K HA -0.103 4.217 4.320 0.000 0.000 0.741 54 K C -2.408 174.155 176.600 -0.061 0.000 2.096 54 K CA 0.370 56.641 56.287 -0.027 0.000 1.671 54 K CB -1.092 31.399 32.500 -0.015 0.000 1.891 54 K HN 0.385 nan 8.250 nan 0.000 0.314 55 P HA -0.172 nan 4.420 nan 0.000 0.217 55 P C -0.165 177.036 177.300 -0.164 0.000 1.150 55 P CA 1.054 64.085 63.100 -0.115 0.000 0.832 55 P CB 0.261 31.900 31.700 -0.102 0.000 0.787 56 E N 0.638 120.729 120.200 -0.182 0.000 2.053 56 E HA 0.036 4.386 4.350 0.000 0.000 0.297 56 E C -0.067 176.264 176.600 -0.450 0.000 1.173 56 E CA 0.209 56.393 56.400 -0.359 0.000 1.219 56 E CB -0.594 28.944 29.700 -0.269 0.000 1.103 56 E HN 0.247 nan 8.360 nan 0.000 0.476 57 I N 2.861 123.216 120.570 -0.359 0.000 2.269 57 I HA 0.061 4.231 4.170 0.000 0.000 0.293 57 I C 0.020 175.985 176.117 -0.253 0.000 1.106 57 I CA -0.673 60.491 61.300 -0.226 0.000 1.248 57 I CB -0.660 37.269 38.000 -0.118 0.000 1.444 57 I HN 0.146 nan 8.210 nan 0.000 0.497 58 Y N 5.634 125.929 120.300 -0.009 0.000 2.539 58 Y HA 0.324 4.874 4.550 0.000 0.000 0.352 58 Y C 0.704 176.601 175.900 -0.006 0.000 1.004 58 Y CA -0.159 57.937 58.100 -0.007 0.000 1.278 58 Y CB 0.550 39.006 38.460 -0.006 0.000 1.136 58 Y HN 0.283 nan 8.280 nan 0.000 0.528 59 V N 2.019 121.997 119.914 0.106 0.000 3.344 59 V HA 0.643 4.763 4.120 0.000 0.000 0.301 59 V C -0.382 175.747 176.094 0.059 0.000 1.286 59 V CA -1.024 61.314 62.300 0.065 0.000 1.028 59 V CB 2.226 34.066 31.823 0.027 0.000 1.223 59 V HN 0.623 nan 8.190 nan 0.000 0.478 60 E N -1.024 119.198 120.200 0.036 0.000 2.392 60 E HA 0.294 4.644 4.350 0.000 0.000 0.281 60 E C -0.626 175.985 176.600 0.019 0.000 1.088 60 E CA -0.461 55.956 56.400 0.029 0.000 0.850 60 E CB 1.439 31.156 29.700 0.029 0.000 1.267 60 E HN 1.138 nan 8.360 nan 0.000 0.438 61 V N -0.777 119.145 119.914 0.015 0.000 5.117 61 V HA -0.351 3.769 4.120 0.000 0.000 0.285 61 V C 1.348 177.448 176.094 0.009 0.000 0.490 61 V CA 1.262 63.569 62.300 0.011 0.000 0.728 61 V CB -3.437 28.392 31.823 0.010 0.000 0.597 61 V HN 0.956 nan 8.190 nan 0.000 1.265 62 c N -0.340 118.265 118.600 0.008 0.000 2.457 62 c HA 0.473 5.043 4.570 0.000 0.000 0.262 62 c C 2.573 176.666 174.090 0.004 0.000 2.638 62 c CA 0.358 56.691 56.329 0.006 0.000 1.785 62 c CB -0.199 42.313 42.510 0.003 0.000 1.919 62 c HN 1.157 nan 8.230 nan 0.000 0.507 63 S N -0.392 115.310 115.700 0.003 0.000 2.561 63 S HA -0.094 4.376 4.470 0.000 0.000 0.225 63 S C 1.492 176.094 174.600 0.002 0.000 0.977 63 S CA 1.110 59.312 58.200 0.003 0.000 0.926 63 S CB -0.576 62.626 63.200 0.002 0.000 0.769 63 S HN 0.790 nan 8.310 nan 0.000 0.533 64 K N 0.977 121.378 120.400 0.002 0.000 2.366 64 K HA 0.119 4.439 4.320 0.000 0.000 0.198 64 K C 0.463 177.065 176.600 0.003 0.000 1.044 64 K CA 0.811 57.099 56.287 0.002 0.000 0.973 64 K CB -0.173 32.328 32.500 0.001 0.000 0.767 64 K HN 0.768 nan 8.250 nan 0.000 0.475 65 c N 0.000 118.602 118.600 0.004 0.000 2.653 65 c HA 0.000 4.570 4.570 0.000 0.000 0.325 65 c CA 0.000 56.331 56.329 0.004 0.000 1.963 65 c CB 0.000 42.513 42.510 0.005 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568