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 3pyo_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 0.000 176.046 176.094 -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 0.325 nan 4.420 nan 0.000 0.268 37 P C 0.156 177.282 177.300 -0.290 0.000 1.282 37 P CA 0.714 63.502 63.100 -0.520 0.000 0.880 37 P CB 0.742 32.204 31.700 -0.396 0.000 0.971 38 A N 5.754 128.425 122.820 -0.249 0.000 2.457 38 A HA 0.129 4.449 4.320 -0.000 0.000 0.298 38 A C 0.645 178.138 177.584 -0.153 0.000 1.288 38 A CA -0.466 51.480 52.037 -0.150 0.000 0.956 38 A CB -0.371 18.576 19.000 -0.088 0.000 1.135 38 A HN 0.387 nan 8.150 nan 0.000 0.535 39 R N 2.657 123.065 120.500 -0.154 0.000 2.325 39 R HA 0.200 4.540 4.340 -0.000 0.000 0.323 39 R C -0.971 175.244 176.300 -0.143 0.000 1.177 39 R CA -0.384 55.631 56.100 -0.141 0.000 1.018 39 R CB 0.149 30.366 30.300 -0.138 0.000 1.070 39 R HN 0.592 nan 8.270 nan 0.000 0.495 40 I N 4.526 125.032 120.570 -0.106 0.000 2.576 40 I HA -0.064 4.106 4.170 -0.000 0.000 0.288 40 I C 0.649 176.718 176.117 -0.080 0.000 1.126 40 I CA 0.393 61.640 61.300 -0.088 0.000 1.362 40 I CB 0.346 38.316 38.000 -0.051 0.000 1.419 40 I HN 0.465 nan 8.210 nan 0.000 0.533 41 I N 6.791 127.298 120.570 -0.105 0.000 2.664 41 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 41 I C 0.346 176.473 176.117 0.017 0.000 1.120 41 I CA -0.417 60.849 61.300 -0.055 0.000 1.503 41 I CB -1.052 36.893 38.000 -0.092 0.000 1.506 41 I HN 0.546 nan 8.210 nan 0.000 0.621 42 c N 0.618 119.224 118.600 0.009 0.000 2.648 42 c HA 0.481 5.051 4.570 -0.000 0.000 0.415 42 c C 1.460 175.569 174.090 0.031 0.000 1.366 42 c CA -0.896 55.448 56.329 0.026 0.000 1.756 42 c CB -0.407 42.111 42.510 0.013 0.000 2.549 42 c HN 0.771 nan 8.230 nan 0.000 0.597 43 G N 2.646 111.471 108.800 0.041 0.000 2.852 43 G HA2 0.378 4.338 3.960 -0.000 0.000 0.280 43 G HA3 0.378 4.338 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 1.781 nan 8.290 nan 0.000 0.560 44 c N -1.128 117.482 118.600 0.017 0.000 4.210 44 c HA 0.564 5.134 4.570 -0.000 0.000 0.334 44 c C 1.067 175.162 174.090 0.008 0.000 2.231 44 c CA -0.062 56.273 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 1.707 nan 8.230 nan 0.000 0.536 45 G N 1.572 110.377 108.800 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 -0.839 174.061 174.900 0.001 0.000 1.053 45 G CA 0.238 45.340 45.100 0.005 0.000 0.733 45 G HN 0.946 nan 8.290 nan 0.000 0.482 46 N N -0.565 118.134 118.700 -0.001 0.000 2.455 46 N HA 0.516 5.256 4.740 -0.000 0.000 0.285 46 N C -1.233 174.269 175.510 -0.014 0.000 1.080 46 N CA -0.595 52.451 53.050 -0.006 0.000 0.932 46 N CB 2.256 40.740 38.487 -0.005 0.000 1.610 46 N HN 0.078 nan 8.380 nan 0.000 0.493 47 V N 4.536 124.438 119.914 -0.021 0.000 2.380 47 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 47 V C -0.600 175.469 176.094 -0.041 0.000 1.011 47 V CA -0.500 61.779 62.300 -0.036 0.000 0.826 47 V CB 0.574 32.374 31.823 -0.038 0.000 1.040 47 V HN 0.506 nan 8.190 nan 0.000 0.441 48 I N 2.916 123.459 120.570 -0.045 0.000 2.385 48 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 48 I C 0.439 176.512 176.117 -0.073 0.000 0.988 48 I CA -0.428 60.845 61.300 -0.045 0.000 1.265 48 I CB 1.137 39.118 38.000 -0.030 0.000 1.388 48 I HN 0.382 nan 8.210 nan 0.000 0.480 49 E N 4.646 124.796 120.200 -0.083 0.000 1.964 49 E HA 0.230 4.580 4.350 -0.000 0.000 0.264 49 E C -0.010 176.484 176.600 -0.176 0.000 1.120 49 E CA -0.065 56.249 56.400 -0.144 0.000 1.061 49 E CB 0.080 29.694 29.700 -0.143 0.000 1.190 49 E HN 0.629 nan 8.360 nan 0.000 0.459 50 T N 0.639 115.102 114.554 -0.152 0.000 3.560 50 T HA 0.285 4.635 4.350 -0.000 0.000 0.350 50 T C -0.369 174.184 174.700 -0.245 0.000 1.264 50 T CA -0.048 62.004 62.100 -0.080 0.000 0.924 50 T CB 0.161 69.024 68.868 -0.008 0.000 1.997 50 T HN 0.232 nan 8.240 nan 0.000 0.553 51 Y N -0.173 120.117 120.300 -0.016 0.000 2.332 51 Y HA 0.582 5.132 4.550 -0.000 0.000 0.325 51 Y C 0.092 175.983 175.900 -0.014 0.000 1.054 51 Y CA -0.450 57.641 58.100 -0.015 0.000 1.119 51 Y CB 2.191 40.644 38.460 -0.011 0.000 1.168 51 Y HN 0.659 nan 8.280 nan 0.000 0.439 52 S N 0.791 116.548 115.700 0.094 0.000 2.656 52 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 52 S C -1.112 173.504 174.600 0.027 0.000 1.110 52 S CA -0.604 57.629 58.200 0.055 0.000 0.821 52 S CB 0.557 63.773 63.200 0.027 0.000 1.099 52 S HN 0.702 nan 8.310 nan 0.000 0.471 53 T N 1.475 116.042 114.554 0.021 0.000 2.902 53 T HA 0.496 4.846 4.350 -0.000 0.000 0.301 53 T C -0.675 174.022 174.700 -0.005 0.000 1.012 53 T CA 0.067 62.174 62.100 0.012 0.000 1.151 53 T CB -0.361 68.515 68.868 0.014 0.000 0.946 53 T HN 0.899 nan 8.240 nan 0.000 0.542 54 K N 2.564 122.958 120.400 -0.011 0.000 6.865 54 K HA -0.103 4.217 4.320 -0.000 0.000 0.761 54 K C -2.406 174.157 176.600 -0.061 0.000 2.274 54 K CA 0.371 56.642 56.287 -0.027 0.000 1.700 54 K CB -1.083 31.408 32.500 -0.015 0.000 1.937 54 K HN 0.386 nan 8.250 nan 0.000 0.307 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 1.055 64.086 63.100 -0.114 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 0.037 4.387 4.350 -0.000 0.000 0.297 56 E C -0.066 176.264 176.600 -0.450 0.000 1.173 56 E CA 0.205 56.389 56.400 -0.359 0.000 1.219 56 E CB -0.594 28.945 29.700 -0.268 0.000 1.103 56 E HN 0.248 nan 8.360 nan 0.000 0.476 57 I N 2.862 123.217 120.570 -0.359 0.000 2.269 57 I HA 0.060 4.230 4.170 -0.000 0.000 0.293 57 I C 0.019 175.984 176.117 -0.254 0.000 1.106 57 I CA -0.670 60.494 61.300 -0.227 0.000 1.248 57 I CB -0.667 37.262 38.000 -0.118 0.000 1.444 57 I HN 0.146 nan 8.210 nan 0.000 0.497 58 Y N 5.624 125.919 120.300 -0.009 0.000 2.539 58 Y HA 0.321 4.871 4.550 0.000 0.000 0.352 58 Y C 0.706 176.603 175.900 -0.006 0.000 1.004 58 Y CA -0.156 57.939 58.100 -0.007 0.000 1.278 58 Y CB 0.540 38.997 38.460 -0.006 0.000 1.136 58 Y HN 0.282 nan 8.280 nan 0.000 0.528 59 V N 2.016 121.994 119.914 0.106 0.000 3.344 59 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 59 V C -0.379 175.750 176.094 0.059 0.000 1.286 59 V CA -1.026 61.312 62.300 0.064 0.000 1.028 59 V CB 2.225 34.064 31.823 0.027 0.000 1.223 59 V HN 0.622 nan 8.190 nan 0.000 0.478 60 E N -1.020 119.202 120.200 0.036 0.000 2.392 60 E HA 0.295 4.645 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 -0.462 55.955 56.400 0.029 0.000 0.850 60 E CB 1.444 31.162 29.700 0.029 0.000 1.267 60 E HN 1.137 nan 8.360 nan 0.000 0.438 61 V N -0.773 119.150 119.914 0.015 0.000 5.117 61 V HA -0.351 3.769 4.120 -0.000 0.000 0.285 61 V C 1.349 177.448 176.094 0.009 0.000 0.490 61 V CA 1.263 63.569 62.300 0.011 0.000 0.728 61 V CB -3.439 28.390 31.823 0.010 0.000 0.597 61 V HN 0.957 nan 8.190 nan 0.000 1.265 62 c N -0.341 118.264 118.600 0.008 0.000 2.457 62 c HA 0.473 5.043 4.570 -0.000 0.000 0.262 62 c C 2.574 176.666 174.090 0.004 0.000 2.638 62 c CA 0.359 56.691 56.329 0.006 0.000 1.785 62 c CB -0.192 42.320 42.510 0.003 0.000 1.919 62 c HN 1.161 nan 8.230 nan 0.000 0.507 63 S N -0.399 115.303 115.700 0.003 0.000 2.561 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 63 S C 1.491 176.092 174.600 0.002 0.000 0.977 63 S CA 1.108 59.310 58.200 0.003 0.000 0.926 63 S CB -0.576 62.625 63.200 0.002 0.000 0.769 63 S HN 0.791 nan 8.310 nan 0.000 0.533 64 K N 0.974 121.375 120.400 0.002 0.000 2.366 64 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 64 K C 0.465 177.066 176.600 0.003 0.000 1.044 64 K CA 0.808 57.096 56.287 0.002 0.000 0.973 64 K CB -0.169 32.332 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