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 3d5b_1_4 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 0.000 175.840 176.094 -0.423 0.000 1.182 36 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 36 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 37 P HA 0.183 nan 4.420 nan 0.000 0.252 37 P C 0.309 177.407 177.300 -0.337 0.000 1.183 37 P CA 0.975 63.666 63.100 -0.681 0.000 0.973 37 P CB 0.280 31.707 31.700 -0.454 0.000 0.990 38 A N 5.753 128.416 122.820 -0.261 0.000 2.489 38 A HA 0.041 4.361 4.320 -0.000 0.000 0.289 38 A C 0.784 178.295 177.584 -0.122 0.000 1.216 38 A CA -0.292 51.658 52.037 -0.146 0.000 0.883 38 A CB -0.473 18.478 19.000 -0.082 0.000 1.110 38 A HN 0.366 nan 8.150 nan 0.000 0.523 39 R N 2.778 123.199 120.500 -0.132 0.000 2.612 39 R HA 0.134 4.474 4.340 -0.000 0.000 0.273 39 R C -0.854 175.380 176.300 -0.111 0.000 1.376 39 R CA -0.394 55.639 56.100 -0.111 0.000 1.171 39 R CB -0.096 30.135 30.300 -0.115 0.000 1.151 39 R HN 0.606 nan 8.270 nan 0.000 0.560 40 I N 4.137 124.663 120.570 -0.072 0.000 2.691 40 I HA -0.114 4.056 4.170 -0.000 0.000 0.288 40 I C 0.791 176.884 176.117 -0.039 0.000 1.143 40 I CA 0.485 61.753 61.300 -0.053 0.000 1.364 40 I CB 0.196 38.183 38.000 -0.022 0.000 1.435 40 I HN 0.420 nan 8.210 nan 0.000 0.551 41 I N 6.892 127.431 120.570 -0.053 0.000 2.664 41 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 41 I C 0.629 176.803 176.117 0.095 0.000 1.120 41 I CA -0.350 60.962 61.300 0.021 0.000 1.503 41 I CB -1.116 36.898 38.000 0.023 0.000 1.506 41 I HN 0.573 nan 8.210 nan 0.000 0.621 42 c N 0.619 119.251 118.600 0.054 0.000 2.653 42 c HA 0.548 5.118 4.570 -0.000 0.000 0.421 42 c C 1.419 175.542 174.090 0.055 0.000 1.334 42 c CA -0.686 55.677 56.329 0.056 0.000 1.885 42 c CB 0.099 42.629 42.510 0.033 0.000 2.645 42 c HN 0.762 nan 8.230 nan 0.000 0.601 43 G N 2.683 111.514 108.800 0.052 0.000 3.213 43 G HA2 0.399 4.359 3.960 -0.000 0.000 0.263 43 G HA3 0.399 4.359 3.960 -0.000 0.000 0.263 43 G C 0.648 175.563 174.900 0.024 0.000 0.829 43 G CA 0.261 45.383 45.100 0.037 0.000 1.983 43 G HN 1.849 nan 8.290 nan 0.000 0.616 44 c N -1.457 117.156 118.600 0.023 0.000 4.036 44 c HA 0.575 5.145 4.570 -0.000 0.000 0.325 44 c C 1.177 175.276 174.090 0.015 0.000 2.447 44 c CA -0.198 56.140 56.329 0.016 0.000 1.486 44 c CB -0.236 42.282 42.510 0.014 0.000 2.840 44 c HN 1.625 nan 8.230 nan 0.000 0.484 45 G N 1.612 110.423 108.800 0.018 0.000 2.181 45 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.152 45 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.152 45 G C -0.681 174.227 174.900 0.014 0.000 1.026 45 G CA 0.238 45.348 45.100 0.015 0.000 0.699 45 G HN 0.934 nan 8.290 nan 0.000 0.497 46 N N -0.447 118.262 118.700 0.015 0.000 2.430 46 N HA 0.545 5.285 4.740 -0.000 0.000 0.290 46 N C -0.921 174.594 175.510 0.009 0.000 1.063 46 N CA -0.586 52.471 53.050 0.012 0.000 0.883 46 N CB 2.113 40.606 38.487 0.011 0.000 1.465 46 N HN 0.053 nan 8.380 nan 0.000 0.493 47 V N 4.819 124.735 119.914 0.003 0.000 2.380 47 V HA 0.363 4.483 4.120 -0.000 0.000 0.268 47 V C -0.290 175.798 176.094 -0.010 0.000 1.008 47 V CA -0.573 61.723 62.300 -0.006 0.000 0.823 47 V CB 0.306 32.124 31.823 -0.009 0.000 1.053 47 V HN 0.537 nan 8.190 nan 0.000 0.446 48 I N 2.240 122.804 120.570 -0.009 0.000 2.581 48 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 48 I C 0.683 176.790 176.117 -0.016 0.000 1.047 48 I CA -0.147 61.151 61.300 -0.003 0.000 1.374 48 I CB 0.719 38.723 38.000 0.007 0.000 1.423 48 I HN 0.369 nan 8.210 nan 0.000 0.549 49 E N 3.557 123.753 120.200 -0.006 0.000 2.360 49 E HA 0.215 4.565 4.350 -0.000 0.000 0.253 49 E C -0.286 176.324 176.600 0.017 0.000 1.189 49 E CA -0.118 56.264 56.400 -0.031 0.000 1.252 49 E CB -0.005 29.677 29.700 -0.029 0.000 1.408 49 E HN 0.653 nan 8.360 nan 0.000 0.464 50 T N 0.089 114.658 114.554 0.026 0.000 2.885 50 T HA 0.173 4.523 4.350 -0.000 0.000 0.356 50 T C -0.114 174.661 174.700 0.124 0.000 1.137 50 T CA 0.077 62.256 62.100 0.130 0.000 1.014 50 T CB 0.261 69.176 68.868 0.079 0.000 1.410 50 T HN 0.207 nan 8.240 nan 0.000 0.532 51 Y N -0.111 120.180 120.300 -0.015 0.000 2.327 51 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 51 Y C 0.399 176.290 175.900 -0.015 0.000 0.999 51 Y CA -0.467 57.624 58.100 -0.015 0.000 1.195 51 Y CB 1.928 40.381 38.460 -0.012 0.000 1.132 51 Y HN 0.624 nan 8.280 nan 0.000 0.455 52 S N 0.759 116.481 115.700 0.037 0.000 3.070 52 S HA 0.517 4.987 4.470 -0.000 0.000 0.320 52 S C -0.874 173.721 174.600 -0.010 0.000 1.215 52 S CA -0.501 57.712 58.200 0.023 0.000 0.956 52 S CB 0.814 64.018 63.200 0.007 0.000 1.337 52 S HN 0.513 nan 8.310 nan 0.000 0.639 53 T N 0.732 115.278 114.554 -0.013 0.000 2.875 53 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 53 T C -1.259 173.417 174.700 -0.041 0.000 0.995 53 T CA -0.487 61.600 62.100 -0.021 0.000 1.060 53 T CB 0.594 69.457 68.868 -0.009 0.000 0.967 53 T HN 0.742 nan 8.240 nan 0.000 0.476 54 K N 1.901 122.273 120.400 -0.047 0.000 6.012 54 K HA -0.107 4.213 4.320 -0.000 0.000 0.567 54 K C -2.380 174.162 176.600 -0.096 0.000 1.451 54 K CA 0.306 56.555 56.287 -0.063 0.000 1.465 54 K CB -1.399 31.070 32.500 -0.051 0.000 1.828 54 K HN 0.402 nan 8.250 nan 0.000 0.335 55 P HA -0.202 nan 4.420 nan 0.000 0.220 55 P C -0.137 177.057 177.300 -0.175 0.000 1.144 55 P CA 1.138 64.155 63.100 -0.139 0.000 0.800 55 P CB 0.260 31.881 31.700 -0.132 0.000 0.772 56 E N 0.381 120.461 120.200 -0.199 0.000 1.979 56 E HA 0.109 4.459 4.350 -0.000 0.000 0.285 56 E C -0.072 176.285 176.600 -0.404 0.000 1.188 56 E CA -0.133 56.055 56.400 -0.354 0.000 1.214 56 E CB -0.337 29.173 29.700 -0.315 0.000 1.210 56 E HN 0.230 nan 8.360 nan 0.000 0.477 57 I N 2.576 122.956 120.570 -0.317 0.000 2.282 57 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 57 I C 0.085 176.083 176.117 -0.199 0.000 1.090 57 I CA -0.729 60.452 61.300 -0.198 0.000 1.231 57 I CB -0.575 37.364 38.000 -0.100 0.000 1.434 57 I HN 0.164 nan 8.210 nan 0.000 0.487 58 Y N 5.506 125.801 120.300 -0.007 0.000 2.531 58 Y HA 0.298 4.848 4.550 0.000 0.000 0.347 58 Y C 0.769 176.666 175.900 -0.004 0.000 1.024 58 Y CA -0.143 57.953 58.100 -0.006 0.000 1.306 58 Y CB 0.730 39.187 38.460 -0.005 0.000 1.149 58 Y HN 0.308 nan 8.280 nan 0.000 0.527 59 V N 1.903 121.902 119.914 0.141 0.000 3.528 59 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 59 V C -0.350 175.787 176.094 0.072 0.000 1.332 59 V CA -0.942 61.407 62.300 0.081 0.000 1.004 59 V CB 2.102 33.950 31.823 0.043 0.000 1.222 59 V HN 0.659 nan 8.190 nan 0.000 0.478 60 E N -1.244 118.983 120.200 0.045 0.000 2.411 60 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 60 E C -0.735 175.879 176.600 0.024 0.000 1.132 60 E CA -0.438 55.982 56.400 0.035 0.000 0.876 60 E CB 1.361 31.078 29.700 0.030 0.000 1.335 60 E HN 1.160 nan 8.360 nan 0.000 0.436 61 V N -0.425 119.500 119.914 0.019 0.000 5.830 61 V HA -0.329 3.791 4.120 -0.000 0.000 0.274 61 V C 1.231 177.333 176.094 0.014 0.000 0.632 61 V CA 1.372 63.681 62.300 0.014 0.000 0.594 61 V CB -3.225 28.605 31.823 0.012 0.000 0.249 61 V HN 0.911 nan 8.190 nan 0.000 0.697 62 c N 0.063 118.672 118.600 0.015 0.000 1.506 62 c HA 0.667 5.237 4.570 -0.000 0.000 0.237 62 c C 2.374 176.471 174.090 0.011 0.000 3.028 62 c CA 0.317 56.654 56.329 0.013 0.000 1.867 62 c CB 0.325 42.844 42.510 0.014 0.000 2.380 62 c HN 1.007 nan 8.230 nan 0.000 0.273 63 S N -0.510 115.196 115.700 0.010 0.000 2.575 63 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 63 S C 1.331 175.936 174.600 0.009 0.000 0.966 63 S CA 0.591 58.796 58.200 0.009 0.000 0.911 63 S CB -0.491 62.715 63.200 0.009 0.000 0.780 63 S HN 0.729 nan 8.310 nan 0.000 0.514 64 K N 1.002 121.408 120.400 0.009 0.000 2.400 64 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 64 K C 0.409 177.014 176.600 0.008 0.000 1.033 64 K CA 0.576 56.868 56.287 0.009 0.000 1.021 64 K CB -0.021 32.485 32.500 0.010 0.000 0.808 64 K HN 0.731 nan 8.250 nan 0.000 0.505 65 c N 0.000 118.605 118.600 0.009 0.000 2.653 65 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 65 c CA 0.000 56.334 56.329 0.008 0.000 1.963 65 c CB 0.000 42.515 42.510 0.009 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568