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 3d5d_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 0.000 175.842 176.094 -0.420 0.000 1.182 36 V CA 0.000 62.194 62.300 -0.177 0.000 1.235 36 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 37 P HA 0.186 nan 4.420 nan 0.000 0.252 37 P C 0.304 177.402 177.300 -0.337 0.000 1.183 37 P CA 0.970 63.663 63.100 -0.678 0.000 0.973 37 P CB 0.286 31.715 31.700 -0.452 0.000 0.990 38 A N 5.756 128.419 122.820 -0.261 0.000 2.489 38 A HA 0.043 4.363 4.320 0.000 0.000 0.289 38 A C 0.783 178.293 177.584 -0.122 0.000 1.216 38 A CA -0.296 51.654 52.037 -0.146 0.000 0.883 38 A CB -0.470 18.481 19.000 -0.082 0.000 1.110 38 A HN 0.366 nan 8.150 nan 0.000 0.523 39 R N 2.780 123.201 120.500 -0.132 0.000 2.612 39 R HA 0.135 4.475 4.340 0.000 0.000 0.273 39 R C -0.857 175.377 176.300 -0.111 0.000 1.376 39 R CA -0.395 55.639 56.100 -0.111 0.000 1.171 39 R CB -0.093 30.138 30.300 -0.115 0.000 1.151 39 R HN 0.606 nan 8.270 nan 0.000 0.560 40 I N 4.137 124.664 120.570 -0.072 0.000 2.691 40 I HA -0.113 4.057 4.170 0.000 0.000 0.288 40 I C 0.788 176.882 176.117 -0.039 0.000 1.143 40 I CA 0.483 61.751 61.300 -0.054 0.000 1.364 40 I CB 0.200 38.187 38.000 -0.022 0.000 1.435 40 I HN 0.420 nan 8.210 nan 0.000 0.551 41 I N 6.900 127.438 120.570 -0.053 0.000 2.664 41 I HA 0.054 4.224 4.170 0.000 0.000 0.291 41 I C 0.626 176.799 176.117 0.094 0.000 1.120 41 I CA -0.351 60.961 61.300 0.020 0.000 1.503 41 I CB -1.114 36.900 38.000 0.023 0.000 1.506 41 I HN 0.572 nan 8.210 nan 0.000 0.621 42 c N 0.626 119.258 118.600 0.053 0.000 2.653 42 c HA 0.551 5.121 4.570 0.000 0.000 0.421 42 c C 1.420 175.542 174.090 0.054 0.000 1.334 42 c CA -0.684 55.678 56.329 0.056 0.000 1.885 42 c CB 0.110 42.640 42.510 0.033 0.000 2.645 42 c HN 0.763 nan 8.230 nan 0.000 0.601 43 G N 2.674 111.505 108.800 0.051 0.000 3.102 43 G HA2 0.398 4.358 3.960 0.000 0.000 0.264 43 G HA3 0.398 4.358 3.960 0.000 0.000 0.264 43 G C 0.650 175.564 174.900 0.024 0.000 0.788 43 G CA 0.262 45.385 45.100 0.037 0.000 2.029 43 G HN 1.852 nan 8.290 nan 0.000 0.608 44 c N -1.467 117.147 118.600 0.023 0.000 4.036 44 c HA 0.575 5.145 4.570 0.000 0.000 0.325 44 c C 1.176 175.275 174.090 0.015 0.000 2.447 44 c CA -0.198 56.141 56.329 0.016 0.000 1.486 44 c CB -0.238 42.281 42.510 0.014 0.000 2.840 44 c HN 1.626 nan 8.230 nan 0.000 0.484 45 G N 1.611 110.422 108.800 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 0.239 45.349 45.100 0.015 0.000 0.699 45 G HN 0.935 nan 8.290 nan 0.000 0.497 46 N N -0.451 118.258 118.700 0.015 0.000 2.430 46 N HA 0.545 5.285 4.740 0.000 0.000 0.290 46 N C -0.924 174.591 175.510 0.009 0.000 1.063 46 N CA -0.586 52.471 53.050 0.011 0.000 0.883 46 N CB 2.116 40.610 38.487 0.011 0.000 1.465 46 N HN 0.054 nan 8.380 nan 0.000 0.493 47 V N 4.810 124.726 119.914 0.003 0.000 2.380 47 V HA 0.364 4.484 4.120 0.000 0.000 0.268 47 V C -0.294 175.794 176.094 -0.010 0.000 1.008 47 V CA -0.574 61.723 62.300 -0.006 0.000 0.823 47 V CB 0.310 32.128 31.823 -0.009 0.000 1.053 47 V HN 0.536 nan 8.190 nan 0.000 0.446 48 I N 2.241 122.805 120.570 -0.009 0.000 2.532 48 I HA 0.379 4.549 4.170 0.000 0.000 0.292 48 I C 0.681 176.788 176.117 -0.016 0.000 1.014 48 I CA -0.155 61.143 61.300 -0.004 0.000 1.340 48 I CB 0.727 38.732 38.000 0.007 0.000 1.422 48 I HN 0.369 nan 8.210 nan 0.000 0.528 49 E N 3.545 123.742 120.200 -0.007 0.000 2.360 49 E HA 0.215 4.565 4.350 0.000 0.000 0.253 49 E C -0.284 176.326 176.600 0.016 0.000 1.189 49 E CA -0.117 56.264 56.400 -0.032 0.000 1.252 49 E CB -0.007 29.675 29.700 -0.030 0.000 1.408 49 E HN 0.654 nan 8.360 nan 0.000 0.464 50 T N 0.085 114.654 114.554 0.025 0.000 2.885 50 T HA 0.173 4.523 4.350 0.000 0.000 0.356 50 T C -0.114 174.659 174.700 0.123 0.000 1.137 50 T CA 0.077 62.255 62.100 0.130 0.000 1.014 50 T CB 0.259 69.174 68.868 0.078 0.000 1.410 50 T HN 0.206 nan 8.240 nan 0.000 0.532 51 Y N -0.114 120.177 120.300 -0.015 0.000 2.327 51 Y HA 0.558 5.108 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 1.932 40.385 38.460 -0.012 0.000 1.132 51 Y HN 0.623 nan 8.280 nan 0.000 0.455 52 S N 0.758 116.480 115.700 0.037 0.000 3.070 52 S HA 0.519 4.989 4.470 0.000 0.000 0.320 52 S C -0.876 173.719 174.600 -0.009 0.000 1.215 52 S CA -0.500 57.714 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 0.514 nan 8.310 nan 0.000 0.639 53 T N 0.727 115.274 114.554 -0.013 0.000 2.875 53 T HA 0.677 5.027 4.350 0.000 0.000 0.284 53 T C -1.265 173.411 174.700 -0.040 0.000 0.995 53 T CA -0.491 61.597 62.100 -0.021 0.000 1.060 53 T CB 0.604 69.466 68.868 -0.009 0.000 0.967 53 T HN 0.743 nan 8.240 nan 0.000 0.476 54 K N 1.885 122.256 120.400 -0.047 0.000 6.012 54 K HA -0.107 4.213 4.320 0.000 0.000 0.567 54 K C -2.383 174.159 176.600 -0.096 0.000 1.451 54 K CA 0.305 56.554 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 -0.201 nan 4.420 nan 0.000 0.220 55 P C -0.139 177.056 177.300 -0.175 0.000 1.144 55 P CA 1.136 64.153 63.100 -0.139 0.000 0.800 55 P CB 0.261 31.882 31.700 -0.132 0.000 0.772 56 E N 0.382 120.462 120.200 -0.199 0.000 1.979 56 E HA 0.109 4.459 4.350 0.000 0.000 0.285 56 E C -0.074 176.283 176.600 -0.405 0.000 1.188 56 E CA -0.136 56.052 56.400 -0.354 0.000 1.214 56 E CB -0.333 29.178 29.700 -0.315 0.000 1.210 56 E HN 0.230 nan 8.360 nan 0.000 0.477 57 I N 2.574 122.953 120.570 -0.317 0.000 2.282 57 I HA 0.107 4.277 4.170 0.000 0.000 0.290 57 I C 0.084 176.081 176.117 -0.200 0.000 1.090 57 I CA -0.727 60.453 61.300 -0.199 0.000 1.231 57 I CB -0.581 37.358 38.000 -0.101 0.000 1.434 57 I HN 0.164 nan 8.210 nan 0.000 0.487 58 Y N 5.501 125.796 120.300 -0.007 0.000 2.531 58 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 58 Y C 0.769 176.667 175.900 -0.004 0.000 1.024 58 Y CA -0.141 57.955 58.100 -0.006 0.000 1.306 58 Y CB 0.723 39.179 38.460 -0.005 0.000 1.149 58 Y HN 0.307 nan 8.280 nan 0.000 0.527 59 V N 1.906 121.904 119.914 0.140 0.000 3.528 59 V HA 0.622 4.742 4.120 0.000 0.000 0.301 59 V C -0.347 175.790 176.094 0.072 0.000 1.332 59 V CA -0.945 61.404 62.300 0.081 0.000 1.004 59 V CB 2.104 33.952 31.823 0.043 0.000 1.222 59 V HN 0.659 nan 8.190 nan 0.000 0.478 60 E N -1.242 118.985 120.200 0.045 0.000 2.411 60 E HA 0.216 4.566 4.350 0.000 0.000 0.279 60 E C -0.740 175.874 176.600 0.024 0.000 1.132 60 E CA -0.442 55.979 56.400 0.034 0.000 0.876 60 E CB 1.370 31.088 29.700 0.030 0.000 1.335 60 E HN 1.159 nan 8.360 nan 0.000 0.436 61 V N -0.407 119.519 119.914 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 1.374 63.683 62.300 0.014 0.000 0.594 61 V CB -3.223 28.607 31.823 0.012 0.000 0.249 61 V HN 0.910 nan 8.190 nan 0.000 0.697 62 c N 0.093 118.702 118.600 0.015 0.000 1.506 62 c HA 0.668 5.238 4.570 0.000 0.000 0.237 62 c C 2.375 176.471 174.090 0.011 0.000 3.028 62 c CA 0.316 56.653 56.329 0.013 0.000 1.867 62 c CB 0.330 42.849 42.510 0.014 0.000 2.380 62 c HN 1.007 nan 8.230 nan 0.000 0.273 63 S N -0.506 115.201 115.700 0.010 0.000 2.575 63 S HA 0.044 4.514 4.470 0.000 0.000 0.215 63 S C 1.334 175.940 174.600 0.009 0.000 0.966 63 S CA 0.596 58.801 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 1.002 121.407 120.400 0.009 0.000 2.400 64 K HA 0.209 4.529 4.320 0.000 0.000 0.194 64 K C 0.406 177.011 176.600 0.008 0.000 1.033 64 K CA 0.575 56.868 56.287 0.009 0.000 1.021 64 K CB -0.022 32.484 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