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 1bdv_1_C DATA FIRST_RESID 7 DATA SEQUENCE MPQVNLRWPR EVLDLVRKVA EENGRSVNSE IYQRVMESFK KEG 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.296 176.300 -0.006 0.000 1.140 7 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 7 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 8 P HA 0.303 nan 4.420 nan 0.000 0.271 8 P C -1.576 175.724 177.300 0.000 0.000 1.218 8 P CA -0.337 62.764 63.100 0.002 0.000 0.780 8 P CB 0.400 32.105 31.700 0.008 0.000 0.901 9 Q N -0.096 119.700 119.800 -0.005 0.000 2.257 9 Q HA 0.666 5.005 4.340 -0.000 0.000 0.262 9 Q C -1.272 174.720 176.000 -0.013 0.000 0.997 9 Q CA -1.133 54.662 55.803 -0.012 0.000 0.873 9 Q CB 1.528 30.253 28.738 -0.021 0.000 1.312 9 Q HN 0.153 nan 8.270 nan 0.000 0.450 10 V N 2.117 122.018 119.914 -0.023 0.000 2.409 10 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 10 V C -0.432 175.625 176.094 -0.061 0.000 1.020 10 V CA -0.817 61.466 62.300 -0.028 0.000 0.848 10 V CB 1.401 33.213 31.823 -0.017 0.000 0.990 10 V HN 0.942 nan 8.190 nan 0.000 0.430 11 N N 4.701 123.367 118.700 -0.056 0.000 2.415 11 N HA 0.239 4.979 4.740 -0.000 0.000 0.250 11 N C -0.794 174.643 175.510 -0.121 0.000 1.127 11 N CA -0.675 52.327 53.050 -0.080 0.000 0.945 11 N CB 0.539 38.996 38.487 -0.050 0.000 1.196 11 N HN 0.427 nan 8.380 nan 0.000 0.499 12 L N 3.410 124.502 121.223 -0.219 0.000 2.375 12 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 12 L C 0.251 176.915 176.870 -0.343 0.000 1.107 12 L CA 0.062 54.670 54.840 -0.388 0.000 0.806 12 L CB 1.055 42.671 42.059 -0.739 0.000 1.146 12 L HN 0.494 nan 8.230 nan 0.000 0.447 13 R N 3.292 123.615 120.500 -0.296 0.000 2.713 13 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 13 R C -1.706 174.693 176.300 0.164 0.000 1.472 13 R CA -0.581 55.471 56.100 -0.081 0.000 1.060 13 R CB 1.108 31.410 30.300 0.002 0.000 1.237 13 R HN 0.421 nan 8.270 nan 0.000 0.484 14 W N 1.957 123.257 121.300 0.001 0.000 2.820 14 W HA 0.449 5.109 4.660 0.000 0.000 0.350 14 W C -2.133 174.386 176.519 -0.001 0.000 1.116 14 W CA -2.765 54.580 57.345 -0.001 0.000 1.146 14 W CB -0.207 29.251 29.460 -0.003 0.000 1.433 14 W HN 0.223 nan 8.180 nan 0.000 0.561 15 P HA 0.197 nan 4.420 nan 0.000 0.271 15 P C 1.032 178.398 177.300 0.110 0.000 1.233 15 P CA 0.073 63.244 63.100 0.118 0.000 0.764 15 P CB 0.735 32.472 31.700 0.062 0.000 0.825 16 R N 1.918 122.467 120.500 0.081 0.000 2.227 16 R HA -0.300 4.040 4.340 -0.000 0.000 0.259 16 R C 1.659 177.995 176.300 0.060 0.000 1.139 16 R CA 2.191 58.330 56.100 0.065 0.000 0.969 16 R CB -0.272 30.053 30.300 0.042 0.000 0.903 16 R HN 0.520 nan 8.270 nan 0.000 0.452 17 E N -0.630 119.598 120.200 0.046 0.000 2.065 17 E HA -0.202 4.148 4.350 -0.000 0.000 0.201 17 E C 1.939 178.565 176.600 0.043 0.000 1.016 17 E CA 1.849 58.269 56.400 0.033 0.000 0.818 17 E CB -0.189 29.521 29.700 0.017 0.000 0.749 17 E HN 0.172 nan 8.360 nan 0.000 0.453 18 V N 0.644 120.591 119.914 0.055 0.000 2.379 18 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 18 V C 2.278 178.452 176.094 0.133 0.000 1.044 18 V CA 1.269 63.610 62.300 0.067 0.000 1.036 18 V CB -0.544 31.296 31.823 0.028 0.000 0.664 18 V HN 0.227 nan 8.190 nan 0.000 0.453 19 L N -0.103 121.219 121.223 0.165 0.000 1.955 19 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 19 L C 2.574 179.499 176.870 0.092 0.000 1.072 19 L CA 2.093 57.025 54.840 0.154 0.000 0.755 19 L CB -0.913 41.215 42.059 0.115 0.000 0.888 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 D N 0.051 120.490 120.400 0.065 0.000 2.149 20 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 20 D C 2.211 178.536 176.300 0.042 0.000 1.001 20 D CA 1.365 55.391 54.000 0.043 0.000 0.849 20 D CB -0.164 40.656 40.800 0.033 0.000 0.939 20 D HN 0.287 nan 8.370 nan 0.000 0.449 21 L N 0.814 122.065 121.223 0.047 0.000 1.970 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 21 L C 2.519 179.417 176.870 0.047 0.000 1.071 21 L CA 1.223 56.086 54.840 0.039 0.000 0.751 21 L CB -0.254 41.825 42.059 0.034 0.000 0.889 21 L HN -0.082 nan 8.230 nan 0.000 0.432 22 V N -0.114 119.843 119.914 0.072 0.000 2.255 22 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 22 V C 2.651 178.778 176.094 0.055 0.000 1.051 22 V CA 2.334 64.682 62.300 0.079 0.000 1.018 22 V CB -0.912 30.991 31.823 0.132 0.000 0.641 22 V HN 0.523 nan 8.190 nan 0.000 0.445 23 R N 0.290 120.818 120.500 0.048 0.000 2.103 23 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 23 R C 2.451 178.766 176.300 0.024 0.000 1.142 23 R CA 2.280 58.398 56.100 0.030 0.000 0.960 23 R CB -0.282 30.032 30.300 0.024 0.000 0.858 23 R HN 0.565 nan 8.270 nan 0.000 0.439 24 K N -0.088 120.328 120.400 0.026 0.000 2.025 24 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 24 K C 1.867 178.479 176.600 0.020 0.000 1.049 24 K CA 1.492 57.790 56.287 0.020 0.000 0.933 24 K CB 0.041 32.552 32.500 0.018 0.000 0.714 24 K HN 0.084 nan 8.250 nan 0.000 0.438 25 V N 1.666 121.595 119.914 0.024 0.000 2.392 25 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 25 V C 2.475 178.583 176.094 0.023 0.000 1.059 25 V CA 1.923 64.237 62.300 0.023 0.000 1.051 25 V CB -0.729 31.110 31.823 0.026 0.000 0.658 25 V HN 0.495 nan 8.190 nan 0.000 0.455 26 A N -0.508 122.327 122.820 0.026 0.000 1.908 26 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 26 A C 2.224 179.818 177.584 0.017 0.000 1.181 26 A CA 1.791 53.842 52.037 0.024 0.000 0.627 26 A CB -0.391 18.623 19.000 0.023 0.000 0.818 26 A HN 0.593 nan 8.150 nan 0.000 0.445 27 E N -0.028 120.181 120.200 0.015 0.000 2.031 27 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 27 E C 1.959 178.565 176.600 0.010 0.000 0.994 27 E CA 1.540 57.947 56.400 0.011 0.000 0.800 27 E CB -0.384 29.322 29.700 0.010 0.000 0.752 27 E HN 0.976 nan 8.360 nan 0.000 0.447 28 E N 0.489 120.696 120.200 0.011 0.000 2.472 28 E HA -0.108 4.242 4.350 -0.000 0.000 0.200 28 E C 0.939 177.546 176.600 0.011 0.000 1.046 28 E CA 0.804 57.210 56.400 0.010 0.000 0.871 28 E CB -0.297 29.409 29.700 0.010 0.000 0.806 28 E HN 0.244 nan 8.360 nan 0.000 0.533 29 N N -0.142 118.565 118.700 0.013 0.000 2.205 29 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 29 N C 0.585 176.103 175.510 0.013 0.000 1.128 29 N CA 0.117 53.176 53.050 0.014 0.000 0.867 29 N CB 1.087 39.586 38.487 0.019 0.000 0.996 29 N HN 0.298 nan 8.380 nan 0.000 0.503 30 G N 1.477 110.284 108.800 0.011 0.000 2.153 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 30 G C 0.097 175.002 174.900 0.008 0.000 0.994 30 G CA 0.218 45.323 45.100 0.008 0.000 0.698 30 G HN 0.254 nan 8.290 nan 0.000 0.521 31 R N -0.145 120.362 120.500 0.012 0.000 2.856 31 R HA 0.671 5.011 4.340 -0.000 0.000 0.258 31 R C 0.579 176.884 176.300 0.009 0.000 1.066 31 R CA -0.014 56.094 56.100 0.012 0.000 1.045 31 R CB 1.213 31.527 30.300 0.023 0.000 1.178 31 R HN 0.415 nan 8.270 nan 0.000 0.499 32 S N -0.494 115.209 115.700 0.005 0.000 2.586 32 S HA 0.111 4.581 4.470 -0.000 0.000 0.274 32 S C 1.367 175.972 174.600 0.009 0.000 1.281 32 S CA -0.933 57.267 58.200 0.000 0.000 1.035 32 S CB 1.537 64.730 63.200 -0.012 0.000 0.962 32 S HN 0.345 nan 8.310 nan 0.000 0.512 33 V N 2.481 122.399 119.914 0.006 0.000 2.278 33 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 33 V C 2.708 178.812 176.094 0.017 0.000 1.062 33 V CA 2.620 64.928 62.300 0.013 0.000 1.038 33 V CB -1.608 30.214 31.823 -0.002 0.000 0.646 33 V HN 1.023 nan 8.190 nan 0.000 0.447 34 N N 0.233 118.932 118.700 -0.001 0.000 2.021 34 N HA -0.222 4.518 4.740 -0.000 0.000 0.198 34 N C 1.880 177.418 175.510 0.046 0.000 1.041 34 N CA 2.261 55.312 53.050 0.002 0.000 0.862 34 N CB -0.314 38.158 38.487 -0.024 0.000 1.048 34 N HN 0.386 nan 8.380 nan 0.000 0.427 35 S N -0.534 115.182 115.700 0.026 0.000 2.419 35 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 35 S C 1.645 176.318 174.600 0.122 0.000 1.016 35 S CA 0.921 59.154 58.200 0.055 0.000 0.974 35 S CB -0.375 62.828 63.200 0.004 0.000 0.786 35 S HN 0.406 nan 8.310 nan 0.000 0.492 36 E N 1.691 121.941 120.200 0.083 0.000 2.028 36 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 36 E C 1.801 178.459 176.600 0.097 0.000 0.988 36 E CA 1.099 57.547 56.400 0.080 0.000 0.799 36 E CB -0.357 29.379 29.700 0.058 0.000 0.755 36 E HN 0.490 nan 8.360 nan 0.000 0.447 37 I N 0.001 120.634 120.570 0.105 0.000 2.286 37 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 37 I C 2.096 178.279 176.117 0.109 0.000 1.115 37 I CA 1.243 62.611 61.300 0.114 0.000 1.392 37 I CB -0.367 37.701 38.000 0.114 0.000 1.065 37 I HN 0.224 nan 8.210 nan 0.000 0.418 38 Y N 1.883 122.190 120.300 0.013 0.000 2.128 38 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 38 Y C 2.755 178.658 175.900 0.003 0.000 1.154 38 Y CA 1.696 59.803 58.100 0.011 0.000 1.149 38 Y CB -0.185 38.285 38.460 0.016 0.000 0.976 38 Y HN 0.140 nan 8.280 nan 0.000 0.505 39 Q N 0.463 120.352 119.800 0.148 0.000 2.002 39 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 39 Q C 2.383 178.349 176.000 -0.057 0.000 0.988 39 Q CA 2.052 57.884 55.803 0.048 0.000 0.843 39 Q CB -0.639 28.150 28.738 0.085 0.000 0.908 39 Q HN 0.446 nan 8.270 nan 0.000 0.420 40 R N -0.165 120.314 120.500 -0.034 0.000 2.115 40 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 40 R C 2.447 178.652 176.300 -0.159 0.000 1.133 40 R CA 1.744 57.803 56.100 -0.067 0.000 0.935 40 R CB -0.884 29.399 30.300 -0.028 0.000 0.853 40 R HN 0.107 nan 8.270 nan 0.000 0.433 41 V N 0.582 120.366 119.914 -0.216 0.000 2.332 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 41 V C 2.304 178.061 176.094 -0.561 0.000 1.055 41 V CA 1.728 63.773 62.300 -0.426 0.000 1.038 41 V CB -0.457 31.132 31.823 -0.390 0.000 0.651 41 V HN 0.321 nan 8.190 nan 0.000 0.450 42 M N -0.688 118.675 119.600 -0.395 0.000 2.159 42 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 42 M C 2.243 178.482 176.300 -0.102 0.000 1.063 42 M CA 1.476 56.636 55.300 -0.233 0.000 1.110 42 M CB -1.211 31.195 32.600 -0.323 0.000 1.374 42 M HN 0.368 nan 8.290 nan 0.000 0.411 43 E N 0.561 120.690 120.200 -0.118 0.000 2.051 43 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 43 E C 2.134 178.703 176.600 -0.051 0.000 0.991 43 E CA 1.780 58.145 56.400 -0.057 0.000 0.799 43 E CB -0.577 29.093 29.700 -0.050 0.000 0.748 43 E HN 0.608 nan 8.360 nan 0.000 0.449 44 S N 0.623 116.249 115.700 -0.124 0.000 2.382 44 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 44 S C 2.006 176.616 174.600 0.016 0.000 1.027 44 S CA 0.847 58.984 58.200 -0.104 0.000 0.991 44 S CB -0.534 62.544 63.200 -0.203 0.000 0.823 44 S HN 0.042 nan 8.310 nan 0.000 0.469 45 F N 2.515 122.437 119.950 -0.047 0.000 2.134 45 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 45 F C 2.374 178.154 175.800 -0.034 0.000 1.097 45 F CA 0.642 58.616 58.000 -0.042 0.000 1.264 45 F CB -0.573 38.392 39.000 -0.058 0.000 1.001 45 F HN 0.145 nan 8.300 nan 0.000 0.479 46 K N 0.523 121.019 120.400 0.161 0.000 2.365 46 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 46 K C 1.303 177.936 176.600 0.054 0.000 1.045 46 K CA 0.613 56.949 56.287 0.081 0.000 0.962 46 K CB -0.436 32.096 32.500 0.052 0.000 0.759 46 K HN 0.283 nan 8.250 nan 0.000 0.469 47 K N 0.889 121.321 120.400 0.052 0.000 2.589 47 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 47 K C 0.518 177.141 176.600 0.037 0.000 1.029 47 K CA 0.353 56.660 56.287 0.032 0.000 1.177 47 K CB 0.247 32.758 32.500 0.018 0.000 0.902 47 K HN 0.231 nan 8.250 nan 0.000 0.501 48 E N -1.212 119.018 120.200 0.049 0.000 3.027 48 E HA 0.152 4.502 4.350 -0.000 0.000 0.221 48 E C 0.370 176.985 176.600 0.025 0.000 1.070 48 E CA -0.018 56.407 56.400 0.041 0.000 1.705 48 E CB 1.204 30.941 29.700 0.063 0.000 1.998 48 E HN 0.217 nan 8.360 nan 0.000 0.976 49 G N 0.000 108.817 108.800 0.028 0.000 5.446 49 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 49 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 49 G CA 0.000 45.102 45.100 0.003 0.000 0.502 49 G HN 0.000 nan 8.290 nan 0.000 0.925