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 1myl_1_F DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPR EVLDLVRKVA EENGMSVNSY IYQLVMESFK 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 0.000 176.308 176.300 0.014 0.000 1.140 7 M CA 0.000 55.301 55.300 0.002 0.000 0.988 7 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 8 P HA 0.346 nan 4.420 nan 0.000 0.270 8 P C -1.071 176.262 177.300 0.055 0.000 1.223 8 P CA -0.052 63.072 63.100 0.041 0.000 0.785 8 P CB 0.778 32.509 31.700 0.050 0.000 0.923 9 Q N 0.371 120.211 119.800 0.066 0.000 2.394 9 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 9 Q C -1.721 174.368 176.000 0.147 0.000 1.089 9 Q CA -0.932 54.920 55.803 0.081 0.000 0.812 9 Q CB 2.077 30.834 28.738 0.031 0.000 1.353 9 Q HN 0.419 nan 8.270 nan 0.000 0.438 10 F N 1.252 121.184 119.950 -0.030 0.000 2.576 10 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 10 F C -1.439 174.319 175.800 -0.070 0.000 1.078 10 F CA -0.811 57.166 58.000 -0.038 0.000 0.921 10 F CB 2.381 41.364 39.000 -0.028 0.000 1.232 10 F HN 0.710 nan 8.300 nan 0.000 0.459 11 N N 4.437 122.774 118.700 -0.606 0.000 2.424 11 N HA 0.494 5.234 4.740 -0.000 0.000 0.271 11 N C -1.461 173.808 175.510 -0.403 0.000 0.985 11 N CA -0.468 52.342 53.050 -0.400 0.000 0.921 11 N CB 1.590 39.860 38.487 -0.362 0.000 1.149 11 N HN 0.427 nan 8.380 nan 0.000 0.492 12 L N 2.108 123.178 121.223 -0.256 0.000 2.276 12 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 12 L C 0.303 176.949 176.870 -0.374 0.000 1.061 12 L CA -0.519 54.084 54.840 -0.396 0.000 0.807 12 L CB 0.902 42.424 42.059 -0.894 0.000 1.177 12 L HN 0.332 nan 8.230 nan 0.000 0.429 13 R N 2.998 123.393 120.500 -0.175 0.000 2.312 13 R HA 0.380 4.720 4.340 -0.000 0.000 0.310 13 R C -1.632 174.841 176.300 0.288 0.000 1.064 13 R CA -0.237 55.866 56.100 0.006 0.000 0.983 13 R CB 0.468 30.782 30.300 0.023 0.000 1.139 13 R HN 0.335 nan 8.270 nan 0.000 0.536 14 W N 4.016 125.335 121.300 0.032 0.000 2.882 14 W HA 0.476 5.136 4.660 0.000 0.000 0.345 14 W C -2.000 174.534 176.519 0.024 0.000 1.125 14 W CA -2.636 54.729 57.345 0.033 0.000 1.167 14 W CB 0.696 30.182 29.460 0.042 0.000 1.431 14 W HN 0.398 nan 8.180 nan 0.000 0.543 15 P HA 0.099 nan 4.420 nan 0.000 0.268 15 P C 0.898 178.273 177.300 0.125 0.000 1.205 15 P CA 0.001 63.172 63.100 0.118 0.000 0.771 15 P CB 1.255 32.986 31.700 0.051 0.000 0.858 16 R N 1.961 122.516 120.500 0.091 0.000 2.103 16 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 16 R C 1.650 177.992 176.300 0.071 0.000 1.142 16 R CA 2.142 58.291 56.100 0.081 0.000 0.960 16 R CB -0.160 30.173 30.300 0.054 0.000 0.858 16 R HN 0.492 nan 8.270 nan 0.000 0.439 17 E N -0.309 119.920 120.200 0.048 0.000 2.171 17 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 17 E C 1.915 178.538 176.600 0.039 0.000 0.997 17 E CA 1.423 57.842 56.400 0.032 0.000 0.810 17 E CB -0.258 29.450 29.700 0.014 0.000 0.738 17 E HN 0.179 nan 8.360 nan 0.000 0.467 18 V N 0.635 120.580 119.914 0.051 0.000 2.346 18 V HA -0.156 3.963 4.120 -0.000 0.000 0.244 18 V C 2.255 178.441 176.094 0.154 0.000 1.037 18 V CA 1.217 63.550 62.300 0.054 0.000 1.029 18 V CB -0.511 31.294 31.823 -0.030 0.000 0.663 18 V HN 0.197 nan 8.190 nan 0.000 0.454 19 L N 0.039 121.394 121.223 0.220 0.000 2.012 19 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 19 L C 2.464 179.419 176.870 0.141 0.000 1.073 19 L CA 1.808 56.792 54.840 0.239 0.000 0.748 19 L CB -0.736 41.440 42.059 0.194 0.000 0.891 19 L HN 0.350 nan 8.230 nan 0.000 0.431 20 D N -0.312 120.145 120.400 0.094 0.000 2.149 20 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 20 D C 2.000 178.326 176.300 0.044 0.000 0.990 20 D CA 1.133 55.167 54.000 0.057 0.000 0.839 20 D CB -0.154 40.670 40.800 0.040 0.000 0.948 20 D HN 0.131 nan 8.370 nan 0.000 0.460 21 L N 0.572 121.825 121.223 0.049 0.000 2.005 21 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 21 L C 2.346 179.230 176.870 0.024 0.000 1.072 21 L CA 1.288 56.145 54.840 0.027 0.000 0.744 21 L CB -0.742 41.331 42.059 0.023 0.000 0.895 21 L HN -0.126 nan 8.230 nan 0.000 0.433 22 V N 0.174 120.141 119.914 0.088 0.000 2.324 22 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 22 V C 2.766 178.869 176.094 0.015 0.000 1.060 22 V CA 2.256 64.626 62.300 0.117 0.000 1.042 22 V CB -0.675 31.335 31.823 0.311 0.000 0.650 22 V HN 0.482 nan 8.190 nan 0.000 0.450 23 R N -0.312 120.212 120.500 0.041 0.000 2.120 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 23 R C 2.354 178.628 176.300 -0.043 0.000 1.123 23 R CA 1.610 57.715 56.100 0.008 0.000 0.975 23 R CB -0.288 30.028 30.300 0.026 0.000 0.866 23 R HN 0.367 nan 8.270 nan 0.000 0.446 24 K N 0.411 120.782 120.400 -0.048 0.000 2.031 24 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 24 K C 1.803 178.331 176.600 -0.120 0.000 1.049 24 K CA 0.972 57.222 56.287 -0.062 0.000 0.939 24 K CB -0.042 32.434 32.500 -0.041 0.000 0.717 24 K HN -0.082 nan 8.250 nan 0.000 0.438 25 V N 1.004 120.808 119.914 -0.182 0.000 2.515 25 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 25 V C 2.208 178.002 176.094 -0.501 0.000 1.058 25 V CA 1.778 63.895 62.300 -0.305 0.000 1.064 25 V CB -0.630 30.997 31.823 -0.327 0.000 0.675 25 V HN 0.456 nan 8.190 nan 0.000 0.461 26 A N 0.137 122.645 122.820 -0.519 0.000 1.841 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 26 A C 2.099 179.585 177.584 -0.163 0.000 1.195 26 A CA 1.697 53.484 52.037 -0.417 0.000 0.611 26 A CB -0.567 18.345 19.000 -0.147 0.000 0.835 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N 0.316 120.455 120.200 -0.102 0.000 2.267 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 27 E C 1.788 178.358 176.600 -0.051 0.000 0.998 27 E CA 1.148 57.517 56.400 -0.051 0.000 0.830 27 E CB -0.228 29.452 29.700 -0.034 0.000 0.751 27 E HN 0.745 nan 8.360 nan 0.000 0.491 28 E N -0.026 120.126 120.200 -0.080 0.000 2.208 28 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 28 E C 0.434 177.010 176.600 -0.041 0.000 0.988 28 E CA 0.548 56.912 56.400 -0.060 0.000 0.828 28 E CB 0.063 29.718 29.700 -0.074 0.000 0.763 28 E HN 0.194 nan 8.360 nan 0.000 0.478 29 N N -0.401 118.271 118.700 -0.047 0.000 2.279 29 N HA 0.092 4.832 4.740 -0.000 0.000 0.226 29 N C 0.475 175.998 175.510 0.022 0.000 1.126 29 N CA 0.577 53.629 53.050 0.003 0.000 0.846 29 N CB 0.994 39.505 38.487 0.040 0.000 1.050 29 N HN 0.172 nan 8.380 nan 0.000 0.502 30 G N 0.229 109.033 108.800 0.007 0.000 2.200 30 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 30 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 30 G C 0.312 175.230 174.900 0.031 0.000 0.993 30 G CA 0.894 46.004 45.100 0.016 0.000 0.701 30 G HN 0.301 nan 8.290 nan 0.000 0.524 31 M N -0.137 119.490 119.600 0.045 0.000 2.686 31 M HA 0.587 5.067 4.480 -0.000 0.000 0.262 31 M C 0.922 177.261 176.300 0.064 0.000 1.139 31 M CA -0.147 55.198 55.300 0.075 0.000 0.928 31 M CB 1.542 34.230 32.600 0.145 0.000 1.482 31 M HN 0.407 nan 8.290 nan 0.000 0.545 32 S N -0.861 114.891 115.700 0.086 0.000 2.568 32 S HA 0.395 4.865 4.470 -0.000 0.000 0.302 32 S C 0.640 175.313 174.600 0.121 0.000 1.082 32 S CA -1.005 57.238 58.200 0.071 0.000 1.009 32 S CB 1.367 64.596 63.200 0.048 0.000 1.069 32 S HN 0.456 nan 8.310 nan 0.000 0.500 33 V N 1.876 121.855 119.914 0.108 0.000 2.313 33 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 33 V C 2.718 178.914 176.094 0.169 0.000 1.070 33 V CA 2.625 65.021 62.300 0.160 0.000 1.057 33 V CB -1.473 30.412 31.823 0.104 0.000 0.653 33 V HN 0.986 nan 8.190 nan 0.000 0.450 34 N N 0.248 119.008 118.700 0.100 0.000 2.142 34 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 34 N C 1.879 177.450 175.510 0.101 0.000 1.023 34 N CA 1.910 55.005 53.050 0.075 0.000 0.852 34 N CB -0.214 38.289 38.487 0.027 0.000 0.998 34 N HN 0.489 nan 8.380 nan 0.000 0.424 35 S N -0.815 114.949 115.700 0.106 0.000 2.371 35 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 35 S C 1.650 176.366 174.600 0.193 0.000 1.029 35 S CA 0.670 58.944 58.200 0.124 0.000 0.978 35 S CB -0.644 62.610 63.200 0.091 0.000 0.833 35 S HN 0.518 nan 8.310 nan 0.000 0.466 36 Y N 2.595 122.954 120.300 0.098 0.000 2.097 36 Y HA -0.131 4.419 4.550 -0.000 0.000 0.282 36 Y C 1.865 177.835 175.900 0.117 0.000 1.152 36 Y CA 1.252 59.410 58.100 0.096 0.000 1.136 36 Y CB -0.582 37.924 38.460 0.077 0.000 0.975 36 Y HN 0.165 nan 8.280 nan 0.000 0.498 37 I N -0.881 119.665 120.570 -0.040 0.000 2.454 37 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 37 I C 2.075 178.173 176.117 -0.032 0.000 1.156 37 I CA 1.408 62.650 61.300 -0.096 0.000 1.433 37 I CB -0.559 37.492 38.000 0.086 0.000 1.082 37 I HN 0.294 nan 8.210 nan 0.000 0.432 38 Y N 1.820 122.080 120.300 -0.066 0.000 2.133 38 Y HA -0.273 4.277 4.550 -0.000 0.000 0.287 38 Y C 2.748 178.618 175.900 -0.050 0.000 1.134 38 Y CA 1.632 59.712 58.100 -0.034 0.000 1.133 38 Y CB -0.210 38.248 38.460 -0.004 0.000 0.987 38 Y HN 0.098 nan 8.280 nan 0.000 0.502 39 Q N -0.289 119.526 119.800 0.024 0.000 2.096 39 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 39 Q C 2.321 178.222 176.000 -0.164 0.000 0.982 39 Q CA 1.548 57.313 55.803 -0.064 0.000 0.850 39 Q CB -0.885 27.858 28.738 0.009 0.000 0.901 39 Q HN 0.468 nan 8.270 nan 0.000 0.422 40 L N 0.253 121.326 121.223 -0.250 0.000 2.012 40 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 40 L C 2.305 179.045 176.870 -0.217 0.000 1.073 40 L CA 1.446 56.122 54.840 -0.273 0.000 0.748 40 L CB -0.889 40.911 42.059 -0.431 0.000 0.891 40 L HN -0.026 nan 8.230 nan 0.000 0.431 41 V N -0.360 119.427 119.914 -0.212 0.000 2.307 41 V HA -0.339 3.781 4.120 -0.000 0.000 0.245 41 V C 2.618 178.584 176.094 -0.212 0.000 1.045 41 V CA 1.976 64.143 62.300 -0.223 0.000 1.024 41 V CB -0.641 31.088 31.823 -0.157 0.000 0.651 41 V HN 0.631 nan 8.190 nan 0.000 0.449 42 M N 1.151 120.630 119.600 -0.202 0.000 2.082 42 M HA -0.244 4.235 4.480 -0.000 0.000 0.258 42 M C 2.094 178.400 176.300 0.010 0.000 1.069 42 M CA 2.530 57.771 55.300 -0.099 0.000 1.102 42 M CB -0.394 32.041 32.600 -0.274 0.000 1.336 42 M HN 0.588 nan 8.290 nan 0.000 0.404 43 E N -0.128 120.035 120.200 -0.061 0.000 2.435 43 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 43 E C 1.790 178.351 176.600 -0.065 0.000 1.029 43 E CA 1.038 57.420 56.400 -0.030 0.000 0.865 43 E CB -0.403 29.278 29.700 -0.033 0.000 0.833 43 E HN 0.720 nan 8.360 nan 0.000 0.510 44 S N 1.016 116.611 115.700 -0.175 0.000 2.400 44 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 44 S C 1.643 176.071 174.600 -0.287 0.000 1.025 44 S CA 0.613 58.646 58.200 -0.278 0.000 0.993 44 S CB -0.711 62.231 63.200 -0.430 0.000 0.808 44 S HN 0.231 nan 8.310 nan 0.000 0.478 45 F N 2.868 122.779 119.950 -0.065 0.000 2.502 45 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 45 F C 1.339 177.115 175.800 -0.041 0.000 1.111 45 F CA 0.492 58.460 58.000 -0.053 0.000 1.445 45 F CB -0.172 38.792 39.000 -0.059 0.000 1.081 45 F HN 0.440 nan 8.300 nan 0.000 0.558 46 K N 0.000 120.464 120.400 0.107 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.323 56.287 0.060 0.000 0.838 46 K CB 0.000 32.532 32.500 0.053 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543