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 1nvp_1_B DATA FIRST_RESID 9 DATA SEQUENCE TVPKLYRSVI EDVINDVRDI FLDDGVDEQV LMELKTLWEN KLM 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.619 174.700 -0.135 0.000 1.109 9 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 9 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 10 V N 1.754 121.548 119.914 -0.201 0.000 2.672 10 V HA 0.204 4.324 4.120 0.000 0.000 0.242 10 V C -0.978 174.798 176.094 -0.530 0.000 1.059 10 V CA 0.817 62.892 62.300 -0.376 0.000 1.081 10 V CB -0.396 31.189 31.823 -0.398 0.000 0.752 10 V HN 0.235 nan 8.190 nan 0.000 0.472 11 P HA -0.115 nan 4.420 nan 0.000 0.218 11 P C 1.753 178.961 177.300 -0.153 0.000 1.149 11 P CA 2.313 65.264 63.100 -0.249 0.000 0.817 11 P CB -0.057 31.563 31.700 -0.134 0.000 0.785 12 K N 0.090 120.410 120.400 -0.133 0.000 2.032 12 K HA -0.158 4.162 4.320 0.000 0.000 0.209 12 K C 2.044 178.614 176.600 -0.049 0.000 1.048 12 K CA 1.972 58.213 56.287 -0.077 0.000 0.927 12 K CB -1.894 30.565 32.500 -0.068 0.000 0.712 12 K HN 0.129 nan 8.250 nan 0.000 0.441 13 L N -0.567 120.618 121.223 -0.063 0.000 2.046 13 L HA -0.102 4.238 4.340 0.000 0.000 0.208 13 L C 2.605 179.569 176.870 0.156 0.000 1.077 13 L CA 1.712 56.570 54.840 0.029 0.000 0.747 13 L CB -0.239 41.840 42.059 0.034 0.000 0.896 13 L HN 0.615 nan 8.230 nan 0.000 0.432 14 Y N -0.967 119.290 120.300 -0.071 0.000 2.145 14 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 14 Y C 2.709 178.495 175.900 -0.191 0.000 1.145 14 Y CA 0.265 58.293 58.100 -0.121 0.000 1.148 14 Y CB -0.185 38.202 38.460 -0.121 0.000 0.981 14 Y HN 0.161 nan 8.280 nan 0.000 0.507 15 R N 0.068 120.574 120.500 0.011 0.000 2.080 15 R HA -0.166 4.174 4.340 0.000 0.000 0.236 15 R C 2.510 178.765 176.300 -0.076 0.000 1.137 15 R CA 1.234 57.288 56.100 -0.077 0.000 0.943 15 R CB -1.362 28.903 30.300 -0.059 0.000 0.846 15 R HN 0.188 nan 8.270 nan 0.000 0.431 16 S N 0.396 116.078 115.700 -0.030 0.000 2.372 16 S HA -0.135 4.335 4.470 0.000 0.000 0.227 16 S C 2.086 176.675 174.600 -0.018 0.000 1.044 16 S CA 1.755 59.945 58.200 -0.018 0.000 1.050 16 S CB -0.191 63.011 63.200 0.004 0.000 0.901 16 S HN 0.122 nan 8.310 nan 0.000 0.447 17 V N 1.873 121.783 119.914 -0.007 0.000 2.358 17 V HA -0.112 4.009 4.120 0.000 0.000 0.246 17 V C 2.256 178.319 176.094 -0.052 0.000 1.047 17 V CA 1.790 64.093 62.300 0.006 0.000 1.035 17 V CB -0.615 31.237 31.823 0.048 0.000 0.658 17 V HN 0.508 nan 8.190 nan 0.000 0.452 18 I N -0.283 120.133 120.570 -0.257 0.000 2.179 18 I HA -0.195 3.975 4.170 0.000 0.000 0.242 18 I C 2.708 178.732 176.117 -0.154 0.000 1.088 18 I CA 1.319 62.337 61.300 -0.470 0.000 1.357 18 I CB -0.430 37.106 38.000 -0.772 0.000 1.051 18 I HN 0.326 nan 8.210 nan 0.000 0.409 19 E N 0.981 121.112 120.200 -0.116 0.000 2.038 19 E HA -0.230 4.121 4.350 0.000 0.000 0.195 19 E C 1.804 178.394 176.600 -0.017 0.000 1.000 19 E CA 1.476 57.842 56.400 -0.058 0.000 0.803 19 E CB -0.539 29.131 29.700 -0.050 0.000 0.750 19 E HN 0.468 nan 8.360 nan 0.000 0.448 20 D N 0.450 120.848 120.400 -0.003 0.000 2.104 20 D HA -0.126 4.514 4.640 0.000 0.000 0.194 20 D C 2.188 178.515 176.300 0.044 0.000 0.994 20 D CA 0.915 54.926 54.000 0.020 0.000 0.830 20 D CB -0.393 40.423 40.800 0.027 0.000 0.959 20 D HN 0.013 nan 8.370 nan 0.000 0.452 21 V N 1.485 121.452 119.914 0.088 0.000 2.295 21 V HA -0.214 3.906 4.120 0.000 0.000 0.246 21 V C 2.483 178.635 176.094 0.096 0.000 1.049 21 V CA 0.991 63.372 62.300 0.136 0.000 1.024 21 V CB -0.289 31.714 31.823 0.300 0.000 0.648 21 V HN 0.163 nan 8.190 nan 0.000 0.447 22 I N 0.728 121.350 120.570 0.087 0.000 2.163 22 I HA -0.204 3.966 4.170 0.000 0.000 0.243 22 I C 2.368 178.459 176.117 -0.044 0.000 1.085 22 I CA 1.634 62.936 61.300 0.004 0.000 1.347 22 I CB -1.585 36.412 38.000 -0.005 0.000 1.044 22 I HN 0.391 nan 8.210 nan 0.000 0.408 23 N N 1.041 119.729 118.700 -0.019 0.000 2.120 23 N HA -0.178 4.562 4.740 0.000 0.000 0.188 23 N C 1.395 176.899 175.510 -0.010 0.000 1.024 23 N CA 1.321 54.359 53.050 -0.021 0.000 0.852 23 N CB -0.355 38.126 38.487 -0.010 0.000 1.003 23 N HN 0.401 nan 8.380 nan 0.000 0.424 24 D N 0.239 120.645 120.400 0.009 0.000 2.348 24 D HA -0.050 4.590 4.640 0.000 0.000 0.216 24 D C 1.654 177.973 176.300 0.032 0.000 0.970 24 D CA 0.457 54.471 54.000 0.022 0.000 0.889 24 D CB 0.468 41.288 40.800 0.034 0.000 0.912 24 D HN 0.247 nan 8.370 nan 0.000 0.524 25 V N -1.994 117.929 119.914 0.015 0.000 3.643 25 V HA 0.197 4.317 4.120 0.000 0.000 0.280 25 V C 2.144 178.260 176.094 0.037 0.000 1.351 25 V CA -0.072 62.263 62.300 0.058 0.000 1.073 25 V CB 0.069 31.940 31.823 0.081 0.000 0.863 25 V HN -0.128 nan 8.190 nan 0.000 0.436 26 R N 1.231 121.696 120.500 -0.058 0.000 2.112 26 R HA -0.224 4.116 4.340 0.000 0.000 0.242 26 R C 1.974 178.314 176.300 0.066 0.000 1.137 26 R CA 2.761 58.826 56.100 -0.058 0.000 0.944 26 R CB -0.478 29.790 30.300 -0.053 0.000 0.857 26 R HN 0.543 nan 8.270 nan 0.000 0.435 27 D N 0.164 120.601 120.400 0.062 0.000 2.149 27 D HA -0.159 4.481 4.640 0.000 0.000 0.198 27 D C 1.923 178.289 176.300 0.109 0.000 0.990 27 D CA 1.420 55.464 54.000 0.074 0.000 0.839 27 D CB -0.149 40.681 40.800 0.049 0.000 0.948 27 D HN 0.409 nan 8.370 nan 0.000 0.460 28 I N -0.231 120.428 120.570 0.148 0.000 2.252 28 I HA -0.232 3.938 4.170 0.000 0.000 0.245 28 I C 2.227 178.460 176.117 0.193 0.000 1.102 28 I CA 0.774 62.167 61.300 0.155 0.000 1.385 28 I CB -0.344 37.759 38.000 0.172 0.000 1.064 28 I HN -0.090 nan 8.210 nan 0.000 0.414 29 F N 0.994 120.947 119.950 0.005 0.000 2.102 29 F HA -0.221 4.306 4.527 0.000 0.000 0.298 29 F C 2.420 178.222 175.800 0.004 0.000 1.105 29 F CA 1.188 59.191 58.000 0.005 0.000 1.239 29 F CB -0.245 38.761 39.000 0.009 0.000 0.991 29 F HN -0.048 nan 8.300 nan 0.000 0.474 30 L N -0.381 120.967 121.223 0.209 0.000 2.046 30 L HA -0.246 4.094 4.340 0.000 0.000 0.208 30 L C 1.906 178.815 176.870 0.066 0.000 1.077 30 L CA 1.181 56.088 54.840 0.111 0.000 0.747 30 L CB -0.707 41.403 42.059 0.084 0.000 0.896 30 L HN 0.072 nan 8.230 nan 0.000 0.432 31 D N -0.277 120.159 120.400 0.060 0.000 2.218 31 D HA -0.169 4.471 4.640 0.000 0.000 0.204 31 D C 1.624 177.930 176.300 0.011 0.000 0.976 31 D CA 1.039 55.058 54.000 0.031 0.000 0.853 31 D CB -0.174 40.645 40.800 0.030 0.000 0.939 31 D HN 0.271 nan 8.370 nan 0.000 0.481 32 D N -0.809 119.591 120.400 -0.001 0.000 2.348 32 D HA 0.088 4.728 4.640 0.000 0.000 0.211 32 D C 1.379 177.659 176.300 -0.033 0.000 0.998 32 D CA 0.730 54.706 54.000 -0.040 0.000 0.873 32 D CB 0.532 41.269 40.800 -0.105 0.000 0.925 32 D HN 0.260 nan 8.370 nan 0.000 0.524 33 G N 0.512 109.310 108.800 -0.004 0.000 2.132 33 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 33 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 33 G C 0.240 175.143 174.900 0.005 0.000 1.000 33 G CA 0.168 45.270 45.100 0.003 0.000 0.693 33 G HN 0.241 nan 8.290 nan 0.000 0.515 34 V N 1.361 121.281 119.914 0.011 0.000 2.465 34 V HA 0.351 4.471 4.120 0.000 0.000 0.279 34 V C 0.798 176.961 176.094 0.114 0.000 1.045 34 V CA -0.883 61.434 62.300 0.028 0.000 0.938 34 V CB 1.715 33.495 31.823 -0.071 0.000 0.986 34 V HN 0.416 nan 8.190 nan 0.000 0.467 35 D N 3.308 123.764 120.400 0.092 0.000 2.488 35 D HA -0.069 4.571 4.640 0.000 0.000 0.238 35 D C 1.158 177.536 176.300 0.131 0.000 1.138 35 D CA 0.264 54.319 54.000 0.091 0.000 0.873 35 D CB 1.107 41.944 40.800 0.063 0.000 1.183 35 D HN 0.809 nan 8.370 nan 0.000 0.458 36 E N 2.378 122.635 120.200 0.094 0.000 2.331 36 E HA -0.226 4.124 4.350 0.000 0.000 0.199 36 E C 1.536 178.166 176.600 0.050 0.000 1.008 36 E CA 1.136 57.576 56.400 0.067 0.000 0.843 36 E CB 0.216 29.934 29.700 0.031 0.000 0.761 36 E HN 0.526 nan 8.360 nan 0.000 0.507 37 Q N -0.349 119.486 119.800 0.059 0.000 2.124 37 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 37 Q C 2.295 178.337 176.000 0.069 0.000 0.977 37 Q CA 1.622 57.454 55.803 0.048 0.000 0.850 37 Q CB 0.110 28.874 28.738 0.043 0.000 0.901 37 Q HN 0.286 nan 8.270 nan 0.000 0.429 38 V N 1.224 121.208 119.914 0.117 0.000 2.332 38 V HA -0.264 3.856 4.120 0.000 0.000 0.248 38 V C 2.233 178.438 176.094 0.186 0.000 1.055 38 V CA 1.446 63.849 62.300 0.171 0.000 1.038 38 V CB -0.630 31.334 31.823 0.235 0.000 0.651 38 V HN 0.298 nan 8.190 nan 0.000 0.450 39 L N -0.337 120.946 121.223 0.101 0.000 2.012 39 L HA -0.180 4.160 4.340 0.000 0.000 0.210 39 L C 2.344 179.157 176.870 -0.095 0.000 1.073 39 L CA 2.167 56.869 54.840 -0.231 0.000 0.748 39 L CB -0.544 41.242 42.059 -0.456 0.000 0.891 39 L HN 0.183 nan 8.230 nan 0.000 0.431 40 M N -0.928 118.652 119.600 -0.034 0.000 2.213 40 M HA -0.178 4.302 4.480 0.000 0.000 0.263 40 M C 2.199 178.515 176.300 0.027 0.000 1.062 40 M CA 1.338 56.633 55.300 -0.008 0.000 1.105 40 M CB -1.348 31.251 32.600 -0.001 0.000 1.385 40 M HN 0.442 nan 8.290 nan 0.000 0.417 41 E N 0.368 120.597 120.200 0.047 0.000 2.072 41 E HA -0.199 4.151 4.350 0.000 0.000 0.191 41 E C 2.016 178.666 176.600 0.082 0.000 0.985 41 E CA 0.794 57.232 56.400 0.062 0.000 0.801 41 E CB 0.015 29.756 29.700 0.069 0.000 0.750 41 E HN 0.273 nan 8.360 nan 0.000 0.452 42 L N 1.961 123.242 121.223 0.096 0.000 1.971 42 L HA -0.244 4.096 4.340 0.000 0.000 0.215 42 L C 2.359 179.337 176.870 0.180 0.000 1.072 42 L CA 2.168 57.083 54.840 0.124 0.000 0.758 42 L CB -0.602 41.528 42.059 0.118 0.000 0.889 42 L HN -0.019 nan 8.230 nan 0.000 0.433 43 K N -1.567 118.921 120.400 0.147 0.000 2.074 43 K HA -0.209 4.111 4.320 0.000 0.000 0.209 43 K C 1.865 178.541 176.600 0.126 0.000 1.048 43 K CA 2.160 58.544 56.287 0.161 0.000 0.926 43 K CB -0.263 32.268 32.500 0.051 0.000 0.713 43 K HN 0.490 nan 8.250 nan 0.000 0.444 44 T N 1.803 116.409 114.554 0.087 0.000 2.701 44 T HA -0.104 4.247 4.350 0.000 0.000 0.263 44 T C 1.840 176.598 174.700 0.097 0.000 1.040 44 T CA 1.354 63.494 62.100 0.066 0.000 1.147 44 T CB -0.175 68.722 68.868 0.047 0.000 0.865 44 T HN 0.154 nan 8.240 nan 0.000 0.426 45 L N -0.525 120.768 121.223 0.117 0.000 2.013 45 L HA -0.154 4.187 4.340 0.000 0.000 0.212 45 L C 2.550 179.536 176.870 0.194 0.000 1.073 45 L CA 1.557 56.469 54.840 0.121 0.000 0.753 45 L CB -0.503 41.616 42.059 0.100 0.000 0.890 45 L HN 0.407 nan 8.230 nan 0.000 0.432 46 W N 1.540 122.839 121.300 -0.001 0.000 2.354 46 W HA -0.190 4.470 4.660 0.000 0.000 0.315 46 W C 2.509 179.023 176.519 -0.008 0.000 1.206 46 W CA 1.716 59.055 57.345 -0.010 0.000 1.290 46 W CB -0.502 28.948 29.460 -0.017 0.000 1.152 46 W HN 0.191 nan 8.180 nan 0.000 0.489 47 E N -0.400 119.847 120.200 0.078 0.000 2.110 47 E HA -0.233 4.117 4.350 0.000 0.000 0.193 47 E C 1.799 178.407 176.600 0.013 0.000 0.988 47 E CA 1.425 57.784 56.400 -0.069 0.000 0.804 47 E CB -0.483 29.169 29.700 -0.081 0.000 0.745 47 E HN 0.277 nan 8.360 nan 0.000 0.458 48 N N 1.030 119.763 118.700 0.054 0.000 2.270 48 N HA -0.101 4.639 4.740 0.000 0.000 0.181 48 N C 1.495 177.045 175.510 0.067 0.000 1.016 48 N CA 0.835 53.915 53.050 0.051 0.000 0.870 48 N CB -0.071 38.445 38.487 0.049 0.000 0.979 48 N HN 0.102 nan 8.380 nan 0.000 0.431 49 K N 0.737 121.199 120.400 0.104 0.000 2.148 49 K HA 0.065 4.385 4.320 0.000 0.000 0.204 49 K C 2.008 178.669 176.600 0.101 0.000 1.050 49 K CA 0.401 56.751 56.287 0.105 0.000 0.942 49 K CB -0.035 32.546 32.500 0.134 0.000 0.724 49 K HN 0.097 nan 8.250 nan 0.000 0.446 50 L N 0.453 121.738 121.223 0.104 0.000 2.046 50 L HA -0.149 4.191 4.340 0.000 0.000 0.208 50 L C 1.455 178.368 176.870 0.072 0.000 1.077 50 L CA 0.835 55.728 54.840 0.088 0.000 0.747 50 L CB -0.158 41.934 42.059 0.054 0.000 0.896 50 L HN 0.267 nan 8.230 nan 0.000 0.432 51 M N 0.000 119.631 119.600 0.052 0.000 2.572 51 M HA 0.000 4.480 4.480 0.000 0.000 0.227 51 M CA 0.000 55.324 55.300 0.039 0.000 0.988 51 M CB 0.000 32.616 32.600 0.026 0.000 1.302 51 M HN 0.000 nan 8.290 nan 0.000 0.411