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 3pyr_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.125 122.532 120.400 0.013 0.000 2.366 2 K HA 0.232 4.552 4.320 -0.000 0.000 0.279 2 K C -0.276 176.338 176.600 0.023 0.000 1.098 2 K CA -0.283 56.011 56.287 0.012 0.000 1.087 2 K CB 0.138 32.641 32.500 0.004 0.000 0.901 2 K HN 0.338 nan 8.250 nan 0.000 0.463 3 R N 0.908 121.429 120.500 0.035 0.000 2.652 3 R HA 0.020 4.360 4.340 -0.000 0.000 0.272 3 R C 1.688 178.031 176.300 0.072 0.000 1.162 3 R CA -0.147 55.988 56.100 0.058 0.000 1.199 3 R CB 0.220 30.569 30.300 0.082 0.000 1.166 3 R HN 0.663 nan 8.270 nan 0.000 0.597 4 T N -0.650 113.968 114.554 0.106 0.000 2.942 4 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 4 T C 0.225 175.048 174.700 0.204 0.000 1.062 4 T CA 0.386 62.562 62.100 0.127 0.000 1.139 4 T CB 0.067 69.010 68.868 0.124 0.000 0.883 4 T HN 0.515 nan 8.240 nan 0.000 0.468 5 W N 3.194 124.500 121.300 0.011 0.000 2.367 5 W HA 0.382 5.042 4.660 0.000 0.000 0.329 5 W C -1.160 175.367 176.519 0.014 0.000 1.066 5 W CA -0.917 56.436 57.345 0.013 0.000 1.435 5 W CB 0.441 29.907 29.460 0.010 0.000 1.296 5 W HN 0.147 nan 8.180 nan 0.000 0.401 6 Q N 6.378 125.856 119.800 -0.535 0.000 2.506 6 Q HA 0.278 4.618 4.340 -0.000 0.000 0.242 6 Q C -2.075 173.452 176.000 -0.789 0.000 1.060 6 Q CA -1.729 53.753 55.803 -0.535 0.000 0.826 6 Q CB 1.026 29.610 28.738 -0.257 0.000 1.169 6 Q HN 0.340 nan 8.270 nan 0.000 0.521 7 P HA 0.169 nan 4.420 nan 0.000 0.271 7 P C -0.527 176.552 177.300 -0.369 0.000 1.216 7 P CA -0.115 62.499 63.100 -0.810 0.000 0.776 7 P CB 0.607 32.083 31.700 -0.373 0.000 0.881 8 N N 0.569 119.118 118.700 -0.252 0.000 2.537 8 N HA 0.167 4.907 4.740 -0.000 0.000 0.281 8 N C 0.605 176.091 175.510 -0.040 0.000 1.097 8 N CA -0.674 52.302 53.050 -0.123 0.000 0.964 8 N CB 1.055 39.465 38.487 -0.128 0.000 1.588 8 N HN 0.023 nan 8.380 nan 0.000 0.511 9 R N 1.565 122.060 120.500 -0.009 0.000 2.075 9 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 9 R C 2.019 178.339 176.300 0.033 0.000 1.126 9 R CA 1.159 57.276 56.100 0.029 0.000 0.963 9 R CB -0.089 30.227 30.300 0.027 0.000 0.858 9 R HN 0.567 nan 8.270 nan 0.000 0.435 10 R N 1.438 121.946 120.500 0.013 0.000 2.088 10 R HA -0.221 4.119 4.340 -0.000 0.000 0.232 10 R C 2.164 178.473 176.300 0.016 0.000 1.136 10 R CA 2.109 58.217 56.100 0.013 0.000 0.926 10 R CB -0.186 30.114 30.300 -0.000 0.000 0.837 10 R HN -0.124 nan 8.270 nan 0.000 0.429 11 K N 0.766 121.166 120.400 0.000 0.000 2.030 11 K HA -0.283 4.037 4.320 -0.000 0.000 0.222 11 K C 2.116 178.734 176.600 0.031 0.000 1.056 11 K CA 2.509 58.794 56.287 -0.003 0.000 0.957 11 K CB -0.512 31.974 32.500 -0.023 0.000 0.727 11 K HN 0.222 nan 8.250 nan 0.000 0.452 12 R N -0.537 120.018 120.500 0.092 0.000 2.097 12 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 12 R C 2.214 178.617 176.300 0.172 0.000 1.135 12 R CA 2.018 58.246 56.100 0.212 0.000 0.934 12 R CB -0.743 29.701 30.300 0.239 0.000 0.846 12 R HN 0.369 nan 8.270 nan 0.000 0.431 13 A N 0.409 123.299 122.820 0.117 0.000 1.933 13 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 13 A C 2.075 179.702 177.584 0.071 0.000 1.175 13 A CA 1.639 53.738 52.037 0.103 0.000 0.628 13 A CB -0.396 18.652 19.000 0.080 0.000 0.814 13 A HN 0.369 nan 8.150 nan 0.000 0.444 14 K N -0.951 119.470 120.400 0.036 0.000 2.217 14 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 14 K C 2.106 178.689 176.600 -0.028 0.000 1.051 14 K CA 1.649 57.941 56.287 0.009 0.000 0.952 14 K CB -0.062 32.437 32.500 -0.001 0.000 0.736 14 K HN 0.671 nan 8.250 nan 0.000 0.453 15 T N -2.658 111.846 114.554 -0.084 0.000 3.042 15 T HA 0.016 4.365 4.350 -0.000 0.000 0.245 15 T C 1.333 175.870 174.700 -0.272 0.000 1.029 15 T CA 0.264 62.235 62.100 -0.215 0.000 1.120 15 T CB -0.026 68.634 68.868 -0.347 0.000 0.917 15 T HN 0.175 nan 8.240 nan 0.000 0.467 16 H N 0.860 119.961 119.070 0.051 0.000 2.586 16 H HA 0.416 4.972 4.556 -0.000 0.000 0.273 16 H C 1.395 176.757 175.328 0.056 0.000 0.997 16 H CA -0.105 55.972 56.048 0.049 0.000 1.177 16 H CB -0.108 29.691 29.762 0.062 0.000 1.471 16 H HN 0.514 nan 8.280 nan 0.000 0.538 17 G N 0.128 109.012 108.800 0.141 0.000 2.614 17 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.239 17 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.239 17 G C 0.691 175.684 174.900 0.154 0.000 1.240 17 G CA -0.431 44.759 45.100 0.151 0.000 0.842 17 G HN 0.313 nan 8.290 nan 0.000 0.584 18 F N 0.773 120.754 119.950 0.052 0.000 2.216 18 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 18 F C 2.656 178.475 175.800 0.031 0.000 1.085 18 F CA 1.186 59.210 58.000 0.041 0.000 1.326 18 F CB 0.243 39.264 39.000 0.035 0.000 1.027 18 F HN 0.279 nan 8.300 nan 0.000 0.497 19 R N 0.774 121.458 120.500 0.307 0.000 2.075 19 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 19 R C 2.407 178.739 176.300 0.053 0.000 1.126 19 R CA 1.312 57.531 56.100 0.198 0.000 0.963 19 R CB -1.480 28.910 30.300 0.151 0.000 0.858 19 R HN 0.412 nan 8.270 nan 0.000 0.435 20 A N 1.054 123.893 122.820 0.032 0.000 1.898 20 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 20 A C 2.143 179.696 177.584 -0.051 0.000 1.181 20 A CA 0.958 52.990 52.037 -0.008 0.000 0.620 20 A CB -0.269 18.727 19.000 -0.006 0.000 0.819 20 A HN 0.094 nan 8.150 nan 0.000 0.442 21 R N -0.813 119.634 120.500 -0.087 0.000 2.091 21 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 21 R C 1.930 178.118 176.300 -0.186 0.000 1.136 21 R CA 1.356 57.373 56.100 -0.138 0.000 0.959 21 R CB -0.579 29.605 30.300 -0.192 0.000 0.856 21 R HN 0.474 nan 8.270 nan 0.000 0.437 22 M N -0.220 119.225 119.600 -0.259 0.000 2.394 22 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 22 M C 2.069 178.311 176.300 -0.096 0.000 1.073 22 M CA 0.860 56.031 55.300 -0.217 0.000 1.111 22 M CB -0.629 31.827 32.600 -0.240 0.000 1.401 22 M HN 0.092 nan 8.290 nan 0.000 0.448 23 R N -0.150 120.310 120.500 -0.066 0.000 2.092 23 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 23 R C 0.776 177.056 176.300 -0.033 0.000 1.119 23 R CA 1.077 57.157 56.100 -0.033 0.000 0.970 23 R CB 0.085 30.373 30.300 -0.020 0.000 0.864 23 R HN 0.244 nan 8.270 nan 0.000 0.440 24 T N -0.080 114.450 114.554 -0.041 0.000 2.902 24 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 24 T C -1.908 172.771 174.700 -0.036 0.000 1.009 24 T CA -2.444 59.636 62.100 -0.032 0.000 1.051 24 T CB 1.764 70.615 68.868 -0.029 0.000 0.999 24 T HN -0.000 nan 8.240 nan 0.000 0.474 25 P HA 0.038 nan 4.420 nan 0.000 0.218 25 P C 1.528 178.813 177.300 -0.024 0.000 1.149 25 P CA 1.094 64.180 63.100 -0.023 0.000 0.817 25 P CB -0.265 31.426 31.700 -0.016 0.000 0.785 26 G N 0.371 109.158 108.800 -0.021 0.000 2.402 26 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 26 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 26 G C 1.877 176.763 174.900 -0.024 0.000 1.162 26 G CA 0.903 45.992 45.100 -0.018 0.000 0.777 26 G HN 0.376 nan 8.290 nan 0.000 0.539 27 G N 0.367 109.146 108.800 -0.035 0.000 2.408 27 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 27 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 27 G C 1.931 176.787 174.900 -0.074 0.000 1.150 27 G CA 0.590 45.660 45.100 -0.051 0.000 0.776 27 G HN 0.415 nan 8.290 nan 0.000 0.542 28 R N 0.112 120.568 120.500 -0.073 0.000 2.081 28 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 28 R C 2.541 178.809 176.300 -0.054 0.000 1.131 28 R CA 0.932 56.983 56.100 -0.082 0.000 0.960 28 R CB -0.202 30.060 30.300 -0.063 0.000 0.856 28 R HN 0.112 nan 8.270 nan 0.000 0.436 29 K N 0.705 121.084 120.400 -0.035 0.000 2.063 29 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 29 K C 2.134 178.722 176.600 -0.020 0.000 1.048 29 K CA 1.176 57.450 56.287 -0.022 0.000 0.928 29 K CB -0.427 32.064 32.500 -0.015 0.000 0.713 29 K HN 0.055 nan 8.250 nan 0.000 0.442 30 V N 1.968 121.868 119.914 -0.024 0.000 2.324 30 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 30 V C 2.479 178.563 176.094 -0.016 0.000 1.060 30 V CA 1.381 63.672 62.300 -0.016 0.000 1.042 30 V CB -0.452 31.362 31.823 -0.015 0.000 0.650 30 V HN 0.172 nan 8.190 nan 0.000 0.450 31 L N 0.184 121.385 121.223 -0.037 0.000 1.989 31 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 31 L C 2.464 179.336 176.870 0.002 0.000 1.071 31 L CA 2.409 57.233 54.840 -0.027 0.000 0.749 31 L CB -1.503 40.507 42.059 -0.081 0.000 0.890 31 L HN 0.448 nan 8.230 nan 0.000 0.431 32 K N -0.108 120.289 120.400 -0.005 0.000 2.044 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 32 K C 2.249 178.856 176.600 0.013 0.000 1.049 32 K CA 1.569 57.860 56.287 0.007 0.000 0.927 32 K CB 0.004 32.505 32.500 0.002 0.000 0.713 32 K HN 0.191 nan 8.250 nan 0.000 0.443 33 R N -0.069 120.435 120.500 0.007 0.000 2.070 33 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 33 R C 2.514 178.824 176.300 0.017 0.000 1.138 33 R CA 1.339 57.444 56.100 0.009 0.000 0.936 33 R CB -0.305 29.997 30.300 0.003 0.000 0.839 33 R HN 0.120 nan 8.270 nan 0.000 0.429 34 R N 0.739 121.250 120.500 0.019 0.000 2.113 34 R HA -0.158 4.181 4.340 -0.000 0.000 0.244 34 R C 2.180 178.509 176.300 0.049 0.000 1.142 34 R CA 1.519 57.639 56.100 0.032 0.000 0.953 34 R CB -0.676 29.648 30.300 0.039 0.000 0.860 34 R HN 0.287 nan 8.270 nan 0.000 0.438 35 R N 0.325 120.855 120.500 0.051 0.000 2.066 35 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 35 R C 2.388 178.719 176.300 0.052 0.000 1.131 35 R CA 1.637 57.773 56.100 0.061 0.000 0.955 35 R CB -0.203 30.133 30.300 0.059 0.000 0.851 35 R HN 0.370 nan 8.270 nan 0.000 0.432 36 Q N 0.799 120.622 119.800 0.038 0.000 2.124 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 36 Q C 1.986 178.005 176.000 0.033 0.000 0.977 36 Q CA 1.599 57.422 55.803 0.032 0.000 0.850 36 Q CB 0.035 28.786 28.738 0.022 0.000 0.901 36 Q HN 0.127 nan 8.270 nan 0.000 0.429 37 K N -0.822 119.596 120.400 0.030 0.000 2.147 37 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 37 K C 0.618 177.242 176.600 0.041 0.000 1.049 37 K CA 1.247 57.548 56.287 0.024 0.000 0.936 37 K CB -0.064 32.443 32.500 0.011 0.000 0.722 37 K HN 0.462 nan 8.250 nan 0.000 0.446 38 G N 1.324 110.164 108.800 0.067 0.000 2.145 38 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.176 38 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.176 38 G C -0.557 174.442 174.900 0.164 0.000 1.013 38 G CA -0.377 44.792 45.100 0.116 0.000 0.689 38 G HN 0.105 nan 8.290 nan 0.000 0.506 39 R N -0.840 119.730 120.500 0.116 0.000 2.640 39 R HA 0.145 4.484 4.340 -0.000 0.000 0.270 39 R C 1.094 177.572 176.300 0.297 0.000 1.024 39 R CA -0.451 55.719 56.100 0.116 0.000 1.085 39 R CB 0.152 30.494 30.300 0.070 0.000 0.963 39 R HN 0.342 nan 8.270 nan 0.000 0.426 40 W N 1.632 122.937 121.300 0.008 0.000 2.584 40 W HA 0.046 4.706 4.660 -0.000 0.000 0.264 40 W C 0.380 176.909 176.519 0.016 0.000 1.264 40 W CA 0.264 57.615 57.345 0.010 0.000 1.306 40 W CB 0.025 29.487 29.460 0.004 0.000 1.110 40 W HN 0.218 nan 8.180 nan 0.000 0.606 41 R N 0.696 121.335 120.500 0.231 0.000 2.472 41 R HA 0.228 4.568 4.340 -0.000 0.000 0.294 41 R C 0.879 177.251 176.300 0.120 0.000 1.243 41 R CA -0.308 55.882 56.100 0.150 0.000 1.023 41 R CB 0.724 31.097 30.300 0.122 0.000 1.157 41 R HN -0.089 nan 8.270 nan 0.000 0.530 42 L N 0.590 121.894 121.223 0.134 0.000 2.549 42 L HA -0.057 4.283 4.340 -0.000 0.000 0.230 42 L C 0.749 177.697 176.870 0.129 0.000 1.162 42 L CA 1.199 56.119 54.840 0.134 0.000 0.834 42 L CB -0.246 41.924 42.059 0.185 0.000 0.947 42 L HN 0.551 nan 8.230 nan 0.000 0.452 43 T N -1.898 112.732 114.554 0.126 0.000 2.893 43 T HA 0.345 4.695 4.350 -0.000 0.000 0.337 43 T C -2.652 172.105 174.700 0.095 0.000 1.587 43 T CA -1.042 61.130 62.100 0.120 0.000 1.066 43 T CB 1.631 70.610 68.868 0.185 0.000 1.414 43 T HN -0.286 nan 8.240 nan 0.000 0.488 44 P HA 0.432 nan 4.420 nan 0.000 0.266 44 P C -0.914 176.433 177.300 0.078 0.000 1.193 44 P CA -0.218 62.915 63.100 0.055 0.000 0.770 44 P CB 0.258 31.983 31.700 0.043 0.000 0.836 45 A N 2.068 124.928 122.820 0.067 0.000 2.286 45 A HA 0.582 4.902 4.320 -0.000 0.000 0.286 45 A C -0.668 176.962 177.584 0.076 0.000 1.097 45 A CA -0.287 51.791 52.037 0.067 0.000 0.821 45 A CB 0.591 19.625 19.000 0.057 0.000 1.076 45 A HN 0.361 nan 8.150 nan 0.000 0.490 46 V N 2.405 122.360 119.914 0.068 0.000 2.624 46 V HA 0.285 4.405 4.120 -0.000 0.000 0.294 46 V C -0.255 175.870 176.094 0.051 0.000 1.077 46 V CA -0.472 61.870 62.300 0.069 0.000 0.905 46 V CB 1.539 33.407 31.823 0.077 0.000 1.025 46 V HN 0.918 nan 8.190 nan 0.000 0.440 47 R N 3.838 124.366 120.500 0.047 0.000 3.171 47 R HA 0.624 4.964 4.340 -0.000 0.000 0.241 47 R C -0.197 176.120 176.300 0.029 0.000 1.421 47 R CA -0.186 55.934 56.100 0.035 0.000 1.444 47 R CB 0.618 30.938 30.300 0.033 0.000 1.247 47 R HN 0.697 nan 8.270 nan 0.000 0.636 48 K N 0.000 120.416 120.400 0.026 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.299 56.287 0.021 0.000 0.838 48 K CB 0.000 32.512 32.500 0.021 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543