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 3i1r_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 2.619 123.024 120.400 0.008 0.000 2.315 2 K HA 0.097 4.417 4.320 -0.000 0.000 0.281 2 K C -0.001 176.608 176.600 0.014 0.000 1.086 2 K CA 0.157 56.448 56.287 0.007 0.000 1.042 2 K CB 0.426 32.927 32.500 0.002 0.000 0.949 2 K HN 0.388 nan 8.250 nan 0.000 0.450 3 R N 1.192 121.705 120.500 0.022 0.000 2.747 3 R HA 0.002 4.342 4.340 -0.000 0.000 0.278 3 R C 1.555 177.883 176.300 0.046 0.000 1.153 3 R CA 0.664 56.787 56.100 0.039 0.000 1.206 3 R CB 0.478 30.813 30.300 0.057 0.000 1.161 3 R HN 0.871 nan 8.270 nan 0.000 0.589 4 T N -2.262 112.337 114.554 0.074 0.000 2.978 4 T HA -0.031 4.319 4.350 -0.000 0.000 0.262 4 T C 0.962 175.742 174.700 0.132 0.000 1.063 4 T CA 0.416 62.567 62.100 0.086 0.000 1.140 4 T CB -0.073 68.849 68.868 0.090 0.000 0.886 4 T HN 0.419 nan 8.240 nan 0.000 0.470 5 F N 3.631 123.585 119.950 0.006 0.000 2.406 5 F HA 0.410 4.937 4.527 0.000 0.000 0.358 5 F C -0.316 175.489 175.800 0.008 0.000 1.161 5 F CA -1.159 56.845 58.000 0.007 0.000 1.185 5 F CB 0.323 39.324 39.000 0.001 0.000 1.421 5 F HN -0.023 nan 8.300 nan 0.000 0.576 6 Q N 7.779 127.274 119.800 -0.508 0.000 2.360 6 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 6 Q C -2.210 173.338 176.000 -0.752 0.000 0.975 6 Q CA -2.133 53.368 55.803 -0.504 0.000 0.912 6 Q CB 0.853 29.453 28.738 -0.230 0.000 1.212 6 Q HN 0.478 nan 8.270 nan 0.000 0.452 7 P HA 0.176 nan 4.420 nan 0.000 0.271 7 P C -0.590 176.568 177.300 -0.237 0.000 1.218 7 P CA -0.145 62.603 63.100 -0.586 0.000 0.780 7 P CB 1.129 32.664 31.700 -0.275 0.000 0.901 8 S N 1.354 116.990 115.700 -0.107 0.000 2.582 8 S HA 0.106 4.576 4.470 -0.000 0.000 0.296 8 S C 0.047 174.660 174.600 0.021 0.000 1.118 8 S CA -0.599 57.578 58.200 -0.037 0.000 0.947 8 S CB 0.962 64.135 63.200 -0.046 0.000 1.131 8 S HN 0.228 nan 8.310 nan 0.000 0.453 9 V N 6.389 126.321 119.914 0.029 0.000 2.649 9 V HA 0.102 4.222 4.120 -0.000 0.000 0.248 9 V C 1.937 178.060 176.094 0.049 0.000 1.054 9 V CA 1.994 64.325 62.300 0.052 0.000 1.073 9 V CB -0.324 31.524 31.823 0.043 0.000 0.699 9 V HN 0.867 nan 8.190 nan 0.000 0.463 10 L N 1.250 122.492 121.223 0.031 0.000 1.956 10 L HA -0.188 4.151 4.340 -0.000 0.000 0.216 10 L C 2.531 179.422 176.870 0.035 0.000 1.073 10 L CA 2.404 57.261 54.840 0.028 0.000 0.762 10 L CB -1.153 40.915 42.059 0.015 0.000 0.889 10 L HN 0.302 nan 8.230 nan 0.000 0.433 11 K N -0.426 119.994 120.400 0.032 0.000 1.991 11 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 11 K C 2.136 178.780 176.600 0.073 0.000 1.049 11 K CA 1.941 58.249 56.287 0.035 0.000 0.932 11 K CB -0.591 31.926 32.500 0.029 0.000 0.717 11 K HN 0.394 nan 8.250 nan 0.000 0.441 12 R N 1.673 122.249 120.500 0.127 0.000 2.190 12 R HA -0.244 4.096 4.340 -0.000 0.000 0.255 12 R C 1.595 178.018 176.300 0.205 0.000 1.143 12 R CA 2.499 58.733 56.100 0.224 0.000 0.965 12 R CB -0.505 29.902 30.300 0.178 0.000 0.889 12 R HN 0.357 nan 8.270 nan 0.000 0.448 13 N N -0.827 117.944 118.700 0.119 0.000 2.300 13 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 13 N C 1.830 177.381 175.510 0.068 0.000 1.016 13 N CA 0.596 53.706 53.050 0.100 0.000 0.876 13 N CB 0.011 38.545 38.487 0.077 0.000 0.979 13 N HN 0.281 nan 8.380 nan 0.000 0.432 14 R N 0.192 120.714 120.500 0.038 0.000 2.119 14 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 14 R C 1.744 178.010 176.300 -0.056 0.000 1.088 14 R CA 0.812 56.911 56.100 -0.001 0.000 0.984 14 R CB 0.111 30.409 30.300 -0.004 0.000 0.884 14 R HN 0.087 nan 8.270 nan 0.000 0.447 15 S N -0.840 114.786 115.700 -0.124 0.000 2.427 15 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 15 S C 0.483 174.808 174.600 -0.459 0.000 1.047 15 S CA 0.645 58.629 58.200 -0.360 0.000 0.953 15 S CB 0.248 63.105 63.200 -0.571 0.000 0.824 15 S HN 0.470 nan 8.310 nan 0.000 0.502 16 H N -0.241 118.845 119.070 0.028 0.000 2.767 16 H HA 0.470 5.026 4.556 -0.000 0.000 0.260 16 H C 0.736 176.082 175.328 0.031 0.000 1.172 16 H CA -0.339 55.722 56.048 0.022 0.000 1.048 16 H CB -0.289 29.489 29.762 0.026 0.000 1.697 16 H HN 0.253 nan 8.280 nan 0.000 0.606 17 G N -0.391 108.490 108.800 0.134 0.000 2.616 17 G HA2 0.092 4.052 3.960 -0.000 0.000 0.268 17 G HA3 0.092 4.052 3.960 -0.000 0.000 0.268 17 G C 0.558 175.536 174.900 0.130 0.000 1.213 17 G CA -0.531 44.651 45.100 0.136 0.000 0.926 17 G HN 0.308 nan 8.290 nan 0.000 0.523 18 F N 0.239 120.211 119.950 0.036 0.000 2.095 18 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 18 F C 2.833 178.645 175.800 0.019 0.000 1.104 18 F CA 1.887 59.902 58.000 0.026 0.000 1.232 18 F CB 0.113 39.125 39.000 0.020 0.000 0.987 18 F HN 0.381 nan 8.300 nan 0.000 0.475 19 R N 0.079 120.711 120.500 0.220 0.000 2.090 19 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 19 R C 2.421 178.708 176.300 -0.021 0.000 1.110 19 R CA 0.963 57.133 56.100 0.117 0.000 0.973 19 R CB -0.840 29.565 30.300 0.175 0.000 0.869 19 R HN 0.373 nan 8.270 nan 0.000 0.440 20 A N 1.227 124.040 122.820 -0.012 0.000 2.019 20 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 20 A C 2.132 179.672 177.584 -0.075 0.000 1.164 20 A CA 1.261 53.276 52.037 -0.036 0.000 0.644 20 A CB -0.316 18.666 19.000 -0.030 0.000 0.805 20 A HN 0.152 nan 8.150 nan 0.000 0.449 21 R N -1.988 118.439 120.500 -0.121 0.000 2.093 21 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 21 R C 1.834 178.010 176.300 -0.207 0.000 1.101 21 R CA 1.326 57.332 56.100 -0.158 0.000 0.979 21 R CB -0.223 29.957 30.300 -0.201 0.000 0.877 21 R HN 0.384 nan 8.270 nan 0.000 0.441 22 M N -0.431 118.996 119.600 -0.288 0.000 2.619 22 M HA 0.171 4.651 4.480 -0.000 0.000 0.251 22 M C 1.093 177.326 176.300 -0.112 0.000 1.106 22 M CA 0.548 55.694 55.300 -0.257 0.000 1.086 22 M CB 0.364 32.768 32.600 -0.327 0.000 1.465 22 M HN 0.179 nan 8.290 nan 0.000 0.506 23 A N -1.673 121.097 122.820 -0.083 0.000 2.307 23 A HA 0.310 4.630 4.320 -0.000 0.000 0.218 23 A C 0.800 178.361 177.584 -0.037 0.000 1.228 23 A CA 0.470 52.481 52.037 -0.043 0.000 0.857 23 A CB -0.155 18.828 19.000 -0.029 0.000 0.897 23 A HN 0.369 nan 8.150 nan 0.000 0.495 24 T N -1.759 112.767 114.554 -0.046 0.000 3.105 24 T HA 0.358 4.708 4.350 -0.000 0.000 0.321 24 T C 0.616 175.293 174.700 -0.037 0.000 1.135 24 T CA -0.296 61.783 62.100 -0.036 0.000 1.053 24 T CB 1.407 70.254 68.868 -0.034 0.000 1.133 24 T HN 0.090 nan 8.240 nan 0.000 0.463 25 K N 3.857 124.241 120.400 -0.028 0.000 2.108 25 K HA -0.243 4.077 4.320 -0.000 0.000 0.219 25 K C 1.527 178.110 176.600 -0.029 0.000 1.054 25 K CA 3.053 59.325 56.287 -0.025 0.000 0.945 25 K CB -0.585 31.905 32.500 -0.018 0.000 0.728 25 K HN 0.757 nan 8.250 nan 0.000 0.462 26 N N -1.394 117.289 118.700 -0.028 0.000 2.250 26 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 26 N C 1.840 177.329 175.510 -0.036 0.000 1.017 26 N CA 0.539 53.573 53.050 -0.027 0.000 0.866 26 N CB -0.280 38.195 38.487 -0.020 0.000 0.985 26 N HN 0.393 nan 8.380 nan 0.000 0.429 27 G N 2.084 110.856 108.800 -0.046 0.000 2.553 27 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 27 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 27 G C 1.524 176.374 174.900 -0.083 0.000 1.195 27 G CA 0.705 45.766 45.100 -0.065 0.000 0.779 27 G HN 0.223 nan 8.290 nan 0.000 0.577 28 R N -0.135 120.314 120.500 -0.085 0.000 2.103 28 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 28 R C 2.876 179.141 176.300 -0.059 0.000 1.142 28 R CA 1.619 57.667 56.100 -0.087 0.000 0.960 28 R CB -0.361 29.901 30.300 -0.064 0.000 0.858 28 R HN 0.493 nan 8.270 nan 0.000 0.439 29 Q N -0.037 119.738 119.800 -0.042 0.000 2.135 29 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 29 Q C 2.176 178.159 176.000 -0.027 0.000 0.981 29 Q CA 1.590 57.376 55.803 -0.028 0.000 0.856 29 Q CB -0.024 28.701 28.738 -0.021 0.000 0.902 29 Q HN 0.219 nan 8.270 nan 0.000 0.425 30 V N 1.162 121.055 119.914 -0.034 0.000 2.343 30 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 30 V C 2.221 178.298 176.094 -0.029 0.000 1.051 30 V CA 1.499 63.782 62.300 -0.027 0.000 1.036 30 V CB -0.543 31.263 31.823 -0.028 0.000 0.654 30 V HN 0.338 nan 8.190 nan 0.000 0.451 31 L N -0.136 121.057 121.223 -0.050 0.000 1.976 31 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 31 L C 2.833 179.693 176.870 -0.015 0.000 1.071 31 L CA 1.595 56.410 54.840 -0.042 0.000 0.746 31 L CB -1.089 40.918 42.059 -0.086 0.000 0.890 31 L HN 0.352 nan 8.230 nan 0.000 0.432 32 A N 0.634 123.444 122.820 -0.017 0.000 1.883 32 A HA -0.344 3.976 4.320 -0.000 0.000 0.222 32 A C 2.331 179.914 177.584 -0.002 0.000 1.339 32 A CA 2.664 54.697 52.037 -0.006 0.000 0.692 32 A CB -0.969 18.026 19.000 -0.009 0.000 0.845 32 A HN 0.389 nan 8.150 nan 0.000 0.467 33 R N -1.153 119.344 120.500 -0.005 0.000 2.113 33 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 33 R C 2.542 178.842 176.300 0.001 0.000 1.142 33 R CA 1.937 58.035 56.100 -0.003 0.000 0.953 33 R CB -0.416 29.881 30.300 -0.004 0.000 0.860 33 R HN 0.575 nan 8.270 nan 0.000 0.438 34 R N 0.230 120.731 120.500 0.002 0.000 2.073 34 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 34 R C 2.436 178.743 176.300 0.012 0.000 1.134 34 R CA 1.231 57.335 56.100 0.007 0.000 0.952 34 R CB -0.242 30.064 30.300 0.010 0.000 0.850 34 R HN 0.201 nan 8.270 nan 0.000 0.433 35 R N 0.030 120.539 120.500 0.015 0.000 2.127 35 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 35 R C 2.105 178.413 176.300 0.013 0.000 1.134 35 R CA 1.400 57.511 56.100 0.020 0.000 0.975 35 R CB -0.216 30.099 30.300 0.025 0.000 0.865 35 R HN 0.230 nan 8.270 nan 0.000 0.447 36 A N 0.586 123.412 122.820 0.009 0.000 2.067 36 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 36 A C 1.931 179.518 177.584 0.005 0.000 1.156 36 A CA 0.802 52.843 52.037 0.006 0.000 0.683 36 A CB -0.084 18.919 19.000 0.004 0.000 0.808 36 A HN 0.149 nan 8.150 nan 0.000 0.455 37 K N -1.071 119.332 120.400 0.005 0.000 2.296 37 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 37 K C 0.952 177.555 176.600 0.005 0.000 1.048 37 K CA 0.793 57.082 56.287 0.004 0.000 0.966 37 K CB -0.169 32.332 32.500 0.002 0.000 0.754 37 K HN 0.665 nan 8.250 nan 0.000 0.466 38 G N 1.541 110.346 108.800 0.007 0.000 2.142 38 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.225 38 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.225 38 G C -0.316 174.589 174.900 0.009 0.000 1.015 38 G CA 0.134 45.239 45.100 0.008 0.000 0.716 38 G HN 0.273 nan 8.290 nan 0.000 0.508 39 R N -0.014 120.492 120.500 0.010 0.000 2.640 39 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 39 R C 1.731 178.039 176.300 0.013 0.000 1.024 39 R CA 1.155 57.261 56.100 0.010 0.000 1.085 39 R CB 0.487 30.794 30.300 0.011 0.000 0.963 39 R HN 0.620 nan 8.270 nan 0.000 0.426 40 A N 4.322 127.148 122.820 0.010 0.000 2.081 40 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 40 A C 0.178 177.773 177.584 0.017 0.000 1.158 40 A CA 0.812 52.856 52.037 0.012 0.000 0.724 40 A CB 0.133 19.137 19.000 0.007 0.000 0.826 40 A HN 0.602 nan 8.150 nan 0.000 0.463 41 R N 0.614 121.125 120.500 0.019 0.000 2.443 41 R HA 0.333 4.673 4.340 -0.000 0.000 0.287 41 R C 0.040 176.365 176.300 0.041 0.000 1.425 41 R CA -0.674 55.443 56.100 0.028 0.000 1.300 41 R CB 0.809 31.121 30.300 0.019 0.000 1.129 41 R HN 0.088 nan 8.270 nan 0.000 0.577 42 L N 0.654 121.915 121.223 0.063 0.000 2.054 42 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 42 L C 1.766 178.679 176.870 0.072 0.000 1.081 42 L CA 2.587 57.472 54.840 0.076 0.000 0.780 42 L CB -1.072 41.065 42.059 0.130 0.000 0.893 42 L HN 0.693 nan 8.230 nan 0.000 0.438 43 T N -7.294 107.317 114.554 0.094 0.000 3.123 43 T HA 0.345 4.695 4.350 -0.000 0.000 0.259 43 T C 0.263 175.014 174.700 0.084 0.000 0.871 43 T CA 0.180 62.340 62.100 0.100 0.000 0.857 43 T CB 1.198 70.169 68.868 0.171 0.000 1.267 43 T HN -0.119 nan 8.240 nan 0.000 0.556 44 V N 1.483 121.439 119.914 0.070 0.000 3.183 44 V HA 0.018 4.138 4.120 -0.000 0.000 0.459 44 V C -0.146 175.985 176.094 0.062 0.000 0.682 44 V CA 0.204 62.535 62.300 0.051 0.000 1.997 44 V CB -1.322 30.524 31.823 0.039 0.000 2.466 44 V HN 0.841 nan 8.190 nan 0.000 0.495 45 S N 3.686 119.411 115.700 0.043 0.000 3.952 45 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 45 S C -0.088 174.526 174.600 0.025 0.000 1.090 45 S CA -0.333 57.889 58.200 0.036 0.000 1.264 45 S CB 1.335 64.549 63.200 0.022 0.000 1.393 45 S HN 0.821 nan 8.310 nan 0.000 0.757 46 K N 0.000 120.408 120.400 0.013 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.293 56.287 0.010 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543