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 3i22_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.760 123.162 120.400 0.005 0.000 2.440 2 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 2 K C -0.639 175.969 176.600 0.013 0.000 1.082 2 K CA 0.315 56.604 56.287 0.003 0.000 1.135 2 K CB 0.369 32.867 32.500 -0.002 0.000 0.864 2 K HN 0.516 nan 8.250 nan 0.000 0.479 3 R N 1.805 122.318 120.500 0.022 0.000 2.560 3 R HA 0.032 4.372 4.340 -0.000 0.000 0.270 3 R C 1.257 177.594 176.300 0.062 0.000 1.074 3 R CA 0.195 56.322 56.100 0.045 0.000 1.140 3 R CB 0.924 31.262 30.300 0.062 0.000 1.073 3 R HN 0.814 nan 8.270 nan 0.000 0.527 4 T N -1.561 113.041 114.554 0.080 0.000 3.139 4 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 4 T C 0.635 175.439 174.700 0.173 0.000 1.164 4 T CA 0.684 62.839 62.100 0.092 0.000 1.075 4 T CB -0.293 68.618 68.868 0.073 0.000 0.904 4 T HN 0.454 nan 8.240 nan 0.000 0.540 5 F N 1.725 121.667 119.950 -0.013 0.000 2.460 5 F HA 0.477 5.004 4.527 0.000 0.000 0.341 5 F C -0.843 174.948 175.800 -0.015 0.000 1.130 5 F CA -1.136 56.854 58.000 -0.017 0.000 0.962 5 F CB 1.340 40.328 39.000 -0.019 0.000 1.171 5 F HN -0.151 nan 8.300 nan 0.000 0.436 6 Q N 7.997 127.548 119.800 -0.416 0.000 2.695 6 Q HA 0.270 4.610 4.340 -0.000 0.000 0.246 6 Q C -2.384 173.324 176.000 -0.487 0.000 0.961 6 Q CA -1.774 53.792 55.803 -0.395 0.000 0.708 6 Q CB 1.459 30.095 28.738 -0.170 0.000 1.282 6 Q HN 0.528 nan 8.270 nan 0.000 0.482 7 P HA 0.041 nan 4.420 nan 0.000 0.266 7 P C -0.663 176.497 177.300 -0.233 0.000 1.193 7 P CA 0.220 63.011 63.100 -0.516 0.000 0.770 7 P CB 0.593 32.051 31.700 -0.402 0.000 0.836 8 S N -0.090 115.527 115.700 -0.138 0.000 2.277 8 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 8 S C 0.270 174.853 174.600 -0.028 0.000 0.893 8 S CA -0.729 57.429 58.200 -0.070 0.000 1.044 8 S CB 0.231 63.394 63.200 -0.061 0.000 1.252 8 S HN 0.255 nan 8.310 nan 0.000 0.393 9 V N 3.591 123.497 119.914 -0.014 0.000 2.392 9 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 9 V C 2.000 178.106 176.094 0.020 0.000 1.059 9 V CA 2.316 64.622 62.300 0.010 0.000 1.051 9 V CB -0.472 31.358 31.823 0.012 0.000 0.658 9 V HN 0.877 nan 8.190 nan 0.000 0.455 10 L N -0.220 121.011 121.223 0.013 0.000 2.012 10 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 10 L C 2.571 179.458 176.870 0.028 0.000 1.073 10 L CA 2.622 57.473 54.840 0.019 0.000 0.748 10 L CB -0.359 41.707 42.059 0.011 0.000 0.891 10 L HN 0.389 nan 8.230 nan 0.000 0.431 11 K N -0.362 120.052 120.400 0.024 0.000 2.005 11 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 11 K C 2.356 178.990 176.600 0.057 0.000 1.044 11 K CA 0.901 57.210 56.287 0.037 0.000 0.942 11 K CB -0.293 32.222 32.500 0.025 0.000 0.727 11 K HN 0.090 nan 8.250 nan 0.000 0.439 12 R N 0.860 121.385 120.500 0.041 0.000 2.165 12 R HA -0.260 4.080 4.340 -0.000 0.000 0.254 12 R C 2.016 178.364 176.300 0.081 0.000 1.153 12 R CA 2.153 58.279 56.100 0.044 0.000 0.971 12 R CB -0.493 29.833 30.300 0.045 0.000 0.878 12 R HN 0.369 nan 8.270 nan 0.000 0.449 13 N N 0.579 119.326 118.700 0.078 0.000 2.173 13 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 13 N C 1.806 177.377 175.510 0.102 0.000 1.025 13 N CA 0.993 54.099 53.050 0.093 0.000 0.852 13 N CB -0.180 38.349 38.487 0.070 0.000 0.998 13 N HN 0.258 nan 8.380 nan 0.000 0.427 14 R N -0.079 120.469 120.500 0.081 0.000 2.200 14 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 14 R C 0.641 176.982 176.300 0.069 0.000 1.127 14 R CA 1.048 57.186 56.100 0.064 0.000 0.989 14 R CB 0.065 30.393 30.300 0.046 0.000 0.869 14 R HN 0.084 nan 8.270 nan 0.000 0.459 15 S N -1.558 114.217 115.700 0.126 0.000 2.663 15 S HA 0.148 4.618 4.470 -0.000 0.000 0.243 15 S C -0.550 174.092 174.600 0.069 0.000 1.009 15 S CA -0.381 57.885 58.200 0.111 0.000 0.988 15 S CB 0.586 63.878 63.200 0.153 0.000 0.896 15 S HN 0.401 nan 8.310 nan 0.000 0.502 16 H N -0.672 118.413 119.070 0.026 0.000 3.943 16 H HA 0.275 4.831 4.556 -0.000 0.000 0.265 16 H C 1.189 176.543 175.328 0.044 0.000 1.133 16 H CA 0.001 56.067 56.048 0.031 0.000 1.188 16 H CB -0.071 29.714 29.762 0.039 0.000 1.486 16 H HN 0.328 nan 8.280 nan 0.000 0.795 17 G N -0.348 108.541 108.800 0.148 0.000 2.699 17 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.246 17 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.246 17 G C 0.852 175.832 174.900 0.132 0.000 1.219 17 G CA -0.105 45.079 45.100 0.140 0.000 0.866 17 G HN 0.309 nan 8.290 nan 0.000 0.572 18 F N 0.301 120.268 119.950 0.028 0.000 2.069 18 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 18 F C 2.943 178.748 175.800 0.009 0.000 1.113 18 F CA 1.846 59.855 58.000 0.016 0.000 1.214 18 F CB 0.056 39.065 39.000 0.015 0.000 0.978 18 F HN 0.400 nan 8.300 nan 0.000 0.474 19 R N 0.112 120.620 120.500 0.014 0.000 2.105 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 19 R C 2.268 178.475 176.300 -0.154 0.000 1.135 19 R CA 1.277 57.319 56.100 -0.096 0.000 0.967 19 R CB -0.752 29.570 30.300 0.036 0.000 0.861 19 R HN 0.427 nan 8.270 nan 0.000 0.442 20 A N 0.455 123.216 122.820 -0.097 0.000 2.123 20 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 20 A C 2.010 179.508 177.584 -0.143 0.000 1.152 20 A CA 0.614 52.593 52.037 -0.096 0.000 0.728 20 A CB -0.151 18.817 19.000 -0.052 0.000 0.814 20 A HN 0.178 nan 8.150 nan 0.000 0.464 21 R N -0.769 119.617 120.500 -0.191 0.000 2.127 21 R HA 0.145 4.485 4.340 -0.000 0.000 0.217 21 R C 1.924 178.069 176.300 -0.258 0.000 1.074 21 R CA 1.240 57.224 56.100 -0.193 0.000 0.991 21 R CB -0.201 30.017 30.300 -0.137 0.000 0.895 21 R HN 0.487 nan 8.270 nan 0.000 0.450 22 M N -0.231 119.116 119.600 -0.422 0.000 2.502 22 M HA 0.233 4.713 4.480 -0.000 0.000 0.243 22 M C -0.158 176.004 176.300 -0.231 0.000 1.130 22 M CA 0.492 55.551 55.300 -0.402 0.000 1.055 22 M CB 0.547 32.717 32.600 -0.717 0.000 1.457 22 M HN 0.125 nan 8.290 nan 0.000 0.488 23 A N 1.480 124.187 122.820 -0.189 0.000 3.157 23 A HA 0.472 4.792 4.320 -0.000 0.000 0.276 23 A C -0.080 177.449 177.584 -0.092 0.000 1.524 23 A CA 0.004 51.970 52.037 -0.118 0.000 1.236 23 A CB -0.442 18.500 19.000 -0.097 0.000 1.173 23 A HN 0.459 nan 8.150 nan 0.000 0.595 24 T N -0.647 113.856 114.554 -0.086 0.000 3.714 24 T HA 0.057 4.407 4.350 -0.000 0.000 0.443 24 T C -0.021 174.643 174.700 -0.059 0.000 1.427 24 T CA -0.387 61.673 62.100 -0.066 0.000 1.098 24 T CB 0.370 69.197 68.868 -0.069 0.000 1.430 24 T HN 0.439 nan 8.240 nan 0.000 0.447 25 K N 3.163 123.536 120.400 -0.044 0.000 2.487 25 K HA 0.207 4.527 4.320 -0.000 0.000 0.192 25 K C 1.410 177.992 176.600 -0.031 0.000 1.027 25 K CA 0.654 56.919 56.287 -0.036 0.000 1.054 25 K CB 0.006 32.490 32.500 -0.027 0.000 0.824 25 K HN 0.607 nan 8.250 nan 0.000 0.510 26 N N -1.431 117.249 118.700 -0.034 0.000 2.294 26 N HA 0.024 4.764 4.740 -0.000 0.000 0.186 26 N C 1.249 176.738 175.510 -0.035 0.000 1.107 26 N CA 0.073 53.106 53.050 -0.030 0.000 0.884 26 N CB 0.624 39.095 38.487 -0.027 0.000 1.030 26 N HN 0.199 nan 8.380 nan 0.000 0.482 27 G N 1.160 109.932 108.800 -0.047 0.000 2.662 27 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.207 27 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.207 27 G C 1.371 176.236 174.900 -0.058 0.000 1.154 27 G CA -0.036 45.031 45.100 -0.056 0.000 0.837 27 G HN 0.198 nan 8.290 nan 0.000 0.580 28 R N 0.570 121.026 120.500 -0.073 0.000 2.117 28 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 28 R C 2.183 178.463 176.300 -0.035 0.000 1.143 28 R CA 1.978 58.032 56.100 -0.076 0.000 0.968 28 R CB -0.765 29.481 30.300 -0.090 0.000 0.863 28 R HN 0.417 nan 8.270 nan 0.000 0.444 29 Q N 0.718 120.501 119.800 -0.029 0.000 2.458 29 Q HA -0.140 4.200 4.340 -0.000 0.000 0.215 29 Q C 1.684 177.680 176.000 -0.007 0.000 0.989 29 Q CA 1.499 57.293 55.803 -0.014 0.000 0.895 29 Q CB 0.091 28.820 28.738 -0.016 0.000 0.934 29 Q HN 0.414 nan 8.270 nan 0.000 0.475 30 V N 0.178 120.086 119.914 -0.009 0.000 2.488 30 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 30 V C 1.845 177.948 176.094 0.016 0.000 1.046 30 V CA 0.982 63.282 62.300 0.001 0.000 1.053 30 V CB -0.186 31.635 31.823 -0.004 0.000 0.679 30 V HN 0.384 nan 8.190 nan 0.000 0.458 31 L N 0.255 121.492 121.223 0.023 0.000 2.700 31 L HA -0.028 4.312 4.340 -0.000 0.000 0.240 31 L C 2.175 179.070 176.870 0.041 0.000 1.162 31 L CA 0.711 55.581 54.840 0.050 0.000 0.874 31 L CB -0.592 41.518 42.059 0.084 0.000 1.001 31 L HN 0.345 nan 8.230 nan 0.000 0.447 32 A N 0.133 122.967 122.820 0.024 0.000 1.942 32 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 32 A C 2.268 179.862 177.584 0.017 0.000 1.214 32 A CA 0.259 52.307 52.037 0.020 0.000 0.686 32 A CB -0.030 18.977 19.000 0.012 0.000 0.871 32 A HN 0.278 nan 8.150 nan 0.000 0.460 33 R N -0.294 120.215 120.500 0.014 0.000 2.236 33 R HA 0.139 4.479 4.340 -0.000 0.000 0.208 33 R C 2.102 178.412 176.300 0.016 0.000 1.036 33 R CA 0.539 56.647 56.100 0.013 0.000 1.001 33 R CB -0.134 30.172 30.300 0.010 0.000 0.896 33 R HN 0.248 nan 8.270 nan 0.000 0.464 34 R N 0.637 121.151 120.500 0.023 0.000 2.066 34 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 34 R C 1.903 178.218 176.300 0.026 0.000 1.131 34 R CA 1.455 57.572 56.100 0.028 0.000 0.955 34 R CB -0.145 30.180 30.300 0.043 0.000 0.851 34 R HN 0.204 nan 8.270 nan 0.000 0.432 35 R N -0.194 120.322 120.500 0.027 0.000 2.240 35 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 35 R C 1.992 178.301 176.300 0.016 0.000 1.011 35 R CA 0.696 56.809 56.100 0.023 0.000 1.007 35 R CB 0.026 30.343 30.300 0.027 0.000 0.911 35 R HN 0.131 nan 8.270 nan 0.000 0.468 36 A N 0.936 123.765 122.820 0.015 0.000 2.066 36 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 36 A C 1.740 179.329 177.584 0.009 0.000 1.157 36 A CA 1.093 53.136 52.037 0.011 0.000 0.670 36 A CB -0.010 18.996 19.000 0.010 0.000 0.804 36 A HN 0.107 nan 8.150 nan 0.000 0.453 37 K N -1.731 118.676 120.400 0.010 0.000 2.393 37 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 37 K C 1.510 178.115 176.600 0.008 0.000 1.026 37 K CA 0.513 56.805 56.287 0.009 0.000 1.064 37 K CB 0.052 32.558 32.500 0.009 0.000 0.833 37 K HN 0.527 nan 8.250 nan 0.000 0.521 38 G N 2.023 110.829 108.800 0.010 0.000 5.431 38 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.322 38 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.322 38 G C -0.130 174.775 174.900 0.009 0.000 1.370 38 G CA 0.616 45.720 45.100 0.008 0.000 0.963 38 G HN 0.373 nan 8.290 nan 0.000 0.797 39 R N -0.480 120.024 120.500 0.006 0.000 1.558 39 R HA 0.101 4.441 4.340 -0.000 0.000 0.397 39 R C 1.402 177.704 176.300 0.003 0.000 1.289 39 R CA 1.765 57.869 56.100 0.006 0.000 1.129 39 R CB -1.144 29.163 30.300 0.012 0.000 3.317 39 R HN 2.208 nan 8.270 nan 0.000 0.487 40 A N 5.593 128.413 122.820 -0.000 0.000 1.885 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 40 A C 0.654 178.234 177.584 -0.006 0.000 1.255 40 A CA 1.929 53.963 52.037 -0.005 0.000 0.692 40 A CB -0.285 18.712 19.000 -0.005 0.000 0.842 40 A HN 0.713 nan 8.150 nan 0.000 0.465 41 R N 0.054 120.552 120.500 -0.003 0.000 2.429 41 R HA 0.268 4.608 4.340 -0.000 0.000 0.302 41 R C 0.540 176.845 176.300 0.009 0.000 1.268 41 R CA -0.380 55.719 56.100 -0.002 0.000 1.090 41 R CB 0.156 30.457 30.300 0.001 0.000 1.102 41 R HN 0.432 nan 8.270 nan 0.000 0.522 42 L N 1.539 122.767 121.223 0.008 0.000 2.265 42 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 42 L C 1.343 178.248 176.870 0.058 0.000 1.117 42 L CA 1.946 56.803 54.840 0.030 0.000 0.782 42 L CB 0.187 42.263 42.059 0.029 0.000 0.914 42 L HN 0.636 nan 8.230 nan 0.000 0.441 43 T N -2.665 111.923 114.554 0.057 0.000 3.781 43 T HA 0.035 4.385 4.350 -0.000 0.000 0.313 43 T C 0.286 175.031 174.700 0.076 0.000 0.881 43 T CA 0.468 62.623 62.100 0.091 0.000 0.935 43 T CB -0.590 68.377 68.868 0.165 0.000 1.187 43 T HN 0.305 nan 8.240 nan 0.000 0.663 44 V N 1.790 121.729 119.914 0.043 0.000 5.176 44 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 44 V C 0.989 177.113 176.094 0.050 0.000 0.665 44 V CA 1.548 63.869 62.300 0.034 0.000 0.654 44 V CB -3.327 28.514 31.823 0.030 0.000 0.440 44 V HN 0.743 nan 8.190 nan 0.000 0.806 45 S N -2.742 112.992 115.700 0.058 0.000 2.650 45 S HA 0.323 4.793 4.470 -0.000 0.000 0.219 45 S C 0.572 175.202 174.600 0.049 0.000 0.960 45 S CA 0.311 58.558 58.200 0.078 0.000 0.925 45 S CB 0.319 63.596 63.200 0.128 0.000 0.775 45 S HN 0.823 nan 8.310 nan 0.000 0.525 46 K N 0.000 120.416 120.400 0.027 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.296 56.287 0.015 0.000 0.838 46 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543