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 2gyc_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 K N -0.186 120.212 120.400 -0.004 0.000 2.355 2 K HA 0.471 4.791 4.320 0.000 0.000 0.270 2 K C 0.535 177.132 176.600 -0.005 0.000 1.003 2 K CA 0.945 57.229 56.287 -0.005 0.000 0.957 2 K CB 0.570 33.066 32.500 -0.007 0.000 0.939 2 K HN 1.582 nan 8.250 nan 0.000 0.482 3 G N 1.315 110.112 108.800 -0.005 0.000 2.470 3 G HA2 -0.004 3.956 3.960 0.000 0.000 0.145 3 G HA3 -0.004 3.956 3.960 0.000 0.000 0.145 3 G C -1.657 173.240 174.900 -0.004 0.000 1.223 3 G CA -0.768 44.330 45.100 -0.004 0.000 1.058 3 G HN 0.469 nan 8.290 nan 0.000 0.469 4 I N 2.302 122.870 120.570 -0.003 0.000 2.318 4 I HA 0.658 4.828 4.170 0.000 0.000 0.285 4 I C -0.005 176.111 176.117 -0.002 0.000 1.127 4 I CA -0.993 60.305 61.300 -0.003 0.000 1.243 4 I CB -0.618 37.380 38.000 -0.002 0.000 1.498 4 I HN 0.389 nan 8.210 nan 0.000 0.535 5 R N 3.901 124.400 120.500 -0.002 0.000 2.808 5 R HA 0.398 4.738 4.340 0.000 0.000 0.272 5 R C 0.786 177.085 176.300 -0.002 0.000 0.995 5 R CA -0.772 55.327 56.100 -0.002 0.000 0.917 5 R CB 1.225 31.524 30.300 -0.001 0.000 1.217 5 R HN 0.281 nan 8.270 nan 0.000 0.471 6 E N 1.821 122.021 120.200 -0.000 0.000 2.000 6 E HA -0.135 4.215 4.350 0.000 0.000 0.199 6 E C 0.341 176.940 176.600 -0.001 0.000 1.011 6 E CA 1.467 57.867 56.400 0.000 0.000 0.836 6 E CB -0.235 29.465 29.700 0.001 0.000 0.778 6 E HN 0.393 nan 8.360 nan 0.000 0.462 7 K N 1.939 122.339 120.400 -0.000 0.000 2.527 7 K HA 0.077 4.397 4.320 0.000 0.000 0.278 7 K C 0.067 176.665 176.600 -0.004 0.000 0.981 7 K CA 0.022 56.308 56.287 -0.001 0.000 1.009 7 K CB 0.677 33.177 32.500 0.000 0.000 0.895 7 K HN 0.108 nan 8.250 nan 0.000 0.493 8 I N 1.491 122.058 120.570 -0.006 0.000 2.644 8 I HA 0.188 4.358 4.170 0.000 0.000 0.291 8 I C -1.346 174.762 176.117 -0.015 0.000 1.180 8 I CA -0.805 60.489 61.300 -0.010 0.000 1.040 8 I CB 1.797 39.790 38.000 -0.012 0.000 1.255 8 I HN 0.749 nan 8.210 nan 0.000 0.422 9 K N 8.352 128.742 120.400 -0.017 0.000 2.234 9 K HA 0.669 4.989 4.320 0.000 0.000 0.282 9 K C -1.392 175.188 176.600 -0.033 0.000 1.039 9 K CA -0.335 55.939 56.287 -0.022 0.000 0.928 9 K CB 1.018 33.508 32.500 -0.017 0.000 1.039 9 K HN 0.757 nan 8.250 nan 0.000 0.470 10 L N -0.183 121.014 121.223 -0.043 0.000 2.588 10 L HA 0.447 4.787 4.340 0.000 0.000 0.263 10 L C -0.353 176.472 176.870 -0.075 0.000 0.935 10 L CA -1.389 53.416 54.840 -0.058 0.000 0.891 10 L CB 1.606 43.632 42.059 -0.054 0.000 1.318 10 L HN 0.389 nan 8.230 nan 0.000 0.409 11 V N 0.014 119.874 119.914 -0.089 0.000 2.834 11 V HA 0.599 4.719 4.120 0.000 0.000 0.301 11 V C 0.805 176.840 176.094 -0.098 0.000 1.066 11 V CA 0.037 62.279 62.300 -0.096 0.000 1.052 11 V CB 1.163 32.923 31.823 -0.104 0.000 1.021 11 V HN 0.935 nan 8.190 nan 0.000 0.480 12 S N 1.633 117.289 115.700 -0.074 0.000 2.596 12 S HA 0.461 4.931 4.470 0.000 0.000 0.262 12 S C 0.511 175.186 174.600 0.125 0.000 1.218 12 S CA 0.132 58.303 58.200 -0.048 0.000 0.998 12 S CB 0.822 63.937 63.200 -0.142 0.000 1.060 12 S HN 1.307 nan 8.310 nan 0.000 0.552 13 S N -0.630 115.176 115.700 0.175 0.000 2.777 13 S HA 0.392 4.862 4.470 0.000 0.000 0.140 13 S C 0.361 175.025 174.600 0.107 0.000 1.233 13 S CA -0.064 58.358 58.200 0.370 0.000 1.157 13 S CB -0.399 62.960 63.200 0.265 0.000 1.600 13 S HN 0.758 nan 8.310 nan 0.000 0.432 14 A N 1.451 124.283 122.820 0.020 0.000 2.084 14 A HA 0.389 4.709 4.320 0.000 0.000 0.221 14 A C 1.895 179.411 177.584 -0.113 0.000 1.161 14 A CA 2.039 54.044 52.037 -0.053 0.000 0.653 14 A CB -0.913 18.047 19.000 -0.067 0.000 0.802 14 A HN 2.001 nan 8.150 nan 0.000 0.457 15 G N -2.719 105.982 108.800 -0.165 0.000 3.626 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.241 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.241 15 G C 1.245 175.998 174.900 -0.245 0.000 1.824 15 G CA 0.872 45.882 45.100 -0.150 0.000 1.511 15 G HN 0.914 nan 8.290 nan 0.000 0.600 16 T N 1.905 116.319 114.554 -0.233 0.000 3.044 16 T HA 0.479 4.829 4.350 0.000 0.000 0.250 16 T C 1.491 175.964 174.700 -0.378 0.000 1.081 16 T CA 1.606 63.554 62.100 -0.254 0.000 1.040 16 T CB -0.727 68.039 68.868 -0.170 0.000 0.962 16 T HN 1.339 nan 8.240 nan 0.000 0.506 17 G N -0.193 108.371 108.800 -0.394 0.000 2.631 17 G HA2 0.150 4.110 3.960 0.000 0.000 0.271 17 G HA3 0.150 4.110 3.960 0.000 0.000 0.271 17 G C -0.044 174.498 174.900 -0.597 0.000 1.302 17 G CA -0.417 44.424 45.100 -0.431 0.000 1.002 17 G HN 0.535 nan 8.290 nan 0.000 0.519 18 H N 0.122 119.077 119.070 -0.191 0.000 2.605 18 H HA 0.210 4.766 4.556 0.000 0.000 0.308 18 H C 0.625 175.979 175.328 0.044 0.000 1.080 18 H CA -0.454 55.522 56.048 -0.120 0.000 1.119 18 H CB -0.649 29.110 29.762 -0.006 0.000 1.479 18 H HN 0.396 nan 8.280 nan 0.000 0.537 19 F N -0.296 119.737 119.950 0.138 0.000 2.169 19 F HA -0.376 4.151 4.527 0.000 0.000 0.314 19 F C 0.496 176.429 175.800 0.221 0.000 0.318 19 F CA 1.409 59.483 58.000 0.122 0.000 0.904 19 F CB -1.293 37.766 39.000 0.099 0.000 4.078 19 F HN 0.344 nan 8.300 nan 0.000 0.173 20 Y N 0.310 120.784 120.300 0.291 0.000 2.788 20 Y HA 0.144 4.694 4.550 -0.000 0.000 0.050 20 Y C -0.546 175.425 175.900 0.117 0.000 1.997 20 Y CA 0.468 58.662 58.100 0.156 0.000 1.194 20 Y CB -1.143 37.402 38.460 0.142 0.000 1.860 20 Y HN 0.854 nan 8.280 nan 0.000 0.294 21 T N 5.126 119.496 114.554 -0.306 0.000 3.709 21 T HA 0.390 4.740 4.350 0.000 0.000 0.378 21 T C -0.797 173.766 174.700 -0.228 0.000 1.352 21 T CA -0.338 61.562 62.100 -0.334 0.000 1.144 21 T CB 1.483 70.207 68.868 -0.241 0.000 1.289 21 T HN 0.512 nan 8.240 nan 0.000 0.476 22 T N 3.360 117.794 114.554 -0.201 0.000 2.772 22 T HA 0.690 5.040 4.350 0.000 0.000 0.288 22 T C -0.525 174.142 174.700 -0.055 0.000 0.994 22 T CA -0.515 61.523 62.100 -0.103 0.000 0.951 22 T CB 0.996 69.821 68.868 -0.072 0.000 0.933 22 T HN 0.608 nan 8.240 nan 0.000 0.447 23 T N 3.852 118.376 114.554 -0.049 0.000 3.548 23 T HA 0.333 4.683 4.350 0.000 0.000 0.329 23 T C -0.432 174.256 174.700 -0.019 0.000 0.960 23 T CA -1.259 60.829 62.100 -0.019 0.000 1.041 23 T CB 1.171 70.028 68.868 -0.017 0.000 1.065 23 T HN 0.516 nan 8.240 nan 0.000 0.459 24 K N 2.427 122.823 120.400 -0.006 0.000 2.102 24 K HA 0.675 4.995 4.320 0.000 0.000 0.244 24 K C -0.296 176.304 176.600 0.000 0.000 1.021 24 K CA -0.690 55.593 56.287 -0.006 0.000 0.913 24 K CB 0.490 32.988 32.500 -0.002 0.000 1.062 24 K HN 0.313 nan 8.250 nan 0.000 0.485 25 N N 1.136 119.835 118.700 -0.001 0.000 2.542 25 N HA 0.078 4.818 4.740 0.000 0.000 0.288 25 N C -0.951 174.559 175.510 0.002 0.000 1.115 25 N CA -0.795 52.257 53.050 0.003 0.000 0.924 25 N CB 1.650 40.139 38.487 0.002 0.000 1.526 25 N HN 0.718 nan 8.380 nan 0.000 0.515 26 K N 1.602 122.004 120.400 0.004 0.000 2.343 26 K HA 0.208 4.528 4.320 0.000 0.000 0.250 26 K C 0.637 177.239 176.600 0.002 0.000 1.087 26 K CA 0.098 56.387 56.287 0.003 0.000 0.853 26 K CB 0.779 33.282 32.500 0.004 0.000 1.133 26 K HN 0.252 nan 8.250 nan 0.000 0.509 27 R N -0.516 119.985 120.500 0.002 0.000 2.265 27 R HA 0.050 4.390 4.340 0.000 0.000 0.194 27 R C 0.307 176.609 176.300 0.003 0.000 0.931 27 R CA 0.239 56.340 56.100 0.002 0.000 1.032 27 R CB -0.624 29.677 30.300 0.001 0.000 0.980 27 R HN 0.790 nan 8.270 nan 0.000 0.497 28 T N 1.966 116.523 114.554 0.004 0.000 2.867 28 T HA 0.061 4.411 4.350 0.000 0.000 0.297 28 T C -0.034 174.670 174.700 0.006 0.000 0.989 28 T CA -0.283 61.820 62.100 0.005 0.000 1.159 28 T CB 0.298 69.169 68.868 0.005 0.000 0.928 28 T HN -0.106 nan 8.240 nan 0.000 0.538 29 K N 5.497 125.901 120.400 0.006 0.000 2.508 29 K HA 0.181 4.501 4.320 0.000 0.000 0.273 29 K C -1.960 174.646 176.600 0.010 0.000 0.964 29 K CA -0.722 55.569 56.287 0.008 0.000 0.948 29 K CB -0.382 32.122 32.500 0.007 0.000 0.917 29 K HN 0.484 nan 8.250 nan 0.000 0.512 30 P HA 0.029 nan 4.420 nan 0.000 0.273 30 P C 0.195 177.503 177.300 0.012 0.000 1.250 30 P CA -0.345 62.764 63.100 0.014 0.000 0.793 30 P CB 0.679 32.391 31.700 0.019 0.000 1.011 31 E N 0.805 121.011 120.200 0.011 0.000 2.225 31 E HA 0.030 4.380 4.350 0.000 0.000 0.202 31 E C 0.328 176.934 176.600 0.009 0.000 0.987 31 E CA 0.336 56.741 56.400 0.008 0.000 1.010 31 E CB -0.396 29.307 29.700 0.004 0.000 1.464 31 E HN 0.078 nan 8.360 nan 0.000 0.508 32 K N 1.985 122.389 120.400 0.008 0.000 2.081 32 K HA 0.101 4.421 4.320 0.000 0.000 0.230 32 K C -0.870 175.740 176.600 0.018 0.000 1.199 32 K CA 0.136 56.428 56.287 0.007 0.000 1.130 32 K CB -0.861 31.640 32.500 0.002 0.000 1.386 32 K HN 0.049 nan 8.250 nan 0.000 0.280 33 L N 3.285 124.524 121.223 0.027 0.000 2.811 33 L HA 0.170 4.510 4.340 0.000 0.000 0.251 33 L C -0.362 176.546 176.870 0.063 0.000 0.971 33 L CA -0.165 54.706 54.840 0.052 0.000 0.990 33 L CB 0.861 42.949 42.059 0.049 0.000 1.320 33 L HN 0.460 nan 8.230 nan 0.000 0.473 34 E N 3.244 123.493 120.200 0.083 0.000 2.831 34 E HA 0.079 4.429 4.350 0.000 0.000 0.380 34 E C 0.584 177.251 176.600 0.112 0.000 0.805 34 E CA 1.129 57.581 56.400 0.086 0.000 2.277 34 E CB 0.278 30.038 29.700 0.101 0.000 1.035 34 E HN 0.488 nan 8.360 nan 0.000 0.559 35 L N -1.254 120.076 121.223 0.177 0.000 2.861 35 L HA 0.426 4.766 4.340 0.000 0.000 0.222 35 L C 0.135 176.979 176.870 -0.045 0.000 1.746 35 L CA -0.280 54.624 54.840 0.107 0.000 2.627 35 L CB -1.056 41.084 42.059 0.135 0.000 2.451 35 L HN 0.437 nan 8.230 nan 0.000 0.709 36 K N 0.165 120.414 120.400 -0.252 0.000 2.315 36 K HA 0.286 4.606 4.320 0.000 0.000 0.264 36 K C -1.008 175.203 176.600 -0.647 0.000 0.928 36 K CA -0.765 54.957 56.287 -0.941 0.000 0.768 36 K CB 0.640 32.899 32.500 -0.401 0.000 1.477 36 K HN 0.118 nan 8.250 nan 0.000 0.363 37 K N 0.236 120.355 120.400 -0.468 0.000 2.543 37 K HA 0.064 4.384 4.320 0.000 0.000 0.279 37 K C -0.704 176.018 176.600 0.203 0.000 1.001 37 K CA 0.805 57.087 56.287 -0.010 0.000 1.088 37 K CB -0.220 32.328 32.500 0.079 0.000 0.863 37 K HN 0.261 nan 8.250 nan 0.000 0.488 38 F N 0.466 120.426 119.950 0.017 0.000 2.650 38 F HA 0.189 4.716 4.527 0.000 0.000 0.320 38 F C -0.294 175.533 175.800 0.044 0.000 1.091 38 F CA -1.145 56.874 58.000 0.031 0.000 0.962 38 F CB 1.941 40.970 39.000 0.049 0.000 1.363 38 F HN 0.462 nan 8.300 nan 0.000 0.482 39 D N 1.600 122.107 120.400 0.178 0.000 2.513 39 D HA 0.424 5.064 4.640 0.000 0.000 0.295 39 D C -2.579 173.805 176.300 0.140 0.000 1.202 39 D CA -1.391 52.683 54.000 0.124 0.000 0.849 39 D CB 0.410 41.248 40.800 0.062 0.000 1.116 39 D HN 0.056 nan 8.370 nan 0.000 0.502 40 P HA 0.051 nan 4.420 nan 0.000 0.272 40 P C -0.305 177.070 177.300 0.125 0.000 1.254 40 P CA -0.592 62.605 63.100 0.162 0.000 0.795 40 P CB 0.670 32.448 31.700 0.131 0.000 1.022 41 V N 1.358 121.362 119.914 0.149 0.000 2.304 41 V HA 0.180 4.300 4.120 0.000 0.000 0.239 41 V C 0.646 176.801 176.094 0.101 0.000 1.201 41 V CA 0.889 63.263 62.300 0.123 0.000 1.254 41 V CB -1.108 30.796 31.823 0.135 0.000 1.335 41 V HN 0.407 nan 8.190 nan 0.000 0.491 42 V N 4.176 124.125 119.914 0.059 0.000 3.336 42 V HA 0.429 4.549 4.120 0.000 0.000 0.312 42 V C -0.588 175.516 176.094 0.016 0.000 1.794 42 V CA -1.046 61.266 62.300 0.019 0.000 0.948 42 V CB 1.802 33.595 31.823 -0.050 0.000 0.974 42 V HN 0.572 nan 8.190 nan 0.000 0.485 43 R N 1.667 122.165 120.500 -0.004 0.000 2.817 43 R HA 0.254 4.594 4.340 0.000 0.000 0.264 43 R C -0.165 176.154 176.300 0.030 0.000 1.009 43 R CA 0.228 56.333 56.100 0.009 0.000 1.133 43 R CB -0.068 30.228 30.300 -0.005 0.000 1.013 43 R HN 0.550 nan 8.270 nan 0.000 0.453 44 Q N 1.801 121.630 119.800 0.048 0.000 2.352 44 Q HA 0.061 4.402 4.340 0.000 0.000 0.260 44 Q C -0.437 175.647 176.000 0.140 0.000 0.976 44 Q CA -0.073 55.778 55.803 0.080 0.000 0.881 44 Q CB 0.540 29.320 28.738 0.070 0.000 1.235 44 Q HN 0.625 nan 8.270 nan 0.000 0.419 45 H N -0.654 118.433 119.070 0.029 0.000 3.025 45 H HA -0.158 4.398 4.556 0.000 0.000 0.306 45 H C -1.788 173.571 175.328 0.053 0.000 0.903 45 H CA 0.247 56.319 56.048 0.040 0.000 0.966 45 H CB -0.941 28.838 29.762 0.028 0.000 1.577 45 H HN 0.265 nan 8.280 nan 0.000 0.333 46 V N 6.238 126.055 119.914 -0.161 0.000 3.001 46 V HA 0.397 4.517 4.120 0.000 0.000 0.314 46 V C 1.337 177.366 176.094 -0.108 0.000 1.099 46 V CA -0.742 61.468 62.300 -0.150 0.000 0.989 46 V CB 2.025 33.817 31.823 -0.053 0.000 1.040 46 V HN 0.621 nan 8.190 nan 0.000 0.434 47 I N 1.745 122.268 120.570 -0.079 0.000 3.205 47 I HA -0.030 4.140 4.170 0.000 0.000 0.287 47 I C 0.567 176.753 176.117 0.114 0.000 1.266 47 I CA 0.688 61.991 61.300 0.004 0.000 1.378 47 I CB -0.032 37.912 38.000 -0.093 0.000 1.347 47 I HN 0.855 nan 8.210 nan 0.000 0.603 48 Y N 0.985 121.269 120.300 -0.026 0.000 2.603 48 Y HA 0.528 5.078 4.550 -0.000 0.000 0.165 48 Y C -0.351 175.512 175.900 -0.062 0.000 1.186 48 Y CA -1.865 56.209 58.100 -0.043 0.000 1.600 48 Y CB -0.368 38.090 38.460 -0.002 0.000 1.092 48 Y HN 0.353 nan 8.280 nan 0.000 0.430 49 K N 0.431 120.755 120.400 -0.127 0.000 5.905 49 K HA -0.137 4.183 4.320 0.000 0.000 0.743 49 K C -0.546 176.010 176.600 -0.073 0.000 1.570 49 K CA 0.574 56.768 56.287 -0.156 0.000 1.628 49 K CB -0.857 31.490 32.500 -0.255 0.000 2.100 49 K HN 0.608 nan 8.250 nan 0.000 0.325 50 E N 0.522 120.688 120.200 -0.057 0.000 2.371 50 E HA 0.064 4.414 4.350 0.000 0.000 0.194 50 E C 0.844 177.402 176.600 -0.069 0.000 1.012 50 E CA 0.881 57.224 56.400 -0.095 0.000 0.860 50 E CB 0.338 29.968 29.700 -0.117 0.000 0.811 50 E HN 0.623 nan 8.360 nan 0.000 0.502 51 A N 1.011 123.800 122.820 -0.052 0.000 2.406 51 A HA 0.378 4.698 4.320 0.000 0.000 0.243 51 A C 0.409 177.957 177.584 -0.060 0.000 1.082 51 A CA 0.191 52.200 52.037 -0.048 0.000 0.786 51 A CB 0.366 19.344 19.000 -0.037 0.000 1.029 51 A HN 0.089 nan 8.150 nan 0.000 0.495 52 K N 0.000 120.365 120.400 -0.059 0.000 2.780 52 K HA 0.000 4.320 4.320 0.000 0.000 0.191 52 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 52 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543