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 1voy_1_6 DATA FIRST_RESID 2 DATA SEQUENCE KVRSSVKKMC DNCKVVRRHG RVLVICSNVK HKQRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 3 V N 1.071 120.979 119.914 -0.010 0.000 3.511 3 V HA -0.222 3.898 4.120 0.000 0.000 0.502 3 V C -0.066 176.022 176.094 -0.010 0.000 0.682 3 V CA 0.974 63.268 62.300 -0.010 0.000 2.051 3 V CB -0.489 31.326 31.823 -0.013 0.000 2.482 3 V HN 1.031 nan 8.190 nan 0.000 0.508 4 R N 2.232 122.727 120.500 -0.008 0.000 2.681 4 R HA 0.648 4.988 4.340 0.000 0.000 0.277 4 R C -0.284 176.013 176.300 -0.005 0.000 1.563 4 R CA 0.433 56.529 56.100 -0.007 0.000 1.673 4 R CB 1.086 31.382 30.300 -0.006 0.000 1.258 4 R HN 0.919 nan 8.270 nan 0.000 0.650 5 S N -1.009 114.688 115.700 -0.005 0.000 2.755 5 S HA 0.140 4.610 4.470 0.000 0.000 0.286 5 S C -1.242 173.355 174.600 -0.005 0.000 1.207 5 S CA -0.727 57.471 58.200 -0.004 0.000 0.892 5 S CB 1.416 64.614 63.200 -0.004 0.000 1.240 5 S HN 0.208 nan 8.310 nan 0.000 0.525 6 S N 1.893 117.590 115.700 -0.005 0.000 2.465 6 S HA 0.201 4.671 4.470 0.000 0.000 0.307 6 S C 0.477 175.072 174.600 -0.008 0.000 1.187 6 S CA 0.008 58.204 58.200 -0.006 0.000 1.141 6 S CB -0.928 62.269 63.200 -0.004 0.000 1.108 6 S HN 0.946 nan 8.310 nan 0.000 0.525 7 V N 1.214 121.121 119.914 -0.011 0.000 3.253 7 V HA 0.521 4.641 4.120 0.000 0.000 0.320 7 V C 0.014 176.097 176.094 -0.018 0.000 1.442 7 V CA -0.736 61.554 62.300 -0.016 0.000 1.097 7 V CB -1.409 30.402 31.823 -0.020 0.000 1.008 7 V HN 0.758 nan 8.190 nan 0.000 0.463 8 K N 0.699 121.091 120.400 -0.014 0.000 1.209 8 K HA -0.221 4.099 4.320 0.000 0.000 0.657 8 K C 0.852 177.441 176.600 -0.018 0.000 2.545 8 K CA 1.299 57.577 56.287 -0.014 0.000 1.858 8 K CB -0.516 31.976 32.500 -0.013 0.000 2.729 8 K HN 0.401 nan 8.250 nan 0.000 0.249 9 K N 0.452 120.843 120.400 -0.014 0.000 2.001 9 K HA -0.166 4.154 4.320 0.000 0.000 0.214 9 K C 0.483 177.070 176.600 -0.022 0.000 1.050 9 K CA 1.710 57.988 56.287 -0.014 0.000 0.934 9 K CB -0.207 32.288 32.500 -0.008 0.000 0.718 9 K HN 0.622 nan 8.250 nan 0.000 0.443 10 M N -0.111 119.476 119.600 -0.022 0.000 4.043 10 M HA -0.193 4.287 4.480 0.000 0.000 0.157 10 M C -1.420 174.868 176.300 -0.020 0.000 1.531 10 M CA 0.089 55.372 55.300 -0.029 0.000 1.096 10 M CB -1.592 30.975 32.600 -0.056 0.000 1.346 10 M HN 0.500 nan 8.290 nan 0.000 0.195 11 C N 4.994 124.290 119.300 -0.007 0.000 1.632 11 C HA -0.121 4.339 4.460 0.000 0.000 0.231 11 C C 1.577 176.570 174.990 0.006 0.000 0.744 11 C CA 0.361 59.382 59.018 0.005 0.000 3.239 11 C CB -1.717 26.033 27.740 0.017 0.000 1.832 11 C HN 1.032 nan 8.230 nan 0.000 0.254 12 D N 1.869 122.272 120.400 0.006 0.000 2.280 12 D HA -0.174 4.466 4.640 0.000 0.000 0.206 12 D C 1.882 178.187 176.300 0.009 0.000 0.988 12 D CA 1.697 55.700 54.000 0.006 0.000 0.886 12 D CB -0.051 40.752 40.800 0.005 0.000 0.914 12 D HN 0.843 nan 8.370 nan 0.000 0.473 13 N N 0.323 119.031 118.700 0.013 0.000 2.364 13 N HA -0.133 4.607 4.740 0.000 0.000 0.183 13 N C -0.140 175.380 175.510 0.017 0.000 1.022 13 N CA 0.375 53.435 53.050 0.016 0.000 0.883 13 N CB -0.146 38.355 38.487 0.022 0.000 0.965 13 N HN 0.107 nan 8.380 nan 0.000 0.438 14 C N 3.481 122.790 119.300 0.015 0.000 2.345 14 C HA 0.297 4.757 4.460 0.000 0.000 0.349 14 C C 0.647 175.642 174.990 0.008 0.000 1.130 14 C CA -1.098 57.928 59.018 0.012 0.000 1.574 14 C CB -1.313 26.430 27.740 0.004 0.000 2.108 14 C HN 0.179 nan 8.230 nan 0.000 0.516 15 K N 1.552 121.959 120.400 0.010 0.000 2.380 15 K HA 0.101 4.421 4.320 0.000 0.000 0.267 15 K C 1.297 177.901 176.600 0.008 0.000 0.990 15 K CA -0.112 56.180 56.287 0.009 0.000 0.946 15 K CB 0.741 33.247 32.500 0.010 0.000 0.937 15 K HN 0.601 nan 8.250 nan 0.000 0.491 16 V N -0.548 119.370 119.914 0.007 0.000 2.719 16 V HA -0.056 4.064 4.120 0.000 0.000 0.252 16 V C 0.502 176.602 176.094 0.010 0.000 1.065 16 V CA -0.108 62.196 62.300 0.006 0.000 1.086 16 V CB -0.534 31.292 31.823 0.005 0.000 0.700 16 V HN 0.581 nan 8.190 nan 0.000 0.467 17 V N 0.154 120.076 119.914 0.012 0.000 3.550 17 V HA -0.199 3.921 4.120 0.000 0.000 0.505 17 V C 0.232 176.338 176.094 0.020 0.000 0.682 17 V CA 1.205 63.515 62.300 0.017 0.000 2.053 17 V CB -0.910 30.924 31.823 0.019 0.000 2.480 17 V HN 0.996 nan 8.190 nan 0.000 0.509 18 R N 5.416 125.929 120.500 0.021 0.000 2.239 18 R HA 0.637 4.977 4.340 0.000 0.000 0.332 18 R C 0.602 176.922 176.300 0.034 0.000 0.988 18 R CA -0.630 55.483 56.100 0.022 0.000 0.859 18 R CB 0.958 31.265 30.300 0.012 0.000 1.148 18 R HN 0.808 nan 8.270 nan 0.000 0.482 19 R N 1.500 122.033 120.500 0.056 0.000 2.420 19 R HA 0.182 4.522 4.340 0.000 0.000 0.126 19 R C 0.754 177.126 176.300 0.119 0.000 1.871 19 R CA -0.289 55.875 56.100 0.107 0.000 1.558 19 R CB 0.030 30.419 30.300 0.147 0.000 1.338 19 R HN 0.541 nan 8.270 nan 0.000 0.471 20 H N -1.408 117.662 119.070 0.000 0.000 2.695 20 H HA 0.372 4.928 4.556 0.000 0.000 0.267 20 H C -0.203 175.124 175.328 -0.000 0.000 0.973 20 H CA 0.927 56.975 56.048 -0.000 0.000 1.223 20 H CB 1.650 31.412 29.762 0.000 0.000 1.442 20 H HN 0.577 nan 8.280 nan 0.000 0.478 21 G N 0.608 109.486 108.800 0.130 0.000 2.927 21 G HA2 0.106 4.066 3.960 0.000 0.000 0.233 21 G HA3 0.106 4.066 3.960 0.000 0.000 0.233 21 G C -0.747 174.184 174.900 0.052 0.000 3.757 21 G CA -0.869 44.271 45.100 0.067 0.000 0.546 21 G HN -0.039 nan 8.290 nan 0.000 0.384 22 R N 0.089 120.614 120.500 0.041 0.000 3.151 22 R HA 0.863 5.203 4.340 0.000 0.000 0.231 22 R C 0.425 176.734 176.300 0.015 0.000 1.511 22 R CA -0.375 55.740 56.100 0.024 0.000 1.047 22 R CB 0.826 31.140 30.300 0.024 0.000 1.565 22 R HN 0.731 nan 8.270 nan 0.000 0.513 23 V N -0.847 119.072 119.914 0.008 0.000 3.119 23 V HA 0.223 4.343 4.120 0.000 0.000 0.245 23 V C -0.063 176.032 176.094 0.001 0.000 1.598 23 V CA -0.035 62.267 62.300 0.004 0.000 1.116 23 V CB 0.253 32.075 31.823 -0.001 0.000 0.981 23 V HN 0.437 nan 8.190 nan 0.000 0.430 24 L N 0.570 121.793 121.223 -0.001 0.000 0.664 24 L HA -0.128 4.212 4.340 0.000 0.000 0.356 24 L C -0.391 176.474 176.870 -0.009 0.000 1.055 24 L CA 1.650 56.488 54.840 -0.002 0.000 1.223 24 L CB -1.115 40.947 42.059 0.005 0.000 0.112 24 L HN 0.782 nan 8.230 nan 0.000 0.104 25 V N 1.499 121.408 119.914 -0.008 0.000 2.850 25 V HA 0.436 4.556 4.120 0.000 0.000 0.276 25 V C -0.716 175.378 176.094 0.001 0.000 1.467 25 V CA -0.410 61.880 62.300 -0.017 0.000 0.926 25 V CB 1.589 33.383 31.823 -0.048 0.000 1.131 25 V HN 0.538 nan 8.190 nan 0.000 0.453 26 I N 8.407 128.989 120.570 0.020 0.000 2.905 26 I HA 0.356 4.526 4.170 0.000 0.000 0.297 26 I C 1.162 177.328 176.117 0.082 0.000 1.358 26 I CA -0.076 61.255 61.300 0.052 0.000 0.975 26 I CB 0.442 38.464 38.000 0.038 0.000 1.857 26 I HN 1.147 nan 8.210 nan 0.000 0.612 27 C N 1.211 120.594 119.300 0.139 0.000 0.168 27 C HA -0.315 4.145 4.460 0.000 0.000 0.017 27 C C 1.738 176.786 174.990 0.097 0.000 0.171 27 C CA 1.162 60.295 59.018 0.192 0.000 0.499 27 C CB -1.500 26.399 27.740 0.266 0.000 3.212 27 C HN 0.742 nan 8.230 nan 0.000 1.118 28 S N -0.229 115.520 115.700 0.081 0.000 2.684 28 S HA 0.265 4.735 4.470 0.000 0.000 0.268 28 S C 0.494 175.110 174.600 0.026 0.000 1.075 28 S CA 0.859 59.086 58.200 0.045 0.000 1.184 28 S CB -0.501 62.724 63.200 0.042 0.000 1.129 28 S HN 1.038 nan 8.310 nan 0.000 0.630 29 N N -1.049 117.663 118.700 0.020 0.000 2.480 29 N HA 0.205 4.945 4.740 0.000 0.000 0.273 29 N C -1.668 173.835 175.510 -0.012 0.000 1.573 29 N CA 0.096 53.147 53.050 0.001 0.000 1.577 29 N CB 0.588 39.071 38.487 -0.007 0.000 0.834 29 N HN -0.002 nan 8.380 nan 0.000 1.208 30 V N 1.925 121.816 119.914 -0.039 0.000 2.409 30 V HA 0.498 4.618 4.120 0.000 0.000 0.290 30 V C -0.024 175.990 176.094 -0.133 0.000 1.017 30 V CA -0.135 62.129 62.300 -0.061 0.000 0.841 30 V CB 1.395 33.191 31.823 -0.045 0.000 1.003 30 V HN 0.748 nan 8.190 nan 0.000 0.426 31 K N 3.106 123.384 120.400 -0.203 0.000 2.813 31 K HA 0.152 4.472 4.320 0.000 0.000 0.172 31 K C -0.584 175.745 176.600 -0.453 0.000 2.133 31 K CA 0.436 56.464 56.287 -0.432 0.000 1.411 31 K CB 0.352 32.406 32.500 -0.744 0.000 2.404 31 K HN 0.857 nan 8.250 nan 0.000 0.565 32 H N -0.588 118.481 119.070 -0.001 0.000 2.856 32 H HA 0.654 5.210 4.556 0.000 0.000 0.355 32 H C -1.404 173.923 175.328 -0.001 0.000 1.079 32 H CA -1.000 55.048 56.048 -0.001 0.000 1.240 32 H CB 1.727 31.489 29.762 -0.001 0.000 1.701 32 H HN -0.013 nan 8.280 nan 0.000 0.527 33 K N 2.276 122.751 120.400 0.124 0.000 2.762 33 K HA 0.256 4.576 4.320 0.000 0.000 0.180 33 K C -0.775 175.853 176.600 0.048 0.000 1.067 33 K CA -0.215 56.113 56.287 0.069 0.000 0.973 33 K CB 0.451 32.975 32.500 0.040 0.000 1.290 33 K HN 0.677 nan 8.250 nan 0.000 0.604 34 Q N 1.323 121.148 119.800 0.041 0.000 2.256 34 Q HA 0.469 4.809 4.340 0.000 0.000 0.232 34 Q C -0.747 175.257 176.000 0.005 0.000 0.965 34 Q CA -0.543 55.269 55.803 0.016 0.000 0.908 34 Q CB 1.478 30.213 28.738 -0.004 0.000 1.209 34 Q HN 0.377 nan 8.270 nan 0.000 0.489 35 R N 0.535 121.034 120.500 -0.002 0.000 2.833 35 R HA 0.051 4.391 4.340 0.000 0.000 0.259 35 R C -1.593 174.698 176.300 -0.014 0.000 1.047 35 R CA -0.413 55.683 56.100 -0.007 0.000 0.916 35 R CB 1.063 31.360 30.300 -0.005 0.000 1.259 35 R HN 0.741 nan 8.270 nan 0.000 0.482 36 Q N 0.000 119.790 119.800 -0.017 0.000 0.000 36 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 36 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 36 Q CB 0.000 28.728 28.738 -0.016 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000