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 1vow_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 1.066 120.974 119.914 -0.010 0.000 3.511 3 V HA -0.222 3.898 4.120 0.000 0.000 0.502 3 V C -0.068 176.019 176.094 -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 31.327 31.823 -0.013 0.000 2.482 3 V HN 1.031 nan 8.190 nan 0.000 0.508 4 R N 2.233 122.728 120.500 -0.008 0.000 2.681 4 R HA 0.648 4.988 4.340 0.000 0.000 0.277 4 R C -0.287 176.011 176.300 -0.005 0.000 1.563 4 R CA 0.435 56.531 56.100 -0.007 0.000 1.673 4 R CB 1.088 31.384 30.300 -0.006 0.000 1.258 4 R HN 0.920 nan 8.270 nan 0.000 0.650 5 S N -1.004 114.693 115.700 -0.005 0.000 2.755 5 S HA 0.139 4.609 4.470 0.000 0.000 0.286 5 S C -1.241 173.356 174.600 -0.005 0.000 1.207 5 S CA -0.728 57.469 58.200 -0.004 0.000 0.892 5 S CB 1.413 64.610 63.200 -0.004 0.000 1.240 5 S HN 0.208 nan 8.310 nan 0.000 0.525 6 S N 1.894 117.591 115.700 -0.005 0.000 2.465 6 S HA 0.200 4.670 4.470 0.000 0.000 0.307 6 S C 0.480 175.075 174.600 -0.008 0.000 1.187 6 S CA 0.011 58.208 58.200 -0.006 0.000 1.141 6 S CB -0.932 62.266 63.200 -0.004 0.000 1.108 6 S HN 0.948 nan 8.310 nan 0.000 0.525 7 V N 1.212 121.119 119.914 -0.011 0.000 3.253 7 V HA 0.521 4.641 4.120 0.000 0.000 0.320 7 V C 0.013 176.096 176.094 -0.018 0.000 1.442 7 V CA -0.735 61.555 62.300 -0.016 0.000 1.097 7 V CB -1.408 30.403 31.823 -0.020 0.000 1.008 7 V HN 0.758 nan 8.190 nan 0.000 0.463 8 K N 0.694 121.085 120.400 -0.014 0.000 1.209 8 K HA -0.220 4.100 4.320 0.000 0.000 0.657 8 K C 0.848 177.438 176.600 -0.018 0.000 2.545 8 K CA 1.297 57.575 56.287 -0.014 0.000 1.858 8 K CB -0.521 31.971 32.500 -0.013 0.000 2.729 8 K HN 0.400 nan 8.250 nan 0.000 0.249 9 K N 0.451 120.843 120.400 -0.014 0.000 2.001 9 K HA -0.165 4.155 4.320 0.000 0.000 0.214 9 K C 0.482 177.069 176.600 -0.022 0.000 1.050 9 K CA 1.708 57.986 56.287 -0.014 0.000 0.934 9 K CB -0.207 32.289 32.500 -0.008 0.000 0.718 9 K HN 0.623 nan 8.250 nan 0.000 0.443 10 M N -0.108 119.479 119.600 -0.022 0.000 4.043 10 M HA -0.193 4.287 4.480 0.000 0.000 0.157 10 M C -1.421 174.867 176.300 -0.020 0.000 1.531 10 M CA 0.086 55.368 55.300 -0.029 0.000 1.096 10 M CB -1.596 30.970 32.600 -0.056 0.000 1.346 10 M HN 0.499 nan 8.290 nan 0.000 0.195 11 C N 4.993 124.289 119.300 -0.007 0.000 1.632 11 C HA -0.121 4.339 4.460 0.000 0.000 0.231 11 C C 1.578 176.572 174.990 0.005 0.000 0.744 11 C CA 0.364 59.385 59.018 0.005 0.000 3.239 11 C CB -1.713 26.038 27.740 0.017 0.000 1.832 11 C HN 1.032 nan 8.230 nan 0.000 0.254 12 D N 1.867 122.271 120.400 0.006 0.000 2.280 12 D HA -0.174 4.466 4.640 0.000 0.000 0.206 12 D C 1.881 178.186 176.300 0.009 0.000 0.988 12 D CA 1.693 55.697 54.000 0.006 0.000 0.886 12 D CB -0.052 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 0.320 119.027 118.700 0.013 0.000 2.364 13 N HA -0.132 4.608 4.740 0.000 0.000 0.183 13 N C -0.144 175.376 175.510 0.017 0.000 1.022 13 N CA 0.371 53.431 53.050 0.016 0.000 0.883 13 N CB -0.144 38.357 38.487 0.022 0.000 0.965 13 N HN 0.106 nan 8.380 nan 0.000 0.438 14 C N 3.473 122.782 119.300 0.015 0.000 2.345 14 C HA 0.298 4.758 4.460 0.000 0.000 0.349 14 C C 0.646 175.641 174.990 0.008 0.000 1.130 14 C CA -1.100 57.925 59.018 0.012 0.000 1.574 14 C CB -1.303 26.439 27.740 0.004 0.000 2.108 14 C HN 0.178 nan 8.230 nan 0.000 0.516 15 K N 1.555 121.961 120.400 0.010 0.000 2.380 15 K HA 0.102 4.422 4.320 0.000 0.000 0.267 15 K C 1.296 177.901 176.600 0.008 0.000 0.990 15 K CA -0.114 56.178 56.287 0.009 0.000 0.946 15 K CB 0.744 33.250 32.500 0.010 0.000 0.937 15 K HN 0.602 nan 8.250 nan 0.000 0.491 16 V N -0.539 119.379 119.914 0.007 0.000 2.719 16 V HA -0.056 4.064 4.120 0.000 0.000 0.252 16 V C 0.503 176.603 176.094 0.010 0.000 1.065 16 V CA -0.107 62.196 62.300 0.006 0.000 1.086 16 V CB -0.536 31.290 31.823 0.005 0.000 0.700 16 V HN 0.581 nan 8.190 nan 0.000 0.467 17 V N 0.158 120.079 119.914 0.012 0.000 3.550 17 V HA -0.200 3.920 4.120 0.000 0.000 0.505 17 V C 0.237 176.343 176.094 0.020 0.000 0.682 17 V CA 1.208 63.518 62.300 0.017 0.000 2.053 17 V CB -0.912 30.922 31.823 0.019 0.000 2.480 17 V HN 0.995 nan 8.190 nan 0.000 0.509 18 R N 5.423 125.935 120.500 0.021 0.000 2.239 18 R HA 0.635 4.975 4.340 0.000 0.000 0.332 18 R C 0.607 176.928 176.300 0.034 0.000 0.988 18 R CA -0.627 55.486 56.100 0.022 0.000 0.859 18 R CB 0.949 31.256 30.300 0.012 0.000 1.148 18 R HN 0.807 nan 8.270 nan 0.000 0.482 19 R N 1.497 122.031 120.500 0.056 0.000 2.420 19 R HA 0.181 4.521 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 -0.285 55.879 56.100 0.107 0.000 1.558 19 R CB 0.032 30.420 30.300 0.147 0.000 1.338 19 R HN 0.541 nan 8.270 nan 0.000 0.471 20 H N -1.416 117.655 119.070 0.000 0.000 2.695 20 H HA 0.372 4.928 4.556 0.000 0.000 0.267 20 H C -0.206 175.122 175.328 -0.000 0.000 0.973 20 H CA 0.925 56.973 56.048 -0.000 0.000 1.223 20 H CB 1.656 31.418 29.762 0.000 0.000 1.442 20 H HN 0.575 nan 8.280 nan 0.000 0.478 21 G N 0.610 109.489 108.800 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 -0.750 174.181 174.900 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 0.090 120.615 120.500 0.041 0.000 3.151 22 R HA 0.863 5.203 4.340 0.000 0.000 0.231 22 R C 0.423 176.732 176.300 0.015 0.000 1.511 22 R CA -0.379 55.735 56.100 0.024 0.000 1.047 22 R CB 0.832 31.146 30.300 0.024 0.000 1.565 22 R HN 0.729 nan 8.270 nan 0.000 0.513 23 V N -0.852 119.067 119.914 0.008 0.000 3.110 23 V HA 0.224 4.344 4.120 0.000 0.000 0.233 23 V C -0.062 176.032 176.094 0.001 0.000 1.550 23 V CA -0.033 62.269 62.300 0.004 0.000 1.186 23 V CB 0.252 32.075 31.823 -0.001 0.000 1.052 23 V HN 0.437 nan 8.190 nan 0.000 0.452 24 L N 0.565 121.787 121.223 -0.001 0.000 0.664 24 L HA -0.127 4.213 4.340 0.000 0.000 0.356 24 L C -0.395 176.470 176.870 -0.009 0.000 1.055 24 L CA 1.643 56.481 54.840 -0.002 0.000 1.223 24 L CB -1.117 40.945 42.059 0.005 0.000 0.112 24 L HN 0.783 nan 8.230 nan 0.000 0.104 25 V N 1.502 121.411 119.914 -0.008 0.000 2.850 25 V HA 0.435 4.555 4.120 0.000 0.000 0.276 25 V C -0.714 175.381 176.094 0.001 0.000 1.467 25 V CA -0.409 61.881 62.300 -0.017 0.000 0.926 25 V CB 1.587 33.382 31.823 -0.048 0.000 1.131 25 V HN 0.538 nan 8.190 nan 0.000 0.453 26 I N 8.404 128.986 120.570 0.020 0.000 2.905 26 I HA 0.357 4.527 4.170 0.000 0.000 0.297 26 I C 1.160 177.327 176.117 0.082 0.000 1.358 26 I CA -0.075 61.257 61.300 0.052 0.000 0.975 26 I CB 0.435 38.458 38.000 0.038 0.000 1.857 26 I HN 1.147 nan 8.210 nan 0.000 0.612 27 C N 1.197 120.580 119.300 0.138 0.000 0.168 27 C HA -0.314 4.146 4.460 0.000 0.000 0.017 27 C C 1.734 176.782 174.990 0.096 0.000 0.171 27 C CA 1.155 60.288 59.018 0.192 0.000 0.499 27 C CB -1.503 26.397 27.740 0.266 0.000 3.212 27 C HN 0.741 nan 8.230 nan 0.000 1.118 28 S N -0.223 115.526 115.700 0.081 0.000 2.684 28 S HA 0.265 4.735 4.470 0.000 0.000 0.268 28 S C 0.492 175.107 174.600 0.026 0.000 1.075 28 S CA 0.862 59.089 58.200 0.045 0.000 1.184 28 S CB -0.500 62.725 63.200 0.042 0.000 1.129 28 S HN 1.040 nan 8.310 nan 0.000 0.630 29 N N -1.046 117.666 118.700 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 0.095 53.146 53.050 0.002 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 -0.024 175.991 176.094 -0.133 0.000 1.017 30 V CA -0.135 62.129 62.300 -0.061 0.000 0.841 30 V CB 1.394 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 3.105 123.383 120.400 -0.203 0.000 2.813 31 K HA 0.152 4.472 4.320 0.000 0.000 0.172 31 K C -0.582 175.745 176.600 -0.454 0.000 2.133 31 K CA 0.436 56.465 56.287 -0.431 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 -0.589 118.481 119.070 -0.001 0.000 2.856 32 H HA 0.653 5.209 4.556 0.000 0.000 0.355 32 H C -1.403 173.925 175.328 -0.001 0.000 1.079 32 H CA -1.000 55.047 56.048 -0.001 0.000 1.240 32 H CB 1.725 31.486 29.762 -0.001 0.000 1.701 32 H HN -0.013 nan 8.280 nan 0.000 0.527 33 K N 2.277 122.751 120.400 0.124 0.000 2.682 33 K HA 0.256 4.576 4.320 0.000 0.000 0.189 33 K C -0.774 175.855 176.600 0.048 0.000 1.062 33 K CA -0.215 56.113 56.287 0.069 0.000 0.997 33 K CB 0.449 32.973 32.500 0.040 0.000 1.405 33 K HN 0.677 nan 8.250 nan 0.000 0.588 34 Q N 1.325 121.149 119.800 0.041 0.000 2.256 34 Q HA 0.468 4.808 4.340 0.000 0.000 0.232 34 Q C -0.745 175.258 176.000 0.005 0.000 0.965 34 Q CA -0.539 55.273 55.803 0.016 0.000 0.908 34 Q CB 1.477 30.213 28.738 -0.003 0.000 1.209 34 Q HN 0.377 nan 8.270 nan 0.000 0.489 35 R N 0.536 121.034 120.500 -0.002 0.000 2.833 35 R HA 0.052 4.392 4.340 0.000 0.000 0.259 35 R C -1.592 174.700 176.300 -0.014 0.000 1.047 35 R CA -0.416 55.680 56.100 -0.007 0.000 0.916 35 R CB 1.070 31.367 30.300 -0.006 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