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 2qov_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 K N 1.261 121.670 120.400 0.015 0.000 2.336 2 K HA 0.448 4.768 4.320 0.000 0.000 0.262 2 K C 0.403 177.009 176.600 0.009 0.000 0.992 2 K CA 0.388 56.682 56.287 0.012 0.000 0.927 2 K CB 1.065 33.572 32.500 0.013 0.000 0.956 2 K HN 0.623 nan 8.250 nan 0.000 0.495 3 V N 0.057 119.975 119.914 0.006 0.000 2.906 3 V HA 0.355 4.475 4.120 0.000 0.000 0.221 3 V C -0.379 175.716 176.094 0.002 0.000 1.147 3 V CA -0.060 62.243 62.300 0.004 0.000 1.235 3 V CB -1.066 30.759 31.823 0.003 0.000 1.000 3 V HN 0.908 nan 8.190 nan 0.000 0.510 4 R N -0.204 120.297 120.500 0.001 0.000 1.270 4 R HA -0.136 4.204 4.340 0.000 0.000 0.409 4 R C 0.844 177.143 176.300 -0.001 0.000 1.343 4 R CA 0.333 56.432 56.100 -0.001 0.000 1.285 4 R CB -1.198 29.101 30.300 -0.002 0.000 3.625 4 R HN 0.919 nan 8.270 nan 0.000 0.485 5 A N 2.203 125.022 122.820 -0.002 0.000 2.019 5 A HA -0.061 4.259 4.320 0.000 0.000 0.219 5 A C 0.580 178.162 177.584 -0.003 0.000 1.164 5 A CA 1.486 53.522 52.037 -0.002 0.000 0.644 5 A CB 0.247 19.246 19.000 -0.002 0.000 0.805 5 A HN 0.508 nan 8.150 nan 0.000 0.449 6 S N -0.938 114.759 115.700 -0.005 0.000 2.520 6 S HA 0.391 4.861 4.470 0.000 0.000 0.324 6 S C 0.613 175.208 174.600 -0.009 0.000 1.069 6 S CA -0.155 58.041 58.200 -0.007 0.000 1.121 6 S CB 1.485 64.680 63.200 -0.008 0.000 0.971 6 S HN 0.333 nan 8.310 nan 0.000 0.463 7 V N 3.885 123.794 119.914 -0.008 0.000 2.300 7 V HA 0.318 4.438 4.120 0.000 0.000 0.233 7 V C 0.703 176.787 176.094 -0.017 0.000 1.052 7 V CA 1.409 63.704 62.300 -0.009 0.000 1.026 7 V CB -0.522 31.298 31.823 -0.004 0.000 0.661 7 V HN 0.996 nan 8.190 nan 0.000 0.470 8 K N -0.346 120.045 120.400 -0.016 0.000 0.966 8 K HA -0.208 4.112 4.320 0.000 0.000 0.755 8 K C -0.323 176.256 176.600 -0.034 0.000 2.509 8 K CA 0.932 57.205 56.287 -0.022 0.000 1.659 8 K CB -0.277 32.208 32.500 -0.025 0.000 2.774 8 K HN 0.827 nan 8.250 nan 0.000 0.188 9 K N 1.305 121.682 120.400 -0.038 0.000 2.332 9 K HA 0.343 4.663 4.320 0.000 0.000 0.246 9 K C 1.025 177.556 176.600 -0.116 0.000 1.066 9 K CA 0.300 56.553 56.287 -0.057 0.000 0.898 9 K CB 0.157 32.634 32.500 -0.038 0.000 1.192 9 K HN 0.539 nan 8.250 nan 0.000 0.509 10 L N -2.286 118.822 121.223 -0.190 0.000 3.679 10 L HA 0.218 4.558 4.340 0.000 0.000 0.342 10 L C -0.016 176.668 176.870 -0.310 0.000 1.170 10 L CA -0.029 54.602 54.840 -0.349 0.000 1.221 10 L CB 0.740 42.370 42.059 -0.715 0.000 1.654 10 L HN 1.018 nan 8.230 nan 0.000 0.628 11 C N -1.716 117.498 119.300 -0.143 0.000 3.429 11 C HA 0.364 4.824 4.460 0.000 0.000 0.333 11 C C 1.233 176.236 174.990 0.023 0.000 5.036 11 C CA -0.021 58.996 59.018 -0.001 0.000 1.458 11 C CB 1.119 28.966 27.740 0.177 0.000 5.762 11 C HN 0.414 nan 8.230 nan 0.000 0.464 12 R N 1.146 121.678 120.500 0.053 0.000 2.404 12 R HA 0.375 4.715 4.340 0.000 0.000 0.237 12 R C 0.494 176.818 176.300 0.041 0.000 0.907 12 R CA 0.807 56.928 56.100 0.035 0.000 1.063 12 R CB -0.547 29.770 30.300 0.028 0.000 1.134 12 R HN 0.725 nan 8.270 nan 0.000 0.529 13 N N 0.273 119.014 118.700 0.067 0.000 2.356 13 N HA 0.098 4.838 4.740 0.000 0.000 0.178 13 N C -0.376 175.172 175.510 0.063 0.000 1.075 13 N CA 0.046 53.131 53.050 0.059 0.000 0.889 13 N CB 0.423 38.945 38.487 0.058 0.000 0.999 13 N HN 0.077 nan 8.380 nan 0.000 0.464 14 C N 2.537 121.885 119.300 0.081 0.000 2.551 14 C HA 0.012 4.472 4.460 0.000 0.000 0.400 14 C C 2.017 177.027 174.990 0.033 0.000 1.460 14 C CA -0.270 58.785 59.018 0.062 0.000 1.447 14 C CB -1.149 26.611 27.740 0.032 0.000 2.401 14 C HN 0.396 nan 8.230 nan 0.000 0.623 15 K N 3.050 123.468 120.400 0.031 0.000 2.001 15 K HA 0.042 4.362 4.320 0.000 0.000 0.208 15 K C 0.538 177.146 176.600 0.014 0.000 1.048 15 K CA 1.201 57.499 56.287 0.019 0.000 0.932 15 K CB -0.114 32.397 32.500 0.018 0.000 0.715 15 K HN 0.734 nan 8.250 nan 0.000 0.437 16 I N 0.154 120.733 120.570 0.014 0.000 6.421 16 I HA -0.195 3.975 4.170 0.000 0.000 0.126 16 I C -1.094 175.028 176.117 0.008 0.000 1.825 16 I CA -0.364 60.941 61.300 0.009 0.000 2.037 16 I CB -1.483 36.520 38.000 0.005 0.000 3.486 16 I HN -0.153 nan 8.210 nan 0.000 0.169 17 V N 4.301 124.220 119.914 0.009 0.000 2.743 17 V HA 0.363 4.483 4.120 0.000 0.000 0.301 17 V C 0.706 176.803 176.094 0.005 0.000 1.057 17 V CA -0.373 61.931 62.300 0.007 0.000 1.006 17 V CB 1.928 33.756 31.823 0.008 0.000 1.024 17 V HN 0.502 nan 8.190 nan 0.000 0.473 18 K N 3.111 123.514 120.400 0.004 0.000 2.679 18 K HA 0.405 4.725 4.320 0.000 0.000 0.188 18 K C -0.304 176.298 176.600 0.003 0.000 1.055 18 K CA -0.475 55.814 56.287 0.003 0.000 1.006 18 K CB 0.366 32.867 32.500 0.003 0.000 1.317 18 K HN 0.638 nan 8.250 nan 0.000 0.584 19 R N 2.034 122.536 120.500 0.003 0.000 2.410 19 R HA 0.144 4.484 4.340 0.000 0.000 0.288 19 R C 0.270 176.571 176.300 0.003 0.000 1.051 19 R CA -0.510 55.592 56.100 0.003 0.000 1.021 19 R CB 0.699 31.001 30.300 0.003 0.000 1.032 19 R HN 0.605 nan 8.270 nan 0.000 0.481 20 D N 1.080 121.481 120.400 0.002 0.000 4.590 20 D HA -0.282 4.358 4.640 0.000 0.000 0.236 20 D C 1.035 177.336 176.300 0.002 0.000 0.534 20 D CA 2.474 56.475 54.000 0.002 0.000 1.368 20 D CB -0.919 39.883 40.800 0.002 0.000 0.860 20 D HN 0.771 nan 8.370 nan 0.000 0.382 21 G N -0.595 108.206 108.800 0.002 0.000 2.453 21 G HA2 0.309 4.269 3.960 0.000 0.000 0.184 21 G HA3 0.309 4.269 3.960 0.000 0.000 0.184 21 G C 0.335 175.236 174.900 0.002 0.000 1.342 21 G CA 0.565 45.666 45.100 0.002 0.000 0.771 21 G HN 0.665 nan 8.290 nan 0.000 0.956 22 V N 1.403 121.319 119.914 0.002 0.000 2.400 22 V HA 0.335 4.455 4.120 0.000 0.000 0.263 22 V C 0.602 176.698 176.094 0.003 0.000 1.026 22 V CA -0.368 61.934 62.300 0.003 0.000 1.077 22 V CB -0.242 31.583 31.823 0.003 0.000 1.054 22 V HN 0.242 nan 8.190 nan 0.000 0.477 23 I N 5.746 126.317 120.570 0.002 0.000 2.397 23 I HA 0.143 4.313 4.170 0.000 0.000 0.291 23 I C 1.312 177.430 176.117 0.003 0.000 1.125 23 I CA 0.049 61.351 61.300 0.002 0.000 1.961 23 I CB -0.798 37.202 38.000 0.001 0.000 1.508 23 I HN 0.736 nan 8.210 nan 0.000 0.886 24 R N 2.327 122.830 120.500 0.005 0.000 2.896 24 R HA 0.549 4.889 4.340 0.000 0.000 0.283 24 R C -0.415 175.890 176.300 0.008 0.000 1.201 24 R CA -0.559 55.545 56.100 0.007 0.000 1.178 24 R CB 0.393 30.698 30.300 0.009 0.000 1.152 24 R HN 0.119 nan 8.270 nan 0.000 0.590 25 V N 1.207 121.128 119.914 0.013 0.000 2.711 25 V HA 0.336 4.456 4.120 0.000 0.000 0.304 25 V C -1.088 175.023 176.094 0.028 0.000 1.097 25 V CA -0.761 61.549 62.300 0.017 0.000 0.906 25 V CB 2.028 33.859 31.823 0.012 0.000 1.015 25 V HN 0.486 nan 8.190 nan 0.000 0.427 26 I N 3.448 124.037 120.570 0.031 0.000 2.509 26 I HA 0.497 4.667 4.170 0.000 0.000 0.293 26 I C -0.248 175.898 176.117 0.049 0.000 1.020 26 I CA -0.597 60.725 61.300 0.036 0.000 1.088 26 I CB 1.587 39.600 38.000 0.022 0.000 1.267 26 I HN 0.729 nan 8.210 nan 0.000 0.430 27 C N 5.148 124.483 119.300 0.060 0.000 2.322 27 C HA 0.405 4.865 4.460 0.000 0.000 0.324 27 C C 1.592 176.587 174.990 0.008 0.000 1.249 27 C CA -0.273 58.784 59.018 0.064 0.000 1.453 27 C CB 0.209 28.040 27.740 0.151 0.000 2.145 27 C HN 0.951 nan 8.230 nan 0.000 0.466 28 S N 4.050 119.753 115.700 0.006 0.000 2.547 28 S HA 0.003 4.473 4.470 0.000 0.000 0.235 28 S C 1.410 175.991 174.600 -0.032 0.000 0.980 28 S CA 0.919 59.113 58.200 -0.010 0.000 0.941 28 S CB -0.079 63.119 63.200 -0.003 0.000 0.763 28 S HN 1.077 nan 8.310 nan 0.000 0.532 29 A N 1.586 124.375 122.820 -0.052 0.000 1.878 29 A HA 0.294 4.614 4.320 0.000 0.000 0.215 29 A C 0.999 178.486 177.584 -0.162 0.000 1.310 29 A CA 0.366 52.348 52.037 -0.091 0.000 0.612 29 A CB 0.003 18.953 19.000 -0.082 0.000 0.989 29 A HN 0.368 nan 8.150 nan 0.000 0.472 30 E N -0.596 119.411 120.200 -0.323 0.000 2.158 30 E HA 0.354 4.704 4.350 0.000 0.000 0.271 30 E C -2.146 174.307 176.600 -0.244 0.000 0.911 30 E CA -2.029 54.148 56.400 -0.373 0.000 0.767 30 E CB 1.658 30.950 29.700 -0.681 0.000 1.120 30 E HN 0.048 nan 8.360 nan 0.000 0.405 31 P HA -0.112 nan 4.420 nan 0.000 0.217 31 P C 0.835 178.133 177.300 -0.003 0.000 1.150 31 P CA 1.289 64.364 63.100 -0.043 0.000 0.832 31 P CB 0.378 32.060 31.700 -0.031 0.000 0.787 32 K N -1.135 119.261 120.400 -0.005 0.000 2.160 32 K HA -0.201 4.119 4.320 0.000 0.000 0.206 32 K C 1.994 178.685 176.600 0.152 0.000 1.047 32 K CA 1.300 57.623 56.287 0.061 0.000 0.930 32 K CB -0.758 31.783 32.500 0.067 0.000 0.720 32 K HN 0.463 nan 8.250 nan 0.000 0.450 33 H N 0.721 119.791 119.070 -0.000 0.000 2.456 33 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 33 H C 0.791 176.119 175.328 -0.000 0.000 1.079 33 H CA 0.139 56.187 56.048 -0.000 0.000 1.322 33 H CB 0.131 29.893 29.762 -0.000 0.000 1.388 33 H HN 0.059 nan 8.280 nan 0.000 0.538 34 K N 2.249 122.725 120.400 0.126 0.000 2.395 34 K HA -0.035 4.285 4.320 0.000 0.000 0.283 34 K C -0.794 175.833 176.600 0.046 0.000 1.068 34 K CA 0.092 56.419 56.287 0.067 0.000 1.039 34 K CB 0.328 32.852 32.500 0.040 0.000 0.924 34 K HN 0.264 nan 8.250 nan 0.000 0.468 35 Q N 2.900 122.721 119.800 0.034 0.000 2.528 35 Q HA 0.537 4.877 4.340 0.000 0.000 0.289 35 Q C -0.819 175.190 176.000 0.015 0.000 1.091 35 Q CA -1.096 54.719 55.803 0.021 0.000 0.797 35 Q CB 2.121 30.868 28.738 0.014 0.000 1.466 35 Q HN 0.456 nan 8.270 nan 0.000 0.436 36 R N 0.416 120.922 120.500 0.010 0.000 2.987 36 R HA 0.347 4.687 4.340 0.000 0.000 0.248 36 R C -1.389 174.914 176.300 0.005 0.000 1.264 36 R CA -0.557 55.548 56.100 0.008 0.000 1.026 36 R CB 1.404 31.708 30.300 0.007 0.000 1.286 36 R HN 0.767 nan 8.270 nan 0.000 0.483 37 Q N 0.394 120.196 119.800 0.004 0.000 2.981 37 Q HA -0.143 4.197 4.340 0.000 0.000 0.086 37 Q C -1.876 174.124 176.000 0.001 0.000 1.576 37 Q CA 1.407 57.211 55.803 0.002 0.000 0.394 37 Q CB -1.021 27.718 28.738 0.002 0.000 0.614 37 Q HN 0.848 nan 8.270 nan 0.000 0.320 38 G N 0.000 108.800 108.800 0.001 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000