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 2vy5_1_A DATA FIRST_RESID 51 DATA SEQUENCE GSDEVVICPY DSNHHMPKSS LAKHMASCRL RKMGYTK 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 51 G C 0.000 174.896 174.900 -0.006 0.000 0.946 51 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 52 S N 1.219 116.916 115.700 -0.005 0.000 3.355 52 S HA -0.006 4.461 4.470 -0.006 0.000 0.293 52 S C -0.906 173.691 174.600 -0.004 0.000 1.197 52 S CA 0.103 58.300 58.200 -0.005 0.000 1.117 52 S CB -0.148 63.050 63.200 -0.003 0.000 1.587 52 S HN -0.009 8.299 8.310 -0.004 0.000 0.536 53 D N 3.612 124.008 120.400 -0.006 0.000 3.118 53 D HA 0.056 4.694 4.640 -0.004 0.000 0.259 53 D C -1.551 174.744 176.300 -0.009 0.000 1.292 53 D CA 0.369 54.366 54.000 -0.005 0.000 0.784 53 D CB 1.140 41.938 40.800 -0.004 0.000 1.413 53 D HN -0.095 8.251 8.370 -0.008 0.019 0.583 54 E N 0.703 120.897 120.200 -0.010 0.000 2.415 54 E HA -0.152 4.188 4.350 -0.016 0.000 0.260 54 E C -0.665 175.928 176.600 -0.011 0.000 1.016 54 E CA 0.288 56.680 56.400 -0.013 0.000 0.924 54 E CB 0.728 30.420 29.700 -0.012 0.000 0.961 54 E HN -0.060 8.295 8.360 -0.008 0.000 0.459 55 V N 4.441 124.347 119.914 -0.013 0.000 2.546 55 V HA -0.056 4.190 4.120 0.007 -0.121 0.284 55 V C -0.518 175.585 176.094 0.015 0.000 1.050 55 V CA -0.323 61.978 62.300 0.001 0.000 0.981 55 V CB 0.272 32.086 31.823 -0.014 0.000 0.990 55 V HN 0.148 8.324 8.190 -0.022 0.000 0.474 56 V N 6.202 126.128 119.914 0.020 0.000 3.074 56 V HA 0.455 4.587 4.120 0.019 0.000 0.314 56 V C -2.215 173.875 176.094 -0.006 0.000 1.117 56 V CA -2.058 60.242 62.300 0.001 0.000 1.014 56 V CB 4.449 36.242 31.823 -0.049 0.000 1.057 56 V HN 0.715 8.790 8.190 0.010 0.121 0.438 57 I N 4.656 125.203 120.570 -0.039 0.000 2.460 57 I HA 0.742 5.114 4.170 -0.142 -0.288 0.298 57 I C 0.080 176.069 176.117 -0.213 0.000 0.989 57 I CA -1.883 59.350 61.300 -0.112 0.000 1.173 57 I CB 2.064 40.023 38.000 -0.068 0.000 1.338 57 I HN 0.097 8.288 8.210 -0.032 0.000 0.456 58 C N 5.524 124.644 119.300 -0.300 0.000 2.401 58 C HA 0.509 4.701 4.460 -0.446 0.000 0.365 58 C C -0.124 174.684 174.990 -0.304 0.000 1.250 58 C CA -3.729 55.039 59.018 -0.415 0.000 2.131 58 C CB 0.200 27.527 27.740 -0.688 0.000 2.445 58 C HN 0.598 8.674 8.230 -0.257 0.000 0.550 59 P HA 0.189 4.488 4.420 -0.202 0.000 0.226 59 P C -2.052 175.018 177.300 -0.384 0.000 1.758 59 P CA 0.581 63.448 63.100 -0.389 0.000 0.896 59 P CB -1.649 29.819 31.700 -0.387 0.000 1.784 60 Y N -2.198 118.149 120.300 0.079 0.000 2.820 60 Y HA 0.095 4.683 4.550 0.063 0.000 0.261 60 Y C 0.344 176.291 175.900 0.078 0.000 1.123 60 Y CA 0.833 58.990 58.100 0.095 0.000 1.217 60 Y CB 1.598 40.155 38.460 0.161 0.000 1.432 60 Y HN -0.330 7.830 8.280 -0.030 0.102 0.461 61 D N -3.008 117.542 120.400 0.250 0.000 2.648 61 D HA 0.067 4.776 4.640 0.115 0.000 0.261 61 D C 0.483 176.814 176.300 0.051 0.000 1.261 61 D CA 1.661 55.742 54.000 0.134 0.000 1.011 61 D CB 2.453 43.330 40.800 0.129 0.000 1.092 61 D HN -0.594 7.945 8.370 0.283 0.000 0.417 62 S N -3.922 111.787 115.700 0.015 0.000 6.302 62 S HA -0.145 4.300 4.470 -0.043 0.000 0.130 62 S C -0.850 173.690 174.600 -0.101 0.000 1.317 62 S CA 0.614 58.792 58.200 -0.036 0.000 0.994 62 S CB -0.817 62.371 63.200 -0.021 0.000 0.917 62 S HN 0.069 8.404 8.310 0.041 0.000 0.520 63 N N 2.529 121.163 118.700 -0.109 0.000 2.802 63 N HA 0.176 4.761 4.740 -0.259 0.000 0.288 63 N C -1.612 173.753 175.510 -0.241 0.000 1.268 63 N CA -0.269 52.668 53.050 -0.188 0.000 1.035 63 N CB -0.592 37.836 38.487 -0.099 0.000 1.353 63 N HN 0.231 8.566 8.380 -0.075 0.000 0.522 64 H N 0.327 119.187 119.070 -0.350 0.000 2.638 64 H HA 0.228 4.685 4.556 -0.165 0.000 0.317 64 H C -2.167 172.943 175.328 -0.364 0.000 1.006 64 H CA -0.919 54.975 56.048 -0.256 0.000 1.222 64 H CB 2.139 31.836 29.762 -0.109 0.000 1.419 64 H HN -0.854 7.217 8.280 -0.190 0.095 0.489 65 H N 7.969 127.140 119.070 0.168 0.000 2.595 65 H HA 0.618 5.371 4.556 -0.012 -0.205 0.313 65 H C -0.917 174.415 175.328 0.006 0.000 1.023 65 H CA -1.186 54.885 56.048 0.038 0.000 1.218 65 H CB 0.910 30.693 29.762 0.035 0.000 1.403 65 H HN 0.477 8.878 8.280 0.201 0.000 0.477 66 M N 1.295 120.915 119.600 0.032 0.000 2.575 66 M HA 0.509 5.008 4.480 0.031 0.000 0.284 66 M C -3.036 173.252 176.300 -0.020 0.000 1.253 66 M CA -3.126 52.165 55.300 -0.014 0.000 0.861 66 M CB 1.554 34.093 32.600 -0.100 0.000 1.733 66 M HN 0.546 8.833 8.290 -0.005 0.000 0.462 67 P HA 0.003 4.673 4.420 -0.006 -0.253 0.264 67 P C 0.641 177.929 177.300 -0.020 0.000 1.183 67 P CA -0.248 62.846 63.100 -0.009 0.000 0.763 67 P CB 0.394 32.094 31.700 -0.000 0.000 0.807 68 K N 4.832 125.220 120.400 -0.020 0.000 2.218 68 K HA -0.392 3.904 4.320 -0.040 0.000 0.205 68 K C 1.355 177.947 176.600 -0.014 0.000 1.046 68 K CA 3.157 59.429 56.287 -0.025 0.000 0.933 68 K CB -0.042 32.446 32.500 -0.020 0.000 0.728 68 K HN 0.184 8.425 8.250 -0.015 0.000 0.454 69 S N -2.870 112.827 115.700 -0.006 0.000 2.618 69 S HA 0.060 4.532 4.470 0.003 0.000 0.242 69 S C -0.402 174.203 174.600 0.008 0.000 0.972 69 S CA 0.265 58.466 58.200 0.002 0.000 1.004 69 S CB -0.367 62.834 63.200 0.002 0.000 0.778 69 S HN 0.124 8.385 8.310 -0.007 0.044 0.459 70 S N -0.385 115.321 115.700 0.009 0.000 2.960 70 S HA 0.265 4.750 4.470 0.025 0.000 0.256 70 S C -0.274 174.356 174.600 0.050 0.000 1.017 70 S CA 0.192 58.405 58.200 0.022 0.000 1.144 70 S CB 1.699 64.907 63.200 0.014 0.000 1.109 70 S HN 0.249 8.392 8.310 -0.001 0.167 0.638 71 L N 2.317 123.574 121.223 0.056 0.000 2.042 71 L HA -0.326 4.096 4.340 0.136 0.000 0.210 71 L C 1.040 178.054 176.870 0.241 0.000 1.076 71 L CA 3.351 58.285 54.840 0.156 0.000 0.749 71 L CB -0.664 41.453 42.059 0.097 0.000 0.893 71 L HN -0.470 7.777 8.230 0.028 0.000 0.432 72 A N -1.335 121.553 122.820 0.114 0.000 1.892 72 A HA -0.403 3.956 4.320 0.065 0.000 0.218 72 A C 2.089 179.690 177.584 0.028 0.000 1.188 72 A CA 3.129 55.203 52.037 0.062 0.000 0.631 72 A CB -1.079 17.942 19.000 0.036 0.000 0.822 72 A HN 0.298 8.497 8.150 0.082 0.000 0.447 73 K N -2.311 118.113 120.400 0.039 0.000 2.147 73 K HA -0.326 3.996 4.320 0.004 0.000 0.205 73 K C 1.906 178.517 176.600 0.019 0.000 1.049 73 K CA 2.879 59.180 56.287 0.022 0.000 0.936 73 K CB -0.103 32.415 32.500 0.029 0.000 0.722 73 K HN -0.179 8.027 8.250 0.050 0.074 0.446 74 H N -1.231 117.816 119.070 -0.038 0.000 2.333 74 H HA -0.153 4.349 4.556 -0.089 0.000 0.302 74 H C 1.901 177.228 175.328 -0.002 0.000 1.075 74 H CA 3.087 59.085 56.048 -0.083 0.000 1.348 74 H CB 0.146 29.785 29.762 -0.206 0.000 1.393 74 H HN -0.403 7.828 8.280 0.160 0.145 0.509 75 M N -1.028 118.077 119.600 -0.825 0.000 2.149 75 M HA -0.462 3.489 4.480 -0.984 -0.062 0.261 75 M C 2.088 178.192 176.300 -0.326 0.000 1.064 75 M CA 3.775 58.672 55.300 -0.672 0.000 1.102 75 M CB -0.690 31.746 32.600 -0.273 0.000 1.369 75 M HN 0.484 8.456 8.290 -0.355 0.105 0.408 76 A N -2.222 120.485 122.820 -0.187 0.000 2.084 76 A HA -0.242 4.016 4.320 -0.104 0.000 0.221 76 A C 1.312 178.842 177.584 -0.089 0.000 1.161 76 A CA 2.587 54.559 52.037 -0.107 0.000 0.653 76 A CB -0.714 18.252 19.000 -0.057 0.000 0.802 76 A HN -0.200 7.844 8.150 -0.159 0.011 0.457 77 S N -4.017 111.628 115.700 -0.092 0.000 2.891 77 S HA 0.063 4.519 4.470 -0.024 0.000 0.247 77 S C 1.655 176.246 174.600 -0.015 0.000 1.063 77 S CA 1.314 59.500 58.200 -0.024 0.000 0.857 77 S CB 0.949 64.176 63.200 0.045 0.000 0.800 77 S HN -0.422 7.624 8.310 -0.141 0.180 0.540 78 C N 3.710 123.008 119.300 -0.003 0.000 2.432 78 C HA -0.268 4.298 4.460 0.176 0.000 0.277 78 C C 1.857 176.809 174.990 -0.064 0.000 1.249 78 C CA 3.486 62.561 59.018 0.096 0.000 1.725 78 C CB -1.752 26.190 27.740 0.337 0.000 2.028 78 C HN 0.908 8.994 8.230 -0.058 0.110 0.477 79 R N -0.072 120.269 120.500 -0.265 0.000 2.090 79 R HA -0.190 3.903 4.340 -0.411 0.000 0.228 79 R C 2.923 179.092 176.300 -0.219 0.000 1.110 79 R CA 3.037 58.919 56.100 -0.365 0.000 0.973 79 R CB -0.263 29.720 30.300 -0.528 0.000 0.869 79 R HN -0.432 7.492 8.270 -0.382 0.117 0.440 80 L N -1.732 119.395 121.223 -0.159 0.000 2.191 80 L HA -0.264 4.010 4.340 -0.110 0.000 0.212 80 L C 1.242 178.072 176.870 -0.066 0.000 1.103 80 L CA 2.777 57.556 54.840 -0.101 0.000 0.769 80 L CB -0.075 41.939 42.059 -0.075 0.000 0.908 80 L HN -0.174 7.955 8.230 -0.168 0.000 0.438 81 R N -2.795 117.674 120.500 -0.052 0.000 2.062 81 R HA -0.016 4.313 4.340 -0.018 0.000 0.218 81 R C 1.671 177.958 176.300 -0.022 0.000 1.161 81 R CA 2.121 58.207 56.100 -0.023 0.000 0.994 81 R CB 0.194 30.491 30.300 -0.005 0.000 0.888 81 R HN -0.379 7.730 8.270 -0.059 0.125 0.442 82 K N -2.701 117.685 120.400 -0.023 0.000 2.001 82 K HA -0.125 4.198 4.320 0.004 0.000 0.208 82 K C 0.633 177.208 176.600 -0.042 0.000 1.048 82 K CA 1.498 57.779 56.287 -0.011 0.000 0.932 82 K CB 0.684 33.202 32.500 0.031 0.000 0.715 82 K HN -0.016 8.115 8.250 -0.022 0.106 0.437 83 M N -0.797 118.736 119.600 -0.112 0.000 2.291 83 M HA -0.012 4.406 4.480 -0.104 0.000 0.324 83 M C -0.198 176.027 176.300 -0.125 0.000 1.148 83 M CA 1.127 56.340 55.300 -0.145 0.000 1.104 83 M CB 0.728 33.167 32.600 -0.268 0.000 1.483 83 M HN -0.436 7.668 8.290 -0.147 0.098 0.467 84 G N 3.182 111.897 108.800 -0.142 0.000 4.025 84 G HA2 -0.176 3.742 3.960 -0.070 0.000 0.195 84 G HA3 -0.176 3.659 3.960 -0.208 0.000 0.195 84 G C -1.136 173.641 174.900 -0.206 0.000 1.546 84 G CA -0.147 44.862 45.100 -0.152 0.000 1.007 84 G HN 0.397 8.593 8.290 -0.157 0.000 0.388 85 Y N 0.100 120.383 120.300 -0.030 0.000 2.243 85 Y HA 0.183 4.722 4.550 -0.018 0.000 0.315 85 Y C -1.039 174.852 175.900 -0.015 0.000 1.286 85 Y CA -0.582 57.506 58.100 -0.020 0.000 1.230 85 Y CB 1.592 40.042 38.460 -0.018 0.000 1.295 85 Y HN -0.323 7.989 8.280 0.055 0.000 0.401 86 T N 4.167 118.846 114.554 0.208 0.000 3.075 86 T HA 0.071 4.472 4.350 0.086 0.000 0.251 86 T C -0.825 173.927 174.700 0.085 0.000 0.979 86 T CA -0.025 62.139 62.100 0.106 0.000 1.033 86 T CB 1.104 70.012 68.868 0.067 0.000 1.104 86 T HN 0.078 8.464 8.240 0.243 0.000 0.473 87 K N 0.000 120.465 120.400 0.109 0.000 2.780 87 K HA 0.000 4.369 4.320 0.082 0.000 0.191 87 K CA 0.000 56.327 56.287 0.067 0.000 0.838 87 K CB 0.000 32.513 32.500 0.022 0.000 1.064 87 K HN 0.000 8.341 8.250 0.151 0.000 0.543