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 1fvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD V 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 S HA 0.000 4.475 4.470 0.008 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 V N -0.892 119.032 119.914 0.016 0.000 6.568 2 V HA 0.677 4.810 4.120 0.020 0.000 0.285 2 V C -1.694 174.413 176.094 0.021 0.000 1.659 2 V CA -1.208 61.105 62.300 0.022 0.000 0.618 2 V CB 1.069 32.910 31.823 0.031 0.000 1.519 2 V HN -0.043 8.157 8.190 0.016 0.000 0.382 3 S N 0.301 116.017 115.700 0.027 0.000 2.681 3 S HA 0.276 4.756 4.470 0.017 0.000 0.299 3 S C 0.012 174.619 174.600 0.013 0.000 1.113 3 S CA -0.697 57.516 58.200 0.021 0.000 1.013 3 S CB 2.581 65.799 63.200 0.030 0.000 1.076 3 S HN -0.279 8.053 8.310 0.036 0.000 0.534 4 E N 3.061 123.263 120.200 0.004 0.000 2.085 4 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 4 E C 2.280 178.855 176.600 -0.041 0.000 0.994 4 E CA 3.018 59.413 56.400 -0.009 0.000 0.801 4 E CB -0.118 29.577 29.700 -0.009 0.000 0.743 4 E HN 0.507 8.871 8.360 0.006 0.000 0.453 5 I N -1.199 119.345 120.570 -0.044 0.000 2.163 5 I HA -0.361 3.690 4.170 -0.197 0.000 0.240 5 I C 2.018 178.020 176.117 -0.191 0.000 1.081 5 I CA 3.761 64.987 61.300 -0.124 0.000 1.353 5 I CB -0.508 37.493 38.000 0.002 0.000 1.054 5 I HN -0.444 7.750 8.210 -0.012 0.009 0.407 6 Q N -0.037 119.784 119.800 0.035 0.000 2.124 6 Q HA -0.276 4.278 4.340 0.357 0.000 0.202 6 Q C 2.181 178.223 176.000 0.069 0.000 0.977 6 Q CA 2.976 58.865 55.803 0.144 0.000 0.850 6 Q CB -0.874 27.932 28.738 0.112 0.000 0.901 6 Q HN 0.103 8.402 8.270 0.049 0.000 0.429 7 L N -0.476 120.758 121.223 0.019 0.000 2.046 7 L HA -0.320 4.045 4.340 0.041 0.000 0.208 7 L C 1.885 178.780 176.870 0.041 0.000 1.077 7 L CA 3.500 58.359 54.840 0.030 0.000 0.747 7 L CB -0.107 41.965 42.059 0.023 0.000 0.896 7 L HN 0.491 8.605 8.230 0.007 0.121 0.432 8 M N -2.928 116.660 119.600 -0.019 0.000 2.132 8 M HA -0.484 4.122 4.480 0.209 0.000 0.263 8 M C 2.243 178.585 176.300 0.069 0.000 1.065 8 M CA 2.719 58.048 55.300 0.049 0.000 1.122 8 M CB -1.096 31.451 32.600 -0.088 0.000 1.365 8 M HN -0.670 7.567 8.290 -0.087 0.000 0.411 9 H N -2.142 116.993 119.070 0.109 0.000 2.353 9 H HA -0.241 4.360 4.556 0.075 0.000 0.300 9 H C 3.368 178.717 175.328 0.036 0.000 1.090 9 H CA 2.830 58.919 56.048 0.067 0.000 1.327 9 H CB -0.416 29.375 29.762 0.048 0.000 1.383 9 H HN -0.390 7.717 8.280 -0.288 0.000 0.508 10 N N 0.081 118.875 118.700 0.156 0.000 2.166 10 N HA -0.240 4.552 4.740 0.087 0.000 0.186 10 N C 1.831 177.396 175.510 0.091 0.000 1.019 10 N CA 3.291 56.396 53.050 0.092 0.000 0.856 10 N CB 0.274 38.797 38.487 0.061 0.000 0.993 10 N HN 0.130 8.603 8.380 0.154 0.000 0.426 11 L N -3.515 117.748 121.223 0.066 0.000 2.728 11 L HA 0.202 4.647 4.340 0.176 0.000 0.235 11 L C -0.309 176.308 176.870 -0.421 0.000 1.197 11 L CA -0.680 54.192 54.840 0.053 0.000 0.992 11 L CB 0.171 42.278 42.059 0.081 0.000 1.263 11 L HN -0.626 7.570 8.230 0.080 0.082 0.484 12 G N -1.903 106.689 108.800 -0.346 0.000 4.432 12 G HA2 0.275 3.469 3.960 -1.276 0.000 0.294 12 G HA3 0.275 4.245 3.960 -0.069 -0.052 0.294 12 G C -1.114 173.584 174.900 -0.336 0.000 1.141 12 G CA -0.006 44.783 45.100 -0.518 0.000 0.895 12 G HN -0.505 7.550 8.290 -0.082 0.185 0.548 13 K N -0.965 119.153 120.400 -0.469 0.000 2.824 13 K HA 0.152 4.324 4.320 -0.246 0.000 0.178 13 K C -0.400 175.991 176.600 -0.348 0.000 1.749 13 K CA 1.216 57.328 56.287 -0.291 0.000 1.342 13 K CB 0.032 32.470 32.500 -0.103 0.000 1.902 13 K HN -0.358 7.491 8.250 -0.669 0.000 0.618 14 H N 2.258 121.228 119.070 -0.166 0.000 2.353 14 H HA -0.405 4.095 4.556 -0.094 0.000 0.298 14 H C 1.797 177.050 175.328 -0.124 0.000 1.103 14 H CA 2.720 58.690 56.048 -0.129 0.000 1.293 14 H CB -1.151 28.531 29.762 -0.134 0.000 1.372 14 H HN -0.025 8.078 8.280 -0.295 0.000 0.501 15 L N -1.750 119.119 121.223 -0.590 0.000 2.107 15 L HA -0.453 3.806 4.340 -0.135 0.000 0.242 15 L C 1.157 177.955 176.870 -0.119 0.000 1.115 15 L CA 2.718 57.384 54.840 -0.290 0.000 0.842 15 L CB -0.564 41.249 42.059 -0.411 0.000 0.941 15 L HN 0.010 7.298 8.230 -1.548 0.013 0.448 16 N N -7.649 110.979 118.700 -0.121 0.000 2.636 16 N HA -0.080 4.634 4.740 -0.043 0.000 0.356 16 N C -1.067 174.411 175.510 -0.054 0.000 0.580 16 N CA 0.736 53.751 53.050 -0.060 0.000 1.588 16 N CB 0.774 39.238 38.487 -0.038 0.000 1.421 16 N HN -0.108 8.171 8.380 -0.168 0.000 1.781 17 S N -2.810 112.860 115.700 -0.050 0.000 5.037 17 S HA 0.065 4.511 4.470 -0.041 0.000 0.158 17 S C -0.368 174.218 174.600 -0.024 0.000 1.095 17 S CA 1.040 59.219 58.200 -0.035 0.000 1.338 17 S CB 0.236 63.423 63.200 -0.021 0.000 1.762 17 S HN -0.306 7.974 8.310 -0.051 0.000 0.498 18 M N -0.342 119.250 119.600 -0.013 0.000 2.510 18 M HA 0.204 4.688 4.480 0.007 0.000 0.256 18 M C 0.564 176.873 176.300 0.014 0.000 1.132 18 M CA 2.404 57.706 55.300 0.003 0.000 1.105 18 M CB 0.117 32.721 32.600 0.007 0.000 1.375 18 M HN -0.190 8.091 8.290 -0.014 0.000 0.477 19 E N 0.708 120.906 120.200 -0.003 0.000 2.077 19 E HA -0.320 4.241 4.350 0.052 -0.180 0.193 19 E C 2.356 178.981 176.600 0.042 0.000 0.989 19 E CA 3.647 60.056 56.400 0.016 0.000 0.800 19 E CB -0.403 29.275 29.700 -0.036 0.000 0.746 19 E HN 0.385 8.733 8.360 -0.021 0.000 0.452 20 R N -3.075 117.400 120.500 -0.041 0.000 2.120 20 R HA -0.220 4.108 4.340 -0.021 0.000 0.234 20 R C 1.677 178.051 176.300 0.123 0.000 1.123 20 R CA 2.712 58.805 56.100 -0.012 0.000 0.975 20 R CB -1.300 28.929 30.300 -0.119 0.000 0.866 20 R HN 0.234 8.454 8.270 -0.083 0.000 0.446 21 V N 0.398 120.356 119.914 0.074 0.000 2.295 21 V HA -0.481 3.684 4.120 0.076 0.000 0.246 21 V C 1.330 177.483 176.094 0.098 0.000 1.049 21 V CA 3.701 66.046 62.300 0.076 0.000 1.024 21 V CB -0.129 31.719 31.823 0.043 0.000 0.648 21 V HN -0.409 7.702 8.190 0.037 0.101 0.447 22 E N -2.065 118.197 120.200 0.103 0.000 2.158 22 E HA -0.242 4.143 4.350 0.057 0.000 0.191 22 E C 1.763 178.439 176.600 0.126 0.000 0.982 22 E CA 1.976 58.430 56.400 0.090 0.000 0.823 22 E CB -0.219 29.525 29.700 0.073 0.000 0.766 22 E HN -0.735 7.682 8.360 0.095 0.000 0.468 23 W N 1.877 123.166 121.300 -0.018 0.000 2.388 23 W HA -0.300 4.354 4.660 -0.009 0.000 0.294 23 W C 1.819 178.333 176.519 -0.008 0.000 1.212 23 W CA 4.160 61.496 57.345 -0.015 0.000 1.271 23 W CB 0.463 29.903 29.460 -0.034 0.000 1.126 23 W HN 0.196 8.580 8.180 0.340 0.000 0.535 24 L N -6.184 115.229 121.223 0.316 0.000 2.465 24 L HA 0.070 4.480 4.340 0.117 0.000 0.224 24 L C 0.399 177.257 176.870 -0.020 0.000 1.145 24 L CA 2.464 57.398 54.840 0.157 0.000 0.834 24 L CB -0.557 41.641 42.059 0.232 0.000 0.944 24 L HN -0.203 8.244 8.230 0.362 0.000 0.451 25 R N -2.571 117.907 120.500 -0.037 0.000 2.243 25 R HA 0.170 4.477 4.340 -0.055 0.000 0.193 25 R C 1.812 178.055 176.300 -0.095 0.000 0.933 25 R CA 0.777 56.845 56.100 -0.053 0.000 1.105 25 R CB 0.960 31.253 30.300 -0.012 0.000 1.169 25 R HN -0.629 7.471 8.270 -0.004 0.167 0.599 26 K N -0.022 120.319 120.400 -0.099 0.000 2.366 26 K HA -0.087 4.183 4.320 -0.084 0.000 0.198 26 K C 0.744 177.233 176.600 -0.186 0.000 1.044 26 K CA 1.639 57.862 56.287 -0.107 0.000 0.973 26 K CB -0.637 31.828 32.500 -0.058 0.000 0.767 26 K HN 0.281 8.384 8.250 -0.068 0.107 0.475 27 K N -0.442 119.757 120.400 -0.335 0.000 1.991 27 K HA -0.301 3.883 4.320 -0.413 -0.112 0.212 27 K C 2.046 178.482 176.600 -0.274 0.000 1.049 27 K CA 3.290 59.309 56.287 -0.447 0.000 0.932 27 K CB -0.637 31.357 32.500 -0.844 0.000 0.717 27 K HN -0.786 7.205 8.250 -0.372 0.037 0.441 28 L N -6.569 114.513 121.223 -0.235 0.000 2.127 28 L HA -0.192 4.061 4.340 -0.145 0.000 0.211 28 L C 1.858 178.664 176.870 -0.107 0.000 1.089 28 L CA 2.461 57.211 54.840 -0.149 0.000 0.757 28 L CB -0.742 41.244 42.059 -0.122 0.000 0.899 28 L HN -0.188 7.883 8.230 -0.264 0.000 0.434 29 Q N -2.745 116.994 119.800 -0.102 0.000 2.062 29 Q HA -0.128 4.177 4.340 -0.058 0.000 0.196 29 Q C 0.719 176.679 176.000 -0.067 0.000 0.967 29 Q CA 1.999 57.760 55.803 -0.071 0.000 0.832 29 Q CB 0.908 29.609 28.738 -0.061 0.000 0.899 29 Q HN -0.258 7.835 8.270 -0.120 0.105 0.442 30 D N -0.453 119.898 120.400 -0.082 0.000 2.402 30 D HA 0.302 4.910 4.640 -0.052 0.000 0.252 30 D C -1.113 175.136 176.300 -0.086 0.000 1.294 30 D CA -0.322 53.638 54.000 -0.066 0.000 0.948 30 D CB 1.862 42.633 40.800 -0.047 0.000 1.202 30 D HN 0.177 8.375 8.370 -0.104 0.109 0.561 31 V N 0.000 119.867 119.914 -0.078 0.000 2.409 31 V HA 0.000 4.107 4.120 -0.132 -0.066 0.244 31 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 31 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 31 V HN 0.000 8.152 8.190 -0.064 0.000 0.556