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 1v54_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.197 175.328 -0.218 0.000 0.993 2 H CA 0.000 55.821 56.048 -0.379 0.000 1.023 2 H CB 0.000 29.598 29.762 -0.273 0.000 1.292 3 Y N 0.581 120.670 120.300 -0.351 0.000 2.432 3 Y HA 0.258 4.808 4.550 0.000 0.000 0.322 3 Y C 0.807 176.677 175.900 -0.049 0.000 1.246 3 Y CA -0.821 57.159 58.100 -0.199 0.000 1.268 3 Y CB 0.382 38.663 38.460 -0.298 0.000 1.276 3 Y HN 0.266 nan 8.280 nan 0.000 0.499 4 E N 1.573 121.852 120.200 0.133 0.000 2.373 4 E HA 0.176 4.526 4.350 0.000 0.000 0.267 4 E C -0.757 175.873 176.600 0.050 0.000 1.032 4 E CA -0.084 56.353 56.400 0.062 0.000 0.889 4 E CB 0.767 30.474 29.700 0.013 0.000 0.984 4 E HN 0.662 nan 8.360 nan 0.000 0.425 5 E N -0.134 120.089 120.200 0.039 0.000 2.359 5 E HA 0.690 5.040 4.350 0.000 0.000 0.266 5 E C -0.175 176.426 176.600 0.001 0.000 0.920 5 E CA -1.005 55.412 56.400 0.027 0.000 0.788 5 E CB 2.068 31.800 29.700 0.052 0.000 1.279 5 E HN 0.610 nan 8.360 nan 0.000 0.438 6 G N 1.046 109.841 108.800 -0.008 0.000 2.541 6 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 6 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 6 G C -2.942 171.936 174.900 -0.037 0.000 1.286 6 G CA -1.340 43.749 45.100 -0.018 0.000 0.894 6 G HN 0.346 nan 8.290 nan 0.000 0.575 7 P HA 0.353 nan 4.420 nan 0.000 0.262 7 P C 1.141 178.400 177.300 -0.067 0.000 1.182 7 P CA 2.257 65.329 63.100 -0.046 0.000 0.761 7 P CB 0.620 32.300 31.700 -0.033 0.000 0.795 8 G N 2.583 111.324 108.800 -0.099 0.000 2.184 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 8 G C 0.969 175.769 174.900 -0.166 0.000 0.975 8 G CA 0.140 45.155 45.100 -0.140 0.000 0.642 8 G HN 0.510 nan 8.290 nan 0.000 0.536 9 K N 0.164 120.482 120.400 -0.136 0.000 2.412 9 K HA 0.118 4.438 4.320 0.000 0.000 0.202 9 K C 1.202 177.718 176.600 -0.140 0.000 1.102 9 K CA 0.653 56.865 56.287 -0.126 0.000 1.027 9 K CB 0.240 32.697 32.500 -0.070 0.000 0.931 9 K HN 0.601 nan 8.250 nan 0.000 0.557 10 N N 1.760 120.373 118.700 -0.145 0.000 2.451 10 N HA 0.081 4.821 4.740 0.000 0.000 0.264 10 N C 0.197 175.595 175.510 -0.187 0.000 1.167 10 N CA -0.268 52.703 53.050 -0.132 0.000 0.898 10 N CB -0.430 38.010 38.487 -0.078 0.000 1.176 10 N HN 0.206 nan 8.380 nan 0.000 0.507 11 I N -4.452 115.946 120.570 -0.287 0.000 2.865 11 I HA 0.519 4.689 4.170 0.000 0.000 0.302 11 I C -1.985 173.906 176.117 -0.377 0.000 1.140 11 I CA -2.117 58.939 61.300 -0.406 0.000 1.021 11 I CB 2.308 39.799 38.000 -0.849 0.000 1.233 11 I HN -0.342 nan 8.210 nan 0.000 0.427 12 P HA 0.103 nan 4.420 nan 0.000 0.245 12 P C -0.243 177.033 177.300 -0.039 0.000 1.212 12 P CA 0.669 63.701 63.100 -0.112 0.000 0.774 12 P CB -0.174 31.509 31.700 -0.027 0.000 0.999 13 F N -1.583 118.287 119.950 -0.132 0.000 2.556 13 F HA 0.740 5.267 4.527 0.000 0.000 0.327 13 F C 0.098 175.842 175.800 -0.094 0.000 1.059 13 F CA -1.729 56.196 58.000 -0.126 0.000 0.953 13 F CB 0.820 39.718 39.000 -0.170 0.000 1.227 13 F HN -0.351 nan 8.300 nan 0.000 0.478 14 S N 0.491 116.227 115.700 0.059 0.000 2.554 14 S HA 0.523 4.993 4.470 0.000 0.000 0.278 14 S C 0.101 174.731 174.600 0.051 0.000 1.242 14 S CA -0.244 57.945 58.200 -0.019 0.000 1.051 14 S CB 1.233 64.430 63.200 -0.004 0.000 0.986 14 S HN 1.164 nan 8.310 nan 0.000 0.502 15 V N 2.393 122.292 119.914 -0.024 0.000 3.070 15 V HA 0.485 4.605 4.120 0.000 0.000 0.345 15 V C 1.193 177.268 176.094 -0.031 0.000 1.403 15 V CA -0.092 62.210 62.300 0.003 0.000 1.155 15 V CB 0.023 31.842 31.823 -0.005 0.000 1.140 15 V HN 0.736 nan 8.190 nan 0.000 0.505 16 E N 1.946 122.130 120.200 -0.027 0.000 2.106 16 E HA -0.058 4.292 4.350 0.000 0.000 0.192 16 E C 0.974 177.557 176.600 -0.028 0.000 0.984 16 E CA 1.081 57.465 56.400 -0.027 0.000 0.806 16 E CB 0.067 29.756 29.700 -0.017 0.000 0.750 16 E HN 0.759 nan 8.360 nan 0.000 0.458 17 N N -0.126 118.560 118.700 -0.024 0.000 2.442 17 N HA 0.031 4.771 4.740 0.000 0.000 0.274 17 N C 0.349 175.794 175.510 -0.108 0.000 1.002 17 N CA -0.113 52.916 53.050 -0.035 0.000 0.910 17 N CB 1.049 39.557 38.487 0.034 0.000 1.244 17 N HN 0.089 nan 8.380 nan 0.000 0.492 18 K N 2.442 122.674 120.400 -0.280 0.000 2.280 18 K HA -0.071 4.249 4.320 0.000 0.000 0.202 18 K C 0.802 177.086 176.600 -0.526 0.000 1.047 18 K CA 0.974 56.982 56.287 -0.465 0.000 0.942 18 K CB 0.003 32.084 32.500 -0.698 0.000 0.739 18 K HN 0.515 nan 8.250 nan 0.000 0.457 19 W N 1.216 122.530 121.300 0.024 0.000 2.494 19 W HA 0.204 4.864 4.660 -0.000 0.000 0.286 19 W C 2.594 179.126 176.519 0.022 0.000 1.218 19 W CA -0.222 57.135 57.345 0.020 0.000 1.313 19 W CB 0.032 29.502 29.460 0.015 0.000 1.105 19 W HN -0.052 nan 8.180 nan 0.000 0.561 20 R N 0.704 121.310 120.500 0.177 0.000 2.092 20 R HA -0.161 4.179 4.340 0.000 0.000 0.231 20 R C 2.135 178.482 176.300 0.077 0.000 1.119 20 R CA 1.339 57.509 56.100 0.116 0.000 0.970 20 R CB -0.624 29.726 30.300 0.083 0.000 0.864 20 R HN 0.194 nan 8.270 nan 0.000 0.440 21 L N 1.046 122.294 121.223 0.041 0.000 2.046 21 L HA -0.164 4.176 4.340 0.000 0.000 0.208 21 L C 2.071 178.957 176.870 0.028 0.000 1.077 21 L CA 1.506 56.363 54.840 0.028 0.000 0.747 21 L CB -0.626 41.435 42.059 0.005 0.000 0.896 21 L HN 0.191 nan 8.230 nan 0.000 0.432 22 L N -0.047 121.204 121.223 0.047 0.000 2.046 22 L HA -0.103 4.237 4.340 0.000 0.000 0.208 22 L C 2.496 179.431 176.870 0.108 0.000 1.077 22 L CA 2.089 56.984 54.840 0.092 0.000 0.747 22 L CB -1.158 41.012 42.059 0.185 0.000 0.896 22 L HN 0.311 nan 8.230 nan 0.000 0.432 23 A N -0.972 121.916 122.820 0.114 0.000 1.877 23 A HA -0.197 4.123 4.320 0.000 0.000 0.216 23 A C 2.214 179.837 177.584 0.066 0.000 1.186 23 A CA 2.016 54.108 52.037 0.092 0.000 0.620 23 A CB -0.500 18.554 19.000 0.089 0.000 0.822 23 A HN 0.454 nan 8.150 nan 0.000 0.443 24 M N -0.841 118.784 119.600 0.041 0.000 2.086 24 M HA -0.111 4.369 4.480 0.000 0.000 0.261 24 M C 2.355 178.652 176.300 -0.005 0.000 1.067 24 M CA 1.643 56.943 55.300 -0.001 0.000 1.116 24 M CB -1.221 31.352 32.600 -0.045 0.000 1.348 24 M HN 0.456 nan 8.290 nan 0.000 0.407 25 M N -1.136 118.469 119.600 0.008 0.000 2.159 25 M HA -0.169 4.311 4.480 0.000 0.000 0.263 25 M C 2.079 178.539 176.300 0.267 0.000 1.063 25 M CA 1.460 56.833 55.300 0.121 0.000 1.110 25 M CB -0.746 31.961 32.600 0.179 0.000 1.374 25 M HN 0.262 nan 8.290 nan 0.000 0.411 26 T N 1.212 115.870 114.554 0.173 0.000 2.737 26 T HA -0.056 4.294 4.350 0.000 0.000 0.265 26 T C 1.805 176.585 174.700 0.133 0.000 1.038 26 T CA 1.102 63.295 62.100 0.156 0.000 1.144 26 T CB -0.193 68.740 68.868 0.107 0.000 0.866 26 T HN 0.300 nan 8.240 nan 0.000 0.434 27 L N -0.308 120.974 121.223 0.098 0.000 2.027 27 L HA -0.014 4.326 4.340 0.000 0.000 0.206 27 L C 2.232 179.143 176.870 0.068 0.000 1.074 27 L CA 1.268 56.149 54.840 0.068 0.000 0.745 27 L CB -0.570 41.519 42.059 0.051 0.000 0.898 27 L HN 0.216 nan 8.230 nan 0.000 0.433 28 F N 0.729 120.600 119.950 -0.131 0.000 2.026 28 F HA -0.266 4.261 4.527 0.000 0.000 0.296 28 F C 2.233 177.874 175.800 -0.264 0.000 1.133 28 F CA 1.727 59.558 58.000 -0.281 0.000 1.188 28 F CB -0.544 38.146 39.000 -0.517 0.000 0.968 28 F HN -0.150 nan 8.300 nan 0.000 0.476 29 F N 0.177 120.163 119.950 0.061 0.000 2.234 29 F HA 0.002 4.529 4.527 0.000 0.000 0.299 29 F C 2.622 178.422 175.800 0.000 0.000 1.087 29 F CA 0.972 58.952 58.000 -0.034 0.000 1.340 29 F CB -1.205 37.817 39.000 0.037 0.000 1.031 29 F HN 0.102 nan 8.300 nan 0.000 0.500 30 G N -0.225 108.691 108.800 0.193 0.000 2.402 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 30 G C 1.776 176.761 174.900 0.141 0.000 1.162 30 G CA 1.010 46.210 45.100 0.167 0.000 0.777 30 G HN 0.429 nan 8.290 nan 0.000 0.539 31 S N 0.768 116.491 115.700 0.037 0.000 2.382 31 S HA 0.029 4.499 4.470 0.000 0.000 0.228 31 S C 2.464 177.065 174.600 0.001 0.000 1.027 31 S CA 1.571 59.763 58.200 -0.012 0.000 0.991 31 S CB -0.854 62.303 63.200 -0.073 0.000 0.823 31 S HN 0.427 nan 8.310 nan 0.000 0.469 32 G N 0.722 109.499 108.800 -0.037 0.000 2.421 32 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 32 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 32 G C 1.219 176.202 174.900 0.138 0.000 1.171 32 G CA 0.794 45.885 45.100 -0.015 0.000 0.775 32 G HN 0.518 nan 8.290 nan 0.000 0.543 33 F N 2.294 122.292 119.950 0.079 0.000 2.186 33 F HA 0.153 4.680 4.527 0.000 0.000 0.299 33 F C 2.714 178.698 175.800 0.306 0.000 1.090 33 F CA 1.196 59.298 58.000 0.171 0.000 1.307 33 F CB -0.035 39.067 39.000 0.169 0.000 1.019 33 F HN 0.218 nan 8.300 nan 0.000 0.489 34 A N 0.130 123.161 122.820 0.351 0.000 1.968 34 A HA 0.084 4.404 4.320 0.000 0.000 0.217 34 A C 2.405 180.224 177.584 0.393 0.000 1.169 34 A CA 1.158 53.436 52.037 0.401 0.000 0.638 34 A CB -1.403 17.772 19.000 0.291 0.000 0.812 34 A HN 0.444 nan 8.150 nan 0.000 0.446 35 A N 0.849 123.777 122.820 0.179 0.000 1.884 35 A HA -0.161 4.159 4.320 0.000 0.000 0.219 35 A C 0.279 177.917 177.584 0.090 0.000 1.197 35 A CA 2.243 54.350 52.037 0.116 0.000 0.637 35 A CB -1.866 17.146 19.000 0.019 0.000 0.827 35 A HN 0.453 nan 8.150 nan 0.000 0.450 36 P HA -0.122 nan 4.420 nan 0.000 0.215 36 P C 1.068 178.213 177.300 -0.259 0.000 1.153 36 P CA 1.123 64.087 63.100 -0.227 0.000 0.853 36 P CB -0.206 31.230 31.700 -0.440 0.000 0.788 37 F N -2.215 117.688 119.950 -0.078 0.000 2.134 37 F HA -0.133 4.394 4.527 0.000 0.000 0.299 37 F C 2.001 177.673 175.800 -0.213 0.000 1.097 37 F CA 1.206 59.114 58.000 -0.154 0.000 1.264 37 F CB -1.256 37.628 39.000 -0.193 0.000 1.001 37 F HN -0.156 nan 8.300 nan 0.000 0.479 38 F N -0.274 119.756 119.950 0.133 0.000 2.407 38 F HA -0.054 4.473 4.527 0.000 0.000 0.299 38 F C 2.179 178.016 175.800 0.062 0.000 1.097 38 F CA 0.783 58.834 58.000 0.084 0.000 1.422 38 F CB -0.674 38.362 39.000 0.060 0.000 1.067 38 F HN -0.077 nan 8.300 nan 0.000 0.539 39 I N -1.315 119.342 120.570 0.145 0.000 2.406 39 I HA -0.198 3.972 4.170 0.000 0.000 0.249 39 I C 2.238 178.405 176.117 0.083 0.000 1.122 39 I CA 0.559 61.922 61.300 0.104 0.000 1.431 39 I CB -0.411 37.611 38.000 0.036 0.000 1.087 39 I HN -0.126 nan 8.210 nan 0.000 0.424 40 V N 1.165 121.078 119.914 -0.003 0.000 2.343 40 V HA -0.304 3.816 4.120 0.000 0.000 0.247 40 V C 2.668 178.752 176.094 -0.017 0.000 1.051 40 V CA 2.099 64.378 62.300 -0.035 0.000 1.036 40 V CB -0.731 31.040 31.823 -0.086 0.000 0.654 40 V HN 0.437 nan 8.190 nan 0.000 0.451 41 R N -0.496 119.988 120.500 -0.027 0.000 2.081 41 R HA -0.252 4.088 4.340 0.000 0.000 0.235 41 R C 2.385 178.708 176.300 0.039 0.000 1.131 41 R CA 2.277 58.356 56.100 -0.035 0.000 0.960 41 R CB -0.484 29.739 30.300 -0.128 0.000 0.856 41 R HN 0.731 nan 8.270 nan 0.000 0.436 42 H N 0.221 119.292 119.070 0.001 0.000 2.353 42 H HA -0.069 4.487 4.556 0.000 0.000 0.300 42 H C 1.906 177.234 175.328 0.001 0.000 1.090 42 H CA 2.018 58.076 56.048 0.017 0.000 1.327 42 H CB 0.054 29.838 29.762 0.036 0.000 1.383 42 H HN 0.211 nan 8.280 nan 0.000 0.508 43 Q N 0.134 119.884 119.800 -0.082 0.000 2.167 43 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 43 Q C 2.614 178.539 176.000 -0.124 0.000 0.970 43 Q CA 1.070 56.786 55.803 -0.145 0.000 0.855 43 Q CB -0.073 28.639 28.738 -0.045 0.000 0.911 43 Q HN 0.550 nan 8.270 nan 0.000 0.438 44 L N -0.172 121.002 121.223 -0.081 0.000 2.156 44 L HA -0.070 4.270 4.340 0.000 0.000 0.208 44 L C 1.871 178.700 176.870 -0.069 0.000 1.095 44 L CA 0.592 55.394 54.840 -0.064 0.000 0.770 44 L CB -0.209 41.822 42.059 -0.046 0.000 0.914 44 L HN 0.148 nan 8.230 nan 0.000 0.439 45 L N -0.647 120.528 121.223 -0.079 0.000 2.627 45 L HA -0.016 4.324 4.340 0.000 0.000 0.232 45 L C 1.889 178.702 176.870 -0.094 0.000 1.150 45 L CA 0.281 55.082 54.840 -0.065 0.000 0.917 45 L CB -0.159 41.884 42.059 -0.027 0.000 1.104 45 L HN 0.189 nan 8.230 nan 0.000 0.445 46 K N 0.068 120.382 120.400 -0.144 0.000 2.214 46 K HA 0.144 4.464 4.320 0.000 0.000 0.201 46 K C 0.559 177.109 176.600 -0.084 0.000 1.049 46 K CA 0.419 56.622 56.287 -0.141 0.000 0.978 46 K CB 0.685 33.053 32.500 -0.220 0.000 0.842 46 K HN 0.010 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.353 120.400 -0.078 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 47 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543