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 1vsz_1_R DATA FIRST_RESID 37 DATA SEQUENCE GPHMISRVNG IRAHRNRILL EQAAITTTPR NNLNPRSWPA ALVYQESPAP DATA SEQUENCE TTVV 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 174.919 174.900 0.032 0.000 0.946 37 G CA 0.000 45.107 45.100 0.012 0.000 0.502 38 P HA 0.683 nan 4.420 nan 0.000 0.297 38 P C -1.433 175.945 177.300 0.131 0.000 1.342 38 P CA -0.046 63.093 63.100 0.065 0.000 0.801 38 P CB 1.615 33.343 31.700 0.046 0.000 0.920 39 H N 2.678 121.750 119.070 0.004 0.000 2.665 39 H HA 0.189 4.745 4.556 -0.000 0.000 0.248 39 H C 0.963 176.294 175.328 0.006 0.000 1.175 39 H CA -0.131 55.920 56.048 0.006 0.000 0.952 39 H CB 0.444 30.209 29.762 0.005 0.000 1.883 39 H HN 0.193 nan 8.280 nan 0.000 0.623 40 M N -0.241 119.367 119.600 0.014 0.000 2.369 40 M HA 0.093 4.573 4.480 -0.000 0.000 0.254 40 M C 2.019 178.289 176.300 -0.050 0.000 1.136 40 M CA 1.190 56.460 55.300 -0.051 0.000 1.190 40 M CB -1.696 30.895 32.600 -0.016 0.000 1.289 40 M HN 0.226 nan 8.290 nan 0.000 0.468 41 I N 1.582 122.151 120.570 -0.002 0.000 2.730 41 I HA -0.198 3.972 4.170 -0.000 0.000 0.266 41 I C 2.322 178.448 176.117 0.015 0.000 1.228 41 I CA 1.468 62.773 61.300 0.008 0.000 1.445 41 I CB -0.923 37.091 38.000 0.024 0.000 1.102 41 I HN 0.453 nan 8.210 nan 0.000 0.464 42 S N 1.784 117.493 115.700 0.015 0.000 2.344 42 S HA -0.220 4.250 4.470 -0.000 0.000 0.217 42 S C 2.111 176.695 174.600 -0.026 0.000 1.033 42 S CA 1.085 59.310 58.200 0.042 0.000 1.017 42 S CB -0.541 62.719 63.200 0.101 0.000 0.941 42 S HN 0.509 nan 8.310 nan 0.000 0.430 43 R N 1.680 122.103 120.500 -0.129 0.000 2.092 43 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 43 R C 2.059 178.335 176.300 -0.040 0.000 1.140 43 R CA 1.745 57.791 56.100 -0.090 0.000 0.910 43 R CB -1.535 28.689 30.300 -0.127 0.000 0.822 43 R HN 0.310 nan 8.270 nan 0.000 0.433 44 V N 1.428 121.314 119.914 -0.047 0.000 2.315 44 V HA -0.412 3.708 4.120 -0.000 0.000 0.225 44 V C 1.928 178.024 176.094 0.003 0.000 0.952 44 V CA 2.526 64.813 62.300 -0.022 0.000 1.020 44 V CB -0.848 30.962 31.823 -0.020 0.000 0.677 44 V HN 0.580 nan 8.190 nan 0.000 0.511 45 N N 0.392 119.099 118.700 0.011 0.000 2.182 45 N HA -0.162 4.578 4.740 -0.000 0.000 0.192 45 N C 1.537 177.073 175.510 0.044 0.000 1.007 45 N CA 1.500 54.565 53.050 0.025 0.000 0.873 45 N CB -0.578 37.924 38.487 0.025 0.000 0.998 45 N HN 0.625 nan 8.380 nan 0.000 0.436 46 G N -0.425 108.404 108.800 0.049 0.000 2.625 46 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 46 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 46 G C 0.857 175.854 174.900 0.161 0.000 1.132 46 G CA 0.711 45.861 45.100 0.083 0.000 0.782 46 G HN 0.417 nan 8.290 nan 0.000 0.538 47 I N -2.457 118.189 120.570 0.127 0.000 3.941 47 I HA 0.423 4.593 4.170 -0.000 0.000 0.335 47 I C 1.897 178.132 176.117 0.196 0.000 1.402 47 I CA -0.711 60.693 61.300 0.173 0.000 1.112 47 I CB 0.382 38.334 38.000 -0.080 0.000 1.043 47 I HN -0.250 nan 8.210 nan 0.000 0.395 48 R N 2.606 123.192 120.500 0.144 0.000 2.055 48 R HA 0.242 4.582 4.340 -0.000 0.000 0.228 48 R C 1.543 177.907 176.300 0.107 0.000 1.143 48 R CA 1.260 57.416 56.100 0.092 0.000 0.945 48 R CB -1.317 29.014 30.300 0.051 0.000 0.841 48 R HN 0.405 nan 8.270 nan 0.000 0.429 49 A N 2.770 125.633 122.820 0.071 0.000 3.004 49 A HA 0.001 4.321 4.320 -0.000 0.000 0.254 49 A C 0.388 177.908 177.584 -0.107 0.000 1.857 49 A CA 0.350 52.380 52.037 -0.012 0.000 1.460 49 A CB -0.818 18.150 19.000 -0.053 0.000 0.963 49 A HN 0.362 nan 8.150 nan 0.000 0.624 50 H N -0.842 118.227 119.070 -0.001 0.000 1.955 50 H HA 0.131 4.687 4.556 -0.000 0.000 0.196 50 H C 1.934 177.260 175.328 -0.002 0.000 0.891 50 H CA 0.430 56.477 56.048 -0.002 0.000 1.001 50 H CB 0.275 30.036 29.762 -0.003 0.000 1.195 50 H HN 0.609 nan 8.280 nan 0.000 0.384 51 R N 1.364 121.951 120.500 0.145 0.000 2.120 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 51 R C 1.822 178.148 176.300 0.043 0.000 1.123 51 R CA 1.109 57.251 56.100 0.070 0.000 0.975 51 R CB 0.162 30.491 30.300 0.048 0.000 0.866 51 R HN 0.318 nan 8.270 nan 0.000 0.446 52 N N 0.370 119.093 118.700 0.039 0.000 2.022 52 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 52 N C 1.665 177.175 175.510 0.000 0.000 1.063 52 N CA 1.107 54.165 53.050 0.013 0.000 0.851 52 N CB -0.385 38.105 38.487 0.005 0.000 1.050 52 N HN 0.179 nan 8.380 nan 0.000 0.425 53 R N 0.940 121.429 120.500 -0.018 0.000 2.174 53 R HA -0.150 4.190 4.340 -0.000 0.000 0.253 53 R C 2.258 178.553 176.300 -0.008 0.000 1.165 53 R CA 0.972 57.056 56.100 -0.028 0.000 0.984 53 R CB -0.365 29.898 30.300 -0.060 0.000 0.873 53 R HN 0.324 nan 8.270 nan 0.000 0.456 54 I N 0.772 121.346 120.570 0.008 0.000 2.036 54 I HA -0.354 3.816 4.170 -0.000 0.000 0.231 54 I C 2.367 178.488 176.117 0.006 0.000 1.044 54 I CA 1.415 62.723 61.300 0.014 0.000 1.315 54 I CB -0.690 37.325 38.000 0.025 0.000 1.051 54 I HN 0.222 nan 8.210 nan 0.000 0.391 55 L N 0.288 121.516 121.223 0.008 0.000 2.171 55 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 55 L C 2.628 179.497 176.870 -0.001 0.000 1.084 55 L CA 1.425 56.268 54.840 0.004 0.000 0.771 55 L CB -0.784 41.278 42.059 0.006 0.000 0.890 55 L HN 0.379 nan 8.230 nan 0.000 0.437 56 L N -0.431 120.790 121.223 -0.003 0.000 2.027 56 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 56 L C 2.573 179.439 176.870 -0.007 0.000 1.074 56 L CA 1.391 56.227 54.840 -0.007 0.000 0.745 56 L CB -0.149 41.902 42.059 -0.012 0.000 0.898 56 L HN 0.223 nan 8.230 nan 0.000 0.433 57 E N -0.246 119.951 120.200 -0.006 0.000 1.993 57 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 57 E C 1.128 177.725 176.600 -0.004 0.000 0.999 57 E CA 0.999 57.396 56.400 -0.005 0.000 0.850 57 E CB -0.129 29.569 29.700 -0.004 0.000 0.796 57 E HN 0.449 nan 8.360 nan 0.000 0.482 58 Q N -0.310 119.489 119.800 -0.002 0.000 1.864 58 Q HA 0.024 4.364 4.340 -0.000 0.000 0.119 58 Q C -0.608 175.389 176.000 -0.004 0.000 0.689 58 Q CA 0.553 56.354 55.803 -0.003 0.000 1.071 58 Q CB -0.065 28.672 28.738 -0.001 0.000 1.364 58 Q HN 0.311 nan 8.270 nan 0.000 0.335 59 A N -0.997 121.820 122.820 -0.006 0.000 2.317 59 A HA 0.536 4.856 4.320 -0.000 0.000 0.225 59 A C 0.395 177.974 177.584 -0.008 0.000 2.493 59 A CA 0.095 52.127 52.037 -0.007 0.000 1.840 59 A CB -0.458 18.539 19.000 -0.006 0.000 0.584 59 A HN 0.373 nan 8.150 nan 0.000 0.821 60 A N 0.129 122.944 122.820 -0.008 0.000 2.050 60 A HA 0.487 4.807 4.320 -0.000 0.000 0.214 60 A C 1.169 178.747 177.584 -0.010 0.000 1.577 60 A CA 1.033 53.065 52.037 -0.009 0.000 0.752 60 A CB -0.450 18.545 19.000 -0.008 0.000 1.220 60 A HN 0.777 nan 8.150 nan 0.000 0.543 61 I N 1.761 122.325 120.570 -0.011 0.000 3.752 61 I HA 0.035 4.205 4.170 -0.000 0.000 0.313 61 I C 1.148 177.257 176.117 -0.015 0.000 1.304 61 I CA 0.881 62.174 61.300 -0.013 0.000 1.171 61 I CB -0.460 37.533 38.000 -0.012 0.000 1.038 61 I HN 0.310 nan 8.210 nan 0.000 0.427 62 T N -3.384 111.162 114.554 -0.014 0.000 3.380 62 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 62 T C 0.954 175.643 174.700 -0.019 0.000 1.082 62 T CA 0.011 62.101 62.100 -0.016 0.000 0.968 62 T CB -0.628 68.232 68.868 -0.014 0.000 1.027 62 T HN 0.196 nan 8.240 nan 0.000 0.575 63 T N 2.042 116.585 114.554 -0.019 0.000 3.629 63 T HA 0.240 4.590 4.350 -0.000 0.000 0.317 63 T C 1.121 175.805 174.700 -0.025 0.000 1.690 63 T CA -0.210 61.878 62.100 -0.021 0.000 1.276 63 T CB -0.385 68.473 68.868 -0.017 0.000 1.205 63 T HN 0.394 nan 8.240 nan 0.000 0.824 64 T N 2.633 117.168 114.554 -0.030 0.000 2.976 64 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 64 T C -0.818 173.854 174.700 -0.046 0.000 1.051 64 T CA 0.264 62.341 62.100 -0.038 0.000 1.141 64 T CB -0.023 68.820 68.868 -0.041 0.000 0.881 64 T HN 0.508 nan 8.240 nan 0.000 0.461 65 P HA 0.625 nan 4.420 nan 0.000 0.349 65 P C 0.114 177.392 177.300 -0.036 0.000 1.165 65 P CA -0.531 62.539 63.100 -0.050 0.000 0.767 65 P CB 1.670 33.337 31.700 -0.055 0.000 1.623 66 R N -0.208 120.273 120.500 -0.032 0.000 5.315 66 R HA -0.011 4.329 4.340 -0.000 0.000 0.063 66 R C -1.294 174.995 176.300 -0.018 0.000 0.683 66 R CA 0.152 56.238 56.100 -0.022 0.000 1.601 66 R CB -1.323 28.966 30.300 -0.019 0.000 0.912 66 R HN 0.502 nan 8.270 nan 0.000 0.422 67 N N 2.033 120.725 118.700 -0.014 0.000 2.469 67 N HA 0.444 5.184 4.740 -0.000 0.000 0.253 67 N C -0.401 175.107 175.510 -0.003 0.000 0.970 67 N CA -0.095 52.951 53.050 -0.007 0.000 0.940 67 N CB 1.067 39.552 38.487 -0.003 0.000 1.128 67 N HN 0.602 nan 8.380 nan 0.000 0.503 68 N N 2.233 120.932 118.700 -0.002 0.000 2.251 68 N HA -0.031 4.709 4.740 -0.000 0.000 0.323 68 N C -0.971 174.542 175.510 0.006 0.000 0.966 68 N CA -0.272 52.782 53.050 0.006 0.000 0.656 68 N CB 0.262 38.752 38.487 0.005 0.000 2.147 68 N HN 0.234 nan 8.380 nan 0.000 0.877 69 L N 2.392 123.615 121.223 -0.001 0.000 3.386 69 L HA -0.141 4.199 4.340 -0.000 0.000 0.686 69 L C -0.190 176.681 176.870 0.002 0.000 1.220 69 L CA 0.557 55.396 54.840 -0.000 0.000 1.165 69 L CB -2.452 39.609 42.059 0.003 0.000 1.730 69 L HN 0.640 nan 8.230 nan 0.000 0.889 70 N N -0.339 118.358 118.700 -0.005 0.000 2.791 70 N HA -0.100 4.640 4.740 -0.000 0.000 0.250 70 N C -1.164 174.349 175.510 0.005 0.000 1.082 70 N CA 0.899 53.947 53.050 -0.003 0.000 0.680 70 N CB -0.016 38.471 38.487 0.002 0.000 0.918 70 N HN 0.589 nan 8.380 nan 0.000 0.555 71 P HA 0.420 nan 4.420 nan 0.000 0.342 71 P C 0.184 177.497 177.300 0.021 0.000 1.384 71 P CA -0.076 63.039 63.100 0.024 0.000 0.837 71 P CB 0.837 32.551 31.700 0.023 0.000 2.025 72 R N -1.848 118.677 120.500 0.041 0.000 2.947 72 R HA 0.543 4.883 4.340 -0.000 0.000 0.253 72 R C -0.401 175.859 176.300 -0.067 0.000 1.208 72 R CA -0.643 55.488 56.100 0.051 0.000 1.012 72 R CB 1.441 31.838 30.300 0.163 0.000 1.267 72 R HN 0.528 nan 8.270 nan 0.000 0.473 73 S N -0.570 115.155 115.700 0.042 0.000 2.652 73 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 73 S C -0.215 174.555 174.600 0.284 0.000 1.243 73 S CA 0.054 58.253 58.200 -0.001 0.000 0.999 73 S CB 0.952 64.173 63.200 0.035 0.000 0.973 73 S HN 0.976 nan 8.310 nan 0.000 0.544 74 W N -1.759 119.544 121.300 0.005 0.000 0.470 74 W HA 0.083 4.743 4.660 -0.000 0.000 0.131 74 W C -2.957 173.560 176.519 -0.004 0.000 0.584 74 W CA 0.376 57.724 57.345 0.005 0.000 0.132 74 W CB -1.977 27.488 29.460 0.007 0.000 0.625 74 W HN 0.695 nan 8.180 nan 0.000 0.301 75 P HA 0.505 nan 4.420 nan 0.000 0.325 75 P C 1.398 178.641 177.300 -0.095 0.000 1.382 75 P CA 1.418 64.409 63.100 -0.182 0.000 0.863 75 P CB -0.359 31.102 31.700 -0.399 0.000 2.140 76 A N -0.794 121.960 122.820 -0.111 0.000 2.292 76 A HA 0.111 4.431 4.320 -0.000 0.000 0.205 76 A C 1.843 179.386 177.584 -0.069 0.000 1.243 76 A CA 1.448 53.438 52.037 -0.079 0.000 0.783 76 A CB -1.743 17.211 19.000 -0.077 0.000 0.760 76 A HN 0.448 nan 8.150 nan 0.000 0.498 77 A N -0.051 122.728 122.820 -0.068 0.000 1.878 77 A HA 0.363 4.683 4.320 -0.000 0.000 0.213 77 A C 1.084 178.658 177.584 -0.017 0.000 1.192 77 A CA 0.746 52.758 52.037 -0.043 0.000 0.619 77 A CB -0.447 18.528 19.000 -0.042 0.000 0.837 77 A HN 0.813 nan 8.150 nan 0.000 0.446 78 L N -0.712 120.506 121.223 -0.008 0.000 2.334 78 L HA 0.714 5.054 4.340 -0.000 0.000 0.277 78 L C -1.051 175.780 176.870 -0.065 0.000 1.075 78 L CA -1.040 53.804 54.840 0.006 0.000 0.804 78 L CB 1.583 43.676 42.059 0.057 0.000 1.174 78 L HN 0.103 nan 8.230 nan 0.000 0.438 79 V N 0.128 120.009 119.914 -0.055 0.000 2.716 79 V HA 0.222 4.342 4.120 -0.000 0.000 0.284 79 V C -0.144 175.948 176.094 -0.003 0.000 1.129 79 V CA -0.742 61.482 62.300 -0.127 0.000 0.926 79 V CB 0.268 32.050 31.823 -0.068 0.000 1.051 79 V HN 0.732 nan 8.190 nan 0.000 0.458 80 Y N 2.147 122.455 120.300 0.013 0.000 2.114 80 Y HA 0.057 4.607 4.550 -0.000 0.000 0.284 80 Y C 2.159 178.064 175.900 0.008 0.000 1.119 80 Y CA 1.330 59.437 58.100 0.011 0.000 1.108 80 Y CB -0.636 37.831 38.460 0.012 0.000 0.995 80 Y HN 0.796 nan 8.280 nan 0.000 0.491 81 Q N -1.127 118.753 119.800 0.133 0.000 2.402 81 Q HA -0.267 4.073 4.340 -0.000 0.000 0.156 81 Q C 0.620 176.669 176.000 0.083 0.000 0.563 81 Q CA 1.461 57.305 55.803 0.068 0.000 1.312 81 Q CB -1.245 27.520 28.738 0.045 0.000 1.149 81 Q HN 0.659 nan 8.270 nan 0.000 1.029 82 E N -1.402 118.872 120.200 0.124 0.000 4.559 82 E HA 0.394 4.744 4.350 -0.000 0.000 0.154 82 E C 0.385 177.044 176.600 0.099 0.000 1.183 82 E CA 0.915 57.368 56.400 0.087 0.000 0.787 82 E CB 0.574 30.308 29.700 0.057 0.000 2.055 82 E HN 0.280 nan 8.360 nan 0.000 0.445 83 S N -1.453 114.278 115.700 0.052 0.000 1.275 83 S HA -0.099 4.371 4.470 -0.000 0.000 0.251 83 S C -2.440 172.165 174.600 0.008 0.000 0.607 83 S CA 0.611 58.818 58.200 0.012 0.000 1.040 83 S CB -2.543 60.661 63.200 0.007 0.000 1.055 83 S HN 0.418 nan 8.310 nan 0.000 0.492 84 P HA 0.814 nan 4.420 nan 0.000 0.273 84 P C -0.344 176.964 177.300 0.013 0.000 1.531 84 P CA 0.438 63.547 63.100 0.015 0.000 1.027 84 P CB 0.857 32.570 31.700 0.021 0.000 1.387 85 A N 4.516 127.341 122.820 0.008 0.000 2.248 85 A HA 0.674 4.994 4.320 -0.000 0.000 0.316 85 A C -2.089 175.498 177.584 0.005 0.000 1.101 85 A CA -2.047 49.995 52.037 0.007 0.000 0.875 85 A CB -0.760 18.243 19.000 0.005 0.000 1.207 85 A HN 0.287 nan 8.150 nan 0.000 0.504 86 P HA -0.115 nan 4.420 nan 0.000 0.039 86 P C -0.233 177.069 177.300 0.003 0.000 0.533 86 P CA 1.192 64.294 63.100 0.004 0.000 1.039 86 P CB -0.925 30.777 31.700 0.003 0.000 1.802 87 T N 0.802 115.358 114.554 0.004 0.000 2.934 87 T HA 0.222 4.572 4.350 -0.000 0.000 0.283 87 T C 1.245 175.946 174.700 0.003 0.000 1.005 87 T CA 0.125 62.227 62.100 0.003 0.000 1.041 87 T CB 0.567 69.438 68.868 0.005 0.000 1.042 87 T HN 0.253 nan 8.240 nan 0.000 0.505 88 T N -0.018 114.537 114.554 0.002 0.000 8.633 88 T HA -0.239 4.111 4.350 -0.000 0.000 0.408 88 T C 0.972 175.674 174.700 0.002 0.000 1.509 88 T CA 1.119 63.220 62.100 0.002 0.000 2.486 88 T CB -2.420 66.450 68.868 0.003 0.000 2.980 88 T HN 0.954 nan 8.240 nan 0.000 1.291 89 V N -0.455 119.460 119.914 0.002 0.000 3.086 89 V HA 0.259 4.379 4.120 -0.000 0.000 0.273 89 V C 0.790 176.885 176.094 0.002 0.000 1.480 89 V CA -0.074 62.228 62.300 0.002 0.000 1.481 89 V CB -0.143 31.681 31.823 0.002 0.000 0.944 89 V HN 0.980 nan 8.190 nan 0.000 0.532 90 V N 0.000 119.915 119.914 0.002 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.301 62.300 0.002 0.000 1.235 90 V CB 0.000 31.824 31.823 0.002 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556