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 1vs7_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.541 176.600 -0.098 0.000 1.382 19 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 19 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 20 I N 3.294 123.777 120.570 -0.144 0.000 2.668 20 I HA 0.120 4.290 4.170 -0.000 0.000 0.309 20 I C -1.158 174.904 176.117 -0.092 0.000 1.195 20 I CA 0.923 62.154 61.300 -0.114 0.000 1.919 20 I CB -0.487 37.427 38.000 -0.144 0.000 1.551 20 I HN 0.203 nan 8.210 nan 0.000 0.908 21 D N 4.571 124.927 120.400 -0.072 0.000 2.383 21 D HA -0.084 4.556 4.640 -0.000 0.000 0.186 21 D C -0.149 176.084 176.300 -0.112 0.000 1.030 21 D CA -0.391 53.515 54.000 -0.156 0.000 0.880 21 D CB 0.343 41.023 40.800 -0.199 0.000 3.531 21 D HN 0.370 nan 8.370 nan 0.000 0.473 22 Y N 3.208 123.507 120.300 -0.002 0.000 2.420 22 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 22 Y C 2.180 178.087 175.900 0.012 0.000 1.119 22 Y CA 1.136 59.242 58.100 0.009 0.000 1.229 22 Y CB -0.315 38.156 38.460 0.017 0.000 1.026 22 Y HN 0.245 nan 8.280 nan 0.000 0.554 23 K N 0.808 120.991 120.400 -0.361 0.000 2.280 23 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 23 K C 0.574 177.135 176.600 -0.065 0.000 1.047 23 K CA 1.807 58.001 56.287 -0.155 0.000 0.942 23 K CB -0.427 31.915 32.500 -0.263 0.000 0.739 23 K HN 0.231 nan 8.250 nan 0.000 0.457 24 D N 0.882 121.235 120.400 -0.078 0.000 3.032 24 D HA -0.018 4.622 4.640 -0.000 0.000 0.241 24 D C 0.944 177.251 176.300 0.012 0.000 1.196 24 D CA -0.260 53.721 54.000 -0.032 0.000 0.927 24 D CB -0.381 40.395 40.800 -0.041 0.000 1.129 24 D HN 0.357 nan 8.370 nan 0.000 0.458 25 I N 0.599 121.185 120.570 0.027 0.000 2.248 25 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 25 I C 1.884 178.020 176.117 0.032 0.000 1.107 25 I CA 1.933 63.258 61.300 0.043 0.000 1.373 25 I CB -0.403 37.624 38.000 0.046 0.000 1.055 25 I HN 0.111 nan 8.210 nan 0.000 0.418 26 A N -0.051 122.780 122.820 0.018 0.000 1.873 26 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 26 A C 2.377 179.967 177.584 0.011 0.000 1.193 26 A CA 2.835 54.877 52.037 0.009 0.000 0.629 26 A CB -1.652 17.349 19.000 0.002 0.000 0.826 26 A HN 0.559 nan 8.150 nan 0.000 0.447 27 T N 0.518 115.086 114.554 0.024 0.000 2.821 27 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 27 T C 1.743 176.498 174.700 0.091 0.000 1.046 27 T CA 1.332 63.459 62.100 0.045 0.000 1.139 27 T CB -0.368 68.540 68.868 0.066 0.000 0.871 27 T HN 0.388 nan 8.240 nan 0.000 0.454 28 L N 0.685 121.973 121.223 0.109 0.000 2.131 28 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 28 L C 2.403 179.333 176.870 0.099 0.000 1.092 28 L CA 1.136 56.074 54.840 0.163 0.000 0.759 28 L CB -0.645 41.482 42.059 0.113 0.000 0.903 28 L HN 0.227 nan 8.230 nan 0.000 0.435 29 K N 0.455 120.875 120.400 0.033 0.000 2.442 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.199 29 K C 1.422 177.990 176.600 -0.053 0.000 1.044 29 K CA 1.137 57.423 56.287 -0.001 0.000 0.941 29 K CB -0.307 32.188 32.500 -0.009 0.000 0.759 29 K HN 0.413 nan 8.250 nan 0.000 0.472 30 N N -0.034 118.590 118.700 -0.127 0.000 2.290 30 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 30 N C 0.321 175.593 175.510 -0.397 0.000 1.016 30 N CA 0.904 53.757 53.050 -0.328 0.000 0.871 30 N CB 0.049 38.201 38.487 -0.558 0.000 0.987 30 N HN 0.217 nan 8.380 nan 0.000 0.431 31 Y N 0.466 120.767 120.300 0.003 0.000 2.882 31 Y HA 0.455 5.005 4.550 -0.000 0.000 0.361 31 Y C -0.347 175.554 175.900 0.001 0.000 1.058 31 Y CA -0.242 57.861 58.100 0.005 0.000 1.575 31 Y CB -0.128 38.337 38.460 0.008 0.000 1.383 31 Y HN -0.123 nan 8.280 nan 0.000 0.515 32 I N 0.102 120.714 120.570 0.070 0.000 2.531 32 I HA 0.103 4.273 4.170 -0.000 0.000 0.283 32 I C 0.253 176.381 176.117 0.019 0.000 1.083 32 I CA -0.649 60.679 61.300 0.047 0.000 1.071 32 I CB 1.708 39.729 38.000 0.036 0.000 1.210 32 I HN 0.008 nan 8.210 nan 0.000 0.450 33 T N 3.059 117.626 114.554 0.023 0.000 2.854 33 T HA -0.046 4.304 4.350 -0.000 0.000 0.336 33 T C 1.337 176.042 174.700 0.009 0.000 1.095 33 T CA 0.543 62.651 62.100 0.013 0.000 1.118 33 T CB 0.560 69.439 68.868 0.018 0.000 1.025 33 T HN 0.691 nan 8.240 nan 0.000 0.549 34 E N 1.393 121.595 120.200 0.005 0.000 2.284 34 E HA -0.125 4.225 4.350 -0.000 0.000 0.200 34 E C 2.235 178.841 176.600 0.010 0.000 1.008 34 E CA 1.619 58.022 56.400 0.004 0.000 0.829 34 E CB -0.039 29.662 29.700 0.002 0.000 0.744 34 E HN 0.520 nan 8.360 nan 0.000 0.491 35 S N -1.091 114.618 115.700 0.014 0.000 2.331 35 S HA 0.103 4.573 4.470 -0.000 0.000 0.208 35 S C 1.778 176.392 174.600 0.024 0.000 1.032 35 S CA 0.956 59.168 58.200 0.020 0.000 0.991 35 S CB -0.174 63.039 63.200 0.021 0.000 0.980 35 S HN 0.495 nan 8.310 nan 0.000 0.433 36 G N 0.861 109.674 108.800 0.021 0.000 4.276 36 G HA2 0.052 4.012 3.960 -0.000 0.000 0.178 36 G HA3 0.052 4.012 3.960 -0.000 0.000 0.178 36 G C -0.069 174.833 174.900 0.003 0.000 0.785 36 G CA -0.222 44.888 45.100 0.017 0.000 0.853 36 G HN 0.534 nan 8.290 nan 0.000 0.428 37 K N 1.120 121.527 120.400 0.011 0.000 2.180 37 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 37 K C 0.577 177.189 176.600 0.020 0.000 1.014 37 K CA -0.437 55.855 56.287 0.009 0.000 0.913 37 K CB 1.443 33.953 32.500 0.018 0.000 1.008 37 K HN 0.466 nan 8.250 nan 0.000 0.490 38 I N -0.959 119.625 120.570 0.024 0.000 2.886 38 I HA 0.209 4.379 4.170 -0.000 0.000 0.299 38 I C -0.679 175.476 176.117 0.062 0.000 1.044 38 I CA -0.894 60.437 61.300 0.052 0.000 1.310 38 I CB 1.268 39.295 38.000 0.044 0.000 1.441 38 I HN 0.337 nan 8.210 nan 0.000 0.578 39 V N 5.177 125.152 119.914 0.101 0.000 2.465 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 39 V C -1.903 174.247 176.094 0.093 0.000 1.045 39 V CA -1.435 60.922 62.300 0.095 0.000 0.938 39 V CB 0.505 32.397 31.823 0.115 0.000 0.986 39 V HN 0.764 nan 8.190 nan 0.000 0.467 40 P HA 0.013 nan 4.420 nan 0.000 0.271 40 P C 0.793 178.131 177.300 0.063 0.000 1.233 40 P CA 0.103 63.233 63.100 0.051 0.000 0.795 40 P CB 0.362 32.085 31.700 0.038 0.000 0.936 41 S N -0.375 115.352 115.700 0.044 0.000 2.603 41 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 41 S C 1.215 175.843 174.600 0.046 0.000 0.967 41 S CA 0.307 58.534 58.200 0.045 0.000 0.920 41 S CB -0.451 62.763 63.200 0.023 0.000 0.773 41 S HN 0.318 nan 8.310 nan 0.000 0.529 42 R N 0.919 121.443 120.500 0.041 0.000 2.103 42 R HA 0.369 4.709 4.340 -0.000 0.000 0.212 42 R C 1.456 177.780 176.300 0.040 0.000 1.107 42 R CA 0.438 56.559 56.100 0.034 0.000 1.025 42 R CB -0.430 29.885 30.300 0.025 0.000 0.929 42 R HN 0.299 nan 8.270 nan 0.000 0.456 43 I N 2.073 122.670 120.570 0.044 0.000 3.164 43 I HA -0.091 4.079 4.170 -0.000 0.000 0.278 43 I C 1.281 177.430 176.117 0.053 0.000 1.320 43 I CA 1.435 62.760 61.300 0.041 0.000 1.422 43 I CB -1.549 36.475 38.000 0.039 0.000 1.066 43 I HN 0.406 nan 8.210 nan 0.000 0.503 44 T N -4.296 110.303 114.554 0.075 0.000 3.051 44 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 44 T C 1.495 176.252 174.700 0.095 0.000 0.916 44 T CA 0.651 62.812 62.100 0.103 0.000 0.894 44 T CB 0.649 69.642 68.868 0.208 0.000 1.251 44 T HN 0.302 nan 8.240 nan 0.000 0.517 45 G N 2.394 111.239 108.800 0.076 0.000 2.148 45 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 45 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 45 G C 0.295 175.235 174.900 0.066 0.000 0.981 45 G CA 0.645 45.780 45.100 0.058 0.000 0.670 45 G HN 1.359 nan 8.290 nan 0.000 0.528 46 T N -0.940 113.668 114.554 0.090 0.000 2.900 46 T HA 0.536 4.886 4.350 -0.000 0.000 0.307 46 T C 0.799 175.524 174.700 0.041 0.000 1.065 46 T CA -0.299 61.852 62.100 0.086 0.000 1.105 46 T CB 1.424 70.336 68.868 0.073 0.000 0.979 46 T HN 0.384 nan 8.240 nan 0.000 0.544 47 R N 0.964 121.484 120.500 0.034 0.000 2.694 47 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 47 R C 1.618 177.901 176.300 -0.028 0.000 1.061 47 R CA 0.258 56.334 56.100 -0.039 0.000 1.133 47 R CB 0.344 30.541 30.300 -0.172 0.000 1.020 47 R HN 0.929 nan 8.270 nan 0.000 0.475 48 A N 2.994 125.783 122.820 -0.052 0.000 1.832 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 48 A C 2.048 179.616 177.584 -0.026 0.000 1.200 48 A CA 1.686 53.704 52.037 -0.032 0.000 0.610 48 A CB -0.457 18.522 19.000 -0.035 0.000 0.842 48 A HN 0.820 nan 8.150 nan 0.000 0.444 49 K N -1.344 119.011 120.400 -0.075 0.000 2.144 49 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 49 K C 1.808 178.463 176.600 0.092 0.000 1.047 49 K CA 2.215 58.471 56.287 -0.052 0.000 0.927 49 K CB -0.379 32.020 32.500 -0.168 0.000 0.716 49 K HN 0.738 nan 8.250 nan 0.000 0.454 50 Y N -0.555 119.718 120.300 -0.045 0.000 2.314 50 Y HA -0.148 4.402 4.550 0.000 0.000 0.294 50 Y C 2.673 178.516 175.900 -0.096 0.000 1.119 50 Y CA 0.308 58.368 58.100 -0.067 0.000 1.179 50 Y CB 0.056 38.474 38.460 -0.071 0.000 1.025 50 Y HN 0.239 nan 8.280 nan 0.000 0.541 51 Q N 1.509 121.352 119.800 0.071 0.000 2.152 51 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 51 Q C 1.892 177.882 176.000 -0.017 0.000 0.985 51 Q CA 1.668 57.460 55.803 -0.019 0.000 0.863 51 Q CB -0.236 28.494 28.738 -0.013 0.000 0.904 51 Q HN 0.265 nan 8.270 nan 0.000 0.422 52 R N -0.429 120.078 120.500 0.012 0.000 2.105 52 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 52 R C 2.369 178.671 176.300 0.004 0.000 1.135 52 R CA 1.763 57.868 56.100 0.008 0.000 0.967 52 R CB -0.178 30.132 30.300 0.017 0.000 0.861 52 R HN 0.537 nan 8.270 nan 0.000 0.442 53 Q N 0.111 119.916 119.800 0.008 0.000 2.187 53 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 53 Q C 2.100 178.077 176.000 -0.038 0.000 0.957 53 Q CA 0.706 56.504 55.803 -0.009 0.000 0.857 53 Q CB -0.003 28.726 28.738 -0.015 0.000 0.929 53 Q HN 0.155 nan 8.270 nan 0.000 0.453 54 L N 0.894 122.067 121.223 -0.083 0.000 1.956 54 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 54 L C 2.450 179.287 176.870 -0.055 0.000 1.073 54 L CA 2.221 56.982 54.840 -0.132 0.000 0.762 54 L CB -1.037 40.865 42.059 -0.261 0.000 0.889 54 L HN 0.176 nan 8.230 nan 0.000 0.433 55 A N -0.795 122.002 122.820 -0.038 0.000 1.873 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 55 A C 2.421 180.007 177.584 0.004 0.000 1.193 55 A CA 1.902 53.933 52.037 -0.009 0.000 0.629 55 A CB -0.578 18.419 19.000 -0.004 0.000 0.826 55 A HN 0.372 nan 8.150 nan 0.000 0.447 56 R N -0.717 119.786 120.500 0.004 0.000 2.096 56 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 56 R C 2.454 178.775 176.300 0.035 0.000 1.127 56 R CA 1.277 57.385 56.100 0.013 0.000 0.968 56 R CB -0.579 29.726 30.300 0.008 0.000 0.861 56 R HN 0.554 nan 8.270 nan 0.000 0.440 57 A N 1.342 124.188 122.820 0.043 0.000 1.898 57 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 57 A C 2.204 179.852 177.584 0.105 0.000 1.181 57 A CA 0.966 53.061 52.037 0.097 0.000 0.620 57 A CB -0.406 18.630 19.000 0.060 0.000 0.819 57 A HN 0.147 nan 8.150 nan 0.000 0.442 58 I N -0.274 120.330 120.570 0.057 0.000 2.208 58 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 58 I C 2.444 178.571 176.117 0.018 0.000 1.097 58 I CA 1.731 63.056 61.300 0.041 0.000 1.363 58 I CB -0.350 37.661 38.000 0.018 0.000 1.051 58 I HN 0.303 nan 8.210 nan 0.000 0.413 59 K N 0.670 121.087 120.400 0.029 0.000 2.032 59 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 59 K C 2.249 178.959 176.600 0.184 0.000 1.048 59 K CA 1.436 57.774 56.287 0.086 0.000 0.927 59 K CB -0.271 32.304 32.500 0.125 0.000 0.712 59 K HN 0.280 nan 8.250 nan 0.000 0.441 60 R N 0.540 121.082 120.500 0.070 0.000 2.096 60 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 60 R C 2.488 178.757 176.300 -0.052 0.000 1.139 60 R CA 1.491 57.553 56.100 -0.063 0.000 0.952 60 R CB -0.589 29.539 30.300 -0.286 0.000 0.854 60 R HN 0.245 nan 8.270 nan 0.000 0.436 61 A N 1.466 124.302 122.820 0.027 0.000 1.883 61 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 61 A C 2.156 179.756 177.584 0.026 0.000 1.186 61 A CA 1.466 53.544 52.037 0.069 0.000 0.624 61 A CB -0.448 18.620 19.000 0.114 0.000 0.822 61 A HN 0.264 nan 8.150 nan 0.000 0.444 62 R N -1.656 118.813 120.500 -0.052 0.000 2.080 62 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 62 R C 1.328 177.607 176.300 -0.034 0.000 1.137 62 R CA 1.795 57.771 56.100 -0.207 0.000 0.943 62 R CB -0.611 29.227 30.300 -0.771 0.000 0.846 62 R HN 0.640 nan 8.270 nan 0.000 0.431 63 Y N 0.331 120.657 120.300 0.044 0.000 2.506 63 Y HA 0.038 4.588 4.550 -0.000 0.000 0.335 63 Y C 1.060 176.978 175.900 0.030 0.000 1.218 63 Y CA 0.526 58.685 58.100 0.100 0.000 1.260 63 Y CB 0.067 38.548 38.460 0.034 0.000 1.085 63 Y HN 0.069 nan 8.280 nan 0.000 0.495 64 L N -0.892 120.399 121.223 0.113 0.000 3.631 64 L HA 0.043 4.383 4.340 -0.000 0.000 0.346 64 L C 0.906 177.819 176.870 0.070 0.000 1.329 64 L CA 0.259 55.140 54.840 0.069 0.000 1.018 64 L CB 0.147 42.218 42.059 0.021 0.000 1.412 64 L HN 0.254 nan 8.230 nan 0.000 0.618 65 S N -1.356 114.392 115.700 0.081 0.000 3.319 65 S HA -0.278 4.192 4.470 -0.000 0.000 0.319 65 S C 0.928 175.568 174.600 0.066 0.000 1.236 65 S CA 1.468 59.713 58.200 0.076 0.000 0.964 65 S CB -2.125 61.111 63.200 0.060 0.000 1.040 65 S HN 0.517 nan 8.310 nan 0.000 0.620 66 L N -0.614 120.650 121.223 0.068 0.000 2.418 66 L HA 0.403 4.743 4.340 -0.000 0.000 0.218 66 L C 0.991 177.895 176.870 0.056 0.000 1.125 66 L CA 0.800 55.682 54.840 0.071 0.000 0.835 66 L CB -0.049 42.073 42.059 0.105 0.000 0.953 66 L HN 0.442 nan 8.230 nan 0.000 0.454 67 L N -0.584 120.664 121.223 0.043 0.000 2.466 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 67 L C -2.555 174.330 176.870 0.024 0.000 0.973 67 L CA -1.661 53.192 54.840 0.021 0.000 0.826 67 L CB 2.996 45.053 42.059 -0.002 0.000 1.372 67 L HN -0.265 nan 8.230 nan 0.000 0.409 68 P HA 0.200 nan 4.420 nan 0.000 0.279 68 P C -0.572 176.768 177.300 0.067 0.000 1.252 68 P CA -0.260 62.898 63.100 0.096 0.000 0.811 68 P CB 1.355 33.102 31.700 0.078 0.000 1.035 69 Y N 0.199 120.473 120.300 -0.043 0.000 2.262 69 Y HA 0.067 4.617 4.550 0.000 0.000 0.295 69 Y C 1.381 177.267 175.900 -0.022 0.000 1.121 69 Y CA 1.525 59.590 58.100 -0.058 0.000 1.144 69 Y CB -0.228 38.175 38.460 -0.095 0.000 1.043 69 Y HN 0.357 nan 8.280 nan 0.000 0.528 70 T N -2.978 111.681 114.554 0.174 0.000 3.186 70 T HA 0.136 4.486 4.350 -0.000 0.000 0.320 70 T C 0.111 174.868 174.700 0.096 0.000 0.955 70 T CA -0.783 61.379 62.100 0.104 0.000 1.030 70 T CB 1.296 70.218 68.868 0.089 0.000 1.013 70 T HN 0.082 nan 8.240 nan 0.000 0.454 71 D N 1.751 122.192 120.400 0.068 0.000 2.322 71 D HA -0.168 4.472 4.640 -0.000 0.000 0.210 71 D C 1.777 178.108 176.300 0.052 0.000 0.983 71 D CA 0.778 54.810 54.000 0.053 0.000 0.902 71 D CB 0.105 40.924 40.800 0.031 0.000 0.905 71 D HN 0.675 nan 8.370 nan 0.000 0.483 72 R N -0.743 119.795 120.500 0.063 0.000 2.154 72 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 72 R C 1.439 177.793 176.300 0.090 0.000 1.155 72 R CA 1.330 57.468 56.100 0.063 0.000 0.979 72 R CB 0.051 30.389 30.300 0.064 0.000 0.869 72 R HN 0.308 nan 8.270 nan 0.000 0.452 73 H N 0.000 119.073 119.070 0.004 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 73 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496