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 1x9v_1_B DATA FIRST_RESID 52 DATA SEQUENCE DTWTGVEALI RILQQLLFIH FRIGCRHSRI GIIQQRRTRN GASKS 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 52 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 52 D C 0.000 176.249 176.300 -0.084 0.000 2.045 52 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 52 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 53 T N 0.068 114.525 114.554 -0.162 0.000 2.516 53 T HA -0.337 3.788 4.350 -0.376 0.000 0.261 53 T C 0.937 175.400 174.700 -0.396 0.000 1.130 53 T CA 2.986 64.852 62.100 -0.390 0.000 1.193 53 T CB -0.202 68.346 68.868 -0.534 0.000 0.864 53 T HN -0.171 7.991 8.240 -0.130 0.000 0.410 54 W N -1.332 119.967 121.300 -0.002 0.000 2.481 54 W HA 0.062 4.721 4.660 -0.002 0.000 0.293 54 W C 1.991 178.509 176.519 -0.003 0.000 1.201 54 W CA 1.225 58.569 57.345 -0.002 0.000 1.328 54 W CB 0.434 29.893 29.460 -0.002 0.000 1.112 54 W HN -0.282 7.809 8.180 -0.148 0.000 0.546 55 T N 1.413 116.102 114.554 0.225 0.000 2.848 55 T HA -0.469 4.115 4.350 0.125 -0.159 0.269 55 T C 1.797 176.548 174.700 0.085 0.000 1.081 55 T CA 5.103 67.278 62.100 0.124 0.000 1.125 55 T CB -0.748 68.167 68.868 0.079 0.000 0.848 55 T HN 0.236 8.606 8.240 0.217 0.000 0.503 56 G N -0.973 107.866 108.800 0.066 0.000 2.683 56 G HA2 -0.060 3.919 3.960 0.031 0.000 0.213 56 G HA3 -0.060 4.029 3.960 0.002 -0.127 0.213 56 G C -0.505 174.433 174.900 0.062 0.000 1.142 56 G CA 0.924 46.045 45.100 0.035 0.000 0.793 56 G HN -0.318 7.878 8.290 0.058 0.128 0.534 57 V N 2.175 122.166 119.914 0.129 0.000 2.521 57 V HA 0.030 4.219 4.120 0.114 0.000 0.239 57 V C 1.454 177.636 176.094 0.147 0.000 1.053 57 V CA 1.590 63.992 62.300 0.169 0.000 1.073 57 V CB 0.677 32.705 31.823 0.343 0.000 0.746 57 V HN 0.013 8.091 8.190 0.172 0.216 0.476 58 E N 0.779 121.079 120.200 0.167 0.000 2.070 58 E HA -0.386 4.002 4.350 0.064 0.000 0.197 58 E C 2.494 179.127 176.600 0.055 0.000 1.004 58 E CA 3.455 59.907 56.400 0.087 0.000 0.805 58 E CB -0.849 28.898 29.700 0.078 0.000 0.744 58 E HN 0.500 8.902 8.360 0.250 0.108 0.451 59 A N -1.744 121.110 122.820 0.057 0.000 2.119 59 A HA -0.101 4.232 4.320 0.022 0.000 0.217 59 A C 1.456 179.059 177.584 0.033 0.000 1.153 59 A CA 2.204 54.261 52.037 0.034 0.000 0.692 59 A CB -0.468 18.552 19.000 0.034 0.000 0.799 59 A HN -0.325 7.871 8.150 0.076 -0.000 0.458 60 L N -1.646 119.604 121.223 0.046 0.000 2.375 60 L HA -0.183 4.177 4.340 0.033 0.000 0.215 60 L C 2.018 178.913 176.870 0.042 0.000 1.108 60 L CA 1.994 56.858 54.840 0.041 0.000 0.830 60 L CB 0.113 42.201 42.059 0.048 0.000 0.959 60 L HN -0.155 7.919 8.230 0.062 0.194 0.457 61 I N -0.123 120.474 120.570 0.045 0.000 2.353 61 I HA -0.493 3.702 4.170 0.042 0.000 0.248 61 I C 1.598 177.725 176.117 0.017 0.000 1.119 61 I CA 4.119 65.441 61.300 0.035 0.000 1.417 61 I CB -0.162 37.858 38.000 0.033 0.000 1.078 61 I HN 0.715 8.708 8.210 0.052 0.248 0.421 62 R N -1.018 119.485 120.500 0.004 0.000 2.090 62 R HA 0.004 4.524 4.340 -0.043 -0.206 0.219 62 R C 2.053 178.347 176.300 -0.011 0.000 1.100 62 R CA 2.618 58.703 56.100 -0.024 0.000 0.991 62 R CB -0.060 30.220 30.300 -0.034 0.000 0.893 62 R HN -0.502 7.775 8.270 0.012 0.000 0.443 63 I N 0.522 121.096 120.570 0.007 0.000 2.248 63 I HA -0.378 3.799 4.170 0.012 0.000 0.248 63 I C 2.150 178.288 176.117 0.035 0.000 1.107 63 I CA 3.141 64.452 61.300 0.018 0.000 1.373 63 I CB -0.926 37.087 38.000 0.021 0.000 1.055 63 I HN 0.085 8.189 8.210 0.011 0.112 0.418 64 L N -2.770 118.477 121.223 0.041 0.000 2.095 64 L HA -0.362 4.015 4.340 0.061 0.000 0.204 64 L C 1.638 178.563 176.870 0.091 0.000 1.080 64 L CA 3.172 58.048 54.840 0.060 0.000 0.759 64 L CB -0.397 41.694 42.059 0.053 0.000 0.914 64 L HN -0.628 7.610 8.230 0.034 0.012 0.439 65 Q N -0.890 118.954 119.800 0.073 0.000 2.079 65 Q HA -0.401 4.051 4.340 0.187 0.000 0.200 65 Q C 2.168 178.247 176.000 0.131 0.000 0.974 65 Q CA 2.971 58.842 55.803 0.114 0.000 0.840 65 Q CB -0.602 28.151 28.738 0.024 0.000 0.898 65 Q HN -0.600 7.622 8.270 0.042 0.074 0.430 66 Q N 0.596 120.407 119.800 0.019 0.000 2.030 66 Q HA -0.346 3.936 4.340 -0.097 0.000 0.204 66 Q C 2.584 178.688 176.000 0.174 0.000 0.986 66 Q CA 3.256 59.072 55.803 0.021 0.000 0.843 66 Q CB 0.055 28.786 28.738 -0.012 0.000 0.904 66 Q HN 0.610 8.743 8.270 -0.004 0.135 0.420 67 L N -0.838 120.470 121.223 0.142 0.000 1.956 67 L HA -0.439 3.981 4.340 0.134 0.000 0.216 67 L C 2.742 179.764 176.870 0.253 0.000 1.073 67 L CA 3.030 57.964 54.840 0.157 0.000 0.762 67 L CB -0.224 41.899 42.059 0.106 0.000 0.889 67 L HN -0.351 7.938 8.230 0.099 0.000 0.433 68 L N -1.740 119.652 121.223 0.282 0.000 2.034 68 L HA -0.472 4.093 4.340 0.376 0.000 0.217 68 L C 2.452 179.643 176.870 0.536 0.000 1.077 68 L CA 3.532 58.597 54.840 0.374 0.000 0.769 68 L CB -1.211 41.035 42.059 0.312 0.000 0.890 68 L HN -0.421 7.944 8.230 0.225 0.000 0.435 69 F N -1.991 118.168 119.950 0.348 0.000 2.184 69 F HA -0.433 4.679 4.527 0.975 0.000 0.301 69 F C 2.603 178.535 175.800 0.220 0.000 1.076 69 F CA 4.304 62.639 58.000 0.559 0.000 1.295 69 F CB -0.500 38.685 39.000 0.310 0.000 1.026 69 F HN -0.004 8.730 8.300 0.719 -0.002 0.494 70 I N -1.368 119.362 120.570 0.268 0.000 2.296 70 I HA -0.420 3.690 4.170 -0.100 0.000 0.242 70 I C 1.140 177.242 176.117 -0.024 0.000 1.087 70 I CA 1.727 63.043 61.300 0.026 0.000 1.393 70 I CB -0.590 37.467 38.000 0.096 0.000 1.093 70 I HN 0.378 8.639 8.210 0.351 0.159 0.421 71 H N 1.945 121.039 119.070 0.040 0.000 2.321 71 H HA -0.431 4.132 4.556 0.010 0.000 0.295 71 H C 2.276 177.620 175.328 0.026 0.000 1.102 71 H CA 3.839 59.911 56.048 0.040 0.000 1.266 71 H CB 0.003 29.822 29.762 0.097 0.000 1.363 71 H HN -0.266 8.191 8.280 0.295 0.000 0.492 72 F N -1.788 117.997 119.950 -0.276 0.000 2.206 72 F HA -0.054 4.165 4.527 -0.514 0.000 0.298 72 F C 1.693 177.381 175.800 -0.186 0.000 1.090 72 F CA 1.938 59.736 58.000 -0.338 0.000 1.323 72 F CB -0.176 38.678 39.000 -0.244 0.000 1.028 72 F HN -0.002 8.439 8.300 0.238 0.002 0.492 73 R N -1.051 118.463 120.500 -1.644 0.000 2.313 73 R HA -0.020 3.757 4.340 -0.940 0.000 0.199 73 R C 0.899 176.936 176.300 -0.439 0.000 0.958 73 R CA 2.008 57.411 56.100 -1.161 0.000 1.047 73 R CB -0.211 29.298 30.300 -1.320 0.000 0.955 73 R HN -0.560 6.603 8.270 -1.721 0.075 0.481 74 I N -4.267 116.129 120.570 -0.290 0.000 4.541 74 I HA 0.254 4.426 4.170 0.004 0.000 0.337 74 I C -0.302 175.805 176.117 -0.017 0.000 1.338 74 I CA -0.312 60.947 61.300 -0.069 0.000 1.244 74 I CB 1.519 39.489 38.000 -0.050 0.000 1.417 74 I HN 0.289 8.097 8.210 -0.353 0.191 0.501 75 G N -0.101 108.646 108.800 -0.088 0.000 2.707 75 G HA2 0.078 4.012 3.960 -0.044 0.000 0.198 75 G HA3 0.078 4.061 3.960 -0.045 -0.050 0.198 75 G C -0.385 174.475 174.900 -0.066 0.000 1.065 75 G CA 0.822 45.885 45.100 -0.062 0.000 0.763 75 G HN 0.357 8.472 8.290 -0.192 0.060 0.625 76 C N -0.173 119.063 119.300 -0.106 0.000 2.906 76 C HA 0.075 4.531 4.460 -0.007 0.000 0.274 76 C C -0.255 174.750 174.990 0.025 0.000 1.257 76 C CA -0.512 58.489 59.018 -0.029 0.000 1.695 76 C CB 1.374 29.089 27.740 -0.041 0.000 1.958 76 C HN -0.611 7.406 8.230 -0.182 0.103 0.619 77 R N -2.207 118.307 120.500 0.025 0.000 2.442 77 R HA 0.118 4.464 4.340 0.011 0.000 0.312 77 R C -1.529 174.738 176.300 -0.056 0.000 0.869 77 R CA -0.475 55.621 56.100 -0.005 0.000 1.043 77 R CB -1.140 29.141 30.300 -0.032 0.000 1.433 77 R HN -0.736 7.482 8.270 -0.001 0.052 0.634 78 H N -1.848 117.163 119.070 -0.098 0.000 2.983 78 H HA 0.014 4.677 4.556 -0.119 -0.179 0.361 78 H C -0.685 174.605 175.328 -0.063 0.000 1.145 78 H CA -0.518 55.476 56.048 -0.089 0.000 1.404 78 H CB 0.219 29.944 29.762 -0.062 0.000 1.356 78 H HN -0.480 8.030 8.280 0.384 0.000 0.612 79 S N -0.025 115.557 115.700 -0.197 0.000 2.617 79 S HA 0.087 4.383 4.470 -0.291 0.000 0.283 79 S C 0.778 175.280 174.600 -0.164 0.000 1.189 79 S CA -0.920 57.147 58.200 -0.221 0.000 1.036 79 S CB 0.795 63.932 63.200 -0.106 0.000 1.014 79 S HN 0.286 8.565 8.310 -0.052 0.000 0.522 80 R N 5.034 125.445 120.500 -0.148 0.000 4.031 80 R HA 0.128 4.465 4.340 -0.006 0.000 0.269 80 R C -1.037 175.249 176.300 -0.024 0.000 1.668 80 R CA -1.474 54.592 56.100 -0.057 0.000 1.432 80 R CB -1.133 29.129 30.300 -0.063 0.000 1.374 80 R HN 0.403 8.575 8.270 -0.163 0.000 0.681 81 I N -2.684 117.876 120.570 -0.017 0.000 2.769 81 I HA -0.289 3.872 4.170 -0.015 0.000 0.285 81 I C 0.317 176.435 176.117 0.001 0.000 1.173 81 I CA 1.818 63.112 61.300 -0.009 0.000 1.389 81 I CB -0.894 37.102 38.000 -0.005 0.000 1.404 81 I HN -0.563 7.541 8.210 -0.020 0.094 0.544 82 G N 7.348 116.147 108.800 -0.001 0.000 3.435 82 G HA2 -0.299 3.662 3.960 0.002 0.000 0.197 82 G HA3 -0.299 3.665 3.960 0.007 0.000 0.197 82 G C -0.074 174.827 174.900 0.002 0.000 1.497 82 G CA 0.233 45.335 45.100 0.003 0.000 1.043 82 G HN 0.068 8.355 8.290 -0.006 0.000 0.466 83 I N 2.382 122.954 120.570 0.002 0.000 2.090 83 I HA -0.301 3.871 4.170 0.003 0.000 0.236 83 I C 1.305 177.419 176.117 -0.004 0.000 1.064 83 I CA 2.092 63.393 61.300 0.001 0.000 1.324 83 I CB 0.739 38.741 38.000 0.003 0.000 1.044 83 I HN -0.486 7.727 8.210 0.004 0.000 0.399 84 I N -0.798 119.766 120.570 -0.009 0.000 7.277 84 I HA -0.363 3.797 4.170 -0.016 0.000 0.126 84 I C -0.865 175.247 176.117 -0.008 0.000 1.720 84 I CA 0.858 62.151 61.300 -0.011 0.000 2.268 84 I CB -1.943 36.051 38.000 -0.009 0.000 3.404 84 I HN -0.137 8.066 8.210 -0.012 0.000 0.234 85 Q N 0.303 120.098 119.800 -0.009 0.000 2.455 85 Q HA -0.258 4.079 4.340 -0.006 0.000 0.343 85 Q C -1.049 174.949 176.000 -0.003 0.000 1.458 85 Q CA 1.188 56.987 55.803 -0.006 0.000 0.923 85 Q CB -0.420 28.314 28.738 -0.007 0.000 1.149 85 Q HN 0.312 8.575 8.270 -0.011 0.000 0.357 86 Q N -0.817 118.982 119.800 -0.002 0.000 4.095 86 Q HA 0.049 4.389 4.340 -0.000 0.000 0.145 86 Q C -1.594 174.407 176.000 0.002 0.000 0.849 86 Q CA -0.065 55.738 55.803 0.000 0.000 0.832 86 Q CB 1.056 29.794 28.738 -0.000 0.000 1.511 86 Q HN -0.113 8.156 8.270 -0.002 0.000 0.477 87 R N 1.268 121.769 120.500 0.003 0.000 2.619 87 R HA -0.183 4.160 4.340 0.006 0.000 0.268 87 R C 0.278 176.581 176.300 0.005 0.000 0.990 87 R CA 0.809 56.912 56.100 0.005 0.000 1.092 87 R CB 0.409 30.711 30.300 0.004 0.000 0.935 87 R HN 0.152 8.423 8.270 0.002 0.000 0.415 88 R N 3.405 123.908 120.500 0.006 0.000 4.559 88 R HA -0.177 4.166 4.340 0.005 0.000 0.177 88 R C -0.052 176.250 176.300 0.005 0.000 1.875 88 R CA 0.076 56.179 56.100 0.006 0.000 1.509 88 R CB -2.077 28.227 30.300 0.007 0.000 1.395 88 R HN 0.351 8.626 8.270 0.008 0.000 0.830 89 T N 1.639 116.195 114.554 0.004 0.000 3.703 89 T HA -0.459 3.893 4.350 0.003 0.000 0.363 89 T C -0.768 173.934 174.700 0.003 0.000 0.761 89 T CA 0.828 62.930 62.100 0.003 0.000 1.855 89 T CB -0.213 68.656 68.868 0.003 0.000 1.827 89 T HN 0.476 8.653 8.240 0.003 0.065 0.732 90 R N -2.675 117.828 120.500 0.004 0.000 3.724 90 R HA -0.443 3.900 4.340 0.005 0.000 0.538 90 R C -0.308 175.994 176.300 0.004 0.000 0.241 90 R CA 1.220 57.322 56.100 0.004 0.000 1.673 90 R CB -0.098 30.204 30.300 0.003 0.000 1.001 90 R HN -0.130 8.125 8.270 0.004 0.017 0.567 91 N N -1.491 117.212 118.700 0.004 0.000 2.120 91 N HA -0.202 4.540 4.740 0.004 0.000 0.188 91 N C 0.551 176.063 175.510 0.003 0.000 1.024 91 N CA 1.253 54.305 53.050 0.003 0.000 0.852 91 N CB 0.309 38.798 38.487 0.003 0.000 1.003 91 N HN 0.184 8.566 8.380 0.004 0.000 0.424 92 G N -3.004 105.797 108.800 0.002 0.000 3.532 92 G HA2 -0.022 3.940 3.960 0.002 0.000 0.272 92 G HA3 -0.022 3.939 3.960 0.002 0.000 0.272 92 G C -1.993 172.908 174.900 0.002 0.000 3.843 92 G CA -0.026 45.075 45.100 0.002 0.000 0.482 92 G HN -0.656 7.636 8.290 0.003 0.000 0.274 93 A N 2.754 125.575 122.820 0.002 0.000 2.797 93 A HA 0.240 4.561 4.320 0.002 0.000 0.287 93 A C -0.396 177.189 177.584 0.001 0.000 1.369 93 A CA -0.102 51.935 52.037 0.002 0.000 0.968 93 A CB -0.470 18.531 19.000 0.002 0.000 1.069 93 A HN 0.296 8.448 8.150 0.002 0.000 0.571 94 S N -1.857 113.844 115.700 0.001 0.000 3.160 94 S HA -0.261 4.210 4.470 0.001 0.000 0.634 94 S C -1.285 173.316 174.600 0.001 0.000 2.861 94 S CA 1.022 59.223 58.200 0.001 0.000 3.097 94 S CB 0.374 63.575 63.200 0.001 0.000 0.331 94 S HN -0.410 7.812 8.310 0.001 0.088 1.767 95 K N 0.697 121.097 120.400 0.001 0.000 2.507 95 K HA 0.220 4.541 4.320 0.001 0.000 0.252 95 K C -0.377 176.224 176.600 0.001 0.000 0.943 95 K CA -0.622 55.665 56.287 0.001 0.000 0.808 95 K CB 1.359 33.860 32.500 0.001 0.000 1.142 95 K HN 0.077 8.327 8.250 0.001 0.000 0.426 96 S N 0.000 115.701 115.700 0.001 0.000 2.498 96 S HA 0.000 4.470 4.470 0.001 0.000 0.327 96 S CA 0.000 58.200 58.200 0.001 0.000 1.107 96 S CB 0.000 63.200 63.200 0.001 0.000 0.593 96 S HN 0.000 8.311 8.310 0.001 0.000 0.517