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 2jo8_1_B DATA FIRST_RESID 101 DATA SEQUENCE GSDYEFLKSW TVEDLQKRLL ALDPMMEQEI EEIRQKYQSK RQPILDAIEA DATA SEQUENCE K 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 101 G C 0.000 174.855 174.900 -0.075 0.000 0.946 101 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 102 S N 0.972 116.613 115.700 -0.098 0.000 2.680 102 S HA 0.048 4.348 4.470 -0.283 0.000 0.262 102 S C -1.832 172.531 174.600 -0.394 0.000 1.138 102 S CA -0.186 57.875 58.200 -0.231 0.000 1.072 102 S CB 2.201 65.359 63.200 -0.069 0.000 1.097 102 S HN -0.354 7.920 8.310 -0.061 0.000 0.468 103 D N 2.791 122.875 120.400 -0.527 0.000 2.193 103 D HA 0.178 4.682 4.640 -0.226 0.000 0.249 103 D C -1.048 174.774 176.300 -0.798 0.000 1.034 103 D CA -0.282 53.446 54.000 -0.454 0.000 0.902 103 D CB 0.982 41.603 40.800 -0.299 0.000 1.182 103 D HN 0.195 8.268 8.370 -0.495 0.000 0.436 104 Y N -0.771 119.449 120.300 -0.135 0.000 2.696 104 Y HA 0.155 4.558 4.550 -0.245 0.000 0.255 104 Y C -0.007 175.789 175.900 -0.173 0.000 1.103 104 Y CA -0.448 57.544 58.100 -0.180 0.000 1.126 104 Y CB 1.081 39.458 38.460 -0.137 0.000 1.197 104 Y HN 0.064 8.335 8.280 -0.016 0.000 0.574 105 E N 0.608 120.788 120.200 -0.033 0.000 2.230 105 E HA -0.092 4.264 4.350 0.010 0.000 0.192 105 E C 1.768 178.404 176.600 0.059 0.000 0.987 105 E CA 1.735 58.155 56.400 0.033 0.000 0.841 105 E CB -0.065 29.684 29.700 0.082 0.000 0.783 105 E HN 0.249 8.549 8.360 -0.101 0.000 0.481 106 F N -0.905 118.856 119.950 -0.314 0.000 2.641 106 F HA -0.152 4.261 4.527 -0.191 0.000 0.298 106 F C 1.063 176.444 175.800 -0.699 0.000 1.146 106 F CA -0.024 57.742 58.000 -0.390 0.000 1.464 106 F CB -0.987 37.798 39.000 -0.359 0.000 1.101 106 F HN 0.057 8.435 8.300 0.130 0.000 0.585 107 L N -0.907 119.947 121.223 -0.616 0.000 2.261 107 L HA -0.418 3.061 4.340 -1.436 0.000 0.216 107 L C 2.049 178.804 176.870 -0.192 0.000 1.114 107 L CA 2.465 56.894 54.840 -0.685 0.000 0.777 107 L CB -0.734 41.091 42.059 -0.390 0.000 0.910 107 L HN -0.521 7.389 8.230 -0.394 0.084 0.440 108 K N -1.156 119.180 120.400 -0.106 0.000 2.211 108 K HA -0.242 4.078 4.320 0.000 0.000 0.204 108 K C 1.240 177.877 176.600 0.062 0.000 1.047 108 K CA 2.212 58.489 56.287 -0.016 0.000 0.935 108 K CB -0.608 31.870 32.500 -0.038 0.000 0.728 108 K HN -0.555 7.562 8.250 -0.141 0.048 0.452 109 S N -3.724 112.062 115.700 0.144 0.000 2.557 109 S HA 0.013 4.568 4.470 0.142 0.000 0.223 109 S C -0.548 174.323 174.600 0.452 0.000 0.969 109 S CA -0.199 58.145 58.200 0.241 0.000 0.927 109 S CB 0.759 64.066 63.200 0.178 0.000 0.806 109 S HN -0.532 7.806 8.310 0.097 0.031 0.489 110 W N 1.877 123.197 121.300 0.033 0.000 2.093 110 W HA 0.005 4.691 4.660 0.044 0.000 0.352 110 W C -0.037 176.498 176.519 0.027 0.000 1.294 110 W CA -0.566 56.804 57.345 0.042 0.000 1.290 110 W CB 0.875 30.372 29.460 0.061 0.000 1.149 110 W HN -0.489 7.822 8.180 0.517 0.180 0.606 111 T N -0.776 113.862 114.554 0.141 0.000 2.860 111 T HA -0.048 4.344 4.350 0.069 0.000 0.299 111 T C 0.778 175.545 174.700 0.111 0.000 1.045 111 T CA -0.611 61.532 62.100 0.073 0.000 1.071 111 T CB 1.085 69.950 68.868 -0.006 0.000 0.985 111 T HN -0.067 8.180 8.240 0.013 0.000 0.537 112 V N 4.070 124.031 119.914 0.078 0.000 2.469 112 V HA -0.374 3.802 4.120 0.094 0.000 0.251 112 V C 1.311 177.449 176.094 0.073 0.000 1.064 112 V CA 3.696 66.042 62.300 0.076 0.000 1.066 112 V CB -0.130 31.724 31.823 0.050 0.000 0.667 112 V HN 0.555 8.779 8.190 0.057 0.000 0.461 113 E N -1.438 118.795 120.200 0.055 0.000 2.047 113 E HA -0.277 4.098 4.350 0.043 0.000 0.191 113 E C 1.889 178.529 176.600 0.067 0.000 0.987 113 E CA 4.242 60.669 56.400 0.045 0.000 0.799 113 E CB -0.722 28.990 29.700 0.020 0.000 0.752 113 E HN 0.460 8.840 8.360 0.041 0.005 0.449 114 D N -0.295 120.149 120.400 0.074 0.000 2.117 114 D HA -0.210 4.477 4.640 0.079 0.000 0.197 114 D C 2.395 178.857 176.300 0.269 0.000 0.987 114 D CA 3.014 57.084 54.000 0.116 0.000 0.829 114 D CB -0.178 40.604 40.800 -0.030 0.000 0.961 114 D HN -0.663 7.737 8.370 0.049 0.000 0.460 115 L N -0.939 120.458 121.223 0.289 0.000 2.027 115 L HA -0.168 4.353 4.340 0.301 0.000 0.206 115 L C 1.499 178.448 176.870 0.132 0.000 1.074 115 L CA 3.323 58.310 54.840 0.245 0.000 0.745 115 L CB -0.402 41.783 42.059 0.211 0.000 0.898 115 L HN -0.256 8.105 8.230 0.239 0.012 0.433 116 Q N -0.544 119.315 119.800 0.099 0.000 2.124 116 Q HA -0.446 3.924 4.340 0.050 0.000 0.202 116 Q C 2.189 178.222 176.000 0.055 0.000 0.977 116 Q CA 3.411 59.250 55.803 0.061 0.000 0.850 116 Q CB -0.150 28.617 28.738 0.049 0.000 0.901 116 Q HN 0.341 8.562 8.270 0.104 0.110 0.429 117 K N -0.978 119.463 120.400 0.069 0.000 2.044 117 K HA -0.328 4.017 4.320 0.041 0.000 0.210 117 K C 2.601 179.231 176.600 0.051 0.000 1.049 117 K CA 3.010 59.332 56.287 0.058 0.000 0.927 117 K CB -0.763 31.778 32.500 0.069 0.000 0.713 117 K HN -0.155 8.135 8.250 0.085 0.010 0.443 118 R N -0.930 119.610 120.500 0.067 0.000 2.081 118 R HA -0.281 4.069 4.340 0.018 0.000 0.235 118 R C 2.629 178.926 176.300 -0.005 0.000 1.131 118 R CA 2.874 58.990 56.100 0.026 0.000 0.960 118 R CB -0.278 30.035 30.300 0.021 0.000 0.856 118 R HN -0.669 7.663 8.270 0.105 0.000 0.436 119 L N -0.727 120.500 121.223 0.007 0.000 1.994 119 L HA -0.291 4.038 4.340 -0.019 0.000 0.208 119 L C 2.091 178.959 176.870 -0.003 0.000 1.071 119 L CA 2.925 57.763 54.840 -0.003 0.000 0.745 119 L CB 0.159 42.223 42.059 0.009 0.000 0.892 119 L HN -0.598 7.573 8.230 0.028 0.076 0.431 120 L N -5.082 116.145 121.223 0.007 0.000 2.109 120 L HA 0.046 4.559 4.340 0.003 -0.171 0.207 120 L C 2.690 179.561 176.870 0.002 0.000 1.086 120 L CA 2.579 57.422 54.840 0.006 0.000 0.760 120 L CB -0.751 41.315 42.059 0.011 0.000 0.910 120 L HN 0.124 8.364 8.230 0.016 0.000 0.437 121 A N -0.351 122.470 122.820 0.002 0.000 2.015 121 A HA -0.188 4.133 4.320 0.002 0.000 0.219 121 A C 1.761 179.337 177.584 -0.013 0.000 1.163 121 A CA 2.699 54.735 52.037 -0.002 0.000 0.646 121 A CB -0.826 18.176 19.000 0.003 0.000 0.806 121 A HN 0.216 8.370 8.150 0.007 0.000 0.448 122 L N -2.828 118.382 121.223 -0.022 0.000 2.191 122 L HA -0.265 4.051 4.340 -0.041 0.000 0.212 122 L C 1.307 178.165 176.870 -0.021 0.000 1.103 122 L CA 2.541 57.361 54.840 -0.032 0.000 0.769 122 L CB -1.148 40.886 42.059 -0.041 0.000 0.908 122 L HN -0.376 7.693 8.230 -0.018 0.150 0.438 123 D N -0.993 119.399 120.400 -0.013 0.000 2.077 123 D HA -0.113 4.521 4.640 -0.009 0.000 0.193 123 D C -0.664 175.632 176.300 -0.007 0.000 0.989 123 D CA 4.862 58.858 54.000 -0.008 0.000 0.831 123 D CB -2.103 38.694 40.800 -0.004 0.000 0.979 123 D HN -0.400 7.809 8.370 -0.010 0.155 0.449 124 P HA 0.070 4.488 4.420 -0.002 0.000 0.229 124 P C 1.223 178.520 177.300 -0.005 0.000 1.160 124 P CA 1.872 64.970 63.100 -0.003 0.000 0.777 124 P CB -0.107 31.592 31.700 -0.001 0.000 0.814 125 M N -0.656 118.939 119.600 -0.009 0.000 2.059 125 M HA -0.337 4.138 4.480 -0.009 0.000 0.259 125 M C 2.220 178.514 176.300 -0.011 0.000 1.072 125 M CA 3.658 58.951 55.300 -0.012 0.000 1.117 125 M CB -0.507 32.080 32.600 -0.021 0.000 1.320 125 M HN -0.634 7.523 8.290 -0.011 0.127 0.408 126 M N -2.668 116.924 119.600 -0.012 0.000 2.132 126 M HA -0.371 4.104 4.480 -0.008 0.000 0.263 126 M C 1.928 178.226 176.300 -0.003 0.000 1.065 126 M CA 3.845 59.140 55.300 -0.009 0.000 1.122 126 M CB -0.374 32.220 32.600 -0.010 0.000 1.365 126 M HN -0.527 7.754 8.290 -0.015 0.000 0.411 127 E N 0.228 120.427 120.200 -0.002 0.000 2.097 127 E HA -0.485 3.866 4.350 0.003 0.000 0.196 127 E C 2.207 178.808 176.600 0.002 0.000 1.000 127 E CA 3.527 59.928 56.400 0.001 0.000 0.804 127 E CB -0.178 29.522 29.700 0.000 0.000 0.740 127 E HN -0.505 7.852 8.360 -0.005 0.000 0.454 128 Q N -1.660 118.140 119.800 0.000 0.000 2.172 128 Q HA -0.230 4.111 4.340 0.001 0.000 0.200 128 Q C 2.633 178.634 176.000 0.002 0.000 0.964 128 Q CA 2.805 58.608 55.803 0.001 0.000 0.855 128 Q CB -0.515 28.222 28.738 -0.001 0.000 0.918 128 Q HN -0.195 8.074 8.270 -0.001 0.000 0.444 129 E N -0.869 119.332 120.200 0.002 0.000 2.072 129 E HA -0.267 4.084 4.350 0.003 0.000 0.191 129 E C 2.567 179.175 176.600 0.013 0.000 0.985 129 E CA 2.980 59.383 56.400 0.005 0.000 0.801 129 E CB -0.361 29.341 29.700 0.003 0.000 0.750 129 E HN -0.640 7.618 8.360 0.000 0.101 0.452 130 I N -0.223 120.356 120.570 0.015 0.000 2.193 130 I HA -0.412 3.779 4.170 0.035 0.000 0.240 130 I C 1.613 177.747 176.117 0.027 0.000 1.084 130 I CA 3.864 65.179 61.300 0.024 0.000 1.365 130 I CB 0.328 38.340 38.000 0.019 0.000 1.064 130 I HN 0.196 8.411 8.210 0.010 0.000 0.410 131 E N -0.212 119.999 120.200 0.018 0.000 2.118 131 E HA -0.498 3.866 4.350 0.023 0.000 0.195 131 E C 1.989 178.597 176.600 0.013 0.000 0.992 131 E CA 3.571 59.981 56.400 0.017 0.000 0.804 131 E CB -0.615 29.091 29.700 0.010 0.000 0.741 131 E HN 0.353 8.615 8.360 0.012 0.106 0.458 132 E N -0.111 120.093 120.200 0.006 0.000 2.058 132 E HA -0.294 4.048 4.350 -0.013 0.000 0.194 132 E C 2.192 178.784 176.600 -0.014 0.000 0.997 132 E CA 2.825 59.220 56.400 -0.009 0.000 0.801 132 E CB -0.654 29.039 29.700 -0.012 0.000 0.746 132 E HN -0.526 7.828 8.360 0.006 0.009 0.450 133 I N -0.971 119.608 120.570 0.015 0.000 2.252 133 I HA -0.477 3.671 4.170 -0.037 0.000 0.245 133 I C 2.104 178.290 176.117 0.116 0.000 1.102 133 I CA 3.565 64.896 61.300 0.053 0.000 1.385 133 I CB -0.325 37.750 38.000 0.126 0.000 1.064 133 I HN -0.834 7.311 8.210 0.024 0.079 0.414 134 R N -0.656 119.900 120.500 0.094 0.000 2.073 134 R HA -0.410 4.014 4.340 0.139 0.000 0.234 134 R C 2.761 179.106 176.300 0.074 0.000 1.134 134 R CA 3.806 59.963 56.100 0.096 0.000 0.952 134 R CB -0.466 29.867 30.300 0.056 0.000 0.850 134 R HN 0.038 8.273 8.270 0.065 0.074 0.433 135 Q N -1.520 118.300 119.800 0.033 0.000 2.020 135 Q HA -0.332 4.020 4.340 0.019 0.000 0.202 135 Q C 2.126 178.122 176.000 -0.008 0.000 0.982 135 Q CA 2.975 58.785 55.803 0.011 0.000 0.838 135 Q CB -0.316 28.420 28.738 -0.003 0.000 0.899 135 Q HN 0.385 8.564 8.270 0.026 0.107 0.423 136 K N 0.430 120.796 120.400 -0.056 0.000 2.020 136 K HA -0.381 3.874 4.320 -0.109 0.000 0.212 136 K C 2.552 179.062 176.600 -0.149 0.000 1.050 136 K CA 3.272 59.469 56.287 -0.149 0.000 0.929 136 K CB -0.402 31.944 32.500 -0.257 0.000 0.714 136 K HN 0.082 8.301 8.250 -0.051 0.000 0.443 137 Y N -1.032 119.267 120.300 -0.001 0.000 2.242 137 Y HA -0.330 4.219 4.550 -0.001 0.000 0.291 137 Y C 2.591 178.491 175.900 -0.001 0.000 1.137 137 Y CA 2.752 60.852 58.100 -0.001 0.000 1.181 137 Y CB -0.473 37.986 38.460 -0.001 0.000 0.989 137 Y HN 0.075 8.346 8.280 -0.015 0.000 0.527 138 Q N -0.228 119.657 119.800 0.141 0.000 2.096 138 Q HA -0.390 4.002 4.340 0.087 0.000 0.204 138 Q C 2.495 178.529 176.000 0.055 0.000 0.982 138 Q CA 2.902 58.755 55.803 0.082 0.000 0.850 138 Q CB -0.795 27.976 28.738 0.055 0.000 0.901 138 Q HN 0.266 8.508 8.270 0.131 0.106 0.422 139 S N -1.234 114.486 115.700 0.034 0.000 2.368 139 S HA -0.307 4.172 4.470 0.015 0.000 0.225 139 S C 1.250 175.864 174.600 0.025 0.000 1.030 139 S CA 3.532 61.742 58.200 0.016 0.000 0.999 139 S CB 0.113 63.309 63.200 -0.007 0.000 0.844 139 S HN -0.068 8.257 8.310 0.025 0.000 0.459 140 K N -1.444 118.981 120.400 0.042 0.000 2.217 140 K HA -0.181 4.160 4.320 0.035 0.000 0.202 140 K C 1.863 178.505 176.600 0.069 0.000 1.051 140 K CA 2.140 58.462 56.287 0.059 0.000 0.952 140 K CB 0.120 32.668 32.500 0.080 0.000 0.736 140 K HN -0.667 7.524 8.250 0.045 0.086 0.453 141 R N -0.045 120.502 120.500 0.078 0.000 2.073 141 R HA -0.266 4.106 4.340 0.053 0.000 0.229 141 R C 1.976 178.298 176.300 0.035 0.000 1.120 141 R CA 2.838 58.972 56.100 0.057 0.000 0.967 141 R CB -0.164 30.171 30.300 0.058 0.000 0.862 141 R HN -0.006 8.191 8.270 0.093 0.129 0.436 142 Q N -0.569 119.250 119.800 0.032 0.000 2.047 142 Q HA -0.279 4.072 4.340 0.019 0.000 0.211 142 Q C -0.577 175.433 176.000 0.017 0.000 1.005 142 Q CA 4.889 60.704 55.803 0.021 0.000 0.866 142 Q CB -2.110 26.639 28.738 0.019 0.000 0.938 142 Q HN 0.105 8.398 8.270 0.038 0.000 0.414 143 P HA -0.014 4.558 4.420 0.011 -0.146 0.221 143 P C 1.740 179.048 177.300 0.014 0.000 1.150 143 P CA 2.489 65.597 63.100 0.014 0.000 0.800 143 P CB -0.520 31.188 31.700 0.013 0.000 0.787 144 I N -1.374 119.207 120.570 0.018 0.000 2.252 144 I HA -0.465 3.713 4.170 0.014 0.000 0.245 144 I C 1.847 177.970 176.117 0.011 0.000 1.102 144 I CA 3.564 64.873 61.300 0.015 0.000 1.385 144 I CB -0.216 37.796 38.000 0.019 0.000 1.064 144 I HN -0.512 7.571 8.210 0.022 0.140 0.414 145 L N -0.935 120.295 121.223 0.012 0.000 2.027 145 L HA -0.477 3.867 4.340 0.007 0.000 0.206 145 L C 2.027 178.901 176.870 0.007 0.000 1.074 145 L CA 3.347 58.192 54.840 0.009 0.000 0.745 145 L CB -1.040 41.025 42.059 0.009 0.000 0.898 145 L HN -0.380 7.859 8.230 0.015 0.000 0.433 146 D N -0.712 119.693 120.400 0.008 0.000 2.149 146 D HA -0.356 4.288 4.640 0.006 0.000 0.198 146 D C 1.755 178.058 176.300 0.006 0.000 0.990 146 D CA 3.343 57.347 54.000 0.007 0.000 0.839 146 D CB -0.658 40.146 40.800 0.007 0.000 0.948 146 D HN -0.119 8.257 8.370 0.010 0.000 0.460 147 A N -1.664 121.160 122.820 0.006 0.000 1.858 147 A HA -0.176 4.147 4.320 0.005 0.000 0.216 147 A C 2.486 180.072 177.584 0.005 0.000 1.190 147 A CA 2.553 54.593 52.037 0.006 0.000 0.617 147 A CB -0.217 18.787 19.000 0.007 0.000 0.827 147 A HN -0.450 7.694 8.150 0.008 0.011 0.443 148 I N -1.580 118.992 120.570 0.004 0.000 2.394 148 I HA -0.363 3.809 4.170 0.003 0.000 0.251 148 I C 1.917 178.035 176.117 0.003 0.000 1.136 148 I CA 2.761 64.063 61.300 0.003 0.000 1.425 148 I CB 0.287 38.289 38.000 0.003 0.000 1.079 148 I HN -0.526 7.688 8.210 0.005 0.000 0.425 149 E N -0.081 120.121 120.200 0.003 0.000 2.409 149 E HA -0.223 4.128 4.350 0.002 0.000 0.198 149 E C 0.363 176.964 176.600 0.003 0.000 1.024 149 E CA 2.356 58.758 56.400 0.003 0.000 0.861 149 E CB -0.614 29.088 29.700 0.003 0.000 0.788 149 E HN 0.184 8.532 8.360 0.004 0.014 0.521 150 A N -2.979 119.842 122.820 0.003 0.000 2.308 150 A HA 0.026 4.347 4.320 0.002 0.000 0.217 150 A C -0.445 177.140 177.584 0.002 0.000 1.216 150 A CA 0.327 52.365 52.037 0.003 0.000 0.864 150 A CB 0.809 19.811 19.000 0.003 0.000 0.902 150 A HN -0.565 7.387 8.150 0.003 0.200 0.499 151 K N 0.000 120.401 120.400 0.002 0.000 2.780 151 K HA 0.000 4.321 4.320 0.002 0.000 0.191 151 K CA 0.000 56.288 56.287 0.002 0.000 0.838 151 K CB 0.000 32.501 32.500 0.002 0.000 1.064 151 K HN 0.000 8.077 8.250 0.002 0.174 0.543