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 2zzo_1_N DATA FIRST_RESID 35 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.600 174.600 0.001 0.000 1.055 35 S CA 0.000 58.200 58.200 0.001 0.000 1.107 35 S CB 0.000 63.200 63.200 0.001 0.000 0.593 36 G N 2.013 110.814 108.800 0.001 0.000 2.484 36 G HA2 0.122 4.082 3.960 -0.001 0.000 0.218 36 G HA3 0.122 4.082 3.960 -0.001 0.000 0.218 36 G C 1.249 176.149 174.900 0.001 0.000 1.130 36 G CA 0.911 46.012 45.100 0.001 0.000 0.784 36 G HN 0.555 nan 8.290 nan 0.000 0.543 37 I N 0.376 120.946 120.570 0.001 0.000 2.193 37 I HA -0.113 4.056 4.170 -0.001 0.000 0.240 37 I C 2.702 178.819 176.117 0.001 0.000 1.084 37 I CA 0.481 61.782 61.300 0.001 0.000 1.365 37 I CB -0.314 37.686 38.000 0.001 0.000 1.064 37 I HN -0.015 nan 8.210 nan 0.000 0.410 38 V N 0.719 120.633 119.914 0.001 0.000 2.392 38 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 38 V C 2.467 178.562 176.094 0.001 0.000 1.059 38 V CA 1.974 64.274 62.300 0.001 0.000 1.051 38 V CB -0.681 31.142 31.823 0.001 0.000 0.658 38 V HN 0.443 nan 8.190 nan 0.000 0.455 39 Q N 0.138 119.939 119.800 0.001 0.000 2.079 39 Q HA -0.236 4.103 4.340 -0.001 0.000 0.200 39 Q C 2.181 178.183 176.000 0.002 0.000 0.974 39 Q CA 2.015 57.819 55.803 0.002 0.000 0.840 39 Q CB -0.409 28.330 28.738 0.002 0.000 0.898 39 Q HN 0.634 nan 8.270 nan 0.000 0.430 40 Q N -0.018 119.783 119.800 0.002 0.000 2.124 40 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 40 Q C 1.929 177.930 176.000 0.002 0.000 0.977 40 Q CA 1.930 57.734 55.803 0.002 0.000 0.850 40 Q CB -0.087 28.652 28.738 0.001 0.000 0.901 40 Q HN 0.553 nan 8.270 nan 0.000 0.429 41 Q N -0.396 119.405 119.800 0.002 0.000 2.119 41 Q HA -0.143 4.196 4.340 -0.001 0.000 0.201 41 Q C 1.957 177.958 176.000 0.002 0.000 0.972 41 Q CA 1.115 56.919 55.803 0.001 0.000 0.847 41 Q CB -0.235 28.503 28.738 0.001 0.000 0.903 41 Q HN 0.552 nan 8.270 nan 0.000 0.433 42 N N 0.630 119.332 118.700 0.002 0.000 2.043 42 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 42 N C 1.465 176.977 175.510 0.005 0.000 1.037 42 N CA 1.118 54.170 53.050 0.003 0.000 0.851 42 N CB 0.076 38.566 38.487 0.004 0.000 1.027 42 N HN 0.245 nan 8.380 nan 0.000 0.422 43 N N 1.103 119.805 118.700 0.004 0.000 2.104 43 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 43 N C 1.908 177.421 175.510 0.005 0.000 1.024 43 N CA 0.787 53.840 53.050 0.005 0.000 0.853 43 N CB -0.439 38.051 38.487 0.004 0.000 1.008 43 N HN 0.347 nan 8.380 nan 0.000 0.424 44 L N 0.050 121.275 121.223 0.004 0.000 2.109 44 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 44 L C 2.210 179.081 176.870 0.002 0.000 1.086 44 L CA 0.324 55.166 54.840 0.003 0.000 0.760 44 L CB -0.386 41.674 42.059 0.001 0.000 0.910 44 L HN 0.105 nan 8.230 nan 0.000 0.437 45 L N 0.356 121.580 121.223 0.002 0.000 2.017 45 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 45 L C 2.659 179.531 176.870 0.004 0.000 1.073 45 L CA 1.743 56.583 54.840 0.001 0.000 0.745 45 L CB -0.575 41.484 42.059 0.001 0.000 0.894 45 L HN 0.055 nan 8.230 nan 0.000 0.432 46 R N -0.580 119.926 120.500 0.009 0.000 2.120 46 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 46 R C 2.256 178.567 176.300 0.018 0.000 1.123 46 R CA 1.351 57.461 56.100 0.016 0.000 0.975 46 R CB -0.545 29.764 30.300 0.016 0.000 0.866 46 R HN 0.563 nan 8.270 nan 0.000 0.446 47 A N 0.676 123.503 122.820 0.012 0.000 1.897 47 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 47 A C 2.088 179.678 177.584 0.009 0.000 1.181 47 A CA 0.982 53.027 52.037 0.013 0.000 0.620 47 A CB -0.387 18.618 19.000 0.009 0.000 0.821 47 A HN 0.188 nan 8.150 nan 0.000 0.443 48 I N -0.224 120.346 120.570 0.000 0.000 2.248 48 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 48 I C 2.430 178.531 176.117 -0.026 0.000 1.107 48 I CA 1.764 63.057 61.300 -0.011 0.000 1.373 48 I CB -0.383 37.610 38.000 -0.013 0.000 1.055 48 I HN 0.435 nan 8.210 nan 0.000 0.418 49 E N 0.630 120.818 120.200 -0.019 0.000 2.107 49 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 49 E C 2.294 178.878 176.600 -0.028 0.000 0.982 49 E CA 1.131 57.501 56.400 -0.050 0.000 0.809 49 E CB -0.127 29.571 29.700 -0.002 0.000 0.756 49 E HN 0.513 nan 8.360 nan 0.000 0.459 50 A N 0.737 123.591 122.820 0.057 0.000 2.016 50 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 50 A C 1.956 179.587 177.584 0.079 0.000 1.162 50 A CA 0.854 52.970 52.037 0.131 0.000 0.662 50 A CB -0.127 18.924 19.000 0.086 0.000 0.812 50 A HN 0.129 nan 8.150 nan 0.000 0.450 51 Q N -1.218 118.596 119.800 0.024 0.000 2.172 51 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 51 Q C 2.230 178.224 176.000 -0.009 0.000 0.964 51 Q CA 1.352 57.163 55.803 0.013 0.000 0.855 51 Q CB -0.098 28.643 28.738 0.004 0.000 0.918 51 Q HN 0.683 nan 8.270 nan 0.000 0.444 52 Q N 0.188 119.951 119.800 -0.062 0.000 2.096 52 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 52 Q C 1.703 177.621 176.000 -0.137 0.000 0.982 52 Q CA 1.680 57.410 55.803 -0.121 0.000 0.850 52 Q CB -0.150 28.476 28.738 -0.187 0.000 0.901 52 Q HN 0.482 nan 8.270 nan 0.000 0.422 53 H N -0.370 118.701 119.070 0.002 0.000 2.352 53 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 53 H C 2.057 177.386 175.328 0.001 0.000 1.097 53 H CA 1.588 57.634 56.048 -0.003 0.000 1.311 53 H CB -0.271 29.484 29.762 -0.012 0.000 1.377 53 H HN 0.277 nan 8.280 nan 0.000 0.504 54 L N 0.259 121.554 121.223 0.120 0.000 2.046 54 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 54 L C 2.691 179.597 176.870 0.061 0.000 1.077 54 L CA 0.816 55.701 54.840 0.074 0.000 0.747 54 L CB -0.459 41.632 42.059 0.053 0.000 0.896 54 L HN 0.192 nan 8.230 nan 0.000 0.432 55 L N -0.672 120.577 121.223 0.043 0.000 2.083 55 L HA -0.264 4.076 4.340 -0.001 0.000 0.209 55 L C 2.674 179.579 176.870 0.059 0.000 1.083 55 L CA 1.371 56.234 54.840 0.040 0.000 0.752 55 L CB -0.352 41.717 42.059 0.017 0.000 0.899 55 L HN 0.359 nan 8.230 nan 0.000 0.433 56 Q N -0.445 119.392 119.800 0.062 0.000 2.167 56 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 56 Q C 2.297 178.376 176.000 0.132 0.000 0.970 56 Q CA 1.060 56.917 55.803 0.090 0.000 0.855 56 Q CB -0.121 28.668 28.738 0.086 0.000 0.911 56 Q HN 0.506 nan 8.270 nan 0.000 0.438 57 L N 0.620 121.909 121.223 0.109 0.000 2.046 57 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 57 L C 2.758 179.745 176.870 0.195 0.000 1.077 57 L CA 1.661 56.573 54.840 0.120 0.000 0.747 57 L CB -1.013 41.074 42.059 0.047 0.000 0.896 57 L HN 0.421 nan 8.230 nan 0.000 0.432 58 T N -3.323 111.313 114.554 0.136 0.000 2.867 58 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 58 T C 1.815 176.590 174.700 0.125 0.000 1.057 58 T CA 1.048 63.224 62.100 0.126 0.000 1.136 58 T CB -0.623 68.291 68.868 0.078 0.000 0.874 58 T HN 0.068 nan 8.240 nan 0.000 0.466 59 V N 0.095 120.082 119.914 0.123 0.000 2.261 59 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 59 V C 2.228 178.394 176.094 0.121 0.000 1.047 59 V CA 1.861 64.220 62.300 0.097 0.000 1.015 59 V CB -1.048 30.828 31.823 0.089 0.000 0.642 59 V HN 0.702 nan 8.190 nan 0.000 0.446 60 W N 1.246 122.552 121.300 0.011 0.000 2.290 60 W HA -0.276 4.385 4.660 0.000 0.000 0.328 60 W C 2.376 178.900 176.519 0.008 0.000 1.272 60 W CA 2.651 60.002 57.345 0.010 0.000 1.262 60 W CB -0.906 28.562 29.460 0.014 0.000 1.151 60 W HN 0.278 nan 8.180 nan 0.000 0.473 61 G N 0.214 109.211 108.800 0.328 0.000 2.442 61 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 61 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 61 G C 1.458 176.301 174.900 -0.095 0.000 1.141 61 G CA 1.431 46.609 45.100 0.129 0.000 0.763 61 G HN 0.408 nan 8.290 nan 0.000 0.554 62 I N -0.065 120.476 120.570 -0.048 0.000 2.252 62 I HA -0.090 4.079 4.170 -0.001 0.000 0.245 62 I C 2.762 178.801 176.117 -0.130 0.000 1.102 62 I CA 1.090 62.350 61.300 -0.066 0.000 1.385 62 I CB -0.090 37.897 38.000 -0.022 0.000 1.064 62 I HN 0.087 nan 8.210 nan 0.000 0.414 63 K N 0.202 120.492 120.400 -0.183 0.000 2.148 63 K HA -0.158 4.162 4.320 -0.001 0.000 0.204 63 K C 2.228 178.654 176.600 -0.289 0.000 1.050 63 K CA 0.934 57.094 56.287 -0.211 0.000 0.942 63 K CB -0.012 32.368 32.500 -0.201 0.000 0.724 63 K HN 0.216 nan 8.250 nan 0.000 0.446 64 Q N 0.626 120.143 119.800 -0.472 0.000 2.016 64 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 64 Q C 2.248 178.093 176.000 -0.259 0.000 0.978 64 Q CA 1.366 56.887 55.803 -0.471 0.000 0.833 64 Q CB -0.315 27.977 28.738 -0.745 0.000 0.895 64 Q HN 0.336 nan 8.270 nan 0.000 0.427 65 L N 0.814 121.916 121.223 -0.203 0.000 2.012 65 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 65 L C 2.781 179.593 176.870 -0.097 0.000 1.073 65 L CA 1.436 56.207 54.840 -0.114 0.000 0.748 65 L CB -0.598 41.416 42.059 -0.076 0.000 0.891 65 L HN 0.340 nan 8.230 nan 0.000 0.431 66 Q N 0.223 119.961 119.800 -0.103 0.000 2.077 66 Q HA -0.290 4.050 4.340 -0.001 0.000 0.206 66 Q C 2.253 178.206 176.000 -0.078 0.000 0.989 66 Q CA 2.275 58.030 55.803 -0.079 0.000 0.853 66 Q CB -0.107 28.584 28.738 -0.079 0.000 0.907 66 Q HN 0.544 nan 8.270 nan 0.000 0.418 67 A N 1.131 123.891 122.820 -0.100 0.000 1.877 67 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 67 A C 2.122 179.666 177.584 -0.067 0.000 1.186 67 A CA 1.383 53.370 52.037 -0.084 0.000 0.620 67 A CB -0.545 18.393 19.000 -0.102 0.000 0.822 67 A HN 0.343 nan 8.150 nan 0.000 0.443 68 R N -1.112 119.343 120.500 -0.075 0.000 2.096 68 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 68 R C 1.899 178.174 176.300 -0.041 0.000 1.127 68 R CA 1.495 57.562 56.100 -0.054 0.000 0.968 68 R CB -0.526 29.741 30.300 -0.054 0.000 0.861 68 R HN 0.512 nan 8.270 nan 0.000 0.440 69 I N 1.079 121.623 120.570 -0.043 0.000 2.252 69 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 69 I C 1.737 177.837 176.117 -0.028 0.000 1.102 69 I CA 0.745 62.025 61.300 -0.033 0.000 1.385 69 I CB -0.304 37.676 38.000 -0.033 0.000 1.064 69 I HN 0.093 nan 8.210 nan 0.000 0.414 70 L N 0.000 121.204 121.223 -0.032 0.000 2.949 70 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 70 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 70 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502