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 3f4y_1_C DATA FIRST_RESID 1 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 1 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 G N 3.529 112.330 108.800 0.001 0.000 2.402 2 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 2 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 2 G C 1.336 176.237 174.900 0.002 0.000 1.162 2 G CA 1.857 46.958 45.100 0.001 0.000 0.777 2 G HN 0.151 8.442 8.290 0.001 0.000 0.539 3 I N -1.435 119.136 120.570 0.002 0.000 2.500 3 I HA -0.146 4.025 4.170 0.002 0.000 0.252 3 I C 1.153 177.271 176.117 0.002 0.000 1.142 3 I CA 2.271 63.572 61.300 0.002 0.000 1.451 3 I CB -0.157 37.844 38.000 0.002 0.000 1.093 3 I HN -0.339 7.872 8.210 0.002 0.000 0.430 4 V N 0.294 120.209 119.914 0.002 0.000 2.719 4 V HA -0.361 3.761 4.120 0.002 0.000 0.252 4 V C 1.970 178.065 176.094 0.002 0.000 1.065 4 V CA 3.132 65.434 62.300 0.002 0.000 1.086 4 V CB -0.462 31.362 31.823 0.002 0.000 0.700 4 V HN -0.441 7.750 8.190 0.002 0.000 0.467 5 Q N 0.405 120.206 119.800 0.002 0.000 2.084 5 Q HA -0.373 3.969 4.340 0.002 0.000 0.202 5 Q C 1.735 177.736 176.000 0.003 0.000 0.978 5 Q CA 3.143 58.947 55.803 0.002 0.000 0.844 5 Q CB -0.588 28.151 28.738 0.002 0.000 0.898 5 Q HN 0.266 8.425 8.270 0.002 0.112 0.426 6 Q N -0.597 119.204 119.800 0.003 0.000 2.123 6 Q HA -0.267 4.074 4.340 0.003 0.000 0.199 6 Q C 2.528 178.530 176.000 0.004 0.000 0.966 6 Q CA 2.896 58.701 55.803 0.003 0.000 0.845 6 Q CB -0.630 28.110 28.738 0.003 0.000 0.907 6 Q HN -0.598 7.575 8.270 0.002 0.099 0.439 7 Q N -1.107 118.695 119.800 0.004 0.000 2.112 7 Q HA -0.416 3.927 4.340 0.004 0.000 0.206 7 Q C 2.664 178.667 176.000 0.005 0.000 0.987 7 Q CA 2.963 58.768 55.803 0.004 0.000 0.858 7 Q CB -0.690 28.051 28.738 0.004 0.000 0.905 7 Q HN 0.125 8.397 8.270 0.003 0.000 0.420 8 N N -0.282 118.420 118.700 0.004 0.000 2.142 8 N HA -0.273 4.470 4.740 0.005 0.000 0.186 8 N C 2.200 177.713 175.510 0.005 0.000 1.023 8 N CA 2.961 56.014 53.050 0.004 0.000 0.852 8 N CB -0.031 38.458 38.487 0.003 0.000 0.998 8 N HN -0.565 7.732 8.380 0.004 0.086 0.424 9 N N 0.764 119.467 118.700 0.004 0.000 2.094 9 N HA -0.335 4.408 4.740 0.005 0.000 0.191 9 N C 2.517 178.031 175.510 0.006 0.000 1.023 9 N CA 3.190 56.243 53.050 0.005 0.000 0.857 9 N CB -0.254 38.236 38.487 0.004 0.000 1.013 9 N HN 0.266 8.543 8.380 0.004 0.105 0.426 10 L N -1.351 119.876 121.223 0.006 0.000 2.044 10 L HA -0.328 4.016 4.340 0.008 0.000 0.205 10 L C 1.867 178.743 176.870 0.009 0.000 1.075 10 L CA 2.969 57.814 54.840 0.008 0.000 0.747 10 L CB -0.258 41.805 42.059 0.007 0.000 0.903 10 L HN -0.137 8.097 8.230 0.006 0.000 0.435 11 L N -1.020 120.208 121.223 0.009 0.000 2.046 11 L HA -0.365 3.982 4.340 0.011 0.000 0.208 11 L C 1.740 178.618 176.870 0.013 0.000 1.077 11 L CA 3.182 58.028 54.840 0.011 0.000 0.747 11 L CB -0.540 41.524 42.059 0.009 0.000 0.896 11 L HN -0.260 7.975 8.230 0.008 0.000 0.432 12 R N -1.881 118.626 120.500 0.011 0.000 2.096 12 R HA -0.322 4.193 4.340 0.014 -0.167 0.235 12 R C 2.360 178.669 176.300 0.015 0.000 1.127 12 R CA 3.333 59.440 56.100 0.012 0.000 0.968 12 R CB -0.274 30.031 30.300 0.008 0.000 0.861 12 R HN -0.208 8.068 8.270 0.009 0.000 0.440 13 A N 0.024 122.852 122.820 0.014 0.000 1.902 13 A HA -0.203 4.127 4.320 0.016 0.000 0.217 13 A C 2.124 179.721 177.584 0.022 0.000 1.181 13 A CA 2.987 55.033 52.037 0.016 0.000 0.623 13 A CB -0.846 18.162 19.000 0.013 0.000 0.818 13 A HN -0.416 7.741 8.150 0.012 0.000 0.443 14 I N -1.074 119.508 120.570 0.020 0.000 2.226 14 I HA -0.512 3.671 4.170 0.023 0.000 0.245 14 I C 2.223 178.359 176.117 0.032 0.000 1.100 14 I CA 4.093 65.406 61.300 0.023 0.000 1.374 14 I CB -0.030 37.981 38.000 0.018 0.000 1.057 14 I HN -0.310 7.910 8.210 0.017 0.000 0.413 15 E N -0.749 119.471 120.200 0.033 0.000 2.077 15 E HA -0.410 3.969 4.350 0.048 0.000 0.193 15 E C 2.356 178.998 176.600 0.070 0.000 0.989 15 E CA 3.355 59.783 56.400 0.047 0.000 0.800 15 E CB -0.395 29.329 29.700 0.039 0.000 0.746 15 E HN -0.212 8.165 8.360 0.027 0.000 0.452 16 A N -0.359 122.494 122.820 0.054 0.000 1.929 16 A HA -0.333 4.032 4.320 0.075 0.000 0.216 16 A C 1.974 179.609 177.584 0.085 0.000 1.176 16 A CA 3.217 55.292 52.037 0.064 0.000 0.628 16 A CB -0.706 18.313 19.000 0.032 0.000 0.816 16 A HN -0.214 7.875 8.150 0.040 0.085 0.444 17 Q N -1.515 118.320 119.800 0.060 0.000 2.124 17 Q HA -0.378 3.994 4.340 0.054 0.000 0.202 17 Q C 2.583 178.618 176.000 0.059 0.000 0.977 17 Q CA 3.398 59.233 55.803 0.053 0.000 0.850 17 Q CB -0.159 28.600 28.738 0.035 0.000 0.901 17 Q HN -0.106 8.193 8.270 0.048 0.000 0.429 18 Q N -0.229 119.606 119.800 0.059 0.000 2.084 18 Q HA -0.306 4.051 4.340 0.028 0.000 0.202 18 Q C 2.351 178.377 176.000 0.045 0.000 0.978 18 Q CA 2.633 58.462 55.803 0.043 0.000 0.844 18 Q CB -0.430 28.329 28.738 0.034 0.000 0.898 18 Q HN -0.102 8.203 8.270 0.058 0.000 0.426 19 H N 1.238 120.323 119.070 0.025 0.000 2.357 19 H HA -0.189 4.549 4.556 0.033 -0.163 0.301 19 H C 2.451 177.809 175.328 0.050 0.000 1.082 19 H CA 3.563 59.631 56.048 0.034 0.000 1.342 19 H CB 0.130 29.910 29.762 0.029 0.000 1.389 19 H HN -0.613 7.785 8.280 0.195 0.000 0.511 20 L N -1.707 119.626 121.223 0.184 0.000 2.042 20 L HA -0.430 4.003 4.340 0.155 0.000 0.210 20 L C 1.605 178.523 176.870 0.080 0.000 1.076 20 L CA 3.281 58.197 54.840 0.125 0.000 0.749 20 L CB -0.225 41.886 42.059 0.088 0.000 0.893 20 L HN -0.153 8.183 8.230 0.177 0.000 0.432 21 L N -1.784 119.469 121.223 0.051 0.000 2.017 21 L HA -0.414 3.946 4.340 0.034 0.000 0.208 21 L C 2.665 179.551 176.870 0.027 0.000 1.073 21 L CA 3.062 57.921 54.840 0.031 0.000 0.745 21 L CB -0.303 41.768 42.059 0.019 0.000 0.894 21 L HN -0.205 8.056 8.230 0.052 0.000 0.432 22 Q N -1.442 118.352 119.800 -0.010 0.000 2.096 22 Q HA -0.392 3.940 4.340 -0.013 0.000 0.204 22 Q C 2.875 178.920 176.000 0.075 0.000 0.982 22 Q CA 3.240 59.025 55.803 -0.030 0.000 0.850 22 Q CB -0.163 28.466 28.738 -0.182 0.000 0.901 22 Q HN -0.488 7.762 8.270 -0.034 0.000 0.422 23 L N -2.160 119.134 121.223 0.119 0.000 2.046 23 L HA -0.356 4.259 4.340 0.458 0.000 0.208 23 L C 2.133 179.111 176.870 0.179 0.000 1.077 23 L CA 3.010 58.014 54.840 0.273 0.000 0.747 23 L CB -0.555 41.665 42.059 0.268 0.000 0.896 23 L HN -0.315 7.963 8.230 0.081 0.000 0.432 24 T N -0.688 113.921 114.554 0.092 0.000 2.777 24 T HA -0.391 3.964 4.350 0.007 0.000 0.266 24 T C 2.183 176.913 174.700 0.050 0.000 1.040 24 T CA 4.212 66.336 62.100 0.040 0.000 1.141 24 T CB -0.552 68.330 68.868 0.023 0.000 0.868 24 T HN -0.275 7.937 8.240 0.083 0.078 0.444 25 V N 2.144 122.105 119.914 0.078 0.000 2.332 25 V HA -0.538 3.616 4.120 0.056 0.000 0.248 25 V C 1.468 177.650 176.094 0.148 0.000 1.055 25 V CA 3.850 66.200 62.300 0.084 0.000 1.038 25 V CB -0.518 31.344 31.823 0.066 0.000 0.651 25 V HN -0.421 7.814 8.190 0.075 0.000 0.450 26 W N 0.251 121.540 121.300 -0.018 0.000 2.333 26 W HA -0.341 4.311 4.660 -0.014 0.000 0.316 26 W C 1.786 178.302 176.519 -0.006 0.000 1.215 26 W CA 2.856 60.193 57.345 -0.012 0.000 1.278 26 W CB -0.801 28.651 29.460 -0.012 0.000 1.154 26 W HN -0.084 8.289 8.180 0.322 0.000 0.486 27 G N -1.248 107.432 108.800 -0.200 0.000 2.491 27 G HA2 -0.529 3.281 3.960 -0.512 0.000 0.218 27 G HA3 -0.529 3.272 3.960 -0.265 0.000 0.218 27 G C 1.329 176.149 174.900 -0.133 0.000 1.180 27 G CA 2.236 47.148 45.100 -0.312 0.000 0.774 27 G HN -0.255 7.966 8.290 -0.115 0.000 0.562 28 I N 1.850 122.392 120.570 -0.046 0.000 2.208 28 I HA -0.599 3.553 4.170 -0.029 0.000 0.245 28 I C 1.857 177.978 176.117 0.007 0.000 1.097 28 I CA 3.838 65.129 61.300 -0.015 0.000 1.363 28 I CB -0.161 37.841 38.000 0.004 0.000 1.051 28 I HN -0.422 7.773 8.210 -0.026 0.000 0.413 29 K N -0.294 120.136 120.400 0.049 0.000 2.057 29 K HA -0.311 4.042 4.320 0.056 0.000 0.207 29 K C 2.927 179.568 176.600 0.069 0.000 1.049 29 K CA 3.381 59.714 56.287 0.077 0.000 0.931 29 K CB -0.292 32.288 32.500 0.134 0.000 0.714 29 K HN -0.329 7.964 8.250 0.072 0.000 0.440 30 Q N -0.804 119.028 119.800 0.052 0.000 2.084 30 Q HA -0.297 4.086 4.340 0.072 0.000 0.202 30 Q C 2.817 178.813 176.000 -0.008 0.000 0.978 30 Q CA 3.142 58.958 55.803 0.021 0.000 0.844 30 Q CB 0.012 28.699 28.738 -0.085 0.000 0.898 30 Q HN -0.300 7.990 8.270 0.034 0.000 0.426 31 L N -1.016 120.188 121.223 -0.032 0.000 2.046 31 L HA -0.408 3.914 4.340 -0.030 0.000 0.208 31 L C 1.843 178.708 176.870 -0.008 0.000 1.077 31 L CA 2.979 57.802 54.840 -0.027 0.000 0.747 31 L CB -0.393 41.644 42.059 -0.036 0.000 0.896 31 L HN -0.303 7.899 8.230 -0.047 0.000 0.432 32 Q N -0.409 119.392 119.800 0.002 0.000 2.061 32 Q HA -0.446 3.896 4.340 0.004 0.000 0.204 32 Q C 2.291 178.298 176.000 0.012 0.000 0.984 32 Q CA 3.509 59.317 55.803 0.008 0.000 0.846 32 Q CB -0.062 28.685 28.738 0.015 0.000 0.902 32 Q HN 0.099 8.371 8.270 0.003 0.000 0.421 33 A N -1.992 120.840 122.820 0.020 0.000 1.933 33 A HA -0.210 4.123 4.320 0.021 0.000 0.218 33 A C 1.476 179.070 177.584 0.015 0.000 1.175 33 A CA 2.358 54.408 52.037 0.022 0.000 0.628 33 A CB -0.560 18.461 19.000 0.035 0.000 0.814 33 A HN -0.186 7.980 8.150 0.025 0.000 0.444 34 R N -2.409 118.097 120.500 0.010 0.000 2.100 34 R HA -0.096 4.248 4.340 0.007 0.000 0.220 34 R C 1.408 177.709 176.300 0.002 0.000 1.091 34 R CA 1.369 57.471 56.100 0.005 0.000 0.986 34 R CB 0.252 30.551 30.300 -0.001 0.000 0.888 34 R HN -0.488 7.698 8.270 0.008 0.089 0.444 35 I N -1.436 119.133 120.570 -0.000 0.000 2.296 35 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 35 I C 0.730 176.848 176.117 0.001 0.000 1.087 35 I CA 2.347 63.646 61.300 -0.001 0.000 1.393 35 I CB 0.790 38.788 38.000 -0.004 0.000 1.093 35 I HN 0.048 8.258 8.210 -0.001 0.000 0.421 36 L N 0.000 121.225 121.223 0.004 0.000 2.949 36 L HA 0.000 4.342 4.340 0.004 0.000 0.249 36 L CA 0.000 54.843 54.840 0.005 0.000 0.813 36 L CB 0.000 42.063 42.059 0.007 0.000 0.961 36 L HN 0.000 8.122 8.230 0.004 0.111 0.502