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 2o1k_1_B DATA FIRST_RESID 95 DATA SEQUENCE IEKQMDRVVK EMRRQLEMID KLTTREIEQV ELLKRIYDKL TVQ 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 -0.000 0.000 1.063 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 96 E N 2.738 122.938 120.200 -0.000 0.000 2.031 96 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 96 E C 2.273 178.873 176.600 -0.000 0.000 0.994 96 E CA 2.994 59.394 56.400 -0.000 0.000 0.800 96 E CB -0.869 28.831 29.700 -0.000 0.000 0.752 96 E HN 0.698 nan 8.360 nan 0.000 0.447 97 K N -0.288 120.112 120.400 -0.000 0.000 2.097 97 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 97 K C 2.660 179.260 176.600 -0.000 0.000 1.050 97 K CA 2.218 58.505 56.287 -0.000 0.000 0.938 97 K CB -1.473 31.027 32.500 -0.000 0.000 0.718 97 K HN 0.744 nan 8.250 nan 0.000 0.442 98 Q N -0.055 119.745 119.800 -0.000 0.000 2.084 98 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 98 Q C 2.238 178.238 176.000 -0.000 0.000 0.978 98 Q CA 2.136 57.939 55.803 -0.000 0.000 0.844 98 Q CB -0.516 28.222 28.738 -0.000 0.000 0.898 98 Q HN 0.775 nan 8.270 nan 0.000 0.426 99 M N 0.154 119.754 119.600 -0.000 0.000 2.254 99 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 99 M C 1.666 177.965 176.300 -0.000 0.000 1.066 99 M CA 1.941 57.241 55.300 -0.000 0.000 1.123 99 M CB 0.133 32.733 32.600 -0.000 0.000 1.388 99 M HN 0.520 nan 8.290 nan 0.000 0.425 100 D N 0.193 120.593 120.400 -0.000 0.000 2.144 100 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 100 D C 2.194 178.494 176.300 -0.000 0.000 0.978 100 D CA 2.054 56.054 54.000 -0.000 0.000 0.833 100 D CB 0.142 40.942 40.800 -0.000 0.000 0.961 100 D HN 0.345 nan 8.370 nan 0.000 0.470 101 R N 0.254 120.754 120.500 -0.000 0.000 2.081 101 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 101 R C 2.623 178.922 176.300 -0.000 0.000 1.131 101 R CA 1.574 57.674 56.100 -0.000 0.000 0.960 101 R CB -1.548 28.751 30.300 -0.000 0.000 0.856 101 R HN 0.214 nan 8.270 nan 0.000 0.436 102 V N 0.721 120.634 119.914 -0.000 0.000 2.287 102 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 102 V C 2.594 178.687 176.094 -0.000 0.000 1.053 102 V CA 2.126 64.426 62.300 -0.000 0.000 1.027 102 V CB -0.415 31.408 31.823 -0.000 0.000 0.646 102 V HN 0.443 nan 8.190 nan 0.000 0.447 103 V N 0.105 120.019 119.914 -0.000 0.000 2.343 103 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 103 V C 2.911 179.005 176.094 -0.000 0.000 1.051 103 V CA 2.600 64.899 62.300 -0.000 0.000 1.036 103 V CB -1.164 30.659 31.823 -0.000 0.000 0.654 103 V HN 0.688 nan 8.190 nan 0.000 0.451 104 K N 0.258 120.658 120.400 -0.000 0.000 2.057 104 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 104 K C 2.013 178.613 176.600 -0.000 0.000 1.049 104 K CA 2.007 58.294 56.287 -0.000 0.000 0.931 104 K CB -0.723 31.776 32.500 -0.000 0.000 0.714 104 K HN 0.575 nan 8.250 nan 0.000 0.440 105 E N 0.062 120.262 120.200 -0.000 0.000 2.106 105 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 105 E C 2.054 178.654 176.600 -0.000 0.000 0.984 105 E CA 1.471 57.871 56.400 -0.000 0.000 0.806 105 E CB -0.224 29.476 29.700 -0.000 0.000 0.750 105 E HN 0.617 nan 8.360 nan 0.000 0.458 106 M N -0.317 119.283 119.600 -0.000 0.000 2.086 106 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 106 M C 2.401 178.701 176.300 -0.000 0.000 1.067 106 M CA 1.732 57.032 55.300 -0.000 0.000 1.116 106 M CB -0.191 32.408 32.600 -0.001 0.000 1.348 106 M HN 0.023 nan 8.290 nan 0.000 0.407 107 R N -0.590 119.910 120.500 -0.000 0.000 2.120 107 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 107 R C 2.279 178.579 176.300 -0.000 0.000 1.123 107 R CA 1.278 57.378 56.100 -0.000 0.000 0.975 107 R CB -0.350 29.950 30.300 -0.000 0.000 0.866 107 R HN 0.339 nan 8.270 nan 0.000 0.446 108 R N 1.075 121.575 120.500 -0.000 0.000 2.081 108 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 108 R C 1.998 178.298 176.300 -0.000 0.000 1.131 108 R CA 1.701 57.801 56.100 -0.000 0.000 0.960 108 R CB 0.019 30.319 30.300 -0.000 0.000 0.856 108 R HN 0.302 nan 8.270 nan 0.000 0.436 109 Q N -0.072 119.728 119.800 -0.000 0.000 2.167 109 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 109 Q C 2.067 178.067 176.000 -0.001 0.000 0.970 109 Q CA 0.908 56.711 55.803 -0.001 0.000 0.855 109 Q CB 0.040 28.777 28.738 -0.001 0.000 0.911 109 Q HN 0.239 nan 8.270 nan 0.000 0.438 110 L N 1.211 122.433 121.223 -0.001 0.000 2.083 110 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 110 L C 2.036 178.906 176.870 -0.001 0.000 1.083 110 L CA 1.715 56.555 54.840 -0.001 0.000 0.752 110 L CB -0.488 41.571 42.059 -0.001 0.000 0.899 110 L HN 0.193 nan 8.230 nan 0.000 0.433 111 E N -1.055 119.145 120.200 -0.000 0.000 2.077 111 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 111 E C 2.223 178.823 176.600 -0.000 0.000 0.989 111 E CA 1.417 57.817 56.400 -0.000 0.000 0.800 111 E CB -0.216 29.484 29.700 -0.000 0.000 0.746 111 E HN 0.483 nan 8.360 nan 0.000 0.452 112 M N 0.220 119.820 119.600 -0.000 0.000 2.117 112 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 112 M C 2.265 178.565 176.300 -0.001 0.000 1.065 112 M CA 1.333 56.633 55.300 -0.000 0.000 1.114 112 M CB -0.189 32.411 32.600 -0.000 0.000 1.361 112 M HN 0.091 nan 8.290 nan 0.000 0.408 113 I N -0.190 120.380 120.570 -0.001 0.000 2.315 113 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 113 I C 2.022 178.139 176.117 -0.001 0.000 1.117 113 I CA 1.029 62.328 61.300 -0.001 0.000 1.404 113 I CB -0.468 37.531 38.000 -0.001 0.000 1.071 113 I HN 0.249 nan 8.210 nan 0.000 0.419 114 D N 1.140 121.540 120.400 -0.001 0.000 2.117 114 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 114 D C 2.173 178.472 176.300 -0.000 0.000 0.982 114 D CA 1.302 55.301 54.000 -0.001 0.000 0.828 114 D CB 0.099 40.899 40.800 -0.000 0.000 0.967 114 D HN 0.162 nan 8.370 nan 0.000 0.464 115 K N -0.322 120.078 120.400 -0.000 0.000 2.026 115 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 115 K C 2.024 178.624 176.600 -0.000 0.000 1.048 115 K CA 0.650 56.937 56.287 -0.000 0.000 0.929 115 K CB -0.216 32.284 32.500 0.000 0.000 0.713 115 K HN 0.103 nan 8.250 nan 0.000 0.439 116 L N 1.373 122.596 121.223 -0.000 0.000 2.046 116 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 116 L C 1.990 178.859 176.870 -0.001 0.000 1.077 116 L CA 1.954 56.794 54.840 -0.001 0.000 0.747 116 L CB -0.858 41.201 42.059 -0.001 0.000 0.896 116 L HN 0.122 nan 8.230 nan 0.000 0.432 117 T N -0.901 113.652 114.554 -0.001 0.000 2.665 117 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 117 T C 1.733 176.433 174.700 -0.001 0.000 1.035 117 T CA 2.138 64.237 62.100 -0.001 0.000 1.151 117 T CB -0.586 68.281 68.868 -0.001 0.000 0.862 117 T HN 0.467 nan 8.240 nan 0.000 0.438 118 T N 1.810 116.364 114.554 -0.000 0.000 2.720 118 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 118 T C 2.159 176.860 174.700 0.001 0.000 1.037 118 T CA 1.165 63.265 62.100 0.000 0.000 1.144 118 T CB -0.198 68.671 68.868 0.001 0.000 0.864 118 T HN 0.387 nan 8.240 nan 0.000 0.444 119 R N 0.732 121.233 120.500 0.000 0.000 2.092 119 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 119 R C 2.616 178.917 176.300 0.001 0.000 1.119 119 R CA 0.951 57.051 56.100 0.001 0.000 0.970 119 R CB -0.120 30.180 30.300 0.001 0.000 0.864 119 R HN 0.384 nan 8.270 nan 0.000 0.440 120 E N 0.784 120.984 120.200 -0.000 0.000 2.110 120 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 120 E C 2.047 178.646 176.600 -0.001 0.000 0.988 120 E CA 1.045 57.445 56.400 -0.001 0.000 0.804 120 E CB -0.074 29.625 29.700 -0.002 0.000 0.745 120 E HN 0.407 nan 8.360 nan 0.000 0.458 121 I N 1.125 121.695 120.570 -0.001 0.000 2.252 121 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 121 I C 2.217 178.335 176.117 0.002 0.000 1.102 121 I CA 1.120 62.420 61.300 0.000 0.000 1.385 121 I CB -0.291 37.710 38.000 0.000 0.000 1.064 121 I HN 0.062 nan 8.210 nan 0.000 0.414 122 E N 0.550 120.751 120.200 0.002 0.000 2.130 122 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 122 E C 2.195 178.798 176.600 0.005 0.000 0.998 122 E CA 1.188 57.590 56.400 0.004 0.000 0.806 122 E CB -0.149 29.553 29.700 0.004 0.000 0.738 122 E HN 0.568 nan 8.360 nan 0.000 0.459 123 Q N 0.225 120.026 119.800 0.003 0.000 2.124 123 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 123 Q C 2.407 178.409 176.000 0.004 0.000 0.977 123 Q CA 1.227 57.033 55.803 0.004 0.000 0.850 123 Q CB 0.017 28.755 28.738 0.001 0.000 0.901 123 Q HN 0.188 nan 8.270 nan 0.000 0.429 124 V N 1.452 121.367 119.914 0.002 0.000 2.343 124 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 124 V C 1.991 178.090 176.094 0.008 0.000 1.051 124 V CA 1.864 64.164 62.300 0.001 0.000 1.036 124 V CB -0.537 31.284 31.823 -0.003 0.000 0.654 124 V HN 0.363 nan 8.190 nan 0.000 0.451 125 E N 0.004 120.210 120.200 0.009 0.000 2.085 125 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 125 E C 2.265 178.876 176.600 0.019 0.000 0.994 125 E CA 1.390 57.799 56.400 0.014 0.000 0.801 125 E CB -0.243 29.464 29.700 0.011 0.000 0.743 125 E HN 0.496 nan 8.360 nan 0.000 0.453 126 L N 0.629 121.862 121.223 0.017 0.000 2.046 126 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 126 L C 2.514 179.402 176.870 0.030 0.000 1.077 126 L CA 0.820 55.672 54.840 0.021 0.000 0.747 126 L CB -0.276 41.792 42.059 0.015 0.000 0.896 126 L HN 0.153 nan 8.230 nan 0.000 0.432 127 L N -0.511 120.728 121.223 0.027 0.000 2.046 127 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 127 L C 2.641 179.551 176.870 0.066 0.000 1.077 127 L CA 1.435 56.296 54.840 0.035 0.000 0.747 127 L CB -0.427 41.638 42.059 0.009 0.000 0.896 127 L HN 0.193 nan 8.230 nan 0.000 0.432 128 K N -0.422 120.011 120.400 0.056 0.000 2.057 128 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 128 K C 2.261 178.924 176.600 0.105 0.000 1.049 128 K CA 1.362 57.702 56.287 0.088 0.000 0.931 128 K CB -0.143 32.391 32.500 0.056 0.000 0.714 128 K HN 0.043 nan 8.250 nan 0.000 0.440 129 R N 1.449 121.988 120.500 0.065 0.000 2.081 129 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 129 R C 1.964 178.294 176.300 0.050 0.000 1.131 129 R CA 1.234 57.362 56.100 0.047 0.000 0.960 129 R CB -0.374 29.944 30.300 0.030 0.000 0.856 129 R HN 0.143 nan 8.270 nan 0.000 0.436 130 I N -0.557 120.052 120.570 0.065 0.000 2.179 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 130 I C 1.922 178.094 176.117 0.091 0.000 1.088 130 I CA 1.325 62.664 61.300 0.064 0.000 1.357 130 I CB -0.401 37.639 38.000 0.066 0.000 1.051 130 I HN 0.216 nan 8.210 nan 0.000 0.409 131 Y N 1.993 122.293 120.300 -0.000 0.000 2.181 131 Y HA -0.308 4.242 4.550 -0.000 0.000 0.288 131 Y C 2.154 178.054 175.900 -0.000 0.000 1.146 131 Y CA 1.726 59.827 58.100 -0.000 0.000 1.164 131 Y CB -0.419 38.041 38.460 -0.000 0.000 0.982 131 Y HN 0.209 nan 8.280 nan 0.000 0.515 132 D N -0.049 120.317 120.400 -0.057 0.000 2.144 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 132 D C 2.040 178.263 176.300 -0.128 0.000 0.984 132 D CA 1.442 55.368 54.000 -0.123 0.000 0.834 132 D CB -0.173 40.615 40.800 -0.021 0.000 0.955 132 D HN 0.382 nan 8.370 nan 0.000 0.465 133 K N 0.028 120.383 120.400 -0.075 0.000 2.097 133 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 133 K C 2.248 178.797 176.600 -0.085 0.000 1.049 133 K CA 0.512 56.763 56.287 -0.060 0.000 0.933 133 K CB -0.046 32.438 32.500 -0.027 0.000 0.717 133 K HN 0.163 nan 8.250 nan 0.000 0.442 134 L N 0.365 121.516 121.223 -0.119 0.000 2.027 134 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 134 L C 2.378 179.144 176.870 -0.173 0.000 1.074 134 L CA 1.273 56.038 54.840 -0.126 0.000 0.745 134 L CB -0.710 41.286 42.059 -0.104 0.000 0.898 134 L HN 0.187 nan 8.230 nan 0.000 0.433 135 T N -0.449 113.927 114.554 -0.297 0.000 2.720 135 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 135 T C 2.004 176.620 174.700 -0.139 0.000 1.037 135 T CA 1.340 63.287 62.100 -0.255 0.000 1.144 135 T CB -0.251 68.410 68.868 -0.345 0.000 0.864 135 T HN 0.050 nan 8.240 nan 0.000 0.444 136 V N 1.175 121.018 119.914 -0.118 0.000 2.295 136 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 136 V C 1.610 177.670 176.094 -0.057 0.000 1.049 136 V CA 1.470 63.727 62.300 -0.072 0.000 1.024 136 V CB -0.549 31.240 31.823 -0.057 0.000 0.648 136 V HN 0.546 nan 8.190 nan 0.000 0.447 137 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 137 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 137 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481