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 1r7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGSWLRDIWD WICEVLSDFK TWLKAKLMPQ L 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 4.485 4.470 0.026 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 G N 2.297 111.133 108.800 0.061 0.000 2.525 2 G HA2 -0.199 3.797 3.960 0.060 0.000 0.248 2 G HA3 -0.199 3.822 3.960 0.102 0.000 0.248 2 G C -0.668 174.289 174.900 0.096 0.000 1.238 2 G CA -0.217 44.931 45.100 0.081 0.000 0.926 2 G HN 0.214 8.529 8.290 0.042 0.000 0.574 3 S N 2.438 118.208 115.700 0.117 0.000 2.661 3 S HA 0.289 4.814 4.470 0.092 0.000 0.245 3 S C -0.100 174.584 174.600 0.140 0.000 1.117 3 S CA -0.707 57.555 58.200 0.104 0.000 1.091 3 S CB 0.427 63.664 63.200 0.062 0.000 0.887 3 S HN 0.140 8.525 8.310 0.125 0.000 0.491 4 W N 2.257 123.573 121.300 0.026 0.000 2.381 4 W HA -0.352 4.327 4.660 0.031 0.000 0.301 4 W C 0.397 176.946 176.519 0.050 0.000 1.205 4 W CA 5.466 62.830 57.345 0.031 0.000 1.285 4 W CB 0.527 29.997 29.460 0.017 0.000 1.133 4 W HN -0.340 7.990 8.180 0.346 0.057 0.521 5 L N -4.945 116.513 121.223 0.392 0.000 2.313 5 L HA -0.075 4.484 4.340 0.366 0.000 0.214 5 L C 1.772 178.755 176.870 0.189 0.000 1.119 5 L CA 2.558 57.573 54.840 0.291 0.000 0.809 5 L CB -0.542 41.649 42.059 0.220 0.000 0.933 5 L HN -0.447 8.002 8.230 0.366 0.000 0.449 6 R N -0.781 119.800 120.500 0.135 0.000 2.080 6 R HA -0.199 4.214 4.340 0.121 0.000 0.222 6 R C 1.978 178.391 176.300 0.188 0.000 1.107 6 R CA 3.198 59.377 56.100 0.131 0.000 0.980 6 R CB -0.360 29.976 30.300 0.060 0.000 0.879 6 R HN -0.210 8.003 8.270 0.134 0.138 0.439 7 D N 0.221 120.666 120.400 0.075 0.000 2.092 7 D HA -0.253 4.424 4.640 0.061 0.000 0.193 7 D C 1.961 178.279 176.300 0.029 0.000 0.994 7 D CA 3.677 57.686 54.000 0.015 0.000 0.828 7 D CB 0.003 40.727 40.800 -0.127 0.000 0.963 7 D HN 0.084 8.365 8.370 0.042 0.114 0.450 8 I N -0.900 119.638 120.570 -0.055 0.000 2.361 8 I HA -0.387 3.732 4.170 -0.085 0.000 0.251 8 I C 0.707 176.950 176.117 0.211 0.000 1.133 8 I CA 3.008 64.299 61.300 -0.016 0.000 1.413 8 I CB 0.125 38.047 38.000 -0.130 0.000 1.073 8 I HN -0.877 7.250 8.210 -0.139 0.000 0.424 9 W N 0.174 121.511 121.300 0.062 0.000 2.418 9 W HA -0.417 4.302 4.660 0.098 0.000 0.292 9 W C 1.003 177.566 176.519 0.075 0.000 1.213 9 W CA 4.105 61.497 57.345 0.079 0.000 1.283 9 W CB 0.277 29.767 29.460 0.050 0.000 1.119 9 W HN -0.743 7.542 8.180 0.363 0.113 0.542 10 D N -0.025 120.563 120.400 0.313 0.000 2.133 10 D HA -0.480 4.236 4.640 0.127 0.000 0.195 10 D C 1.656 177.930 176.300 -0.042 0.000 0.997 10 D CA 4.757 58.836 54.000 0.132 0.000 0.840 10 D CB -0.171 40.745 40.800 0.193 0.000 0.947 10 D HN 0.048 8.569 8.370 0.399 0.088 0.452 11 W N -0.371 120.845 121.300 -0.140 0.000 2.381 11 W HA -0.272 4.312 4.660 -0.126 0.000 0.301 11 W C 1.318 177.701 176.519 -0.226 0.000 1.205 11 W CA 3.901 61.154 57.345 -0.153 0.000 1.285 11 W CB 0.251 29.639 29.460 -0.120 0.000 1.133 11 W HN -0.761 7.579 8.180 0.266 0.000 0.521 12 I N -0.398 120.048 120.570 -0.207 0.000 2.493 12 I HA -0.581 2.988 4.170 -1.002 0.000 0.254 12 I C 1.527 177.215 176.117 -0.716 0.000 1.160 12 I CA 3.325 64.284 61.300 -0.568 0.000 1.445 12 I CB 0.028 37.916 38.000 -0.187 0.000 1.086 12 I HN -0.583 7.726 8.210 0.166 0.000 0.433 13 C N 0.030 118.814 119.300 -0.859 0.000 2.446 13 C HA -0.511 3.420 4.460 -0.881 0.000 0.277 13 C C 1.594 176.273 174.990 -0.519 0.000 1.275 13 C CA 4.447 62.926 59.018 -0.898 0.000 1.727 13 C CB -0.141 26.811 27.740 -1.314 0.000 2.010 13 C HN 0.522 8.041 8.230 -0.826 0.216 0.486 14 E N -0.007 119.920 120.200 -0.456 0.000 2.072 14 E HA -0.359 3.854 4.350 -0.228 0.000 0.191 14 E C 2.333 178.732 176.600 -0.335 0.000 0.985 14 E CA 3.192 59.399 56.400 -0.321 0.000 0.801 14 E CB -0.033 29.494 29.700 -0.289 0.000 0.750 14 E HN -0.739 7.331 8.360 -0.484 0.000 0.452 15 V N -0.352 119.251 119.914 -0.518 0.000 2.490 15 V HA -0.412 3.533 4.120 -0.292 0.000 0.250 15 V C 1.876 177.817 176.094 -0.255 0.000 1.061 15 V CA 3.864 65.904 62.300 -0.433 0.000 1.064 15 V CB -0.013 31.352 31.823 -0.764 0.000 0.670 15 V HN -0.606 7.158 8.190 -0.711 0.000 0.461 16 L N -1.529 119.492 121.223 -0.336 0.000 2.217 16 L HA -0.271 3.896 4.340 -0.289 0.000 0.211 16 L C 1.352 178.204 176.870 -0.029 0.000 1.107 16 L CA 2.469 57.176 54.840 -0.220 0.000 0.783 16 L CB -0.301 41.590 42.059 -0.279 0.000 0.919 16 L HN -0.450 7.409 8.230 -0.437 0.108 0.442 17 S N 0.380 116.038 115.700 -0.070 0.000 2.353 17 S HA -0.447 4.020 4.470 -0.005 0.000 0.222 17 S C 1.759 176.391 174.600 0.053 0.000 1.035 17 S CA 4.281 62.473 58.200 -0.014 0.000 1.025 17 S CB -0.564 62.602 63.200 -0.056 0.000 0.902 17 S HN -0.506 7.573 8.310 -0.156 0.137 0.440 18 D N 0.858 121.295 120.400 0.062 0.000 2.149 18 D HA -0.253 4.409 4.640 0.036 0.000 0.198 18 D C 2.462 178.823 176.300 0.102 0.000 0.990 18 D CA 3.831 57.869 54.000 0.062 0.000 0.839 18 D CB -0.200 40.616 40.800 0.027 0.000 0.948 18 D HN -0.783 7.605 8.370 0.029 0.000 0.460 19 F N -0.955 118.980 119.950 -0.025 0.000 2.126 19 F HA -0.381 4.150 4.527 0.007 0.000 0.299 19 F C 1.793 177.677 175.800 0.139 0.000 1.096 19 F CA 3.605 61.618 58.000 0.021 0.000 1.255 19 F CB -0.066 38.902 39.000 -0.053 0.000 0.997 19 F HN -0.850 7.727 8.300 0.476 0.008 0.479 20 K N -1.075 119.480 120.400 0.259 0.000 2.097 20 K HA -0.294 4.146 4.320 0.200 0.000 0.205 20 K C 2.301 178.983 176.600 0.136 0.000 1.050 20 K CA 3.203 59.596 56.287 0.177 0.000 0.938 20 K CB -0.362 32.201 32.500 0.106 0.000 0.718 20 K HN -0.189 8.118 8.250 0.231 0.082 0.442 21 T N 2.313 116.937 114.554 0.115 0.000 2.833 21 T HA -0.348 4.025 4.350 0.039 0.000 0.269 21 T C 1.903 176.655 174.700 0.086 0.000 1.054 21 T CA 4.724 66.867 62.100 0.071 0.000 1.135 21 T CB -0.523 68.378 68.868 0.055 0.000 0.869 21 T HN -0.272 7.955 8.240 0.116 0.083 0.466 22 W N 2.491 123.751 121.300 -0.067 0.000 2.388 22 W HA -0.251 4.359 4.660 -0.084 0.000 0.294 22 W C 1.156 177.643 176.519 -0.053 0.000 1.212 22 W CA 4.132 61.424 57.345 -0.088 0.000 1.271 22 W CB -0.133 29.226 29.460 -0.169 0.000 1.126 22 W HN -0.430 7.813 8.180 0.282 0.106 0.535 23 L N -2.127 119.129 121.223 0.055 0.000 2.131 23 L HA -0.314 3.653 4.340 -0.622 0.000 0.206 23 L C 1.800 178.567 176.870 -0.171 0.000 1.087 23 L CA 2.431 57.163 54.840 -0.180 0.000 0.767 23 L CB 0.194 42.348 42.059 0.158 0.000 0.917 23 L HN -0.679 7.668 8.230 0.330 0.081 0.441 24 K N -1.216 119.144 120.400 -0.067 0.000 2.148 24 K HA -0.223 4.064 4.320 -0.056 0.000 0.204 24 K C 1.402 177.941 176.600 -0.103 0.000 1.050 24 K CA 2.090 58.340 56.287 -0.062 0.000 0.942 24 K CB 0.461 32.952 32.500 -0.016 0.000 0.724 24 K HN 0.351 8.486 8.250 0.001 0.116 0.446 25 A N -2.019 120.721 122.820 -0.134 0.000 1.933 25 A HA -0.201 4.062 4.320 -0.096 0.000 0.218 25 A C 0.846 178.320 177.584 -0.183 0.000 1.175 25 A CA 2.042 53.994 52.037 -0.142 0.000 0.628 25 A CB 0.104 19.013 19.000 -0.152 0.000 0.814 25 A HN -0.265 7.794 8.150 -0.128 0.014 0.444 26 K N -1.473 118.760 120.400 -0.279 0.000 3.383 26 K HA -0.122 4.073 4.320 -0.209 0.000 0.164 26 K C 0.548 177.035 176.600 -0.188 0.000 1.145 26 K CA 0.074 56.202 56.287 -0.265 0.000 1.507 26 K CB 0.580 32.823 32.500 -0.428 0.000 2.086 26 K HN -0.729 7.294 8.250 -0.365 0.008 0.502 27 L N -3.452 117.657 121.223 -0.190 0.000 5.766 27 L HA -0.302 3.974 4.340 -0.107 0.000 0.272 27 L C -0.804 176.015 176.870 -0.085 0.000 1.146 27 L CA 0.708 55.478 54.840 -0.117 0.000 1.320 27 L CB 0.210 42.211 42.059 -0.096 0.000 2.115 27 L HN -0.039 8.043 8.230 -0.246 0.000 0.874 28 M N -3.201 116.364 119.600 -0.059 0.000 3.299 28 M HA -0.180 4.279 4.480 -0.036 0.000 0.169 28 M C -1.647 174.626 176.300 -0.045 0.000 1.347 28 M CA 0.092 55.365 55.300 -0.046 0.000 0.856 28 M CB -1.717 30.855 32.600 -0.047 0.000 1.266 28 M HN 0.072 8.331 8.290 -0.052 0.000 0.639 29 P HA -0.072 4.324 4.420 -0.040 0.000 0.220 29 P C -0.251 177.033 177.300 -0.026 0.000 1.152 29 P CA 1.572 64.652 63.100 -0.033 0.000 0.812 29 P CB 0.521 32.205 31.700 -0.026 0.000 0.792 30 Q N -2.685 117.102 119.800 -0.022 0.000 2.170 30 Q HA 0.022 4.351 4.340 -0.019 0.000 0.165 30 Q C -0.448 175.542 176.000 -0.018 0.000 0.599 30 Q CA -0.227 55.565 55.803 -0.018 0.000 0.844 30 Q CB 0.672 29.402 28.738 -0.014 0.000 1.139 30 Q HN -0.157 8.099 8.270 -0.022 0.000 0.388 31 L N 0.000 121.214 121.223 -0.016 0.000 2.949 31 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 31 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 31 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 31 L HN 0.000 8.221 8.230 -0.015 0.000 0.502