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 2knn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPcGXScVW IPcISSAIGc ScKSKVcYRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.016 3.960 0.093 0.000 0.244 1 G C 0.000 174.985 174.900 0.141 0.000 0.946 1 G CA 0.000 45.183 45.100 0.138 0.000 0.502 2 I N 0.792 121.394 120.570 0.054 0.000 2.619 2 I HA 0.379 4.497 4.170 -0.088 0.000 0.292 2 I C -2.387 173.437 176.117 -0.488 0.000 1.100 2 I CA -3.422 57.801 61.300 -0.129 0.000 1.043 2 I CB 3.755 41.702 38.000 -0.087 0.000 1.239 2 I HN 0.211 8.275 8.210 0.057 0.181 0.420 3 P HA 0.000 3.300 4.420 -2.057 -0.114 0.266 3 P C -0.886 176.133 177.300 -0.467 0.000 1.195 3 P CA 0.179 62.554 63.100 -1.209 0.000 0.768 3 P CB 0.170 31.369 31.700 -0.835 0.000 0.838 4 c N 2.249 120.668 118.600 -0.302 0.000 2.522 4 c HA -0.007 4.488 4.570 -0.125 0.000 0.280 4 c C 0.970 175.003 174.090 -0.094 0.000 1.303 4 c CA 0.829 57.078 56.329 -0.133 0.000 1.709 4 c CB 0.235 42.711 42.510 -0.055 0.000 2.071 4 c HN 0.493 8.432 8.230 -0.311 0.104 0.492 8 c N -0.333 118.327 118.600 0.100 0.000 2.887 8 c HA 0.567 5.407 4.570 0.106 -0.206 0.240 8 c C 1.227 175.380 174.090 0.105 0.000 1.872 8 c CA -1.235 55.152 56.329 0.097 0.000 1.626 8 c CB -0.726 41.828 42.510 0.073 0.000 3.115 8 c HN 0.494 8.713 8.230 0.098 0.071 0.488 9 V N 3.115 123.123 119.914 0.156 0.000 2.358 9 V HA -0.290 3.869 4.120 0.064 0.000 0.246 9 V C 1.143 177.307 176.094 0.116 0.000 1.047 9 V CA 3.647 66.042 62.300 0.158 0.000 1.035 9 V CB 0.009 32.006 31.823 0.289 0.000 0.658 9 V HN -0.117 8.115 8.190 0.172 0.062 0.452 10 W N -2.307 118.999 121.300 0.009 0.000 3.227 10 W HA 0.035 4.698 4.660 0.006 0.000 0.246 10 W C -0.216 176.307 176.519 0.007 0.000 1.007 10 W CA 1.382 58.731 57.345 0.007 0.000 1.925 10 W CB 0.229 29.692 29.460 0.006 0.000 1.062 10 W HN -0.207 8.250 8.180 0.461 0.000 0.649 11 I N 0.105 120.833 120.570 0.263 0.000 2.321 11 I HA 0.422 4.670 4.170 0.131 0.000 0.291 11 I C -2.031 174.146 176.117 0.101 0.000 0.998 11 I CA -3.605 57.782 61.300 0.146 0.000 1.227 11 I CB 0.682 38.750 38.000 0.113 0.000 1.368 11 I HN -0.599 7.788 8.210 0.294 0.000 0.466 12 P HA 0.188 4.642 4.420 0.058 0.000 0.275 12 P C 0.221 177.550 177.300 0.048 0.000 1.228 12 P CA -0.803 62.329 63.100 0.054 0.000 0.786 12 P CB 0.539 32.263 31.700 0.039 0.000 0.927 13 c N 2.533 121.161 118.600 0.046 0.000 2.882 13 c HA 0.280 4.871 4.570 0.037 0.000 0.492 13 c C -0.271 173.839 174.090 0.032 0.000 1.279 13 c CA -1.331 55.021 56.329 0.039 0.000 1.551 13 c CB -2.810 39.725 42.510 0.041 0.000 2.037 13 c HN 0.475 8.735 8.230 0.050 0.000 0.625 14 I N 1.681 122.268 120.570 0.029 0.000 3.136 14 I HA 0.202 4.386 4.170 0.023 0.000 0.262 14 I C 1.317 177.447 176.117 0.020 0.000 1.132 14 I CA -0.081 61.233 61.300 0.023 0.000 1.450 14 I CB 0.738 38.751 38.000 0.022 0.000 1.315 14 I HN -0.391 7.741 8.210 0.032 0.097 0.460 15 S N 1.056 116.769 115.700 0.021 0.000 2.881 15 S HA -0.029 4.450 4.470 0.016 0.000 0.228 15 S C -0.066 174.544 174.600 0.017 0.000 0.965 15 S CA 2.198 60.409 58.200 0.018 0.000 0.998 15 S CB -0.406 62.806 63.200 0.020 0.000 0.795 15 S HN 0.140 8.464 8.310 0.025 0.000 0.518 16 S N -1.466 114.244 115.700 0.017 0.000 2.604 16 S HA 0.078 4.556 4.470 0.012 0.000 0.235 16 S C -0.489 174.118 174.600 0.012 0.000 1.043 16 S CA -0.493 57.715 58.200 0.014 0.000 0.997 16 S CB 0.468 63.678 63.200 0.016 0.000 0.956 16 S HN -0.646 7.517 8.310 0.018 0.159 0.535 17 A N 1.724 124.552 122.820 0.013 0.000 2.822 17 A HA -0.283 4.044 4.320 0.012 0.000 0.287 17 A C -0.499 177.091 177.584 0.010 0.000 1.479 17 A CA 1.270 53.314 52.037 0.011 0.000 0.779 17 A CB -2.237 16.768 19.000 0.009 0.000 1.022 17 A HN -0.145 7.904 8.150 0.015 0.110 0.532 18 I N -1.184 119.393 120.570 0.012 0.000 2.584 18 I HA -0.165 4.009 4.170 0.007 0.000 0.255 18 I C 1.890 178.013 176.117 0.011 0.000 1.145 18 I CA 0.531 61.837 61.300 0.010 0.000 1.462 18 I CB 0.728 38.735 38.000 0.011 0.000 1.102 18 I HN -0.182 8.023 8.210 0.015 0.014 0.433 19 G N -0.616 108.193 108.800 0.015 0.000 2.203 19 G HA2 -0.400 3.571 3.960 0.018 0.000 0.231 19 G HA3 -0.400 3.568 3.960 0.014 0.000 0.231 19 G C -1.060 173.854 174.900 0.023 0.000 1.058 19 G CA -0.024 45.086 45.100 0.017 0.000 0.781 19 G HN -0.074 8.226 8.290 0.017 0.000 0.496 20 c N -1.017 117.601 118.600 0.030 0.000 2.529 20 c HA 0.652 5.341 4.570 0.048 -0.091 0.329 20 c C -0.622 173.501 174.090 0.055 0.000 1.194 20 c CA -1.437 54.919 56.329 0.045 0.000 1.779 20 c CB 2.833 45.371 42.510 0.046 0.000 2.322 20 c HN -0.190 8.056 8.230 0.028 0.000 0.500 21 S N 2.041 117.786 115.700 0.075 0.000 2.489 21 S HA 0.249 4.746 4.470 0.046 0.000 0.291 21 S C -1.224 173.421 174.600 0.075 0.000 1.151 21 S CA -1.266 56.973 58.200 0.064 0.000 1.082 21 S CB 1.477 64.711 63.200 0.056 0.000 1.019 21 S HN 0.952 9.215 8.310 0.098 0.106 0.492 22 c N 6.591 125.220 118.600 0.048 0.000 2.464 22 c HA 0.063 4.809 4.570 0.067 -0.136 0.370 22 c C -0.329 173.767 174.090 0.010 0.000 1.267 22 c CA -0.377 55.977 56.329 0.042 0.000 1.781 22 c CB -1.224 41.304 42.510 0.031 0.000 2.431 22 c HN 0.742 8.994 8.230 0.036 0.000 0.556 23 K N 8.857 129.252 120.400 -0.008 0.000 2.553 23 K HA 0.246 4.530 4.320 -0.060 0.000 0.250 23 K C -0.389 176.154 176.600 -0.094 0.000 0.953 23 K CA -0.243 55.997 56.287 -0.078 0.000 0.800 23 K CB 2.807 35.211 32.500 -0.161 0.000 1.243 23 K HN 0.893 9.053 8.250 0.029 0.107 0.435 24 S N 6.009 121.663 115.700 -0.076 0.000 3.641 24 S HA -0.280 4.162 4.470 -0.047 0.000 0.346 24 S C -0.536 174.056 174.600 -0.014 0.000 1.074 24 S CA 1.235 59.401 58.200 -0.057 0.000 1.026 24 S CB -1.155 61.990 63.200 -0.091 0.000 0.908 24 S HN 0.955 9.224 8.310 -0.068 0.000 0.479 25 K N -8.298 112.101 120.400 -0.002 0.000 3.088 25 K HA -0.365 3.970 4.320 0.024 0.000 0.273 25 K C -1.032 175.606 176.600 0.063 0.000 1.111 25 K CA 1.104 57.408 56.287 0.027 0.000 0.803 25 K CB -2.406 30.110 32.500 0.025 0.000 1.226 25 K HN 0.286 8.506 8.250 -0.015 0.022 0.485 26 V N -8.650 111.309 119.914 0.075 0.000 3.007 26 V HA 0.501 4.766 4.120 0.121 -0.072 0.311 26 V C -2.200 174.012 176.094 0.196 0.000 1.120 26 V CA -2.331 60.053 62.300 0.140 0.000 0.980 26 V CB 3.044 34.984 31.823 0.195 0.000 1.033 26 V HN -0.186 7.861 8.190 0.043 0.170 0.429 27 c N 2.375 121.093 118.600 0.197 0.000 2.452 27 c HA 0.562 5.436 4.570 0.178 -0.197 0.379 27 c C -0.025 174.240 174.090 0.291 0.000 1.275 27 c CA -0.629 55.816 56.329 0.193 0.000 2.056 27 c CB -1.267 41.301 42.510 0.096 0.000 2.506 27 c HN 0.346 8.666 8.230 0.150 0.000 0.560 28 Y N 2.698 123.005 120.300 0.010 0.000 2.576 28 Y HA 0.326 4.971 4.550 0.008 -0.090 0.346 28 Y C -2.075 173.829 175.900 0.007 0.000 1.018 28 Y CA -1.103 57.002 58.100 0.008 0.000 1.050 28 Y CB 4.993 43.458 38.460 0.007 0.000 1.280 28 Y HN 0.947 9.392 8.280 0.276 0.000 0.474 29 R N -0.241 120.306 120.500 0.078 0.000 2.566 29 R HA 0.311 4.696 4.340 0.074 0.000 0.271 29 R C -1.431 174.892 176.300 0.038 0.000 1.071 29 R CA -0.615 55.515 56.100 0.050 0.000 0.915 29 R CB 3.765 34.070 30.300 0.009 0.000 1.228 29 R HN 0.903 9.038 8.270 -0.024 0.121 0.449 30 N N 0.000 118.728 118.700 0.047 0.000 1.763 30 N HA 0.000 4.716 4.740 0.039 0.048 0.220 30 N CA 0.000 53.073 53.050 0.038 0.000 0.885 30 N CB 0.000 38.497 38.487 0.017 0.000 1.341 30 N HN 0.000 8.410 8.380 0.049 0.000 0.667