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 2p58_1_B DATA FIRST_RESID 50 DATA SEQUENCE LLADLQHSIN KWSVIYNINS TIVRSXKDLX QGILQKFP 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.808 176.870 -0.103 0.000 1.165 50 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 50 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 51 L N 1.563 122.723 121.223 -0.104 0.000 2.514 51 L HA -0.002 4.337 4.340 -0.001 0.000 0.280 51 L C 1.610 178.370 176.870 -0.184 0.000 1.223 51 L CA 0.616 55.385 54.840 -0.118 0.000 0.864 51 L CB 0.897 42.897 42.059 -0.098 0.000 1.118 51 L HN 0.969 nan 8.230 nan 0.000 0.494 52 A N 2.500 125.184 122.820 -0.227 0.000 1.917 52 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 52 A C 1.762 178.902 177.584 -0.740 0.000 1.182 52 A CA 1.911 53.696 52.037 -0.421 0.000 0.633 52 A CB -0.414 18.381 19.000 -0.342 0.000 0.819 52 A HN 0.914 nan 8.150 nan 0.000 0.448 53 D N -0.761 119.364 120.400 -0.458 0.000 2.218 53 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 53 D C 1.751 177.947 176.300 -0.174 0.000 0.976 53 D CA 1.260 55.084 54.000 -0.294 0.000 0.853 53 D CB -0.046 40.700 40.800 -0.090 0.000 0.939 53 D HN 0.397 nan 8.370 nan 0.000 0.481 54 L N 1.057 122.177 121.223 -0.172 0.000 2.131 54 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 54 L C 2.221 178.985 176.870 -0.178 0.000 1.087 54 L CA 1.555 56.324 54.840 -0.118 0.000 0.767 54 L CB -0.614 41.390 42.059 -0.092 0.000 0.917 54 L HN -0.198 nan 8.230 nan 0.000 0.441 55 Q N -0.766 118.902 119.800 -0.219 0.000 2.124 55 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 55 Q C 2.105 178.032 176.000 -0.122 0.000 0.977 55 Q CA 1.987 57.667 55.803 -0.205 0.000 0.850 55 Q CB -0.348 28.286 28.738 -0.173 0.000 0.901 55 Q HN 0.721 nan 8.270 nan 0.000 0.429 56 H N -1.424 117.568 119.070 -0.130 0.000 2.387 56 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 56 H C 2.076 177.323 175.328 -0.135 0.000 1.090 56 H CA 0.951 56.934 56.048 -0.109 0.000 1.332 56 H CB 0.117 29.839 29.762 -0.067 0.000 1.386 56 H HN 0.259 nan 8.280 nan 0.000 0.516 57 S N 0.298 115.983 115.700 -0.025 0.000 2.368 57 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 57 S C 2.139 176.516 174.600 -0.371 0.000 1.029 57 S CA 0.715 58.871 58.200 -0.072 0.000 0.988 57 S CB -0.184 63.025 63.200 0.015 0.000 0.838 57 S HN 0.274 nan 8.310 nan 0.000 0.462 58 I N 2.110 122.275 120.570 -0.673 0.000 2.286 58 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 58 I C 1.713 177.414 176.117 -0.692 0.000 1.115 58 I CA 0.942 61.420 61.300 -1.370 0.000 1.392 58 I CB -0.435 36.917 38.000 -1.081 0.000 1.065 58 I HN 0.277 nan 8.210 nan 0.000 0.418 59 N N 0.745 119.251 118.700 -0.324 0.000 2.573 59 N HA -0.106 4.633 4.740 -0.001 0.000 0.187 59 N C 1.386 176.858 175.510 -0.063 0.000 1.107 59 N CA 0.845 53.811 53.050 -0.140 0.000 0.918 59 N CB -0.020 38.425 38.487 -0.071 0.000 0.966 59 N HN 0.307 nan 8.380 nan 0.000 0.448 60 K N -1.085 119.281 120.400 -0.057 0.000 2.353 60 K HA 0.088 4.408 4.320 -0.001 0.000 0.195 60 K C 1.280 177.994 176.600 0.190 0.000 1.031 60 K CA -0.196 56.118 56.287 0.045 0.000 1.079 60 K CB 0.020 32.543 32.500 0.038 0.000 0.857 60 K HN 0.148 nan 8.250 nan 0.000 0.535 61 W N 1.967 123.315 121.300 0.080 0.000 2.321 61 W HA -0.132 4.528 4.660 0.001 0.000 0.306 61 W C 2.438 179.049 176.519 0.153 0.000 1.217 61 W CA 0.952 58.404 57.345 0.178 0.000 1.257 61 W CB -1.295 28.288 29.460 0.206 0.000 1.145 61 W HN 0.067 nan 8.180 nan 0.000 0.509 62 S N 0.388 116.280 115.700 0.320 0.000 2.359 62 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 62 S C 1.943 176.625 174.600 0.137 0.000 1.039 62 S CA 2.798 61.118 58.200 0.200 0.000 1.042 62 S CB -0.713 62.563 63.200 0.127 0.000 0.915 62 S HN 0.069 nan 8.310 nan 0.000 0.439 63 V N -0.392 119.577 119.914 0.091 0.000 2.591 63 V HA 0.111 4.231 4.120 -0.001 0.000 0.249 63 V C 2.151 178.240 176.094 -0.008 0.000 1.053 63 V CA 1.368 63.691 62.300 0.038 0.000 1.068 63 V CB -0.893 30.940 31.823 0.018 0.000 0.689 63 V HN 0.528 nan 8.190 nan 0.000 0.462 64 I N -0.664 119.877 120.570 -0.048 0.000 2.226 64 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 64 I C 2.162 178.042 176.117 -0.395 0.000 1.100 64 I CA 2.118 63.257 61.300 -0.268 0.000 1.374 64 I CB -0.169 37.562 38.000 -0.449 0.000 1.057 64 I HN 0.310 nan 8.210 nan 0.000 0.413 65 Y N -0.793 119.534 120.300 0.046 0.000 2.481 65 Y HA 0.206 4.755 4.550 -0.001 0.000 0.247 65 Y C 0.616 176.523 175.900 0.012 0.000 1.151 65 Y CA -0.468 57.635 58.100 0.005 0.000 1.238 65 Y CB 0.130 38.566 38.460 -0.040 0.000 1.179 65 Y HN 0.148 nan 8.280 nan 0.000 0.524 66 N N 1.845 120.622 118.700 0.128 0.000 2.708 66 N HA -0.200 4.540 4.740 -0.001 0.000 0.255 66 N C -1.081 174.488 175.510 0.099 0.000 1.046 66 N CA 0.788 53.892 53.050 0.090 0.000 0.715 66 N CB -1.384 37.139 38.487 0.060 0.000 0.895 66 N HN 0.604 nan 8.380 nan 0.000 0.545 67 I N -2.331 118.313 120.570 0.122 0.000 2.689 67 I HA 0.564 4.733 4.170 -0.001 0.000 0.299 67 I C 0.440 176.615 176.117 0.097 0.000 1.059 67 I CA -1.359 60.001 61.300 0.100 0.000 1.055 67 I CB 1.813 39.876 38.000 0.105 0.000 1.243 67 I HN 0.225 nan 8.210 nan 0.000 0.425 68 N N 2.076 120.820 118.700 0.072 0.000 2.347 68 N HA 0.118 4.858 4.740 -0.001 0.000 0.253 68 N C 0.977 176.533 175.510 0.077 0.000 1.274 68 N CA 0.003 53.093 53.050 0.065 0.000 0.941 68 N CB 0.653 39.167 38.487 0.045 0.000 1.200 68 N HN 0.781 nan 8.380 nan 0.000 0.514 69 S N -1.501 114.237 115.700 0.064 0.000 2.419 69 S HA -0.196 4.273 4.470 -0.001 0.000 0.235 69 S C 1.461 176.100 174.600 0.064 0.000 1.019 69 S CA 1.403 59.642 58.200 0.065 0.000 0.982 69 S CB -1.218 62.008 63.200 0.044 0.000 0.789 69 S HN 0.675 nan 8.310 nan 0.000 0.490 70 T N 2.713 117.298 114.554 0.052 0.000 2.777 70 T HA 0.140 4.489 4.350 -0.001 0.000 0.266 70 T C 1.729 176.462 174.700 0.056 0.000 1.040 70 T CA 1.425 63.553 62.100 0.045 0.000 1.141 70 T CB -0.434 68.453 68.868 0.033 0.000 0.868 70 T HN 0.406 nan 8.240 nan 0.000 0.444 71 I N 0.809 121.415 120.570 0.060 0.000 2.179 71 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 71 I C 2.493 178.675 176.117 0.108 0.000 1.088 71 I CA 0.954 62.289 61.300 0.059 0.000 1.357 71 I CB -0.488 37.539 38.000 0.046 0.000 1.051 71 I HN 0.081 nan 8.210 nan 0.000 0.409 72 V N 1.008 121.021 119.914 0.165 0.000 2.287 72 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 72 V C 2.651 178.886 176.094 0.236 0.000 1.053 72 V CA 2.203 64.680 62.300 0.296 0.000 1.027 72 V CB -0.848 31.141 31.823 0.277 0.000 0.646 72 V HN 0.447 nan 8.190 nan 0.000 0.447 73 R N 0.961 121.539 120.500 0.130 0.000 2.081 73 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 73 R C 1.671 178.025 176.300 0.090 0.000 1.131 73 R CA 1.347 57.499 56.100 0.087 0.000 0.960 73 R CB -0.235 30.096 30.300 0.052 0.000 0.856 73 R HN 0.696 nan 8.270 nan 0.000 0.436 77 D N 1.882 122.332 120.400 0.083 0.000 2.144 77 D HA -0.030 4.609 4.640 -0.001 0.000 0.199 77 D C 1.121 177.449 176.300 0.047 0.000 0.984 77 D CA 0.883 54.912 54.000 0.049 0.000 0.834 77 D CB 0.024 40.846 40.800 0.037 0.000 0.955 77 D HN 0.240 nan 8.370 nan 0.000 0.465 81 G N 1.455 110.262 108.800 0.011 0.000 2.422 81 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 81 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 81 G C 1.273 176.192 174.900 0.032 0.000 1.146 81 G CA 0.950 46.061 45.100 0.019 0.000 0.769 81 G HN 0.204 nan 8.290 nan 0.000 0.547 82 I N 0.242 120.835 120.570 0.038 0.000 2.252 82 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 82 I C 2.606 178.768 176.117 0.075 0.000 1.102 82 I CA 0.639 61.986 61.300 0.078 0.000 1.385 82 I CB -0.103 37.947 38.000 0.082 0.000 1.064 82 I HN 0.125 nan 8.210 nan 0.000 0.414 83 L N -0.198 120.977 121.223 -0.079 0.000 2.141 83 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 83 L C 2.385 179.125 176.870 -0.215 0.000 1.094 83 L CA 1.143 55.769 54.840 -0.358 0.000 0.763 83 L CB -0.516 41.342 42.059 -0.334 0.000 0.908 83 L HN 0.290 nan 8.230 nan 0.000 0.437 84 Q N 0.051 119.817 119.800 -0.055 0.000 2.436 84 Q HA -0.149 4.191 4.340 -0.001 0.000 0.209 84 Q C 1.733 177.782 176.000 0.081 0.000 0.965 84 Q CA 0.836 56.639 55.803 0.001 0.000 0.910 84 Q CB 0.102 28.842 28.738 0.003 0.000 0.980 84 Q HN 0.472 nan 8.270 nan 0.000 0.491 85 K N -0.344 120.147 120.400 0.153 0.000 2.418 85 K HA 0.021 4.341 4.320 -0.001 0.000 0.195 85 K C -0.211 176.552 176.600 0.272 0.000 1.035 85 K CA -0.074 56.321 56.287 0.181 0.000 1.003 85 K CB 0.262 32.857 32.500 0.159 0.000 0.793 85 K HN -0.015 nan 8.250 nan 0.000 0.494 86 F N 3.066 123.019 119.950 0.005 0.000 2.529 86 F HA 0.061 4.587 4.527 -0.002 0.000 0.365 86 F C -0.871 174.931 175.800 0.003 0.000 1.102 86 F CA -2.880 55.122 58.000 0.004 0.000 1.271 86 F CB -0.409 38.594 39.000 0.005 0.000 1.120 86 F HN 0.066 nan 8.300 nan 0.000 0.579 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.145 63.100 0.075 0.000 0.000 87 P CB 0.000 31.712 31.700 0.020 0.000 0.000