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 1p8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScNGVcSPF EMPPcGTSAc RcIPVGLVIG YcRNPSG 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 A HA 0.000 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 S N 1.570 117.277 115.700 0.011 0.000 2.533 2 S HA 0.027 4.506 4.470 0.015 0.000 0.282 2 S C -0.212 174.400 174.600 0.020 0.000 1.304 2 S CA -0.302 57.907 58.200 0.015 0.000 1.063 2 S CB 0.665 63.872 63.200 0.013 0.000 0.881 2 S HN -0.098 8.218 8.310 0.009 0.000 0.493 3 c N 4.393 123.008 118.600 0.025 0.000 2.648 3 c HA -0.029 4.559 4.570 0.030 0.000 0.419 3 c C -0.773 173.345 174.090 0.046 0.000 1.352 3 c CA 0.874 57.223 56.329 0.034 0.000 1.816 3 c CB -0.047 42.484 42.510 0.035 0.000 2.598 3 c HN 0.308 8.552 8.230 0.024 0.000 0.598 4 N N 4.243 122.973 118.700 0.049 0.000 2.827 4 N HA 0.503 5.585 4.740 0.094 -0.285 0.248 4 N C -1.228 174.316 175.510 0.056 0.000 1.074 4 N CA 0.333 53.418 53.050 0.059 0.000 1.042 4 N CB 2.089 40.593 38.487 0.028 0.000 1.684 4 N HN -0.084 8.322 8.380 0.042 0.000 0.542 5 G N 2.167 111.016 108.800 0.081 0.000 2.398 5 G HA2 -0.067 3.920 3.960 0.046 0.000 0.251 5 G HA3 -0.067 3.927 3.960 0.058 0.000 0.251 5 G C -2.741 172.227 174.900 0.114 0.000 1.277 5 G CA 0.536 45.678 45.100 0.070 0.000 0.927 5 G HN -0.219 8.144 8.290 0.122 0.000 0.477 6 V N 1.192 121.160 119.914 0.090 0.000 2.680 6 V HA 0.451 4.792 4.120 0.153 -0.129 0.309 6 V C -0.965 175.174 176.094 0.075 0.000 1.052 6 V CA -1.326 61.035 62.300 0.102 0.000 0.908 6 V CB 3.254 35.124 31.823 0.078 0.000 1.001 6 V HN -0.037 8.192 8.190 0.065 0.000 0.431 7 c N 2.664 121.307 118.600 0.071 0.000 3.170 7 c HA 0.588 5.270 4.570 0.051 -0.081 0.319 7 c C -1.873 172.253 174.090 0.061 0.000 1.260 7 c CA -2.536 53.825 56.329 0.054 0.000 1.374 7 c CB 3.188 45.721 42.510 0.039 0.000 1.739 7 c HN 0.081 8.238 8.230 0.083 0.123 0.479 8 S N 0.899 116.646 115.700 0.078 0.000 2.523 8 S HA 0.464 5.016 4.470 0.137 0.000 0.275 8 S C -0.221 174.478 174.600 0.165 0.000 1.281 8 S CA -3.105 55.178 58.200 0.138 0.000 1.050 8 S CB 0.939 64.217 63.200 0.130 0.000 0.937 8 S HN 0.612 9.449 8.310 0.068 -0.486 0.492 9 P HA -0.025 4.375 4.420 -0.033 0.000 0.228 9 P C -0.954 176.310 177.300 -0.061 0.000 1.151 9 P CA 1.295 64.398 63.100 0.006 0.000 0.770 9 P CB -0.045 31.597 31.700 -0.097 0.000 0.786 10 F N -4.253 115.687 119.950 -0.018 0.000 2.569 10 F HA 0.027 4.545 4.527 -0.014 0.000 0.295 10 F C 0.180 175.973 175.800 -0.011 0.000 1.115 10 F CA 0.502 58.494 58.000 -0.013 0.000 1.450 10 F CB 0.227 39.221 39.000 -0.010 0.000 1.107 10 F HN -0.882 7.717 8.300 0.632 0.080 0.563 11 E N -0.130 120.174 120.200 0.174 0.000 2.344 11 E HA -0.105 4.301 4.350 0.092 0.000 0.270 11 E C -1.204 175.425 176.600 0.049 0.000 1.021 11 E CA 0.333 56.788 56.400 0.092 0.000 0.887 11 E CB 0.513 30.255 29.700 0.071 0.000 0.997 11 E HN -0.447 7.867 8.360 0.197 0.165 0.429 12 M N 3.304 122.927 119.600 0.037 0.000 2.183 12 M HA 0.357 4.910 4.480 0.012 -0.066 0.277 12 M C -2.353 173.957 176.300 0.017 0.000 0.995 12 M CA -3.412 51.899 55.300 0.018 0.000 0.969 12 M CB 2.397 35.003 32.600 0.010 0.000 1.659 12 M HN -0.068 8.248 8.290 0.044 0.000 0.462 13 P HA 0.553 4.976 4.420 0.005 0.000 0.284 13 P C -2.815 174.494 177.300 0.014 0.000 1.253 13 P CA -1.701 61.404 63.100 0.009 0.000 0.800 13 P CB -0.239 31.465 31.700 0.007 0.000 0.961 14 P HA 0.053 4.488 4.420 0.025 0.000 0.271 14 P C -0.097 177.214 177.300 0.019 0.000 1.216 14 P CA -0.345 62.765 63.100 0.017 0.000 0.776 14 P CB 0.385 32.089 31.700 0.008 0.000 0.881 15 c N 0.869 119.484 118.600 0.025 0.000 4.356 15 c HA -0.288 4.298 4.570 0.027 0.000 0.296 15 c C 0.845 174.947 174.090 0.020 0.000 1.424 15 c CA 0.481 56.826 56.329 0.025 0.000 2.000 15 c CB -2.356 40.172 42.510 0.030 0.000 1.262 15 c HN 0.740 8.987 8.230 0.028 0.000 0.789 16 G N -2.052 106.759 108.800 0.017 0.000 2.323 16 G HA2 -0.404 3.565 3.960 0.014 0.000 0.292 16 G HA3 -0.404 3.565 3.960 0.014 0.000 0.292 16 G C -0.995 173.912 174.900 0.012 0.000 1.040 16 G CA 0.786 45.895 45.100 0.014 0.000 0.942 16 G HN 0.141 8.415 8.290 0.019 0.028 0.506 17 T N -2.323 112.238 114.554 0.011 0.000 3.393 17 T HA 0.041 4.396 4.350 0.008 0.000 0.359 17 T C -0.443 174.261 174.700 0.007 0.000 1.380 17 T CA -0.910 61.196 62.100 0.009 0.000 1.132 17 T CB 0.918 69.793 68.868 0.011 0.000 1.284 17 T HN -0.732 7.516 8.240 0.012 0.000 0.477 18 S N 7.413 123.116 115.700 0.005 0.000 2.558 18 S HA 0.090 4.560 4.470 0.000 0.000 0.217 18 S C 0.380 174.980 174.600 0.001 0.000 0.975 18 S CA 1.433 59.634 58.200 0.001 0.000 0.912 18 S CB 0.089 63.290 63.200 0.001 0.000 0.776 18 S HN 0.487 8.800 8.310 0.005 0.000 0.526 19 A N 1.516 124.338 122.820 0.003 0.000 2.067 19 A HA -0.019 4.302 4.320 0.002 0.000 0.217 19 A C -0.454 177.133 177.584 0.005 0.000 1.156 19 A CA 1.177 53.217 52.037 0.004 0.000 0.683 19 A CB 0.166 19.170 19.000 0.006 0.000 0.808 19 A HN -0.371 7.720 8.150 0.005 0.063 0.455 20 c N -1.765 116.839 118.600 0.006 0.000 2.352 20 c HA 0.053 4.629 4.570 0.011 0.000 0.387 20 c C -1.080 173.009 174.090 -0.002 0.000 1.294 20 c CA -1.381 54.952 56.329 0.008 0.000 2.137 20 c CB 1.672 44.191 42.510 0.016 0.000 2.146 20 c HN -0.631 7.568 8.230 0.006 0.035 0.559 21 R N -0.526 119.969 120.500 -0.007 0.000 2.651 21 R HA 0.316 4.639 4.340 -0.028 0.000 0.278 21 R C -2.353 173.916 176.300 -0.052 0.000 1.010 21 R CA -1.374 54.709 56.100 -0.030 0.000 0.896 21 R CB 2.783 33.062 30.300 -0.035 0.000 1.211 21 R HN -0.078 8.194 8.270 0.003 0.000 0.456 22 c N 3.590 122.147 118.600 -0.073 0.000 2.307 22 c HA 0.306 4.940 4.570 -0.108 -0.129 0.340 22 c C -0.331 173.643 174.090 -0.193 0.000 1.275 22 c CA -1.870 54.393 56.329 -0.110 0.000 1.811 22 c CB -0.270 42.202 42.510 -0.064 0.000 2.372 22 c HN 0.579 8.771 8.230 -0.062 0.000 0.531 23 I N 9.427 129.776 120.570 -0.368 0.000 2.301 23 I HA 0.271 4.258 4.170 -0.305 0.000 0.292 23 I C -1.509 174.402 176.117 -0.343 0.000 1.046 23 I CA -3.695 57.323 61.300 -0.471 0.000 1.282 23 I CB 0.764 38.169 38.000 -0.991 0.000 1.409 23 I HN 0.802 8.747 8.210 -0.443 0.000 0.484 24 P HA 0.099 4.475 4.420 -0.073 0.000 0.231 24 P C -0.805 176.458 177.300 -0.063 0.000 1.756 24 P CA -0.770 62.268 63.100 -0.103 0.000 0.990 24 P CB -2.156 29.487 31.700 -0.095 0.000 1.973 25 V N -1.000 118.880 119.914 -0.057 0.000 3.273 25 V HA 0.105 4.236 4.120 0.019 0.000 0.379 25 V C -0.799 175.326 176.094 0.051 0.000 1.256 25 V CA -1.509 60.807 62.300 0.026 0.000 1.455 25 V CB -2.051 29.847 31.823 0.125 0.000 1.247 25 V HN -0.004 8.057 8.190 -0.109 0.063 0.469 26 G N -0.803 108.020 108.800 0.039 0.000 2.387 26 G HA2 -0.006 3.984 3.960 0.049 0.000 0.294 26 G HA3 -0.006 4.091 3.960 0.061 -0.100 0.294 26 G C -1.481 173.461 174.900 0.070 0.000 1.509 26 G CA -0.126 45.007 45.100 0.054 0.000 0.806 26 G HN -0.669 7.509 8.290 0.022 0.125 0.546 27 L N -1.731 119.538 121.223 0.076 0.000 2.017 27 L HA -0.170 4.230 4.340 0.100 0.000 0.208 27 L C 0.987 177.981 176.870 0.206 0.000 1.073 27 L CA 2.090 56.994 54.840 0.108 0.000 0.745 27 L CB 0.239 42.344 42.059 0.076 0.000 0.894 27 L HN -0.065 8.201 8.230 0.060 0.000 0.432 28 V N -10.735 109.274 119.914 0.158 0.000 3.111 28 V HA 0.216 4.650 4.120 0.524 0.000 0.343 28 V C -1.821 174.354 176.094 0.134 0.000 1.417 28 V CA -0.069 62.344 62.300 0.189 0.000 1.142 28 V CB 1.042 32.820 31.823 -0.076 0.000 1.114 28 V HN -0.514 7.732 8.190 0.095 0.000 0.520 29 I N -0.682 119.960 120.570 0.119 0.000 2.841 29 I HA 0.251 4.476 4.170 0.092 0.000 0.298 29 I C -2.739 173.421 176.117 0.072 0.000 1.304 29 I CA -1.535 59.817 61.300 0.086 0.000 1.019 29 I CB 3.335 41.372 38.000 0.062 0.000 1.282 29 I HN -0.720 7.450 8.210 0.120 0.112 0.432 30 G N 3.956 112.792 108.800 0.060 0.000 2.871 30 G HA2 0.615 4.561 3.960 0.046 0.000 0.282 30 G HA3 0.615 4.740 3.960 -0.061 -0.201 0.282 30 G C -2.536 172.418 174.900 0.091 0.000 1.212 30 G CA -0.240 44.873 45.100 0.021 0.000 0.812 30 G HN 0.190 8.521 8.290 0.067 0.000 0.547 31 Y N -4.609 115.703 120.300 0.020 0.000 2.492 31 Y HA 0.625 5.264 4.550 0.017 -0.079 0.346 31 Y C -1.666 174.242 175.900 0.013 0.000 0.997 31 Y CA -3.127 54.982 58.100 0.016 0.000 1.025 31 Y CB 1.517 39.984 38.460 0.012 0.000 1.263 31 Y HN -0.083 7.968 8.280 -0.381 0.000 0.454 32 c N 4.361 123.087 118.600 0.210 0.000 2.576 32 c HA 0.145 4.864 4.570 0.045 -0.122 0.401 32 c C -0.565 173.655 174.090 0.216 0.000 1.314 32 c CA 0.329 56.735 56.329 0.128 0.000 1.855 32 c CB -1.820 40.743 42.510 0.089 0.000 2.537 32 c HN 0.601 8.815 8.230 0.215 0.145 0.578 33 R N 4.976 125.558 120.500 0.137 0.000 2.533 33 R HA 0.410 4.855 4.340 0.174 0.000 0.288 33 R C -2.012 174.333 176.300 0.076 0.000 1.039 33 R CA -1.047 55.151 56.100 0.164 0.000 0.909 33 R CB 4.624 35.089 30.300 0.274 0.000 1.195 33 R HN 0.588 8.889 8.270 0.051 0.000 0.438 34 N N 6.383 125.122 118.700 0.065 0.000 2.520 34 N HA 0.193 4.951 4.740 0.030 0.000 0.273 34 N C -0.775 174.755 175.510 0.033 0.000 1.155 34 N CA -1.728 51.344 53.050 0.038 0.000 0.967 34 N CB -0.466 38.040 38.487 0.031 0.000 1.092 34 N HN -0.038 8.386 8.380 0.074 0.000 0.457 35 P HA 0.145 4.575 4.420 0.017 0.000 0.258 35 P C -1.362 175.947 177.300 0.014 0.000 1.559 35 P CA 0.176 63.285 63.100 0.014 0.000 0.855 35 P CB -0.789 30.914 31.700 0.006 0.000 1.594 36 S N -1.909 113.802 115.700 0.017 0.000 2.901 36 S HA 0.198 4.675 4.470 0.012 0.000 0.248 36 S C -1.183 173.427 174.600 0.016 0.000 1.021 36 S CA 0.257 58.465 58.200 0.014 0.000 1.090 36 S CB 1.002 64.210 63.200 0.012 0.000 1.039 36 S HN -0.504 7.848 8.310 0.022 -0.029 0.514 37 G N 0.000 108.812 108.800 0.020 0.000 5.446 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 37 G CA 0.000 45.112 45.100 0.021 0.000 0.502 37 G HN 0.000 8.304 8.290 0.023 0.000 0.925