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 1tv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLLcYcRKGH cKRGERVRGT cGIRFLYccP RR 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 L N 3.673 124.878 121.223 -0.030 0.000 2.415 2 L HA 0.016 4.337 4.340 -0.032 0.000 0.269 2 L C -0.125 176.677 176.870 -0.113 0.000 1.244 2 L CA -0.195 54.616 54.840 -0.048 0.000 1.113 2 L CB -1.071 40.966 42.059 -0.036 0.000 1.352 2 L HN 0.014 8.229 8.230 -0.026 0.000 0.433 3 L N 3.250 124.401 121.223 -0.119 0.000 3.029 3 L HA 0.261 4.423 4.340 -0.296 0.000 0.231 3 L C -0.983 175.666 176.870 -0.368 0.000 1.327 3 L CA -1.045 53.669 54.840 -0.211 0.000 1.166 3 L CB -1.715 40.320 42.059 -0.041 0.000 1.532 3 L HN -0.169 7.992 8.230 -0.067 0.029 0.473 4 c N -0.899 117.427 118.600 -0.458 0.000 2.351 4 c HA 0.258 4.795 4.570 -0.269 -0.128 0.359 4 c C -0.432 173.131 174.090 -0.879 0.000 1.193 4 c CA -1.715 54.350 56.329 -0.440 0.000 2.270 4 c CB 0.821 43.278 42.510 -0.089 0.000 2.369 4 c HN -0.711 7.225 8.230 -0.362 0.077 0.553 5 Y N -0.744 119.330 120.300 -0.376 0.000 2.544 5 Y HA 0.193 4.554 4.550 -0.316 0.000 0.342 5 Y C -0.902 174.701 175.900 -0.495 0.000 1.062 5 Y CA -0.756 57.131 58.100 -0.355 0.000 1.023 5 Y CB 4.215 42.571 38.460 -0.174 0.000 1.308 5 Y HN 0.555 8.512 8.280 -0.358 0.109 0.457 6 c N 2.861 121.338 118.600 -0.205 0.000 2.499 6 c HA 0.454 5.013 4.570 -0.247 -0.138 0.386 6 c C 0.078 174.171 174.090 0.004 0.000 1.293 6 c CA -0.343 55.895 56.329 -0.152 0.000 1.884 6 c CB -0.978 41.472 42.510 -0.099 0.000 2.509 6 c HN 0.536 8.715 8.230 -0.085 0.000 0.566 7 R N 2.754 123.308 120.500 0.090 0.000 2.919 7 R HA 0.649 5.076 4.340 0.144 0.000 0.260 7 R C -2.114 174.376 176.300 0.318 0.000 1.067 7 R CA -2.774 53.426 56.100 0.167 0.000 1.003 7 R CB 3.484 33.861 30.300 0.128 0.000 1.192 7 R HN 0.173 8.497 8.270 0.090 0.000 0.488 8 K N 0.380 120.939 120.400 0.265 0.000 2.450 8 K HA 0.222 4.624 4.320 0.136 0.000 0.257 8 K C 0.664 177.250 176.600 -0.024 0.000 0.953 8 K CA -0.849 55.524 56.287 0.143 0.000 0.844 8 K CB 1.820 34.397 32.500 0.130 0.000 1.103 8 K HN 0.452 8.828 8.250 0.211 0.000 0.429 9 G N 9.580 118.316 108.800 -0.108 0.000 4.039 9 G HA2 -0.417 3.434 3.960 -0.182 0.000 0.220 9 G HA3 -0.417 3.332 3.960 -0.351 0.000 0.220 9 G C -0.900 173.953 174.900 -0.079 0.000 1.391 9 G CA 1.046 46.028 45.100 -0.197 0.000 0.920 9 G HN 0.297 8.520 8.290 -0.111 0.000 0.599 10 H N -2.527 116.551 119.070 0.013 0.000 2.960 10 H HA 0.307 4.879 4.556 0.027 0.000 0.323 10 H C -2.254 173.090 175.328 0.027 0.000 1.326 10 H CA -1.565 54.495 56.048 0.020 0.000 1.124 10 H CB 0.851 30.619 29.762 0.010 0.000 1.853 10 H HN -0.454 7.835 8.280 0.125 0.066 0.536 11 c N -0.990 117.683 118.600 0.122 0.000 2.913 11 c HA 0.316 4.909 4.570 0.038 0.000 0.322 11 c C 0.389 174.424 174.090 -0.091 0.000 1.292 11 c CA -2.058 54.282 56.329 0.019 0.000 1.649 11 c CB 3.472 46.011 42.510 0.048 0.000 2.139 11 c HN 0.039 8.516 8.230 0.116 -0.177 0.475 12 K N 0.452 120.805 120.400 -0.078 0.000 2.167 12 K HA -0.123 4.114 4.320 -0.137 0.000 0.203 12 K C -0.085 176.485 176.600 -0.050 0.000 1.052 12 K CA 1.605 57.839 56.287 -0.089 0.000 0.956 12 K CB 0.294 32.751 32.500 -0.071 0.000 0.735 12 K HN 0.428 8.650 8.250 -0.047 0.000 0.451 13 R N -1.516 118.973 120.500 -0.019 0.000 2.868 13 R HA 0.128 4.466 4.340 -0.003 0.000 0.262 13 R C -1.324 174.989 176.300 0.021 0.000 1.163 13 R CA 0.164 56.263 56.100 -0.001 0.000 1.105 13 R CB 1.265 31.564 30.300 -0.002 0.000 1.270 13 R HN -0.914 7.349 8.270 -0.012 0.000 0.437 14 G N 1.768 110.585 108.800 0.028 0.000 2.141 14 G HA2 -0.184 3.800 3.960 0.039 0.000 0.164 14 G HA3 -0.184 3.804 3.960 0.047 0.000 0.164 14 G C -0.975 173.958 174.900 0.054 0.000 1.009 14 G CA -0.574 44.551 45.100 0.042 0.000 0.677 14 G HN 0.346 8.649 8.290 0.022 0.000 0.508 15 E N -0.419 119.812 120.200 0.052 0.000 2.498 15 E HA -0.223 4.175 4.350 0.079 0.000 0.252 15 E C -0.340 176.305 176.600 0.075 0.000 1.025 15 E CA 0.620 57.062 56.400 0.069 0.000 0.938 15 E CB -0.154 29.585 29.700 0.066 0.000 0.947 15 E HN -0.096 8.288 8.360 0.040 0.000 0.478 16 R N 4.134 124.693 120.500 0.099 0.000 2.817 16 R HA 0.327 4.714 4.340 0.077 0.000 0.268 16 R C -1.409 174.966 176.300 0.125 0.000 1.027 16 R CA -1.471 54.691 56.100 0.102 0.000 0.928 16 R CB 3.684 34.049 30.300 0.108 0.000 1.228 16 R HN 0.281 8.620 8.270 0.115 0.000 0.469 17 V N 0.166 120.137 119.914 0.094 0.000 2.711 17 V HA 0.234 4.426 4.120 0.119 0.000 0.335 17 V C -0.190 175.927 176.094 0.038 0.000 1.235 17 V CA -0.784 61.565 62.300 0.082 0.000 1.250 17 V CB -0.506 31.353 31.823 0.060 0.000 1.469 17 V HN 0.370 8.604 8.190 0.072 0.000 0.646 18 R N 3.217 123.733 120.500 0.026 0.000 2.061 18 R HA -0.125 4.201 4.340 -0.024 0.000 0.230 18 R C 0.718 176.947 176.300 -0.118 0.000 1.140 18 R CA 1.937 58.013 56.100 -0.041 0.000 0.940 18 R CB 0.442 30.715 30.300 -0.046 0.000 0.839 18 R HN 0.107 8.424 8.270 0.078 0.000 0.429 19 G N 0.045 108.692 108.800 -0.255 0.000 3.378 19 G HA2 0.194 4.040 3.960 -0.190 0.000 0.332 19 G HA3 0.194 3.853 3.960 -0.502 0.000 0.332 19 G C -1.337 173.413 174.900 -0.250 0.000 1.490 19 G CA -0.727 44.175 45.100 -0.330 0.000 1.068 19 G HN -0.364 7.749 8.290 -0.295 0.000 0.492 20 T N -0.654 113.871 114.554 -0.047 0.000 2.765 20 T HA -0.285 4.153 4.350 0.147 0.000 0.275 20 T C 0.456 175.218 174.700 0.102 0.000 1.007 20 T CA 0.964 63.108 62.100 0.074 0.000 1.175 20 T CB 0.320 69.230 68.868 0.069 0.000 0.993 20 T HN -0.477 7.737 8.240 -0.043 0.000 0.510 21 c N 6.933 125.675 118.600 0.237 0.000 2.551 21 c HA 0.167 4.829 4.570 0.155 0.000 0.284 21 c C -0.461 173.697 174.090 0.113 0.000 1.329 21 c CA 0.502 56.951 56.329 0.201 0.000 1.683 21 c CB -1.901 40.766 42.510 0.262 0.000 1.730 21 c HN 0.536 8.956 8.230 0.318 0.000 0.591 22 G N -1.179 107.733 108.800 0.187 0.000 2.367 22 G HA2 0.030 4.080 3.960 0.151 0.000 0.272 22 G HA3 0.030 4.221 3.960 0.386 0.000 0.272 22 G C -1.591 173.456 174.900 0.245 0.000 1.271 22 G CA -0.303 44.945 45.100 0.246 0.000 0.893 22 G HN -0.797 7.485 8.290 0.179 0.115 0.485 23 I N -1.237 119.489 120.570 0.259 0.000 2.522 23 I HA 0.030 4.256 4.170 0.093 0.000 0.240 23 I C 0.837 176.979 176.117 0.042 0.000 1.078 23 I CA 1.169 62.541 61.300 0.119 0.000 1.422 23 I CB 0.368 38.414 38.000 0.077 0.000 1.188 23 I HN -0.131 8.295 8.210 0.360 0.000 0.442 24 R N -1.296 119.151 120.500 -0.088 0.000 2.335 24 R HA 0.069 4.300 4.340 -0.182 0.000 0.223 24 R C -0.871 175.131 176.300 -0.496 0.000 0.940 24 R CA 0.563 56.470 56.100 -0.321 0.000 1.086 24 R CB -0.085 29.944 30.300 -0.452 0.000 1.073 24 R HN -0.083 8.163 8.270 -0.039 0.000 0.504 25 F N -2.712 117.256 119.950 0.029 0.000 2.631 25 F HA 0.320 4.929 4.527 0.034 -0.061 0.350 25 F C -0.493 175.347 175.800 0.067 0.000 1.080 25 F CA -1.021 57.006 58.000 0.045 0.000 1.026 25 F CB 3.110 42.144 39.000 0.056 0.000 1.347 25 F HN -0.873 7.431 8.300 0.185 0.106 0.501 26 L N -7.855 113.555 121.223 0.311 0.000 2.503 26 L HA 0.492 4.972 4.340 0.234 0.000 0.248 26 L C -2.444 174.597 176.870 0.285 0.000 1.126 26 L CA -0.561 54.425 54.840 0.242 0.000 0.929 26 L CB 2.175 44.333 42.059 0.166 0.000 1.544 26 L HN 0.393 8.841 8.230 0.362 0.000 0.404 27 Y N -1.327 119.025 120.300 0.087 0.000 2.328 27 Y HA 0.364 4.962 4.550 0.079 0.000 0.336 27 Y C -1.806 174.136 175.900 0.070 0.000 0.960 27 Y CA -0.537 57.605 58.100 0.070 0.000 1.134 27 Y CB 2.461 40.945 38.460 0.040 0.000 1.166 27 Y HN -0.392 8.062 8.280 0.290 0.000 0.464 28 c N 8.025 126.596 118.600 -0.048 0.000 2.264 28 c HA 0.667 5.480 4.570 0.071 -0.200 0.322 28 c C -1.850 172.242 174.090 0.003 0.000 1.210 28 c CA -1.835 54.507 56.329 0.022 0.000 1.539 28 c CB -0.064 42.470 42.510 0.041 0.000 2.167 28 c HN 0.778 8.853 8.230 -0.259 0.000 0.463 29 c N 10.928 129.560 118.600 0.054 0.000 2.386 29 c HA 0.723 5.299 4.570 0.010 0.000 0.318 29 c C -2.146 171.974 174.090 0.050 0.000 1.128 29 c CA -3.016 53.339 56.329 0.042 0.000 1.438 29 c CB 1.389 43.944 42.510 0.075 0.000 1.987 29 c HN 0.489 8.767 8.230 0.080 0.000 0.426 30 P HA 0.076 4.521 4.420 0.041 0.000 0.272 30 P C -1.239 176.082 177.300 0.035 0.000 1.254 30 P CA -0.187 62.941 63.100 0.046 0.000 0.795 30 P CB 1.323 33.056 31.700 0.055 0.000 1.022 31 R N -1.216 119.301 120.500 0.028 0.000 2.427 31 R HA 0.081 4.434 4.340 0.022 0.000 0.262 31 R C -0.514 175.797 176.300 0.020 0.000 0.943 31 R CA -0.010 56.103 56.100 0.022 0.000 1.081 31 R CB 0.240 30.551 30.300 0.019 0.000 1.166 31 R HN 0.322 8.609 8.270 0.028 0.000 0.534 32 R N 0.000 120.514 120.500 0.024 0.000 0.000 32 R HA 0.000 4.352 4.340 0.019 0.000 0.000 32 R CA 0.000 56.113 56.100 0.022 0.000 0.000 32 R CB 0.000 30.310 30.300 0.017 0.000 0.000 32 R HN 0.000 8.207 8.270 0.030 0.081 0.000