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 1g1z_14_A DATA FIRST_RESID 1 DATA SEQUENCE DDcIKXYGFc SLPILKNGLc cSGAcVGVcA DL 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 D HA 0.000 4.644 4.640 0.006 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 D N -0.947 119.454 120.400 0.002 0.000 4.059 2 D HA -0.296 4.344 4.640 0.000 0.000 0.203 2 D C -0.781 175.518 176.300 -0.002 0.000 1.123 2 D CA 2.447 56.447 54.000 -0.000 0.000 2.357 2 D CB -0.263 40.536 40.800 -0.002 0.000 1.180 2 D HN 0.301 8.673 8.370 0.003 0.000 0.422 3 c N -2.772 115.826 118.600 -0.004 0.000 2.505 3 c HA 0.623 5.278 4.570 -0.006 -0.089 0.358 3 c C -0.182 173.904 174.090 -0.007 0.000 1.226 3 c CA -2.441 53.883 56.329 -0.008 0.000 1.900 3 c CB 3.355 45.857 42.510 -0.014 0.000 2.306 3 c HN -0.229 7.944 8.230 -0.004 0.055 0.512 4 I N -0.622 119.942 120.570 -0.010 0.000 2.488 4 I HA 0.243 4.414 4.170 0.001 0.000 0.299 4 I C -0.564 175.537 176.117 -0.026 0.000 0.984 4 I CA -0.552 60.743 61.300 -0.007 0.000 1.250 4 I CB 1.178 39.180 38.000 0.002 0.000 1.389 4 I HN 0.828 8.919 8.210 -0.013 0.112 0.488 8 G N -0.542 108.185 108.800 -0.121 0.000 2.509 8 G HA2 0.282 4.035 3.960 -0.345 0.000 0.328 8 G HA3 0.282 4.217 3.960 -0.111 -0.041 0.328 8 G C -2.154 172.632 174.900 -0.191 0.000 1.194 8 G CA -1.086 43.892 45.100 -0.204 0.000 0.967 8 G HN -0.230 7.986 8.290 -0.124 0.000 0.488 9 F N -1.694 118.266 119.950 0.017 0.000 2.410 9 F HA 0.287 4.961 4.527 0.012 -0.140 0.334 9 F C 0.486 176.284 175.800 -0.002 0.000 1.134 9 F CA -0.336 57.669 58.000 0.009 0.000 1.227 9 F CB 1.001 40.007 39.000 0.011 0.000 1.194 9 F HN 0.055 8.236 8.300 -0.199 0.000 0.571 10 c N -2.430 116.296 118.600 0.210 0.000 3.332 10 c HA 0.442 5.076 4.570 0.106 0.000 0.329 10 c C -2.584 171.558 174.090 0.086 0.000 1.434 10 c CA -2.379 54.015 56.329 0.108 0.000 1.314 10 c CB 2.840 45.380 42.510 0.050 0.000 1.664 10 c HN -0.025 8.252 8.230 0.235 0.095 0.457 11 S N -1.407 114.321 115.700 0.046 0.000 2.655 11 S HA 0.155 4.641 4.470 0.027 0.000 0.266 11 S C -2.546 172.064 174.600 0.017 0.000 1.149 11 S CA -0.075 58.141 58.200 0.026 0.000 0.818 11 S CB 1.817 65.023 63.200 0.011 0.000 1.130 11 S HN 0.036 8.368 8.310 0.037 0.000 0.476 12 L N -5.910 115.319 121.223 0.009 0.000 2.431 12 L HA 0.601 4.945 4.340 0.006 0.000 0.266 12 L C -2.082 174.789 176.870 0.002 0.000 0.978 12 L CA -2.603 52.240 54.840 0.005 0.000 0.822 12 L CB 0.160 42.222 42.059 0.004 0.000 1.310 12 L HN -0.106 8.128 8.230 0.006 0.000 0.409 13 P HA 0.270 4.691 4.420 0.002 0.000 0.271 13 P C -2.033 175.268 177.300 0.001 0.000 1.233 13 P CA -0.327 62.773 63.100 -0.000 0.000 0.789 13 P CB 0.779 32.478 31.700 -0.003 0.000 0.951 14 I N -2.252 118.320 120.570 0.003 0.000 2.947 14 I HA 0.020 4.190 4.170 0.000 0.000 0.301 14 I C -1.029 175.092 176.117 0.006 0.000 1.453 14 I CA -0.801 60.503 61.300 0.006 0.000 0.984 14 I CB 2.502 40.511 38.000 0.016 0.000 1.333 14 I HN -0.385 7.827 8.210 0.004 0.000 0.475 15 L N 3.017 124.243 121.223 0.006 0.000 2.179 15 L HA -0.026 4.315 4.340 0.003 0.000 0.208 15 L C 0.045 176.919 176.870 0.007 0.000 1.096 15 L CA 1.997 56.840 54.840 0.005 0.000 0.779 15 L CB -0.109 41.953 42.059 0.005 0.000 0.922 15 L HN -0.007 8.227 8.230 0.007 0.000 0.443 16 K N -1.436 118.970 120.400 0.010 0.000 2.345 16 K HA 0.282 4.606 4.320 0.008 0.000 0.255 16 K C -1.871 174.737 176.600 0.012 0.000 0.934 16 K CA -0.527 55.766 56.287 0.010 0.000 0.801 16 K CB 1.445 33.952 32.500 0.012 0.000 1.137 16 K HN -0.493 7.765 8.250 0.014 0.000 0.424 17 N N 4.073 122.779 118.700 0.009 0.000 2.509 17 N HA 0.104 4.852 4.740 0.013 0.000 0.280 17 N C -1.771 173.743 175.510 0.006 0.000 1.306 17 N CA -0.827 52.229 53.050 0.009 0.000 0.782 17 N CB 1.919 40.410 38.487 0.007 0.000 1.493 17 N HN -0.132 8.252 8.380 0.007 0.000 0.498 18 G N -1.245 107.558 108.800 0.004 0.000 2.340 18 G HA2 0.155 4.115 3.960 0.000 0.000 0.299 18 G HA3 0.155 4.257 3.960 0.001 -0.141 0.299 18 G C -2.240 172.659 174.900 -0.002 0.000 1.291 18 G CA -0.230 44.870 45.100 0.001 0.000 0.841 18 G HN 0.023 8.316 8.290 0.004 0.000 0.500 19 L N -1.831 119.388 121.223 -0.006 0.000 2.490 19 L HA 0.276 4.611 4.340 -0.009 0.000 0.245 19 L C -0.137 176.724 176.870 -0.016 0.000 1.185 19 L CA -1.053 53.780 54.840 -0.011 0.000 0.813 19 L CB 1.787 43.838 42.059 -0.013 0.000 1.233 19 L HN 0.158 8.384 8.230 -0.006 0.000 0.489 20 c N -2.721 115.864 118.600 -0.026 0.000 2.466 20 c HA 0.284 4.999 4.570 -0.037 -0.167 0.379 20 c C 2.397 176.461 174.090 -0.043 0.000 1.251 20 c CA 0.662 56.966 56.329 -0.041 0.000 2.263 20 c CB -0.312 42.161 42.510 -0.062 0.000 2.511 20 c HN 0.357 8.571 8.230 -0.026 0.000 0.573 21 c N 3.901 122.472 118.600 -0.048 0.000 2.440 21 c HA -0.284 4.269 4.570 -0.028 0.000 0.278 21 c C 0.769 174.832 174.090 -0.045 0.000 1.295 21 c CA 2.650 58.956 56.329 -0.039 0.000 1.738 21 c CB -0.806 41.684 42.510 -0.033 0.000 1.987 21 c HN 0.693 8.891 8.230 -0.052 0.000 0.492 22 S N -2.408 113.252 115.700 -0.068 0.000 2.660 22 S HA 0.014 4.453 4.470 -0.052 0.000 0.227 22 S C 0.613 175.174 174.600 -0.066 0.000 0.948 22 S CA -0.106 58.050 58.200 -0.072 0.000 0.948 22 S CB -0.306 62.825 63.200 -0.116 0.000 0.779 22 S HN -0.271 7.985 8.310 -0.089 0.000 0.487 23 G N 1.919 110.687 108.800 -0.053 0.000 4.890 23 G HA2 -0.422 3.560 3.960 -0.032 0.000 0.221 23 G HA3 -0.422 3.517 3.960 -0.036 0.000 0.221 23 G C -1.425 173.450 174.900 -0.043 0.000 1.472 23 G CA 0.183 45.260 45.100 -0.040 0.000 0.962 23 G HN -0.038 8.007 8.290 -0.050 0.214 0.671 24 A N 3.282 126.070 122.820 -0.053 0.000 2.302 24 A HA 0.316 4.618 4.320 -0.030 0.000 0.295 24 A C -1.801 175.754 177.584 -0.049 0.000 1.235 24 A CA -0.784 51.227 52.037 -0.043 0.000 0.876 24 A CB 0.592 19.568 19.000 -0.041 0.000 1.133 24 A HN -0.458 7.597 8.150 -0.064 0.057 0.533 25 c N 5.843 124.426 118.600 -0.029 0.000 2.295 25 c HA 0.595 5.276 4.570 -0.027 -0.128 0.331 25 c C -0.778 173.309 174.090 -0.005 0.000 1.280 25 c CA -1.154 55.164 56.329 -0.018 0.000 1.746 25 c CB -0.986 41.520 42.510 -0.007 0.000 2.328 25 c HN 0.575 8.792 8.230 -0.021 0.000 0.521 26 V N 7.654 127.570 119.914 0.005 0.000 6.149 26 V HA 0.478 4.608 4.120 0.016 0.000 0.279 26 V C -0.447 175.672 176.094 0.040 0.000 1.601 26 V CA -1.409 60.902 62.300 0.019 0.000 0.658 26 V CB 2.203 34.037 31.823 0.020 0.000 1.462 26 V HN 0.963 9.048 8.190 0.003 0.107 0.397 27 G N -2.811 106.026 108.800 0.063 0.000 2.776 27 G HA2 0.016 4.123 3.960 0.083 0.000 0.209 27 G HA3 0.016 4.040 3.960 0.106 0.000 0.209 27 G C -1.245 173.761 174.900 0.177 0.000 1.145 27 G CA 1.397 46.559 45.100 0.103 0.000 0.791 27 G HN 0.291 8.615 8.290 0.057 0.000 0.530 28 V N -6.084 113.897 119.914 0.111 0.000 3.159 28 V HA 0.586 4.880 4.120 0.109 -0.109 0.308 28 V C -1.842 174.245 176.094 -0.012 0.000 1.190 28 V CA -3.275 59.068 62.300 0.071 0.000 1.037 28 V CB 2.671 34.520 31.823 0.043 0.000 1.060 28 V HN -0.891 7.234 8.190 0.064 0.103 0.437 29 c N 1.361 119.911 118.600 -0.084 0.000 2.415 29 c HA 0.558 5.221 4.570 -0.100 -0.154 0.369 29 c C 0.002 173.913 174.090 -0.299 0.000 1.279 29 c CA 0.160 56.399 56.329 -0.149 0.000 1.886 29 c CB -2.432 39.986 42.510 -0.154 0.000 2.468 29 c HN 0.364 8.541 8.230 -0.089 0.000 0.553 30 A N 5.131 127.803 122.820 -0.246 0.000 3.827 30 A HA 0.278 4.236 4.320 -0.603 0.000 0.199 30 A C -2.881 174.580 177.584 -0.205 0.000 0.867 30 A CA -0.377 51.476 52.037 -0.308 0.000 0.776 30 A CB 2.060 20.979 19.000 -0.135 0.000 1.446 30 A HN 1.314 9.259 8.150 -0.154 0.112 0.768 31 D N -4.890 115.440 120.400 -0.117 0.000 2.825 31 D HA 0.390 5.123 4.640 -0.069 -0.134 0.327 31 D C -1.599 174.681 176.300 -0.034 0.000 1.277 31 D CA -0.721 53.237 54.000 -0.070 0.000 0.950 31 D CB 1.980 42.747 40.800 -0.055 0.000 1.438 31 D HN 0.003 8.326 8.370 -0.079 0.000 0.526 32 L N 0.000 121.212 121.223 -0.018 0.000 0.000 32 L HA 0.000 4.341 4.340 0.001 0.000 0.000 32 L CA 0.000 54.837 54.840 -0.005 0.000 0.000 32 L CB 0.000 42.056 42.059 -0.004 0.000 0.000 32 L HN 0.000 8.219 8.230 -0.018 0.000 0.000