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 2jzi_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARKEVIRNKI RAIGKMARVF SVLR 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 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 R N 2.571 123.068 120.500 -0.005 0.000 2.094 2 R HA -0.328 4.008 4.340 -0.006 0.000 0.239 2 R C 2.088 178.384 176.300 -0.006 0.000 1.137 2 R CA 2.627 58.724 56.100 -0.006 0.000 0.943 2 R CB -0.373 29.924 30.300 -0.005 0.000 0.850 2 R HN 0.539 8.807 8.270 -0.004 0.000 0.433 3 K N -0.620 119.777 120.400 -0.005 0.000 2.020 3 K HA -0.264 4.053 4.320 -0.006 0.000 0.212 3 K C 2.148 178.744 176.600 -0.007 0.000 1.050 3 K CA 3.094 59.378 56.287 -0.006 0.000 0.929 3 K CB -0.607 31.890 32.500 -0.005 0.000 0.714 3 K HN 0.029 8.276 8.250 -0.005 0.000 0.443 4 E N -2.578 117.618 120.200 -0.006 0.000 2.118 4 E HA -0.269 4.077 4.350 -0.007 0.000 0.195 4 E C 2.287 178.882 176.600 -0.009 0.000 0.992 4 E CA 3.145 59.540 56.400 -0.007 0.000 0.804 4 E CB -0.457 29.239 29.700 -0.007 0.000 0.741 4 E HN 0.089 8.446 8.360 -0.006 0.000 0.458 5 V N -0.940 118.969 119.914 -0.009 0.000 2.490 5 V HA -0.461 3.652 4.120 -0.012 0.000 0.250 5 V C 2.164 178.251 176.094 -0.012 0.000 1.061 5 V CA 3.792 66.085 62.300 -0.011 0.000 1.064 5 V CB -0.255 31.562 31.823 -0.010 0.000 0.670 5 V HN -0.103 7.976 8.190 -0.008 0.107 0.461 6 I N 0.007 120.571 120.570 -0.010 0.000 2.162 6 I HA -0.522 3.641 4.170 -0.012 0.000 0.238 6 I C 1.664 177.774 176.117 -0.012 0.000 1.076 6 I CA 4.026 65.320 61.300 -0.011 0.000 1.353 6 I CB -0.642 37.353 38.000 -0.009 0.000 1.063 6 I HN -0.093 7.979 8.210 -0.009 0.133 0.408 7 R N -1.528 118.966 120.500 -0.010 0.000 2.117 7 R HA -0.413 3.921 4.340 -0.010 0.000 0.243 7 R C 2.913 179.205 176.300 -0.013 0.000 1.143 7 R CA 2.242 58.336 56.100 -0.011 0.000 0.968 7 R CB -1.439 28.855 30.300 -0.009 0.000 0.863 7 R HN 0.148 8.412 8.270 -0.009 0.000 0.444 8 N N -0.484 118.207 118.700 -0.014 0.000 2.171 8 N HA -0.179 4.551 4.740 -0.017 0.000 0.184 8 N C 1.915 177.412 175.510 -0.022 0.000 1.021 8 N CA 2.911 55.950 53.050 -0.017 0.000 0.854 8 N CB 0.046 38.523 38.487 -0.017 0.000 0.994 8 N HN -0.093 8.265 8.380 -0.013 0.014 0.426 9 K N 0.908 121.295 120.400 -0.022 0.000 1.991 9 K HA -0.332 3.969 4.320 -0.032 0.000 0.212 9 K C 2.329 178.912 176.600 -0.028 0.000 1.049 9 K CA 3.589 59.860 56.287 -0.027 0.000 0.932 9 K CB 0.049 32.535 32.500 -0.023 0.000 0.717 9 K HN -0.354 7.702 8.250 -0.019 0.183 0.441 10 I N -1.158 119.399 120.570 -0.021 0.000 2.091 10 I HA -0.585 3.573 4.170 -0.020 0.000 0.239 10 I C 1.993 178.096 176.117 -0.022 0.000 1.061 10 I CA 4.203 65.492 61.300 -0.019 0.000 1.317 10 I CB -0.271 37.721 38.000 -0.014 0.000 1.031 10 I HN 0.207 8.406 8.210 -0.018 0.000 0.401 11 R N -1.059 119.428 120.500 -0.020 0.000 2.080 11 R HA -0.393 3.937 4.340 -0.017 0.000 0.236 11 R C 2.123 178.406 176.300 -0.029 0.000 1.137 11 R CA 2.683 58.770 56.100 -0.020 0.000 0.943 11 R CB -0.627 29.663 30.300 -0.017 0.000 0.846 11 R HN -0.615 7.644 8.270 -0.018 0.000 0.431 12 A N -0.531 122.268 122.820 -0.035 0.000 1.948 12 A HA -0.289 4.004 4.320 -0.046 0.000 0.220 12 A C 2.244 179.788 177.584 -0.066 0.000 1.177 12 A CA 2.971 54.979 52.037 -0.049 0.000 0.636 12 A CB -1.008 17.961 19.000 -0.051 0.000 0.815 12 A HN 0.308 8.327 8.150 -0.031 0.112 0.449 13 I N -2.449 118.085 120.570 -0.059 0.000 2.151 13 I HA -0.579 3.535 4.170 -0.094 0.000 0.243 13 I C 2.119 178.201 176.117 -0.058 0.000 1.080 13 I CA 4.386 65.646 61.300 -0.066 0.000 1.339 13 I CB -0.349 37.625 38.000 -0.044 0.000 1.039 13 I HN 0.641 8.621 8.210 -0.046 0.201 0.409 14 G N -1.816 106.961 108.800 -0.037 0.000 2.422 14 G HA2 -0.346 3.604 3.960 -0.017 0.000 0.218 14 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.218 14 G C 1.414 176.299 174.900 -0.026 0.000 1.146 14 G CA 1.962 47.048 45.100 -0.023 0.000 0.769 14 G HN -0.427 7.768 8.290 -0.033 0.076 0.547 15 K N 3.053 123.432 120.400 -0.036 0.000 1.973 15 K HA -0.242 4.067 4.320 -0.018 0.000 0.212 15 K C 2.599 179.168 176.600 -0.051 0.000 1.047 15 K CA 2.245 58.511 56.287 -0.034 0.000 0.937 15 K CB -0.601 31.877 32.500 -0.036 0.000 0.721 15 K HN -0.261 7.870 8.250 -0.039 0.096 0.440 16 M N -2.768 116.769 119.600 -0.105 0.000 2.279 16 M HA -0.250 4.134 4.480 -0.160 0.000 0.264 16 M C 2.112 178.299 176.300 -0.189 0.000 1.062 16 M CA 3.321 58.500 55.300 -0.203 0.000 1.099 16 M CB -0.615 31.787 32.600 -0.330 0.000 1.394 16 M HN 0.369 8.493 8.290 -0.105 0.103 0.426 17 A N 0.258 123.020 122.820 -0.097 0.000 1.873 17 A HA -0.293 4.037 4.320 0.017 0.000 0.215 17 A C 1.733 179.360 177.584 0.071 0.000 1.186 17 A CA 3.047 55.083 52.037 -0.002 0.000 0.616 17 A CB -0.801 18.197 19.000 -0.003 0.000 0.823 17 A HN 0.428 8.309 8.150 -0.091 0.215 0.442 18 R N -0.927 119.597 120.500 0.040 0.000 2.081 18 R HA -0.129 4.244 4.340 0.054 0.000 0.235 18 R C 2.538 178.887 176.300 0.081 0.000 1.131 18 R CA 2.380 58.511 56.100 0.051 0.000 0.960 18 R CB -0.929 29.387 30.300 0.028 0.000 0.856 18 R HN 0.169 8.338 8.270 0.011 0.108 0.436 19 V N -2.524 117.441 119.914 0.086 0.000 2.490 19 V HA -0.390 3.784 4.120 0.091 0.000 0.250 19 V C 1.586 177.825 176.094 0.242 0.000 1.061 19 V CA 3.725 66.100 62.300 0.124 0.000 1.064 19 V CB -0.410 31.473 31.823 0.099 0.000 0.670 19 V HN -0.112 8.108 8.190 0.050 0.000 0.461 20 F N 1.268 121.218 119.950 -0.000 0.000 2.187 20 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 20 F C 2.005 177.805 175.800 -0.000 0.000 1.091 20 F CA 1.672 59.672 58.000 -0.000 0.000 1.308 20 F CB -0.298 38.702 39.000 -0.000 0.000 1.030 20 F HN -0.069 8.202 8.300 0.301 0.210 0.487 21 S N -0.767 115.042 115.700 0.181 0.000 2.419 21 S HA -0.359 4.150 4.470 0.065 0.000 0.233 21 S C 1.488 176.114 174.600 0.044 0.000 1.016 21 S CA 3.118 61.368 58.200 0.084 0.000 0.974 21 S CB 0.162 63.405 63.200 0.072 0.000 0.786 21 S HN 0.397 8.721 8.310 0.210 0.111 0.492 22 V N -3.505 116.442 119.914 0.055 0.000 2.492 22 V HA -0.053 4.079 4.120 0.021 0.000 0.241 22 V C 1.270 177.371 176.094 0.012 0.000 1.041 22 V CA 2.459 64.777 62.300 0.031 0.000 1.057 22 V CB 0.484 32.330 31.823 0.037 0.000 0.711 22 V HN -0.629 7.477 8.190 0.087 0.137 0.468 23 L N -1.567 119.665 121.223 0.015 0.000 2.131 23 L HA -0.095 4.240 4.340 -0.009 0.000 0.210 23 L C 1.298 178.129 176.870 -0.065 0.000 1.092 23 L CA 2.097 56.925 54.840 -0.021 0.000 0.759 23 L CB -0.483 41.563 42.059 -0.021 0.000 0.903 23 L HN -0.300 7.960 8.230 0.050 0.000 0.435 24 R N 0.000 120.447 120.500 -0.088 0.000 2.786 24 R HA 0.000 4.255 4.340 -0.141 0.000 0.208 24 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 24 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 24 R HN 0.000 8.209 8.270 -0.070 0.019 0.535