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 1znj_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 nan 39.000 nan 0.000 1.145 2 V N -0.801 119.140 119.914 0.045 0.000 3.121 2 V HA 0.224 4.226 4.120 -0.196 0.000 0.344 2 V C 0.952 177.111 176.094 0.108 0.000 1.390 2 V CA 0.755 63.102 62.300 0.078 0.000 1.177 2 V CB -0.616 31.254 31.823 0.079 0.000 1.163 2 V HN 0.877 nan 8.190 nan 0.000 0.484 3 N N 2.096 120.842 118.700 0.076 0.000 2.094 3 N HA -0.223 4.399 4.740 -0.196 0.000 0.191 3 N C 1.690 177.249 175.510 0.082 0.000 1.023 3 N CA 2.360 55.451 53.050 0.067 0.000 0.857 3 N CB -0.379 38.133 38.487 0.043 0.000 1.013 3 N HN 0.687 nan 8.380 nan 0.000 0.426 4 Q N -0.711 119.146 119.800 0.095 0.000 2.050 4 Q HA -0.116 4.106 4.340 -0.196 0.000 0.202 4 Q C 1.937 178.026 176.000 0.148 0.000 0.980 4 Q CA 1.475 57.343 55.803 0.107 0.000 0.840 4 Q CB -0.639 28.160 28.738 0.101 0.000 0.898 4 Q HN 0.591 nan 8.270 nan 0.000 0.424 5 H N 0.295 119.401 119.070 0.059 0.000 2.352 5 H HA -0.047 4.393 4.556 -0.194 0.000 0.299 5 H C 1.574 176.935 175.328 0.055 0.000 1.097 5 H CA 1.625 57.707 56.048 0.057 0.000 1.311 5 H CB -0.090 29.698 29.762 0.043 0.000 1.377 5 H HN 0.158 nan 8.280 nan 0.000 0.504 6 L N -1.195 120.057 121.223 0.049 0.000 2.044 6 L HA -0.174 4.048 4.340 -0.196 0.000 0.205 6 L C 2.959 179.895 176.870 0.109 0.000 1.075 6 L CA 1.119 55.984 54.840 0.042 0.000 0.747 6 L CB -0.817 41.296 42.059 0.090 0.000 0.903 6 L HN 0.453 nan 8.230 nan 0.000 0.435 7 C N 0.790 120.144 119.300 0.091 0.000 2.413 7 C HA -0.124 4.219 4.460 -0.196 0.000 0.276 7 C C 2.932 177.970 174.990 0.079 0.000 1.236 7 C CA 1.076 60.149 59.018 0.092 0.000 1.735 7 C CB -1.258 26.518 27.740 0.060 0.000 2.031 7 C HN 0.658 nan 8.230 nan 0.000 0.474 8 G N -0.680 108.148 108.800 0.047 0.000 2.442 8 G HA2 -0.266 3.576 3.960 -0.196 0.000 0.219 8 G HA3 -0.266 3.576 3.960 -0.196 0.000 0.219 8 G C 1.923 176.737 174.900 -0.144 0.000 1.141 8 G CA 1.323 46.431 45.100 0.014 0.000 0.763 8 G HN 0.629 nan 8.290 nan 0.000 0.554 9 S N -0.237 115.353 115.700 -0.183 0.000 2.370 9 S HA -0.175 4.177 4.470 -0.196 0.000 0.226 9 S C 2.147 176.579 174.600 -0.279 0.000 1.033 9 S CA 1.561 59.596 58.200 -0.275 0.000 1.011 9 S CB -0.522 62.489 63.200 -0.315 0.000 0.852 9 S HN 0.608 nan 8.310 nan 0.000 0.457 10 H N 0.543 119.543 119.070 -0.117 0.000 2.389 10 H HA 0.056 4.494 4.556 -0.196 0.000 0.299 10 H C 2.233 177.502 175.328 -0.099 0.000 1.081 10 H CA 1.502 57.497 56.048 -0.089 0.000 1.345 10 H CB -0.277 29.450 29.762 -0.058 0.000 1.393 10 H HN 0.371 nan 8.280 nan 0.000 0.520 11 L N 0.859 122.087 121.223 0.008 0.000 2.046 11 L HA -0.157 4.065 4.340 -0.196 0.000 0.208 11 L C 2.899 179.659 176.870 -0.183 0.000 1.077 11 L CA 1.082 55.894 54.840 -0.048 0.000 0.747 11 L CB -0.389 41.675 42.059 0.008 0.000 0.896 11 L HN 0.162 nan 8.230 nan 0.000 0.432 12 V N -2.297 117.443 119.914 -0.290 0.000 2.392 12 V HA -0.298 3.704 4.120 -0.196 0.000 0.249 12 V C 2.185 178.138 176.094 -0.234 0.000 1.059 12 V CA 2.157 64.237 62.300 -0.366 0.000 1.051 12 V CB -0.738 30.867 31.823 -0.363 0.000 0.658 12 V HN 0.566 nan 8.190 nan 0.000 0.455 13 E N 1.006 121.116 120.200 -0.151 0.000 2.072 13 E HA -0.112 4.120 4.350 -0.196 0.000 0.191 13 E C 2.184 178.779 176.600 -0.008 0.000 0.985 13 E CA 1.400 57.762 56.400 -0.063 0.000 0.801 13 E CB -0.402 29.240 29.700 -0.096 0.000 0.750 13 E HN 0.711 nan 8.360 nan 0.000 0.452 14 A N 0.781 123.569 122.820 -0.054 0.000 1.929 14 A HA -0.064 4.138 4.320 -0.196 0.000 0.216 14 A C 2.161 179.681 177.584 -0.108 0.000 1.176 14 A CA 0.754 52.766 52.037 -0.042 0.000 0.628 14 A CB -0.489 18.494 19.000 -0.029 0.000 0.816 14 A HN 0.305 nan 8.150 nan 0.000 0.444 15 L N -1.975 119.094 121.223 -0.258 0.000 2.093 15 L HA -0.181 4.041 4.340 -0.196 0.000 0.208 15 L C 2.568 179.249 176.870 -0.314 0.000 1.085 15 L CA 1.684 56.257 54.840 -0.446 0.000 0.755 15 L CB -0.627 40.837 42.059 -0.991 0.000 0.904 15 L HN 0.620 nan 8.230 nan 0.000 0.435 16 Y N 0.802 120.933 120.300 -0.282 0.000 2.145 16 Y HA -0.247 4.319 4.550 0.028 0.000 0.286 16 Y C 2.308 178.240 175.900 0.054 0.000 1.145 16 Y CA 1.609 59.768 58.100 0.098 0.000 1.148 16 Y CB -0.096 38.448 38.460 0.140 0.000 0.981 16 Y HN -0.002 nan 8.280 nan 0.000 0.507 17 L N -1.401 119.827 121.223 0.008 0.000 2.072 17 L HA -0.154 4.068 4.340 -0.196 0.000 0.205 17 L C 2.329 179.151 176.870 -0.079 0.000 1.079 17 L CA 0.860 55.673 54.840 -0.046 0.000 0.752 17 L CB -0.692 41.394 42.059 0.045 0.000 0.906 17 L HN 0.101 nan 8.230 nan 0.000 0.436 18 V N -0.782 119.097 119.914 -0.059 0.000 2.307 18 V HA -0.282 3.720 4.120 -0.196 0.000 0.245 18 V C 2.433 178.504 176.094 -0.038 0.000 1.045 18 V CA 1.764 64.037 62.300 -0.045 0.000 1.024 18 V CB -0.376 31.423 31.823 -0.040 0.000 0.651 18 V HN 0.555 nan 8.190 nan 0.000 0.449 19 C N -0.329 118.956 119.300 -0.025 0.000 2.468 19 C HA 0.362 4.705 4.460 -0.196 0.000 0.277 19 C C 2.086 177.062 174.990 -0.024 0.000 1.400 19 C CA -0.009 59.023 59.018 0.024 0.000 1.770 19 C CB -1.396 26.435 27.740 0.151 0.000 1.905 19 C HN 0.815 nan 8.230 nan 0.000 0.519 20 G N 2.127 110.856 108.800 -0.120 0.000 2.651 20 G HA2 -0.391 3.451 3.960 -0.196 0.000 0.315 20 G HA3 -0.391 3.451 3.960 -0.196 0.000 0.315 20 G C 0.622 175.448 174.900 -0.123 0.000 1.258 20 G CA 1.242 46.244 45.100 -0.162 0.000 1.002 20 G HN 0.507 nan 8.290 nan 0.000 0.551 21 E N 1.108 121.268 120.200 -0.067 0.000 2.347 21 E HA 0.085 4.317 4.350 -0.196 0.000 0.196 21 E C 2.400 178.992 176.600 -0.013 0.000 1.008 21 E CA 1.334 57.712 56.400 -0.037 0.000 0.852 21 E CB -0.266 29.422 29.700 -0.021 0.000 0.783 21 E HN 0.681 nan 8.360 nan 0.000 0.505 22 R N 0.792 121.293 120.500 0.001 0.000 2.091 22 R HA 0.070 4.293 4.340 -0.196 0.000 0.238 22 R C 1.190 177.514 176.300 0.040 0.000 1.136 22 R CA 1.025 57.142 56.100 0.028 0.000 0.959 22 R CB -0.699 29.628 30.300 0.045 0.000 0.856 22 R HN 0.271 nan 8.270 nan 0.000 0.437 23 G N -0.059 108.773 108.800 0.054 0.000 2.685 23 G HA2 -0.089 3.753 3.960 -0.196 0.000 0.387 23 G HA3 -0.089 3.753 3.960 -0.196 0.000 0.387 23 G C -0.517 174.475 174.900 0.154 0.000 1.324 23 G CA -0.340 44.765 45.100 0.009 0.000 0.878 23 G HN 0.366 nan 8.290 nan 0.000 0.527 24 F N -3.552 116.440 119.950 0.069 0.000 2.817 24 F HA 0.831 5.219 4.527 -0.231 0.000 0.317 24 F C -1.384 174.494 175.800 0.129 0.000 1.168 24 F CA -2.046 56.024 58.000 0.118 0.000 0.911 24 F CB 1.042 40.106 39.000 0.108 0.000 1.337 24 F HN 0.752 nan 8.300 nan 0.000 0.464 25 F N 1.711 121.906 119.950 0.409 0.000 2.482 25 F HA 0.570 4.981 4.527 -0.195 0.000 0.331 25 F C -1.489 174.586 175.800 0.458 0.000 1.115 25 F CA -1.014 57.148 58.000 0.271 0.000 0.955 25 F CB 1.663 40.743 39.000 0.135 0.000 1.136 25 F HN 0.563 nan 8.300 nan 0.000 0.452 26 Y N 4.104 124.507 120.300 0.172 0.000 2.388 26 Y HA 0.467 4.901 4.550 -0.194 0.000 0.328 26 Y C -0.640 175.386 175.900 0.209 0.000 0.963 26 Y CA -0.857 57.395 58.100 0.252 0.000 1.240 26 Y CB 1.163 39.775 38.460 0.253 0.000 1.118 26 Y HN 0.566 nan 8.280 nan 0.000 0.484 27 T N 5.526 119.969 114.554 -0.186 0.000 3.038 27 T HA 0.329 4.561 4.350 -0.196 0.000 0.344 27 T C -2.044 172.467 174.700 -0.315 0.000 1.054 27 T CA -1.272 60.753 62.100 -0.125 0.000 1.092 27 T CB 1.231 70.195 68.868 0.159 0.000 1.031 27 T HN 0.475 nan 8.240 nan 0.000 0.482 28 P HA 0.140 nan 4.420 nan 0.000 0.212 28 P C 1.044 178.279 177.300 -0.109 0.000 1.179 28 P CA 0.943 63.863 63.100 -0.300 0.000 0.898 28 P CB -0.353 31.212 31.700 -0.224 0.000 0.775 29 K N 0.000 120.365 120.400 -0.058 0.000 0.000 29 K HA 0.000 4.202 4.320 -0.196 0.000 0.000 29 K CA 0.000 56.275 56.287 -0.019 0.000 0.000 29 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000