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 1hu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNLRRITRKI IHIIKKYG 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2 N N -0.214 118.481 118.700 -0.008 0.000 2.178 2 N HA -0.134 4.599 4.740 -0.011 0.000 0.222 2 N C -0.689 174.814 175.510 -0.011 0.000 1.350 2 N CA 0.546 53.590 53.050 -0.010 0.000 0.874 2 N CB 0.317 38.798 38.487 -0.011 0.000 1.086 2 N HN -0.104 8.272 8.380 -0.008 0.000 0.452 3 L N -2.504 118.711 121.223 -0.014 0.000 3.790 3 L HA -0.217 4.111 4.340 -0.020 0.000 0.602 3 L C -0.227 176.635 176.870 -0.014 0.000 1.172 3 L CA 0.625 55.455 54.840 -0.016 0.000 0.901 3 L CB -1.835 40.215 42.059 -0.014 0.000 1.342 3 L HN 0.241 8.462 8.230 -0.016 0.000 0.820 4 R N -2.953 117.537 120.500 -0.015 0.000 4.045 4 R HA -0.241 4.093 4.340 -0.011 0.000 0.174 4 R C -0.070 176.222 176.300 -0.013 0.000 1.805 4 R CA 0.126 56.219 56.100 -0.013 0.000 1.368 4 R CB -1.825 28.467 30.300 -0.014 0.000 1.362 4 R HN 0.230 8.489 8.270 -0.017 0.000 0.777 5 R N -2.850 117.644 120.500 -0.011 0.000 3.728 5 R HA -0.462 3.874 4.340 -0.006 0.000 0.478 5 R C 0.709 177.001 176.300 -0.012 0.000 0.932 5 R CA 1.671 57.766 56.100 -0.009 0.000 1.317 5 R CB -1.849 28.447 30.300 -0.007 0.000 1.987 5 R HN 0.662 8.873 8.270 -0.010 0.053 0.509 6 I N -1.973 118.585 120.570 -0.019 0.000 2.231 6 I HA -0.509 3.639 4.170 -0.037 0.000 0.251 6 I C 1.554 177.658 176.117 -0.022 0.000 1.076 6 I CA 3.510 64.793 61.300 -0.028 0.000 1.347 6 I CB -0.872 37.108 38.000 -0.033 0.000 1.038 6 I HN 0.047 8.148 8.210 -0.019 0.097 0.429 7 T N 0.609 115.156 114.554 -0.012 0.000 2.755 7 T HA -0.468 3.878 4.350 -0.007 0.000 0.266 7 T C 2.014 176.717 174.700 0.004 0.000 1.041 7 T CA 4.268 66.366 62.100 -0.005 0.000 1.147 7 T CB -0.387 68.480 68.868 -0.002 0.000 0.847 7 T HN -0.102 8.112 8.240 -0.012 0.018 0.478 8 R N -0.056 120.447 120.500 0.006 0.000 2.066 8 R HA -0.289 4.068 4.340 0.029 0.000 0.232 8 R C 2.360 178.684 176.300 0.039 0.000 1.131 8 R CA 3.809 59.923 56.100 0.023 0.000 0.955 8 R CB -0.120 30.192 30.300 0.020 0.000 0.851 8 R HN 0.721 8.848 8.270 -0.001 0.143 0.432 9 K N 0.033 120.429 120.400 -0.007 0.000 2.147 9 K HA -0.268 4.016 4.320 -0.060 0.000 0.205 9 K C 2.156 178.748 176.600 -0.014 0.000 1.049 9 K CA 3.274 59.526 56.287 -0.059 0.000 0.936 9 K CB -0.333 32.083 32.500 -0.140 0.000 0.722 9 K HN 0.074 8.221 8.250 -0.025 0.088 0.446 10 I N -0.432 120.132 120.570 -0.009 0.000 2.127 10 I HA -0.432 3.721 4.170 -0.029 0.000 0.241 10 I C 2.049 178.184 176.117 0.031 0.000 1.075 10 I CA 3.654 64.951 61.300 -0.005 0.000 1.334 10 I CB -0.896 37.099 38.000 -0.009 0.000 1.040 10 I HN 0.127 8.215 8.210 -0.013 0.114 0.405 11 I N -3.818 116.780 120.570 0.048 0.000 2.394 11 I HA -0.501 3.693 4.170 0.042 0.000 0.251 11 I C 1.267 177.442 176.117 0.096 0.000 1.136 11 I CA 3.798 65.131 61.300 0.056 0.000 1.425 11 I CB -0.614 37.410 38.000 0.041 0.000 1.079 11 I HN -0.430 7.804 8.210 0.040 0.000 0.425 12 H N 2.110 121.177 119.070 -0.004 0.000 2.290 12 H HA -0.406 4.157 4.556 0.012 0.000 0.298 12 H C 2.158 177.494 175.328 0.013 0.000 1.087 12 H CA 3.855 59.906 56.048 0.004 0.000 1.291 12 H CB 0.542 30.302 29.762 -0.003 0.000 1.369 12 H HN -0.199 8.096 8.280 0.188 0.098 0.492 13 I N -0.960 119.811 120.570 0.334 0.000 2.074 13 I HA -0.644 3.709 4.170 0.304 0.000 0.238 13 I C 2.137 178.360 176.117 0.176 0.000 1.037 13 I CA 4.302 65.714 61.300 0.187 0.000 1.301 13 I CB -0.905 37.050 38.000 -0.075 0.000 1.016 13 I HN 0.523 8.743 8.210 0.202 0.111 0.400 14 I N -0.743 119.893 120.570 0.110 0.000 2.194 14 I HA -0.522 3.728 4.170 0.133 0.000 0.246 14 I C 2.652 178.819 176.117 0.083 0.000 1.093 14 I CA 2.436 63.796 61.300 0.100 0.000 1.355 14 I CB -1.981 36.055 38.000 0.060 0.000 1.046 14 I HN -0.572 7.685 8.210 0.078 0.000 0.413 15 K N -3.476 116.951 120.400 0.045 0.000 2.439 15 K HA -0.212 4.107 4.320 -0.001 0.000 0.197 15 K C 1.133 177.708 176.600 -0.041 0.000 1.041 15 K CA 2.157 58.435 56.287 -0.015 0.000 0.970 15 K CB -0.046 32.423 32.500 -0.053 0.000 0.773 15 K HN -0.028 8.070 8.250 0.052 0.183 0.479 16 K N -3.123 117.295 120.400 0.030 0.000 2.367 16 K HA 0.053 4.365 4.320 -0.014 0.000 0.198 16 K C 0.752 177.490 176.600 0.230 0.000 1.132 16 K CA 0.545 56.879 56.287 0.080 0.000 0.941 16 K CB 1.588 34.152 32.500 0.107 0.000 1.052 16 K HN -0.152 7.940 8.250 0.111 0.224 0.507 17 Y N -1.617 118.703 120.300 0.034 0.000 2.468 17 Y HA 0.134 4.699 4.550 0.026 0.000 0.268 17 Y C 0.485 176.393 175.900 0.014 0.000 1.177 17 Y CA -0.161 57.956 58.100 0.029 0.000 1.265 17 Y CB 0.708 39.193 38.460 0.040 0.000 1.103 17 Y HN 0.803 9.101 8.280 0.355 0.195 0.522 18 G N 0.000 108.871 108.800 0.118 0.000 0.000 18 G HA2 0.000 nan 3.960 nan 0.000 0.000 18 G HA3 0.000 3.943 3.960 0.036 0.038 0.000 18 G CA 0.000 45.136 45.100 0.059 0.000 0.000 18 G HN 0.000 8.244 8.290 0.117 0.116 0.000