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 2l34_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSTVSPGVLA GIVVGDLVLT VLIALAVYFL GRL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 S N -0.191 115.509 115.700 -0.000 0.000 2.703 2 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 2 S C 0.568 175.167 174.600 -0.000 0.000 1.178 2 S CA -0.279 57.921 58.200 -0.000 0.000 0.838 2 S CB 0.706 63.906 63.200 -0.000 0.000 1.178 2 S HN 0.157 8.467 8.310 -0.000 0.000 0.494 3 T N 2.190 116.744 114.554 -0.000 0.000 2.612 3 T HA -0.052 4.297 4.350 -0.001 0.000 0.259 3 T C 1.392 176.092 174.700 -0.001 0.000 1.065 3 T CA 1.762 63.861 62.100 -0.001 0.000 1.167 3 T CB 0.220 69.088 68.868 -0.000 0.000 0.863 3 T HN 0.206 8.445 8.240 -0.000 0.000 0.407 4 V N -1.924 117.990 119.914 -0.000 0.000 0.643 4 V HA -0.456 3.664 4.120 -0.000 0.000 0.092 4 V C -1.108 174.986 176.094 -0.001 0.000 1.388 4 V CA 1.856 64.156 62.300 -0.001 0.000 3.247 4 V CB -0.376 31.447 31.823 -0.001 0.000 0.496 4 V HN 0.300 8.490 8.190 -0.000 0.000 0.497 5 S N -2.805 112.895 115.700 -0.001 0.000 3.734 5 S HA -0.111 4.358 4.470 -0.001 0.000 0.531 5 S C -1.809 172.790 174.600 -0.001 0.000 0.757 5 S CA 0.422 58.622 58.200 -0.001 0.000 1.388 5 S CB -0.872 62.328 63.200 -0.001 0.000 0.878 5 S HN 0.184 8.467 8.310 -0.001 0.027 0.735 6 P HA 0.064 4.483 4.420 -0.001 0.000 0.256 6 P C 0.383 177.682 177.300 -0.001 0.000 1.335 6 P CA 0.161 63.261 63.100 -0.001 0.000 0.808 6 P CB 0.246 31.945 31.700 -0.001 0.000 1.305 7 G N 0.955 109.755 108.800 -0.001 0.000 2.414 7 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.215 7 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.215 7 G C 1.088 175.987 174.900 -0.001 0.000 1.188 7 G CA 1.452 46.552 45.100 -0.001 0.000 0.783 7 G HN 0.215 8.376 8.290 -0.001 0.129 0.537 8 V N 2.255 122.168 119.914 -0.001 0.000 2.392 8 V HA -0.426 3.693 4.120 -0.001 0.000 0.249 8 V C 1.039 177.132 176.094 -0.001 0.000 1.059 8 V CA 2.679 64.979 62.300 -0.001 0.000 1.051 8 V CB -0.012 31.810 31.823 -0.001 0.000 0.658 8 V HN -0.576 7.613 8.190 -0.001 0.000 0.455 9 L N -1.618 119.605 121.223 -0.001 0.000 1.990 9 L HA -0.397 3.942 4.340 -0.001 0.000 0.213 9 L C 2.062 178.931 176.870 -0.001 0.000 1.072 9 L CA 3.050 57.889 54.840 -0.001 0.000 0.755 9 L CB -1.597 40.462 42.059 -0.001 0.000 0.889 9 L HN -0.151 8.070 8.230 -0.001 0.009 0.432 10 A N -2.278 120.541 122.820 -0.001 0.000 1.940 10 A HA -0.328 3.991 4.320 -0.002 0.000 0.219 10 A C 2.265 179.848 177.584 -0.002 0.000 1.176 10 A CA 3.069 55.105 52.037 -0.002 0.000 0.631 10 A CB -0.834 18.165 19.000 -0.002 0.000 0.814 10 A HN -0.422 7.653 8.150 -0.001 0.074 0.446 11 G N -1.813 106.986 108.800 -0.002 0.000 2.422 11 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 11 G HA3 -0.310 3.664 3.960 -0.002 -0.015 0.218 11 G C 1.445 176.343 174.900 -0.002 0.000 1.146 11 G CA 1.960 47.059 45.100 -0.002 0.000 0.769 11 G HN -0.263 7.918 8.290 -0.002 0.108 0.547 12 I N 2.551 123.120 120.570 -0.002 0.000 2.252 12 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 12 I C 2.101 178.217 176.117 -0.001 0.000 1.102 12 I CA 1.642 62.941 61.300 -0.001 0.000 1.385 12 I CB -1.039 36.960 38.000 -0.001 0.000 1.064 12 I HN -0.192 7.885 8.210 -0.001 0.132 0.414 13 V N 0.037 119.950 119.914 -0.002 0.000 2.332 13 V HA -0.437 3.682 4.120 -0.001 0.000 0.248 13 V C 1.951 178.044 176.094 -0.002 0.000 1.055 13 V CA 4.393 66.692 62.300 -0.002 0.000 1.038 13 V CB -1.048 30.774 31.823 -0.002 0.000 0.651 13 V HN -0.402 7.787 8.190 -0.001 0.000 0.450 14 V N 0.670 120.583 119.914 -0.002 0.000 2.332 14 V HA -0.450 3.668 4.120 -0.003 0.000 0.248 14 V C 2.377 178.469 176.094 -0.003 0.000 1.055 14 V CA 4.324 66.622 62.300 -0.003 0.000 1.038 14 V CB -1.396 30.425 31.823 -0.003 0.000 0.651 14 V HN -0.275 7.912 8.190 -0.002 0.001 0.450 15 G N -1.489 107.310 108.800 -0.002 0.000 2.432 15 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.219 15 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.219 15 G C 0.719 175.619 174.900 -0.002 0.000 1.135 15 G CA 2.093 47.192 45.100 -0.002 0.000 0.767 15 G HN -0.152 8.044 8.290 -0.002 0.092 0.550 16 D N 2.521 122.920 120.400 -0.001 0.000 2.097 16 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 16 D C 2.091 178.390 176.300 -0.001 0.000 0.989 16 D CA 3.119 57.118 54.000 -0.001 0.000 0.827 16 D CB 0.109 40.908 40.800 -0.001 0.000 0.966 16 D HN -0.274 7.941 8.370 -0.002 0.154 0.456 17 L N -1.092 120.129 121.223 -0.003 0.000 2.083 17 L HA -0.294 4.043 4.340 -0.004 0.000 0.209 17 L C 2.113 178.981 176.870 -0.004 0.000 1.083 17 L CA 3.340 58.178 54.840 -0.004 0.000 0.752 17 L CB -0.338 41.718 42.059 -0.005 0.000 0.899 17 L HN -0.416 7.813 8.230 -0.003 0.000 0.433 18 V N -0.860 119.052 119.914 -0.003 0.000 2.343 18 V HA -0.512 3.606 4.120 -0.004 0.000 0.247 18 V C 2.356 178.450 176.094 -0.001 0.000 1.051 18 V CA 4.385 66.683 62.300 -0.003 0.000 1.036 18 V CB -0.729 31.091 31.823 -0.004 0.000 0.654 18 V HN -0.426 7.676 8.190 -0.003 0.086 0.451 19 L N -0.823 120.400 121.223 0.000 0.000 2.046 19 L HA -0.413 3.929 4.340 0.003 0.000 0.208 19 L C 2.301 179.174 176.870 0.005 0.000 1.077 19 L CA 3.542 58.383 54.840 0.003 0.000 0.747 19 L CB -0.514 41.547 42.059 0.003 0.000 0.896 19 L HN 0.190 8.331 8.230 -0.000 0.089 0.432 20 T N 1.613 116.169 114.554 0.003 0.000 2.652 20 T HA -0.393 3.961 4.350 0.007 0.000 0.267 20 T C 2.429 177.132 174.700 0.005 0.000 1.039 20 T CA 4.696 66.798 62.100 0.004 0.000 1.153 20 T CB -0.370 68.498 68.868 -0.001 0.000 0.863 20 T HN -0.240 8.000 8.240 0.001 0.000 0.428 21 V N 1.011 120.925 119.914 0.000 0.000 2.667 21 V HA -0.279 3.838 4.120 -0.004 0.000 0.252 21 V C 2.275 178.374 176.094 0.009 0.000 1.065 21 V CA 3.432 65.732 62.300 -0.001 0.000 1.083 21 V CB -0.822 30.997 31.823 -0.007 0.000 0.692 21 V HN -0.288 7.900 8.190 -0.002 0.000 0.468 22 L N 1.549 122.777 121.223 0.008 0.000 1.988 22 L HA -0.230 4.113 4.340 0.005 0.000 0.207 22 L C 2.014 178.898 176.870 0.023 0.000 1.071 22 L CA 3.491 58.336 54.840 0.009 0.000 0.744 22 L CB -0.184 41.877 42.059 0.003 0.000 0.893 22 L HN -0.161 7.963 8.230 0.005 0.109 0.433 23 I N -2.182 118.402 120.570 0.025 0.000 2.286 23 I HA -0.448 3.744 4.170 0.036 0.000 0.245 23 I C 1.859 178.010 176.117 0.057 0.000 1.104 23 I CA 2.520 63.841 61.300 0.036 0.000 1.397 23 I CB -1.772 36.245 38.000 0.029 0.000 1.072 23 I HN -0.162 8.059 8.210 0.018 0.000 0.417 24 A N 0.132 122.983 122.820 0.051 0.000 1.940 24 A HA -0.258 4.110 4.320 0.080 0.000 0.219 24 A C 2.138 179.794 177.584 0.121 0.000 1.176 24 A CA 3.259 55.337 52.037 0.069 0.000 0.631 24 A CB -0.913 18.104 19.000 0.029 0.000 0.814 24 A HN -0.143 8.027 8.150 0.034 0.000 0.446 25 L N -1.432 119.851 121.223 0.100 0.000 2.093 25 L HA -0.240 4.225 4.340 0.209 0.000 0.208 25 L C 1.709 178.700 176.870 0.202 0.000 1.085 25 L CA 2.270 57.202 54.840 0.153 0.000 0.755 25 L CB -0.656 41.450 42.059 0.079 0.000 0.904 25 L HN -0.368 7.787 8.230 0.062 0.112 0.435 26 A N -0.556 122.341 122.820 0.128 0.000 1.845 26 A HA -0.314 4.073 4.320 0.111 0.000 0.215 26 A C 2.024 179.708 177.584 0.165 0.000 1.195 26 A CA 3.338 55.448 52.037 0.122 0.000 0.616 26 A CB -0.835 18.206 19.000 0.068 0.000 0.832 26 A HN -0.288 7.807 8.150 0.091 0.109 0.443 27 V N -3.651 116.346 119.914 0.139 0.000 2.358 27 V HA -0.480 3.694 4.120 0.090 0.000 0.246 27 V C 1.434 177.611 176.094 0.139 0.000 1.047 27 V CA 3.727 66.099 62.300 0.119 0.000 1.035 27 V CB -0.324 31.557 31.823 0.097 0.000 0.658 27 V HN 0.001 8.263 8.190 0.121 0.000 0.452 28 Y N 1.157 121.504 120.300 0.078 0.000 2.145 28 Y HA -0.473 4.097 4.550 0.034 0.000 0.286 28 Y C 1.926 177.874 175.900 0.079 0.000 1.145 28 Y CA 3.439 61.578 58.100 0.066 0.000 1.148 28 Y CB 0.043 38.544 38.460 0.069 0.000 0.981 28 Y HN -0.279 8.184 8.280 0.306 0.000 0.507 29 F N -1.055 118.913 119.950 0.029 0.000 2.075 29 F HA -0.289 4.178 4.527 -0.099 0.000 0.297 29 F C -0.039 175.693 175.800 -0.112 0.000 1.113 29 F CA 2.699 60.669 58.000 -0.050 0.000 1.218 29 F CB 1.400 40.425 39.000 0.041 0.000 0.984 29 F HN -0.490 7.967 8.300 0.439 0.106 0.472 30 L N -2.596 118.691 121.223 0.105 0.000 2.434 30 L HA 0.117 4.383 4.340 -0.124 0.000 0.255 30 L C -1.791 175.118 176.870 0.064 0.000 1.248 30 L CA 0.330 55.171 54.840 0.002 0.000 0.870 30 L CB 1.760 43.842 42.059 0.038 0.000 1.029 30 L HN -0.511 7.869 8.230 0.251 0.000 0.514 31 G N 2.037 110.854 108.800 0.029 0.000 2.305 31 G HA2 -0.107 3.887 3.960 0.058 0.000 0.281 31 G HA3 -0.107 3.869 3.960 0.027 0.000 0.281 31 G C -0.214 174.700 174.900 0.024 0.000 1.085 31 G CA 0.177 45.299 45.100 0.037 0.000 1.211 31 G HN -0.145 8.141 8.290 -0.007 0.000 0.421 32 R N 3.773 124.294 120.500 0.034 0.000 3.110 32 R HA -0.300 4.053 4.340 0.021 0.000 0.347 32 R C 0.280 176.588 176.300 0.014 0.000 0.931 32 R CA -0.452 55.663 56.100 0.024 0.000 1.003 32 R CB -1.760 28.556 30.300 0.028 0.000 0.955 32 R HN 0.022 8.321 8.270 0.048 0.000 0.405 33 L N 0.000 121.226 121.223 0.005 0.000 2.949 33 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 33 L CA 0.000 54.841 54.840 0.002 0.000 0.813 33 L CB 0.000 42.061 42.059 0.003 0.000 0.961 33 L HN 0.000 8.231 8.230 0.002 0.000 0.502