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 1z2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLKGFRLVLF VKRYVRKMRK LKL 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 S HA 0.000 4.479 4.470 0.016 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.216 63.200 0.026 0.000 0.593 2 L N 4.563 125.799 121.223 0.022 0.000 2.583 2 L HA 0.016 4.368 4.340 0.019 0.000 0.239 2 L C -1.125 175.763 176.870 0.030 0.000 1.347 2 L CA -0.072 54.781 54.840 0.022 0.000 1.246 2 L CB -1.042 41.028 42.059 0.018 0.000 1.496 2 L HN 0.452 8.694 8.230 0.021 0.000 0.413 3 K N -0.481 119.939 120.400 0.034 0.000 1.135 3 K HA -0.355 3.990 4.320 0.043 0.000 0.764 3 K C -1.056 175.583 176.600 0.065 0.000 1.864 3 K CA 1.032 57.346 56.287 0.045 0.000 1.361 3 K CB 0.246 32.769 32.500 0.039 0.000 2.469 3 K HN 0.011 8.219 8.250 0.029 0.060 0.418 4 G N -2.452 106.407 108.800 0.098 0.000 2.327 4 G HA2 -0.174 3.877 3.960 0.152 0.000 0.234 4 G HA3 -0.174 3.849 3.960 0.106 0.000 0.234 4 G C -1.894 173.156 174.900 0.250 0.000 1.884 4 G CA -0.543 44.643 45.100 0.144 0.000 1.132 4 G HN -0.002 8.345 8.290 0.095 0.000 0.633 5 F N -0.783 119.171 119.950 0.008 0.000 1.824 5 F HA -0.437 4.088 4.527 -0.003 0.000 0.230 5 F C -1.030 174.777 175.800 0.012 0.000 0.130 5 F CA 1.100 59.102 58.000 0.003 0.000 0.676 5 F CB 0.583 39.584 39.000 0.001 0.000 2.973 5 F HN -0.433 8.042 8.300 0.292 0.000 0.479 6 R N -1.582 118.960 120.500 0.070 0.000 2.254 6 R HA 0.093 4.477 4.340 0.074 0.000 0.193 6 R C 1.742 178.132 176.300 0.150 0.000 0.929 6 R CA 0.765 56.899 56.100 0.057 0.000 1.038 6 R CB 0.436 30.696 30.300 -0.066 0.000 1.009 6 R HN 0.099 8.322 8.270 -0.077 0.000 0.512 7 L N -0.071 121.288 121.223 0.227 0.000 2.012 7 L HA -0.338 4.090 4.340 0.147 0.000 0.210 7 L C 1.336 178.345 176.870 0.231 0.000 1.073 7 L CA 3.213 58.181 54.840 0.213 0.000 0.748 7 L CB -0.259 41.931 42.059 0.218 0.000 0.891 7 L HN -0.200 8.262 8.230 0.387 0.000 0.431 8 V N -3.078 116.953 119.914 0.196 0.000 2.867 8 V HA -0.354 3.846 4.120 0.135 0.000 0.260 8 V C 1.678 177.859 176.094 0.145 0.000 1.099 8 V CA 3.358 65.746 62.300 0.147 0.000 1.122 8 V CB -0.688 31.203 31.823 0.113 0.000 0.708 8 V HN -0.157 8.167 8.190 0.223 0.000 0.490 9 L N -2.334 118.997 121.223 0.179 0.000 2.416 9 L HA -0.156 4.250 4.340 0.109 0.000 0.216 9 L C 0.394 177.402 176.870 0.231 0.000 1.098 9 L CA 1.395 56.334 54.840 0.164 0.000 0.840 9 L CB 0.142 42.288 42.059 0.144 0.000 0.981 9 L HN -0.303 7.909 8.230 0.199 0.138 0.462 10 F N -2.122 117.875 119.950 0.080 0.000 2.456 10 F HA -0.177 4.400 4.527 0.083 0.000 0.298 10 F C 1.475 177.370 175.800 0.158 0.000 1.104 10 F CA 2.377 60.437 58.000 0.100 0.000 1.435 10 F CB 0.675 39.734 39.000 0.099 0.000 1.078 10 F HN -0.659 7.747 8.300 0.413 0.143 0.546 11 V N 0.285 120.365 119.914 0.276 0.000 2.407 11 V HA -0.324 4.109 4.120 0.520 0.000 0.245 11 V C 1.120 177.193 176.094 -0.036 0.000 1.041 11 V CA 3.445 65.900 62.300 0.259 0.000 1.040 11 V CB -0.121 31.834 31.823 0.219 0.000 0.671 11 V HN -0.395 7.927 8.190 0.262 0.026 0.455 12 K N -1.396 118.983 120.400 -0.036 0.000 2.525 12 K HA -0.193 3.995 4.320 -0.220 0.000 0.192 12 K C 2.119 178.637 176.600 -0.136 0.000 1.029 12 K CA 1.926 58.139 56.287 -0.123 0.000 1.029 12 K CB -0.493 31.977 32.500 -0.050 0.000 0.814 12 K HN -0.851 7.426 8.250 0.044 0.000 0.503 13 R N -1.780 118.661 120.500 -0.098 0.000 2.090 13 R HA -0.110 4.177 4.340 -0.088 0.000 0.219 13 R C 2.393 178.626 176.300 -0.112 0.000 1.100 13 R CA 2.026 58.061 56.100 -0.108 0.000 0.991 13 R CB -0.518 29.686 30.300 -0.161 0.000 0.893 13 R HN -0.165 7.957 8.270 -0.038 0.125 0.443 14 Y N -1.260 118.959 120.300 -0.134 0.000 2.457 14 Y HA -0.027 4.449 4.550 -0.123 0.000 0.292 14 Y C 1.206 177.070 175.900 -0.060 0.000 1.125 14 Y CA 1.998 60.032 58.100 -0.110 0.000 1.254 14 Y CB -0.178 38.218 38.460 -0.108 0.000 1.012 14 Y HN -0.684 7.618 8.280 0.038 0.000 0.555 15 V N -0.526 118.841 119.914 -0.912 0.000 3.052 15 V HA -0.212 3.522 4.120 -0.643 0.000 0.254 15 V C 1.483 177.398 176.094 -0.299 0.000 1.100 15 V CA 1.831 63.683 62.300 -0.747 0.000 1.112 15 V CB -0.809 30.506 31.823 -0.848 0.000 0.738 15 V HN -0.479 7.179 8.190 -0.846 0.025 0.469 16 R N 0.002 120.367 120.500 -0.225 0.000 2.210 16 R HA -0.128 4.143 4.340 -0.115 0.000 0.203 16 R C 1.705 177.957 176.300 -0.081 0.000 1.010 16 R CA 2.708 58.734 56.100 -0.124 0.000 1.008 16 R CB -0.148 30.094 30.300 -0.097 0.000 0.923 16 R HN -0.651 7.342 8.270 -0.249 0.127 0.469 17 K N -1.128 119.228 120.400 -0.073 0.000 2.314 17 K HA -0.082 4.217 4.320 -0.034 0.000 0.198 17 K C 1.137 177.727 176.600 -0.018 0.000 1.045 17 K CA 2.077 58.343 56.287 -0.035 0.000 0.988 17 K CB -0.216 32.269 32.500 -0.024 0.000 0.783 17 K HN -0.526 7.542 8.250 -0.095 0.124 0.484 18 M N -0.701 118.887 119.600 -0.020 0.000 2.098 18 M HA -0.304 4.188 4.480 0.020 0.000 0.262 18 M C 1.968 178.261 176.300 -0.012 0.000 1.072 18 M CA 2.596 57.897 55.300 0.003 0.000 1.133 18 M CB -0.003 32.608 32.600 0.019 0.000 1.344 18 M HN -0.670 7.457 8.290 -0.052 0.132 0.414 19 R N -2.871 117.610 120.500 -0.031 0.000 2.112 19 R HA -0.299 4.028 4.340 -0.021 0.000 0.242 19 R C 1.191 177.480 176.300 -0.018 0.000 1.137 19 R CA 1.539 57.623 56.100 -0.027 0.000 0.944 19 R CB -0.100 30.178 30.300 -0.037 0.000 0.857 19 R HN -0.563 7.676 8.270 -0.052 0.000 0.435 20 K N -2.000 118.389 120.400 -0.019 0.000 2.690 20 K HA 0.109 4.423 4.320 -0.010 0.000 0.243 20 K C -1.563 175.030 176.600 -0.013 0.000 0.982 20 K CA -1.369 54.909 56.287 -0.014 0.000 0.955 20 K CB 1.105 33.596 32.500 -0.014 0.000 1.185 20 K HN -0.552 7.683 8.250 -0.025 0.000 0.467 21 L N 6.837 128.055 121.223 -0.008 0.000 2.530 21 L HA -0.095 4.371 4.340 -0.008 -0.131 0.273 21 L C 0.655 177.520 176.870 -0.007 0.000 1.141 21 L CA 0.010 54.846 54.840 -0.006 0.000 0.905 21 L CB -0.623 41.435 42.059 -0.002 0.000 1.202 21 L HN 0.438 8.664 8.230 -0.005 0.000 0.473 22 K N 4.656 125.051 120.400 -0.009 0.000 2.001 22 K HA -0.167 4.148 4.320 -0.008 0.000 0.221 22 K C -0.129 176.468 176.600 -0.006 0.000 0.991 22 K CA 1.715 57.997 56.287 -0.008 0.000 1.047 22 K CB 0.497 32.991 32.500 -0.010 0.000 0.867 22 K HN 0.195 8.438 8.250 -0.011 0.000 0.469 23 L N 0.000 121.220 121.223 -0.005 0.000 2.949 23 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 23 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 23 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 23 L HN 0.000 8.226 8.230 -0.006 0.000 0.502