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 1ckk_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKLIPSWTTV ILVKSMLRKR SFGNPF 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 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 K N 1.886 122.284 120.400 -0.003 0.000 2.246 2 K HA 0.846 5.165 4.320 -0.001 0.000 0.239 2 K C -2.129 174.467 176.600 -0.007 0.000 1.089 2 K CA -0.779 55.506 56.287 -0.004 0.000 0.892 2 K CB 1.982 34.479 32.500 -0.005 0.000 1.334 2 K HN 0.337 8.585 8.250 -0.005 0.000 0.507 3 L N 2.070 123.287 121.223 -0.010 0.000 2.435 3 L HA 0.241 4.572 4.340 -0.015 0.000 0.259 3 L C -1.815 175.040 176.870 -0.025 0.000 1.563 3 L CA 0.194 55.025 54.840 -0.014 0.000 0.789 3 L CB 0.102 42.156 42.059 -0.009 0.000 0.989 3 L HN 0.229 8.454 8.230 -0.009 0.000 0.522 4 I N -0.460 120.092 120.570 -0.030 0.000 9.048 4 I HA -0.213 3.930 4.170 -0.045 0.000 0.126 4 I C -2.076 174.011 176.117 -0.049 0.000 1.834 4 I CA -0.268 61.004 61.300 -0.047 0.000 2.085 4 I CB 0.448 38.411 38.000 -0.062 0.000 3.888 4 I HN -0.164 8.031 8.210 -0.025 0.000 0.184 5 P HA 0.120 4.525 4.420 -0.025 0.000 0.276 5 P C -1.267 175.985 177.300 -0.081 0.000 1.235 5 P CA -0.183 62.886 63.100 -0.051 0.000 0.772 5 P CB 0.414 32.084 31.700 -0.050 0.000 0.871 6 S N 3.187 118.867 115.700 -0.032 0.000 2.618 6 S HA -0.143 4.286 4.470 -0.069 0.000 0.254 6 S C 1.055 175.644 174.600 -0.019 0.000 1.284 6 S CA -0.093 58.095 58.200 -0.020 0.000 0.975 6 S CB 0.945 64.184 63.200 0.065 0.000 1.022 6 S HN -0.296 8.013 8.310 -0.002 0.000 0.571 7 W N 0.201 121.517 121.300 0.026 0.000 2.417 7 W HA -0.164 4.510 4.660 0.024 0.000 0.322 7 W C 1.981 178.526 176.519 0.044 0.000 1.166 7 W CA 3.171 60.532 57.345 0.028 0.000 1.296 7 W CB -0.396 29.076 29.460 0.019 0.000 1.198 7 W HN 0.305 8.655 8.180 0.282 0.000 0.457 8 T N -3.879 110.905 114.554 0.382 0.000 2.792 8 T HA -0.390 4.113 4.350 0.255 0.000 0.268 8 T C 1.711 176.557 174.700 0.244 0.000 1.059 8 T CA 3.767 66.030 62.100 0.270 0.000 1.136 8 T CB -1.069 67.929 68.868 0.217 0.000 0.846 8 T HN -0.168 8.308 8.240 0.393 0.000 0.489 9 T N 3.822 118.487 114.554 0.184 0.000 2.614 9 T HA -0.336 4.079 4.350 0.108 0.000 0.263 9 T C 2.269 177.031 174.700 0.104 0.000 1.055 9 T CA 4.755 66.923 62.100 0.115 0.000 1.162 9 T CB -0.494 68.412 68.868 0.064 0.000 0.863 9 T HN -0.614 7.692 8.240 0.187 0.047 0.414 10 V N 0.580 120.544 119.914 0.085 0.000 2.546 10 V HA -0.394 3.747 4.120 0.035 0.000 0.254 10 V C 1.171 177.337 176.094 0.119 0.000 1.076 10 V CA 3.205 65.545 62.300 0.067 0.000 1.087 10 V CB -1.310 30.526 31.823 0.021 0.000 0.674 10 V HN -0.490 7.740 8.190 0.066 0.000 0.470 11 I N -1.829 118.852 120.570 0.186 0.000 2.761 11 I HA -0.236 4.038 4.170 0.174 0.000 0.261 11 I C 1.959 178.203 176.117 0.212 0.000 1.198 11 I CA 0.824 62.249 61.300 0.208 0.000 1.482 11 I CB -1.817 36.333 38.000 0.250 0.000 1.100 11 I HN -0.570 7.633 8.210 0.216 0.137 0.445 12 L N 0.721 122.050 121.223 0.176 0.000 2.027 12 L HA -0.325 4.023 4.340 0.014 0.000 0.206 12 L C 2.188 179.061 176.870 0.004 0.000 1.074 12 L CA 3.611 58.486 54.840 0.058 0.000 0.745 12 L CB -0.154 41.922 42.059 0.028 0.000 0.898 12 L HN 0.156 8.311 8.230 0.172 0.179 0.433 13 V N -2.149 117.779 119.914 0.023 0.000 2.358 13 V HA -0.484 3.629 4.120 -0.012 0.000 0.246 13 V C 1.857 177.948 176.094 -0.004 0.000 1.047 13 V CA 3.474 65.775 62.300 0.002 0.000 1.035 13 V CB -1.015 30.816 31.823 0.014 0.000 0.658 13 V HN -0.428 7.789 8.190 0.044 0.000 0.452 14 K N -0.760 119.656 120.400 0.026 0.000 2.026 14 K HA -0.265 4.058 4.320 0.006 0.000 0.208 14 K C 2.979 179.588 176.600 0.015 0.000 1.048 14 K CA 2.720 59.021 56.287 0.024 0.000 0.929 14 K CB -0.582 31.951 32.500 0.054 0.000 0.713 14 K HN -0.715 7.564 8.250 0.049 0.000 0.439 15 S N -0.130 115.597 115.700 0.046 0.000 2.383 15 S HA -0.232 4.273 4.470 0.059 0.000 0.229 15 S C 1.763 176.338 174.600 -0.041 0.000 1.030 15 S CA 2.656 60.884 58.200 0.046 0.000 1.002 15 S CB -0.527 62.756 63.200 0.139 0.000 0.829 15 S HN -0.003 8.245 8.310 0.077 0.108 0.467 16 M N -1.661 117.884 119.600 -0.091 0.000 2.213 16 M HA -0.224 4.119 4.480 -0.229 0.000 0.263 16 M C 1.247 177.413 176.300 -0.222 0.000 1.062 16 M CA 1.434 56.613 55.300 -0.201 0.000 1.105 16 M CB -0.226 32.254 32.600 -0.201 0.000 1.385 16 M HN -0.511 7.641 8.290 -0.064 0.100 0.417 17 L N -2.129 119.013 121.223 -0.134 0.000 2.697 17 L HA -0.125 4.128 4.340 -0.146 0.000 0.239 17 L C -0.867 175.952 176.870 -0.085 0.000 1.430 17 L CA 0.119 54.892 54.840 -0.111 0.000 1.193 17 L CB -2.739 39.284 42.059 -0.060 0.000 1.516 17 L HN -0.316 7.728 8.230 -0.090 0.132 0.439 18 R N 0.876 121.311 120.500 -0.108 0.000 2.009 18 R HA -0.125 4.190 4.340 -0.041 0.000 0.213 18 R C 1.083 177.348 176.300 -0.059 0.000 1.297 18 R CA 2.162 58.222 56.100 -0.066 0.000 1.008 18 R CB 0.708 30.968 30.300 -0.067 0.000 0.852 18 R HN 0.232 8.314 8.270 -0.162 0.091 0.475 19 K N -3.047 117.312 120.400 -0.068 0.000 2.804 19 K HA 0.063 4.360 4.320 -0.038 0.000 0.248 19 K C 0.428 176.997 176.600 -0.052 0.000 1.516 19 K CA 0.190 56.449 56.287 -0.046 0.000 0.881 19 K CB 0.949 33.432 32.500 -0.028 0.000 1.964 19 K HN 0.223 8.422 8.250 -0.086 0.000 0.358 20 R N -0.236 120.238 120.500 -0.042 0.000 2.563 20 R HA 0.148 4.470 4.340 -0.031 0.000 0.443 20 R C -0.921 175.378 176.300 -0.002 0.000 0.956 20 R CA -0.083 56.004 56.100 -0.022 0.000 1.141 20 R CB 0.435 30.736 30.300 0.002 0.000 1.553 20 R HN -0.034 8.215 8.270 -0.035 0.000 0.577 21 S N 0.131 115.808 115.700 -0.038 0.000 2.766 21 S HA 0.298 4.816 4.470 0.080 0.000 0.307 21 S C -0.965 173.614 174.600 -0.035 0.000 1.121 21 S CA -0.554 57.656 58.200 0.016 0.000 0.980 21 S CB 1.415 64.619 63.200 0.007 0.000 1.159 21 S HN -0.373 7.890 8.310 -0.079 0.000 0.546 22 F N 0.350 120.291 119.950 -0.014 0.000 2.588 22 F HA 0.057 4.568 4.527 -0.026 0.000 0.310 22 F C 0.020 175.800 175.800 -0.033 0.000 1.082 22 F CA -0.284 57.702 58.000 -0.024 0.000 0.929 22 F CB 3.156 42.144 39.000 -0.021 0.000 1.254 22 F HN -0.044 8.370 8.300 0.190 0.000 0.455 23 G N 3.099 112.026 108.800 0.211 0.000 2.697 23 G HA2 -0.286 3.722 3.960 0.081 0.000 0.686 23 G HA3 -0.286 3.724 3.960 0.084 0.000 0.686 23 G C -2.677 172.207 174.900 -0.026 0.000 1.179 23 G CA -0.670 44.480 45.100 0.083 0.000 0.765 23 G HN 0.095 8.514 8.290 0.216 0.000 0.649 24 N N 1.664 120.302 118.700 -0.103 0.000 2.342 24 N HA 0.350 5.043 4.740 -0.079 0.000 0.293 24 N C -0.700 174.774 175.510 -0.061 0.000 1.026 24 N CA -1.459 51.495 53.050 -0.160 0.000 0.857 24 N CB 0.676 38.858 38.487 -0.509 0.000 1.256 24 N HN 0.014 8.326 8.380 -0.113 0.000 0.484 25 P HA -0.074 4.393 4.420 0.079 0.000 0.217 25 P C -0.478 176.976 177.300 0.257 0.000 1.154 25 P CA 0.526 63.699 63.100 0.121 0.000 0.841 25 P CB 0.239 32.004 31.700 0.109 0.000 0.788 26 F N 0.000 119.957 119.950 0.011 0.000 2.286 26 F HA 0.000 4.532 4.527 0.008 0.000 0.279 26 F CA 0.000 58.006 58.000 0.011 0.000 1.383 26 F CB 0.000 39.009 39.000 0.016 0.000 1.145 26 F HN 0.000 8.629 8.300 0.549 0.000 0.574