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 2vk0_1_D DATA FIRST_RESID 3 DATA SEQUENCE NQHLCGSHLV EALYLVCGER GFFYTPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.497 175.510 -0.021 0.000 1.280 3 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 3 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 4 Q N 0.566 120.346 119.800 -0.033 0.000 3.042 4 Q HA 0.445 4.768 4.340 -0.027 0.000 0.293 4 Q C -0.409 175.514 176.000 -0.129 0.000 1.017 4 Q CA -0.332 55.468 55.803 -0.004 0.000 0.647 4 Q CB 1.292 30.082 28.738 0.086 0.000 3.832 4 Q HN 0.605 nan 8.270 nan 0.000 0.295 5 H N -0.605 118.451 119.070 -0.024 0.000 5.287 5 H HA 0.401 4.940 4.556 -0.028 0.000 0.095 5 H C -0.139 175.168 175.328 -0.035 0.000 1.316 5 H CA -0.231 55.791 56.048 -0.042 0.000 0.335 5 H CB 0.266 30.014 29.762 -0.024 0.000 1.679 5 H HN 0.230 nan 8.280 nan 0.000 0.137 6 L N 2.503 123.827 121.223 0.168 0.000 2.375 6 L HA 0.182 4.506 4.340 -0.027 0.000 0.276 6 L C -0.647 176.309 176.870 0.143 0.000 1.162 6 L CA -0.155 54.766 54.840 0.136 0.000 0.991 6 L CB -0.227 41.902 42.059 0.116 0.000 1.315 6 L HN 0.230 nan 8.230 nan 0.000 0.431 7 C N 2.296 121.697 119.300 0.168 0.000 2.417 7 C HA 0.758 5.201 4.460 -0.027 0.000 0.324 7 C C 1.351 176.439 174.990 0.163 0.000 1.240 7 C CA 0.022 59.133 59.018 0.154 0.000 1.632 7 C CB 0.712 28.526 27.740 0.124 0.000 2.241 7 C HN 1.074 nan 8.230 nan 0.000 0.499 8 G N 2.811 111.689 108.800 0.130 0.000 2.646 8 G HA2 -0.404 3.539 3.960 -0.027 0.000 0.324 8 G HA3 -0.404 3.539 3.960 -0.027 0.000 0.324 8 G C 1.552 176.443 174.900 -0.015 0.000 1.195 8 G CA 1.198 46.343 45.100 0.075 0.000 0.976 8 G HN 1.125 nan 8.290 nan 0.000 0.546 9 S N -0.302 115.332 115.700 -0.111 0.000 2.383 9 S HA -0.194 4.259 4.470 -0.027 0.000 0.229 9 S C 2.009 176.470 174.600 -0.231 0.000 1.030 9 S CA 2.100 60.164 58.200 -0.226 0.000 1.002 9 S CB -0.545 62.457 63.200 -0.331 0.000 0.829 9 S HN 0.664 nan 8.310 nan 0.000 0.467 10 H N 0.206 119.270 119.070 -0.010 0.000 2.462 10 H HA 0.037 4.577 4.556 -0.027 0.000 0.292 10 H C 2.115 177.445 175.328 0.003 0.000 1.049 10 H CA 1.291 57.339 56.048 -0.001 0.000 1.334 10 H CB -0.489 29.281 29.762 0.013 0.000 1.404 10 H HN 0.369 nan 8.280 nan 0.000 0.544 11 L N 1.555 122.848 121.223 0.117 0.000 2.017 11 L HA -0.144 4.179 4.340 -0.027 0.000 0.208 11 L C 2.604 179.477 176.870 0.005 0.000 1.073 11 L CA 1.397 56.292 54.840 0.091 0.000 0.745 11 L CB -0.777 41.383 42.059 0.169 0.000 0.894 11 L HN 0.156 nan 8.230 nan 0.000 0.432 12 V N -3.544 116.334 119.914 -0.060 0.000 2.626 12 V HA -0.153 3.951 4.120 -0.027 0.000 0.252 12 V C 2.144 178.184 176.094 -0.089 0.000 1.067 12 V CA 1.615 63.847 62.300 -0.113 0.000 1.081 12 V CB -0.919 30.816 31.823 -0.146 0.000 0.686 12 V HN 0.552 nan 8.190 nan 0.000 0.468 13 E N 1.173 121.348 120.200 -0.042 0.000 2.107 13 E HA -0.032 4.302 4.350 -0.027 0.000 0.191 13 E C 2.391 179.009 176.600 0.031 0.000 0.982 13 E CA 1.245 57.652 56.400 0.011 0.000 0.809 13 E CB -0.285 29.426 29.700 0.018 0.000 0.756 13 E HN 0.726 nan 8.360 nan 0.000 0.459 14 A N 1.024 123.842 122.820 -0.002 0.000 1.930 14 A HA -0.108 4.195 4.320 -0.027 0.000 0.217 14 A C 2.143 179.663 177.584 -0.107 0.000 1.175 14 A CA 0.781 52.808 52.037 -0.018 0.000 0.627 14 A CB -0.463 18.540 19.000 0.005 0.000 0.815 14 A HN 0.115 nan 8.150 nan 0.000 0.443 15 L N -2.104 118.969 121.223 -0.250 0.000 2.046 15 L HA -0.193 4.130 4.340 -0.027 0.000 0.208 15 L C 2.570 179.120 176.870 -0.533 0.000 1.077 15 L CA 1.811 56.326 54.840 -0.542 0.000 0.747 15 L CB -0.608 40.779 42.059 -1.120 0.000 0.896 15 L HN 0.601 nan 8.230 nan 0.000 0.432 16 Y N 0.338 120.353 120.300 -0.476 0.000 2.181 16 Y HA -0.309 4.236 4.550 -0.009 0.000 0.288 16 Y C 2.348 178.224 175.900 -0.041 0.000 1.146 16 Y CA 1.658 59.698 58.100 -0.099 0.000 1.164 16 Y CB -0.143 38.342 38.460 0.042 0.000 0.982 16 Y HN 0.058 nan 8.280 nan 0.000 0.515 17 L N -0.435 120.776 121.223 -0.020 0.000 1.989 17 L HA -0.170 4.154 4.340 -0.027 0.000 0.211 17 L C 2.280 179.077 176.870 -0.123 0.000 1.071 17 L CA 1.943 56.743 54.840 -0.066 0.000 0.749 17 L CB -1.140 40.929 42.059 0.017 0.000 0.890 17 L HN 0.152 nan 8.230 nan 0.000 0.431 18 V N -1.180 118.673 119.914 -0.103 0.000 2.343 18 V HA -0.321 3.783 4.120 -0.027 0.000 0.247 18 V C 2.428 178.472 176.094 -0.083 0.000 1.051 18 V CA 1.866 64.117 62.300 -0.082 0.000 1.036 18 V CB -0.641 31.141 31.823 -0.069 0.000 0.654 18 V HN 0.659 nan 8.190 nan 0.000 0.451 19 C N -1.390 117.850 119.300 -0.100 0.000 2.611 19 C HA 0.550 4.994 4.460 -0.027 0.000 0.283 19 C C 2.093 177.035 174.990 -0.079 0.000 1.340 19 C CA 0.274 59.275 59.018 -0.029 0.000 1.716 19 C CB -0.602 27.197 27.740 0.098 0.000 2.134 19 C HN 0.791 nan 8.230 nan 0.000 0.526 20 G N 0.934 109.605 108.800 -0.215 0.000 2.557 20 G HA2 -0.403 3.541 3.960 -0.027 0.000 0.292 20 G HA3 -0.403 3.541 3.960 -0.027 0.000 0.292 20 G C 0.747 175.564 174.900 -0.138 0.000 1.162 20 G CA 0.965 45.828 45.100 -0.394 0.000 0.964 20 G HN 0.396 nan 8.290 nan 0.000 0.541 21 E N 0.880 121.034 120.200 -0.077 0.000 2.274 21 E HA 0.083 4.416 4.350 -0.027 0.000 0.194 21 E C 2.637 179.255 176.600 0.030 0.000 0.996 21 E CA 1.496 57.896 56.400 -0.000 0.000 0.840 21 E CB -0.194 29.506 29.700 -0.001 0.000 0.772 21 E HN 0.536 nan 8.360 nan 0.000 0.491 22 R N -0.342 120.176 120.500 0.030 0.000 2.091 22 R HA 0.006 4.329 4.340 -0.027 0.000 0.238 22 R C 1.055 177.416 176.300 0.101 0.000 1.136 22 R CA 0.906 57.041 56.100 0.058 0.000 0.959 22 R CB -0.506 29.828 30.300 0.056 0.000 0.856 22 R HN 0.263 nan 8.270 nan 0.000 0.437 23 G N -0.119 108.771 108.800 0.150 0.000 2.757 23 G HA2 -0.145 3.799 3.960 -0.027 0.000 0.638 23 G HA3 -0.145 3.799 3.960 -0.027 0.000 0.638 23 G C -0.570 174.536 174.900 0.343 0.000 1.344 23 G CA -0.284 44.932 45.100 0.193 0.000 0.855 23 G HN 0.356 nan 8.290 nan 0.000 0.537 24 F N -2.875 117.178 119.950 0.172 0.000 2.741 24 F HA 0.808 5.316 4.527 -0.033 0.000 0.311 24 F C -1.196 174.799 175.800 0.326 0.000 1.149 24 F CA -2.246 55.896 58.000 0.236 0.000 0.930 24 F CB 0.866 39.968 39.000 0.171 0.000 1.312 24 F HN 0.581 nan 8.300 nan 0.000 0.450 25 F N 1.757 121.841 119.950 0.222 0.000 2.443 25 F HA 0.528 5.040 4.527 -0.026 0.000 0.335 25 F C -1.120 174.883 175.800 0.338 0.000 1.104 25 F CA -1.045 57.042 58.000 0.146 0.000 1.013 25 F CB 1.821 40.873 39.000 0.087 0.000 1.136 25 F HN 0.636 nan 8.300 nan 0.000 0.470 26 Y N 2.319 122.749 120.300 0.216 0.000 2.326 26 Y HA 0.505 5.046 4.550 -0.014 0.000 0.331 26 Y C -1.083 174.895 175.900 0.130 0.000 0.962 26 Y CA -0.542 57.691 58.100 0.222 0.000 1.167 26 Y CB 1.508 40.115 38.460 0.245 0.000 1.148 26 Y HN 0.495 nan 8.280 nan 0.000 0.463 27 T N 7.817 122.176 114.554 -0.325 0.000 3.186 27 T HA 0.332 4.665 4.350 -0.027 0.000 0.320 27 T C -2.467 172.032 174.700 -0.335 0.000 0.955 27 T CA -0.959 60.988 62.100 -0.255 0.000 1.030 27 T CB 0.992 69.844 68.868 -0.026 0.000 1.013 27 T HN 0.451 nan 8.240 nan 0.000 0.454 28 P HA 0.369 nan 4.420 nan 0.000 0.274 28 P C 0.112 177.353 177.300 -0.098 0.000 1.260 28 P CA -0.897 62.072 63.100 -0.218 0.000 0.793 28 P CB 0.773 32.388 31.700 -0.141 0.000 1.048 29 K N 0.000 120.366 120.400 -0.057 0.000 2.780 29 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 29 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 29 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543