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_B DATA FIRST_RESID 3 DATA SEQUENCE NQHLCGSHLV EALYLVCGER GFFYTPKT 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 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.050 53.050 0.000 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 Q N 0.140 119.946 119.800 0.010 0.000 2.327 4 Q HA 0.173 4.472 4.340 -0.069 0.000 0.265 4 Q C -1.882 174.150 176.000 0.053 0.000 0.993 4 Q CA -0.695 55.116 55.803 0.013 0.000 0.885 4 Q CB 0.967 29.692 28.738 -0.021 0.000 1.379 4 Q HN 0.356 nan 8.270 nan 0.000 0.408 5 H N 5.882 124.936 119.070 -0.027 0.000 2.864 5 H HA 0.391 4.913 4.556 -0.057 0.000 0.281 5 H C -1.441 173.868 175.328 -0.030 0.000 1.093 5 H CA -0.017 56.017 56.048 -0.023 0.000 1.453 5 H CB 0.388 30.136 29.762 -0.023 0.000 1.462 5 H HN 0.497 nan 8.280 nan 0.000 0.480 6 L N 6.381 127.588 121.223 -0.026 0.000 2.439 6 L HA 0.334 4.633 4.340 -0.069 0.000 0.270 6 L C -1.009 175.869 176.870 0.015 0.000 0.972 6 L CA -0.613 54.174 54.840 -0.089 0.000 0.836 6 L CB 1.785 43.819 42.059 -0.041 0.000 1.255 6 L HN 0.672 nan 8.230 nan 0.000 0.404 7 C N 1.659 120.964 119.300 0.007 0.000 2.802 7 C HA 0.904 5.323 4.460 -0.069 0.000 0.307 7 C C 1.143 176.170 174.990 0.062 0.000 1.222 7 C CA 0.100 59.164 59.018 0.077 0.000 1.580 7 C CB 1.095 28.910 27.740 0.124 0.000 2.119 7 C HN 1.113 nan 8.230 nan 0.000 0.479 8 G N 2.487 111.321 108.800 0.057 0.000 2.596 8 G HA2 -0.336 3.582 3.960 -0.069 0.000 0.304 8 G HA3 -0.336 3.582 3.960 -0.069 0.000 0.304 8 G C 1.242 176.059 174.900 -0.139 0.000 1.189 8 G CA 1.263 46.366 45.100 0.005 0.000 0.986 8 G HN 1.595 nan 8.290 nan 0.000 0.548 9 S N -0.680 114.927 115.700 -0.155 0.000 2.453 9 S HA -0.015 4.413 4.470 -0.069 0.000 0.231 9 S C 1.767 176.192 174.600 -0.291 0.000 1.005 9 S CA 1.744 59.794 58.200 -0.249 0.000 0.949 9 S CB -0.380 62.657 63.200 -0.272 0.000 0.774 9 S HN 0.713 nan 8.310 nan 0.000 0.510 10 H N 0.836 119.832 119.070 -0.122 0.000 2.363 10 H HA 0.120 4.653 4.556 -0.038 0.000 0.301 10 H C 2.179 177.420 175.328 -0.146 0.000 1.074 10 H CA 1.378 57.354 56.048 -0.121 0.000 1.354 10 H CB -0.460 29.231 29.762 -0.118 0.000 1.397 10 H HN 0.353 nan 8.280 nan 0.000 0.516 11 L N 0.817 122.012 121.223 -0.047 0.000 2.012 11 L HA -0.137 4.162 4.340 -0.069 0.000 0.210 11 L C 2.398 179.125 176.870 -0.239 0.000 1.073 11 L CA 1.184 55.951 54.840 -0.121 0.000 0.748 11 L CB -0.787 41.213 42.059 -0.099 0.000 0.891 11 L HN -0.053 nan 8.230 nan 0.000 0.431 12 V N -0.250 119.465 119.914 -0.332 0.000 2.343 12 V HA -0.280 3.799 4.120 -0.069 0.000 0.247 12 V C 2.531 178.461 176.094 -0.272 0.000 1.051 12 V CA 2.024 64.104 62.300 -0.367 0.000 1.036 12 V CB -0.594 31.032 31.823 -0.328 0.000 0.654 12 V HN 0.513 nan 8.190 nan 0.000 0.451 13 E N 0.044 120.143 120.200 -0.169 0.000 2.110 13 E HA -0.190 4.118 4.350 -0.069 0.000 0.193 13 E C 2.320 178.890 176.600 -0.049 0.000 0.988 13 E CA 1.230 57.586 56.400 -0.073 0.000 0.804 13 E CB -0.284 29.378 29.700 -0.063 0.000 0.745 13 E HN 0.614 nan 8.360 nan 0.000 0.458 14 A N 1.222 123.978 122.820 -0.107 0.000 1.902 14 A HA -0.155 4.124 4.320 -0.069 0.000 0.217 14 A C 2.180 179.642 177.584 -0.203 0.000 1.181 14 A CA 0.967 52.935 52.037 -0.115 0.000 0.623 14 A CB -0.592 18.346 19.000 -0.102 0.000 0.818 14 A HN 0.138 nan 8.150 nan 0.000 0.443 15 L N -1.982 119.023 121.223 -0.363 0.000 2.046 15 L HA -0.204 4.095 4.340 -0.069 0.000 0.208 15 L C 2.606 179.100 176.870 -0.627 0.000 1.077 15 L CA 1.872 56.352 54.840 -0.599 0.000 0.747 15 L CB -0.604 40.839 42.059 -1.027 0.000 0.896 15 L HN 0.642 nan 8.230 nan 0.000 0.432 16 Y N 0.308 120.209 120.300 -0.664 0.000 2.128 16 Y HA -0.295 4.217 4.550 -0.062 0.000 0.284 16 Y C 2.275 178.117 175.900 -0.096 0.000 1.154 16 Y CA 1.529 59.501 58.100 -0.214 0.000 1.149 16 Y CB -0.168 38.274 38.460 -0.029 0.000 0.976 16 Y HN -0.025 nan 8.280 nan 0.000 0.505 17 L N -0.122 120.991 121.223 -0.182 0.000 2.017 17 L HA -0.164 4.134 4.340 -0.069 0.000 0.208 17 L C 2.789 179.535 176.870 -0.206 0.000 1.073 17 L CA 1.975 56.687 54.840 -0.214 0.000 0.745 17 L CB -1.402 40.616 42.059 -0.068 0.000 0.894 17 L HN 0.422 nan 8.230 nan 0.000 0.432 18 V N -4.699 115.112 119.914 -0.171 0.000 2.488 18 V HA -0.178 3.901 4.120 -0.069 0.000 0.246 18 V C 2.218 178.244 176.094 -0.113 0.000 1.046 18 V CA 1.451 63.674 62.300 -0.128 0.000 1.053 18 V CB -1.011 30.744 31.823 -0.113 0.000 0.679 18 V HN 0.425 nan 8.190 nan 0.000 0.458 19 C N 0.643 119.870 119.300 -0.122 0.000 2.564 19 C HA 0.544 4.963 4.460 -0.069 0.000 0.281 19 C C 2.447 177.406 174.990 -0.052 0.000 1.314 19 C CA 0.693 59.690 59.018 -0.036 0.000 1.706 19 C CB -0.842 26.942 27.740 0.073 0.000 2.109 19 C HN 1.028 nan 8.230 nan 0.000 0.502 20 G N 2.126 110.838 108.800 -0.146 0.000 2.620 20 G HA2 -0.389 3.530 3.960 -0.069 0.000 0.315 20 G HA3 -0.389 3.530 3.960 -0.069 0.000 0.315 20 G C 1.023 175.890 174.900 -0.055 0.000 1.179 20 G CA 0.872 45.830 45.100 -0.236 0.000 0.971 20 G HN 0.557 nan 8.290 nan 0.000 0.544 21 E N 1.649 121.829 120.200 -0.035 0.000 2.153 21 E HA -0.118 4.191 4.350 -0.069 0.000 0.194 21 E C 2.385 179.009 176.600 0.039 0.000 0.988 21 E CA 1.457 57.865 56.400 0.013 0.000 0.811 21 E CB -0.350 29.353 29.700 0.004 0.000 0.746 21 E HN 0.729 nan 8.360 nan 0.000 0.466 22 R N 1.074 121.600 120.500 0.043 0.000 2.152 22 R HA 0.016 4.315 4.340 -0.069 0.000 0.232 22 R C 1.246 177.607 176.300 0.102 0.000 1.117 22 R CA 0.796 56.935 56.100 0.066 0.000 0.981 22 R CB -0.502 29.837 30.300 0.066 0.000 0.870 22 R HN 0.367 nan 8.270 nan 0.000 0.451 23 G N 0.373 109.259 108.800 0.143 0.000 2.828 23 G HA2 -0.205 3.714 3.960 -0.069 0.000 0.463 23 G HA3 -0.205 3.714 3.960 -0.069 0.000 0.463 23 G C -0.387 174.685 174.900 0.287 0.000 1.394 23 G CA -0.182 45.013 45.100 0.160 0.000 0.862 23 G HN 0.344 nan 8.290 nan 0.000 0.540 24 F N -2.590 117.426 119.950 0.109 0.000 2.779 24 F HA 0.821 5.306 4.527 -0.071 0.000 0.316 24 F C -0.752 175.165 175.800 0.196 0.000 1.164 24 F CA -1.919 56.139 58.000 0.097 0.000 0.924 24 F CB 0.963 39.953 39.000 -0.016 0.000 1.348 24 F HN 1.207 nan 8.300 nan 0.000 0.467 25 F N 0.838 120.960 119.950 0.285 0.000 2.518 25 F HA 0.667 5.156 4.527 -0.064 0.000 0.323 25 F C -1.815 174.211 175.800 0.376 0.000 1.129 25 F CA -1.640 56.475 58.000 0.191 0.000 0.920 25 F CB 1.184 40.243 39.000 0.098 0.000 1.160 25 F HN 0.670 nan 8.300 nan 0.000 0.440 26 Y N 3.047 123.502 120.300 0.258 0.000 2.417 26 Y HA 0.571 5.091 4.550 -0.051 0.000 0.336 26 Y C -0.822 175.187 175.900 0.182 0.000 0.961 26 Y CA -1.127 57.084 58.100 0.185 0.000 1.215 26 Y CB 1.311 39.904 38.460 0.221 0.000 1.120 26 Y HN 0.776 nan 8.280 nan 0.000 0.499 27 T N 8.991 123.474 114.554 -0.120 0.000 3.241 27 T HA 0.204 4.513 4.350 -0.069 0.000 0.387 27 T C -1.860 172.685 174.700 -0.258 0.000 1.451 27 T CA -0.941 61.076 62.100 -0.138 0.000 1.363 27 T CB 0.850 69.791 68.868 0.122 0.000 1.074 27 T HN 0.504 nan 8.240 nan 0.000 0.598 28 P HA -0.068 nan 4.420 nan 0.000 0.225 28 P C 1.337 178.563 177.300 -0.123 0.000 1.156 28 P CA 0.686 63.590 63.100 -0.326 0.000 0.787 28 P CB 0.380 31.844 31.700 -0.394 0.000 0.802 29 K N 0.269 120.606 120.400 -0.104 0.000 2.116 29 K HA 0.009 4.288 4.320 -0.069 0.000 0.203 29 K C 1.086 177.673 176.600 -0.022 0.000 1.052 29 K CA 0.929 57.188 56.287 -0.047 0.000 0.952 29 K CB -0.937 31.539 32.500 -0.040 0.000 0.729 29 K HN 0.176 nan 8.250 nan 0.000 0.446 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.309 4.350 -0.069 0.000 0.228 30 T CA 0.000 62.103 62.100 0.006 0.000 1.349 30 T CB 0.000 68.876 68.868 0.014 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658