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 3e7y_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.787 175.800 -0.021 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 1 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 2 V N 1.423 121.449 119.914 0.186 0.000 3.040 2 V HA 0.599 4.706 4.120 -0.021 0.000 0.312 2 V C -1.073 175.049 176.094 0.047 0.000 1.115 2 V CA -0.711 61.636 62.300 0.078 0.000 0.998 2 V CB 2.231 34.081 31.823 0.045 0.000 1.042 2 V HN 0.716 nan 8.190 nan 0.000 0.433 3 N N 3.880 122.585 118.700 0.009 0.000 2.483 3 N HA 0.516 5.244 4.740 -0.021 0.000 0.269 3 N C -0.801 174.682 175.510 -0.045 0.000 1.209 3 N CA -0.288 52.745 53.050 -0.029 0.000 0.969 3 N CB 1.087 39.544 38.487 -0.051 0.000 1.173 3 N HN 0.785 nan 8.380 nan 0.000 0.475 4 Q N -0.422 119.332 119.800 -0.077 0.000 2.702 4 Q HA 0.233 4.561 4.340 -0.021 0.000 0.289 4 Q C -1.530 174.405 176.000 -0.109 0.000 0.923 4 Q CA -0.804 54.952 55.803 -0.080 0.000 0.787 4 Q CB 1.051 29.777 28.738 -0.020 0.000 1.476 4 Q HN 0.488 nan 8.270 nan 0.000 0.402 5 H N 1.079 120.142 119.070 -0.013 0.000 2.767 5 H HA 0.433 4.975 4.556 -0.023 0.000 0.316 5 H C -0.688 174.632 175.328 -0.012 0.000 1.059 5 H CA 0.245 56.287 56.048 -0.009 0.000 1.461 5 H CB 0.647 30.402 29.762 -0.010 0.000 1.475 5 H HN 0.334 nan 8.280 nan 0.000 0.531 6 L N 4.332 125.628 121.223 0.121 0.000 2.372 6 L HA 0.320 4.647 4.340 -0.021 0.000 0.274 6 L C -0.609 176.324 176.870 0.106 0.000 0.988 6 L CA -0.405 54.487 54.840 0.087 0.000 0.833 6 L CB 1.460 43.546 42.059 0.045 0.000 1.236 6 L HN 0.550 nan 8.230 nan 0.000 0.410 7 C N 1.952 121.326 119.300 0.125 0.000 2.707 7 C HA 0.892 5.339 4.460 -0.021 0.000 0.313 7 C C 1.134 176.196 174.990 0.119 0.000 1.209 7 C CA 0.052 59.140 59.018 0.117 0.000 1.635 7 C CB 1.097 28.894 27.740 0.094 0.000 2.206 7 C HN 1.100 nan 8.230 nan 0.000 0.485 8 G N 2.579 111.427 108.800 0.080 0.000 2.611 8 G HA2 -0.324 3.624 3.960 -0.021 0.000 0.301 8 G HA3 -0.324 3.624 3.960 -0.021 0.000 0.301 8 G C 1.245 176.090 174.900 -0.092 0.000 1.233 8 G CA 1.124 46.236 45.100 0.019 0.000 0.993 8 G HN 1.613 nan 8.290 nan 0.000 0.553 9 S N -0.674 114.919 115.700 -0.179 0.000 2.447 9 S HA -0.107 4.351 4.470 -0.021 0.000 0.233 9 S C 1.771 176.196 174.600 -0.292 0.000 1.006 9 S CA 1.895 59.933 58.200 -0.271 0.000 0.957 9 S CB -0.483 62.535 63.200 -0.303 0.000 0.773 9 S HN 0.726 nan 8.310 nan 0.000 0.507 10 H N 1.014 120.044 119.070 -0.066 0.000 2.421 10 H HA 0.121 4.663 4.556 -0.023 0.000 0.298 10 H C 2.153 177.433 175.328 -0.079 0.000 1.087 10 H CA 1.244 57.258 56.048 -0.056 0.000 1.330 10 H CB -0.336 29.410 29.762 -0.027 0.000 1.388 10 H HN 0.357 nan 8.280 nan 0.000 0.526 11 L N 0.506 121.729 121.223 0.001 0.000 2.056 11 L HA -0.130 4.197 4.340 -0.021 0.000 0.207 11 L C 2.317 179.073 176.870 -0.190 0.000 1.078 11 L CA 0.817 55.621 54.840 -0.060 0.000 0.749 11 L CB -0.149 41.903 42.059 -0.012 0.000 0.901 11 L HN 0.057 nan 8.230 nan 0.000 0.433 12 V N -0.256 119.488 119.914 -0.284 0.000 2.453 12 V HA -0.204 3.903 4.120 -0.021 0.000 0.247 12 V C 2.461 178.428 176.094 -0.213 0.000 1.048 12 V CA 1.365 63.459 62.300 -0.344 0.000 1.049 12 V CB -0.434 31.173 31.823 -0.361 0.000 0.672 12 V HN 0.437 nan 8.190 nan 0.000 0.457 13 E N 0.532 120.657 120.200 -0.126 0.000 2.077 13 E HA -0.203 4.134 4.350 -0.021 0.000 0.193 13 E C 2.384 178.979 176.600 -0.010 0.000 0.989 13 E CA 1.488 57.867 56.400 -0.034 0.000 0.800 13 E CB -0.318 29.371 29.700 -0.018 0.000 0.746 13 E HN 0.585 nan 8.360 nan 0.000 0.452 14 A N 1.350 124.129 122.820 -0.067 0.000 1.902 14 A HA -0.139 4.169 4.320 -0.021 0.000 0.217 14 A C 2.346 179.818 177.584 -0.187 0.000 1.181 14 A CA 0.983 52.965 52.037 -0.090 0.000 0.623 14 A CB -0.698 18.253 19.000 -0.081 0.000 0.818 14 A HN 0.144 nan 8.150 nan 0.000 0.443 15 L N -2.071 118.944 121.223 -0.346 0.000 2.046 15 L HA -0.213 4.115 4.340 -0.021 0.000 0.208 15 L C 2.588 179.147 176.870 -0.520 0.000 1.077 15 L CA 1.859 56.325 54.840 -0.623 0.000 0.747 15 L CB -0.608 40.708 42.059 -1.240 0.000 0.896 15 L HN 0.626 nan 8.230 nan 0.000 0.432 16 Y N 0.350 120.401 120.300 -0.415 0.000 2.181 16 Y HA -0.302 4.250 4.550 0.003 0.000 0.288 16 Y C 2.350 178.237 175.900 -0.023 0.000 1.146 16 Y CA 1.705 59.794 58.100 -0.018 0.000 1.164 16 Y CB -0.149 38.359 38.460 0.081 0.000 0.982 16 Y HN 0.053 nan 8.280 nan 0.000 0.515 17 L N -0.689 120.495 121.223 -0.065 0.000 2.046 17 L HA -0.141 4.186 4.340 -0.021 0.000 0.208 17 L C 2.225 178.987 176.870 -0.180 0.000 1.077 17 L CA 1.653 56.419 54.840 -0.123 0.000 0.747 17 L CB -0.784 41.263 42.059 -0.020 0.000 0.896 17 L HN 0.160 nan 8.230 nan 0.000 0.432 18 V N -1.459 118.350 119.914 -0.175 0.000 2.379 18 V HA -0.276 3.831 4.120 -0.021 0.000 0.245 18 V C 2.362 178.367 176.094 -0.148 0.000 1.044 18 V CA 1.834 64.030 62.300 -0.174 0.000 1.036 18 V CB -0.275 31.436 31.823 -0.187 0.000 0.664 18 V HN 0.636 nan 8.190 nan 0.000 0.453 19 C N -0.958 118.263 119.300 -0.132 0.000 2.518 19 C HA 0.460 4.907 4.460 -0.021 0.000 0.283 19 C C 2.120 177.073 174.990 -0.062 0.000 1.351 19 C CA -0.051 58.941 59.018 -0.043 0.000 1.745 19 C CB -0.837 26.959 27.740 0.093 0.000 2.107 19 C HN 0.765 nan 8.230 nan 0.000 0.502 20 G N 2.298 110.990 108.800 -0.180 0.000 2.685 20 G HA2 -0.431 3.517 3.960 -0.021 0.000 0.329 20 G HA3 -0.431 3.517 3.960 -0.021 0.000 0.329 20 G C 0.935 175.776 174.900 -0.099 0.000 1.271 20 G CA 1.088 46.013 45.100 -0.291 0.000 1.003 20 G HN 0.665 nan 8.290 nan 0.000 0.549 21 E N 0.663 120.821 120.200 -0.070 0.000 2.265 21 E HA -0.076 4.261 4.350 -0.021 0.000 0.196 21 E C 2.359 178.962 176.600 0.006 0.000 0.996 21 E CA 1.154 57.544 56.400 -0.016 0.000 0.832 21 E CB -0.199 29.493 29.700 -0.014 0.000 0.756 21 E HN 0.622 nan 8.360 nan 0.000 0.491 22 R N 1.019 121.525 120.500 0.010 0.000 2.152 22 R HA 0.009 4.337 4.340 -0.021 0.000 0.232 22 R C 1.022 177.356 176.300 0.057 0.000 1.117 22 R CA 0.736 56.856 56.100 0.033 0.000 0.981 22 R CB -0.410 29.912 30.300 0.037 0.000 0.870 22 R HN 0.329 nan 8.270 nan 0.000 0.451 23 G N 0.251 109.094 108.800 0.072 0.000 2.829 23 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.628 23 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.628 23 G C -0.420 174.583 174.900 0.172 0.000 1.412 23 G CA -0.202 44.926 45.100 0.046 0.000 0.864 23 G HN 0.352 nan 8.290 nan 0.000 0.544 24 F N -2.207 117.794 119.950 0.086 0.000 2.741 24 F HA 0.813 5.322 4.527 -0.030 0.000 0.313 24 F C -0.600 175.301 175.800 0.169 0.000 1.153 24 F CA -1.869 56.167 58.000 0.062 0.000 0.931 24 F CB 1.016 39.989 39.000 -0.045 0.000 1.335 24 F HN 1.103 nan 8.300 nan 0.000 0.460 25 F N 0.845 121.009 119.950 0.356 0.000 2.495 25 F HA 0.705 5.220 4.527 -0.020 0.000 0.327 25 F C -1.736 174.322 175.800 0.431 0.000 1.103 25 F CA -1.503 56.652 58.000 0.259 0.000 0.949 25 F CB 1.421 40.493 39.000 0.119 0.000 1.142 25 F HN 0.678 nan 8.300 nan 0.000 0.457 26 Y N 3.166 123.671 120.300 0.342 0.000 2.388 26 Y HA 0.549 5.092 4.550 -0.012 0.000 0.328 26 Y C -0.650 175.372 175.900 0.203 0.000 0.963 26 Y CA -1.132 57.104 58.100 0.226 0.000 1.240 26 Y CB 1.509 40.130 38.460 0.268 0.000 1.118 26 Y HN 0.822 nan 8.280 nan 0.000 0.484 27 T N 5.163 119.589 114.554 -0.215 0.000 3.226 27 T HA 0.477 4.814 4.350 -0.021 0.000 0.378 27 T C -2.552 171.981 174.700 -0.278 0.000 1.380 27 T CA -1.578 60.421 62.100 -0.168 0.000 1.396 27 T CB 0.230 69.154 68.868 0.093 0.000 1.044 27 T HN 0.401 nan 8.240 nan 0.000 0.586 28 P HA 0.293 nan 4.420 nan 0.000 0.270 28 P C -0.067 177.159 177.300 -0.123 0.000 1.223 28 P CA -0.667 62.261 63.100 -0.286 0.000 0.785 28 P CB 0.787 32.331 31.700 -0.261 0.000 0.923 29 K N 0.000 120.360 120.400 -0.066 0.000 0.000 29 K HA 0.000 4.307 4.320 -0.021 0.000 0.000 29 K CA 0.000 56.268 56.287 -0.032 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000