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 1avf_1_P DATA FIRST_RESID 1 DATA SEQUENCE AVVKVPLKKF KSIRETMKEK G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 V N 1.267 121.183 119.914 0.003 0.000 2.350 2 V HA 0.577 4.697 4.120 0.001 0.000 0.285 2 V C -0.192 175.904 176.094 0.004 0.000 1.014 2 V CA -0.302 62.000 62.300 0.003 0.000 0.831 2 V CB 1.019 32.843 31.823 0.003 0.000 1.000 2 V HN 1.587 nan 8.190 nan 0.000 0.433 3 V N 4.374 124.291 119.914 0.004 0.000 2.495 3 V HA 0.643 4.763 4.120 0.001 0.000 0.298 3 V C -0.359 175.739 176.094 0.006 0.000 1.031 3 V CA -0.723 61.580 62.300 0.005 0.000 0.871 3 V CB 1.650 33.476 31.823 0.005 0.000 0.988 3 V HN 0.840 nan 8.190 nan 0.000 0.432 4 K N 4.901 125.305 120.400 0.007 0.000 2.253 4 K HA 0.640 4.961 4.320 0.001 0.000 0.277 4 K C -1.264 175.342 176.600 0.010 0.000 1.053 4 K CA -0.557 55.734 56.287 0.008 0.000 0.892 4 K CB 1.480 33.983 32.500 0.006 0.000 1.102 4 K HN 0.732 nan 8.250 nan 0.000 0.469 5 V N 7.314 127.235 119.914 0.013 0.000 2.328 5 V HA 0.286 4.407 4.120 0.001 0.000 0.278 5 V C -1.734 174.372 176.094 0.021 0.000 1.021 5 V CA -1.627 60.683 62.300 0.017 0.000 0.838 5 V CB 0.801 32.635 31.823 0.018 0.000 0.999 5 V HN 0.861 nan 8.190 nan 0.000 0.447 6 P HA 0.379 nan 4.420 nan 0.000 0.271 6 P C -1.047 176.275 177.300 0.038 0.000 1.216 6 P CA -0.220 62.893 63.100 0.022 0.000 0.776 6 P CB 1.282 32.992 31.700 0.016 0.000 0.881 7 L N 2.272 123.516 121.223 0.036 0.000 2.346 7 L HA 0.479 4.820 4.340 0.001 0.000 0.276 7 L C 0.647 177.538 176.870 0.036 0.000 1.006 7 L CA -0.934 53.943 54.840 0.062 0.000 0.817 7 L CB 1.931 44.024 42.059 0.057 0.000 1.272 7 L HN 0.249 nan 8.230 nan 0.000 0.421 8 K N 1.984 122.422 120.400 0.063 0.000 2.118 8 K HA 0.365 4.685 4.320 0.001 0.000 0.254 8 K C -0.731 175.805 176.600 -0.107 0.000 0.961 8 K CA -0.829 55.374 56.287 -0.140 0.000 0.876 8 K CB 2.312 34.529 32.500 -0.471 0.000 1.077 8 K HN 0.385 nan 8.250 nan 0.000 0.440 9 K N 2.693 122.963 120.400 -0.216 0.000 2.292 9 K HA 0.268 4.589 4.320 0.001 0.000 0.270 9 K C -1.097 175.400 176.600 -0.172 0.000 1.062 9 K CA -0.228 56.014 56.287 -0.075 0.000 0.916 9 K CB 0.196 32.664 32.500 -0.052 0.000 1.166 9 K HN 0.207 nan 8.250 nan 0.000 0.458 10 F N 1.964 121.914 119.950 -0.000 0.000 2.461 10 F HA 0.422 4.949 4.527 -0.000 0.000 0.332 10 F C 0.709 176.509 175.800 -0.000 0.000 1.073 10 F CA -0.757 57.243 58.000 -0.000 0.000 1.017 10 F CB 0.813 39.813 39.000 -0.000 0.000 1.301 10 F HN 0.253 nan 8.300 nan 0.000 0.492 11 K N 0.572 121.098 120.400 0.209 0.000 2.355 11 K HA 0.281 4.602 4.320 0.001 0.000 0.270 11 K C 0.040 176.702 176.600 0.103 0.000 1.003 11 K CA -0.376 55.978 56.287 0.113 0.000 0.957 11 K CB 0.614 33.163 32.500 0.083 0.000 0.939 11 K HN 0.726 nan 8.250 nan 0.000 0.482 12 S N 1.648 117.387 115.700 0.065 0.000 2.645 12 S HA 0.173 4.643 4.470 0.001 0.000 0.266 12 S C 1.413 176.031 174.600 0.029 0.000 1.258 12 S CA -0.668 57.559 58.200 0.044 0.000 0.990 12 S CB 0.523 63.743 63.200 0.033 0.000 0.967 12 S HN 0.544 nan 8.310 nan 0.000 0.556 13 I N 0.749 121.328 120.570 0.015 0.000 2.127 13 I HA -0.189 3.982 4.170 0.001 0.000 0.241 13 I C 3.067 179.190 176.117 0.011 0.000 1.075 13 I CA 1.577 62.882 61.300 0.008 0.000 1.334 13 I CB -0.335 37.666 38.000 0.001 0.000 1.040 13 I HN 0.749 nan 8.210 nan 0.000 0.405 14 R N 0.786 121.292 120.500 0.011 0.000 2.083 14 R HA -0.229 4.112 4.340 0.001 0.000 0.237 14 R C 2.202 178.510 176.300 0.013 0.000 1.137 14 R CA 1.936 58.042 56.100 0.011 0.000 0.951 14 R CB -0.167 30.139 30.300 0.010 0.000 0.851 14 R HN 0.410 nan 8.270 nan 0.000 0.434 15 E N -0.994 119.216 120.200 0.018 0.000 2.058 15 E HA -0.169 4.182 4.350 0.001 0.000 0.194 15 E C 1.901 178.512 176.600 0.019 0.000 0.997 15 E CA 1.973 58.385 56.400 0.020 0.000 0.801 15 E CB -0.042 29.674 29.700 0.026 0.000 0.746 15 E HN 0.378 nan 8.360 nan 0.000 0.450 16 T N 0.974 115.542 114.554 0.022 0.000 2.720 16 T HA -0.181 4.170 4.350 0.001 0.000 0.268 16 T C 1.889 176.597 174.700 0.014 0.000 1.037 16 T CA 1.281 63.394 62.100 0.021 0.000 1.144 16 T CB -0.144 68.736 68.868 0.021 0.000 0.864 16 T HN 0.138 nan 8.240 nan 0.000 0.444 17 M N 0.580 120.187 119.600 0.011 0.000 2.086 17 M HA -0.104 4.376 4.480 0.001 0.000 0.261 17 M C 2.379 178.683 176.300 0.008 0.000 1.067 17 M CA 1.705 57.010 55.300 0.008 0.000 1.116 17 M CB -0.363 32.241 32.600 0.006 0.000 1.348 17 M HN 0.123 nan 8.290 nan 0.000 0.407 18 K N -0.023 120.382 120.400 0.009 0.000 2.097 18 K HA -0.197 4.124 4.320 0.001 0.000 0.206 18 K C 1.859 178.464 176.600 0.008 0.000 1.049 18 K CA 1.275 57.566 56.287 0.008 0.000 0.933 18 K CB -0.222 32.283 32.500 0.008 0.000 0.717 18 K HN 0.377 nan 8.250 nan 0.000 0.442 19 E N 1.075 121.281 120.200 0.010 0.000 2.338 19 E HA -0.155 4.195 4.350 0.001 0.000 0.197 19 E C 0.945 177.550 176.600 0.009 0.000 1.007 19 E CA 0.982 57.388 56.400 0.010 0.000 0.849 19 E CB 0.274 29.982 29.700 0.013 0.000 0.774 19 E HN 0.184 nan 8.360 nan 0.000 0.506 20 K N -0.568 119.837 120.400 0.008 0.000 2.358 20 K HA 0.208 4.528 4.320 0.001 0.000 0.197 20 K C 0.339 176.942 176.600 0.005 0.000 1.025 20 K CA 0.294 56.585 56.287 0.007 0.000 1.104 20 K CB 1.433 33.937 32.500 0.007 0.000 0.855 20 K HN 0.192 nan 8.250 nan 0.000 0.531 21 G N 0.000 108.803 108.800 0.005 0.000 5.446 21 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 21 G CA 0.000 45.103 45.100 0.004 0.000 0.502 21 G HN 0.000 nan 8.290 nan 0.000 0.925