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 2i1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKKFPWWWPF LKK 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 4.130 4.120 0.017 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 2 K N 2.857 123.266 120.400 0.014 0.000 2.448 2 K HA 0.230 4.674 4.320 0.207 0.000 0.278 2 K C -1.171 175.277 176.600 -0.254 0.000 1.009 2 K CA 0.000 56.295 56.287 0.013 0.000 0.995 2 K CB 1.633 34.158 32.500 0.041 0.000 0.917 2 K HN 0.333 8.591 8.250 0.013 0.000 0.481 3 K N 1.120 121.156 120.400 -0.607 0.000 3.409 3 K HA 0.186 4.220 4.320 -0.477 0.000 0.141 3 K C -2.091 173.801 176.600 -1.179 0.000 0.943 3 K CA -0.031 55.758 56.287 -0.830 0.000 0.969 3 K CB 0.007 32.004 32.500 -0.838 0.000 0.637 3 K HN 0.412 8.357 8.250 -0.509 0.000 0.386 4 F N -2.012 117.801 119.950 -0.228 0.000 2.640 4 F HA 0.481 4.757 4.527 -0.417 0.000 0.324 4 F C -1.192 174.449 175.800 -0.265 0.000 1.077 4 F CA -2.462 55.362 58.000 -0.292 0.000 0.965 4 F CB -0.211 38.676 39.000 -0.189 0.000 1.351 4 F HN -0.732 7.453 8.300 -0.192 0.000 0.487 5 P HA 0.128 4.485 4.420 -0.105 0.000 0.211 5 P C -1.531 175.746 177.300 -0.039 0.000 1.150 5 P CA 1.213 64.130 63.100 -0.305 0.000 0.896 5 P CB 1.382 32.526 31.700 -0.927 0.000 0.764 6 W N -5.392 115.722 121.300 -0.309 0.000 1.822 6 W HA -0.016 4.663 4.660 0.032 0.000 0.141 6 W C -0.569 175.958 176.519 0.012 0.000 0.625 6 W CA 0.192 57.506 57.345 -0.052 0.000 0.842 6 W CB -0.601 28.877 29.460 0.030 0.000 0.557 6 W HN -0.348 7.299 8.180 -0.887 0.000 0.625 7 W N -2.648 118.024 121.300 -1.047 0.000 2.737 7 W HA 0.030 3.710 4.660 -1.634 0.000 0.262 7 W C 0.166 176.375 176.519 -0.517 0.000 1.282 7 W CA 0.827 57.290 57.345 -1.471 0.000 1.386 7 W CB -1.020 27.143 29.460 -2.162 0.000 1.099 7 W HN -0.435 6.349 8.180 -2.328 0.000 0.621 8 W N 2.484 123.379 121.300 -0.674 0.000 2.409 8 W HA 0.004 4.818 4.660 0.258 0.000 0.299 8 W C -1.175 175.351 176.519 0.011 0.000 1.203 8 W CA 2.041 59.263 57.345 -0.205 0.000 1.298 8 W CB -2.064 27.117 29.460 -0.465 0.000 1.127 8 W HN -0.077 7.353 8.180 -1.204 0.027 0.528 9 P HA -0.307 3.581 4.420 -0.886 0.000 0.219 9 P C -0.059 177.269 177.300 0.047 0.000 1.147 9 P CA 2.328 65.308 63.100 -0.201 0.000 0.821 9 P CB -0.741 30.889 31.700 -0.118 0.000 0.771 10 F N -5.529 114.418 119.950 -0.005 0.000 2.074 10 F HA -0.132 4.397 4.527 0.004 0.000 0.293 10 F C 1.166 176.971 175.800 0.008 0.000 1.116 10 F CA 2.449 60.454 58.000 0.008 0.000 1.212 10 F CB -0.022 38.992 39.000 0.023 0.000 0.998 10 F HN -0.957 7.557 8.300 0.705 0.210 0.471 11 L N -1.421 119.919 121.223 0.195 0.000 2.983 11 L HA -0.240 4.106 4.340 0.010 0.000 0.244 11 L C -0.582 176.447 176.870 0.264 0.000 1.465 11 L CA 1.016 55.861 54.840 0.008 0.000 1.147 11 L CB -2.434 39.246 42.059 -0.633 0.000 1.442 11 L HN -0.052 8.222 8.230 0.205 0.079 0.452 12 K N -1.104 119.412 120.400 0.192 0.000 2.932 12 K HA 0.142 4.608 4.320 0.244 0.000 0.194 12 K C -1.740 174.915 176.600 0.093 0.000 1.132 12 K CA -0.455 55.943 56.287 0.184 0.000 1.071 12 K CB 0.300 32.892 32.500 0.153 0.000 0.727 12 K HN 0.520 8.782 8.250 0.128 0.064 0.441 13 K N 0.000 120.444 120.400 0.073 0.000 0.000 13 K HA 0.000 4.346 4.320 0.043 0.000 0.000 13 K CA 0.000 56.312 56.287 0.042 0.000 0.000 13 K CB 0.000 32.510 32.500 0.017 0.000 0.000 13 K HN 0.000 8.299 8.250 0.082 0.000 0.000