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 1p0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK LFSKIQNWK 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 4.330 4.320 0.016 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 K N -0.108 120.308 120.400 0.027 0.000 2.570 2 K HA 0.089 4.433 4.320 0.039 0.000 0.210 2 K C -0.200 176.431 176.600 0.051 0.000 1.048 2 K CA 0.036 56.344 56.287 0.034 0.000 1.167 2 K CB 0.239 32.752 32.500 0.021 0.000 0.892 2 K HN -0.073 8.189 8.250 0.020 0.000 0.480 3 K N 0.330 120.766 120.400 0.061 0.000 2.832 3 K HA 0.153 4.540 4.320 0.111 0.000 0.211 3 K C 0.232 176.908 176.600 0.126 0.000 1.112 3 K CA -0.737 55.606 56.287 0.094 0.000 1.108 3 K CB -0.742 31.798 32.500 0.066 0.000 0.899 3 K HN -0.222 7.961 8.250 0.049 0.096 0.464 4 V N 0.279 120.263 119.914 0.116 0.000 3.078 4 V HA -0.364 3.798 4.120 0.071 0.000 0.265 4 V C 1.219 177.385 176.094 0.120 0.000 1.122 4 V CA 1.951 64.307 62.300 0.094 0.000 1.141 4 V CB -0.304 31.559 31.823 0.067 0.000 0.735 4 V HN -0.147 8.025 8.190 0.105 0.081 0.498 5 F N 1.191 121.151 119.950 0.018 0.000 2.225 5 F HA -0.496 4.046 4.527 0.025 0.000 0.302 5 F C 0.659 176.474 175.800 0.025 0.000 1.068 5 F CA 2.955 60.968 58.000 0.022 0.000 1.327 5 F CB 0.004 39.015 39.000 0.018 0.000 1.043 5 F HN -0.242 8.156 8.300 0.303 0.084 0.506 6 K N -1.413 119.050 120.400 0.105 0.000 2.097 6 K HA -0.371 3.957 4.320 0.013 0.000 0.205 6 K C 2.229 178.804 176.600 -0.041 0.000 1.050 6 K CA 3.003 59.306 56.287 0.027 0.000 0.938 6 K CB -0.142 32.399 32.500 0.068 0.000 0.718 6 K HN -0.655 7.651 8.250 0.176 0.050 0.442 7 R N -0.912 119.574 120.500 -0.022 0.000 2.152 7 R HA -0.307 4.024 4.340 -0.015 0.000 0.232 7 R C 2.397 178.662 176.300 -0.059 0.000 1.117 7 R CA 2.974 59.059 56.100 -0.026 0.000 0.981 7 R CB -0.239 30.058 30.300 -0.005 0.000 0.870 7 R HN 0.031 8.193 8.270 0.009 0.113 0.451 8 L N -1.469 119.676 121.223 -0.131 0.000 2.046 8 L HA -0.331 3.950 4.340 -0.097 0.000 0.208 8 L C 1.349 178.145 176.870 -0.123 0.000 1.077 8 L CA 3.743 58.480 54.840 -0.170 0.000 0.747 8 L CB -0.017 41.829 42.059 -0.355 0.000 0.896 8 L HN -0.457 7.544 8.230 -0.153 0.137 0.432 9 E N -1.686 118.417 120.200 -0.162 0.000 2.110 9 E HA -0.405 3.930 4.350 -0.024 0.000 0.193 9 E C 2.307 178.919 176.600 0.020 0.000 0.988 9 E CA 2.937 59.297 56.400 -0.066 0.000 0.804 9 E CB -0.267 29.377 29.700 -0.094 0.000 0.745 9 E HN -0.601 7.527 8.360 -0.234 0.092 0.458 10 K N -0.509 119.889 120.400 -0.003 0.000 2.148 10 K HA -0.233 4.101 4.320 0.023 0.000 0.204 10 K C 2.396 179.019 176.600 0.039 0.000 1.050 10 K CA 2.499 58.797 56.287 0.017 0.000 0.942 10 K CB -0.337 32.163 32.500 0.000 0.000 0.724 10 K HN -0.723 7.397 8.250 -0.033 0.110 0.446 11 L N -1.058 120.184 121.223 0.031 0.000 2.083 11 L HA -0.294 4.057 4.340 0.018 0.000 0.209 11 L C 1.551 178.454 176.870 0.055 0.000 1.083 11 L CA 2.985 57.841 54.840 0.026 0.000 0.752 11 L CB -0.863 41.193 42.059 -0.004 0.000 0.899 11 L HN -0.428 7.670 8.230 0.009 0.137 0.433 12 F N -0.965 118.967 119.950 -0.030 0.000 2.171 12 F HA -0.333 4.193 4.527 -0.002 0.000 0.300 12 F C 2.021 177.819 175.800 -0.004 0.000 1.090 12 F CA 3.535 61.526 58.000 -0.015 0.000 1.293 12 F CB -0.286 38.696 39.000 -0.030 0.000 1.013 12 F HN -0.818 7.493 8.300 0.211 0.116 0.486 13 S N -2.268 113.573 115.700 0.235 0.000 2.399 13 S HA -0.294 4.277 4.470 0.168 0.000 0.231 13 S C 1.946 176.590 174.600 0.073 0.000 1.022 13 S CA 4.041 62.322 58.200 0.135 0.000 0.983 13 S CB -0.465 62.773 63.200 0.064 0.000 0.803 13 S HN -0.358 7.964 8.310 0.195 0.105 0.480 14 K N 0.225 120.652 120.400 0.045 0.000 2.147 14 K HA -0.234 4.052 4.320 -0.056 0.000 0.205 14 K C 2.088 178.709 176.600 0.035 0.000 1.049 14 K CA 2.701 58.986 56.287 -0.003 0.000 0.936 14 K CB -0.294 32.211 32.500 0.008 0.000 0.722 14 K HN -0.814 7.336 8.250 0.059 0.135 0.446 15 I N -1.669 118.937 120.570 0.060 0.000 2.361 15 I HA -0.382 3.896 4.170 0.179 0.000 0.251 15 I C 1.874 178.060 176.117 0.114 0.000 1.133 15 I CA 2.704 64.050 61.300 0.078 0.000 1.413 15 I CB -0.959 36.972 38.000 -0.115 0.000 1.073 15 I HN -0.467 7.631 8.210 0.036 0.134 0.424 16 Q N -1.128 118.734 119.800 0.103 0.000 2.167 16 Q HA -0.286 4.117 4.340 0.105 0.000 0.202 16 Q C 1.386 177.415 176.000 0.049 0.000 0.970 16 Q CA 2.974 58.832 55.803 0.091 0.000 0.855 16 Q CB -0.503 28.289 28.738 0.090 0.000 0.911 16 Q HN -0.550 7.666 8.270 0.112 0.121 0.438 17 N N -1.448 117.246 118.700 -0.009 0.000 2.270 17 N HA -0.175 4.518 4.740 -0.078 0.000 0.181 17 N C 0.331 175.780 175.510 -0.102 0.000 1.016 17 N CA 1.742 54.726 53.050 -0.111 0.000 0.870 17 N CB -0.136 38.207 38.487 -0.239 0.000 0.979 17 N HN -0.599 7.646 8.380 -0.009 0.130 0.431 18 W N -1.652 119.642 121.300 -0.009 0.000 2.523 18 W HA -0.113 4.539 4.660 -0.012 0.000 0.278 18 W C 0.673 177.185 176.519 -0.011 0.000 1.236 18 W CA 0.391 57.727 57.345 -0.015 0.000 1.306 18 W CB 0.664 30.108 29.460 -0.027 0.000 1.101 18 W HN -0.624 7.512 8.180 0.135 0.126 0.577 19 K N 0.000 120.542 120.400 0.236 0.000 2.780 19 K HA 0.000 4.402 4.320 0.137 0.000 0.191 19 K CA 0.000 56.372 56.287 0.142 0.000 0.838 19 K CB 0.000 32.561 32.500 0.102 0.000 1.064 19 K HN 0.000 8.282 8.250 0.206 0.092 0.543