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 1a13_1_A DATA FIRST_RESID 1 DATA SEQUENCE INWKGIAAMA KKLL 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 I HA 0.000 4.204 4.170 0.056 0.000 0.288 1 I C 0.000 176.168 176.117 0.086 0.000 1.063 1 I CA 0.000 61.338 61.300 0.064 0.000 1.566 1 I CB 0.000 38.024 38.000 0.040 0.000 1.214 2 N N 2.572 121.356 118.700 0.140 0.000 5.454 2 N HA -0.076 4.748 4.740 0.140 0.000 0.147 2 N C -2.025 173.649 175.510 0.273 0.000 1.088 2 N CA 0.035 53.179 53.050 0.156 0.000 1.058 2 N CB 1.654 40.196 38.487 0.091 0.000 1.552 2 N HN -0.057 8.429 8.380 0.177 0.000 1.053 3 W N 3.399 124.699 121.300 -0.000 0.000 3.377 3 W HA 0.026 4.686 4.660 -0.000 0.000 0.277 3 W C -0.630 175.889 176.519 -0.000 0.000 1.311 3 W CA 0.200 57.545 57.345 -0.000 0.000 1.703 3 W CB 0.495 29.955 29.460 -0.000 0.000 1.095 3 W HN 0.163 8.554 8.180 0.352 0.000 0.715 4 K N -2.581 117.837 120.400 0.030 0.000 2.425 4 K HA 0.143 4.377 4.320 -0.142 0.000 0.201 4 K C -0.112 176.440 176.600 -0.080 0.000 1.128 4 K CA 0.028 56.277 56.287 -0.064 0.000 1.000 4 K CB 0.659 33.159 32.500 -0.001 0.000 0.961 4 K HN -0.378 7.824 8.250 0.100 0.109 0.555 5 G N -1.604 107.170 108.800 -0.043 0.000 3.575 5 G HA2 0.300 4.227 3.960 -0.055 0.000 0.273 5 G HA3 0.300 4.253 3.960 -0.012 0.000 0.273 5 G C -0.561 174.308 174.900 -0.052 0.000 1.053 5 G CA 0.123 45.199 45.100 -0.040 0.000 0.803 5 G HN -0.719 7.572 8.290 0.002 0.000 0.528 6 I N -1.249 119.256 120.570 -0.107 0.000 4.676 6 I HA 0.026 4.151 4.170 -0.075 0.000 0.306 6 I C -0.394 175.497 176.117 -0.376 0.000 1.178 6 I CA 0.915 62.144 61.300 -0.117 0.000 1.335 6 I CB 1.799 39.837 38.000 0.063 0.000 1.541 6 I HN -0.476 7.557 8.210 -0.156 0.083 0.469 7 A N -0.631 121.736 122.820 -0.755 0.000 2.251 7 A HA -0.053 3.615 4.320 -1.086 0.000 0.209 7 A C -0.408 176.809 177.584 -0.612 0.000 1.187 7 A CA 2.299 53.609 52.037 -1.212 0.000 0.823 7 A CB -0.553 16.852 19.000 -2.657 0.000 0.846 7 A HN 0.026 7.709 8.150 -0.608 0.102 0.486 8 A N -4.652 117.936 122.820 -0.386 0.000 2.141 8 A HA 0.051 4.239 4.320 -0.219 0.000 0.196 8 A C -0.327 177.166 177.584 -0.152 0.000 1.502 8 A CA 0.975 52.874 52.037 -0.230 0.000 1.075 8 A CB 0.545 19.434 19.000 -0.184 0.000 1.217 8 A HN -0.231 7.718 8.150 -0.354 -0.012 0.477 9 M N -0.371 119.145 119.600 -0.139 0.000 2.018 9 M HA -0.047 4.389 4.480 -0.073 0.000 0.190 9 M C 1.132 177.384 176.300 -0.080 0.000 1.341 9 M CA 1.758 57.006 55.300 -0.087 0.000 1.140 9 M CB 0.870 33.432 32.600 -0.063 0.000 0.956 9 M HN -0.617 7.654 8.290 -0.168 -0.083 0.429 10 A N -1.598 121.182 122.820 -0.067 0.000 2.042 10 A HA -0.307 4.049 4.320 -0.038 -0.058 0.222 10 A C 1.465 179.010 177.584 -0.066 0.000 1.167 10 A CA 2.703 54.710 52.037 -0.050 0.000 0.649 10 A CB -0.803 18.178 19.000 -0.032 0.000 0.809 10 A HN -0.099 8.014 8.150 -0.061 0.000 0.457 11 K N -2.562 117.773 120.400 -0.110 0.000 2.031 11 K HA -0.175 4.093 4.320 -0.088 0.000 0.205 11 K C 1.365 177.908 176.600 -0.095 0.000 1.049 11 K CA 2.061 58.275 56.287 -0.121 0.000 0.939 11 K CB 0.282 32.650 32.500 -0.219 0.000 0.717 11 K HN -0.330 7.800 8.250 -0.138 0.037 0.438 12 K N -2.629 117.712 120.400 -0.100 0.000 2.266 12 K HA -0.018 4.265 4.320 -0.063 0.000 0.209 12 K C 1.234 177.801 176.600 -0.056 0.000 1.065 12 K CA 1.201 57.444 56.287 -0.073 0.000 0.946 12 K CB 0.457 32.909 32.500 -0.080 0.000 1.069 12 K HN -0.533 7.450 8.250 -0.118 0.197 0.472 13 L N -0.227 120.961 121.223 -0.057 0.000 1.921 13 L HA -0.254 4.064 4.340 -0.036 0.000 0.219 13 L C 0.759 177.608 176.870 -0.035 0.000 1.081 13 L CA 2.286 57.101 54.840 -0.042 0.000 0.771 13 L CB -0.148 41.886 42.059 -0.041 0.000 0.888 13 L HN -0.634 7.504 8.230 -0.070 0.050 0.433 14 L N 0.000 121.202 121.223 -0.035 0.000 2.949 14 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 14 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 14 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 14 L HN 0.000 8.157 8.230 -0.040 0.049 0.502