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 2jq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLSLIPHAIN AVSAIAKHN 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 4.528 4.527 0.002 0.000 0.279 1 F C 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 L N -0.537 120.726 121.223 0.066 0.000 5.188 2 L HA -0.284 4.069 4.340 0.022 0.000 0.431 2 L C -0.488 176.418 176.870 0.059 0.000 1.017 2 L CA 1.017 55.888 54.840 0.052 0.000 1.195 2 L CB -0.262 41.838 42.059 0.069 0.000 1.860 2 L HN -0.301 7.919 8.230 -0.016 0.000 0.691 3 S N 0.299 116.047 115.700 0.080 0.000 3.305 3 S HA -0.040 4.479 4.470 0.082 0.000 0.248 3 S C -0.725 173.915 174.600 0.066 0.000 1.288 3 S CA 1.886 60.134 58.200 0.080 0.000 1.249 3 S CB -1.284 61.985 63.200 0.115 0.000 1.116 3 S HN 0.399 8.638 8.310 0.106 0.135 0.465 4 L N -0.797 120.464 121.223 0.064 0.000 2.885 4 L HA 0.271 4.693 4.340 0.135 0.000 0.251 4 L C 0.275 177.187 176.870 0.070 0.000 1.071 4 L CA 0.910 55.796 54.840 0.077 0.000 0.956 4 L CB 1.168 43.240 42.059 0.020 0.000 1.483 4 L HN 0.201 8.340 8.230 0.052 0.123 0.525 5 I N -0.349 120.250 120.570 0.049 0.000 2.406 5 I HA -0.076 4.105 4.170 0.019 0.000 0.249 5 I C -1.202 174.942 176.117 0.045 0.000 1.122 5 I CA 5.317 66.638 61.300 0.033 0.000 1.431 5 I CB -2.130 35.884 38.000 0.024 0.000 1.087 5 I HN -0.697 7.540 8.210 0.045 0.000 0.424 6 P HA 0.070 4.522 4.420 0.052 0.000 0.251 6 P C -0.560 176.814 177.300 0.123 0.000 1.223 6 P CA 1.544 64.687 63.100 0.072 0.000 0.796 6 P CB -0.563 31.175 31.700 0.063 0.000 1.068 7 H N -0.804 118.271 119.070 0.008 0.000 2.355 7 H HA -0.059 4.503 4.556 0.009 0.000 0.303 7 H C 0.879 176.209 175.328 0.003 0.000 1.061 7 H CA 1.319 57.370 56.048 0.007 0.000 1.368 7 H CB 0.205 29.969 29.762 0.005 0.000 1.412 7 H HN -0.284 7.930 8.280 0.182 0.175 0.523 8 A N -0.887 121.839 122.820 -0.158 0.000 1.933 8 A HA -0.236 3.848 4.320 -0.394 0.000 0.218 8 A C 2.040 179.564 177.584 -0.100 0.000 1.175 8 A CA 2.881 54.785 52.037 -0.222 0.000 0.628 8 A CB -0.712 18.209 19.000 -0.133 0.000 0.814 8 A HN -0.639 7.489 8.150 -0.036 0.000 0.444 9 I N -3.783 116.769 120.570 -0.030 0.000 2.756 9 I HA -0.407 3.754 4.170 -0.014 0.000 0.262 9 I C 0.914 177.037 176.117 0.009 0.000 1.225 9 I CA 2.232 63.529 61.300 -0.005 0.000 1.472 9 I CB -0.432 37.575 38.000 0.012 0.000 1.094 9 I HN -0.414 7.777 8.210 -0.010 0.013 0.454 10 N N 0.216 118.934 118.700 0.030 0.000 2.387 10 N HA -0.015 4.751 4.740 0.044 0.000 0.176 10 N C 1.595 177.128 175.510 0.038 0.000 1.022 10 N CA 1.876 54.961 53.050 0.058 0.000 0.883 10 N CB 0.147 38.709 38.487 0.125 0.000 1.019 10 N HN -0.506 7.702 8.380 0.033 0.192 0.435 11 A N 1.081 123.894 122.820 -0.012 0.000 2.076 11 A HA -0.189 4.140 4.320 0.015 0.000 0.220 11 A C 1.543 179.116 177.584 -0.018 0.000 1.160 11 A CA 2.630 54.645 52.037 -0.036 0.000 0.653 11 A CB -0.794 18.111 19.000 -0.158 0.000 0.801 11 A HN -0.143 7.886 8.150 -0.061 0.084 0.455 12 V N -3.303 116.600 119.914 -0.017 0.000 3.241 12 V HA -0.462 3.653 4.120 -0.008 0.000 0.269 12 V C 1.412 177.513 176.094 0.011 0.000 1.151 12 V CA 2.839 65.135 62.300 -0.005 0.000 1.158 12 V CB -0.584 31.235 31.823 -0.007 0.000 0.764 12 V HN -0.543 7.585 8.190 -0.024 0.048 0.508 13 S N -0.783 114.929 115.700 0.019 0.000 2.492 13 S HA -0.033 4.452 4.470 0.025 0.000 0.218 13 S C 0.804 175.428 174.600 0.040 0.000 1.016 13 S CA 1.119 59.336 58.200 0.028 0.000 0.916 13 S CB -0.089 63.128 63.200 0.029 0.000 0.791 13 S HN 0.080 8.202 8.310 0.019 0.199 0.513 14 A N 2.908 125.753 122.820 0.042 0.000 1.929 14 A HA -0.181 4.181 4.320 0.070 0.000 0.216 14 A C 1.381 179.026 177.584 0.103 0.000 1.176 14 A CA 2.856 54.930 52.037 0.061 0.000 0.628 14 A CB -0.844 18.173 19.000 0.029 0.000 0.816 14 A HN -0.091 7.941 8.150 0.031 0.137 0.444 15 I N -0.982 119.631 120.570 0.073 0.000 2.069 15 I HA -0.591 3.651 4.170 0.119 0.000 0.237 15 I C 1.097 177.255 176.117 0.068 0.000 1.053 15 I CA 3.897 65.246 61.300 0.080 0.000 1.311 15 I CB 0.005 38.030 38.000 0.040 0.000 1.030 15 I HN -0.607 7.629 8.210 0.044 0.000 0.398 16 A N -1.840 121.006 122.820 0.043 0.000 1.908 16 A HA -0.328 4.002 4.320 0.017 0.000 0.218 16 A C 1.605 179.210 177.584 0.036 0.000 1.181 16 A CA 2.800 54.854 52.037 0.028 0.000 0.627 16 A CB -0.779 18.233 19.000 0.020 0.000 0.818 16 A HN -0.402 7.770 8.150 0.037 0.000 0.445 17 K N -3.255 117.179 120.400 0.057 0.000 2.167 17 K HA -0.231 4.115 4.320 0.043 0.000 0.203 17 K C 1.777 178.440 176.600 0.105 0.000 1.052 17 K CA 1.538 57.863 56.287 0.064 0.000 0.956 17 K CB 0.248 32.784 32.500 0.060 0.000 0.735 17 K HN 0.012 8.097 8.250 0.059 0.200 0.451 18 H N -2.095 116.979 119.070 0.006 0.000 2.495 18 H HA -0.146 4.414 4.556 0.007 0.000 0.287 18 H C 0.063 175.393 175.328 0.004 0.000 1.033 18 H CA 0.475 56.527 56.048 0.006 0.000 1.307 18 H CB 0.835 30.601 29.762 0.006 0.000 1.401 18 H HN 0.446 8.590 8.280 0.188 0.249 0.555 19 N N 0.000 118.654 118.700 -0.077 0.000 1.763 19 N HA 0.000 4.696 4.740 -0.073 0.000 0.220 19 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 19 N CB 0.000 38.420 38.487 -0.112 0.000 1.341 19 N HN 0.000 8.249 8.380 0.018 0.142 0.667