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 2jm6_1_A DATA FIRST_RESID 68 DATA SEQUENCE PADLKDECAQ LRRIGDKVNL RQKLLNM 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 68 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 68 P C 0.000 177.300 177.300 -0.000 0.000 1.155 68 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 68 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 69 A N 0.070 122.890 122.820 -0.000 0.000 2.119 69 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 69 A C 1.120 178.704 177.584 -0.000 0.000 1.153 69 A CA 2.081 54.118 52.037 -0.000 0.000 0.692 69 A CB -0.791 18.209 19.000 -0.000 0.000 0.799 69 A HN 0.278 8.428 8.150 -0.000 0.000 0.458 70 D N -3.244 117.156 120.400 -0.000 0.000 2.371 70 D HA -0.207 4.433 4.640 -0.000 0.000 0.221 70 D C 0.866 177.166 176.300 -0.000 0.000 0.986 70 D CA 1.292 55.292 54.000 -0.000 0.000 0.899 70 D CB -0.916 39.884 40.800 -0.000 0.000 0.902 70 D HN 0.502 8.830 8.370 -0.000 0.042 0.530 71 L N 0.555 121.778 121.223 -0.000 0.000 2.465 71 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 71 L C 1.115 177.985 176.870 -0.000 0.000 1.145 71 L CA 1.173 56.013 54.840 -0.000 0.000 0.834 71 L CB 0.066 42.125 42.059 -0.000 0.000 0.944 71 L HN -0.554 7.488 8.230 -0.000 0.188 0.451 72 K N 0.474 120.874 120.400 -0.000 0.000 2.032 72 K HA -0.363 3.957 4.320 -0.000 0.000 0.209 72 K C 1.548 178.148 176.600 -0.000 0.000 1.048 72 K CA 3.634 59.921 56.287 -0.000 0.000 0.927 72 K CB -0.499 32.001 32.500 -0.000 0.000 0.712 72 K HN -0.349 7.729 8.250 -0.000 0.172 0.441 73 D N -2.091 118.309 120.400 -0.000 0.000 2.234 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 73 D C 2.340 178.640 176.300 -0.000 0.000 0.962 73 D CA 3.405 57.406 54.000 -0.000 0.000 0.855 73 D CB -0.252 40.548 40.800 -0.000 0.000 0.951 73 D HN -0.549 7.821 8.370 -0.000 0.000 0.500 74 E N -0.086 120.114 120.200 -0.000 0.000 2.028 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 74 E C 2.266 178.866 176.600 -0.000 0.000 0.984 74 E CA 2.659 59.059 56.400 -0.000 0.000 0.800 74 E CB -0.175 29.525 29.700 -0.000 0.000 0.758 74 E HN -0.517 7.705 8.360 -0.000 0.138 0.448 75 C N -2.011 117.289 119.300 -0.000 0.000 2.419 75 C HA -0.189 4.271 4.460 -0.000 0.000 0.281 75 C C 1.827 176.817 174.990 -0.000 0.000 1.336 75 C CA 2.459 61.477 59.018 -0.000 0.000 1.770 75 C CB -0.791 26.949 27.740 -0.000 0.000 1.929 75 C HN 0.556 8.679 8.230 -0.000 0.107 0.509 76 A N 0.873 123.693 122.820 -0.000 0.000 1.908 76 A HA -0.381 3.939 4.320 -0.000 0.000 0.218 76 A C 1.890 179.474 177.584 -0.000 0.000 1.181 76 A CA 3.259 55.296 52.037 -0.000 0.000 0.627 76 A CB -1.036 17.964 19.000 -0.000 0.000 0.818 76 A HN -0.149 7.978 8.150 -0.000 0.023 0.445 77 Q N -1.128 118.672 119.800 -0.000 0.000 2.020 77 Q HA -0.326 4.014 4.340 -0.000 0.000 0.202 77 Q C 2.338 178.338 176.000 -0.000 0.000 0.982 77 Q CA 2.895 58.698 55.803 -0.000 0.000 0.838 77 Q CB -0.189 28.549 28.738 -0.000 0.000 0.899 77 Q HN -0.658 7.513 8.270 -0.000 0.100 0.423 78 L N -0.793 120.430 121.223 -0.000 0.000 2.043 78 L HA -0.451 3.889 4.340 -0.000 0.000 0.212 78 L C 2.066 178.936 176.870 -0.000 0.000 1.075 78 L CA 3.090 57.930 54.840 -0.000 0.000 0.752 78 L CB -0.156 41.903 42.059 -0.000 0.000 0.891 78 L HN -0.570 7.660 8.230 -0.000 0.000 0.432 79 R N -2.040 118.460 120.500 -0.000 0.000 2.070 79 R HA -0.382 3.958 4.340 -0.000 0.000 0.233 79 R C 2.483 178.783 176.300 -0.000 0.000 1.137 79 R CA 3.735 59.835 56.100 -0.000 0.000 0.945 79 R CB -0.362 29.938 30.300 -0.000 0.000 0.845 79 R HN -0.102 8.159 8.270 -0.000 0.009 0.430 80 R N -1.448 119.052 120.500 -0.000 0.000 2.096 80 R HA -0.206 4.307 4.340 -0.000 -0.173 0.235 80 R C 2.723 179.023 176.300 -0.000 0.000 1.127 80 R CA 2.012 58.112 56.100 -0.000 0.000 0.968 80 R CB -0.709 29.591 30.300 -0.000 0.000 0.861 80 R HN -0.421 7.849 8.270 -0.000 0.000 0.440 81 I N -1.609 118.961 120.570 -0.000 0.000 2.315 81 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 81 I C 2.209 178.326 176.117 -0.000 0.000 1.117 81 I CA 1.682 62.983 61.300 -0.000 0.000 1.404 81 I CB -1.779 36.221 38.000 -0.000 0.000 1.071 81 I HN 0.539 8.631 8.210 -0.000 0.118 0.419 82 G N -0.151 108.649 108.800 -0.000 0.000 2.402 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 82 G C 0.987 175.887 174.900 -0.000 0.000 1.162 82 G CA 2.123 47.223 45.100 -0.000 0.000 0.777 82 G HN -0.121 8.071 8.290 -0.000 0.098 0.539 83 D N 2.259 122.659 120.400 -0.000 0.000 2.144 83 D HA -0.243 4.397 4.640 -0.000 0.000 0.200 83 D C 2.382 178.682 176.300 -0.000 0.000 0.978 83 D CA 3.625 57.626 54.000 -0.000 0.000 0.833 83 D CB -0.017 40.783 40.800 -0.000 0.000 0.961 83 D HN -0.213 8.077 8.370 -0.000 0.080 0.470 84 K N 0.053 120.453 120.400 -0.000 0.000 2.148 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 84 K C 2.405 179.005 176.600 -0.000 0.000 1.050 84 K CA 3.048 59.335 56.287 -0.000 0.000 0.942 84 K CB -0.264 32.236 32.500 -0.000 0.000 0.724 84 K HN -0.158 8.092 8.250 -0.000 0.000 0.446 85 V N 0.753 120.667 119.914 -0.000 0.000 2.270 85 V HA -0.443 3.677 4.120 -0.000 0.000 0.245 85 V C 1.995 178.089 176.094 -0.000 0.000 1.043 85 V CA 3.864 66.164 62.300 -0.000 0.000 1.014 85 V CB -0.815 31.008 31.823 -0.000 0.000 0.645 85 V HN -0.341 7.743 8.190 -0.000 0.106 0.447 86 N N -0.662 118.038 118.700 -0.000 0.000 2.166 86 N HA -0.280 4.460 4.740 -0.000 0.000 0.186 86 N C 2.429 177.939 175.510 -0.000 0.000 1.019 86 N CA 3.346 56.396 53.050 -0.000 0.000 0.856 86 N CB 0.205 38.692 38.487 -0.000 0.000 0.993 86 N HN -0.536 7.844 8.380 -0.000 0.000 0.426 87 L N 0.000 121.223 121.223 -0.000 0.000 1.994 87 L HA -0.303 4.037 4.340 -0.000 0.000 0.208 87 L C 1.674 178.544 176.870 -0.000 0.000 1.071 87 L CA 3.475 58.315 54.840 -0.000 0.000 0.745 87 L CB -0.783 41.276 42.059 -0.000 0.000 0.892 87 L HN 0.312 8.429 8.230 -0.000 0.113 0.431 88 R N -1.557 118.943 120.500 -0.000 0.000 2.070 88 R HA -0.387 3.953 4.340 -0.000 0.000 0.233 88 R C 2.682 178.982 176.300 -0.000 0.000 1.137 88 R CA 3.040 59.140 56.100 -0.000 0.000 0.945 88 R CB -0.657 29.643 30.300 -0.000 0.000 0.845 88 R HN -0.081 8.189 8.270 -0.000 0.000 0.430 89 Q N -1.545 118.255 119.800 -0.000 0.000 2.226 89 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 89 Q C 2.755 178.755 176.000 -0.000 0.000 0.975 89 Q CA 2.689 58.492 55.803 -0.000 0.000 0.866 89 Q CB -0.789 27.949 28.738 -0.000 0.000 0.915 89 Q HN 0.101 8.371 8.270 -0.000 0.000 0.440 90 K N 0.715 121.115 120.400 -0.000 0.000 2.001 90 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 90 K C 2.230 178.830 176.600 -0.000 0.000 1.048 90 K CA 2.528 58.815 56.287 -0.000 0.000 0.932 90 K CB -0.252 32.248 32.500 -0.000 0.000 0.715 90 K HN -0.249 7.884 8.250 -0.000 0.117 0.437 91 L N -1.964 119.259 121.223 -0.000 0.000 2.217 91 L HA -0.101 4.323 4.340 -0.000 -0.084 0.211 91 L C 2.863 179.733 176.870 -0.000 0.000 1.107 91 L CA 1.700 56.540 54.840 -0.000 0.000 0.783 91 L CB -1.071 40.989 42.059 -0.000 0.000 0.919 91 L HN -0.652 7.578 8.230 -0.000 0.000 0.442 92 L N -1.867 119.356 121.223 -0.000 0.000 2.042 92 L HA -0.402 3.938 4.340 -0.000 0.000 0.210 92 L C 1.542 178.412 176.870 -0.000 0.000 1.076 92 L CA 2.804 57.644 54.840 -0.000 0.000 0.749 92 L CB 0.033 42.092 42.059 -0.000 0.000 0.893 92 L HN -0.088 8.047 8.230 -0.000 0.095 0.432 93 N N -2.595 116.105 118.700 -0.000 0.000 2.176 93 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 93 N C 0.001 175.511 175.510 -0.000 0.000 1.043 93 N CA 2.056 55.106 53.050 -0.000 0.000 0.851 93 N CB 1.529 40.016 38.487 -0.000 0.000 1.018 93 N HN -0.692 7.583 8.380 -0.000 0.105 0.436 94 M N 0.000 119.600 119.600 -0.000 0.000 2.572 94 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 94 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 94 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 94 M HN 0.000 8.290 8.290 -0.000 0.000 0.411