============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 3 0.900 62.585 41.788 97.510 -99.200 -91.000 HIS 4 0.900 67.996 45.382 93.657 -99.200 -91.000 HIS 11 0.900 68.137 52.301 103.217 -99.200 -91.000 PHE 12 1.000 63.279 60.528 98.174 -99.200 -91.000 TYR 19 0.840 59.537 69.909 102.909 -99.200 -91.000 TRP 37 1.040 38.629 57.852 99.962 -99.200 -91.000 TRP6 37 1.020 38.407 57.082 97.741 -99.200 -91.000 TRP 48 1.040 40.166 58.018 107.571 -99.200 -91.000 TRP6 48 1.020 41.692 56.215 107.770 -99.200 -91.000 PHE 50 1.000 43.506 61.041 106.039 -99.200 -91.000 PHE 65 1.000 49.893 79.618 119.683 -99.200 -91.000 TRP 67 1.040 57.320 71.786 120.042 -99.200 -91.000 TRP6 67 1.020 58.718 69.928 119.574 -99.200 -91.000 TYR 71 0.840 63.969 76.508 109.937 -99.200 -91.000 HIS 78 0.900 50.586 70.839 97.572 -99.200 -91.000 PHE 79 1.000 52.037 71.704 107.636 -99.200 -91.000 HIS 87 0.900 33.324 62.684 122.817 -99.200 -91.000 TYR 90 0.840 28.917 50.838 123.651 -99.200 -91.000 TYR 117 0.840 31.821 46.817 115.282 -99.200 -91.000 PHE 120 1.000 37.745 46.764 119.162 -99.200 -91.000 PHE 133 1.000 41.672 62.754 119.122 -99.200 -91.000 TRP 135 1.040 40.323 52.348 118.197 -99.200 -91.000 TRP6 135 1.020 38.083 52.599 117.476 -99.200 -91.000 TYR 141 0.840 50.026 58.766 114.661 -99.200 -91.000 PHE 161 1.000 50.348 69.484 116.110 -99.200 -91.000 HIS 162 0.900 49.108 73.886 123.853 -99.200 -91.000 TYR 163 0.840 48.629 67.038 118.939 -99.200 -91.000 HIS 168 0.900 40.162 75.450 121.909 -99.200 -91.000 HIS 173 0.900 41.093 81.093 111.154 -99.200 -91.000 TYR 190 0.840 59.334 67.721 94.201 -99.200 -91.000