============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 14 0.900 59.146 -5.189 76.878 -99.200 -91.000 TYR 22 0.840 48.185 -2.437 86.054 -99.200 -91.000 HIS 24 0.900 45.008 -11.441 82.077 -99.200 -91.000 HIS 34 0.900 56.127 -2.538 93.903 -99.200 -91.000 PHE 37 1.000 52.941 1.542 87.425 -99.200 -91.000 TRP 46 1.040 43.950 11.103 85.595 -99.200 -91.000 TRP6 46 1.020 45.779 10.153 86.749 -99.200 -91.000 HIS 65 0.900 46.733 2.810 96.086 -99.200 -91.000 TRP 68 1.040 44.020 1.936 101.502 -99.200 -91.000 TRP6 68 1.020 42.872 2.188 99.424 -99.200 -91.000 PHE 73 1.000 38.988 -1.428 96.467 -99.200 -91.000 TRP 76 1.040 39.616 -5.216 91.399 -99.200 -91.000 TRP6 76 1.020 37.501 -4.222 91.714 -99.200 -91.000 TRP 78 1.040 42.073 -5.436 87.006 -99.200 -91.000 TRP6 78 1.020 40.954 -3.437 87.465 -99.200 -91.000 PHE 84 1.000 39.835 -1.443 72.705 -99.200 -91.000 TRP 91 1.040 48.134 6.584 75.505 -99.200 -91.000 TRP6 91 1.020 48.361 8.910 75.326 -99.200 -91.000 PHE 92 1.000 50.036 -1.191 74.106 -99.200 -91.000 TRP 93 1.040 43.585 4.832 75.411 -99.200 -91.000 TRP6 93 1.020 42.732 6.132 77.189 -99.200 -91.000 PHE 104 1.000 37.068 2.121 100.271 -99.200 -91.000 TYR 107 0.840 32.046 4.921 103.890 -99.200 -91.000 TYR 112 0.840 33.939 -0.514 93.151 -99.200 -91.000 HIS 115 0.900 33.068 0.218 81.015 -99.200 -91.000 PHE 116 1.000 37.160 -0.398 87.324 -99.200 -91.000 HIS 118 0.900 42.579 0.020 84.379 -99.200 -91.000 PHE 120 1.000 47.633 -0.207 81.620 -99.200 -91.000 PHE 122 1.000 53.730 0.051 78.549 -99.200 -91.000 PHE 133 1.000 40.586 8.238 82.456 -99.200 -91.000 PHE 140 1.000 29.752 8.631 95.116 -99.200 -91.000