============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 43.913 -28.241 53.534 -99.200 -91.000 HIS 4 0.900 27.090 -28.900 46.720 -99.200 -91.000 PHE 5 1.000 25.323 -30.853 49.985 -99.200 -91.000 TYR 7 0.840 35.461 -31.891 51.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1bJ1 PHE 102 HA 0.03 -0.13 -0.04 -0.75 4.62 3.72 3m1bJ1 PHE 102 HB2 0.01 -0.05 -0.02 -0.04 3.15 3.05 3m1bJ1 PHE 102 HB3 0.01 0.10 -0.08 -0.04 3.06 3.04 3m1bJ1 PHE 102 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.23 3m1bJ1 PHE 102 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 3m1bJ1 PHE 102 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 3m1bJ1 THR 104 HA 0.11 -0.14 0.22 -0.75 4.39 3.82 3m1bJ1 THR 104 HB 0.05 -0.04 0.01 -0.04 4.32 4.31 3m1bJ1 THR 104 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 3m1bJ1 GLY 105 H 0.21 -0.04 0.01 -0.55 8.43 8.06 3m1bJ1 GLY 105 HA2 0.20 0.09 0.51 -0.51 4.01 4.29 3m1bJ1 GLY 105 HA3 0.46 0.31 0.32 -0.51 4.01 4.59 3m1bJ1 HIS 106 H 0.05 0.13 0.15 -0.55 8.41 8.20 3m1bJ1 HIS 106 HA -0.13 0.15 0.57 -0.75 4.63 4.46 3m1bJ1 HIS 106 HB2 -0.19 0.05 0.11 -0.04 3.26 3.19 3m1bJ1 HIS 106 HB3 -0.26 -0.04 0.15 -0.04 3.20 3.00 3m1bJ1 HIS 106 HD2 -0.19 0.02 0.03 -0.04 6.97 6.79 3m1bJ1 HIS 106 HE1 -0.65 -0.02 -0.04 -0.04 7.75 7.00 3m1bJ1 PHE 107 H 0.18 0.10 -0.09 -0.55 8.34 7.97 3m1bJ1 PHE 107 HA -0.03 0.20 0.81 -0.75 4.62 4.84 3m1bJ1 PHE 107 HB2 0.11 0.00 0.11 -0.04 3.15 3.33 3m1bJ1 PHE 107 HB3 0.07 -0.00 0.19 -0.04 3.06 3.28 3m1bJ1 PHE 107 HD2 0.07 0.02 0.01 -0.04 7.28 7.34 3m1bJ1 PHE 107 HE2 0.07 -0.01 -0.02 -0.04 7.38 7.39 3m1bJ1 PHE 107 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.37 3m1bJ1 GLY 108 H 0.06 0.32 -0.74 -0.55 8.43 7.52 3m1bJ1 GLY 108 HA2 0.07 0.11 0.12 -0.51 4.01 3.80 3m1bJ1 GLY 108 HA3 0.09 0.16 0.49 -0.51 4.01 4.24 3m1bJ1 TYR 111 HA -0.04 -0.06 0.25 -0.75 4.56 3.96 3m1bJ1 TYR 111 HB2 0.00 0.04 0.03 -0.04 3.06 3.09 3m1bJ1 TYR 111 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.92 3m1bJ1 TYR 111 HD2 0.02 0.04 -0.38 -0.04 7.15 6.79 3m1bJ1 TYR 111 HE2 0.05 0.03 0.21 -0.04 6.85 7.10 3m1bJ1 PRO 112 HA -0.53 0.01 0.34 -0.51 4.44 3.75 3m1bJ1 PRO 112 HB2 -0.29 0.03 -0.02 -0.04 2.28 1.97 3m1bJ1 PRO 112 HB3 -0.86 0.01 0.10 -0.04 2.02 1.23 3m1bJ1 PRO 112 HG2 -0.13 0.01 0.06 -0.04 2.03 1.93 3m1bJ1 PRO 112 HG3 -0.22 -0.00 0.06 -0.04 2.03 1.83 3m1bJ1 PRO 112 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 3m1bJ1 PRO 112 HD3 -0.28 0.11 0.15 -0.04 3.65 3.59 3m1bJ1 CYS 113 H -0.13 0.22 0.09 -0.55 8.50 8.13 3m1bJ1 CYS 113 HA -0.04 0.07 0.33 -0.75 4.58 4.18 3m1bJ1 CYS 113 HB2 -0.01 -0.06 0.05 -0.04 2.97 2.91 3m1bJ1 CYS 113 HB3 -0.01 0.18 -0.10 -0.04 2.97 3.00