============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 -3.957 -26.786 11.956 -99.200 -91.000 TRP 7 1.040 0.850 -26.221 9.552 -99.200 -91.000 TRP6 7 1.020 1.456 -26.237 11.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dabB1 GLU 17 HA 0.03 -0.03 0.12 -0.75 4.29 3.66 3dabB1 GLU 17 HB2 0.02 -0.17 0.12 -0.04 2.09 2.02 3dabB1 GLU 17 HB3 0.02 0.03 0.05 -0.04 1.99 2.04 3dabB1 GLU 17 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 3dabB1 GLU 17 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3dabB1 THR 18 H 0.03 0.13 0.09 -0.55 8.28 7.98 3dabB1 THR 18 HA 0.07 0.23 0.88 -0.75 4.39 4.82 3dabB1 THR 18 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 3dabB1 THR 18 HG23 0.07 -0.05 -0.03 -0.04 1.22 1.17 3dabB1 PHE 19 H 0.20 0.23 0.15 -0.55 8.34 8.38 3dabB1 PHE 19 HA 0.07 0.11 0.28 -0.75 4.62 4.33 3dabB1 PHE 19 HB2 0.01 0.08 0.13 -0.04 3.15 3.33 3dabB1 PHE 19 HB3 -0.00 -0.05 0.16 -0.04 3.06 3.13 3dabB1 PHE 19 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 3dabB1 PHE 19 HE2 -0.19 0.03 -0.04 -0.04 7.38 7.14 3dabB1 PHE 19 HZ -0.99 0.04 -0.02 -0.04 7.32 6.31 3dabB1 SER 20 H 0.16 0.09 -0.11 -0.55 8.46 8.06 3dabB1 SER 20 HA -0.08 0.10 0.36 -0.75 4.49 4.11 3dabB1 SER 20 HB2 0.06 0.07 0.03 -0.04 3.95 4.07 3dabB1 SER 20 HB3 0.12 0.03 0.09 -0.04 3.93 4.13 3dabB1 ASP 21 H 0.02 0.04 -0.26 -0.55 8.40 7.65 3dabB1 ASP 21 HA 0.00 0.08 0.46 -0.75 4.63 4.42 3dabB1 ASP 21 HB2 0.01 0.01 0.15 -0.04 2.71 2.85 3dabB1 ASP 21 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 3dabB1 LEU 22 H -0.04 0.49 -0.10 -0.55 8.37 8.17 3dabB1 LEU 22 HA -0.04 0.05 0.51 -0.75 4.35 4.12 3dabB1 LEU 22 HB2 -0.06 0.08 0.11 -0.04 1.64 1.72 3dabB1 LEU 22 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 3dabB1 LEU 22 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 3dabB1 LEU 22 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 3dabB1 LEU 22 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 3dabB1 TRP 23 H -0.14 0.59 -0.03 -0.55 7.97 7.84 3dabB1 TRP 23 HA -0.24 0.03 0.37 -0.75 4.62 4.02 3dabB1 TRP 23 HB2 -1.09 -0.00 0.09 -0.04 3.23 2.19 3dabB1 TRP 23 HB3 -0.37 0.03 0.13 -0.04 3.23 2.98 3dabB1 TRP 23 HD1 -0.06 0.01 -0.16 -0.04 7.22 6.97 3dabB1 TRP 23 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 3dabB1 TRP 23 HE3 -0.18 -0.01 -0.01 -0.04 7.59 7.35 3dabB1 TRP 23 HZ2 0.04 -0.00 -0.01 -0.04 7.44 7.43 3dabB1 TRP 23 HZ3 0.13 -0.02 -0.01 -0.04 7.13 7.19 3dabB1 TRP 23 HH2 0.07 -0.01 -0.00 -0.04 7.19 7.20 3dabB1 LYS 24 H 0.03 0.50 -0.16 -0.55 8.42 8.24 3dabB1 LYS 24 HA 0.00 0.02 0.38 -0.75 4.32 3.97 3dabB1 LYS 24 HB2 0.00 0.09 0.13 -0.04 1.87 2.05 3dabB1 LYS 24 HB3 0.00 -0.04 0.04 -0.04 1.79 1.74 3dabB1 LYS 24 HG2 0.07 -0.04 0.04 -0.04 1.46 1.49 3dabB1 LYS 24 HG3 0.10 0.07 0.09 -0.04 1.46 1.67 3dabB1 LEU 25 H -0.09 0.28 -0.50 -0.55 8.37 7.51 3dabB1 LEU 25 HA -0.07 0.01 0.44 -0.75 4.35 3.98 3dabB1 LEU 25 HB2 -0.09 0.19 0.09 -0.04 1.64 1.79 3dabB1 LEU 25 HB3 -0.07 -0.09 0.09 -0.04 1.64 1.52 3dabB1 LEU 25 HG -0.04 0.22 0.11 -0.04 1.64 1.88 3dabB1 LEU 25 HD13 -0.03 -0.05 0.03 -0.04 0.93 0.83 3dabB1 LEU 25 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 3dabB1 LEU 26 H -0.30 0.42 -0.30 -0.55 8.37 7.65 3dabB1 LEU 26 HA -0.21 -0.01 0.45 -0.75 4.35 3.82 3dabB1 LEU 26 HB2 -0.66 0.10 0.16 -0.04 1.64 1.20 3dabB1 LEU 26 HB3 -0.43 0.05 0.03 -0.04 1.64 1.25 3dabB1 LEU 26 HG -0.53 0.07 0.11 -0.04 1.64 1.25 3dabB1 LEU 26 HD13 -1.40 -0.03 0.04 -0.04 0.93 -0.50 3dabB1 LEU 26 HD23 -0.25 -0.03 0.01 -0.04 0.89 0.58 3dabB1 PRO 27 HA -0.09 0.10 0.59 -0.51 4.44 4.53 3dabB1 PRO 27 HB2 -0.06 -0.08 0.04 -0.04 2.28 2.13 3dabB1 PRO 27 HB3 -0.06 0.04 0.13 -0.04 2.02 2.08 3dabB1 PRO 27 HG2 -0.09 0.01 0.03 -0.04 2.03 1.95 3dabB1 PRO 27 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 3dabB1 PRO 27 HD2 -0.15 0.04 0.24 -0.04 3.68 3.76 3dabB1 PRO 27 HD3 -0.11 0.22 0.25 -0.04 3.65 3.96 3dabB1 GLU 28 H -0.05 0.11 0.07 -0.55 8.60 8.17 3dabB1 GLU 28 HA -0.06 0.20 0.54 -0.75 4.29 4.22 3dabB1 GLU 28 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 3dabB1 GLU 28 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 3dabB1 GLU 28 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3dabB1 GLU 28 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.31