============================================================================= 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 2 1.000 -6.437 -8.399 34.802 -99.200 -91.000 TRP 6 1.040 -1.840 -9.605 37.607 -99.200 -91.000 TRP6 6 1.020 -1.176 -9.574 35.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dabH1 THR 18 HA 0.08 -0.02 0.23 -0.75 4.39 3.92 3dabH1 THR 18 HB 0.04 0.04 0.07 -0.04 4.32 4.43 3dabH1 THR 18 HG23 0.06 -0.15 -0.07 -0.04 1.22 1.03 3dabH1 PHE 19 H 0.21 0.15 0.12 -0.55 8.34 8.26 3dabH1 PHE 19 HA 0.08 0.12 0.44 -0.75 4.62 4.50 3dabH1 PHE 19 HB2 0.02 0.05 0.14 -0.04 3.15 3.32 3dabH1 PHE 19 HB3 0.00 -0.04 0.15 -0.04 3.06 3.13 3dabH1 PHE 19 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.19 3dabH1 PHE 19 HE2 -0.17 0.03 -0.03 -0.04 7.38 7.16 3dabH1 PHE 19 HZ -0.85 0.04 -0.02 -0.04 7.32 6.45 3dabH1 SER 20 H 0.15 0.08 -0.13 -0.55 8.46 8.01 3dabH1 SER 20 HA -0.06 0.09 0.33 -0.75 4.49 4.09 3dabH1 SER 20 HB2 0.06 0.07 -0.02 -0.04 3.95 4.01 3dabH1 SER 20 HB3 0.11 0.03 0.06 -0.04 3.93 4.08 3dabH1 ASP 21 H 0.02 0.06 -0.33 -0.55 8.40 7.61 3dabH1 ASP 21 HA 0.01 0.05 0.47 -0.75 4.63 4.40 3dabH1 ASP 21 HB2 0.01 0.22 0.12 -0.04 2.71 3.02 3dabH1 ASP 21 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 3dabH1 LEU 22 H -0.03 0.52 -0.09 -0.55 8.37 8.22 3dabH1 LEU 22 HA -0.04 0.04 0.45 -0.75 4.35 4.04 3dabH1 LEU 22 HB2 -0.07 0.09 0.19 -0.04 1.64 1.81 3dabH1 LEU 22 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.54 3dabH1 LEU 22 HG 0.00 0.07 0.04 -0.04 1.64 1.71 3dabH1 LEU 22 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 3dabH1 LEU 22 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3dabH1 TRP 23 H -0.12 0.55 -0.06 -0.55 7.97 7.80 3dabH1 TRP 23 HA -0.24 0.02 0.30 -0.75 4.62 3.94 3dabH1 TRP 23 HB2 -1.00 0.02 0.09 -0.04 3.23 2.30 3dabH1 TRP 23 HB3 -0.33 0.01 0.10 -0.04 3.23 2.98 3dabH1 TRP 23 HD1 -0.06 0.02 -0.19 -0.04 7.22 6.95 3dabH1 TRP 23 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.12 3dabH1 TRP 23 HE3 -0.27 -0.00 -0.00 -0.04 7.59 7.28 3dabH1 TRP 23 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.42 3dabH1 TRP 23 HZ3 0.13 -0.02 -0.01 -0.04 7.13 7.20 3dabH1 TRP 23 HH2 0.07 -0.02 -0.00 -0.04 7.19 7.20 3dabH1 LYS 24 H 0.04 0.47 -0.22 -0.55 8.42 8.16 3dabH1 LYS 24 HA 0.03 -0.00 0.34 -0.75 4.32 3.94 3dabH1 LYS 24 HB2 0.01 0.14 0.12 -0.04 1.87 2.09 3dabH1 LYS 24 HB3 0.00 -0.06 0.02 -0.04 1.79 1.72 3dabH1 LYS 24 HG2 0.06 -0.06 0.05 -0.04 1.46 1.47 3dabH1 LYS 24 HG3 0.10 0.04 0.11 -0.04 1.46 1.67 3dabH1 LYS 24 HD2 0.03 0.02 -0.07 -0.04 1.69 1.62 3dabH1 LYS 24 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3dabH1 LYS 24 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 3dabH1 LYS 24 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.91 3dabH1 LEU 25 H -0.10 0.34 -0.44 -0.55 8.37 7.62 3dabH1 LEU 25 HA -0.07 0.04 0.52 -0.75 4.35 4.09 3dabH1 LEU 25 HB2 -0.09 0.13 0.06 -0.04 1.64 1.70 3dabH1 LEU 25 HB3 -0.07 -0.09 0.12 -0.04 1.64 1.56 3dabH1 LEU 25 HG -0.04 0.30 0.09 -0.04 1.64 1.95 3dabH1 LEU 25 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.81 3dabH1 LEU 25 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 3dabH1 LEU 26 H -0.30 0.44 -0.26 -0.55 8.37 7.71 3dabH1 LEU 26 HA -0.22 0.01 0.54 -0.75 4.35 3.93 3dabH1 LEU 26 HB2 -0.67 0.10 0.17 -0.04 1.64 1.20 3dabH1 LEU 26 HB3 -0.44 0.03 0.01 -0.04 1.64 1.20 3dabH1 LEU 26 HG -0.51 0.08 0.07 -0.04 1.64 1.24 3dabH1 LEU 26 HD13 -1.56 -0.03 0.04 -0.04 0.93 -0.66 3dabH1 LEU 26 HD23 -0.28 -0.02 0.01 -0.04 0.89 0.56 3dabH1 PRO 27 HA -0.08 0.07 0.48 -0.51 4.44 4.40 3dabH1 PRO 27 HB2 -0.06 0.07 0.04 -0.04 2.28 2.29 3dabH1 PRO 27 HB3 -0.06 0.00 0.12 -0.04 2.02 2.04 3dabH1 PRO 27 HG2 -0.09 0.01 0.02 -0.04 2.03 1.94 3dabH1 PRO 27 HG3 -0.07 -0.01 0.08 -0.04 2.03 1.99 3dabH1 PRO 27 HD2 -0.14 0.01 0.25 -0.04 3.68 3.75 3dabH1 PRO 27 HD3 -0.11 0.23 0.29 -0.04 3.65 4.02 3dabH1 GLU 28 H -0.05 0.06 0.06 -0.55 8.60 8.12 3dabH1 GLU 28 HA -0.05 0.19 0.38 -0.75 4.29 4.04 3dabH1 GLU 28 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 3dabH1 GLU 28 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 3dabH1 GLU 28 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 3dabH1 GLU 28 HG3 -0.03 0.05 0.00 -0.04 2.34 2.32