============================================================================= 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 6 1.000 29.425 51.734 32.805 -99.200 -91.000 TRP 9 1.040 24.443 59.778 31.164 -99.200 -91.000 TRP6 9 1.020 22.424 58.831 31.934 -99.200 -91.000 TYR 10 0.840 20.012 64.709 24.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj4C1 LEU 1 HA 0.03 -0.09 0.23 -0.75 4.35 3.77 2bj4C1 LEU 1 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2bj4C1 LEU 1 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 2bj4C1 LEU 1 HG 0.23 0.03 -0.12 -0.04 1.64 1.74 2bj4C1 LEU 1 HD13 -0.00 0.00 0.01 -0.04 0.93 0.89 2bj4C1 LEU 1 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 2bj4C1 THR 2 H 0.07 0.11 0.13 -0.55 8.28 8.04 2bj4C1 THR 2 HA 0.10 0.24 0.62 -0.75 4.39 4.60 2bj4C1 THR 2 HB 0.06 -0.09 0.21 -0.04 4.32 4.46 2bj4C1 THR 2 HG23 0.02 0.05 -0.13 -0.04 1.22 1.11 2bj4C1 SER 3 H 0.14 0.19 0.14 -0.55 8.46 8.38 2bj4C1 SER 3 HA 0.29 0.09 0.38 -0.75 4.49 4.50 2bj4C1 SER 3 HB2 0.33 0.07 0.05 -0.04 3.95 4.35 2bj4C1 SER 3 HB3 0.16 0.02 0.13 -0.04 3.93 4.20 2bj4C1 ARG 4 H 0.05 -0.00 -0.31 -0.55 8.46 7.65 2bj4C1 ARG 4 HA -0.82 0.13 0.41 -0.75 4.34 3.30 2bj4C1 ARG 4 HB2 -0.22 -0.09 0.03 -0.04 1.90 1.58 2bj4C1 ARG 4 HB3 -0.36 0.06 -0.08 -0.04 1.80 1.38 2bj4C1 ARG 4 HG2 -0.93 -0.04 0.02 -0.04 1.67 0.67 2bj4C1 ARG 4 HG3 -0.45 -0.01 0.01 -0.04 1.67 1.18 2bj4C1 ARG 4 HD2 -0.76 0.02 0.01 -0.04 3.22 2.45 2bj4C1 ARG 4 HD3 -2.45 0.06 0.06 -0.04 3.22 0.85 2bj4C1 ASP 5 H 0.09 0.39 -0.29 -0.55 8.40 8.05 2bj4C1 ASP 5 HA -0.10 0.09 0.51 -0.75 4.63 4.37 2bj4C1 ASP 5 HB2 -0.07 0.12 0.08 -0.04 2.71 2.81 2bj4C1 ASP 5 HB3 -0.26 -0.02 0.15 -0.04 2.70 2.53 2bj4C1 PHE 6 H 0.43 0.56 -0.42 -0.55 8.34 8.35 2bj4C1 PHE 6 HA 0.10 0.10 0.93 -0.75 4.62 5.00 2bj4C1 PHE 6 HB2 0.15 0.06 0.07 -0.04 3.15 3.39 2bj4C1 PHE 6 HB3 0.08 -0.08 0.02 -0.04 3.06 3.04 2bj4C1 PHE 6 HD2 0.06 0.02 -0.08 -0.04 7.28 7.24 2bj4C1 PHE 6 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 2bj4C1 PHE 6 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.22 2bj4C1 GLY 7 H 0.20 0.04 0.12 -0.55 8.43 8.25 2bj4C1 GLY 7 HA2 0.07 -0.04 0.34 -0.51 4.01 3.87 2bj4C1 GLY 7 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 2bj4C1 SER 8 H -0.12 0.07 0.18 -0.55 8.46 8.05 2bj4C1 SER 8 HA 0.12 0.18 0.76 -0.75 4.49 4.78 2bj4C1 SER 8 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 2bj4C1 SER 8 HB3 -0.14 -0.04 0.07 -0.04 3.93 3.78 2bj4C1 TRP 9 H 0.24 0.25 0.17 -0.55 7.97 8.08 2bj4C1 TRP 9 HA -0.07 0.10 0.80 -0.75 4.62 4.69 2bj4C1 TRP 9 HB2 0.01 0.08 0.04 -0.04 3.23 3.32 2bj4C1 TRP 9 HB3 0.02 -0.09 0.08 -0.04 3.23 3.20 2bj4C1 TRP 9 HD1 -0.00 0.01 -0.37 -0.04 7.22 6.82 2bj4C1 TRP 9 HE1 0.05 0.63 -0.00 -0.04 10.20 10.83 2bj4C1 TRP 9 HE3 0.03 -0.07 0.03 -0.04 7.59 7.55 2bj4C1 TRP 9 HZ2 0.05 0.06 -0.61 -0.04 7.44 6.91 2bj4C1 TRP 9 HZ3 0.03 -0.04 -0.01 -0.04 7.13 7.07 2bj4C1 TRP 9 HH2 0.03 -0.09 -0.09 -0.04 7.19 7.00 2bj4C1 TYR 10 H 0.08 0.14 0.11 -0.55 8.29 8.07 2bj4C1 TYR 10 HA 0.06 0.09 0.54 -0.75 4.56 4.49 2bj4C1 TYR 10 HB2 0.08 -0.03 0.11 -0.04 3.06 3.18 2bj4C1 TYR 10 HB3 0.05 0.02 -0.01 -0.04 2.98 3.00 2bj4C1 TYR 10 HD2 0.02 0.01 0.05 -0.04 7.15 7.19 2bj4C1 TYR 10 HE2 -0.01 0.00 0.00 -0.04 6.85 6.80 2bj4C1 ALA 11 H 0.31 0.10 -0.25 -0.55 8.40 8.01 2bj4C1 ALA 11 HA 0.12 0.29 0.70 -0.75 4.34 4.70 2bj4C1 ALA 11 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46