============================================================================= 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. HIS 7 0.900 -14.563 -4.908 -9.894 -99.200 -91.000 TRP 9 1.040 -7.589 -6.301 -18.672 -99.200 -91.000 TRP6 9 1.020 -6.005 -7.431 -17.337 -99.200 -91.000 TYR 13 0.840 -16.276 -1.440 -15.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5jA12 LEU 1 HA 0.00 -0.12 0.21 -0.75 4.35 3.69 2p5jA12 LEU 1 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 2p5jA12 LEU 1 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 2p5jA12 LEU 1 HG 0.01 0.00 -0.30 -0.04 1.64 1.31 2p5jA12 LEU 1 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2p5jA12 LEU 1 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2p5jA12 GLY 2 H 0.01 0.05 0.08 -0.55 8.43 8.02 2p5jA12 GLY 2 HA2 0.01 -0.06 0.31 -0.51 4.01 3.76 2p5jA12 GLY 2 HA3 0.01 0.20 0.87 -0.51 4.01 4.58 2p5jA12 ARG 3 H 0.02 0.07 0.16 -0.55 8.46 8.15 2p5jA12 ARG 3 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 2p5jA12 ARG 3 HB2 0.02 0.14 0.19 -0.04 1.90 2.21 2p5jA12 ARG 3 HB3 0.02 -0.10 0.14 -0.04 1.80 1.81 2p5jA12 ARG 3 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 2p5jA12 ARG 3 HG3 0.01 -0.01 0.09 -0.04 1.67 1.72 2p5jA12 ARG 3 HD2 0.01 -0.07 0.13 -0.04 3.22 3.25 2p5jA12 ARG 3 HD3 0.02 0.05 0.12 -0.04 3.22 3.37 2p5jA12 VAL 4 H 0.01 0.08 0.19 -0.55 8.24 7.97 2p5jA12 VAL 4 HA 0.02 0.18 0.41 -0.75 4.13 3.98 2p5jA12 VAL 4 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 2p5jA12 VAL 4 HG13 0.02 0.00 0.07 -0.04 0.97 1.03 2p5jA12 VAL 4 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 2p5jA12 ASP 5 H 0.03 -0.02 -0.45 -0.55 8.40 7.40 2p5jA12 ASP 5 HA 0.07 0.22 0.86 -0.75 4.63 5.02 2p5jA12 ASP 5 HB2 0.03 -0.08 -0.03 -0.04 2.71 2.58 2p5jA12 ASP 5 HB3 0.05 0.05 -0.07 -0.04 2.70 2.69 2p5jA12 ILE 6 H 0.11 0.25 0.12 -0.55 8.25 8.18 2p5jA12 ILE 6 HA 0.08 0.12 0.88 -0.75 4.18 4.50 2p5jA12 ILE 6 HB 0.10 0.08 -0.03 -0.04 1.89 2.00 2p5jA12 ILE 6 HG12 0.04 0.01 -0.11 -0.04 1.49 1.38 2p5jA12 ILE 6 HG13 0.05 0.19 -0.44 -0.04 1.21 0.96 2p5jA12 ILE 6 HG23 0.10 -0.06 -0.02 -0.04 0.93 0.91 2p5jA12 ILE 6 HD13 0.04 0.03 -0.23 -0.04 0.88 0.67 2p5jA12 HIS 7 H 0.17 0.12 0.12 -0.55 8.41 8.27 2p5jA12 HIS 7 HA 0.06 0.07 0.38 -0.75 4.63 4.39 2p5jA12 HIS 7 HB2 0.03 0.01 0.16 -0.04 3.26 3.42 2p5jA12 HIS 7 HB3 0.06 -0.05 0.09 -0.04 3.20 3.26 2p5jA12 HIS 7 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 2p5jA12 HIS 7 HE1 -0.06 0.01 -0.00 -0.04 7.75 7.65 2p5jA12 VAL 8 H 0.21 0.00 -0.07 -0.55 8.24 7.83 2p5jA12 VAL 8 HA 0.32 -0.00 0.32 -0.75 4.13 4.01 2p5jA12 VAL 8 HB 0.14 -0.03 -0.36 -0.04 2.12 1.83 2p5jA12 VAL 8 HG13 0.19 0.03 0.03 -0.04 0.97 1.18 2p5jA12 VAL 8 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 2p5jA12 TRP 9 H 0.31 0.10 -0.29 -0.55 7.97 7.55 2p5jA12 TRP 9 HA 0.05 0.21 0.87 -0.75 4.62 4.99 2p5jA12 TRP 9 HB2 0.08 0.12 -0.07 -0.04 3.23 3.31 2p5jA12 TRP 9 HB3 0.07 -0.04 0.07 -0.04 3.23 3.28 2p5jA12 TRP 9 HD1 0.03 0.00 -0.10 -0.04 7.22 7.11 2p5jA12 TRP 9 HE1 0.02 0.00 -0.03 -0.04 10.20 10.15 2p5jA12 TRP 9 HE3 0.04 0.14 0.06 -0.04 7.59 7.79 2p5jA12 TRP 9 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 2p5jA12 TRP 9 HZ3 0.02 0.02 0.03 -0.04 7.13 7.16 2p5jA12 TRP 9 HH2 0.01 0.00 0.01 -0.04 7.19 7.18 2p5jA12 ASP 10 H -0.67 0.23 0.06 -0.55 8.40 7.46 2p5jA12 ASP 10 HA -0.42 0.06 0.30 -0.75 4.63 3.81 2p5jA12 ASP 10 HB2 -0.67 -0.03 -0.09 -0.04 2.71 1.88 2p5jA12 ASP 10 HB3 -0.16 0.21 0.07 -0.04 2.70 2.78 2p5jA12 GLY 11 H -0.09 0.03 -0.61 -0.55 8.43 7.21 2p5jA12 GLY 11 HA2 -0.04 0.00 0.24 -0.51 4.01 3.70 2p5jA12 GLY 11 HA3 -0.06 0.24 0.75 -0.51 4.01 4.43 2p5jA12 VAL 12 H -0.02 0.49 -0.51 -0.55 8.24 7.65 2p5jA12 VAL 12 HA -0.05 0.04 0.77 -0.75 4.13 4.13 2p5jA12 VAL 12 HB -0.22 0.06 -0.03 -0.04 2.12 1.88 2p5jA12 VAL 12 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 2p5jA12 VAL 12 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.86 2p5jA12 TYR 13 H -0.00 0.10 0.11 -0.55 8.29 7.96 2p5jA12 TYR 13 HA 0.18 0.02 0.49 -0.75 4.56 4.49 2p5jA12 TYR 13 HB2 0.06 0.10 0.02 -0.04 3.06 3.20 2p5jA12 TYR 13 HB3 0.07 -0.03 0.08 -0.04 2.98 3.06 2p5jA12 TYR 13 HD2 -0.01 0.06 -0.25 -0.04 7.15 6.92 2p5jA12 TYR 13 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2p5jA12 ILE 14 H 0.22 0.08 0.18 -0.55 8.25 8.18 2p5jA12 ILE 14 HA 0.06 0.08 0.44 -0.75 4.18 4.01 2p5jA12 ILE 14 HB 0.08 -0.05 0.08 -0.04 1.89 1.95 2p5jA12 ILE 14 HG12 0.17 -0.05 0.14 -0.04 1.49 1.70 2p5jA12 ILE 14 HG13 0.08 0.00 0.03 -0.04 1.21 1.29 2p5jA12 ILE 14 HG23 0.05 0.01 -0.13 -0.04 0.93 0.83 2p5jA12 ILE 14 HD13 0.15 0.05 0.01 -0.04 0.88 1.04 2p5jA12 ARG 15 H 0.03 0.16 0.16 -0.55 8.46 8.26 2p5jA12 ARG 15 HA 0.16 0.07 0.68 -0.75 4.34 4.50 2p5jA12 ARG 15 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 2p5jA12 ARG 15 HB3 0.02 0.02 0.06 -0.04 1.80 1.85 2p5jA12 ARG 15 HG2 0.14 -0.03 0.05 -0.04 1.67 1.79 2p5jA12 ARG 15 HG3 0.05 0.01 0.00 -0.04 1.67 1.69 2p5jA12 ARG 15 HD2 0.05 0.03 -0.23 -0.04 3.22 3.02 2p5jA12 ARG 15 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 2p5jA12 GLY 16 H 0.07 0.13 0.13 -0.55 8.43 8.22 2p5jA12 GLY 16 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2p5jA12 GLY 16 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 2p5jA12 ARG 17 H 0.04 0.10 -0.18 -0.55 8.46 7.86 2p5jA12 ARG 17 HA 0.02 0.18 0.18 -0.75 4.34 3.96 2p5jA12 ARG 17 HB2 0.03 0.05 -0.06 -0.04 1.90 1.87 2p5jA12 ARG 17 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 2p5jA12 ARG 17 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 2p5jA12 ARG 17 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2p5jA12 ARG 17 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2p5jA12 ARG 17 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20