============================================================================= 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 -14.706 -5.612 -9.058 -99.200 -91.000 TRP 9 1.040 -8.396 -6.387 -19.183 -99.200 -91.000 TRP6 9 1.020 -7.128 -8.092 -18.158 -99.200 -91.000 TYR 13 0.840 -16.896 -2.867 -13.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5jA9 LEU 1 HA -0.00 -0.04 0.21 -0.75 4.35 3.76 2p5jA9 LEU 1 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.61 2p5jA9 LEU 1 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.51 2p5jA9 LEU 1 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 2p5jA9 LEU 1 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.90 2p5jA9 LEU 1 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2p5jA9 GLY 2 H -0.00 0.11 0.05 -0.55 8.43 8.04 2p5jA9 GLY 2 HA2 -0.01 0.18 0.86 -0.51 4.01 4.54 2p5jA9 GLY 2 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2p5jA9 ARG 3 H 0.00 0.13 0.10 -0.55 8.46 8.15 2p5jA9 ARG 3 HA 0.01 0.24 0.90 -0.75 4.34 4.74 2p5jA9 ARG 3 HB2 0.02 -0.03 -0.13 -0.04 1.90 1.72 2p5jA9 ARG 3 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 2p5jA9 ARG 3 HG2 0.00 -0.05 -0.18 -0.04 1.67 1.40 2p5jA9 ARG 3 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 2p5jA9 ARG 3 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 2p5jA9 ARG 3 HD3 0.00 0.24 -0.31 -0.04 3.22 3.11 2p5jA9 VAL 4 H 0.02 0.14 0.11 -0.55 8.24 7.97 2p5jA9 VAL 4 HA 0.01 0.08 0.37 -0.75 4.13 3.84 2p5jA9 VAL 4 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 2p5jA9 VAL 4 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2p5jA9 VAL 4 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 2p5jA9 ASP 5 H 0.03 0.12 -0.08 -0.55 8.40 7.93 2p5jA9 ASP 5 HA 0.03 0.15 0.63 -0.75 4.63 4.69 2p5jA9 ASP 5 HB2 0.05 -0.07 -0.05 -0.04 2.71 2.60 2p5jA9 ASP 5 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 2p5jA9 ILE 6 H 0.04 0.21 0.11 -0.55 8.25 8.05 2p5jA9 ILE 6 HA 0.09 0.08 0.82 -0.75 4.18 4.41 2p5jA9 ILE 6 HB 0.06 0.05 0.07 -0.04 1.89 2.04 2p5jA9 ILE 6 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 2p5jA9 ILE 6 HG13 0.03 -0.01 -0.18 -0.04 1.21 1.01 2p5jA9 ILE 6 HG23 0.08 0.03 -0.14 -0.04 0.93 0.86 2p5jA9 ILE 6 HD13 0.02 0.03 -0.05 -0.04 0.88 0.83 2p5jA9 HIS 7 H 0.20 0.03 0.17 -0.55 8.41 8.27 2p5jA9 HIS 7 HA 0.14 0.22 0.86 -0.75 4.63 5.10 2p5jA9 HIS 7 HB2 0.10 -0.02 0.13 -0.04 3.26 3.43 2p5jA9 HIS 7 HB3 0.27 -0.01 -0.01 -0.04 3.20 3.40 2p5jA9 HIS 7 HD2 0.06 0.01 -0.10 -0.04 6.97 6.89 2p5jA9 HIS 7 HE1 0.12 0.00 -0.01 -0.04 7.75 7.82 2p5jA9 VAL 8 H 0.26 -0.04 0.10 -0.55 8.24 8.02 2p5jA9 VAL 8 HA 0.40 -0.04 0.40 -0.75 4.13 4.14 2p5jA9 VAL 8 HB 0.21 0.02 -0.37 -0.04 2.12 1.94 2p5jA9 VAL 8 HG13 0.20 0.02 -0.02 -0.04 0.97 1.13 2p5jA9 VAL 8 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.81 2p5jA9 TRP 9 H 0.26 0.54 -0.09 -0.55 7.97 8.14 2p5jA9 TRP 9 HA 0.03 0.07 0.60 -0.75 4.62 4.56 2p5jA9 TRP 9 HB2 -0.00 0.18 -0.12 -0.04 3.23 3.24 2p5jA9 TRP 9 HB3 -0.00 -0.06 0.07 -0.04 3.23 3.19 2p5jA9 TRP 9 HD1 -0.00 -0.02 -0.21 -0.04 7.22 6.94 2p5jA9 TRP 9 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 2p5jA9 TRP 9 HE3 -0.01 0.11 0.03 -0.04 7.59 7.68 2p5jA9 TRP 9 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.39 2p5jA9 TRP 9 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.11 2p5jA9 TRP 9 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 2p5jA9 ASP 10 H -0.46 0.20 0.07 -0.55 8.40 7.66 2p5jA9 ASP 10 HA -0.24 0.06 0.32 -0.75 4.63 4.02 2p5jA9 ASP 10 HB2 -0.26 -0.03 -0.18 -0.04 2.71 2.19 2p5jA9 ASP 10 HB3 0.09 0.12 0.21 -0.04 2.70 3.08 2p5jA9 GLY 11 H -0.02 0.00 -0.44 -0.55 8.43 7.43 2p5jA9 GLY 11 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 2p5jA9 GLY 11 HA3 0.02 0.22 0.66 -0.51 4.01 4.40 2p5jA9 VAL 12 H 0.09 0.34 -0.62 -0.55 8.24 7.50 2p5jA9 VAL 12 HA 0.11 0.09 0.61 -0.75 4.13 4.18 2p5jA9 VAL 12 HB 0.09 0.07 -0.04 -0.04 2.12 2.20 2p5jA9 VAL 12 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 2p5jA9 VAL 12 HG23 0.14 0.05 -0.11 -0.04 0.95 0.99 2p5jA9 TYR 13 H 0.21 0.16 0.13 -0.55 8.29 8.24 2p5jA9 TYR 13 HA 0.11 -0.13 0.46 -0.75 4.56 4.24 2p5jA9 TYR 13 HB2 0.05 -0.00 0.11 -0.04 3.06 3.18 2p5jA9 TYR 13 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 2p5jA9 TYR 13 HD2 0.07 -0.06 -0.07 -0.04 7.15 7.05 2p5jA9 TYR 13 HE2 0.15 -0.00 -0.09 -0.04 6.85 6.87 2p5jA9 ILE 14 H -0.06 0.07 0.13 -0.55 8.25 7.84 2p5jA9 ILE 14 HA -0.19 -0.00 0.37 -0.75 4.18 3.61 2p5jA9 ILE 14 HB -0.27 0.17 0.09 -0.04 1.89 1.83 2p5jA9 ILE 14 HG12 -1.86 -0.14 -0.34 -0.04 1.49 -0.89 2p5jA9 ILE 14 HG13 -0.57 0.01 -0.10 -0.04 1.21 0.52 2p5jA9 ILE 14 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.60 2p5jA9 ILE 14 HD13 -0.33 0.02 0.01 -0.04 0.88 0.54 2p5jA9 ARG 15 H -0.12 0.06 0.04 -0.55 8.46 7.88 2p5jA9 ARG 15 HA 0.05 0.03 0.29 -0.75 4.34 3.96 2p5jA9 ARG 15 HB2 -0.11 -0.00 0.03 -0.04 1.90 1.77 2p5jA9 ARG 15 HB3 -0.52 -0.01 0.08 -0.04 1.80 1.31 2p5jA9 ARG 15 HG2 -0.38 -0.04 0.02 -0.04 1.67 1.23 2p5jA9 ARG 15 HG3 -0.23 0.05 -0.27 -0.04 1.67 1.18 2p5jA9 ARG 15 HD2 -0.44 -0.00 -0.04 -0.04 3.22 2.70 2p5jA9 ARG 15 HD3 -1.25 -0.01 -0.01 -0.04 3.22 1.92 2p5jA9 GLY 16 H 0.01 0.09 0.14 -0.55 8.43 8.12 2p5jA9 GLY 16 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 2p5jA9 GLY 16 HA3 -0.04 0.04 0.38 -0.51 4.01 3.87 2p5jA9 ARG 17 H -0.01 0.10 -0.18 -0.55 8.46 7.82 2p5jA9 ARG 17 HA -0.04 0.11 0.13 -0.75 4.34 3.77 2p5jA9 ARG 17 HB2 -0.01 0.41 0.14 -0.04 1.90 2.39 2p5jA9 ARG 17 HB3 0.02 -0.11 0.06 -0.04 1.80 1.72 2p5jA9 ARG 17 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2p5jA9 ARG 17 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 2p5jA9 ARG 17 HD2 0.07 0.22 0.08 -0.04 3.22 3.55 2p5jA9 ARG 17 HD3 0.06 -0.08 0.03 -0.04 3.22 3.20