============================================================================= 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 -5.790 2.175 3.450 -99.200 -91.000 TYR 7 0.840 -1.623 -4.414 0.863 -99.200 -91.000 PHE 9 1.000 4.339 -9.056 -0.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2yA12 CYS 1 H -0.13 0.00 -0.07 -0.55 8.50 7.75 1n2yA12 CYS 1 HA -0.18 0.04 0.11 -0.75 4.58 3.80 1n2yA12 CYS 1 HB2 -0.25 0.15 -0.41 -0.04 2.97 2.43 1n2yA12 CYS 1 HB3 -0.53 -0.28 0.05 -0.04 2.97 2.17 1n2yA12 PHE 2 H -0.83 0.22 0.10 -0.55 8.34 7.28 1n2yA12 PHE 2 HA -0.05 0.06 0.28 -0.75 4.62 4.15 1n2yA12 PHE 2 HB2 -0.11 -0.05 0.06 -0.04 3.15 3.01 1n2yA12 PHE 2 HB3 -0.05 0.02 0.18 -0.04 3.06 3.17 1n2yA12 PHE 2 HD2 0.01 -0.04 0.04 -0.04 7.28 7.25 1n2yA12 PHE 2 HE2 0.01 0.11 0.02 -0.04 7.38 7.48 1n2yA12 PHE 2 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 1n2yA12 ARG 3 H 0.09 0.14 0.03 -0.55 8.46 8.17 1n2yA12 ARG 3 HA -0.01 0.14 0.34 -0.75 4.34 4.06 1n2yA12 ARG 3 HB2 -0.07 -0.19 0.03 -0.04 1.90 1.63 1n2yA12 ARG 3 HB3 -0.05 0.06 -0.25 -0.04 1.80 1.52 1n2yA12 ARG 3 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1n2yA12 ARG 3 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1n2yA12 ARG 3 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 1n2yA12 ARG 3 HD3 0.02 -0.09 0.06 -0.04 3.22 3.17 1n2yA12 ALA 4 H -0.35 -0.05 -0.55 -0.55 8.40 6.91 1n2yA12 ALA 4 HA -0.25 0.62 0.42 -0.75 4.34 4.38 1n2yA12 ALA 4 HB3 -0.70 -0.11 -0.34 -0.04 1.41 0.22 1n2yA12 ARG 5 H -0.22 0.29 -1.06 -0.55 8.46 6.92 1n2yA12 ARG 5 HA -0.23 0.28 0.56 -0.75 4.34 4.20 1n2yA12 ARG 5 HB2 0.21 0.02 0.02 -0.04 1.90 2.11 1n2yA12 ARG 5 HB3 -0.67 -0.48 0.21 -0.04 1.80 0.82 1n2yA12 ARG 5 HG2 -0.60 0.04 0.09 -0.04 1.67 1.15 1n2yA12 ARG 5 HG3 -0.33 0.08 0.14 -0.04 1.67 1.52 1n2yA12 ARG 5 HD2 0.24 0.01 0.17 -0.04 3.22 3.59 1n2yA12 ARG 5 HD3 0.35 -0.01 0.04 -0.04 3.22 3.57 1n2yA12 GLY 6 H -0.21 0.06 -1.32 -0.55 8.43 6.41 1n2yA12 GLY 6 HA2 -0.07 0.17 0.72 -0.51 4.01 4.32 1n2yA12 GLY 6 HA3 -0.09 0.08 0.25 -0.51 4.01 3.74 1n2yA12 TYR 7 H 0.05 0.23 -1.19 -0.55 8.29 6.83 1n2yA12 TYR 7 HA -0.06 -0.18 0.28 -0.75 4.56 3.85 1n2yA12 TYR 7 HB2 -0.06 0.03 0.03 -0.04 3.06 3.01 1n2yA12 TYR 7 HB3 -0.12 0.05 -0.03 -0.04 2.98 2.84 1n2yA12 TYR 7 HD2 -0.05 -0.08 -0.19 -0.04 7.15 6.78 1n2yA12 TYR 7 HE2 0.09 -0.01 -0.09 -0.04 6.85 6.80 1n2yA12 GLY 8 H 0.40 0.17 -0.22 -0.55 8.43 8.23 1n2yA12 GLY 8 HA2 -0.36 0.09 0.33 -0.51 4.01 3.55 1n2yA12 GLY 8 HA3 -0.21 0.11 0.48 -0.51 4.01 3.88 1n2yA12 PHE 9 H -0.00 0.27 -0.17 -0.55 8.34 7.88 1n2yA12 PHE 9 HA 0.25 0.13 0.62 -0.75 4.62 4.87 1n2yA12 PHE 9 HB2 0.06 0.03 0.08 -0.04 3.15 3.27 1n2yA12 PHE 9 HB3 0.07 0.02 0.16 -0.04 3.06 3.27 1n2yA12 PHE 9 HD2 0.07 0.00 -0.00 -0.04 7.28 7.31 1n2yA12 PHE 9 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1n2yA12 PHE 9 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1n2yA12 ARG 10 H 0.02 0.00 -0.17 -0.55 8.46 7.77 1n2yA12 ARG 10 HA 0.02 0.13 0.37 -0.75 4.34 4.11 1n2yA12 ARG 10 HB2 -0.15 -0.17 -0.11 -0.04 1.90 1.42 1n2yA12 ARG 10 HB3 -0.09 0.02 0.12 -0.04 1.80 1.82 1n2yA12 ARG 10 HG2 0.01 -0.15 -0.13 -0.04 1.67 1.36 1n2yA12 ARG 10 HG3 -0.02 0.19 -0.21 -0.04 1.67 1.59 1n2yA12 ARG 10 HD2 -0.04 -0.02 0.09 -0.04 3.22 3.21 1n2yA12 ARG 10 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1n2yA12 GLY 11 H 0.05 0.57 -0.07 -0.55 8.43 8.43 1n2yA12 GLY 11 HA2 -0.02 -0.25 0.13 -0.51 4.01 3.37 1n2yA12 GLY 11 HA3 0.02 -0.05 0.27 -0.51 4.01 3.73 1n2yA12 PRO 12 HA -0.00 -0.08 0.30 -0.51 4.44 4.14 1n2yA12 PRO 12 HB2 -0.04 0.11 0.09 -0.04 2.28 2.41 1n2yA12 PRO 12 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.98 1n2yA12 PRO 12 HG2 -0.00 -0.08 0.01 -0.04 2.03 1.91 1n2yA12 PRO 12 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1n2yA12 PRO 12 HD2 0.03 -0.06 -0.02 -0.04 3.68 3.58 1n2yA12 PRO 12 HD3 0.02 0.07 -0.01 -0.04 3.65 3.69 1n2yA12 GLY 13 H -0.04 0.27 -0.05 -0.55 8.43 8.07 1n2yA12 GLY 13 HA2 -0.01 0.01 0.73 -0.51 4.01 4.24 1n2yA12 GLY 13 HA3 -0.01 -0.11 0.36 -0.51 4.01 3.73 1n2yA12 LEU 14 H 0.01 0.02 0.09 -0.55 8.37 7.95 1n2yA12 LEU 14 HA 0.05 0.60 0.58 -0.75 4.35 4.83 1n2yA12 LEU 14 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.60 1n2yA12 LEU 14 HB3 0.16 -0.25 -0.09 -0.04 1.64 1.43 1n2yA12 LEU 14 HG 0.02 0.44 -0.44 -0.04 1.64 1.62 1n2yA12 LEU 14 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 1n2yA12 LEU 14 HD23 0.04 -0.09 -0.08 -0.04 0.89 0.71 1n2yA12 CYS 15 H 0.06 -0.15 -0.63 -0.55 8.50 7.23 1n2yA12 CYS 15 HA 0.01 0.26 0.41 -0.75 4.58 4.51 1n2yA12 CYS 15 HB2 -0.06 0.04 0.04 -0.04 2.97 2.95 1n2yA12 CYS 15 HB3 -0.10 0.13 -0.01 -0.04 2.97 2.94