============================================================================= 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 -7.692 0.583 2.866 -99.200 -91.000 TYR 7 0.840 6.442 -2.141 3.096 -99.200 -91.000 PHE 9 1.000 -0.546 -4.130 -5.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2yA1 CYS 1 H -0.00 0.00 -0.10 -0.55 8.50 7.85 1n2yA1 CYS 1 HA -0.06 0.01 0.16 -0.75 4.58 3.94 1n2yA1 CYS 1 HB2 0.06 -0.20 -1.18 -0.04 2.97 1.61 1n2yA1 CYS 1 HB3 0.13 -0.03 -0.25 -0.04 2.97 2.79 1n2yA1 PHE 2 H 0.14 0.78 0.20 -0.55 8.34 8.91 1n2yA1 PHE 2 HA -0.01 0.27 0.83 -0.75 4.62 4.96 1n2yA1 PHE 2 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1n2yA1 PHE 2 HB3 0.01 -0.04 0.18 -0.04 3.06 3.18 1n2yA1 PHE 2 HD2 -0.00 -0.03 -0.06 -0.04 7.28 7.15 1n2yA1 PHE 2 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1n2yA1 PHE 2 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1n2yA1 ARG 3 H 0.26 0.21 0.24 -0.55 8.46 8.61 1n2yA1 ARG 3 HA 0.11 0.33 0.74 -0.75 4.34 4.77 1n2yA1 ARG 3 HB2 0.05 0.06 0.10 -0.04 1.90 2.07 1n2yA1 ARG 3 HB3 0.21 -0.07 0.12 -0.04 1.80 2.02 1n2yA1 ARG 3 HG2 -0.34 0.05 0.04 -0.04 1.67 1.38 1n2yA1 ARG 3 HG3 -0.10 0.02 0.09 -0.04 1.67 1.64 1n2yA1 ARG 3 HD2 -0.09 0.04 0.05 -0.04 3.22 3.18 1n2yA1 ARG 3 HD3 0.05 0.05 0.16 -0.04 3.22 3.44 1n2yA1 ALA 4 H 0.16 0.34 -0.13 -0.55 8.40 8.22 1n2yA1 ALA 4 HA 0.12 0.63 0.31 -0.75 4.34 4.64 1n2yA1 ALA 4 HB3 0.10 0.08 -0.27 -0.04 1.41 1.28 1n2yA1 ARG 5 H 0.02 0.30 -0.90 -0.55 8.46 7.33 1n2yA1 ARG 5 HA -0.11 0.13 0.33 -0.75 4.34 3.94 1n2yA1 ARG 5 HB2 -0.10 -0.02 -0.55 -0.04 1.90 1.19 1n2yA1 ARG 5 HB3 -0.06 0.31 -0.05 -0.04 1.80 1.95 1n2yA1 ARG 5 HG2 -0.12 -0.04 0.06 -0.04 1.67 1.52 1n2yA1 ARG 5 HG3 -0.13 0.07 -0.02 -0.04 1.67 1.54 1n2yA1 ARG 5 HD2 -0.08 0.04 -0.09 -0.04 3.22 3.05 1n2yA1 ARG 5 HD3 -0.12 -0.00 -0.47 -0.04 3.22 2.59 1n2yA1 GLY 6 H -0.06 -0.01 -0.96 -0.55 8.43 6.85 1n2yA1 GLY 6 HA2 -0.43 0.13 0.61 -0.51 4.01 3.82 1n2yA1 GLY 6 HA3 -0.07 0.05 0.21 -0.51 4.01 3.69 1n2yA1 TYR 7 H -1.23 0.21 -0.38 -0.55 8.29 6.34 1n2yA1 TYR 7 HA 0.04 -0.12 0.29 -0.75 4.56 4.01 1n2yA1 TYR 7 HB2 -0.00 0.09 -0.10 -0.04 3.06 3.00 1n2yA1 TYR 7 HB3 0.00 -0.17 0.21 -0.04 2.98 2.98 1n2yA1 TYR 7 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.04 1n2yA1 TYR 7 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1n2yA1 GLY 8 H 0.10 0.03 0.06 -0.55 8.43 8.07 1n2yA1 GLY 8 HA2 -0.15 0.03 0.33 -0.51 4.01 3.71 1n2yA1 GLY 8 HA3 -0.12 0.25 0.72 -0.51 4.01 4.35 1n2yA1 PHE 9 H 0.20 0.21 -0.36 -0.55 8.34 7.84 1n2yA1 PHE 9 HA 0.04 0.30 0.88 -0.75 4.62 5.08 1n2yA1 PHE 9 HB2 0.04 -0.15 -0.14 -0.04 3.15 2.86 1n2yA1 PHE 9 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 1n2yA1 PHE 9 HD2 0.03 0.10 -0.06 -0.04 7.28 7.30 1n2yA1 PHE 9 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1n2yA1 PHE 9 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1n2yA1 ARG 10 H 0.24 0.08 -0.18 -0.55 8.46 8.05 1n2yA1 ARG 10 HA 0.12 0.47 0.79 -0.75 4.34 4.96 1n2yA1 ARG 10 HB2 0.26 -0.49 0.41 -0.04 1.90 2.04 1n2yA1 ARG 10 HB3 0.20 0.26 0.09 -0.04 1.80 2.31 1n2yA1 ARG 10 HG2 0.16 0.36 -0.53 -0.04 1.67 1.62 1n2yA1 ARG 10 HG3 0.21 -0.12 -0.03 -0.04 1.67 1.68 1n2yA1 ARG 10 HD2 0.05 -0.05 0.05 -0.04 3.22 3.23 1n2yA1 ARG 10 HD3 0.08 0.11 0.00 -0.04 3.22 3.37 1n2yA1 GLY 11 H 0.07 0.33 -0.60 -0.55 8.43 7.68 1n2yA1 GLY 11 HA2 0.03 -0.01 0.15 -0.51 4.01 3.67 1n2yA1 GLY 11 HA3 0.00 0.37 0.27 -0.51 4.01 4.15 1n2yA1 PRO 12 HA 0.07 0.08 0.38 -0.51 4.44 4.46 1n2yA1 PRO 12 HB2 -0.07 -0.04 -0.13 -0.04 2.28 2.01 1n2yA1 PRO 12 HB3 0.08 0.05 0.08 -0.04 2.02 2.18 1n2yA1 PRO 12 HG2 -0.25 0.22 0.04 -0.04 2.03 2.00 1n2yA1 PRO 12 HG3 -0.10 0.05 0.11 -0.04 2.03 2.04 1n2yA1 PRO 12 HD2 -0.06 0.15 0.03 -0.04 3.68 3.77 1n2yA1 PRO 12 HD3 -0.03 0.12 0.18 -0.04 3.65 3.88 1n2yA1 GLY 13 H 0.33 0.18 0.43 -0.55 8.43 8.83 1n2yA1 GLY 13 HA2 0.09 0.09 0.50 -0.51 4.01 4.18 1n2yA1 GLY 13 HA3 0.12 -0.07 0.38 -0.51 4.01 3.93 1n2yA1 LEU 14 H 0.09 0.61 -0.06 -0.55 8.37 8.47 1n2yA1 LEU 14 HA 0.03 0.31 0.69 -0.75 4.35 4.62 1n2yA1 LEU 14 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1n2yA1 LEU 14 HB3 0.02 0.09 -0.19 -0.04 1.64 1.52 1n2yA1 LEU 14 HG 0.06 -0.19 -0.11 -0.04 1.64 1.36 1n2yA1 LEU 14 HD13 0.04 -0.07 -0.28 -0.04 0.93 0.57 1n2yA1 LEU 14 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 1n2yA1 CYS 15 H 0.04 0.24 -0.63 -0.55 8.50 7.60 1n2yA1 CYS 15 HA 0.05 -0.05 0.05 -0.75 4.58 3.88 1n2yA1 CYS 15 HB2 0.02 -0.01 0.04 -0.04 2.97 2.98 1n2yA1 CYS 15 HB3 0.02 0.09 -0.02 -0.04 2.97 3.03