============================================================================= 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 -3.569 3.514 6.936 -99.200 -91.000 TYR 7 0.840 3.316 -4.987 -5.087 -99.200 -91.000 PHE 9 1.000 4.898 -2.729 -2.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2yA4 CYS 1 H 0.07 0.00 -0.04 -0.55 8.50 7.99 1n2yA4 CYS 1 HA 0.04 0.06 0.13 -0.75 4.58 4.06 1n2yA4 CYS 1 HB2 0.06 0.25 -0.41 -0.04 2.97 2.83 1n2yA4 CYS 1 HB3 0.10 -0.11 -0.05 -0.04 2.97 2.87 1n2yA4 PHE 2 H 0.20 0.25 -0.07 -0.55 8.34 8.17 1n2yA4 PHE 2 HA 0.03 0.20 0.68 -0.75 4.62 4.77 1n2yA4 PHE 2 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 1n2yA4 PHE 2 HB3 0.02 -0.00 0.14 -0.04 3.06 3.18 1n2yA4 PHE 2 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 1n2yA4 PHE 2 HE2 0.01 0.06 -0.05 -0.04 7.38 7.37 1n2yA4 PHE 2 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 1n2yA4 ARG 3 H 0.26 0.16 -0.01 -0.55 8.46 8.31 1n2yA4 ARG 3 HA 0.16 0.23 0.52 -0.75 4.34 4.50 1n2yA4 ARG 3 HB2 0.13 -0.00 0.15 -0.04 1.90 2.13 1n2yA4 ARG 3 HB3 0.11 -0.01 0.09 -0.04 1.80 1.96 1n2yA4 ARG 3 HG2 0.07 0.05 0.02 -0.04 1.67 1.78 1n2yA4 ARG 3 HG3 0.09 0.03 0.02 -0.04 1.67 1.77 1n2yA4 ARG 3 HD2 0.18 -0.10 -0.08 -0.04 3.22 3.18 1n2yA4 ARG 3 HD3 0.08 0.05 -0.01 -0.04 3.22 3.30 1n2yA4 ALA 4 H 0.09 0.60 -0.02 -0.55 8.40 8.52 1n2yA4 ALA 4 HA 0.09 -0.13 -0.01 -0.75 4.34 3.54 1n2yA4 ALA 4 HB3 0.12 0.01 -0.09 -0.04 1.41 1.41 1n2yA4 ARG 5 H 0.12 -0.19 -0.50 -0.55 8.46 7.33 1n2yA4 ARG 5 HA 0.09 -0.05 0.65 -0.75 4.34 4.27 1n2yA4 ARG 5 HB2 0.09 0.04 0.12 -0.04 1.90 2.11 1n2yA4 ARG 5 HB3 0.12 -0.35 0.08 -0.04 1.80 1.61 1n2yA4 ARG 5 HG2 0.05 -0.00 -0.03 -0.04 1.67 1.65 1n2yA4 ARG 5 HG3 0.04 0.12 0.05 -0.04 1.67 1.83 1n2yA4 ARG 5 HD2 0.07 0.02 0.06 -0.04 3.22 3.33 1n2yA4 ARG 5 HD3 0.10 -0.19 0.04 -0.04 3.22 3.13 1n2yA4 GLY 6 H 0.11 -0.05 -0.40 -0.55 8.43 7.54 1n2yA4 GLY 6 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 1n2yA4 GLY 6 HA3 0.07 0.02 0.28 -0.51 4.01 3.87 1n2yA4 TYR 7 H -0.02 -0.25 -0.50 -0.55 8.29 6.97 1n2yA4 TYR 7 HA -0.26 0.23 0.70 -0.75 4.56 4.47 1n2yA4 TYR 7 HB2 -0.52 0.06 -0.08 -0.04 3.06 2.48 1n2yA4 TYR 7 HB3 -1.68 -0.12 0.06 -0.04 2.98 1.19 1n2yA4 TYR 7 HD2 -0.47 0.00 -0.48 -0.04 7.15 6.16 1n2yA4 TYR 7 HE2 -0.02 0.03 -0.17 -0.04 6.85 6.65 1n2yA4 GLY 8 H -0.11 -0.05 0.15 -0.55 8.43 7.87 1n2yA4 GLY 8 HA2 0.08 -0.03 0.28 -0.51 4.01 3.84 1n2yA4 GLY 8 HA3 0.05 0.27 0.84 -0.51 4.01 4.65 1n2yA4 PHE 9 H 0.19 0.09 0.01 -0.55 8.34 8.07 1n2yA4 PHE 9 HA 0.03 0.20 0.76 -0.75 4.62 4.86 1n2yA4 PHE 9 HB2 -0.18 0.06 0.08 -0.04 3.15 3.06 1n2yA4 PHE 9 HB3 -0.17 0.07 -0.09 -0.04 3.06 2.82 1n2yA4 PHE 9 HD2 -0.68 0.12 -0.05 -0.04 7.28 6.63 1n2yA4 PHE 9 HE2 -0.33 -0.03 0.02 -0.04 7.38 7.00 1n2yA4 PHE 9 HZ -0.12 0.03 -0.01 -0.04 7.32 7.19 1n2yA4 ARG 10 H 0.19 0.20 -0.42 -0.55 8.46 7.88 1n2yA4 ARG 10 HA 0.17 -0.16 -0.17 -0.75 4.34 3.43 1n2yA4 ARG 10 HB2 0.08 0.08 0.07 -0.04 1.90 2.09 1n2yA4 ARG 10 HB3 0.12 -0.17 -0.11 -0.04 1.80 1.59 1n2yA4 ARG 10 HG2 0.10 0.04 -0.03 -0.04 1.67 1.74 1n2yA4 ARG 10 HG3 0.08 0.03 -0.10 -0.04 1.67 1.63 1n2yA4 ARG 10 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 1n2yA4 ARG 10 HD3 0.06 -0.01 0.00 -0.04 3.22 3.24 1n2yA4 GLY 11 H 0.08 0.08 0.52 -0.55 8.43 8.56 1n2yA4 GLY 11 HA2 -0.10 0.15 0.91 -0.51 4.01 4.46 1n2yA4 GLY 11 HA3 -0.32 -0.01 0.37 -0.51 4.01 3.55 1n2yA4 PRO 12 HA -0.05 0.20 0.52 -0.51 4.44 4.59 1n2yA4 PRO 12 HB2 0.08 -0.30 0.21 -0.04 2.28 2.24 1n2yA4 PRO 12 HB3 0.02 0.14 0.12 -0.04 2.02 2.25 1n2yA4 PRO 12 HG2 0.20 -0.03 0.08 -0.04 2.03 2.24 1n2yA4 PRO 12 HG3 -0.07 0.12 0.04 -0.04 2.03 2.08 1n2yA4 PRO 12 HD2 0.02 0.06 0.29 -0.04 3.68 4.01 1n2yA4 PRO 12 HD3 -0.45 0.20 0.07 -0.04 3.65 3.43 1n2yA4 GLY 13 H 0.02 -0.00 -0.02 -0.55 8.43 7.87 1n2yA4 GLY 13 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 1n2yA4 GLY 13 HA3 -0.06 0.21 0.63 -0.51 4.01 4.28 1n2yA4 LEU 14 H -0.06 0.42 0.25 -0.55 8.37 8.43 1n2yA4 LEU 14 HA -0.05 0.25 0.97 -0.75 4.35 4.76 1n2yA4 LEU 14 HB2 0.00 -0.17 0.26 -0.04 1.64 1.69 1n2yA4 LEU 14 HB3 -0.00 0.07 0.02 -0.04 1.64 1.68 1n2yA4 LEU 14 HG -0.00 0.20 -0.36 -0.04 1.64 1.44 1n2yA4 LEU 14 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 1n2yA4 LEU 14 HD23 0.03 0.03 -0.01 -0.04 0.89 0.89 1n2yA4 CYS 15 H -0.03 -0.12 0.01 -0.55 8.50 7.82 1n2yA4 CYS 15 HA 0.01 0.11 0.09 -0.75 4.58 4.03 1n2yA4 CYS 15 HB2 0.13 -0.19 -0.73 -0.04 2.97 2.13 1n2yA4 CYS 15 HB3 0.25 0.10 -0.08 -0.04 2.97 3.20