============================================================================= 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 -4.514 -3.728 -0.490 -99.200 -91.000 TYR 7 0.840 2.347 -4.020 -3.634 -99.200 -91.000 PHE 9 1.000 1.430 -8.351 1.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2yA9 CYS 1 H 0.04 0.00 0.20 -0.55 8.50 8.19 1n2yA9 CYS 1 HA -0.00 -0.01 0.13 -0.75 4.58 3.94 1n2yA9 CYS 1 HB2 0.03 0.42 0.08 -0.04 2.97 3.46 1n2yA9 CYS 1 HB3 0.02 0.02 0.09 -0.04 2.97 3.06 1n2yA9 PHE 2 H 0.10 -0.37 -0.19 -0.55 8.34 7.33 1n2yA9 PHE 2 HA -0.05 0.33 0.81 -0.75 4.62 4.96 1n2yA9 PHE 2 HB2 -0.02 0.15 -1.15 -0.04 3.15 2.09 1n2yA9 PHE 2 HB3 -0.14 -0.33 -0.60 -0.04 3.06 1.94 1n2yA9 PHE 2 HD2 -0.04 0.26 -0.09 -0.04 7.28 7.38 1n2yA9 PHE 2 HE2 0.01 0.06 0.02 -0.04 7.38 7.43 1n2yA9 PHE 2 HZ 0.04 0.04 0.02 -0.04 7.32 7.38 1n2yA9 ARG 3 H 0.07 -0.15 -0.19 -0.55 8.46 7.64 1n2yA9 ARG 3 HA -0.03 0.33 0.89 -0.75 4.34 4.78 1n2yA9 ARG 3 HB2 -0.23 0.13 0.10 -0.04 1.90 1.87 1n2yA9 ARG 3 HB3 -0.33 -0.26 0.06 -0.04 1.80 1.23 1n2yA9 ARG 3 HG2 -0.40 0.16 0.10 -0.04 1.67 1.49 1n2yA9 ARG 3 HG3 -0.20 -0.11 -0.02 -0.04 1.67 1.30 1n2yA9 ARG 3 HD2 -0.11 0.04 0.08 -0.04 3.22 3.19 1n2yA9 ARG 3 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 1n2yA9 ALA 4 H -0.16 0.09 0.04 -0.55 8.40 7.82 1n2yA9 ALA 4 HA -0.03 0.25 0.72 -0.75 4.34 4.53 1n2yA9 ALA 4 HB3 -0.06 0.05 0.01 -0.04 1.41 1.37 1n2yA9 ARG 5 H -0.02 -0.18 -0.01 -0.55 8.46 7.70 1n2yA9 ARG 5 HA 0.04 0.21 0.81 -0.75 4.34 4.65 1n2yA9 ARG 5 HB2 -0.33 -0.12 -0.37 -0.04 1.90 1.04 1n2yA9 ARG 5 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.69 1n2yA9 ARG 5 HG2 0.03 -0.08 -0.01 -0.04 1.67 1.56 1n2yA9 ARG 5 HG3 0.14 0.41 -0.10 -0.04 1.67 2.08 1n2yA9 ARG 5 HD2 0.33 -0.05 0.17 -0.04 3.22 3.62 1n2yA9 ARG 5 HD3 0.12 -0.03 0.15 -0.04 3.22 3.42 1n2yA9 GLY 6 H 0.08 -0.38 0.04 -0.55 8.43 7.62 1n2yA9 GLY 6 HA2 0.13 0.09 0.22 -0.51 4.01 3.94 1n2yA9 GLY 6 HA3 0.13 0.23 0.46 -0.51 4.01 4.31 1n2yA9 TYR 7 H 0.14 -0.10 -2.01 -0.55 8.29 5.76 1n2yA9 TYR 7 HA -0.06 0.19 0.72 -0.75 4.56 4.65 1n2yA9 TYR 7 HB2 -0.01 0.07 0.00 -0.04 3.06 3.08 1n2yA9 TYR 7 HB3 0.02 0.19 -0.03 -0.04 2.98 3.12 1n2yA9 TYR 7 HD2 -0.04 0.03 -0.03 -0.04 7.15 7.06 1n2yA9 TYR 7 HE2 0.06 0.05 0.02 -0.04 6.85 6.93 1n2yA9 GLY 8 H -1.83 0.32 0.01 -0.55 8.43 6.39 1n2yA9 GLY 8 HA2 -0.33 -0.16 0.25 -0.51 4.01 3.26 1n2yA9 GLY 8 HA3 -1.09 0.17 0.28 -0.51 4.01 2.85 1n2yA9 PHE 9 H -1.49 0.24 -0.92 -0.55 8.34 5.61 1n2yA9 PHE 9 HA -0.32 0.15 1.07 -0.75 4.62 4.77 1n2yA9 PHE 9 HB2 -0.25 -0.04 0.04 -0.04 3.15 2.86 1n2yA9 PHE 9 HB3 -0.10 0.07 0.11 -0.04 3.06 3.11 1n2yA9 PHE 9 HD2 -0.14 -0.04 -0.13 -0.04 7.28 6.93 1n2yA9 PHE 9 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.21 1n2yA9 PHE 9 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 1n2yA9 ARG 10 H -0.42 0.05 -0.20 -0.55 8.46 7.34 1n2yA9 ARG 10 HA -0.17 -0.13 -0.43 -0.75 4.34 2.87 1n2yA9 ARG 10 HB2 -0.07 0.11 -0.06 -0.04 1.90 1.84 1n2yA9 ARG 10 HB3 -0.16 -0.23 0.05 -0.04 1.80 1.42 1n2yA9 ARG 10 HG2 -0.20 0.02 0.02 -0.04 1.67 1.47 1n2yA9 ARG 10 HG3 -0.07 0.04 -0.29 -0.04 1.67 1.31 1n2yA9 ARG 10 HD2 -0.02 0.07 -0.22 -0.04 3.22 3.01 1n2yA9 ARG 10 HD3 -0.06 0.00 -0.09 -0.04 3.22 3.03 1n2yA9 GLY 11 H -0.02 0.34 0.18 -0.55 8.43 8.38 1n2yA9 GLY 11 HA2 0.02 0.03 0.40 -0.51 4.01 3.96 1n2yA9 GLY 11 HA3 0.05 0.05 0.41 -0.51 4.01 4.01 1n2yA9 PRO 12 HA 0.01 0.18 0.65 -0.51 4.44 4.78 1n2yA9 PRO 12 HB2 0.02 -0.31 0.18 -0.04 2.28 2.13 1n2yA9 PRO 12 HB3 0.02 0.05 0.04 -0.04 2.02 2.10 1n2yA9 PRO 12 HG2 0.06 0.02 0.11 -0.04 2.03 2.17 1n2yA9 PRO 12 HG3 0.04 0.09 -0.00 -0.04 2.03 2.11 1n2yA9 PRO 12 HD2 0.06 0.14 0.21 -0.04 3.68 4.05 1n2yA9 PRO 12 HD3 0.04 0.22 -0.30 -0.04 3.65 3.58 1n2yA9 GLY 13 H -0.00 0.11 0.07 -0.55 8.43 8.07 1n2yA9 GLY 13 HA2 -0.02 -0.08 0.44 -0.51 4.01 3.84 1n2yA9 GLY 13 HA3 -0.01 0.26 0.86 -0.51 4.01 4.61 1n2yA9 LEU 14 H 0.01 -0.15 -0.01 -0.55 8.37 7.67 1n2yA9 LEU 14 HA 0.00 0.26 0.75 -0.75 4.35 4.61 1n2yA9 LEU 14 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1n2yA9 LEU 14 HB3 0.01 0.11 -0.13 -0.04 1.64 1.60 1n2yA9 LEU 14 HG 0.02 -0.16 -0.08 -0.04 1.64 1.37 1n2yA9 LEU 14 HD13 0.03 -0.03 -0.40 -0.04 0.93 0.48 1n2yA9 LEU 14 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 1n2yA9 CYS 15 H 0.00 0.16 0.01 -0.55 8.50 8.13 1n2yA9 CYS 15 HA 0.01 0.18 0.76 -0.75 4.58 4.78 1n2yA9 CYS 15 HB2 -0.01 0.02 -0.05 -0.04 2.97 2.89 1n2yA9 CYS 15 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04