============================================================================= 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. PHE 1 1.000 -5.941 -1.756 -1.352 -99.200 -91.000 PHE 2 1.000 -8.392 6.307 0.278 -99.200 -91.000 PHE 5 1.000 3.997 5.843 5.536 -99.200 -91.000 PHE 23 1.000 -6.968 9.122 -6.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juyA12 PHE 1 HA -0.01 -0.09 0.21 -0.75 4.62 3.97 2juyA12 PHE 1 HB2 0.00 0.07 -0.14 -0.04 3.15 3.04 2juyA12 PHE 1 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 2juyA12 PHE 1 HD2 -0.04 -0.03 -0.13 -0.04 7.28 7.04 2juyA12 PHE 1 HE2 -0.04 0.06 -0.16 -0.04 7.38 7.19 2juyA12 PHE 1 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.08 2juyA12 PHE 2 H 0.40 0.10 0.07 -0.55 8.34 8.36 2juyA12 PHE 2 HA 0.05 0.15 0.65 -0.75 4.62 4.72 2juyA12 PHE 2 HB2 0.04 -0.03 0.06 -0.04 3.15 3.17 2juyA12 PHE 2 HB3 0.03 0.02 -0.07 -0.04 3.06 2.99 2juyA12 PHE 2 HD2 0.07 -0.00 0.02 -0.04 7.28 7.33 2juyA12 PHE 2 HE2 0.07 -0.01 -0.00 -0.04 7.38 7.40 2juyA12 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 2juyA12 CYS 3 H 0.13 0.19 0.04 -0.55 8.50 8.31 2juyA12 CYS 3 HA 0.08 0.19 0.88 -0.75 4.58 4.97 2juyA12 CYS 3 HB2 0.06 0.18 0.03 -0.04 2.97 3.20 2juyA12 CYS 3 HB3 0.14 0.02 0.03 -0.04 2.97 3.12 2juyA12 PRO 4 HA -0.34 0.15 0.51 -0.51 4.44 4.24 2juyA12 PRO 4 HB2 -1.62 0.04 -0.01 -0.04 2.28 0.65 2juyA12 PRO 4 HB3 -0.36 0.06 0.04 -0.04 2.02 1.72 2juyA12 PRO 4 HG2 -0.19 -0.05 0.04 -0.04 2.03 1.80 2juyA12 PRO 4 HG3 -0.08 0.09 0.05 -0.04 2.03 2.04 2juyA12 PRO 4 HD2 -0.00 -0.03 0.24 -0.04 3.68 3.84 2juyA12 PRO 4 HD3 -0.01 0.33 0.20 -0.04 3.65 4.13 2juyA12 PHE 5 H -0.10 0.00 -0.07 -0.55 8.34 7.62 2juyA12 PHE 5 HA 0.03 0.21 0.64 -0.75 4.62 4.74 2juyA12 PHE 5 HB2 0.02 -0.10 -0.02 -0.04 3.15 3.01 2juyA12 PHE 5 HB3 0.02 0.05 0.01 -0.04 3.06 3.10 2juyA12 PHE 5 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 2juyA12 PHE 5 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2juyA12 PHE 5 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 2juyA12 GLY 6 H 0.21 -0.01 0.06 -0.55 8.43 8.14 2juyA12 GLY 6 HA2 0.08 0.18 0.69 -0.51 4.01 4.45 2juyA12 GLY 6 HA3 0.09 0.12 0.32 -0.51 4.01 4.03 2juyA12 CYS 7 H 0.04 0.54 0.14 -0.55 8.50 8.67 2juyA12 CYS 7 HA -0.02 0.19 0.62 -0.75 4.58 4.61 2juyA12 CYS 7 HB2 -0.06 -0.29 0.13 -0.04 2.97 2.71 2juyA12 CYS 7 HB3 -0.02 -0.06 -0.08 -0.04 2.97 2.77 2juyA12 ALA 8 H 0.07 -0.08 -0.65 -0.55 8.40 7.19 2juyA12 ALA 8 HA 0.04 0.08 -0.27 -0.75 4.34 3.43 2juyA12 ALA 8 HB3 0.13 -0.01 0.03 -0.04 1.41 1.51 2juyA12 LEU 9 H 0.04 0.08 -0.18 -0.55 8.37 7.77 2juyA12 LEU 9 HA 0.01 0.16 0.58 -0.75 4.35 4.34 2juyA12 LEU 9 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 2juyA12 LEU 9 HB3 0.05 0.02 0.19 -0.04 1.64 1.86 2juyA12 LEU 9 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 2juyA12 LEU 9 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 2juyA12 LEU 9 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 2juyA12 VAL 10 H -0.06 0.41 -0.89 -0.55 8.24 7.15 2juyA12 VAL 10 HA -0.26 0.19 0.91 -0.75 4.13 4.21 2juyA12 VAL 10 HB -0.25 -0.15 0.16 -0.04 2.12 1.84 2juyA12 VAL 10 HG13 -0.86 0.00 -0.06 -0.04 0.97 0.02 2juyA12 VAL 10 HG23 -0.31 0.01 -0.26 -0.04 0.95 0.35 2juyA12 ASP 11 H -0.11 0.30 0.25 -0.55 8.40 8.29 2juyA12 ASP 11 HA -0.06 0.13 0.65 -0.75 4.63 4.59 2juyA12 ASP 11 HB2 -0.08 -0.01 0.02 -0.04 2.71 2.60 2juyA12 ASP 11 HB3 -0.05 -0.13 0.21 -0.04 2.70 2.69 2juyA12 CYS 12 H -0.03 0.14 0.15 -0.55 8.50 8.21 2juyA12 CYS 12 HA -0.01 -0.00 0.34 -0.75 4.58 4.15 2juyA12 CYS 12 HB2 -0.01 -0.06 0.26 -0.04 2.97 3.13 2juyA12 CYS 12 HB3 -0.01 -0.00 0.12 -0.04 2.97 3.03 2juyA12 GLY 13 H -0.02 -0.08 -0.71 -0.55 8.43 7.07 2juyA12 GLY 13 HA2 -0.00 0.10 0.26 -0.51 4.01 3.85 2juyA12 GLY 13 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.75 2juyA12 PRO 14 HA 0.05 -0.03 0.55 -0.51 4.44 4.50 2juyA12 PRO 14 HB2 0.02 0.03 0.21 -0.04 2.28 2.51 2juyA12 PRO 14 HB3 0.06 -0.03 0.11 -0.04 2.02 2.11 2juyA12 PRO 14 HG2 0.00 0.04 0.10 -0.04 2.03 2.14 2juyA12 PRO 14 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2juyA12 PRO 14 HD2 0.00 0.10 0.09 -0.04 3.68 3.84 2juyA12 PRO 14 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2juyA12 ASN 15 H 0.01 0.40 -0.14 -0.55 8.53 8.26 2juyA12 ASN 15 HA -0.01 0.12 0.66 -0.75 4.76 4.78 2juyA12 ASN 15 HB2 -0.01 0.04 -0.23 -0.04 2.88 2.64 2juyA12 ASN 15 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.75 2juyA12 ASN 15 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 2juyA12 ASN 15 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.62 2juyA12 ARG 16 H 0.01 0.29 0.16 -0.55 8.46 8.37 2juyA12 ARG 16 HA 0.01 0.18 0.74 -0.75 4.34 4.52 2juyA12 ARG 16 HB2 0.00 0.00 0.16 -0.04 1.90 2.02 2juyA12 ARG 16 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 2juyA12 ARG 16 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 2juyA12 ARG 16 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 2juyA12 ARG 16 HD2 -0.00 -0.04 0.08 -0.04 3.22 3.21 2juyA12 ARG 16 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2juyA12 PRO 17 HA 0.04 -0.03 0.57 -0.51 4.44 4.51 2juyA12 PRO 17 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 2juyA12 PRO 17 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 2juyA12 PRO 17 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2juyA12 PRO 17 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2juyA12 PRO 17 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 2juyA12 PRO 17 HD3 0.01 0.27 0.30 -0.04 3.65 4.20 2juyA12 CYS 18 H 0.04 0.18 0.14 -0.55 8.50 8.31 2juyA12 CYS 18 HA 0.02 0.21 0.70 -0.75 4.58 4.76 2juyA12 CYS 18 HB2 0.04 -0.04 -0.37 -0.04 2.97 2.57 2juyA12 CYS 18 HB3 0.03 -0.01 -0.53 -0.04 2.97 2.42 2juyA12 ARG 19 H 0.02 0.26 0.01 -0.55 8.46 8.20 2juyA12 ARG 19 HA 0.01 0.11 0.74 -0.75 4.34 4.45 2juyA12 ARG 19 HB2 0.01 0.06 0.22 -0.04 1.90 2.15 2juyA12 ARG 19 HB3 0.00 0.08 -0.00 -0.04 1.80 1.83 2juyA12 ARG 19 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 2juyA12 ARG 19 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 2juyA12 ARG 19 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 2juyA12 ARG 19 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 2juyA12 ASP 20 H 0.01 0.17 0.19 -0.55 8.40 8.22 2juyA12 ASP 20 HA -0.01 0.32 0.72 -0.75 4.63 4.91 2juyA12 ASP 20 HB2 -0.01 0.03 -0.04 -0.04 2.71 2.64 2juyA12 ASP 20 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.58 2juyA12 THR 21 H -0.08 0.12 0.18 -0.55 8.28 7.95 2juyA12 THR 21 HA -0.05 0.21 0.94 -0.75 4.39 4.73 2juyA12 THR 21 HB -0.12 -0.02 0.07 -0.04 4.32 4.20 2juyA12 THR 21 HG23 -0.08 -0.01 -0.04 -0.04 1.22 1.06 2juyA12 GLY 22 H -0.17 -0.03 0.05 -0.55 8.43 7.73 2juyA12 GLY 22 HA2 -0.16 0.26 0.83 -0.51 4.01 4.42 2juyA12 GLY 22 HA3 -0.48 -0.01 0.31 -0.51 4.01 3.32 2juyA12 PHE 23 H -1.33 0.17 0.04 -0.55 8.34 6.66 2juyA12 PHE 23 HA 0.01 0.23 0.58 -0.75 4.62 4.69 2juyA12 PHE 23 HB2 0.06 0.04 0.12 -0.04 3.15 3.33 2juyA12 PHE 23 HB3 0.02 0.04 0.05 -0.04 3.06 3.13 2juyA12 PHE 23 HD2 0.04 0.03 0.05 -0.04 7.28 7.36 2juyA12 PHE 23 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2juyA12 PHE 23 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 2juyA12 SER 25 H -0.02 0.15 -0.09 -0.55 8.46 7.96 2juyA12 SER 25 HA -0.18 0.24 0.33 -0.75 4.49 4.13 2juyA12 SER 25 HB2 -0.32 0.09 -0.24 -0.04 3.95 3.43 2juyA12 SER 25 HB3 -0.19 -0.36 -0.01 -0.04 3.93 3.33 2juyA12 CYS 26 H 0.14 0.18 0.04 -0.55 8.50 8.32 2juyA12 CYS 26 HA 0.06 0.17 0.40 -0.75 4.58 4.45 2juyA12 CYS 26 HB2 0.10 0.11 -0.06 -0.04 2.97 3.08 2juyA12 CYS 26 HB3 0.06 -0.11 -0.27 -0.04 2.97 2.61 2juyA12 ASP 27 H 0.07 0.50 0.09 -0.55 8.40 8.51 2juyA12 ASP 27 HA 0.07 0.09 0.70 -0.75 4.63 4.74 2juyA12 ASP 27 HB2 0.13 -0.01 -0.04 -0.04 2.71 2.75 2juyA12 ASP 27 HB3 0.36 0.09 -0.25 -0.04 2.70 2.86 2juyA12 CYS 28 H 0.01 0.20 -0.01 -0.55 8.50 8.15 2juyA12 CYS 28 HA 0.01 0.13 0.57 -0.75 4.58 4.54 2juyA12 CYS 28 HB2 -0.00 -0.00 0.06 -0.04 2.97 2.98 2juyA12 CYS 28 HB3 0.00 0.05 0.07 -0.04 2.97 3.05