============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 2 1.000 1.013 1.778 -6.618 -99.200 -91.000 TYR 15 0.840 7.692 -6.708 -3.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1fA13 THR 1 H 0.03 0.62 0.48 -0.55 8.28 8.86 1r1fA13 THR 1 HA 0.07 0.16 0.16 -0.75 4.39 4.01 1r1fA13 THR 1 HB 0.04 0.08 -0.04 -0.04 4.32 4.36 1r1fA13 THR 1 HG23 0.09 -0.03 0.02 -0.04 1.22 1.26 1r1fA13 PHE 2 H 0.20 0.12 0.06 -0.55 8.34 8.17 1r1fA13 PHE 2 HA 0.01 0.54 0.51 -0.75 4.62 4.94 1r1fA13 PHE 2 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 1r1fA13 PHE 2 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1r1fA13 PHE 2 HD2 0.01 0.01 0.01 -0.04 7.28 7.28 1r1fA13 PHE 2 HE2 0.01 0.08 -0.19 -0.04 7.38 7.24 1r1fA13 PHE 2 HZ 0.00 0.08 -0.08 -0.04 7.32 7.29 1r1fA13 CYS 3 H 0.01 0.19 0.01 -0.55 8.50 8.17 1r1fA13 CYS 3 HA -0.11 0.12 0.42 -0.75 4.58 4.26 1r1fA13 CYS 3 HB2 -0.06 -0.26 0.06 -0.04 2.97 2.67 1r1fA13 CYS 3 HB3 -0.05 0.01 0.02 -0.04 2.97 2.91 1r1fA13 GLY 4 H -0.39 0.03 -0.06 -0.55 8.43 7.47 1r1fA13 GLY 4 HA2 -0.80 0.14 0.30 -0.51 4.01 3.14 1r1fA13 GLY 4 HA3 -0.22 0.07 0.37 -0.51 4.01 3.73 1r1fA13 GLU 5 H -0.02 -0.01 0.09 -0.55 8.60 8.11 1r1fA13 GLU 5 HA 0.05 0.20 0.51 -0.75 4.29 4.29 1r1fA13 GLU 5 HB2 0.08 -0.09 -0.04 -0.04 2.09 2.00 1r1fA13 GLU 5 HB3 0.06 0.11 0.04 -0.04 1.99 2.17 1r1fA13 GLU 5 HG2 0.12 -0.05 0.07 -0.04 2.34 2.44 1r1fA13 GLU 5 HG3 0.05 0.15 0.01 -0.04 2.34 2.51 1r1fA13 THR 6 H 0.09 0.24 0.12 -0.55 8.28 8.19 1r1fA13 THR 6 HA 0.18 0.09 1.00 -0.75 4.39 4.90 1r1fA13 THR 6 HB 0.04 -0.04 -0.00 -0.04 4.32 4.28 1r1fA13 THR 6 HG23 0.12 0.06 -0.10 -0.04 1.22 1.25 1r1fA13 CYS 7 H 0.08 0.12 -0.11 -0.55 8.50 8.04 1r1fA13 CYS 7 HA 0.04 0.32 0.40 -0.75 4.58 4.59 1r1fA13 CYS 7 HB2 0.03 0.05 0.14 -0.04 2.97 3.15 1r1fA13 CYS 7 HB3 0.04 -0.06 -0.04 -0.04 2.97 2.88 1r1fA13 ARG 8 H 0.03 0.53 -0.66 -0.55 8.46 7.81 1r1fA13 ARG 8 HA 0.00 -0.18 0.54 -0.75 4.34 3.94 1r1fA13 ARG 8 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1r1fA13 ARG 8 HB3 0.00 0.12 0.09 -0.04 1.80 1.97 1r1fA13 ARG 8 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.63 1r1fA13 ARG 8 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.45 1r1fA13 ARG 8 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 1r1fA13 ARG 8 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1r1fA13 VAL 9 H 0.01 0.11 0.08 -0.55 8.24 7.88 1r1fA13 VAL 9 HA 0.00 0.32 0.60 -0.75 4.13 4.30 1r1fA13 VAL 9 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 1r1fA13 VAL 9 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1r1fA13 VAL 9 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 1r1fA13 ILE 10 H 0.01 -0.05 -0.20 -0.55 8.25 7.46 1r1fA13 ILE 10 HA 0.01 0.26 0.82 -0.75 4.18 4.51 1r1fA13 ILE 10 HB 0.01 0.08 0.11 -0.04 1.89 2.05 1r1fA13 ILE 10 HG12 0.01 -0.11 0.06 -0.04 1.49 1.41 1r1fA13 ILE 10 HG13 0.02 0.00 0.18 -0.04 1.21 1.36 1r1fA13 ILE 10 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1r1fA13 ILE 10 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1r1fA13 PRO 11 HA 0.03 -0.21 0.26 -0.51 4.44 4.01 1r1fA13 PRO 11 HB2 0.02 0.08 -0.01 -0.04 2.28 2.33 1r1fA13 PRO 11 HB3 0.02 -0.04 0.07 -0.04 2.02 2.02 1r1fA13 PRO 11 HG2 0.01 0.03 -0.12 -0.04 2.03 1.91 1r1fA13 PRO 11 HG3 0.01 0.27 -0.37 -0.04 2.03 1.90 1r1fA13 PRO 11 HD2 0.01 0.13 -0.09 -0.04 3.68 3.69 1r1fA13 PRO 11 HD3 0.01 0.33 -0.94 -0.04 3.65 3.02 1r1fA13 VAL 12 H 0.03 0.05 0.02 -0.55 8.24 7.79 1r1fA13 VAL 12 HA 0.02 0.02 0.31 -0.75 4.13 3.72 1r1fA13 VAL 12 HB 0.02 0.21 0.18 -0.04 2.12 2.49 1r1fA13 VAL 12 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1r1fA13 VAL 12 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 1r1fA13 CYS 13 H 0.04 0.06 -0.01 -0.55 8.50 8.03 1r1fA13 CYS 13 HA 0.06 0.01 0.29 -0.75 4.58 4.18 1r1fA13 CYS 13 HB2 0.04 0.17 0.06 -0.04 2.97 3.19 1r1fA13 CYS 13 HB3 0.06 -0.12 -0.00 -0.04 2.97 2.87 1r1fA13 THR 14 H 0.06 0.24 0.29 -0.55 8.28 8.32 1r1fA13 THR 14 HA 0.03 0.20 0.64 -0.75 4.39 4.50 1r1fA13 THR 14 HB 0.04 0.01 0.06 -0.04 4.32 4.39 1r1fA13 THR 14 HG23 0.02 0.04 -0.03 -0.04 1.22 1.22 1r1fA13 TYR 15 H 0.14 -0.01 -0.06 -0.55 8.29 7.81 1r1fA13 TYR 15 HA -0.01 0.25 0.62 -0.75 4.56 4.66 1r1fA13 TYR 15 HB2 -0.01 0.06 0.08 -0.04 3.06 3.15 1r1fA13 TYR 15 HB3 -0.02 -0.16 0.11 -0.04 2.98 2.87 1r1fA13 TYR 15 HD2 -0.03 -0.04 -0.04 -0.04 7.15 6.99 1r1fA13 TYR 15 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.79 1r1fA13 SER 16 H 0.07 0.02 -0.09 -0.55 8.46 7.92 1r1fA13 SER 16 HA -0.22 0.23 0.61 -0.75 4.49 4.35 1r1fA13 SER 16 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 1r1fA13 SER 16 HB3 -0.05 0.06 0.13 -0.04 3.93 4.02 1r1fA13 ALA 17 H -0.04 0.12 -1.14 -0.55 8.40 6.80 1r1fA13 ALA 17 HA -0.01 0.12 0.37 -0.75 4.34 4.05 1r1fA13 ALA 17 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1r1fA13 ALA 18 H -0.09 0.18 -0.38 -0.55 8.40 7.57 1r1fA13 ALA 18 HA -0.04 0.11 0.35 -0.75 4.34 4.00 1r1fA13 ALA 18 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1r1fA13 LEU 19 H -0.07 0.11 -0.33 -0.55 8.37 7.54 1r1fA13 LEU 19 HA -0.04 0.11 0.43 -0.75 4.35 4.10 1r1fA13 LEU 19 HB2 -0.06 0.02 0.07 -0.04 1.64 1.64 1r1fA13 LEU 19 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1r1fA13 LEU 19 HG -0.03 0.03 0.03 -0.04 1.64 1.63 1r1fA13 LEU 19 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1r1fA13 LEU 19 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.81 1r1fA13 GLY 20 H -0.03 0.14 -0.74 -0.55 8.43 7.25 1r1fA13 GLY 20 HA2 -0.01 0.10 0.25 -0.51 4.01 3.83 1r1fA13 GLY 20 HA3 -0.01 0.09 0.55 -0.51 4.01 4.14 1r1fA13 CYS 21 H -0.02 0.17 -0.03 -0.55 8.50 8.07 1r1fA13 CYS 21 HA 0.00 0.20 0.47 -0.75 4.58 4.51 1r1fA13 CYS 21 HB2 -0.01 -0.01 -0.17 -0.04 2.97 2.75 1r1fA13 CYS 21 HB3 0.01 -0.18 -0.15 -0.04 2.97 2.61 1r1fA13 THR 22 H 0.01 0.44 0.38 -0.55 8.28 8.57 1r1fA13 THR 22 HA 0.02 0.06 1.00 -0.75 4.39 4.72 1r1fA13 THR 22 HB 0.01 0.05 0.05 -0.04 4.32 4.38 1r1fA13 THR 22 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 1r1fA13 CYS 23 H 0.02 0.17 0.20 -0.55 8.50 8.35 1r1fA13 CYS 23 HA 0.04 0.20 0.88 -0.75 4.58 4.95 1r1fA13 CYS 23 HB2 0.04 -0.12 0.01 -0.04 2.97 2.86 1r1fA13 CYS 23 HB3 0.03 0.08 0.03 -0.04 2.97 3.06 1r1fA13 ASP 24 H 0.03 0.10 0.23 -0.55 8.40 8.20 1r1fA13 ASP 24 HA 0.01 0.23 0.73 -0.75 4.63 4.85 1r1fA13 ASP 24 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 1r1fA13 ASP 24 HB3 0.01 -0.22 0.24 -0.04 2.70 2.69 1r1fA13 ASP 25 H 0.01 -0.21 0.12 -0.55 8.40 7.77 1r1fA13 ASP 25 HA 0.01 -0.10 0.15 -0.75 4.63 3.93 1r1fA13 ASP 25 HB2 0.02 -0.09 -0.07 -0.04 2.71 2.53 1r1fA13 ASP 25 HB3 0.01 0.24 -0.16 -0.04 2.70 2.75 1r1fA13 ARG 26 H 0.00 -0.05 -0.13 -0.55 8.46 7.72 1r1fA13 ARG 26 HA 0.00 0.20 0.66 -0.75 4.34 4.44 1r1fA13 ARG 26 HB2 -0.00 0.06 0.19 -0.04 1.90 2.10 1r1fA13 ARG 26 HB3 -0.00 0.02 0.15 -0.04 1.80 1.93 1r1fA13 ARG 26 HG2 0.00 0.22 -0.57 -0.04 1.67 1.29 1r1fA13 ARG 26 HG3 -0.00 -0.03 -0.21 -0.04 1.67 1.39 1r1fA13 ARG 26 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 1r1fA13 ARG 26 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 1r1fA13 SER 27 H 0.00 0.13 0.03 -0.55 8.46 8.08 1r1fA13 SER 27 HA 0.00 0.05 0.33 -0.75 4.49 4.12 1r1fA13 SER 27 HB2 0.00 -0.04 -0.09 -0.04 3.95 3.77 1r1fA13 SER 27 HB3 -0.00 0.28 0.34 -0.04 3.93 4.51 1r1fA13 ASP 28 H 0.00 -0.43 -0.34 -0.55 8.40 7.09 1r1fA13 ASP 28 HA 0.00 0.26 0.46 -0.75 4.63 4.59 1r1fA13 ASP 28 HB2 -0.00 0.35 0.07 -0.04 2.71 3.08 1r1fA13 ASP 28 HB3 -0.01 0.01 -0.13 -0.04 2.70 2.54 1r1fA13 GLY 29 H 0.00 0.24 0.04 -0.55 8.43 8.16 1r1fA13 GLY 29 HA2 -0.01 0.26 0.55 -0.51 4.01 4.30 1r1fA13 GLY 29 HA3 0.01 -0.28 0.47 -0.51 4.01 3.70 1r1fA13 LEU 30 H 0.02 0.02 0.20 -0.55 8.37 8.06 1r1fA13 LEU 30 HA 0.02 0.05 0.64 -0.75 4.35 4.31 1r1fA13 LEU 30 HB2 -0.04 0.09 -0.39 -0.04 1.64 1.26 1r1fA13 LEU 30 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1r1fA13 LEU 30 HG -0.13 0.04 -0.02 -0.04 1.64 1.49 1r1fA13 LEU 30 HD13 0.15 0.01 -0.10 -0.04 0.93 0.95 1r1fA13 LEU 30 HD23 -0.37 0.02 0.11 -0.04 0.89 0.61 1r1fA13 CYS 31 H 0.21 0.19 0.17 -0.55 8.50 8.53 1r1fA13 CYS 31 HA 0.08 0.03 0.44 -0.75 4.58 4.38 1r1fA13 CYS 31 HB2 0.20 0.12 0.17 -0.04 2.97 3.41 1r1fA13 CYS 31 HB3 0.08 0.04 -0.06 -0.04 2.97 2.98 1r1fA13 LYS 32 H 0.06 0.35 -0.05 -0.55 8.42 8.21 1r1fA13 LYS 32 HA 0.08 0.10 0.69 -0.75 4.32 4.44 1r1fA13 LYS 32 HB2 0.05 0.11 0.14 -0.04 1.87 2.12 1r1fA13 LYS 32 HB3 0.03 0.09 0.06 -0.04 1.79 1.93 1r1fA13 LYS 32 HG2 0.04 0.06 -0.04 -0.04 1.46 1.48 1r1fA13 LYS 32 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.41 1r1fA13 LYS 32 HD2 0.12 0.19 -0.55 -0.04 1.69 1.41 1r1fA13 LYS 32 HD3 0.06 0.01 -0.24 -0.04 1.68 1.47 1r1fA13 LYS 32 HE2 0.11 -0.44 0.04 -0.04 2.99 2.66 1r1fA13 LYS 32 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.94 1r1fA13 ARG 33 H 0.03 0.29 0.17 -0.55 8.46 8.40 1r1fA13 ARG 33 HA -0.00 0.04 0.45 -0.75 4.34 4.08 1r1fA13 ARG 33 HB2 -0.00 0.28 0.19 -0.04 1.90 2.32 1r1fA13 ARG 33 HB3 0.00 0.07 -0.05 -0.04 1.80 1.78 1r1fA13 ARG 33 HG2 -0.02 -0.04 0.14 -0.04 1.67 1.72 1r1fA13 ARG 33 HG3 -0.03 -0.05 0.07 -0.04 1.67 1.62 1r1fA13 ARG 33 HD2 -0.02 0.06 0.03 -0.04 3.22 3.25 1r1fA13 ARG 33 HD3 -0.01 0.07 0.04 -0.04 3.22 3.28 1r1fA13 ASN 34 H -0.01 0.29 0.06 -0.55 8.53 8.32 1r1fA13 ASN 34 HA 0.00 0.13 0.51 -0.75 4.76 4.65 1r1fA13 ASN 34 HB2 -0.01 -0.00 -0.09 -0.04 2.88 2.74 1r1fA13 ASN 34 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.75 1r1fA13 ASN 34 HD21 -0.01 0.29 -0.25 -0.04 7.03 7.02 1r1fA13 ASN 34 HD22 -0.00 0.18 -0.07 -0.04 7.74 7.80 1r1fA13 GLY 35 H -0.00 0.23 0.03 -0.55 8.43 8.14 1r1fA13 GLY 35 HA2 -0.00 0.04 0.40 -0.51 4.01 3.94 1r1fA13 GLY 35 HA3 -0.00 0.15 0.57 -0.51 4.01 4.21 1r1fA13 ASP 36 H 0.00 0.39 -1.51 -0.55 8.40 6.73 1r1fA13 ASP 36 HA 0.01 0.16 0.53 -0.75 4.63 4.58 1r1fA13 ASP 36 HB2 0.00 0.05 -0.14 -0.04 2.71 2.58 1r1fA13 ASP 36 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1r1fA13 PRO 37 HA 0.01 -0.20 -0.16 -0.51 4.44 3.58 1r1fA13 PRO 37 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1r1fA13 PRO 37 HB3 0.02 0.25 -0.17 -0.04 2.02 2.08 1r1fA13 PRO 37 HG2 0.01 0.08 -0.06 -0.04 2.03 2.02 1r1fA13 PRO 37 HG3 0.01 -0.06 -0.34 -0.04 2.03 1.59 1r1fA13 PRO 37 HD2 0.01 0.18 -0.13 -0.04 3.68 3.70 1r1fA13 PRO 37 HD3 0.01 -0.05 -0.59 -0.04 3.65 2.97