============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2jA13 CYS 1 HA 0.00 0.11 0.20 -0.75 4.58 4.14 2f2jA13 CYS 1 HB2 0.00 0.36 -0.04 -0.04 2.97 3.25 2f2jA13 CYS 1 HB3 0.00 -0.13 -0.08 -0.04 2.97 2.72 2f2jA13 GLY 2 H 0.00 0.24 -0.06 -0.55 8.43 8.06 2f2jA13 GLY 2 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2f2jA13 GLY 2 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 2f2jA13 GLU 3 H 0.00 0.45 -0.89 -0.55 8.60 7.61 2f2jA13 GLU 3 HA 0.00 0.05 0.36 -0.75 4.29 3.95 2f2jA13 GLU 3 HB2 0.00 -0.09 -0.05 -0.04 2.09 1.91 2f2jA13 GLU 3 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 2f2jA13 GLU 3 HG2 0.00 0.30 0.11 -0.04 2.34 2.70 2f2jA13 GLU 3 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 2f2jA13 THR 4 H 0.00 0.10 0.15 -0.55 8.28 7.98 2f2jA13 THR 4 HA 0.00 0.17 0.57 -0.75 4.39 4.38 2f2jA13 THR 4 HB 0.00 0.02 -0.08 -0.04 4.32 4.22 2f2jA13 THR 4 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 2f2jA13 CYS 5 H 0.00 0.15 0.03 -0.55 8.50 8.13 2f2jA13 CYS 5 HA 0.00 0.51 0.90 -0.75 4.58 5.23 2f2jA13 CYS 5 HB2 0.00 -0.28 -0.17 -0.04 2.97 2.48 2f2jA13 CYS 5 HB3 0.00 0.06 -0.28 -0.04 2.97 2.71 2f2jA13 VAL 6 H 0.00 0.41 0.20 -0.55 8.24 8.30 2f2jA13 VAL 6 HA 0.00 0.17 0.53 -0.75 4.13 4.07 2f2jA13 VAL 6 HB 0.00 -0.03 0.22 -0.04 2.12 2.27 2f2jA13 VAL 6 HG13 0.00 0.02 0.06 -0.04 0.97 1.01 2f2jA13 VAL 6 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 2f2jA13 GLY 7 H 0.00 0.70 -0.49 -0.55 8.43 8.10 2f2jA13 GLY 7 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 2f2jA13 GLY 7 HA3 0.00 0.21 0.75 -0.51 4.01 4.46 2f2jA13 GLY 8 H 0.00 0.06 -0.63 -0.55 8.43 7.31 2f2jA13 GLY 8 HA2 0.00 0.06 0.26 -0.51 4.01 3.81 2f2jA13 GLY 8 HA3 0.00 0.12 0.34 -0.51 4.01 3.95 2f2jA13 THR 9 H 0.00 -0.04 -0.01 -0.55 8.28 7.68 2f2jA13 THR 9 HA 0.00 0.24 0.86 -0.75 4.39 4.74 2f2jA13 THR 9 HB 0.00 0.08 -0.08 -0.04 4.32 4.28 2f2jA13 THR 9 HG23 0.00 0.06 -0.18 -0.04 1.22 1.06 2f2jA13 CYS 10 H 0.00 0.29 0.09 -0.55 8.50 8.33 2f2jA13 CYS 10 HA 0.00 0.17 0.89 -0.75 4.58 4.89 2f2jA13 CYS 10 HB2 0.00 0.30 -0.02 -0.04 2.97 3.21 2f2jA13 CYS 10 HB3 0.00 -0.03 -0.14 -0.04 2.97 2.76 2f2jA13 ASN 11 H 0.00 0.17 0.06 -0.55 8.53 8.22 2f2jA13 ASN 11 HA 0.00 0.07 0.38 -0.75 4.76 4.45 2f2jA13 ASN 11 HB2 0.00 0.04 0.01 -0.04 2.88 2.88 2f2jA13 ASN 11 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 2f2jA13 ASN 11 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2f2jA13 ASN 11 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2f2jA13 THR 12 H 0.00 0.01 -0.15 -0.55 8.28 7.59 2f2jA13 THR 12 HA 0.00 0.16 0.55 -0.75 4.39 4.35 2f2jA13 THR 12 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 2f2jA13 THR 12 HG23 0.00 0.04 -0.07 -0.04 1.22 1.15 2f2jA13 PRO 13 HA 0.00 0.02 0.37 -0.51 4.44 4.31 2f2jA13 PRO 13 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2f2jA13 PRO 13 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2f2jA13 PRO 13 HG2 0.00 0.00 0.14 -0.04 2.03 2.13 2f2jA13 PRO 13 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 2f2jA13 PRO 13 HD2 0.00 0.01 0.29 -0.04 3.68 3.94 2f2jA13 PRO 13 HD3 0.00 0.36 0.34 -0.04 3.65 4.31 2f2jA13 GLY 14 H 0.00 0.16 0.12 -0.55 8.43 8.17 2f2jA13 GLY 14 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2f2jA13 GLY 14 HA3 0.00 0.23 0.84 -0.51 4.01 4.57 2f2jA13 CYS 15 H 0.00 0.52 -0.22 -0.55 8.50 8.26 2f2jA13 CYS 15 HA 0.00 0.18 0.59 -0.75 4.58 4.60 2f2jA13 CYS 15 HB2 0.00 0.08 -0.06 -0.04 2.97 2.95 2f2jA13 CYS 15 HB3 0.00 -0.11 -0.51 -0.04 2.97 2.31 2f2jA13 THR 16 H 0.00 0.61 0.37 -0.55 8.28 8.71 2f2jA13 THR 16 HA 0.00 0.06 0.58 -0.75 4.39 4.28 2f2jA13 THR 16 HB 0.00 0.10 0.01 -0.04 4.32 4.38 2f2jA13 THR 16 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 2f2jA13 CYS 17 H 0.00 0.12 0.06 -0.55 8.50 8.13 2f2jA13 CYS 17 HA 0.00 0.02 0.26 -0.75 4.58 4.10 2f2jA13 CYS 17 HB2 0.00 -0.10 -0.24 -0.04 2.97 2.59 2f2jA13 CYS 17 HB3 0.00 0.05 0.02 -0.04 2.97 3.00 2f2jA13 SER 18 H 0.00 0.29 0.17 -0.55 8.46 8.37 2f2jA13 SER 18 HA 0.00 0.14 0.73 -0.75 4.49 4.61 2f2jA13 SER 18 HB2 0.00 0.27 0.00 -0.04 3.95 4.18 2f2jA13 SER 18 HB3 0.00 -0.13 0.13 -0.04 3.93 3.88 2f2jA13 LYS 19 H 0.00 0.16 0.11 -0.55 8.42 8.13 2f2jA13 LYS 19 HA 0.00 0.01 0.38 -0.75 4.32 3.96 2f2jA13 LYS 19 HB2 0.00 0.01 0.15 -0.04 1.87 1.98 2f2jA13 LYS 19 HB3 0.00 0.03 0.19 -0.04 1.79 1.96 2f2jA13 LYS 19 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 2f2jA13 LYS 19 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 2f2jA13 LYS 19 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2f2jA13 LYS 19 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 2f2jA13 LYS 19 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2f2jA13 LYS 19 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2f2jA13 ASN 20 H 0.00 0.18 0.40 -0.55 8.53 8.56 2f2jA13 ASN 20 HA 0.00 -0.07 0.40 -0.75 4.76 4.34 2f2jA13 ASN 20 HB2 0.00 0.15 -0.14 -0.04 2.88 2.85 2f2jA13 ASN 20 HB3 0.00 0.00 0.23 -0.04 2.79 2.98 2f2jA13 ASN 20 HD21 0.00 0.01 0.06 -0.04 7.03 7.07 2f2jA13 ASN 20 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2f2jA13 LYS 21 H 0.00 0.29 -0.78 -0.55 8.42 7.38 2f2jA13 LYS 21 HA 0.00 0.41 0.55 -0.75 4.32 4.52 2f2jA13 LYS 21 HB2 0.00 -0.09 -0.26 -0.04 1.87 1.48 2f2jA13 LYS 21 HB3 0.00 -0.03 -0.20 -0.04 1.79 1.51 2f2jA13 LYS 21 HG2 0.00 0.23 -0.67 -0.04 1.46 0.98 2f2jA13 LYS 21 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.22 2f2jA13 LYS 21 HD2 0.00 -0.08 0.01 -0.04 1.69 1.57 2f2jA13 LYS 21 HD3 0.00 0.05 0.09 -0.04 1.68 1.78 2f2jA13 LYS 21 HE2 0.00 -0.11 0.02 -0.04 2.99 2.86 2f2jA13 LYS 21 HE3 0.00 -0.09 0.08 -0.04 2.99 2.93 2f2jA13 CYS 22 H 0.00 0.52 -0.09 -0.55 8.50 8.38 2f2jA13 CYS 22 HA 0.00 0.15 0.56 -0.75 4.58 4.53 2f2jA13 CYS 22 HB2 0.00 -0.07 -0.10 -0.04 2.97 2.76 2f2jA13 CYS 22 HB3 0.00 0.04 -0.31 -0.04 2.97 2.66 2f2jA13 THR 23 H 0.00 0.72 0.12 -0.55 8.28 8.57 2f2jA13 THR 23 HA 0.00 0.26 0.75 -0.75 4.39 4.65 2f2jA13 THR 23 HB 0.00 -0.14 -0.72 -0.04 4.32 3.41 2f2jA13 THR 23 HG23 0.00 0.01 -0.40 -0.04 1.22 0.79 2f2jA13 ARG 24 H 0.00 0.90 0.20 -0.55 8.46 9.01 2f2jA13 ARG 24 HA 0.00 0.25 0.71 -0.75 4.34 4.54 2f2jA13 ARG 24 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 2f2jA13 ARG 24 HB3 0.00 -0.02 0.23 -0.04 1.80 1.97 2f2jA13 ARG 24 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.54 2f2jA13 ARG 24 HG3 0.00 0.01 -0.20 -0.04 1.67 1.44 2f2jA13 ARG 24 HD2 0.00 0.01 -0.03 -0.04 3.22 3.15 2f2jA13 ARG 24 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.15 2f2jA13 ASN 25 H 0.00 0.34 0.26 -0.55 8.53 8.58 2f2jA13 ASN 25 HA 0.00 0.03 0.34 -0.75 4.76 4.38 2f2jA13 ASN 25 HB2 0.00 0.00 -0.11 -0.04 2.88 2.74 2f2jA13 ASN 25 HB3 0.00 0.11 0.21 -0.04 2.79 3.07 2f2jA13 ASN 25 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 2f2jA13 ASN 25 HD22 0.00 0.01 0.13 -0.04 7.74 7.85 2f2jA13 GLY 26 H 0.00 0.10 -0.43 -0.55 8.43 7.56 2f2jA13 GLY 26 HA2 0.00 -0.00 0.21 -0.51 4.01 3.71 2f2jA13 GLY 26 HA3 0.00 0.20 0.61 -0.51 4.01 4.31 2f2jA13 LEU 27 H 0.00 0.44 -0.81 -0.55 8.37 7.46 2f2jA13 LEU 27 HA 0.00 0.19 0.57 -0.75 4.35 4.35 2f2jA13 LEU 27 HB2 0.00 0.08 0.05 -0.04 1.64 1.73 2f2jA13 LEU 27 HB3 0.00 -0.05 0.19 -0.04 1.64 1.74 2f2jA13 LEU 27 HG 0.00 -0.02 -0.21 -0.04 1.64 1.36 2f2jA13 LEU 27 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2f2jA13 LEU 27 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2f2jA13 PRO 28 HA 0.00 0.09 0.31 -0.51 4.44 4.34 2f2jA13 PRO 28 HB2 0.00 0.03 0.23 -0.04 2.28 2.49 2f2jA13 PRO 28 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2f2jA13 PRO 28 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2f2jA13 PRO 28 HG3 0.00 0.06 0.03 -0.04 2.03 2.07 2f2jA13 PRO 28 HD2 0.00 0.07 0.11 -0.04 3.68 3.82 2f2jA13 PRO 28 HD3 0.00 0.43 0.43 -0.04 3.65 4.47 2f2jA13 VAL 29 H 0.00 0.47 0.07 -0.55 8.24 8.23 2f2jA13 VAL 29 HA 0.00 0.14 0.66 -0.75 4.13 4.17 2f2jA13 VAL 29 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 2f2jA13 VAL 29 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2f2jA13 VAL 29 HG23 0.00 0.03 0.05 -0.04 0.95 0.99