============================================================================= 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 ============================================================================= 2f2jA12 CYS 1 HA 0.00 0.10 0.19 -0.75 4.58 4.11 2f2jA12 CYS 1 HB2 0.00 0.31 -0.08 -0.04 2.97 3.16 2f2jA12 CYS 1 HB3 0.00 -0.08 -0.08 -0.04 2.97 2.77 2f2jA12 GLY 2 H 0.00 0.26 -0.06 -0.55 8.43 8.08 2f2jA12 GLY 2 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2f2jA12 GLY 2 HA3 0.00 0.11 0.50 -0.51 4.01 4.12 2f2jA12 GLU 3 H 0.00 0.26 -0.85 -0.55 8.60 7.46 2f2jA12 GLU 3 HA 0.00 0.05 0.39 -0.75 4.29 3.97 2f2jA12 GLU 3 HB2 0.00 -0.06 -0.06 -0.04 2.09 1.93 2f2jA12 GLU 3 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2f2jA12 GLU 3 HG2 0.00 0.03 0.07 -0.04 2.34 2.39 2f2jA12 GLU 3 HG3 0.00 0.23 0.05 -0.04 2.34 2.58 2f2jA12 THR 4 H 0.00 0.10 0.20 -0.55 8.28 8.03 2f2jA12 THR 4 HA 0.00 0.21 0.71 -0.75 4.39 4.55 2f2jA12 THR 4 HB 0.00 -0.01 -0.05 -0.04 4.32 4.22 2f2jA12 THR 4 HG23 0.00 0.15 0.05 -0.04 1.22 1.38 2f2jA12 CYS 5 H 0.00 0.19 -0.02 -0.55 8.50 8.12 2f2jA12 CYS 5 HA 0.00 0.55 1.10 -0.75 4.58 5.48 2f2jA12 CYS 5 HB2 0.00 -0.33 -0.13 -0.04 2.97 2.47 2f2jA12 CYS 5 HB3 0.00 0.06 -0.29 -0.04 2.97 2.71 2f2jA12 VAL 6 H 0.00 0.36 0.16 -0.55 8.24 8.21 2f2jA12 VAL 6 HA 0.00 0.17 0.52 -0.75 4.13 4.06 2f2jA12 VAL 6 HB 0.00 -0.03 0.21 -0.04 2.12 2.26 2f2jA12 VAL 6 HG13 0.00 0.02 0.06 -0.04 0.97 1.01 2f2jA12 VAL 6 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2f2jA12 GLY 7 H 0.00 0.69 -0.49 -0.55 8.43 8.08 2f2jA12 GLY 7 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 2f2jA12 GLY 7 HA3 0.00 0.21 0.74 -0.51 4.01 4.45 2f2jA12 GLY 8 H 0.00 0.07 -0.65 -0.55 8.43 7.30 2f2jA12 GLY 8 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 2f2jA12 GLY 8 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 2f2jA12 THR 9 H 0.00 -0.03 -0.01 -0.55 8.28 7.69 2f2jA12 THR 9 HA 0.00 0.25 0.87 -0.75 4.39 4.75 2f2jA12 THR 9 HB 0.00 0.08 -0.07 -0.04 4.32 4.29 2f2jA12 THR 9 HG23 0.00 0.03 -0.15 -0.04 1.22 1.05 2f2jA12 CYS 10 H 0.00 0.30 0.09 -0.55 8.50 8.35 2f2jA12 CYS 10 HA 0.00 0.18 0.81 -0.75 4.58 4.82 2f2jA12 CYS 10 HB2 0.00 0.23 -0.07 -0.04 2.97 3.09 2f2jA12 CYS 10 HB3 0.00 -0.02 -0.18 -0.04 2.97 2.74 2f2jA12 ASN 11 H 0.00 0.14 0.07 -0.55 8.53 8.19 2f2jA12 ASN 11 HA 0.00 0.08 0.42 -0.75 4.76 4.51 2f2jA12 ASN 11 HB2 0.00 0.01 0.09 -0.04 2.88 2.95 2f2jA12 ASN 11 HB3 0.00 -0.06 0.16 -0.04 2.79 2.85 2f2jA12 ASN 11 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.92 2f2jA12 ASN 11 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 2f2jA12 THR 12 H 0.00 0.01 -0.03 -0.55 8.28 7.71 2f2jA12 THR 12 HA 0.00 0.12 0.44 -0.75 4.39 4.20 2f2jA12 THR 12 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 2f2jA12 THR 12 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 2f2jA12 PRO 13 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2f2jA12 PRO 13 HB2 0.00 0.00 0.08 -0.04 2.28 2.33 2f2jA12 PRO 13 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2f2jA12 PRO 13 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 2f2jA12 PRO 13 HG3 0.00 0.09 0.15 -0.04 2.03 2.23 2f2jA12 PRO 13 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2f2jA12 PRO 13 HD3 0.00 0.30 0.36 -0.04 3.65 4.27 2f2jA12 GLY 14 H 0.00 0.18 0.12 -0.55 8.43 8.18 2f2jA12 GLY 14 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 2f2jA12 GLY 14 HA3 0.00 0.22 0.82 -0.51 4.01 4.54 2f2jA12 CYS 15 H 0.00 0.51 -0.28 -0.55 8.50 8.18 2f2jA12 CYS 15 HA 0.00 0.17 0.53 -0.75 4.58 4.53 2f2jA12 CYS 15 HB2 0.00 0.05 -0.06 -0.04 2.97 2.92 2f2jA12 CYS 15 HB3 0.00 -0.08 -0.41 -0.04 2.97 2.44 2f2jA12 THR 16 H 0.00 0.63 0.35 -0.55 8.28 8.71 2f2jA12 THR 16 HA 0.00 0.10 0.65 -0.75 4.39 4.39 2f2jA12 THR 16 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 2f2jA12 THR 16 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 2f2jA12 CYS 17 H 0.00 0.12 0.03 -0.55 8.50 8.11 2f2jA12 CYS 17 HA 0.00 0.03 0.24 -0.75 4.58 4.10 2f2jA12 CYS 17 HB2 0.00 -0.10 -0.26 -0.04 2.97 2.57 2f2jA12 CYS 17 HB3 0.00 0.04 -0.01 -0.04 2.97 2.97 2f2jA12 SER 18 H 0.00 0.32 0.14 -0.55 8.46 8.37 2f2jA12 SER 18 HA 0.00 0.14 0.74 -0.75 4.49 4.62 2f2jA12 SER 18 HB2 0.00 -0.02 -0.18 -0.04 3.95 3.71 2f2jA12 SER 18 HB3 0.00 0.22 -0.04 -0.04 3.93 4.07 2f2jA12 LYS 19 H 0.00 0.16 0.11 -0.55 8.42 8.13 2f2jA12 LYS 19 HA 0.00 0.01 0.39 -0.75 4.32 3.96 2f2jA12 LYS 19 HB2 0.00 0.02 0.20 -0.04 1.87 2.04 2f2jA12 LYS 19 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2f2jA12 LYS 19 HG2 0.00 0.02 0.05 -0.04 1.46 1.50 2f2jA12 LYS 19 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2f2jA12 LYS 19 HD2 0.00 0.03 0.04 -0.04 1.69 1.71 2f2jA12 LYS 19 HD3 0.00 -0.11 0.13 -0.04 1.68 1.66 2f2jA12 LYS 19 HE2 0.00 0.02 0.05 -0.04 2.99 3.01 2f2jA12 LYS 19 HE3 0.00 0.01 0.07 -0.04 2.99 3.03 2f2jA12 ASN 20 H 0.00 0.17 0.38 -0.55 8.53 8.53 2f2jA12 ASN 20 HA 0.00 -0.04 0.41 -0.75 4.76 4.38 2f2jA12 ASN 20 HB2 0.00 -0.07 -0.07 -0.04 2.88 2.70 2f2jA12 ASN 20 HB3 0.00 0.19 0.09 -0.04 2.79 3.03 2f2jA12 ASN 20 HD21 0.00 0.06 0.05 -0.04 7.03 7.09 2f2jA12 ASN 20 HD22 0.00 -0.03 0.07 -0.04 7.74 7.74 2f2jA12 LYS 21 H 0.00 0.30 -0.78 -0.55 8.42 7.38 2f2jA12 LYS 21 HA 0.00 0.22 0.64 -0.75 4.32 4.43 2f2jA12 LYS 21 HB2 0.00 0.02 -0.13 -0.04 1.87 1.72 2f2jA12 LYS 21 HB3 0.00 0.13 -0.08 -0.04 1.79 1.80 2f2jA12 LYS 21 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 2f2jA12 LYS 21 HG3 0.00 0.27 -0.34 -0.04 1.46 1.35 2f2jA12 LYS 21 HD2 0.00 -0.17 -0.34 -0.04 1.69 1.14 2f2jA12 LYS 21 HD3 0.00 0.03 -0.33 -0.04 1.68 1.34 2f2jA12 LYS 21 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2f2jA12 LYS 21 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.80 2f2jA12 CYS 22 H 0.00 0.79 0.05 -0.55 8.50 8.79 2f2jA12 CYS 22 HA 0.00 0.17 0.54 -0.75 4.58 4.54 2f2jA12 CYS 22 HB2 0.00 -0.07 -0.14 -0.04 2.97 2.72 2f2jA12 CYS 22 HB3 0.00 0.03 -0.37 -0.04 2.97 2.59 2f2jA12 THR 23 H 0.00 0.77 0.15 -0.55 8.28 8.65 2f2jA12 THR 23 HA 0.00 0.28 0.78 -0.75 4.39 4.70 2f2jA12 THR 23 HB 0.00 -0.15 -0.76 -0.04 4.32 3.36 2f2jA12 THR 23 HG23 0.00 0.01 -0.46 -0.04 1.22 0.73 2f2jA12 ARG 24 H 0.00 0.86 0.20 -0.55 8.46 8.97 2f2jA12 ARG 24 HA 0.00 0.24 0.76 -0.75 4.34 4.59 2f2jA12 ARG 24 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 2f2jA12 ARG 24 HB3 0.00 -0.01 0.22 -0.04 1.80 1.97 2f2jA12 ARG 24 HG2 0.00 -0.01 -0.10 -0.04 1.67 1.52 2f2jA12 ARG 24 HG3 0.00 0.02 -0.18 -0.04 1.67 1.47 2f2jA12 ARG 24 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2f2jA12 ARG 24 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2f2jA12 ASN 25 H 0.00 0.36 0.25 -0.55 8.53 8.59 2f2jA12 ASN 25 HA 0.00 0.05 0.34 -0.75 4.76 4.39 2f2jA12 ASN 25 HB2 0.00 0.00 -0.06 -0.04 2.88 2.78 2f2jA12 ASN 25 HB3 0.00 0.15 0.13 -0.04 2.79 3.03 2f2jA12 ASN 25 HD21 0.00 0.02 0.11 -0.04 7.03 7.12 2f2jA12 ASN 25 HD22 0.00 -0.02 0.06 -0.04 7.74 7.75 2f2jA12 GLY 26 H 0.00 0.11 -0.52 -0.55 8.43 7.46 2f2jA12 GLY 26 HA2 0.00 -0.00 0.19 -0.51 4.01 3.69 2f2jA12 GLY 26 HA3 0.00 0.20 0.62 -0.51 4.01 4.32 2f2jA12 LEU 27 H 0.00 0.47 -0.72 -0.55 8.37 7.58 2f2jA12 LEU 27 HA 0.00 0.18 0.56 -0.75 4.35 4.34 2f2jA12 LEU 27 HB2 0.00 0.08 0.06 -0.04 1.64 1.73 2f2jA12 LEU 27 HB3 0.00 -0.05 0.20 -0.04 1.64 1.75 2f2jA12 LEU 27 HG 0.00 -0.03 -0.17 -0.04 1.64 1.40 2f2jA12 LEU 27 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2f2jA12 LEU 27 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2f2jA12 PRO 28 HA 0.00 0.14 0.39 -0.51 4.44 4.46 2f2jA12 PRO 28 HB2 0.00 0.03 0.20 -0.04 2.28 2.46 2f2jA12 PRO 28 HB3 0.00 0.02 0.01 -0.04 2.02 2.00 2f2jA12 PRO 28 HG2 0.00 0.02 0.05 -0.04 2.03 2.05 2f2jA12 PRO 28 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2f2jA12 PRO 28 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2f2jA12 PRO 28 HD3 0.00 0.42 0.32 -0.04 3.65 4.34 2f2jA12 VAL 29 H 0.00 0.45 -0.24 -0.55 8.24 7.91 2f2jA12 VAL 29 HA 0.00 0.13 0.65 -0.75 4.13 4.16 2f2jA12 VAL 29 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 2f2jA12 VAL 29 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 2f2jA12 VAL 29 HG23 0.00 0.02 0.03 -0.04 0.95 0.95