============================================================================= 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 ============================================================================= 2f2jA2 CYS 1 HA 0.00 0.11 0.15 -0.75 4.58 4.09 2f2jA2 CYS 1 HB2 0.00 0.18 -0.02 -0.04 2.97 3.09 2f2jA2 CYS 1 HB3 0.00 -0.04 -0.11 -0.04 2.97 2.78 2f2jA2 GLY 2 H 0.00 0.18 -0.02 -0.55 8.43 8.05 2f2jA2 GLY 2 HA2 0.00 0.02 0.30 -0.51 4.01 3.81 2f2jA2 GLY 2 HA3 0.00 0.11 0.47 -0.51 4.01 4.08 2f2jA2 GLU 3 H 0.00 0.15 0.00 -0.55 8.60 8.21 2f2jA2 GLU 3 HA 0.00 0.21 0.82 -0.75 4.29 4.56 2f2jA2 GLU 3 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 2f2jA2 GLU 3 HB3 0.00 0.14 -0.10 -0.04 1.99 1.99 2f2jA2 GLU 3 HG2 0.00 0.10 -0.32 -0.04 2.34 2.08 2f2jA2 GLU 3 HG3 0.00 -0.07 -0.14 -0.04 2.34 2.09 2f2jA2 THR 4 H 0.00 0.20 0.17 -0.55 8.28 8.10 2f2jA2 THR 4 HA 0.00 0.14 0.82 -0.75 4.39 4.60 2f2jA2 THR 4 HB 0.00 0.04 -0.06 -0.04 4.32 4.26 2f2jA2 THR 4 HG23 0.00 0.12 -0.04 -0.04 1.22 1.25 2f2jA2 CYS 5 H 0.00 0.16 -0.05 -0.55 8.50 8.06 2f2jA2 CYS 5 HA 0.00 0.55 0.93 -0.75 4.58 5.31 2f2jA2 CYS 5 HB2 0.00 -0.25 -0.17 -0.04 2.97 2.50 2f2jA2 CYS 5 HB3 0.00 0.07 -0.30 -0.04 2.97 2.70 2f2jA2 VAL 6 H 0.00 0.36 0.19 -0.55 8.24 8.24 2f2jA2 VAL 6 HA 0.00 0.17 0.52 -0.75 4.13 4.07 2f2jA2 VAL 6 HB 0.00 -0.03 0.22 -0.04 2.12 2.27 2f2jA2 VAL 6 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 2f2jA2 VAL 6 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 2f2jA2 GLY 7 H 0.00 0.66 -0.57 -0.55 8.43 7.97 2f2jA2 GLY 7 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 2f2jA2 GLY 7 HA3 0.00 0.22 0.80 -0.51 4.01 4.53 2f2jA2 GLY 8 H 0.00 0.05 -0.53 -0.55 8.43 7.41 2f2jA2 GLY 8 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 2f2jA2 GLY 8 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 2f2jA2 THR 9 H 0.00 -0.04 0.00 -0.55 8.28 7.69 2f2jA2 THR 9 HA 0.00 0.24 0.87 -0.75 4.39 4.75 2f2jA2 THR 9 HB 0.00 0.08 -0.08 -0.04 4.32 4.28 2f2jA2 THR 9 HG23 0.00 0.09 -0.17 -0.04 1.22 1.10 2f2jA2 CYS 10 H 0.00 0.30 0.09 -0.55 8.50 8.34 2f2jA2 CYS 10 HA 0.00 0.16 0.84 -0.75 4.58 4.82 2f2jA2 CYS 10 HB2 0.00 0.21 -0.00 -0.04 2.97 3.14 2f2jA2 CYS 10 HB3 0.00 -0.01 -0.14 -0.04 2.97 2.78 2f2jA2 ASN 11 H 0.00 0.15 0.05 -0.55 8.53 8.18 2f2jA2 ASN 11 HA 0.00 0.09 0.41 -0.75 4.76 4.50 2f2jA2 ASN 11 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 2f2jA2 ASN 11 HB3 0.00 0.05 -0.03 -0.04 2.79 2.76 2f2jA2 ASN 11 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2f2jA2 ASN 11 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 2f2jA2 THR 12 H 0.00 0.01 -0.10 -0.55 8.28 7.64 2f2jA2 THR 12 HA 0.00 0.15 0.46 -0.75 4.39 4.24 2f2jA2 THR 12 HB 0.00 -0.09 -0.00 -0.04 4.32 4.19 2f2jA2 THR 12 HG23 0.00 0.05 -0.14 -0.04 1.22 1.09 2f2jA2 PRO 13 HA 0.00 0.03 0.38 -0.51 4.44 4.33 2f2jA2 PRO 13 HB2 0.00 0.00 0.09 -0.04 2.28 2.33 2f2jA2 PRO 13 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2f2jA2 PRO 13 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 2f2jA2 PRO 13 HG3 0.00 0.09 0.14 -0.04 2.03 2.21 2f2jA2 PRO 13 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2f2jA2 PRO 13 HD3 0.00 0.34 0.39 -0.04 3.65 4.35 2f2jA2 GLY 14 H 0.00 0.17 0.13 -0.55 8.43 8.19 2f2jA2 GLY 14 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 2f2jA2 GLY 14 HA3 0.00 0.23 0.82 -0.51 4.01 4.55 2f2jA2 CYS 15 H 0.00 0.52 -0.23 -0.55 8.50 8.24 2f2jA2 CYS 15 HA 0.00 0.15 0.55 -0.75 4.58 4.52 2f2jA2 CYS 15 HB2 0.00 0.03 -0.06 -0.04 2.97 2.90 2f2jA2 CYS 15 HB3 0.00 -0.09 -0.46 -0.04 2.97 2.38 2f2jA2 THR 16 H 0.00 0.52 0.36 -0.55 8.28 8.61 2f2jA2 THR 16 HA 0.00 0.07 0.59 -0.75 4.39 4.30 2f2jA2 THR 16 HB 0.00 0.08 -0.03 -0.04 4.32 4.33 2f2jA2 THR 16 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2f2jA2 CYS 17 H 0.00 0.14 0.07 -0.55 8.50 8.16 2f2jA2 CYS 17 HA 0.00 -0.02 0.26 -0.75 4.58 4.06 2f2jA2 CYS 17 HB2 0.00 -0.08 -0.22 -0.04 2.97 2.63 2f2jA2 CYS 17 HB3 0.00 0.04 0.02 -0.04 2.97 2.99 2f2jA2 SER 18 H 0.00 0.42 0.18 -0.55 8.46 8.52 2f2jA2 SER 18 HA 0.00 0.19 0.87 -0.75 4.49 4.79 2f2jA2 SER 18 HB2 0.00 0.20 0.07 -0.04 3.95 4.18 2f2jA2 SER 18 HB3 0.00 -0.13 0.16 -0.04 3.93 3.93 2f2jA2 LYS 19 H 0.00 0.16 0.12 -0.55 8.42 8.15 2f2jA2 LYS 19 HA 0.00 0.04 0.36 -0.75 4.32 3.96 2f2jA2 LYS 19 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2f2jA2 LYS 19 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 2f2jA2 LYS 19 HG2 0.00 -0.03 0.13 -0.04 1.46 1.52 2f2jA2 LYS 19 HG3 0.00 0.02 0.12 -0.04 1.46 1.56 2f2jA2 LYS 19 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 2f2jA2 LYS 19 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 2f2jA2 LYS 19 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 2f2jA2 LYS 19 HE3 0.00 0.00 0.05 -0.04 2.99 3.00 2f2jA2 ASN 20 H 0.00 0.25 0.41 -0.55 8.53 8.65 2f2jA2 ASN 20 HA 0.00 -0.02 0.39 -0.75 4.76 4.38 2f2jA2 ASN 20 HB2 0.00 -0.04 -0.02 -0.04 2.88 2.77 2f2jA2 ASN 20 HB3 0.00 0.22 -0.04 -0.04 2.79 2.93 2f2jA2 ASN 20 HD21 0.00 -0.01 0.08 -0.04 7.03 7.07 2f2jA2 ASN 20 HD22 0.00 -0.01 0.06 -0.04 7.74 7.74 2f2jA2 LYS 21 H 0.00 0.28 -0.87 -0.55 8.42 7.27 2f2jA2 LYS 21 HA 0.00 0.20 0.79 -0.75 4.32 4.55 2f2jA2 LYS 21 HB2 0.00 -0.07 -0.20 -0.04 1.87 1.55 2f2jA2 LYS 21 HB3 0.00 0.03 -0.09 -0.04 1.79 1.69 2f2jA2 LYS 21 HG2 0.00 0.02 -0.88 -0.04 1.46 0.56 2f2jA2 LYS 21 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.25 2f2jA2 LYS 21 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2f2jA2 LYS 21 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 2f2jA2 LYS 21 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.85 2f2jA2 LYS 21 HE3 0.00 0.18 0.07 -0.04 2.99 3.19 2f2jA2 CYS 22 H 0.00 0.83 0.23 -0.55 8.50 9.01 2f2jA2 CYS 22 HA 0.00 0.12 0.56 -0.75 4.58 4.51 2f2jA2 CYS 22 HB2 0.00 -0.05 -0.07 -0.04 2.97 2.81 2f2jA2 CYS 22 HB3 0.00 0.07 -0.35 -0.04 2.97 2.65 2f2jA2 THR 23 H 0.00 0.69 0.17 -0.55 8.28 8.59 2f2jA2 THR 23 HA 0.00 0.24 0.77 -0.75 4.39 4.65 2f2jA2 THR 23 HB 0.00 -0.09 -0.84 -0.04 4.32 3.34 2f2jA2 THR 23 HG23 0.00 0.05 -0.39 -0.04 1.22 0.84 2f2jA2 ARG 24 H 0.00 0.83 0.21 -0.55 8.46 8.95 2f2jA2 ARG 24 HA 0.00 0.20 0.80 -0.75 4.34 4.59 2f2jA2 ARG 24 HB2 0.00 0.02 0.06 -0.04 1.90 1.94 2f2jA2 ARG 24 HB3 0.00 0.00 0.23 -0.04 1.80 1.99 2f2jA2 ARG 24 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 2f2jA2 ARG 24 HG3 0.00 0.03 -0.19 -0.04 1.67 1.46 2f2jA2 ARG 24 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2f2jA2 ARG 24 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2f2jA2 ASN 25 H 0.00 0.32 0.25 -0.55 8.53 8.56 2f2jA2 ASN 25 HA 0.00 0.04 0.35 -0.75 4.76 4.40 2f2jA2 ASN 25 HB2 0.00 0.00 -0.05 -0.04 2.88 2.79 2f2jA2 ASN 25 HB3 0.00 0.16 0.14 -0.04 2.79 3.05 2f2jA2 ASN 25 HD21 0.00 0.03 0.11 -0.04 7.03 7.13 2f2jA2 ASN 25 HD22 0.00 -0.02 0.06 -0.04 7.74 7.75 2f2jA2 GLY 26 H 0.00 0.11 -0.41 -0.55 8.43 7.59 2f2jA2 GLY 26 HA2 0.00 -0.00 0.20 -0.51 4.01 3.70 2f2jA2 GLY 26 HA3 0.00 0.17 0.52 -0.51 4.01 4.20 2f2jA2 LEU 27 H 0.00 0.40 -0.86 -0.55 8.37 7.36 2f2jA2 LEU 27 HA 0.00 0.21 0.69 -0.75 4.35 4.50 2f2jA2 LEU 27 HB2 0.00 0.08 0.03 -0.04 1.64 1.70 2f2jA2 LEU 27 HB3 0.00 -0.02 0.19 -0.04 1.64 1.77 2f2jA2 LEU 27 HG 0.00 -0.03 -0.18 -0.04 1.64 1.38 2f2jA2 LEU 27 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2f2jA2 LEU 27 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2f2jA2 PRO 28 HA 0.00 0.10 0.39 -0.51 4.44 4.42 2f2jA2 PRO 28 HB2 0.00 0.03 0.22 -0.04 2.28 2.49 2f2jA2 PRO 28 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2f2jA2 PRO 28 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2f2jA2 PRO 28 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2f2jA2 PRO 28 HD2 0.00 0.08 0.10 -0.04 3.68 3.82 2f2jA2 PRO 28 HD3 0.00 0.42 0.38 -0.04 3.65 4.41 2f2jA2 VAL 29 H 0.00 0.51 -0.13 -0.55 8.24 8.07 2f2jA2 VAL 29 HA 0.00 0.13 0.66 -0.75 4.13 4.17 2f2jA2 VAL 29 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2f2jA2 VAL 29 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 2f2jA2 VAL 29 HG23 0.00 0.02 0.03 -0.04 0.95 0.96