============================================================================= 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 ============================================================================= 2f2jA5 CYS 1 HA 0.00 0.11 0.19 -0.75 4.58 4.13 2f2jA5 CYS 1 HB2 0.00 0.24 -0.04 -0.04 2.97 3.13 2f2jA5 CYS 1 HB3 0.00 -0.08 -0.06 -0.04 2.97 2.79 2f2jA5 GLY 2 H 0.00 0.26 -0.05 -0.55 8.43 8.09 2f2jA5 GLY 2 HA2 0.00 0.04 0.39 -0.51 4.01 3.92 2f2jA5 GLY 2 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 2f2jA5 GLU 3 H 0.00 0.22 -0.85 -0.55 8.60 7.42 2f2jA5 GLU 3 HA 0.00 0.07 0.38 -0.75 4.29 3.98 2f2jA5 GLU 3 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 2f2jA5 GLU 3 HB3 0.00 -0.04 0.17 -0.04 1.99 2.08 2f2jA5 GLU 3 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2f2jA5 GLU 3 HG3 0.00 0.22 0.03 -0.04 2.34 2.55 2f2jA5 THR 4 H 0.00 0.09 0.16 -0.55 8.28 7.99 2f2jA5 THR 4 HA 0.00 0.20 0.63 -0.75 4.39 4.47 2f2jA5 THR 4 HB 0.00 -0.05 -0.09 -0.04 4.32 4.14 2f2jA5 THR 4 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 2f2jA5 CYS 5 H 0.00 0.21 0.04 -0.55 8.50 8.20 2f2jA5 CYS 5 HA 0.00 0.59 1.10 -0.75 4.58 5.51 2f2jA5 CYS 5 HB2 0.00 -0.39 0.04 -0.04 2.97 2.58 2f2jA5 CYS 5 HB3 0.00 0.14 -0.32 -0.04 2.97 2.75 2f2jA5 VAL 6 H 0.00 0.37 0.07 -0.55 8.24 8.13 2f2jA5 VAL 6 HA 0.00 0.16 0.66 -0.75 4.13 4.20 2f2jA5 VAL 6 HB 0.00 0.03 0.18 -0.04 2.12 2.29 2f2jA5 VAL 6 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 2f2jA5 VAL 6 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 2f2jA5 GLY 7 H 0.00 0.27 -0.47 -0.55 8.43 7.67 2f2jA5 GLY 7 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 2f2jA5 GLY 7 HA3 0.00 0.27 0.92 -0.51 4.01 4.68 2f2jA5 GLY 8 H 0.00 0.04 -0.01 -0.55 8.43 7.92 2f2jA5 GLY 8 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2f2jA5 GLY 8 HA3 0.00 0.14 0.43 -0.51 4.01 4.08 2f2jA5 THR 9 H 0.00 -0.07 -0.29 -0.55 8.28 7.37 2f2jA5 THR 9 HA 0.00 0.22 0.85 -0.75 4.39 4.71 2f2jA5 THR 9 HB 0.00 0.05 -0.14 -0.04 4.32 4.19 2f2jA5 THR 9 HG23 0.00 0.05 -0.25 -0.04 1.22 0.98 2f2jA5 CYS 10 H 0.00 0.28 0.09 -0.55 8.50 8.32 2f2jA5 CYS 10 HA 0.00 0.22 0.93 -0.75 4.58 4.98 2f2jA5 CYS 10 HB2 0.00 0.25 -0.02 -0.04 2.97 3.16 2f2jA5 CYS 10 HB3 0.00 -0.05 -0.12 -0.04 2.97 2.76 2f2jA5 ASN 11 H 0.00 0.14 0.10 -0.55 8.53 8.23 2f2jA5 ASN 11 HA 0.00 0.09 0.42 -0.75 4.76 4.52 2f2jA5 ASN 11 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2f2jA5 ASN 11 HB3 0.00 -0.06 0.17 -0.04 2.79 2.86 2f2jA5 ASN 11 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 2f2jA5 ASN 11 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2f2jA5 THR 12 H 0.00 0.00 -0.02 -0.55 8.28 7.71 2f2jA5 THR 12 HA 0.00 0.12 0.42 -0.75 4.39 4.18 2f2jA5 THR 12 HB 0.00 -0.08 0.03 -0.04 4.32 4.23 2f2jA5 THR 12 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 2f2jA5 PRO 13 HA 0.00 0.04 0.39 -0.51 4.44 4.36 2f2jA5 PRO 13 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 2f2jA5 PRO 13 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2f2jA5 PRO 13 HG2 0.00 0.00 0.11 -0.04 2.03 2.11 2f2jA5 PRO 13 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 2f2jA5 PRO 13 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2f2jA5 PRO 13 HD3 0.00 0.25 0.33 -0.04 3.65 4.19 2f2jA5 GLY 14 H 0.00 0.18 0.11 -0.55 8.43 8.17 2f2jA5 GLY 14 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2f2jA5 GLY 14 HA3 0.00 0.20 0.75 -0.51 4.01 4.46 2f2jA5 CYS 15 H 0.00 0.48 -0.42 -0.55 8.50 8.01 2f2jA5 CYS 15 HA 0.00 0.19 0.33 -0.75 4.58 4.34 2f2jA5 CYS 15 HB2 0.00 0.11 -0.04 -0.04 2.97 2.99 2f2jA5 CYS 15 HB3 0.00 -0.11 -0.42 -0.04 2.97 2.40 2f2jA5 THR 16 H 0.00 0.60 0.32 -0.55 8.28 8.66 2f2jA5 THR 16 HA 0.00 0.05 0.50 -0.75 4.39 4.19 2f2jA5 THR 16 HB 0.00 -0.00 0.01 -0.04 4.32 4.28 2f2jA5 THR 16 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2f2jA5 CYS 17 H 0.00 0.13 0.06 -0.55 8.50 8.14 2f2jA5 CYS 17 HA 0.00 0.03 0.21 -0.75 4.58 4.07 2f2jA5 CYS 17 HB2 0.00 -0.05 -0.27 -0.04 2.97 2.61 2f2jA5 CYS 17 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 2f2jA5 SER 18 H 0.00 0.33 0.12 -0.55 8.46 8.36 2f2jA5 SER 18 HA 0.00 0.14 0.73 -0.75 4.49 4.61 2f2jA5 SER 18 HB2 0.00 0.02 -0.18 -0.04 3.95 3.75 2f2jA5 SER 18 HB3 0.00 0.21 -0.01 -0.04 3.93 4.09 2f2jA5 LYS 19 H 0.00 0.17 0.11 -0.55 8.42 8.15 2f2jA5 LYS 19 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2f2jA5 LYS 19 HB2 0.00 0.04 0.19 -0.04 1.87 2.06 2f2jA5 LYS 19 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 2f2jA5 LYS 19 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 2f2jA5 LYS 19 HG3 0.00 -0.03 0.13 -0.04 1.46 1.52 2f2jA5 LYS 19 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2f2jA5 LYS 19 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2f2jA5 LYS 19 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2f2jA5 LYS 19 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 2f2jA5 ASN 20 H 0.00 0.22 0.45 -0.55 8.53 8.65 2f2jA5 ASN 20 HA 0.00 -0.07 0.41 -0.75 4.76 4.35 2f2jA5 ASN 20 HB2 0.00 -0.07 -0.06 -0.04 2.88 2.71 2f2jA5 ASN 20 HB3 0.00 0.20 0.06 -0.04 2.79 3.01 2f2jA5 ASN 20 HD21 0.00 0.06 0.06 -0.04 7.03 7.11 2f2jA5 ASN 20 HD22 0.00 -0.03 0.07 -0.04 7.74 7.74 2f2jA5 LYS 21 H 0.00 0.22 -0.89 -0.55 8.42 7.19 2f2jA5 LYS 21 HA 0.00 0.41 0.69 -0.75 4.32 4.66 2f2jA5 LYS 21 HB2 0.00 -0.08 -0.25 -0.04 1.87 1.50 2f2jA5 LYS 21 HB3 0.00 0.01 -0.16 -0.04 1.79 1.60 2f2jA5 LYS 21 HG2 0.00 0.06 -0.70 -0.04 1.46 0.78 2f2jA5 LYS 21 HG3 0.00 -0.07 -0.11 -0.04 1.46 1.24 2f2jA5 LYS 21 HD2 0.00 -0.10 0.04 -0.04 1.69 1.58 2f2jA5 LYS 21 HD3 0.00 0.21 0.10 -0.04 1.68 1.95 2f2jA5 LYS 21 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 2f2jA5 LYS 21 HE3 0.00 -0.11 0.03 -0.04 2.99 2.86 2f2jA5 CYS 22 H 0.00 0.62 -0.05 -0.55 8.50 8.52 2f2jA5 CYS 22 HA 0.00 0.15 0.46 -0.75 4.58 4.44 2f2jA5 CYS 22 HB2 0.00 -0.08 -0.15 -0.04 2.97 2.70 2f2jA5 CYS 22 HB3 0.00 0.08 -0.38 -0.04 2.97 2.63 2f2jA5 THR 23 H 0.00 0.82 0.09 -0.55 8.28 8.64 2f2jA5 THR 23 HA 0.00 0.27 0.75 -0.75 4.39 4.65 2f2jA5 THR 23 HB 0.00 -0.13 -0.76 -0.04 4.32 3.39 2f2jA5 THR 23 HG23 0.00 0.03 -0.43 -0.04 1.22 0.79 2f2jA5 ARG 24 H 0.00 0.81 0.19 -0.55 8.46 8.91 2f2jA5 ARG 24 HA 0.00 0.31 0.77 -0.75 4.34 4.66 2f2jA5 ARG 24 HB2 0.00 0.00 -0.04 -0.04 1.90 1.82 2f2jA5 ARG 24 HB3 0.00 0.02 0.20 -0.04 1.80 1.98 2f2jA5 ARG 24 HG2 0.00 -0.02 -0.15 -0.04 1.67 1.46 2f2jA5 ARG 24 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2f2jA5 ARG 24 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2f2jA5 ARG 24 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 2f2jA5 ASN 25 H 0.00 0.39 0.26 -0.55 8.53 8.63 2f2jA5 ASN 25 HA 0.00 0.04 0.35 -0.75 4.76 4.40 2f2jA5 ASN 25 HB2 0.00 -0.01 -0.13 -0.04 2.88 2.69 2f2jA5 ASN 25 HB3 0.00 0.12 0.22 -0.04 2.79 3.09 2f2jA5 ASN 25 HD21 0.00 -0.01 0.05 -0.04 7.03 7.02 2f2jA5 ASN 25 HD22 0.00 0.02 0.15 -0.04 7.74 7.86 2f2jA5 GLY 26 H 0.00 0.13 -0.41 -0.55 8.43 7.60 2f2jA5 GLY 26 HA2 0.00 -0.00 0.18 -0.51 4.01 3.68 2f2jA5 GLY 26 HA3 0.00 0.15 0.48 -0.51 4.01 4.13 2f2jA5 LEU 27 H 0.00 0.40 -0.89 -0.55 8.37 7.33 2f2jA5 LEU 27 HA 0.00 0.21 0.68 -0.75 4.35 4.48 2f2jA5 LEU 27 HB2 0.00 0.07 0.02 -0.04 1.64 1.69 2f2jA5 LEU 27 HB3 0.00 -0.01 0.19 -0.04 1.64 1.78 2f2jA5 LEU 27 HG 0.00 -0.04 -0.18 -0.04 1.64 1.39 2f2jA5 LEU 27 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2f2jA5 LEU 27 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2f2jA5 PRO 28 HA 0.00 0.15 0.36 -0.51 4.44 4.44 2f2jA5 PRO 28 HB2 0.00 0.03 0.18 -0.04 2.28 2.46 2f2jA5 PRO 28 HB3 0.00 0.00 -0.02 -0.04 2.02 1.96 2f2jA5 PRO 28 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2f2jA5 PRO 28 HG3 0.00 0.03 0.06 -0.04 2.03 2.07 2f2jA5 PRO 28 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 2f2jA5 PRO 28 HD3 0.00 0.39 0.25 -0.04 3.65 4.24 2f2jA5 VAL 29 H 0.00 0.48 -0.21 -0.55 8.24 7.96 2f2jA5 VAL 29 HA 0.00 0.13 0.64 -0.75 4.13 4.15 2f2jA5 VAL 29 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 2f2jA5 VAL 29 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 2f2jA5 VAL 29 HG23 0.00 0.02 0.03 -0.04 0.95 0.96