============================================================================= 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 ============================================================================= 2f2jA4 CYS 1 HA 0.00 0.09 0.19 -0.75 4.58 4.11 2f2jA4 CYS 1 HB2 0.00 0.28 -0.07 -0.04 2.97 3.15 2f2jA4 CYS 1 HB3 0.00 -0.08 -0.07 -0.04 2.97 2.78 2f2jA4 GLY 2 H 0.00 0.24 -0.06 -0.55 8.43 8.07 2f2jA4 GLY 2 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2f2jA4 GLY 2 HA3 0.00 0.11 0.50 -0.51 4.01 4.11 2f2jA4 GLU 3 H 0.00 0.25 -0.88 -0.55 8.60 7.42 2f2jA4 GLU 3 HA 0.00 0.06 0.38 -0.75 4.29 3.97 2f2jA4 GLU 3 HB2 0.00 -0.07 -0.07 -0.04 2.09 1.91 2f2jA4 GLU 3 HB3 0.00 0.01 0.09 -0.04 1.99 2.06 2f2jA4 GLU 3 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 2f2jA4 GLU 3 HG3 0.00 0.20 0.04 -0.04 2.34 2.54 2f2jA4 THR 4 H 0.00 0.13 0.20 -0.55 8.28 8.06 2f2jA4 THR 4 HA 0.00 0.19 0.71 -0.75 4.39 4.53 2f2jA4 THR 4 HB 0.00 -0.03 -0.07 -0.04 4.32 4.18 2f2jA4 THR 4 HG23 0.00 0.11 0.01 -0.04 1.22 1.30 2f2jA4 CYS 5 H 0.00 0.16 -0.08 -0.55 8.50 8.03 2f2jA4 CYS 5 HA 0.00 0.59 1.00 -0.75 4.58 5.41 2f2jA4 CYS 5 HB2 0.00 -0.38 0.03 -0.04 2.97 2.58 2f2jA4 CYS 5 HB3 0.00 0.11 -0.27 -0.04 2.97 2.77 2f2jA4 VAL 6 H 0.00 0.39 0.12 -0.55 8.24 8.20 2f2jA4 VAL 6 HA 0.00 0.14 0.56 -0.75 4.13 4.07 2f2jA4 VAL 6 HB 0.00 0.02 0.18 -0.04 2.12 2.28 2f2jA4 VAL 6 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 2f2jA4 VAL 6 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2f2jA4 GLY 7 H 0.00 0.40 -0.40 -0.55 8.43 7.88 2f2jA4 GLY 7 HA2 0.00 0.04 0.26 -0.51 4.01 3.81 2f2jA4 GLY 7 HA3 0.00 0.25 0.89 -0.51 4.01 4.65 2f2jA4 GLY 8 H 0.00 0.07 -0.02 -0.55 8.43 7.94 2f2jA4 GLY 8 HA2 0.00 0.00 0.26 -0.51 4.01 3.77 2f2jA4 GLY 8 HA3 0.00 0.14 0.44 -0.51 4.01 4.08 2f2jA4 THR 9 H 0.00 -0.07 -0.33 -0.55 8.28 7.33 2f2jA4 THR 9 HA 0.00 0.23 0.86 -0.75 4.39 4.73 2f2jA4 THR 9 HB 0.00 0.04 -0.15 -0.04 4.32 4.17 2f2jA4 THR 9 HG23 0.00 0.05 -0.27 -0.04 1.22 0.96 2f2jA4 CYS 10 H 0.00 0.30 0.08 -0.55 8.50 8.33 2f2jA4 CYS 10 HA 0.00 0.15 0.78 -0.75 4.58 4.75 2f2jA4 CYS 10 HB2 0.00 0.20 -0.04 -0.04 2.97 3.08 2f2jA4 CYS 10 HB3 0.00 -0.03 -0.13 -0.04 2.97 2.77 2f2jA4 ASN 11 H 0.00 0.12 0.06 -0.55 8.53 8.16 2f2jA4 ASN 11 HA 0.00 0.11 0.47 -0.75 4.76 4.59 2f2jA4 ASN 11 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2f2jA4 ASN 11 HB3 0.00 -0.06 0.12 -0.04 2.79 2.82 2f2jA4 ASN 11 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2f2jA4 ASN 11 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2f2jA4 THR 12 H 0.00 -0.00 -0.01 -0.55 8.28 7.72 2f2jA4 THR 12 HA 0.00 0.11 0.40 -0.75 4.39 4.15 2f2jA4 THR 12 HB 0.00 -0.08 0.02 -0.04 4.32 4.22 2f2jA4 THR 12 HG23 0.00 0.04 -0.07 -0.04 1.22 1.15 2f2jA4 PRO 13 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2f2jA4 PRO 13 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 2f2jA4 PRO 13 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2f2jA4 PRO 13 HG2 0.00 0.01 0.11 -0.04 2.03 2.10 2f2jA4 PRO 13 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 2f2jA4 PRO 13 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2f2jA4 PRO 13 HD3 0.00 0.23 0.29 -0.04 3.65 4.14 2f2jA4 GLY 14 H 0.00 0.18 0.11 -0.55 8.43 8.17 2f2jA4 GLY 14 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2f2jA4 GLY 14 HA3 0.00 0.20 0.74 -0.51 4.01 4.44 2f2jA4 CYS 15 H 0.00 0.48 -0.42 -0.55 8.50 8.01 2f2jA4 CYS 15 HA 0.00 0.26 0.34 -0.75 4.58 4.42 2f2jA4 CYS 15 HB2 0.00 0.09 -0.04 -0.04 2.97 2.97 2f2jA4 CYS 15 HB3 0.00 -0.13 -0.41 -0.04 2.97 2.39 2f2jA4 THR 16 H 0.00 0.50 0.34 -0.55 8.28 8.58 2f2jA4 THR 16 HA 0.00 0.05 0.47 -0.75 4.39 4.15 2f2jA4 THR 16 HB 0.00 0.09 -0.03 -0.04 4.32 4.34 2f2jA4 THR 16 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 2f2jA4 CYS 17 H 0.00 0.13 0.07 -0.55 8.50 8.16 2f2jA4 CYS 17 HA 0.00 0.01 0.25 -0.75 4.58 4.09 2f2jA4 CYS 17 HB2 0.00 -0.05 -0.23 -0.04 2.97 2.65 2f2jA4 CYS 17 HB3 0.00 0.06 0.06 -0.04 2.97 3.05 2f2jA4 SER 18 H 0.00 0.44 0.20 -0.55 8.46 8.56 2f2jA4 SER 18 HA 0.00 0.17 0.83 -0.75 4.49 4.74 2f2jA4 SER 18 HB2 0.00 0.19 0.01 -0.04 3.95 4.11 2f2jA4 SER 18 HB3 0.00 -0.13 0.14 -0.04 3.93 3.90 2f2jA4 LYS 19 H 0.00 0.17 0.11 -0.55 8.42 8.15 2f2jA4 LYS 19 HA 0.00 0.02 0.37 -0.75 4.32 3.96 2f2jA4 LYS 19 HB2 0.00 0.01 0.16 -0.04 1.87 1.99 2f2jA4 LYS 19 HB3 0.00 0.03 0.19 -0.04 1.79 1.98 2f2jA4 LYS 19 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2f2jA4 LYS 19 HG3 0.00 0.04 -0.04 -0.04 1.46 1.41 2f2jA4 LYS 19 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 2f2jA4 LYS 19 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2f2jA4 LYS 19 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2f2jA4 LYS 19 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2f2jA4 ASN 20 H 0.00 0.26 0.49 -0.55 8.53 8.72 2f2jA4 ASN 20 HA 0.00 -0.04 0.42 -0.75 4.76 4.39 2f2jA4 ASN 20 HB2 0.00 -0.06 -0.07 -0.04 2.88 2.71 2f2jA4 ASN 20 HB3 0.00 0.18 0.11 -0.04 2.79 3.04 2f2jA4 ASN 20 HD21 0.00 0.06 0.08 -0.04 7.03 7.13 2f2jA4 ASN 20 HD22 0.00 -0.03 0.07 -0.04 7.74 7.74 2f2jA4 LYS 21 H 0.00 0.26 -0.78 -0.55 8.42 7.34 2f2jA4 LYS 21 HA 0.00 0.30 0.72 -0.75 4.32 4.59 2f2jA4 LYS 21 HB2 0.00 -0.08 -0.26 -0.04 1.87 1.49 2f2jA4 LYS 21 HB3 0.00 0.04 -0.18 -0.04 1.79 1.61 2f2jA4 LYS 21 HG2 0.00 0.14 -0.60 -0.04 1.46 0.95 2f2jA4 LYS 21 HG3 0.00 -0.06 -0.12 -0.04 1.46 1.24 2f2jA4 LYS 21 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.56 2f2jA4 LYS 21 HD3 0.00 0.15 0.02 -0.04 1.68 1.82 2f2jA4 LYS 21 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 2f2jA4 LYS 21 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 2f2jA4 CYS 22 H 0.00 0.83 0.03 -0.55 8.50 8.82 2f2jA4 CYS 22 HA 0.00 0.14 0.46 -0.75 4.58 4.43 2f2jA4 CYS 22 HB2 0.00 -0.06 -0.13 -0.04 2.97 2.73 2f2jA4 CYS 22 HB3 0.00 0.09 -0.32 -0.04 2.97 2.70 2f2jA4 THR 23 H 0.00 0.72 0.07 -0.55 8.28 8.52 2f2jA4 THR 23 HA 0.00 0.27 0.77 -0.75 4.39 4.68 2f2jA4 THR 23 HB 0.00 -0.13 -0.76 -0.04 4.32 3.38 2f2jA4 THR 23 HG23 0.00 0.01 -0.46 -0.04 1.22 0.72 2f2jA4 ARG 24 H 0.00 0.82 0.20 -0.55 8.46 8.92 2f2jA4 ARG 24 HA 0.00 0.29 0.62 -0.75 4.34 4.50 2f2jA4 ARG 24 HB2 0.00 0.02 0.04 -0.04 1.90 1.91 2f2jA4 ARG 24 HB3 0.00 -0.01 0.22 -0.04 1.80 1.97 2f2jA4 ARG 24 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 2f2jA4 ARG 24 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 2f2jA4 ARG 24 HD2 0.00 0.04 -0.38 -0.04 3.22 2.83 2f2jA4 ARG 24 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 2f2jA4 ASN 25 H 0.00 0.45 0.32 -0.55 8.53 8.75 2f2jA4 ASN 25 HA 0.00 0.04 0.35 -0.75 4.76 4.40 2f2jA4 ASN 25 HB2 0.00 0.18 -0.01 -0.04 2.88 3.01 2f2jA4 ASN 25 HB3 0.00 -0.01 0.23 -0.04 2.79 2.97 2f2jA4 ASN 25 HD21 0.00 -0.00 0.18 -0.04 7.03 7.17 2f2jA4 ASN 25 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 2f2jA4 GLY 26 H 0.00 0.13 -0.48 -0.55 8.43 7.53 2f2jA4 GLY 26 HA2 0.00 -0.00 0.19 -0.51 4.01 3.69 2f2jA4 GLY 26 HA3 0.00 0.20 0.62 -0.51 4.01 4.32 2f2jA4 LEU 27 H 0.00 0.42 -0.77 -0.55 8.37 7.47 2f2jA4 LEU 27 HA 0.00 0.20 0.62 -0.75 4.35 4.42 2f2jA4 LEU 27 HB2 0.00 0.08 0.04 -0.04 1.64 1.72 2f2jA4 LEU 27 HB3 0.00 -0.04 0.20 -0.04 1.64 1.76 2f2jA4 LEU 27 HG 0.00 -0.04 -0.18 -0.04 1.64 1.39 2f2jA4 LEU 27 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 2f2jA4 LEU 27 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2f2jA4 PRO 28 HA 0.00 0.13 0.38 -0.51 4.44 4.44 2f2jA4 PRO 28 HB2 0.00 0.03 0.20 -0.04 2.28 2.47 2f2jA4 PRO 28 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2f2jA4 PRO 28 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2f2jA4 PRO 28 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2f2jA4 PRO 28 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2f2jA4 PRO 28 HD3 0.00 0.43 0.29 -0.04 3.65 4.33 2f2jA4 VAL 29 H 0.00 0.48 -0.17 -0.55 8.24 8.00 2f2jA4 VAL 29 HA 0.00 0.13 0.65 -0.75 4.13 4.16 2f2jA4 VAL 29 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 2f2jA4 VAL 29 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 2f2jA4 VAL 29 HG23 0.00 0.02 0.03 -0.04 0.95 0.96