============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 11 1.000 -6.739 -8.783 -4.707 -99.200 -91.000 TYR 16 0.840 -4.309 -11.862 2.601 -99.200 -91.000 TYR 25 0.840 -5.200 5.135 -7.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gj0A12 GLY 1 H -0.01 0.44 -0.50 -0.55 8.43 7.81 2gj0A12 GLY 1 HA2 -0.02 0.02 0.09 -0.51 4.01 3.59 2gj0A12 GLY 1 HA3 -0.01 0.25 0.06 -0.51 4.01 3.80 2gj0A12 SER 2 H -0.01 0.50 -0.16 -0.55 8.46 8.25 2gj0A12 SER 2 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2gj0A12 SER 2 HB2 -0.00 0.09 0.10 -0.04 3.95 4.10 2gj0A12 SER 2 HB3 -0.00 0.12 0.24 -0.04 3.93 4.25 2gj0A12 ILE 3 H -0.01 0.30 0.19 -0.55 8.25 8.19 2gj0A12 ILE 3 HA -0.00 0.12 0.57 -0.75 4.18 4.11 2gj0A12 ILE 3 HB -0.00 0.04 0.13 -0.04 1.89 2.01 2gj0A12 ILE 3 HG12 -0.02 -0.00 -0.13 -0.04 1.49 1.29 2gj0A12 ILE 3 HG13 -0.02 -0.06 -0.29 -0.04 1.21 0.80 2gj0A12 ILE 3 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 2gj0A12 ILE 3 HD13 -0.02 0.02 0.04 -0.04 0.88 0.87 2gj0A12 PRO 4 HA 0.01 0.09 0.37 -0.51 4.44 4.39 2gj0A12 PRO 4 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2gj0A12 PRO 4 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2gj0A12 PRO 4 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 2gj0A12 PRO 4 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2gj0A12 PRO 4 HD2 0.00 0.03 0.10 -0.04 3.68 3.77 2gj0A12 PRO 4 HD3 0.00 0.11 0.20 -0.04 3.65 3.93 2gj0A12 ALA 5 H 0.00 0.03 -0.53 -0.55 8.40 7.36 2gj0A12 ALA 5 HA 0.00 0.09 0.38 -0.75 4.34 4.06 2gj0A12 ALA 5 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2gj0A12 CYS 6 H 0.00 0.21 -0.25 -0.55 8.50 7.92 2gj0A12 CYS 6 HA 0.01 0.11 0.56 -0.75 4.58 4.51 2gj0A12 CYS 6 HB2 0.00 -0.14 -0.01 -0.04 2.97 2.79 2gj0A12 CYS 6 HB3 0.01 0.24 0.19 -0.04 2.97 3.36 2gj0A12 GLY 7 H 0.01 0.48 0.09 -0.55 8.43 8.46 2gj0A12 GLY 7 HA2 0.02 -0.03 0.30 -0.51 4.01 3.78 2gj0A12 GLY 7 HA3 0.01 0.10 0.38 -0.51 4.01 4.00 2gj0A12 GLU 8 H 0.02 0.22 -0.01 -0.55 8.60 8.28 2gj0A12 GLU 8 HA 0.01 0.20 0.79 -0.75 4.29 4.53 2gj0A12 GLU 8 HB2 0.02 0.16 -0.32 -0.04 2.09 1.91 2gj0A12 GLU 8 HB3 0.01 -0.10 -0.14 -0.04 1.99 1.72 2gj0A12 GLU 8 HG2 -0.02 0.17 0.13 -0.04 2.34 2.58 2gj0A12 GLU 8 HG3 0.04 -0.14 0.03 -0.04 2.34 2.23 2gj0A12 SER 9 H 0.00 0.24 0.17 -0.55 8.46 8.32 2gj0A12 SER 9 HA 0.06 0.03 1.16 -0.75 4.49 4.99 2gj0A12 SER 9 HB2 0.46 -0.04 0.15 -0.04 3.95 4.48 2gj0A12 SER 9 HB3 0.29 0.19 0.11 -0.04 3.93 4.47 2gj0A12 CYS 10 H 0.03 0.28 -0.10 -0.55 8.50 8.16 2gj0A12 CYS 10 HA -0.12 0.19 0.37 -0.75 4.58 4.26 2gj0A12 CYS 10 HB2 -0.01 0.23 0.13 -0.04 2.97 3.28 2gj0A12 CYS 10 HB3 -0.02 -0.11 -0.17 -0.04 2.97 2.63 2gj0A12 PHE 11 H -0.10 0.22 -0.73 -0.55 8.34 7.17 2gj0A12 PHE 11 HA 0.01 0.10 0.52 -0.75 4.62 4.50 2gj0A12 PHE 11 HB2 -0.00 0.01 0.06 -0.04 3.15 3.18 2gj0A12 PHE 11 HB3 -0.00 0.01 0.06 -0.04 3.06 3.09 2gj0A12 PHE 11 HD2 -0.03 -0.02 -0.14 -0.04 7.28 7.05 2gj0A12 PHE 11 HE2 -0.06 -0.01 0.01 -0.04 7.38 7.27 2gj0A12 PHE 11 HZ -0.09 0.00 0.01 -0.04 7.32 7.20 2gj0A12 LYS 12 H -0.82 0.15 -0.21 -0.55 8.42 6.98 2gj0A12 LYS 12 HA -0.04 0.17 0.67 -0.75 4.32 4.36 2gj0A12 LYS 12 HB2 -0.11 0.00 0.15 -0.04 1.87 1.87 2gj0A12 LYS 12 HB3 -0.42 -0.03 0.04 -0.04 1.79 1.33 2gj0A12 LYS 12 HG2 -0.26 0.16 -0.13 -0.04 1.46 1.20 2gj0A12 LYS 12 HG3 -0.30 -0.02 0.03 -0.04 1.46 1.13 2gj0A12 LYS 12 HD2 -1.34 -0.04 0.04 -0.04 1.69 0.31 2gj0A12 LYS 12 HD3 -1.43 -0.10 0.08 -0.04 1.68 0.19 2gj0A12 LYS 12 HE2 -1.25 -0.03 0.02 -0.04 2.99 1.69 2gj0A12 LYS 12 HE3 -0.72 -0.07 0.11 -0.04 2.99 2.26 2gj0A12 GLY 13 H -0.04 0.30 -0.87 -0.55 8.43 7.28 2gj0A12 GLY 13 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2gj0A12 GLY 13 HA3 -0.01 0.02 0.55 -0.51 4.01 4.07 2gj0A12 LYS 14 H 0.00 0.14 0.17 -0.55 8.42 8.18 2gj0A12 LYS 14 HA 0.00 -0.00 0.42 -0.75 4.32 3.98 2gj0A12 LYS 14 HB2 0.00 0.09 0.03 -0.04 1.87 1.95 2gj0A12 LYS 14 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.81 2gj0A12 LYS 14 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 2gj0A12 LYS 14 HG3 0.02 0.00 0.12 -0.04 1.46 1.56 2gj0A12 LYS 14 HD2 0.13 -0.04 -0.29 -0.04 1.69 1.45 2gj0A12 LYS 14 HD3 -0.03 0.15 -0.28 -0.04 1.68 1.48 2gj0A12 LYS 14 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2gj0A12 LYS 14 HE3 -0.22 -0.03 -0.09 -0.04 2.99 2.61 2gj0A12 CYS 15 H 0.02 0.08 0.08 -0.55 8.50 8.13 2gj0A12 CYS 15 HA 0.03 0.08 0.39 -0.75 4.58 4.32 2gj0A12 CYS 15 HB2 0.02 0.15 -0.07 -0.04 2.97 3.03 2gj0A12 CYS 15 HB3 0.03 -0.06 -0.15 -0.04 2.97 2.75 2gj0A12 TYR 16 H 0.17 0.06 0.06 -0.55 8.29 8.03 2gj0A12 TYR 16 HA -0.04 0.17 0.58 -0.75 4.56 4.52 2gj0A12 TYR 16 HB2 -0.04 -0.06 0.12 -0.04 3.06 3.04 2gj0A12 TYR 16 HB3 -0.02 0.03 -0.03 -0.04 2.98 2.92 2gj0A12 TYR 16 HD2 -0.05 -0.01 -0.18 -0.04 7.15 6.86 2gj0A12 TYR 16 HE2 -0.06 0.04 -0.03 -0.04 6.85 6.75 2gj0A12 THR 17 H 0.10 -0.06 -0.05 -0.55 8.28 7.72 2gj0A12 THR 17 HA 0.04 0.17 0.49 -0.75 4.39 4.34 2gj0A12 THR 17 HB 0.03 -0.14 0.00 -0.04 4.32 4.17 2gj0A12 THR 17 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2gj0A12 PRO 18 HA -0.00 0.02 0.33 -0.51 4.44 4.28 2gj0A12 PRO 18 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 2gj0A12 PRO 18 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2gj0A12 PRO 18 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2gj0A12 PRO 18 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 2gj0A12 PRO 18 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2gj0A12 PRO 18 HD3 0.01 0.41 0.41 -0.04 3.65 4.43 2gj0A12 GLY 19 H -0.00 0.16 0.15 -0.55 8.43 8.19 2gj0A12 GLY 19 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 2gj0A12 GLY 19 HA3 -0.00 0.18 0.68 -0.51 4.01 4.36 2gj0A12 CYS 20 H 0.00 0.43 -0.26 -0.55 8.50 8.13 2gj0A12 CYS 20 HA -0.00 0.14 0.75 -0.75 4.58 4.72 2gj0A12 CYS 20 HB2 0.01 0.02 -0.11 -0.04 2.97 2.84 2gj0A12 CYS 20 HB3 0.00 -0.13 -0.39 -0.04 2.97 2.42 2gj0A12 SER 21 H -0.01 0.68 0.35 -0.55 8.46 8.93 2gj0A12 SER 21 HA -0.01 0.20 0.92 -0.75 4.49 4.85 2gj0A12 SER 21 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 2gj0A12 SER 21 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2gj0A12 CYS 22 H -0.01 0.21 0.08 -0.55 8.50 8.24 2gj0A12 CYS 22 HA -0.02 0.11 0.48 -0.75 4.58 4.40 2gj0A12 CYS 22 HB2 -0.00 0.02 0.10 -0.04 2.97 3.04 2gj0A12 CYS 22 HB3 -0.01 0.01 0.22 -0.04 2.97 3.15 2gj0A12 SER 23 H -0.04 0.47 0.27 -0.55 8.46 8.62 2gj0A12 SER 23 HA -0.06 0.17 0.68 -0.75 4.49 4.53 2gj0A12 SER 23 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.94 2gj0A12 SER 23 HB3 -0.05 0.02 0.17 -0.04 3.93 4.02 2gj0A12 LYS 24 H -0.08 0.24 -0.43 -0.55 8.42 7.59 2gj0A12 LYS 24 HA -0.50 0.13 0.59 -0.75 4.32 3.79 2gj0A12 LYS 24 HB2 -0.07 0.19 -0.00 -0.04 1.87 1.94 2gj0A12 LYS 24 HB3 -0.12 -0.05 0.02 -0.04 1.79 1.59 2gj0A12 LYS 24 HG2 -0.13 0.12 -0.41 -0.04 1.46 1.01 2gj0A12 LYS 24 HG3 -0.07 -0.07 -0.10 -0.04 1.46 1.18 2gj0A12 LYS 24 HD2 -0.20 -0.05 0.06 -0.04 1.69 1.46 2gj0A12 LYS 24 HD3 -0.46 0.05 0.24 -0.04 1.68 1.47 2gj0A12 LYS 24 HE2 -0.11 0.09 0.07 -0.04 2.99 3.00 2gj0A12 LYS 24 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.85 2gj0A12 TYR 25 H -0.87 0.23 0.09 -0.55 8.29 7.19 2gj0A12 TYR 25 HA 0.02 0.20 0.80 -0.75 4.56 4.84 2gj0A12 TYR 25 HB2 0.02 0.05 0.09 -0.04 3.06 3.18 2gj0A12 TYR 25 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 2gj0A12 TYR 25 HD2 0.01 0.02 0.09 -0.04 7.15 7.23 2gj0A12 TYR 25 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 2gj0A12 PRO 26 HA 0.10 0.29 0.41 -0.51 4.44 4.73 2gj0A12 PRO 26 HB2 0.15 -0.07 -0.20 -0.04 2.28 2.12 2gj0A12 PRO 26 HB3 0.12 0.10 -0.00 -0.04 2.02 2.20 2gj0A12 PRO 26 HG2 0.17 -0.05 0.03 -0.04 2.03 2.13 2gj0A12 PRO 26 HG3 0.11 0.08 -0.00 -0.04 2.03 2.17 2gj0A12 PRO 26 HD2 0.11 0.02 -0.15 -0.04 3.68 3.62 2gj0A12 PRO 26 HD3 0.10 0.21 0.46 -0.04 3.65 4.39 2gj0A12 LEU 27 H 0.03 0.01 -0.81 -0.55 8.37 7.06 2gj0A12 LEU 27 HA 0.05 0.13 1.07 -0.75 4.35 4.85 2gj0A12 LEU 27 HB2 0.00 -0.08 -0.07 -0.04 1.64 1.45 2gj0A12 LEU 27 HB3 0.01 0.10 -0.11 -0.04 1.64 1.60 2gj0A12 LEU 27 HG 0.08 -0.03 -0.41 -0.04 1.64 1.24 2gj0A12 LEU 27 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 2gj0A12 LEU 27 HD23 0.05 0.04 -0.09 -0.04 0.89 0.86 2gj0A12 CYS 28 H 0.02 0.54 0.27 -0.55 8.50 8.77 2gj0A12 CYS 28 HA -0.01 0.11 0.53 -0.75 4.58 4.46 2gj0A12 CYS 28 HB2 0.00 0.05 -0.14 -0.04 2.97 2.84 2gj0A12 CYS 28 HB3 0.00 0.01 -0.30 -0.04 2.97 2.64 2gj0A12 ALA 29 H -0.02 0.80 0.37 -0.55 8.40 9.01 2gj0A12 ALA 29 HA -0.01 0.16 0.61 -0.75 4.34 4.35 2gj0A12 ALA 29 HB3 -0.02 -0.02 -0.22 -0.04 1.41 1.11 2gj0A12 LYS 30 H -0.00 0.76 0.01 -0.55 8.42 8.64 2gj0A12 LYS 30 HA -0.00 0.15 0.60 -0.75 4.32 4.32 2gj0A12 LYS 30 HB2 0.00 -0.02 -0.05 -0.04 1.87 1.77 2gj0A12 LYS 30 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 2gj0A12 LYS 30 HG2 0.00 0.08 -0.14 -0.04 1.46 1.36 2gj0A12 LYS 30 HG3 0.00 -0.03 -0.14 -0.04 1.46 1.25 2gj0A12 LYS 30 HD2 -0.00 0.07 -0.25 -0.04 1.69 1.47 2gj0A12 LYS 30 HD3 0.00 -0.04 -0.33 -0.04 1.68 1.27 2gj0A12 LYS 30 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 2gj0A12 LYS 30 HE3 0.00 -0.02 0.04 -0.04 2.99 2.98 2gj0A12 ASN 31 H -0.01 0.39 0.12 -0.55 8.53 8.49 2gj0A12 ASN 31 HA -0.01 0.06 0.20 -0.75 4.76 4.27 2gj0A12 ASN 31 HB2 -0.00 0.16 0.00 -0.04 2.88 3.00 2gj0A12 ASN 31 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 2gj0A12 ASN 31 HD21 -0.00 0.03 -0.15 -0.04 7.03 6.86 2gj0A12 ASN 31 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65