============================================================================= 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 -5.784 -9.229 -3.440 -99.200 -91.000 TYR 16 0.840 -5.233 -10.896 2.157 -99.200 -91.000 TYR 25 0.840 -9.594 -0.104 -3.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gj0A9 GLY 1 H 0.00 0.44 -0.57 -0.55 8.43 7.76 2gj0A9 GLY 1 HA2 0.00 0.00 0.06 -0.51 4.01 3.57 2gj0A9 GLY 1 HA3 0.00 0.25 0.04 -0.51 4.01 3.80 2gj0A9 SER 2 H 0.00 0.54 -0.19 -0.55 8.46 8.27 2gj0A9 SER 2 HA 0.00 0.12 0.71 -0.75 4.49 4.57 2gj0A9 SER 2 HB2 0.00 0.09 0.08 -0.04 3.95 4.09 2gj0A9 SER 2 HB3 0.00 0.12 0.19 -0.04 3.93 4.20 2gj0A9 ILE 3 H 0.00 0.28 0.20 -0.55 8.25 8.18 2gj0A9 ILE 3 HA -0.00 0.11 0.60 -0.75 4.18 4.14 2gj0A9 ILE 3 HB -0.00 0.02 0.17 -0.04 1.89 2.04 2gj0A9 ILE 3 HG12 0.00 0.05 -0.04 -0.04 1.49 1.45 2gj0A9 ILE 3 HG13 -0.00 0.02 -0.18 -0.04 1.21 1.01 2gj0A9 ILE 3 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2gj0A9 ILE 3 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 2gj0A9 PRO 4 HA -0.00 0.10 0.40 -0.51 4.44 4.42 2gj0A9 PRO 4 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 2gj0A9 PRO 4 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2gj0A9 PRO 4 HG2 -0.00 0.08 0.07 -0.04 2.03 2.14 2gj0A9 PRO 4 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 2gj0A9 PRO 4 HD2 -0.00 0.04 0.12 -0.04 3.68 3.80 2gj0A9 PRO 4 HD3 -0.00 0.12 0.23 -0.04 3.65 3.96 2gj0A9 ALA 5 H -0.00 0.04 -0.48 -0.55 8.40 7.42 2gj0A9 ALA 5 HA -0.00 0.14 0.47 -0.75 4.34 4.20 2gj0A9 ALA 5 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2gj0A9 CYS 6 H -0.00 0.18 -0.59 -0.55 8.50 7.54 2gj0A9 CYS 6 HA -0.00 0.10 0.54 -0.75 4.58 4.46 2gj0A9 CYS 6 HB2 -0.00 -0.38 0.16 -0.04 2.97 2.70 2gj0A9 CYS 6 HB3 -0.01 0.25 0.34 -0.04 2.97 3.52 2gj0A9 GLY 7 H -0.01 0.36 0.12 -0.55 8.43 8.35 2gj0A9 GLY 7 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 2gj0A9 GLY 7 HA3 -0.00 0.12 0.42 -0.51 4.01 4.03 2gj0A9 GLU 8 H -0.02 0.21 -0.02 -0.55 8.60 8.23 2gj0A9 GLU 8 HA -0.05 0.17 0.72 -0.75 4.29 4.37 2gj0A9 GLU 8 HB2 -0.01 0.19 -0.24 -0.04 2.09 2.00 2gj0A9 GLU 8 HB3 -0.02 -0.03 -0.22 -0.04 1.99 1.67 2gj0A9 GLU 8 HG2 0.00 -0.00 -0.12 -0.04 2.34 2.18 2gj0A9 GLU 8 HG3 -0.07 -0.03 -0.39 -0.04 2.34 1.81 2gj0A9 SER 9 H -0.24 0.26 0.15 -0.55 8.46 8.09 2gj0A9 SER 9 HA -0.12 -0.07 1.13 -0.75 4.49 4.68 2gj0A9 SER 9 HB2 -0.22 -0.02 0.14 -0.04 3.95 3.82 2gj0A9 SER 9 HB3 -0.05 0.23 0.12 -0.04 3.93 4.20 2gj0A9 CYS 10 H -0.11 0.12 -0.27 -0.55 8.50 7.70 2gj0A9 CYS 10 HA -0.15 0.28 0.39 -0.75 4.58 4.35 2gj0A9 CYS 10 HB2 0.10 0.05 -0.09 -0.04 2.97 2.99 2gj0A9 CYS 10 HB3 0.00 -0.02 -0.34 -0.04 2.97 2.56 2gj0A9 PHE 11 H -0.81 0.47 -0.54 -0.55 8.34 6.91 2gj0A9 PHE 11 HA 0.01 0.09 0.46 -0.75 4.62 4.42 2gj0A9 PHE 11 HB2 0.01 0.01 0.21 -0.04 3.15 3.34 2gj0A9 PHE 11 HB3 -0.03 0.02 0.07 -0.04 3.06 3.08 2gj0A9 PHE 11 HD2 0.04 0.00 -0.15 -0.04 7.28 7.13 2gj0A9 PHE 11 HE2 -0.08 -0.02 0.01 -0.04 7.38 7.25 2gj0A9 PHE 11 HZ -0.27 -0.02 0.04 -0.04 7.32 7.02 2gj0A9 LYS 12 H 0.19 0.23 -1.16 -0.55 8.42 7.12 2gj0A9 LYS 12 HA 0.19 0.08 0.34 -0.75 4.32 4.18 2gj0A9 LYS 12 HB2 0.46 0.04 -0.47 -0.04 1.87 1.85 2gj0A9 LYS 12 HB3 0.19 -0.01 0.05 -0.04 1.79 1.97 2gj0A9 LYS 12 HG2 0.12 -0.05 0.12 -0.04 1.46 1.60 2gj0A9 LYS 12 HG3 0.16 0.05 0.18 -0.04 1.46 1.82 2gj0A9 LYS 12 HD2 0.24 -0.03 0.00 -0.04 1.69 1.86 2gj0A9 LYS 12 HD3 0.14 -0.02 0.03 -0.04 1.68 1.79 2gj0A9 LYS 12 HE2 0.52 -0.04 -0.09 -0.04 2.99 3.34 2gj0A9 LYS 12 HE3 0.19 -0.04 0.00 -0.04 2.99 3.10 2gj0A9 GLY 13 H 0.23 0.29 0.05 -0.55 8.43 8.45 2gj0A9 GLY 13 HA2 0.05 0.02 0.42 -0.51 4.01 3.99 2gj0A9 GLY 13 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 2gj0A9 LYS 14 H 0.00 0.67 -0.00 -0.55 8.42 8.53 2gj0A9 LYS 14 HA -0.03 0.06 0.64 -0.75 4.32 4.23 2gj0A9 LYS 14 HB2 -0.12 0.09 -0.03 -0.04 1.87 1.76 2gj0A9 LYS 14 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.73 2gj0A9 LYS 14 HG2 -0.11 -0.01 -0.00 -0.04 1.46 1.30 2gj0A9 LYS 14 HG3 -0.06 0.20 0.13 -0.04 1.46 1.69 2gj0A9 LYS 14 HD2 -0.30 -0.10 -0.31 -0.04 1.69 0.94 2gj0A9 LYS 14 HD3 -0.41 0.06 -0.27 -0.04 1.68 1.01 2gj0A9 LYS 14 HE2 -0.08 0.04 -0.02 -0.04 2.99 2.90 2gj0A9 LYS 14 HE3 -0.66 -0.04 -0.10 -0.04 2.99 2.15 2gj0A9 CYS 15 H -0.05 0.16 0.08 -0.55 8.50 8.14 2gj0A9 CYS 15 HA 0.01 0.08 0.52 -0.75 4.58 4.44 2gj0A9 CYS 15 HB2 -0.01 0.19 -0.11 -0.04 2.97 3.00 2gj0A9 CYS 15 HB3 0.00 -0.03 -0.23 -0.04 2.97 2.67 2gj0A9 TYR 16 H 0.28 0.07 0.05 -0.55 8.29 8.14 2gj0A9 TYR 16 HA -0.01 0.16 0.55 -0.75 4.56 4.51 2gj0A9 TYR 16 HB2 -0.03 -0.06 0.11 -0.04 3.06 3.05 2gj0A9 TYR 16 HB3 0.00 0.04 -0.00 -0.04 2.98 2.98 2gj0A9 TYR 16 HD2 -0.05 -0.04 0.02 -0.04 7.15 7.03 2gj0A9 TYR 16 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 2gj0A9 THR 17 H 0.10 -0.07 -0.03 -0.55 8.28 7.74 2gj0A9 THR 17 HA 0.05 0.15 0.44 -0.75 4.39 4.27 2gj0A9 THR 17 HB 0.02 -0.16 -0.03 -0.04 4.32 4.11 2gj0A9 THR 17 HG23 0.01 0.10 -0.13 -0.04 1.22 1.17 2gj0A9 PRO 18 HA 0.00 0.02 0.35 -0.51 4.44 4.30 2gj0A9 PRO 18 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2gj0A9 PRO 18 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2gj0A9 PRO 18 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 2gj0A9 PRO 18 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 2gj0A9 PRO 18 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 2gj0A9 PRO 18 HD3 0.03 0.31 0.30 -0.04 3.65 4.25 2gj0A9 GLY 19 H -0.00 0.16 0.13 -0.55 8.43 8.18 2gj0A9 GLY 19 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2gj0A9 GLY 19 HA3 0.00 0.22 0.74 -0.51 4.01 4.46 2gj0A9 CYS 20 H 0.00 0.46 -0.37 -0.55 8.50 8.05 2gj0A9 CYS 20 HA -0.00 0.18 0.64 -0.75 4.58 4.64 2gj0A9 CYS 20 HB2 -0.00 0.16 -0.13 -0.04 2.97 2.96 2gj0A9 CYS 20 HB3 -0.01 -0.18 -0.35 -0.04 2.97 2.39 2gj0A9 SER 21 H -0.00 0.59 0.33 -0.55 8.46 8.84 2gj0A9 SER 21 HA -0.00 0.20 0.86 -0.75 4.49 4.79 2gj0A9 SER 21 HB2 -0.00 0.10 -0.10 -0.04 3.95 3.91 2gj0A9 SER 21 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 2gj0A9 CYS 22 H 0.01 0.26 0.07 -0.55 8.50 8.29 2gj0A9 CYS 22 HA 0.03 0.09 0.38 -0.75 4.58 4.33 2gj0A9 CYS 22 HB2 0.04 0.10 0.07 -0.04 2.97 3.14 2gj0A9 CYS 22 HB3 0.03 0.06 0.22 -0.04 2.97 3.23 2gj0A9 SER 23 H 0.02 0.62 -0.16 -0.55 8.46 8.39 2gj0A9 SER 23 HA 0.02 0.15 0.59 -0.75 4.49 4.50 2gj0A9 SER 23 HB2 0.01 0.01 0.03 -0.04 3.95 3.97 2gj0A9 SER 23 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 2gj0A9 LYS 24 H 0.05 0.03 -0.61 -0.55 8.42 7.34 2gj0A9 LYS 24 HA 0.04 0.15 0.55 -0.75 4.32 4.31 2gj0A9 LYS 24 HB2 0.01 0.08 -0.05 -0.04 1.87 1.87 2gj0A9 LYS 24 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 2gj0A9 LYS 24 HG2 0.02 0.04 -0.57 -0.04 1.46 0.91 2gj0A9 LYS 24 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.26 2gj0A9 LYS 24 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2gj0A9 LYS 24 HD3 0.02 0.06 0.19 -0.04 1.68 1.91 2gj0A9 LYS 24 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 2gj0A9 LYS 24 HE3 0.01 -0.04 0.04 -0.04 2.99 2.97 2gj0A9 TYR 25 H 0.16 0.18 -0.06 -0.55 8.29 8.03 2gj0A9 TYR 25 HA 0.00 -0.10 0.36 -0.75 4.56 4.07 2gj0A9 TYR 25 HB2 0.00 0.06 0.14 -0.04 3.06 3.22 2gj0A9 TYR 25 HB3 0.01 0.03 0.07 -0.04 2.98 3.04 2gj0A9 TYR 25 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2gj0A9 TYR 25 HE2 0.03 0.00 0.06 -0.04 6.85 6.90 2gj0A9 PRO 26 HA -0.63 0.05 0.26 -0.51 4.44 3.61 2gj0A9 PRO 26 HB2 -0.28 -0.04 0.06 -0.04 2.28 1.98 2gj0A9 PRO 26 HB3 -1.14 0.04 0.05 -0.04 2.02 0.94 2gj0A9 PRO 26 HG2 -0.15 0.01 -0.00 -0.04 2.03 1.85 2gj0A9 PRO 26 HG3 -0.27 0.04 0.04 -0.04 2.03 1.79 2gj0A9 PRO 26 HD2 -0.12 0.09 0.13 -0.04 3.68 3.74 2gj0A9 PRO 26 HD3 -0.18 0.14 0.34 -0.04 3.65 3.90 2gj0A9 LEU 27 H -0.04 0.77 0.11 -0.55 8.37 8.67 2gj0A9 LEU 27 HA -0.07 -0.10 1.11 -0.75 4.35 4.55 2gj0A9 LEU 27 HB2 -0.02 0.12 0.08 -0.04 1.64 1.77 2gj0A9 LEU 27 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.51 2gj0A9 LEU 27 HG -0.01 0.23 0.11 -0.04 1.64 1.93 2gj0A9 LEU 27 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2gj0A9 LEU 27 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2gj0A9 CYS 28 H -0.05 0.36 0.15 -0.55 8.50 8.40 2gj0A9 CYS 28 HA 0.00 0.09 0.51 -0.75 4.58 4.43 2gj0A9 CYS 28 HB2 -0.03 0.03 -0.30 -0.04 2.97 2.63 2gj0A9 CYS 28 HB3 -0.01 -0.03 -0.37 -0.04 2.97 2.51 2gj0A9 ALA 29 H 0.00 0.68 0.31 -0.55 8.40 8.84 2gj0A9 ALA 29 HA -0.00 0.23 0.70 -0.75 4.34 4.52 2gj0A9 ALA 29 HB3 0.00 -0.02 -0.28 -0.04 1.41 1.07 2gj0A9 LYS 30 H -0.00 0.77 0.04 -0.55 8.42 8.67 2gj0A9 LYS 30 HA -0.00 0.14 0.38 -0.75 4.32 4.10 2gj0A9 LYS 30 HB2 -0.00 -0.00 -0.12 -0.04 1.87 1.71 2gj0A9 LYS 30 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 2gj0A9 LYS 30 HG2 0.00 0.08 -0.11 -0.04 1.46 1.40 2gj0A9 LYS 30 HG3 0.00 -0.03 -0.18 -0.04 1.46 1.21 2gj0A9 LYS 30 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 2gj0A9 LYS 30 HD3 0.00 -0.09 -0.34 -0.04 1.68 1.21 2gj0A9 LYS 30 HE2 0.00 0.13 -0.10 -0.04 2.99 2.99 2gj0A9 LYS 30 HE3 0.00 -0.15 -0.08 -0.04 2.99 2.72 2gj0A9 ASN 31 H -0.00 0.45 0.27 -0.55 8.53 8.70 2gj0A9 ASN 31 HA -0.00 0.04 0.22 -0.75 4.76 4.26 2gj0A9 ASN 31 HB2 -0.00 0.05 -0.10 -0.04 2.88 2.78 2gj0A9 ASN 31 HB3 0.00 0.12 0.04 -0.04 2.79 2.91 2gj0A9 ASN 31 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2gj0A9 ASN 31 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.71