============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 -7.116 -6.377 -2.786 -99.200 -91.000 PHE 10 1.000 -7.183 -1.149 4.238 -99.200 -91.000 TYR 17 0.840 4.022 -0.067 4.874 -99.200 -91.000 HIS 26 0.900 12.748 -6.890 -3.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA12 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2g9pA12 GLY 1 HA3 0.01 -0.02 0.13 -0.51 4.01 3.61 2g9pA12 LEU 2 H -0.00 0.08 0.12 -0.55 8.37 8.02 2g9pA12 LEU 2 HA 0.06 0.23 0.76 -0.75 4.35 4.64 2g9pA12 LEU 2 HB2 -0.00 -0.10 0.15 -0.04 1.64 1.65 2g9pA12 LEU 2 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 2g9pA12 LEU 2 HG 0.01 0.02 0.03 -0.04 1.64 1.65 2g9pA12 LEU 2 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2g9pA12 LEU 2 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 2g9pA12 PHE 3 H 0.19 0.24 0.20 -0.55 8.34 8.42 2g9pA12 PHE 3 HA -0.00 0.13 0.33 -0.75 4.62 4.32 2g9pA12 PHE 3 HB2 0.01 0.11 0.15 -0.04 3.15 3.38 2g9pA12 PHE 3 HB3 0.00 -0.04 0.14 -0.04 3.06 3.13 2g9pA12 PHE 3 HD2 0.03 0.02 -0.04 -0.04 7.28 7.24 2g9pA12 PHE 3 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 2g9pA12 PHE 3 HZ 0.04 0.01 -0.03 -0.04 7.32 7.31 2g9pA12 GLY 4 H 0.09 0.10 -0.13 -0.55 8.43 7.94 2g9pA12 GLY 4 HA2 -0.13 0.10 0.37 -0.51 4.01 3.85 2g9pA12 GLY 4 HA3 -0.02 0.09 0.27 -0.51 4.01 3.85 2g9pA12 LYS 5 H -0.07 0.08 -0.27 -0.55 8.42 7.61 2g9pA12 LYS 5 HA -0.12 0.10 0.40 -0.75 4.32 3.94 2g9pA12 LYS 5 HB2 -0.08 0.00 0.16 -0.04 1.87 1.91 2g9pA12 LYS 5 HB3 -0.10 0.07 0.02 -0.04 1.79 1.74 2g9pA12 LYS 5 HG2 -0.06 0.06 0.01 -0.04 1.46 1.43 2g9pA12 LYS 5 HG3 -0.04 -0.10 0.02 -0.04 1.46 1.30 2g9pA12 LYS 5 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.62 2g9pA12 LYS 5 HD3 -0.04 0.05 0.02 -0.04 1.68 1.68 2g9pA12 LYS 5 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 2g9pA12 LYS 5 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2g9pA12 LEU 6 H -0.18 0.62 -0.01 -0.55 8.37 8.25 2g9pA12 LEU 6 HA -0.53 0.05 0.39 -0.75 4.35 3.51 2g9pA12 LEU 6 HB2 -0.20 0.05 0.10 -0.04 1.64 1.56 2g9pA12 LEU 6 HB3 -0.26 -0.03 -0.02 -0.04 1.64 1.29 2g9pA12 LEU 6 HG -0.08 -0.02 -0.04 -0.04 1.64 1.45 2g9pA12 LEU 6 HD13 0.08 0.00 -0.27 -0.04 0.93 0.71 2g9pA12 LEU 6 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2g9pA12 ILE 7 H -0.44 0.54 -0.37 -0.55 8.25 7.43 2g9pA12 ILE 7 HA -0.24 -0.07 0.33 -0.75 4.18 3.44 2g9pA12 ILE 7 HB -0.44 0.17 0.20 -0.04 1.89 1.78 2g9pA12 ILE 7 HG12 -0.77 0.04 0.06 -0.04 1.49 0.78 2g9pA12 ILE 7 HG13 -1.57 -0.00 -0.00 -0.04 1.21 -0.41 2g9pA12 ILE 7 HG23 -0.14 -0.05 -0.05 -0.04 0.93 0.65 2g9pA12 ILE 7 HD13 -0.07 -0.04 0.02 -0.04 0.88 0.75 2g9pA12 LYS 8 H -0.23 0.65 0.06 -0.55 8.42 8.34 2g9pA12 LYS 8 HA -0.10 -0.03 0.49 -0.75 4.32 3.93 2g9pA12 LYS 8 HB2 -0.14 0.10 0.26 -0.04 1.87 2.04 2g9pA12 LYS 8 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.68 2g9pA12 LYS 8 HG2 -0.07 -0.03 0.08 -0.04 1.46 1.40 2g9pA12 LYS 8 HG3 -0.10 0.07 0.13 -0.04 1.46 1.53 2g9pA12 LYS 8 HD2 -0.07 -0.06 -0.06 -0.04 1.69 1.46 2g9pA12 LYS 8 HD3 -0.05 0.01 0.01 -0.04 1.68 1.60 2g9pA12 LYS 8 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2g9pA12 LYS 8 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2g9pA12 LYS 9 H -0.35 0.55 -0.36 -0.55 8.42 7.70 2g9pA12 LYS 9 HA -0.11 0.02 0.25 -0.75 4.32 3.73 2g9pA12 LYS 9 HB2 -0.22 -0.03 0.07 -0.04 1.87 1.65 2g9pA12 LYS 9 HB3 -0.56 0.14 0.17 -0.04 1.79 1.50 2g9pA12 LYS 9 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.30 2g9pA12 LYS 9 HG3 0.00 0.01 -0.12 -0.04 1.46 1.32 2g9pA12 LYS 9 HD2 -0.04 0.03 0.08 -0.04 1.69 1.72 2g9pA12 LYS 9 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.56 2g9pA12 LYS 9 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2g9pA12 LYS 9 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2g9pA12 PHE 10 H -0.46 0.37 -0.05 -0.55 8.34 7.65 2g9pA12 PHE 10 HA -0.04 0.11 0.52 -0.75 4.62 4.46 2g9pA12 PHE 10 HB2 -0.06 -0.08 0.21 -0.04 3.15 3.18 2g9pA12 PHE 10 HB3 -0.04 -0.16 0.10 -0.04 3.06 2.92 2g9pA12 PHE 10 HD2 -0.06 -0.08 -0.06 -0.04 7.28 7.04 2g9pA12 PHE 10 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2g9pA12 PHE 10 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 2g9pA12 GLY 11 H 0.00 0.52 -0.17 -0.55 8.43 8.23 2g9pA12 GLY 11 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 2g9pA12 GLY 11 HA3 0.03 0.14 0.67 -0.51 4.01 4.34 2g9pA12 ARG 12 H 0.05 0.36 0.09 -0.55 8.46 8.40 2g9pA12 ARG 12 HA 0.05 -0.07 0.33 -0.75 4.34 3.90 2g9pA12 ARG 12 HB2 0.03 0.31 0.02 -0.04 1.90 2.21 2g9pA12 ARG 12 HB3 0.03 -0.08 0.18 -0.04 1.80 1.90 2g9pA12 ARG 12 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 2g9pA12 ARG 12 HG3 -0.00 -0.00 -0.31 -0.04 1.67 1.32 2g9pA12 ARG 12 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2g9pA12 ARG 12 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 2g9pA12 LYS 13 H 0.11 0.15 -0.62 -0.55 8.42 7.51 2g9pA12 LYS 13 HA 0.05 0.16 0.61 -0.75 4.32 4.39 2g9pA12 LYS 13 HB2 0.04 -0.00 0.03 -0.04 1.87 1.89 2g9pA12 LYS 13 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2g9pA12 LYS 13 HG2 0.05 0.09 -0.13 -0.04 1.46 1.43 2g9pA12 LYS 13 HG3 0.04 0.16 0.09 -0.04 1.46 1.70 2g9pA12 LYS 13 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 2g9pA12 LYS 13 HD3 0.04 -0.07 0.04 -0.04 1.68 1.64 2g9pA12 LYS 13 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2g9pA12 LYS 13 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 2g9pA12 ALA 14 H 0.08 0.06 -0.10 -0.55 8.40 7.90 2g9pA12 ALA 14 HA -0.04 0.16 0.45 -0.75 4.34 4.16 2g9pA12 ALA 14 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2g9pA12 ILE 15 H 0.09 0.02 -0.33 -0.55 8.25 7.48 2g9pA12 ILE 15 HA 0.10 0.10 0.40 -0.75 4.18 4.03 2g9pA12 ILE 15 HB 0.06 0.09 0.10 -0.04 1.89 2.11 2g9pA12 ILE 15 HG12 0.13 0.06 0.00 -0.04 1.49 1.64 2g9pA12 ILE 15 HG13 0.11 -0.11 -0.02 -0.04 1.21 1.15 2g9pA12 ILE 15 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 2g9pA12 ILE 15 HD13 0.06 0.00 0.02 -0.04 0.88 0.93 2g9pA12 SER 16 H 0.07 0.42 -0.24 -0.55 8.46 8.16 2g9pA12 SER 16 HA 0.04 0.04 0.34 -0.75 4.49 4.15 2g9pA12 SER 16 HB2 0.07 0.04 0.20 -0.04 3.95 4.22 2g9pA12 SER 16 HB3 0.05 -0.02 0.04 -0.04 3.93 3.95 2g9pA12 TYR 17 H 0.17 0.54 -0.28 -0.55 8.29 8.17 2g9pA12 TYR 17 HA -0.00 0.03 0.41 -0.75 4.56 4.25 2g9pA12 TYR 17 HB2 -0.02 0.08 0.13 -0.04 3.06 3.20 2g9pA12 TYR 17 HB3 -0.02 0.08 0.13 -0.04 2.98 3.13 2g9pA12 TYR 17 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 2g9pA12 TYR 17 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2g9pA12 ALA 18 H 0.14 0.43 -0.27 -0.55 8.40 8.16 2g9pA12 ALA 18 HA 0.06 0.03 0.46 -0.75 4.34 4.14 2g9pA12 ALA 18 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 2g9pA12 VAL 19 H 0.03 0.59 -0.15 -0.55 8.24 8.16 2g9pA12 VAL 19 HA -0.01 0.05 0.36 -0.75 4.13 3.78 2g9pA12 VAL 19 HB 0.01 0.10 0.16 -0.04 2.12 2.35 2g9pA12 VAL 19 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2g9pA12 VAL 19 HG23 0.02 0.00 0.00 -0.04 0.95 0.94 2g9pA12 LYS 20 H -0.05 0.60 -0.08 -0.55 8.42 8.34 2g9pA12 LYS 20 HA -0.05 0.04 0.36 -0.75 4.32 3.92 2g9pA12 LYS 20 HB2 -0.12 0.05 0.19 -0.04 1.87 1.95 2g9pA12 LYS 20 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.65 2g9pA12 LYS 20 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 2g9pA12 LYS 20 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 2g9pA12 LYS 20 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2g9pA12 LYS 20 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2g9pA12 LYS 20 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2g9pA12 LYS 20 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2g9pA12 LYS 21 H -0.21 0.64 -0.21 -0.55 8.42 8.08 2g9pA12 LYS 21 HA -0.17 -0.01 0.50 -0.75 4.32 3.88 2g9pA12 LYS 21 HB2 -0.53 0.04 0.16 -0.04 1.87 1.50 2g9pA12 LYS 21 HB3 -0.16 0.12 0.20 -0.04 1.79 1.91 2g9pA12 LYS 21 HG2 -0.04 -0.04 -0.13 -0.04 1.46 1.21 2g9pA12 LYS 21 HG3 -0.11 -0.06 0.10 -0.04 1.46 1.35 2g9pA12 LYS 21 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 2g9pA12 LYS 21 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2g9pA12 LYS 21 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2g9pA12 LYS 21 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2g9pA12 ALA 22 H -0.05 0.50 -0.30 -0.55 8.40 8.00 2g9pA12 ALA 22 HA 0.08 -0.05 0.36 -0.75 4.34 3.98 2g9pA12 ALA 22 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 2g9pA12 ARG 23 H -0.05 0.15 -0.61 -0.55 8.46 7.39 2g9pA12 ARG 23 HA -0.07 0.16 0.91 -0.75 4.34 4.58 2g9pA12 ARG 23 HB2 -0.04 0.03 0.04 -0.04 1.90 1.88 2g9pA12 ARG 23 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 2g9pA12 ARG 23 HG2 -0.03 0.00 -0.12 -0.04 1.67 1.48 2g9pA12 ARG 23 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.65 2g9pA12 ARG 23 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2g9pA12 ARG 23 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.09 2g9pA12 GLY 24 H -0.04 0.31 -0.06 -0.55 8.43 8.09 2g9pA12 GLY 24 HA2 -0.02 0.08 0.56 -0.51 4.01 4.13 2g9pA12 GLY 24 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.80 2g9pA12 LYS 25 H -0.02 0.33 0.27 -0.55 8.42 8.45 2g9pA12 LYS 25 HA 0.01 0.09 0.55 -0.75 4.32 4.21 2g9pA12 LYS 25 HB2 -0.02 0.00 0.23 -0.04 1.87 2.05 2g9pA12 LYS 25 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 2g9pA12 LYS 25 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2g9pA12 LYS 25 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.36 2g9pA12 LYS 25 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 2g9pA12 LYS 25 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 2g9pA12 LYS 25 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2g9pA12 LYS 25 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2g9pA12 HIS 26 H 0.06 0.41 0.08 -0.55 8.41 8.42 2g9pA12 HIS 26 HA -0.02 -0.02 0.13 -0.75 4.63 3.97 2g9pA12 HIS 26 HB2 -0.02 0.09 -0.34 -0.04 3.26 2.95 2g9pA12 HIS 26 HB3 -0.01 0.19 -0.12 -0.04 3.20 3.21 2g9pA12 HIS 26 HD2 -0.01 -0.06 0.05 -0.04 6.97 6.90 2g9pA12 HIS 26 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67