============================================================================= 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 -7.900 -5.974 -3.590 -99.200 -91.000 PHE 10 1.000 -6.811 -1.544 4.489 -99.200 -91.000 TYR 17 0.840 3.256 -3.221 4.392 -99.200 -91.000 HIS 26 0.900 20.535 0.547 -0.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA19 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2g9pA19 GLY 1 HA3 0.01 -0.02 0.13 -0.51 4.01 3.62 2g9pA19 LEU 2 H 0.02 0.08 0.12 -0.55 8.37 8.03 2g9pA19 LEU 2 HA 0.07 0.23 0.73 -0.75 4.35 4.63 2g9pA19 LEU 2 HB2 0.02 -0.09 0.15 -0.04 1.64 1.68 2g9pA19 LEU 2 HB3 0.06 -0.05 0.12 -0.04 1.64 1.73 2g9pA19 LEU 2 HG 0.02 0.02 0.03 -0.04 1.64 1.66 2g9pA19 LEU 2 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2g9pA19 LEU 2 HD23 0.03 0.04 -0.05 -0.04 0.89 0.88 2g9pA19 PHE 3 H 0.22 0.23 0.20 -0.55 8.34 8.43 2g9pA19 PHE 3 HA 0.05 0.13 0.32 -0.75 4.62 4.37 2g9pA19 PHE 3 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 2g9pA19 PHE 3 HB3 0.02 -0.04 0.13 -0.04 3.06 3.14 2g9pA19 PHE 3 HD2 0.04 0.01 -0.05 -0.04 7.28 7.23 2g9pA19 PHE 3 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 2g9pA19 PHE 3 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 2g9pA19 GLY 4 H 0.12 0.08 -0.14 -0.55 8.43 7.95 2g9pA19 GLY 4 HA2 -0.08 0.11 0.38 -0.51 4.01 3.91 2g9pA19 GLY 4 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 2g9pA19 LYS 5 H -0.02 0.06 -0.27 -0.55 8.42 7.65 2g9pA19 LYS 5 HA -0.06 0.10 0.38 -0.75 4.32 3.99 2g9pA19 LYS 5 HB2 -0.03 0.00 0.14 -0.04 1.87 1.94 2g9pA19 LYS 5 HB3 -0.05 0.06 0.01 -0.04 1.79 1.77 2g9pA19 LYS 5 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 2g9pA19 LYS 5 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 2g9pA19 LYS 5 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.64 2g9pA19 LYS 5 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 2g9pA19 LYS 5 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2g9pA19 LYS 5 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2g9pA19 LEU 6 H -0.06 0.61 -0.04 -0.55 8.37 8.34 2g9pA19 LEU 6 HA -0.24 0.03 0.39 -0.75 4.35 3.78 2g9pA19 LEU 6 HB2 -0.01 0.05 0.10 -0.04 1.64 1.75 2g9pA19 LEU 6 HB3 0.16 -0.03 -0.04 -0.04 1.64 1.68 2g9pA19 LEU 6 HG -0.02 -0.03 -0.05 -0.04 1.64 1.51 2g9pA19 LEU 6 HD13 0.12 0.00 -0.27 -0.04 0.93 0.75 2g9pA19 LEU 6 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2g9pA19 ILE 7 H -0.21 0.56 -0.34 -0.55 8.25 7.72 2g9pA19 ILE 7 HA 0.09 -0.09 0.22 -0.75 4.18 3.65 2g9pA19 ILE 7 HB -0.33 0.13 0.17 -0.04 1.89 1.81 2g9pA19 ILE 7 HG12 -0.71 0.00 0.04 -0.04 1.49 0.78 2g9pA19 ILE 7 HG13 -1.47 -0.02 -0.03 -0.04 1.21 -0.35 2g9pA19 ILE 7 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2g9pA19 ILE 7 HD13 -0.14 -0.03 -0.05 -0.04 0.88 0.61 2g9pA19 LYS 8 H -0.10 0.60 -0.00 -0.55 8.42 8.36 2g9pA19 LYS 8 HA -0.04 0.01 0.48 -0.75 4.32 4.02 2g9pA19 LYS 8 HB2 -0.07 0.10 0.24 -0.04 1.87 2.10 2g9pA19 LYS 8 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 2g9pA19 LYS 8 HG2 -0.05 0.02 0.13 -0.04 1.46 1.53 2g9pA19 LYS 8 HG3 -0.04 -0.08 0.01 -0.04 1.46 1.31 2g9pA19 LYS 8 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 2g9pA19 LYS 8 HD3 -0.02 0.01 0.08 -0.04 1.68 1.71 2g9pA19 LYS 8 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2g9pA19 LYS 8 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2g9pA19 LYS 9 H -0.15 0.55 -0.34 -0.55 8.42 7.93 2g9pA19 LYS 9 HA -0.11 0.01 0.27 -0.75 4.32 3.74 2g9pA19 LYS 9 HB2 -0.38 0.12 0.17 -0.04 1.87 1.74 2g9pA19 LYS 9 HB3 -0.28 -0.06 0.03 -0.04 1.79 1.45 2g9pA19 LYS 9 HG2 -0.12 0.02 0.02 -0.04 1.46 1.34 2g9pA19 LYS 9 HG3 -0.16 -0.08 -0.05 -0.04 1.46 1.13 2g9pA19 LYS 9 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2g9pA19 LYS 9 HD3 -0.09 0.02 0.00 -0.04 1.68 1.57 2g9pA19 LYS 9 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2g9pA19 LYS 9 HE3 -0.08 -0.03 -0.02 -0.04 2.99 2.82 2g9pA19 PHE 10 H -0.10 0.51 -0.03 -0.55 8.34 8.16 2g9pA19 PHE 10 HA -0.03 0.07 0.54 -0.75 4.62 4.45 2g9pA19 PHE 10 HB2 -0.07 0.18 0.15 -0.04 3.15 3.37 2g9pA19 PHE 10 HB3 -0.04 -0.47 0.11 -0.04 3.06 2.62 2g9pA19 PHE 10 HD2 -0.07 -0.02 -0.11 -0.04 7.28 7.05 2g9pA19 PHE 10 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.26 2g9pA19 PHE 10 HZ -0.03 0.02 -0.02 -0.04 7.32 7.24 2g9pA19 GLY 11 H 0.05 0.58 -0.34 -0.55 8.43 8.17 2g9pA19 GLY 11 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 2g9pA19 GLY 11 HA3 0.04 0.06 0.54 -0.51 4.01 4.14 2g9pA19 ARG 12 H 0.06 0.42 0.08 -0.55 8.46 8.47 2g9pA19 ARG 12 HA 0.03 0.04 0.22 -0.75 4.34 3.87 2g9pA19 ARG 12 HB2 0.02 0.17 -0.17 -0.04 1.90 1.88 2g9pA19 ARG 12 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2g9pA19 ARG 12 HG2 0.02 -0.18 0.13 -0.04 1.67 1.60 2g9pA19 ARG 12 HG3 0.02 0.04 0.12 -0.04 1.67 1.81 2g9pA19 ARG 12 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2g9pA19 ARG 12 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2g9pA19 LYS 13 H 0.06 0.28 0.01 -0.55 8.42 8.22 2g9pA19 LYS 13 HA 0.01 0.17 0.60 -0.75 4.32 4.35 2g9pA19 LYS 13 HB2 0.01 -0.04 0.22 -0.04 1.87 2.02 2g9pA19 LYS 13 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 2g9pA19 LYS 13 HG2 0.06 -0.04 0.14 -0.04 1.46 1.57 2g9pA19 LYS 13 HG3 0.11 0.09 0.16 -0.04 1.46 1.79 2g9pA19 LYS 13 HD2 0.02 0.00 0.05 -0.04 1.69 1.73 2g9pA19 LYS 13 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 2g9pA19 LYS 13 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 2g9pA19 LYS 13 HE3 0.04 0.04 0.05 -0.04 2.99 3.08 2g9pA19 ALA 14 H -0.19 0.12 0.00 -0.55 8.40 7.78 2g9pA19 ALA 14 HA -0.20 0.14 0.31 -0.75 4.34 3.84 2g9pA19 ALA 14 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 2g9pA19 ILE 15 H -0.01 0.02 -0.41 -0.55 8.25 7.29 2g9pA19 ILE 15 HA 0.04 0.11 0.38 -0.75 4.18 3.96 2g9pA19 ILE 15 HB 0.02 0.01 0.02 -0.04 1.89 1.90 2g9pA19 ILE 15 HG12 0.06 0.05 -0.03 -0.04 1.49 1.53 2g9pA19 ILE 15 HG13 0.03 -0.12 -0.08 -0.04 1.21 0.99 2g9pA19 ILE 15 HG23 0.03 0.03 -0.11 -0.04 0.93 0.83 2g9pA19 ILE 15 HD13 0.01 0.02 -0.03 -0.04 0.88 0.85 2g9pA19 SER 16 H 0.02 0.36 -0.28 -0.55 8.46 8.01 2g9pA19 SER 16 HA 0.02 0.04 0.40 -0.75 4.49 4.20 2g9pA19 SER 16 HB2 0.02 0.06 0.19 -0.04 3.95 4.18 2g9pA19 SER 16 HB3 0.04 0.07 0.23 -0.04 3.93 4.23 2g9pA19 TYR 17 H 0.12 0.55 -0.22 -0.55 8.29 8.19 2g9pA19 TYR 17 HA -0.03 0.05 0.40 -0.75 4.56 4.23 2g9pA19 TYR 17 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 2g9pA19 TYR 17 HB3 -0.08 0.07 0.12 -0.04 2.98 3.05 2g9pA19 TYR 17 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.99 2g9pA19 TYR 17 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2g9pA19 ALA 18 H 0.10 0.37 -0.33 -0.55 8.40 7.99 2g9pA19 ALA 18 HA -0.02 0.04 0.43 -0.75 4.34 4.04 2g9pA19 ALA 18 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2g9pA19 VAL 19 H -0.00 0.55 -0.11 -0.55 8.24 8.13 2g9pA19 VAL 19 HA -0.02 0.04 0.35 -0.75 4.13 3.75 2g9pA19 VAL 19 HB -0.00 0.07 0.15 -0.04 2.12 2.29 2g9pA19 VAL 19 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 2g9pA19 VAL 19 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 2g9pA19 LYS 20 H -0.06 0.51 -0.21 -0.55 8.42 8.11 2g9pA19 LYS 20 HA -0.05 0.16 0.33 -0.75 4.32 4.01 2g9pA19 LYS 20 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 2g9pA19 LYS 20 HB3 -0.12 -0.01 0.13 -0.04 1.79 1.75 2g9pA19 LYS 20 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2g9pA19 LYS 20 HG3 -0.08 0.02 -0.20 -0.04 1.46 1.16 2g9pA19 LYS 20 HD2 -0.03 0.15 0.10 -0.04 1.69 1.87 2g9pA19 LYS 20 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2g9pA19 LYS 20 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2g9pA19 LYS 20 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2g9pA19 LYS 21 H -0.24 0.53 -0.22 -0.55 8.42 7.93 2g9pA19 LYS 21 HA -0.17 0.06 0.35 -0.75 4.32 3.80 2g9pA19 LYS 21 HB2 -0.33 0.12 0.14 -0.04 1.87 1.77 2g9pA19 LYS 21 HB3 -0.21 -0.07 0.04 -0.04 1.79 1.50 2g9pA19 LYS 21 HG2 -0.61 -0.03 0.04 -0.04 1.46 0.82 2g9pA19 LYS 21 HG3 -1.19 -0.06 0.02 -0.04 1.46 0.20 2g9pA19 LYS 21 HD2 -0.19 -0.04 0.02 -0.04 1.69 1.44 2g9pA19 LYS 21 HD3 -0.19 0.04 0.02 -0.04 1.68 1.51 2g9pA19 LYS 21 HE2 -0.20 0.00 -0.02 -0.04 2.99 2.73 2g9pA19 LYS 21 HE3 -0.16 -0.04 -0.00 -0.04 2.99 2.75 2g9pA19 ALA 22 H -0.09 0.29 -0.61 -0.55 8.40 7.44 2g9pA19 ALA 22 HA -0.05 0.07 0.61 -0.75 4.34 4.21 2g9pA19 ALA 22 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 2g9pA19 ARG 23 H -0.06 0.33 -0.81 -0.55 8.46 7.37 2g9pA19 ARG 23 HA -0.02 -0.06 0.44 -0.75 4.34 3.95 2g9pA19 ARG 23 HB2 -0.02 0.07 -0.14 -0.04 1.90 1.78 2g9pA19 ARG 23 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 2g9pA19 ARG 23 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 2g9pA19 ARG 23 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.66 2g9pA19 ARG 23 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2g9pA19 ARG 23 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.13 2g9pA19 GLY 24 H -0.03 0.05 -0.07 -0.55 8.43 7.84 2g9pA19 GLY 24 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 2g9pA19 GLY 24 HA3 -0.03 0.18 0.47 -0.51 4.01 4.11 2g9pA19 LYS 25 H 0.00 0.08 0.12 -0.55 8.42 8.07 2g9pA19 LYS 25 HA -0.10 0.17 0.61 -0.75 4.32 4.24 2g9pA19 LYS 25 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.91 2g9pA19 LYS 25 HB3 -0.25 0.02 0.03 -0.04 1.79 1.54 2g9pA19 LYS 25 HG2 -0.07 0.05 0.02 -0.04 1.46 1.43 2g9pA19 LYS 25 HG3 -0.03 -0.09 0.00 -0.04 1.46 1.30 2g9pA19 LYS 25 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2g9pA19 LYS 25 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2g9pA19 LYS 25 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.91 2g9pA19 LYS 25 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 2g9pA19 HIS 26 H 0.11 0.05 -0.06 -0.55 8.41 7.96 2g9pA19 HIS 26 HA -0.01 0.27 0.60 -0.75 4.63 4.74 2g9pA19 HIS 26 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 2g9pA19 HIS 26 HB3 -0.01 0.04 0.04 -0.04 3.20 3.23 2g9pA19 HIS 26 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2g9pA19 HIS 26 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68