============================================================================= 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 5 1.000 11.222 7.654 -2.244 -99.200 -91.000 PHE 13 1.000 -2.804 -3.505 2.665 -99.200 -91.000 HIS 15 0.900 -10.836 0.133 -3.869 -99.200 -91.000 PHE 20 1.000 -13.390 -11.053 0.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA1 LYS 1 HA -0.01 -0.10 0.18 -0.75 4.32 3.64 1f0gA1 LYS 1 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1f0gA1 LYS 1 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.68 1f0gA1 LYS 1 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1f0gA1 LYS 1 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1f0gA1 LYS 1 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1f0gA1 LYS 1 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1f0gA1 LYS 1 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1f0gA1 LYS 1 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1f0gA1 LEU 2 H -0.02 0.10 -0.07 -0.55 8.37 7.84 1f0gA1 LEU 2 HA -0.07 0.01 0.40 -0.75 4.35 3.94 1f0gA1 LEU 2 HB2 -0.04 0.21 -0.66 -0.04 1.64 1.10 1f0gA1 LEU 2 HB3 -0.06 -0.05 0.14 -0.04 1.64 1.62 1f0gA1 LEU 2 HG -0.10 -0.01 0.16 -0.04 1.64 1.66 1f0gA1 LEU 2 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 1f0gA1 LEU 2 HD23 -0.23 -0.04 -0.04 -0.04 0.89 0.55 1f0gA1 LYS 3 H -0.05 0.20 0.01 -0.55 8.42 8.03 1f0gA1 LYS 3 HA -0.00 0.20 0.88 -0.75 4.32 4.64 1f0gA1 LYS 3 HB2 0.03 0.02 0.18 -0.04 1.87 2.06 1f0gA1 LYS 3 HB3 0.01 0.03 -0.11 -0.04 1.79 1.67 1f0gA1 LYS 3 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 1f0gA1 LYS 3 HG3 0.01 0.01 0.16 -0.04 1.46 1.60 1f0gA1 LYS 3 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1f0gA1 LYS 3 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1f0gA1 LYS 3 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1f0gA1 LYS 3 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1f0gA1 LEU 4 H -0.16 0.24 -0.09 -0.55 8.37 7.81 1f0gA1 LEU 4 HA -0.00 0.24 0.88 -0.75 4.35 4.72 1f0gA1 LEU 4 HB2 -0.04 0.04 0.15 -0.04 1.64 1.74 1f0gA1 LEU 4 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.51 1f0gA1 LEU 4 HG -0.22 0.02 -0.26 -0.04 1.64 1.13 1f0gA1 LEU 4 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1f0gA1 LEU 4 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.66 1f0gA1 PHE 5 H 0.06 0.17 -0.15 -0.55 8.34 7.87 1f0gA1 PHE 5 HA 0.00 0.13 0.41 -0.75 4.62 4.41 1f0gA1 PHE 5 HB2 0.01 -0.02 0.09 -0.04 3.15 3.19 1f0gA1 PHE 5 HB3 0.01 0.06 -0.04 -0.04 3.06 3.04 1f0gA1 PHE 5 HD2 0.00 0.01 0.06 -0.04 7.28 7.31 1f0gA1 PHE 5 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1f0gA1 PHE 5 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1f0gA1 LYS 6 H 0.13 0.09 -0.37 -0.55 8.42 7.72 1f0gA1 LYS 6 HA 0.08 0.15 0.53 -0.75 4.32 4.34 1f0gA1 LYS 6 HB2 0.07 0.03 0.03 -0.04 1.87 1.96 1f0gA1 LYS 6 HB3 0.07 0.03 0.01 -0.04 1.79 1.85 1f0gA1 LYS 6 HG2 0.06 0.02 -0.11 -0.04 1.46 1.39 1f0gA1 LYS 6 HG3 0.06 -0.02 0.16 -0.04 1.46 1.61 1f0gA1 LYS 6 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1f0gA1 LYS 6 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 1f0gA1 LYS 6 HE2 0.04 -0.01 0.04 -0.04 2.99 3.01 1f0gA1 LYS 6 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 1f0gA1 LYS 7 H 0.06 0.33 -0.56 -0.55 8.42 7.70 1f0gA1 LYS 7 HA 0.05 0.09 0.43 -0.75 4.32 4.14 1f0gA1 LYS 7 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 1f0gA1 LYS 7 HB3 0.00 0.02 0.06 -0.04 1.79 1.82 1f0gA1 LYS 7 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1f0gA1 LYS 7 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 1f0gA1 LYS 7 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1f0gA1 LYS 7 HD3 0.01 -0.10 0.10 -0.04 1.68 1.65 1f0gA1 LYS 7 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1f0gA1 LYS 7 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1f0gA1 ILE 8 H 0.07 0.19 -0.75 -0.55 8.25 7.21 1f0gA1 ILE 8 HA 0.03 0.12 0.56 -0.75 4.18 4.14 1f0gA1 ILE 8 HB 0.07 0.07 0.02 -0.04 1.89 2.01 1f0gA1 ILE 8 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.44 1f0gA1 ILE 8 HG13 0.11 0.02 -0.04 -0.04 1.21 1.26 1f0gA1 ILE 8 HG23 0.05 -0.01 0.10 -0.04 0.93 1.03 1f0gA1 ILE 8 HD13 0.20 0.01 0.06 -0.04 0.88 1.10 1f0gA1 GLY 9 H 0.05 0.31 -0.48 -0.55 8.43 7.77 1f0gA1 GLY 9 HA2 0.03 0.20 0.86 -0.51 4.01 4.59 1f0gA1 GLY 9 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 1f0gA1 ILE 10 H 0.04 0.38 -0.39 -0.55 8.25 7.73 1f0gA1 ILE 10 HA 0.14 0.11 0.55 -0.75 4.18 4.22 1f0gA1 ILE 10 HB 0.02 0.05 0.04 -0.04 1.89 1.95 1f0gA1 ILE 10 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 1f0gA1 ILE 10 HG13 0.03 -0.11 -0.25 -0.04 1.21 0.84 1f0gA1 ILE 10 HG23 -0.05 -0.01 0.12 -0.04 0.93 0.94 1f0gA1 ILE 10 HD13 -0.01 0.05 0.05 -0.04 0.88 0.92 1f0gA1 GLY 11 H 0.05 0.16 -0.76 -0.55 8.43 7.34 1f0gA1 GLY 11 HA2 0.05 0.16 0.58 -0.51 4.01 4.29 1f0gA1 GLY 11 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1f0gA1 LYS 12 H 0.08 0.24 -0.17 -0.55 8.42 8.02 1f0gA1 LYS 12 HA 0.01 0.16 0.57 -0.75 4.32 4.31 1f0gA1 LYS 12 HB2 0.06 0.09 0.11 -0.04 1.87 2.09 1f0gA1 LYS 12 HB3 0.03 0.03 0.05 -0.04 1.79 1.85 1f0gA1 LYS 12 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.26 1f0gA1 LYS 12 HG3 0.01 0.05 0.03 -0.04 1.46 1.52 1f0gA1 LYS 12 HD2 0.03 -0.01 0.04 -0.04 1.69 1.70 1f0gA1 LYS 12 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.61 1f0gA1 LYS 12 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1f0gA1 LYS 12 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1f0gA1 PHE 13 H 0.24 0.14 -0.40 -0.55 8.34 7.78 1f0gA1 PHE 13 HA 0.05 0.11 0.47 -0.75 4.62 4.49 1f0gA1 PHE 13 HB2 0.03 -0.02 0.12 -0.04 3.15 3.24 1f0gA1 PHE 13 HB3 0.03 0.08 -0.02 -0.04 3.06 3.11 1f0gA1 PHE 13 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 1f0gA1 PHE 13 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1f0gA1 PHE 13 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1f0gA1 LEU 14 H 0.19 0.22 -0.32 -0.55 8.37 7.90 1f0gA1 LEU 14 HA 0.14 0.09 0.40 -0.75 4.35 4.23 1f0gA1 LEU 14 HB2 0.10 0.04 0.10 -0.04 1.64 1.85 1f0gA1 LEU 14 HB3 0.09 0.05 -0.05 -0.04 1.64 1.70 1f0gA1 LEU 14 HG 0.08 -0.00 0.07 -0.04 1.64 1.75 1f0gA1 LEU 14 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 1f0gA1 LEU 14 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 1f0gA1 HIS 15 H 0.18 0.13 -0.87 -0.55 8.41 7.31 1f0gA1 HIS 15 HA 0.02 0.09 0.45 -0.75 4.63 4.44 1f0gA1 HIS 15 HB2 0.01 -0.01 0.15 -0.04 3.26 3.38 1f0gA1 HIS 15 HB3 -0.02 0.13 0.08 -0.04 3.20 3.35 1f0gA1 HIS 15 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 1f0gA1 HIS 15 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 1f0gA1 SER 16 H 0.05 0.34 -0.20 -0.55 8.46 8.11 1f0gA1 SER 16 HA -0.05 0.04 0.33 -0.75 4.49 4.05 1f0gA1 SER 16 HB2 -0.12 -0.02 0.12 -0.04 3.95 3.89 1f0gA1 SER 16 HB3 -0.06 0.27 0.18 -0.04 3.93 4.27 1f0gA1 ALA 17 H 0.07 0.20 -1.01 -0.55 8.40 7.11 1f0gA1 ALA 17 HA 0.09 0.06 0.61 -0.75 4.34 4.35 1f0gA1 ALA 17 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1f0gA1 LYS 18 H 0.00 0.51 -0.20 -0.55 8.42 8.17 1f0gA1 LYS 18 HA 0.01 0.08 0.56 -0.75 4.32 4.21 1f0gA1 LYS 18 HB2 -0.00 0.05 0.30 -0.04 1.87 2.18 1f0gA1 LYS 18 HB3 -0.10 -0.03 0.07 -0.04 1.79 1.69 1f0gA1 LYS 18 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 1f0gA1 LYS 18 HG3 0.13 -0.03 0.03 -0.04 1.46 1.55 1f0gA1 LYS 18 HD2 0.07 -0.03 0.03 -0.04 1.69 1.71 1f0gA1 LYS 18 HD3 0.03 -0.00 0.06 -0.04 1.68 1.73 1f0gA1 LYS 18 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 1f0gA1 LYS 18 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1f0gA1 LYS 19 H -0.04 0.14 -0.58 -0.55 8.42 7.38 1f0gA1 LYS 19 HA -0.12 0.18 0.81 -0.75 4.32 4.43 1f0gA1 LYS 19 HB2 -0.22 -0.02 -0.09 -0.04 1.87 1.51 1f0gA1 LYS 19 HB3 -0.16 0.04 -0.01 -0.04 1.79 1.62 1f0gA1 LYS 19 HG2 -0.23 -0.05 -0.01 -0.04 1.46 1.13 1f0gA1 LYS 19 HG3 -0.42 0.02 -0.05 -0.04 1.46 0.97 1f0gA1 LYS 19 HD2 -0.24 0.01 0.15 -0.04 1.69 1.57 1f0gA1 LYS 19 HD3 -0.17 0.03 0.09 -0.04 1.68 1.60 1f0gA1 LYS 19 HE2 -0.13 -0.01 0.02 -0.04 2.99 2.83 1f0gA1 LYS 19 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.76 1f0gA1 PHE 20 H 0.09 0.07 -0.34 -0.55 8.34 7.61 1f0gA1 PHE 20 HA -0.02 0.18 0.63 -0.75 4.62 4.66 1f0gA1 PHE 20 HB2 -0.03 0.18 -0.02 -0.04 3.15 3.24 1f0gA1 PHE 20 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.06 1f0gA1 PHE 20 HD2 -0.02 0.00 0.03 -0.04 7.28 7.25 1f0gA1 PHE 20 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1f0gA1 PHE 20 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24