============================================================================= 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 -12.816 -5.057 -0.721 -99.200 -91.000 PHE 13 1.000 1.689 -1.551 -5.474 -99.200 -91.000 HIS 15 0.900 9.978 -2.541 2.643 -99.200 -91.000 PHE 20 1.000 12.168 1.982 -9.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA20 LYS 1 HA 0.01 -0.02 0.14 -0.75 4.32 3.70 1f0gA20 LYS 1 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.85 1f0gA20 LYS 1 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 1f0gA20 LYS 1 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 1f0gA20 LYS 1 HG3 0.01 -0.04 -0.31 -0.04 1.46 1.09 1f0gA20 LYS 1 HD2 0.02 -0.14 -0.72 -0.04 1.69 0.80 1f0gA20 LYS 1 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 1f0gA20 LYS 1 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1f0gA20 LYS 1 HE3 0.00 0.00 -0.11 -0.04 2.99 2.84 1f0gA20 LEU 2 H 0.03 0.15 0.08 -0.55 8.37 8.08 1f0gA20 LEU 2 HA 0.04 0.19 0.95 -0.75 4.35 4.78 1f0gA20 LEU 2 HB2 0.09 0.02 0.18 -0.04 1.64 1.89 1f0gA20 LEU 2 HB3 0.09 -0.09 0.06 -0.04 1.64 1.65 1f0gA20 LEU 2 HG 0.03 0.16 -0.27 -0.04 1.64 1.52 1f0gA20 LEU 2 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1f0gA20 LEU 2 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1f0gA20 LYS 3 H 0.04 0.28 0.13 -0.55 8.42 8.31 1f0gA20 LYS 3 HA 0.06 0.21 0.73 -0.75 4.32 4.56 1f0gA20 LYS 3 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 1f0gA20 LYS 3 HB3 0.02 0.02 0.11 -0.04 1.79 1.91 1f0gA20 LYS 3 HG2 0.02 0.01 -0.30 -0.04 1.46 1.15 1f0gA20 LYS 3 HG3 0.02 0.08 -0.04 -0.04 1.46 1.48 1f0gA20 LYS 3 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1f0gA20 LYS 3 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1f0gA20 LYS 3 HE2 0.01 0.03 -0.11 -0.04 2.99 2.87 1f0gA20 LYS 3 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1f0gA20 LEU 4 H 0.06 0.12 -0.13 -0.55 8.37 7.87 1f0gA20 LEU 4 HA 0.00 0.10 0.37 -0.75 4.35 4.08 1f0gA20 LEU 4 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 1f0gA20 LEU 4 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1f0gA20 LEU 4 HG -0.07 -0.03 0.06 -0.04 1.64 1.57 1f0gA20 LEU 4 HD13 -0.05 0.02 -0.00 -0.04 0.93 0.86 1f0gA20 LEU 4 HD23 -0.18 0.02 -0.32 -0.04 0.89 0.37 1f0gA20 PHE 5 H 0.21 0.12 -0.74 -0.55 8.34 7.38 1f0gA20 PHE 5 HA -0.02 0.08 0.29 -0.75 4.62 4.22 1f0gA20 PHE 5 HB2 -0.02 0.05 0.02 -0.04 3.15 3.17 1f0gA20 PHE 5 HB3 -0.02 0.04 -0.08 -0.04 3.06 2.95 1f0gA20 PHE 5 HD2 -0.02 -0.01 0.00 -0.04 7.28 7.22 1f0gA20 PHE 5 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1f0gA20 PHE 5 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1f0gA20 LYS 6 H 0.08 0.61 -0.54 -0.55 8.42 8.02 1f0gA20 LYS 6 HA 0.01 0.04 0.42 -0.75 4.32 4.04 1f0gA20 LYS 6 HB2 0.01 0.13 0.10 -0.04 1.87 2.07 1f0gA20 LYS 6 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 1f0gA20 LYS 6 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1f0gA20 LYS 6 HG3 0.03 0.10 0.16 -0.04 1.46 1.72 1f0gA20 LYS 6 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1f0gA20 LYS 6 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1f0gA20 LYS 6 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1f0gA20 LYS 6 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1f0gA20 LYS 7 H -0.02 0.57 -0.39 -0.55 8.42 8.03 1f0gA20 LYS 7 HA -0.03 0.06 0.53 -0.75 4.32 4.13 1f0gA20 LYS 7 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.87 1f0gA20 LYS 7 HB3 -0.06 0.10 0.11 -0.04 1.79 1.91 1f0gA20 LYS 7 HG2 -0.03 -0.01 0.20 -0.04 1.46 1.58 1f0gA20 LYS 7 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1f0gA20 LYS 7 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 1f0gA20 LYS 7 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 1f0gA20 LYS 7 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1f0gA20 LYS 7 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1f0gA20 ILE 8 H -0.02 0.26 -0.81 -0.55 8.25 7.12 1f0gA20 ILE 8 HA -0.05 0.20 0.85 -0.75 4.18 4.42 1f0gA20 ILE 8 HB 0.02 0.10 0.03 -0.04 1.89 2.00 1f0gA20 ILE 8 HG12 -0.17 0.05 -0.32 -0.04 1.49 1.01 1f0gA20 ILE 8 HG13 -0.12 0.08 -0.13 -0.04 1.21 1.00 1f0gA20 ILE 8 HG23 -0.04 -0.02 0.08 -0.04 0.93 0.91 1f0gA20 ILE 8 HD13 -0.54 -0.02 -0.02 -0.04 0.88 0.26 1f0gA20 GLY 9 H -0.04 0.25 -0.01 -0.55 8.43 8.08 1f0gA20 GLY 9 HA2 -0.01 0.21 0.91 -0.51 4.01 4.61 1f0gA20 GLY 9 HA3 -0.06 0.06 0.35 -0.51 4.01 3.86 1f0gA20 ILE 10 H -0.03 0.16 -0.24 -0.55 8.25 7.60 1f0gA20 ILE 10 HA 0.04 0.11 0.62 -0.75 4.18 4.19 1f0gA20 ILE 10 HB 0.00 0.06 0.06 -0.04 1.89 1.97 1f0gA20 ILE 10 HG12 -0.13 -0.00 -0.04 -0.04 1.49 1.28 1f0gA20 ILE 10 HG13 -0.08 0.08 0.11 -0.04 1.21 1.28 1f0gA20 ILE 10 HG23 0.09 -0.00 0.04 -0.04 0.93 1.02 1f0gA20 ILE 10 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1f0gA20 GLY 11 H 0.06 0.23 -0.72 -0.55 8.43 7.45 1f0gA20 GLY 11 HA2 0.03 0.17 0.39 -0.51 4.01 4.09 1f0gA20 GLY 11 HA3 0.04 0.04 0.32 -0.51 4.01 3.91 1f0gA20 LYS 12 H 0.09 0.21 0.08 -0.55 8.42 8.25 1f0gA20 LYS 12 HA 0.09 0.14 0.49 -0.75 4.32 4.29 1f0gA20 LYS 12 HB2 0.08 0.02 0.14 -0.04 1.87 2.07 1f0gA20 LYS 12 HB3 0.06 0.04 0.01 -0.04 1.79 1.86 1f0gA20 LYS 12 HG2 0.13 0.00 0.07 -0.04 1.46 1.62 1f0gA20 LYS 12 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1f0gA20 LYS 12 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1f0gA20 LYS 12 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1f0gA20 LYS 12 HE2 0.09 -0.00 -0.00 -0.04 2.99 3.04 1f0gA20 LYS 12 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 1f0gA20 PHE 13 H 0.27 0.08 -0.63 -0.55 8.34 7.51 1f0gA20 PHE 13 HA 0.04 0.07 0.33 -0.75 4.62 4.30 1f0gA20 PHE 13 HB2 0.02 -0.02 0.09 -0.04 3.15 3.20 1f0gA20 PHE 13 HB3 0.03 0.08 -0.10 -0.04 3.06 3.03 1f0gA20 PHE 13 HD2 0.02 -0.02 0.00 -0.04 7.28 7.25 1f0gA20 PHE 13 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1f0gA20 PHE 13 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1f0gA20 LEU 14 H 0.16 0.35 -0.64 -0.55 8.37 7.69 1f0gA20 LEU 14 HA 0.12 0.10 0.48 -0.75 4.35 4.29 1f0gA20 LEU 14 HB2 0.09 0.26 0.14 -0.04 1.64 2.09 1f0gA20 LEU 14 HB3 0.07 0.01 -0.01 -0.04 1.64 1.67 1f0gA20 LEU 14 HG 0.05 0.01 0.04 -0.04 1.64 1.70 1f0gA20 LEU 14 HD13 0.07 -0.01 0.05 -0.04 0.93 0.99 1f0gA20 LEU 14 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 1f0gA20 HIS 15 H 0.16 0.17 -0.37 -0.55 8.41 7.82 1f0gA20 HIS 15 HA 0.01 0.13 0.61 -0.75 4.63 4.63 1f0gA20 HIS 15 HB2 0.02 -0.03 0.18 -0.04 3.26 3.38 1f0gA20 HIS 15 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 1f0gA20 HIS 15 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1f0gA20 HIS 15 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 1f0gA20 SER 16 H 0.03 0.79 0.08 -0.55 8.46 8.82 1f0gA20 SER 16 HA -0.09 0.08 0.38 -0.75 4.49 4.10 1f0gA20 SER 16 HB2 -0.13 -0.01 0.06 -0.04 3.95 3.83 1f0gA20 SER 16 HB3 -0.27 0.05 0.01 -0.04 3.93 3.68 1f0gA20 ALA 17 H 0.02 0.13 -0.89 -0.55 8.40 7.11 1f0gA20 ALA 17 HA 0.05 0.08 0.71 -0.75 4.34 4.42 1f0gA20 ALA 17 HB3 0.05 0.12 0.06 -0.04 1.41 1.60 1f0gA20 LYS 18 H 0.03 0.22 -0.32 -0.55 8.42 7.80 1f0gA20 LYS 18 HA 0.03 0.10 0.54 -0.75 4.32 4.24 1f0gA20 LYS 18 HB2 0.08 0.19 0.22 -0.04 1.87 2.31 1f0gA20 LYS 18 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 1f0gA20 LYS 18 HG2 0.05 -0.04 0.05 -0.04 1.46 1.48 1f0gA20 LYS 18 HG3 0.02 -0.00 0.18 -0.04 1.46 1.62 1f0gA20 LYS 18 HD2 0.05 0.03 0.05 -0.04 1.69 1.78 1f0gA20 LYS 18 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 1f0gA20 LYS 18 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1f0gA20 LYS 18 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 1f0gA20 LYS 19 H 0.02 0.09 -0.52 -0.55 8.42 7.45 1f0gA20 LYS 19 HA 0.02 0.19 0.78 -0.75 4.32 4.56 1f0gA20 LYS 19 HB2 -0.09 0.02 -0.07 -0.04 1.87 1.70 1f0gA20 LYS 19 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 1f0gA20 LYS 19 HG2 0.01 0.02 0.13 -0.04 1.46 1.59 1f0gA20 LYS 19 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1f0gA20 LYS 19 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1f0gA20 LYS 19 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1f0gA20 LYS 19 HE2 0.04 -0.00 0.04 -0.04 2.99 3.02 1f0gA20 LYS 19 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1f0gA20 PHE 20 H 0.10 0.07 -0.51 -0.55 8.34 7.45 1f0gA20 PHE 20 HA -0.03 0.13 0.45 -0.75 4.62 4.42 1f0gA20 PHE 20 HB2 -0.06 -0.03 -0.36 -0.04 3.15 2.66 1f0gA20 PHE 20 HB3 -0.06 0.07 0.11 -0.04 3.06 3.13 1f0gA20 PHE 20 HD2 -0.04 0.11 0.07 -0.04 7.28 7.38 1f0gA20 PHE 20 HE2 -0.03 -0.03 0.02 -0.04 7.38 7.30 1f0gA20 PHE 20 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24