============================================================================= 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 9.925 -4.715 -1.900 -99.200 -91.000 PHE 13 1.000 -5.635 -5.702 -0.497 -99.200 -91.000 HIS 15 0.900 -10.302 4.195 -2.995 -99.200 -91.000 PHE 20 1.000 -16.031 -4.486 -5.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA17 LYS 1 HA -0.01 -0.03 0.15 -0.75 4.32 3.67 1f0gA17 LYS 1 HB2 -0.05 0.01 -0.08 -0.04 1.87 1.70 1f0gA17 LYS 1 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.68 1f0gA17 LYS 1 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 1f0gA17 LYS 1 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 1f0gA17 LYS 1 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1f0gA17 LYS 1 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1f0gA17 LYS 1 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 1f0gA17 LYS 1 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1f0gA17 LEU 2 H -0.01 0.11 0.06 -0.55 8.37 7.98 1f0gA17 LEU 2 HA 0.03 0.01 0.41 -0.75 4.35 4.03 1f0gA17 LEU 2 HB2 0.04 0.03 0.20 -0.04 1.64 1.86 1f0gA17 LEU 2 HB3 0.10 -0.01 0.17 -0.04 1.64 1.86 1f0gA17 LEU 2 HG 0.05 -0.02 0.06 -0.04 1.64 1.70 1f0gA17 LEU 2 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 1f0gA17 LEU 2 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 1f0gA17 LYS 3 H 0.01 0.25 0.32 -0.55 8.42 8.45 1f0gA17 LYS 3 HA -0.08 0.18 0.79 -0.75 4.32 4.46 1f0gA17 LYS 3 HB2 -0.03 0.23 0.06 -0.04 1.87 2.08 1f0gA17 LYS 3 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.84 1f0gA17 LYS 3 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.49 1f0gA17 LYS 3 HG3 -0.02 -0.10 0.21 -0.04 1.46 1.51 1f0gA17 LYS 3 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.57 1f0gA17 LYS 3 HD3 -0.07 0.08 -0.05 -0.04 1.68 1.60 1f0gA17 LYS 3 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.94 1f0gA17 LYS 3 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 1f0gA17 LEU 4 H 0.10 0.14 -0.27 -0.55 8.37 7.80 1f0gA17 LEU 4 HA 0.07 0.14 0.56 -0.75 4.35 4.37 1f0gA17 LEU 4 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 1f0gA17 LEU 4 HB3 0.07 0.05 -0.01 -0.04 1.64 1.70 1f0gA17 LEU 4 HG 0.04 -0.05 0.10 -0.04 1.64 1.69 1f0gA17 LEU 4 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1f0gA17 LEU 4 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1f0gA17 PHE 5 H 0.32 0.18 -0.73 -0.55 8.34 7.55 1f0gA17 PHE 5 HA -0.01 0.05 0.25 -0.75 4.62 4.16 1f0gA17 PHE 5 HB2 -0.00 0.03 0.01 -0.04 3.15 3.15 1f0gA17 PHE 5 HB3 -0.01 0.03 -0.08 -0.04 3.06 2.97 1f0gA17 PHE 5 HD2 -0.01 -0.06 -0.04 -0.04 7.28 7.12 1f0gA17 PHE 5 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1f0gA17 PHE 5 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 1f0gA17 LYS 6 H 0.14 0.09 -0.79 -0.55 8.42 7.30 1f0gA17 LYS 6 HA 0.06 0.07 0.42 -0.75 4.32 4.11 1f0gA17 LYS 6 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 1f0gA17 LYS 6 HB3 0.04 0.01 0.02 -0.04 1.79 1.83 1f0gA17 LYS 6 HG2 0.09 -0.08 -0.03 -0.04 1.46 1.40 1f0gA17 LYS 6 HG3 0.05 0.11 0.06 -0.04 1.46 1.64 1f0gA17 LYS 6 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 1f0gA17 LYS 6 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 1f0gA17 LYS 6 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1f0gA17 LYS 6 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1f0gA17 LYS 7 H 0.04 0.25 -0.03 -0.55 8.42 8.13 1f0gA17 LYS 7 HA 0.01 0.03 0.57 -0.75 4.32 4.18 1f0gA17 LYS 7 HB2 0.02 -0.02 0.13 -0.04 1.87 1.95 1f0gA17 LYS 7 HB3 0.02 0.06 0.12 -0.04 1.79 1.94 1f0gA17 LYS 7 HG2 0.01 0.02 0.14 -0.04 1.46 1.58 1f0gA17 LYS 7 HG3 0.01 -0.03 0.10 -0.04 1.46 1.49 1f0gA17 LYS 7 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1f0gA17 LYS 7 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1f0gA17 LYS 7 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 1f0gA17 LYS 7 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1f0gA17 ILE 8 H -0.03 0.39 -0.86 -0.55 8.25 7.20 1f0gA17 ILE 8 HA -0.06 0.08 0.36 -0.75 4.18 3.80 1f0gA17 ILE 8 HB -0.13 0.05 0.07 -0.04 1.89 1.84 1f0gA17 ILE 8 HG12 -0.17 -0.03 -0.07 -0.04 1.49 1.17 1f0gA17 ILE 8 HG13 -0.11 0.03 0.01 -0.04 1.21 1.10 1f0gA17 ILE 8 HG23 -0.18 -0.01 0.02 -0.04 0.93 0.71 1f0gA17 ILE 8 HD13 -0.79 0.01 0.06 -0.04 0.88 0.11 1f0gA17 GLY 9 H -0.03 0.01 -0.55 -0.55 8.43 7.32 1f0gA17 GLY 9 HA2 -0.02 0.03 0.26 -0.51 4.01 3.78 1f0gA17 GLY 9 HA3 -0.04 0.30 0.88 -0.51 4.01 4.64 1f0gA17 ILE 10 H -0.03 0.16 0.07 -0.55 8.25 7.90 1f0gA17 ILE 10 HA -0.02 0.11 0.46 -0.75 4.18 3.97 1f0gA17 ILE 10 HB -0.01 0.15 0.20 -0.04 1.89 2.20 1f0gA17 ILE 10 HG12 -0.09 0.03 0.06 -0.04 1.49 1.45 1f0gA17 ILE 10 HG13 -0.13 0.00 -0.00 -0.04 1.21 1.04 1f0gA17 ILE 10 HG23 0.06 -0.01 0.07 -0.04 0.93 1.00 1f0gA17 ILE 10 HD13 -0.09 -0.00 0.03 -0.04 0.88 0.78 1f0gA17 GLY 11 H 0.03 0.04 -0.62 -0.55 8.43 7.33 1f0gA17 GLY 11 HA2 0.07 0.11 0.47 -0.51 4.01 4.15 1f0gA17 GLY 11 HA3 0.05 0.08 0.26 -0.51 4.01 3.88 1f0gA17 LYS 12 H 0.06 0.38 -0.38 -0.55 8.42 7.94 1f0gA17 LYS 12 HA 0.07 0.13 0.55 -0.75 4.32 4.32 1f0gA17 LYS 12 HB2 0.03 0.13 0.14 -0.04 1.87 2.12 1f0gA17 LYS 12 HB3 0.06 0.03 -0.02 -0.04 1.79 1.82 1f0gA17 LYS 12 HG2 -0.03 -0.02 0.08 -0.04 1.46 1.44 1f0gA17 LYS 12 HG3 -0.03 0.00 0.00 -0.04 1.46 1.39 1f0gA17 LYS 12 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1f0gA17 LYS 12 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1f0gA17 LYS 12 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1f0gA17 LYS 12 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1f0gA17 PHE 13 H 0.23 0.26 -0.35 -0.55 8.34 7.93 1f0gA17 PHE 13 HA 0.03 0.09 0.46 -0.75 4.62 4.44 1f0gA17 PHE 13 HB2 0.01 -0.00 0.19 -0.04 3.15 3.31 1f0gA17 PHE 13 HB3 0.02 0.06 0.12 -0.04 3.06 3.22 1f0gA17 PHE 13 HD2 0.01 -0.00 0.01 -0.04 7.28 7.26 1f0gA17 PHE 13 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1f0gA17 PHE 13 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1f0gA17 LEU 14 H 0.17 0.27 -0.15 -0.55 8.37 8.11 1f0gA17 LEU 14 HA -0.03 0.05 0.32 -0.75 4.35 3.94 1f0gA17 LEU 14 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 1f0gA17 LEU 14 HB3 0.08 0.14 0.05 -0.04 1.64 1.88 1f0gA17 LEU 14 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1f0gA17 LEU 14 HD13 0.02 0.01 -0.27 -0.04 0.93 0.64 1f0gA17 LEU 14 HD23 -0.02 -0.00 0.10 -0.04 0.89 0.93 1f0gA17 HIS 15 H 0.16 0.09 -0.97 -0.55 8.41 7.15 1f0gA17 HIS 15 HA 0.00 0.11 0.55 -0.75 4.63 4.54 1f0gA17 HIS 15 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 1f0gA17 HIS 15 HB3 0.02 0.13 0.05 -0.04 3.20 3.36 1f0gA17 HIS 15 HD2 0.03 -0.00 -0.20 -0.04 6.97 6.75 1f0gA17 HIS 15 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 1f0gA17 SER 16 H 0.10 0.49 0.03 -0.55 8.46 8.55 1f0gA17 SER 16 HA 0.10 0.03 0.32 -0.75 4.49 4.18 1f0gA17 SER 16 HB2 0.07 -0.02 0.13 -0.04 3.95 4.08 1f0gA17 SER 16 HB3 -0.04 0.10 0.34 -0.04 3.93 4.29 1f0gA17 ALA 17 H -0.12 0.39 -0.49 -0.55 8.40 7.64 1f0gA17 ALA 17 HA -0.05 0.07 0.58 -0.75 4.34 4.18 1f0gA17 ALA 17 HB3 -0.15 0.03 0.02 -0.04 1.41 1.26 1f0gA17 LYS 18 H -0.08 0.21 -0.38 -0.55 8.42 7.62 1f0gA17 LYS 18 HA -0.09 0.07 0.60 -0.75 4.32 4.14 1f0gA17 LYS 18 HB2 -0.18 0.26 0.31 -0.04 1.87 2.21 1f0gA17 LYS 18 HB3 -0.44 -0.02 0.08 -0.04 1.79 1.36 1f0gA17 LYS 18 HG2 -0.13 -0.01 0.16 -0.04 1.46 1.44 1f0gA17 LYS 18 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.36 1f0gA17 LYS 18 HD2 -0.20 -0.00 0.00 -0.04 1.69 1.45 1f0gA17 LYS 18 HD3 -0.25 -0.02 0.02 -0.04 1.68 1.39 1f0gA17 LYS 18 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.86 1f0gA17 LYS 18 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 1f0gA17 LYS 19 H 0.02 0.26 -0.36 -0.55 8.42 7.77 1f0gA17 LYS 19 HA 0.03 0.14 0.72 -0.75 4.32 4.45 1f0gA17 LYS 19 HB2 0.07 -0.03 -0.23 -0.04 1.87 1.64 1f0gA17 LYS 19 HB3 0.23 -0.01 -0.09 -0.04 1.79 1.88 1f0gA17 LYS 19 HG2 0.15 -0.02 0.13 -0.04 1.46 1.68 1f0gA17 LYS 19 HG3 0.09 0.03 0.06 -0.04 1.46 1.60 1f0gA17 LYS 19 HD2 0.37 -0.02 -0.05 -0.04 1.69 1.95 1f0gA17 LYS 19 HD3 0.17 -0.02 -0.02 -0.04 1.68 1.77 1f0gA17 LYS 19 HE2 0.10 -0.02 0.01 -0.04 2.99 3.04 1f0gA17 LYS 19 HE3 0.11 0.02 0.01 -0.04 2.99 3.09 1f0gA17 PHE 20 H 0.09 0.04 -0.22 -0.55 8.34 7.69 1f0gA17 PHE 20 HA -0.01 0.06 0.37 -0.75 4.62 4.28 1f0gA17 PHE 20 HB2 0.01 -0.09 -0.43 -0.04 3.15 2.60 1f0gA17 PHE 20 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 1f0gA17 PHE 20 HD2 0.01 0.10 0.07 -0.04 7.28 7.41 1f0gA17 PHE 20 HE2 0.01 -0.03 0.03 -0.04 7.38 7.34 1f0gA17 PHE 20 HZ 0.01 -0.04 0.02 -0.04 7.32 7.27