============================================================================= 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 -11.537 -1.978 -0.529 -99.200 -91.000 PHE 13 1.000 2.348 -4.502 1.511 -99.200 -91.000 HIS 15 0.900 6.547 3.799 -4.968 -99.200 -91.000 PHE 20 1.000 12.341 3.645 4.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA19 LYS 1 HA -0.10 -0.12 0.21 -0.75 4.32 3.55 1f0gA19 LYS 1 HB2 0.32 0.00 0.04 -0.04 1.87 2.20 1f0gA19 LYS 1 HB3 0.09 -0.04 -0.03 -0.04 1.79 1.77 1f0gA19 LYS 1 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1f0gA19 LYS 1 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 1f0gA19 LYS 1 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1f0gA19 LYS 1 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1f0gA19 LYS 1 HE2 0.10 0.01 0.01 -0.04 2.99 3.06 1f0gA19 LYS 1 HE3 0.17 -0.00 -0.00 -0.04 2.99 3.11 1f0gA19 LEU 2 H -0.05 0.05 0.04 -0.55 8.37 7.87 1f0gA19 LEU 2 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1f0gA19 LEU 2 HB2 0.18 0.33 -0.44 -0.04 1.64 1.66 1f0gA19 LEU 2 HB3 0.10 -0.19 0.00 -0.04 1.64 1.51 1f0gA19 LEU 2 HG 0.04 -0.01 0.04 -0.04 1.64 1.67 1f0gA19 LEU 2 HD13 0.07 0.00 -0.14 -0.04 0.93 0.82 1f0gA19 LEU 2 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 1f0gA19 LYS 3 H -0.00 0.14 0.14 -0.55 8.42 8.15 1f0gA19 LYS 3 HA -0.06 0.22 0.60 -0.75 4.32 4.33 1f0gA19 LYS 3 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 1f0gA19 LYS 3 HB3 -0.00 0.03 0.11 -0.04 1.79 1.88 1f0gA19 LYS 3 HG2 -0.04 0.06 0.02 -0.04 1.46 1.45 1f0gA19 LYS 3 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1f0gA19 LYS 3 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1f0gA19 LYS 3 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1f0gA19 LYS 3 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 1f0gA19 LYS 3 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1f0gA19 LEU 4 H 0.07 0.07 -0.26 -0.55 8.37 7.71 1f0gA19 LEU 4 HA 0.07 0.15 0.60 -0.75 4.35 4.41 1f0gA19 LEU 4 HB2 0.08 0.05 0.01 -0.04 1.64 1.74 1f0gA19 LEU 4 HB3 0.06 -0.01 0.12 -0.04 1.64 1.78 1f0gA19 LEU 4 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1f0gA19 LEU 4 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 1f0gA19 LEU 4 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1f0gA19 PHE 5 H 0.24 0.28 -0.75 -0.55 8.34 7.56 1f0gA19 PHE 5 HA -0.00 0.07 0.23 -0.75 4.62 4.17 1f0gA19 PHE 5 HB2 -0.00 0.05 0.04 -0.04 3.15 3.20 1f0gA19 PHE 5 HB3 -0.01 -0.03 -0.09 -0.04 3.06 2.89 1f0gA19 PHE 5 HD2 -0.00 -0.13 0.01 -0.04 7.28 7.12 1f0gA19 PHE 5 HE2 -0.00 -0.10 0.03 -0.04 7.38 7.27 1f0gA19 PHE 5 HZ -0.00 -0.07 0.03 -0.04 7.32 7.24 1f0gA19 LYS 6 H 0.13 0.07 -0.81 -0.55 8.42 7.25 1f0gA19 LYS 6 HA 0.03 0.06 0.41 -0.75 4.32 4.07 1f0gA19 LYS 6 HB2 0.05 -0.03 0.06 -0.04 1.87 1.92 1f0gA19 LYS 6 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 1f0gA19 LYS 6 HG2 0.03 0.01 0.02 -0.04 1.46 1.49 1f0gA19 LYS 6 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.46 1f0gA19 LYS 6 HD2 0.07 0.03 0.06 -0.04 1.69 1.80 1f0gA19 LYS 6 HD3 0.04 -0.00 0.04 -0.04 1.68 1.71 1f0gA19 LYS 6 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 1f0gA19 LYS 6 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1f0gA19 LYS 7 H 0.05 0.42 -0.08 -0.55 8.42 8.25 1f0gA19 LYS 7 HA 0.01 0.06 0.53 -0.75 4.32 4.17 1f0gA19 LYS 7 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 1f0gA19 LYS 7 HB3 0.03 0.02 0.11 -0.04 1.79 1.92 1f0gA19 LYS 7 HG2 0.03 -0.00 0.06 -0.04 1.46 1.50 1f0gA19 LYS 7 HG3 0.02 -0.03 0.13 -0.04 1.46 1.54 1f0gA19 LYS 7 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1f0gA19 LYS 7 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1f0gA19 LYS 7 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1f0gA19 LYS 7 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1f0gA19 ILE 8 H -0.04 0.36 -0.83 -0.55 8.25 7.19 1f0gA19 ILE 8 HA -0.03 0.08 0.82 -0.75 4.18 4.30 1f0gA19 ILE 8 HB -0.26 0.15 -0.01 -0.04 1.89 1.74 1f0gA19 ILE 8 HG12 0.02 0.04 -0.54 -0.04 1.49 0.97 1f0gA19 ILE 8 HG13 0.03 0.18 -0.38 -0.04 1.21 1.00 1f0gA19 ILE 8 HG23 -0.11 -0.02 0.04 -0.04 0.93 0.80 1f0gA19 ILE 8 HD13 0.10 -0.03 -0.26 -0.04 0.88 0.65 1f0gA19 GLY 9 H -0.07 0.20 0.02 -0.55 8.43 8.04 1f0gA19 GLY 9 HA2 -0.15 0.08 0.40 -0.51 4.01 3.83 1f0gA19 GLY 9 HA3 -0.09 0.01 0.40 -0.51 4.01 3.83 1f0gA19 ILE 10 H -0.05 0.15 -0.10 -0.55 8.25 7.70 1f0gA19 ILE 10 HA -0.11 0.19 0.77 -0.75 4.18 4.28 1f0gA19 ILE 10 HB -0.03 0.02 0.13 -0.04 1.89 1.97 1f0gA19 ILE 10 HG12 -0.14 0.02 -0.07 -0.04 1.49 1.27 1f0gA19 ILE 10 HG13 -0.22 0.34 -0.57 -0.04 1.21 0.72 1f0gA19 ILE 10 HG23 0.03 -0.02 0.05 -0.04 0.93 0.96 1f0gA19 ILE 10 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.67 1f0gA19 GLY 11 H 0.02 0.25 -0.21 -0.55 8.43 7.95 1f0gA19 GLY 11 HA2 0.05 0.24 0.83 -0.51 4.01 4.62 1f0gA19 GLY 11 HA3 0.05 0.15 0.25 -0.51 4.01 3.94 1f0gA19 LYS 12 H 0.11 0.14 0.06 -0.55 8.42 8.18 1f0gA19 LYS 12 HA 0.16 0.17 0.57 -0.75 4.32 4.46 1f0gA19 LYS 12 HB2 0.09 0.07 0.07 -0.04 1.87 2.06 1f0gA19 LYS 12 HB3 0.14 0.04 0.10 -0.04 1.79 2.03 1f0gA19 LYS 12 HG2 0.08 0.06 -0.01 -0.04 1.46 1.54 1f0gA19 LYS 12 HG3 0.09 -0.02 -0.19 -0.04 1.46 1.30 1f0gA19 LYS 12 HD2 0.01 -0.09 0.11 -0.04 1.69 1.67 1f0gA19 LYS 12 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 1f0gA19 LYS 12 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1f0gA19 LYS 12 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1f0gA19 PHE 13 H 0.30 0.03 -0.39 -0.55 8.34 7.73 1f0gA19 PHE 13 HA 0.03 0.15 0.47 -0.75 4.62 4.51 1f0gA19 PHE 13 HB2 0.00 -0.09 0.04 -0.04 3.15 3.06 1f0gA19 PHE 13 HB3 0.01 0.09 -0.09 -0.04 3.06 3.02 1f0gA19 PHE 13 HD2 -0.00 -0.06 -0.06 -0.04 7.28 7.12 1f0gA19 PHE 13 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1f0gA19 PHE 13 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 1f0gA19 LEU 14 H 0.18 0.15 -0.39 -0.55 8.37 7.76 1f0gA19 LEU 14 HA 0.08 0.10 0.37 -0.75 4.35 4.14 1f0gA19 LEU 14 HB2 0.08 0.08 0.09 -0.04 1.64 1.85 1f0gA19 LEU 14 HB3 0.03 0.05 -0.06 -0.04 1.64 1.63 1f0gA19 LEU 14 HG 0.03 0.02 0.04 -0.04 1.64 1.69 1f0gA19 LEU 14 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1f0gA19 LEU 14 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 1f0gA19 HIS 15 H 0.17 0.06 -0.80 -0.55 8.41 7.30 1f0gA19 HIS 15 HA 0.02 0.13 0.55 -0.75 4.63 4.58 1f0gA19 HIS 15 HB2 0.03 0.09 0.10 -0.04 3.26 3.45 1f0gA19 HIS 15 HB3 0.03 0.10 0.05 -0.04 3.20 3.34 1f0gA19 HIS 15 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 1f0gA19 HIS 15 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.68 1f0gA19 SER 16 H 0.08 0.43 -0.08 -0.55 8.46 8.34 1f0gA19 SER 16 HA 0.05 0.05 0.32 -0.75 4.49 4.15 1f0gA19 SER 16 HB2 -0.13 -0.01 0.08 -0.04 3.95 3.85 1f0gA19 SER 16 HB3 -0.10 0.07 0.17 -0.04 3.93 4.03 1f0gA19 ALA 17 H 0.05 0.17 -0.83 -0.55 8.40 7.24 1f0gA19 ALA 17 HA 0.04 0.13 0.72 -0.75 4.34 4.47 1f0gA19 ALA 17 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1f0gA19 LYS 18 H 0.09 0.23 -0.30 -0.55 8.42 7.89 1f0gA19 LYS 18 HA 0.03 0.09 0.59 -0.75 4.32 4.27 1f0gA19 LYS 18 HB2 0.03 0.20 0.30 -0.04 1.87 2.36 1f0gA19 LYS 18 HB3 0.04 -0.02 0.06 -0.04 1.79 1.82 1f0gA19 LYS 18 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1f0gA19 LYS 18 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1f0gA19 LYS 18 HD2 -0.00 0.01 0.20 -0.04 1.69 1.86 1f0gA19 LYS 18 HD3 0.00 0.02 0.12 -0.04 1.68 1.78 1f0gA19 LYS 18 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 1f0gA19 LYS 18 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1f0gA19 LYS 19 H 0.10 0.10 -0.53 -0.55 8.42 7.53 1f0gA19 LYS 19 HA -0.04 0.16 0.73 -0.75 4.32 4.42 1f0gA19 LYS 19 HB2 0.13 0.01 -0.21 -0.04 1.87 1.75 1f0gA19 LYS 19 HB3 0.02 0.00 -0.07 -0.04 1.79 1.70 1f0gA19 LYS 19 HG2 -0.15 -0.02 0.10 -0.04 1.46 1.35 1f0gA19 LYS 19 HG3 -0.03 0.04 0.09 -0.04 1.46 1.51 1f0gA19 LYS 19 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.69 1f0gA19 LYS 19 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 1f0gA19 LYS 19 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1f0gA19 LYS 19 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 1f0gA19 PHE 20 H 0.10 0.05 -0.34 -0.55 8.34 7.60 1f0gA19 PHE 20 HA -0.02 0.09 0.34 -0.75 4.62 4.28 1f0gA19 PHE 20 HB2 -0.03 -0.04 -0.38 -0.04 3.15 2.65 1f0gA19 PHE 20 HB3 -0.04 -0.00 0.09 -0.04 3.06 3.07 1f0gA19 PHE 20 HD2 -0.03 -0.04 0.01 -0.04 7.28 7.18 1f0gA19 PHE 20 HE2 -0.02 -0.04 0.02 -0.04 7.38 7.29 1f0gA19 PHE 20 HZ -0.02 -0.04 0.02 -0.04 7.32 7.24