============================================================================= 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 6.424 3.397 0.605 -99.200 -91.000 PHE 13 1.000 -4.706 1.251 4.034 -99.200 -91.000 HIS 15 0.900 -7.906 -4.225 -5.184 -99.200 -91.000 PHE 20 1.000 -16.368 1.831 -1.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA2 LYS 1 HA -0.01 -0.11 0.20 -0.75 4.32 3.64 1f0gA2 LYS 1 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1f0gA2 LYS 1 HB3 -0.01 0.01 0.16 -0.04 1.79 1.90 1f0gA2 LYS 1 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.29 1f0gA2 LYS 1 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1f0gA2 LYS 1 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 1f0gA2 LYS 1 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1f0gA2 LYS 1 HE2 -0.12 -0.03 -0.11 -0.04 2.99 2.70 1f0gA2 LYS 1 HE3 -0.06 -0.02 -0.23 -0.04 2.99 2.64 1f0gA2 LEU 2 H -0.02 0.06 0.03 -0.55 8.37 7.89 1f0gA2 LEU 2 HA -0.04 -0.06 0.40 -0.75 4.35 3.90 1f0gA2 LEU 2 HB2 -0.08 -0.03 -0.44 -0.04 1.64 1.05 1f0gA2 LEU 2 HB3 -0.14 0.13 0.22 -0.04 1.64 1.81 1f0gA2 LEU 2 HG -0.06 -0.06 0.06 -0.04 1.64 1.54 1f0gA2 LEU 2 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 1f0gA2 LEU 2 HD23 -0.16 -0.04 -0.08 -0.04 0.89 0.56 1f0gA2 LYS 3 H -0.01 0.14 0.05 -0.55 8.42 8.04 1f0gA2 LYS 3 HA 0.04 0.27 0.86 -0.75 4.32 4.73 1f0gA2 LYS 3 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 1f0gA2 LYS 3 HB3 0.03 0.03 0.16 -0.04 1.79 1.96 1f0gA2 LYS 3 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 1f0gA2 LYS 3 HG3 0.01 -0.06 -0.66 -0.04 1.46 0.71 1f0gA2 LYS 3 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1f0gA2 LYS 3 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1f0gA2 LYS 3 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1f0gA2 LYS 3 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1f0gA2 LEU 4 H -0.03 0.24 -0.25 -0.55 8.37 7.78 1f0gA2 LEU 4 HA 0.04 0.24 0.87 -0.75 4.35 4.74 1f0gA2 LEU 4 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 1f0gA2 LEU 4 HB3 -0.00 0.02 0.13 -0.04 1.64 1.74 1f0gA2 LEU 4 HG 0.01 0.13 -0.18 -0.04 1.64 1.56 1f0gA2 LEU 4 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1f0gA2 LEU 4 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1f0gA2 PHE 5 H 0.14 0.23 -0.18 -0.55 8.34 7.98 1f0gA2 PHE 5 HA -0.00 0.11 0.36 -0.75 4.62 4.34 1f0gA2 PHE 5 HB2 -0.00 0.06 0.10 -0.04 3.15 3.27 1f0gA2 PHE 5 HB3 -0.00 0.03 -0.07 -0.04 3.06 2.98 1f0gA2 PHE 5 HD2 -0.01 -0.01 0.10 -0.04 7.28 7.32 1f0gA2 PHE 5 HE2 -0.02 0.02 0.02 -0.04 7.38 7.36 1f0gA2 PHE 5 HZ -0.02 0.02 0.01 -0.04 7.32 7.28 1f0gA2 LYS 6 H 0.15 0.13 -0.46 -0.55 8.42 7.69 1f0gA2 LYS 6 HA 0.09 0.10 0.29 -0.75 4.32 4.05 1f0gA2 LYS 6 HB2 0.07 0.06 0.02 -0.04 1.87 1.97 1f0gA2 LYS 6 HB3 0.07 0.02 0.00 -0.04 1.79 1.85 1f0gA2 LYS 6 HG2 0.06 0.04 -0.19 -0.04 1.46 1.32 1f0gA2 LYS 6 HG3 0.07 -0.11 -0.05 -0.04 1.46 1.33 1f0gA2 LYS 6 HD2 0.05 0.03 0.00 -0.04 1.69 1.74 1f0gA2 LYS 6 HD3 0.06 -0.01 0.05 -0.04 1.68 1.74 1f0gA2 LYS 6 HE2 0.02 0.03 -0.01 -0.04 2.99 3.00 1f0gA2 LYS 6 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.97 1f0gA2 LYS 7 H 0.09 0.30 -0.42 -0.55 8.42 7.83 1f0gA2 LYS 7 HA 0.05 0.10 0.51 -0.75 4.32 4.24 1f0gA2 LYS 7 HB2 0.04 0.00 0.14 -0.04 1.87 2.02 1f0gA2 LYS 7 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1f0gA2 LYS 7 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.37 1f0gA2 LYS 7 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1f0gA2 LYS 7 HD2 0.02 0.01 0.07 -0.04 1.69 1.76 1f0gA2 LYS 7 HD3 0.04 0.01 0.07 -0.04 1.68 1.75 1f0gA2 LYS 7 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1f0gA2 LYS 7 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 1f0gA2 ILE 8 H 0.11 0.21 -0.66 -0.55 8.25 7.37 1f0gA2 ILE 8 HA 0.05 0.16 0.62 -0.75 4.18 4.25 1f0gA2 ILE 8 HB 0.21 0.08 0.11 -0.04 1.89 2.25 1f0gA2 ILE 8 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1f0gA2 ILE 8 HG13 0.10 0.11 0.03 -0.04 1.21 1.41 1f0gA2 ILE 8 HG23 0.09 -0.00 0.05 -0.04 0.93 1.03 1f0gA2 ILE 8 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 1f0gA2 GLY 9 H 0.08 0.11 -0.21 -0.55 8.43 7.87 1f0gA2 GLY 9 HA2 0.06 0.05 0.28 -0.51 4.01 3.88 1f0gA2 GLY 9 HA3 0.06 0.23 0.70 -0.51 4.01 4.49 1f0gA2 ILE 10 H 0.07 0.18 0.07 -0.55 8.25 8.02 1f0gA2 ILE 10 HA 0.14 0.12 0.67 -0.75 4.18 4.35 1f0gA2 ILE 10 HB -0.02 0.10 0.15 -0.04 1.89 2.07 1f0gA2 ILE 10 HG12 -0.23 0.04 0.00 -0.04 1.49 1.26 1f0gA2 ILE 10 HG13 -0.06 -0.02 -0.16 -0.04 1.21 0.93 1f0gA2 ILE 10 HG23 -0.16 -0.02 0.11 -0.04 0.93 0.81 1f0gA2 ILE 10 HD13 0.02 0.06 0.01 -0.04 0.88 0.93 1f0gA2 GLY 11 H 0.11 0.34 -0.62 -0.55 8.43 7.71 1f0gA2 GLY 11 HA2 0.10 0.12 0.71 -0.51 4.01 4.43 1f0gA2 GLY 11 HA3 0.10 0.14 0.30 -0.51 4.01 4.04 1f0gA2 LYS 12 H 0.16 0.18 -0.02 -0.55 8.42 8.19 1f0gA2 LYS 12 HA 0.06 0.18 0.60 -0.75 4.32 4.40 1f0gA2 LYS 12 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 1f0gA2 LYS 12 HB3 0.05 0.03 0.11 -0.04 1.79 1.94 1f0gA2 LYS 12 HG2 -0.15 -0.06 0.01 -0.04 1.46 1.21 1f0gA2 LYS 12 HG3 -0.11 0.05 0.03 -0.04 1.46 1.39 1f0gA2 LYS 12 HD2 -0.19 -0.00 -0.04 -0.04 1.69 1.42 1f0gA2 LYS 12 HD3 -0.34 0.01 -0.08 -0.04 1.68 1.23 1f0gA2 LYS 12 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.82 1f0gA2 LYS 12 HE3 -0.09 0.00 -0.00 -0.04 2.99 2.86 1f0gA2 PHE 13 H 0.36 0.08 -0.22 -0.55 8.34 8.00 1f0gA2 PHE 13 HA 0.01 0.14 0.43 -0.75 4.62 4.45 1f0gA2 PHE 13 HB2 -0.01 0.00 0.10 -0.04 3.15 3.20 1f0gA2 PHE 13 HB3 -0.02 0.08 -0.04 -0.04 3.06 3.04 1f0gA2 PHE 13 HD2 -0.01 -0.04 0.03 -0.04 7.28 7.21 1f0gA2 PHE 13 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1f0gA2 PHE 13 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 1f0gA2 LEU 14 H 0.18 0.20 -0.30 -0.55 8.37 7.90 1f0gA2 LEU 14 HA 0.08 0.11 0.41 -0.75 4.35 4.19 1f0gA2 LEU 14 HB2 0.09 0.07 0.12 -0.04 1.64 1.87 1f0gA2 LEU 14 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 1f0gA2 LEU 14 HG 0.04 0.02 0.03 -0.04 1.64 1.69 1f0gA2 LEU 14 HD13 0.04 -0.04 0.01 -0.04 0.93 0.90 1f0gA2 LEU 14 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1f0gA2 HIS 15 H 0.17 0.06 -0.77 -0.55 8.41 7.32 1f0gA2 HIS 15 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1f0gA2 HIS 15 HB2 0.02 0.31 0.23 -0.04 3.26 3.78 1f0gA2 HIS 15 HB3 -0.00 0.07 0.12 -0.04 3.20 3.34 1f0gA2 HIS 15 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1f0gA2 HIS 15 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1f0gA2 SER 16 H 0.08 0.60 -0.07 -0.55 8.46 8.52 1f0gA2 SER 16 HA 0.09 0.07 0.35 -0.75 4.49 4.24 1f0gA2 SER 16 HB2 -0.13 0.03 0.13 -0.04 3.95 3.93 1f0gA2 SER 16 HB3 -0.12 0.04 0.12 -0.04 3.93 3.92 1f0gA2 ALA 17 H 0.08 0.05 -1.08 -0.55 8.40 6.91 1f0gA2 ALA 17 HA 0.09 0.12 0.78 -0.75 4.34 4.58 1f0gA2 ALA 17 HB3 0.06 0.06 0.04 -0.04 1.41 1.54 1f0gA2 LYS 18 H 0.05 0.30 -0.09 -0.55 8.42 8.12 1f0gA2 LYS 18 HA 0.01 0.08 0.52 -0.75 4.32 4.17 1f0gA2 LYS 18 HB2 -0.03 0.28 0.27 -0.04 1.87 2.35 1f0gA2 LYS 18 HB3 -0.07 -0.00 0.07 -0.04 1.79 1.74 1f0gA2 LYS 18 HG2 -0.03 -0.01 0.13 -0.04 1.46 1.52 1f0gA2 LYS 18 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1f0gA2 LYS 18 HD2 -0.09 0.00 0.04 -0.04 1.69 1.60 1f0gA2 LYS 18 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1f0gA2 LYS 18 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1f0gA2 LYS 18 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1f0gA2 LYS 19 H 0.10 -0.00 -0.74 -0.55 8.42 7.23 1f0gA2 LYS 19 HA 0.03 0.17 0.75 -0.75 4.32 4.52 1f0gA2 LYS 19 HB2 0.18 0.15 -0.08 -0.04 1.87 2.07 1f0gA2 LYS 19 HB3 0.19 -0.03 -0.05 -0.04 1.79 1.86 1f0gA2 LYS 19 HG2 0.06 -0.01 0.11 -0.04 1.46 1.57 1f0gA2 LYS 19 HG3 0.07 0.03 -0.02 -0.04 1.46 1.50 1f0gA2 LYS 19 HD2 0.24 -0.03 -0.03 -0.04 1.69 1.83 1f0gA2 LYS 19 HD3 0.17 -0.01 -0.04 -0.04 1.68 1.76 1f0gA2 LYS 19 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 1f0gA2 LYS 19 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 1f0gA2 PHE 20 H 0.14 0.07 -0.44 -0.55 8.34 7.55 1f0gA2 PHE 20 HA 0.00 0.11 0.42 -0.75 4.62 4.40 1f0gA2 PHE 20 HB2 0.00 -0.08 -0.39 -0.04 3.15 2.64 1f0gA2 PHE 20 HB3 -0.01 0.12 0.13 -0.04 3.06 3.26 1f0gA2 PHE 20 HD2 -0.01 -0.00 -0.00 -0.04 7.28 7.23 1f0gA2 PHE 20 HE2 -0.01 -0.03 0.02 -0.04 7.38 7.31 1f0gA2 PHE 20 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25