============================================================================= 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 -9.324 5.503 1.353 -99.200 -91.000 PHE 13 1.000 3.510 -0.575 -6.793 -99.200 -91.000 HIS 15 0.900 7.257 -2.614 3.478 -99.200 -91.000 PHE 20 1.000 14.326 -5.021 -3.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA10 LYS 1 HA 0.01 -0.08 0.21 -0.75 4.32 3.71 1f0gA10 LYS 1 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1f0gA10 LYS 1 HB3 0.01 -0.01 -0.12 -0.04 1.79 1.63 1f0gA10 LYS 1 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1f0gA10 LYS 1 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1f0gA10 LYS 1 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1f0gA10 LYS 1 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1f0gA10 LYS 1 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1f0gA10 LYS 1 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1f0gA10 LEU 2 H 0.02 0.14 0.11 -0.55 8.37 8.10 1f0gA10 LEU 2 HA 0.01 0.20 0.92 -0.75 4.35 4.72 1f0gA10 LEU 2 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1f0gA10 LEU 2 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1f0gA10 LEU 2 HG 0.01 0.16 -0.60 -0.04 1.64 1.16 1f0gA10 LEU 2 HD13 0.00 0.01 -0.04 -0.04 0.93 0.85 1f0gA10 LEU 2 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1f0gA10 LYS 3 H 0.03 0.22 0.01 -0.55 8.42 8.12 1f0gA10 LYS 3 HA 0.10 0.15 0.75 -0.75 4.32 4.56 1f0gA10 LYS 3 HB2 0.04 0.05 -0.12 -0.04 1.87 1.80 1f0gA10 LYS 3 HB3 0.06 -0.04 0.21 -0.04 1.79 1.98 1f0gA10 LYS 3 HG2 0.09 0.17 0.14 -0.04 1.46 1.81 1f0gA10 LYS 3 HG3 0.04 0.03 -0.11 -0.04 1.46 1.39 1f0gA10 LYS 3 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1f0gA10 LYS 3 HD3 0.12 -0.07 0.04 -0.04 1.68 1.72 1f0gA10 LYS 3 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1f0gA10 LYS 3 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1f0gA10 LEU 4 H 0.02 0.26 -0.01 -0.55 8.37 8.08 1f0gA10 LEU 4 HA 0.03 0.17 0.69 -0.75 4.35 4.48 1f0gA10 LEU 4 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 1f0gA10 LEU 4 HB3 -0.03 0.07 0.09 -0.04 1.64 1.74 1f0gA10 LEU 4 HG 0.00 -0.17 -0.14 -0.04 1.64 1.30 1f0gA10 LEU 4 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 1f0gA10 LEU 4 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 1f0gA10 PHE 5 H 0.19 0.12 -0.50 -0.55 8.34 7.60 1f0gA10 PHE 5 HA -0.01 0.08 0.31 -0.75 4.62 4.25 1f0gA10 PHE 5 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 1f0gA10 PHE 5 HB3 -0.00 0.06 -0.09 -0.04 3.06 2.98 1f0gA10 PHE 5 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 1f0gA10 PHE 5 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 1f0gA10 PHE 5 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 1f0gA10 LYS 6 H 0.13 0.10 -0.54 -0.55 8.42 7.55 1f0gA10 LYS 6 HA 0.10 0.12 0.61 -0.75 4.32 4.39 1f0gA10 LYS 6 HB2 0.07 0.02 0.08 -0.04 1.87 1.99 1f0gA10 LYS 6 HB3 0.05 0.04 -0.05 -0.04 1.79 1.79 1f0gA10 LYS 6 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 1f0gA10 LYS 6 HG3 0.06 0.01 -0.01 -0.04 1.46 1.48 1f0gA10 LYS 6 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1f0gA10 LYS 6 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.64 1f0gA10 LYS 6 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1f0gA10 LYS 6 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1f0gA10 LYS 7 H 0.04 0.07 -0.17 -0.55 8.42 7.80 1f0gA10 LYS 7 HA 0.02 0.07 0.49 -0.75 4.32 4.15 1f0gA10 LYS 7 HB2 0.00 -0.01 0.15 -0.04 1.87 1.98 1f0gA10 LYS 7 HB3 -0.00 0.04 0.18 -0.04 1.79 1.97 1f0gA10 LYS 7 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1f0gA10 LYS 7 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.34 1f0gA10 LYS 7 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1f0gA10 LYS 7 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1f0gA10 LYS 7 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1f0gA10 LYS 7 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1f0gA10 ILE 8 H 0.01 0.16 -0.99 -0.55 8.25 6.88 1f0gA10 ILE 8 HA -0.08 0.07 0.32 -0.75 4.18 3.73 1f0gA10 ILE 8 HB -0.01 -0.21 0.15 -0.04 1.89 1.78 1f0gA10 ILE 8 HG12 -0.04 0.05 -0.05 -0.04 1.49 1.41 1f0gA10 ILE 8 HG13 0.02 0.05 0.11 -0.04 1.21 1.35 1f0gA10 ILE 8 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 1f0gA10 ILE 8 HD13 -0.30 -0.02 -0.02 -0.04 0.88 0.50 1f0gA10 GLY 9 H -0.04 -0.08 0.04 -0.55 8.43 7.81 1f0gA10 GLY 9 HA2 -0.14 0.03 0.25 -0.51 4.01 3.64 1f0gA10 GLY 9 HA3 -0.19 0.29 0.78 -0.51 4.01 4.38 1f0gA10 ILE 10 H -0.07 0.03 0.10 -0.55 8.25 7.76 1f0gA10 ILE 10 HA -0.11 0.22 0.87 -0.75 4.18 4.40 1f0gA10 ILE 10 HB -0.04 0.02 0.03 -0.04 1.89 1.86 1f0gA10 ILE 10 HG12 -0.11 0.06 -0.09 -0.04 1.49 1.30 1f0gA10 ILE 10 HG13 -0.22 0.00 -0.89 -0.04 1.21 0.06 1f0gA10 ILE 10 HG23 0.01 0.00 0.11 -0.04 0.93 1.01 1f0gA10 ILE 10 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 1f0gA10 GLY 11 H 0.05 0.03 0.05 -0.55 8.43 8.02 1f0gA10 GLY 11 HA2 0.07 0.29 0.87 -0.51 4.01 4.73 1f0gA10 GLY 11 HA3 0.07 0.12 0.38 -0.51 4.01 4.07 1f0gA10 LYS 12 H 0.16 0.07 0.10 -0.55 8.42 8.20 1f0gA10 LYS 12 HA 0.15 0.20 0.59 -0.75 4.32 4.51 1f0gA10 LYS 12 HB2 0.12 0.06 0.10 -0.04 1.87 2.11 1f0gA10 LYS 12 HB3 0.13 0.05 0.10 -0.04 1.79 2.02 1f0gA10 LYS 12 HG2 0.39 -0.18 0.00 -0.04 1.46 1.63 1f0gA10 LYS 12 HG3 0.22 0.05 -0.24 -0.04 1.46 1.44 1f0gA10 LYS 12 HD2 0.12 0.03 0.01 -0.04 1.69 1.81 1f0gA10 LYS 12 HD3 0.19 0.01 -0.01 -0.04 1.68 1.83 1f0gA10 LYS 12 HE2 0.20 0.02 -0.05 -0.04 2.99 3.12 1f0gA10 LYS 12 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1f0gA10 PHE 13 H 0.40 0.00 -0.38 -0.55 8.34 7.81 1f0gA10 PHE 13 HA 0.03 0.11 0.42 -0.75 4.62 4.42 1f0gA10 PHE 13 HB2 0.02 -0.10 0.03 -0.04 3.15 3.06 1f0gA10 PHE 13 HB3 0.02 0.09 -0.06 -0.04 3.06 3.07 1f0gA10 PHE 13 HD2 0.01 -0.13 -0.05 -0.04 7.28 7.07 1f0gA10 PHE 13 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 1f0gA10 PHE 13 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 1f0gA10 LEU 14 H 0.20 0.14 -0.52 -0.55 8.37 7.64 1f0gA10 LEU 14 HA 0.11 0.09 0.30 -0.75 4.35 4.10 1f0gA10 LEU 14 HB2 0.09 0.06 0.07 -0.04 1.64 1.83 1f0gA10 LEU 14 HB3 0.09 0.13 0.01 -0.04 1.64 1.82 1f0gA10 LEU 14 HG 0.07 -0.00 0.08 -0.04 1.64 1.75 1f0gA10 LEU 14 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 1f0gA10 LEU 14 HD23 0.05 0.01 -0.22 -0.04 0.89 0.68 1f0gA10 HIS 15 H 0.19 0.08 -0.84 -0.55 8.41 7.29 1f0gA10 HIS 15 HA 0.04 0.15 0.58 -0.75 4.63 4.65 1f0gA10 HIS 15 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1f0gA10 HIS 15 HB3 0.02 0.06 0.18 -0.04 3.20 3.42 1f0gA10 HIS 15 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 1f0gA10 HIS 15 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 1f0gA10 SER 16 H 0.04 0.56 0.14 -0.55 8.46 8.65 1f0gA10 SER 16 HA -0.09 0.06 0.38 -0.75 4.49 4.08 1f0gA10 SER 16 HB2 -0.19 -0.01 0.12 -0.04 3.95 3.84 1f0gA10 SER 16 HB3 -0.25 0.02 0.14 -0.04 3.93 3.80 1f0gA10 ALA 17 H 0.04 0.31 -0.72 -0.55 8.40 7.47 1f0gA10 ALA 17 HA 0.06 0.05 0.62 -0.75 4.34 4.32 1f0gA10 ALA 17 HB3 0.06 0.00 0.03 -0.04 1.41 1.46 1f0gA10 LYS 18 H 0.10 0.39 -0.43 -0.55 8.42 7.93 1f0gA10 LYS 18 HA 0.06 0.08 0.58 -0.75 4.32 4.30 1f0gA10 LYS 18 HB2 0.15 0.27 0.36 -0.04 1.87 2.61 1f0gA10 LYS 18 HB3 0.13 -0.04 0.06 -0.04 1.79 1.90 1f0gA10 LYS 18 HG2 0.07 -0.07 0.08 -0.04 1.46 1.51 1f0gA10 LYS 18 HG3 0.06 -0.02 0.13 -0.04 1.46 1.58 1f0gA10 LYS 18 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 1f0gA10 LYS 18 HD3 0.10 0.07 0.07 -0.04 1.68 1.89 1f0gA10 LYS 18 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1f0gA10 LYS 18 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1f0gA10 LYS 19 H 0.14 0.13 -0.44 -0.55 8.42 7.70 1f0gA10 LYS 19 HA -0.09 0.18 0.79 -0.75 4.32 4.44 1f0gA10 LYS 19 HB2 0.31 0.03 0.01 -0.04 1.87 2.18 1f0gA10 LYS 19 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.71 1f0gA10 LYS 19 HG2 -0.02 0.06 -0.11 -0.04 1.46 1.36 1f0gA10 LYS 19 HG3 -0.00 0.03 -0.17 -0.04 1.46 1.28 1f0gA10 LYS 19 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.53 1f0gA10 LYS 19 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1f0gA10 LYS 19 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.95 1f0gA10 LYS 19 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1f0gA10 PHE 20 H 0.19 0.04 -0.40 -0.55 8.34 7.62 1f0gA10 PHE 20 HA -0.02 0.18 0.59 -0.75 4.62 4.61 1f0gA10 PHE 20 HB2 -0.05 0.20 0.10 -0.04 3.15 3.35 1f0gA10 PHE 20 HB3 -0.04 -0.05 0.06 -0.04 3.06 3.00 1f0gA10 PHE 20 HD2 -0.05 -0.04 -0.16 -0.04 7.28 6.99 1f0gA10 PHE 20 HE2 -0.05 -0.05 -0.03 -0.04 7.38 7.20 1f0gA10 PHE 20 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.17