============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 -14.198 -0.925 -0.030 -99.200 -91.000 TRP6 2 1.020 -16.589 -1.019 0.101 -99.200 -91.000 PHE 5 1.000 -3.691 -5.284 1.967 -99.200 -91.000 PHE 11 1.000 2.268 -3.958 1.137 -99.200 -91.000 HIS 13 0.900 9.626 2.264 2.691 -99.200 -91.000 PHE 18 1.000 11.674 -7.127 0.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA1 LYS 1 HA -0.66 -0.05 0.18 -0.75 4.32 3.02 1f0eA1 LYS 1 HB2 -0.16 -0.01 -0.04 -0.04 1.87 1.62 1f0eA1 LYS 1 HB3 -0.36 -0.02 0.07 -0.04 1.79 1.44 1f0eA1 LYS 1 HG2 -0.26 0.00 0.04 -0.04 1.46 1.19 1f0eA1 LYS 1 HG3 -0.27 -0.01 0.05 -0.04 1.46 1.20 1f0eA1 LYS 1 HD2 -0.11 -0.00 0.02 -0.04 1.69 1.55 1f0eA1 LYS 1 HD3 -0.10 -0.00 0.00 -0.04 1.68 1.54 1f0eA1 LYS 1 HE2 -0.12 0.00 -0.00 -0.04 2.99 2.83 1f0eA1 LYS 1 HE3 -0.10 0.00 0.01 -0.04 2.99 2.85 1f0eA1 TRP 2 H -0.89 0.17 0.15 -0.55 7.97 6.86 1f0eA1 TRP 2 HA 0.01 0.20 0.77 -0.75 4.62 4.85 1f0eA1 TRP 2 HB2 0.01 -0.13 0.07 -0.04 3.23 3.15 1f0eA1 TRP 2 HB3 0.01 0.14 -0.16 -0.04 3.23 3.18 1f0eA1 TRP 2 HD1 0.02 -0.08 -0.39 -0.04 7.22 6.72 1f0eA1 TRP 2 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 1f0eA1 TRP 2 HE3 0.00 0.07 -0.13 -0.04 7.59 7.49 1f0eA1 TRP 2 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 1f0eA1 TRP 2 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.09 1f0eA1 TRP 2 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1f0eA1 LYS 3 H 0.26 0.17 0.02 -0.55 8.42 8.32 1f0eA1 LYS 3 HA 0.26 0.12 0.56 -0.75 4.32 4.51 1f0eA1 LYS 3 HB2 0.10 0.03 -0.30 -0.04 1.87 1.66 1f0eA1 LYS 3 HB3 0.11 -0.07 0.17 -0.04 1.79 1.97 1f0eA1 LYS 3 HG2 0.09 0.33 0.27 -0.04 1.46 2.11 1f0eA1 LYS 3 HG3 0.04 0.02 -0.05 -0.04 1.46 1.43 1f0eA1 LYS 3 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1f0eA1 LYS 3 HD3 0.14 -0.18 0.01 -0.04 1.68 1.60 1f0eA1 LYS 3 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 1f0eA1 LYS 3 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1f0eA1 LEU 4 H 0.17 0.24 0.12 -0.55 8.37 8.35 1f0eA1 LEU 4 HA 0.05 0.11 0.51 -0.75 4.35 4.27 1f0eA1 LEU 4 HB2 -0.02 0.06 0.10 -0.04 1.64 1.75 1f0eA1 LEU 4 HB3 0.01 0.05 0.15 -0.04 1.64 1.80 1f0eA1 LEU 4 HG 0.11 -0.20 0.14 -0.04 1.64 1.65 1f0eA1 LEU 4 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 1f0eA1 LEU 4 HD23 -0.07 0.03 0.03 -0.04 0.89 0.83 1f0eA1 PHE 5 H 0.22 0.07 -0.31 -0.55 8.34 7.78 1f0eA1 PHE 5 HA -0.09 0.10 0.42 -0.75 4.62 4.30 1f0eA1 PHE 5 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 1f0eA1 PHE 5 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 1f0eA1 PHE 5 HD2 -0.10 0.00 0.03 -0.04 7.28 7.17 1f0eA1 PHE 5 HE2 -0.26 0.01 0.02 -0.04 7.38 7.11 1f0eA1 PHE 5 HZ -0.19 0.02 0.01 -0.04 7.32 7.11 1f0eA1 LYS 6 H 0.13 0.25 -0.70 -0.55 8.42 7.55 1f0eA1 LYS 6 HA 0.15 0.20 0.80 -0.75 4.32 4.72 1f0eA1 LYS 6 HB2 0.11 0.08 0.08 -0.04 1.87 2.10 1f0eA1 LYS 6 HB3 0.09 0.01 -0.01 -0.04 1.79 1.85 1f0eA1 LYS 6 HG2 0.19 0.06 -0.16 -0.04 1.46 1.51 1f0eA1 LYS 6 HG3 0.11 -0.04 -0.07 -0.04 1.46 1.42 1f0eA1 LYS 6 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 1f0eA1 LYS 6 HD3 0.09 0.01 0.00 -0.04 1.68 1.74 1f0eA1 LYS 6 HE2 0.13 0.00 0.04 -0.04 2.99 3.11 1f0eA1 LYS 6 HE3 0.19 0.03 0.01 -0.04 2.99 3.18 1f0eA1 LYS 7 H 0.05 0.08 -0.07 -0.55 8.42 7.92 1f0eA1 LYS 7 HA 0.04 0.06 0.39 -0.75 4.32 4.05 1f0eA1 LYS 7 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 1f0eA1 LYS 7 HB3 -0.00 0.13 0.26 -0.04 1.79 2.14 1f0eA1 LYS 7 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1f0eA1 LYS 7 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1f0eA1 LYS 7 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1f0eA1 LYS 7 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1f0eA1 LYS 7 HE2 -0.00 -0.04 0.07 -0.04 2.99 2.97 1f0eA1 LYS 7 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1f0eA1 ILE 8 H -0.04 0.16 -0.32 -0.55 8.25 7.50 1f0eA1 ILE 8 HA -0.02 0.03 0.39 -0.75 4.18 3.82 1f0eA1 ILE 8 HB -0.14 0.10 0.05 -0.04 1.89 1.86 1f0eA1 ILE 8 HG12 -0.18 -0.01 0.02 -0.04 1.49 1.28 1f0eA1 ILE 8 HG13 -0.10 -0.01 0.03 -0.04 1.21 1.09 1f0eA1 ILE 8 HG23 -0.03 -0.09 -0.10 -0.04 0.93 0.66 1f0eA1 ILE 8 HD13 -0.33 0.02 0.05 -0.04 0.88 0.58 1f0eA1 PRO 9 HA 0.07 0.18 0.54 -0.51 4.44 4.73 1f0eA1 PRO 9 HB2 0.04 0.00 0.01 -0.04 2.28 2.29 1f0eA1 PRO 9 HB3 0.04 0.11 0.13 -0.04 2.02 2.26 1f0eA1 PRO 9 HG2 0.00 -0.03 0.14 -0.04 2.03 2.10 1f0eA1 PRO 9 HG3 0.01 0.09 0.14 -0.04 2.03 2.23 1f0eA1 PRO 9 HD2 -0.00 -0.05 0.28 -0.04 3.68 3.87 1f0eA1 PRO 9 HD3 0.01 0.45 0.38 -0.04 3.65 4.45 1f0eA1 LYS 10 H 0.01 0.21 0.04 -0.55 8.42 8.12 1f0eA1 LYS 10 HA -0.08 0.08 0.34 -0.75 4.32 3.91 1f0eA1 LYS 10 HB2 -0.11 0.05 0.03 -0.04 1.87 1.80 1f0eA1 LYS 10 HB3 -0.10 0.04 0.11 -0.04 1.79 1.80 1f0eA1 LYS 10 HG2 -0.03 0.05 0.04 -0.04 1.46 1.47 1f0eA1 LYS 10 HG3 0.02 -0.22 -0.05 -0.04 1.46 1.17 1f0eA1 LYS 10 HD2 0.04 0.00 -0.17 -0.04 1.69 1.53 1f0eA1 LYS 10 HD3 0.00 0.03 -0.16 -0.04 1.68 1.51 1f0eA1 LYS 10 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1f0eA1 LYS 10 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1f0eA1 PHE 11 H 0.18 0.10 -0.93 -0.55 8.34 7.13 1f0eA1 PHE 11 HA -0.01 0.09 0.43 -0.75 4.62 4.38 1f0eA1 PHE 11 HB2 -0.06 -0.05 0.01 -0.04 3.15 3.01 1f0eA1 PHE 11 HB3 -0.00 0.15 0.09 -0.04 3.06 3.26 1f0eA1 PHE 11 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 1f0eA1 PHE 11 HE2 0.06 -0.00 -0.01 -0.04 7.38 7.39 1f0eA1 PHE 11 HZ 0.08 -0.00 -0.01 -0.04 7.32 7.35 1f0eA1 LEU 12 H 0.16 0.31 -0.01 -0.55 8.37 8.29 1f0eA1 LEU 12 HA -0.11 0.04 0.46 -0.75 4.35 3.99 1f0eA1 LEU 12 HB2 0.10 0.09 0.21 -0.04 1.64 2.00 1f0eA1 LEU 12 HB3 0.05 0.02 0.01 -0.04 1.64 1.67 1f0eA1 LEU 12 HG 0.01 -0.04 0.12 -0.04 1.64 1.68 1f0eA1 LEU 12 HD13 0.14 0.01 0.03 -0.04 0.93 1.06 1f0eA1 LEU 12 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 1f0eA1 HIS 13 H 0.13 0.26 -0.76 -0.55 8.41 7.50 1f0eA1 HIS 13 HA -0.01 0.05 0.41 -0.75 4.63 4.32 1f0eA1 HIS 13 HB2 0.01 -0.03 0.02 -0.04 3.26 3.21 1f0eA1 HIS 13 HB3 0.00 0.01 0.11 -0.04 3.20 3.29 1f0eA1 HIS 13 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1f0eA1 HIS 13 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.64 1f0eA1 SER 14 H 0.04 0.41 -0.36 -0.55 8.46 7.99 1f0eA1 SER 14 HA -0.09 0.09 0.55 -0.75 4.49 4.30 1f0eA1 SER 14 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.90 1f0eA1 SER 14 HB3 -0.02 0.13 0.19 -0.04 3.93 4.19 1f0eA1 ALA 15 H -0.18 0.22 -0.25 -0.55 8.40 7.64 1f0eA1 ALA 15 HA -0.15 0.05 0.36 -0.75 4.34 3.84 1f0eA1 ALA 15 HB3 -0.12 0.00 0.13 -0.04 1.41 1.38 1f0eA1 LYS 16 H -0.07 0.34 -0.27 -0.55 8.42 7.86 1f0eA1 LYS 16 HA -0.01 0.08 0.49 -0.75 4.32 4.13 1f0eA1 LYS 16 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1f0eA1 LYS 16 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.78 1f0eA1 LYS 16 HG2 -0.11 0.05 0.01 -0.04 1.46 1.38 1f0eA1 LYS 16 HG3 -0.13 0.05 -0.15 -0.04 1.46 1.19 1f0eA1 LYS 16 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.59 1f0eA1 LYS 16 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 1f0eA1 LYS 16 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1f0eA1 LYS 16 HE3 -0.01 0.08 -0.08 -0.04 2.99 2.95 1f0eA1 LYS 17 H -0.07 0.10 -0.64 -0.55 8.42 7.25 1f0eA1 LYS 17 HA -0.03 0.04 0.53 -0.75 4.32 4.10 1f0eA1 LYS 17 HB2 -0.27 0.12 0.16 -0.04 1.87 1.85 1f0eA1 LYS 17 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 1f0eA1 LYS 17 HG2 0.06 -0.01 0.18 -0.04 1.46 1.65 1f0eA1 LYS 17 HG3 -0.04 -0.03 0.11 -0.04 1.46 1.46 1f0eA1 LYS 17 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1f0eA1 LYS 17 HD3 0.07 -0.05 0.03 -0.04 1.68 1.69 1f0eA1 LYS 17 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.90 1f0eA1 LYS 17 HE3 -0.37 0.04 -0.01 -0.04 2.99 2.61 1f0eA1 PHE 18 H 0.13 0.23 -0.91 -0.55 8.34 7.24 1f0eA1 PHE 18 HA -0.04 0.14 0.69 -0.75 4.62 4.66 1f0eA1 PHE 18 HB2 -0.07 0.32 0.03 -0.04 3.15 3.38 1f0eA1 PHE 18 HB3 -0.05 -0.07 0.06 -0.04 3.06 2.97 1f0eA1 PHE 18 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.07 1f0eA1 PHE 18 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.28 1f0eA1 PHE 18 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23