============================================================================= 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 11.842 2.774 -0.265 -99.200 -91.000 TRP6 2 1.020 10.363 4.574 -0.830 -99.200 -91.000 PHE 5 1.000 5.042 -1.934 4.230 -99.200 -91.000 PHE 10 1.000 -2.348 4.407 -3.577 -99.200 -91.000 HIS 12 0.900 -4.363 -3.130 3.624 -99.200 -91.000 PHE 17 1.000 -14.196 3.458 5.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA20 LYS 1 HA 0.10 -0.02 0.16 -0.75 4.32 3.80 1f0fA20 LYS 1 HB2 0.05 0.00 0.15 -0.04 1.87 2.03 1f0fA20 LYS 1 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1f0fA20 LYS 1 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1f0fA20 LYS 1 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1f0fA20 LYS 1 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 1f0fA20 LYS 1 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 1f0fA20 LYS 1 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1f0fA20 LYS 1 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1f0fA20 TRP 2 H 0.15 0.11 0.07 -0.55 7.97 7.75 1f0fA20 TRP 2 HA -0.04 0.08 0.45 -0.75 4.62 4.36 1f0fA20 TRP 2 HB2 0.04 -0.13 0.22 -0.04 3.23 3.32 1f0fA20 TRP 2 HB3 0.00 0.05 0.13 -0.04 3.23 3.38 1f0fA20 TRP 2 HD1 0.01 -0.05 -0.23 -0.04 7.22 6.90 1f0fA20 TRP 2 HE1 0.01 -0.00 -0.08 -0.04 10.20 10.08 1f0fA20 TRP 2 HE3 0.05 -0.01 0.04 -0.04 7.59 7.62 1f0fA20 TRP 2 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 1f0fA20 TRP 2 HZ3 0.02 0.00 0.00 -0.04 7.13 7.11 1f0fA20 TRP 2 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1f0fA20 LYS 3 H -0.01 0.15 0.21 -0.55 8.42 8.22 1f0fA20 LYS 3 HA -0.19 0.21 0.52 -0.75 4.32 4.11 1f0fA20 LYS 3 HB2 -0.02 -0.14 0.19 -0.04 1.87 1.86 1f0fA20 LYS 3 HB3 0.01 0.32 -0.10 -0.04 1.79 1.98 1f0fA20 LYS 3 HG2 0.06 -0.12 0.00 -0.04 1.46 1.37 1f0fA20 LYS 3 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 1f0fA20 LYS 3 HD2 0.04 0.09 -0.28 -0.04 1.69 1.49 1f0fA20 LYS 3 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 1f0fA20 LYS 3 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 1f0fA20 LYS 3 HE3 0.02 0.15 -0.06 -0.04 2.99 3.05 1f0fA20 LEU 4 H -0.11 0.27 0.17 -0.55 8.37 8.15 1f0fA20 LEU 4 HA -0.25 0.13 0.49 -0.75 4.35 3.97 1f0fA20 LEU 4 HB2 -0.10 0.03 0.16 -0.04 1.64 1.68 1f0fA20 LEU 4 HB3 -0.11 0.08 0.15 -0.04 1.64 1.71 1f0fA20 LEU 4 HG -0.02 -0.10 0.01 -0.04 1.64 1.49 1f0fA20 LEU 4 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1f0fA20 LEU 4 HD23 -0.03 0.03 0.03 -0.04 0.89 0.88 1f0fA20 PHE 5 H 0.09 0.07 -0.64 -0.55 8.34 7.31 1f0fA20 PHE 5 HA -0.07 0.08 0.34 -0.75 4.62 4.22 1f0fA20 PHE 5 HB2 -0.04 0.06 0.07 -0.04 3.15 3.21 1f0fA20 PHE 5 HB3 -0.05 -0.03 0.02 -0.04 3.06 2.96 1f0fA20 PHE 5 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1f0fA20 PHE 5 HE2 0.00 0.03 -0.05 -0.04 7.38 7.32 1f0fA20 PHE 5 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 1f0fA20 LYS 6 H -0.03 0.25 -0.64 -0.55 8.42 7.44 1f0fA20 LYS 6 HA -0.28 0.12 0.53 -0.75 4.32 3.93 1f0fA20 LYS 6 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 1f0fA20 LYS 6 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1f0fA20 LYS 6 HG2 -0.33 -0.01 0.06 -0.04 1.46 1.14 1f0fA20 LYS 6 HG3 -0.19 0.03 -0.40 -0.04 1.46 0.86 1f0fA20 LYS 6 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.58 1f0fA20 LYS 6 HD3 -0.78 0.02 0.01 -0.04 1.68 0.89 1f0fA20 LYS 6 HE2 -0.42 0.00 -0.03 -0.04 2.99 2.50 1f0fA20 LYS 6 HE3 -0.24 -0.02 -0.07 -0.04 2.99 2.62 1f0fA20 LYS 7 H -0.17 0.59 -0.09 -0.55 8.42 8.20 1f0fA20 LYS 7 HA -0.09 0.11 0.55 -0.75 4.32 4.13 1f0fA20 LYS 7 HB2 -0.13 0.20 0.27 -0.04 1.87 2.17 1f0fA20 LYS 7 HB3 -0.08 0.01 0.04 -0.04 1.79 1.72 1f0fA20 LYS 7 HG2 -0.18 0.02 0.06 -0.04 1.46 1.31 1f0fA20 LYS 7 HG3 -0.20 -0.04 0.05 -0.04 1.46 1.23 1f0fA20 LYS 7 HD2 -0.14 0.01 0.02 -0.04 1.69 1.55 1f0fA20 LYS 7 HD3 -0.11 -0.02 0.05 -0.04 1.68 1.55 1f0fA20 LYS 7 HE2 -0.06 0.00 0.01 -0.04 2.99 2.89 1f0fA20 LYS 7 HE3 -0.10 0.00 0.03 -0.04 2.99 2.88 1f0fA20 ILE 8 H -0.20 0.26 -0.29 -0.55 8.25 7.47 1f0fA20 ILE 8 HA -0.07 0.12 0.54 -0.75 4.18 4.02 1f0fA20 ILE 8 HB -0.28 0.14 0.12 -0.04 1.89 1.83 1f0fA20 ILE 8 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 1f0fA20 ILE 8 HG13 -0.06 -0.01 -0.02 -0.04 1.21 1.09 1f0fA20 ILE 8 HG23 -0.12 0.00 0.02 -0.04 0.93 0.79 1f0fA20 ILE 8 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.80 1f0fA20 LYS 9 H -0.32 0.21 -0.39 -0.55 8.42 7.38 1f0fA20 LYS 9 HA -0.47 0.10 0.54 -0.75 4.32 3.74 1f0fA20 LYS 9 HB2 -0.40 0.07 0.20 -0.04 1.87 1.70 1f0fA20 LYS 9 HB3 -0.16 0.01 0.03 -0.04 1.79 1.63 1f0fA20 LYS 9 HG2 -0.71 0.01 0.02 -0.04 1.46 0.74 1f0fA20 LYS 9 HG3 -0.37 -0.01 0.04 -0.04 1.46 1.08 1f0fA20 LYS 9 HD2 -0.32 -0.04 0.15 -0.04 1.69 1.44 1f0fA20 LYS 9 HD3 -0.45 0.01 0.02 -0.04 1.68 1.22 1f0fA20 LYS 9 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 1f0fA20 LYS 9 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1f0fA20 PHE 10 H 0.04 0.18 -0.55 -0.55 8.34 7.46 1f0fA20 PHE 10 HA -0.03 0.08 0.50 -0.75 4.62 4.41 1f0fA20 PHE 10 HB2 -0.07 0.09 0.17 -0.04 3.15 3.30 1f0fA20 PHE 10 HB3 -0.06 0.15 0.08 -0.04 3.06 3.20 1f0fA20 PHE 10 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 1f0fA20 PHE 10 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1f0fA20 PHE 10 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 1f0fA20 LEU 11 H 0.05 0.22 -0.48 -0.55 8.37 7.62 1f0fA20 LEU 11 HA 0.00 0.08 0.42 -0.75 4.35 4.09 1f0fA20 LEU 11 HB2 0.10 0.18 0.07 -0.04 1.64 1.95 1f0fA20 LEU 11 HB3 0.05 -0.02 0.06 -0.04 1.64 1.69 1f0fA20 LEU 11 HG 0.07 0.12 0.14 -0.04 1.64 1.93 1f0fA20 LEU 11 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 1f0fA20 LEU 11 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 1f0fA20 HIS 12 H 0.11 0.19 -0.59 -0.55 8.41 7.57 1f0fA20 HIS 12 HA -0.08 0.07 0.46 -0.75 4.63 4.32 1f0fA20 HIS 12 HB2 -0.08 0.27 0.18 -0.04 3.26 3.60 1f0fA20 HIS 12 HB3 -0.07 -0.00 0.00 -0.04 3.20 3.09 1f0fA20 HIS 12 HD2 -0.06 -0.04 -0.11 -0.04 6.97 6.72 1f0fA20 HIS 12 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.65 1f0fA20 SER 13 H -0.08 0.23 -0.26 -0.55 8.46 7.81 1f0fA20 SER 13 HA -0.05 0.06 0.44 -0.75 4.49 4.19 1f0fA20 SER 13 HB2 -0.21 0.01 0.17 -0.04 3.95 3.88 1f0fA20 SER 13 HB3 -0.39 0.05 -0.01 -0.04 3.93 3.53 1f0fA20 ALA 14 H -0.16 0.13 -0.57 -0.55 8.40 7.25 1f0fA20 ALA 14 HA -0.10 0.06 0.53 -0.75 4.34 4.07 1f0fA20 ALA 14 HB3 -0.10 -0.03 0.06 -0.04 1.41 1.30 1f0fA20 LYS 15 H -0.08 0.11 -0.55 -0.55 8.42 7.35 1f0fA20 LYS 15 HA -0.07 -0.09 0.33 -0.75 4.32 3.73 1f0fA20 LYS 15 HB2 -0.15 0.11 0.22 -0.04 1.87 2.01 1f0fA20 LYS 15 HB3 -0.17 0.06 -0.04 -0.04 1.79 1.60 1f0fA20 LYS 15 HG2 -0.13 -0.12 0.14 -0.04 1.46 1.31 1f0fA20 LYS 15 HG3 -0.15 -0.05 0.09 -0.04 1.46 1.31 1f0fA20 LYS 15 HD2 -0.29 0.02 0.06 -0.04 1.69 1.45 1f0fA20 LYS 15 HD3 -0.22 0.03 0.03 -0.04 1.68 1.48 1f0fA20 LYS 15 HE2 -0.20 -0.02 0.03 -0.04 2.99 2.76 1f0fA20 LYS 15 HE3 -0.28 -0.04 0.02 -0.04 2.99 2.65 1f0fA20 LYS 16 H -0.06 -0.01 0.16 -0.55 8.42 7.95 1f0fA20 LYS 16 HA 0.02 0.05 0.44 -0.75 4.32 4.08 1f0fA20 LYS 16 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1f0fA20 LYS 16 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.86 1f0fA20 LYS 16 HG2 -0.05 -0.04 0.09 -0.04 1.46 1.42 1f0fA20 LYS 16 HG3 -0.08 0.01 0.07 -0.04 1.46 1.42 1f0fA20 LYS 16 HD2 -0.01 0.08 -0.12 -0.04 1.69 1.60 1f0fA20 LYS 16 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1f0fA20 LYS 16 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1f0fA20 LYS 16 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1f0fA20 PHE 17 H 0.13 0.08 0.08 -0.55 8.34 8.08 1f0fA20 PHE 17 HA -0.03 0.19 0.58 -0.75 4.62 4.61 1f0fA20 PHE 17 HB2 -0.04 0.20 -0.31 -0.04 3.15 2.96 1f0fA20 PHE 17 HB3 -0.03 -0.04 0.04 -0.04 3.06 3.00 1f0fA20 PHE 17 HD2 -0.03 0.02 0.00 -0.04 7.28 7.24 1f0fA20 PHE 17 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 1f0fA20 PHE 17 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23