============================================================================= 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 13.630 -3.670 1.179 -99.200 -91.000 TRP6 2 1.020 12.530 -4.359 3.193 -99.200 -91.000 PHE 5 1.000 5.240 -6.105 2.594 -99.200 -91.000 PHE 10 1.000 -3.104 3.942 -2.327 -99.200 -91.000 HIS 12 0.900 -6.594 -5.783 -0.252 -99.200 -91.000 PHE 17 1.000 -13.026 -1.180 5.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9lA13 LYS 1 HA 0.12 -0.09 0.20 -0.75 4.32 3.80 1d9lA13 LYS 1 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 1d9lA13 LYS 1 HB3 0.07 0.00 0.17 -0.04 1.79 1.99 1d9lA13 LYS 1 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1d9lA13 LYS 1 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.36 1d9lA13 LYS 1 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1d9lA13 LYS 1 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1d9lA13 LYS 1 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1d9lA13 LYS 1 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1d9lA13 TRP 2 H 0.35 0.15 0.08 -0.55 7.97 8.00 1d9lA13 TRP 2 HA 0.02 0.23 0.88 -0.75 4.62 5.00 1d9lA13 TRP 2 HB2 0.06 -0.01 0.18 -0.04 3.23 3.41 1d9lA13 TRP 2 HB3 0.03 0.10 -0.11 -0.04 3.23 3.21 1d9lA13 TRP 2 HD1 0.02 0.05 0.04 -0.04 7.22 7.29 1d9lA13 TRP 2 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 1d9lA13 TRP 2 HE3 0.13 -0.01 0.09 -0.04 7.59 7.76 1d9lA13 TRP 2 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1d9lA13 TRP 2 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 1d9lA13 TRP 2 HH2 -0.02 0.01 0.00 -0.04 7.19 7.15 1d9lA13 LYS 3 H -0.18 0.18 -0.09 -0.55 8.42 7.78 1d9lA13 LYS 3 HA -0.64 0.15 0.63 -0.75 4.32 3.70 1d9lA13 LYS 3 HB2 -0.29 -0.01 0.12 -0.04 1.87 1.66 1d9lA13 LYS 3 HB3 -0.19 0.05 0.15 -0.04 1.79 1.76 1d9lA13 LYS 3 HG2 -0.21 0.05 0.06 -0.04 1.46 1.32 1d9lA13 LYS 3 HG3 -0.29 -0.04 0.12 -0.04 1.46 1.21 1d9lA13 LYS 3 HD2 -0.97 0.03 -0.00 -0.04 1.69 0.71 1d9lA13 LYS 3 HD3 -0.72 -0.04 -0.04 -0.04 1.68 0.84 1d9lA13 LYS 3 HE2 -0.17 0.02 0.02 -0.04 2.99 2.81 1d9lA13 LYS 3 HE3 -0.28 0.01 0.01 -0.04 2.99 2.69 1d9lA13 LEU 4 H -0.08 0.29 -0.81 -0.55 8.37 7.22 1d9lA13 LEU 4 HA -0.08 0.16 0.50 -0.75 4.35 4.17 1d9lA13 LEU 4 HB2 -0.10 0.06 -0.04 -0.04 1.64 1.51 1d9lA13 LEU 4 HB3 -0.08 0.02 0.08 -0.04 1.64 1.62 1d9lA13 LEU 4 HG -0.02 -0.17 -0.22 -0.04 1.64 1.19 1d9lA13 LEU 4 HD13 0.00 0.06 -0.01 -0.04 0.93 0.95 1d9lA13 LEU 4 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 1d9lA13 PHE 5 H 0.02 0.18 -0.37 -0.55 8.34 7.62 1d9lA13 PHE 5 HA -0.04 0.10 0.53 -0.75 4.62 4.46 1d9lA13 PHE 5 HB2 -0.16 0.04 0.12 -0.04 3.15 3.11 1d9lA13 PHE 5 HB3 -0.08 0.05 -0.03 -0.04 3.06 2.95 1d9lA13 PHE 5 HD2 0.03 0.01 0.08 -0.04 7.28 7.35 1d9lA13 PHE 5 HE2 0.07 0.02 0.01 -0.04 7.38 7.44 1d9lA13 PHE 5 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 1d9lA13 LYS 6 H -0.01 0.24 -0.35 -0.55 8.42 7.75 1d9lA13 LYS 6 HA 0.04 0.13 0.53 -0.75 4.32 4.27 1d9lA13 LYS 6 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 1d9lA13 LYS 6 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.76 1d9lA13 LYS 6 HG2 -0.09 0.15 0.06 -0.04 1.46 1.55 1d9lA13 LYS 6 HG3 -0.07 0.00 -0.21 -0.04 1.46 1.14 1d9lA13 LYS 6 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.59 1d9lA13 LYS 6 HD3 -0.10 -0.03 0.05 -0.04 1.68 1.56 1d9lA13 LYS 6 HE2 -0.09 0.08 0.01 -0.04 2.99 2.94 1d9lA13 LYS 6 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1d9lA13 LYS 7 H -0.01 0.09 -0.79 -0.55 8.42 7.15 1d9lA13 LYS 7 HA -0.04 0.23 0.85 -0.75 4.32 4.60 1d9lA13 LYS 7 HB2 -0.09 0.04 -0.15 -0.04 1.87 1.63 1d9lA13 LYS 7 HB3 -0.05 0.11 0.03 -0.04 1.79 1.83 1d9lA13 LYS 7 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1d9lA13 LYS 7 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 1d9lA13 LYS 7 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 1d9lA13 LYS 7 HD3 -0.24 0.03 0.03 -0.04 1.68 1.46 1d9lA13 LYS 7 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.82 1d9lA13 LYS 7 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1d9lA13 ILE 8 H -0.02 0.15 0.09 -0.55 8.25 7.93 1d9lA13 ILE 8 HA 0.02 0.15 0.58 -0.75 4.18 4.18 1d9lA13 ILE 8 HB -0.14 0.02 0.13 -0.04 1.89 1.86 1d9lA13 ILE 8 HG12 -0.09 0.01 0.01 -0.04 1.49 1.38 1d9lA13 ILE 8 HG13 -0.13 0.25 0.20 -0.04 1.21 1.49 1d9lA13 ILE 8 HG23 -0.13 0.01 0.03 -0.04 0.93 0.80 1d9lA13 ILE 8 HD13 -0.33 -0.02 -0.02 -0.04 0.88 0.48 1d9lA13 LYS 9 H 0.07 0.17 -0.13 -0.55 8.42 7.97 1d9lA13 LYS 9 HA 0.03 0.14 0.51 -0.75 4.32 4.25 1d9lA13 LYS 9 HB2 0.09 0.04 0.09 -0.04 1.87 2.05 1d9lA13 LYS 9 HB3 0.11 0.13 0.15 -0.04 1.79 2.13 1d9lA13 LYS 9 HG2 0.08 -0.02 -0.18 -0.04 1.46 1.30 1d9lA13 LYS 9 HG3 0.07 0.02 -0.05 -0.04 1.46 1.46 1d9lA13 LYS 9 HD2 0.14 -0.18 -0.21 -0.04 1.69 1.40 1d9lA13 LYS 9 HD3 0.17 -0.02 -0.58 -0.04 1.68 1.20 1d9lA13 LYS 9 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.96 1d9lA13 LYS 9 HE3 0.07 0.06 -0.04 -0.04 2.99 3.04 1d9lA13 PHE 10 H 0.24 0.09 -0.52 -0.55 8.34 7.59 1d9lA13 PHE 10 HA 0.02 0.11 0.48 -0.75 4.62 4.47 1d9lA13 PHE 10 HB2 0.01 0.03 0.03 -0.04 3.15 3.17 1d9lA13 PHE 10 HB3 0.00 0.02 -0.00 -0.04 3.06 3.04 1d9lA13 PHE 10 HD2 0.00 0.09 -0.13 -0.04 7.28 7.21 1d9lA13 PHE 10 HE2 0.00 0.00 -0.05 -0.04 7.38 7.30 1d9lA13 PHE 10 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1d9lA13 LEU 11 H 0.16 0.16 -0.62 -0.55 8.37 7.53 1d9lA13 LEU 11 HA -0.20 0.10 0.49 -0.75 4.35 3.99 1d9lA13 LEU 11 HB2 0.11 0.05 0.17 -0.04 1.64 1.92 1d9lA13 LEU 11 HB3 0.09 0.00 0.04 -0.04 1.64 1.73 1d9lA13 LEU 11 HG 0.30 0.05 0.02 -0.04 1.64 1.97 1d9lA13 LEU 11 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 1d9lA13 LEU 11 HD23 0.06 -0.00 0.07 -0.04 0.89 0.98 1d9lA13 HIS 12 H 0.04 0.13 -0.59 -0.55 8.41 7.45 1d9lA13 HIS 12 HA -0.13 0.20 0.84 -0.75 4.63 4.78 1d9lA13 HIS 12 HB2 -0.06 0.05 0.08 -0.04 3.26 3.29 1d9lA13 HIS 12 HB3 -0.11 0.02 -0.03 -0.04 3.20 3.04 1d9lA13 HIS 12 HD2 -0.06 0.04 -0.25 -0.04 6.97 6.65 1d9lA13 HIS 12 HE1 -0.04 -0.02 0.00 -0.04 7.75 7.64 1d9lA13 SER 13 H -0.07 0.10 -0.07 -0.55 8.46 7.88 1d9lA13 SER 13 HA -0.15 0.15 0.56 -0.75 4.49 4.29 1d9lA13 SER 13 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1d9lA13 SER 13 HB3 -0.01 0.14 0.18 -0.04 3.93 4.19 1d9lA13 ALA 14 H -0.29 0.08 -0.36 -0.55 8.40 7.28 1d9lA13 ALA 14 HA -0.18 0.07 0.54 -0.75 4.34 4.02 1d9lA13 ALA 14 HB3 -0.59 0.04 0.06 -0.04 1.41 0.88 1d9lA13 LYS 15 H -0.20 0.02 -0.53 -0.55 8.42 7.15 1d9lA13 LYS 15 HA -0.11 0.01 0.43 -0.75 4.32 3.89 1d9lA13 LYS 15 HB2 -0.14 -0.09 0.11 -0.04 1.87 1.70 1d9lA13 LYS 15 HB3 -0.18 0.05 0.06 -0.04 1.79 1.67 1d9lA13 LYS 15 HG2 -0.28 0.28 -0.05 -0.04 1.46 1.37 1d9lA13 LYS 15 HG3 -0.22 0.29 -0.37 -0.04 1.46 1.12 1d9lA13 LYS 15 HD2 -0.28 -0.08 0.05 -0.04 1.69 1.33 1d9lA13 LYS 15 HD3 -0.56 -0.04 0.10 -0.04 1.68 1.14 1d9lA13 LYS 15 HE2 -0.31 -0.10 0.02 -0.04 2.99 2.56 1d9lA13 LYS 15 HE3 -0.29 0.12 0.01 -0.04 2.99 2.78 1d9lA13 LYS 16 H -0.07 0.02 0.11 -0.55 8.42 7.93 1d9lA13 LYS 16 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 1d9lA13 LYS 16 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1d9lA13 LYS 16 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 1d9lA13 LYS 16 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.41 1d9lA13 LYS 16 HG3 -0.04 0.08 -0.13 -0.04 1.46 1.32 1d9lA13 LYS 16 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1d9lA13 LYS 16 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1d9lA13 LYS 16 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1d9lA13 LYS 16 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1d9lA13 PHE 17 H 0.14 0.05 0.07 -0.55 8.34 8.05 1d9lA13 PHE 17 HA -0.04 0.26 0.67 -0.75 4.62 4.75 1d9lA13 PHE 17 HB2 -0.03 0.14 -0.02 -0.04 3.15 3.19 1d9lA13 PHE 17 HB3 -0.02 -0.05 0.09 -0.04 3.06 3.03 1d9lA13 PHE 17 HD2 -0.02 0.01 0.03 -0.04 7.28 7.26 1d9lA13 PHE 17 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1d9lA13 PHE 17 HZ 0.00 -0.04 0.00 -0.04 7.32 7.25