============================================================================= 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 -16.230 1.757 1.025 -99.200 -91.000 TRP6 2 1.020 -15.984 3.113 2.987 -99.200 -91.000 PHE 5 1.000 -9.254 -3.914 -1.821 -99.200 -91.000 PHE 13 1.000 2.729 -1.778 -3.775 -99.200 -91.000 HIS 15 0.900 8.471 0.781 4.967 -99.200 -91.000 PHE 20 1.000 15.632 -1.749 -3.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA12 LYS 1 HA 0.37 -0.09 0.22 -0.75 4.32 4.07 1d9jA12 LYS 1 HB2 0.14 -0.00 0.12 -0.04 1.87 2.09 1d9jA12 LYS 1 HB3 0.20 -0.01 -0.00 -0.04 1.79 1.95 1d9jA12 LYS 1 HG2 0.23 -0.01 0.04 -0.04 1.46 1.67 1d9jA12 LYS 1 HG3 0.12 0.00 0.04 -0.04 1.46 1.58 1d9jA12 LYS 1 HD2 0.08 0.00 0.02 -0.04 1.69 1.76 1d9jA12 LYS 1 HD3 0.11 0.00 0.01 -0.04 1.68 1.76 1d9jA12 LYS 1 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 1d9jA12 LYS 1 HE3 0.06 0.01 0.01 -0.04 2.99 3.02 1d9jA12 TRP 2 H 0.48 0.16 0.14 -0.55 7.97 8.21 1d9jA12 TRP 2 HA 0.08 0.17 0.50 -0.75 4.62 4.63 1d9jA12 TRP 2 HB2 0.06 0.26 -0.43 -0.04 3.23 3.08 1d9jA12 TRP 2 HB3 0.07 -0.15 -0.03 -0.04 3.23 3.08 1d9jA12 TRP 2 HD1 0.04 0.13 0.17 -0.04 7.22 7.51 1d9jA12 TRP 2 HE1 0.02 0.04 0.06 -0.04 10.20 10.27 1d9jA12 TRP 2 HE3 0.03 -0.03 -0.01 -0.04 7.59 7.54 1d9jA12 TRP 2 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 1d9jA12 TRP 2 HZ3 0.02 0.03 -0.01 -0.04 7.13 7.13 1d9jA12 TRP 2 HH2 0.02 0.03 0.00 -0.04 7.19 7.20 1d9jA12 LYS 3 H -1.42 0.25 0.16 -0.55 8.42 6.85 1d9jA12 LYS 3 HA -0.20 0.09 0.39 -0.75 4.32 3.85 1d9jA12 LYS 3 HB2 -0.41 0.04 0.10 -0.04 1.87 1.56 1d9jA12 LYS 3 HB3 -0.95 0.06 0.16 -0.04 1.79 1.02 1d9jA12 LYS 3 HG2 -2.04 -0.03 0.06 -0.04 1.46 -0.59 1d9jA12 LYS 3 HG3 -0.40 0.04 -0.33 -0.04 1.46 0.73 1d9jA12 LYS 3 HD2 -0.53 0.03 -0.04 -0.04 1.69 1.11 1d9jA12 LYS 3 HD3 -0.40 0.01 -0.05 -0.04 1.68 1.21 1d9jA12 LYS 3 HE2 -1.21 -0.03 0.05 -0.04 2.99 1.76 1d9jA12 LYS 3 HE3 -1.01 0.03 0.01 -0.04 2.99 1.98 1d9jA12 LEU 4 H 0.14 0.03 -0.74 -0.55 8.37 7.26 1d9jA12 LEU 4 HA 0.06 0.06 0.24 -0.75 4.35 3.95 1d9jA12 LEU 4 HB2 0.20 0.05 0.02 -0.04 1.64 1.87 1d9jA12 LEU 4 HB3 0.22 -0.03 -0.04 -0.04 1.64 1.75 1d9jA12 LEU 4 HG -0.11 0.01 -0.38 -0.04 1.64 1.12 1d9jA12 LEU 4 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1d9jA12 LEU 4 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84 1d9jA12 PHE 5 H 0.33 0.41 -0.70 -0.55 8.34 7.83 1d9jA12 PHE 5 HA 0.01 0.02 0.38 -0.75 4.62 4.28 1d9jA12 PHE 5 HB2 -0.02 0.07 0.12 -0.04 3.15 3.27 1d9jA12 PHE 5 HB3 -0.00 -0.00 -0.01 -0.04 3.06 3.00 1d9jA12 PHE 5 HD2 0.02 0.13 0.08 -0.04 7.28 7.48 1d9jA12 PHE 5 HE2 0.03 -0.01 0.02 -0.04 7.38 7.38 1d9jA12 PHE 5 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1d9jA12 LYS 6 H 0.09 0.74 -0.07 -0.55 8.42 8.63 1d9jA12 LYS 6 HA 0.07 0.02 0.44 -0.75 4.32 4.10 1d9jA12 LYS 6 HB2 0.01 -0.03 0.12 -0.04 1.87 1.92 1d9jA12 LYS 6 HB3 0.01 -0.02 0.13 -0.04 1.79 1.86 1d9jA12 LYS 6 HG2 -0.06 0.19 0.02 -0.04 1.46 1.57 1d9jA12 LYS 6 HG3 -0.01 0.04 -0.35 -0.04 1.46 1.10 1d9jA12 LYS 6 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 1d9jA12 LYS 6 HD3 -0.09 -0.03 -0.05 -0.04 1.68 1.47 1d9jA12 LYS 6 HE2 -0.02 0.01 -0.20 -0.04 2.99 2.74 1d9jA12 LYS 6 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1d9jA12 LYS 7 H 0.02 0.62 -0.65 -0.55 8.42 7.86 1d9jA12 LYS 7 HA 0.01 0.10 0.78 -0.75 4.32 4.46 1d9jA12 LYS 7 HB2 0.01 -0.11 -0.03 -0.04 1.87 1.71 1d9jA12 LYS 7 HB3 0.01 0.03 0.04 -0.04 1.79 1.84 1d9jA12 LYS 7 HG2 0.01 0.01 0.13 -0.04 1.46 1.57 1d9jA12 LYS 7 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 1d9jA12 LYS 7 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1d9jA12 LYS 7 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1d9jA12 LYS 7 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1d9jA12 LYS 7 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1d9jA12 ILE 8 H -0.01 0.34 -0.17 -0.55 8.25 7.86 1d9jA12 ILE 8 HA -0.05 0.08 0.53 -0.75 4.18 3.99 1d9jA12 ILE 8 HB -0.06 0.03 0.26 -0.04 1.89 2.07 1d9jA12 ILE 8 HG12 -0.16 0.22 -0.07 -0.04 1.49 1.44 1d9jA12 ILE 8 HG13 -0.49 -0.06 0.02 -0.04 1.21 0.65 1d9jA12 ILE 8 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1d9jA12 ILE 8 HD13 -0.18 -0.00 -0.06 -0.04 0.88 0.60 1d9jA12 GLY 9 H 0.00 0.20 -0.06 -0.55 8.43 8.03 1d9jA12 GLY 9 HA2 0.02 0.04 0.45 -0.51 4.01 4.02 1d9jA12 GLY 9 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 1d9jA12 ILE 10 H 0.06 0.13 0.09 -0.55 8.25 7.98 1d9jA12 ILE 10 HA 0.20 0.27 0.97 -0.75 4.18 4.86 1d9jA12 ILE 10 HB 0.12 0.01 0.01 -0.04 1.89 2.00 1d9jA12 ILE 10 HG12 0.06 -0.04 -0.08 -0.04 1.49 1.40 1d9jA12 ILE 10 HG13 0.06 -0.17 0.15 -0.04 1.21 1.21 1d9jA12 ILE 10 HG23 0.19 0.02 -0.03 -0.04 0.93 1.06 1d9jA12 ILE 10 HD13 0.05 -0.04 0.14 -0.04 0.88 0.98 1d9jA12 GLY 11 H 0.07 0.08 0.16 -0.55 8.43 8.20 1d9jA12 GLY 11 HA2 0.00 0.10 0.40 -0.51 4.01 4.01 1d9jA12 GLY 11 HA3 0.05 0.12 0.34 -0.51 4.01 4.02 1d9jA12 LYS 12 H 0.13 0.07 -0.37 -0.55 8.42 7.70 1d9jA12 LYS 12 HA 0.37 0.09 0.36 -0.75 4.32 4.39 1d9jA12 LYS 12 HB2 0.08 0.04 -0.13 -0.04 1.87 1.82 1d9jA12 LYS 12 HB3 0.09 0.06 0.03 -0.04 1.79 1.92 1d9jA12 LYS 12 HG2 0.16 0.01 -0.05 -0.04 1.46 1.53 1d9jA12 LYS 12 HG3 0.08 -0.05 -0.02 -0.04 1.46 1.43 1d9jA12 LYS 12 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 1d9jA12 LYS 12 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1d9jA12 LYS 12 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1d9jA12 LYS 12 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1d9jA12 PHE 13 H 0.25 0.42 -0.86 -0.55 8.34 7.59 1d9jA12 PHE 13 HA 0.05 0.09 0.49 -0.75 4.62 4.50 1d9jA12 PHE 13 HB2 0.03 -0.05 0.25 -0.04 3.15 3.34 1d9jA12 PHE 13 HB3 0.02 0.00 0.25 -0.04 3.06 3.29 1d9jA12 PHE 13 HD2 0.04 -0.02 0.11 -0.04 7.28 7.37 1d9jA12 PHE 13 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 1d9jA12 PHE 13 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 1d9jA12 LEU 14 H 0.11 0.39 0.07 -0.55 8.37 8.39 1d9jA12 LEU 14 HA -0.08 0.07 0.49 -0.75 4.35 4.08 1d9jA12 LEU 14 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 1d9jA12 LEU 14 HB3 -0.09 0.00 0.06 -0.04 1.64 1.58 1d9jA12 LEU 14 HG -0.11 0.02 0.03 -0.04 1.64 1.54 1d9jA12 LEU 14 HD13 -0.16 0.00 0.04 -0.04 0.93 0.77 1d9jA12 LEU 14 HD23 -0.27 0.00 -0.05 -0.04 0.89 0.54 1d9jA12 HIS 15 H 0.15 0.20 -0.78 -0.55 8.41 7.44 1d9jA12 HIS 15 HA 0.02 0.04 0.36 -0.75 4.63 4.30 1d9jA12 HIS 15 HB2 0.06 0.02 0.06 -0.04 3.26 3.37 1d9jA12 HIS 15 HB3 0.03 0.02 -0.05 -0.04 3.20 3.16 1d9jA12 HIS 15 HD2 0.03 -0.13 -0.34 -0.04 6.97 6.48 1d9jA12 HIS 15 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 1d9jA12 SER 16 H 0.18 0.35 -0.55 -0.55 8.46 7.89 1d9jA12 SER 16 HA 0.11 0.09 0.47 -0.75 4.49 4.41 1d9jA12 SER 16 HB2 0.20 0.07 0.11 -0.04 3.95 4.29 1d9jA12 SER 16 HB3 0.20 0.06 0.10 -0.04 3.93 4.24 1d9jA12 ALA 17 H 0.10 0.27 -0.23 -0.55 8.40 8.00 1d9jA12 ALA 17 HA 0.30 0.08 0.50 -0.75 4.34 4.47 1d9jA12 ALA 17 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1d9jA12 LYS 18 H 0.05 0.23 -0.61 -0.55 8.42 7.53 1d9jA12 LYS 18 HA 0.00 0.08 0.48 -0.75 4.32 4.12 1d9jA12 LYS 18 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1d9jA12 LYS 18 HB3 0.09 0.24 0.10 -0.04 1.79 2.18 1d9jA12 LYS 18 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.47 1d9jA12 LYS 18 HG3 0.00 0.02 -0.00 -0.04 1.46 1.43 1d9jA12 LYS 18 HD2 0.00 -0.00 0.05 -0.04 1.69 1.69 1d9jA12 LYS 18 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 1d9jA12 LYS 18 HE2 0.06 0.00 -0.00 -0.04 2.99 3.00 1d9jA12 LYS 18 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1d9jA12 LYS 19 H -0.18 0.24 -0.47 -0.55 8.42 7.46 1d9jA12 LYS 19 HA -0.25 0.09 0.54 -0.75 4.32 3.94 1d9jA12 LYS 19 HB2 -1.27 0.12 0.04 -0.04 1.87 0.72 1d9jA12 LYS 19 HB3 -0.56 -0.05 0.10 -0.04 1.79 1.23 1d9jA12 LYS 19 HG2 -0.14 -0.05 -0.03 -0.04 1.46 1.20 1d9jA12 LYS 19 HG3 -0.18 0.00 0.12 -0.04 1.46 1.36 1d9jA12 LYS 19 HD2 -0.17 -0.01 0.01 -0.04 1.69 1.49 1d9jA12 LYS 19 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1d9jA12 LYS 19 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.86 1d9jA12 LYS 19 HE3 -0.17 -0.00 0.02 -0.04 2.99 2.80 1d9jA12 PHE 20 H -0.12 0.15 -0.62 -0.55 8.34 7.20 1d9jA12 PHE 20 HA 0.01 0.20 0.67 -0.75 4.62 4.75 1d9jA12 PHE 20 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 1d9jA12 PHE 20 HB3 0.01 -0.03 0.04 -0.04 3.06 3.03 1d9jA12 PHE 20 HD2 0.01 0.03 0.00 -0.04 7.28 7.28 1d9jA12 PHE 20 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 1d9jA12 PHE 20 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24