============================================================================= 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 -13.639 0.321 4.417 -99.200 -91.000 TRP6 2 1.020 -15.870 -0.453 4.005 -99.200 -91.000 PHE 5 1.000 -5.537 -7.433 5.330 -99.200 -91.000 PHE 13 1.000 3.572 -3.722 -3.170 -99.200 -91.000 HIS 15 0.900 9.222 -0.175 5.732 -99.200 -91.000 PHE 20 1.000 13.776 -1.556 -5.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA10 LYS 1 HA 0.20 -0.08 0.20 -0.75 4.32 3.88 1d9jA10 LYS 1 HB2 0.16 -0.04 0.04 -0.04 1.87 1.99 1d9jA10 LYS 1 HB3 0.11 0.01 0.06 -0.04 1.79 1.93 1d9jA10 LYS 1 HG2 0.15 -0.00 0.04 -0.04 1.46 1.61 1d9jA10 LYS 1 HG3 0.10 -0.01 -0.11 -0.04 1.46 1.41 1d9jA10 LYS 1 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1d9jA10 LYS 1 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1d9jA10 LYS 1 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1d9jA10 LYS 1 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1d9jA10 TRP 2 H 0.33 0.07 0.14 -0.55 7.97 7.97 1d9jA10 TRP 2 HA 0.03 0.28 0.73 -0.75 4.62 4.90 1d9jA10 TRP 2 HB2 0.03 0.15 -0.25 -0.04 3.23 3.11 1d9jA10 TRP 2 HB3 0.03 -0.18 0.06 -0.04 3.23 3.10 1d9jA10 TRP 2 HD1 0.01 -0.00 0.04 -0.04 7.22 7.22 1d9jA10 TRP 2 HE1 0.00 0.04 0.03 -0.04 10.20 10.24 1d9jA10 TRP 2 HE3 0.02 0.34 0.27 -0.04 7.59 8.18 1d9jA10 TRP 2 HZ2 0.00 0.01 0.03 -0.04 7.44 7.44 1d9jA10 TRP 2 HZ3 0.01 0.03 0.04 -0.04 7.13 7.17 1d9jA10 TRP 2 HH2 0.01 0.01 0.02 -0.04 7.19 7.19 1d9jA10 LYS 3 H -1.20 0.26 0.16 -0.55 8.42 7.08 1d9jA10 LYS 3 HA -0.20 0.12 0.45 -0.75 4.32 3.94 1d9jA10 LYS 3 HB2 -0.61 0.02 0.14 -0.04 1.87 1.38 1d9jA10 LYS 3 HB3 -0.22 0.04 0.04 -0.04 1.79 1.61 1d9jA10 LYS 3 HG2 -0.28 0.03 0.06 -0.04 1.46 1.23 1d9jA10 LYS 3 HG3 -0.66 0.01 0.04 -0.04 1.46 0.81 1d9jA10 LYS 3 HD2 -0.24 0.02 0.01 -0.04 1.69 1.44 1d9jA10 LYS 3 HD3 -0.31 0.04 0.01 -0.04 1.68 1.39 1d9jA10 LYS 3 HE2 -1.25 -0.02 0.05 -0.04 2.99 1.73 1d9jA10 LYS 3 HE3 -0.39 -0.01 0.03 -0.04 2.99 2.58 1d9jA10 LEU 4 H 0.14 0.05 -0.62 -0.55 8.37 7.39 1d9jA10 LEU 4 HA 0.02 0.09 0.29 -0.75 4.35 4.00 1d9jA10 LEU 4 HB2 0.12 0.05 0.05 -0.04 1.64 1.82 1d9jA10 LEU 4 HB3 0.15 -0.04 0.03 -0.04 1.64 1.73 1d9jA10 LEU 4 HG -0.16 0.02 -0.33 -0.04 1.64 1.13 1d9jA10 LEU 4 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.86 1d9jA10 LEU 4 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1d9jA10 PHE 5 H 0.19 0.30 -0.38 -0.55 8.34 7.90 1d9jA10 PHE 5 HA 0.01 0.09 0.59 -0.75 4.62 4.56 1d9jA10 PHE 5 HB2 0.02 0.03 0.13 -0.04 3.15 3.29 1d9jA10 PHE 5 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.04 1d9jA10 PHE 5 HD2 0.03 -0.02 0.07 -0.04 7.28 7.31 1d9jA10 PHE 5 HE2 0.03 0.01 0.02 -0.04 7.38 7.40 1d9jA10 PHE 5 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 1d9jA10 LYS 6 H 0.06 0.15 -0.27 -0.55 8.42 7.81 1d9jA10 LYS 6 HA 0.02 0.08 0.45 -0.75 4.32 4.11 1d9jA10 LYS 6 HB2 -0.08 0.13 0.25 -0.04 1.87 2.13 1d9jA10 LYS 6 HB3 -0.07 0.01 0.09 -0.04 1.79 1.78 1d9jA10 LYS 6 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1d9jA10 LYS 6 HG3 -0.14 -0.06 0.05 -0.04 1.46 1.27 1d9jA10 LYS 6 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 1d9jA10 LYS 6 HD3 -0.04 0.03 0.06 -0.04 1.68 1.68 1d9jA10 LYS 6 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1d9jA10 LYS 6 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.82 1d9jA10 LYS 7 H -0.01 0.27 -0.53 -0.55 8.42 7.59 1d9jA10 LYS 7 HA -0.08 0.21 0.78 -0.75 4.32 4.48 1d9jA10 LYS 7 HB2 -0.05 0.04 -0.07 -0.04 1.87 1.75 1d9jA10 LYS 7 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 1d9jA10 LYS 7 HG2 -0.07 0.12 -0.13 -0.04 1.46 1.34 1d9jA10 LYS 7 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.26 1d9jA10 LYS 7 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.53 1d9jA10 LYS 7 HD3 -0.09 0.03 0.01 -0.04 1.68 1.59 1d9jA10 LYS 7 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1d9jA10 LYS 7 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1d9jA10 ILE 8 H -0.01 0.33 -0.31 -0.55 8.25 7.72 1d9jA10 ILE 8 HA -0.09 0.02 0.45 -0.75 4.18 3.81 1d9jA10 ILE 8 HB 0.04 0.24 0.22 -0.04 1.89 2.35 1d9jA10 ILE 8 HG12 -0.38 0.20 0.14 -0.04 1.49 1.40 1d9jA10 ILE 8 HG13 -0.75 -0.00 0.09 -0.04 1.21 0.52 1d9jA10 ILE 8 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.81 1d9jA10 ILE 8 HD13 -0.18 -0.03 0.13 -0.04 0.88 0.76 1d9jA10 GLY 9 H -0.11 0.09 -0.86 -0.55 8.43 7.00 1d9jA10 GLY 9 HA2 -0.06 0.04 0.45 -0.51 4.01 3.93 1d9jA10 GLY 9 HA3 -0.59 0.06 0.30 -0.51 4.01 3.27 1d9jA10 ILE 10 H 0.01 0.47 -0.22 -0.55 8.25 7.96 1d9jA10 ILE 10 HA 0.03 0.10 0.54 -0.75 4.18 4.10 1d9jA10 ILE 10 HB -0.14 0.16 -0.46 -0.04 1.89 1.41 1d9jA10 ILE 10 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.36 1d9jA10 ILE 10 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 1d9jA10 ILE 10 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.81 1d9jA10 ILE 10 HD13 -0.06 0.03 0.05 -0.04 0.88 0.86 1d9jA10 GLY 11 H 0.01 0.25 0.16 -0.55 8.43 8.30 1d9jA10 GLY 11 HA2 0.00 0.13 0.46 -0.51 4.01 4.09 1d9jA10 GLY 11 HA3 -0.00 0.06 0.45 -0.51 4.01 4.01 1d9jA10 LYS 12 H 0.07 0.22 0.13 -0.55 8.42 8.29 1d9jA10 LYS 12 HA 0.05 0.15 0.54 -0.75 4.32 4.31 1d9jA10 LYS 12 HB2 0.11 0.04 0.10 -0.04 1.87 2.08 1d9jA10 LYS 12 HB3 0.13 0.04 0.10 -0.04 1.79 2.02 1d9jA10 LYS 12 HG2 0.06 0.05 0.02 -0.04 1.46 1.55 1d9jA10 LYS 12 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 1d9jA10 LYS 12 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 1d9jA10 LYS 12 HD3 0.08 0.01 0.03 -0.04 1.68 1.76 1d9jA10 LYS 12 HE2 0.15 0.01 0.02 -0.04 2.99 3.13 1d9jA10 LYS 12 HE3 0.07 0.00 0.01 -0.04 2.99 3.04 1d9jA10 PHE 13 H 0.27 -0.00 -0.83 -0.55 8.34 7.23 1d9jA10 PHE 13 HA 0.04 0.09 0.35 -0.75 4.62 4.35 1d9jA10 PHE 13 HB2 0.00 -0.20 -0.34 -0.04 3.15 2.57 1d9jA10 PHE 13 HB3 0.00 0.12 -0.17 -0.04 3.06 2.98 1d9jA10 PHE 13 HD2 -0.00 -0.03 -0.06 -0.04 7.28 7.15 1d9jA10 PHE 13 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.32 1d9jA10 PHE 13 HZ -0.00 0.00 -0.00 -0.04 7.32 7.28 1d9jA10 LEU 14 H 0.15 0.47 -0.34 -0.55 8.37 8.10 1d9jA10 LEU 14 HA 0.10 0.06 0.51 -0.75 4.35 4.27 1d9jA10 LEU 14 HB2 0.07 0.28 0.20 -0.04 1.64 2.15 1d9jA10 LEU 14 HB3 0.04 0.00 0.00 -0.04 1.64 1.65 1d9jA10 LEU 14 HG 0.06 -0.03 0.08 -0.04 1.64 1.70 1d9jA10 LEU 14 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1d9jA10 LEU 14 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 1d9jA10 HIS 15 H 0.16 0.20 -0.69 -0.55 8.41 7.53 1d9jA10 HIS 15 HA 0.03 0.06 0.38 -0.75 4.63 4.35 1d9jA10 HIS 15 HB2 0.02 -0.02 0.22 -0.04 3.26 3.44 1d9jA10 HIS 15 HB3 0.01 0.04 0.02 -0.04 3.20 3.21 1d9jA10 HIS 15 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 1d9jA10 HIS 15 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 1d9jA10 SER 16 H 0.10 0.29 -0.46 -0.55 8.46 7.85 1d9jA10 SER 16 HA 0.09 0.09 0.48 -0.75 4.49 4.39 1d9jA10 SER 16 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1d9jA10 SER 16 HB3 0.06 0.10 0.03 -0.04 3.93 4.08 1d9jA10 ALA 17 H 0.13 0.20 -0.30 -0.55 8.40 7.88 1d9jA10 ALA 17 HA 0.27 0.01 0.34 -0.75 4.34 4.21 1d9jA10 ALA 17 HB3 0.10 0.10 0.13 -0.04 1.41 1.70 1d9jA10 LYS 18 H 0.13 0.24 -0.97 -0.55 8.42 7.26 1d9jA10 LYS 18 HA 0.05 0.03 0.39 -0.75 4.32 4.05 1d9jA10 LYS 18 HB2 0.10 0.14 0.08 -0.04 1.87 2.15 1d9jA10 LYS 18 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1d9jA10 LYS 18 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1d9jA10 LYS 18 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1d9jA10 LYS 18 HD2 0.12 0.04 0.03 -0.04 1.69 1.83 1d9jA10 LYS 18 HD3 0.06 -0.04 0.01 -0.04 1.68 1.66 1d9jA10 LYS 18 HE2 0.07 -0.01 -0.13 -0.04 2.99 2.88 1d9jA10 LYS 18 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 1d9jA10 LYS 19 H 0.03 0.82 -0.21 -0.55 8.42 8.50 1d9jA10 LYS 19 HA -0.23 0.06 0.57 -0.75 4.32 3.98 1d9jA10 LYS 19 HB2 -0.24 -0.06 0.10 -0.04 1.87 1.63 1d9jA10 LYS 19 HB3 -0.69 0.13 0.11 -0.04 1.79 1.31 1d9jA10 LYS 19 HG2 -0.95 -0.04 -0.04 -0.04 1.46 0.39 1d9jA10 LYS 19 HG3 -0.66 0.01 0.10 -0.04 1.46 0.87 1d9jA10 LYS 19 HD2 -0.23 -0.03 0.02 -0.04 1.69 1.41 1d9jA10 LYS 19 HD3 -0.21 0.01 0.05 -0.04 1.68 1.49 1d9jA10 LYS 19 HE2 -0.14 0.01 0.01 -0.04 2.99 2.83 1d9jA10 LYS 19 HE3 -0.17 -0.00 0.02 -0.04 2.99 2.79 1d9jA10 PHE 20 H 0.16 0.25 -0.38 -0.55 8.34 7.82 1d9jA10 PHE 20 HA -0.00 0.18 0.66 -0.75 4.62 4.71 1d9jA10 PHE 20 HB2 0.00 0.03 0.07 -0.04 3.15 3.21 1d9jA10 PHE 20 HB3 0.00 -0.03 0.03 -0.04 3.06 3.03 1d9jA10 PHE 20 HD2 -0.01 0.06 -0.11 -0.04 7.28 7.18 1d9jA10 PHE 20 HE2 -0.03 -0.04 -0.08 -0.04 7.38 7.19 1d9jA10 PHE 20 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.16