============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 2 1.040 -9.849 2.579 0.563 -99.200 -91.000 TRP6 2 1.020 -7.837 3.073 -0.474 -99.200 -91.000 PHE 5 1.000 -2.437 3.168 5.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA13 LYS 1 HA -0.68 0.03 0.23 -0.75 4.32 3.14 2jmyA13 LYS 1 HB2 -0.58 0.05 -0.01 -0.04 1.87 1.29 2jmyA13 LYS 1 HB3 -0.60 0.04 0.06 -0.04 1.79 1.24 2jmyA13 LYS 1 HG2 -1.65 -0.25 0.07 -0.04 1.46 -0.40 2jmyA13 LYS 1 HG3 -0.52 0.04 -0.12 -0.04 1.46 0.82 2jmyA13 LYS 1 HD2 -0.35 0.05 -0.00 -0.04 1.69 1.34 2jmyA13 LYS 1 HD3 -0.54 0.01 0.02 -0.04 1.68 1.13 2jmyA13 LYS 1 HE2 -0.20 0.04 0.01 -0.04 2.99 2.79 2jmyA13 LYS 1 HE3 -0.54 -0.07 0.02 -0.04 2.99 2.36 2jmyA13 TRP 2 H -1.78 0.23 0.10 -0.55 7.97 5.97 2jmyA13 TRP 2 HA 0.02 0.24 0.58 -0.75 4.62 4.71 2jmyA13 TRP 2 HB2 0.02 -0.11 0.23 -0.04 3.23 3.33 2jmyA13 TRP 2 HB3 0.01 0.10 0.10 -0.04 3.23 3.40 2jmyA13 TRP 2 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA13 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA13 TRP 2 HE3 0.09 -0.23 0.01 -0.04 7.59 7.42 2jmyA13 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA13 TRP 2 HZ3 0.09 -0.14 -0.02 -0.04 7.13 7.01 2jmyA13 TRP 2 HH2 0.05 0.05 -0.00 -0.04 7.19 7.24 2jmyA13 LYS 3 H 0.29 0.20 0.18 -0.55 8.42 8.54 2jmyA13 LYS 3 HA 0.18 0.25 0.71 -0.75 4.32 4.71 2jmyA13 LYS 3 HB2 -0.13 0.01 0.09 -0.04 1.87 1.80 2jmyA13 LYS 3 HB3 0.00 0.06 0.12 -0.04 1.79 1.94 2jmyA13 LYS 3 HG2 0.08 -0.08 -0.01 -0.04 1.46 1.41 2jmyA13 LYS 3 HG3 -0.04 0.05 0.04 -0.04 1.46 1.47 2jmyA13 LYS 3 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 2jmyA13 LYS 3 HD3 0.09 0.04 -0.01 -0.04 1.68 1.75 2jmyA13 LYS 3 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2jmyA13 LYS 3 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jmyA13 LEU 4 H 0.59 0.05 -0.08 -0.55 8.37 8.38 2jmyA13 LEU 4 HA 0.13 0.26 0.84 -0.75 4.35 4.82 2jmyA13 LEU 4 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 2jmyA13 LEU 4 HB3 0.48 0.10 -0.08 -0.04 1.64 2.09 2jmyA13 LEU 4 HG 0.05 0.02 0.04 -0.04 1.64 1.71 2jmyA13 LEU 4 HD13 -0.17 0.02 -0.06 -0.04 0.93 0.67 2jmyA13 LEU 4 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2jmyA13 PHE 5 H 0.77 0.04 -0.40 -0.55 8.34 8.19 2jmyA13 PHE 5 HA 0.09 0.11 0.33 -0.75 4.62 4.40 2jmyA13 PHE 5 HB2 -0.14 0.08 -0.02 -0.04 3.15 3.03 2jmyA13 PHE 5 HB3 0.06 0.39 -0.31 -0.04 3.06 3.16 2jmyA13 PHE 5 HD2 -0.05 0.04 -0.07 -0.04 7.28 7.16 2jmyA13 PHE 5 HE2 -0.04 0.00 0.01 -0.04 7.38 7.31 2jmyA13 PHE 5 HZ -0.03 0.00 0.01 -0.04 7.32 7.26 2jmyA13 LYS 6 H 0.27 -0.00 -0.92 -0.55 8.42 7.21 2jmyA13 LYS 6 HA 0.03 0.16 0.59 -0.75 4.32 4.35 2jmyA13 LYS 6 HB2 0.08 0.00 0.06 -0.04 1.87 1.98 2jmyA13 LYS 6 HB3 0.17 0.14 0.04 -0.04 1.79 2.10 2jmyA13 LYS 6 HG2 0.13 -0.13 0.09 -0.04 1.46 1.52 2jmyA13 LYS 6 HG3 0.08 0.08 -0.18 -0.04 1.46 1.40 2jmyA13 LYS 6 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 2jmyA13 LYS 6 HD3 0.05 -0.00 0.03 -0.04 1.68 1.72 2jmyA13 LYS 6 HE2 0.03 -0.03 -0.28 -0.04 2.99 2.68 2jmyA13 LYS 6 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2jmyA13 LYS 7 H 0.10 -0.04 -0.49 -0.55 8.42 7.44 2jmyA13 LYS 7 HA 0.01 0.11 0.65 -0.75 4.32 4.34 2jmyA13 LYS 7 HB2 0.05 0.10 0.27 -0.04 1.87 2.25 2jmyA13 LYS 7 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 2jmyA13 LYS 7 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 2jmyA13 LYS 7 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2jmyA13 LYS 7 HD2 0.00 -0.04 0.17 -0.04 1.69 1.78 2jmyA13 LYS 7 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2jmyA13 LYS 7 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2jmyA13 LYS 7 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2jmyA13 ILE 8 H -0.04 0.15 -0.57 -0.55 8.25 7.25 2jmyA13 ILE 8 HA -0.03 0.16 0.80 -0.75 4.18 4.36 2jmyA13 ILE 8 HB -0.18 0.04 0.08 -0.04 1.89 1.79 2jmyA13 ILE 8 HG12 0.03 -0.00 -0.05 -0.04 1.49 1.42 2jmyA13 ILE 8 HG13 0.07 0.08 -0.17 -0.04 1.21 1.14 2jmyA13 ILE 8 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.67 2jmyA13 ILE 8 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.80 2jmyA13 GLY 9 H -0.20 0.26 -0.20 -0.55 8.43 7.74 2jmyA13 GLY 9 HA2 -0.18 0.09 0.42 -0.51 4.01 3.83 2jmyA13 GLY 9 HA3 -0.17 0.12 0.32 -0.51 4.01 3.76 2jmyA13 ALA 10 H -0.06 0.24 -0.37 -0.55 8.40 7.67 2jmyA13 ALA 10 HA -0.03 0.14 0.52 -0.75 4.34 4.22 2jmyA13 ALA 10 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 2jmyA13 VAL 11 H -0.04 0.20 -0.47 -0.55 8.24 7.38 2jmyA13 VAL 11 HA -0.02 0.02 0.34 -0.75 4.13 3.72 2jmyA13 VAL 11 HB -0.03 0.17 0.10 -0.04 2.12 2.32 2jmyA13 VAL 11 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2jmyA13 VAL 11 HG23 -0.01 -0.02 0.14 -0.04 0.95 1.02 2jmyA13 LEU 12 H -0.05 0.25 -0.81 -0.55 8.37 7.22 2jmyA13 LEU 12 HA -0.03 -0.00 0.30 -0.75 4.35 3.87 2jmyA13 LEU 12 HB2 -0.06 -0.03 0.15 -0.04 1.64 1.65 2jmyA13 LEU 12 HB3 -0.04 0.40 0.15 -0.04 1.64 2.11 2jmyA13 LEU 12 HG -0.02 -0.04 0.06 -0.04 1.64 1.59 2jmyA13 LEU 12 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2jmyA13 LEU 12 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.75 2jmyA13 LYS 13 H -0.02 0.42 -0.52 -0.55 8.42 7.74 2jmyA13 LYS 13 HA -0.01 0.05 0.53 -0.75 4.32 4.13 2jmyA13 LYS 13 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.89 2jmyA13 LYS 13 HB3 -0.01 0.15 0.16 -0.04 1.79 2.04 2jmyA13 LYS 13 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.35 2jmyA13 LYS 13 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.36 2jmyA13 LYS 13 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 2jmyA13 LYS 13 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2jmyA13 LYS 13 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2jmyA13 LYS 13 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2jmyA13 VAL 14 H -0.01 0.34 -0.04 -0.55 8.24 7.97 2jmyA13 VAL 14 HA -0.01 0.03 0.46 -0.75 4.13 3.86 2jmyA13 VAL 14 HB -0.01 -0.04 0.15 -0.04 2.12 2.18 2jmyA13 VAL 14 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.90 2jmyA13 VAL 14 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2jmyA13 LEU 15 H -0.01 0.22 -0.81 -0.55 8.37 7.23 2jmyA13 LEU 15 HA -0.01 0.03 0.31 -0.75 4.35 3.93 2jmyA13 LEU 15 HB2 -0.01 0.14 0.04 -0.04 1.64 1.76 2jmyA13 LEU 15 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 2jmyA13 LEU 15 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 2jmyA13 LEU 15 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2jmyA13 LEU 15 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79