============================================================================= 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 -9.872 2.213 1.211 -99.200 -91.000 TRP6 2 1.020 -7.929 2.848 0.123 -99.200 -91.000 PHE 5 1.000 -2.346 1.884 5.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA19 LYS 1 HA -0.45 0.03 0.23 -0.75 4.32 3.38 2jmyA19 LYS 1 HB2 -0.54 0.05 -0.01 -0.04 1.87 1.33 2jmyA19 LYS 1 HB3 -0.54 0.04 0.06 -0.04 1.79 1.30 2jmyA19 LYS 1 HG2 -1.26 -0.01 0.05 -0.04 1.46 0.21 2jmyA19 LYS 1 HG3 -1.14 -0.07 -0.04 -0.04 1.46 0.16 2jmyA19 LYS 1 HD2 -0.35 0.04 -0.02 -0.04 1.69 1.32 2jmyA19 LYS 1 HD3 -0.36 0.02 0.00 -0.04 1.68 1.30 2jmyA19 LYS 1 HE2 -0.20 -0.04 -0.02 -0.04 2.99 2.69 2jmyA19 LYS 1 HE3 -0.21 0.01 -0.08 -0.04 2.99 2.67 2jmyA19 TRP 2 H -1.83 0.21 0.10 -0.55 7.97 5.91 2jmyA19 TRP 2 HA 0.01 0.24 0.58 -0.75 4.62 4.70 2jmyA19 TRP 2 HB2 0.02 -0.13 0.24 -0.04 3.23 3.32 2jmyA19 TRP 2 HB3 0.00 0.11 0.11 -0.04 3.23 3.40 2jmyA19 TRP 2 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA19 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA19 TRP 2 HE3 0.09 -0.26 0.02 -0.04 7.59 7.40 2jmyA19 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA19 TRP 2 HZ3 0.08 -0.15 -0.03 -0.04 7.13 7.00 2jmyA19 TRP 2 HH2 0.04 0.04 -0.00 -0.04 7.19 7.23 2jmyA19 LYS 3 H 0.31 0.20 0.18 -0.55 8.42 8.57 2jmyA19 LYS 3 HA 0.20 0.26 0.74 -0.75 4.32 4.76 2jmyA19 LYS 3 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2jmyA19 LYS 3 HB3 -0.06 0.04 0.03 -0.04 1.79 1.75 2jmyA19 LYS 3 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 2jmyA19 LYS 3 HG3 0.06 0.00 0.15 -0.04 1.46 1.63 2jmyA19 LYS 3 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 2jmyA19 LYS 3 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2jmyA19 LYS 3 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2jmyA19 LYS 3 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2jmyA19 LEU 4 H 0.61 0.05 -0.09 -0.55 8.37 8.40 2jmyA19 LEU 4 HA 0.13 0.27 0.85 -0.75 4.35 4.84 2jmyA19 LEU 4 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 2jmyA19 LEU 4 HB3 0.47 0.09 -0.06 -0.04 1.64 2.10 2jmyA19 LEU 4 HG 0.04 0.02 0.04 -0.04 1.64 1.70 2jmyA19 LEU 4 HD13 -0.20 0.01 -0.05 -0.04 0.93 0.65 2jmyA19 LEU 4 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 2jmyA19 PHE 5 H 0.76 0.04 -0.41 -0.55 8.34 8.17 2jmyA19 PHE 5 HA 0.09 0.10 0.33 -0.75 4.62 4.39 2jmyA19 PHE 5 HB2 -0.13 0.09 -0.00 -0.04 3.15 3.06 2jmyA19 PHE 5 HB3 0.09 0.32 -0.42 -0.04 3.06 3.01 2jmyA19 PHE 5 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.15 2jmyA19 PHE 5 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2jmyA19 PHE 5 HZ -0.02 -0.00 0.00 -0.04 7.32 7.26 2jmyA19 LYS 6 H 0.28 0.01 -0.88 -0.55 8.42 7.28 2jmyA19 LYS 6 HA -0.05 0.16 0.57 -0.75 4.32 4.24 2jmyA19 LYS 6 HB2 0.08 0.01 0.05 -0.04 1.87 1.98 2jmyA19 LYS 6 HB3 0.20 0.12 0.03 -0.04 1.79 2.10 2jmyA19 LYS 6 HG2 0.15 -0.14 0.08 -0.04 1.46 1.50 2jmyA19 LYS 6 HG3 0.08 0.08 -0.19 -0.04 1.46 1.39 2jmyA19 LYS 6 HD2 0.07 -0.01 0.01 -0.04 1.69 1.71 2jmyA19 LYS 6 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 2jmyA19 LYS 6 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 2jmyA19 LYS 6 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 2jmyA19 LYS 7 H 0.10 -0.05 -0.51 -0.55 8.42 7.40 2jmyA19 LYS 7 HA 0.01 0.13 0.67 -0.75 4.32 4.37 2jmyA19 LYS 7 HB2 0.03 0.09 0.17 -0.04 1.87 2.11 2jmyA19 LYS 7 HB3 0.06 -0.03 0.20 -0.04 1.79 1.98 2jmyA19 LYS 7 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2jmyA19 LYS 7 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 2jmyA19 LYS 7 HD2 0.01 0.01 0.10 -0.04 1.69 1.77 2jmyA19 LYS 7 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2jmyA19 LYS 7 HE2 -0.00 -0.03 0.13 -0.04 2.99 3.04 2jmyA19 LYS 7 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 2jmyA19 ILE 8 H -0.01 0.37 -0.27 -0.55 8.25 7.79 2jmyA19 ILE 8 HA -0.01 0.17 0.79 -0.75 4.18 4.37 2jmyA19 ILE 8 HB -0.02 0.01 0.06 -0.04 1.89 1.90 2jmyA19 ILE 8 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 2jmyA19 ILE 8 HG13 0.08 -0.03 -0.16 -0.04 1.21 1.06 2jmyA19 ILE 8 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2jmyA19 ILE 8 HD13 0.17 -0.04 -0.15 -0.04 0.88 0.82 2jmyA19 GLY 9 H -0.22 0.26 -0.25 -0.55 8.43 7.68 2jmyA19 GLY 9 HA2 -0.20 0.09 0.47 -0.51 4.01 3.87 2jmyA19 GLY 9 HA3 -0.30 0.14 0.33 -0.51 4.01 3.66 2jmyA19 ALA 10 H -0.08 0.24 -0.39 -0.55 8.40 7.62 2jmyA19 ALA 10 HA -0.04 0.13 0.50 -0.75 4.34 4.17 2jmyA19 ALA 10 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2jmyA19 VAL 11 H -0.04 0.21 -0.51 -0.55 8.24 7.35 2jmyA19 VAL 11 HA -0.02 0.03 0.33 -0.75 4.13 3.72 2jmyA19 VAL 11 HB -0.02 0.18 0.06 -0.04 2.12 2.30 2jmyA19 VAL 11 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2jmyA19 VAL 11 HG23 -0.01 -0.01 0.13 -0.04 0.95 1.02 2jmyA19 LEU 12 H -0.05 0.20 -0.86 -0.55 8.37 7.11 2jmyA19 LEU 12 HA -0.03 -0.02 0.30 -0.75 4.35 3.86 2jmyA19 LEU 12 HB2 -0.06 -0.06 0.15 -0.04 1.64 1.63 2jmyA19 LEU 12 HB3 -0.05 0.35 0.15 -0.04 1.64 2.05 2jmyA19 LEU 12 HG -0.02 0.01 -0.10 -0.04 1.64 1.48 2jmyA19 LEU 12 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2jmyA19 LEU 12 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 2jmyA19 LYS 13 H -0.03 0.39 -0.48 -0.55 8.42 7.75 2jmyA19 LYS 13 HA -0.01 0.05 0.52 -0.75 4.32 4.12 2jmyA19 LYS 13 HB2 -0.02 0.21 0.20 -0.04 1.87 2.23 2jmyA19 LYS 13 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.70 2jmyA19 LYS 13 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 2jmyA19 LYS 13 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 2jmyA19 LYS 13 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2jmyA19 LYS 13 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 2jmyA19 LYS 13 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2jmyA19 LYS 13 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2jmyA19 VAL 14 H -0.02 0.30 -0.06 -0.55 8.24 7.92 2jmyA19 VAL 14 HA -0.01 0.03 0.47 -0.75 4.13 3.87 2jmyA19 VAL 14 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 2jmyA19 VAL 14 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2jmyA19 VAL 14 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.88 2jmyA19 LEU 15 H -0.01 0.18 -0.80 -0.55 8.37 7.19 2jmyA19 LEU 15 HA -0.01 0.03 0.31 -0.75 4.35 3.93 2jmyA19 LEU 15 HB2 -0.01 0.13 0.05 -0.04 1.64 1.77 2jmyA19 LEU 15 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 2jmyA19 LEU 15 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 2jmyA19 LEU 15 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 2jmyA19 LEU 15 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79