============================================================================= 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 -9.767 2.314 1.376 -99.200 -91.000 TRP6 2 1.020 -7.797 2.962 0.344 -99.200 -91.000 PHE 5 1.000 -2.378 1.791 6.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA9 LYS 1 HA -0.49 0.02 0.21 -0.75 4.32 3.30 2jmyA9 LYS 1 HB2 -0.57 0.02 -0.11 -0.04 1.87 1.17 2jmyA9 LYS 1 HB3 -0.59 0.04 0.06 -0.04 1.79 1.26 2jmyA9 LYS 1 HG2 -0.55 0.01 0.05 -0.04 1.46 0.92 2jmyA9 LYS 1 HG3 -0.87 -0.05 0.04 -0.04 1.46 0.53 2jmyA9 LYS 1 HD2 -0.32 0.02 0.00 -0.04 1.69 1.35 2jmyA9 LYS 1 HD3 -0.27 0.03 0.01 -0.04 1.68 1.41 2jmyA9 LYS 1 HE2 -0.31 -0.03 0.01 -0.04 2.99 2.62 2jmyA9 LYS 1 HE3 -0.22 0.01 -0.00 -0.04 2.99 2.73 2jmyA9 TRP 2 H -1.82 0.23 0.10 -0.55 7.97 5.93 2jmyA9 TRP 2 HA -0.00 0.25 0.60 -0.75 4.62 4.72 2jmyA9 TRP 2 HB2 0.02 -0.15 0.24 -0.04 3.23 3.31 2jmyA9 TRP 2 HB3 0.00 0.11 0.10 -0.04 3.23 3.40 2jmyA9 TRP 2 HD1 -0.00 0.04 0.05 -0.04 7.22 7.27 2jmyA9 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA9 TRP 2 HE3 0.09 -0.26 0.03 -0.04 7.59 7.41 2jmyA9 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA9 TRP 2 HZ3 0.09 -0.15 -0.03 -0.04 7.13 7.00 2jmyA9 TRP 2 HH2 0.05 0.05 -0.00 -0.04 7.19 7.24 2jmyA9 LYS 3 H 0.32 0.20 0.19 -0.55 8.42 8.58 2jmyA9 LYS 3 HA 0.20 0.26 0.74 -0.75 4.32 4.77 2jmyA9 LYS 3 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 2jmyA9 LYS 3 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 2jmyA9 LYS 3 HG2 0.04 -0.02 0.16 -0.04 1.46 1.60 2jmyA9 LYS 3 HG3 0.05 0.05 0.07 -0.04 1.46 1.58 2jmyA9 LYS 3 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 2jmyA9 LYS 3 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 2jmyA9 LYS 3 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2jmyA9 LYS 3 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.79 2jmyA9 LEU 4 H 0.59 0.04 -0.06 -0.55 8.37 8.39 2jmyA9 LEU 4 HA 0.13 0.27 0.84 -0.75 4.35 4.82 2jmyA9 LEU 4 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.60 2jmyA9 LEU 4 HB3 0.43 0.09 -0.06 -0.04 1.64 2.06 2jmyA9 LEU 4 HG 0.05 0.04 0.02 -0.04 1.64 1.70 2jmyA9 LEU 4 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.67 2jmyA9 LEU 4 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 2jmyA9 PHE 5 H 0.80 0.02 -0.39 -0.55 8.34 8.23 2jmyA9 PHE 5 HA 0.10 0.10 0.32 -0.75 4.62 4.39 2jmyA9 PHE 5 HB2 -0.16 0.09 -0.01 -0.04 3.15 3.03 2jmyA9 PHE 5 HB3 0.08 0.32 -0.48 -0.04 3.06 2.94 2jmyA9 PHE 5 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.12 2jmyA9 PHE 5 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2jmyA9 PHE 5 HZ -0.03 0.00 0.01 -0.04 7.32 7.26 2jmyA9 LYS 6 H 0.29 0.00 -0.91 -0.55 8.42 7.25 2jmyA9 LYS 6 HA -0.00 0.16 0.56 -0.75 4.32 4.28 2jmyA9 LYS 6 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 2jmyA9 LYS 6 HB3 0.21 0.13 0.03 -0.04 1.79 2.11 2jmyA9 LYS 6 HG2 0.15 -0.14 0.08 -0.04 1.46 1.51 2jmyA9 LYS 6 HG3 0.09 0.07 -0.19 -0.04 1.46 1.39 2jmyA9 LYS 6 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 2jmyA9 LYS 6 HD3 0.08 -0.02 0.02 -0.04 1.68 1.71 2jmyA9 LYS 6 HE2 0.04 -0.05 0.04 -0.04 2.99 2.97 2jmyA9 LYS 6 HE3 0.04 0.14 0.05 -0.04 2.99 3.19 2jmyA9 LYS 7 H 0.10 -0.01 -0.47 -0.55 8.42 7.49 2jmyA9 LYS 7 HA 0.01 0.15 0.74 -0.75 4.32 4.46 2jmyA9 LYS 7 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 2jmyA9 LYS 7 HB3 0.04 0.12 0.19 -0.04 1.79 2.10 2jmyA9 LYS 7 HG2 0.04 -0.08 0.10 -0.04 1.46 1.48 2jmyA9 LYS 7 HG3 0.07 0.24 -0.05 -0.04 1.46 1.69 2jmyA9 LYS 7 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 2jmyA9 LYS 7 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2jmyA9 LYS 7 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jmyA9 LYS 7 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.92 2jmyA9 ILE 8 H -0.01 0.36 -0.24 -0.55 8.25 7.81 2jmyA9 ILE 8 HA -0.01 0.17 0.80 -0.75 4.18 4.38 2jmyA9 ILE 8 HB -0.03 0.00 0.06 -0.04 1.89 1.88 2jmyA9 ILE 8 HG12 0.05 0.01 -0.04 -0.04 1.49 1.47 2jmyA9 ILE 8 HG13 0.08 -0.01 -0.14 -0.04 1.21 1.10 2jmyA9 ILE 8 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2jmyA9 ILE 8 HD13 0.18 -0.03 -0.13 -0.04 0.88 0.85 2jmyA9 GLY 9 H -0.22 0.27 -0.21 -0.55 8.43 7.73 2jmyA9 GLY 9 HA2 -0.19 0.10 0.49 -0.51 4.01 3.90 2jmyA9 GLY 9 HA3 -0.30 0.14 0.32 -0.51 4.01 3.66 2jmyA9 ALA 10 H -0.08 0.21 -0.42 -0.55 8.40 7.57 2jmyA9 ALA 10 HA -0.04 0.13 0.50 -0.75 4.34 4.17 2jmyA9 ALA 10 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2jmyA9 VAL 11 H -0.04 0.22 -0.49 -0.55 8.24 7.39 2jmyA9 VAL 11 HA -0.02 0.03 0.32 -0.75 4.13 3.71 2jmyA9 VAL 11 HB -0.02 0.17 0.05 -0.04 2.12 2.27 2jmyA9 VAL 11 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 2jmyA9 VAL 11 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.01 2jmyA9 LEU 12 H -0.05 0.19 -0.85 -0.55 8.37 7.12 2jmyA9 LEU 12 HA -0.03 0.01 0.29 -0.75 4.35 3.87 2jmyA9 LEU 12 HB2 -0.06 -0.05 0.14 -0.04 1.64 1.64 2jmyA9 LEU 12 HB3 -0.05 0.35 0.14 -0.04 1.64 2.04 2jmyA9 LEU 12 HG -0.02 -0.01 -0.09 -0.04 1.64 1.47 2jmyA9 LEU 12 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.89 2jmyA9 LEU 12 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 2jmyA9 LYS 13 H -0.03 0.41 -0.50 -0.55 8.42 7.75 2jmyA9 LYS 13 HA -0.01 0.05 0.53 -0.75 4.32 4.13 2jmyA9 LYS 13 HB2 -0.02 0.23 0.19 -0.04 1.87 2.24 2jmyA9 LYS 13 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2jmyA9 LYS 13 HG2 -0.03 0.05 0.07 -0.04 1.46 1.51 2jmyA9 LYS 13 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 2jmyA9 LYS 13 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2jmyA9 LYS 13 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2jmyA9 LYS 13 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2jmyA9 LYS 13 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.90 2jmyA9 VAL 14 H -0.02 0.31 -0.08 -0.55 8.24 7.91 2jmyA9 VAL 14 HA -0.01 0.04 0.49 -0.75 4.13 3.91 2jmyA9 VAL 14 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2jmyA9 VAL 14 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 2jmyA9 VAL 14 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.92 2jmyA9 LEU 15 H -0.01 0.23 -0.83 -0.55 8.37 7.22 2jmyA9 LEU 15 HA -0.01 0.12 0.60 -0.75 4.35 4.30 2jmyA9 LEU 15 HB2 -0.01 0.20 -0.06 -0.04 1.64 1.72 2jmyA9 LEU 15 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2jmyA9 LEU 15 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 2jmyA9 LEU 15 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jmyA9 LEU 15 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69