============================================================================= 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 -9.780 2.526 0.970 -99.200 -91.000 TRP6 2 1.020 -7.784 3.059 -0.078 -99.200 -91.000 PHE 5 1.000 -2.423 1.992 5.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA1 LYS 1 HA -0.45 0.03 0.23 -0.75 4.32 3.38 2jmyA1 LYS 1 HB2 -0.54 0.05 0.01 -0.04 1.87 1.35 2jmyA1 LYS 1 HB3 -0.55 0.03 0.06 -0.04 1.79 1.28 2jmyA1 LYS 1 HG2 -1.79 -0.26 0.08 -0.04 1.46 -0.55 2jmyA1 LYS 1 HG3 -0.54 0.04 -0.14 -0.04 1.46 0.78 2jmyA1 LYS 1 HD2 -0.39 0.04 0.01 -0.04 1.69 1.31 2jmyA1 LYS 1 HD3 -0.60 -0.01 0.02 -0.04 1.68 1.06 2jmyA1 LYS 1 HE2 -0.17 -0.00 0.00 -0.04 2.99 2.77 2jmyA1 LYS 1 HE3 -0.23 -0.00 -0.02 -0.04 2.99 2.69 2jmyA1 TRP 2 H -1.81 0.21 0.10 -0.55 7.97 5.93 2jmyA1 TRP 2 HA 0.00 0.25 0.59 -0.75 4.62 4.70 2jmyA1 TRP 2 HB2 0.02 -0.13 0.24 -0.04 3.23 3.32 2jmyA1 TRP 2 HB3 0.00 0.11 0.11 -0.04 3.23 3.40 2jmyA1 TRP 2 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA1 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA1 TRP 2 HE3 0.09 -0.26 0.02 -0.04 7.59 7.40 2jmyA1 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA1 TRP 2 HZ3 0.08 -0.15 -0.03 -0.04 7.13 6.99 2jmyA1 TRP 2 HH2 0.04 0.05 -0.00 -0.04 7.19 7.23 2jmyA1 LYS 3 H 0.32 0.20 0.19 -0.55 8.42 8.57 2jmyA1 LYS 3 HA 0.20 0.26 0.74 -0.75 4.32 4.76 2jmyA1 LYS 3 HB2 0.01 0.01 0.12 -0.04 1.87 1.98 2jmyA1 LYS 3 HB3 -0.07 0.03 0.03 -0.04 1.79 1.75 2jmyA1 LYS 3 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2jmyA1 LYS 3 HG3 0.06 0.00 0.16 -0.04 1.46 1.63 2jmyA1 LYS 3 HD2 0.06 0.04 0.02 -0.04 1.69 1.77 2jmyA1 LYS 3 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2jmyA1 LYS 3 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 2jmyA1 LYS 3 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2jmyA1 LEU 4 H 0.61 0.05 -0.08 -0.55 8.37 8.41 2jmyA1 LEU 4 HA 0.13 0.26 0.84 -0.75 4.35 4.83 2jmyA1 LEU 4 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 2jmyA1 LEU 4 HB3 0.46 0.09 -0.06 -0.04 1.64 2.10 2jmyA1 LEU 4 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 2jmyA1 LEU 4 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.71 2jmyA1 LEU 4 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2jmyA1 PHE 5 H 0.77 0.03 -0.41 -0.55 8.34 8.18 2jmyA1 PHE 5 HA 0.09 0.11 0.32 -0.75 4.62 4.39 2jmyA1 PHE 5 HB2 -0.14 0.10 -0.00 -0.04 3.15 3.07 2jmyA1 PHE 5 HB3 0.09 0.31 -0.44 -0.04 3.06 2.98 2jmyA1 PHE 5 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.13 2jmyA1 PHE 5 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2jmyA1 PHE 5 HZ -0.02 -0.00 0.00 -0.04 7.32 7.26 2jmyA1 LYS 6 H 0.29 0.01 -0.88 -0.55 8.42 7.29 2jmyA1 LYS 6 HA -0.04 0.16 0.56 -0.75 4.32 4.25 2jmyA1 LYS 6 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 2jmyA1 LYS 6 HB3 0.21 0.12 0.03 -0.04 1.79 2.10 2jmyA1 LYS 6 HG2 0.15 -0.14 0.08 -0.04 1.46 1.51 2jmyA1 LYS 6 HG3 0.09 0.08 -0.19 -0.04 1.46 1.40 2jmyA1 LYS 6 HD2 0.05 0.01 -0.01 -0.04 1.69 1.69 2jmyA1 LYS 6 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 2jmyA1 LYS 6 HE2 0.09 -0.05 0.07 -0.04 2.99 3.06 2jmyA1 LYS 6 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 2jmyA1 LYS 7 H 0.10 -0.06 -0.51 -0.55 8.42 7.40 2jmyA1 LYS 7 HA 0.01 0.13 0.68 -0.75 4.32 4.38 2jmyA1 LYS 7 HB2 0.04 0.12 0.20 -0.04 1.87 2.18 2jmyA1 LYS 7 HB3 0.05 -0.00 0.14 -0.04 1.79 1.94 2jmyA1 LYS 7 HG2 0.01 -0.02 0.17 -0.04 1.46 1.57 2jmyA1 LYS 7 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2jmyA1 LYS 7 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2jmyA1 LYS 7 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2jmyA1 LYS 7 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2jmyA1 LYS 7 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2jmyA1 ILE 8 H -0.01 0.38 -0.26 -0.55 8.25 7.81 2jmyA1 ILE 8 HA -0.01 0.16 0.79 -0.75 4.18 4.36 2jmyA1 ILE 8 HB -0.03 0.02 0.06 -0.04 1.89 1.90 2jmyA1 ILE 8 HG12 0.05 0.01 -0.03 -0.04 1.49 1.47 2jmyA1 ILE 8 HG13 0.07 -0.03 -0.17 -0.04 1.21 1.04 2jmyA1 ILE 8 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 2jmyA1 ILE 8 HD13 0.19 -0.03 -0.21 -0.04 0.88 0.78 2jmyA1 GLY 9 H -0.21 0.26 -0.25 -0.55 8.43 7.68 2jmyA1 GLY 9 HA2 -0.19 0.09 0.45 -0.51 4.01 3.84 2jmyA1 GLY 9 HA3 -0.28 0.14 0.32 -0.51 4.01 3.68 2jmyA1 ALA 10 H -0.07 0.24 -0.40 -0.55 8.40 7.62 2jmyA1 ALA 10 HA -0.04 0.12 0.49 -0.75 4.34 4.16 2jmyA1 ALA 10 HB3 -0.02 0.05 0.05 -0.04 1.41 1.44 2jmyA1 VAL 11 H -0.04 0.21 -0.51 -0.55 8.24 7.36 2jmyA1 VAL 11 HA -0.02 0.03 0.33 -0.75 4.13 3.73 2jmyA1 VAL 11 HB -0.02 0.19 0.08 -0.04 2.12 2.33 2jmyA1 VAL 11 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 2jmyA1 VAL 11 HG23 -0.01 -0.01 0.13 -0.04 0.95 1.02 2jmyA1 LEU 12 H -0.05 0.24 -0.78 -0.55 8.37 7.24 2jmyA1 LEU 12 HA -0.03 -0.00 0.30 -0.75 4.35 3.87 2jmyA1 LEU 12 HB2 -0.06 -0.04 0.15 -0.04 1.64 1.66 2jmyA1 LEU 12 HB3 -0.05 0.32 0.15 -0.04 1.64 2.02 2jmyA1 LEU 12 HG -0.02 -0.02 -0.08 -0.04 1.64 1.48 2jmyA1 LEU 12 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 2jmyA1 LEU 12 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2jmyA1 LYS 13 H -0.03 0.38 -0.51 -0.55 8.42 7.71 2jmyA1 LYS 13 HA -0.01 0.04 0.51 -0.75 4.32 4.10 2jmyA1 LYS 13 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.88 2jmyA1 LYS 13 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 2jmyA1 LYS 13 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 2jmyA1 LYS 13 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 2jmyA1 LYS 13 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jmyA1 LYS 13 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jmyA1 LYS 13 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2jmyA1 LYS 13 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jmyA1 VAL 14 H -0.02 0.31 -0.09 -0.55 8.24 7.89 2jmyA1 VAL 14 HA -0.01 0.04 0.48 -0.75 4.13 3.88 2jmyA1 VAL 14 HB -0.01 -0.05 0.09 -0.04 2.12 2.10 2jmyA1 VAL 14 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2jmyA1 VAL 14 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2jmyA1 LEU 15 H -0.01 0.22 -0.82 -0.55 8.37 7.20 2jmyA1 LEU 15 HA -0.01 0.09 0.49 -0.75 4.35 4.17 2jmyA1 LEU 15 HB2 -0.01 0.15 -0.02 -0.04 1.64 1.71 2jmyA1 LEU 15 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 2jmyA1 LEU 15 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 2jmyA1 LEU 15 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2jmyA1 LEU 15 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81