============================================================================= 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 -9.580 3.027 1.049 -99.200 -91.000 TRP6 2 1.020 -7.552 3.437 0.003 -99.200 -91.000 PHE 5 1.000 -2.272 2.178 5.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA18 LYS 1 HA -0.46 0.02 0.22 -0.75 4.32 3.35 2jmyA18 LYS 1 HB2 -0.55 0.03 -0.08 -0.04 1.87 1.23 2jmyA18 LYS 1 HB3 -0.52 0.04 0.06 -0.04 1.79 1.33 2jmyA18 LYS 1 HG2 -0.46 0.06 0.01 -0.04 1.46 1.03 2jmyA18 LYS 1 HG3 -0.94 -0.03 0.06 -0.04 1.46 0.51 2jmyA18 LYS 1 HD2 -2.07 -0.22 0.05 -0.04 1.69 -0.59 2jmyA18 LYS 1 HD3 -0.53 0.05 -0.09 -0.04 1.68 1.07 2jmyA18 LYS 1 HE2 -0.26 0.05 -0.00 -0.04 2.99 2.74 2jmyA18 LYS 1 HE3 -0.38 0.00 0.02 -0.04 2.99 2.60 2jmyA18 TRP 2 H -1.86 0.23 0.10 -0.55 7.97 5.89 2jmyA18 TRP 2 HA -0.00 0.25 0.60 -0.75 4.62 4.71 2jmyA18 TRP 2 HB2 0.02 -0.15 0.24 -0.04 3.23 3.31 2jmyA18 TRP 2 HB3 0.00 0.11 0.11 -0.04 3.23 3.40 2jmyA18 TRP 2 HD1 -0.00 0.04 0.05 -0.04 7.22 7.27 2jmyA18 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA18 TRP 2 HE3 0.09 -0.27 0.02 -0.04 7.59 7.40 2jmyA18 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA18 TRP 2 HZ3 0.09 -0.15 -0.04 -0.04 7.13 6.99 2jmyA18 TRP 2 HH2 0.04 0.04 -0.01 -0.04 7.19 7.23 2jmyA18 LYS 3 H 0.32 0.20 0.19 -0.55 8.42 8.58 2jmyA18 LYS 3 HA 0.20 0.26 0.75 -0.75 4.32 4.77 2jmyA18 LYS 3 HB2 0.05 0.04 0.10 -0.04 1.87 2.01 2jmyA18 LYS 3 HB3 -0.08 0.02 0.08 -0.04 1.79 1.77 2jmyA18 LYS 3 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 2jmyA18 LYS 3 HG3 0.06 -0.00 0.18 -0.04 1.46 1.65 2jmyA18 LYS 3 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2jmyA18 LYS 3 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2jmyA18 LYS 3 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2jmyA18 LYS 3 HE3 0.07 0.00 0.03 -0.04 2.99 3.06 2jmyA18 LEU 4 H 0.59 0.04 -0.07 -0.55 8.37 8.39 2jmyA18 LEU 4 HA 0.12 0.26 0.84 -0.75 4.35 4.82 2jmyA18 LEU 4 HB2 -0.07 -0.03 0.10 -0.04 1.64 1.61 2jmyA18 LEU 4 HB3 0.40 0.09 -0.05 -0.04 1.64 2.04 2jmyA18 LEU 4 HG 0.02 0.04 0.04 -0.04 1.64 1.69 2jmyA18 LEU 4 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.61 2jmyA18 LEU 4 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2jmyA18 PHE 5 H 0.80 0.02 -0.40 -0.55 8.34 8.21 2jmyA18 PHE 5 HA 0.10 0.11 0.32 -0.75 4.62 4.39 2jmyA18 PHE 5 HB2 -0.16 0.09 -0.01 -0.04 3.15 3.03 2jmyA18 PHE 5 HB3 0.09 0.32 -0.47 -0.04 3.06 2.96 2jmyA18 PHE 5 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.12 2jmyA18 PHE 5 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2jmyA18 PHE 5 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 2jmyA18 LYS 6 H 0.30 0.01 -0.89 -0.55 8.42 7.28 2jmyA18 LYS 6 HA -0.01 0.15 0.55 -0.75 4.32 4.26 2jmyA18 LYS 6 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 2jmyA18 LYS 6 HB3 0.21 0.12 0.03 -0.04 1.79 2.11 2jmyA18 LYS 6 HG2 0.15 -0.12 0.09 -0.04 1.46 1.53 2jmyA18 LYS 6 HG3 0.09 0.06 -0.16 -0.04 1.46 1.41 2jmyA18 LYS 6 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2jmyA18 LYS 6 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.61 2jmyA18 LYS 6 HE2 0.06 -0.03 0.06 -0.04 2.99 3.04 2jmyA18 LYS 6 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 2jmyA18 LYS 7 H 0.10 -0.02 -0.47 -0.55 8.42 7.48 2jmyA18 LYS 7 HA 0.01 0.13 0.68 -0.75 4.32 4.38 2jmyA18 LYS 7 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 2jmyA18 LYS 7 HB3 0.05 0.08 0.25 -0.04 1.79 2.13 2jmyA18 LYS 7 HG2 0.07 -0.07 0.06 -0.04 1.46 1.48 2jmyA18 LYS 7 HG3 0.03 0.01 -0.32 -0.04 1.46 1.13 2jmyA18 LYS 7 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2jmyA18 LYS 7 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2jmyA18 LYS 7 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 2jmyA18 LYS 7 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2jmyA18 ILE 8 H -0.01 0.30 -0.36 -0.55 8.25 7.62 2jmyA18 ILE 8 HA -0.02 0.16 0.79 -0.75 4.18 4.36 2jmyA18 ILE 8 HB -0.05 0.01 0.06 -0.04 1.89 1.88 2jmyA18 ILE 8 HG12 0.05 0.01 -0.04 -0.04 1.49 1.46 2jmyA18 ILE 8 HG13 0.07 -0.02 -0.18 -0.04 1.21 1.04 2jmyA18 ILE 8 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 2jmyA18 ILE 8 HD13 0.18 -0.04 -0.17 -0.04 0.88 0.82 2jmyA18 GLY 9 H -0.22 0.29 -0.22 -0.55 8.43 7.72 2jmyA18 GLY 9 HA2 -0.22 0.08 0.42 -0.51 4.01 3.78 2jmyA18 GLY 9 HA3 -0.27 0.13 0.33 -0.51 4.01 3.68 2jmyA18 ALA 10 H -0.07 0.25 -0.38 -0.55 8.40 7.65 2jmyA18 ALA 10 HA -0.04 0.14 0.53 -0.75 4.34 4.21 2jmyA18 ALA 10 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2jmyA18 VAL 11 H -0.04 0.20 -0.48 -0.55 8.24 7.37 2jmyA18 VAL 11 HA -0.02 0.03 0.34 -0.75 4.13 3.73 2jmyA18 VAL 11 HB -0.02 0.17 0.10 -0.04 2.12 2.32 2jmyA18 VAL 11 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2jmyA18 VAL 11 HG23 -0.01 -0.02 0.14 -0.04 0.95 1.02 2jmyA18 LEU 12 H -0.05 0.27 -0.76 -0.55 8.37 7.28 2jmyA18 LEU 12 HA -0.03 -0.01 0.30 -0.75 4.35 3.86 2jmyA18 LEU 12 HB2 -0.05 0.59 0.18 -0.04 1.64 2.32 2jmyA18 LEU 12 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.51 2jmyA18 LEU 12 HG -0.09 0.16 0.15 -0.04 1.64 1.82 2jmyA18 LEU 12 HD13 -0.08 -0.04 0.05 -0.04 0.93 0.82 2jmyA18 LEU 12 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 2jmyA18 LYS 13 H -0.03 0.38 -0.52 -0.55 8.42 7.69 2jmyA18 LYS 13 HA -0.01 0.04 0.52 -0.75 4.32 4.11 2jmyA18 LYS 13 HB2 -0.02 0.24 0.21 -0.04 1.87 2.27 2jmyA18 LYS 13 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2jmyA18 LYS 13 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2jmyA18 LYS 13 HG3 -0.03 0.05 0.10 -0.04 1.46 1.55 2jmyA18 LYS 13 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2jmyA18 LYS 13 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2jmyA18 LYS 13 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2jmyA18 LYS 13 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jmyA18 VAL 14 H -0.02 0.35 -0.04 -0.55 8.24 7.99 2jmyA18 VAL 14 HA -0.01 0.04 0.47 -0.75 4.13 3.88 2jmyA18 VAL 14 HB -0.01 -0.05 0.13 -0.04 2.12 2.16 2jmyA18 VAL 14 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.88 2jmyA18 VAL 14 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.86 2jmyA18 LEU 15 H -0.01 0.22 -0.77 -0.55 8.37 7.25 2jmyA18 LEU 15 HA -0.01 0.04 0.35 -0.75 4.35 3.98 2jmyA18 LEU 15 HB2 -0.01 0.16 0.03 -0.04 1.64 1.78 2jmyA18 LEU 15 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 2jmyA18 LEU 15 HG -0.01 -0.03 0.00 -0.04 1.64 1.57 2jmyA18 LEU 15 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2jmyA18 LEU 15 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81