============================================================================= 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 -9.868 1.957 1.763 -99.200 -91.000 TRP6 2 1.020 -7.999 2.726 0.633 -99.200 -91.000 PHE 5 1.000 -2.167 1.707 6.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA10 LYS 1 HA -0.42 0.02 0.22 -0.75 4.32 3.39 2jmyA10 LYS 1 HB2 -0.54 0.04 -0.06 -0.04 1.87 1.27 2jmyA10 LYS 1 HB3 -0.50 0.04 0.06 -0.04 1.79 1.35 2jmyA10 LYS 1 HG2 -1.51 -0.17 0.07 -0.04 1.46 -0.18 2jmyA10 LYS 1 HG3 -0.57 0.04 -0.03 -0.04 1.46 0.86 2jmyA10 LYS 1 HD2 -0.32 0.04 0.01 -0.04 1.69 1.38 2jmyA10 LYS 1 HD3 -0.39 0.02 0.03 -0.04 1.68 1.30 2jmyA10 LYS 1 HE2 -0.64 -0.05 0.03 -0.04 2.99 2.29 2jmyA10 LYS 1 HE3 -0.38 -0.00 0.02 -0.04 2.99 2.59 2jmyA10 TRP 2 H -1.82 0.22 0.10 -0.55 7.97 5.93 2jmyA10 TRP 2 HA -0.01 0.25 0.58 -0.75 4.62 4.69 2jmyA10 TRP 2 HB2 0.02 -0.13 0.24 -0.04 3.23 3.32 2jmyA10 TRP 2 HB3 -0.00 0.11 0.11 -0.04 3.23 3.40 2jmyA10 TRP 2 HD1 -0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA10 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA10 TRP 2 HE3 0.09 -0.25 0.02 -0.04 7.59 7.41 2jmyA10 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA10 TRP 2 HZ3 0.09 -0.15 -0.02 -0.04 7.13 7.00 2jmyA10 TRP 2 HH2 0.04 0.05 -0.00 -0.04 7.19 7.24 2jmyA10 LYS 3 H 0.31 0.20 0.18 -0.55 8.42 8.57 2jmyA10 LYS 3 HA 0.20 0.25 0.73 -0.75 4.32 4.75 2jmyA10 LYS 3 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 2jmyA10 LYS 3 HB3 -0.08 0.03 0.05 -0.04 1.79 1.75 2jmyA10 LYS 3 HG2 0.05 -0.01 0.17 -0.04 1.46 1.63 2jmyA10 LYS 3 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 2jmyA10 LYS 3 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2jmyA10 LYS 3 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 2jmyA10 LYS 3 HE2 -0.03 -0.05 -0.13 -0.04 2.99 2.74 2jmyA10 LYS 3 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2jmyA10 LEU 4 H 0.60 0.05 -0.08 -0.55 8.37 8.40 2jmyA10 LEU 4 HA 0.13 0.27 0.84 -0.75 4.35 4.83 2jmyA10 LEU 4 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 2jmyA10 LEU 4 HB3 0.46 0.09 -0.06 -0.04 1.64 2.09 2jmyA10 LEU 4 HG 0.06 0.03 0.03 -0.04 1.64 1.72 2jmyA10 LEU 4 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 2jmyA10 LEU 4 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2jmyA10 PHE 5 H 0.77 0.03 -0.40 -0.55 8.34 8.19 2jmyA10 PHE 5 HA 0.09 0.11 0.32 -0.75 4.62 4.39 2jmyA10 PHE 5 HB2 -0.13 0.06 -0.02 -0.04 3.15 3.02 2jmyA10 PHE 5 HB3 0.09 0.34 -0.43 -0.04 3.06 3.02 2jmyA10 PHE 5 HD2 -0.04 0.02 -0.12 -0.04 7.28 7.11 2jmyA10 PHE 5 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2jmyA10 PHE 5 HZ -0.02 0.00 0.01 -0.04 7.32 7.26 2jmyA10 LYS 6 H 0.30 0.01 -0.89 -0.55 8.42 7.29 2jmyA10 LYS 6 HA 0.02 0.16 0.56 -0.75 4.32 4.31 2jmyA10 LYS 6 HB2 0.10 0.01 0.05 -0.04 1.87 1.99 2jmyA10 LYS 6 HB3 0.21 0.13 0.03 -0.04 1.79 2.12 2jmyA10 LYS 6 HG2 0.15 -0.14 0.08 -0.04 1.46 1.51 2jmyA10 LYS 6 HG3 0.09 0.08 -0.19 -0.04 1.46 1.40 2jmyA10 LYS 6 HD2 0.08 -0.02 0.02 -0.04 1.69 1.73 2jmyA10 LYS 6 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2jmyA10 LYS 6 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 2jmyA10 LYS 6 HE3 0.04 -0.04 -0.18 -0.04 2.99 2.77 2jmyA10 LYS 7 H 0.11 -0.03 -0.50 -0.55 8.42 7.45 2jmyA10 LYS 7 HA 0.01 0.13 0.68 -0.75 4.32 4.39 2jmyA10 LYS 7 HB2 0.04 0.09 0.17 -0.04 1.87 2.12 2jmyA10 LYS 7 HB3 0.06 -0.02 0.19 -0.04 1.79 1.98 2jmyA10 LYS 7 HG2 0.01 -0.03 0.18 -0.04 1.46 1.58 2jmyA10 LYS 7 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2jmyA10 LYS 7 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2jmyA10 LYS 7 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2jmyA10 LYS 7 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2jmyA10 LYS 7 HE3 0.03 0.06 -0.39 -0.04 2.99 2.65 2jmyA10 ILE 8 H -0.01 0.35 -0.28 -0.55 8.25 7.76 2jmyA10 ILE 8 HA -0.02 0.17 0.80 -0.75 4.18 4.37 2jmyA10 ILE 8 HB -0.06 0.01 0.06 -0.04 1.89 1.86 2jmyA10 ILE 8 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 2jmyA10 ILE 8 HG13 0.08 0.00 -0.14 -0.04 1.21 1.11 2jmyA10 ILE 8 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.73 2jmyA10 ILE 8 HD13 0.14 -0.03 -0.12 -0.04 0.88 0.83 2jmyA10 GLY 9 H -0.22 0.26 -0.24 -0.55 8.43 7.69 2jmyA10 GLY 9 HA2 -0.21 0.10 0.51 -0.51 4.01 3.90 2jmyA10 GLY 9 HA3 -0.31 0.14 0.33 -0.51 4.01 3.65 2jmyA10 ALA 10 H -0.07 0.23 -0.40 -0.55 8.40 7.61 2jmyA10 ALA 10 HA -0.04 0.15 0.57 -0.75 4.34 4.26 2jmyA10 ALA 10 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 2jmyA10 VAL 11 H -0.03 0.25 -0.37 -0.55 8.24 7.53 2jmyA10 VAL 11 HA -0.02 0.05 0.33 -0.75 4.13 3.73 2jmyA10 VAL 11 HB -0.02 0.11 0.04 -0.04 2.12 2.21 2jmyA10 VAL 11 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2jmyA10 VAL 11 HG23 -0.01 -0.00 0.10 -0.04 0.95 1.00 2jmyA10 LEU 12 H -0.05 0.16 -0.88 -0.55 8.37 7.06 2jmyA10 LEU 12 HA -0.03 -0.01 0.28 -0.75 4.35 3.84 2jmyA10 LEU 12 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.65 2jmyA10 LEU 12 HB3 -0.06 0.52 0.11 -0.04 1.64 2.17 2jmyA10 LEU 12 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 2jmyA10 LEU 12 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2jmyA10 LEU 12 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.87 2jmyA10 LYS 13 H -0.03 0.44 -0.58 -0.55 8.42 7.69 2jmyA10 LYS 13 HA -0.01 0.06 0.59 -0.75 4.32 4.19 2jmyA10 LYS 13 HB2 -0.02 0.23 0.20 -0.04 1.87 2.24 2jmyA10 LYS 13 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2jmyA10 LYS 13 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2jmyA10 LYS 13 HG3 -0.02 0.00 0.09 -0.04 1.46 1.49 2jmyA10 LYS 13 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jmyA10 LYS 13 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jmyA10 LYS 13 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jmyA10 LYS 13 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2jmyA10 VAL 14 H -0.02 0.33 -0.05 -0.55 8.24 7.96 2jmyA10 VAL 14 HA -0.01 0.06 0.51 -0.75 4.13 3.94 2jmyA10 VAL 14 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 2jmyA10 VAL 14 HG13 -0.01 -0.02 0.08 -0.04 0.97 0.99 2jmyA10 VAL 14 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 2jmyA10 LEU 15 H -0.01 0.13 -0.89 -0.55 8.37 7.05 2jmyA10 LEU 15 HA -0.01 0.15 0.68 -0.75 4.35 4.41 2jmyA10 LEU 15 HB2 -0.01 0.22 -0.12 -0.04 1.64 1.69 2jmyA10 LEU 15 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 2jmyA10 LEU 15 HG -0.01 -0.03 0.01 -0.04 1.64 1.58 2jmyA10 LEU 15 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.80 2jmyA10 LEU 15 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77