============================================================================= 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 -9.860 2.137 1.198 -99.200 -91.000 TRP6 2 1.020 -7.901 2.822 0.168 -99.200 -91.000 PHE 5 1.000 -2.407 1.633 6.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA17 LYS 1 HA -0.46 0.04 0.23 -0.75 4.32 3.38 2jmyA17 LYS 1 HB2 -0.54 0.05 0.01 -0.04 1.87 1.35 2jmyA17 LYS 1 HB3 -0.58 0.03 0.06 -0.04 1.79 1.26 2jmyA17 LYS 1 HG2 -1.65 -0.11 0.06 -0.04 1.46 -0.28 2jmyA17 LYS 1 HG3 -0.67 0.03 -0.21 -0.04 1.46 0.57 2jmyA17 LYS 1 HD2 -0.31 0.04 -0.03 -0.04 1.69 1.35 2jmyA17 LYS 1 HD3 -0.39 0.03 0.00 -0.04 1.68 1.28 2jmyA17 LYS 1 HE2 -0.22 -0.03 -0.00 -0.04 2.99 2.70 2jmyA17 LYS 1 HE3 -0.14 0.04 -0.00 -0.04 2.99 2.85 2jmyA17 TRP 2 H -1.81 0.21 0.10 -0.55 7.97 5.92 2jmyA17 TRP 2 HA 0.01 0.24 0.58 -0.75 4.62 4.69 2jmyA17 TRP 2 HB2 0.02 -0.13 0.24 -0.04 3.23 3.32 2jmyA17 TRP 2 HB3 0.00 0.11 0.11 -0.04 3.23 3.41 2jmyA17 TRP 2 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA17 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA17 TRP 2 HE3 0.09 -0.26 0.02 -0.04 7.59 7.40 2jmyA17 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA17 TRP 2 HZ3 0.08 -0.15 -0.03 -0.04 7.13 6.99 2jmyA17 TRP 2 HH2 0.04 0.05 -0.00 -0.04 7.19 7.23 2jmyA17 LYS 3 H 0.31 0.20 0.18 -0.55 8.42 8.57 2jmyA17 LYS 3 HA 0.20 0.26 0.74 -0.75 4.32 4.76 2jmyA17 LYS 3 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 2jmyA17 LYS 3 HB3 0.02 0.07 0.14 -0.04 1.79 1.98 2jmyA17 LYS 3 HG2 0.09 -0.10 0.01 -0.04 1.46 1.43 2jmyA17 LYS 3 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2jmyA17 LYS 3 HD2 0.04 0.04 -0.00 -0.04 1.69 1.72 2jmyA17 LYS 3 HD3 0.06 0.02 0.04 -0.04 1.68 1.75 2jmyA17 LYS 3 HE2 0.09 0.04 -0.04 -0.04 2.99 3.04 2jmyA17 LYS 3 HE3 0.17 0.03 -0.35 -0.04 2.99 2.80 2jmyA17 LEU 4 H 0.61 0.05 -0.08 -0.55 8.37 8.40 2jmyA17 LEU 4 HA 0.13 0.26 0.84 -0.75 4.35 4.83 2jmyA17 LEU 4 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 2jmyA17 LEU 4 HB3 0.47 0.10 -0.06 -0.04 1.64 2.10 2jmyA17 LEU 4 HG 0.04 0.02 0.04 -0.04 1.64 1.70 2jmyA17 LEU 4 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.65 2jmyA17 LEU 4 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2jmyA17 PHE 5 H 0.76 0.04 -0.42 -0.55 8.34 8.17 2jmyA17 PHE 5 HA 0.09 0.11 0.33 -0.75 4.62 4.39 2jmyA17 PHE 5 HB2 -0.13 0.09 0.00 -0.04 3.15 3.07 2jmyA17 PHE 5 HB3 0.09 0.32 -0.42 -0.04 3.06 3.00 2jmyA17 PHE 5 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.15 2jmyA17 PHE 5 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2jmyA17 PHE 5 HZ -0.02 -0.00 0.00 -0.04 7.32 7.26 2jmyA17 LYS 6 H 0.28 0.02 -0.87 -0.55 8.42 7.29 2jmyA17 LYS 6 HA -0.06 0.16 0.56 -0.75 4.32 4.23 2jmyA17 LYS 6 HB2 0.08 0.01 0.05 -0.04 1.87 1.98 2jmyA17 LYS 6 HB3 0.20 0.12 0.03 -0.04 1.79 2.10 2jmyA17 LYS 6 HG2 0.15 -0.14 0.08 -0.04 1.46 1.50 2jmyA17 LYS 6 HG3 0.08 0.08 -0.19 -0.04 1.46 1.39 2jmyA17 LYS 6 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 2jmyA17 LYS 6 HD3 0.07 -0.01 0.00 -0.04 1.68 1.70 2jmyA17 LYS 6 HE2 0.06 -0.04 0.04 -0.04 2.99 3.01 2jmyA17 LYS 6 HE3 0.05 0.10 0.12 -0.04 2.99 3.23 2jmyA17 LYS 7 H 0.10 -0.06 -0.51 -0.55 8.42 7.40 2jmyA17 LYS 7 HA 0.01 0.13 0.69 -0.75 4.32 4.39 2jmyA17 LYS 7 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2jmyA17 LYS 7 HB3 0.05 -0.01 0.15 -0.04 1.79 1.95 2jmyA17 LYS 7 HG2 0.01 -0.02 0.17 -0.04 1.46 1.58 2jmyA17 LYS 7 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2jmyA17 LYS 7 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2jmyA17 LYS 7 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2jmyA17 LYS 7 HE2 0.02 0.01 -0.13 -0.04 2.99 2.85 2jmyA17 LYS 7 HE3 0.01 -0.03 0.09 -0.04 2.99 3.02 2jmyA17 ILE 8 H -0.01 0.34 -0.29 -0.55 8.25 7.74 2jmyA17 ILE 8 HA -0.01 0.17 0.82 -0.75 4.18 4.41 2jmyA17 ILE 8 HB -0.02 0.01 0.06 -0.04 1.89 1.91 2jmyA17 ILE 8 HG12 0.05 0.01 -0.03 -0.04 1.49 1.47 2jmyA17 ILE 8 HG13 0.08 -0.02 -0.16 -0.04 1.21 1.07 2jmyA17 ILE 8 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2jmyA17 ILE 8 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.84 2jmyA17 GLY 9 H -0.22 0.25 -0.22 -0.55 8.43 7.69 2jmyA17 GLY 9 HA2 -0.19 0.11 0.50 -0.51 4.01 3.92 2jmyA17 GLY 9 HA3 -0.31 0.14 0.33 -0.51 4.01 3.66 2jmyA17 ALA 10 H -0.08 0.22 -0.38 -0.55 8.40 7.61 2jmyA17 ALA 10 HA -0.04 0.15 0.55 -0.75 4.34 4.24 2jmyA17 ALA 10 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 2jmyA17 VAL 11 H -0.04 0.21 -0.47 -0.55 8.24 7.39 2jmyA17 VAL 11 HA -0.02 0.03 0.33 -0.75 4.13 3.72 2jmyA17 VAL 11 HB -0.02 0.15 0.05 -0.04 2.12 2.26 2jmyA17 VAL 11 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2jmyA17 VAL 11 HG23 -0.01 -0.02 0.13 -0.04 0.95 1.02 2jmyA17 LEU 12 H -0.05 0.17 -0.86 -0.55 8.37 7.09 2jmyA17 LEU 12 HA -0.02 0.01 0.29 -0.75 4.35 3.87 2jmyA17 LEU 12 HB2 -0.05 0.59 0.15 -0.04 1.64 2.28 2jmyA17 LEU 12 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2jmyA17 LEU 12 HG -0.07 0.20 0.18 -0.04 1.64 1.91 2jmyA17 LEU 12 HD13 -0.08 -0.01 0.07 -0.04 0.93 0.86 2jmyA17 LEU 12 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.81 2jmyA17 LYS 13 H -0.03 0.33 -0.53 -0.55 8.42 7.64 2jmyA17 LYS 13 HA -0.01 0.06 0.50 -0.75 4.32 4.11 2jmyA17 LYS 13 HB2 -0.02 -0.07 0.15 -0.04 1.87 1.90 2jmyA17 LYS 13 HB3 -0.02 0.10 0.14 -0.04 1.79 1.97 2jmyA17 LYS 13 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 2jmyA17 LYS 13 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 2jmyA17 LYS 13 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 2jmyA17 LYS 13 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2jmyA17 LYS 13 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 2jmyA17 LYS 13 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2jmyA17 VAL 14 H -0.02 0.34 -0.06 -0.55 8.24 7.95 2jmyA17 VAL 14 HA -0.01 0.03 0.47 -0.75 4.13 3.87 2jmyA17 VAL 14 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 2jmyA17 VAL 14 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2jmyA17 VAL 14 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 2jmyA17 LEU 15 H -0.01 0.25 -0.80 -0.55 8.37 7.25 2jmyA17 LEU 15 HA -0.01 0.05 0.36 -0.75 4.35 4.00 2jmyA17 LEU 15 HB2 -0.01 0.14 0.04 -0.04 1.64 1.76 2jmyA17 LEU 15 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2jmyA17 LEU 15 HG -0.01 -0.06 -0.04 -0.04 1.64 1.50 2jmyA17 LEU 15 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jmyA17 LEU 15 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71