============================================================================= 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 -9.732 2.614 1.133 -99.200 -91.000 TRP6 2 1.020 -7.751 3.147 0.058 -99.200 -91.000 PHE 5 1.000 -2.264 2.048 5.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA15 LYS 1 HA -0.45 0.03 0.23 -0.75 4.32 3.37 2jmyA15 LYS 1 HB2 -0.54 0.05 -0.02 -0.04 1.87 1.32 2jmyA15 LYS 1 HB3 -0.53 0.04 0.06 -0.04 1.79 1.31 2jmyA15 LYS 1 HG2 -1.15 -0.00 0.05 -0.04 1.46 0.32 2jmyA15 LYS 1 HG3 -1.16 -0.09 -0.03 -0.04 1.46 0.14 2jmyA15 LYS 1 HD2 -0.32 -0.00 -0.03 -0.04 1.69 1.30 2jmyA15 LYS 1 HD3 -0.34 0.04 -0.03 -0.04 1.68 1.30 2jmyA15 LYS 1 HE2 -0.34 -0.02 0.01 -0.04 2.99 2.60 2jmyA15 LYS 1 HE3 -0.18 0.03 -0.00 -0.04 2.99 2.79 2jmyA15 TRP 2 H -1.81 0.22 0.10 -0.55 7.97 5.93 2jmyA15 TRP 2 HA 0.00 0.24 0.58 -0.75 4.62 4.69 2jmyA15 TRP 2 HB2 0.02 -0.13 0.24 -0.04 3.23 3.32 2jmyA15 TRP 2 HB3 0.00 0.11 0.11 -0.04 3.23 3.40 2jmyA15 TRP 2 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 2jmyA15 TRP 2 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 2jmyA15 TRP 2 HE3 0.09 -0.26 0.02 -0.04 7.59 7.40 2jmyA15 TRP 2 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2jmyA15 TRP 2 HZ3 0.08 -0.15 -0.03 -0.04 7.13 6.99 2jmyA15 TRP 2 HH2 0.04 0.05 -0.01 -0.04 7.19 7.23 2jmyA15 LYS 3 H 0.31 0.20 0.18 -0.55 8.42 8.56 2jmyA15 LYS 3 HA 0.20 0.25 0.74 -0.75 4.32 4.75 2jmyA15 LYS 3 HB2 -0.10 0.00 0.11 -0.04 1.87 1.84 2jmyA15 LYS 3 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 2jmyA15 LYS 3 HG2 0.06 0.07 0.02 -0.04 1.46 1.57 2jmyA15 LYS 3 HG3 0.09 -0.07 -0.01 -0.04 1.46 1.43 2jmyA15 LYS 3 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2jmyA15 LYS 3 HD3 -0.08 -0.00 0.03 -0.04 1.68 1.59 2jmyA15 LYS 3 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2jmyA15 LYS 3 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2jmyA15 LEU 4 H 0.60 0.05 -0.08 -0.55 8.37 8.39 2jmyA15 LEU 4 HA 0.13 0.26 0.85 -0.75 4.35 4.83 2jmyA15 LEU 4 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 2jmyA15 LEU 4 HB3 0.46 0.09 -0.06 -0.04 1.64 2.09 2jmyA15 LEU 4 HG 0.01 0.04 0.02 -0.04 1.64 1.67 2jmyA15 LEU 4 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.65 2jmyA15 LEU 4 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2jmyA15 PHE 5 H 0.77 0.03 -0.42 -0.55 8.34 8.17 2jmyA15 PHE 5 HA 0.09 0.11 0.32 -0.75 4.62 4.39 2jmyA15 PHE 5 HB2 -0.14 0.09 -0.01 -0.04 3.15 3.06 2jmyA15 PHE 5 HB3 0.09 0.33 -0.42 -0.04 3.06 3.02 2jmyA15 PHE 5 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 2jmyA15 PHE 5 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 2jmyA15 PHE 5 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 2jmyA15 LYS 6 H 0.29 0.02 -0.88 -0.55 8.42 7.29 2jmyA15 LYS 6 HA -0.02 0.16 0.56 -0.75 4.32 4.27 2jmyA15 LYS 6 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 2jmyA15 LYS 6 HB3 0.20 0.12 0.03 -0.04 1.79 2.10 2jmyA15 LYS 6 HG2 0.15 -0.13 0.08 -0.04 1.46 1.51 2jmyA15 LYS 6 HG3 0.08 0.07 -0.17 -0.04 1.46 1.40 2jmyA15 LYS 6 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 2jmyA15 LYS 6 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.63 2jmyA15 LYS 6 HE2 0.09 -0.06 0.08 -0.04 2.99 3.06 2jmyA15 LYS 6 HE3 0.05 -0.02 0.02 -0.04 2.99 3.01 2jmyA15 LYS 7 H 0.10 -0.05 -0.50 -0.55 8.42 7.42 2jmyA15 LYS 7 HA 0.01 0.12 0.66 -0.75 4.32 4.35 2jmyA15 LYS 7 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 2jmyA15 LYS 7 HB3 0.06 -0.03 0.20 -0.04 1.79 1.98 2jmyA15 LYS 7 HG2 0.01 -0.02 0.18 -0.04 1.46 1.58 2jmyA15 LYS 7 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2jmyA15 LYS 7 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 2jmyA15 LYS 7 HD3 0.03 0.04 -0.18 -0.04 1.68 1.54 2jmyA15 LYS 7 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jmyA15 LYS 7 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 2jmyA15 ILE 8 H -0.02 0.29 -0.36 -0.55 8.25 7.61 2jmyA15 ILE 8 HA -0.02 0.16 0.80 -0.75 4.18 4.36 2jmyA15 ILE 8 HB -0.06 0.01 0.07 -0.04 1.89 1.87 2jmyA15 ILE 8 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 2jmyA15 ILE 8 HG13 0.08 -0.01 -0.17 -0.04 1.21 1.07 2jmyA15 ILE 8 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.73 2jmyA15 ILE 8 HD13 0.17 -0.04 -0.17 -0.04 0.88 0.80 2jmyA15 GLY 9 H -0.22 0.26 -0.23 -0.55 8.43 7.69 2jmyA15 GLY 9 HA2 -0.21 0.09 0.45 -0.51 4.01 3.83 2jmyA15 GLY 9 HA3 -0.29 0.12 0.33 -0.51 4.01 3.66 2jmyA15 ALA 10 H -0.07 0.23 -0.39 -0.55 8.40 7.62 2jmyA15 ALA 10 HA -0.04 0.14 0.54 -0.75 4.34 4.23 2jmyA15 ALA 10 HB3 -0.02 0.04 0.04 -0.04 1.41 1.44 2jmyA15 VAL 11 H -0.04 0.23 -0.39 -0.55 8.24 7.49 2jmyA15 VAL 11 HA -0.02 0.03 0.33 -0.75 4.13 3.72 2jmyA15 VAL 11 HB -0.02 0.13 0.07 -0.04 2.12 2.26 2jmyA15 VAL 11 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2jmyA15 VAL 11 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.01 2jmyA15 LEU 12 H -0.05 0.19 -0.85 -0.55 8.37 7.12 2jmyA15 LEU 12 HA -0.03 -0.01 0.28 -0.75 4.35 3.84 2jmyA15 LEU 12 HB2 -0.07 -0.04 0.14 -0.04 1.64 1.63 2jmyA15 LEU 12 HB3 -0.05 0.42 0.13 -0.04 1.64 2.10 2jmyA15 LEU 12 HG -0.03 0.02 -0.10 -0.04 1.64 1.48 2jmyA15 LEU 12 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.88 2jmyA15 LEU 12 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 2jmyA15 LYS 13 H -0.03 0.38 -0.52 -0.55 8.42 7.70 2jmyA15 LYS 13 HA -0.01 0.07 0.55 -0.75 4.32 4.17 2jmyA15 LYS 13 HB2 -0.02 0.20 0.19 -0.04 1.87 2.20 2jmyA15 LYS 13 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 2jmyA15 LYS 13 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 2jmyA15 LYS 13 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.38 2jmyA15 LYS 13 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 2jmyA15 LYS 13 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2jmyA15 LYS 13 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2jmyA15 LYS 13 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.80 2jmyA15 VAL 14 H -0.02 0.28 -0.07 -0.55 8.24 7.88 2jmyA15 VAL 14 HA -0.01 0.03 0.50 -0.75 4.13 3.90 2jmyA15 VAL 14 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 2jmyA15 VAL 14 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2jmyA15 VAL 14 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2jmyA15 LEU 15 H -0.01 0.27 -0.87 -0.55 8.37 7.21 2jmyA15 LEU 15 HA -0.01 0.15 0.70 -0.75 4.35 4.43 2jmyA15 LEU 15 HB2 -0.01 0.21 -0.14 -0.04 1.64 1.66 2jmyA15 LEU 15 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2jmyA15 LEU 15 HG -0.01 0.02 -0.07 -0.04 1.64 1.54 2jmyA15 LEU 15 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 2jmyA15 LEU 15 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84