============================================================================= 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 -9.892 2.235 0.903 -99.200 -91.000 TRP6 2 1.020 -7.938 2.825 -0.192 -99.200 -91.000 PHE 5 1.000 -2.266 2.140 5.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmyA14 LYS 1 HA -0.73 0.02 0.15 -0.75 4.32 3.00 2jmyA14 LYS 1 HB2 -0.30 0.06 0.04 -0.04 1.87 1.63 2jmyA14 LYS 1 HB3 -1.32 -0.24 0.08 -0.04 1.79 0.26 2jmyA14 LYS 1 HG2 -1.13 0.01 0.03 -0.04 1.46 0.34 2jmyA14 LYS 1 HG3 -1.55 -0.01 0.08 -0.04 1.46 -0.06 2jmyA14 LYS 1 HD2 -0.42 0.03 0.04 -0.04 1.69 1.30 2jmyA14 LYS 1 HD3 -0.30 0.03 0.02 -0.04 1.68 1.39 2jmyA14 LYS 1 HE2 -0.30 0.01 0.02 -0.04 2.99 2.68 2jmyA14 LYS 1 HE3 -0.49 -0.02 0.03 -0.04 2.99 2.47 2jmyA14 TRP 2 H -1.70 0.09 0.10 -0.55 7.97 5.91 2jmyA14 TRP 2 HA 0.05 0.27 0.54 -0.75 4.62 4.72 2jmyA14 TRP 2 HB2 0.03 -0.10 0.23 -0.04 3.23 3.35 2jmyA14 TRP 2 HB3 0.02 0.13 0.11 -0.04 3.23 3.44 2jmyA14 TRP 2 HD1 0.01 0.07 0.05 -0.04 7.22 7.31 2jmyA14 TRP 2 HE1 0.01 0.07 0.04 -0.04 10.20 10.28 2jmyA14 TRP 2 HE3 0.09 -0.18 0.01 -0.04 7.59 7.47 2jmyA14 TRP 2 HZ2 0.02 0.08 0.03 -0.04 7.44 7.52 2jmyA14 TRP 2 HZ3 0.08 -0.08 -0.03 -0.04 7.13 7.05 2jmyA14 TRP 2 HH2 0.04 0.09 -0.01 -0.04 7.19 7.27 2jmyA14 LYS 3 H 0.29 0.20 0.18 -0.55 8.42 8.54 2jmyA14 LYS 3 HA 0.19 0.26 0.74 -0.75 4.32 4.75 2jmyA14 LYS 3 HB2 -0.13 0.01 0.09 -0.04 1.87 1.80 2jmyA14 LYS 3 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2jmyA14 LYS 3 HG2 0.08 0.08 -0.02 -0.04 1.46 1.56 2jmyA14 LYS 3 HG3 0.03 -0.06 0.04 -0.04 1.46 1.44 2jmyA14 LYS 3 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 2jmyA14 LYS 3 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 2jmyA14 LYS 3 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2jmyA14 LYS 3 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2jmyA14 LEU 4 H 0.61 0.02 -0.10 -0.55 8.37 8.35 2jmyA14 LEU 4 HA 0.12 0.28 0.87 -0.75 4.35 4.86 2jmyA14 LEU 4 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.61 2jmyA14 LEU 4 HB3 0.47 0.09 -0.07 -0.04 1.64 2.09 2jmyA14 LEU 4 HG -0.01 0.05 0.01 -0.04 1.64 1.65 2jmyA14 LEU 4 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.69 2jmyA14 LEU 4 HD23 0.09 0.02 -0.03 -0.04 0.89 0.92 2jmyA14 PHE 5 H 0.74 0.01 -0.44 -0.55 8.34 8.09 2jmyA14 PHE 5 HA 0.10 0.10 0.33 -0.75 4.62 4.39 2jmyA14 PHE 5 HB2 -0.09 -0.05 -0.01 -0.04 3.15 2.95 2jmyA14 PHE 5 HB3 0.10 0.33 -0.34 -0.04 3.06 3.11 2jmyA14 PHE 5 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 2jmyA14 PHE 5 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.29 2jmyA14 PHE 5 HZ -0.01 -0.03 0.00 -0.04 7.32 7.24 2jmyA14 LYS 6 H 0.22 -0.00 -0.87 -0.55 8.42 7.22 2jmyA14 LYS 6 HA -0.19 0.17 0.57 -0.75 4.32 4.12 2jmyA14 LYS 6 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 2jmyA14 LYS 6 HB3 0.12 0.12 0.04 -0.04 1.79 2.03 2jmyA14 LYS 6 HG2 0.12 -0.16 0.08 -0.04 1.46 1.45 2jmyA14 LYS 6 HG3 0.05 0.07 -0.17 -0.04 1.46 1.37 2jmyA14 LYS 6 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.58 2jmyA14 LYS 6 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 2jmyA14 LYS 6 HE2 0.06 -0.09 0.10 -0.04 2.99 3.02 2jmyA14 LYS 6 HE3 0.02 0.04 0.07 -0.04 2.99 3.08 2jmyA14 LYS 7 H 0.08 -0.08 -0.52 -0.55 8.42 7.34 2jmyA14 LYS 7 HA -0.01 0.11 0.63 -0.75 4.32 4.30 2jmyA14 LYS 7 HB2 0.03 0.11 0.22 -0.04 1.87 2.19 2jmyA14 LYS 7 HB3 0.05 0.01 0.13 -0.04 1.79 1.94 2jmyA14 LYS 7 HG2 0.00 -0.01 0.14 -0.04 1.46 1.56 2jmyA14 LYS 7 HG3 0.00 0.00 0.06 -0.04 1.46 1.49 2jmyA14 LYS 7 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2jmyA14 LYS 7 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2jmyA14 LYS 7 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 2jmyA14 LYS 7 HE3 0.00 -0.03 0.13 -0.04 2.99 3.04 2jmyA14 ILE 8 H -0.02 0.20 -0.47 -0.55 8.25 7.41 2jmyA14 ILE 8 HA -0.00 0.16 0.79 -0.75 4.18 4.38 2jmyA14 ILE 8 HB 0.02 0.02 0.09 -0.04 1.89 1.97 2jmyA14 ILE 8 HG12 0.07 0.01 -0.05 -0.04 1.49 1.48 2jmyA14 ILE 8 HG13 0.11 0.01 -0.18 -0.04 1.21 1.11 2jmyA14 ILE 8 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 2jmyA14 ILE 8 HD13 0.20 -0.04 -0.17 -0.04 0.88 0.82 2jmyA14 GLY 9 H -0.23 0.27 -0.22 -0.55 8.43 7.70 2jmyA14 GLY 9 HA2 -0.17 0.09 0.46 -0.51 4.01 3.87 2jmyA14 GLY 9 HA3 -0.30 0.12 0.33 -0.51 4.01 3.65 2jmyA14 ALA 10 H -0.09 0.25 -0.39 -0.55 8.40 7.63 2jmyA14 ALA 10 HA -0.05 0.14 0.56 -0.75 4.34 4.24 2jmyA14 ALA 10 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2jmyA14 VAL 11 H -0.03 0.24 -0.39 -0.55 8.24 7.50 2jmyA14 VAL 11 HA -0.01 0.04 0.33 -0.75 4.13 3.73 2jmyA14 VAL 11 HB -0.01 0.13 0.07 -0.04 2.12 2.27 2jmyA14 VAL 11 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2jmyA14 VAL 11 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.01 2jmyA14 LEU 12 H -0.04 0.19 -0.87 -0.55 8.37 7.11 2jmyA14 LEU 12 HA -0.02 0.01 0.28 -0.75 4.35 3.87 2jmyA14 LEU 12 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 2jmyA14 LEU 12 HB3 -0.04 0.52 0.14 -0.04 1.64 2.21 2jmyA14 LEU 12 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 2jmyA14 LEU 12 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2jmyA14 LEU 12 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2jmyA14 LYS 13 H -0.03 0.38 -0.50 -0.55 8.42 7.72 2jmyA14 LYS 13 HA -0.01 0.04 0.55 -0.75 4.32 4.15 2jmyA14 LYS 13 HB2 -0.02 0.24 0.20 -0.04 1.87 2.24 2jmyA14 LYS 13 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2jmyA14 LYS 13 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 2jmyA14 LYS 13 HG3 -0.03 0.04 0.09 -0.04 1.46 1.52 2jmyA14 LYS 13 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2jmyA14 LYS 13 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2jmyA14 LYS 13 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 2jmyA14 LYS 13 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2jmyA14 VAL 14 H -0.01 0.31 -0.13 -0.55 8.24 7.86 2jmyA14 VAL 14 HA -0.01 0.04 0.48 -0.75 4.13 3.89 2jmyA14 VAL 14 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 2jmyA14 VAL 14 HG13 -0.00 0.06 -0.03 -0.04 0.97 0.95 2jmyA14 VAL 14 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.93 2jmyA14 LEU 15 H -0.01 0.17 -1.01 -0.55 8.37 6.98 2jmyA14 LEU 15 HA -0.00 0.15 0.68 -0.75 4.35 4.42 2jmyA14 LEU 15 HB2 -0.01 0.18 -0.08 -0.04 1.64 1.69 2jmyA14 LEU 15 HB3 -0.00 0.02 0.04 -0.04 1.64 1.65 2jmyA14 LEU 15 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 2jmyA14 LEU 15 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2jmyA14 LEU 15 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79