============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 -1.338 -6.484 -9.966 -99.200 -91.000 TRP6 2 1.020 -3.255 -7.845 -10.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA49 ILE 2 H -0.56 0.12 0.04 -0.55 8.25 7.29 1j9vA49 ILE 2 HA -0.41 0.05 0.11 -0.75 4.18 3.17 1j9vA49 ILE 2 HB -0.19 -0.00 0.03 -0.04 1.89 1.69 1j9vA49 ILE 2 HG12 -0.21 -0.00 -0.01 -0.04 1.49 1.23 1j9vA49 ILE 2 HG13 -0.13 0.09 -0.02 -0.04 1.21 1.12 1j9vA49 ILE 2 HG23 -0.09 -0.05 -0.27 -0.04 0.93 0.47 1j9vA49 ILE 2 HD13 -0.16 -0.06 -0.12 -0.04 0.88 0.50 1j9vA49 TRP 3 H -0.21 0.54 0.12 -0.55 7.97 7.87 1j9vA49 TRP 3 HA 0.00 0.10 0.81 -0.75 4.62 4.78 1j9vA49 TRP 3 HB2 0.00 0.01 0.18 -0.04 3.23 3.38 1j9vA49 TRP 3 HB3 0.00 -0.00 0.07 -0.04 3.23 3.25 1j9vA49 TRP 3 HD1 0.00 0.06 -0.03 -0.04 7.22 7.21 1j9vA49 TRP 3 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.11 1j9vA49 TRP 3 HE3 0.00 0.01 0.03 -0.04 7.59 7.59 1j9vA49 TRP 3 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 1j9vA49 TRP 3 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1j9vA49 TRP 3 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 1j9vA49 GLY 4 H 0.10 0.17 -0.07 -0.55 8.43 8.08 1j9vA49 GLY 4 HA2 0.07 0.07 0.17 -0.51 4.01 3.81 1j9vA49 GLY 4 HA3 0.07 0.19 0.55 -0.51 4.01 4.30 1j9vA49 SER 6 H 0.01 0.32 0.00 -0.55 8.46 8.24 1j9vA49 SER 6 HA 0.01 -0.06 0.24 -0.75 4.49 3.92 1j9vA49 SER 6 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1j9vA49 SER 6 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 1j9vA49 GLY 7 H 0.01 0.20 0.03 -0.55 8.43 8.13 1j9vA49 GLY 7 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1j9vA49 GLY 7 HA3 0.00 0.11 0.79 -0.51 4.01 4.40 1j9vA49 LYS 8 H 0.00 0.12 -0.08 -0.55 8.42 7.91 1j9vA49 LYS 8 HA 0.00 0.14 0.44 -0.75 4.32 4.15 1j9vA49 LYS 8 HB2 0.00 0.15 -0.11 -0.04 1.87 1.87 1j9vA49 LYS 8 HB3 0.00 -0.09 0.02 -0.04 1.79 1.67 1j9vA49 LYS 8 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1j9vA49 LYS 8 HG3 -0.00 0.01 -0.18 -0.04 1.46 1.25 1j9vA49 LYS 8 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1j9vA49 LYS 8 HD3 0.00 0.04 0.05 -0.04 1.68 1.72 1j9vA49 LYS 8 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1j9vA49 LYS 8 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1j9vA49 LEU 9 H -0.00 0.11 0.10 -0.55 8.37 8.03 1j9vA49 LEU 9 HA -0.01 0.16 0.46 -0.75 4.35 4.21 1j9vA49 LEU 9 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.66 1j9vA49 LEU 9 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1j9vA49 LEU 9 HG -0.00 0.03 0.02 -0.04 1.64 1.64 1j9vA49 LEU 9 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 1j9vA49 LEU 9 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1j9vA49 ILE 10 H -0.00 -0.00 -0.22 -0.55 8.25 7.48 1j9vA49 ILE 10 HA -0.01 0.12 0.68 -0.75 4.18 4.22 1j9vA49 ILE 10 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1j9vA49 ILE 10 HG12 -0.00 0.01 0.09 -0.04 1.49 1.54 1j9vA49 ILE 10 HG13 -0.00 -0.07 0.14 -0.04 1.21 1.24 1j9vA49 ILE 10 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 1j9vA49 ILE 10 HD13 0.00 -0.00 0.09 -0.04 0.88 0.93 1j9vA49 ASP 11 H -0.02 0.28 -0.02 -0.55 8.40 8.10 1j9vA49 ASP 11 HA -0.01 0.19 0.57 -0.75 4.63 4.63 1j9vA49 ASP 11 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 1j9vA49 ASP 11 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 1j9vA49 THR 12 H -0.02 0.24 -0.17 -0.55 8.28 7.78 1j9vA49 THR 12 HA -0.05 0.11 0.62 -0.75 4.39 4.31 1j9vA49 THR 12 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1j9vA49 THR 12 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.14 1j9vA49 THR 13 H -0.07 0.18 -0.19 -0.55 8.28 7.64 1j9vA49 THR 13 HA -0.02 0.13 0.61 -0.75 4.39 4.35 1j9vA49 THR 13 HB 0.03 0.07 0.01 -0.04 4.32 4.39 1j9vA49 THR 13 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1j9vA49 ALA 14 H -0.05 0.18 -0.06 -0.55 8.40 7.93 1j9vA49 ALA 14 HA -0.25 0.13 0.32 -0.75 4.34 3.78 1j9vA49 ALA 14 HB3 -0.08 0.03 0.05 -0.04 1.41 1.36