============================================================================= 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 -0.022 -7.410 -4.933 -99.200 -91.000 TRP6 2 1.020 -0.861 -7.940 -2.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA40 ILE 2 H -0.39 0.11 0.07 -0.55 8.25 7.49 1j9vA40 ILE 2 HA -0.15 -0.12 0.19 -0.75 4.18 3.35 1j9vA40 ILE 2 HB -0.32 0.12 0.17 -0.04 1.89 1.82 1j9vA40 ILE 2 HG12 -0.16 -0.04 0.06 -0.04 1.49 1.31 1j9vA40 ILE 2 HG13 -0.12 -0.00 0.04 -0.04 1.21 1.08 1j9vA40 ILE 2 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.64 1j9vA40 ILE 2 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.78 1j9vA40 TRP 3 H 0.01 0.15 0.01 -0.55 7.97 7.60 1j9vA40 TRP 3 HA 0.00 0.26 0.59 -0.75 4.62 4.71 1j9vA40 TRP 3 HB2 0.00 -0.03 0.05 -0.04 3.23 3.21 1j9vA40 TRP 3 HB3 0.00 -0.05 -0.08 -0.04 3.23 3.06 1j9vA40 TRP 3 HD1 0.00 -0.03 -0.13 -0.04 7.22 7.02 1j9vA40 TRP 3 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 1j9vA40 TRP 3 HE3 0.00 -0.03 -0.38 -0.04 7.59 7.13 1j9vA40 TRP 3 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 1j9vA40 TRP 3 HZ3 0.00 -0.03 0.02 -0.04 7.13 7.08 1j9vA40 TRP 3 HH2 0.00 -0.05 0.02 -0.04 7.19 7.12 1j9vA40 GLY 4 H 0.15 0.59 0.03 -0.55 8.43 8.66 1j9vA40 GLY 4 HA2 0.07 0.15 0.43 -0.51 4.01 4.16 1j9vA40 GLY 4 HA3 0.06 0.02 0.22 -0.51 4.01 3.80 1j9vA40 SER 6 H 0.03 0.12 -0.05 -0.55 8.46 8.02 1j9vA40 SER 6 HA 0.02 -0.05 0.24 -0.75 4.49 3.95 1j9vA40 SER 6 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 1j9vA40 SER 6 HB3 0.02 -0.02 0.04 -0.04 3.93 3.94 1j9vA40 GLY 7 H 0.01 0.19 -0.02 -0.55 8.43 8.07 1j9vA40 GLY 7 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1j9vA40 GLY 7 HA3 0.01 0.07 0.60 -0.51 4.01 4.17 1j9vA40 LYS 8 H 0.01 0.05 -0.02 -0.55 8.42 7.90 1j9vA40 LYS 8 HA -0.00 0.21 0.71 -0.75 4.32 4.48 1j9vA40 LYS 8 HB2 -0.00 0.08 -0.13 -0.04 1.87 1.78 1j9vA40 LYS 8 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.75 1j9vA40 LYS 8 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1j9vA40 LYS 8 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1j9vA40 LYS 8 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1j9vA40 LYS 8 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1j9vA40 LYS 8 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1j9vA40 LYS 8 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1j9vA40 LEU 9 H -0.00 0.13 0.02 -0.55 8.37 7.98 1j9vA40 LEU 9 HA -0.02 0.21 0.64 -0.75 4.35 4.43 1j9vA40 LEU 9 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1j9vA40 LEU 9 HB3 -0.02 0.03 0.14 -0.04 1.64 1.74 1j9vA40 LEU 9 HG -0.02 -0.04 -0.35 -0.04 1.64 1.19 1j9vA40 LEU 9 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1j9vA40 LEU 9 HD23 -0.03 0.04 0.01 -0.04 0.89 0.86 1j9vA40 ILE 10 H 0.01 0.12 -0.27 -0.55 8.25 7.56 1j9vA40 ILE 10 HA 0.03 0.13 0.70 -0.75 4.18 4.28 1j9vA40 ILE 10 HB 0.03 0.04 0.04 -0.04 1.89 1.96 1j9vA40 ILE 10 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 1j9vA40 ILE 10 HG13 0.01 -0.23 -0.08 -0.04 1.21 0.88 1j9vA40 ILE 10 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1j9vA40 ILE 10 HD13 0.02 0.06 -0.01 -0.04 0.88 0.91 1j9vA40 ASP 11 H 0.05 0.21 -0.12 -0.55 8.40 8.00 1j9vA40 ASP 11 HA 0.15 0.26 0.69 -0.75 4.63 4.98 1j9vA40 ASP 11 HB2 -0.07 -0.01 0.00 -0.04 2.71 2.60 1j9vA40 ASP 11 HB3 0.09 0.03 -0.01 -0.04 2.70 2.78 1j9vA40 THR 12 H 0.14 0.33 -0.08 -0.55 8.28 8.12 1j9vA40 THR 12 HA 0.17 0.08 0.57 -0.75 4.39 4.46 1j9vA40 THR 12 HB 0.04 -0.06 0.02 -0.04 4.32 4.29 1j9vA40 THR 12 HG23 0.06 0.03 -0.02 -0.04 1.22 1.24 1j9vA40 THR 13 H 0.09 0.12 0.18 -0.55 8.28 8.13 1j9vA40 THR 13 HA -0.79 0.33 0.48 -0.75 4.39 3.66 1j9vA40 THR 13 HB -0.22 0.01 0.15 -0.04 4.32 4.22 1j9vA40 THR 13 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 1j9vA40 ALA 14 H -0.08 -0.00 -0.21 -0.55 8.40 7.57 1j9vA40 ALA 14 HA -0.11 0.15 0.32 -0.75 4.34 3.94 1j9vA40 ALA 14 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35