============================================================================= 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 -5.558 -5.371 -3.401 -99.200 -91.000 TRP6 2 1.020 -7.181 -3.945 -2.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA43 ILE 2 H 0.12 0.09 0.06 -0.55 8.25 7.96 1j9vA43 ILE 2 HA -0.03 0.01 0.22 -0.75 4.18 3.63 1j9vA43 ILE 2 HB 0.05 -0.04 0.06 -0.04 1.89 1.91 1j9vA43 ILE 2 HG12 0.03 -0.02 0.00 -0.04 1.49 1.46 1j9vA43 ILE 2 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 1j9vA43 ILE 2 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1j9vA43 ILE 2 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.68 1j9vA43 TRP 3 H -0.16 0.51 0.18 -0.55 7.97 7.95 1j9vA43 TRP 3 HA 0.00 0.01 0.72 -0.75 4.62 4.60 1j9vA43 TRP 3 HB2 0.00 -0.05 0.08 -0.04 3.23 3.22 1j9vA43 TRP 3 HB3 0.00 0.06 -0.00 -0.04 3.23 3.25 1j9vA43 TRP 3 HD1 0.00 -0.02 -0.11 -0.04 7.22 7.05 1j9vA43 TRP 3 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.08 1j9vA43 TRP 3 HE3 0.00 0.02 -0.00 -0.04 7.59 7.57 1j9vA43 TRP 3 HZ2 0.00 0.00 0.01 -0.04 7.44 7.42 1j9vA43 TRP 3 HZ3 0.00 0.12 0.01 -0.04 7.13 7.22 1j9vA43 TRP 3 HH2 0.00 0.04 -0.00 -0.04 7.19 7.19 1j9vA43 GLY 4 H 0.11 0.12 -0.00 -0.55 8.43 8.11 1j9vA43 GLY 4 HA2 0.05 0.04 0.20 -0.51 4.01 3.79 1j9vA43 GLY 4 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 1j9vA43 SER 6 H -0.04 0.38 -0.04 -0.55 8.46 8.22 1j9vA43 SER 6 HA -0.01 -0.07 0.23 -0.75 4.49 3.89 1j9vA43 SER 6 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.92 1j9vA43 SER 6 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1j9vA43 GLY 7 H -0.01 0.21 0.02 -0.55 8.43 8.10 1j9vA43 GLY 7 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 1j9vA43 GLY 7 HA3 -0.02 0.12 0.79 -0.51 4.01 4.39 1j9vA43 LYS 8 H -0.02 0.11 -0.09 -0.55 8.42 7.86 1j9vA43 LYS 8 HA -0.02 0.17 0.48 -0.75 4.32 4.19 1j9vA43 LYS 8 HB2 -0.01 0.13 -0.16 -0.04 1.87 1.78 1j9vA43 LYS 8 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.69 1j9vA43 LYS 8 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1j9vA43 LYS 8 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1j9vA43 LYS 8 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1j9vA43 LYS 8 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1j9vA43 LYS 8 HE2 -0.01 0.13 0.10 -0.04 2.99 3.16 1j9vA43 LYS 8 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1j9vA43 LEU 9 H -0.03 0.14 0.10 -0.55 8.37 8.04 1j9vA43 LEU 9 HA -0.03 0.13 0.45 -0.75 4.35 4.14 1j9vA43 LEU 9 HB2 -0.03 0.02 0.09 -0.04 1.64 1.67 1j9vA43 LEU 9 HB3 -0.03 0.04 0.08 -0.04 1.64 1.68 1j9vA43 LEU 9 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1j9vA43 LEU 9 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1j9vA43 LEU 9 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85 1j9vA43 ILE 10 H -0.04 -0.00 -0.33 -0.55 8.25 7.32 1j9vA43 ILE 10 HA -0.09 0.14 0.69 -0.75 4.18 4.17 1j9vA43 ILE 10 HB -0.06 -0.02 0.03 -0.04 1.89 1.81 1j9vA43 ILE 10 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.38 1j9vA43 ILE 10 HG13 -0.09 0.04 -0.09 -0.04 1.21 1.02 1j9vA43 ILE 10 HG23 -0.04 -0.04 0.09 -0.04 0.93 0.90 1j9vA43 ILE 10 HD13 -0.12 0.01 0.00 -0.04 0.88 0.73 1j9vA43 ASP 11 H -0.10 0.30 -0.18 -0.55 8.40 7.87 1j9vA43 ASP 11 HA -0.10 0.31 0.60 -0.75 4.63 4.68 1j9vA43 ASP 11 HB2 -0.06 0.14 -0.26 -0.04 2.71 2.50 1j9vA43 ASP 11 HB3 -0.06 -0.02 -0.14 -0.04 2.70 2.43 1j9vA43 THR 12 H -0.16 0.06 0.07 -0.55 8.28 7.70 1j9vA43 THR 12 HA -0.22 0.05 0.60 -0.75 4.39 4.06 1j9vA43 THR 12 HB -0.09 0.01 0.09 -0.04 4.32 4.29 1j9vA43 THR 12 HG23 -0.11 0.01 0.12 -0.04 1.22 1.21 1j9vA43 THR 13 H -0.33 0.07 0.04 -0.55 8.28 7.51 1j9vA43 THR 13 HA -1.61 0.13 0.71 -0.75 4.39 2.87 1j9vA43 THR 13 HB -0.21 -0.02 0.17 -0.04 4.32 4.22 1j9vA43 THR 13 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1j9vA43 ALA 14 H -1.67 0.30 0.05 -0.55 8.40 6.54 1j9vA43 ALA 14 HA -0.22 0.08 0.38 -0.75 4.34 3.83 1j9vA43 ALA 14 HB3 -0.19 0.05 -0.17 -0.04 1.41 1.06