============================================================================= 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 0.361 -6.802 -5.768 -99.200 -91.000 TRP6 2 1.020 1.118 -7.165 -3.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA35 ILE 2 H -0.10 0.02 0.13 -0.55 8.25 7.75 1j9vA35 ILE 2 HA 0.07 -0.12 0.19 -0.75 4.18 3.57 1j9vA35 ILE 2 HB -0.04 -0.03 0.04 -0.04 1.89 1.82 1j9vA35 ILE 2 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.45 1j9vA35 ILE 2 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.16 1j9vA35 ILE 2 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1j9vA35 ILE 2 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 1j9vA35 TRP 3 H 0.28 0.06 0.05 -0.55 7.97 7.81 1j9vA35 TRP 3 HA 0.00 0.29 0.51 -0.75 4.62 4.66 1j9vA35 TRP 3 HB2 0.00 -0.04 0.13 -0.04 3.23 3.28 1j9vA35 TRP 3 HB3 0.00 -0.02 -0.08 -0.04 3.23 3.09 1j9vA35 TRP 3 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 1j9vA35 TRP 3 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1j9vA35 TRP 3 HE3 0.00 -0.04 -0.30 -0.04 7.59 7.21 1j9vA35 TRP 3 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1j9vA35 TRP 3 HZ3 0.00 0.11 -0.03 -0.04 7.13 7.18 1j9vA35 TRP 3 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1j9vA35 GLY 4 H 0.07 0.64 0.16 -0.55 8.43 8.75 1j9vA35 GLY 4 HA2 0.08 0.14 0.42 -0.51 4.01 4.14 1j9vA35 GLY 4 HA3 0.05 0.04 0.20 -0.51 4.01 3.78 1j9vA35 SER 6 H 0.04 0.24 -0.05 -0.55 8.46 8.15 1j9vA35 SER 6 HA 0.02 -0.05 0.24 -0.75 4.49 3.94 1j9vA35 SER 6 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 1j9vA35 SER 6 HB3 0.03 -0.01 0.04 -0.04 3.93 3.94 1j9vA35 GLY 7 H 0.02 0.22 0.01 -0.55 8.43 8.13 1j9vA35 GLY 7 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1j9vA35 GLY 7 HA3 0.02 0.07 0.72 -0.51 4.01 4.31 1j9vA35 LYS 8 H 0.02 0.04 -0.03 -0.55 8.42 7.90 1j9vA35 LYS 8 HA 0.01 0.17 0.54 -0.75 4.32 4.28 1j9vA35 LYS 8 HB2 0.01 0.13 -0.13 -0.04 1.87 1.84 1j9vA35 LYS 8 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 1j9vA35 LYS 8 HG2 0.01 0.01 -0.13 -0.04 1.46 1.30 1j9vA35 LYS 8 HG3 0.00 0.04 0.04 -0.04 1.46 1.51 1j9vA35 LYS 8 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1j9vA35 LYS 8 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1j9vA35 LYS 8 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1j9vA35 LYS 8 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1j9vA35 LEU 9 H 0.02 0.12 0.11 -0.55 8.37 8.07 1j9vA35 LEU 9 HA 0.03 0.17 0.48 -0.75 4.35 4.28 1j9vA35 LEU 9 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 1j9vA35 LEU 9 HB3 0.03 0.04 0.08 -0.04 1.64 1.74 1j9vA35 LEU 9 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1j9vA35 LEU 9 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1j9vA35 LEU 9 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1j9vA35 ILE 10 H 0.03 -0.05 -0.21 -0.55 8.25 7.47 1j9vA35 ILE 10 HA 0.05 0.09 0.61 -0.75 4.18 4.17 1j9vA35 ILE 10 HB 0.03 0.05 0.05 -0.04 1.89 1.99 1j9vA35 ILE 10 HG12 0.02 0.03 0.06 -0.04 1.49 1.56 1j9vA35 ILE 10 HG13 0.03 -0.18 0.03 -0.04 1.21 1.06 1j9vA35 ILE 10 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1j9vA35 ILE 10 HD13 0.03 0.08 0.07 -0.04 0.88 1.02 1j9vA35 ASP 11 H 0.09 0.25 0.03 -0.55 8.40 8.23 1j9vA35 ASP 11 HA 0.19 0.24 0.49 -0.75 4.63 4.80 1j9vA35 ASP 11 HB2 0.17 0.05 -0.21 -0.04 2.71 2.68 1j9vA35 ASP 11 HB3 0.46 -0.04 0.02 -0.04 2.70 3.10 1j9vA35 THR 12 H 0.06 0.35 0.01 -0.55 8.28 8.16 1j9vA35 THR 12 HA -0.09 0.04 0.62 -0.75 4.39 4.20 1j9vA35 THR 12 HB -0.09 0.01 0.04 -0.04 4.32 4.23 1j9vA35 THR 12 HG23 -0.02 0.00 0.01 -0.04 1.22 1.18 1j9vA35 THR 13 H -0.45 0.17 0.20 -0.55 8.28 7.65 1j9vA35 THR 13 HA -1.92 0.05 0.27 -0.75 4.39 2.03 1j9vA35 THR 13 HB -1.44 0.04 0.10 -0.04 4.32 2.99 1j9vA35 THR 13 HG23 -0.31 -0.00 0.00 -0.04 1.22 0.86 1j9vA35 ALA 14 H -0.29 -0.00 -0.22 -0.55 8.40 7.35 1j9vA35 ALA 14 HA -0.19 0.10 0.36 -0.75 4.34 3.86 1j9vA35 ALA 14 HB3 -0.12 0.00 0.04 -0.04 1.41 1.29