============================================================================= 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 -5.319 -5.264 -2.879 -99.200 -91.000 TRP6 2 1.020 -6.839 -3.476 -3.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA47 ILE 2 H 0.14 0.18 0.10 -0.55 8.25 8.12 1j9vA47 ILE 2 HA 0.05 0.13 0.30 -0.75 4.18 3.91 1j9vA47 ILE 2 HB 0.01 -0.09 -0.03 -0.04 1.89 1.74 1j9vA47 ILE 2 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1j9vA47 ILE 2 HG13 0.05 0.00 0.05 -0.04 1.21 1.27 1j9vA47 ILE 2 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 1j9vA47 ILE 2 HD13 0.05 -0.00 0.01 -0.04 0.88 0.89 1j9vA47 TRP 3 H -0.16 0.24 -0.08 -0.55 7.97 7.43 1j9vA47 TRP 3 HA 0.00 0.11 0.53 -0.75 4.62 4.51 1j9vA47 TRP 3 HB2 0.00 -0.02 0.18 -0.04 3.23 3.35 1j9vA47 TRP 3 HB3 0.00 0.08 -0.13 -0.04 3.23 3.14 1j9vA47 TRP 3 HD1 0.00 -0.01 -0.13 -0.04 7.22 7.04 1j9vA47 TRP 3 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 1j9vA47 TRP 3 HE3 0.00 -0.04 0.09 -0.04 7.59 7.60 1j9vA47 TRP 3 HZ2 0.00 -0.03 -0.10 -0.04 7.44 7.27 1j9vA47 TRP 3 HZ3 0.00 -0.04 0.02 -0.04 7.13 7.07 1j9vA47 TRP 3 HH2 0.00 -0.03 -0.07 -0.04 7.19 7.06 1j9vA47 GLY 4 H -0.16 -0.01 -0.17 -0.55 8.43 7.55 1j9vA47 GLY 4 HA2 -0.07 0.10 0.19 -0.51 4.01 3.72 1j9vA47 GLY 4 HA3 -0.26 0.14 0.14 -0.51 4.01 3.51 1j9vA47 SER 6 H -0.08 0.30 -0.03 -0.55 8.46 8.10 1j9vA47 SER 6 HA -0.04 -0.06 0.24 -0.75 4.49 3.88 1j9vA47 SER 6 HB2 -0.04 0.00 0.04 -0.04 3.95 3.91 1j9vA47 SER 6 HB3 -0.06 -0.09 -0.08 -0.04 3.93 3.67 1j9vA47 GLY 7 H -0.03 0.21 0.03 -0.55 8.43 8.08 1j9vA47 GLY 7 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 1j9vA47 GLY 7 HA3 -0.03 0.11 0.77 -0.51 4.01 4.35 1j9vA47 LYS 8 H -0.03 0.09 -0.06 -0.55 8.42 7.86 1j9vA47 LYS 8 HA -0.02 0.20 0.71 -0.75 4.32 4.45 1j9vA47 LYS 8 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 1j9vA47 LYS 8 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 1j9vA47 LYS 8 HG2 -0.01 0.09 0.03 -0.04 1.46 1.52 1j9vA47 LYS 8 HG3 -0.02 -0.04 -0.35 -0.04 1.46 1.01 1j9vA47 LYS 8 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1j9vA47 LYS 8 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1j9vA47 LYS 8 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1j9vA47 LYS 8 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 1j9vA47 LEU 9 H -0.03 0.15 0.01 -0.55 8.37 7.96 1j9vA47 LEU 9 HA -0.03 0.21 0.72 -0.75 4.35 4.49 1j9vA47 LEU 9 HB2 -0.02 0.00 0.15 -0.04 1.64 1.73 1j9vA47 LEU 9 HB3 -0.02 0.03 0.15 -0.04 1.64 1.76 1j9vA47 LEU 9 HG -0.01 0.02 0.00 -0.04 1.64 1.61 1j9vA47 LEU 9 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 1j9vA47 LEU 9 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.67 1j9vA47 ILE 10 H -0.05 0.17 -0.52 -0.55 8.25 7.31 1j9vA47 ILE 10 HA -0.07 0.14 0.61 -0.75 4.18 4.10 1j9vA47 ILE 10 HB -0.05 0.07 -0.13 -0.04 1.89 1.74 1j9vA47 ILE 10 HG12 -0.07 0.05 0.04 -0.04 1.49 1.47 1j9vA47 ILE 10 HG13 -0.12 -0.01 -0.02 -0.04 1.21 1.02 1j9vA47 ILE 10 HG23 -0.06 -0.05 -0.04 -0.04 0.93 0.74 1j9vA47 ILE 10 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 1j9vA47 ASP 11 H -0.09 0.22 -0.15 -0.55 8.40 7.83 1j9vA47 ASP 11 HA -0.16 0.25 0.62 -0.75 4.63 4.58 1j9vA47 ASP 11 HB2 -0.06 0.04 0.04 -0.04 2.71 2.69 1j9vA47 ASP 11 HB3 -0.07 -0.07 0.10 -0.04 2.70 2.62 1j9vA47 THR 12 H -0.34 0.40 -0.32 -0.55 8.28 7.47 1j9vA47 THR 12 HA -1.21 -0.01 0.55 -0.75 4.39 2.97 1j9vA47 THR 12 HB -0.24 0.09 -0.06 -0.04 4.32 4.07 1j9vA47 THR 12 HG23 -0.18 -0.02 -0.04 -0.04 1.22 0.95 1j9vA47 THR 13 H -0.46 0.11 0.07 -0.55 8.28 7.44 1j9vA47 THR 13 HA -0.70 0.15 0.69 -0.75 4.39 3.78 1j9vA47 THR 13 HB -0.16 -0.01 0.13 -0.04 4.32 4.24 1j9vA47 THR 13 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1j9vA47 ALA 14 H -0.20 0.20 0.06 -0.55 8.40 7.92 1j9vA47 ALA 14 HA -0.11 0.20 0.11 -0.75 4.34 3.79 1j9vA47 ALA 14 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35