============================================================================= 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 -4.683 1.835 -3.500 -99.200 -91.000 TRP6 2 1.020 -3.015 1.178 -1.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA15 ILE 2 H 0.13 0.11 -0.01 -0.55 8.25 7.94 1j9vA15 ILE 2 HA -0.10 0.08 0.13 -0.75 4.18 3.53 1j9vA15 ILE 2 HB 0.05 -0.03 0.09 -0.04 1.89 1.95 1j9vA15 ILE 2 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 1j9vA15 ILE 2 HG13 0.00 -0.03 0.00 -0.04 1.21 1.15 1j9vA15 ILE 2 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1j9vA15 ILE 2 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 1j9vA15 TRP 3 H -0.29 0.25 0.04 -0.55 7.97 7.42 1j9vA15 TRP 3 HA 0.00 0.04 0.56 -0.75 4.62 4.46 1j9vA15 TRP 3 HB2 0.00 -0.03 -0.01 -0.04 3.23 3.15 1j9vA15 TRP 3 HB3 0.00 0.10 -0.05 -0.04 3.23 3.24 1j9vA15 TRP 3 HD1 0.00 -0.01 -0.19 -0.04 7.22 6.98 1j9vA15 TRP 3 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.12 1j9vA15 TRP 3 HE3 0.00 -0.06 -0.96 -0.04 7.59 6.53 1j9vA15 TRP 3 HZ2 0.00 -0.05 0.05 -0.04 7.44 7.40 1j9vA15 TRP 3 HZ3 0.00 -0.00 0.05 -0.04 7.13 7.14 1j9vA15 TRP 3 HH2 0.00 -0.10 0.07 -0.04 7.19 7.11 1j9vA15 GLY 4 H 0.17 0.14 0.04 -0.55 8.43 8.24 1j9vA15 GLY 4 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 1j9vA15 GLY 4 HA3 0.08 0.07 0.22 -0.51 4.01 3.86 1j9vA15 SER 6 H 0.26 0.13 -0.03 -0.55 8.46 8.27 1j9vA15 SER 6 HA -0.10 -0.03 0.24 -0.75 4.49 3.85 1j9vA15 SER 6 HB2 -0.37 -0.04 0.10 -0.04 3.95 3.60 1j9vA15 SER 6 HB3 -0.32 -0.00 -0.02 -0.04 3.93 3.54 1j9vA15 GLY 7 H -0.01 0.07 0.00 -0.55 8.43 7.94 1j9vA15 GLY 7 HA2 -0.02 0.20 0.70 -0.51 4.01 4.39 1j9vA15 GLY 7 HA3 -0.01 -0.08 0.35 -0.51 4.01 3.76 1j9vA15 LYS 8 H 0.03 -0.06 0.04 -0.55 8.42 7.86 1j9vA15 LYS 8 HA 0.04 0.21 0.50 -0.75 4.32 4.31 1j9vA15 LYS 8 HB2 0.02 0.14 -0.15 -0.04 1.87 1.84 1j9vA15 LYS 8 HB3 0.02 -0.12 0.06 -0.04 1.79 1.71 1j9vA15 LYS 8 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1j9vA15 LYS 8 HG3 0.02 0.00 -0.14 -0.04 1.46 1.30 1j9vA15 LYS 8 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1j9vA15 LYS 8 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1j9vA15 LYS 8 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1j9vA15 LYS 8 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1j9vA15 LEU 9 H 0.03 0.12 0.13 -0.55 8.37 8.10 1j9vA15 LEU 9 HA 0.04 0.19 0.54 -0.75 4.35 4.36 1j9vA15 LEU 9 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 1j9vA15 LEU 9 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1j9vA15 LEU 9 HG 0.03 0.00 -0.02 -0.04 1.64 1.60 1j9vA15 LEU 9 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 1j9vA15 LEU 9 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1j9vA15 ILE 10 H 0.06 -0.07 -0.15 -0.55 8.25 7.54 1j9vA15 ILE 10 HA 0.09 0.18 0.60 -0.75 4.18 4.30 1j9vA15 ILE 10 HB 0.11 0.03 0.11 -0.04 1.89 2.10 1j9vA15 ILE 10 HG12 0.01 0.09 0.07 -0.04 1.49 1.61 1j9vA15 ILE 10 HG13 0.02 -0.09 0.11 -0.04 1.21 1.21 1j9vA15 ILE 10 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1j9vA15 ILE 10 HD13 -0.01 0.01 0.11 -0.04 0.88 0.94 1j9vA15 ASP 11 H 0.10 0.48 -0.05 -0.55 8.40 8.38 1j9vA15 ASP 11 HA 0.28 0.13 0.71 -0.75 4.63 5.01 1j9vA15 ASP 11 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 1j9vA15 ASP 11 HB3 0.02 0.07 0.06 -0.04 2.70 2.81 1j9vA15 THR 12 H 0.30 0.16 -0.26 -0.55 8.28 7.93 1j9vA15 THR 12 HA -0.02 0.13 0.56 -0.75 4.39 4.32 1j9vA15 THR 12 HB 0.04 0.03 0.03 -0.04 4.32 4.38 1j9vA15 THR 12 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.22 1j9vA15 THR 13 H -0.40 0.06 0.08 -0.55 8.28 7.47 1j9vA15 THR 13 HA -0.29 0.11 0.73 -0.75 4.39 4.19 1j9vA15 THR 13 HB -0.14 -0.02 0.02 -0.04 4.32 4.14 1j9vA15 THR 13 HG23 -0.22 -0.01 0.05 -0.04 1.22 0.99 1j9vA15 ALA 14 H -0.30 0.12 0.07 -0.55 8.40 7.74 1j9vA15 ALA 14 HA -0.40 0.41 0.33 -0.75 4.34 3.93 1j9vA15 ALA 14 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26