============================================================================= 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 -2.361 -6.171 -9.789 -99.200 -91.000 TRP6 2 1.020 -2.095 -8.357 -8.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA48 ILE 2 H -0.59 0.13 0.04 -0.55 8.25 7.27 1j9vA48 ILE 2 HA -0.45 -0.07 0.15 -0.75 4.18 3.05 1j9vA48 ILE 2 HB -0.20 -0.01 0.05 -0.04 1.89 1.69 1j9vA48 ILE 2 HG12 -0.22 0.00 0.01 -0.04 1.49 1.25 1j9vA48 ILE 2 HG13 -0.13 -0.00 -0.02 -0.04 1.21 1.02 1j9vA48 ILE 2 HG23 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1j9vA48 ILE 2 HD13 -0.17 0.01 -0.01 -0.04 0.88 0.66 1j9vA48 TRP 3 H -0.21 0.14 -0.05 -0.55 7.97 7.30 1j9vA48 TRP 3 HA 0.00 0.16 0.77 -0.75 4.62 4.80 1j9vA48 TRP 3 HB2 0.00 -0.15 0.13 -0.04 3.23 3.17 1j9vA48 TRP 3 HB3 0.00 0.10 0.10 -0.04 3.23 3.39 1j9vA48 TRP 3 HD1 0.00 0.05 -0.06 -0.04 7.22 7.16 1j9vA48 TRP 3 HE1 0.00 -0.02 -0.07 -0.04 10.20 10.08 1j9vA48 TRP 3 HE3 0.00 -0.10 -0.30 -0.04 7.59 7.15 1j9vA48 TRP 3 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.35 1j9vA48 TRP 3 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.06 1j9vA48 TRP 3 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1j9vA48 GLY 4 H 0.06 0.13 -0.18 -0.55 8.43 7.90 1j9vA48 GLY 4 HA2 0.06 0.03 0.20 -0.51 4.01 3.79 1j9vA48 GLY 4 HA3 0.07 0.31 0.69 -0.51 4.01 4.57 1j9vA48 SER 6 H 0.00 0.21 -0.13 -0.55 8.46 7.99 1j9vA48 SER 6 HA 0.00 -0.04 0.21 -0.75 4.49 3.90 1j9vA48 SER 6 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1j9vA48 SER 6 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1j9vA48 GLY 7 H -0.00 0.21 -0.00 -0.55 8.43 8.09 1j9vA48 GLY 7 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1j9vA48 GLY 7 HA3 -0.00 0.12 0.77 -0.51 4.01 4.39 1j9vA48 LYS 8 H -0.00 0.11 -0.11 -0.55 8.42 7.87 1j9vA48 LYS 8 HA -0.01 0.15 0.46 -0.75 4.32 4.16 1j9vA48 LYS 8 HB2 -0.01 0.11 -0.22 -0.04 1.87 1.72 1j9vA48 LYS 8 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1j9vA48 LYS 8 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 1j9vA48 LYS 8 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 1j9vA48 LYS 8 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 1j9vA48 LYS 8 HD3 -0.01 0.01 -0.33 -0.04 1.68 1.31 1j9vA48 LYS 8 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1j9vA48 LYS 8 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1j9vA48 LEU 9 H -0.00 0.12 0.11 -0.55 8.37 8.04 1j9vA48 LEU 9 HA -0.01 0.14 0.44 -0.75 4.35 4.17 1j9vA48 LEU 9 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1j9vA48 LEU 9 HB3 -0.00 -0.01 0.13 -0.04 1.64 1.72 1j9vA48 LEU 9 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1j9vA48 LEU 9 HD13 0.00 0.00 -0.14 -0.04 0.93 0.76 1j9vA48 LEU 9 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1j9vA48 ILE 10 H -0.00 0.02 -0.19 -0.55 8.25 7.53 1j9vA48 ILE 10 HA 0.00 0.18 0.67 -0.75 4.18 4.28 1j9vA48 ILE 10 HB 0.01 0.03 0.10 -0.04 1.89 1.98 1j9vA48 ILE 10 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 1j9vA48 ILE 10 HG13 0.00 -0.08 0.08 -0.04 1.21 1.17 1j9vA48 ILE 10 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1j9vA48 ILE 10 HD13 0.00 0.00 0.06 -0.04 0.88 0.91 1j9vA48 ASP 11 H -0.00 0.46 -0.26 -0.55 8.40 8.05 1j9vA48 ASP 11 HA -0.00 0.21 0.78 -0.75 4.63 4.87 1j9vA48 ASP 11 HB2 -0.01 0.20 -0.07 -0.04 2.71 2.78 1j9vA48 ASP 11 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 1j9vA48 THR 12 H 0.02 0.20 -0.27 -0.55 8.28 7.67 1j9vA48 THR 12 HA 0.03 0.04 0.52 -0.75 4.39 4.23 1j9vA48 THR 12 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1j9vA48 THR 12 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.11 1j9vA48 THR 13 H 0.05 0.21 0.14 -0.55 8.28 8.14 1j9vA48 THR 13 HA 0.15 0.11 0.50 -0.75 4.39 4.40 1j9vA48 THR 13 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1j9vA48 THR 13 HG23 -0.11 0.03 -0.08 -0.04 1.22 1.02 1j9vA48 ALA 14 H 0.24 0.68 0.19 -0.55 8.40 8.96 1j9vA48 ALA 14 HA 0.12 0.12 0.38 -0.75 4.34 4.20 1j9vA48 ALA 14 HB3 0.06 0.01 0.06 -0.04 1.41 1.51