============================================================================= 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 -4.668 1.991 -3.313 -99.200 -91.000 TRP6 2 1.020 -3.046 1.191 -1.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA17 ILE 2 H 0.11 0.11 -0.01 -0.55 8.25 7.91 1j9vA17 ILE 2 HA -0.10 0.06 0.12 -0.75 4.18 3.51 1j9vA17 ILE 2 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 1j9vA17 ILE 2 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 1j9vA17 ILE 2 HG13 0.00 -0.03 0.00 -0.04 1.21 1.15 1j9vA17 ILE 2 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1j9vA17 ILE 2 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.80 1j9vA17 TRP 3 H -0.27 0.27 0.06 -0.55 7.97 7.48 1j9vA17 TRP 3 HA 0.00 0.03 0.55 -0.75 4.62 4.45 1j9vA17 TRP 3 HB2 0.00 -0.04 -0.01 -0.04 3.23 3.14 1j9vA17 TRP 3 HB3 0.00 0.10 -0.04 -0.04 3.23 3.25 1j9vA17 TRP 3 HD1 0.00 -0.01 -0.18 -0.04 7.22 6.99 1j9vA17 TRP 3 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.12 1j9vA17 TRP 3 HE3 0.00 -0.07 -0.95 -0.04 7.59 6.52 1j9vA17 TRP 3 HZ2 0.00 -0.03 0.02 -0.04 7.44 7.38 1j9vA17 TRP 3 HZ3 0.00 0.11 0.00 -0.04 7.13 7.20 1j9vA17 TRP 3 HH2 0.00 -0.15 -0.11 -0.04 7.19 6.89 1j9vA17 GLY 4 H 0.18 0.14 0.04 -0.55 8.43 8.24 1j9vA17 GLY 4 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 1j9vA17 GLY 4 HA3 0.09 0.06 0.22 -0.51 4.01 3.87 1j9vA17 SER 6 H 0.26 0.32 -0.02 -0.55 8.46 8.47 1j9vA17 SER 6 HA -0.11 -0.07 0.21 -0.75 4.49 3.77 1j9vA17 SER 6 HB2 -0.77 0.03 0.12 -0.04 3.95 3.29 1j9vA17 SER 6 HB3 -0.43 -0.02 0.05 -0.04 3.93 3.48 1j9vA17 GLY 7 H -0.01 0.20 0.01 -0.55 8.43 8.08 1j9vA17 GLY 7 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 1j9vA17 GLY 7 HA3 -0.02 0.10 0.76 -0.51 4.01 4.34 1j9vA17 LYS 8 H 0.02 0.13 -0.10 -0.55 8.42 7.92 1j9vA17 LYS 8 HA 0.03 0.14 0.43 -0.75 4.32 4.18 1j9vA17 LYS 8 HB2 0.01 0.13 -0.15 -0.04 1.87 1.81 1j9vA17 LYS 8 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1j9vA17 LYS 8 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.40 1j9vA17 LYS 8 HG3 0.02 0.01 -0.16 -0.04 1.46 1.29 1j9vA17 LYS 8 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1j9vA17 LYS 8 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1j9vA17 LYS 8 HE2 0.01 0.14 0.11 -0.04 2.99 3.21 1j9vA17 LYS 8 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1j9vA17 LEU 9 H 0.02 0.10 0.10 -0.55 8.37 8.05 1j9vA17 LEU 9 HA 0.03 0.17 0.50 -0.75 4.35 4.30 1j9vA17 LEU 9 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 1j9vA17 LEU 9 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 1j9vA17 LEU 9 HG 0.03 0.00 -0.08 -0.04 1.64 1.55 1j9vA17 LEU 9 HD13 0.02 0.01 0.04 -0.04 0.93 0.97 1j9vA17 LEU 9 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1j9vA17 ILE 10 H 0.05 0.00 -0.12 -0.55 8.25 7.64 1j9vA17 ILE 10 HA 0.10 0.11 0.60 -0.75 4.18 4.23 1j9vA17 ILE 10 HB 0.12 0.00 0.05 -0.04 1.89 2.03 1j9vA17 ILE 10 HG12 -0.01 -0.01 0.11 -0.04 1.49 1.53 1j9vA17 ILE 10 HG13 0.01 0.01 0.18 -0.04 1.21 1.38 1j9vA17 ILE 10 HG23 0.04 0.00 -0.01 -0.04 0.93 0.92 1j9vA17 ILE 10 HD13 -0.09 -0.01 0.07 -0.04 0.88 0.81 1j9vA17 ASP 11 H 0.12 0.30 0.06 -0.55 8.40 8.33 1j9vA17 ASP 11 HA 0.30 0.13 0.68 -0.75 4.63 4.98 1j9vA17 ASP 11 HB2 0.06 0.02 0.07 -0.04 2.71 2.82 1j9vA17 ASP 11 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1j9vA17 THR 12 H 0.21 0.11 -0.14 -0.55 8.28 7.91 1j9vA17 THR 12 HA -0.04 0.18 0.76 -0.75 4.39 4.54 1j9vA17 THR 12 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1j9vA17 THR 12 HG23 0.10 -0.00 -0.06 -0.04 1.22 1.21 1j9vA17 THR 13 H -0.47 0.06 0.08 -0.55 8.28 7.41 1j9vA17 THR 13 HA -0.30 0.10 0.67 -0.75 4.39 4.10 1j9vA17 THR 13 HB -0.17 -0.02 0.04 -0.04 4.32 4.14 1j9vA17 THR 13 HG23 -0.26 -0.01 0.07 -0.04 1.22 0.98 1j9vA17 ALA 14 H -0.30 0.15 0.09 -0.55 8.40 7.79 1j9vA17 ALA 14 HA -0.37 0.41 0.27 -0.75 4.34 3.90 1j9vA17 ALA 14 HB3 -0.15 0.02 0.03 -0.04 1.41 1.27