============================================================================= 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 -5.469 -5.135 -4.589 -99.200 -91.000 TRP6 2 1.020 -6.894 -3.263 -4.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA29 ILE 2 H 0.12 0.09 0.04 -0.55 8.25 7.96 1j9vA29 ILE 2 HA -0.04 0.01 0.11 -0.75 4.18 3.50 1j9vA29 ILE 2 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1j9vA29 ILE 2 HG12 0.03 -0.03 0.05 -0.04 1.49 1.49 1j9vA29 ILE 2 HG13 0.01 -0.04 0.02 -0.04 1.21 1.17 1j9vA29 ILE 2 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1j9vA29 ILE 2 HD13 -0.02 0.01 0.09 -0.04 0.88 0.93 1j9vA29 TRP 3 H -0.22 0.25 -0.10 -0.55 7.97 7.36 1j9vA29 TRP 3 HA 0.00 0.01 0.56 -0.75 4.62 4.44 1j9vA29 TRP 3 HB2 0.00 -0.04 0.01 -0.04 3.23 3.16 1j9vA29 TRP 3 HB3 0.00 0.06 -0.10 -0.04 3.23 3.16 1j9vA29 TRP 3 HD1 0.00 -0.04 -0.10 -0.04 7.22 7.03 1j9vA29 TRP 3 HE1 0.00 -0.07 0.04 -0.04 10.20 10.13 1j9vA29 TRP 3 HE3 0.00 -0.04 -0.18 -0.04 7.59 7.33 1j9vA29 TRP 3 HZ2 0.00 -0.05 0.04 -0.04 7.44 7.39 1j9vA29 TRP 3 HZ3 0.00 -0.03 0.01 -0.04 7.13 7.07 1j9vA29 TRP 3 HH2 0.00 -0.05 0.02 -0.04 7.19 7.12 1j9vA29 GLY 4 H 0.15 0.11 -0.04 -0.55 8.43 8.10 1j9vA29 GLY 4 HA2 0.08 0.04 0.18 -0.51 4.01 3.80 1j9vA29 GLY 4 HA3 0.02 0.36 0.32 -0.51 4.01 4.20 1j9vA29 SER 6 H -0.04 0.40 -0.00 -0.55 8.46 8.28 1j9vA29 SER 6 HA -0.01 -0.06 0.24 -0.75 4.49 3.91 1j9vA29 SER 6 HB2 -0.02 -0.07 -0.02 -0.04 3.95 3.80 1j9vA29 SER 6 HB3 -0.03 0.07 0.15 -0.04 3.93 4.08 1j9vA29 GLY 7 H -0.01 0.19 0.04 -0.55 8.43 8.10 1j9vA29 GLY 7 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1j9vA29 GLY 7 HA3 -0.01 0.11 0.69 -0.51 4.01 4.29 1j9vA29 LYS 8 H -0.02 0.18 -0.10 -0.55 8.42 7.92 1j9vA29 LYS 8 HA -0.01 0.15 0.42 -0.75 4.32 4.12 1j9vA29 LYS 8 HB2 -0.01 0.13 -0.18 -0.04 1.87 1.77 1j9vA29 LYS 8 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.67 1j9vA29 LYS 8 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1j9vA29 LYS 8 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1j9vA29 LYS 8 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1j9vA29 LYS 8 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1j9vA29 LYS 8 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1j9vA29 LYS 8 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1j9vA29 LEU 9 H -0.02 0.12 0.10 -0.55 8.37 8.02 1j9vA29 LEU 9 HA -0.02 0.13 0.39 -0.75 4.35 4.09 1j9vA29 LEU 9 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1j9vA29 LEU 9 HB3 -0.02 0.02 0.10 -0.04 1.64 1.70 1j9vA29 LEU 9 HG -0.02 -0.09 0.11 -0.04 1.64 1.60 1j9vA29 LEU 9 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 1j9vA29 LEU 9 HD23 -0.02 0.01 0.03 -0.04 0.89 0.88 1j9vA29 ILE 10 H -0.04 0.04 -0.21 -0.55 8.25 7.49 1j9vA29 ILE 10 HA -0.07 0.12 0.67 -0.75 4.18 4.15 1j9vA29 ILE 10 HB -0.05 0.01 0.07 -0.04 1.89 1.88 1j9vA29 ILE 10 HG12 -0.07 0.15 0.07 -0.04 1.49 1.60 1j9vA29 ILE 10 HG13 -0.11 -0.19 0.01 -0.04 1.21 0.88 1j9vA29 ILE 10 HG23 -0.04 -0.02 0.18 -0.04 0.93 1.01 1j9vA29 ILE 10 HD13 -0.09 0.01 0.03 -0.04 0.88 0.78 1j9vA29 ASP 11 H -0.08 0.36 -0.03 -0.55 8.40 8.11 1j9vA29 ASP 11 HA -0.10 0.19 0.47 -0.75 4.63 4.44 1j9vA29 ASP 11 HB2 -0.04 0.11 -0.15 -0.04 2.71 2.60 1j9vA29 ASP 11 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 1j9vA29 THR 12 H -0.24 0.14 -0.15 -0.55 8.28 7.48 1j9vA29 THR 12 HA -0.30 0.01 0.55 -0.75 4.39 3.89 1j9vA29 THR 12 HB -0.14 0.15 -0.02 -0.04 4.32 4.27 1j9vA29 THR 12 HG23 -0.17 -0.02 -0.04 -0.04 1.22 0.95 1j9vA29 THR 13 H -0.41 -0.09 0.10 -0.55 8.28 7.34 1j9vA29 THR 13 HA -1.96 0.23 0.88 -0.75 4.39 2.79 1j9vA29 THR 13 HB -0.29 -0.09 0.14 -0.04 4.32 4.03 1j9vA29 THR 13 HG23 -0.14 0.01 -0.04 -0.04 1.22 1.00 1j9vA29 ALA 14 H -0.24 0.02 0.08 -0.55 8.40 7.71 1j9vA29 ALA 14 HA -0.10 0.14 0.34 -0.75 4.34 3.98 1j9vA29 ALA 14 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31