============================================================================= 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 6.115 3.593 -2.682 -99.200 -91.000 TRP6 2 1.020 4.663 1.804 -3.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im7A1 ILE 2 H -0.03 0.15 0.02 -0.55 8.25 7.84 1im7A1 ILE 2 HA 0.22 -0.08 0.18 -0.75 4.18 3.74 1im7A1 ILE 2 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 1im7A1 ILE 2 HG12 0.08 -0.01 -0.07 -0.04 1.49 1.46 1im7A1 ILE 2 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.15 1im7A1 ILE 2 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 1im7A1 ILE 2 HD13 0.07 0.01 -0.46 -0.04 0.88 0.45 1im7A1 TRP 3 H 0.62 0.13 0.04 -0.55 7.97 8.22 1im7A1 TRP 3 HA 0.00 0.05 0.43 -0.75 4.62 4.35 1im7A1 TRP 3 HB2 0.00 -0.01 0.19 -0.04 3.23 3.37 1im7A1 TRP 3 HB3 0.00 0.01 0.10 -0.04 3.23 3.30 1im7A1 TRP 3 HD1 0.00 -0.00 0.00 -0.04 7.22 7.18 1im7A1 TRP 3 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 1im7A1 TRP 3 HE3 0.00 -0.08 0.05 -0.04 7.59 7.51 1im7A1 TRP 3 HZ2 0.00 0.06 0.13 -0.04 7.44 7.59 1im7A1 TRP 3 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.08 1im7A1 TRP 3 HH2 0.00 -0.04 0.01 -0.04 7.19 7.12 1im7A1 GLY 4 H -0.03 0.33 0.20 -0.55 8.43 8.39 1im7A1 GLY 4 HA2 0.06 0.07 0.54 -0.51 4.01 4.18 1im7A1 GLY 4 HA3 0.04 0.04 0.25 -0.51 4.01 3.83 1im7A1 CYS 5 H 0.03 0.19 0.01 -0.55 8.50 8.19 1im7A1 CYS 5 HA -0.02 0.16 0.76 -0.75 4.58 4.72 1im7A1 CYS 5 HB2 0.02 -0.00 0.21 -0.04 2.97 3.15 1im7A1 CYS 5 HB3 -0.01 -0.00 0.08 -0.04 2.97 3.01 1im7A1 SER 6 H -0.01 0.38 -0.08 -0.55 8.46 8.19 1im7A1 SER 6 HA 0.00 0.17 0.92 -0.75 4.49 4.84 1im7A1 SER 6 HB2 0.01 -0.02 -0.15 -0.04 3.95 3.74 1im7A1 SER 6 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 1im7A1 GLY 7 H -0.00 0.15 -0.07 -0.55 8.43 7.96 1im7A1 GLY 7 HA2 -0.01 0.00 0.27 -0.51 4.01 3.77 1im7A1 GLY 7 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 1im7A1 LYS 8 H -0.01 0.16 -0.13 -0.55 8.42 7.89 1im7A1 LYS 8 HA -0.02 0.14 0.78 -0.75 4.32 4.47 1im7A1 LYS 8 HB2 -0.03 -0.08 -0.17 -0.04 1.87 1.55 1im7A1 LYS 8 HB3 -0.04 0.02 -0.30 -0.04 1.79 1.43 1im7A1 LYS 8 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1im7A1 LYS 8 HG3 -0.02 0.21 -0.91 -0.04 1.46 0.70 1im7A1 LYS 8 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 1im7A1 LYS 8 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.57 1im7A1 LYS 8 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1im7A1 LYS 8 HE3 -0.02 0.13 -0.02 -0.04 2.99 3.04 1im7A1 LEU 9 H -0.02 0.21 0.05 -0.55 8.37 8.07 1im7A1 LEU 9 HA -0.01 0.10 0.55 -0.75 4.35 4.23 1im7A1 LEU 9 HB2 -0.01 -0.00 0.14 -0.04 1.64 1.72 1im7A1 LEU 9 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 1im7A1 LEU 9 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 1im7A1 LEU 9 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1im7A1 LEU 9 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 1im7A1 ILE 10 H -0.03 0.09 -0.25 -0.55 8.25 7.51 1im7A1 ILE 10 HA -0.04 0.20 0.76 -0.75 4.18 4.34 1im7A1 ILE 10 HB -0.03 0.01 -0.02 -0.04 1.89 1.80 1im7A1 ILE 10 HG12 -0.04 0.02 0.01 -0.04 1.49 1.44 1im7A1 ILE 10 HG13 -0.03 0.01 0.02 -0.04 1.21 1.17 1im7A1 ILE 10 HG23 -0.04 0.01 0.09 -0.04 0.93 0.96 1im7A1 ILE 10 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 1im7A1 CYS 11 H -0.05 0.36 -0.28 -0.55 8.50 7.99 1im7A1 CYS 11 HA -0.12 0.23 0.77 -0.75 4.58 4.70 1im7A1 CYS 11 HB2 -0.06 -0.01 -0.14 -0.04 2.97 2.72 1im7A1 CYS 11 HB3 -0.05 0.09 0.03 -0.04 2.97 3.00 1im7A1 THR 12 H -0.08 0.19 -0.21 -0.55 8.28 7.63 1im7A1 THR 12 HA -0.09 0.15 0.76 -0.75 4.39 4.46 1im7A1 THR 12 HB -0.03 0.01 0.12 -0.04 4.32 4.38 1im7A1 THR 12 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1im7A1 THR 13 H -0.25 0.23 -0.12 -0.55 8.28 7.60 1im7A1 THR 13 HA -0.11 0.19 0.87 -0.75 4.39 4.59 1im7A1 THR 13 HB -0.68 0.00 0.08 -0.04 4.32 3.69 1im7A1 THR 13 HG23 -0.17 0.02 -0.05 -0.04 1.22 0.97 1im7A1 ALA 14 H 0.01 0.26 -0.10 -0.55 8.40 8.03 1im7A1 ALA 14 HA 0.24 0.27 0.74 -0.75 4.34 4.84 1im7A1 ALA 14 HB3 0.10 0.02 -0.01 -0.04 1.41 1.49