============================================================================= 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 7.791 4.091 1.616 -99.200 -91.000 TRP6 2 1.020 8.204 5.152 -0.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA1 ILE 2 H -0.41 0.05 0.10 -0.55 8.25 7.43 1jcpA1 ILE 2 HA -0.51 -0.04 0.19 -0.75 4.18 3.08 1jcpA1 ILE 2 HB -0.15 -0.02 -0.15 -0.04 1.89 1.53 1jcpA1 ILE 2 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.29 1jcpA1 ILE 2 HG13 -0.17 0.00 0.03 -0.04 1.21 1.03 1jcpA1 ILE 2 HG23 -0.16 -0.03 0.04 -0.04 0.93 0.74 1jcpA1 ILE 2 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.68 1jcpA1 TRP 3 H -0.16 0.21 -0.03 -0.55 7.97 7.45 1jcpA1 TRP 3 HA 0.00 0.09 0.78 -0.75 4.62 4.74 1jcpA1 TRP 3 HB2 0.00 0.01 0.09 -0.04 3.23 3.30 1jcpA1 TRP 3 HB3 0.00 0.01 0.02 -0.04 3.23 3.21 1jcpA1 TRP 3 HD1 0.00 0.02 0.03 -0.04 7.22 7.23 1jcpA1 TRP 3 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.10 1jcpA1 TRP 3 HE3 0.00 -0.01 -0.04 -0.04 7.59 7.50 1jcpA1 TRP 3 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.35 1jcpA1 TRP 3 HZ3 0.00 0.08 -0.04 -0.04 7.13 7.13 1jcpA1 TRP 3 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1jcpA1 GLY 4 H 0.14 0.12 0.03 -0.55 8.43 8.17 1jcpA1 GLY 4 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 1jcpA1 GLY 4 HA3 0.08 0.16 0.63 -0.51 4.01 4.37 1jcpA1 GLU 5 H 0.03 0.12 -0.05 -0.55 8.60 8.16 1jcpA1 GLU 5 HA 0.01 0.18 0.67 -0.75 4.29 4.40 1jcpA1 GLU 5 HB2 -0.01 0.11 -0.31 -0.04 2.09 1.83 1jcpA1 GLU 5 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1jcpA1 GLU 5 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.19 1jcpA1 GLU 5 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 1jcpA1 SER 6 H 0.01 0.24 -0.10 -0.55 8.46 8.07 1jcpA1 SER 6 HA 0.01 0.11 0.60 -0.75 4.49 4.46 1jcpA1 SER 6 HB2 0.02 0.05 -0.12 -0.04 3.95 3.85 1jcpA1 SER 6 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 1jcpA1 GLY 7 H 0.00 0.19 -0.07 -0.55 8.43 8.01 1jcpA1 GLY 7 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 1jcpA1 GLY 7 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 1jcpA1 LYS 8 H 0.01 0.26 -0.15 -0.55 8.42 7.98 1jcpA1 LYS 8 HA 0.00 0.07 0.46 -0.75 4.32 4.10 1jcpA1 LYS 8 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 1jcpA1 LYS 8 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 1jcpA1 LYS 8 HG2 0.00 0.03 -0.28 -0.04 1.46 1.18 1jcpA1 LYS 8 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 1jcpA1 LYS 8 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1jcpA1 LYS 8 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1jcpA1 LYS 8 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 1jcpA1 LYS 8 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1jcpA1 LEU 9 H -0.00 0.16 0.11 -0.55 8.37 8.10 1jcpA1 LEU 9 HA -0.01 0.07 0.48 -0.75 4.35 4.14 1jcpA1 LEU 9 HB2 -0.00 0.04 0.11 -0.04 1.64 1.75 1jcpA1 LEU 9 HB3 -0.00 0.01 0.21 -0.04 1.64 1.81 1jcpA1 LEU 9 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 1jcpA1 LEU 9 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1jcpA1 LEU 9 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1jcpA1 ILE 10 H -0.00 0.38 0.12 -0.55 8.25 8.20 1jcpA1 ILE 10 HA -0.01 0.15 0.44 -0.75 4.18 4.01 1jcpA1 ILE 10 HB 0.00 0.01 0.01 -0.04 1.89 1.88 1jcpA1 ILE 10 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.37 1jcpA1 ILE 10 HG13 0.01 -0.07 -0.33 -0.04 1.21 0.77 1jcpA1 ILE 10 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 1jcpA1 ILE 10 HD13 0.01 -0.01 0.09 -0.04 0.88 0.93 1jcpA1 THR 12 H -0.03 0.16 -0.04 -0.55 8.28 7.82 1jcpA1 THR 12 HA -0.05 -0.05 0.21 -0.75 4.39 3.75 1jcpA1 THR 12 HB -0.01 0.01 0.05 -0.04 4.32 4.33 1jcpA1 THR 12 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.16 1jcpA1 THR 13 H -0.11 0.21 0.13 -0.55 8.28 7.97 1jcpA1 THR 13 HA -0.05 0.11 0.72 -0.75 4.39 4.42 1jcpA1 THR 13 HB -0.16 -0.15 0.12 -0.04 4.32 4.09 1jcpA1 THR 13 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1jcpA1 ALA 14 H -0.06 0.20 0.03 -0.55 8.40 8.02 1jcpA1 ALA 14 HA -0.22 0.21 0.58 -0.75 4.34 4.16 1jcpA1 ALA 14 HB3 -0.04 0.02 0.02 -0.04 1.41 1.38