============================================================================= 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 0.269 -2.815 2.954 -99.200 -91.000 TRP6 2 1.020 0.470 -1.108 4.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA17 ILE 2 H 0.02 0.14 0.10 -0.55 8.25 7.96 1jcpA17 ILE 2 HA 0.09 -0.14 0.26 -0.75 4.18 3.64 1jcpA17 ILE 2 HB -0.03 0.02 0.00 -0.04 1.89 1.84 1jcpA17 ILE 2 HG12 0.01 0.03 0.05 -0.04 1.49 1.53 1jcpA17 ILE 2 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1jcpA17 ILE 2 HG23 -0.06 -0.06 -0.03 -0.04 0.93 0.74 1jcpA17 ILE 2 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 1jcpA17 TRP 3 H 0.27 0.15 0.11 -0.55 7.97 7.95 1jcpA17 TRP 3 HA 0.00 0.12 0.41 -0.75 4.62 4.40 1jcpA17 TRP 3 HB2 0.00 0.02 0.09 -0.04 3.23 3.31 1jcpA17 TRP 3 HB3 0.00 0.16 0.17 -0.04 3.23 3.51 1jcpA17 TRP 3 HD1 0.00 -0.04 -0.31 -0.04 7.22 6.83 1jcpA17 TRP 3 HE1 0.00 -0.05 1.06 -0.04 10.20 11.17 1jcpA17 TRP 3 HE3 0.00 -0.00 -0.14 -0.04 7.59 7.41 1jcpA17 TRP 3 HZ2 0.00 -0.04 -0.11 -0.04 7.44 7.25 1jcpA17 TRP 3 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.04 1jcpA17 TRP 3 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 1jcpA17 GLY 4 H -0.64 -0.01 -0.21 -0.55 8.43 7.02 1jcpA17 GLY 4 HA2 -0.33 0.06 0.25 -0.51 4.01 3.48 1jcpA17 GLY 4 HA3 -0.64 0.12 0.51 -0.51 4.01 3.50 1jcpA17 GLU 5 H -0.32 0.18 -0.04 -0.55 8.60 7.88 1jcpA17 GLU 5 HA -0.32 0.20 0.77 -0.75 4.29 4.20 1jcpA17 GLU 5 HB2 -0.37 0.07 -0.17 -0.04 2.09 1.58 1jcpA17 GLU 5 HB3 -0.19 -0.05 0.09 -0.04 1.99 1.80 1jcpA17 GLU 5 HG2 -0.07 -0.00 -0.07 -0.04 2.34 2.15 1jcpA17 GLU 5 HG3 -0.09 0.06 0.00 -0.04 2.34 2.27 1jcpA17 SER 6 H -0.17 0.25 -0.07 -0.55 8.46 7.93 1jcpA17 SER 6 HA -0.07 0.11 0.62 -0.75 4.49 4.39 1jcpA17 SER 6 HB2 -0.09 0.06 -0.14 -0.04 3.95 3.74 1jcpA17 SER 6 HB3 -0.09 -0.00 0.06 -0.04 3.93 3.86 1jcpA17 GLY 7 H -0.05 0.19 -0.05 -0.55 8.43 7.97 1jcpA17 GLY 7 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 1jcpA17 GLY 7 HA3 -0.04 0.15 0.63 -0.51 4.01 4.24 1jcpA17 LYS 8 H -0.05 0.28 -0.14 -0.55 8.42 7.96 1jcpA17 LYS 8 HA -0.02 0.07 0.45 -0.75 4.32 4.07 1jcpA17 LYS 8 HB2 -0.03 0.04 0.07 -0.04 1.87 1.91 1jcpA17 LYS 8 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 1jcpA17 LYS 8 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 1jcpA17 LYS 8 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 1jcpA17 LYS 8 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1jcpA17 LYS 8 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1jcpA17 LYS 8 HE2 0.04 0.02 -0.09 -0.04 2.99 2.92 1jcpA17 LYS 8 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1jcpA17 LEU 9 H 0.00 0.16 0.11 -0.55 8.37 8.09 1jcpA17 LEU 9 HA 0.01 0.06 0.49 -0.75 4.35 4.15 1jcpA17 LEU 9 HB2 0.02 0.00 0.22 -0.04 1.64 1.84 1jcpA17 LEU 9 HB3 0.02 0.01 0.09 -0.04 1.64 1.73 1jcpA17 LEU 9 HG -0.00 0.06 0.00 -0.04 1.64 1.66 1jcpA17 LEU 9 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1jcpA17 LEU 9 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1jcpA17 ILE 10 H 0.02 0.40 0.13 -0.55 8.25 8.24 1jcpA17 ILE 10 HA 0.15 0.16 0.45 -0.75 4.18 4.18 1jcpA17 ILE 10 HB 0.38 -0.02 -0.00 -0.04 1.89 2.21 1jcpA17 ILE 10 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 1jcpA17 ILE 10 HG13 0.01 -0.08 -0.38 -0.04 1.21 0.71 1jcpA17 ILE 10 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 1jcpA17 ILE 10 HD13 -0.26 -0.01 0.09 -0.04 0.88 0.66 1jcpA17 THR 12 H 0.45 0.13 0.04 -0.55 8.28 8.35 1jcpA17 THR 12 HA 0.04 -0.00 0.26 -0.75 4.39 3.94 1jcpA17 THR 12 HB -0.01 -0.01 -0.01 -0.04 4.32 4.25 1jcpA17 THR 12 HG23 -0.53 0.02 -0.10 -0.04 1.22 0.57 1jcpA17 THR 13 H 0.06 0.15 0.05 -0.55 8.28 8.00 1jcpA17 THR 13 HA 0.02 0.17 0.64 -0.75 4.39 4.47 1jcpA17 THR 13 HB -0.13 0.09 -0.07 -0.04 4.32 4.17 1jcpA17 THR 13 HG23 -0.31 -0.00 0.07 -0.04 1.22 0.93 1jcpA17 ALA 14 H 0.14 0.24 -0.14 -0.55 8.40 8.09 1jcpA17 ALA 14 HA 0.21 -0.00 0.45 -0.75 4.34 4.25 1jcpA17 ALA 14 HB3 0.11 0.04 -0.01 -0.04 1.41 1.51