============================================================================= 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 2.096 1.231 4.586 -99.200 -91.000 TRP6 2 1.020 4.406 0.830 4.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA5 ILE 2 H -0.48 0.09 0.08 -0.55 8.25 7.39 1jcpA5 ILE 2 HA -0.45 -0.09 0.20 -0.75 4.18 3.09 1jcpA5 ILE 2 HB -0.15 -0.02 -0.07 -0.04 1.89 1.61 1jcpA5 ILE 2 HG12 -0.11 -0.01 -0.00 -0.04 1.49 1.33 1jcpA5 ILE 2 HG13 -0.18 -0.00 0.04 -0.04 1.21 1.03 1jcpA5 ILE 2 HG23 -0.16 -0.00 0.02 -0.04 0.93 0.75 1jcpA5 ILE 2 HD13 -0.09 -0.00 -0.01 -0.04 0.88 0.74 1jcpA5 TRP 3 H -0.12 0.16 0.03 -0.55 7.97 7.49 1jcpA5 TRP 3 HA 0.00 0.17 0.74 -0.75 4.62 4.77 1jcpA5 TRP 3 HB2 0.00 -0.06 0.02 -0.04 3.23 3.15 1jcpA5 TRP 3 HB3 0.00 0.05 -0.15 -0.04 3.23 3.08 1jcpA5 TRP 3 HD1 0.00 0.09 0.09 -0.04 7.22 7.36 1jcpA5 TRP 3 HE1 0.00 -0.03 0.02 -0.04 10.20 10.16 1jcpA5 TRP 3 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.49 1jcpA5 TRP 3 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1jcpA5 TRP 3 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1jcpA5 TRP 3 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1jcpA5 GLY 4 H 0.15 0.20 0.01 -0.55 8.43 8.24 1jcpA5 GLY 4 HA2 0.07 0.07 0.41 -0.51 4.01 4.05 1jcpA5 GLY 4 HA3 0.06 0.04 0.31 -0.51 4.01 3.91 1jcpA5 GLU 5 H 0.09 0.30 0.13 -0.55 8.60 8.57 1jcpA5 GLU 5 HA 0.05 0.06 0.44 -0.75 4.29 4.09 1jcpA5 GLU 5 HB2 0.08 0.03 0.11 -0.04 2.09 2.27 1jcpA5 GLU 5 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1jcpA5 GLU 5 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.25 1jcpA5 GLU 5 HG3 0.02 0.12 -0.07 -0.04 2.34 2.37 1jcpA5 SER 6 H 0.03 0.24 0.07 -0.55 8.46 8.26 1jcpA5 SER 6 HA 0.02 0.06 0.47 -0.75 4.49 4.28 1jcpA5 SER 6 HB2 0.02 0.10 -0.14 -0.04 3.95 3.90 1jcpA5 SER 6 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1jcpA5 GLY 7 H 0.01 0.19 -0.04 -0.55 8.43 8.04 1jcpA5 GLY 7 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 1jcpA5 GLY 7 HA3 0.01 0.17 0.65 -0.51 4.01 4.32 1jcpA5 LYS 8 H 0.01 0.22 -0.27 -0.55 8.42 7.82 1jcpA5 LYS 8 HA -0.01 0.04 0.48 -0.75 4.32 4.07 1jcpA5 LYS 8 HB2 -0.02 0.23 0.04 -0.04 1.87 2.08 1jcpA5 LYS 8 HB3 -0.00 0.01 0.10 -0.04 1.79 1.85 1jcpA5 LYS 8 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1jcpA5 LYS 8 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.26 1jcpA5 LYS 8 HD2 -0.02 0.02 -0.16 -0.04 1.69 1.49 1jcpA5 LYS 8 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1jcpA5 LYS 8 HE2 0.05 0.10 -0.04 -0.04 2.99 3.05 1jcpA5 LYS 8 HE3 0.05 0.12 -0.05 -0.04 2.99 3.07 1jcpA5 LEU 9 H -0.02 0.17 0.19 -0.55 8.37 8.16 1jcpA5 LEU 9 HA -0.02 0.11 0.41 -0.75 4.35 4.09 1jcpA5 LEU 9 HB2 -0.02 -0.00 0.15 -0.04 1.64 1.73 1jcpA5 LEU 9 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 1jcpA5 LEU 9 HG -0.02 0.00 0.03 -0.04 1.64 1.62 1jcpA5 LEU 9 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 1jcpA5 LEU 9 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1jcpA5 ILE 10 H -0.05 0.23 -0.55 -0.55 8.25 7.33 1jcpA5 ILE 10 HA -0.10 0.24 0.58 -0.75 4.18 4.15 1jcpA5 ILE 10 HB -0.07 0.08 -0.16 -0.04 1.89 1.70 1jcpA5 ILE 10 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.29 1jcpA5 ILE 10 HG13 -0.18 -0.08 -0.09 -0.04 1.21 0.82 1jcpA5 ILE 10 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1jcpA5 ILE 10 HD13 -0.12 0.03 0.04 -0.04 0.88 0.78 1jcpA5 THR 12 H -0.34 -0.00 -0.11 -0.55 8.28 7.28 1jcpA5 THR 12 HA -1.14 -0.00 0.26 -0.75 4.39 2.76 1jcpA5 THR 12 HB -0.25 -0.13 -0.08 -0.04 4.32 3.82 1jcpA5 THR 12 HG23 -0.13 0.01 -0.06 -0.04 1.22 0.99 1jcpA5 THR 13 H -0.14 -0.00 -0.04 -0.55 8.28 7.55 1jcpA5 THR 13 HA 0.03 0.24 0.86 -0.75 4.39 4.77 1jcpA5 THR 13 HB 0.01 0.04 0.03 -0.04 4.32 4.35 1jcpA5 THR 13 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1jcpA5 ALA 14 H -0.04 0.01 0.05 -0.55 8.40 7.87 1jcpA5 ALA 14 HA -0.02 0.21 0.51 -0.75 4.34 4.30 1jcpA5 ALA 14 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37