============================================================================= 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 0.478 1.445 8.570 -99.200 -91.000 TRP6 2 1.020 -0.474 3.448 9.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA9 ILE 2 H -0.13 0.14 0.09 -0.55 8.25 7.80 1jcpA9 ILE 2 HA -0.92 -0.03 0.19 -0.75 4.18 2.66 1jcpA9 ILE 2 HB -0.23 -0.02 -0.05 -0.04 1.89 1.55 1jcpA9 ILE 2 HG12 -0.26 0.01 0.02 -0.04 1.49 1.22 1jcpA9 ILE 2 HG13 -0.25 -0.13 -0.01 -0.04 1.21 0.78 1jcpA9 ILE 2 HG23 -0.39 -0.04 -0.33 -0.04 0.93 0.13 1jcpA9 ILE 2 HD13 -0.56 0.05 0.08 -0.04 0.88 0.41 1jcpA9 TRP 3 H -1.20 0.17 -0.00 -0.55 7.97 6.39 1jcpA9 TRP 3 HA 0.00 0.13 0.64 -0.75 4.62 4.63 1jcpA9 TRP 3 HB2 0.00 0.04 0.05 -0.04 3.23 3.28 1jcpA9 TRP 3 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 1jcpA9 TRP 3 HD1 0.00 -0.01 0.09 -0.04 7.22 7.27 1jcpA9 TRP 3 HE1 0.00 0.02 0.05 -0.04 10.20 10.22 1jcpA9 TRP 3 HE3 0.00 0.02 -0.06 -0.04 7.59 7.51 1jcpA9 TRP 3 HZ2 0.00 0.02 0.03 -0.04 7.44 7.44 1jcpA9 TRP 3 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.10 1jcpA9 TRP 3 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1jcpA9 GLY 4 H 0.06 0.24 0.11 -0.55 8.43 8.30 1jcpA9 GLY 4 HA2 0.03 0.01 0.37 -0.51 4.01 3.92 1jcpA9 GLY 4 HA3 0.07 0.15 0.36 -0.51 4.01 4.08 1jcpA9 GLU 5 H 0.03 0.34 0.09 -0.55 8.60 8.51 1jcpA9 GLU 5 HA -0.05 0.13 0.60 -0.75 4.29 4.21 1jcpA9 GLU 5 HB2 -0.01 0.10 -0.16 -0.04 2.09 1.99 1jcpA9 GLU 5 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1jcpA9 GLU 5 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1jcpA9 GLU 5 HG3 -0.02 0.09 0.04 -0.04 2.34 2.41 1jcpA9 SER 6 H -0.14 0.12 -0.22 -0.55 8.46 7.68 1jcpA9 SER 6 HA -0.04 0.14 0.55 -0.75 4.49 4.38 1jcpA9 SER 6 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 1jcpA9 SER 6 HB3 0.05 0.12 -0.03 -0.04 3.93 4.03 1jcpA9 GLY 7 H -0.07 0.24 -0.16 -0.55 8.43 7.89 1jcpA9 GLY 7 HA2 -0.07 0.05 0.33 -0.51 4.01 3.81 1jcpA9 GLY 7 HA3 -0.13 0.16 0.71 -0.51 4.01 4.24 1jcpA9 LYS 8 H -0.13 0.11 -0.17 -0.55 8.42 7.67 1jcpA9 LYS 8 HA -0.06 0.12 0.53 -0.75 4.32 4.15 1jcpA9 LYS 8 HB2 -0.06 0.03 0.02 -0.04 1.87 1.82 1jcpA9 LYS 8 HB3 -0.09 0.04 0.04 -0.04 1.79 1.74 1jcpA9 LYS 8 HG2 -0.11 -0.08 -0.07 -0.04 1.46 1.15 1jcpA9 LYS 8 HG3 -0.06 -0.05 -0.13 -0.04 1.46 1.19 1jcpA9 LYS 8 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.56 1jcpA9 LYS 8 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 1jcpA9 LYS 8 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1jcpA9 LYS 8 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 1jcpA9 LEU 9 H -0.04 0.17 0.11 -0.55 8.37 8.06 1jcpA9 LEU 9 HA -0.03 0.15 0.48 -0.75 4.35 4.20 1jcpA9 LEU 9 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1jcpA9 LEU 9 HB3 -0.02 0.05 0.05 -0.04 1.64 1.68 1jcpA9 LEU 9 HG -0.02 -0.02 0.11 -0.04 1.64 1.67 1jcpA9 LEU 9 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1jcpA9 LEU 9 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1jcpA9 ILE 10 H -0.03 0.42 -0.45 -0.55 8.25 7.63 1jcpA9 ILE 10 HA -0.01 0.20 0.57 -0.75 4.18 4.18 1jcpA9 ILE 10 HB -0.02 0.10 0.02 -0.04 1.89 1.95 1jcpA9 ILE 10 HG12 -0.03 -0.09 -0.20 -0.04 1.49 1.13 1jcpA9 ILE 10 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.10 1jcpA9 ILE 10 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1jcpA9 ILE 10 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.63 1jcpA9 THR 12 H -0.00 0.03 -0.01 -0.55 8.28 7.75 1jcpA9 THR 12 HA 0.00 0.01 0.28 -0.75 4.39 3.92 1jcpA9 THR 12 HB 0.00 0.03 0.02 -0.04 4.32 4.33 1jcpA9 THR 12 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1jcpA9 THR 13 H 0.00 0.11 -0.07 -0.55 8.28 7.78 1jcpA9 THR 13 HA 0.01 0.21 0.77 -0.75 4.39 4.62 1jcpA9 THR 13 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1jcpA9 THR 13 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1jcpA9 ALA 14 H 0.01 0.20 -0.26 -0.55 8.40 7.79 1jcpA9 ALA 14 HA 0.02 0.09 0.30 -0.75 4.34 3.99 1jcpA9 ALA 14 HB3 0.00 0.08 -0.02 -0.04 1.41 1.43