============================================================================= 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 -2.207 -5.245 1.084 -99.200 -91.000 TRP6 2 1.020 -1.528 -3.942 2.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA19 ILE 2 H -0.00 0.16 0.08 -0.55 8.25 7.93 1jcpA19 ILE 2 HA 0.02 -0.07 0.19 -0.75 4.18 3.57 1jcpA19 ILE 2 HB -0.10 -0.00 -0.05 -0.04 1.89 1.70 1jcpA19 ILE 2 HG12 -0.04 0.02 0.02 -0.04 1.49 1.45 1jcpA19 ILE 2 HG13 -0.07 0.01 -0.00 -0.04 1.21 1.11 1jcpA19 ILE 2 HG23 -0.27 -0.05 -0.04 -0.04 0.93 0.53 1jcpA19 ILE 2 HD13 -0.02 0.01 0.03 -0.04 0.88 0.85 1jcpA19 TRP 3 H 0.13 0.12 0.06 -0.55 7.97 7.74 1jcpA19 TRP 3 HA 0.00 0.13 0.39 -0.75 4.62 4.38 1jcpA19 TRP 3 HB2 0.00 0.07 0.05 -0.04 3.23 3.31 1jcpA19 TRP 3 HB3 0.00 0.02 0.10 -0.04 3.23 3.31 1jcpA19 TRP 3 HD1 0.00 0.02 0.03 -0.04 7.22 7.24 1jcpA19 TRP 3 HE1 0.00 0.02 -0.07 -0.04 10.20 10.12 1jcpA19 TRP 3 HE3 0.00 0.04 -0.32 -0.04 7.59 7.27 1jcpA19 TRP 3 HZ2 0.00 0.01 -0.11 -0.04 7.44 7.29 1jcpA19 TRP 3 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.07 1jcpA19 TRP 3 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1jcpA19 GLY 4 H -0.68 -0.04 -0.16 -0.55 8.43 7.00 1jcpA19 GLY 4 HA2 -0.19 0.06 0.19 -0.51 4.01 3.56 1jcpA19 GLY 4 HA3 -0.09 0.16 0.61 -0.51 4.01 4.18 1jcpA19 GLU 5 H -0.58 0.10 -0.08 -0.55 8.60 7.49 1jcpA19 GLU 5 HA -0.37 0.11 0.52 -0.75 4.29 3.80 1jcpA19 GLU 5 HB2 -1.18 0.17 -0.19 -0.04 2.09 0.85 1jcpA19 GLU 5 HB3 -0.95 -0.08 0.02 -0.04 1.99 0.94 1jcpA19 GLU 5 HG2 -0.18 -0.04 -0.11 -0.04 2.34 1.97 1jcpA19 GLU 5 HG3 -0.18 0.05 0.03 -0.04 2.34 2.20 1jcpA19 SER 6 H -0.18 0.23 -0.03 -0.55 8.46 7.94 1jcpA19 SER 6 HA -0.12 0.11 0.66 -0.75 4.49 4.39 1jcpA19 SER 6 HB2 -0.13 0.00 -0.15 -0.04 3.95 3.63 1jcpA19 SER 6 HB3 -0.10 0.01 0.07 -0.04 3.93 3.87 1jcpA19 GLY 7 H -0.07 0.20 -0.13 -0.55 8.43 7.88 1jcpA19 GLY 7 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 1jcpA19 GLY 7 HA3 -0.05 0.10 0.60 -0.51 4.01 4.15 1jcpA19 LYS 8 H -0.04 0.15 0.05 -0.55 8.42 8.02 1jcpA19 LYS 8 HA -0.02 0.13 0.63 -0.75 4.32 4.30 1jcpA19 LYS 8 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 1jcpA19 LYS 8 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1jcpA19 LYS 8 HG2 -0.00 0.02 -0.22 -0.04 1.46 1.21 1jcpA19 LYS 8 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1jcpA19 LYS 8 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1jcpA19 LYS 8 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 1jcpA19 LYS 8 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 1jcpA19 LYS 8 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1jcpA19 LEU 9 H -0.01 0.19 0.10 -0.55 8.37 8.10 1jcpA19 LEU 9 HA -0.00 0.08 0.48 -0.75 4.35 4.15 1jcpA19 LEU 9 HB2 0.00 0.01 0.20 -0.04 1.64 1.81 1jcpA19 LEU 9 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1jcpA19 LEU 9 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 1jcpA19 LEU 9 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1jcpA19 LEU 9 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1jcpA19 ILE 10 H 0.01 0.43 0.08 -0.55 8.25 8.22 1jcpA19 ILE 10 HA 0.03 0.17 0.45 -0.75 4.18 4.07 1jcpA19 ILE 10 HB 0.03 0.00 0.03 -0.04 1.89 1.90 1jcpA19 ILE 10 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 1jcpA19 ILE 10 HG13 0.00 -0.08 -0.33 -0.04 1.21 0.76 1jcpA19 ILE 10 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1jcpA19 ILE 10 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1jcpA19 THR 12 H 0.08 0.11 0.07 -0.55 8.28 8.00 1jcpA19 THR 12 HA 0.04 -0.04 0.24 -0.75 4.39 3.88 1jcpA19 THR 12 HB 0.04 -0.01 -0.03 -0.04 4.32 4.27 1jcpA19 THR 12 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1jcpA19 THR 13 H 0.07 0.26 0.13 -0.55 8.28 8.19 1jcpA19 THR 13 HA -0.06 0.11 0.67 -0.75 4.39 4.36 1jcpA19 THR 13 HB -0.04 0.06 -0.12 -0.04 4.32 4.18 1jcpA19 THR 13 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.07 1jcpA19 ALA 14 H -0.22 0.18 0.02 -0.55 8.40 7.83 1jcpA19 ALA 14 HA -1.31 0.14 0.30 -0.75 4.34 2.71 1jcpA19 ALA 14 HB3 -0.39 0.02 0.04 -0.04 1.41 1.03