============================================================================= 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 -3.389 -7.648 1.894 -99.200 -91.000 TRP6 2 1.020 -1.417 -8.068 0.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA13 ILE 2 H -0.05 0.12 0.07 -0.55 8.25 7.84 1jcpA13 ILE 2 HA -0.01 -0.06 0.16 -0.75 4.18 3.52 1jcpA13 ILE 2 HB -0.30 -0.11 -0.01 -0.04 1.89 1.43 1jcpA13 ILE 2 HG12 -0.18 0.02 0.01 -0.04 1.49 1.30 1jcpA13 ILE 2 HG13 -0.13 0.09 0.04 -0.04 1.21 1.17 1jcpA13 ILE 2 HG23 -0.06 0.01 0.04 -0.04 0.93 0.88 1jcpA13 ILE 2 HD13 -0.33 -0.04 -0.27 -0.04 0.88 0.20 1jcpA13 TRP 3 H 0.11 0.11 0.03 -0.55 7.97 7.67 1jcpA13 TRP 3 HA 0.00 0.11 0.33 -0.75 4.62 4.31 1jcpA13 TRP 3 HB2 0.00 0.05 0.04 -0.04 3.23 3.28 1jcpA13 TRP 3 HB3 0.00 0.02 0.10 -0.04 3.23 3.30 1jcpA13 TRP 3 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 1jcpA13 TRP 3 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1jcpA13 TRP 3 HE3 0.00 0.08 -0.34 -0.04 7.59 7.29 1jcpA13 TRP 3 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1jcpA13 TRP 3 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.09 1jcpA13 TRP 3 HH2 0.00 0.06 0.03 -0.04 7.19 7.23 1jcpA13 GLY 4 H -0.70 -0.03 -0.43 -0.55 8.43 6.72 1jcpA13 GLY 4 HA2 -0.09 0.15 0.41 -0.51 4.01 3.97 1jcpA13 GLY 4 HA3 -0.04 0.05 0.33 -0.51 4.01 3.83 1jcpA13 GLU 5 H -1.42 0.19 -0.02 -0.55 8.60 6.80 1jcpA13 GLU 5 HA -0.38 0.11 0.56 -0.75 4.29 3.83 1jcpA13 GLU 5 HB2 -0.17 0.02 -0.25 -0.04 2.09 1.65 1jcpA13 GLU 5 HB3 -0.17 -0.02 0.05 -0.04 1.99 1.81 1jcpA13 GLU 5 HG2 -0.08 0.00 -0.08 -0.04 2.34 2.14 1jcpA13 GLU 5 HG3 -0.13 0.07 -0.15 -0.04 2.34 2.09 1jcpA13 SER 6 H -0.39 0.23 -0.02 -0.55 8.46 7.73 1jcpA13 SER 6 HA -0.10 0.16 0.79 -0.75 4.49 4.58 1jcpA13 SER 6 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 1jcpA13 SER 6 HB3 -0.41 0.01 -0.10 -0.04 3.93 3.38 1jcpA13 GLY 7 H -0.03 0.21 -0.01 -0.55 8.43 8.05 1jcpA13 GLY 7 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 1jcpA13 GLY 7 HA3 -0.03 0.12 0.53 -0.51 4.01 4.12 1jcpA13 LYS 8 H -0.07 0.33 -0.10 -0.55 8.42 8.03 1jcpA13 LYS 8 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1jcpA13 LYS 8 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1jcpA13 LYS 8 HB3 -0.04 0.03 0.11 -0.04 1.79 1.84 1jcpA13 LYS 8 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.33 1jcpA13 LYS 8 HG3 -0.08 -0.01 -0.16 -0.04 1.46 1.17 1jcpA13 LYS 8 HD2 -0.05 0.07 0.05 -0.04 1.69 1.72 1jcpA13 LYS 8 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.62 1jcpA13 LYS 8 HE2 -0.10 -0.01 -0.02 -0.04 2.99 2.81 1jcpA13 LYS 8 HE3 -0.08 0.00 -0.27 -0.04 2.99 2.60 1jcpA13 LEU 9 H -0.03 0.14 0.18 -0.55 8.37 8.12 1jcpA13 LEU 9 HA -0.03 0.15 0.50 -0.75 4.35 4.21 1jcpA13 LEU 9 HB2 -0.01 0.04 0.11 -0.04 1.64 1.73 1jcpA13 LEU 9 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1jcpA13 LEU 9 HG -0.01 0.01 0.04 -0.04 1.64 1.63 1jcpA13 LEU 9 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1jcpA13 LEU 9 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1jcpA13 ILE 10 H -0.03 0.10 -0.26 -0.55 8.25 7.51 1jcpA13 ILE 10 HA -0.02 0.27 0.64 -0.75 4.18 4.31 1jcpA13 ILE 10 HB -0.02 0.03 -0.04 -0.04 1.89 1.82 1jcpA13 ILE 10 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 1jcpA13 ILE 10 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.04 1jcpA13 ILE 10 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.86 1jcpA13 ILE 10 HD13 -0.02 0.02 0.02 -0.04 0.88 0.87 1jcpA13 THR 12 H -0.04 0.05 0.00 -0.55 8.28 7.74 1jcpA13 THR 12 HA -0.03 -0.04 0.24 -0.75 4.39 3.82 1jcpA13 THR 12 HB -0.02 -0.01 -0.03 -0.04 4.32 4.22 1jcpA13 THR 12 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1jcpA13 THR 13 H -0.04 0.14 0.10 -0.55 8.28 7.93 1jcpA13 THR 13 HA -0.03 0.15 0.82 -0.75 4.39 4.57 1jcpA13 THR 13 HB -0.03 0.02 0.04 -0.04 4.32 4.32 1jcpA13 THR 13 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1jcpA13 ALA 14 H -0.04 0.21 -0.02 -0.55 8.40 8.00 1jcpA13 ALA 14 HA -0.11 0.18 0.37 -0.75 4.34 4.03 1jcpA13 ALA 14 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36