============================================================================= 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 6.301 3.609 1.392 -99.200 -91.000 TRP6 2 1.020 6.296 4.802 -0.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA2 ILE 2 H -0.48 0.12 0.06 -0.55 8.25 7.40 1jcpA2 ILE 2 HA -0.27 -0.06 0.15 -0.75 4.18 3.25 1jcpA2 ILE 2 HB -0.09 -0.04 -0.07 -0.04 1.89 1.65 1jcpA2 ILE 2 HG12 -0.09 0.00 0.03 -0.04 1.49 1.39 1jcpA2 ILE 2 HG13 -0.14 0.01 0.10 -0.04 1.21 1.15 1jcpA2 ILE 2 HG23 -0.12 0.00 -0.03 -0.04 0.93 0.74 1jcpA2 ILE 2 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1jcpA2 TRP 3 H -0.08 0.28 -0.00 -0.55 7.97 7.62 1jcpA2 TRP 3 HA 0.00 0.09 0.79 -0.75 4.62 4.74 1jcpA2 TRP 3 HB2 0.00 0.02 0.14 -0.04 3.23 3.35 1jcpA2 TRP 3 HB3 0.00 -0.00 0.04 -0.04 3.23 3.23 1jcpA2 TRP 3 HD1 0.00 0.06 0.05 -0.04 7.22 7.28 1jcpA2 TRP 3 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1jcpA2 TRP 3 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.49 1jcpA2 TRP 3 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 1jcpA2 TRP 3 HZ3 0.00 -0.14 -0.25 -0.04 7.13 6.70 1jcpA2 TRP 3 HH2 0.00 -0.10 0.00 -0.04 7.19 7.05 1jcpA2 GLY 4 H 0.16 0.15 0.04 -0.55 8.43 8.23 1jcpA2 GLY 4 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 1jcpA2 GLY 4 HA3 0.09 0.12 0.50 -0.51 4.01 4.21 1jcpA2 GLU 5 H 0.04 0.11 -0.10 -0.55 8.60 8.10 1jcpA2 GLU 5 HA 0.01 0.28 0.74 -0.75 4.29 4.58 1jcpA2 GLU 5 HB2 -0.01 0.01 -0.17 -0.04 2.09 1.88 1jcpA2 GLU 5 HB3 -0.00 0.00 0.06 -0.04 1.99 2.01 1jcpA2 GLU 5 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1jcpA2 GLU 5 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1jcpA2 SER 6 H 0.02 0.35 -0.30 -0.55 8.46 7.98 1jcpA2 SER 6 HA 0.01 0.09 0.47 -0.75 4.49 4.30 1jcpA2 SER 6 HB2 0.02 -0.03 0.01 -0.04 3.95 3.90 1jcpA2 SER 6 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1jcpA2 GLY 7 H 0.01 0.19 -0.13 -0.55 8.43 7.94 1jcpA2 GLY 7 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1jcpA2 GLY 7 HA3 0.01 0.17 0.70 -0.51 4.01 4.39 1jcpA2 LYS 8 H 0.01 0.26 -0.18 -0.55 8.42 7.96 1jcpA2 LYS 8 HA 0.01 0.08 0.55 -0.75 4.32 4.20 1jcpA2 LYS 8 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 1jcpA2 LYS 8 HB3 0.02 0.07 0.13 -0.04 1.79 1.97 1jcpA2 LYS 8 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 1jcpA2 LYS 8 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.42 1jcpA2 LYS 8 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1jcpA2 LYS 8 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1jcpA2 LYS 8 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1jcpA2 LYS 8 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1jcpA2 LEU 9 H 0.01 0.20 0.12 -0.55 8.37 8.15 1jcpA2 LEU 9 HA 0.00 0.05 0.48 -0.75 4.35 4.12 1jcpA2 LEU 9 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 1jcpA2 LEU 9 HB3 -0.00 0.02 0.20 -0.04 1.64 1.82 1jcpA2 LEU 9 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1jcpA2 LEU 9 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1jcpA2 LEU 9 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1jcpA2 ILE 10 H 0.01 0.41 0.10 -0.55 8.25 8.21 1jcpA2 ILE 10 HA -0.00 0.16 0.44 -0.75 4.18 4.02 1jcpA2 ILE 10 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 1jcpA2 ILE 10 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.41 1jcpA2 ILE 10 HG13 0.03 0.00 -0.20 -0.04 1.21 1.00 1jcpA2 ILE 10 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1jcpA2 ILE 10 HD13 0.07 -0.02 0.07 -0.04 0.88 0.96 1jcpA2 THR 12 H -0.06 0.17 -0.05 -0.55 8.28 7.80 1jcpA2 THR 12 HA -0.13 -0.02 0.23 -0.75 4.39 3.72 1jcpA2 THR 12 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1jcpA2 THR 12 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.11 1jcpA2 THR 13 H -0.25 0.19 0.23 -0.55 8.28 7.90 1jcpA2 THR 13 HA -0.01 0.14 0.81 -0.75 4.39 4.58 1jcpA2 THR 13 HB -0.04 -0.03 0.15 -0.04 4.32 4.36 1jcpA2 THR 13 HG23 0.28 -0.00 -0.04 -0.04 1.22 1.42 1jcpA2 ALA 14 H 0.04 0.24 0.01 -0.55 8.40 8.15 1jcpA2 ALA 14 HA 0.09 0.21 0.60 -0.75 4.34 4.50 1jcpA2 ALA 14 HB3 0.01 0.02 -0.05 -0.04 1.41 1.36