============================================================================= 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 3.811 0.958 4.229 -99.200 -91.000 TRP6 2 1.020 5.167 2.227 5.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA20 ILE 2 H -0.20 0.16 0.10 -0.55 8.25 7.76 1jcpA20 ILE 2 HA -0.26 -0.10 0.25 -0.75 4.18 3.32 1jcpA20 ILE 2 HB -0.07 0.03 -0.00 -0.04 1.89 1.81 1jcpA20 ILE 2 HG12 -0.09 0.02 0.04 -0.04 1.49 1.42 1jcpA20 ILE 2 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 1jcpA20 ILE 2 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1jcpA20 ILE 2 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.80 1jcpA20 TRP 3 H -0.10 0.08 0.15 -0.55 7.97 7.56 1jcpA20 TRP 3 HA 0.00 0.12 0.50 -0.75 4.62 4.48 1jcpA20 TRP 3 HB2 0.00 0.05 0.04 -0.04 3.23 3.27 1jcpA20 TRP 3 HB3 0.00 0.03 -0.02 -0.04 3.23 3.20 1jcpA20 TRP 3 HD1 0.00 -0.07 -0.45 -0.04 7.22 6.66 1jcpA20 TRP 3 HE1 0.00 0.28 0.06 -0.04 10.20 10.50 1jcpA20 TRP 3 HE3 0.00 0.02 0.01 -0.04 7.59 7.58 1jcpA20 TRP 3 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1jcpA20 TRP 3 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1jcpA20 TRP 3 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.12 1jcpA20 GLY 4 H 0.21 0.25 -0.00 -0.55 8.43 8.34 1jcpA20 GLY 4 HA2 0.08 0.07 0.33 -0.51 4.01 3.98 1jcpA20 GLY 4 HA3 0.10 0.06 0.36 -0.51 4.01 4.02 1jcpA20 GLU 5 H 0.05 0.12 -0.00 -0.55 8.60 8.22 1jcpA20 GLU 5 HA 0.04 0.14 0.62 -0.75 4.29 4.33 1jcpA20 GLU 5 HB2 0.03 -0.03 0.11 -0.04 2.09 2.15 1jcpA20 GLU 5 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1jcpA20 GLU 5 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1jcpA20 GLU 5 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1jcpA20 SER 6 H 0.03 0.41 0.04 -0.55 8.46 8.39 1jcpA20 SER 6 HA 0.02 0.05 0.47 -0.75 4.49 4.27 1jcpA20 SER 6 HB2 0.02 0.10 -0.16 -0.04 3.95 3.87 1jcpA20 SER 6 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1jcpA20 GLY 7 H 0.01 0.15 -0.02 -0.55 8.43 8.03 1jcpA20 GLY 7 HA2 0.01 0.02 0.37 -0.51 4.01 3.89 1jcpA20 GLY 7 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1jcpA20 LYS 8 H 0.01 0.43 0.02 -0.55 8.42 8.33 1jcpA20 LYS 8 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1jcpA20 LYS 8 HB2 0.01 0.06 0.04 -0.04 1.87 1.95 1jcpA20 LYS 8 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 1jcpA20 LYS 8 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1jcpA20 LYS 8 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1jcpA20 LYS 8 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1jcpA20 LYS 8 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1jcpA20 LYS 8 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1jcpA20 LYS 8 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1jcpA20 LEU 9 H 0.01 0.13 0.11 -0.55 8.37 8.08 1jcpA20 LEU 9 HA 0.03 0.05 0.47 -0.75 4.35 4.15 1jcpA20 LEU 9 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 1jcpA20 LEU 9 HB3 0.02 -0.02 0.21 -0.04 1.64 1.81 1jcpA20 LEU 9 HG 0.03 0.12 -0.10 -0.04 1.64 1.66 1jcpA20 LEU 9 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1jcpA20 LEU 9 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1jcpA20 ILE 10 H 0.06 0.31 0.11 -0.55 8.25 8.18 1jcpA20 ILE 10 HA 0.08 0.16 0.33 -0.75 4.18 4.00 1jcpA20 ILE 10 HB 0.01 0.09 -0.16 -0.04 1.89 1.78 1jcpA20 ILE 10 HG12 -0.07 0.02 -0.06 -0.04 1.49 1.34 1jcpA20 ILE 10 HG13 0.09 -0.09 -0.06 -0.04 1.21 1.11 1jcpA20 ILE 10 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 1jcpA20 ILE 10 HD13 -0.14 0.01 -0.09 -0.04 0.88 0.61 1jcpA20 THR 12 H 0.14 0.11 -0.08 -0.55 8.28 7.91 1jcpA20 THR 12 HA 0.05 -0.01 0.24 -0.75 4.39 3.92 1jcpA20 THR 12 HB 0.03 0.04 0.01 -0.04 4.32 4.36 1jcpA20 THR 12 HG23 -0.05 0.01 0.05 -0.04 1.22 1.19 1jcpA20 THR 13 H 0.10 0.05 0.07 -0.55 8.28 7.95 1jcpA20 THR 13 HA 0.13 0.21 0.74 -0.75 4.39 4.71 1jcpA20 THR 13 HB 0.05 0.05 0.02 -0.04 4.32 4.40 1jcpA20 THR 13 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 1jcpA20 ALA 14 H 0.06 0.03 0.03 -0.55 8.40 7.97 1jcpA20 ALA 14 HA 0.02 0.23 0.41 -0.75 4.34 4.25 1jcpA20 ALA 14 HB3 0.02 0.02 0.05 -0.04 1.41 1.46