============================================================================= 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 2.900 1.105 0.098 -99.200 -91.000 TRP6 2 1.020 3.843 -1.028 -0.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA10 ILE 2 H -0.09 0.12 0.11 -0.55 8.25 7.84 1jcpA10 ILE 2 HA -0.44 -0.03 0.20 -0.75 4.18 3.16 1jcpA10 ILE 2 HB -0.22 0.01 -0.06 -0.04 1.89 1.57 1jcpA10 ILE 2 HG12 -0.08 0.02 -0.04 -0.04 1.49 1.35 1jcpA10 ILE 2 HG13 -0.07 -0.01 0.01 -0.04 1.21 1.10 1jcpA10 ILE 2 HG23 -0.20 0.01 0.02 -0.04 0.93 0.72 1jcpA10 ILE 2 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 1jcpA10 TRP 3 H -0.61 0.19 0.04 -0.55 7.97 7.03 1jcpA10 TRP 3 HA 0.00 0.10 0.64 -0.75 4.62 4.61 1jcpA10 TRP 3 HB2 0.00 0.09 0.04 -0.04 3.23 3.31 1jcpA10 TRP 3 HB3 0.00 -0.08 -0.01 -0.04 3.23 3.10 1jcpA10 TRP 3 HD1 0.00 0.00 0.15 -0.04 7.22 7.33 1jcpA10 TRP 3 HE1 0.00 0.01 0.05 -0.04 10.20 10.22 1jcpA10 TRP 3 HE3 0.00 -0.16 -0.13 -0.04 7.59 7.26 1jcpA10 TRP 3 HZ2 0.00 -0.04 0.05 -0.04 7.44 7.41 1jcpA10 TRP 3 HZ3 0.00 0.10 0.13 -0.04 7.13 7.31 1jcpA10 TRP 3 HH2 0.00 0.04 0.06 -0.04 7.19 7.25 1jcpA10 GLY 4 H 0.12 0.28 0.07 -0.55 8.43 8.36 1jcpA10 GLY 4 HA2 0.09 0.10 0.46 -0.51 4.01 4.15 1jcpA10 GLY 4 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1jcpA10 GLU 5 H 0.15 0.44 -0.26 -0.55 8.60 8.39 1jcpA10 GLU 5 HA 0.04 0.07 0.57 -0.75 4.29 4.22 1jcpA10 GLU 5 HB2 0.02 0.00 -0.08 -0.04 2.09 1.99 1jcpA10 GLU 5 HB3 0.04 0.10 -0.10 -0.04 1.99 1.99 1jcpA10 GLU 5 HG2 0.03 0.15 0.01 -0.04 2.34 2.48 1jcpA10 GLU 5 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.20 1jcpA10 SER 6 H 0.03 0.16 0.04 -0.55 8.46 8.14 1jcpA10 SER 6 HA 0.03 0.10 0.54 -0.75 4.49 4.40 1jcpA10 SER 6 HB2 0.03 0.00 0.07 -0.04 3.95 4.00 1jcpA10 SER 6 HB3 0.01 0.00 0.18 -0.04 3.93 4.09 1jcpA10 GLY 7 H -0.02 0.30 0.02 -0.55 8.43 8.19 1jcpA10 GLY 7 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 1jcpA10 GLY 7 HA3 -0.03 0.08 0.52 -0.51 4.01 4.07 1jcpA10 LYS 8 H -0.06 0.14 -0.03 -0.55 8.42 7.92 1jcpA10 LYS 8 HA -0.15 0.12 0.67 -0.75 4.32 4.21 1jcpA10 LYS 8 HB2 -0.14 0.03 0.02 -0.04 1.87 1.74 1jcpA10 LYS 8 HB3 -0.08 0.03 0.04 -0.04 1.79 1.73 1jcpA10 LYS 8 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.37 1jcpA10 LYS 8 HG3 -0.10 -0.10 -0.04 -0.04 1.46 1.18 1jcpA10 LYS 8 HD2 -0.07 0.09 -0.03 -0.04 1.69 1.64 1jcpA10 LYS 8 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 1jcpA10 LYS 8 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1jcpA10 LYS 8 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1jcpA10 LEU 9 H -0.33 0.19 0.10 -0.55 8.37 7.78 1jcpA10 LEU 9 HA -1.27 0.17 0.72 -0.75 4.35 3.22 1jcpA10 LEU 9 HB2 -0.49 0.00 0.19 -0.04 1.64 1.30 1jcpA10 LEU 9 HB3 -1.10 0.02 0.21 -0.04 1.64 0.73 1jcpA10 LEU 9 HG -0.19 0.03 0.01 -0.04 1.64 1.45 1jcpA10 LEU 9 HD13 -0.13 -0.00 -0.13 -0.04 0.93 0.63 1jcpA10 LEU 9 HD23 0.03 -0.00 0.04 -0.04 0.89 0.91 1jcpA10 ILE 10 H -0.45 0.27 -0.53 -0.55 8.25 6.99 1jcpA10 ILE 10 HA -0.23 0.15 0.24 -0.75 4.18 3.59 1jcpA10 ILE 10 HB -0.31 0.21 -0.12 -0.04 1.89 1.62 1jcpA10 ILE 10 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 1jcpA10 ILE 10 HG13 -0.05 -0.00 -0.03 -0.04 1.21 1.08 1jcpA10 ILE 10 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.60 1jcpA10 ILE 10 HD13 0.01 0.00 -0.17 -0.04 0.88 0.69 1jcpA10 THR 12 H 0.25 0.07 -0.13 -0.55 8.28 7.92 1jcpA10 THR 12 HA 0.07 -0.01 0.24 -0.75 4.39 3.94 1jcpA10 THR 12 HB 0.06 0.01 0.07 -0.04 4.32 4.42 1jcpA10 THR 12 HG23 0.05 -0.00 0.02 -0.04 1.22 1.24 1jcpA10 THR 13 H 0.09 0.14 0.02 -0.55 8.28 7.97 1jcpA10 THR 13 HA 0.07 0.11 0.65 -0.75 4.39 4.46 1jcpA10 THR 13 HB -0.03 0.02 0.12 -0.04 4.32 4.39 1jcpA10 THR 13 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1jcpA10 ALA 14 H 0.11 0.20 0.05 -0.55 8.40 8.21 1jcpA10 ALA 14 HA 0.35 0.11 0.22 -0.75 4.34 4.26 1jcpA10 ALA 14 HB3 0.09 0.03 0.04 -0.04 1.41 1.52