============================================================================= 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 -4.936 3.451 6.078 -99.200 -91.000 TRP6 2 1.020 -2.979 2.519 7.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA1 ILE 2 H -0.26 0.10 0.07 -0.55 8.25 7.61 1jdkA1 ILE 2 HA 0.02 -0.04 0.16 -0.75 4.18 3.58 1jdkA1 ILE 2 HB -0.03 0.04 0.03 -0.04 1.89 1.89 1jdkA1 ILE 2 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1jdkA1 ILE 2 HG13 0.13 -0.01 -0.01 -0.04 1.21 1.27 1jdkA1 ILE 2 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.61 1jdkA1 ILE 2 HD13 0.08 0.02 0.02 -0.04 0.88 0.95 1jdkA1 TRP 3 H 0.46 0.18 -0.01 -0.55 7.97 8.04 1jdkA1 TRP 3 HA 0.00 0.13 0.56 -0.75 4.62 4.55 1jdkA1 TRP 3 HB2 0.00 0.00 0.18 -0.04 3.23 3.37 1jdkA1 TRP 3 HB3 0.00 0.05 0.09 -0.04 3.23 3.33 1jdkA1 TRP 3 HD1 0.00 0.02 -0.01 -0.04 7.22 7.18 1jdkA1 TRP 3 HE1 0.00 0.01 -0.03 -0.04 10.20 10.15 1jdkA1 TRP 3 HE3 0.00 -0.07 0.04 -0.04 7.59 7.52 1jdkA1 TRP 3 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.39 1jdkA1 TRP 3 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1jdkA1 TRP 3 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1jdkA1 GLY 4 H -0.01 0.35 -0.12 -0.55 8.43 8.10 1jdkA1 GLY 4 HA2 0.06 0.08 0.36 -0.51 4.01 3.99 1jdkA1 GLY 4 HA3 0.05 0.06 0.36 -0.51 4.01 3.97 1jdkA1 GLU 5 H 0.00 0.16 -0.08 -0.55 8.60 8.14 1jdkA1 GLU 5 HA -0.02 0.14 0.73 -0.75 4.29 4.38 1jdkA1 GLU 5 HB2 0.00 0.03 -0.12 -0.04 2.09 1.96 1jdkA1 GLU 5 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 1jdkA1 GLU 5 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1jdkA1 GLU 5 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.31 1jdkA1 SER 6 H -0.06 0.18 -0.06 -0.55 8.46 7.97 1jdkA1 SER 6 HA -0.05 0.06 0.59 -0.75 4.49 4.33 1jdkA1 SER 6 HB2 -0.11 0.12 -0.02 -0.04 3.95 3.90 1jdkA1 SER 6 HB3 -0.11 0.03 -0.07 -0.04 3.93 3.74 1jdkA1 GLY 7 H -0.10 0.21 -0.03 -0.55 8.43 7.97 1jdkA1 GLY 7 HA2 -0.06 0.06 0.35 -0.51 4.01 3.85 1jdkA1 GLY 7 HA3 -0.04 0.13 0.62 -0.51 4.01 4.20 1jdkA1 LYS 8 H -0.04 0.25 -0.11 -0.55 8.42 7.97 1jdkA1 LYS 8 HA -0.03 0.16 0.55 -0.75 4.32 4.24 1jdkA1 LYS 8 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 1jdkA1 LYS 8 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 1jdkA1 LYS 8 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 1jdkA1 LYS 8 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1jdkA1 LYS 8 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1jdkA1 LYS 8 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1jdkA1 LYS 8 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1jdkA1 LYS 8 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1jdkA1 LEU 9 H -0.03 0.01 -0.09 -0.55 8.37 7.71 1jdkA1 LEU 9 HA -0.04 0.19 0.56 -0.75 4.35 4.31 1jdkA1 LEU 9 HB2 -0.02 0.11 -0.17 -0.04 1.64 1.52 1jdkA1 LEU 9 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 1jdkA1 LEU 9 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 1jdkA1 LEU 9 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1jdkA1 LEU 9 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1jdkA1 ILE 10 H -0.02 0.14 0.06 -0.55 8.25 7.88 1jdkA1 ILE 10 HA -0.03 0.19 0.61 -0.75 4.18 4.20 1jdkA1 ILE 10 HB -0.01 0.06 -0.20 -0.04 1.89 1.70 1jdkA1 ILE 10 HG12 0.00 0.10 0.01 -0.04 1.49 1.55 1jdkA1 ILE 10 HG13 -0.00 -0.16 -0.22 -0.04 1.21 0.79 1jdkA1 ILE 10 HG23 -0.01 0.02 0.02 -0.04 0.93 0.92 1jdkA1 ILE 10 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1jdkA1 THR 12 H -0.01 0.26 0.12 -0.55 8.28 8.11 1jdkA1 THR 12 HA 0.00 -0.01 0.30 -0.75 4.39 3.93 1jdkA1 THR 12 HB 0.01 0.01 -0.03 -0.04 4.32 4.28 1jdkA1 THR 12 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1jdkA1 THR 13 H 0.00 0.09 -0.23 -0.55 8.28 7.60 1jdkA1 THR 13 HA 0.00 0.17 0.76 -0.75 4.39 4.57 1jdkA1 THR 13 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1jdkA1 THR 13 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1jdkA1 ALA 14 H -0.00 0.28 -0.13 -0.55 8.40 8.00 1jdkA1 ALA 14 HA -0.00 0.21 0.45 -0.75 4.34 4.25 1jdkA1 ALA 14 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45