============================================================================= 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 1.000 -2.537 2.171 -99.200 -91.000 TRP6 2 1.020 -0.259 -4.023 0.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA10 ILE 2 H -1.13 0.16 -0.08 -0.55 8.25 6.65 1jdkA10 ILE 2 HA -0.09 0.01 -0.02 -0.75 4.18 3.33 1jdkA10 ILE 2 HB -0.16 -0.01 -0.06 -0.04 1.89 1.62 1jdkA10 ILE 2 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 1jdkA10 ILE 2 HG13 -0.04 -0.06 -0.34 -0.04 1.21 0.73 1jdkA10 ILE 2 HG23 -0.20 -0.00 -0.01 -0.04 0.93 0.68 1jdkA10 ILE 2 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 1jdkA10 TRP 3 H 0.34 0.45 0.07 -0.55 7.97 8.28 1jdkA10 TRP 3 HA 0.00 0.16 0.80 -0.75 4.62 4.82 1jdkA10 TRP 3 HB2 0.00 0.16 0.14 -0.04 3.23 3.49 1jdkA10 TRP 3 HB3 0.00 0.09 0.10 -0.04 3.23 3.38 1jdkA10 TRP 3 HD1 0.00 0.03 0.03 -0.04 7.22 7.24 1jdkA10 TRP 3 HE1 0.00 0.01 -0.02 -0.04 10.20 10.14 1jdkA10 TRP 3 HE3 0.00 0.03 -0.12 -0.04 7.59 7.46 1jdkA10 TRP 3 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 1jdkA10 TRP 3 HZ3 0.00 -0.04 -0.19 -0.04 7.13 6.86 1jdkA10 TRP 3 HH2 0.00 0.03 -0.07 -0.04 7.19 7.11 1jdkA10 GLY 4 H 0.09 0.24 -0.13 -0.55 8.43 8.08 1jdkA10 GLY 4 HA2 0.06 0.05 0.36 -0.51 4.01 3.97 1jdkA10 GLY 4 HA3 0.09 0.12 0.57 -0.51 4.01 4.28 1jdkA10 GLU 5 H 0.10 0.28 -0.14 -0.55 8.60 8.29 1jdkA10 GLU 5 HA 0.03 0.20 0.72 -0.75 4.29 4.48 1jdkA10 GLU 5 HB2 0.03 0.18 0.18 -0.04 2.09 2.43 1jdkA10 GLU 5 HB3 0.04 -0.23 -0.08 -0.04 1.99 1.67 1jdkA10 GLU 5 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.19 1jdkA10 GLU 5 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1jdkA10 SER 6 H 0.10 0.10 0.08 -0.55 8.46 8.19 1jdkA10 SER 6 HA 0.05 0.19 0.46 -0.75 4.49 4.43 1jdkA10 SER 6 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 1jdkA10 SER 6 HB3 0.04 0.15 -0.16 -0.04 3.93 3.92 1jdkA10 GLY 7 H 0.09 0.20 0.06 -0.55 8.43 8.24 1jdkA10 GLY 7 HA2 0.35 0.11 0.54 -0.51 4.01 4.50 1jdkA10 GLY 7 HA3 0.18 0.06 0.39 -0.51 4.01 4.13 1jdkA10 LYS 8 H 0.40 0.47 -0.14 -0.55 8.42 8.60 1jdkA10 LYS 8 HA -0.04 0.10 0.62 -0.75 4.32 4.24 1jdkA10 LYS 8 HB2 0.04 0.08 -0.22 -0.04 1.87 1.73 1jdkA10 LYS 8 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.73 1jdkA10 LYS 8 HG2 -0.06 -0.15 -0.10 -0.04 1.46 1.11 1jdkA10 LYS 8 HG3 -0.04 0.03 0.05 -0.04 1.46 1.46 1jdkA10 LYS 8 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1jdkA10 LYS 8 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.64 1jdkA10 LYS 8 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jdkA10 LYS 8 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1jdkA10 LEU 9 H -0.46 0.17 0.09 -0.55 8.37 7.63 1jdkA10 LEU 9 HA -1.28 0.06 0.35 -0.75 4.35 2.72 1jdkA10 LEU 9 HB2 -0.69 0.04 0.10 -0.04 1.64 1.05 1jdkA10 LEU 9 HB3 -1.10 0.00 0.11 -0.04 1.64 0.61 1jdkA10 LEU 9 HG -0.31 -0.06 0.08 -0.04 1.64 1.32 1jdkA10 LEU 9 HD13 -0.19 0.02 -0.12 -0.04 0.93 0.60 1jdkA10 LEU 9 HD23 -0.26 0.01 0.02 -0.04 0.89 0.61 1jdkA10 ILE 10 H -0.14 0.04 -0.38 -0.55 8.25 7.21 1jdkA10 ILE 10 HA -0.03 0.23 0.65 -0.75 4.18 4.28 1jdkA10 ILE 10 HB -0.09 0.04 -0.15 -0.04 1.89 1.65 1jdkA10 ILE 10 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 1jdkA10 ILE 10 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.11 1jdkA10 ILE 10 HG23 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1jdkA10 ILE 10 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1jdkA10 THR 12 H 0.03 0.14 0.03 -0.55 8.28 7.92 1jdkA10 THR 12 HA 0.04 -0.14 0.19 -0.75 4.39 3.73 1jdkA10 THR 12 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1jdkA10 THR 12 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 1jdkA10 THR 13 H 0.03 0.19 -0.10 -0.55 8.28 7.85 1jdkA10 THR 13 HA 0.02 0.12 0.71 -0.75 4.39 4.48 1jdkA10 THR 13 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 1jdkA10 THR 13 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 1jdkA10 ALA 14 H 0.01 0.18 -0.02 -0.55 8.40 8.03 1jdkA10 ALA 14 HA 0.01 0.20 0.42 -0.75 4.34 4.21 1jdkA10 ALA 14 HB3 0.01 0.02 0.04 -0.04 1.41 1.44