============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 71.355 92.533 57.953 -99.200 -91.000 TRP 7 1.040 69.773 92.112 65.323 -99.200 -91.000 TRP6 7 1.020 70.145 90.189 63.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2aP1 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 1y2aP1 GLY 1 HA3 0.00 -0.06 0.18 -0.51 4.01 3.62 1y2aP1 LYS 2 H -0.00 0.21 0.15 -0.55 8.42 8.23 1y2aP1 LYS 2 HA -0.01 0.16 0.85 -0.75 4.32 4.57 1y2aP1 LYS 2 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1y2aP1 LYS 2 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1y2aP1 LYS 2 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 1y2aP1 LYS 2 HG3 -0.01 -0.04 -0.41 -0.04 1.46 0.97 1y2aP1 LYS 2 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1y2aP1 LYS 2 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1y2aP1 LYS 2 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y2aP1 LYS 2 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1y2aP1 ILE 3 H -0.02 0.25 0.14 -0.55 8.25 8.07 1y2aP1 ILE 3 HA -0.02 0.12 0.72 -0.75 4.18 4.24 1y2aP1 ILE 3 HB -0.01 0.06 -0.00 -0.04 1.89 1.89 1y2aP1 ILE 3 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1y2aP1 ILE 3 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.11 1y2aP1 ILE 3 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.66 1y2aP1 ILE 3 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1y2aP1 SER 4 H -0.07 0.16 0.14 -0.55 8.46 8.14 1y2aP1 SER 4 HA -0.12 0.17 0.90 -0.75 4.49 4.68 1y2aP1 SER 4 HB2 -0.15 0.07 0.07 -0.04 3.95 3.91 1y2aP1 SER 4 HB3 -0.07 -0.00 0.02 -0.04 3.93 3.83 1y2aP1 LYS 5 H -0.26 0.16 0.19 -0.55 8.42 7.95 1y2aP1 LYS 5 HA -0.45 0.17 0.79 -0.75 4.32 4.07 1y2aP1 LYS 5 HB2 -0.33 0.04 -0.03 -0.04 1.87 1.52 1y2aP1 LYS 5 HB3 -0.39 -0.01 0.08 -0.04 1.79 1.43 1y2aP1 LYS 5 HG2 -1.44 -0.02 -0.17 -0.04 1.46 -0.21 1y2aP1 LYS 5 HG3 -1.57 0.02 -0.00 -0.04 1.46 -0.14 1y2aP1 LYS 5 HD2 -0.37 0.03 -0.04 -0.04 1.69 1.27 1y2aP1 LYS 5 HD3 -0.53 -0.00 -0.08 -0.04 1.68 1.03 1y2aP1 LYS 5 HE2 -1.63 -0.06 -0.10 -0.04 2.99 1.17 1y2aP1 LYS 5 HE3 -0.46 0.02 -0.05 -0.04 2.99 2.46 1y2aP1 HIS 6 H -0.40 0.16 0.05 -0.55 8.41 7.68 1y2aP1 HIS 6 HA -0.29 0.02 0.44 -0.75 4.63 4.06 1y2aP1 HIS 6 HB2 0.02 0.02 -0.01 -0.04 3.26 3.26 1y2aP1 HIS 6 HB3 -0.06 0.12 0.10 -0.04 3.20 3.32 1y2aP1 HIS 6 HD2 0.00 0.01 -0.13 -0.04 6.97 6.80 1y2aP1 HIS 6 HE1 0.14 0.01 0.01 -0.04 7.75 7.86 1y2aP1 TRP 7 H -0.17 0.22 0.05 -0.55 7.97 7.52 1y2aP1 TRP 7 HA 0.04 0.12 0.39 -0.75 4.62 4.42 1y2aP1 TRP 7 HB2 0.03 -0.09 0.24 -0.04 3.23 3.37 1y2aP1 TRP 7 HB3 0.06 0.22 0.19 -0.04 3.23 3.66 1y2aP1 TRP 7 HD1 0.02 -0.08 0.05 -0.04 7.22 7.16 1y2aP1 TRP 7 HE1 0.01 0.01 -0.04 -0.04 10.20 10.15 1y2aP1 TRP 7 HE3 0.15 0.28 -0.16 -0.04 7.59 7.83 1y2aP1 TRP 7 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 1y2aP1 TRP 7 HZ3 0.03 0.07 0.02 -0.04 7.13 7.21 1y2aP1 TRP 7 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.17 1y2aP1 THR 8 H 0.65 0.07 0.12 -0.55 8.28 8.57 1y2aP1 THR 8 HA 0.23 0.04 0.31 -0.75 4.39 4.22 1y2aP1 THR 8 HB 0.04 0.11 -0.07 -0.04 4.32 4.36 1y2aP1 THR 8 HG23 0.09 -0.22 0.08 -0.04 1.22 1.14 1y2aP1 GLY 9 H 0.07 0.01 0.03 -0.55 8.43 7.99 1y2aP1 GLY 9 HA2 0.03 -0.06 0.38 -0.51 4.01 3.85 1y2aP1 GLY 9 HA3 0.04 0.28 0.92 -0.51 4.01 4.75 1y2aP1 ILE 10 H 0.02 0.07 0.07 -0.55 8.25 7.86 1y2aP1 ILE 10 HA 0.02 0.30 0.75 -0.75 4.18 4.49 1y2aP1 ILE 10 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1y2aP1 ILE 10 HG12 0.03 0.13 -0.16 -0.04 1.49 1.45 1y2aP1 ILE 10 HG13 0.04 -0.25 -0.39 -0.04 1.21 0.57 1y2aP1 ILE 10 HG23 0.02 0.02 0.05 -0.04 0.93 0.97 1y2aP1 ILE 10 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85