============================================================================= 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. TYR 2 0.840 -11.908 -8.575 6.685 -99.200 -91.000 TYR 10 0.840 -3.917 -23.754 -8.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyvA2 LEU 2 H 0.04 0.21 0.01 -0.55 8.37 8.09 2oyvA2 LEU 2 HA 0.05 -0.08 0.19 -0.75 4.35 3.76 2oyvA2 LEU 2 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 2oyvA2 LEU 2 HB3 0.01 -0.02 0.07 -0.04 1.64 1.67 2oyvA2 LEU 2 HG 0.02 0.01 -0.25 -0.04 1.64 1.38 2oyvA2 LEU 2 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2oyvA2 LEU 2 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2oyvA2 TYR 3 H 0.15 0.15 0.05 -0.55 8.29 8.09 2oyvA2 TYR 3 HA 0.00 0.10 0.73 -0.75 4.56 4.64 2oyvA2 TYR 3 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 2oyvA2 TYR 3 HB3 0.00 -0.01 0.13 -0.04 2.98 3.06 2oyvA2 TYR 3 HD2 0.00 -0.03 -0.14 -0.04 7.15 6.94 2oyvA2 TYR 3 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 2oyvA2 GLU 4 H -0.25 0.18 0.12 -0.55 8.60 8.11 2oyvA2 GLU 4 HA -0.03 0.07 0.64 -0.75 4.29 4.23 2oyvA2 GLU 4 HB2 -0.06 0.05 -0.03 -0.04 2.09 2.01 2oyvA2 GLU 4 HB3 -0.06 0.01 -0.00 -0.04 1.99 1.89 2oyvA2 GLU 4 HG2 -0.15 -0.01 0.10 -0.04 2.34 2.24 2oyvA2 GLU 4 HG3 -0.14 -0.00 -0.01 -0.04 2.34 2.15 2oyvA2 ASN 5 H 0.01 0.15 0.15 -0.55 8.53 8.29 2oyvA2 ASN 5 HA 0.02 0.08 0.69 -0.75 4.76 4.80 2oyvA2 ASN 5 HB2 0.09 0.02 0.05 -0.04 2.88 3.00 2oyvA2 ASN 5 HB3 0.03 -0.01 0.16 -0.04 2.79 2.93 2oyvA2 ASN 5 HD21 0.12 0.00 -0.03 -0.04 7.03 7.08 2oyvA2 ASN 5 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.71 2oyvA2 LYS 6 H -0.01 0.24 0.12 -0.55 8.42 8.22 2oyvA2 LYS 6 HA -0.00 0.17 0.73 -0.75 4.32 4.46 2oyvA2 LYS 6 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.79 2oyvA2 LYS 6 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.77 2oyvA2 LYS 6 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 2oyvA2 LYS 6 HG3 -0.04 -0.07 -0.53 -0.04 1.46 0.79 2oyvA2 LYS 6 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 2oyvA2 LYS 6 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 2oyvA2 LYS 6 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2oyvA2 LYS 6 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.91 2oyvA2 PRO 7 HA 0.02 0.02 0.52 -0.51 4.44 4.48 2oyvA2 PRO 7 HB2 0.01 0.08 -0.07 -0.04 2.28 2.26 2oyvA2 PRO 7 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2oyvA2 PRO 7 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2oyvA2 PRO 7 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2oyvA2 PRO 7 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2oyvA2 PRO 7 HD3 0.01 0.13 0.08 -0.04 3.65 3.82 2oyvA2 ARG 8 H 0.02 0.10 0.17 -0.55 8.46 8.19 2oyvA2 ARG 8 HA 0.02 0.10 0.66 -0.75 4.34 4.36 2oyvA2 ARG 8 HB2 0.02 -0.02 0.17 -0.04 1.90 2.02 2oyvA2 ARG 8 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.76 2oyvA2 ARG 8 HG2 0.01 0.02 -0.00 -0.04 1.67 1.66 2oyvA2 ARG 8 HG3 0.02 0.03 0.04 -0.04 1.67 1.71 2oyvA2 ARG 8 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 2oyvA2 ARG 8 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2oyvA2 ARG 9 H 0.03 0.22 0.12 -0.55 8.46 8.27 2oyvA2 ARG 9 HA 0.02 0.18 0.70 -0.75 4.34 4.48 2oyvA2 ARG 9 HB2 0.01 0.06 -0.01 -0.04 1.90 1.93 2oyvA2 ARG 9 HB3 0.02 0.02 -0.17 -0.04 1.80 1.63 2oyvA2 ARG 9 HG2 0.04 0.03 0.01 -0.04 1.67 1.70 2oyvA2 ARG 9 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 2oyvA2 ARG 9 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 2oyvA2 ARG 9 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2oyvA2 PRO 10 HA 0.06 -0.00 0.57 -0.51 4.44 4.55 2oyvA2 PRO 10 HB2 0.02 0.02 0.08 -0.04 2.28 2.35 2oyvA2 PRO 10 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 2oyvA2 PRO 10 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2oyvA2 PRO 10 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2oyvA2 PRO 10 HD2 0.01 0.15 0.17 -0.04 3.68 3.97 2oyvA2 PRO 10 HD3 0.02 0.16 0.07 -0.04 3.65 3.85 2oyvA2 TYR 11 H 0.15 0.11 0.21 -0.55 8.29 8.21 2oyvA2 TYR 11 HA -0.00 0.17 0.46 -0.75 4.56 4.43 2oyvA2 TYR 11 HB2 -0.00 0.05 0.15 -0.04 3.06 3.21 2oyvA2 TYR 11 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.99 2oyvA2 TYR 11 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 2oyvA2 TYR 11 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.80 2oyvA2 ILE 12 H 0.07 0.02 -0.14 -0.55 8.25 7.66 2oyvA2 ILE 12 HA 0.01 0.15 0.59 -0.75 4.18 4.18 2oyvA2 ILE 12 HB 0.06 -0.04 0.07 -0.04 1.89 1.93 2oyvA2 ILE 12 HG12 0.01 0.01 0.06 -0.04 1.49 1.54 2oyvA2 ILE 12 HG13 0.03 0.03 0.10 -0.04 1.21 1.33 2oyvA2 ILE 12 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 2oyvA2 ILE 12 HD13 0.03 -0.00 0.01 -0.04 0.88 0.87 2oyvA2 LEU 13 H -0.03 0.25 -0.42 -0.55 8.37 7.62 2oyvA2 LEU 13 HA -0.04 0.17 0.38 -0.75 4.35 4.10 2oyvA2 LEU 13 HB2 -0.01 0.02 -0.20 -0.04 1.64 1.40 2oyvA2 LEU 13 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.57 2oyvA2 LEU 13 HG -0.02 0.01 0.03 -0.04 1.64 1.61 2oyvA2 LEU 13 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2oyvA2 LEU 13 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82