============================================================================= 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. HIS 4 0.900 2.284 2.328 5.622 -99.200 -91.000 TYR 11 0.840 1.778 -0.398 -3.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8tA12 ARG 1 HA 0.00 0.02 0.21 -0.75 4.34 3.82 1r8tA12 ARG 1 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1r8tA12 ARG 1 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.66 1r8tA12 ARG 1 HG2 -0.00 0.18 0.04 -0.04 1.67 1.85 1r8tA12 ARG 1 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1r8tA12 ARG 1 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1r8tA12 ARG 1 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1r8tA12 CYS 2 H -0.01 0.16 0.01 -0.55 8.50 8.11 1r8tA12 CYS 2 HA -0.26 0.10 0.70 -0.75 4.58 4.37 1r8tA12 CYS 2 HB2 0.25 -0.15 0.01 -0.04 2.97 3.04 1r8tA12 CYS 2 HB3 0.19 0.18 -0.13 -0.04 2.97 3.17 1r8tA12 CYS 3 H -0.61 0.25 0.04 -0.55 8.50 7.64 1r8tA12 CYS 3 HA -0.08 0.13 0.91 -0.75 4.58 4.79 1r8tA12 CYS 3 HB2 -0.15 0.03 -0.07 -0.04 2.97 2.74 1r8tA12 CYS 3 HB3 -0.17 0.05 0.08 -0.04 2.97 2.89 1r8tA12 HIS 4 H -0.33 0.05 -0.15 -0.55 8.41 7.44 1r8tA12 HIS 4 HA 0.04 0.32 0.92 -0.75 4.63 5.15 1r8tA12 HIS 4 HB2 0.03 -0.12 0.09 -0.04 3.26 3.22 1r8tA12 HIS 4 HB3 0.02 0.11 0.09 -0.04 3.20 3.38 1r8tA12 HIS 4 HD2 0.01 0.07 -0.00 -0.04 6.97 7.01 1r8tA12 HIS 4 HE1 0.02 0.15 0.05 -0.04 7.75 7.93 1r8tA12 PRO 5 HA 0.10 0.09 0.40 -0.51 4.44 4.52 1r8tA12 PRO 5 HB2 0.04 0.07 0.00 -0.04 2.28 2.35 1r8tA12 PRO 5 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 1r8tA12 PRO 5 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 1r8tA12 PRO 5 HG3 0.05 0.09 0.08 -0.04 2.03 2.20 1r8tA12 PRO 5 HD2 0.15 0.09 0.24 -0.04 3.68 4.12 1r8tA12 PRO 5 HD3 0.10 0.20 0.20 -0.04 3.65 4.10 1r8tA12 GLN 6 H 0.10 0.03 -0.51 -0.55 8.47 7.55 1r8tA12 GLN 6 HA 0.00 0.11 0.35 -0.75 4.36 4.06 1r8tA12 GLN 6 HB2 -0.16 -0.05 0.04 -0.04 2.15 1.94 1r8tA12 GLN 6 HB3 -0.05 0.03 -0.09 -0.04 2.02 1.87 1r8tA12 GLN 6 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.34 1r8tA12 GLN 6 HG3 -0.05 0.01 0.04 -0.04 2.39 2.35 1r8tA12 GLN 6 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.89 1r8tA12 GLN 6 HE22 -0.08 0.00 -0.01 -0.04 7.69 7.57 1r8tA12 CYS 7 H 0.18 0.20 -0.36 -0.55 8.50 7.97 1r8tA12 CYS 7 HA 0.04 0.18 0.63 -0.75 4.58 4.68 1r8tA12 CYS 7 HB2 0.19 -0.08 -0.05 -0.04 2.97 2.99 1r8tA12 CYS 7 HB3 0.08 0.08 -0.51 -0.04 2.97 2.58 1r8tA12 GLY 8 H 0.07 0.04 -0.21 -0.55 8.43 7.79 1r8tA12 GLY 8 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1r8tA12 GLY 8 HA3 -0.07 0.05 0.36 -0.51 4.01 3.84 1r8tA12 ALA 9 H -0.18 0.15 0.17 -0.55 8.40 8.00 1r8tA12 ALA 9 HA -0.70 0.04 0.37 -0.75 4.34 3.29 1r8tA12 ALA 9 HB3 -0.16 0.01 0.11 -0.04 1.41 1.34 1r8tA12 ALA 10 H -0.22 0.27 -0.54 -0.55 8.40 7.37 1r8tA12 ALA 10 HA -0.11 0.13 0.68 -0.75 4.34 4.28 1r8tA12 ALA 10 HB3 -0.05 -0.03 0.12 -0.04 1.41 1.42 1r8tA12 TYR 11 H -0.65 0.20 -0.68 -0.55 8.29 6.60 1r8tA12 TYR 11 HA 0.01 0.08 0.51 -0.75 4.56 4.40 1r8tA12 TYR 11 HB2 -0.03 -0.17 0.30 -0.04 3.06 3.11 1r8tA12 TYR 11 HB3 0.00 -0.03 0.02 -0.04 2.98 2.93 1r8tA12 TYR 11 HD2 -0.00 -0.06 -0.19 -0.04 7.15 6.86 1r8tA12 TYR 11 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 1r8tA12 SER 12 H 0.10 0.74 0.20 -0.55 8.46 8.95 1r8tA12 SER 12 HA 0.07 0.13 0.65 -0.75 4.49 4.59 1r8tA12 SER 12 HB2 0.04 -0.15 0.08 -0.04 3.95 3.88 1r8tA12 SER 12 HB3 0.01 0.22 0.23 -0.04 3.93 4.35 1r8tA12 CYS 13 H -0.14 0.20 -0.02 -0.55 8.50 7.99 1r8tA12 CYS 13 HA -0.11 0.06 0.35 -0.75 4.58 4.14 1r8tA12 CYS 13 HB2 -0.23 0.01 0.02 -0.04 2.97 2.73 1r8tA12 CYS 13 HB3 -0.15 0.04 0.07 -0.04 2.97 2.89 1r8tA12 ARG 14 H -0.06 0.02 -0.38 -0.55 8.46 7.49 1r8tA12 ARG 14 HA -0.03 0.24 0.75 -0.75 4.34 4.55 1r8tA12 ARG 14 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 1r8tA12 ARG 14 HB3 -0.05 0.03 -0.08 -0.04 1.80 1.66 1r8tA12 ARG 14 HG2 -0.07 -0.07 -0.10 -0.04 1.67 1.40 1r8tA12 ARG 14 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.50 1r8tA12 ARG 14 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1r8tA12 ARG 14 HD3 -0.02 0.02 0.01 -0.04 3.22 3.18 1r8tA12 LYS 15 H -0.01 0.42 -0.40 -0.55 8.42 7.87 1r8tA12 LYS 15 HA 0.00 0.15 0.31 -0.75 4.32 4.02 1r8tA12 LYS 15 HB2 0.02 -0.09 -0.19 -0.04 1.87 1.58 1r8tA12 LYS 15 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1r8tA12 LYS 15 HG2 0.01 0.06 0.19 -0.04 1.46 1.67 1r8tA12 LYS 15 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 1r8tA12 LYS 15 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1r8tA12 LYS 15 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1r8tA12 LYS 15 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1r8tA12 LYS 15 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91