============================================================================= 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 9 0.900 -5.559 -1.173 -0.527 -99.200 -91.000 TYR 10 0.840 2.217 2.643 -5.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2frbA12 GLU 1 HA -0.05 -0.10 0.19 -0.75 4.29 3.58 2frbA12 GLU 1 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.13 2frbA12 GLU 1 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.04 2frbA12 GLU 1 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2frbA12 GLU 1 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2frbA12 CYS 2 H -0.09 0.13 -0.03 -0.55 8.50 7.96 2frbA12 CYS 2 HA -0.05 -0.11 0.37 -0.75 4.58 4.04 2frbA12 CYS 2 HB2 -0.21 0.12 -0.27 -0.04 2.97 2.58 2frbA12 CYS 2 HB3 -0.17 -0.11 0.16 -0.04 2.97 2.81 2frbA12 CYS 3 H -0.04 0.09 0.08 -0.55 8.50 8.08 2frbA12 CYS 3 HA -0.40 0.17 0.34 -0.75 4.58 3.93 2frbA12 CYS 3 HB2 -0.15 0.31 -0.06 -0.04 2.97 3.02 2frbA12 CYS 3 HB3 -0.07 -0.06 0.03 -0.04 2.97 2.84 2frbA12 PRO 5 HA -0.07 -0.01 0.21 -0.51 4.44 4.07 2frbA12 PRO 5 HB2 -0.06 0.02 0.05 -0.04 2.28 2.26 2frbA12 PRO 5 HB3 -0.17 0.02 0.08 -0.04 2.02 1.92 2frbA12 PRO 5 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2frbA12 PRO 5 HG3 -0.05 0.03 0.06 -0.04 2.03 2.04 2frbA12 PRO 5 HD2 0.04 -0.00 0.09 -0.04 3.68 3.77 2frbA12 PRO 5 HD3 0.07 0.08 0.61 -0.04 3.65 4.37 2frbA12 ALA 6 H 0.05 0.23 0.10 -0.55 8.40 8.24 2frbA12 ALA 6 HA 0.02 0.23 0.81 -0.75 4.34 4.65 2frbA12 ALA 6 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2frbA12 CYS 7 H 0.08 0.04 -0.23 -0.55 8.50 7.84 2frbA12 CYS 7 HA 0.05 0.21 0.58 -0.75 4.58 4.66 2frbA12 CYS 7 HB2 0.11 -0.10 -0.01 -0.04 2.97 2.93 2frbA12 CYS 7 HB3 0.09 -0.02 -0.30 -0.04 2.97 2.71 2frbA12 GLY 8 H 0.05 0.15 -0.37 -0.55 8.43 7.72 2frbA12 GLY 8 HA2 0.03 0.10 0.21 -0.51 4.01 3.85 2frbA12 GLY 8 HA3 0.05 0.16 0.82 -0.51 4.01 4.53 2frbA12 ARG 9 H 0.08 0.23 0.10 -0.55 8.46 8.31 2frbA12 ARG 9 HA 0.07 0.26 0.96 -0.75 4.34 4.87 2frbA12 ARG 9 HB2 0.05 0.03 0.16 -0.04 1.90 2.09 2frbA12 ARG 9 HB3 0.03 0.01 -0.01 -0.04 1.80 1.78 2frbA12 ARG 9 HG2 0.04 -0.02 0.02 -0.04 1.67 1.66 2frbA12 ARG 9 HG3 0.06 0.05 -0.30 -0.04 1.67 1.44 2frbA12 ARG 9 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2frbA12 ARG 9 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2frbA12 HIS 10 H 0.17 0.10 -0.29 -0.55 8.41 7.85 2frbA12 HIS 10 HA 0.04 0.27 0.80 -0.75 4.63 4.99 2frbA12 HIS 10 HB2 0.02 -0.05 -0.02 -0.04 3.26 3.18 2frbA12 HIS 10 HB3 0.03 0.05 0.06 -0.04 3.20 3.29 2frbA12 HIS 10 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 2frbA12 HIS 10 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2frbA12 TYR 11 H 0.22 0.11 -0.60 -0.55 8.29 7.47 2frbA12 TYR 11 HA -0.05 0.00 0.32 -0.75 4.56 4.08 2frbA12 TYR 11 HB2 -0.00 -0.11 -0.10 -0.04 3.06 2.81 2frbA12 TYR 11 HB3 0.01 0.06 -0.03 -0.04 2.98 2.97 2frbA12 TYR 11 HD2 -0.01 -0.04 -0.14 -0.04 7.15 6.92 2frbA12 TYR 11 HE2 -0.01 0.04 -0.24 -0.04 6.85 6.60 2frbA12 SER 12 H -0.37 0.40 0.01 -0.55 8.46 7.96 2frbA12 SER 12 HA -0.30 0.09 0.97 -0.75 4.49 4.50 2frbA12 SER 12 HB2 -0.23 -0.02 -0.12 -0.04 3.95 3.55 2frbA12 SER 12 HB3 -0.25 0.15 0.17 -0.04 3.93 3.96 2frbA12 CYS 13 H -0.36 0.11 -0.00 -0.55 8.50 7.70 2frbA12 CYS 13 HA -0.23 0.27 0.76 -0.75 4.58 4.63 2frbA12 CYS 13 HB2 -0.23 -0.00 -0.04 -0.04 2.97 2.65 2frbA12 CYS 13 HB3 -0.06 0.02 0.05 -0.04 2.97 2.94