============================================================================= 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 -5.824 -1.640 -0.863 -99.200 -91.000 TYR 10 0.840 2.414 2.262 -5.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2frbA9 GLU 1 HA -0.07 -0.07 0.15 -0.75 4.29 3.55 2frbA9 GLU 1 HB2 -0.04 -0.18 0.12 -0.04 2.09 1.95 2frbA9 GLU 1 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.97 2frbA9 GLU 1 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 2frbA9 GLU 1 HG3 -0.10 0.05 -0.06 -0.04 2.34 2.20 2frbA9 CYS 2 H -0.05 -0.00 0.03 -0.55 8.50 7.94 2frbA9 CYS 2 HA -0.02 -0.10 0.38 -0.75 4.58 4.08 2frbA9 CYS 2 HB2 -0.09 0.29 -0.30 -0.04 2.97 2.83 2frbA9 CYS 2 HB3 -0.04 -0.18 0.13 -0.04 2.97 2.84 2frbA9 CYS 3 H 0.01 0.11 0.01 -0.55 8.50 8.08 2frbA9 CYS 3 HA -0.14 0.23 0.51 -0.75 4.58 4.42 2frbA9 CYS 3 HB2 -0.06 0.11 -0.29 -0.04 2.97 2.69 2frbA9 CYS 3 HB3 0.00 -0.02 0.01 -0.04 2.97 2.93 2frbA9 PRO 5 HA -0.14 0.01 0.23 -0.51 4.44 4.02 2frbA9 PRO 5 HB2 -0.08 0.02 0.05 -0.04 2.28 2.23 2frbA9 PRO 5 HB3 -0.21 0.03 0.09 -0.04 2.02 1.89 2frbA9 PRO 5 HG2 -0.04 0.02 0.01 -0.04 2.03 1.97 2frbA9 PRO 5 HG3 -0.10 0.03 0.04 -0.04 2.03 1.96 2frbA9 PRO 5 HD2 0.01 0.00 0.25 -0.04 3.68 3.90 2frbA9 PRO 5 HD3 -0.01 0.06 0.11 -0.04 3.65 3.77 2frbA9 ALA 6 H 0.03 0.23 0.06 -0.55 8.40 8.18 2frbA9 ALA 6 HA 0.01 0.23 0.79 -0.75 4.34 4.62 2frbA9 ALA 6 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2frbA9 CYS 7 H 0.08 0.06 -0.26 -0.55 8.50 7.82 2frbA9 CYS 7 HA 0.06 0.20 0.55 -0.75 4.58 4.63 2frbA9 CYS 7 HB2 0.14 -0.06 -0.06 -0.04 2.97 2.95 2frbA9 CYS 7 HB3 0.11 -0.00 -0.28 -0.04 2.97 2.76 2frbA9 GLY 8 H 0.05 0.16 -0.40 -0.55 8.43 7.70 2frbA9 GLY 8 HA2 0.03 0.11 0.20 -0.51 4.01 3.84 2frbA9 GLY 8 HA3 0.05 0.15 0.82 -0.51 4.01 4.51 2frbA9 ARG 9 H 0.05 0.21 0.11 -0.55 8.46 8.28 2frbA9 ARG 9 HA 0.07 0.26 0.96 -0.75 4.34 4.88 2frbA9 ARG 9 HB2 0.03 0.04 0.15 -0.04 1.90 2.08 2frbA9 ARG 9 HB3 0.02 0.01 -0.01 -0.04 1.80 1.77 2frbA9 ARG 9 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2frbA9 ARG 9 HG3 -0.04 0.04 -0.22 -0.04 1.67 1.41 2frbA9 ARG 9 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2frbA9 ARG 9 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2frbA9 HIS 10 H 0.17 0.10 -0.26 -0.55 8.41 7.88 2frbA9 HIS 10 HA 0.04 0.27 0.79 -0.75 4.63 4.97 2frbA9 HIS 10 HB2 0.02 -0.06 0.02 -0.04 3.26 3.20 2frbA9 HIS 10 HB3 0.02 0.03 0.09 -0.04 3.20 3.30 2frbA9 HIS 10 HD2 0.01 0.08 0.02 -0.04 6.97 7.04 2frbA9 HIS 10 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 2frbA9 TYR 11 H 0.24 0.10 -0.62 -0.55 8.29 7.46 2frbA9 TYR 11 HA 0.01 0.02 0.33 -0.75 4.56 4.16 2frbA9 TYR 11 HB2 0.02 -0.12 -0.06 -0.04 3.06 2.86 2frbA9 TYR 11 HB3 0.03 0.06 0.02 -0.04 2.98 3.05 2frbA9 TYR 11 HD2 0.01 -0.05 0.01 -0.04 7.15 7.08 2frbA9 TYR 11 HE2 0.00 0.01 -0.11 -0.04 6.85 6.71 2frbA9 SER 12 H -0.20 0.41 0.27 -0.55 8.46 8.39 2frbA9 SER 12 HA -0.29 0.05 0.99 -0.75 4.49 4.48 2frbA9 SER 12 HB2 -0.19 0.27 0.28 -0.04 3.95 4.27 2frbA9 SER 12 HB3 -0.14 -0.08 0.10 -0.04 3.93 3.76 2frbA9 CYS 13 H -0.66 0.09 -0.09 -0.55 8.50 7.30 2frbA9 CYS 13 HA -0.23 0.18 0.21 -0.75 4.58 3.99 2frbA9 CYS 13 HB2 -0.26 -0.00 0.06 -0.04 2.97 2.72 2frbA9 CYS 13 HB3 -0.10 -0.00 0.04 -0.04 2.97 2.86