============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 1.448 3.923 -5.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnaA12 THR 87 HA 0.09 0.01 0.21 -0.75 4.39 3.95 1gnaA12 THR 87 HB 0.02 0.03 0.06 -0.04 4.32 4.38 1gnaA12 THR 87 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1gnaA12 CYS 88 H 0.05 0.31 0.08 -0.55 8.50 8.39 1gnaA12 CYS 88 HA 0.10 -0.09 0.67 -0.75 4.58 4.51 1gnaA12 CYS 88 HB2 0.05 0.08 0.10 -0.04 2.97 3.15 1gnaA12 CYS 88 HB3 0.06 0.04 0.27 -0.04 2.97 3.30 1gnaA12 GLU 89 H 0.04 0.22 -0.02 -0.55 8.60 8.30 1gnaA12 GLU 89 HA 0.02 0.11 0.40 -0.75 4.29 4.06 1gnaA12 GLU 89 HB2 0.02 0.04 0.12 -0.04 2.09 2.24 1gnaA12 GLU 89 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1gnaA12 GLU 89 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1gnaA12 GLU 89 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 1gnaA12 ILE 90 H 0.02 -0.01 -0.37 -0.55 8.25 7.34 1gnaA12 ILE 90 HA 0.01 0.23 0.69 -0.75 4.18 4.36 1gnaA12 ILE 90 HB -0.00 0.05 0.12 -0.04 1.89 2.02 1gnaA12 ILE 90 HG12 -0.01 -0.00 -0.15 -0.04 1.49 1.29 1gnaA12 ILE 90 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 1gnaA12 ILE 90 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 1gnaA12 ILE 90 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1gnaA12 CYS 91 H 0.03 0.60 -0.37 -0.55 8.50 8.21 1gnaA12 CYS 91 HA 0.05 0.03 0.37 -0.75 4.58 4.27 1gnaA12 CYS 91 HB2 0.01 0.02 -0.21 -0.04 2.97 2.76 1gnaA12 CYS 91 HB3 0.02 0.12 0.15 -0.04 2.97 3.22 1gnaA12 ALA 92 H 0.05 -0.08 -0.18 -0.55 8.40 7.64 1gnaA12 ALA 92 HA -0.07 0.11 0.23 -0.75 4.34 3.86 1gnaA12 ALA 92 HB3 -0.08 0.03 0.06 -0.04 1.41 1.37 1gnaA12 TYR 93 H 0.20 0.07 -0.14 -0.55 8.29 7.87 1gnaA12 TYR 93 HA 0.00 0.13 0.77 -0.75 4.56 4.71 1gnaA12 TYR 93 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 1gnaA12 TYR 93 HB3 0.00 -0.08 0.01 -0.04 2.98 2.87 1gnaA12 TYR 93 HD2 0.00 0.02 0.03 -0.04 7.15 7.16 1gnaA12 TYR 93 HE2 0.00 0.04 0.02 -0.04 6.85 6.86 1gnaA12 ALA 94 H 0.05 0.19 0.11 -0.55 8.40 8.21 1gnaA12 ALA 94 HA 0.03 0.20 0.19 -0.75 4.34 4.00 1gnaA12 ALA 94 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1gnaA12 ALA 95 H 0.10 -0.00 -0.41 -0.55 8.40 7.54 1gnaA12 ALA 95 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1gnaA12 ALA 95 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.40 1gnaA12 CYS 96 H 0.08 0.47 -0.39 -0.55 8.50 8.12 1gnaA12 CYS 96 HA 0.02 0.01 0.55 -0.75 4.58 4.41 1gnaA12 CYS 96 HB2 0.08 0.11 0.20 -0.04 2.97 3.31 1gnaA12 CYS 96 HB3 0.04 0.01 0.18 -0.04 2.97 3.16 1gnaA12 THR 97 H 0.02 0.48 -0.05 -0.55 8.28 8.18 1gnaA12 THR 97 HA 0.02 0.28 0.30 -0.75 4.39 4.23 1gnaA12 THR 97 HB 0.02 0.16 0.08 -0.04 4.32 4.53 1gnaA12 THR 97 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1gnaA12 GLY 98 H 0.01 0.15 0.03 -0.55 8.43 8.07 1gnaA12 GLY 98 HA2 0.01 -0.03 0.40 -0.51 4.01 3.87 1gnaA12 GLY 98 HA3 0.01 0.08 0.65 -0.51 4.01 4.24 1gnaA12 CYS 99 H 0.01 0.63 -0.56 -0.55 8.50 8.03 1gnaA12 CYS 99 HA 0.01 0.05 0.31 -0.75 4.58 4.19 1gnaA12 CYS 99 HB2 0.02 0.32 0.06 -0.04 2.97 3.32 1gnaA12 CYS 99 HB3 0.01 0.00 0.00 -0.04 2.97 2.94