============================================================================= 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 -0.939 -5.921 1.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA9 THR 87 HA 0.01 -0.11 0.25 -0.75 4.39 3.79 1gnbA9 THR 87 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1gnbA9 THR 87 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 1gnbA9 CYS 88 H 0.01 0.26 0.23 -0.55 8.50 8.45 1gnbA9 CYS 88 HA 0.01 0.04 0.51 -0.75 4.58 4.39 1gnbA9 CYS 88 HB2 0.03 0.30 -0.35 -0.04 2.97 2.91 1gnbA9 CYS 88 HB3 0.03 0.08 -0.10 -0.04 2.97 2.94 1gnbA9 GLU 89 H 0.01 0.08 0.06 -0.55 8.60 8.21 1gnbA9 GLU 89 HA 0.01 0.16 0.64 -0.75 4.29 4.35 1gnbA9 GLU 89 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1gnbA9 GLU 89 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 1gnbA9 GLU 89 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1gnbA9 GLU 89 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1gnbA9 ILE 90 H 0.01 0.12 0.04 -0.55 8.25 7.88 1gnbA9 ILE 90 HA 0.02 0.14 0.39 -0.75 4.18 3.98 1gnbA9 ILE 90 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 1gnbA9 ILE 90 HG12 0.01 0.06 -0.01 -0.04 1.49 1.50 1gnbA9 ILE 90 HG13 0.01 -0.06 0.08 -0.04 1.21 1.20 1gnbA9 ILE 90 HG23 0.01 0.00 -0.02 -0.04 0.93 0.89 1gnbA9 ILE 90 HD13 0.01 0.01 0.03 -0.04 0.88 0.88 1gnbA9 CYS 91 H 0.03 0.75 0.10 -0.55 8.50 8.83 1gnbA9 CYS 91 HA 0.07 0.08 0.71 -0.75 4.58 4.69 1gnbA9 CYS 91 HB2 0.06 0.13 -0.16 -0.04 2.97 2.96 1gnbA9 CYS 91 HB3 0.13 -0.07 -0.15 -0.04 2.97 2.84 1gnbA9 ALA 92 H 0.08 0.18 0.06 -0.55 8.40 8.18 1gnbA9 ALA 92 HA -0.01 0.11 0.45 -0.75 4.34 4.14 1gnbA9 ALA 92 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1gnbA9 TYR 93 H 0.27 0.04 -0.28 -0.55 8.29 7.77 1gnbA9 TYR 93 HA 0.00 0.09 0.53 -0.75 4.56 4.42 1gnbA9 TYR 93 HB2 0.00 -0.10 0.01 -0.04 3.06 2.93 1gnbA9 TYR 93 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 1gnbA9 TYR 93 HD2 0.00 -0.09 -0.00 -0.04 7.15 7.02 1gnbA9 TYR 93 HE2 0.00 -0.03 0.03 -0.04 6.85 6.81 1gnbA9 ALA 94 H 0.01 0.52 0.21 -0.55 8.40 8.60 1gnbA9 ALA 94 HA 0.04 0.11 0.26 -0.75 4.34 3.99 1gnbA9 ALA 94 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1gnbA9 ALA 95 H 0.07 -0.02 -0.31 -0.55 8.40 7.60 1gnbA9 ALA 95 HA 0.04 0.14 0.41 -0.75 4.34 4.17 1gnbA9 ALA 95 HB3 0.07 -0.02 -0.00 -0.04 1.41 1.41 1gnbA9 CYS 96 H 0.09 0.43 -0.62 -0.55 8.50 7.85 1gnbA9 CYS 96 HA 0.04 -0.03 0.25 -0.75 4.58 4.08 1gnbA9 CYS 96 HB2 0.03 0.43 -0.22 -0.04 2.97 3.16 1gnbA9 CYS 96 HB3 0.01 0.03 0.17 -0.04 2.97 3.15 1gnbA9 THR 97 H 0.02 0.27 -0.05 -0.55 8.28 7.98 1gnbA9 THR 97 HA -0.06 0.03 0.43 -0.75 4.39 4.03 1gnbA9 THR 97 HB 0.00 -0.01 -0.18 -0.04 4.32 4.10 1gnbA9 THR 97 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1gnbA9 GLY 98 H -0.15 0.18 0.09 -0.55 8.43 8.01 1gnbA9 GLY 98 HA2 -0.26 0.04 0.29 -0.51 4.01 3.58 1gnbA9 GLY 98 HA3 -0.46 0.12 0.40 -0.51 4.01 3.55 1gnbA9 CYS 99 H -0.25 0.03 -0.41 -0.55 8.50 7.32 1gnbA9 CYS 99 HA -0.24 0.14 0.42 -0.75 4.58 4.15 1gnbA9 CYS 99 HB2 -0.01 0.03 -0.11 -0.04 2.97 2.85 1gnbA9 CYS 99 HB3 -0.06 0.03 -0.07 -0.04 2.97 2.83