============================================================================= 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 -1.430 -5.507 1.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA7 THR 87 HA 0.02 -0.10 0.23 -0.75 4.39 3.79 1gnbA7 THR 87 HB 0.01 -0.01 0.04 -0.04 4.32 4.31 1gnbA7 THR 87 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1gnbA7 CYS 88 H 0.01 0.23 0.19 -0.55 8.50 8.38 1gnbA7 CYS 88 HA 0.02 0.06 0.61 -0.75 4.58 4.51 1gnbA7 CYS 88 HB2 0.04 0.18 -0.36 -0.04 2.97 2.79 1gnbA7 CYS 88 HB3 0.02 0.10 -0.08 -0.04 2.97 2.97 1gnbA7 GLU 89 H 0.01 0.14 0.09 -0.55 8.60 8.30 1gnbA7 GLU 89 HA 0.00 0.09 0.64 -0.75 4.29 4.26 1gnbA7 GLU 89 HB2 0.00 0.08 0.08 -0.04 2.09 2.21 1gnbA7 GLU 89 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.92 1gnbA7 GLU 89 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1gnbA7 GLU 89 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 1gnbA7 ILE 90 H -0.01 0.11 0.06 -0.55 8.25 7.86 1gnbA7 ILE 90 HA -0.01 0.12 0.37 -0.75 4.18 3.90 1gnbA7 ILE 90 HB -0.02 -0.02 0.20 -0.04 1.89 2.02 1gnbA7 ILE 90 HG12 -0.01 0.06 0.00 -0.04 1.49 1.50 1gnbA7 ILE 90 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 1gnbA7 ILE 90 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1gnbA7 ILE 90 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1gnbA7 CYS 91 H -0.02 0.72 0.27 -0.55 8.50 8.91 1gnbA7 CYS 91 HA -0.10 0.08 0.53 -0.75 4.58 4.34 1gnbA7 CYS 91 HB2 -0.07 0.15 -0.18 -0.04 2.97 2.83 1gnbA7 CYS 91 HB3 -0.05 0.10 -0.11 -0.04 2.97 2.86 1gnbA7 ALA 92 H -0.21 0.15 0.08 -0.55 8.40 7.88 1gnbA7 ALA 92 HA -0.04 0.11 0.32 -0.75 4.34 3.98 1gnbA7 ALA 92 HB3 -0.13 0.01 0.08 -0.04 1.41 1.32 1gnbA7 TYR 93 H -0.27 0.02 -0.32 -0.55 8.29 7.17 1gnbA7 TYR 93 HA 0.00 0.08 0.47 -0.75 4.56 4.35 1gnbA7 TYR 93 HB2 0.00 -0.02 0.07 -0.04 3.06 3.08 1gnbA7 TYR 93 HB3 0.00 -0.11 0.02 -0.04 2.98 2.85 1gnbA7 TYR 93 HD2 0.00 -0.03 -0.08 -0.04 7.15 6.99 1gnbA7 TYR 93 HE2 0.00 0.07 0.02 -0.04 6.85 6.90 1gnbA7 ALA 94 H 0.10 0.38 0.32 -0.55 8.40 8.65 1gnbA7 ALA 94 HA 0.04 0.13 0.40 -0.75 4.34 4.16 1gnbA7 ALA 94 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1gnbA7 ALA 95 H 0.06 -0.02 -0.22 -0.55 8.40 7.68 1gnbA7 ALA 95 HA 0.02 0.18 0.39 -0.75 4.34 4.18 1gnbA7 ALA 95 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.35 1gnbA7 CYS 96 H 0.11 0.37 -0.79 -0.55 8.50 7.64 1gnbA7 CYS 96 HA 0.12 0.01 0.15 -0.75 4.58 4.10 1gnbA7 CYS 96 HB2 0.04 0.37 -0.25 -0.04 2.97 3.09 1gnbA7 CYS 96 HB3 0.03 0.04 0.12 -0.04 2.97 3.12 1gnbA7 THR 97 H 0.08 0.02 -0.24 -0.55 8.28 7.59 1gnbA7 THR 97 HA -0.02 0.18 0.32 -0.75 4.39 4.12 1gnbA7 THR 97 HB -0.55 -0.06 0.17 -0.04 4.32 3.84 1gnbA7 THR 97 HG23 -0.16 0.02 -0.00 -0.04 1.22 1.03 1gnbA7 GLY 98 H 0.05 0.73 0.27 -0.55 8.43 8.93 1gnbA7 GLY 98 HA2 0.04 0.05 0.38 -0.51 4.01 3.98 1gnbA7 GLY 98 HA3 0.06 0.06 0.46 -0.51 4.01 4.08 1gnbA7 CYS 99 H 0.22 0.57 -0.45 -0.55 8.50 8.30 1gnbA7 CYS 99 HA 0.03 0.17 0.36 -0.75 4.58 4.39 1gnbA7 CYS 99 HB2 0.04 0.04 -0.00 -0.04 2.97 3.00 1gnbA7 CYS 99 HB3 0.03 -0.00 0.01 -0.04 2.97 2.96