============================================================================= 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 -0.877 -5.736 1.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA6 THR 87 HA 0.01 -0.05 0.17 -0.75 4.39 3.76 1gnbA6 THR 87 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1gnbA6 THR 87 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1gnbA6 CYS 88 H 0.02 0.60 0.25 -0.55 8.50 8.83 1gnbA6 CYS 88 HA 0.02 -0.03 0.53 -0.75 4.58 4.34 1gnbA6 CYS 88 HB2 0.05 -0.05 -0.05 -0.04 2.97 2.87 1gnbA6 CYS 88 HB3 0.03 0.12 0.12 -0.04 2.97 3.20 1gnbA6 GLU 89 H 0.01 0.02 0.12 -0.55 8.60 8.21 1gnbA6 GLU 89 HA 0.01 0.12 0.62 -0.75 4.29 4.28 1gnbA6 GLU 89 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 1gnbA6 GLU 89 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.90 1gnbA6 GLU 89 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1gnbA6 GLU 89 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1gnbA6 ILE 90 H -0.00 0.11 0.03 -0.55 8.25 7.85 1gnbA6 ILE 90 HA 0.00 0.15 0.37 -0.75 4.18 3.96 1gnbA6 ILE 90 HB -0.00 -0.03 0.18 -0.04 1.89 2.00 1gnbA6 ILE 90 HG12 -0.00 -0.00 0.02 -0.04 1.49 1.46 1gnbA6 ILE 90 HG13 0.00 0.07 -0.03 -0.04 1.21 1.21 1gnbA6 ILE 90 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1gnbA6 ILE 90 HD13 0.00 -0.00 0.04 -0.04 0.88 0.87 1gnbA6 CYS 91 H 0.00 0.69 0.25 -0.55 8.50 8.89 1gnbA6 CYS 91 HA -0.04 0.10 0.50 -0.75 4.58 4.39 1gnbA6 CYS 91 HB2 -0.04 0.04 -0.09 -0.04 2.97 2.84 1gnbA6 CYS 91 HB3 -0.02 0.10 -0.04 -0.04 2.97 2.97 1gnbA6 ALA 92 H -0.08 0.16 0.06 -0.55 8.40 8.00 1gnbA6 ALA 92 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1gnbA6 ALA 92 HB3 -0.04 0.01 0.07 -0.04 1.41 1.42 1gnbA6 TYR 93 H -0.06 0.06 -0.31 -0.55 8.29 7.43 1gnbA6 TYR 93 HA 0.00 0.09 0.60 -0.75 4.56 4.50 1gnbA6 TYR 93 HB2 0.00 0.00 0.05 -0.04 3.06 3.07 1gnbA6 TYR 93 HB3 0.00 -0.04 -0.14 -0.04 2.98 2.75 1gnbA6 TYR 93 HD2 0.00 -0.02 -0.31 -0.04 7.15 6.79 1gnbA6 TYR 93 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1gnbA6 ALA 94 H 0.10 0.47 0.23 -0.55 8.40 8.65 1gnbA6 ALA 94 HA 0.05 0.17 0.46 -0.75 4.34 4.26 1gnbA6 ALA 94 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1gnbA6 ALA 95 H 0.05 0.03 -0.26 -0.55 8.40 7.68 1gnbA6 ALA 95 HA 0.02 0.22 0.56 -0.75 4.34 4.39 1gnbA6 ALA 95 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 1gnbA6 CYS 96 H 0.11 0.46 -0.62 -0.55 8.50 7.90 1gnbA6 CYS 96 HA 0.11 0.08 0.34 -0.75 4.58 4.36 1gnbA6 CYS 96 HB2 0.04 0.12 -0.49 -0.04 2.97 2.60 1gnbA6 CYS 96 HB3 0.04 0.00 0.02 -0.04 2.97 3.00 1gnbA6 THR 97 H 0.04 0.68 -0.02 -0.55 8.28 8.43 1gnbA6 THR 97 HA 0.05 -0.02 0.30 -0.75 4.39 3.97 1gnbA6 THR 97 HB -0.03 -0.03 0.08 -0.04 4.32 4.29 1gnbA6 THR 97 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.13 1gnbA6 GLY 98 H 0.09 0.11 0.15 -0.55 8.43 8.24 1gnbA6 GLY 98 HA2 0.10 0.00 0.36 -0.51 4.01 3.96 1gnbA6 GLY 98 HA3 0.25 0.16 0.75 -0.51 4.01 4.66 1gnbA6 CYS 99 H 0.24 0.72 -0.03 -0.55 8.50 8.88 1gnbA6 CYS 99 HA -0.08 0.14 0.48 -0.75 4.58 4.37 1gnbA6 CYS 99 HB2 -0.41 -0.07 0.00 -0.04 2.97 2.44 1gnbA6 CYS 99 HB3 0.00 0.12 0.11 -0.04 2.97 3.16