============================================================================= 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 -0.885 -4.407 -0.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA16 THR 87 HA -0.02 -0.07 0.08 -0.75 4.39 3.62 1gnbA16 THR 87 HB -0.05 -0.14 0.11 -0.04 4.32 4.20 1gnbA16 THR 87 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 1gnbA16 CYS 88 H -0.01 0.18 0.02 -0.55 8.50 8.14 1gnbA16 CYS 88 HA -0.00 0.03 0.62 -0.75 4.58 4.48 1gnbA16 CYS 88 HB2 0.00 -0.04 0.21 -0.04 2.97 3.10 1gnbA16 CYS 88 HB3 0.01 0.01 0.16 -0.04 2.97 3.12 1gnbA16 GLU 89 H -0.05 0.52 -0.11 -0.55 8.60 8.41 1gnbA16 GLU 89 HA -0.03 0.05 0.41 -0.75 4.29 3.97 1gnbA16 GLU 89 HB2 -0.11 -0.07 -0.10 -0.04 2.09 1.78 1gnbA16 GLU 89 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 1gnbA16 GLU 89 HG2 -0.11 0.17 -0.02 -0.04 2.34 2.35 1gnbA16 GLU 89 HG3 -0.10 0.06 -0.03 -0.04 2.34 2.22 1gnbA16 ILE 90 H -0.01 0.12 0.06 -0.55 8.25 7.86 1gnbA16 ILE 90 HA 0.01 0.15 0.48 -0.75 4.18 4.07 1gnbA16 ILE 90 HB 0.00 -0.02 0.21 -0.04 1.89 2.04 1gnbA16 ILE 90 HG12 -0.00 -0.04 0.10 -0.04 1.49 1.51 1gnbA16 ILE 90 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 1gnbA16 ILE 90 HG23 0.01 -0.00 0.03 -0.04 0.93 0.92 1gnbA16 ILE 90 HD13 0.00 0.03 -0.05 -0.04 0.88 0.83 1gnbA16 CYS 91 H 0.05 0.78 0.20 -0.55 8.50 8.98 1gnbA16 CYS 91 HA 0.08 0.11 0.61 -0.75 4.58 4.63 1gnbA16 CYS 91 HB2 0.09 0.02 -0.20 -0.04 2.97 2.83 1gnbA16 CYS 91 HB3 0.25 -0.02 -0.04 -0.04 2.97 3.11 1gnbA16 ALA 92 H 0.13 0.17 0.05 -0.55 8.40 8.20 1gnbA16 ALA 92 HA 0.05 0.13 0.44 -0.75 4.34 4.21 1gnbA16 ALA 92 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1gnbA16 TYR 93 H 0.20 0.73 -0.12 -0.55 8.29 8.56 1gnbA16 TYR 93 HA 0.00 0.12 0.81 -0.75 4.56 4.74 1gnbA16 TYR 93 HB2 0.00 0.06 0.00 -0.04 3.06 3.08 1gnbA16 TYR 93 HB3 0.00 -0.06 0.04 -0.04 2.98 2.92 1gnbA16 TYR 93 HD2 0.00 -0.08 -0.26 -0.04 7.15 6.76 1gnbA16 TYR 93 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 1gnbA16 ALA 94 H 0.02 0.24 0.02 -0.55 8.40 8.13 1gnbA16 ALA 94 HA 0.04 0.11 0.47 -0.75 4.34 4.20 1gnbA16 ALA 94 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1gnbA16 ALA 95 H 0.09 0.01 -0.31 -0.55 8.40 7.64 1gnbA16 ALA 95 HA 0.05 0.07 0.34 -0.75 4.34 4.05 1gnbA16 ALA 95 HB3 0.13 0.02 0.01 -0.04 1.41 1.54 1gnbA16 CYS 96 H 0.10 0.47 -0.53 -0.55 8.50 7.99 1gnbA16 CYS 96 HA 0.03 -0.01 0.23 -0.75 4.58 4.07 1gnbA16 CYS 96 HB2 0.03 0.05 -0.18 -0.04 2.97 2.82 1gnbA16 CYS 96 HB3 0.02 0.12 -0.03 -0.04 2.97 3.03 1gnbA16 THR 97 H 0.02 0.16 -0.23 -0.55 8.28 7.68 1gnbA16 THR 97 HA -0.06 0.09 0.51 -0.75 4.39 4.17 1gnbA16 THR 97 HB 0.02 0.03 -0.27 -0.04 4.32 4.06 1gnbA16 THR 97 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1gnbA16 GLY 98 H -0.11 0.20 0.11 -0.55 8.43 8.09 1gnbA16 GLY 98 HA2 -0.08 0.04 0.26 -0.51 4.01 3.72 1gnbA16 GLY 98 HA3 -0.02 0.10 0.17 -0.51 4.01 3.75 1gnbA16 CYS 99 H -0.45 0.12 -0.27 -0.55 8.50 7.36 1gnbA16 CYS 99 HA -0.54 0.21 0.54 -0.75 4.58 4.04 1gnbA16 CYS 99 HB2 -0.89 0.02 -0.13 -0.04 2.97 1.92 1gnbA16 CYS 99 HB3 -0.30 -0.00 -0.05 -0.04 2.97 2.57