============================================================================= 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 -2.061 -6.577 -0.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA20 THR 87 HA 0.00 -0.00 0.21 -0.75 4.39 3.84 1gnbA20 THR 87 HB 0.01 0.05 -0.04 -0.04 4.32 4.30 1gnbA20 THR 87 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1gnbA20 CYS 88 H 0.00 0.15 0.03 -0.55 8.50 8.13 1gnbA20 CYS 88 HA 0.01 0.05 0.43 -0.75 4.58 4.32 1gnbA20 CYS 88 HB2 0.00 -0.01 0.20 -0.04 2.97 3.11 1gnbA20 CYS 88 HB3 0.01 -0.00 0.15 -0.04 2.97 3.09 1gnbA20 GLU 89 H -0.00 0.72 0.10 -0.55 8.60 8.86 1gnbA20 GLU 89 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1gnbA20 GLU 89 HB2 -0.02 0.21 0.01 -0.04 2.09 2.24 1gnbA20 GLU 89 HB3 -0.02 -0.09 -0.09 -0.04 1.99 1.74 1gnbA20 GLU 89 HG2 -0.01 0.14 -0.06 -0.04 2.34 2.37 1gnbA20 GLU 89 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.24 1gnbA20 ILE 90 H -0.01 0.11 0.06 -0.55 8.25 7.86 1gnbA20 ILE 90 HA -0.01 0.15 0.56 -0.75 4.18 4.13 1gnbA20 ILE 90 HB -0.01 -0.03 0.20 -0.04 1.89 2.00 1gnbA20 ILE 90 HG12 -0.00 0.06 0.02 -0.04 1.49 1.53 1gnbA20 ILE 90 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.23 1gnbA20 ILE 90 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.88 1gnbA20 ILE 90 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.86 1gnbA20 CYS 91 H -0.03 0.65 -0.06 -0.55 8.50 8.52 1gnbA20 CYS 91 HA -0.09 0.12 0.61 -0.75 4.58 4.47 1gnbA20 CYS 91 HB2 -0.08 0.14 -0.15 -0.04 2.97 2.84 1gnbA20 CYS 91 HB3 -0.08 -0.01 -0.11 -0.04 2.97 2.73 1gnbA20 ALA 92 H -0.17 0.16 0.09 -0.55 8.40 7.93 1gnbA20 ALA 92 HA -0.02 0.09 0.39 -0.75 4.34 4.05 1gnbA20 ALA 92 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 1gnbA20 TYR 93 H -0.27 0.05 -0.37 -0.55 8.29 7.14 1gnbA20 TYR 93 HA 0.00 0.13 0.56 -0.75 4.56 4.50 1gnbA20 TYR 93 HB2 0.00 -0.09 0.13 -0.04 3.06 3.06 1gnbA20 TYR 93 HB3 0.00 0.07 0.14 -0.04 2.98 3.14 1gnbA20 TYR 93 HD2 0.00 0.04 -0.07 -0.04 7.15 7.08 1gnbA20 TYR 93 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1gnbA20 ALA 94 H 0.10 0.66 0.05 -0.55 8.40 8.66 1gnbA20 ALA 94 HA 0.03 0.25 0.07 -0.75 4.34 3.93 1gnbA20 ALA 94 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1gnbA20 ALA 95 H 0.05 0.10 -0.13 -0.55 8.40 7.88 1gnbA20 ALA 95 HA 0.02 0.12 0.44 -0.75 4.34 4.17 1gnbA20 ALA 95 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 1gnbA20 CYS 96 H 0.03 0.73 -0.00 -0.55 8.50 8.70 1gnbA20 CYS 96 HA 0.03 0.08 0.21 -0.75 4.58 4.14 1gnbA20 CYS 96 HB2 0.02 0.02 0.02 -0.04 2.97 2.98 1gnbA20 CYS 96 HB3 0.02 0.07 -0.03 -0.04 2.97 2.98 1gnbA20 THR 97 H 0.08 0.49 -0.51 -0.55 8.28 7.79 1gnbA20 THR 97 HA 0.04 0.16 0.18 -0.75 4.39 4.01 1gnbA20 THR 97 HB 0.11 -0.11 0.08 -0.04 4.32 4.36 1gnbA20 THR 97 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1gnbA20 GLY 98 H 0.05 0.69 0.26 -0.55 8.43 8.88 1gnbA20 GLY 98 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 1gnbA20 GLY 98 HA3 0.08 0.05 0.48 -0.51 4.01 4.10 1gnbA20 CYS 99 H 0.21 0.56 -0.42 -0.55 8.50 8.30 1gnbA20 CYS 99 HA 0.02 0.18 0.42 -0.75 4.58 4.45 1gnbA20 CYS 99 HB2 0.04 0.02 0.01 -0.04 2.97 3.00 1gnbA20 CYS 99 HB3 -0.09 -0.05 0.01 -0.04 2.97 2.80