============================================================================= 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 -0.424 -5.437 0.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA10 THR 87 HA 0.02 -0.07 0.25 -0.75 4.39 3.83 1gnbA10 THR 87 HB 0.01 -0.02 0.04 -0.04 4.32 4.30 1gnbA10 THR 87 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1gnbA10 CYS 88 H 0.01 0.27 0.22 -0.55 8.50 8.46 1gnbA10 CYS 88 HA 0.01 0.02 0.54 -0.75 4.58 4.39 1gnbA10 CYS 88 HB2 0.03 0.22 -0.33 -0.04 2.97 2.84 1gnbA10 CYS 88 HB3 0.04 0.10 -0.07 -0.04 2.97 3.00 1gnbA10 GLU 89 H 0.01 0.08 0.08 -0.55 8.60 8.23 1gnbA10 GLU 89 HA 0.01 0.14 0.67 -0.75 4.29 4.36 1gnbA10 GLU 89 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 1gnbA10 GLU 89 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 1gnbA10 GLU 89 HG2 0.02 0.03 -0.29 -0.04 2.34 2.05 1gnbA10 GLU 89 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1gnbA10 ILE 90 H 0.01 0.11 0.06 -0.55 8.25 7.88 1gnbA10 ILE 90 HA 0.02 0.14 0.35 -0.75 4.18 3.94 1gnbA10 ILE 90 HB 0.01 -0.02 0.20 -0.04 1.89 2.04 1gnbA10 ILE 90 HG12 0.01 0.06 -0.00 -0.04 1.49 1.52 1gnbA10 ILE 90 HG13 0.01 -0.06 0.09 -0.04 1.21 1.21 1gnbA10 ILE 90 HG23 0.01 0.00 -0.04 -0.04 0.93 0.87 1gnbA10 ILE 90 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 1gnbA10 CYS 91 H 0.04 0.68 0.28 -0.55 8.50 8.95 1gnbA10 CYS 91 HA 0.07 0.08 0.72 -0.75 4.58 4.69 1gnbA10 CYS 91 HB2 0.09 0.20 -0.08 -0.04 2.97 3.13 1gnbA10 CYS 91 HB3 0.20 -0.17 -0.02 -0.04 2.97 2.93 1gnbA10 ALA 92 H 0.07 0.14 0.08 -0.55 8.40 8.14 1gnbA10 ALA 92 HA -0.01 0.12 0.48 -0.75 4.34 4.17 1gnbA10 ALA 92 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 1gnbA10 TYR 93 H 0.25 0.02 -0.24 -0.55 8.29 7.77 1gnbA10 TYR 93 HA 0.00 0.06 0.41 -0.75 4.56 4.27 1gnbA10 TYR 93 HB2 0.00 0.02 -0.01 -0.04 3.06 3.03 1gnbA10 TYR 93 HB3 0.00 0.01 -0.23 -0.04 2.98 2.72 1gnbA10 TYR 93 HD2 0.00 -0.06 -0.07 -0.04 7.15 6.97 1gnbA10 TYR 93 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.73 1gnbA10 ALA 94 H 0.05 0.33 0.25 -0.55 8.40 8.49 1gnbA10 ALA 94 HA 0.04 0.12 0.40 -0.75 4.34 4.15 1gnbA10 ALA 94 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1gnbA10 ALA 95 H 0.09 0.01 -0.25 -0.55 8.40 7.71 1gnbA10 ALA 95 HA 0.03 0.18 0.45 -0.75 4.34 4.25 1gnbA10 ALA 95 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 1gnbA10 CYS 96 H 0.10 0.39 -0.88 -0.55 8.50 7.56 1gnbA10 CYS 96 HA 0.03 0.04 0.27 -0.75 4.58 4.16 1gnbA10 CYS 96 HB2 0.01 0.38 -0.22 -0.04 2.97 3.09 1gnbA10 CYS 96 HB3 -0.02 -0.02 0.14 -0.04 2.97 3.03 1gnbA10 THR 97 H -0.04 0.74 0.32 -0.55 8.28 8.75 1gnbA10 THR 97 HA -0.12 -0.04 0.44 -0.75 4.39 3.93 1gnbA10 THR 97 HB -0.03 -0.05 0.00 -0.04 4.32 4.20 1gnbA10 THR 97 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.10 1gnbA10 GLY 98 H -0.24 0.15 0.19 -0.55 8.43 7.98 1gnbA10 GLY 98 HA2 -0.27 -0.01 0.32 -0.51 4.01 3.54 1gnbA10 GLY 98 HA3 -0.69 0.13 0.67 -0.51 4.01 3.60 1gnbA10 CYS 99 H -0.53 0.62 -0.04 -0.55 8.50 8.00 1gnbA10 CYS 99 HA -0.11 0.10 0.42 -0.75 4.58 4.24 1gnbA10 CYS 99 HB2 -0.04 -0.01 0.04 -0.04 2.97 2.91 1gnbA10 CYS 99 HB3 -0.09 0.05 0.08 -0.04 2.97 2.97