============================================================================= 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 -0.554 -5.422 0.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA4 THR 87 HA -0.00 -0.04 0.16 -0.75 4.39 3.75 1gnbA4 THR 87 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1gnbA4 THR 87 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1gnbA4 CYS 88 H -0.00 0.10 0.07 -0.55 8.50 8.11 1gnbA4 CYS 88 HA -0.01 0.05 0.44 -0.75 4.58 4.31 1gnbA4 CYS 88 HB2 0.01 -0.04 0.05 -0.04 2.97 2.94 1gnbA4 CYS 88 HB3 0.01 0.03 0.05 -0.04 2.97 3.02 1gnbA4 GLU 89 H -0.02 0.06 0.10 -0.55 8.60 8.18 1gnbA4 GLU 89 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1gnbA4 GLU 89 HB2 -0.06 -0.08 0.00 -0.04 2.09 1.91 1gnbA4 GLU 89 HB3 -0.06 0.01 -0.08 -0.04 1.99 1.82 1gnbA4 GLU 89 HG2 -0.11 0.17 -0.03 -0.04 2.34 2.33 1gnbA4 GLU 89 HG3 -0.06 0.11 0.01 -0.04 2.34 2.36 1gnbA4 ILE 90 H -0.01 0.14 0.09 -0.55 8.25 7.92 1gnbA4 ILE 90 HA 0.01 0.13 0.55 -0.75 4.18 4.11 1gnbA4 ILE 90 HB -0.00 -0.04 0.21 -0.04 1.89 2.02 1gnbA4 ILE 90 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 1gnbA4 ILE 90 HG13 -0.00 0.03 0.08 -0.04 1.21 1.28 1gnbA4 ILE 90 HG23 0.01 -0.00 0.00 -0.04 0.93 0.89 1gnbA4 ILE 90 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.86 1gnbA4 CYS 91 H 0.02 0.71 0.13 -0.55 8.50 8.82 1gnbA4 CYS 91 HA 0.04 0.10 0.63 -0.75 4.58 4.60 1gnbA4 CYS 91 HB2 -0.01 0.11 -0.42 -0.04 2.97 2.61 1gnbA4 CYS 91 HB3 -0.00 0.05 -0.26 -0.04 2.97 2.72 1gnbA4 ALA 92 H 0.10 0.17 0.10 -0.55 8.40 8.23 1gnbA4 ALA 92 HA 0.05 0.11 0.31 -0.75 4.34 4.06 1gnbA4 ALA 92 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1gnbA4 TYR 93 H 0.35 0.02 -0.57 -0.55 8.29 7.54 1gnbA4 TYR 93 HA 0.00 0.06 0.50 -0.75 4.56 4.37 1gnbA4 TYR 93 HB2 0.00 -0.02 0.07 -0.04 3.06 3.06 1gnbA4 TYR 93 HB3 0.00 0.01 0.09 -0.04 2.98 3.04 1gnbA4 TYR 93 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.08 1gnbA4 TYR 93 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 1gnbA4 ALA 94 H 0.06 0.58 0.37 -0.55 8.40 8.85 1gnbA4 ALA 94 HA 0.04 0.10 0.44 -0.75 4.34 4.17 1gnbA4 ALA 94 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1gnbA4 ALA 95 H 0.08 -0.00 -0.37 -0.55 8.40 7.56 1gnbA4 ALA 95 HA 0.04 0.06 0.38 -0.75 4.34 4.07 1gnbA4 ALA 95 HB3 0.11 0.01 0.02 -0.04 1.41 1.52 1gnbA4 CYS 96 H 0.08 0.55 -0.44 -0.55 8.50 8.15 1gnbA4 CYS 96 HA 0.02 -0.04 0.33 -0.75 4.58 4.14 1gnbA4 CYS 96 HB2 0.02 0.08 -0.08 -0.04 2.97 2.95 1gnbA4 CYS 96 HB3 0.02 0.15 -0.07 -0.04 2.97 3.02 1gnbA4 THR 97 H 0.04 0.24 -0.14 -0.55 8.28 7.87 1gnbA4 THR 97 HA -0.04 0.05 0.41 -0.75 4.39 4.06 1gnbA4 THR 97 HB 0.03 0.06 -0.26 -0.04 4.32 4.12 1gnbA4 THR 97 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1gnbA4 GLY 98 H -0.09 0.22 0.09 -0.55 8.43 8.10 1gnbA4 GLY 98 HA2 -0.07 0.05 0.29 -0.51 4.01 3.77 1gnbA4 GLY 98 HA3 0.01 0.11 0.22 -0.51 4.01 3.85 1gnbA4 CYS 99 H -0.47 0.09 -0.43 -0.55 8.50 7.14 1gnbA4 CYS 99 HA -0.84 0.21 0.54 -0.75 4.58 3.73 1gnbA4 CYS 99 HB2 -0.92 -0.03 -0.05 -0.04 2.97 1.94 1gnbA4 CYS 99 HB3 -0.31 0.01 -0.03 -0.04 2.97 2.60