============================================================================= 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 -1.209 -6.261 1.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gnbA13 THR 87 HA 0.01 -0.03 0.18 -0.75 4.39 3.79 1gnbA13 THR 87 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 1gnbA13 THR 87 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1gnbA13 CYS 88 H 0.01 0.15 0.03 -0.55 8.50 8.14 1gnbA13 CYS 88 HA 0.03 0.05 0.69 -0.75 4.58 4.59 1gnbA13 CYS 88 HB2 0.01 -0.02 0.19 -0.04 2.97 3.11 1gnbA13 CYS 88 HB3 0.02 0.02 0.08 -0.04 2.97 3.05 1gnbA13 GLU 89 H 0.02 0.72 0.18 -0.55 8.60 8.98 1gnbA13 GLU 89 HA 0.00 0.05 0.42 -0.75 4.29 4.01 1gnbA13 GLU 89 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1gnbA13 GLU 89 HB3 -0.00 -0.08 -0.04 -0.04 1.99 1.82 1gnbA13 GLU 89 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.21 1gnbA13 GLU 89 HG3 0.01 0.28 -0.03 -0.04 2.34 2.56 1gnbA13 ILE 90 H -0.00 0.13 0.07 -0.55 8.25 7.90 1gnbA13 ILE 90 HA -0.00 0.14 0.44 -0.75 4.18 4.01 1gnbA13 ILE 90 HB -0.00 0.04 0.11 -0.04 1.89 2.00 1gnbA13 ILE 90 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.47 1gnbA13 ILE 90 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 1gnbA13 ILE 90 HG23 -0.01 -0.01 0.11 -0.04 0.93 0.98 1gnbA13 ILE 90 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 1gnbA13 CYS 91 H -0.01 0.65 0.09 -0.55 8.50 8.68 1gnbA13 CYS 91 HA -0.05 0.19 0.71 -0.75 4.58 4.67 1gnbA13 CYS 91 HB2 -0.05 0.04 -0.12 -0.04 2.97 2.80 1gnbA13 CYS 91 HB3 -0.13 -0.15 0.09 -0.04 2.97 2.74 1gnbA13 ALA 92 H -0.16 0.15 0.10 -0.55 8.40 7.94 1gnbA13 ALA 92 HA -0.06 0.11 0.38 -0.75 4.34 4.02 1gnbA13 ALA 92 HB3 -0.26 0.02 0.09 -0.04 1.41 1.22 1gnbA13 TYR 93 H -0.23 -0.00 -0.22 -0.55 8.29 7.29 1gnbA13 TYR 93 HA 0.00 0.13 0.47 -0.75 4.56 4.41 1gnbA13 TYR 93 HB2 0.00 -0.04 0.02 -0.04 3.06 3.00 1gnbA13 TYR 93 HB3 0.00 -0.04 0.03 -0.04 2.98 2.93 1gnbA13 TYR 93 HD2 0.00 0.10 -0.03 -0.04 7.15 7.18 1gnbA13 TYR 93 HE2 0.00 0.05 0.01 -0.04 6.85 6.86 1gnbA13 ALA 94 H 0.09 0.69 0.27 -0.55 8.40 8.92 1gnbA13 ALA 94 HA 0.04 0.13 0.34 -0.75 4.34 4.10 1gnbA13 ALA 94 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 1gnbA13 ALA 95 H 0.07 0.02 -0.41 -0.55 8.40 7.54 1gnbA13 ALA 95 HA 0.02 0.12 0.43 -0.75 4.34 4.15 1gnbA13 ALA 95 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 1gnbA13 CYS 96 H 0.06 0.44 -0.63 -0.55 8.50 7.82 1gnbA13 CYS 96 HA 0.05 0.08 0.21 -0.75 4.58 4.16 1gnbA13 CYS 96 HB2 0.02 0.05 -0.13 -0.04 2.97 2.88 1gnbA13 CYS 96 HB3 0.02 0.14 0.02 -0.04 2.97 3.11 1gnbA13 THR 97 H 0.09 0.10 -0.35 -0.55 8.28 7.58 1gnbA13 THR 97 HA 0.01 0.17 0.51 -0.75 4.39 4.33 1gnbA13 THR 97 HB -0.02 -0.08 0.13 -0.04 4.32 4.32 1gnbA13 THR 97 HG23 -0.13 0.01 0.03 -0.04 1.22 1.10 1gnbA13 GLY 98 H 0.05 0.68 -0.39 -0.55 8.43 8.22 1gnbA13 GLY 98 HA2 0.04 0.20 0.38 -0.51 4.01 4.12 1gnbA13 GLY 98 HA3 0.06 0.03 0.49 -0.51 4.01 4.08 1gnbA13 CYS 99 H 0.14 0.64 0.15 -0.55 8.50 8.88 1gnbA13 CYS 99 HA 0.01 0.18 0.39 -0.75 4.58 4.41 1gnbA13 CYS 99 HB2 0.00 0.10 -0.22 -0.04 2.97 2.81 1gnbA13 CYS 99 HB3 0.01 0.03 -0.03 -0.04 2.97 2.93