============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 10 0.900 -5.005 -2.518 0.299 -99.200 -91.000 TYR 11 0.840 2.269 1.331 -6.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A4 GLU 1 HA 0.00 -0.04 0.18 -0.75 4.29 3.68 2fr9A4 GLU 1 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 2fr9A4 GLU 1 HB3 -0.01 -0.07 -0.09 -0.04 1.99 1.78 2fr9A4 GLU 1 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2fr9A4 GLU 1 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2fr9A4 CYS 2 H -0.01 0.15 -0.05 -0.55 8.50 8.04 2fr9A4 CYS 2 HA -0.04 0.00 0.58 -0.75 4.58 4.37 2fr9A4 CYS 2 HB2 -0.01 0.14 -0.30 -0.04 2.97 2.77 2fr9A4 CYS 2 HB3 -0.03 0.04 0.14 -0.04 2.97 3.08 2fr9A4 CYS 3 H -0.05 0.14 0.10 -0.55 8.50 8.14 2fr9A4 CYS 3 HA -0.13 0.27 0.96 -0.75 4.58 4.93 2fr9A4 CYS 3 HB2 -0.02 -0.04 0.02 -0.04 2.97 2.89 2fr9A4 CYS 3 HB3 -0.03 0.01 0.10 -0.04 2.97 3.02 2fr9A4 ASN 4 H -0.09 -0.01 0.00 -0.55 8.53 7.89 2fr9A4 ASN 4 HA -0.06 0.26 0.76 -0.75 4.76 4.96 2fr9A4 ASN 4 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.88 2fr9A4 ASN 4 HB3 -0.05 -0.17 0.02 -0.04 2.79 2.55 2fr9A4 ASN 4 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.99 2fr9A4 ASN 4 HD22 -0.02 0.04 0.03 -0.04 7.74 7.74 2fr9A4 PRO 5 HA -0.07 0.21 0.53 -0.51 4.44 4.59 2fr9A4 PRO 5 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 2fr9A4 PRO 5 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2fr9A4 PRO 5 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2fr9A4 PRO 5 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2fr9A4 PRO 5 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 2fr9A4 PRO 5 HD3 -0.04 0.20 0.24 -0.04 3.65 4.02 2fr9A4 ALA 6 H -0.04 0.15 -0.02 -0.55 8.40 7.95 2fr9A4 ALA 6 HA -0.02 0.07 0.31 -0.75 4.34 3.95 2fr9A4 ALA 6 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 2fr9A4 CYS 7 H -0.07 0.06 -1.10 -0.55 8.50 6.84 2fr9A4 CYS 7 HA -0.02 0.03 0.17 -0.75 4.58 4.01 2fr9A4 CYS 7 HB2 -0.22 0.13 -0.17 -0.04 2.97 2.67 2fr9A4 CYS 7 HB3 -0.07 0.09 -0.29 -0.04 2.97 2.65 2fr9A4 GLY 8 H -0.02 0.93 -0.42 -0.55 8.43 8.37 2fr9A4 GLY 8 HA2 0.03 0.03 0.28 -0.51 4.01 3.83 2fr9A4 GLY 8 HA3 0.04 -0.03 0.34 -0.51 4.01 3.85 2fr9A4 ARG 9 H 0.07 0.13 0.21 -0.55 8.46 8.32 2fr9A4 ARG 9 HA 0.08 0.11 0.58 -0.75 4.34 4.37 2fr9A4 ARG 9 HB2 0.02 0.01 0.18 -0.04 1.90 2.07 2fr9A4 ARG 9 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 2fr9A4 ARG 9 HG2 0.05 -0.02 0.05 -0.04 1.67 1.71 2fr9A4 ARG 9 HG3 0.10 0.02 0.04 -0.04 1.67 1.79 2fr9A4 ARG 9 HD2 0.01 0.05 -0.26 -0.04 3.22 2.97 2fr9A4 ARG 9 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2fr9A4 HIS 10 H 0.15 0.68 -0.19 -0.55 8.41 8.50 2fr9A4 HIS 10 HA 0.04 0.13 0.73 -0.75 4.63 4.77 2fr9A4 HIS 10 HB2 0.01 -0.02 0.13 -0.04 3.26 3.35 2fr9A4 HIS 10 HB3 0.00 -0.05 0.21 -0.04 3.20 3.33 2fr9A4 HIS 10 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 2fr9A4 HIS 10 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2fr9A4 TYR 11 H 0.18 0.13 -0.84 -0.55 8.29 7.21 2fr9A4 TYR 11 HA 0.03 0.09 0.14 -0.75 4.56 4.07 2fr9A4 TYR 11 HB2 0.01 0.09 -0.02 -0.04 3.06 3.09 2fr9A4 TYR 11 HB3 -0.00 -0.03 -0.00 -0.04 2.98 2.90 2fr9A4 TYR 11 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 2fr9A4 TYR 11 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73 2fr9A4 CYS 13 H 0.12 0.05 0.02 -0.55 8.50 8.15 2fr9A4 CYS 13 HA 0.04 -0.04 0.05 -0.75 4.58 3.88 2fr9A4 CYS 13 HB2 0.04 0.22 0.12 -0.04 2.97 3.31 2fr9A4 CYS 13 HB3 0.11 -0.02 0.05 -0.04 2.97 3.07