============================================================================= 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 -4.949 -2.742 0.407 -99.200 -91.000 TYR 11 0.840 2.118 1.558 -6.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A19 GLU 1 HA -0.05 -0.04 0.16 -0.75 4.29 3.61 2fr9A19 GLU 1 HB2 -0.04 -0.08 -0.00 -0.04 2.09 1.93 2fr9A19 GLU 1 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 2fr9A19 GLU 1 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.10 2fr9A19 GLU 1 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2fr9A19 CYS 2 H -0.10 0.14 -0.05 -0.55 8.50 7.94 2fr9A19 CYS 2 HA -0.07 -0.00 0.59 -0.75 4.58 4.35 2fr9A19 CYS 2 HB2 -0.06 0.11 -0.30 -0.04 2.97 2.68 2fr9A19 CYS 2 HB3 -0.12 0.05 0.15 -0.04 2.97 3.01 2fr9A19 CYS 3 H -0.09 0.09 0.14 -0.55 8.50 8.09 2fr9A19 CYS 3 HA -0.31 0.27 0.97 -0.75 4.58 4.76 2fr9A19 CYS 3 HB2 -0.07 -0.04 0.04 -0.04 2.97 2.86 2fr9A19 CYS 3 HB3 -0.05 0.02 0.03 -0.04 2.97 2.92 2fr9A19 ASN 4 H -0.07 -0.07 0.07 -0.55 8.53 7.91 2fr9A19 ASN 4 HA -0.01 0.18 0.50 -0.75 4.76 4.68 2fr9A19 ASN 4 HB2 -0.02 0.00 0.13 -0.04 2.88 2.95 2fr9A19 ASN 4 HB3 -0.01 -0.16 -0.02 -0.04 2.79 2.56 2fr9A19 ASN 4 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2fr9A19 ASN 4 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 2fr9A19 PRO 5 HA 0.08 0.23 0.51 -0.51 4.44 4.76 2fr9A19 PRO 5 HB2 0.04 0.03 -0.00 -0.04 2.28 2.31 2fr9A19 PRO 5 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 2fr9A19 PRO 5 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 2fr9A19 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2fr9A19 PRO 5 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2fr9A19 PRO 5 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 2fr9A19 ALA 6 H 0.02 0.13 -0.09 -0.55 8.40 7.92 2fr9A19 ALA 6 HA 0.02 0.08 0.32 -0.75 4.34 4.01 2fr9A19 ALA 6 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2fr9A19 CYS 7 H 0.02 0.13 -1.06 -0.55 8.50 7.05 2fr9A19 CYS 7 HA 0.05 0.05 0.26 -0.75 4.58 4.18 2fr9A19 CYS 7 HB2 0.02 0.10 -0.27 -0.04 2.97 2.78 2fr9A19 CYS 7 HB3 0.02 0.22 -0.15 -0.04 2.97 3.02 2fr9A19 GLY 8 H 0.06 0.82 -0.44 -0.55 8.43 8.33 2fr9A19 GLY 8 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 2fr9A19 GLY 8 HA3 0.04 -0.05 0.32 -0.51 4.01 3.81 2fr9A19 ARG 9 H 0.04 0.12 0.19 -0.55 8.46 8.26 2fr9A19 ARG 9 HA 0.08 0.12 0.57 -0.75 4.34 4.36 2fr9A19 ARG 9 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 2fr9A19 ARG 9 HB3 0.03 -0.03 0.12 -0.04 1.80 1.87 2fr9A19 ARG 9 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.63 2fr9A19 ARG 9 HG3 -0.00 0.05 -0.02 -0.04 1.67 1.65 2fr9A19 ARG 9 HD2 0.01 0.02 -0.14 -0.04 3.22 3.07 2fr9A19 ARG 9 HD3 0.07 0.00 -0.02 -0.04 3.22 3.23 2fr9A19 HIS 10 H 0.17 0.68 -0.23 -0.55 8.41 8.48 2fr9A19 HIS 10 HA 0.05 0.12 0.74 -0.75 4.63 4.78 2fr9A19 HIS 10 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 2fr9A19 HIS 10 HB3 0.01 -0.06 0.24 -0.04 3.20 3.36 2fr9A19 HIS 10 HD2 0.02 0.07 -0.05 -0.04 6.97 6.97 2fr9A19 HIS 10 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 2fr9A19 TYR 11 H 0.24 0.19 -0.75 -0.55 8.29 7.42 2fr9A19 TYR 11 HA 0.02 0.14 0.20 -0.75 4.56 4.16 2fr9A19 TYR 11 HB2 0.02 0.06 -0.04 -0.04 3.06 3.07 2fr9A19 TYR 11 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2fr9A19 TYR 11 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 2fr9A19 TYR 11 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 2fr9A19 CYS 13 H -0.01 0.27 0.01 -0.55 8.50 8.22 2fr9A19 CYS 13 HA -0.07 -0.05 0.04 -0.75 4.58 3.74 2fr9A19 CYS 13 HB2 -0.21 0.09 0.07 -0.04 2.97 2.88 2fr9A19 CYS 13 HB3 -0.02 -0.01 0.02 -0.04 2.97 2.92