============================================================================= 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 -4.893 -3.340 0.198 -99.200 -91.000 TYR 11 0.840 2.043 1.655 -6.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A2 GLU 1 HA -0.01 -0.04 0.16 -0.75 4.29 3.65 2fr9A2 GLU 1 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 2fr9A2 GLU 1 HB3 -0.02 -0.08 -0.07 -0.04 1.99 1.78 2fr9A2 GLU 1 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 2fr9A2 GLU 1 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2fr9A2 CYS 2 H -0.03 0.13 -0.07 -0.55 8.50 7.98 2fr9A2 CYS 2 HA -0.05 0.01 0.57 -0.75 4.58 4.35 2fr9A2 CYS 2 HB2 -0.02 0.11 -0.31 -0.04 2.97 2.71 2fr9A2 CYS 2 HB3 -0.06 0.01 0.14 -0.04 2.97 3.02 2fr9A2 CYS 3 H -0.07 0.10 0.12 -0.55 8.50 8.10 2fr9A2 CYS 3 HA -0.17 0.26 0.94 -0.75 4.58 4.85 2fr9A2 CYS 3 HB2 -0.04 -0.04 0.06 -0.04 2.97 2.91 2fr9A2 CYS 3 HB3 -0.04 0.01 0.02 -0.04 2.97 2.92 2fr9A2 ASN 4 H -0.09 -0.06 0.05 -0.55 8.53 7.88 2fr9A2 ASN 4 HA -0.06 0.18 0.50 -0.75 4.76 4.63 2fr9A2 ASN 4 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 2fr9A2 ASN 4 HB3 -0.05 -0.15 -0.04 -0.04 2.79 2.51 2fr9A2 ASN 4 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 2fr9A2 ASN 4 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2fr9A2 PRO 5 HA -0.05 0.22 0.51 -0.51 4.44 4.62 2fr9A2 PRO 5 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 2fr9A2 PRO 5 HB3 0.01 0.08 0.10 -0.04 2.02 2.18 2fr9A2 PRO 5 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 2fr9A2 PRO 5 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2fr9A2 PRO 5 HD2 -0.03 0.04 0.23 -0.04 3.68 3.89 2fr9A2 PRO 5 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 2fr9A2 ALA 6 H -0.03 0.13 -0.12 -0.55 8.40 7.83 2fr9A2 ALA 6 HA -0.01 0.08 0.31 -0.75 4.34 3.97 2fr9A2 ALA 6 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2fr9A2 CYS 7 H -0.06 0.16 -1.01 -0.55 8.50 7.04 2fr9A2 CYS 7 HA -0.01 0.05 0.21 -0.75 4.58 4.08 2fr9A2 CYS 7 HB2 -0.14 0.09 -0.23 -0.04 2.97 2.64 2fr9A2 CYS 7 HB3 -0.02 0.12 -0.28 -0.04 2.97 2.75 2fr9A2 GLY 8 H 0.01 0.86 -0.43 -0.55 8.43 8.32 2fr9A2 GLY 8 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 2fr9A2 GLY 8 HA3 0.05 -0.04 0.34 -0.51 4.01 3.85 2fr9A2 ARG 9 H 0.09 0.13 0.21 -0.55 8.46 8.34 2fr9A2 ARG 9 HA 0.10 0.12 0.58 -0.75 4.34 4.38 2fr9A2 ARG 9 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 2fr9A2 ARG 9 HB3 0.06 -0.03 0.13 -0.04 1.80 1.91 2fr9A2 ARG 9 HG2 0.18 0.03 -0.03 -0.04 1.67 1.81 2fr9A2 ARG 9 HG3 0.10 0.02 -0.12 -0.04 1.67 1.63 2fr9A2 ARG 9 HD2 0.05 -0.01 0.03 -0.04 3.22 3.25 2fr9A2 ARG 9 HD3 0.07 -0.01 0.04 -0.04 3.22 3.28 2fr9A2 HIS 10 H 0.18 0.71 -0.22 -0.55 8.41 8.53 2fr9A2 HIS 10 HA 0.04 0.13 0.73 -0.75 4.63 4.77 2fr9A2 HIS 10 HB2 0.01 0.10 0.16 -0.04 3.26 3.49 2fr9A2 HIS 10 HB3 0.01 -0.06 0.21 -0.04 3.20 3.31 2fr9A2 HIS 10 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 2fr9A2 HIS 10 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2fr9A2 TYR 11 H 0.20 0.11 -0.84 -0.55 8.29 7.20 2fr9A2 TYR 11 HA 0.03 0.09 0.11 -0.75 4.56 4.03 2fr9A2 TYR 11 HB2 0.01 0.09 -0.02 -0.04 3.06 3.09 2fr9A2 TYR 11 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 2fr9A2 TYR 11 HD2 0.01 0.01 -0.16 -0.04 7.15 6.96 2fr9A2 TYR 11 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 2fr9A2 CYS 13 H 0.15 0.04 0.01 -0.55 8.50 8.16 2fr9A2 CYS 13 HA 0.03 -0.04 0.04 -0.75 4.58 3.85 2fr9A2 CYS 13 HB2 -0.06 0.29 0.10 -0.04 2.97 3.26 2fr9A2 CYS 13 HB3 0.08 -0.02 0.05 -0.04 2.97 3.04