============================================================================= 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 -5.113 -2.728 0.047 -99.200 -91.000 TYR 11 0.840 1.927 1.559 -6.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A8 GLU 1 HA -0.02 -0.10 0.19 -0.75 4.29 3.60 2fr9A8 GLU 1 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2fr9A8 GLU 1 HB3 -0.02 -0.07 -0.05 -0.04 1.99 1.81 2fr9A8 GLU 1 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2fr9A8 GLU 1 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2fr9A8 CYS 2 H -0.06 0.12 -0.07 -0.55 8.50 7.94 2fr9A8 CYS 2 HA -0.07 -0.00 0.58 -0.75 4.58 4.33 2fr9A8 CYS 2 HB2 -0.05 0.13 -0.31 -0.04 2.97 2.69 2fr9A8 CYS 2 HB3 -0.10 0.01 0.16 -0.04 2.97 3.00 2fr9A8 CYS 3 H -0.08 0.11 0.12 -0.55 8.50 8.10 2fr9A8 CYS 3 HA -0.22 0.25 0.92 -0.75 4.58 4.77 2fr9A8 CYS 3 HB2 -0.05 -0.04 0.07 -0.04 2.97 2.91 2fr9A8 CYS 3 HB3 -0.05 0.02 0.03 -0.04 2.97 2.93 2fr9A8 ASN 4 H -0.09 -0.05 0.03 -0.55 8.53 7.87 2fr9A8 ASN 4 HA -0.04 0.18 0.50 -0.75 4.76 4.64 2fr9A8 ASN 4 HB2 -0.04 0.01 0.12 -0.04 2.88 2.92 2fr9A8 ASN 4 HB3 -0.04 -0.14 -0.04 -0.04 2.79 2.53 2fr9A8 ASN 4 HD21 -0.02 0.01 0.03 -0.04 7.03 7.00 2fr9A8 ASN 4 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2fr9A8 PRO 5 HA 0.02 0.23 0.50 -0.51 4.44 4.67 2fr9A8 PRO 5 HB2 0.02 0.03 0.00 -0.04 2.28 2.30 2fr9A8 PRO 5 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 2fr9A8 PRO 5 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 2fr9A8 PRO 5 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2fr9A8 PRO 5 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2fr9A8 PRO 5 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 2fr9A8 ALA 6 H -0.01 0.12 -0.13 -0.55 8.40 7.83 2fr9A8 ALA 6 HA 0.01 0.08 0.32 -0.75 4.34 3.99 2fr9A8 ALA 6 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2fr9A8 CYS 7 H -0.03 0.16 -1.00 -0.55 8.50 7.08 2fr9A8 CYS 7 HA 0.01 0.05 0.27 -0.75 4.58 4.15 2fr9A8 CYS 7 HB2 -0.09 0.07 -0.25 -0.04 2.97 2.66 2fr9A8 CYS 7 HB3 -0.02 0.26 -0.12 -0.04 2.97 3.06 2fr9A8 GLY 8 H 0.03 0.81 -0.45 -0.55 8.43 8.28 2fr9A8 GLY 8 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 2fr9A8 GLY 8 HA3 0.06 -0.05 0.32 -0.51 4.01 3.83 2fr9A8 ARG 9 H 0.06 0.12 0.20 -0.55 8.46 8.28 2fr9A8 ARG 9 HA 0.06 0.11 0.57 -0.75 4.34 4.33 2fr9A8 ARG 9 HB2 -0.02 0.00 0.17 -0.04 1.90 2.01 2fr9A8 ARG 9 HB3 0.01 -0.04 0.12 -0.04 1.80 1.86 2fr9A8 ARG 9 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 2fr9A8 ARG 9 HG3 -0.11 0.01 -0.13 -0.04 1.67 1.40 2fr9A8 ARG 9 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 2fr9A8 ARG 9 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2fr9A8 HIS 10 H 0.15 0.66 -0.20 -0.55 8.41 8.47 2fr9A8 HIS 10 HA 0.05 0.12 0.74 -0.75 4.63 4.78 2fr9A8 HIS 10 HB2 0.02 0.03 0.16 -0.04 3.26 3.43 2fr9A8 HIS 10 HB3 0.01 -0.05 0.25 -0.04 3.20 3.37 2fr9A8 HIS 10 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 2fr9A8 HIS 10 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2fr9A8 TYR 11 H 0.20 0.21 -0.71 -0.55 8.29 7.44 2fr9A8 TYR 11 HA 0.04 0.13 0.18 -0.75 4.56 4.15 2fr9A8 TYR 11 HB2 0.01 0.05 -0.03 -0.04 3.06 3.05 2fr9A8 TYR 11 HB3 0.01 -0.03 0.00 -0.04 2.98 2.92 2fr9A8 TYR 11 HD2 0.01 0.04 -0.13 -0.04 7.15 7.02 2fr9A8 TYR 11 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.73 2fr9A8 CYS 13 H 0.10 0.13 0.01 -0.55 8.50 8.19 2fr9A8 CYS 13 HA -0.00 -0.04 0.03 -0.75 4.58 3.81 2fr9A8 CYS 13 HB2 -0.13 0.21 0.05 -0.04 2.97 3.06 2fr9A8 CYS 13 HB3 0.04 -0.01 0.03 -0.04 2.97 2.99