============================================================================= 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 -4.941 -3.007 0.186 -99.200 -91.000 TYR 11 0.840 2.108 1.450 -6.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A10 GLU 1 HA -0.03 -0.05 0.16 -0.75 4.29 3.62 2fr9A10 GLU 1 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 2fr9A10 GLU 1 HB3 -0.03 -0.07 -0.09 -0.04 1.99 1.76 2fr9A10 GLU 1 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.30 2fr9A10 GLU 1 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2fr9A10 CYS 2 H -0.06 0.12 -0.07 -0.55 8.50 7.94 2fr9A10 CYS 2 HA -0.03 0.02 0.57 -0.75 4.58 4.39 2fr9A10 CYS 2 HB2 -0.04 0.12 -0.30 -0.04 2.97 2.71 2fr9A10 CYS 2 HB3 -0.06 0.03 0.17 -0.04 2.97 3.07 2fr9A10 CYS 3 H -0.03 0.15 0.08 -0.55 8.50 8.15 2fr9A10 CYS 3 HA -0.12 0.28 0.95 -0.75 4.58 4.94 2fr9A10 CYS 3 HB2 -0.04 -0.05 0.05 -0.04 2.97 2.90 2fr9A10 CYS 3 HB3 -0.02 0.02 0.11 -0.04 2.97 3.04 2fr9A10 ASN 4 H -0.00 0.00 -0.06 -0.55 8.53 7.93 2fr9A10 ASN 4 HA 0.03 0.26 0.76 -0.75 4.76 5.06 2fr9A10 ASN 4 HB2 0.01 -0.00 0.09 -0.04 2.88 2.93 2fr9A10 ASN 4 HB3 0.03 -0.17 -0.02 -0.04 2.79 2.59 2fr9A10 ASN 4 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.84 2fr9A10 ASN 4 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2fr9A10 PRO 5 HA 0.11 0.22 0.51 -0.51 4.44 4.77 2fr9A10 PRO 5 HB2 0.03 0.04 -0.01 -0.04 2.28 2.31 2fr9A10 PRO 5 HB3 0.04 0.08 0.09 -0.04 2.02 2.20 2fr9A10 PRO 5 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 2fr9A10 PRO 5 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2fr9A10 PRO 5 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 2fr9A10 PRO 5 HD3 0.04 0.21 0.25 -0.04 3.65 4.11 2fr9A10 ALA 6 H 0.04 0.14 -0.07 -0.55 8.40 7.96 2fr9A10 ALA 6 HA 0.03 0.08 0.32 -0.75 4.34 4.01 2fr9A10 ALA 6 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2fr9A10 CYS 7 H 0.07 0.12 -1.04 -0.55 8.50 7.10 2fr9A10 CYS 7 HA 0.07 0.04 0.22 -0.75 4.58 4.16 2fr9A10 CYS 7 HB2 0.17 0.10 -0.20 -0.04 2.97 3.00 2fr9A10 CYS 7 HB3 0.11 0.15 -0.25 -0.04 2.97 2.93 2fr9A10 GLY 8 H 0.08 0.88 -0.42 -0.55 8.43 8.43 2fr9A10 GLY 8 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 2fr9A10 GLY 8 HA3 0.06 -0.04 0.34 -0.51 4.01 3.86 2fr9A10 ARG 9 H 0.03 0.13 0.21 -0.55 8.46 8.28 2fr9A10 ARG 9 HA -0.00 0.12 0.58 -0.75 4.34 4.28 2fr9A10 ARG 9 HB2 -0.05 0.01 0.18 -0.04 1.90 1.99 2fr9A10 ARG 9 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 2fr9A10 ARG 9 HG2 -0.04 0.00 0.02 -0.04 1.67 1.61 2fr9A10 ARG 9 HG3 -0.20 0.03 -0.17 -0.04 1.67 1.28 2fr9A10 ARG 9 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.16 2fr9A10 ARG 9 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 2fr9A10 HIS 10 H 0.15 0.72 -0.23 -0.55 8.41 8.51 2fr9A10 HIS 10 HA 0.05 0.13 0.73 -0.75 4.63 4.78 2fr9A10 HIS 10 HB2 0.03 0.14 0.18 -0.04 3.26 3.57 2fr9A10 HIS 10 HB3 0.03 -0.07 0.23 -0.04 3.20 3.35 2fr9A10 HIS 10 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 2fr9A10 HIS 10 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 2fr9A10 TYR 11 H 0.21 0.13 -0.84 -0.55 8.29 7.24 2fr9A10 TYR 11 HA 0.04 0.10 0.14 -0.75 4.56 4.07 2fr9A10 TYR 11 HB2 0.01 0.07 -0.02 -0.04 3.06 3.08 2fr9A10 TYR 11 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.92 2fr9A10 TYR 11 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 2fr9A10 TYR 11 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 2fr9A10 CYS 13 H -0.14 0.14 0.01 -0.55 8.50 7.96 2fr9A10 CYS 13 HA -0.09 -0.04 0.04 -0.75 4.58 3.73 2fr9A10 CYS 13 HB2 -0.24 0.26 0.08 -0.04 2.97 3.03 2fr9A10 CYS 13 HB3 -0.20 -0.01 0.05 -0.04 2.97 2.76