============================================================================= 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 -4.745 -1.082 0.168 -99.200 -91.000 TYR 11 0.840 2.244 1.317 -6.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A17 GLU 1 HA -0.06 -0.09 0.19 -0.75 4.29 3.57 2fr9A17 GLU 1 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.06 2fr9A17 GLU 1 HB3 -0.04 -0.06 -0.08 -0.04 1.99 1.77 2fr9A17 GLU 1 HG2 -0.04 0.00 0.03 -0.04 2.34 2.30 2fr9A17 GLU 1 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 2fr9A17 CYS 2 H -0.11 0.14 -0.05 -0.55 8.50 7.93 2fr9A17 CYS 2 HA -0.09 -0.00 0.58 -0.75 4.58 4.31 2fr9A17 CYS 2 HB2 -0.13 0.14 -0.29 -0.04 2.97 2.65 2fr9A17 CYS 2 HB3 -0.19 0.04 0.15 -0.04 2.97 2.93 2fr9A17 CYS 3 H -0.09 0.13 0.10 -0.55 8.50 8.09 2fr9A17 CYS 3 HA -0.24 0.29 0.97 -0.75 4.58 4.84 2fr9A17 CYS 3 HB2 -0.07 -0.06 0.02 -0.04 2.97 2.82 2fr9A17 CYS 3 HB3 -0.06 0.01 0.11 -0.04 2.97 2.99 2fr9A17 ASN 4 H -0.09 -0.02 -0.01 -0.55 8.53 7.87 2fr9A17 ASN 4 HA -0.03 0.26 0.75 -0.75 4.76 4.99 2fr9A17 ASN 4 HB2 -0.04 -0.01 0.10 -0.04 2.88 2.89 2fr9A17 ASN 4 HB3 -0.02 -0.17 0.04 -0.04 2.79 2.60 2fr9A17 ASN 4 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 2fr9A17 ASN 4 HD22 -0.01 0.04 0.03 -0.04 7.74 7.75 2fr9A17 PRO 5 HA 0.06 0.22 0.53 -0.51 4.44 4.73 2fr9A17 PRO 5 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 2fr9A17 PRO 5 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 2fr9A17 PRO 5 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 2fr9A17 PRO 5 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 2fr9A17 PRO 5 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2fr9A17 PRO 5 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2fr9A17 ALA 6 H 0.01 0.15 -0.01 -0.55 8.40 8.00 2fr9A17 ALA 6 HA 0.02 0.07 0.31 -0.75 4.34 3.99 2fr9A17 ALA 6 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2fr9A17 CYS 7 H -0.00 0.04 -1.11 -0.55 8.50 6.88 2fr9A17 CYS 7 HA 0.02 0.03 0.17 -0.75 4.58 4.04 2fr9A17 CYS 7 HB2 -0.04 0.14 -0.16 -0.04 2.97 2.87 2fr9A17 CYS 7 HB3 -0.08 0.08 -0.26 -0.04 2.97 2.67 2fr9A17 GLY 8 H 0.06 0.92 -0.43 -0.55 8.43 8.44 2fr9A17 GLY 8 HA2 0.07 0.02 0.27 -0.51 4.01 3.87 2fr9A17 GLY 8 HA3 0.07 -0.04 0.34 -0.51 4.01 3.86 2fr9A17 ARG 9 H 0.07 0.12 0.20 -0.55 8.46 8.30 2fr9A17 ARG 9 HA 0.09 0.12 0.58 -0.75 4.34 4.37 2fr9A17 ARG 9 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 2fr9A17 ARG 9 HB3 0.04 -0.02 0.12 -0.04 1.80 1.89 2fr9A17 ARG 9 HG2 0.03 -0.03 0.08 -0.04 1.67 1.70 2fr9A17 ARG 9 HG3 0.05 0.07 -0.03 -0.04 1.67 1.73 2fr9A17 ARG 9 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2fr9A17 ARG 9 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2fr9A17 HIS 10 H 0.17 0.62 -0.17 -0.55 8.41 8.49 2fr9A17 HIS 10 HA 0.05 0.12 0.74 -0.75 4.63 4.78 2fr9A17 HIS 10 HB2 0.02 -0.11 0.08 -0.04 3.26 3.21 2fr9A17 HIS 10 HB3 0.01 0.07 0.20 -0.04 3.20 3.43 2fr9A17 HIS 10 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2fr9A17 HIS 10 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2fr9A17 TYR 11 H 0.24 0.16 -0.81 -0.55 8.29 7.32 2fr9A17 TYR 11 HA -0.02 0.11 0.17 -0.75 4.56 4.06 2fr9A17 TYR 11 HB2 0.02 0.08 -0.03 -0.04 3.06 3.08 2fr9A17 TYR 11 HB3 0.01 -0.03 0.01 -0.04 2.98 2.92 2fr9A17 TYR 11 HD2 -0.00 0.04 -0.11 -0.04 7.15 7.04 2fr9A17 TYR 11 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 2fr9A17 CYS 13 H -0.03 0.12 0.02 -0.55 8.50 8.06 2fr9A17 CYS 13 HA -0.08 -0.04 0.05 -0.75 4.58 3.76 2fr9A17 CYS 13 HB2 -0.22 0.18 0.11 -0.04 2.97 3.00 2fr9A17 CYS 13 HB3 -0.08 -0.02 0.04 -0.04 2.97 2.87