============================================================================= 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 -4.993 -2.707 0.142 -99.200 -91.000 TYR 11 0.840 2.189 1.231 -6.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A9 GLU 1 HA -0.03 -0.06 0.18 -0.75 4.29 3.63 2fr9A9 GLU 1 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2fr9A9 GLU 1 HB3 -0.03 -0.06 -0.09 -0.04 1.99 1.76 2fr9A9 GLU 1 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2fr9A9 GLU 1 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2fr9A9 CYS 2 H -0.06 0.15 -0.05 -0.55 8.50 7.98 2fr9A9 CYS 2 HA -0.06 0.00 0.59 -0.75 4.58 4.36 2fr9A9 CYS 2 HB2 -0.05 0.13 -0.30 -0.04 2.97 2.71 2fr9A9 CYS 2 HB3 -0.08 0.02 0.16 -0.04 2.97 3.03 2fr9A9 CYS 3 H -0.06 0.13 0.10 -0.55 8.50 8.12 2fr9A9 CYS 3 HA -0.19 0.27 0.96 -0.75 4.58 4.87 2fr9A9 CYS 3 HB2 -0.06 -0.04 0.02 -0.04 2.97 2.85 2fr9A9 CYS 3 HB3 -0.05 0.01 0.10 -0.04 2.97 3.00 2fr9A9 ASN 4 H -0.06 0.00 0.01 -0.55 8.53 7.93 2fr9A9 ASN 4 HA -0.01 0.26 0.76 -0.75 4.76 5.02 2fr9A9 ASN 4 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.91 2fr9A9 ASN 4 HB3 -0.00 -0.17 0.00 -0.04 2.79 2.58 2fr9A9 ASN 4 HD21 -0.01 -0.04 -0.15 -0.04 7.03 6.79 2fr9A9 ASN 4 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 2fr9A9 PRO 5 HA 0.09 0.21 0.52 -0.51 4.44 4.75 2fr9A9 PRO 5 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 2fr9A9 PRO 5 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 2fr9A9 PRO 5 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2fr9A9 PRO 5 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2fr9A9 PRO 5 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 2fr9A9 PRO 5 HD3 0.02 0.21 0.25 -0.04 3.65 4.08 2fr9A9 ALA 6 H 0.02 0.15 -0.04 -0.55 8.40 7.98 2fr9A9 ALA 6 HA 0.03 0.07 0.32 -0.75 4.34 4.00 2fr9A9 ALA 6 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 2fr9A9 CYS 7 H 0.03 0.09 -1.07 -0.55 8.50 7.00 2fr9A9 CYS 7 HA 0.04 0.04 0.22 -0.75 4.58 4.12 2fr9A9 CYS 7 HB2 0.04 0.11 -0.20 -0.04 2.97 2.88 2fr9A9 CYS 7 HB3 0.03 0.20 -0.20 -0.04 2.97 2.96 2fr9A9 GLY 8 H 0.08 0.90 -0.43 -0.55 8.43 8.43 2fr9A9 GLY 8 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 2fr9A9 GLY 8 HA3 0.07 -0.04 0.33 -0.51 4.01 3.87 2fr9A9 ARG 9 H 0.06 0.13 0.20 -0.55 8.46 8.29 2fr9A9 ARG 9 HA 0.03 0.11 0.57 -0.75 4.34 4.30 2fr9A9 ARG 9 HB2 -0.04 0.00 0.17 -0.04 1.90 2.00 2fr9A9 ARG 9 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 2fr9A9 ARG 9 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2fr9A9 ARG 9 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2fr9A9 ARG 9 HD2 -0.38 0.05 -0.44 -0.04 3.22 2.41 2fr9A9 ARG 9 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.98 2fr9A9 HIS 10 H 0.16 0.70 -0.22 -0.55 8.41 8.51 2fr9A9 HIS 10 HA 0.05 0.12 0.74 -0.75 4.63 4.78 2fr9A9 HIS 10 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 2fr9A9 HIS 10 HB3 0.02 -0.06 0.25 -0.04 3.20 3.36 2fr9A9 HIS 10 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 2fr9A9 HIS 10 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2fr9A9 TYR 11 H 0.20 0.21 -0.75 -0.55 8.29 7.40 2fr9A9 TYR 11 HA 0.04 0.13 0.20 -0.75 4.56 4.17 2fr9A9 TYR 11 HB2 0.01 0.07 -0.03 -0.04 3.06 3.06 2fr9A9 TYR 11 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2fr9A9 TYR 11 HD2 0.01 0.04 -0.10 -0.04 7.15 7.06 2fr9A9 TYR 11 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.72 2fr9A9 CYS 13 H -0.03 0.03 0.02 -0.55 8.50 7.96 2fr9A9 CYS 13 HA -0.06 -0.04 0.05 -0.75 4.58 3.77 2fr9A9 CYS 13 HB2 -0.20 0.23 0.13 -0.04 2.97 3.07 2fr9A9 CYS 13 HB3 -0.10 -0.02 0.05 -0.04 2.97 2.85