============================================================================= 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 -3.771 -0.440 0.455 -99.200 -91.000 TYR 11 0.840 1.850 1.512 -6.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A21 GLU 1 HA -0.03 -0.12 0.19 -0.75 4.29 3.58 2fr9A21 GLU 1 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 2fr9A21 GLU 1 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 2fr9A21 GLU 1 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2fr9A21 GLU 1 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2fr9A21 CYS 2 H -0.07 0.12 -0.07 -0.55 8.50 7.93 2fr9A21 CYS 2 HA -0.09 0.01 0.58 -0.75 4.58 4.33 2fr9A21 CYS 2 HB2 -0.10 0.13 -0.31 -0.04 2.97 2.65 2fr9A21 CYS 2 HB3 -0.22 0.02 0.17 -0.04 2.97 2.90 2fr9A21 CYS 3 H -0.09 0.15 0.08 -0.55 8.50 8.09 2fr9A21 CYS 3 HA -0.22 0.28 0.93 -0.75 4.58 4.82 2fr9A21 CYS 3 HB2 -0.05 -0.05 0.06 -0.04 2.97 2.89 2fr9A21 CYS 3 HB3 -0.05 0.02 0.12 -0.04 2.97 3.01 2fr9A21 ASN 4 H -0.13 0.01 -0.11 -0.55 8.53 7.76 2fr9A21 ASN 4 HA -0.07 0.25 0.76 -0.75 4.76 4.95 2fr9A21 ASN 4 HB2 -0.06 -0.00 0.08 -0.04 2.88 2.86 2fr9A21 ASN 4 HB3 -0.05 -0.16 -0.03 -0.04 2.79 2.50 2fr9A21 ASN 4 HD21 -0.04 -0.03 -0.12 -0.04 7.03 6.80 2fr9A21 ASN 4 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 2fr9A21 PRO 5 HA -0.05 0.22 0.51 -0.51 4.44 4.61 2fr9A21 PRO 5 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 2fr9A21 PRO 5 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 2fr9A21 PRO 5 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 2fr9A21 PRO 5 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 2fr9A21 PRO 5 HD2 -0.03 0.04 0.23 -0.04 3.68 3.89 2fr9A21 PRO 5 HD3 -0.03 0.22 0.25 -0.04 3.65 4.04 2fr9A21 ALA 6 H -0.03 0.14 -0.10 -0.55 8.40 7.86 2fr9A21 ALA 6 HA -0.00 0.08 0.33 -0.75 4.34 3.99 2fr9A21 ALA 6 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2fr9A21 CYS 7 H -0.07 0.13 -1.01 -0.55 8.50 7.00 2fr9A21 CYS 7 HA 0.02 0.05 0.29 -0.75 4.58 4.19 2fr9A21 CYS 7 HB2 -0.21 0.08 -0.21 -0.04 2.97 2.59 2fr9A21 CYS 7 HB3 -0.21 0.29 -0.05 -0.04 2.97 2.96 2fr9A21 GLY 8 H -0.00 0.80 -0.43 -0.55 8.43 8.26 2fr9A21 GLY 8 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2fr9A21 GLY 8 HA3 0.04 -0.05 0.32 -0.51 4.01 3.81 2fr9A21 ARG 9 H 0.07 0.11 0.19 -0.55 8.46 8.28 2fr9A21 ARG 9 HA 0.09 0.12 0.57 -0.75 4.34 4.36 2fr9A21 ARG 9 HB2 0.06 0.00 0.17 -0.04 1.90 2.09 2fr9A21 ARG 9 HB3 0.05 -0.03 0.12 -0.04 1.80 1.89 2fr9A21 ARG 9 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 2fr9A21 ARG 9 HG3 0.07 0.02 0.03 -0.04 1.67 1.76 2fr9A21 ARG 9 HD2 0.08 0.05 -0.32 -0.04 3.22 2.99 2fr9A21 ARG 9 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 2fr9A21 HIS 10 H 0.14 0.64 -0.19 -0.55 8.41 8.45 2fr9A21 HIS 10 HA 0.05 0.11 0.75 -0.75 4.63 4.79 2fr9A21 HIS 10 HB2 0.02 -0.10 0.07 -0.04 3.26 3.21 2fr9A21 HIS 10 HB3 0.01 0.18 0.21 -0.04 3.20 3.55 2fr9A21 HIS 10 HD2 -0.01 -0.03 0.07 -0.04 6.97 6.95 2fr9A21 HIS 10 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2fr9A21 TYR 11 H 0.16 0.24 -0.59 -0.55 8.29 7.54 2fr9A21 TYR 11 HA -0.12 0.14 0.21 -0.75 4.56 4.04 2fr9A21 TYR 11 HB2 -0.03 0.04 -0.03 -0.04 3.06 3.01 2fr9A21 TYR 11 HB3 -0.04 -0.03 0.01 -0.04 2.98 2.88 2fr9A21 TYR 11 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.99 2fr9A21 TYR 11 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 2fr9A21 CYS 13 H 0.08 0.16 0.00 -0.55 8.50 8.20 2fr9A21 CYS 13 HA -0.00 -0.03 0.03 -0.75 4.58 3.82 2fr9A21 CYS 13 HB2 -0.06 0.18 0.04 -0.04 2.97 3.09 2fr9A21 CYS 13 HB3 0.09 -0.01 0.03 -0.04 2.97 3.04