============================================================================= 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 -5.086 -2.559 0.192 -99.200 -91.000 TYR 11 0.840 2.101 1.581 -6.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A6 GLU 1 HA 0.02 -0.01 0.15 -0.75 4.29 3.69 2fr9A6 GLU 1 HB2 0.01 0.00 0.03 -0.04 2.09 2.08 2fr9A6 GLU 1 HB3 0.00 -0.09 -0.09 -0.04 1.99 1.78 2fr9A6 GLU 1 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2fr9A6 GLU 1 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 2fr9A6 CYS 2 H 0.01 0.13 -0.07 -0.55 8.50 8.02 2fr9A6 CYS 2 HA -0.02 0.00 0.58 -0.75 4.58 4.38 2fr9A6 CYS 2 HB2 0.01 0.11 -0.30 -0.04 2.97 2.75 2fr9A6 CYS 2 HB3 -0.00 0.01 0.15 -0.04 2.97 3.09 2fr9A6 CYS 3 H -0.04 0.09 0.13 -0.55 8.50 8.14 2fr9A6 CYS 3 HA -0.06 0.25 0.96 -0.75 4.58 4.97 2fr9A6 CYS 3 HB2 -0.01 -0.03 0.05 -0.04 2.97 2.94 2fr9A6 CYS 3 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 2fr9A6 ASN 4 H -0.07 -0.07 0.07 -0.55 8.53 7.92 2fr9A6 ASN 4 HA -0.06 0.18 0.50 -0.75 4.76 4.62 2fr9A6 ASN 4 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 2fr9A6 ASN 4 HB3 -0.05 -0.16 -0.02 -0.04 2.79 2.52 2fr9A6 ASN 4 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2fr9A6 ASN 4 HD22 -0.02 0.04 0.04 -0.04 7.74 7.75 2fr9A6 PRO 5 HA -0.13 0.22 0.51 -0.51 4.44 4.54 2fr9A6 PRO 5 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.24 2fr9A6 PRO 5 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 2fr9A6 PRO 5 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 2fr9A6 PRO 5 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2fr9A6 PRO 5 HD2 -0.04 0.04 0.24 -0.04 3.68 3.88 2fr9A6 PRO 5 HD3 -0.04 0.19 0.25 -0.04 3.65 4.01 2fr9A6 ALA 6 H -0.05 0.13 -0.09 -0.55 8.40 7.85 2fr9A6 ALA 6 HA -0.03 0.07 0.31 -0.75 4.34 3.94 2fr9A6 ALA 6 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 2fr9A6 CYS 7 H -0.09 0.13 -1.05 -0.55 8.50 6.94 2fr9A6 CYS 7 HA -0.02 0.04 0.21 -0.75 4.58 4.05 2fr9A6 CYS 7 HB2 -0.23 0.09 -0.22 -0.04 2.97 2.57 2fr9A6 CYS 7 HB3 -0.05 0.20 -0.22 -0.04 2.97 2.86 2fr9A6 GLY 8 H -0.04 0.88 -0.44 -0.55 8.43 8.29 2fr9A6 GLY 8 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2fr9A6 GLY 8 HA3 0.02 -0.04 0.33 -0.51 4.01 3.82 2fr9A6 ARG 9 H 0.06 0.13 0.20 -0.55 8.46 8.30 2fr9A6 ARG 9 HA 0.08 0.11 0.57 -0.75 4.34 4.35 2fr9A6 ARG 9 HB2 0.04 0.01 0.17 -0.04 1.90 2.08 2fr9A6 ARG 9 HB3 0.05 -0.03 0.12 -0.04 1.80 1.90 2fr9A6 ARG 9 HG2 0.06 -0.02 0.04 -0.04 1.67 1.71 2fr9A6 ARG 9 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 2fr9A6 ARG 9 HD2 0.15 0.04 -0.27 -0.04 3.22 3.11 2fr9A6 ARG 9 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2fr9A6 HIS 10 H 0.14 0.67 -0.20 -0.55 8.41 8.47 2fr9A6 HIS 10 HA 0.04 0.12 0.74 -0.75 4.63 4.78 2fr9A6 HIS 10 HB2 0.01 -0.04 0.14 -0.04 3.26 3.32 2fr9A6 HIS 10 HB3 0.00 -0.03 0.24 -0.04 3.20 3.36 2fr9A6 HIS 10 HD2 0.01 -0.00 0.03 -0.04 6.97 6.97 2fr9A6 HIS 10 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2fr9A6 TYR 11 H 0.16 0.19 -0.77 -0.55 8.29 7.32 2fr9A6 TYR 11 HA 0.02 0.13 0.19 -0.75 4.56 4.15 2fr9A6 TYR 11 HB2 -0.00 0.07 -0.04 -0.04 3.06 3.05 2fr9A6 TYR 11 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.88 2fr9A6 TYR 11 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 2fr9A6 TYR 11 HE2 0.00 -0.06 -0.01 -0.04 6.85 6.75 2fr9A6 CYS 13 H 0.16 0.03 0.02 -0.55 8.50 8.16 2fr9A6 CYS 13 HA 0.07 -0.04 0.04 -0.75 4.58 3.90 2fr9A6 CYS 13 HB2 0.15 0.22 0.15 -0.04 2.97 3.44 2fr9A6 CYS 13 HB3 0.17 -0.02 0.05 -0.04 2.97 3.13