============================================================================= 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 -2.167 -4.614 0.487 -99.200 -91.000 TYR 11 0.840 2.144 1.365 -6.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A13 GLU 1 HA 0.01 -0.05 0.18 -0.75 4.29 3.68 2fr9A13 GLU 1 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 2fr9A13 GLU 1 HB3 -0.00 -0.07 -0.08 -0.04 1.99 1.79 2fr9A13 GLU 1 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2fr9A13 GLU 1 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2fr9A13 CYS 2 H 0.00 0.14 -0.06 -0.55 8.50 8.04 2fr9A13 CYS 2 HA -0.03 0.01 0.59 -0.75 4.58 4.39 2fr9A13 CYS 2 HB2 -0.01 0.13 -0.30 -0.04 2.97 2.76 2fr9A13 CYS 2 HB3 -0.02 0.02 0.16 -0.04 2.97 3.09 2fr9A13 CYS 3 H -0.04 0.14 0.10 -0.55 8.50 8.15 2fr9A13 CYS 3 HA -0.07 0.26 0.96 -0.75 4.58 4.98 2fr9A13 CYS 3 HB2 -0.01 -0.04 0.03 -0.04 2.97 2.91 2fr9A13 CYS 3 HB3 -0.01 0.01 0.10 -0.04 2.97 3.04 2fr9A13 ASN 4 H -0.08 0.00 0.00 -0.55 8.53 7.91 2fr9A13 ASN 4 HA -0.06 0.26 0.76 -0.75 4.76 4.97 2fr9A13 ASN 4 HB2 -0.04 -0.00 0.10 -0.04 2.88 2.89 2fr9A13 ASN 4 HB3 -0.04 -0.17 0.00 -0.04 2.79 2.54 2fr9A13 ASN 4 HD21 -0.03 -0.04 -0.15 -0.04 7.03 6.77 2fr9A13 ASN 4 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2fr9A13 PRO 5 HA -0.10 0.21 0.52 -0.51 4.44 4.56 2fr9A13 PRO 5 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2fr9A13 PRO 5 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 2fr9A13 PRO 5 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2fr9A13 PRO 5 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2fr9A13 PRO 5 HD2 -0.03 0.05 0.24 -0.04 3.68 3.89 2fr9A13 PRO 5 HD3 -0.04 0.21 0.25 -0.04 3.65 4.03 2fr9A13 ALA 6 H -0.03 0.15 -0.04 -0.55 8.40 7.92 2fr9A13 ALA 6 HA 0.00 0.07 0.31 -0.75 4.34 3.98 2fr9A13 ALA 6 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2fr9A13 CYS 7 H -0.06 0.08 -1.07 -0.55 8.50 6.91 2fr9A13 CYS 7 HA 0.06 0.04 0.21 -0.75 4.58 4.14 2fr9A13 CYS 7 HB2 -0.22 0.11 -0.18 -0.04 2.97 2.63 2fr9A13 CYS 7 HB3 -0.05 0.18 -0.21 -0.04 2.97 2.86 2fr9A13 GLY 8 H -0.01 0.89 -0.43 -0.55 8.43 8.34 2fr9A13 GLY 8 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2fr9A13 GLY 8 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.77 2fr9A13 ARG 9 H -0.39 0.12 0.20 -0.55 8.46 7.84 2fr9A13 ARG 9 HA -0.06 0.11 0.57 -0.75 4.34 4.21 2fr9A13 ARG 9 HB2 -0.11 0.00 0.17 -0.04 1.90 1.93 2fr9A13 ARG 9 HB3 -0.15 -0.04 0.13 -0.04 1.80 1.70 2fr9A13 ARG 9 HG2 -0.95 0.02 -0.02 -0.04 1.67 0.68 2fr9A13 ARG 9 HG3 -0.25 0.02 -0.17 -0.04 1.67 1.23 2fr9A13 ARG 9 HD2 -0.08 -0.00 0.01 -0.04 3.22 3.10 2fr9A13 ARG 9 HD3 -0.12 -0.02 0.04 -0.04 3.22 3.07 2fr9A13 HIS 10 H -0.32 0.66 -0.19 -0.55 8.41 8.01 2fr9A13 HIS 10 HA 0.04 0.12 0.74 -0.75 4.63 4.78 2fr9A13 HIS 10 HB2 -0.00 -0.01 0.24 -0.04 3.26 3.45 2fr9A13 HIS 10 HB3 0.01 -0.05 0.13 -0.04 3.20 3.25 2fr9A13 HIS 10 HD2 0.01 0.00 -0.04 -0.04 6.97 6.90 2fr9A13 HIS 10 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2fr9A13 TYR 11 H 0.16 0.20 -0.75 -0.55 8.29 7.36 2fr9A13 TYR 11 HA 0.03 0.12 0.20 -0.75 4.56 4.16 2fr9A13 TYR 11 HB2 -0.01 0.07 -0.03 -0.04 3.06 3.04 2fr9A13 TYR 11 HB3 0.00 -0.03 0.01 -0.04 2.98 2.92 2fr9A13 TYR 11 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 2fr9A13 TYR 11 HE2 0.00 -0.05 -0.02 -0.04 6.85 6.74 2fr9A13 CYS 13 H 0.13 0.03 0.02 -0.55 8.50 8.13 2fr9A13 CYS 13 HA 0.06 -0.04 0.05 -0.75 4.58 3.89 2fr9A13 CYS 13 HB2 0.11 0.24 0.14 -0.04 2.97 3.42 2fr9A13 CYS 13 HB3 0.15 -0.02 0.05 -0.04 2.97 3.10