============================================================================= 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 -4.859 -3.224 0.200 -99.200 -91.000 TYR 11 0.840 2.143 1.368 -6.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fr9A3 GLU 1 HA -0.04 -0.02 0.16 -0.75 4.29 3.63 2fr9A3 GLU 1 HB2 -0.04 -0.07 0.03 -0.04 2.09 1.97 2fr9A3 GLU 1 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 2fr9A3 GLU 1 HG2 -0.03 -0.09 -0.40 -0.04 2.34 1.78 2fr9A3 GLU 1 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 2fr9A3 CYS 2 H -0.07 0.11 -0.07 -0.55 8.50 7.93 2fr9A3 CYS 2 HA -0.04 0.01 0.58 -0.75 4.58 4.38 2fr9A3 CYS 2 HB2 -0.05 0.11 -0.30 -0.04 2.97 2.69 2fr9A3 CYS 2 HB3 -0.07 0.03 0.16 -0.04 2.97 3.05 2fr9A3 CYS 3 H -0.04 0.11 0.12 -0.55 8.50 8.14 2fr9A3 CYS 3 HA -0.15 0.25 0.93 -0.75 4.58 4.87 2fr9A3 CYS 3 HB2 -0.04 -0.03 0.06 -0.04 2.97 2.92 2fr9A3 CYS 3 HB3 -0.02 0.02 0.02 -0.04 2.97 2.95 2fr9A3 ASN 4 H -0.01 -0.06 0.05 -0.55 8.53 7.96 2fr9A3 ASN 4 HA 0.03 0.18 0.50 -0.75 4.76 4.71 2fr9A3 ASN 4 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 2fr9A3 ASN 4 HB3 0.03 -0.15 -0.04 -0.04 2.79 2.59 2fr9A3 ASN 4 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2fr9A3 ASN 4 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2fr9A3 PRO 5 HA 0.12 0.22 0.51 -0.51 4.44 4.78 2fr9A3 PRO 5 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 2fr9A3 PRO 5 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 2fr9A3 PRO 5 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 2fr9A3 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.20 2fr9A3 PRO 5 HD2 0.03 0.04 0.23 -0.04 3.68 3.95 2fr9A3 PRO 5 HD3 0.04 0.20 0.25 -0.04 3.65 4.10 2fr9A3 ALA 6 H 0.04 0.13 -0.12 -0.55 8.40 7.90 2fr9A3 ALA 6 HA 0.03 0.08 0.32 -0.75 4.34 4.01 2fr9A3 ALA 6 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2fr9A3 CYS 7 H 0.07 0.15 -1.02 -0.55 8.50 7.16 2fr9A3 CYS 7 HA 0.09 0.04 0.24 -0.75 4.58 4.19 2fr9A3 CYS 7 HB2 0.16 0.08 -0.25 -0.04 2.97 2.92 2fr9A3 CYS 7 HB3 0.10 0.20 -0.20 -0.04 2.97 3.03 2fr9A3 GLY 8 H 0.08 0.85 -0.44 -0.55 8.43 8.37 2fr9A3 GLY 8 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 2fr9A3 GLY 8 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 2fr9A3 ARG 9 H -0.02 0.13 0.21 -0.55 8.46 8.22 2fr9A3 ARG 9 HA 0.00 0.11 0.57 -0.75 4.34 4.27 2fr9A3 ARG 9 HB2 -0.05 0.01 0.18 -0.04 1.90 1.99 2fr9A3 ARG 9 HB3 -0.05 -0.03 0.12 -0.04 1.80 1.80 2fr9A3 ARG 9 HG2 -0.13 -0.03 0.05 -0.04 1.67 1.53 2fr9A3 ARG 9 HG3 -0.24 0.10 -0.16 -0.04 1.67 1.33 2fr9A3 ARG 9 HD2 -0.21 0.02 -0.08 -0.04 3.22 2.91 2fr9A3 ARG 9 HD3 -0.09 -0.02 0.02 -0.04 3.22 3.09 2fr9A3 HIS 10 H 0.12 0.72 -0.25 -0.55 8.41 8.46 2fr9A3 HIS 10 HA 0.05 0.13 0.73 -0.75 4.63 4.78 2fr9A3 HIS 10 HB2 0.03 0.18 0.19 -0.04 3.26 3.62 2fr9A3 HIS 10 HB3 0.03 -0.06 0.24 -0.04 3.20 3.36 2fr9A3 HIS 10 HD2 0.01 -0.00 0.01 -0.04 6.97 6.95 2fr9A3 HIS 10 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2fr9A3 TYR 11 H 0.24 0.16 -0.82 -0.55 8.29 7.32 2fr9A3 TYR 11 HA 0.04 0.12 0.15 -0.75 4.56 4.11 2fr9A3 TYR 11 HB2 0.02 0.07 -0.03 -0.04 3.06 3.08 2fr9A3 TYR 11 HB3 0.03 -0.03 0.00 -0.04 2.98 2.94 2fr9A3 TYR 11 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 2fr9A3 TYR 11 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 2fr9A3 CYS 13 H -0.14 0.16 0.01 -0.55 8.50 7.98 2fr9A3 CYS 13 HA -0.10 -0.05 0.03 -0.75 4.58 3.70 2fr9A3 CYS 13 HB2 -0.28 0.18 0.07 -0.04 2.97 2.91 2fr9A3 CYS 13 HB3 -0.16 -0.01 0.03 -0.04 2.97 2.78