============================================================================= 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 9 0.900 -0.828 0.156 7.627 -99.200 -91.000 HIS 12 0.900 2.081 -0.258 -0.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1miiA7 GLY 1 HA2 -0.03 0.04 0.12 -0.51 4.01 3.64 1miiA7 GLY 1 HA3 -0.03 -0.03 0.20 -0.51 4.01 3.63 1miiA7 CYS 2 H -0.06 0.18 0.08 -0.55 8.50 8.15 1miiA7 CYS 2 HA -0.10 -0.00 0.32 -0.75 4.58 4.04 1miiA7 CYS 2 HB2 -0.15 0.01 0.14 -0.04 2.97 2.93 1miiA7 CYS 2 HB3 -0.16 0.02 0.03 -0.04 2.97 2.82 1miiA7 CYS 3 H -0.06 0.04 -0.35 -0.55 8.50 7.58 1miiA7 CYS 3 HA -0.02 0.22 0.52 -0.75 4.58 4.54 1miiA7 CYS 3 HB2 -0.02 -0.05 -0.02 -0.04 2.97 2.84 1miiA7 CYS 3 HB3 -0.04 -0.08 0.01 -0.04 2.97 2.81 1miiA7 SER 4 H -0.06 0.23 -0.39 -0.55 8.46 7.69 1miiA7 SER 4 HA -0.13 0.18 0.70 -0.75 4.49 4.48 1miiA7 SER 4 HB2 -0.06 -0.09 0.00 -0.04 3.95 3.77 1miiA7 SER 4 HB3 -0.04 0.16 0.01 -0.04 3.93 4.02 1miiA7 ASN 5 H -0.03 0.02 -0.62 -0.55 8.53 7.35 1miiA7 ASN 5 HA 0.00 0.08 0.46 -0.75 4.76 4.55 1miiA7 ASN 5 HB2 -0.02 0.19 0.06 -0.04 2.88 3.06 1miiA7 ASN 5 HB3 0.00 -0.38 0.05 -0.04 2.79 2.42 1miiA7 ASN 5 HD21 -0.03 -0.12 -0.00 -0.04 7.03 6.84 1miiA7 ASN 5 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1miiA7 PRO 6 HA 0.09 0.30 0.71 -0.51 4.44 5.04 1miiA7 PRO 6 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1miiA7 PRO 6 HB3 0.03 0.13 0.09 -0.04 2.02 2.23 1miiA7 PRO 6 HG2 0.02 -0.04 0.19 -0.04 2.03 2.15 1miiA7 PRO 6 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 1miiA7 PRO 6 HD2 0.01 -0.01 0.25 -0.04 3.68 3.90 1miiA7 PRO 6 HD3 0.01 0.27 0.22 -0.04 3.65 4.11 1miiA7 VAL 7 H 0.02 0.21 0.17 -0.55 8.24 8.10 1miiA7 VAL 7 HA 0.02 0.16 0.48 -0.75 4.13 4.04 1miiA7 VAL 7 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1miiA7 VAL 7 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1miiA7 VAL 7 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 1miiA7 CYS 8 H 0.02 0.10 -0.09 -0.55 8.50 7.98 1miiA7 CYS 8 HA 0.03 0.08 0.46 -0.75 4.58 4.39 1miiA7 CYS 8 HB2 -0.04 -0.07 0.13 -0.04 2.97 2.95 1miiA7 CYS 8 HB3 -0.08 0.30 0.10 -0.04 2.97 3.25 1miiA7 HIS 9 H 0.11 -0.08 -1.02 -0.55 8.41 6.88 1miiA7 HIS 9 HA 0.04 0.17 0.49 -0.75 4.63 4.58 1miiA7 HIS 9 HB2 0.00 0.12 -0.11 -0.04 3.26 3.22 1miiA7 HIS 9 HB3 0.01 0.03 -0.03 -0.04 3.20 3.17 1miiA7 HIS 9 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 1miiA7 HIS 9 HE1 0.02 -0.07 0.04 -0.04 7.75 7.70 1miiA7 LEU 10 H 0.04 0.12 -0.37 -0.55 8.37 7.62 1miiA7 LEU 10 HA -0.15 0.07 0.38 -0.75 4.35 3.89 1miiA7 LEU 10 HB2 -0.01 0.15 0.29 -0.04 1.64 2.03 1miiA7 LEU 10 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 1miiA7 LEU 10 HG -0.02 -0.07 0.01 -0.04 1.64 1.53 1miiA7 LEU 10 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1miiA7 LEU 10 HD23 -0.08 0.03 -0.00 -0.04 0.89 0.80 1miiA7 GLU 11 H 0.09 0.49 -0.11 -0.55 8.60 8.53 1miiA7 GLU 11 HA 0.00 0.05 0.39 -0.75 4.29 3.98 1miiA7 GLU 11 HB2 0.39 -0.00 0.11 -0.04 2.09 2.55 1miiA7 GLU 11 HB3 0.02 -0.04 0.00 -0.04 1.99 1.94 1miiA7 GLU 11 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1miiA7 GLU 11 HG3 0.06 0.08 0.10 -0.04 2.34 2.54 1miiA7 HIS 12 H 0.37 0.33 -0.59 -0.55 8.41 7.97 1miiA7 HIS 12 HA 0.03 0.07 0.76 -0.75 4.63 4.74 1miiA7 HIS 12 HB2 0.06 0.06 0.17 -0.04 3.26 3.51 1miiA7 HIS 12 HB3 0.04 -0.14 0.14 -0.04 3.20 3.19 1miiA7 HIS 12 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 1miiA7 HIS 12 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1miiA7 SER 13 H 0.06 0.34 -0.35 -0.55 8.46 7.96 1miiA7 SER 13 HA 0.30 0.10 0.66 -0.75 4.49 4.80 1miiA7 SER 13 HB2 -0.12 0.24 0.14 -0.04 3.95 4.16 1miiA7 SER 13 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 1miiA7 ASN 14 H 0.10 -0.08 -0.82 -0.55 8.53 7.18 1miiA7 ASN 14 HA 0.04 0.19 0.59 -0.75 4.76 4.83 1miiA7 ASN 14 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 1miiA7 ASN 14 HB3 0.04 -0.12 0.11 -0.04 2.79 2.78 1miiA7 ASN 14 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1miiA7 ASN 14 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1miiA7 LEU 15 H 0.08 -0.00 -0.03 -0.55 8.37 7.87 1miiA7 LEU 15 HA 0.03 0.06 0.35 -0.75 4.35 4.05 1miiA7 LEU 15 HB2 0.03 0.03 -0.07 -0.04 1.64 1.59 1miiA7 LEU 15 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 1miiA7 LEU 15 HG 0.14 0.05 0.10 -0.04 1.64 1.88 1miiA7 LEU 15 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 1miiA7 LEU 15 HD23 0.12 -0.01 0.06 -0.04 0.89 1.01 1miiA7 CYS 16 H 0.09 0.21 -0.24 -0.55 8.50 8.01 1miiA7 CYS 16 HA -0.03 0.15 0.50 -0.75 4.58 4.45 1miiA7 CYS 16 HB2 -0.07 -0.13 0.13 -0.04 2.97 2.86 1miiA7 CYS 16 HB3 -0.37 0.11 0.14 -0.04 2.97 2.81