============================================================================= 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 -0.817 0.212 7.574 -99.200 -91.000 HIS 12 0.900 2.172 -0.189 -0.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1miiA15 GLY 1 HA2 -0.02 0.04 0.12 -0.51 4.01 3.65 1miiA15 GLY 1 HA3 -0.02 -0.03 0.19 -0.51 4.01 3.65 1miiA15 CYS 2 H -0.02 0.18 0.08 -0.55 8.50 8.19 1miiA15 CYS 2 HA -0.08 0.00 0.32 -0.75 4.58 4.07 1miiA15 CYS 2 HB2 -0.05 0.01 0.14 -0.04 2.97 3.03 1miiA15 CYS 2 HB3 -0.02 0.02 0.04 -0.04 2.97 2.96 1miiA15 CYS 3 H -0.03 0.04 -0.32 -0.55 8.50 7.65 1miiA15 CYS 3 HA -0.03 0.21 0.51 -0.75 4.58 4.52 1miiA15 CYS 3 HB2 -0.01 -0.05 -0.01 -0.04 2.97 2.86 1miiA15 CYS 3 HB3 -0.03 -0.08 0.02 -0.04 2.97 2.84 1miiA15 SER 4 H -0.06 0.21 -0.43 -0.55 8.46 7.64 1miiA15 SER 4 HA -0.13 0.18 0.69 -0.75 4.49 4.48 1miiA15 SER 4 HB2 -0.05 -0.10 0.00 -0.04 3.95 3.76 1miiA15 SER 4 HB3 -0.03 0.17 0.01 -0.04 3.93 4.03 1miiA15 ASN 5 H -0.03 0.01 -0.61 -0.55 8.53 7.35 1miiA15 ASN 5 HA -0.00 0.08 0.46 -0.75 4.76 4.55 1miiA15 ASN 5 HB2 -0.04 0.19 0.08 -0.04 2.88 3.07 1miiA15 ASN 5 HB3 -0.02 -0.38 0.05 -0.04 2.79 2.40 1miiA15 ASN 5 HD21 -0.05 -0.12 0.00 -0.04 7.03 6.83 1miiA15 ASN 5 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.60 1miiA15 PRO 6 HA 0.07 0.31 0.72 -0.51 4.44 5.02 1miiA15 PRO 6 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1miiA15 PRO 6 HB3 0.02 0.13 0.09 -0.04 2.02 2.21 1miiA15 PRO 6 HG2 0.00 -0.05 0.19 -0.04 2.03 2.14 1miiA15 PRO 6 HG3 0.01 0.14 0.11 -0.04 2.03 2.25 1miiA15 PRO 6 HD2 -0.00 -0.01 0.25 -0.04 3.68 3.88 1miiA15 PRO 6 HD3 0.00 0.27 0.22 -0.04 3.65 4.10 1miiA15 VAL 7 H -0.00 0.21 0.17 -0.55 8.24 8.07 1miiA15 VAL 7 HA -0.01 0.16 0.48 -0.75 4.13 4.00 1miiA15 VAL 7 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1miiA15 VAL 7 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 1miiA15 VAL 7 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 1miiA15 CYS 8 H -0.03 0.10 -0.08 -0.55 8.50 7.93 1miiA15 CYS 8 HA -0.22 0.08 0.46 -0.75 4.58 4.14 1miiA15 CYS 8 HB2 -0.09 -0.07 0.13 -0.04 2.97 2.90 1miiA15 CYS 8 HB3 -0.12 0.31 0.10 -0.04 2.97 3.22 1miiA15 HIS 9 H 0.05 -0.07 -1.02 -0.55 8.41 6.83 1miiA15 HIS 9 HA -0.00 0.16 0.47 -0.75 4.63 4.50 1miiA15 HIS 9 HB2 -0.02 0.11 -0.12 -0.04 3.26 3.19 1miiA15 HIS 9 HB3 -0.02 0.04 -0.05 -0.04 3.20 3.14 1miiA15 HIS 9 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1miiA15 HIS 9 HE1 0.01 -0.07 0.04 -0.04 7.75 7.69 1miiA15 LEU 10 H -0.00 0.11 -0.37 -0.55 8.37 7.56 1miiA15 LEU 10 HA -0.15 0.06 0.37 -0.75 4.35 3.88 1miiA15 LEU 10 HB2 -0.03 0.14 0.30 -0.04 1.64 2.00 1miiA15 LEU 10 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 1miiA15 LEU 10 HG -0.03 -0.07 0.01 -0.04 1.64 1.51 1miiA15 LEU 10 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1miiA15 LEU 10 HD23 -0.09 0.03 -0.01 -0.04 0.89 0.78 1miiA15 GLU 11 H 0.04 0.48 -0.13 -0.55 8.60 8.44 1miiA15 GLU 11 HA 0.08 0.05 0.39 -0.75 4.29 4.06 1miiA15 GLU 11 HB2 0.20 0.01 0.10 -0.04 2.09 2.36 1miiA15 GLU 11 HB3 0.29 -0.04 0.00 -0.04 1.99 2.21 1miiA15 GLU 11 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 1miiA15 GLU 11 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 1miiA15 HIS 12 H 0.23 0.36 -0.51 -0.55 8.41 7.94 1miiA15 HIS 12 HA 0.03 0.06 0.74 -0.75 4.63 4.72 1miiA15 HIS 12 HB2 0.06 0.05 0.19 -0.04 3.26 3.51 1miiA15 HIS 12 HB3 0.04 -0.14 0.14 -0.04 3.20 3.19 1miiA15 HIS 12 HD2 0.02 -0.07 0.00 -0.04 6.97 6.87 1miiA15 HIS 12 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1miiA15 SER 13 H 0.09 0.35 -0.35 -0.55 8.46 8.01 1miiA15 SER 13 HA 0.33 0.10 0.66 -0.75 4.49 4.82 1miiA15 SER 13 HB2 -0.10 0.24 0.12 -0.04 3.95 4.17 1miiA15 SER 13 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 1miiA15 ASN 14 H 0.11 -0.08 -0.81 -0.55 8.53 7.20 1miiA15 ASN 14 HA 0.04 0.19 0.59 -0.75 4.76 4.83 1miiA15 ASN 14 HB2 0.02 0.07 0.03 -0.04 2.88 2.95 1miiA15 ASN 14 HB3 0.03 -0.12 0.12 -0.04 2.79 2.77 1miiA15 ASN 14 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1miiA15 ASN 14 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1miiA15 LEU 15 H 0.07 -0.00 -0.03 -0.55 8.37 7.86 1miiA15 LEU 15 HA 0.03 0.06 0.35 -0.75 4.35 4.04 1miiA15 LEU 15 HB2 0.04 0.03 -0.07 -0.04 1.64 1.60 1miiA15 LEU 15 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 1miiA15 LEU 15 HG 0.13 0.04 0.10 -0.04 1.64 1.87 1miiA15 LEU 15 HD13 0.16 0.02 -0.01 -0.04 0.93 1.06 1miiA15 LEU 15 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 1miiA15 CYS 16 H 0.08 0.20 -0.23 -0.55 8.50 8.00 1miiA15 CYS 16 HA -0.04 0.15 0.49 -0.75 4.58 4.43 1miiA15 CYS 16 HB2 -0.09 -0.13 0.13 -0.04 2.97 2.84 1miiA15 CYS 16 HB3 -0.44 0.11 0.14 -0.04 2.97 2.74