============================================================================= 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 -0.825 0.220 7.596 -99.200 -91.000 HIS 12 0.900 2.121 -0.151 -0.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1miiA18 GLY 1 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 1miiA18 GLY 1 HA3 -0.03 -0.01 0.14 -0.51 4.01 3.61 1miiA18 CYS 2 H -0.04 0.18 0.08 -0.55 8.50 8.17 1miiA18 CYS 2 HA -0.10 0.01 0.31 -0.75 4.58 4.05 1miiA18 CYS 2 HB2 -0.09 0.01 0.14 -0.04 2.97 3.00 1miiA18 CYS 2 HB3 -0.07 0.01 0.03 -0.04 2.97 2.91 1miiA18 CYS 3 H -0.04 0.04 -0.30 -0.55 8.50 7.64 1miiA18 CYS 3 HA -0.04 0.22 0.52 -0.75 4.58 4.53 1miiA18 CYS 3 HB2 -0.02 -0.04 -0.01 -0.04 2.97 2.86 1miiA18 CYS 3 HB3 -0.04 -0.08 0.02 -0.04 2.97 2.83 1miiA18 SER 4 H -0.06 0.19 -0.39 -0.55 8.46 7.65 1miiA18 SER 4 HA -0.13 0.20 0.71 -0.75 4.49 4.52 1miiA18 SER 4 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 1miiA18 SER 4 HB3 -0.06 -0.05 0.01 -0.04 3.93 3.78 1miiA18 ASN 5 H -0.04 -0.01 -0.62 -0.55 8.53 7.32 1miiA18 ASN 5 HA -0.00 0.09 0.47 -0.75 4.76 4.56 1miiA18 ASN 5 HB2 -0.04 0.17 0.06 -0.04 2.88 3.04 1miiA18 ASN 5 HB3 -0.02 -0.38 0.05 -0.04 2.79 2.40 1miiA18 ASN 5 HD21 -0.05 -0.13 -0.01 -0.04 7.03 6.80 1miiA18 ASN 5 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.58 1miiA18 PRO 6 HA 0.07 0.30 0.72 -0.51 4.44 5.02 1miiA18 PRO 6 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1miiA18 PRO 6 HB3 0.02 0.13 0.09 -0.04 2.02 2.21 1miiA18 PRO 6 HG2 0.00 -0.05 0.19 -0.04 2.03 2.14 1miiA18 PRO 6 HG3 0.01 0.14 0.11 -0.04 2.03 2.25 1miiA18 PRO 6 HD2 -0.00 -0.00 0.25 -0.04 3.68 3.89 1miiA18 PRO 6 HD3 0.01 0.27 0.22 -0.04 3.65 4.10 1miiA18 VAL 7 H 0.01 0.21 0.17 -0.55 8.24 8.08 1miiA18 VAL 7 HA 0.00 0.16 0.47 -0.75 4.13 4.01 1miiA18 VAL 7 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 1miiA18 VAL 7 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1miiA18 VAL 7 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 1miiA18 CYS 8 H -0.02 0.10 -0.09 -0.55 8.50 7.94 1miiA18 CYS 8 HA -0.16 0.08 0.46 -0.75 4.58 4.20 1miiA18 CYS 8 HB2 -0.09 -0.07 0.13 -0.04 2.97 2.90 1miiA18 CYS 8 HB3 -0.12 0.29 0.10 -0.04 2.97 3.20 1miiA18 HIS 9 H 0.07 -0.07 -1.01 -0.55 8.41 6.85 1miiA18 HIS 9 HA 0.01 0.16 0.48 -0.75 4.63 4.52 1miiA18 HIS 9 HB2 -0.02 0.09 -0.13 -0.04 3.26 3.16 1miiA18 HIS 9 HB3 -0.01 0.05 -0.05 -0.04 3.20 3.15 1miiA18 HIS 9 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 1miiA18 HIS 9 HE1 0.01 -0.07 0.04 -0.04 7.75 7.69 1miiA18 LEU 10 H 0.01 0.11 -0.37 -0.55 8.37 7.58 1miiA18 LEU 10 HA -0.14 0.06 0.38 -0.75 4.35 3.89 1miiA18 LEU 10 HB2 -0.02 0.14 0.29 -0.04 1.64 2.02 1miiA18 LEU 10 HB3 -0.00 0.02 0.14 -0.04 1.64 1.76 1miiA18 LEU 10 HG -0.02 -0.07 0.01 -0.04 1.64 1.52 1miiA18 LEU 10 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 1miiA18 LEU 10 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.79 1miiA18 GLU 11 H 0.06 0.49 -0.12 -0.55 8.60 8.48 1miiA18 GLU 11 HA 0.07 0.05 0.39 -0.75 4.29 4.05 1miiA18 GLU 11 HB2 0.30 0.01 0.11 -0.04 2.09 2.46 1miiA18 GLU 11 HB3 0.25 -0.04 0.00 -0.04 1.99 2.17 1miiA18 GLU 11 HG2 0.07 -0.02 0.03 -0.04 2.34 2.37 1miiA18 GLU 11 HG3 0.06 0.09 0.10 -0.04 2.34 2.54 1miiA18 HIS 12 H 0.29 0.35 -0.55 -0.55 8.41 7.96 1miiA18 HIS 12 HA 0.04 0.07 0.76 -0.75 4.63 4.73 1miiA18 HIS 12 HB2 0.06 0.04 0.18 -0.04 3.26 3.50 1miiA18 HIS 12 HB3 0.04 -0.14 0.14 -0.04 3.20 3.19 1miiA18 HIS 12 HD2 0.02 -0.06 -0.00 -0.04 6.97 6.88 1miiA18 HIS 12 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1miiA18 SER 13 H 0.09 0.34 -0.35 -0.55 8.46 7.99 1miiA18 SER 13 HA 0.33 0.10 0.66 -0.75 4.49 4.82 1miiA18 SER 13 HB2 -0.09 0.24 0.13 -0.04 3.95 4.19 1miiA18 SER 13 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 1miiA18 ASN 14 H 0.11 -0.08 -0.81 -0.55 8.53 7.20 1miiA18 ASN 14 HA 0.04 0.19 0.59 -0.75 4.76 4.83 1miiA18 ASN 14 HB2 0.02 0.07 0.03 -0.04 2.88 2.95 1miiA18 ASN 14 HB3 0.03 -0.12 0.12 -0.04 2.79 2.77 1miiA18 ASN 14 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1miiA18 ASN 14 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1miiA18 LEU 15 H 0.07 -0.00 -0.03 -0.55 8.37 7.86 1miiA18 LEU 15 HA 0.03 0.06 0.35 -0.75 4.35 4.04 1miiA18 LEU 15 HB2 0.04 0.03 -0.07 -0.04 1.64 1.60 1miiA18 LEU 15 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 1miiA18 LEU 15 HG 0.13 0.04 0.10 -0.04 1.64 1.87 1miiA18 LEU 15 HD13 0.15 0.02 -0.01 -0.04 0.93 1.04 1miiA18 LEU 15 HD23 0.07 -0.01 0.06 -0.04 0.89 0.96 1miiA18 CYS 16 H 0.08 0.21 -0.23 -0.55 8.50 8.00 1miiA18 CYS 16 HA -0.04 0.15 0.49 -0.75 4.58 4.43 1miiA18 CYS 16 HB2 -0.10 -0.13 0.13 -0.04 2.97 2.83 1miiA18 CYS 16 HB3 -0.43 0.12 0.14 -0.04 2.97 2.76