============================================================================= 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. TYR 14 0.840 4.431 3.191 -8.796 -99.200 -91.000 TYR 19 0.840 -2.575 -4.860 -3.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mhiA12 GLY 1 H -0.26 0.00 -0.02 -0.55 8.43 7.61 1mhiA12 GLY 1 HA2 -0.26 -0.01 0.16 -0.51 4.01 3.38 1mhiA12 GLY 1 HA3 -0.95 0.05 0.09 -0.51 4.01 2.69 1mhiA12 ILE 2 H -1.17 0.20 0.04 -0.55 8.25 6.77 1mhiA12 ILE 2 HA -0.11 0.14 0.38 -0.75 4.18 3.83 1mhiA12 ILE 2 HB -0.05 0.05 -0.02 -0.04 1.89 1.82 1mhiA12 ILE 2 HG12 -0.23 0.05 0.08 -0.04 1.49 1.35 1mhiA12 ILE 2 HG13 -0.14 -0.26 0.03 -0.04 1.21 0.80 1mhiA12 ILE 2 HG23 0.09 0.03 0.09 -0.04 0.93 1.10 1mhiA12 ILE 2 HD13 -0.03 0.04 -0.01 -0.04 0.88 0.84 1mhiA12 VAL 3 H -0.15 0.05 -0.21 -0.55 8.24 7.39 1mhiA12 VAL 3 HA -0.05 0.06 0.28 -0.75 4.13 3.67 1mhiA12 VAL 3 HB -0.05 0.05 0.09 -0.04 2.12 2.17 1mhiA12 VAL 3 HG13 -0.06 0.02 0.02 -0.04 0.97 0.91 1mhiA12 VAL 3 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 1mhiA12 GLU 4 H -0.05 0.16 0.05 -0.55 8.60 8.22 1mhiA12 GLU 4 HA -0.02 -0.01 0.36 -0.75 4.29 3.86 1mhiA12 GLU 4 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 1mhiA12 GLU 4 HB3 -0.02 0.08 0.02 -0.04 1.99 2.03 1mhiA12 GLU 4 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 1mhiA12 GLU 4 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 1mhiA12 GLN 5 H -0.03 0.23 -0.75 -0.55 8.47 7.37 1mhiA12 GLN 5 HA 0.00 0.35 0.69 -0.75 4.36 4.65 1mhiA12 GLN 5 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 1mhiA12 GLN 5 HB3 0.03 0.08 -0.05 -0.04 2.02 2.05 1mhiA12 GLN 5 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 1mhiA12 GLN 5 HG3 -0.01 -0.11 -0.19 -0.04 2.39 2.04 1mhiA12 GLN 5 HE21 -0.07 0.44 -0.26 -0.04 6.97 7.04 1mhiA12 GLN 5 HE22 0.22 -0.08 -0.18 -0.04 7.69 7.62 1mhiA12 CYS 6 H -0.02 0.75 0.31 -0.55 8.50 9.00 1mhiA12 CYS 6 HA -0.02 -0.04 0.63 -0.75 4.58 4.39 1mhiA12 CYS 6 HB2 -0.01 0.05 0.01 -0.04 2.97 2.98 1mhiA12 CYS 6 HB3 -0.02 -0.03 0.01 -0.04 2.97 2.88 1mhiA12 CYS 7 H -0.02 0.56 -0.07 -0.55 8.50 8.42 1mhiA12 CYS 7 HA -0.02 0.18 0.76 -0.75 4.58 4.75 1mhiA12 CYS 7 HB2 -0.02 -0.01 -0.11 -0.04 2.97 2.79 1mhiA12 CYS 7 HB3 -0.03 -0.07 -0.06 -0.04 2.97 2.78 1mhiA12 THR 8 H -0.02 0.07 -0.27 -0.55 8.28 7.52 1mhiA12 THR 8 HA -0.01 0.18 0.74 -0.75 4.39 4.54 1mhiA12 THR 8 HB -0.01 0.09 0.11 -0.04 4.32 4.47 1mhiA12 THR 8 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1mhiA12 SER 9 H -0.01 0.23 -0.19 -0.55 8.46 7.94 1mhiA12 SER 9 HA 0.00 0.08 0.78 -0.75 4.49 4.60 1mhiA12 SER 9 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 1mhiA12 SER 9 HB3 0.00 0.09 0.34 -0.04 3.93 4.33 1mhiA12 ILE 10 H -0.00 0.08 -0.22 -0.55 8.25 7.56 1mhiA12 ILE 10 HA -0.01 -0.06 0.41 -0.75 4.18 3.77 1mhiA12 ILE 10 HB 0.01 -0.04 -0.02 -0.04 1.89 1.80 1mhiA12 ILE 10 HG12 -0.00 0.02 0.01 -0.04 1.49 1.47 1mhiA12 ILE 10 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 1mhiA12 ILE 10 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1mhiA12 ILE 10 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1mhiA12 CYS 11 H -0.02 0.22 0.19 -0.55 8.50 8.35 1mhiA12 CYS 11 HA -0.02 0.09 0.61 -0.75 4.58 4.51 1mhiA12 CYS 11 HB2 0.02 0.13 -0.17 -0.04 2.97 2.91 1mhiA12 CYS 11 HB3 -0.00 -0.05 -0.88 -0.04 2.97 1.99 1mhiA12 SER 12 H -0.20 0.14 0.07 -0.55 8.46 7.93 1mhiA12 SER 12 HA -0.25 0.27 0.76 -0.75 4.49 4.51 1mhiA12 SER 12 HB2 -0.62 0.13 -0.03 -0.04 3.95 3.39 1mhiA12 SER 12 HB3 -2.42 -0.07 0.01 -0.04 3.93 1.41 1mhiA12 LEU 13 H -0.31 0.24 0.17 -0.55 8.37 7.92 1mhiA12 LEU 13 HA -0.08 0.11 0.51 -0.75 4.35 4.14 1mhiA12 LEU 13 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 1mhiA12 LEU 13 HB3 -0.06 0.07 0.17 -0.04 1.64 1.78 1mhiA12 LEU 13 HG 0.02 -0.15 0.12 -0.04 1.64 1.59 1mhiA12 LEU 13 HD13 0.06 0.02 -0.22 -0.04 0.93 0.74 1mhiA12 LEU 13 HD23 0.03 0.03 0.04 -0.04 0.89 0.95 1mhiA12 TYR 14 H -0.48 0.09 -0.12 -0.55 8.29 7.23 1mhiA12 TYR 14 HA -0.01 0.09 0.39 -0.75 4.56 4.27 1mhiA12 TYR 14 HB2 -0.01 0.07 0.08 -0.04 3.06 3.16 1mhiA12 TYR 14 HB3 -0.01 0.04 0.11 -0.04 2.98 3.08 1mhiA12 TYR 14 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 1mhiA12 TYR 14 HE2 0.00 0.06 -0.01 -0.04 6.85 6.86 1mhiA12 GLN 15 H -0.20 0.39 -1.08 -0.55 8.47 7.03 1mhiA12 GLN 15 HA -0.02 0.19 0.71 -0.75 4.36 4.48 1mhiA12 GLN 15 HB2 -0.03 -0.09 0.08 -0.04 2.15 2.06 1mhiA12 GLN 15 HB3 0.06 0.03 0.18 -0.04 2.02 2.25 1mhiA12 GLN 15 HG2 0.26 -0.05 -0.51 -0.04 2.40 2.05 1mhiA12 GLN 15 HG3 0.14 0.01 -0.03 -0.04 2.39 2.47 1mhiA12 GLN 15 HE21 0.05 0.55 0.32 -0.04 6.97 7.85 1mhiA12 GLN 15 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.66 1mhiA12 LEU 16 H -0.04 0.32 -0.03 -0.55 8.37 8.07 1mhiA12 LEU 16 HA 0.19 0.15 0.89 -0.75 4.35 4.82 1mhiA12 LEU 16 HB2 -0.03 0.05 0.28 -0.04 1.64 1.90 1mhiA12 LEU 16 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1mhiA12 LEU 16 HG 0.09 -0.07 0.08 -0.04 1.64 1.70 1mhiA12 LEU 16 HD13 0.04 0.06 -0.16 -0.04 0.93 0.83 1mhiA12 LEU 16 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1mhiA12 GLU 17 H -0.03 0.35 0.22 -0.55 8.60 8.61 1mhiA12 GLU 17 HA -0.01 0.31 0.52 -0.75 4.29 4.35 1mhiA12 GLU 17 HB2 -0.02 0.08 0.05 -0.04 2.09 2.16 1mhiA12 GLU 17 HB3 -0.01 0.00 0.16 -0.04 1.99 2.11 1mhiA12 GLU 17 HG2 -0.08 0.08 -0.15 -0.04 2.34 2.15 1mhiA12 GLU 17 HG3 -0.02 0.06 -0.01 -0.04 2.34 2.33 1mhiA12 ASN 18 H -0.15 0.01 -0.60 -0.55 8.53 7.24 1mhiA12 ASN 18 HA -0.25 0.06 0.15 -0.75 4.76 3.97 1mhiA12 ASN 18 HB2 -0.24 0.07 -0.08 -0.04 2.88 2.59 1mhiA12 ASN 18 HB3 -0.39 -0.15 -0.65 -0.04 2.79 1.57 1mhiA12 ASN 18 HD21 -0.43 -0.01 -0.10 -0.04 7.03 6.44 1mhiA12 ASN 18 HD22 -0.54 0.02 -0.00 -0.04 7.74 7.17 1mhiA12 TYR 19 H -0.22 0.35 -0.88 -0.55 8.29 6.98 1mhiA12 TYR 19 HA -0.00 0.11 0.72 -0.75 4.56 4.64 1mhiA12 TYR 19 HB2 -0.01 0.08 0.10 -0.04 3.06 3.19 1mhiA12 TYR 19 HB3 -0.00 -0.07 0.07 -0.04 2.98 2.94 1mhiA12 TYR 19 HD2 -0.01 0.07 0.04 -0.04 7.15 7.21 1mhiA12 TYR 19 HE2 -0.00 0.15 -0.07 -0.04 6.85 6.89 1mhiA12 CYS 20 H 0.05 0.39 0.07 -0.55 8.50 8.47 1mhiA12 CYS 20 HA 0.04 0.06 0.62 -0.75 4.58 4.54 1mhiA12 CYS 20 HB2 0.06 -0.04 0.01 -0.04 2.97 2.95 1mhiA12 CYS 20 HB3 0.02 -0.13 -0.05 -0.04 2.97 2.77 1mhiA12 ASN 21 H 0.02 0.27 0.08 -0.55 8.53 8.35 1mhiA12 ASN 21 HA -0.00 0.17 0.58 -0.75 4.76 4.75 1mhiA12 ASN 21 HB2 0.00 -0.03 0.02 -0.04 2.88 2.84 1mhiA12 ASN 21 HB3 -0.01 0.08 -0.14 -0.04 2.79 2.68 1mhiA12 ASN 21 HD21 0.01 0.02 -0.24 -0.04 7.03 6.78 1mhiA12 ASN 21 HD22 0.03 0.00 0.06 -0.04 7.74 7.80