============================================================================= 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 3.707 -5.050 6.417 -99.200 -91.000 TYR 19 0.840 -3.941 -0.829 -0.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjtA12 GLY 1 HA2 0.00 -0.04 0.25 -0.51 4.01 3.72 1sjtA12 GLY 1 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69 1sjtA12 ILE 2 H -0.03 0.24 0.11 -0.55 8.25 8.03 1sjtA12 ILE 2 HA 0.01 0.16 0.56 -0.75 4.18 4.16 1sjtA12 ILE 2 HB -0.10 0.06 0.14 -0.04 1.89 1.95 1sjtA12 ILE 2 HG12 -0.19 -0.01 -0.04 -0.04 1.49 1.21 1sjtA12 ILE 2 HG13 -0.03 0.00 0.05 -0.04 1.21 1.19 1sjtA12 ILE 2 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1sjtA12 ILE 2 HD13 -0.47 0.03 0.00 -0.04 0.88 0.40 1sjtA12 VAL 3 H -0.01 0.20 0.06 -0.55 8.24 7.94 1sjtA12 VAL 3 HA 0.02 0.06 0.42 -0.75 4.13 3.88 1sjtA12 VAL 3 HB -0.00 0.04 0.14 -0.04 2.12 2.25 1sjtA12 VAL 3 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1sjtA12 VAL 3 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 1sjtA12 GLU 4 H 0.01 0.14 -0.48 -0.55 8.60 7.72 1sjtA12 GLU 4 HA 0.01 0.02 0.30 -0.75 4.29 3.87 1sjtA12 GLU 4 HB2 0.01 0.05 -0.05 -0.04 2.09 2.06 1sjtA12 GLU 4 HB3 0.01 0.05 -0.06 -0.04 1.99 1.95 1sjtA12 GLU 4 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1sjtA12 GLU 4 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1sjtA12 GLN 5 H 0.04 0.48 -0.83 -0.55 8.47 7.61 1sjtA12 GLN 5 HA 0.03 0.15 0.85 -0.75 4.36 4.64 1sjtA12 GLN 5 HB2 0.05 0.09 0.07 -0.04 2.15 2.32 1sjtA12 GLN 5 HB3 0.09 -0.01 0.01 -0.04 2.02 2.07 1sjtA12 GLN 5 HG2 0.05 -0.11 0.05 -0.04 2.40 2.35 1sjtA12 GLN 5 HG3 0.04 0.03 0.03 -0.04 2.39 2.44 1sjtA12 GLN 5 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1sjtA12 GLN 5 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 1sjtA12 CYS 6 H 0.07 0.32 0.18 -0.55 8.50 8.52 1sjtA12 CYS 6 HA 0.05 0.22 0.71 -0.75 4.58 4.81 1sjtA12 CYS 6 HB2 0.14 -0.06 0.03 -0.04 2.97 3.04 1sjtA12 CYS 6 HB3 0.10 0.02 -0.03 -0.04 2.97 3.02 1sjtA12 CYS 7 H 0.04 0.53 0.31 -0.55 8.50 8.83 1sjtA12 CYS 7 HA 0.02 0.16 0.70 -0.75 4.58 4.71 1sjtA12 CYS 7 HB2 0.02 -0.12 0.14 -0.04 2.97 2.97 1sjtA12 CYS 7 HB3 0.02 -0.00 0.01 -0.04 2.97 2.95 1sjtA12 THR 8 H 0.02 0.30 -0.07 -0.55 8.28 7.98 1sjtA12 THR 8 HA 0.01 0.06 0.42 -0.75 4.39 4.13 1sjtA12 THR 8 HB 0.02 0.23 -0.02 -0.04 4.32 4.50 1sjtA12 THR 8 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1sjtA12 SER 9 H 0.02 0.10 -0.92 -0.55 8.46 7.12 1sjtA12 SER 9 HA 0.01 0.10 0.44 -0.75 4.49 4.29 1sjtA12 SER 9 HB2 0.01 -0.19 0.12 -0.04 3.95 3.85 1sjtA12 SER 9 HB3 0.01 0.10 -0.01 -0.04 3.93 3.99 1sjtA12 ILE 10 H 0.01 0.11 0.13 -0.55 8.25 7.95 1sjtA12 ILE 10 HA 0.01 0.15 0.54 -0.75 4.18 4.13 1sjtA12 ILE 10 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1sjtA12 ILE 10 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1sjtA12 ILE 10 HG13 0.01 0.06 0.01 -0.04 1.21 1.24 1sjtA12 ILE 10 HG23 -0.00 0.03 0.09 -0.04 0.93 1.01 1sjtA12 ILE 10 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1sjtA12 CYS 11 H 0.02 -0.04 -0.41 -0.55 8.50 7.51 1sjtA12 CYS 11 HA 0.02 -0.01 0.26 -0.75 4.58 4.09 1sjtA12 CYS 11 HB2 0.02 -0.25 0.07 -0.04 2.97 2.77 1sjtA12 CYS 11 HB3 0.05 0.24 -0.36 -0.04 2.97 2.86 1sjtA12 SER 12 H 0.00 0.10 0.15 -0.55 8.46 8.16 1sjtA12 SER 12 HA -0.00 0.25 0.92 -0.75 4.49 4.90 1sjtA12 SER 12 HB2 0.01 0.10 0.05 -0.04 3.95 4.07 1sjtA12 SER 12 HB3 0.03 -0.17 0.13 -0.04 3.93 3.88 1sjtA12 LEU 13 H -0.00 0.24 0.18 -0.55 8.37 8.24 1sjtA12 LEU 13 HA -0.09 0.15 0.39 -0.75 4.35 4.04 1sjtA12 LEU 13 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 1sjtA12 LEU 13 HB3 0.00 -0.05 0.17 -0.04 1.64 1.72 1sjtA12 LEU 13 HG -0.03 0.05 -0.01 -0.04 1.64 1.61 1sjtA12 LEU 13 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.55 1sjtA12 LEU 13 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.77 1sjtA12 TYR 14 H 0.10 0.10 -0.13 -0.55 8.29 7.80 1sjtA12 TYR 14 HA -0.05 0.10 0.38 -0.75 4.56 4.23 1sjtA12 TYR 14 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 1sjtA12 TYR 14 HB3 -0.03 0.01 -0.00 -0.04 2.98 2.91 1sjtA12 TYR 14 HD2 -0.02 -0.00 -0.11 -0.04 7.15 6.98 1sjtA12 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1sjtA12 GLN 15 H 0.07 -0.01 -0.35 -0.55 8.47 7.64 1sjtA12 GLN 15 HA 0.08 0.07 0.40 -0.75 4.36 4.16 1sjtA12 GLN 15 HB2 -0.03 0.08 0.18 -0.04 2.15 2.34 1sjtA12 GLN 15 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1sjtA12 GLN 15 HG2 0.07 0.06 0.03 -0.04 2.40 2.52 1sjtA12 GLN 15 HG3 0.07 -0.13 0.06 -0.04 2.39 2.35 1sjtA12 GLN 15 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1sjtA12 GLN 15 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1sjtA12 LEU 16 H -0.25 0.64 -0.07 -0.55 8.37 8.14 1sjtA12 LEU 16 HA -2.63 0.08 0.52 -0.75 4.35 1.57 1sjtA12 LEU 16 HB2 -0.57 -0.02 0.05 -0.04 1.64 1.06 1sjtA12 LEU 16 HB3 -0.33 0.06 0.02 -0.04 1.64 1.34 1sjtA12 LEU 16 HG -0.20 0.01 0.07 -0.04 1.64 1.47 1sjtA12 LEU 16 HD13 -0.19 -0.02 -0.33 -0.04 0.93 0.35 1sjtA12 LEU 16 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1sjtA12 GLU 17 H -0.27 0.76 -0.16 -0.55 8.60 8.39 1sjtA12 GLU 17 HA -0.16 0.01 0.43 -0.75 4.29 3.82 1sjtA12 GLU 17 HB2 -0.20 -0.04 0.04 -0.04 2.09 1.85 1sjtA12 GLU 17 HB3 -0.36 0.07 0.17 -0.04 1.99 1.82 1sjtA12 GLU 17 HG2 -0.15 -0.03 0.10 -0.04 2.34 2.23 1sjtA12 GLU 17 HG3 -0.19 -0.05 0.00 -0.04 2.34 2.06 1sjtA12 ASN 18 H -0.17 0.42 -0.40 -0.55 8.53 7.83 1sjtA12 ASN 18 HA -0.03 -0.03 0.37 -0.75 4.76 4.32 1sjtA12 ASN 18 HB2 0.05 0.16 0.19 -0.04 2.88 3.23 1sjtA12 ASN 18 HB3 0.15 -0.00 -0.03 -0.04 2.79 2.87 1sjtA12 ASN 18 HD21 0.18 0.01 -0.02 -0.04 7.03 7.16 1sjtA12 ASN 18 HD22 0.18 -0.06 -0.01 -0.04 7.74 7.80 1sjtA12 TYR 19 H 0.03 0.29 -0.88 -0.55 8.29 7.19 1sjtA12 TYR 19 HA -0.01 -0.02 0.37 -0.75 4.56 4.14 1sjtA12 TYR 19 HB2 -0.02 0.20 0.12 -0.04 3.06 3.32 1sjtA12 TYR 19 HB3 -0.01 -0.11 0.12 -0.04 2.98 2.94 1sjtA12 TYR 19 HD2 -0.00 -0.06 -0.05 -0.04 7.15 6.99 1sjtA12 TYR 19 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1sjtA12 CYS 20 H 0.06 0.30 -0.78 -0.55 8.50 7.53 1sjtA12 CYS 20 HA 0.03 -0.03 0.28 -0.75 4.58 4.11 1sjtA12 CYS 20 HB2 -0.01 0.26 0.14 -0.04 2.97 3.32 1sjtA12 CYS 20 HB3 0.00 -0.11 0.05 -0.04 2.97 2.88 1sjtA12 ASN 21 H 0.01 0.03 0.05 -0.55 8.53 8.08 1sjtA12 ASN 21 HA 0.01 0.13 0.26 -0.75 4.76 4.40 1sjtA12 ASN 21 HB2 0.00 -0.03 0.12 -0.04 2.88 2.93 1sjtA12 ASN 21 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 1sjtA12 ASN 21 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1sjtA12 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71