============================================================================= 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 5.352 -0.269 5.592 -99.200 -91.000 TYR 19 0.840 -3.438 -1.059 0.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjtA6 GLY 1 HA2 0.00 0.00 0.13 -0.51 4.01 3.64 1sjtA6 GLY 1 HA3 0.00 -0.08 0.12 -0.51 4.01 3.54 1sjtA6 ILE 2 H -0.02 0.04 0.05 -0.55 8.25 7.77 1sjtA6 ILE 2 HA -0.00 0.32 0.85 -0.75 4.18 4.59 1sjtA6 ILE 2 HB -0.08 -0.18 0.26 -0.04 1.89 1.84 1sjtA6 ILE 2 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.28 1sjtA6 ILE 2 HG13 -0.21 0.07 0.01 -0.04 1.21 1.04 1sjtA6 ILE 2 HG23 -0.22 0.03 -0.00 -0.04 0.93 0.69 1sjtA6 ILE 2 HD13 -0.15 0.06 -0.21 -0.04 0.88 0.54 1sjtA6 VAL 3 H -0.04 0.21 0.18 -0.55 8.24 8.04 1sjtA6 VAL 3 HA -0.00 0.09 0.47 -0.75 4.13 3.94 1sjtA6 VAL 3 HB -0.02 -0.01 0.21 -0.04 2.12 2.25 1sjtA6 VAL 3 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1sjtA6 VAL 3 HG23 -0.02 0.04 0.08 -0.04 0.95 1.01 1sjtA6 GLU 4 H -0.01 0.05 -0.16 -0.55 8.60 7.93 1sjtA6 GLU 4 HA 0.00 0.06 0.33 -0.75 4.29 3.93 1sjtA6 GLU 4 HB2 0.00 0.09 0.02 -0.04 2.09 2.16 1sjtA6 GLU 4 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 1sjtA6 GLU 4 HG2 -0.00 -0.31 -0.09 -0.04 2.34 1.90 1sjtA6 GLU 4 HG3 0.01 0.22 -0.45 -0.04 2.34 2.08 1sjtA6 GLN 5 H 0.01 0.07 -0.97 -0.55 8.47 7.04 1sjtA6 GLN 5 HA 0.01 0.17 0.72 -0.75 4.36 4.50 1sjtA6 GLN 5 HB2 0.03 0.05 -0.23 -0.04 2.15 1.96 1sjtA6 GLN 5 HB3 0.04 -0.05 -0.12 -0.04 2.02 1.84 1sjtA6 GLN 5 HG2 0.02 0.03 0.04 -0.04 2.40 2.44 1sjtA6 GLN 5 HG3 0.02 -0.03 -0.12 -0.04 2.39 2.21 1sjtA6 GLN 5 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1sjtA6 GLN 5 HE22 0.04 -0.08 0.01 -0.04 7.69 7.62 1sjtA6 CYS 6 H 0.03 0.59 0.14 -0.55 8.50 8.70 1sjtA6 CYS 6 HA 0.02 0.18 0.65 -0.75 4.58 4.68 1sjtA6 CYS 6 HB2 0.06 -0.10 -0.04 -0.04 2.97 2.85 1sjtA6 CYS 6 HB3 0.06 -0.03 -0.04 -0.04 2.97 2.92 1sjtA6 CYS 7 H 0.01 0.22 0.30 -0.55 8.50 8.49 1sjtA6 CYS 7 HA 0.01 0.10 0.59 -0.75 4.58 4.52 1sjtA6 CYS 7 HB2 0.00 -0.13 0.17 -0.04 2.97 2.96 1sjtA6 CYS 7 HB3 0.00 -0.03 0.13 -0.04 2.97 3.03 1sjtA6 THR 8 H 0.00 0.32 0.01 -0.55 8.28 8.07 1sjtA6 THR 8 HA 0.00 -0.01 0.34 -0.75 4.39 3.97 1sjtA6 THR 8 HB 0.00 0.12 -0.07 -0.04 4.32 4.34 1sjtA6 THR 8 HG23 0.00 -0.03 0.06 -0.04 1.22 1.21 1sjtA6 SER 9 H 0.01 0.08 -1.20 -0.55 8.46 6.80 1sjtA6 SER 9 HA 0.00 0.01 0.29 -0.75 4.49 4.03 1sjtA6 SER 9 HB2 0.00 -0.03 -0.37 -0.04 3.95 3.51 1sjtA6 SER 9 HB3 0.00 -0.09 0.13 -0.04 3.93 3.94 1sjtA6 ILE 10 H -0.00 -0.01 0.12 -0.55 8.25 7.81 1sjtA6 ILE 10 HA -0.01 0.11 0.63 -0.75 4.18 4.16 1sjtA6 ILE 10 HB -0.02 0.00 0.01 -0.04 1.89 1.84 1sjtA6 ILE 10 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.56 1sjtA6 ILE 10 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 1sjtA6 ILE 10 HG23 -0.03 -0.03 0.12 -0.04 0.93 0.95 1sjtA6 ILE 10 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.80 1sjtA6 CYS 11 H -0.04 0.11 0.18 -0.55 8.50 8.20 1sjtA6 CYS 11 HA -0.01 0.15 0.54 -0.75 4.58 4.50 1sjtA6 CYS 11 HB2 0.01 -0.18 0.07 -0.04 2.97 2.83 1sjtA6 CYS 11 HB3 0.03 0.19 -0.35 -0.04 2.97 2.80 1sjtA6 SER 12 H -0.06 0.21 0.10 -0.55 8.46 8.17 1sjtA6 SER 12 HA -0.40 0.12 0.67 -0.75 4.49 4.12 1sjtA6 SER 12 HB2 -0.35 -0.25 0.03 -0.04 3.95 3.34 1sjtA6 SER 12 HB3 -0.03 0.09 0.10 -0.04 3.93 4.04 1sjtA6 LEU 13 H -0.59 0.24 0.23 -0.55 8.37 7.71 1sjtA6 LEU 13 HA -0.28 0.14 0.43 -0.75 4.35 3.89 1sjtA6 LEU 13 HB2 -0.19 0.10 0.15 -0.04 1.64 1.66 1sjtA6 LEU 13 HB3 -0.29 -0.07 0.22 -0.04 1.64 1.46 1sjtA6 LEU 13 HG -0.09 0.05 0.01 -0.04 1.64 1.57 1sjtA6 LEU 13 HD13 -0.06 -0.03 -0.21 -0.04 0.93 0.59 1sjtA6 LEU 13 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.66 1sjtA6 TYR 14 H -0.90 0.15 0.03 -0.55 8.29 7.02 1sjtA6 TYR 14 HA -0.07 0.09 0.35 -0.75 4.56 4.18 1sjtA6 TYR 14 HB2 -0.04 0.08 -0.03 -0.04 3.06 3.03 1sjtA6 TYR 14 HB3 -0.03 0.05 0.11 -0.04 2.98 3.06 1sjtA6 TYR 14 HD2 -0.03 0.09 -0.05 -0.04 7.15 7.12 1sjtA6 TYR 14 HE2 -0.01 0.07 0.03 -0.04 6.85 6.89 1sjtA6 GLN 15 H -0.41 -0.08 -0.86 -0.55 8.47 6.57 1sjtA6 GLN 15 HA 0.07 0.07 0.43 -0.75 4.36 4.18 1sjtA6 GLN 15 HB2 0.13 -0.08 0.07 -0.04 2.15 2.23 1sjtA6 GLN 15 HB3 -0.13 0.24 0.16 -0.04 2.02 2.26 1sjtA6 GLN 15 HG2 0.12 0.02 -0.00 -0.04 2.40 2.50 1sjtA6 GLN 15 HG3 0.16 0.01 -0.06 -0.04 2.39 2.46 1sjtA6 GLN 15 HE21 0.11 -0.02 0.03 -0.04 6.97 7.05 1sjtA6 GLN 15 HE22 0.10 0.01 0.01 -0.04 7.69 7.76 1sjtA6 LEU 16 H -0.43 0.49 0.02 -0.55 8.37 7.91 1sjtA6 LEU 16 HA -3.39 0.05 0.54 -0.75 4.35 0.80 1sjtA6 LEU 16 HB2 -0.56 -0.04 0.10 -0.04 1.64 1.10 1sjtA6 LEU 16 HB3 -0.45 0.02 0.09 -0.04 1.64 1.26 1sjtA6 LEU 16 HG -0.28 0.09 0.19 -0.04 1.64 1.60 1sjtA6 LEU 16 HD13 -0.18 -0.02 -0.39 -0.04 0.93 0.31 1sjtA6 LEU 16 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1sjtA6 GLU 17 H -0.27 0.44 -0.43 -0.55 8.60 7.79 1sjtA6 GLU 17 HA -0.10 0.04 0.44 -0.75 4.29 3.92 1sjtA6 GLU 17 HB2 -0.03 0.18 0.13 -0.04 2.09 2.33 1sjtA6 GLU 17 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1sjtA6 GLU 17 HG2 -0.10 -0.02 -0.09 -0.04 2.34 2.09 1sjtA6 GLU 17 HG3 -0.09 0.04 -0.26 -0.04 2.34 1.99 1sjtA6 ASN 18 H -0.09 0.35 -0.28 -0.55 8.53 7.97 1sjtA6 ASN 18 HA 0.04 0.00 0.40 -0.75 4.76 4.45 1sjtA6 ASN 18 HB2 0.06 0.11 0.17 -0.04 2.88 3.19 1sjtA6 ASN 18 HB3 0.12 0.02 -0.05 -0.04 2.79 2.84 1sjtA6 ASN 18 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 1sjtA6 ASN 18 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.69 1sjtA6 TYR 19 H 0.02 0.15 -0.66 -0.55 8.29 7.25 1sjtA6 TYR 19 HA 0.01 -0.05 0.32 -0.75 4.56 4.08 1sjtA6 TYR 19 HB2 -0.00 0.25 0.10 -0.04 3.06 3.37 1sjtA6 TYR 19 HB3 -0.00 -0.11 0.04 -0.04 2.98 2.87 1sjtA6 TYR 19 HD2 -0.00 -0.03 0.03 -0.04 7.15 7.11 1sjtA6 TYR 19 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 1sjtA6 CYS 20 H 0.10 0.20 -0.85 -0.55 8.50 7.40 1sjtA6 CYS 20 HA 0.06 -0.04 0.28 -0.75 4.58 4.13 1sjtA6 CYS 20 HB2 0.04 0.19 0.12 -0.04 2.97 3.27 1sjtA6 CYS 20 HB3 0.04 -0.05 0.02 -0.04 2.97 2.93 1sjtA6 ASN 21 H 0.03 0.04 0.06 -0.55 8.53 8.12 1sjtA6 ASN 21 HA 0.02 0.14 0.30 -0.75 4.76 4.47 1sjtA6 ASN 21 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 1sjtA6 ASN 21 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 1sjtA6 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1sjtA6 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72