============================================================================= 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 -43.290 -63.208 -11.212 -99.200 -91.000 TYR 19 0.840 -34.021 -70.530 -7.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om1G1 GLY 1 HA2 0.07 0.07 0.15 -0.51 4.01 3.79 2om1G1 GLY 1 HA3 0.02 -0.05 0.20 -0.51 4.01 3.67 2om1G1 ILE 2 H -0.04 0.17 0.10 -0.55 8.25 7.92 2om1G1 ILE 2 HA -0.11 0.11 0.35 -0.75 4.18 3.77 2om1G1 ILE 2 HB -0.73 0.05 0.11 -0.04 1.89 1.29 2om1G1 ILE 2 HG12 -0.29 -0.01 -0.09 -0.04 1.49 1.06 2om1G1 ILE 2 HG13 -0.76 0.01 0.04 -0.04 1.21 0.47 2om1G1 ILE 2 HG23 -0.18 0.01 -0.01 -0.04 0.93 0.70 2om1G1 ILE 2 HD13 -0.61 0.01 -0.01 -0.04 0.88 0.24 2om1G1 VAL 3 H -0.06 0.08 -0.16 -0.55 8.24 7.56 2om1G1 VAL 3 HA -0.05 0.10 0.35 -0.75 4.13 3.78 2om1G1 VAL 3 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 2om1G1 VAL 3 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2om1G1 VAL 3 HG23 -0.04 0.00 0.00 -0.04 0.95 0.87 2om1G1 GLU 4 H -0.01 0.11 -0.23 -0.55 8.60 7.93 2om1G1 GLU 4 HA 0.00 0.03 0.36 -0.75 4.29 3.93 2om1G1 GLU 4 HB2 0.01 0.27 0.10 -0.04 2.09 2.44 2om1G1 GLU 4 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2om1G1 GLU 4 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2om1G1 GLU 4 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 2om1G1 GLN 5 H 0.02 0.56 -0.13 -0.55 8.47 8.38 2om1G1 GLN 5 HA 0.03 0.04 0.45 -0.75 4.36 4.13 2om1G1 GLN 5 HB2 0.08 -0.01 0.05 -0.04 2.15 2.22 2om1G1 GLN 5 HB3 0.10 0.03 0.07 -0.04 2.02 2.17 2om1G1 GLN 5 HG2 0.11 -0.01 -0.24 -0.04 2.40 2.21 2om1G1 GLN 5 HG3 0.06 -0.02 0.02 -0.04 2.39 2.41 2om1G1 GLN 5 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2om1G1 GLN 5 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 2om1G1 CYS 6 H -0.01 0.37 -0.28 -0.55 8.50 8.04 2om1G1 CYS 6 HA 0.02 0.30 0.89 -0.75 4.58 5.03 2om1G1 CYS 6 HB2 -0.05 0.15 0.06 -0.04 2.97 3.09 2om1G1 CYS 6 HB3 -0.01 -0.11 0.16 -0.04 2.97 2.97 2om1G1 CYS 7 H -0.00 0.33 -0.03 -0.55 8.50 8.25 2om1G1 CYS 7 HA -0.01 0.20 0.90 -0.75 4.58 4.92 2om1G1 CYS 7 HB2 -0.01 0.17 0.12 -0.04 2.97 3.20 2om1G1 CYS 7 HB3 -0.01 -0.06 0.16 -0.04 2.97 3.02 2om1G1 THR 8 H 0.00 0.07 -0.17 -0.55 8.28 7.64 2om1G1 THR 8 HA 0.00 0.18 0.86 -0.75 4.39 4.68 2om1G1 THR 8 HB 0.01 -0.01 0.07 -0.04 4.32 4.34 2om1G1 THR 8 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 2om1G1 SER 9 H 0.01 0.14 0.05 -0.55 8.46 8.12 2om1G1 SER 9 HA 0.01 0.18 0.88 -0.75 4.49 4.80 2om1G1 SER 9 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2om1G1 SER 9 HB3 0.01 -0.01 0.00 -0.04 3.93 3.90 2om1G1 ILE 10 H 0.01 0.09 0.07 -0.55 8.25 7.88 2om1G1 ILE 10 HA 0.01 0.15 0.28 -0.75 4.18 3.87 2om1G1 ILE 10 HB 0.02 -0.06 0.09 -0.04 1.89 1.89 2om1G1 ILE 10 HG12 0.01 0.05 -0.03 -0.04 1.49 1.48 2om1G1 ILE 10 HG13 0.01 -0.00 -0.01 -0.04 1.21 1.16 2om1G1 ILE 10 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.64 2om1G1 ILE 10 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2om1G1 CYS 11 H 0.02 0.23 0.24 -0.55 8.50 8.44 2om1G1 CYS 11 HA 0.05 0.05 0.73 -0.75 4.58 4.66 2om1G1 CYS 11 HB2 0.04 -0.00 0.14 -0.04 2.97 3.11 2om1G1 CYS 11 HB3 0.08 -0.04 -0.03 -0.04 2.97 2.94 2om1G1 SER 12 H 0.06 0.12 0.17 -0.55 8.46 8.27 2om1G1 SER 12 HA 0.05 0.16 0.52 -0.75 4.49 4.47 2om1G1 SER 12 HB2 0.08 -0.01 0.17 -0.04 3.95 4.16 2om1G1 SER 12 HB3 0.07 0.16 0.16 -0.04 3.93 4.27 2om1G1 LEU 13 H 0.06 0.20 0.16 -0.55 8.37 8.25 2om1G1 LEU 13 HA 0.05 0.13 0.49 -0.75 4.35 4.26 2om1G1 LEU 13 HB2 0.07 -0.03 0.11 -0.04 1.64 1.74 2om1G1 LEU 13 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 2om1G1 LEU 13 HG 0.04 -0.02 0.10 -0.04 1.64 1.72 2om1G1 LEU 13 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2om1G1 LEU 13 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 2om1G1 TYR 14 H 0.19 0.04 -0.20 -0.55 8.29 7.76 2om1G1 TYR 14 HA 0.01 0.14 0.47 -0.75 4.56 4.43 2om1G1 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.12 2om1G1 TYR 14 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 2om1G1 TYR 14 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.05 2om1G1 TYR 14 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2om1G1 GLN 15 H 0.12 0.01 -0.19 -0.55 8.47 7.87 2om1G1 GLN 15 HA -0.08 0.10 0.49 -0.75 4.36 4.12 2om1G1 GLN 15 HB2 0.08 0.01 0.12 -0.04 2.15 2.31 2om1G1 GLN 15 HB3 0.06 0.07 -0.01 -0.04 2.02 2.10 2om1G1 GLN 15 HG2 0.06 0.06 0.05 -0.04 2.40 2.53 2om1G1 GLN 15 HG3 0.14 -0.09 0.06 -0.04 2.39 2.45 2om1G1 GLN 15 HE21 0.05 0.06 0.02 -0.04 6.97 7.06 2om1G1 GLN 15 HE22 0.05 0.01 0.02 -0.04 7.69 7.73 2om1G1 LEU 16 H 0.06 0.52 -0.22 -0.55 8.37 8.19 2om1G1 LEU 16 HA 0.27 0.04 0.39 -0.75 4.35 4.30 2om1G1 LEU 16 HB2 0.06 0.03 0.10 -0.04 1.64 1.79 2om1G1 LEU 16 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.62 2om1G1 LEU 16 HG 0.06 0.12 -0.15 -0.04 1.64 1.63 2om1G1 LEU 16 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2om1G1 LEU 16 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2om1G1 GLU 17 H -0.03 0.33 -0.52 -0.55 8.60 7.82 2om1G1 GLU 17 HA -0.01 -0.02 0.40 -0.75 4.29 3.92 2om1G1 GLU 17 HB2 -0.06 0.11 0.17 -0.04 2.09 2.27 2om1G1 GLU 17 HB3 -0.20 0.12 0.07 -0.04 1.99 1.95 2om1G1 GLU 17 HG2 -0.06 -0.01 0.05 -0.04 2.34 2.27 2om1G1 GLU 17 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 2om1G1 ASN 18 H -0.13 0.36 -0.40 -0.55 8.53 7.81 2om1G1 ASN 18 HA -0.16 0.05 0.45 -0.75 4.76 4.35 2om1G1 ASN 18 HB2 -0.34 0.16 0.10 -0.04 2.88 2.75 2om1G1 ASN 18 HB3 -0.31 -0.04 0.07 -0.04 2.79 2.47 2om1G1 ASN 18 HD21 -0.18 -0.08 0.04 -0.04 7.03 6.77 2om1G1 ASN 18 HD22 -0.16 0.08 0.12 -0.04 7.74 7.74 2om1G1 TYR 19 H 0.04 0.46 -0.40 -0.55 8.29 7.84 2om1G1 TYR 19 HA -0.02 0.11 0.66 -0.75 4.56 4.56 2om1G1 TYR 19 HB2 -0.02 0.15 0.09 -0.04 3.06 3.24 2om1G1 TYR 19 HB3 -0.01 -0.08 0.12 -0.04 2.98 2.96 2om1G1 TYR 19 HD2 -0.02 0.05 0.05 -0.04 7.15 7.19 2om1G1 TYR 19 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 2om1G1 CYS 20 H 0.02 0.41 -0.25 -0.55 8.50 8.12 2om1G1 CYS 20 HA 0.04 0.01 0.52 -0.75 4.58 4.39 2om1G1 CYS 20 HB2 -0.01 0.12 0.07 -0.04 2.97 3.12 2om1G1 CYS 20 HB3 0.01 -0.12 0.06 -0.04 2.97 2.87 2om1G1 ASN 21 H 0.01 0.09 0.07 -0.55 8.53 8.16 2om1G1 ASN 21 HA 0.00 0.21 0.49 -0.75 4.76 4.71 2om1G1 ASN 21 HB2 0.01 -0.00 0.11 -0.04 2.88 2.95 2om1G1 ASN 21 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 2om1G1 ASN 21 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 2om1G1 ASN 21 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71