============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 16.099 69.421 23.484 -99.200 -91.000 HIS 5 0.900 12.749 59.884 21.568 -99.200 -91.000 HIS 10 0.900 12.012 66.080 13.224 -99.200 -91.000 TYR 16 0.840 6.718 55.988 4.663 -99.200 -91.000 PHE 24 1.000 12.692 53.270 7.285 -99.200 -91.000 PHE 25 1.000 16.533 45.264 8.976 -99.200 -91.000 TYR 26 0.840 16.284 54.672 13.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om0B1 PHE 1 HA 0.02 -0.01 0.22 -0.75 4.62 4.09 2om0B1 PHE 1 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 2om0B1 PHE 1 HB3 0.01 0.02 0.04 -0.04 3.06 3.09 2om0B1 PHE 1 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 2om0B1 PHE 1 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 2om0B1 PHE 1 HZ 0.03 0.06 -0.04 -0.04 7.32 7.32 2om0B1 VAL 2 H -2.03 0.14 0.07 -0.55 8.24 5.86 2om0B1 VAL 2 HA -0.21 0.16 -0.28 -0.75 4.13 3.04 2om0B1 VAL 2 HB -0.15 -0.07 0.21 -0.04 2.12 2.07 2om0B1 VAL 2 HG13 -0.13 0.03 0.02 -0.04 0.97 0.85 2om0B1 VAL 2 HG23 -0.48 0.01 0.04 -0.04 0.95 0.48 2om0B1 ASN 3 H -0.20 0.56 0.30 -0.55 8.53 8.65 2om0B1 ASN 3 HA -0.17 -0.01 -0.07 -0.75 4.76 3.76 2om0B1 ASN 3 HB2 0.18 0.02 0.06 -0.04 2.88 3.09 2om0B1 ASN 3 HB3 0.52 0.01 -0.01 -0.04 2.79 3.27 2om0B1 ASN 3 HD21 0.19 0.05 0.01 -0.04 7.03 7.24 2om0B1 ASN 3 HD22 0.50 -0.03 -0.04 -0.04 7.74 8.14 2om0B1 GLN 4 H 0.00 0.18 0.04 -0.55 8.47 8.14 2om0B1 GLN 4 HA 0.04 0.09 0.67 -0.75 4.36 4.41 2om0B1 GLN 4 HB2 0.03 -0.00 0.09 -0.04 2.15 2.23 2om0B1 GLN 4 HB3 0.05 0.05 -0.03 -0.04 2.02 2.05 2om0B1 GLN 4 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 2om0B1 GLN 4 HG3 0.03 -0.01 0.06 -0.04 2.39 2.43 2om0B1 GLN 4 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2om0B1 GLN 4 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2om0B1 HIS 5 H 0.07 0.23 -0.09 -0.55 8.41 8.07 2om0B1 HIS 5 HA 0.01 0.06 0.52 -0.75 4.63 4.47 2om0B1 HIS 5 HB2 -0.03 -0.02 0.11 -0.04 3.26 3.28 2om0B1 HIS 5 HB3 -0.09 0.18 0.21 -0.04 3.20 3.46 2om0B1 HIS 5 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.79 2om0B1 HIS 5 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2om0B1 LEU 6 H -0.02 0.34 -0.10 -0.55 8.37 8.04 2om0B1 LEU 6 HA -0.09 0.05 0.45 -0.75 4.35 4.01 2om0B1 LEU 6 HB2 0.03 0.05 0.05 -0.04 1.64 1.72 2om0B1 LEU 6 HB3 0.10 0.01 0.00 -0.04 1.64 1.71 2om0B1 LEU 6 HG -0.12 0.08 -0.07 -0.04 1.64 1.48 2om0B1 LEU 6 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 2om0B1 LEU 6 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 2om0B1 CYS 7 H 0.03 0.69 -0.02 -0.55 8.50 8.65 2om0B1 CYS 7 HA 0.08 0.01 0.52 -0.75 4.58 4.43 2om0B1 CYS 7 HB2 0.04 0.01 0.15 -0.04 2.97 3.14 2om0B1 CYS 7 HB3 0.04 0.04 0.23 -0.04 2.97 3.25 2om0B1 GLY 8 H 0.01 0.65 -0.18 -0.55 8.43 8.37 2om0B1 GLY 8 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 2om0B1 GLY 8 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 2om0B1 SER 9 H -0.14 0.41 -0.25 -0.55 8.46 7.92 2om0B1 SER 9 HA -0.21 0.02 0.46 -0.75 4.49 4.00 2om0B1 SER 9 HB2 -0.28 0.01 0.12 -0.04 3.95 3.76 2om0B1 SER 9 HB3 -0.21 0.13 0.19 -0.04 3.93 4.00 2om0B1 HIS 10 H 0.04 0.45 -0.07 -0.55 8.41 8.28 2om0B1 HIS 10 HA -0.05 0.02 0.55 -0.75 4.63 4.39 2om0B1 HIS 10 HB2 -0.03 0.14 0.19 -0.04 3.26 3.52 2om0B1 HIS 10 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.13 2om0B1 HIS 10 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 2om0B1 HIS 10 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 2om0B1 LEU 11 H 0.03 0.62 -0.08 -0.55 8.37 8.40 2om0B1 LEU 11 HA 0.00 0.00 0.43 -0.75 4.35 4.03 2om0B1 LEU 11 HB2 0.02 0.10 0.18 -0.04 1.64 1.91 2om0B1 LEU 11 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 2om0B1 LEU 11 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 2om0B1 LEU 11 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 2om0B1 LEU 11 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2om0B1 VAL 12 H -0.19 0.61 -0.06 -0.55 8.24 8.05 2om0B1 VAL 12 HA -0.23 0.02 0.52 -0.75 4.13 3.68 2om0B1 VAL 12 HB 0.03 -0.04 0.05 -0.04 2.12 2.12 2om0B1 VAL 12 HG13 -0.67 0.07 0.05 -0.04 0.97 0.37 2om0B1 VAL 12 HG23 -0.14 0.05 0.02 -0.04 0.95 0.83 2om0B1 GLU 13 H -0.09 0.41 -0.26 -0.55 8.60 8.12 2om0B1 GLU 13 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2om0B1 GLU 13 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 2om0B1 GLU 13 HB3 -0.05 0.19 0.24 -0.04 1.99 2.33 2om0B1 GLU 13 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.11 2om0B1 GLU 13 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 2om0B1 ALA 14 H -0.03 0.54 -0.10 -0.55 8.40 8.27 2om0B1 ALA 14 HA -0.00 0.01 0.42 -0.75 4.34 4.02 2om0B1 ALA 14 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2om0B1 LEU 15 H -0.18 0.68 -0.02 -0.55 8.37 8.31 2om0B1 LEU 15 HA -0.22 0.00 0.46 -0.75 4.35 3.84 2om0B1 LEU 15 HB2 -0.77 0.10 0.15 -0.04 1.64 1.08 2om0B1 LEU 15 HB3 -1.32 -0.03 -0.08 -0.04 1.64 0.16 2om0B1 LEU 15 HG -0.17 0.09 0.03 -0.04 1.64 1.55 2om0B1 LEU 15 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 2om0B1 LEU 15 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.73 2om0B1 TYR 16 H -0.12 0.61 -0.22 -0.55 8.29 8.01 2om0B1 TYR 16 HA 0.17 0.01 0.41 -0.75 4.56 4.39 2om0B1 TYR 16 HB2 0.16 0.05 0.13 -0.04 3.06 3.35 2om0B1 TYR 16 HB3 0.01 0.13 0.18 -0.04 2.98 3.26 2om0B1 TYR 16 HD2 0.12 0.01 -0.04 -0.04 7.15 7.21 2om0B1 TYR 16 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 2om0B1 LEU 17 H 0.05 0.42 -0.17 -0.55 8.37 8.12 2om0B1 LEU 17 HA -0.13 0.00 0.41 -0.75 4.35 3.87 2om0B1 LEU 17 HB2 0.00 0.00 0.15 -0.04 1.64 1.75 2om0B1 LEU 17 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 2om0B1 LEU 17 HG 0.16 0.12 0.10 -0.04 1.64 1.98 2om0B1 LEU 17 HD13 0.04 -0.03 0.00 -0.04 0.93 0.91 2om0B1 LEU 17 HD23 0.10 -0.02 -0.00 -0.04 0.89 0.92 2om0B1 VAL 18 H -0.07 0.57 -0.08 -0.55 8.24 8.10 2om0B1 VAL 18 HA -0.04 0.02 0.53 -0.75 4.13 3.88 2om0B1 VAL 18 HB -0.08 0.03 0.16 -0.04 2.12 2.19 2om0B1 VAL 18 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 2om0B1 VAL 18 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 2om0B1 CYS 19 H -0.09 0.68 -0.09 -0.55 8.50 8.45 2om0B1 CYS 19 HA -0.00 0.02 0.28 -0.75 4.58 4.12 2om0B1 CYS 19 HB2 0.13 0.04 0.01 -0.04 2.97 3.10 2om0B1 CYS 19 HB3 0.12 0.11 -0.03 -0.04 2.97 3.13 2om0B1 GLY 20 H -0.18 0.47 0.01 -0.55 8.43 8.18 2om0B1 GLY 20 HA2 -0.20 0.05 0.32 -0.51 4.01 3.67 2om0B1 GLY 20 HA3 -0.08 0.01 0.40 -0.51 4.01 3.83 2om0B1 GLU 21 H -0.04 0.13 0.22 -0.55 8.60 8.37 2om0B1 GLU 21 HA -0.02 0.09 0.44 -0.75 4.29 4.04 2om0B1 GLU 21 HB2 -0.01 0.01 0.10 -0.04 2.09 2.16 2om0B1 GLU 21 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 2om0B1 GLU 21 HG2 -0.02 -0.02 0.15 -0.04 2.34 2.41 2om0B1 GLU 21 HG3 -0.01 0.06 -0.09 -0.04 2.34 2.26 2om0B1 ARG 22 H -0.01 0.35 -0.13 -0.55 8.46 8.12 2om0B1 ARG 22 HA 0.01 -0.03 0.43 -0.75 4.34 4.01 2om0B1 ARG 22 HB2 0.04 0.15 0.12 -0.04 1.90 2.16 2om0B1 ARG 22 HB3 0.04 -0.04 0.04 -0.04 1.80 1.79 2om0B1 ARG 22 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 2om0B1 ARG 22 HG3 0.00 -0.07 0.13 -0.04 1.67 1.69 2om0B1 ARG 22 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 2om0B1 ARG 22 HD3 0.01 0.15 0.12 -0.04 3.22 3.46 2om0B1 GLY 23 H 0.04 0.19 -0.54 -0.55 8.43 7.57 2om0B1 GLY 23 HA2 0.08 0.03 0.23 -0.51 4.01 3.84 2om0B1 GLY 23 HA3 -0.03 0.08 0.51 -0.51 4.01 4.06 2om0B1 PHE 24 H -0.26 0.26 0.15 -0.55 8.34 7.94 2om0B1 PHE 24 HA 0.06 0.08 0.56 -0.75 4.62 4.57 2om0B1 PHE 24 HB2 0.10 0.04 0.01 -0.04 3.15 3.26 2om0B1 PHE 24 HB3 0.05 0.16 -0.38 -0.04 3.06 2.84 2om0B1 PHE 24 HD2 0.10 0.05 -0.44 -0.04 7.28 6.94 2om0B1 PHE 24 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.35 2om0B1 PHE 24 HZ 0.03 0.01 -0.03 -0.04 7.32 7.30 2om0B1 PHE 25 H 0.37 0.20 0.14 -0.55 8.34 8.50 2om0B1 PHE 25 HA 0.03 0.13 0.76 -0.75 4.62 4.79 2om0B1 PHE 25 HB2 0.07 -0.00 0.11 -0.04 3.15 3.29 2om0B1 PHE 25 HB3 0.06 -0.01 -0.15 -0.04 3.06 2.92 2om0B1 PHE 25 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2om0B1 PHE 25 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 2om0B1 PHE 25 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2om0B1 TYR 26 H 0.28 0.25 0.06 -0.55 8.29 8.34 2om0B1 TYR 26 HA 0.23 0.16 0.82 -0.75 4.56 5.02 2om0B1 TYR 26 HB2 0.41 0.03 -0.08 -0.04 3.06 3.38 2om0B1 TYR 26 HB3 0.16 -0.00 0.11 -0.04 2.98 3.21 2om0B1 TYR 26 HD2 0.11 0.01 -0.07 -0.04 7.15 7.16 2om0B1 TYR 26 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2om0B1 THR 27 H -0.24 0.27 -0.04 -0.55 8.28 7.72 2om0B1 THR 27 HA -0.04 0.21 0.90 -0.75 4.39 4.71 2om0B1 THR 27 HB -0.08 0.05 0.14 -0.04 4.32 4.39 2om0B1 THR 27 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 2om0B1 PRO 28 HA -0.28 0.10 0.28 -0.51 4.44 4.03 2om0B1 PRO 28 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2om0B1 PRO 28 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2om0B1 PRO 28 HG2 0.08 0.04 0.03 -0.04 2.03 2.14 2om0B1 PRO 28 HG3 0.17 0.04 -0.01 -0.04 2.03 2.19 2om0B1 PRO 28 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 2om0B1 PRO 28 HD3 -0.04 0.28 0.07 -0.04 3.65 3.91 2om0B1 LYS 29 H -0.07 0.00 -0.57 -0.55 8.42 7.23