============================================================================= 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 -40.292 -18.714 22.020 -99.200 -91.000 HIS 5 0.900 -33.704 -28.074 26.067 -99.200 -91.000 HIS 10 0.900 -28.980 -23.372 34.259 -99.200 -91.000 TYR 16 0.840 -28.517 -34.816 42.509 -99.200 -91.000 PHE 24 1.000 -35.479 -34.128 40.474 -99.200 -91.000 PHE 25 1.000 -43.539 -36.074 37.466 -99.200 -91.000 TYR 26 0.840 -38.307 -30.669 34.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om1R1 PHE 1 HA 0.02 0.05 0.17 -0.75 4.62 4.10 2om1R1 PHE 1 HB2 0.02 -0.12 -0.02 -0.04 3.15 3.00 2om1R1 PHE 1 HB3 0.02 -0.08 0.15 -0.04 3.06 3.10 2om1R1 PHE 1 HD2 0.01 -0.02 0.04 -0.04 7.28 7.26 2om1R1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2om1R1 PHE 1 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 2om1R1 VAL 2 H 0.21 0.15 0.12 -0.55 8.24 8.17 2om1R1 VAL 2 HA 0.14 0.09 0.36 -0.75 4.13 3.97 2om1R1 VAL 2 HB 0.09 -0.00 0.16 -0.04 2.12 2.33 2om1R1 VAL 2 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 2om1R1 VAL 2 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 2om1R1 ASN 3 H 0.14 0.10 -0.13 -0.55 8.53 8.09 2om1R1 ASN 3 HA 0.08 0.03 0.37 -0.75 4.76 4.49 2om1R1 ASN 3 HB2 0.12 0.01 0.05 -0.04 2.88 3.02 2om1R1 ASN 3 HB3 0.07 0.05 -0.06 -0.04 2.79 2.81 2om1R1 ASN 3 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 2om1R1 ASN 3 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2om1R1 GLN 4 H 0.15 0.32 -0.27 -0.55 8.47 8.12 2om1R1 GLN 4 HA 0.08 0.02 0.43 -0.75 4.36 4.13 2om1R1 GLN 4 HB2 0.08 0.24 0.11 -0.04 2.15 2.54 2om1R1 GLN 4 HB3 0.07 0.00 0.01 -0.04 2.02 2.06 2om1R1 GLN 4 HG2 0.06 0.06 0.02 -0.04 2.40 2.50 2om1R1 GLN 4 HG3 0.07 -0.03 0.01 -0.04 2.39 2.40 2om1R1 GLN 4 HE21 0.15 -0.03 -0.03 -0.04 6.97 7.02 2om1R1 GLN 4 HE22 0.10 0.03 -0.05 -0.04 7.69 7.72 2om1R1 HIS 5 H 0.19 0.40 -0.08 -0.55 8.41 8.37 2om1R1 HIS 5 HA 0.04 0.04 0.53 -0.75 4.63 4.49 2om1R1 HIS 5 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 2om1R1 HIS 5 HB3 0.04 0.09 0.19 -0.04 3.20 3.48 2om1R1 HIS 5 HD2 0.02 -0.02 -0.08 -0.04 6.97 6.85 2om1R1 HIS 5 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 2om1R1 LEU 6 H 0.10 0.61 -0.03 -0.55 8.37 8.50 2om1R1 LEU 6 HA -0.10 0.04 0.53 -0.75 4.35 4.07 2om1R1 LEU 6 HB2 0.07 0.08 0.11 -0.04 1.64 1.86 2om1R1 LEU 6 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 2om1R1 LEU 6 HG 0.10 0.22 0.02 -0.04 1.64 1.95 2om1R1 LEU 6 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.90 2om1R1 LEU 6 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.88 2om1R1 CYS 7 H 0.06 0.65 -0.02 -0.55 8.50 8.64 2om1R1 CYS 7 HA 0.09 -0.02 0.48 -0.75 4.58 4.37 2om1R1 CYS 7 HB2 0.04 0.05 0.15 -0.04 2.97 3.17 2om1R1 CYS 7 HB3 0.06 0.13 0.20 -0.04 2.97 3.31 2om1R1 GLY 8 H 0.02 0.62 -0.15 -0.55 8.43 8.37 2om1R1 GLY 8 HA2 0.04 -0.01 0.40 -0.51 4.01 3.92 2om1R1 GLY 8 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 2om1R1 SER 9 H -0.16 0.41 -0.27 -0.55 8.46 7.90 2om1R1 SER 9 HA -0.23 0.01 0.56 -0.75 4.49 4.08 2om1R1 SER 9 HB2 -0.26 0.01 0.14 -0.04 3.95 3.80 2om1R1 SER 9 HB3 -0.21 0.24 0.20 -0.04 3.93 4.11 2om1R1 HIS 10 H 0.01 0.42 -0.04 -0.55 8.41 8.25 2om1R1 HIS 10 HA -0.07 0.03 0.68 -0.75 4.63 4.52 2om1R1 HIS 10 HB2 -0.04 0.12 0.17 -0.04 3.26 3.46 2om1R1 HIS 10 HB3 -0.04 -0.05 0.02 -0.04 3.20 3.09 2om1R1 HIS 10 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.90 2om1R1 HIS 10 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 2om1R1 LEU 11 H 0.01 0.73 0.02 -0.55 8.37 8.58 2om1R1 LEU 11 HA -0.02 -0.01 0.51 -0.75 4.35 4.08 2om1R1 LEU 11 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 2om1R1 LEU 11 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 2om1R1 LEU 11 HG 0.04 0.10 0.00 -0.04 1.64 1.74 2om1R1 LEU 11 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.94 2om1R1 LEU 11 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2om1R1 VAL 12 H -0.24 0.58 -0.20 -0.55 8.24 7.83 2om1R1 VAL 12 HA -0.33 0.01 0.44 -0.75 4.13 3.49 2om1R1 VAL 12 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 2om1R1 VAL 12 HG13 -0.65 0.07 0.02 -0.04 0.97 0.37 2om1R1 VAL 12 HG23 -0.16 0.04 0.02 -0.04 0.95 0.81 2om1R1 GLU 13 H -0.11 0.41 -0.23 -0.55 8.60 8.12 2om1R1 GLU 13 HA -0.00 0.01 0.49 -0.75 4.29 4.04 2om1R1 GLU 13 HB2 -0.10 0.03 0.15 -0.04 2.09 2.14 2om1R1 GLU 13 HB3 -0.04 0.17 0.23 -0.04 1.99 2.30 2om1R1 GLU 13 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.20 2om1R1 GLU 13 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2om1R1 ALA 14 H -0.05 0.54 -0.11 -0.55 8.40 8.24 2om1R1 ALA 14 HA -0.01 0.00 0.42 -0.75 4.34 3.99 2om1R1 ALA 14 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 2om1R1 LEU 15 H -0.22 0.65 -0.08 -0.55 8.37 8.17 2om1R1 LEU 15 HA -0.21 0.00 0.48 -0.75 4.35 3.86 2om1R1 LEU 15 HB2 -1.06 0.07 0.09 -0.04 1.64 0.70 2om1R1 LEU 15 HB3 -1.21 -0.04 -0.09 -0.04 1.64 0.25 2om1R1 LEU 15 HG -0.20 0.08 0.03 -0.04 1.64 1.51 2om1R1 LEU 15 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.60 2om1R1 LEU 15 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2om1R1 TYR 16 H -0.13 0.63 -0.15 -0.55 8.29 8.09 2om1R1 TYR 16 HA 0.22 -0.00 0.45 -0.75 4.56 4.47 2om1R1 TYR 16 HB2 0.13 0.04 0.13 -0.04 3.06 3.32 2om1R1 TYR 16 HB3 0.00 0.14 0.18 -0.04 2.98 3.26 2om1R1 TYR 16 HD2 0.12 0.01 -0.04 -0.04 7.15 7.19 2om1R1 TYR 16 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 2om1R1 LEU 17 H 0.05 0.47 -0.22 -0.55 8.37 8.12 2om1R1 LEU 17 HA -0.08 0.01 0.43 -0.75 4.35 3.95 2om1R1 LEU 17 HB2 0.06 0.00 0.12 -0.04 1.64 1.77 2om1R1 LEU 17 HB3 -0.00 0.12 0.22 -0.04 1.64 1.93 2om1R1 LEU 17 HG -0.01 0.02 -0.24 -0.04 1.64 1.36 2om1R1 LEU 17 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2om1R1 LEU 17 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2om1R1 VAL 18 H -0.05 0.59 0.03 -0.55 8.24 8.25 2om1R1 VAL 18 HA -0.03 0.04 0.40 -0.75 4.13 3.79 2om1R1 VAL 18 HB -0.03 -0.01 0.11 -0.04 2.12 2.14 2om1R1 VAL 18 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.87 2om1R1 VAL 18 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.91 2om1R1 CYS 19 H -0.05 0.54 -0.21 -0.55 8.50 8.22 2om1R1 CYS 19 HA 0.01 0.04 0.45 -0.75 4.58 4.32 2om1R1 CYS 19 HB2 0.15 0.11 -0.00 -0.04 2.97 3.19 2om1R1 CYS 19 HB3 0.14 0.10 -0.03 -0.04 2.97 3.14 2om1R1 GLY 20 H -0.11 0.34 -0.21 -0.55 8.43 7.90 2om1R1 GLY 20 HA2 -0.16 0.10 0.33 -0.51 4.01 3.77 2om1R1 GLY 20 HA3 -0.06 -0.03 0.40 -0.51 4.01 3.81 2om1R1 GLU 21 H -0.03 0.12 0.22 -0.55 8.60 8.36 2om1R1 GLU 21 HA -0.01 0.06 0.37 -0.75 4.29 3.94 2om1R1 GLU 21 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 2om1R1 GLU 21 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 2om1R1 GLU 21 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 2om1R1 GLU 21 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.35 2om1R1 ARG 22 H 0.01 0.34 -0.20 -0.55 8.46 8.05 2om1R1 ARG 22 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 2om1R1 ARG 22 HB2 0.04 0.27 0.13 -0.04 1.90 2.30 2om1R1 ARG 22 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 2om1R1 ARG 22 HG2 0.02 -0.07 0.05 -0.04 1.67 1.63 2om1R1 ARG 22 HG3 0.01 -0.08 0.08 -0.04 1.67 1.64 2om1R1 ARG 22 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 2om1R1 ARG 22 HD3 0.02 -0.09 0.04 -0.04 3.22 3.15 2om1R1 GLY 23 H 0.05 0.37 -0.46 -0.55 8.43 7.85 2om1R1 GLY 23 HA2 0.15 0.04 0.22 -0.51 4.01 3.92 2om1R1 GLY 23 HA3 0.01 0.02 0.45 -0.51 4.01 3.98 2om1R1 PHE 24 H -0.25 0.25 0.18 -0.55 8.34 7.98 2om1R1 PHE 24 HA 0.10 0.14 0.68 -0.75 4.62 4.79 2om1R1 PHE 24 HB2 0.10 -0.02 -0.04 -0.04 3.15 3.16 2om1R1 PHE 24 HB3 0.07 0.15 -0.45 -0.04 3.06 2.79 2om1R1 PHE 24 HD2 0.08 0.02 -0.52 -0.04 7.28 6.82 2om1R1 PHE 24 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.33 2om1R1 PHE 24 HZ 0.03 0.00 -0.04 -0.04 7.32 7.28 2om1R1 PHE 25 H 0.43 0.25 0.14 -0.55 8.34 8.60 2om1R1 PHE 25 HA 0.05 0.15 0.90 -0.75 4.62 4.97 2om1R1 PHE 25 HB2 0.04 0.03 -0.02 -0.04 3.15 3.16 2om1R1 PHE 25 HB3 0.08 -0.00 0.13 -0.04 3.06 3.23 2om1R1 PHE 25 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 2om1R1 PHE 25 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 2om1R1 PHE 25 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2om1R1 TYR 26 H -0.20 0.22 0.10 -0.55 8.29 7.86 2om1R1 TYR 26 HA -0.13 0.22 1.01 -0.75 4.56 4.91 2om1R1 TYR 26 HB2 0.27 0.01 -0.08 -0.04 3.06 3.22 2om1R1 TYR 26 HB3 0.01 -0.01 0.08 -0.04 2.98 3.01 2om1R1 TYR 26 HD2 -0.04 -0.01 -0.13 -0.04 7.15 6.94 2om1R1 TYR 26 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 2om1R1 THR 27 H -0.64 0.29 0.09 -0.55 8.28 7.47 2om1R1 THR 27 HA -0.41 0.22 0.53 -0.75 4.39 3.98 2om1R1 THR 27 HB -0.28 0.05 0.00 -0.04 4.32 4.05 2om1R1 THR 27 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 2om1R1 PRO 28 HA -0.20 0.17 0.62 -0.51 4.44 4.52 2om1R1 PRO 28 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 2om1R1 PRO 28 HB3 0.09 0.02 0.06 -0.04 2.02 2.15 2om1R1 PRO 28 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2om1R1 PRO 28 HG3 0.04 0.04 0.03 -0.04 2.03 2.11 2om1R1 PRO 28 HD2 -0.10 0.08 0.20 -0.04 3.68 3.83 2om1R1 PRO 28 HD3 -0.04 0.16 0.06 -0.04 3.65 3.79 2om1R1 LYS 29 H -0.09 -0.00 -0.27 -0.55 8.42 7.51 2om1R1 LYS 29 HA -0.02 -0.06 0.29 -0.75 4.32 3.77 2om1R1 LYS 29 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 2om1R1 LYS 29 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 2om1R1 LYS 29 HG2 0.00 0.03 -0.24 -0.04 1.46 1.21 2om1R1 LYS 29 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.39 2om1R1 LYS 29 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 2om1R1 LYS 29 HD3 0.03 0.01 -0.05 -0.04 1.68 1.64 2om1R1 LYS 29 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2om1R1 LYS 29 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2om1R1 THR 30 H -0.02 0.11 0.10 -0.55 8.28 7.93 2om1R1 THR 30 HA -0.01 0.01 -0.01 -0.75 4.39 3.63 2om1R1 THR 30 HB -0.01 0.16 0.36 -0.04 4.32 4.79 2om1R1 THR 30 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21