============================================================================= 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 -19.540 -60.772 6.571 -99.200 -91.000 HIS 5 0.900 -23.476 -70.277 6.907 -99.200 -91.000 HIS 10 0.900 -30.722 -62.752 6.175 -99.200 -91.000 TYR 16 0.840 -41.930 -71.602 6.257 -99.200 -91.000 PHE 24 1.000 -37.543 -74.014 0.833 -99.200 -91.000 PHE 25 1.000 -35.992 -81.378 -3.910 -99.200 -91.000 TYR 26 0.840 -30.107 -73.265 0.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om1H1 PHE 1 HA 0.02 -0.03 0.23 -0.75 4.62 4.08 2om1H1 PHE 1 HB2 0.02 0.06 0.07 -0.04 3.15 3.25 2om1H1 PHE 1 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 2om1H1 PHE 1 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 2om1H1 PHE 1 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 2om1H1 PHE 1 HZ 0.03 0.05 -0.05 -0.04 7.32 7.31 2om1H1 VAL 2 H -0.70 0.16 0.06 -0.55 8.24 7.22 2om1H1 VAL 2 HA -0.15 0.13 0.44 -0.75 4.13 3.80 2om1H1 VAL 2 HB -0.09 -0.05 0.19 -0.04 2.12 2.13 2om1H1 VAL 2 HG13 -0.10 0.03 0.01 -0.04 0.97 0.87 2om1H1 VAL 2 HG23 -0.34 0.01 0.05 -0.04 0.95 0.63 2om1H1 ASN 3 H -0.20 0.52 -0.40 -0.55 8.53 7.90 2om1H1 ASN 3 HA -0.18 0.04 0.16 -0.75 4.76 4.03 2om1H1 ASN 3 HB2 0.13 0.02 0.02 -0.04 2.88 3.00 2om1H1 ASN 3 HB3 0.39 0.04 0.02 -0.04 2.79 3.20 2om1H1 ASN 3 HD21 0.08 0.06 0.03 -0.04 7.03 7.16 2om1H1 ASN 3 HD22 0.08 -0.01 -0.05 -0.04 7.74 7.71 2om1H1 GLN 4 H 0.00 0.19 -0.06 -0.55 8.47 8.06 2om1H1 GLN 4 HA 0.04 0.08 0.45 -0.75 4.36 4.18 2om1H1 GLN 4 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 2om1H1 GLN 4 HB3 0.06 0.03 0.01 -0.04 2.02 2.07 2om1H1 GLN 4 HG2 0.04 0.02 0.04 -0.04 2.40 2.45 2om1H1 GLN 4 HG3 0.04 -0.00 0.05 -0.04 2.39 2.43 2om1H1 GLN 4 HE21 0.02 0.02 0.01 -0.04 6.97 6.99 2om1H1 GLN 4 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2om1H1 HIS 5 H 0.08 0.11 -0.22 -0.55 8.41 7.83 2om1H1 HIS 5 HA 0.01 0.05 0.46 -0.75 4.63 4.39 2om1H1 HIS 5 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.25 2om1H1 HIS 5 HB3 -0.09 0.15 0.16 -0.04 3.20 3.38 2om1H1 HIS 5 HD2 -0.06 -0.00 -0.05 -0.04 6.97 6.81 2om1H1 HIS 5 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2om1H1 LEU 6 H -0.05 0.50 -0.07 -0.55 8.37 8.21 2om1H1 LEU 6 HA -0.14 0.05 0.46 -0.75 4.35 3.96 2om1H1 LEU 6 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2om1H1 LEU 6 HB3 0.07 -0.01 0.03 -0.04 1.64 1.69 2om1H1 LEU 6 HG -0.16 0.18 0.00 -0.04 1.64 1.63 2om1H1 LEU 6 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.74 2om1H1 LEU 6 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 2om1H1 CYS 7 H 0.02 0.72 0.01 -0.55 8.50 8.71 2om1H1 CYS 7 HA 0.09 0.01 0.48 -0.75 4.58 4.40 2om1H1 CYS 7 HB2 0.04 0.03 0.13 -0.04 2.97 3.13 2om1H1 CYS 7 HB3 0.05 0.07 0.19 -0.04 2.97 3.24 2om1H1 GLY 8 H 0.02 0.64 -0.12 -0.55 8.43 8.42 2om1H1 GLY 8 HA2 0.07 -0.03 0.39 -0.51 4.01 3.93 2om1H1 GLY 8 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 2om1H1 SER 9 H -0.16 0.43 -0.26 -0.55 8.46 7.93 2om1H1 SER 9 HA -0.22 0.01 0.49 -0.75 4.49 4.02 2om1H1 SER 9 HB2 -0.29 0.03 0.15 -0.04 3.95 3.80 2om1H1 SER 9 HB3 -0.24 0.20 0.18 -0.04 3.93 4.03 2om1H1 HIS 10 H 0.03 0.44 -0.12 -0.55 8.41 8.21 2om1H1 HIS 10 HA -0.05 0.03 0.55 -0.75 4.63 4.41 2om1H1 HIS 10 HB2 -0.03 0.14 0.22 -0.04 3.26 3.55 2om1H1 HIS 10 HB3 -0.02 -0.05 0.05 -0.04 3.20 3.14 2om1H1 HIS 10 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2om1H1 HIS 10 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 2om1H1 LEU 11 H 0.04 0.66 0.07 -0.55 8.37 8.59 2om1H1 LEU 11 HA 0.01 0.01 0.48 -0.75 4.35 4.09 2om1H1 LEU 11 HB2 0.03 0.08 0.18 -0.04 1.64 1.89 2om1H1 LEU 11 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 2om1H1 LEU 11 HG 0.05 0.05 -0.01 -0.04 1.64 1.69 2om1H1 LEU 11 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2om1H1 LEU 11 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2om1H1 VAL 12 H -0.16 0.60 -0.16 -0.55 8.24 7.97 2om1H1 VAL 12 HA -0.19 0.03 0.48 -0.75 4.13 3.70 2om1H1 VAL 12 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 2om1H1 VAL 12 HG13 -0.59 0.05 0.03 -0.04 0.97 0.42 2om1H1 VAL 12 HG23 -0.15 0.04 0.03 -0.04 0.95 0.83 2om1H1 GLU 13 H -0.07 0.36 -0.24 -0.55 8.60 8.09 2om1H1 GLU 13 HA 0.03 0.05 0.56 -0.75 4.29 4.17 2om1H1 GLU 13 HB2 -0.07 0.08 0.17 -0.04 2.09 2.22 2om1H1 GLU 13 HB3 -0.01 0.09 0.15 -0.04 1.99 2.18 2om1H1 GLU 13 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2om1H1 GLU 13 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.24 2om1H1 ALA 14 H -0.02 0.54 -0.09 -0.55 8.40 8.29 2om1H1 ALA 14 HA -0.01 0.02 0.48 -0.75 4.34 4.08 2om1H1 ALA 14 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2om1H1 LEU 15 H -0.19 0.58 -0.10 -0.55 8.37 8.12 2om1H1 LEU 15 HA -0.25 0.01 0.43 -0.75 4.35 3.79 2om1H1 LEU 15 HB2 -0.88 0.08 0.11 -0.04 1.64 0.91 2om1H1 LEU 15 HB3 -1.44 -0.02 -0.08 -0.04 1.64 0.05 2om1H1 LEU 15 HG -0.18 0.11 0.03 -0.04 1.64 1.56 2om1H1 LEU 15 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2om1H1 LEU 15 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 2om1H1 TYR 16 H -0.06 0.53 -0.23 -0.55 8.29 7.97 2om1H1 TYR 16 HA 0.22 0.01 0.44 -0.75 4.56 4.48 2om1H1 TYR 16 HB2 0.16 0.03 0.14 -0.04 3.06 3.34 2om1H1 TYR 16 HB3 0.01 0.14 0.17 -0.04 2.98 3.27 2om1H1 TYR 16 HD2 0.10 0.01 -0.03 -0.04 7.15 7.20 2om1H1 TYR 16 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2om1H1 LEU 17 H 0.02 0.39 -0.26 -0.55 8.37 7.98 2om1H1 LEU 17 HA -0.17 0.02 0.43 -0.75 4.35 3.87 2om1H1 LEU 17 HB2 -0.01 0.09 0.19 -0.04 1.64 1.87 2om1H1 LEU 17 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 2om1H1 LEU 17 HG 0.14 0.13 0.08 -0.04 1.64 1.96 2om1H1 LEU 17 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2om1H1 LEU 17 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2om1H1 VAL 18 H -0.08 0.55 -0.03 -0.55 8.24 8.14 2om1H1 VAL 18 HA -0.05 0.02 0.50 -0.75 4.13 3.85 2om1H1 VAL 18 HB -0.08 0.03 0.12 -0.04 2.12 2.15 2om1H1 VAL 18 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2om1H1 VAL 18 HG23 -0.04 0.01 0.04 -0.04 0.95 0.93 2om1H1 CYS 19 H -0.08 0.63 -0.12 -0.55 8.50 8.38 2om1H1 CYS 19 HA -0.00 0.05 0.44 -0.75 4.58 4.31 2om1H1 CYS 19 HB2 0.14 0.06 -0.00 -0.04 2.97 3.13 2om1H1 CYS 19 HB3 0.12 0.07 -0.01 -0.04 2.97 3.10 2om1H1 GLY 20 H -0.14 0.36 -0.23 -0.55 8.43 7.87 2om1H1 GLY 20 HA2 -0.20 0.09 0.32 -0.51 4.01 3.71 2om1H1 GLY 20 HA3 -0.08 -0.01 0.34 -0.51 4.01 3.75 2om1H1 GLU 21 H -0.04 0.13 0.21 -0.55 8.60 8.35 2om1H1 GLU 21 HA -0.01 0.07 0.36 -0.75 4.29 3.95 2om1H1 GLU 21 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 2om1H1 GLU 21 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 2om1H1 GLU 21 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2om1H1 GLU 21 HG3 -0.03 -0.03 0.10 -0.04 2.34 2.34 2om1H1 ARG 22 H 0.00 0.42 -0.22 -0.55 8.46 8.10 2om1H1 ARG 22 HA 0.02 -0.02 0.55 -0.75 4.34 4.13 2om1H1 ARG 22 HB2 0.04 0.28 0.17 -0.04 1.90 2.34 2om1H1 ARG 22 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 2om1H1 ARG 22 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 2om1H1 ARG 22 HG3 0.01 -0.08 0.07 -0.04 1.67 1.63 2om1H1 ARG 22 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 2om1H1 ARG 22 HD3 0.02 -0.08 0.03 -0.04 3.22 3.15 2om1H1 GLY 23 H 0.06 0.30 -0.39 -0.55 8.43 7.85 2om1H1 GLY 23 HA2 0.10 0.03 0.24 -0.51 4.01 3.87 2om1H1 GLY 23 HA3 -0.04 0.05 0.48 -0.51 4.01 3.99 2om1H1 PHE 24 H -0.33 0.27 0.15 -0.55 8.34 7.88 2om1H1 PHE 24 HA 0.05 0.09 0.56 -0.75 4.62 4.57 2om1H1 PHE 24 HB2 0.10 0.06 -0.02 -0.04 3.15 3.24 2om1H1 PHE 24 HB3 0.05 0.14 -0.27 -0.04 3.06 2.94 2om1H1 PHE 24 HD2 0.10 0.05 -0.50 -0.04 7.28 6.89 2om1H1 PHE 24 HE2 0.12 -0.02 -0.11 -0.04 7.38 7.32 2om1H1 PHE 24 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 2om1H1 PHE 25 H 0.40 0.17 0.13 -0.55 8.34 8.48 2om1H1 PHE 25 HA 0.02 0.13 0.80 -0.75 4.62 4.82 2om1H1 PHE 25 HB2 0.07 -0.01 0.10 -0.04 3.15 3.27 2om1H1 PHE 25 HB3 0.05 0.02 -0.12 -0.04 3.06 2.97 2om1H1 PHE 25 HD2 0.03 0.01 -0.01 -0.04 7.28 7.26 2om1H1 PHE 25 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2om1H1 PHE 25 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 2om1H1 TYR 26 H 0.28 0.24 0.08 -0.55 8.29 8.34 2om1H1 TYR 26 HA 0.22 0.16 0.79 -0.75 4.56 4.97 2om1H1 TYR 26 HB2 0.40 0.03 -0.04 -0.04 3.06 3.41 2om1H1 TYR 26 HB3 0.16 0.01 0.12 -0.04 2.98 3.22 2om1H1 TYR 26 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 2om1H1 TYR 26 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 2om1H1 THR 27 H -0.29 0.21 -0.10 -0.55 8.28 7.55 2om1H1 THR 27 HA -0.08 0.20 0.83 -0.75 4.39 4.59 2om1H1 THR 27 HB -0.07 0.06 0.01 -0.04 4.32 4.28 2om1H1 THR 27 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 2om1H1 PRO 28 HA -0.23 0.05 0.50 -0.51 4.44 4.26 2om1H1 PRO 28 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 2om1H1 PRO 28 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 2om1H1 PRO 28 HG2 0.02 0.04 0.03 -0.04 2.03 2.07 2om1H1 PRO 28 HG3 0.15 0.04 0.01 -0.04 2.03 2.19 2om1H1 PRO 28 HD2 -0.05 0.13 0.16 -0.04 3.68 3.89 2om1H1 PRO 28 HD3 -0.24 0.13 -0.11 -0.04 3.65 3.39 2om1H1 LYS 29 H -0.04 0.04 0.07 -0.55 8.42 7.93