============================================================================= 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 14.787 80.113 26.368 -99.200 -91.000 HIS 5 0.900 6.358 75.409 19.714 -99.200 -91.000 HIS 10 0.900 9.359 65.549 17.785 -99.200 -91.000 TYR 16 0.840 -3.575 60.155 18.137 -99.200 -91.000 PHE 24 1.000 -2.872 63.695 24.327 -99.200 -91.000 PHE 25 1.000 -5.207 68.918 31.510 -99.200 -91.000 TYR 26 0.840 1.520 69.342 26.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om0J1 PHE 1 HA 0.02 0.06 0.15 -0.75 4.62 4.09 2om0J1 PHE 1 HB2 0.02 -0.19 0.17 -0.04 3.15 3.11 2om0J1 PHE 1 HB3 0.01 0.07 0.13 -0.04 3.06 3.23 2om0J1 PHE 1 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 2om0J1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2om0J1 PHE 1 HZ 0.01 0.04 0.02 -0.04 7.32 7.34 2om0J1 VAL 2 H 0.25 0.15 0.12 -0.55 8.24 8.21 2om0J1 VAL 2 HA 0.16 0.10 0.39 -0.75 4.13 4.03 2om0J1 VAL 2 HB 0.11 0.01 0.16 -0.04 2.12 2.35 2om0J1 VAL 2 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 2om0J1 VAL 2 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 2om0J1 ASN 3 H 0.13 0.13 -0.01 -0.55 8.53 8.23 2om0J1 ASN 3 HA 0.07 0.10 0.59 -0.75 4.76 4.77 2om0J1 ASN 3 HB2 0.03 0.04 0.11 -0.04 2.88 3.02 2om0J1 ASN 3 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 2om0J1 ASN 3 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 2om0J1 ASN 3 HD22 0.06 0.00 0.04 -0.04 7.74 7.80 2om0J1 GLN 4 H 0.01 0.19 -0.23 -0.55 8.47 7.89 2om0J1 GLN 4 HA 0.01 0.04 0.58 -0.75 4.36 4.24 2om0J1 GLN 4 HB2 -0.02 0.19 0.05 -0.04 2.15 2.32 2om0J1 GLN 4 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2om0J1 GLN 4 HG2 -0.05 -0.05 -0.00 -0.04 2.40 2.25 2om0J1 GLN 4 HG3 -0.14 0.03 0.02 -0.04 2.39 2.26 2om0J1 GLN 4 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 2om0J1 GLN 4 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.58 2om0J1 HIS 5 H 0.16 0.43 -0.14 -0.55 8.41 8.32 2om0J1 HIS 5 HA 0.05 0.03 0.46 -0.75 4.63 4.42 2om0J1 HIS 5 HB2 0.05 0.05 0.09 -0.04 3.26 3.42 2om0J1 HIS 5 HB3 0.05 0.05 0.20 -0.04 3.20 3.45 2om0J1 HIS 5 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.85 2om0J1 HIS 5 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2om0J1 LEU 6 H 0.09 0.62 -0.03 -0.55 8.37 8.51 2om0J1 LEU 6 HA -0.07 0.05 0.53 -0.75 4.35 4.11 2om0J1 LEU 6 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 2om0J1 LEU 6 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 2om0J1 LEU 6 HG 0.11 0.25 0.06 -0.04 1.64 2.02 2om0J1 LEU 6 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 2om0J1 LEU 6 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.91 2om0J1 CYS 7 H 0.03 0.55 -0.11 -0.55 8.50 8.42 2om0J1 CYS 7 HA 0.04 0.01 0.42 -0.75 4.58 4.29 2om0J1 CYS 7 HB2 -0.00 0.02 0.14 -0.04 2.97 3.08 2om0J1 CYS 7 HB3 0.02 0.09 0.23 -0.04 2.97 3.26 2om0J1 GLY 8 H 0.01 0.60 -0.17 -0.55 8.43 8.33 2om0J1 GLY 8 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 2om0J1 GLY 8 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 2om0J1 SER 9 H -0.12 0.38 -0.40 -0.55 8.46 7.78 2om0J1 SER 9 HA -0.19 0.01 0.44 -0.75 4.49 3.99 2om0J1 SER 9 HB2 -0.24 0.02 0.14 -0.04 3.95 3.83 2om0J1 SER 9 HB3 -0.13 0.23 0.22 -0.04 3.93 4.20 2om0J1 HIS 10 H 0.08 0.41 -0.08 -0.55 8.41 8.28 2om0J1 HIS 10 HA -0.06 0.04 0.68 -0.75 4.63 4.53 2om0J1 HIS 10 HB2 -0.04 0.14 0.18 -0.04 3.26 3.50 2om0J1 HIS 10 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.10 2om0J1 HIS 10 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.91 2om0J1 HIS 10 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 2om0J1 LEU 11 H 0.01 0.62 -0.01 -0.55 8.37 8.44 2om0J1 LEU 11 HA -0.02 0.01 0.45 -0.75 4.35 4.04 2om0J1 LEU 11 HB2 -0.03 0.12 0.15 -0.04 1.64 1.83 2om0J1 LEU 11 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.54 2om0J1 LEU 11 HG 0.03 0.11 -0.05 -0.04 1.64 1.69 2om0J1 LEU 11 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 2om0J1 LEU 11 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2om0J1 VAL 12 H -0.21 0.53 -0.20 -0.55 8.24 7.81 2om0J1 VAL 12 HA -0.35 0.02 0.43 -0.75 4.13 3.48 2om0J1 VAL 12 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 2om0J1 VAL 12 HG13 -0.70 0.04 0.01 -0.04 0.97 0.29 2om0J1 VAL 12 HG23 -0.15 0.04 0.01 -0.04 0.95 0.82 2om0J1 GLU 13 H -0.12 0.39 -0.16 -0.55 8.60 8.16 2om0J1 GLU 13 HA -0.01 0.02 0.58 -0.75 4.29 4.12 2om0J1 GLU 13 HB2 -0.12 0.07 0.18 -0.04 2.09 2.18 2om0J1 GLU 13 HB3 -0.06 0.17 0.20 -0.04 1.99 2.26 2om0J1 GLU 13 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.14 2om0J1 GLU 13 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 2om0J1 ALA 14 H -0.06 0.55 -0.16 -0.55 8.40 8.18 2om0J1 ALA 14 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2om0J1 ALA 14 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2om0J1 LEU 15 H -0.23 0.58 -0.06 -0.55 8.37 8.12 2om0J1 LEU 15 HA -0.20 0.01 0.46 -0.75 4.35 3.86 2om0J1 LEU 15 HB2 -1.05 0.07 0.11 -0.04 1.64 0.73 2om0J1 LEU 15 HB3 -1.09 -0.04 -0.10 -0.04 1.64 0.38 2om0J1 LEU 15 HG -0.21 0.17 0.06 -0.04 1.64 1.62 2om0J1 LEU 15 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.65 2om0J1 LEU 15 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2om0J1 TYR 16 H -0.18 0.60 -0.18 -0.55 8.29 7.99 2om0J1 TYR 16 HA 0.21 -0.00 0.41 -0.75 4.56 4.43 2om0J1 TYR 16 HB2 0.11 0.04 0.14 -0.04 3.06 3.31 2om0J1 TYR 16 HB3 -0.01 0.13 0.17 -0.04 2.98 3.23 2om0J1 TYR 16 HD2 0.13 0.01 -0.04 -0.04 7.15 7.21 2om0J1 TYR 16 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 2om0J1 LEU 17 H 0.04 0.44 -0.24 -0.55 8.37 8.07 2om0J1 LEU 17 HA -0.12 0.01 0.49 -0.75 4.35 3.97 2om0J1 LEU 17 HB2 0.04 -0.01 0.12 -0.04 1.64 1.76 2om0J1 LEU 17 HB3 -0.01 0.11 0.20 -0.04 1.64 1.91 2om0J1 LEU 17 HG -0.02 0.02 -0.23 -0.04 1.64 1.37 2om0J1 LEU 17 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2om0J1 LEU 17 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2om0J1 VAL 18 H -0.06 0.60 0.01 -0.55 8.24 8.24 2om0J1 VAL 18 HA -0.04 0.04 0.34 -0.75 4.13 3.72 2om0J1 VAL 18 HB -0.03 -0.02 0.10 -0.04 2.12 2.12 2om0J1 VAL 18 HG13 -0.05 0.03 0.00 -0.04 0.97 0.91 2om0J1 VAL 18 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 2om0J1 CYS 19 H -0.05 0.65 -0.14 -0.55 8.50 8.41 2om0J1 CYS 19 HA 0.01 0.03 0.40 -0.75 4.58 4.27 2om0J1 CYS 19 HB2 0.17 0.06 -0.04 -0.04 2.97 3.12 2om0J1 CYS 19 HB3 0.13 0.10 -0.01 -0.04 2.97 3.15 2om0J1 GLY 20 H -0.11 0.32 -0.27 -0.55 8.43 7.83 2om0J1 GLY 20 HA2 -0.15 0.10 0.33 -0.51 4.01 3.78 2om0J1 GLY 20 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 2om0J1 GLU 21 H -0.03 0.12 0.21 -0.55 8.60 8.35 2om0J1 GLU 21 HA -0.01 0.05 0.33 -0.75 4.29 3.90 2om0J1 GLU 21 HB2 -0.01 -0.00 0.14 -0.04 2.09 2.18 2om0J1 GLU 21 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2om0J1 GLU 21 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 2om0J1 GLU 21 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 2om0J1 ARG 22 H 0.01 0.34 -0.24 -0.55 8.46 8.02 2om0J1 ARG 22 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 2om0J1 ARG 22 HB2 0.04 0.21 0.12 -0.04 1.90 2.24 2om0J1 ARG 22 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 2om0J1 ARG 22 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 2om0J1 ARG 22 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 2om0J1 ARG 22 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 2om0J1 ARG 22 HD3 0.01 -0.08 0.03 -0.04 3.22 3.14 2om0J1 GLY 23 H 0.06 0.38 -0.39 -0.55 8.43 7.93 2om0J1 GLY 23 HA2 0.16 0.03 0.22 -0.51 4.01 3.91 2om0J1 GLY 23 HA3 0.00 0.02 0.47 -0.51 4.01 4.00 2om0J1 PHE 24 H -0.24 0.27 0.18 -0.55 8.34 7.99 2om0J1 PHE 24 HA 0.10 0.15 0.72 -0.75 4.62 4.84 2om0J1 PHE 24 HB2 0.12 -0.01 -0.06 -0.04 3.15 3.16 2om0J1 PHE 24 HB3 0.07 0.13 -0.43 -0.04 3.06 2.79 2om0J1 PHE 24 HD2 0.13 0.03 -0.48 -0.04 7.28 6.93 2om0J1 PHE 24 HE2 0.16 -0.01 -0.09 -0.04 7.38 7.40 2om0J1 PHE 24 HZ 0.06 0.01 -0.03 -0.04 7.32 7.31 2om0J1 PHE 25 H 0.43 0.26 0.13 -0.55 8.34 8.61 2om0J1 PHE 25 HA 0.04 0.13 0.77 -0.75 4.62 4.80 2om0J1 PHE 25 HB2 0.04 0.03 -0.04 -0.04 3.15 3.14 2om0J1 PHE 25 HB3 0.08 -0.01 0.12 -0.04 3.06 3.21 2om0J1 PHE 25 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.21 2om0J1 PHE 25 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 2om0J1 PHE 25 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 2om0J1 TYR 26 H 0.52 0.23 0.07 -0.55 8.29 8.57 2om0J1 TYR 26 HA 0.11 0.18 1.01 -0.75 4.56 5.11 2om0J1 TYR 26 HB2 0.43 0.00 -0.05 -0.04 3.06 3.40 2om0J1 TYR 26 HB3 0.24 0.01 0.13 -0.04 2.98 3.32 2om0J1 TYR 26 HD2 0.08 0.02 -0.06 -0.04 7.15 7.15 2om0J1 TYR 26 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2om0J1 THR 27 H -0.49 0.21 -0.08 -0.55 8.28 7.38 2om0J1 THR 27 HA -0.24 0.19 0.79 -0.75 4.39 4.38 2om0J1 THR 27 HB -0.25 0.10 -0.00 -0.04 4.32 4.12 2om0J1 THR 27 HG23 -0.47 -0.02 -0.24 -0.04 1.22 0.45 2om0J1 PRO 28 HA -0.21 0.00 0.58 -0.51 4.44 4.30 2om0J1 PRO 28 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.19 2om0J1 PRO 28 HB3 -0.04 0.01 0.04 -0.04 2.02 1.98 2om0J1 PRO 28 HG2 0.07 0.05 0.03 -0.04 2.03 2.14 2om0J1 PRO 28 HG3 -0.06 0.03 0.04 -0.04 2.03 1.99 2om0J1 PRO 28 HD2 -0.20 0.18 0.10 -0.04 3.68 3.71 2om0J1 PRO 28 HD3 -1.41 0.08 -0.19 -0.04 3.65 2.08 2om0J1 LYS 29 H -0.10 0.09 0.05 -0.55 8.42 7.91 2om0J1 LYS 29 HA -0.06 0.13 0.38 -0.75 4.32 4.02 2om0J1 LYS 29 HB2 -0.07 -0.02 0.02 -0.04 1.87 1.76 2om0J1 LYS 29 HB3 -0.11 0.18 -0.30 -0.04 1.79 1.52 2om0J1 LYS 29 HG2 -0.14 0.13 -0.06 -0.04 1.46 1.35 2om0J1 LYS 29 HG3 -0.08 -0.05 0.02 -0.04 1.46 1.30 2om0J1 LYS 29 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 2om0J1 LYS 29 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 2om0J1 LYS 29 HE2 -0.14 0.04 -0.09 -0.04 2.99 2.76 2om0J1 LYS 29 HE3 -0.21 0.03 -0.03 -0.04 2.99 2.74