============================================================================= 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 10.685 18.744 21.766 -99.200 -91.000 HIS 5 0.900 4.083 28.091 26.001 -99.200 -91.000 HIS 10 0.900 -0.795 23.509 34.589 -99.200 -91.000 TYR 16 0.840 -0.959 34.822 42.370 -99.200 -91.000 PHE 24 1.000 6.016 34.173 40.380 -99.200 -91.000 PHE 25 1.000 13.480 39.032 39.604 -99.200 -91.000 TYR 26 0.840 8.855 30.884 34.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om0R1 PHE 1 HA 0.02 0.06 0.17 -0.75 4.62 4.11 2om0R1 PHE 1 HB2 0.03 -0.15 0.03 -0.04 3.15 3.02 2om0R1 PHE 1 HB3 0.02 -0.09 0.18 -0.04 3.06 3.13 2om0R1 PHE 1 HD2 0.02 -0.03 0.04 -0.04 7.28 7.27 2om0R1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2om0R1 PHE 1 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 2om0R1 VAL 2 H 0.22 0.16 0.12 -0.55 8.24 8.20 2om0R1 VAL 2 HA 0.16 0.10 0.47 -0.75 4.13 4.10 2om0R1 VAL 2 HB 0.09 0.00 0.14 -0.04 2.12 2.31 2om0R1 VAL 2 HG13 0.10 0.01 -0.05 -0.04 0.97 1.00 2om0R1 VAL 2 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 2om0R1 ASN 3 H 0.15 0.11 -0.14 -0.55 8.53 8.11 2om0R1 ASN 3 HA 0.08 0.05 0.37 -0.75 4.76 4.51 2om0R1 ASN 3 HB2 0.14 0.00 0.06 -0.04 2.88 3.05 2om0R1 ASN 3 HB3 0.08 0.06 -0.08 -0.04 2.79 2.81 2om0R1 ASN 3 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 2om0R1 ASN 3 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2om0R1 GLN 4 H 0.16 0.23 -0.27 -0.55 8.47 8.05 2om0R1 GLN 4 HA 0.09 0.02 0.48 -0.75 4.36 4.20 2om0R1 GLN 4 HB2 0.10 0.24 0.12 -0.04 2.15 2.57 2om0R1 GLN 4 HB3 0.08 0.02 0.03 -0.04 2.02 2.11 2om0R1 GLN 4 HG2 0.06 0.06 0.03 -0.04 2.40 2.51 2om0R1 GLN 4 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 2om0R1 GLN 4 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.06 2om0R1 GLN 4 HE22 0.10 0.03 -0.04 -0.04 7.69 7.73 2om0R1 HIS 5 H 0.20 0.38 -0.14 -0.55 8.41 8.30 2om0R1 HIS 5 HA 0.06 0.03 0.41 -0.75 4.63 4.37 2om0R1 HIS 5 HB2 0.05 0.05 0.11 -0.04 3.26 3.43 2om0R1 HIS 5 HB3 0.05 0.05 0.21 -0.04 3.20 3.47 2om0R1 HIS 5 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.87 2om0R1 HIS 5 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2om0R1 LEU 6 H 0.11 0.65 -0.02 -0.55 8.37 8.56 2om0R1 LEU 6 HA -0.07 0.02 0.51 -0.75 4.35 4.05 2om0R1 LEU 6 HB2 0.08 0.10 0.16 -0.04 1.64 1.94 2om0R1 LEU 6 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 2om0R1 LEU 6 HG 0.07 -0.01 0.03 -0.04 1.64 1.68 2om0R1 LEU 6 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 2om0R1 LEU 6 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.86 2om0R1 CYS 7 H 0.07 0.70 -0.03 -0.55 8.50 8.69 2om0R1 CYS 7 HA 0.10 -0.02 0.50 -0.75 4.58 4.41 2om0R1 CYS 7 HB2 0.05 0.04 0.14 -0.04 2.97 3.16 2om0R1 CYS 7 HB3 0.07 0.10 0.21 -0.04 2.97 3.31 2om0R1 GLY 8 H 0.03 0.66 -0.12 -0.55 8.43 8.46 2om0R1 GLY 8 HA2 0.07 -0.03 0.40 -0.51 4.01 3.93 2om0R1 GLY 8 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 2om0R1 SER 9 H -0.15 0.47 -0.16 -0.55 8.46 8.07 2om0R1 SER 9 HA -0.21 -0.01 0.58 -0.75 4.49 4.09 2om0R1 SER 9 HB2 -0.25 -0.01 0.14 -0.04 3.95 3.79 2om0R1 SER 9 HB3 -0.20 0.20 0.20 -0.04 3.93 4.09 2om0R1 HIS 10 H 0.04 0.44 -0.19 -0.55 8.41 8.15 2om0R1 HIS 10 HA -0.05 0.04 0.56 -0.75 4.63 4.43 2om0R1 HIS 10 HB2 -0.03 0.12 0.17 -0.04 3.26 3.49 2om0R1 HIS 10 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.13 2om0R1 HIS 10 HD2 -0.03 0.24 -0.03 -0.04 6.97 7.11 2om0R1 HIS 10 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2om0R1 LEU 11 H 0.02 0.62 0.06 -0.55 8.37 8.53 2om0R1 LEU 11 HA 0.00 0.01 0.56 -0.75 4.35 4.17 2om0R1 LEU 11 HB2 0.01 0.12 0.18 -0.04 1.64 1.91 2om0R1 LEU 11 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 2om0R1 LEU 11 HG 0.06 0.13 -0.00 -0.04 1.64 1.78 2om0R1 LEU 11 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.96 2om0R1 LEU 11 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 2om0R1 VAL 12 H -0.20 0.56 -0.12 -0.55 8.24 7.93 2om0R1 VAL 12 HA -0.24 0.01 0.37 -0.75 4.13 3.51 2om0R1 VAL 12 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 2om0R1 VAL 12 HG13 -0.64 0.07 0.04 -0.04 0.97 0.39 2om0R1 VAL 12 HG23 -0.14 0.04 -0.02 -0.04 0.95 0.80 2om0R1 GLU 13 H -0.10 0.38 -0.28 -0.55 8.60 8.05 2om0R1 GLU 13 HA 0.01 0.03 0.58 -0.75 4.29 4.15 2om0R1 GLU 13 HB2 -0.08 0.01 0.13 -0.04 2.09 2.10 2om0R1 GLU 13 HB3 -0.05 0.14 0.20 -0.04 1.99 2.24 2om0R1 GLU 13 HG2 0.03 -0.02 -0.24 -0.04 2.34 2.08 2om0R1 GLU 13 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2om0R1 ALA 14 H -0.04 0.53 -0.10 -0.55 8.40 8.25 2om0R1 ALA 14 HA -0.01 0.01 0.48 -0.75 4.34 4.07 2om0R1 ALA 14 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2om0R1 LEU 15 H -0.20 0.64 -0.02 -0.55 8.37 8.24 2om0R1 LEU 15 HA -0.23 0.00 0.46 -0.75 4.35 3.82 2om0R1 LEU 15 HB2 -1.01 0.08 0.09 -0.04 1.64 0.75 2om0R1 LEU 15 HB3 -1.31 -0.03 -0.09 -0.04 1.64 0.17 2om0R1 LEU 15 HG -0.17 0.07 0.03 -0.04 1.64 1.53 2om0R1 LEU 15 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2om0R1 LEU 15 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 2om0R1 TYR 16 H -0.16 0.57 -0.25 -0.55 8.29 7.90 2om0R1 TYR 16 HA 0.16 -0.00 0.41 -0.75 4.56 4.37 2om0R1 TYR 16 HB2 0.10 0.05 0.14 -0.04 3.06 3.31 2om0R1 TYR 16 HB3 -0.02 0.14 0.17 -0.04 2.98 3.24 2om0R1 TYR 16 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 2om0R1 TYR 16 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.79 2om0R1 LEU 17 H 0.03 0.43 -0.24 -0.55 8.37 8.05 2om0R1 LEU 17 HA -0.14 0.01 0.46 -0.75 4.35 3.93 2om0R1 LEU 17 HB2 0.04 -0.01 0.13 -0.04 1.64 1.76 2om0R1 LEU 17 HB3 -0.01 0.11 0.23 -0.04 1.64 1.92 2om0R1 LEU 17 HG -0.03 0.02 -0.25 -0.04 1.64 1.34 2om0R1 LEU 17 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2om0R1 LEU 17 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2om0R1 VAL 18 H -0.07 0.62 0.03 -0.55 8.24 8.27 2om0R1 VAL 18 HA -0.04 0.05 0.43 -0.75 4.13 3.81 2om0R1 VAL 18 HB -0.04 -0.01 0.10 -0.04 2.12 2.13 2om0R1 VAL 18 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.86 2om0R1 VAL 18 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 2om0R1 CYS 19 H -0.08 0.62 -0.16 -0.55 8.50 8.33 2om0R1 CYS 19 HA 0.00 0.02 0.40 -0.75 4.58 4.25 2om0R1 CYS 19 HB2 0.12 0.08 -0.03 -0.04 2.97 3.10 2om0R1 CYS 19 HB3 0.12 0.09 -0.01 -0.04 2.97 3.13 2om0R1 GLY 20 H -0.13 0.37 -0.24 -0.55 8.43 7.88 2om0R1 GLY 20 HA2 -0.17 0.08 0.33 -0.51 4.01 3.75 2om0R1 GLY 20 HA3 -0.07 -0.04 0.36 -0.51 4.01 3.76 2om0R1 GLU 21 H -0.04 0.11 0.22 -0.55 8.60 8.35 2om0R1 GLU 21 HA -0.02 0.09 0.42 -0.75 4.29 4.02 2om0R1 GLU 21 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2om0R1 GLU 21 HB3 -0.01 0.01 0.11 -0.04 1.99 2.05 2om0R1 GLU 21 HG2 -0.02 0.01 0.03 -0.04 2.34 2.33 2om0R1 GLU 21 HG3 -0.03 -0.03 0.10 -0.04 2.34 2.35 2om0R1 ARG 22 H 0.00 0.32 -0.08 -0.55 8.46 8.15 2om0R1 ARG 22 HA 0.02 -0.03 0.50 -0.75 4.34 4.07 2om0R1 ARG 22 HB2 0.04 0.24 0.16 -0.04 1.90 2.29 2om0R1 ARG 22 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 2om0R1 ARG 22 HG2 0.02 -0.06 0.07 -0.04 1.67 1.65 2om0R1 ARG 22 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 2om0R1 ARG 22 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 2om0R1 ARG 22 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2om0R1 GLY 23 H 0.05 0.27 -0.49 -0.55 8.43 7.72 2om0R1 GLY 23 HA2 0.14 0.04 0.21 -0.51 4.01 3.89 2om0R1 GLY 23 HA3 -0.03 0.06 0.54 -0.51 4.01 4.07 2om0R1 PHE 24 H -0.35 0.26 0.15 -0.55 8.34 7.85 2om0R1 PHE 24 HA 0.06 0.10 0.52 -0.75 4.62 4.55 2om0R1 PHE 24 HB2 0.10 0.02 -0.01 -0.04 3.15 3.22 2om0R1 PHE 24 HB3 0.05 0.16 -0.32 -0.04 3.06 2.91 2om0R1 PHE 24 HD2 0.10 0.05 -0.48 -0.04 7.28 6.91 2om0R1 PHE 24 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 2om0R1 PHE 24 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 2om0R1 PHE 25 H 0.37 0.20 0.14 -0.55 8.34 8.50 2om0R1 PHE 25 HA -0.00 0.15 0.81 -0.75 4.62 4.82 2om0R1 PHE 25 HB2 0.06 -0.01 0.11 -0.04 3.15 3.27 2om0R1 PHE 25 HB3 0.04 -0.01 -0.13 -0.04 3.06 2.92 2om0R1 PHE 25 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.22 2om0R1 PHE 25 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.32 2om0R1 PHE 25 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2om0R1 TYR 26 H 0.25 0.24 0.08 -0.55 8.29 8.31 2om0R1 TYR 26 HA 0.22 0.17 0.89 -0.75 4.56 5.09 2om0R1 TYR 26 HB2 0.41 0.03 -0.07 -0.04 3.06 3.39 2om0R1 TYR 26 HB3 0.16 0.01 0.12 -0.04 2.98 3.22 2om0R1 TYR 26 HD2 0.11 0.02 -0.07 -0.04 7.15 7.17 2om0R1 TYR 26 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 2om0R1 THR 27 H -0.35 0.22 -0.06 -0.55 8.28 7.55 2om0R1 THR 27 HA -0.07 0.23 0.93 -0.75 4.39 4.72 2om0R1 THR 27 HB -0.04 -0.00 0.00 -0.04 4.32 4.24 2om0R1 THR 27 HG23 0.09 0.00 -0.34 -0.04 1.22 0.94 2om0R1 PRO 28 HA -0.37 0.09 -0.24 -0.51 4.44 3.40 2om0R1 PRO 28 HB2 0.04 0.05 0.03 -0.04 2.28 2.37 2om0R1 PRO 28 HB3 -0.05 0.02 -0.01 -0.04 2.02 1.93 2om0R1 PRO 28 HG2 0.02 0.04 -0.05 -0.04 2.03 2.00 2om0R1 PRO 28 HG3 0.11 0.06 0.00 -0.04 2.03 2.17 2om0R1 PRO 28 HD2 -0.03 0.10 0.09 -0.04 3.68 3.80 2om0R1 PRO 28 HD3 -0.06 0.27 0.12 -0.04 3.65 3.94 2om0R1 LYS 29 H -0.07 0.09 -0.22 -0.55 8.42 7.67 2om0R1 LYS 29 HA -0.03 0.23 0.75 -0.75 4.32 4.52 2om0R1 LYS 29 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.80 2om0R1 LYS 29 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 2om0R1 LYS 29 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.42 2om0R1 LYS 29 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.39 2om0R1 LYS 29 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2om0R1 LYS 29 HD3 -0.02 0.03 0.07 -0.04 1.68 1.72 2om0R1 LYS 29 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2om0R1 LYS 29 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93