============================================================================= 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 -11.577 42.519 40.238 -99.200 -91.000 HIS 5 0.900 -9.296 40.424 30.368 -99.200 -91.000 HIS 10 0.900 -12.228 31.599 35.913 -99.200 -91.000 TYR 16 0.840 -10.365 22.803 25.284 -99.200 -91.000 PHE 24 1.000 -14.531 28.125 22.604 -99.200 -91.000 PHE 25 1.000 -17.720 34.222 16.921 -99.200 -91.000 TYR 26 0.840 -15.373 35.231 24.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om041 PHE 1 HA 0.01 -0.05 0.24 -0.75 4.62 4.07 2om041 PHE 1 HB2 0.01 0.06 0.06 -0.04 3.15 3.23 2om041 PHE 1 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 2om041 PHE 1 HD2 0.02 0.01 -0.03 -0.04 7.28 7.23 2om041 PHE 1 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 2om041 PHE 1 HZ 0.03 0.05 -0.06 -0.04 7.32 7.29 2om041 VAL 2 H -0.71 0.17 0.06 -0.55 8.24 7.20 2om041 VAL 2 HA -0.18 0.11 0.34 -0.75 4.13 3.65 2om041 VAL 2 HB -0.14 -0.06 0.18 -0.04 2.12 2.07 2om041 VAL 2 HG13 -0.13 0.03 0.04 -0.04 0.97 0.87 2om041 VAL 2 HG23 -0.43 0.01 0.03 -0.04 0.95 0.52 2om041 ASN 3 H -0.21 0.65 -0.32 -0.55 8.53 8.10 2om041 ASN 3 HA -0.08 0.04 0.25 -0.75 4.76 4.21 2om041 ASN 3 HB2 0.05 -0.00 0.13 -0.04 2.88 3.01 2om041 ASN 3 HB3 0.09 0.01 0.01 -0.04 2.79 2.86 2om041 ASN 3 HD21 0.30 0.01 0.03 -0.04 7.03 7.33 2om041 ASN 3 HD22 0.12 0.07 0.11 -0.04 7.74 7.99 2om041 GLN 4 H -0.01 0.18 -0.07 -0.55 8.47 8.01 2om041 GLN 4 HA 0.02 0.09 0.43 -0.75 4.36 4.14 2om041 GLN 4 HB2 0.03 0.03 0.08 -0.04 2.15 2.24 2om041 GLN 4 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2om041 GLN 4 HG2 0.02 -0.09 0.02 -0.04 2.40 2.31 2om041 GLN 4 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 2om041 GLN 4 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 2om041 GLN 4 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 2om041 HIS 5 H 0.06 0.10 -0.18 -0.55 8.41 7.85 2om041 HIS 5 HA -0.00 0.06 0.42 -0.75 4.63 4.35 2om041 HIS 5 HB2 -0.04 -0.01 0.10 -0.04 3.26 3.27 2om041 HIS 5 HB3 -0.09 0.09 0.13 -0.04 3.20 3.28 2om041 HIS 5 HD2 -0.06 0.01 -0.14 -0.04 6.97 6.73 2om041 HIS 5 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2om041 LEU 6 H -0.04 0.55 -0.10 -0.55 8.37 8.24 2om041 LEU 6 HA -0.08 0.04 0.54 -0.75 4.35 4.10 2om041 LEU 6 HB2 0.00 0.09 0.08 -0.04 1.64 1.76 2om041 LEU 6 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 2om041 LEU 6 HG -0.17 0.18 -0.01 -0.04 1.64 1.59 2om041 LEU 6 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2om041 LEU 6 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 2om041 CYS 7 H 0.00 0.62 -0.03 -0.55 8.50 8.55 2om041 CYS 7 HA 0.06 0.00 0.45 -0.75 4.58 4.34 2om041 CYS 7 HB2 0.02 0.02 0.13 -0.04 2.97 3.10 2om041 CYS 7 HB3 0.02 0.09 0.22 -0.04 2.97 3.26 2om041 GLY 8 H -0.02 0.65 -0.06 -0.55 8.43 8.46 2om041 GLY 8 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 2om041 GLY 8 HA3 -0.03 0.08 0.30 -0.51 4.01 3.86 2om041 SER 9 H -0.19 0.39 -0.29 -0.55 8.46 7.82 2om041 SER 9 HA -0.24 0.00 0.51 -0.75 4.49 4.01 2om041 SER 9 HB2 -0.27 0.01 0.14 -0.04 3.95 3.79 2om041 SER 9 HB3 -0.19 0.22 0.21 -0.04 3.93 4.13 2om041 HIS 10 H 0.02 0.42 -0.08 -0.55 8.41 8.22 2om041 HIS 10 HA -0.07 0.04 0.62 -0.75 4.63 4.47 2om041 HIS 10 HB2 -0.05 0.15 0.18 -0.04 3.26 3.51 2om041 HIS 10 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 2om041 HIS 10 HD2 -0.04 0.30 0.03 -0.04 6.97 7.22 2om041 HIS 10 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2om041 LEU 11 H -0.00 0.59 -0.00 -0.55 8.37 8.41 2om041 LEU 11 HA -0.03 0.00 0.52 -0.75 4.35 4.09 2om041 LEU 11 HB2 -0.05 0.12 0.20 -0.04 1.64 1.87 2om041 LEU 11 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2om041 LEU 11 HG 0.02 0.09 -0.02 -0.04 1.64 1.69 2om041 LEU 11 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 2om041 LEU 11 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2om041 VAL 12 H -0.25 0.55 -0.15 -0.55 8.24 7.83 2om041 VAL 12 HA -0.39 0.01 0.35 -0.75 4.13 3.34 2om041 VAL 12 HB -0.02 -0.04 0.06 -0.04 2.12 2.07 2om041 VAL 12 HG13 -0.64 0.05 0.01 -0.04 0.97 0.34 2om041 VAL 12 HG23 -0.17 0.03 0.05 -0.04 0.95 0.82 2om041 GLU 13 H -0.12 0.36 -0.25 -0.55 8.60 8.04 2om041 GLU 13 HA -0.01 0.03 0.48 -0.75 4.29 4.04 2om041 GLU 13 HB2 -0.10 0.11 0.18 -0.04 2.09 2.25 2om041 GLU 13 HB3 -0.02 0.07 0.08 -0.04 1.99 2.07 2om041 GLU 13 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 2om041 GLU 13 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2om041 ALA 14 H -0.06 0.56 -0.10 -0.55 8.40 8.26 2om041 ALA 14 HA -0.01 0.02 0.56 -0.75 4.34 4.16 2om041 ALA 14 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2om041 LEU 15 H -0.23 0.62 -0.03 -0.55 8.37 8.18 2om041 LEU 15 HA -0.20 0.00 0.48 -0.75 4.35 3.88 2om041 LEU 15 HB2 -1.11 0.07 0.09 -0.04 1.64 0.65 2om041 LEU 15 HB3 -1.15 -0.04 -0.09 -0.04 1.64 0.33 2om041 LEU 15 HG -0.22 0.12 0.02 -0.04 1.64 1.51 2om041 LEU 15 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.57 2om041 LEU 15 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2om041 TYR 16 H -0.13 0.64 -0.16 -0.55 8.29 8.09 2om041 TYR 16 HA 0.23 -0.00 0.36 -0.75 4.56 4.39 2om041 TYR 16 HB2 0.13 0.03 0.13 -0.04 3.06 3.31 2om041 TYR 16 HB3 0.00 0.13 0.18 -0.04 2.98 3.25 2om041 TYR 16 HD2 0.13 0.01 -0.04 -0.04 7.15 7.21 2om041 TYR 16 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 2om041 LEU 17 H 0.06 0.46 -0.18 -0.55 8.37 8.17 2om041 LEU 17 HA -0.11 0.01 0.54 -0.75 4.35 4.04 2om041 LEU 17 HB2 0.05 -0.00 0.13 -0.04 1.64 1.78 2om041 LEU 17 HB3 0.00 0.09 0.20 -0.04 1.64 1.89 2om041 LEU 17 HG -0.02 0.03 -0.24 -0.04 1.64 1.36 2om041 LEU 17 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2om041 LEU 17 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2om041 VAL 18 H -0.05 0.60 -0.00 -0.55 8.24 8.24 2om041 VAL 18 HA -0.03 0.06 0.43 -0.75 4.13 3.83 2om041 VAL 18 HB -0.03 -0.01 0.10 -0.04 2.12 2.13 2om041 VAL 18 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.88 2om041 VAL 18 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 2om041 CYS 19 H -0.03 0.59 -0.15 -0.55 8.50 8.36 2om041 CYS 19 HA 0.02 0.04 0.46 -0.75 4.58 4.34 2om041 CYS 19 HB2 0.18 0.07 -0.07 -0.04 2.97 3.10 2om041 CYS 19 HB3 0.13 0.12 -0.05 -0.04 2.97 3.14 2om041 GLY 20 H -0.10 0.35 -0.23 -0.55 8.43 7.90 2om041 GLY 20 HA2 -0.16 0.09 0.33 -0.51 4.01 3.76 2om041 GLY 20 HA3 -0.06 -0.03 0.29 -0.51 4.01 3.70 2om041 GLU 21 H -0.03 0.12 0.24 -0.55 8.60 8.39 2om041 GLU 21 HA -0.01 0.08 0.28 -0.75 4.29 3.87 2om041 GLU 21 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 2om041 GLU 21 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 2om041 GLU 21 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2om041 GLU 21 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 2om041 ARG 22 H 0.01 0.34 -0.11 -0.55 8.46 8.15 2om041 ARG 22 HA 0.02 -0.02 0.53 -0.75 4.34 4.11 2om041 ARG 22 HB2 0.05 0.20 0.09 -0.04 1.90 2.20 2om041 ARG 22 HB3 0.04 -0.06 0.05 -0.04 1.80 1.80 2om041 ARG 22 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 2om041 ARG 22 HG3 0.01 -0.06 0.11 -0.04 1.67 1.69 2om041 ARG 22 HD2 0.03 -0.02 0.04 -0.04 3.22 3.24 2om041 ARG 22 HD3 0.02 -0.08 0.04 -0.04 3.22 3.15 2om041 GLY 23 H 0.05 0.37 -0.46 -0.55 8.43 7.84 2om041 GLY 23 HA2 0.12 0.03 0.21 -0.51 4.01 3.86 2om041 GLY 23 HA3 -0.02 0.03 0.52 -0.51 4.01 4.03 2om041 PHE 24 H -0.30 0.30 0.18 -0.55 8.34 7.97 2om041 PHE 24 HA 0.10 0.15 0.66 -0.75 4.62 4.78 2om041 PHE 24 HB2 0.11 -0.01 -0.06 -0.04 3.15 3.15 2om041 PHE 24 HB3 0.07 0.13 -0.36 -0.04 3.06 2.86 2om041 PHE 24 HD2 0.13 0.03 -0.55 -0.04 7.28 6.85 2om041 PHE 24 HE2 0.16 -0.01 -0.11 -0.04 7.38 7.38 2om041 PHE 24 HZ 0.05 0.00 -0.04 -0.04 7.32 7.30 2om041 PHE 25 H 0.42 0.24 0.12 -0.55 8.34 8.57 2om041 PHE 25 HA 0.05 0.15 0.83 -0.75 4.62 4.90 2om041 PHE 25 HB2 0.04 0.04 -0.03 -0.04 3.15 3.16 2om041 PHE 25 HB3 0.08 -0.01 0.10 -0.04 3.06 3.19 2om041 PHE 25 HD2 0.04 -0.02 0.02 -0.04 7.28 7.28 2om041 PHE 25 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2om041 PHE 25 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2om041 TYR 26 H 0.45 0.22 0.09 -0.55 8.29 8.50 2om041 TYR 26 HA -0.05 0.20 0.98 -0.75 4.56 4.94 2om041 TYR 26 HB2 0.34 0.02 -0.05 -0.04 3.06 3.33 2om041 TYR 26 HB3 0.20 0.00 0.09 -0.04 2.98 3.24 2om041 TYR 26 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 2om041 TYR 26 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2om041 THR 27 H -0.72 0.26 0.02 -0.55 8.28 7.29 2om041 THR 27 HA -0.42 0.24 0.82 -0.75 4.39 4.28 2om041 THR 27 HB -0.31 -0.04 0.05 -0.04 4.32 3.98 2om041 THR 27 HG23 -1.15 0.03 -0.16 -0.04 1.22 -0.10 2om041 PRO 28 HA -0.27 0.12 0.62 -0.51 4.44 4.39 2om041 PRO 28 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.20 2om041 PRO 28 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 2om041 PRO 28 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 2om041 PRO 28 HG3 0.21 0.04 0.01 -0.04 2.03 2.24 2om041 PRO 28 HD2 -0.10 0.10 0.16 -0.04 3.68 3.80 2om041 PRO 28 HD3 -0.18 0.19 -0.02 -0.04 3.65 3.60 2om041 LYS 29 H -0.17 0.01 -0.49 -0.55 8.42 7.21 2om041 LYS 29 HA -0.06 0.13 0.13 -0.75 4.32 3.77 2om041 LYS 29 HB2 -0.08 0.01 0.01 -0.04 1.87 1.77 2om041 LYS 29 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 2om041 LYS 29 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 2om041 LYS 29 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 2om041 LYS 29 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2om041 LYS 29 HD3 -0.03 -0.04 -0.22 -0.04 1.68 1.34 2om041 LYS 29 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2om041 LYS 29 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90