============================================================================= 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 6.165 14.723 40.837 -99.200 -91.000 HIS 5 0.900 19.912 14.701 28.808 -99.200 -91.000 HIS 10 0.900 11.663 13.521 23.398 -99.200 -91.000 TYR 16 0.840 -0.418 20.013 27.011 -99.200 -91.000 PHE 24 1.000 4.297 25.458 27.483 -99.200 -91.000 PHE 25 1.000 4.769 34.172 27.621 -99.200 -91.000 TYR 26 0.840 11.174 26.183 24.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1os4B1 PHE 1 HA -0.00 -0.11 0.21 -0.75 4.62 3.96 1os4B1 PHE 1 HB2 -0.00 -0.02 -0.01 -0.04 3.15 3.07 1os4B1 PHE 1 HB3 -0.00 0.04 -0.02 -0.04 3.06 3.03 1os4B1 PHE 1 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.24 1os4B1 PHE 1 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1os4B1 PHE 1 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 1os4B1 VAL 2 H 0.12 0.03 0.08 -0.55 8.24 7.92 1os4B1 VAL 2 HA 0.06 0.12 0.64 -0.75 4.13 4.19 1os4B1 VAL 2 HB 0.03 0.07 0.12 -0.04 2.12 2.30 1os4B1 VAL 2 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 1os4B1 VAL 2 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1os4B1 ASN 3 H 0.04 0.06 0.16 -0.55 8.53 8.24 1os4B1 ASN 3 HA 0.04 0.11 0.55 -0.75 4.76 4.70 1os4B1 ASN 3 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 1os4B1 ASN 3 HB3 0.02 0.03 0.02 -0.04 2.79 2.81 1os4B1 ASN 3 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1os4B1 ASN 3 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1os4B1 GLN 4 H 0.03 0.17 0.16 -0.55 8.47 8.29 1os4B1 GLN 4 HA 0.04 0.22 0.97 -0.75 4.36 4.84 1os4B1 GLN 4 HB2 0.02 -0.00 -0.03 -0.04 2.15 2.10 1os4B1 GLN 4 HB3 0.03 -0.04 -0.14 -0.04 2.02 1.82 1os4B1 GLN 4 HG2 0.01 0.14 -0.53 -0.04 2.40 1.99 1os4B1 GLN 4 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.21 1os4B1 GLN 4 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1os4B1 GLN 4 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.56 1os4B1 HIS 5 H 0.10 0.26 0.07 -0.55 8.41 8.29 1os4B1 HIS 5 HA 0.01 0.15 0.78 -0.75 4.63 4.81 1os4B1 HIS 5 HB2 -0.00 0.04 -0.02 -0.04 3.26 3.24 1os4B1 HIS 5 HB3 -0.02 -0.00 0.18 -0.04 3.20 3.32 1os4B1 HIS 5 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 1os4B1 HIS 5 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1os4B1 LEU 6 H 0.14 0.28 0.01 -0.55 8.37 8.26 1os4B1 LEU 6 HA -0.03 0.16 0.95 -0.75 4.35 4.67 1os4B1 LEU 6 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1os4B1 LEU 6 HB3 0.04 -0.05 -0.23 -0.04 1.64 1.36 1os4B1 LEU 6 HG 0.03 -0.13 -0.57 -0.04 1.64 0.93 1os4B1 LEU 6 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1os4B1 LEU 6 HD23 -0.00 0.06 -0.14 -0.04 0.89 0.76 1os4B1 CYS 7 H 0.01 0.22 0.14 -0.55 8.50 8.32 1os4B1 CYS 7 HA 0.07 0.25 0.96 -0.75 4.58 5.10 1os4B1 CYS 7 HB2 -0.00 -0.00 0.02 -0.04 2.97 2.94 1os4B1 CYS 7 HB3 0.04 0.00 0.05 -0.04 2.97 3.01 1os4B1 GLY 8 H 0.07 0.20 0.15 -0.55 8.43 8.31 1os4B1 GLY 8 HA2 0.04 0.13 0.36 -0.51 4.01 4.02 1os4B1 GLY 8 HA3 0.01 0.04 0.42 -0.51 4.01 3.96 1os4B1 SER 9 H -0.10 0.19 0.21 -0.55 8.46 8.22 1os4B1 SER 9 HA -0.14 0.05 0.35 -0.75 4.49 4.00 1os4B1 SER 9 HB2 -0.17 0.05 0.08 -0.04 3.95 3.87 1os4B1 SER 9 HB3 -0.13 0.03 0.15 -0.04 3.93 3.94 1os4B1 HIS 10 H -0.13 0.28 -0.19 -0.55 8.41 7.83 1os4B1 HIS 10 HA -0.04 0.08 0.47 -0.75 4.63 4.39 1os4B1 HIS 10 HB2 -0.05 0.16 0.19 -0.04 3.26 3.52 1os4B1 HIS 10 HB3 -0.04 0.01 0.05 -0.04 3.20 3.18 1os4B1 HIS 10 HD2 -0.05 0.01 0.05 -0.04 6.97 6.94 1os4B1 HIS 10 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 1os4B1 LEU 11 H 0.03 0.40 -0.48 -0.55 8.37 7.77 1os4B1 LEU 11 HA 0.01 0.06 0.37 -0.75 4.35 4.04 1os4B1 LEU 11 HB2 0.06 0.04 -0.30 -0.04 1.64 1.40 1os4B1 LEU 11 HB3 0.03 0.15 -0.10 -0.04 1.64 1.67 1os4B1 LEU 11 HG 0.12 -0.01 -0.20 -0.04 1.64 1.50 1os4B1 LEU 11 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1os4B1 LEU 11 HD23 0.14 0.02 -0.02 -0.04 0.89 0.99 1os4B1 VAL 12 H -0.13 0.33 -0.18 -0.55 8.24 7.72 1os4B1 VAL 12 HA -0.16 0.04 0.28 -0.75 4.13 3.54 1os4B1 VAL 12 HB -0.05 0.02 0.00 -0.04 2.12 2.05 1os4B1 VAL 12 HG13 -0.60 0.01 -0.04 -0.04 0.97 0.29 1os4B1 VAL 12 HG23 -0.13 0.01 0.04 -0.04 0.95 0.83 1os4B1 GLU 13 H -0.05 0.36 -0.49 -0.55 8.60 7.87 1os4B1 GLU 13 HA 0.02 0.04 0.45 -0.75 4.29 4.04 1os4B1 GLU 13 HB2 0.01 0.15 0.11 -0.04 2.09 2.31 1os4B1 GLU 13 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1os4B1 GLU 13 HG2 -0.08 0.42 0.13 -0.04 2.34 2.77 1os4B1 GLU 13 HG3 -0.05 -0.07 -0.01 -0.04 2.34 2.17 1os4B1 ALA 14 H -0.03 0.41 -0.10 -0.55 8.40 8.13 1os4B1 ALA 14 HA -0.05 0.04 0.46 -0.75 4.34 4.04 1os4B1 ALA 14 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1os4B1 LEU 15 H -0.16 0.53 -0.23 -0.55 8.37 7.96 1os4B1 LEU 15 HA -0.29 0.01 0.32 -0.75 4.35 3.64 1os4B1 LEU 15 HB2 -0.45 0.08 0.11 -0.04 1.64 1.34 1os4B1 LEU 15 HB3 -1.65 -0.01 -0.12 -0.04 1.64 -0.18 1os4B1 LEU 15 HG -0.12 0.01 -0.04 -0.04 1.64 1.45 1os4B1 LEU 15 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 1os4B1 LEU 15 HD23 -0.17 -0.00 -0.02 -0.04 0.89 0.66 1os4B1 TYR 16 H -0.14 0.43 -0.23 -0.55 8.29 7.80 1os4B1 TYR 16 HA -0.07 0.02 0.36 -0.75 4.56 4.12 1os4B1 TYR 16 HB2 0.07 0.01 0.11 -0.04 3.06 3.20 1os4B1 TYR 16 HB3 -0.04 0.11 0.15 -0.04 2.98 3.16 1os4B1 TYR 16 HD2 0.11 0.02 -0.07 -0.04 7.15 7.17 1os4B1 TYR 16 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1os4B1 LEU 17 H -0.03 0.49 -0.20 -0.55 8.37 8.08 1os4B1 LEU 17 HA -0.19 0.02 0.51 -0.75 4.35 3.93 1os4B1 LEU 17 HB2 -0.06 0.09 0.19 -0.04 1.64 1.82 1os4B1 LEU 17 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 1os4B1 LEU 17 HG 0.11 -0.02 0.02 -0.04 1.64 1.71 1os4B1 LEU 17 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1os4B1 LEU 17 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1os4B1 VAL 18 H -0.15 0.50 -0.14 -0.55 8.24 7.90 1os4B1 VAL 18 HA -0.10 0.05 0.52 -0.75 4.13 3.84 1os4B1 VAL 18 HB -0.13 0.04 0.13 -0.04 2.12 2.11 1os4B1 VAL 18 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.71 1os4B1 VAL 18 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 1os4B1 CYS 19 H -0.17 0.69 0.03 -0.55 8.50 8.50 1os4B1 CYS 19 HA -0.02 0.09 0.62 -0.75 4.58 4.52 1os4B1 CYS 19 HB2 0.05 -0.00 -0.10 -0.04 2.97 2.88 1os4B1 CYS 19 HB3 0.12 0.17 -0.04 -0.04 2.97 3.19 1os4B1 GLY 20 H -0.24 0.43 -0.16 -0.55 8.43 7.91 1os4B1 GLY 20 HA2 -0.47 0.13 0.35 -0.51 4.01 3.52 1os4B1 GLY 20 HA3 -0.17 -0.05 0.34 -0.51 4.01 3.62 1os4B1 GLU 21 H -0.05 0.11 0.22 -0.55 8.60 8.33 1os4B1 GLU 21 HA 0.02 0.04 0.40 -0.75 4.29 3.99 1os4B1 ARG 22 H 0.01 0.27 -0.01 -0.55 8.46 8.18 1os4B1 ARG 22 HA 0.04 -0.05 0.37 -0.75 4.34 3.95 1os4B1 GLY 23 H 0.11 0.30 -0.69 -0.55 8.43 7.60 1os4B1 GLY 23 HA2 0.18 0.02 0.22 -0.51 4.01 3.92 1os4B1 GLY 23 HA3 0.07 0.08 0.53 -0.51 4.01 4.18 1os4B1 PHE 24 H -0.20 0.23 0.15 -0.55 8.34 7.97 1os4B1 PHE 24 HA 0.18 0.13 0.40 -0.75 4.62 4.56 1os4B1 PHE 24 HB2 0.13 -0.03 0.03 -0.04 3.15 3.24 1os4B1 PHE 24 HB3 0.08 0.18 -0.16 -0.04 3.06 3.12 1os4B1 PHE 24 HD2 0.10 0.02 -0.47 -0.04 7.28 6.89 1os4B1 PHE 24 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 1os4B1 PHE 24 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 1os4B1 PHE 25 H 0.47 0.24 0.13 -0.55 8.34 8.63 1os4B1 PHE 25 HA 0.00 0.17 0.86 -0.75 4.62 4.90 1os4B1 PHE 25 HB2 0.08 -0.00 0.09 -0.04 3.15 3.27 1os4B1 PHE 25 HB3 0.05 0.00 -0.10 -0.04 3.06 2.97 1os4B1 PHE 25 HD2 0.02 -0.04 -0.19 -0.04 7.28 7.03 1os4B1 PHE 25 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1os4B1 PHE 25 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1os4B1 TYR 26 H 0.15 0.23 0.03 -0.55 8.29 8.15 1os4B1 TYR 26 HA 0.21 0.14 0.78 -0.75 4.56 4.94 1os4B1 TYR 26 HB2 0.24 0.02 -0.02 -0.04 3.06 3.26 1os4B1 TYR 26 HB3 0.06 0.01 0.18 -0.04 2.98 3.19 1os4B1 TYR 26 HD2 0.10 0.04 -0.02 -0.04 7.15 7.22 1os4B1 TYR 26 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 1os4B1 THR 27 H 0.02 0.24 -0.09 -0.55 8.28 7.90 1os4B1 THR 27 HA -0.10 0.28 0.97 -0.75 4.39 4.78 1os4B1 THR 27 HB -0.00 0.01 -0.01 -0.04 4.32 4.27 1os4B1 THR 27 HG23 0.14 -0.01 -0.23 -0.04 1.22 1.08 1os4B1 PRO 28 HA -0.16 0.06 0.60 -0.51 4.44 4.44 1os4B1 PRO 28 HB2 -0.11 0.02 0.04 -0.04 2.28 2.19 1os4B1 PRO 28 HB3 -0.40 -0.01 0.03 -0.04 2.02 1.60 1os4B1 PRO 28 HG2 -0.15 0.03 0.16 -0.04 2.03 2.03 1os4B1 PRO 28 HG3 -0.27 0.02 0.04 -0.04 2.03 1.78 1os4B1 PRO 28 HD2 -0.28 0.23 0.13 -0.04 3.68 3.72 1os4B1 PRO 28 HD3 -1.20 0.04 -0.37 -0.04 3.65 2.08 1os4B1 LYS 29 H -0.05 0.21 0.11 -0.55 8.42 8.14 1os4B1 LYS 29 HA -0.03 0.12 0.17 -0.75 4.32 3.83