============================================================================= 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 8 1.000 20.207 -66.248 -19.761 -99.200 -91.000 HIS 10 0.900 15.864 -71.090 -19.523 -99.200 -91.000 HIS 13 0.900 10.925 -73.624 -19.386 -99.200 -91.000 PHE 16 1.000 0.936 -81.467 -16.469 -99.200 -91.000 PHE 23 1.000 4.830 -81.288 -13.420 -99.200 -91.000 TRP 30 1.040 12.441 -81.170 -8.948 -99.200 -91.000 TRP6 30 1.020 10.584 -79.793 -9.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2odbB1 GLU 11 HA 0.00 -0.05 0.14 -0.75 4.29 3.63 2odbB1 ILE 12 H 0.00 0.15 0.08 -0.55 8.25 7.94 2odbB1 ILE 12 HA 0.00 0.16 0.93 -0.75 4.18 4.51 2odbB1 ILE 12 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 2odbB1 ILE 12 HG12 0.00 0.06 -0.08 -0.04 1.49 1.43 2odbB1 ILE 12 HG13 0.00 -0.07 -0.23 -0.04 1.21 0.87 2odbB1 ILE 12 HG23 0.01 0.06 -0.06 -0.04 0.93 0.89 2odbB1 ILE 12 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 2odbB1 SER 13 H 0.01 0.11 0.09 -0.55 8.46 8.13 2odbB1 SER 13 HA 0.00 0.00 0.44 -0.75 4.49 4.19 2odbB1 SER 13 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2odbB1 SER 13 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2odbB1 ALA 14 H 0.00 0.04 0.16 -0.55 8.40 8.05 2odbB1 ALA 14 HA 0.00 0.09 0.60 -0.75 4.34 4.28 2odbB1 ALA 14 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 2odbB1 PRO 15 HA 0.02 0.08 0.42 -0.51 4.44 4.45 2odbB1 PRO 15 HB2 0.05 0.02 -0.05 -0.04 2.28 2.26 2odbB1 PRO 15 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2odbB1 PRO 15 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 2odbB1 PRO 15 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2odbB1 PRO 15 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2odbB1 PRO 15 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 2odbB1 GLN 16 H 0.03 0.22 0.17 -0.55 8.47 8.35 2odbB1 GLN 16 HA 0.04 0.14 0.81 -0.75 4.36 4.60 2odbB1 GLN 16 HB2 0.02 0.01 -0.00 -0.04 2.15 2.14 2odbB1 GLN 16 HB3 0.02 -0.05 0.04 -0.04 2.02 2.00 2odbB1 GLN 16 HG2 0.02 0.02 -0.07 -0.04 2.40 2.33 2odbB1 GLN 16 HG3 0.02 0.15 -0.39 -0.04 2.39 2.12 2odbB1 GLN 16 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 2odbB1 GLN 16 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 2odbB1 ASN 17 H 0.05 0.12 0.12 -0.55 8.53 8.28 2odbB1 ASN 17 HA 0.05 0.03 0.34 -0.75 4.76 4.43 2odbB1 ASN 17 HB2 0.02 -0.04 -0.08 -0.04 2.88 2.74 2odbB1 ASN 17 HB3 0.02 0.13 0.01 -0.04 2.79 2.91 2odbB1 ASN 17 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 2odbB1 ASN 17 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 2odbB1 PHE 18 H 0.20 0.01 -0.07 -0.55 8.34 7.93 2odbB1 PHE 18 HA -0.00 0.07 0.35 -0.75 4.62 4.28 2odbB1 PHE 18 HB2 -0.01 0.02 -0.02 -0.04 3.15 3.10 2odbB1 PHE 18 HB3 -0.00 -0.04 0.07 -0.04 3.06 3.04 2odbB1 PHE 18 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 2odbB1 PHE 18 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 2odbB1 PHE 18 HZ -0.18 -0.00 -0.09 -0.04 7.32 7.01 2odbB1 GLN 19 H -0.48 0.24 0.19 -0.55 8.47 7.87 2odbB1 GLN 19 HA -0.36 0.12 0.72 -0.75 4.36 4.08 2odbB1 GLN 19 HB2 -0.15 -0.00 0.08 -0.04 2.15 2.03 2odbB1 GLN 19 HB3 -0.15 -0.01 -0.08 -0.04 2.02 1.74 2odbB1 HIS 20 H -0.25 0.22 0.03 -0.55 8.41 7.86 2odbB1 HIS 20 HA -0.25 0.10 0.77 -0.75 4.63 4.49 2odbB1 HIS 20 HB2 -0.11 -0.01 0.03 -0.04 3.26 3.14 2odbB1 HIS 20 HB3 -0.08 0.02 0.14 -0.04 3.20 3.24 2odbB1 HIS 20 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.83 2odbB1 HIS 20 HE1 -0.20 -0.01 -0.03 -0.04 7.75 7.47 2odbB1 ARG 21 H 0.01 0.16 0.07 -0.55 8.46 8.14 2odbB1 ARG 21 HA -0.08 0.14 0.46 -0.75 4.34 4.11 2odbB1 ARG 21 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 2odbB1 ARG 21 HB3 -0.05 0.01 0.00 -0.04 1.80 1.72 2odbB1 ARG 21 HG2 -0.07 -0.00 -0.15 -0.04 1.67 1.40 2odbB1 ARG 21 HG3 -0.08 0.10 -0.08 -0.04 1.67 1.57 2odbB1 ARG 21 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2odbB1 ARG 21 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 2odbB1 VAL 22 H -0.00 0.11 0.10 -0.55 8.24 7.90 2odbB1 VAL 22 HA -0.10 0.21 0.86 -0.75 4.13 4.35 2odbB1 VAL 22 HB -0.07 -0.04 0.10 -0.04 2.12 2.07 2odbB1 VAL 22 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 2odbB1 VAL 22 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.70 2odbB1 HIS 23 H -0.08 0.24 0.02 -0.55 8.41 8.04 2odbB1 HIS 23 HA -0.03 0.12 0.71 -0.75 4.63 4.68 2odbB1 HIS 23 HB2 -0.44 0.01 -0.06 -0.04 3.26 2.72 2odbB1 HIS 23 HB3 -0.19 -0.02 0.10 -0.04 3.20 3.04 2odbB1 HIS 23 HD2 -0.02 -0.04 -0.10 -0.04 6.97 6.77 2odbB1 HIS 23 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.73 2odbB1 THR 24 H -0.22 0.09 0.04 -0.55 8.28 7.64 2odbB1 THR 24 HA -0.19 0.30 0.84 -0.75 4.39 4.58 2odbB1 THR 24 HB -0.27 -0.06 0.06 -0.04 4.32 4.01 2odbB1 THR 24 HG23 -0.11 -0.01 -0.19 -0.04 1.22 0.88 2odbB1 SER 25 H -0.07 0.49 0.29 -0.55 8.46 8.62 2odbB1 SER 25 HA 0.06 0.11 0.54 -0.75 4.49 4.45 2odbB1 SER 25 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 2odbB1 SER 25 HB3 -0.10 0.05 -0.07 -0.04 3.93 3.77 2odbB1 PHE 26 H 0.22 0.17 0.11 -0.55 8.34 8.29 2odbB1 PHE 26 HA -0.42 0.08 0.71 -0.75 4.62 4.23 2odbB1 PHE 26 HB2 -0.42 0.01 0.03 -0.04 3.15 2.73 2odbB1 PHE 26 HB3 -0.15 0.01 0.07 -0.04 3.06 2.95 2odbB1 PHE 26 HD2 -1.13 -0.03 -0.21 -0.04 7.28 5.87 2odbB1 PHE 26 HE2 -0.22 0.04 -0.19 -0.04 7.38 6.98 2odbB1 PHE 26 HZ -0.12 0.10 -0.18 -0.04 7.32 7.07 2odbB1 ASP 27 H -0.69 0.70 0.06 -0.55 8.40 7.93 2odbB1 ASP 27 HA -0.16 0.20 0.80 -0.75 4.63 4.72 2odbB1 ASP 27 HB2 -0.15 0.04 0.02 -0.04 2.71 2.58 2odbB1 ASP 27 HB3 -0.27 0.11 0.22 -0.04 2.70 2.72 2odbB1 PRO 28 HA -0.14 0.08 0.34 -0.51 4.44 4.22 2odbB1 PRO 28 HB2 0.02 0.07 -0.08 -0.04 2.28 2.26 2odbB1 PRO 28 HB3 0.12 0.05 0.05 -0.04 2.02 2.20 2odbB1 PRO 28 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2odbB1 PRO 28 HG3 0.05 0.08 0.05 -0.04 2.03 2.16 2odbB1 PRO 28 HD2 -0.05 0.09 0.26 -0.04 3.68 3.95 2odbB1 PRO 28 HD3 0.04 0.26 0.04 -0.04 3.65 3.95 2odbB1 LYS 29 H -0.08 0.08 -0.17 -0.55 8.42 7.69 2odbB1 LYS 29 HA -0.04 0.11 0.50 -0.75 4.32 4.14 2odbB1 LYS 29 HB2 -0.06 -0.08 0.08 -0.04 1.87 1.76 2odbB1 LYS 29 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 2odbB1 LYS 29 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 2odbB1 LYS 29 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 2odbB1 GLU 30 H -0.13 0.02 -0.13 -0.55 8.60 7.81 2odbB1 GLU 30 HA -0.07 0.11 0.52 -0.75 4.29 4.10 2odbB1 GLU 30 HB2 -0.16 0.01 0.05 -0.04 2.09 1.95 2odbB1 GLU 30 HB3 -0.09 0.03 -0.02 -0.04 1.99 1.87 2odbB1 GLU 30 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.27 2odbB1 GLU 30 HG3 -0.07 -0.10 -0.02 -0.04 2.34 2.11 2odbB1 GLY 31 H -0.29 0.37 -0.10 -0.55 8.43 7.86 2odbB1 GLY 31 HA2 -0.29 -0.07 0.25 -0.51 4.01 3.39 2odbB1 GLY 31 HA3 -0.07 0.08 0.32 -0.51 4.01 3.83 2odbB1 LYS 32 H -0.72 0.30 0.04 -0.55 8.42 7.48 2odbB1 LYS 32 HA -0.09 0.05 0.40 -0.75 4.32 3.93 2odbB1 LYS 32 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 2odbB1 LYS 32 HB3 -0.04 0.21 -0.08 -0.04 1.79 1.84 2odbB1 LYS 32 HG2 -0.14 -0.11 -0.30 -0.04 1.46 0.87 2odbB1 LYS 32 HG3 -0.09 0.07 -0.30 -0.04 1.46 1.10 2odbB1 LYS 32 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 2odbB1 LYS 32 HD3 -0.03 0.06 -0.09 -0.04 1.68 1.58 2odbB1 PHE 33 H 0.16 0.15 0.11 -0.55 8.34 8.21 2odbB1 PHE 33 HA 0.03 0.15 0.90 -0.75 4.62 4.95 2odbB1 PHE 33 HB2 0.15 -0.02 0.05 -0.04 3.15 3.29 2odbB1 PHE 33 HB3 0.12 0.06 -0.02 -0.04 3.06 3.18 2odbB1 PHE 33 HD2 0.21 0.05 -0.17 -0.04 7.28 7.34 2odbB1 PHE 33 HE2 0.16 0.02 -0.07 -0.04 7.38 7.45 2odbB1 PHE 33 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2odbB1 VAL 34 H 0.09 0.73 0.43 -0.55 8.24 8.94 2odbB1 VAL 34 HA 0.02 0.13 0.77 -0.75 4.13 4.29 2odbB1 VAL 34 HB -0.03 -0.05 0.11 -0.04 2.12 2.12 2odbB1 VAL 34 HG13 -0.07 0.04 -0.22 -0.04 0.97 0.67 2odbB1 VAL 34 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 2odbB1 GLY 35 H -0.02 0.14 0.15 -0.55 8.43 8.15 2odbB1 GLY 35 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 2odbB1 GLY 35 HA3 -0.07 0.26 0.53 -0.51 4.01 4.22 2odbB1 LEU 36 H -0.03 0.03 -0.21 -0.55 8.37 7.62 2odbB1 LEU 36 HA -0.24 0.13 0.34 -0.75 4.35 3.83 2odbB1 LEU 36 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.52 2odbB1 LEU 36 HB3 0.02 0.06 -0.15 -0.04 1.64 1.53 2odbB1 LEU 36 HG 0.12 -0.03 -0.35 -0.04 1.64 1.35 2odbB1 LEU 36 HD13 0.17 0.00 -0.16 -0.04 0.93 0.90 2odbB1 LEU 36 HD23 0.18 -0.01 -0.12 -0.04 0.89 0.90 2odbB1 PRO 37 HA -0.14 0.20 0.64 -0.51 4.44 4.63 2odbB1 PRO 37 HB2 -0.20 -0.21 0.03 -0.04 2.28 1.86 2odbB1 PRO 37 HB3 -0.20 0.10 0.12 -0.04 2.02 2.00 2odbB1 PRO 37 HG2 -1.64 0.04 0.09 -0.04 2.03 0.48 2odbB1 PRO 37 HG3 -0.59 0.10 0.09 -0.04 2.03 1.60 2odbB1 PRO 37 HD2 -0.98 0.04 0.18 -0.04 3.68 2.88 2odbB1 PRO 37 HD3 -0.66 0.23 0.18 -0.04 3.65 3.36 2odbB1 PRO 38 HA 0.03 0.09 0.34 -0.51 4.44 4.38 2odbB1 PRO 38 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 2odbB1 PRO 38 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2odbB1 PRO 38 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2odbB1 PRO 38 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 2odbB1 PRO 38 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 2odbB1 PRO 38 HD3 -0.05 0.22 0.27 -0.04 3.65 4.05 2odbB1 GLN 39 H 0.10 0.09 -0.29 -0.55 8.47 7.82 2odbB1 GLN 39 HA 0.08 0.17 0.53 -0.75 4.36 4.38 2odbB1 GLN 39 HB2 0.08 0.06 0.05 -0.04 2.15 2.30 2odbB1 GLN 39 HB3 0.08 0.01 0.02 -0.04 2.02 2.09 2odbB1 GLN 39 HG2 0.35 0.02 -0.19 -0.04 2.40 2.54 2odbB1 GLN 39 HG3 0.14 0.05 -0.06 -0.04 2.39 2.48 2odbB1 GLN 39 HE21 0.07 0.01 -0.00 -0.04 6.97 7.01 2odbB1 GLN 39 HE22 0.12 0.04 -0.02 -0.04 7.69 7.79 2odbB1 TRP 40 H 0.39 0.12 -0.21 -0.55 7.97 7.72 2odbB1 TRP 40 HA -0.04 0.13 0.60 -0.75 4.62 4.57 2odbB1 TRP 40 HB2 -0.04 0.15 0.09 -0.04 3.23 3.39 2odbB1 TRP 40 HB3 -0.07 -0.01 -0.08 -0.04 3.23 3.03 2odbB1 TRP 40 HD1 -0.03 -0.11 -0.07 -0.04 7.22 6.97 2odbB1 TRP 40 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.12 2odbB1 TRP 40 HE3 -0.22 -0.01 -0.05 -0.04 7.59 7.26 2odbB1 TRP 40 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 2odbB1 TRP 40 HZ3 -0.35 -0.00 -0.05 -0.04 7.13 6.69 2odbB1 TRP 40 HH2 -0.10 0.01 -0.02 -0.04 7.19 7.04 2odbB1 GLN 41 H 0.17 0.51 -0.13 -0.55 8.47 8.47 2odbB1 GLN 41 HA 0.12 -0.02 0.40 -0.75 4.36 4.10 2odbB1 GLN 41 HB2 0.07 0.14 0.10 -0.04 2.15 2.41 2odbB1 GLN 41 HB3 0.05 0.05 -0.11 -0.04 2.02 1.98 2odbB1 GLN 41 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.36 2odbB1 GLN 41 HG3 0.05 0.02 -0.20 -0.04 2.39 2.22 2odbB1 GLN 41 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2odbB1 GLN 41 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2odbB1 ASN 42 H 0.07 0.35 -0.26 -0.55 8.53 8.14 2odbB1 ASN 42 HA 0.04 0.23 0.56 -0.75 4.76 4.84 2odbB1 ASN 42 HB2 0.02 0.00 0.13 -0.04 2.88 3.00 2odbB1 ASN 42 HB3 0.03 -0.03 0.06 -0.04 2.79 2.82 2odbB1 ASN 42 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 2odbB1 ASN 42 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2odbB1 ILE 43 H 0.05 0.29 -0.70 -0.55 8.25 7.34 2odbB1 ILE 43 HA -0.00 0.14 0.84 -0.75 4.18 4.41 2odbB1 ILE 43 HB -0.04 0.11 0.17 -0.04 1.89 2.08 2odbB1 ILE 43 HG12 -0.01 0.17 -0.04 -0.04 1.49 1.57 2odbB1 ILE 43 HG13 -0.09 -0.08 0.02 -0.04 1.21 1.02 2odbB1 ILE 43 HG23 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2odbB1 ILE 43 HD13 -0.02 0.03 0.00 -0.04 0.88 0.85 2odbB1 LEU 44 H 0.06 0.28 0.11 -0.55 8.37 8.28 2odbB1 LEU 44 HA 0.05 0.15 0.65 -0.75 4.35 4.45 2odbB1 LEU 44 HB2 0.13 -0.01 0.04 -0.04 1.64 1.76 2odbB1 LEU 44 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.70 2odbB1 LEU 44 HG -0.02 0.02 -0.08 -0.04 1.64 1.53 2odbB1 LEU 44 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 2odbB1 LEU 44 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 2odbB1 ASP 45 H 0.07 0.71 0.17 -0.55 8.40 8.80 2odbB1 ASP 45 HA 0.06 0.17 0.61 -0.75 4.63 4.71 2odbB1 ASP 45 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 2odbB1 ASP 45 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74