============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 -6.300 -49.209 -22.963 -99.200 -91.000 HIS 10 0.900 -0.567 -47.198 -25.820 -99.200 -91.000 HIS 13 0.900 3.152 -45.993 -29.878 -99.200 -91.000 PHE 16 1.000 14.693 -48.274 -35.624 -99.200 -91.000 HIS 19 0.900 14.876 -38.683 -40.034 -99.200 -91.000 PHE 23 1.000 14.431 -50.646 -31.208 -99.200 -91.000 TRP 30 1.040 12.482 -53.568 -22.190 -99.200 -91.000 TRP6 30 1.020 11.063 -53.937 -24.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov2N1 GLU 10 HA 0.00 -0.06 0.17 -0.75 4.29 3.65 2ov2N1 ILE 11 H 0.00 0.17 0.09 -0.55 8.25 7.96 2ov2N1 ILE 11 HA 0.01 0.12 0.83 -0.75 4.18 4.38 2ov2N1 ILE 11 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 2ov2N1 ILE 11 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 2ov2N1 ILE 11 HG13 0.00 -0.04 -0.26 -0.04 1.21 0.87 2ov2N1 ILE 11 HG23 0.01 0.06 -0.05 -0.04 0.93 0.90 2ov2N1 ILE 11 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2ov2N1 SER 12 H 0.01 0.10 0.07 -0.55 8.46 8.09 2ov2N1 SER 12 HA 0.00 0.08 0.52 -0.75 4.49 4.34 2ov2N1 SER 12 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 2ov2N1 SER 12 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2ov2N1 ALA 13 H 0.01 0.05 0.14 -0.55 8.40 8.05 2ov2N1 ALA 13 HA 0.01 0.13 0.67 -0.75 4.34 4.39 2ov2N1 ALA 13 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2ov2N1 PRO 14 HA 0.03 0.07 0.43 -0.51 4.44 4.45 2ov2N1 PRO 14 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 2ov2N1 PRO 14 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2ov2N1 PRO 14 HG2 0.01 0.00 0.06 -0.04 2.03 2.07 2ov2N1 PRO 14 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2ov2N1 PRO 14 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2ov2N1 PRO 14 HD3 0.01 0.17 0.21 -0.04 3.65 4.01 2ov2N1 SER 15 H 0.04 0.23 0.18 -0.55 8.46 8.36 2ov2N1 SER 15 HA 0.05 0.11 0.53 -0.75 4.49 4.43 2ov2N1 SER 15 HB2 0.03 -0.11 0.15 -0.04 3.95 3.98 2ov2N1 SER 15 HB3 0.02 0.12 -0.06 -0.04 3.93 3.97 2ov2N1 ASN 16 H 0.05 0.13 0.12 -0.55 8.53 8.29 2ov2N1 ASN 16 HA 0.05 0.04 0.33 -0.75 4.76 4.42 2ov2N1 ASN 16 HB2 0.02 0.12 0.06 -0.04 2.88 3.04 2ov2N1 ASN 16 HB3 0.01 0.01 0.15 -0.04 2.79 2.93 2ov2N1 ASN 16 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2ov2N1 ASN 16 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 2ov2N1 PHE 17 H 0.20 -0.01 -0.19 -0.55 8.34 7.78 2ov2N1 PHE 17 HA 0.00 0.08 0.36 -0.75 4.62 4.31 2ov2N1 PHE 17 HB2 -0.00 0.02 -0.02 -0.04 3.15 3.11 2ov2N1 PHE 17 HB3 0.00 -0.04 0.04 -0.04 3.06 3.01 2ov2N1 PHE 17 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 2ov2N1 PHE 17 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 2ov2N1 PHE 17 HZ -0.10 -0.01 -0.10 -0.04 7.32 7.07 2ov2N1 GLU 18 H -0.58 0.24 0.22 -0.55 8.60 7.93 2ov2N1 GLU 18 HA -0.37 0.12 0.55 -0.75 4.29 3.83 2ov2N1 GLU 18 HB2 -0.18 -0.02 0.04 -0.04 2.09 1.88 2ov2N1 GLU 18 HB3 -0.15 -0.01 -0.08 -0.04 1.99 1.71 2ov2N1 GLU 18 HG2 -0.08 0.04 -0.00 -0.04 2.34 2.25 2ov2N1 GLU 18 HG3 -0.09 0.19 -0.50 -0.04 2.34 1.91 2ov2N1 HIS 19 H -0.18 0.23 0.03 -0.55 8.41 7.94 2ov2N1 HIS 19 HA -0.24 0.12 0.85 -0.75 4.63 4.60 2ov2N1 HIS 19 HB2 -0.04 0.00 -0.01 -0.04 3.26 3.17 2ov2N1 HIS 19 HB3 -0.05 0.01 0.14 -0.04 3.20 3.26 2ov2N1 HIS 19 HD2 -0.01 -0.11 -0.07 -0.04 6.97 6.73 2ov2N1 HIS 19 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 2ov2N1 ARG 20 H 0.03 0.17 0.09 -0.55 8.46 8.19 2ov2N1 ARG 20 HA -0.08 0.14 0.35 -0.75 4.34 3.98 2ov2N1 ARG 20 HB2 -0.06 -0.00 0.05 -0.04 1.90 1.85 2ov2N1 ARG 20 HB3 -0.07 -0.00 0.02 -0.04 1.80 1.70 2ov2N1 ARG 20 HG2 -0.10 -0.06 -0.27 -0.04 1.67 1.20 2ov2N1 ARG 20 HG3 -0.09 0.08 -0.03 -0.04 1.67 1.60 2ov2N1 ARG 20 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.11 2ov2N1 ARG 20 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.08 2ov2N1 VAL 21 H 0.05 0.13 0.06 -0.55 8.24 7.94 2ov2N1 VAL 21 HA -0.09 0.19 0.76 -0.75 4.13 4.24 2ov2N1 VAL 21 HB -0.10 -0.04 0.08 -0.04 2.12 2.02 2ov2N1 VAL 21 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 2ov2N1 VAL 21 HG23 -0.18 -0.02 -0.18 -0.04 0.95 0.53 2ov2N1 HIS 22 H -0.03 0.27 0.01 -0.55 8.41 8.12 2ov2N1 HIS 22 HA 0.10 0.12 0.64 -0.75 4.63 4.74 2ov2N1 HIS 22 HB2 -0.29 0.01 -0.01 -0.04 3.26 2.93 2ov2N1 HIS 22 HB3 -0.13 -0.02 0.11 -0.04 3.20 3.12 2ov2N1 HIS 22 HD2 0.02 -0.05 -0.14 -0.04 6.97 6.75 2ov2N1 HIS 22 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.77 2ov2N1 THR 23 H -0.14 0.12 0.05 -0.55 8.28 7.76 2ov2N1 THR 23 HA -0.05 0.27 0.81 -0.75 4.39 4.66 2ov2N1 THR 23 HB 0.01 -0.07 0.06 -0.04 4.32 4.28 2ov2N1 THR 23 HG23 0.16 0.04 -0.08 -0.04 1.22 1.30 2ov2N1 GLY 24 H 0.06 0.55 0.23 -0.55 8.43 8.71 2ov2N1 GLY 24 HA2 0.05 0.20 0.74 -0.51 4.01 4.49 2ov2N1 GLY 24 HA3 0.04 -0.01 0.31 -0.51 4.01 3.85 2ov2N1 PHE 25 H 0.16 0.27 0.13 -0.55 8.34 8.34 2ov2N1 PHE 25 HA -0.07 0.16 0.76 -0.75 4.62 4.71 2ov2N1 PHE 25 HB2 -0.04 0.06 -0.24 -0.04 3.15 2.88 2ov2N1 PHE 25 HB3 -0.05 -0.02 -0.02 -0.04 3.06 2.94 2ov2N1 PHE 25 HD2 -0.72 -0.04 -0.26 -0.04 7.28 6.22 2ov2N1 PHE 25 HE2 -0.48 0.04 -0.24 -0.04 7.38 6.66 2ov2N1 PHE 25 HZ -0.20 0.09 -0.18 -0.04 7.32 6.98 2ov2N1 ASP 26 H -0.66 0.76 0.19 -0.55 8.40 8.13 2ov2N1 ASP 26 HA -0.09 0.12 0.88 -0.75 4.63 4.78 2ov2N1 ASP 26 HB2 -0.10 0.05 0.01 -0.04 2.71 2.63 2ov2N1 ASP 26 HB3 -0.24 0.09 0.16 -0.04 2.70 2.66 2ov2N1 GLN 27 H -0.04 0.24 0.17 -0.55 8.47 8.29 2ov2N1 GLN 27 HA -0.04 0.12 0.39 -0.75 4.36 4.08 2ov2N1 GLN 27 HB2 -0.10 -0.02 0.12 -0.04 2.15 2.11 2ov2N1 GLN 27 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 2ov2N1 GLN 27 HG2 0.11 0.02 0.02 -0.04 2.40 2.51 2ov2N1 GLN 27 HG3 0.04 0.04 0.03 -0.04 2.39 2.45 2ov2N1 GLN 27 HE21 0.08 0.02 -0.06 -0.04 6.97 6.98 2ov2N1 GLN 27 HE22 0.17 0.02 -0.05 -0.04 7.69 7.79 2ov2N1 HIS 28 H 0.02 0.04 -0.07 -0.55 8.41 7.85 2ov2N1 HIS 28 HA -0.04 0.10 0.39 -0.75 4.63 4.33 2ov2N1 HIS 28 HB2 -0.07 -0.08 0.05 -0.04 3.26 3.12 2ov2N1 HIS 28 HB3 -0.04 0.07 -0.04 -0.04 3.20 3.15 2ov2N1 HIS 28 HD2 -0.02 0.04 0.02 -0.04 6.97 6.97 2ov2N1 HIS 28 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2ov2N1 GLU 29 H -0.06 0.02 -0.29 -0.55 8.60 7.72 2ov2N1 GLU 29 HA -0.03 0.24 0.78 -0.75 4.29 4.53 2ov2N1 GLU 29 HB2 -0.08 -0.06 0.00 -0.04 2.09 1.91 2ov2N1 GLU 29 HB3 -0.06 0.04 0.07 -0.04 1.99 2.00 2ov2N1 GLU 29 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.30 2ov2N1 GLU 29 HG3 -0.01 -0.10 -0.19 -0.04 2.34 2.00 2ov2N1 GLN 30 H -0.20 0.11 -0.29 -0.55 8.47 7.55 2ov2N1 GLN 30 HA -0.36 -0.02 0.31 -0.75 4.36 3.54 2ov2N1 GLN 30 HB2 -0.03 0.12 -0.11 -0.04 2.15 2.09 2ov2N1 GLN 30 HB3 0.06 -0.04 0.19 -0.04 2.02 2.19 2ov2N1 GLN 30 HG2 -0.02 0.13 -0.13 -0.04 2.40 2.34 2ov2N1 GLN 30 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.30 2ov2N1 GLN 30 HE21 0.13 -0.14 0.05 -0.04 6.97 6.98 2ov2N1 GLN 30 HE22 -0.00 0.68 0.22 -0.04 7.69 8.54 2ov2N1 LYS 31 H -0.73 0.27 0.01 -0.55 8.42 7.41 2ov2N1 LYS 31 HA -0.15 0.18 0.88 -0.75 4.32 4.48 2ov2N1 LYS 31 HB2 -0.16 -0.12 -0.12 -0.04 1.87 1.43 2ov2N1 LYS 31 HB3 -0.05 0.10 -0.06 -0.04 1.79 1.74 2ov2N1 LYS 31 HG2 0.01 -0.12 0.05 -0.04 1.46 1.36 2ov2N1 LYS 31 HG3 -0.06 0.31 -0.31 -0.04 1.46 1.36 2ov2N1 PHE 32 H 0.12 0.10 0.12 -0.55 8.34 8.12 2ov2N1 PHE 32 HA 0.18 0.17 0.76 -0.75 4.62 4.98 2ov2N1 PHE 32 HB2 0.14 -0.06 0.03 -0.04 3.15 3.21 2ov2N1 PHE 32 HB3 0.15 0.08 0.02 -0.04 3.06 3.27 2ov2N1 PHE 32 HD2 0.21 0.05 0.01 -0.04 7.28 7.50 2ov2N1 PHE 32 HE2 0.06 0.03 -0.05 -0.04 7.38 7.37 2ov2N1 PHE 32 HZ -0.05 0.00 -0.05 -0.04 7.32 7.18 2ov2N1 THR 33 H 0.20 0.56 0.16 -0.55 8.28 8.64 2ov2N1 THR 33 HA 0.06 0.18 0.81 -0.75 4.39 4.69 2ov2N1 THR 33 HB 0.02 0.02 0.04 -0.04 4.32 4.36 2ov2N1 THR 33 HG23 -0.03 0.03 -0.20 -0.04 1.22 0.97 2ov2N1 GLY 34 H 0.03 0.15 0.12 -0.55 8.43 8.19 2ov2N1 GLY 34 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2ov2N1 GLY 34 HA3 -0.00 0.22 0.46 -0.51 4.01 4.17 2ov2N1 LEU 35 H 0.04 0.02 -0.27 -0.55 8.37 7.62 2ov2N1 LEU 35 HA -0.03 0.12 0.43 -0.75 4.35 4.12 2ov2N1 LEU 35 HB2 0.07 -0.04 -0.08 -0.04 1.64 1.55 2ov2N1 LEU 35 HB3 0.10 0.09 -0.13 -0.04 1.64 1.65 2ov2N1 LEU 35 HG 0.20 -0.07 -0.25 -0.04 1.64 1.48 2ov2N1 LEU 35 HD13 0.18 -0.01 -0.19 -0.04 0.93 0.87 2ov2N1 LEU 35 HD23 0.15 0.00 -0.07 -0.04 0.89 0.93 2ov2N1 PRO 36 HA -0.30 0.11 0.65 -0.51 4.44 4.40 2ov2N1 PRO 36 HB2 -1.23 -0.14 0.06 -0.04 2.28 0.92 2ov2N1 PRO 36 HB3 -0.70 0.07 0.11 -0.04 2.02 1.46 2ov2N1 PRO 36 HG2 -3.19 0.06 0.08 -0.04 2.03 -1.06 2ov2N1 PRO 36 HG3 -0.94 0.09 0.08 -0.04 2.03 1.21 2ov2N1 PRO 36 HD2 -0.49 0.07 0.18 -0.04 3.68 3.40 2ov2N1 PRO 36 HD3 -0.48 0.22 0.16 -0.04 3.65 3.50 2ov2N1 ARG 37 H -0.13 0.20 0.15 -0.55 8.46 8.14 2ov2N1 ARG 37 HA -0.02 0.11 0.28 -0.75 4.34 3.95 2ov2N1 GLN 38 H -0.06 0.06 -0.27 -0.55 8.47 7.65 2ov2N1 GLN 38 HA 0.07 0.11 0.43 -0.75 4.36 4.22 2ov2N1 TRP 39 H 0.16 0.34 -0.33 -0.55 7.97 7.60 2ov2N1 TRP 39 HA -0.03 0.09 0.50 -0.75 4.62 4.43 2ov2N1 TRP 39 HB2 -0.04 0.15 0.06 -0.04 3.23 3.36 2ov2N1 TRP 39 HB3 -0.07 -0.01 0.00 -0.04 3.23 3.11 2ov2N1 TRP 39 HD1 -0.03 -0.08 -0.29 -0.04 7.22 6.77 2ov2N1 TRP 39 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.11 2ov2N1 TRP 39 HE3 -0.15 0.00 -0.00 -0.04 7.59 7.40 2ov2N1 TRP 39 HZ2 -0.03 0.01 -0.00 -0.04 7.44 7.37 2ov2N1 TRP 39 HZ3 -0.13 0.01 -0.01 -0.04 7.13 6.96 2ov2N1 TRP 39 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.11 2ov2N1 GLN 40 H 0.14 0.28 -0.23 -0.55 8.47 8.12 2ov2N1 GLN 40 HA 0.11 0.04 0.37 -0.75 4.36 4.12 2ov2N1 GLN 40 HB2 0.06 0.14 0.15 -0.04 2.15 2.45 2ov2N1 GLN 40 HB3 0.05 0.02 -0.04 -0.04 2.02 2.02 2ov2N1 GLN 40 HG2 0.04 -0.00 -0.01 -0.04 2.40 2.39 2ov2N1 GLN 40 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 2ov2N1 GLN 40 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 2ov2N1 GLN 40 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2ov2N1 SER 41 H 0.09 0.16 -0.46 -0.55 8.46 7.70 2ov2N1 SER 41 HA 0.05 0.15 0.68 -0.75 4.49 4.61 2ov2N1 SER 41 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 2ov2N1 SER 41 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 2ov2N1 LEU 42 H 0.07 0.43 -0.10 -0.55 8.37 8.22 2ov2N1 LEU 42 HA -0.00 0.13 0.81 -0.75 4.35 4.53 2ov2N1 LEU 42 HB2 -0.04 0.02 0.18 -0.04 1.64 1.76 2ov2N1 LEU 42 HB3 -0.10 -0.05 0.04 -0.04 1.64 1.49 2ov2N1 LEU 42 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 2ov2N1 LEU 42 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 2ov2N1 LEU 42 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2ov2N1 ILE 43 H 0.06 0.54 0.06 -0.55 8.25 8.36 2ov2N1 ILE 43 HA 0.05 0.12 0.67 -0.75 4.18 4.26 2ov2N1 ILE 43 HB -0.09 0.01 -0.20 -0.04 1.89 1.57 2ov2N1 ILE 43 HG12 0.21 -0.03 -0.03 -0.04 1.49 1.60 2ov2N1 ILE 43 HG13 0.12 0.00 0.14 -0.04 1.21 1.43 2ov2N1 ILE 43 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 2ov2N1 ILE 43 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 2ov2N1 GLU 44 H 0.15 0.22 0.04 -0.55 8.60 8.47 2ov2N1 GLU 44 HA 0.16 0.25 0.63 -0.75 4.29 4.59