============================================================================= 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 -14.229 -7.595 72.107 -99.200 -91.000 HIS 10 0.900 -9.688 -3.023 70.550 -99.200 -91.000 HIS 13 0.900 -7.006 1.217 67.574 -99.200 -91.000 PHE 16 1.000 2.729 5.263 59.972 -99.200 -91.000 HIS 19 0.900 1.154 15.603 62.232 -99.200 -91.000 PHE 23 1.000 3.688 0.832 61.957 -99.200 -91.000 TRP 30 1.040 4.688 -7.104 67.468 -99.200 -91.000 TRP6 30 1.020 2.723 -6.664 66.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov2L1 GLU 10 HA 0.00 -0.07 0.18 -0.75 4.29 3.65 2ov2L1 ILE 11 H 0.00 0.14 0.10 -0.55 8.25 7.94 2ov2L1 ILE 11 HA 0.00 0.16 0.94 -0.75 4.18 4.53 2ov2L1 ILE 11 HB 0.00 -0.04 0.09 -0.04 1.89 1.91 2ov2L1 ILE 11 HG12 0.01 0.04 -0.04 -0.04 1.49 1.45 2ov2L1 ILE 11 HG13 0.00 -0.05 -0.24 -0.04 1.21 0.88 2ov2L1 ILE 11 HG23 0.01 0.06 -0.03 -0.04 0.93 0.92 2ov2L1 ILE 11 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 2ov2L1 SER 12 H 0.01 0.11 0.09 -0.55 8.46 8.12 2ov2L1 SER 12 HA 0.00 0.07 0.51 -0.75 4.49 4.32 2ov2L1 SER 12 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2ov2L1 SER 12 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2ov2L1 ALA 13 H 0.00 0.04 0.14 -0.55 8.40 8.04 2ov2L1 ALA 13 HA 0.01 0.10 0.60 -0.75 4.34 4.29 2ov2L1 ALA 13 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2ov2L1 PRO 14 HA 0.02 0.08 0.52 -0.51 4.44 4.55 2ov2L1 PRO 14 HB2 0.05 0.03 -0.04 -0.04 2.28 2.27 2ov2L1 PRO 14 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2ov2L1 PRO 14 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 2ov2L1 PRO 14 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2ov2L1 PRO 14 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2ov2L1 PRO 14 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2ov2L1 SER 15 H 0.03 0.21 0.17 -0.55 8.46 8.33 2ov2L1 SER 15 HA 0.04 0.15 0.74 -0.75 4.49 4.66 2ov2L1 SER 15 HB2 0.03 -0.08 0.13 -0.04 3.95 3.98 2ov2L1 SER 15 HB3 0.02 0.09 -0.12 -0.04 3.93 3.88 2ov2L1 ASN 16 H 0.05 0.14 0.13 -0.55 8.53 8.30 2ov2L1 ASN 16 HA 0.05 0.04 0.33 -0.75 4.76 4.43 2ov2L1 ASN 16 HB2 0.02 0.13 -0.17 -0.04 2.88 2.82 2ov2L1 ASN 16 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2ov2L1 ASN 16 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2ov2L1 ASN 16 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 2ov2L1 PHE 17 H 0.20 -0.01 -0.21 -0.55 8.34 7.76 2ov2L1 PHE 17 HA 0.00 0.08 0.44 -0.75 4.62 4.38 2ov2L1 PHE 17 HB2 -0.00 0.03 -0.02 -0.04 3.15 3.11 2ov2L1 PHE 17 HB3 0.00 -0.05 0.04 -0.04 3.06 3.01 2ov2L1 PHE 17 HD2 -0.00 -0.00 -0.11 -0.04 7.28 7.12 2ov2L1 PHE 17 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.22 2ov2L1 PHE 17 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.04 2ov2L1 GLU 18 H -0.54 0.23 0.22 -0.55 8.60 7.97 2ov2L1 GLU 18 HA -0.40 0.12 0.67 -0.75 4.29 3.93 2ov2L1 HIS 19 H -0.22 0.22 0.04 -0.55 8.41 7.91 2ov2L1 HIS 19 HA -0.22 0.11 0.82 -0.75 4.63 4.58 2ov2L1 HIS 19 HB2 -0.01 -0.00 0.03 -0.04 3.26 3.24 2ov2L1 HIS 19 HB3 -0.05 0.01 0.15 -0.04 3.20 3.28 2ov2L1 HIS 19 HD2 0.00 -0.13 -0.11 -0.04 6.97 6.69 2ov2L1 HIS 19 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.62 2ov2L1 ARG 20 H 0.04 0.17 0.07 -0.55 8.46 8.19 2ov2L1 ARG 20 HA -0.06 0.13 0.38 -0.75 4.34 4.03 2ov2L1 VAL 21 H 0.11 0.14 0.07 -0.55 8.24 8.00 2ov2L1 VAL 21 HA -0.07 0.21 0.89 -0.75 4.13 4.41 2ov2L1 VAL 21 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 2ov2L1 VAL 21 HG13 -0.16 0.00 -0.14 -0.04 0.97 0.63 2ov2L1 VAL 21 HG23 -0.15 -0.02 -0.16 -0.04 0.95 0.58 2ov2L1 HIS 22 H -0.01 0.27 0.03 -0.55 8.41 8.16 2ov2L1 HIS 22 HA 0.11 0.12 0.73 -0.75 4.63 4.83 2ov2L1 HIS 22 HB2 -0.23 0.01 -0.05 -0.04 3.26 2.96 2ov2L1 HIS 22 HB3 -0.12 -0.02 0.10 -0.04 3.20 3.11 2ov2L1 HIS 22 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 2ov2L1 HIS 22 HE1 0.10 -0.03 -0.01 -0.04 7.75 7.76 2ov2L1 THR 23 H -0.10 0.11 0.08 -0.55 8.28 7.81 2ov2L1 THR 23 HA -0.07 0.30 0.79 -0.75 4.39 4.65 2ov2L1 THR 23 HB 0.03 -0.06 0.07 -0.04 4.32 4.31 2ov2L1 THR 23 HG23 0.13 0.01 -0.09 -0.04 1.22 1.23 2ov2L1 GLY 24 H 0.05 0.71 0.34 -0.55 8.43 8.99 2ov2L1 GLY 24 HA2 0.05 0.18 0.74 -0.51 4.01 4.47 2ov2L1 GLY 24 HA3 0.03 0.00 0.32 -0.51 4.01 3.86 2ov2L1 PHE 25 H 0.17 0.28 0.17 -0.55 8.34 8.40 2ov2L1 PHE 25 HA -0.04 0.17 0.79 -0.75 4.62 4.78 2ov2L1 PHE 25 HB2 -0.00 0.04 -0.22 -0.04 3.15 2.93 2ov2L1 PHE 25 HB3 -0.03 -0.02 -0.03 -0.04 3.06 2.93 2ov2L1 PHE 25 HD2 -0.66 -0.04 -0.24 -0.04 7.28 6.30 2ov2L1 PHE 25 HE2 -0.53 0.03 -0.23 -0.04 7.38 6.61 2ov2L1 PHE 25 HZ -0.22 0.11 -0.21 -0.04 7.32 6.97 2ov2L1 ASP 26 H -0.72 0.82 0.20 -0.55 8.40 8.15 2ov2L1 ASP 26 HA -0.08 0.14 0.93 -0.75 4.63 4.86 2ov2L1 ASP 26 HB2 -0.11 0.06 0.01 -0.04 2.71 2.63 2ov2L1 ASP 26 HB3 -0.26 0.08 0.19 -0.04 2.70 2.67 2ov2L1 GLN 27 H -0.01 0.24 0.13 -0.55 8.47 8.28 2ov2L1 GLN 27 HA -0.03 0.12 0.40 -0.75 4.36 4.10 2ov2L1 GLN 27 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.12 2ov2L1 GLN 27 HB3 -0.03 0.07 0.04 -0.04 2.02 2.05 2ov2L1 GLN 27 HG2 0.13 -0.01 0.00 -0.04 2.40 2.48 2ov2L1 GLN 27 HG3 0.04 0.03 0.02 -0.04 2.39 2.45 2ov2L1 GLN 27 HE21 0.08 0.03 -0.06 -0.04 6.97 6.97 2ov2L1 GLN 27 HE22 0.17 0.01 -0.06 -0.04 7.69 7.77 2ov2L1 HIS 28 H 0.10 0.03 -0.11 -0.55 8.41 7.88 2ov2L1 HIS 28 HA -0.04 0.11 0.39 -0.75 4.63 4.35 2ov2L1 HIS 28 HB2 -0.06 -0.08 0.08 -0.04 3.26 3.16 2ov2L1 HIS 28 HB3 -0.04 0.07 -0.02 -0.04 3.20 3.17 2ov2L1 HIS 28 HD2 -0.02 0.04 0.01 -0.04 6.97 6.96 2ov2L1 HIS 28 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 2ov2L1 GLU 29 H -0.04 -0.01 -0.17 -0.55 8.60 7.84 2ov2L1 GLU 29 HA -0.03 0.19 0.60 -0.75 4.29 4.30 2ov2L1 GLU 29 HB2 -0.11 -0.03 0.00 -0.04 2.09 1.90 2ov2L1 GLU 29 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 2ov2L1 GLU 29 HG2 -0.03 -0.12 -0.05 -0.04 2.34 2.10 2ov2L1 GLU 29 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 2ov2L1 GLN 30 H -0.20 0.13 -0.33 -0.55 8.47 7.52 2ov2L1 GLN 30 HA -0.30 -0.02 0.28 -0.75 4.36 3.57 2ov2L1 GLN 30 HB2 -0.03 0.18 -0.05 -0.04 2.15 2.21 2ov2L1 GLN 30 HB3 0.05 -0.05 0.23 -0.04 2.02 2.21 2ov2L1 GLN 30 HG2 -0.01 0.15 -0.13 -0.04 2.40 2.37 2ov2L1 GLN 30 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.31 2ov2L1 GLN 30 HE21 0.16 -0.13 0.04 -0.04 6.97 7.00 2ov2L1 GLN 30 HE22 0.01 0.54 0.18 -0.04 7.69 8.39 2ov2L1 LYS 31 H -0.70 0.25 0.06 -0.55 8.42 7.47 2ov2L1 LYS 31 HA -0.18 0.20 0.89 -0.75 4.32 4.48 2ov2L1 LYS 31 HB2 -0.16 -0.12 -0.08 -0.04 1.87 1.47 2ov2L1 LYS 31 HB3 -0.05 0.09 -0.01 -0.04 1.79 1.77 2ov2L1 LYS 31 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.40 2ov2L1 LYS 31 HG3 -0.08 0.25 -0.43 -0.04 1.46 1.15 2ov2L1 LYS 31 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 2ov2L1 LYS 31 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 2ov2L1 LYS 31 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2ov2L1 LYS 31 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.01 2ov2L1 PHE 32 H 0.12 0.09 0.13 -0.55 8.34 8.13 2ov2L1 PHE 32 HA 0.17 0.18 0.76 -0.75 4.62 4.97 2ov2L1 PHE 32 HB2 0.14 -0.05 0.04 -0.04 3.15 3.23 2ov2L1 PHE 32 HB3 0.15 0.05 0.01 -0.04 3.06 3.23 2ov2L1 PHE 32 HD2 0.22 0.07 0.02 -0.04 7.28 7.55 2ov2L1 PHE 32 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 2ov2L1 PHE 32 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 2ov2L1 THR 33 H 0.23 0.59 0.15 -0.55 8.28 8.70 2ov2L1 THR 33 HA 0.06 0.16 0.81 -0.75 4.39 4.66 2ov2L1 THR 33 HB 0.02 0.04 -0.01 -0.04 4.32 4.33 2ov2L1 THR 33 HG23 -0.03 0.03 -0.27 -0.04 1.22 0.91 2ov2L1 GLY 34 H 0.03 0.16 0.12 -0.55 8.43 8.19 2ov2L1 GLY 34 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2ov2L1 GLY 34 HA3 -0.01 0.22 0.45 -0.51 4.01 4.15 2ov2L1 LEU 35 H 0.03 0.02 -0.18 -0.55 8.37 7.69 2ov2L1 LEU 35 HA -0.05 0.11 0.38 -0.75 4.35 4.04 2ov2L1 LEU 35 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.53 2ov2L1 LEU 35 HB3 0.07 0.10 -0.13 -0.04 1.64 1.64 2ov2L1 LEU 35 HG 0.17 -0.10 -0.27 -0.04 1.64 1.41 2ov2L1 LEU 35 HD13 0.19 -0.00 -0.21 -0.04 0.93 0.87 2ov2L1 LEU 35 HD23 0.12 0.00 -0.10 -0.04 0.89 0.87 2ov2L1 PRO 36 HA -0.29 0.10 0.61 -0.51 4.44 4.36 2ov2L1 PRO 36 HB2 -1.25 -0.12 0.03 -0.04 2.28 0.90 2ov2L1 PRO 36 HB3 -0.61 0.06 0.10 -0.04 2.02 1.53 2ov2L1 PRO 36 HG2 -2.01 0.06 0.07 -0.04 2.03 0.10 2ov2L1 PRO 36 HG3 -0.65 0.08 0.07 -0.04 2.03 1.49 2ov2L1 PRO 36 HD2 -0.81 0.06 0.18 -0.04 3.68 3.07 2ov2L1 PRO 36 HD3 -0.44 0.23 0.15 -0.04 3.65 3.55 2ov2L1 ARG 37 H -0.15 0.18 0.15 -0.55 8.46 8.09 2ov2L1 ARG 37 HA -0.04 0.12 0.28 -0.75 4.34 3.95 2ov2L1 GLN 38 H -0.11 0.07 -0.20 -0.55 8.47 7.68 2ov2L1 GLN 38 HA 0.05 0.10 0.40 -0.75 4.36 4.16 2ov2L1 TRP 39 H 0.01 0.30 -0.37 -0.55 7.97 7.37 2ov2L1 TRP 39 HA -0.02 0.11 0.56 -0.75 4.62 4.52 2ov2L1 TRP 39 HB2 -0.05 0.09 -0.02 -0.04 3.23 3.21 2ov2L1 TRP 39 HB3 -0.06 -0.01 0.06 -0.04 3.23 3.18 2ov2L1 TRP 39 HD1 -0.02 -0.04 -0.32 -0.04 7.22 6.79 2ov2L1 TRP 39 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.10 2ov2L1 TRP 39 HE3 -0.14 -0.00 -0.02 -0.04 7.59 7.39 2ov2L1 TRP 39 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.37 2ov2L1 TRP 39 HZ3 -0.12 0.01 -0.01 -0.04 7.13 6.97 2ov2L1 TRP 39 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.11 2ov2L1 GLN 40 H 0.11 0.30 -0.33 -0.55 8.47 8.00 2ov2L1 GLN 40 HA 0.11 0.11 0.45 -0.75 4.36 4.28 2ov2L1 GLN 40 HB2 0.04 0.20 0.15 -0.04 2.15 2.49 2ov2L1 GLN 40 HB3 0.05 -0.01 0.02 -0.04 2.02 2.03 2ov2L1 GLN 40 HG2 0.06 -0.03 -0.00 -0.04 2.40 2.38 2ov2L1 GLN 40 HG3 0.04 0.02 -0.12 -0.04 2.39 2.29 2ov2L1 GLN 40 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2ov2L1 GLN 40 HE22 -0.02 0.15 -0.18 -0.04 7.69 7.60 2ov2L1 SER 41 H 0.08 0.19 -0.23 -0.55 8.46 7.96 2ov2L1 SER 41 HA 0.05 0.09 0.57 -0.75 4.49 4.44 2ov2L1 SER 41 HB2 0.06 0.08 0.09 -0.04 3.95 4.14 2ov2L1 SER 41 HB3 0.04 -0.00 -0.03 -0.04 3.93 3.90 2ov2L1 LEU 42 H 0.10 0.08 -0.36 -0.55 8.37 7.65 2ov2L1 LEU 42 HA 0.02 0.09 0.43 -0.75 4.35 4.14 2ov2L1 LEU 42 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2ov2L1 LEU 42 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.55 2ov2L1 LEU 42 HG 0.08 0.05 0.04 -0.04 1.64 1.76 2ov2L1 LEU 42 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.85 2ov2L1 LEU 42 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2ov2L1 ILE 43 H 0.09 0.69 0.06 -0.55 8.25 8.55 2ov2L1 ILE 43 HA 0.06 0.13 0.72 -0.75 4.18 4.34 2ov2L1 ILE 43 HB -0.05 -0.03 -0.17 -0.04 1.89 1.59 2ov2L1 ILE 43 HG12 0.21 -0.03 0.07 -0.04 1.49 1.70 2ov2L1 ILE 43 HG13 0.06 0.07 0.13 -0.04 1.21 1.43 2ov2L1 ILE 43 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 2ov2L1 ILE 43 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.74 2ov2L1 GLU 44 H 0.15 0.22 0.06 -0.55 8.60 8.48 2ov2L1 GLU 44 HA 0.15 0.24 0.65 -0.75 4.29 4.57