============================================================================= 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 -5.197 -9.206 -42.639 -99.200 -91.000 HIS 10 0.900 -11.030 -11.273 -39.945 -99.200 -91.000 HIS 13 0.900 -14.702 -12.837 -35.964 -99.200 -91.000 PHE 16 1.000 -21.863 -22.163 -30.186 -99.200 -91.000 HIS 19 0.900 -28.202 -15.140 -25.838 -99.200 -91.000 PHE 23 1.000 -20.125 -23.751 -34.561 -99.200 -91.000 TRP 30 1.040 -16.780 -24.566 -43.843 -99.200 -91.000 TRP6 30 1.020 -15.385 -23.894 -42.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov2P1 GLU 10 HA 0.00 -0.08 0.18 -0.75 4.29 3.65 2ov2P1 ILE 11 H 0.00 0.14 0.09 -0.55 8.25 7.94 2ov2P1 ILE 11 HA 0.00 0.14 0.79 -0.75 4.18 4.36 2ov2P1 ILE 11 HB 0.00 -0.04 0.13 -0.04 1.89 1.93 2ov2P1 ILE 11 HG12 0.01 0.02 0.03 -0.04 1.49 1.51 2ov2P1 ILE 11 HG13 0.00 -0.01 -0.25 -0.04 1.21 0.92 2ov2P1 ILE 11 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 2ov2P1 ILE 11 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2ov2P1 SER 12 H 0.01 0.11 0.04 -0.55 8.46 8.07 2ov2P1 SER 12 HA 0.00 0.07 0.46 -0.75 4.49 4.27 2ov2P1 SER 12 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 2ov2P1 SER 12 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2ov2P1 ALA 13 H 0.00 0.05 0.14 -0.55 8.40 8.05 2ov2P1 ALA 13 HA 0.00 0.11 0.59 -0.75 4.34 4.30 2ov2P1 ALA 13 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2ov2P1 PRO 14 HA 0.02 0.08 0.50 -0.51 4.44 4.53 2ov2P1 PRO 14 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 2ov2P1 PRO 14 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2ov2P1 PRO 14 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 2ov2P1 PRO 14 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2ov2P1 PRO 14 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2ov2P1 PRO 14 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2ov2P1 SER 15 H 0.04 0.26 0.19 -0.55 8.46 8.40 2ov2P1 SER 15 HA 0.05 0.10 0.52 -0.75 4.49 4.41 2ov2P1 SER 15 HB2 0.03 -0.10 0.15 -0.04 3.95 3.98 2ov2P1 SER 15 HB3 0.02 0.13 -0.10 -0.04 3.93 3.94 2ov2P1 ASN 16 H 0.05 0.14 0.13 -0.55 8.53 8.30 2ov2P1 ASN 16 HA 0.05 0.04 0.31 -0.75 4.76 4.40 2ov2P1 ASN 16 HB2 0.02 0.12 -0.08 -0.04 2.88 2.90 2ov2P1 ASN 16 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 2ov2P1 ASN 16 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2ov2P1 ASN 16 HD22 0.01 0.03 -0.12 -0.04 7.74 7.63 2ov2P1 PHE 17 H 0.19 -0.01 -0.21 -0.55 8.34 7.76 2ov2P1 PHE 17 HA 0.00 0.06 0.33 -0.75 4.62 4.26 2ov2P1 PHE 17 HB2 -0.00 0.02 -0.02 -0.04 3.15 3.11 2ov2P1 PHE 17 HB3 0.00 -0.04 0.05 -0.04 3.06 3.03 2ov2P1 PHE 17 HD2 -0.00 -0.00 -0.10 -0.04 7.28 7.13 2ov2P1 PHE 17 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 2ov2P1 PHE 17 HZ -0.12 -0.00 -0.10 -0.04 7.32 7.06 2ov2P1 GLU 18 H -0.54 0.23 0.22 -0.55 8.60 7.96 2ov2P1 GLU 18 HA -0.37 0.12 0.71 -0.75 4.29 4.00 2ov2P1 GLU 18 HB2 -0.17 0.00 0.08 -0.04 2.09 1.96 2ov2P1 GLU 18 HB3 -0.16 -0.03 -0.11 -0.04 1.99 1.65 2ov2P1 HIS 19 H -0.22 0.22 0.03 -0.55 8.41 7.90 2ov2P1 HIS 19 HA -0.24 0.11 0.82 -0.75 4.63 4.56 2ov2P1 HIS 19 HB2 -0.08 -0.00 0.01 -0.04 3.26 3.15 2ov2P1 HIS 19 HB3 -0.08 0.02 0.15 -0.04 3.20 3.24 2ov2P1 HIS 19 HD2 -0.01 -0.10 -0.09 -0.04 6.97 6.72 2ov2P1 HIS 19 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2ov2P1 ARG 20 H 0.01 0.19 0.06 -0.55 8.46 8.17 2ov2P1 ARG 20 HA -0.09 0.11 0.31 -0.75 4.34 3.92 2ov2P1 ARG 20 HB2 -0.06 -0.01 0.10 -0.04 1.90 1.89 2ov2P1 ARG 20 HB3 -0.08 -0.01 0.02 -0.04 1.80 1.69 2ov2P1 ARG 20 HG2 -0.09 -0.04 -0.18 -0.04 1.67 1.31 2ov2P1 ARG 20 HG3 -0.08 0.09 0.00 -0.04 1.67 1.64 2ov2P1 VAL 21 H 0.04 0.13 0.05 -0.55 8.24 7.91 2ov2P1 VAL 21 HA -0.10 0.20 0.88 -0.75 4.13 4.36 2ov2P1 VAL 21 HB -0.11 -0.04 0.07 -0.04 2.12 1.99 2ov2P1 VAL 21 HG13 -0.19 0.02 -0.17 -0.04 0.97 0.59 2ov2P1 VAL 21 HG23 -0.19 -0.02 -0.17 -0.04 0.95 0.54 2ov2P1 HIS 22 H -0.03 0.28 0.05 -0.55 8.41 8.17 2ov2P1 HIS 22 HA 0.08 0.13 0.82 -0.75 4.63 4.91 2ov2P1 HIS 22 HB2 -0.28 0.01 -0.07 -0.04 3.26 2.88 2ov2P1 HIS 22 HB3 -0.13 -0.02 0.10 -0.04 3.20 3.10 2ov2P1 HIS 22 HD2 0.02 -0.05 -0.15 -0.04 6.97 6.74 2ov2P1 HIS 22 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.76 2ov2P1 THR 23 H -0.16 0.13 0.07 -0.55 8.28 7.77 2ov2P1 THR 23 HA -0.05 0.33 0.73 -0.75 4.39 4.65 2ov2P1 THR 23 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 2ov2P1 THR 23 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 2ov2P1 GLY 24 H 0.05 0.51 0.26 -0.55 8.43 8.71 2ov2P1 GLY 24 HA2 0.07 0.20 0.72 -0.51 4.01 4.49 2ov2P1 GLY 24 HA3 0.06 0.01 0.34 -0.51 4.01 3.90 2ov2P1 PHE 25 H 0.19 0.27 0.16 -0.55 8.34 8.41 2ov2P1 PHE 25 HA -0.02 0.18 0.86 -0.75 4.62 4.89 2ov2P1 PHE 25 HB2 0.05 0.03 -0.20 -0.04 3.15 2.99 2ov2P1 PHE 25 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.99 2ov2P1 PHE 25 HD2 -0.66 -0.04 -0.26 -0.04 7.28 6.28 2ov2P1 PHE 25 HE2 -0.55 0.03 -0.22 -0.04 7.38 6.59 2ov2P1 PHE 25 HZ -0.22 0.08 -0.17 -0.04 7.32 6.97 2ov2P1 ASP 26 H -0.67 0.84 0.20 -0.55 8.40 8.22 2ov2P1 ASP 26 HA -0.06 0.13 0.91 -0.75 4.63 4.85 2ov2P1 ASP 26 HB2 -0.12 0.07 0.03 -0.04 2.71 2.64 2ov2P1 ASP 26 HB3 -0.26 0.02 0.20 -0.04 2.70 2.62 2ov2P1 GLN 27 H 0.01 0.23 0.16 -0.55 8.47 8.33 2ov2P1 GLN 27 HA 0.02 0.13 0.36 -0.75 4.36 4.11 2ov2P1 GLN 27 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 2ov2P1 GLN 27 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 2ov2P1 GLN 27 HG2 0.16 0.01 -0.02 -0.04 2.40 2.51 2ov2P1 GLN 27 HG3 0.06 0.04 0.02 -0.04 2.39 2.46 2ov2P1 GLN 27 HE21 0.05 0.02 -0.06 -0.04 6.97 6.94 2ov2P1 GLN 27 HE22 0.15 0.01 -0.06 -0.04 7.69 7.76 2ov2P1 HIS 28 H 0.11 0.04 -0.04 -0.55 8.41 7.97 2ov2P1 HIS 28 HA -0.03 0.11 0.43 -0.75 4.63 4.39 2ov2P1 HIS 28 HB2 -0.06 -0.07 0.06 -0.04 3.26 3.15 2ov2P1 HIS 28 HB3 -0.04 0.07 -0.00 -0.04 3.20 3.19 2ov2P1 HIS 28 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 2ov2P1 HIS 28 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 2ov2P1 GLU 29 H -0.05 0.00 -0.32 -0.55 8.60 7.69 2ov2P1 GLU 29 HA -0.03 0.20 0.56 -0.75 4.29 4.26 2ov2P1 GLU 29 HB2 -0.13 -0.04 -0.03 -0.04 2.09 1.85 2ov2P1 GLU 29 HB3 -0.06 0.05 0.05 -0.04 1.99 1.98 2ov2P1 GLU 29 HG2 -0.04 -0.12 -0.04 -0.04 2.34 2.10 2ov2P1 GLU 29 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.24 2ov2P1 GLN 30 H -0.18 0.13 -0.29 -0.55 8.47 7.59 2ov2P1 GLN 30 HA -0.30 -0.01 0.27 -0.75 4.36 3.57 2ov2P1 GLN 30 HB2 -0.02 0.16 0.11 -0.04 2.15 2.35 2ov2P1 GLN 30 HB3 0.06 -0.06 0.22 -0.04 2.02 2.21 2ov2P1 GLN 30 HG2 -0.00 0.10 -0.13 -0.04 2.40 2.33 2ov2P1 GLN 30 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.34 2ov2P1 GLN 30 HE21 0.17 -0.12 0.03 -0.04 6.97 7.01 2ov2P1 GLN 30 HE22 0.03 0.47 0.14 -0.04 7.69 8.29 2ov2P1 LYS 31 H -0.66 0.26 0.00 -0.55 8.42 7.47 2ov2P1 LYS 31 HA -0.23 0.19 0.93 -0.75 4.32 4.45 2ov2P1 LYS 31 HB2 -0.17 -0.14 -0.08 -0.04 1.87 1.44 2ov2P1 LYS 31 HB3 -0.09 0.12 -0.08 -0.04 1.79 1.71 2ov2P1 LYS 31 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.41 2ov2P1 LYS 31 HG3 -0.08 0.20 -0.36 -0.04 1.46 1.18 2ov2P1 PHE 32 H -0.00 0.18 0.15 -0.55 8.34 8.11 2ov2P1 PHE 32 HA 0.13 0.16 0.81 -0.75 4.62 4.97 2ov2P1 PHE 32 HB2 0.12 -0.03 0.09 -0.04 3.15 3.30 2ov2P1 PHE 32 HB3 0.14 0.06 0.04 -0.04 3.06 3.27 2ov2P1 PHE 32 HD2 0.22 0.09 0.02 -0.04 7.28 7.57 2ov2P1 PHE 32 HE2 0.07 0.01 -0.04 -0.04 7.38 7.37 2ov2P1 PHE 32 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 2ov2P1 THR 33 H 0.19 0.63 0.19 -0.55 8.28 8.73 2ov2P1 THR 33 HA 0.05 0.17 0.84 -0.75 4.39 4.70 2ov2P1 THR 33 HB 0.03 0.03 0.01 -0.04 4.32 4.35 2ov2P1 THR 33 HG23 -0.03 0.03 -0.18 -0.04 1.22 1.00 2ov2P1 GLY 34 H 0.03 0.15 0.12 -0.55 8.43 8.19 2ov2P1 GLY 34 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2ov2P1 GLY 34 HA3 0.01 0.17 0.37 -0.51 4.01 4.05 2ov2P1 LEU 35 H 0.05 0.01 -0.30 -0.55 8.37 7.59 2ov2P1 LEU 35 HA 0.00 0.12 0.42 -0.75 4.35 4.13 2ov2P1 LEU 35 HB2 0.08 -0.05 -0.11 -0.04 1.64 1.52 2ov2P1 LEU 35 HB3 0.13 0.07 -0.12 -0.04 1.64 1.68 2ov2P1 LEU 35 HG 0.19 -0.04 -0.25 -0.04 1.64 1.50 2ov2P1 LEU 35 HD13 0.19 0.00 -0.13 -0.04 0.93 0.95 2ov2P1 LEU 35 HD23 0.16 0.00 -0.05 -0.04 0.89 0.96 2ov2P1 PRO 36 HA -0.27 0.12 0.61 -0.51 4.44 4.39 2ov2P1 PRO 36 HB2 -1.12 -0.12 0.04 -0.04 2.28 1.04 2ov2P1 PRO 36 HB3 -0.65 0.07 0.10 -0.04 2.02 1.51 2ov2P1 PRO 36 HG2 -2.85 0.06 0.07 -0.04 2.03 -0.73 2ov2P1 PRO 36 HG3 -0.85 0.09 0.07 -0.04 2.03 1.29 2ov2P1 PRO 36 HD2 -0.30 0.06 0.18 -0.04 3.68 3.57 2ov2P1 PRO 36 HD3 -0.36 0.20 0.17 -0.04 3.65 3.62 2ov2P1 ARG 37 H -0.12 0.20 0.15 -0.55 8.46 8.13 2ov2P1 ARG 37 HA -0.01 0.09 0.21 -0.75 4.34 3.88 2ov2P1 GLN 38 H -0.08 0.06 -0.27 -0.55 8.47 7.64 2ov2P1 GLN 38 HA 0.07 0.10 0.40 -0.75 4.36 4.17 2ov2P1 TRP 39 H 0.12 0.47 -0.31 -0.55 7.97 7.70 2ov2P1 TRP 39 HA -0.02 0.10 0.40 -0.75 4.62 4.35 2ov2P1 TRP 39 HB2 -0.04 0.14 0.07 -0.04 3.23 3.36 2ov2P1 TRP 39 HB3 -0.05 -0.02 0.03 -0.04 3.23 3.14 2ov2P1 TRP 39 HD1 -0.02 -0.06 -0.30 -0.04 7.22 6.79 2ov2P1 TRP 39 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 2ov2P1 TRP 39 HE3 -0.13 -0.00 0.02 -0.04 7.59 7.44 2ov2P1 TRP 39 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 2ov2P1 TRP 39 HZ3 -0.12 0.01 0.00 -0.04 7.13 6.99 2ov2P1 TRP 39 HH2 -0.05 0.01 0.01 -0.04 7.19 7.12 2ov2P1 GLN 40 H 0.14 0.33 -0.29 -0.55 8.47 8.10 2ov2P1 GLN 40 HA 0.13 0.05 0.16 -0.75 4.36 3.95 2ov2P1 GLN 40 HB2 0.07 -0.00 0.07 -0.04 2.15 2.25 2ov2P1 GLN 40 HB3 0.08 -0.03 -0.07 -0.04 2.02 1.95 2ov2P1 GLN 40 HG2 0.05 0.27 0.05 -0.04 2.40 2.72 2ov2P1 GLN 40 HG3 0.04 0.00 -0.12 -0.04 2.39 2.28 2ov2P1 GLN 40 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2ov2P1 GLN 40 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2ov2P1 SER 41 H 0.09 0.20 -0.45 -0.55 8.46 7.76 2ov2P1 SER 41 HA 0.05 0.17 0.85 -0.75 4.49 4.81 2ov2P1 SER 41 HB2 0.03 -0.02 0.12 -0.04 3.95 4.05 2ov2P1 SER 41 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 2ov2P1 LEU 42 H 0.08 0.70 -0.24 -0.55 8.37 8.37 2ov2P1 LEU 42 HA 0.01 0.18 0.69 -0.75 4.35 4.47 2ov2P1 LEU 42 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 2ov2P1 LEU 42 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 2ov2P1 LEU 42 HG 0.06 0.07 -0.08 -0.04 1.64 1.65 2ov2P1 LEU 42 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2ov2P1 LEU 42 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78