============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 128.856 0.151 -7.980 -99.200 -91.000 PHE 6 1.000 124.733 5.140 0.418 -99.200 -91.000 HIS 12 0.900 126.405 -13.068 -4.777 -99.200 -91.000 TYR 24 0.840 120.877 -5.406 -7.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovxB1 LEU 11 H -0.00 0.11 0.04 -0.55 8.37 7.97 1ovxB1 LEU 11 HA -0.09 -0.01 0.18 -0.75 4.35 3.67 1ovxB1 LEU 11 HB2 -0.69 -0.16 0.12 -0.04 1.64 0.87 1ovxB1 LEU 11 HB3 -0.26 0.04 -0.02 -0.04 1.64 1.36 1ovxB1 LEU 11 HG -0.05 -0.03 0.01 -0.04 1.64 1.53 1ovxB1 LEU 11 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1ovxB1 LEU 11 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1ovxB1 LEU 12 H -0.92 0.11 0.06 -0.55 8.37 7.08 1ovxB1 LEU 12 HA -0.24 0.16 0.79 -0.75 4.35 4.30 1ovxB1 LEU 12 HB2 -0.75 -0.02 0.01 -0.04 1.64 0.84 1ovxB1 LEU 12 HB3 -0.29 -0.03 -0.04 -0.04 1.64 1.24 1ovxB1 LEU 12 HG -0.09 0.03 0.00 -0.04 1.64 1.54 1ovxB1 LEU 12 HD13 -0.62 0.03 0.05 -0.04 0.93 0.35 1ovxB1 LEU 12 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.67 1ovxB1 TYR 13 H -0.36 0.14 0.10 -0.55 8.29 7.62 1ovxB1 TYR 13 HA -0.03 0.22 0.49 -0.75 4.56 4.49 1ovxB1 TYR 13 HB2 -0.01 0.03 -0.22 -0.04 3.06 2.82 1ovxB1 TYR 13 HB3 -0.03 -0.01 -0.11 -0.04 2.98 2.79 1ovxB1 TYR 13 HD2 -0.03 0.10 -0.29 -0.04 7.15 6.90 1ovxB1 TYR 13 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 1ovxB1 CYS 14 H 0.15 0.28 0.05 -0.55 8.50 8.43 1ovxB1 CYS 14 HA 0.07 0.24 0.53 -0.75 4.58 4.68 1ovxB1 CYS 14 HB2 0.12 0.17 0.18 -0.04 2.97 3.40 1ovxB1 CYS 14 HB3 0.17 -0.40 0.18 -0.04 2.97 2.87 1ovxB1 SER 15 H -0.01 0.20 0.26 -0.55 8.46 8.36 1ovxB1 SER 15 HA 0.06 0.15 0.39 -0.75 4.49 4.34 1ovxB1 SER 15 HB2 -0.31 0.06 0.11 -0.04 3.95 3.77 1ovxB1 SER 15 HB3 -0.19 0.04 0.18 -0.04 3.93 3.91 1ovxB1 PHE 16 H 0.11 -0.13 -0.27 -0.55 8.34 7.50 1ovxB1 PHE 16 HA 0.04 0.26 0.67 -0.75 4.62 4.84 1ovxB1 PHE 16 HB2 0.03 -0.24 0.14 -0.04 3.15 3.04 1ovxB1 PHE 16 HB3 0.02 0.09 0.00 -0.04 3.06 3.14 1ovxB1 PHE 16 HD2 0.02 -0.03 0.04 -0.04 7.28 7.26 1ovxB1 PHE 16 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 1ovxB1 PHE 16 HZ 0.01 0.05 -0.02 -0.04 7.32 7.32 1ovxB1 CYS 17 H 0.25 -0.08 0.05 -0.55 8.50 8.17 1ovxB1 CYS 17 HA 0.10 0.18 0.46 -0.75 4.58 4.57 1ovxB1 CYS 17 HB2 0.11 -0.06 0.13 -0.04 2.97 3.10 1ovxB1 CYS 17 HB3 0.07 0.09 0.11 -0.04 2.97 3.20 1ovxB1 GLY 18 H 0.15 0.13 -0.23 -0.55 8.43 7.94 1ovxB1 GLY 18 HA2 0.21 0.10 0.20 -0.51 4.01 4.01 1ovxB1 GLY 18 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 1ovxB1 LYS 19 H 0.09 -0.24 -0.93 -0.55 8.42 6.79 1ovxB1 LYS 19 HA 0.04 0.15 0.53 -0.75 4.32 4.28 1ovxB1 LYS 19 HB2 0.06 -0.13 -0.03 -0.04 1.87 1.72 1ovxB1 LYS 19 HB3 0.04 -0.00 -0.04 -0.04 1.79 1.74 1ovxB1 LYS 19 HG2 0.03 0.08 -0.03 -0.04 1.46 1.50 1ovxB1 LYS 19 HG3 0.05 0.13 -0.04 -0.04 1.46 1.56 1ovxB1 LYS 19 HD2 0.04 -0.15 -0.01 -0.04 1.69 1.53 1ovxB1 LYS 19 HD3 0.03 0.06 -0.07 -0.04 1.68 1.66 1ovxB1 LYS 19 HE2 0.03 0.09 0.01 -0.04 2.99 3.08 1ovxB1 LYS 19 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 1ovxB1 SER 20 H 0.04 0.12 0.11 -0.55 8.46 8.19 1ovxB1 SER 20 HA 0.06 0.16 0.29 -0.75 4.49 4.24 1ovxB1 SER 20 HB2 0.06 0.07 0.09 -0.04 3.95 4.13 1ovxB1 SER 20 HB3 0.04 0.11 0.13 -0.04 3.93 4.18 1ovxB1 GLN 21 H 0.00 0.19 0.02 -0.55 8.47 8.14 1ovxB1 GLN 21 HA -0.05 0.09 0.31 -0.75 4.36 3.96 1ovxB1 GLN 21 HB2 -0.17 0.12 0.06 -0.04 2.15 2.12 1ovxB1 GLN 21 HB3 -0.23 -0.08 0.02 -0.04 2.02 1.69 1ovxB1 GLN 21 HG2 -0.29 0.03 -0.15 -0.04 2.40 1.95 1ovxB1 GLN 21 HG3 -0.02 0.00 -0.02 -0.04 2.39 2.31 1ovxB1 GLN 21 HE21 -0.07 -0.02 -0.00 -0.04 6.97 6.84 1ovxB1 GLN 21 HE22 0.11 0.02 -0.02 -0.04 7.69 7.76 1ovxB1 HIS 22 H 0.09 0.00 -0.23 -0.55 8.41 7.73 1ovxB1 HIS 22 HA 0.02 0.27 0.64 -0.75 4.63 4.80 1ovxB1 HIS 22 HB2 0.01 -0.05 -0.03 -0.04 3.26 3.15 1ovxB1 HIS 22 HB3 0.01 0.07 0.02 -0.04 3.20 3.25 1ovxB1 HIS 22 HD2 0.02 0.06 -0.03 -0.04 6.97 6.97 1ovxB1 HIS 22 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 1ovxB1 GLU 23 H 0.07 -0.06 -0.46 -0.55 8.60 7.61 1ovxB1 GLU 23 HA 0.06 0.07 0.31 -0.75 4.29 3.97 1ovxB1 GLU 23 HB2 0.05 -0.07 0.11 -0.04 2.09 2.14 1ovxB1 GLU 23 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 1ovxB1 GLU 23 HG2 0.03 0.02 -0.09 -0.04 2.34 2.26 1ovxB1 GLU 23 HG3 0.03 0.04 0.07 -0.04 2.34 2.45 1ovxB1 VAL 24 H 0.03 0.18 -0.66 -0.55 8.24 7.24 1ovxB1 VAL 24 HA 0.03 0.09 0.69 -0.75 4.13 4.18 1ovxB1 VAL 24 HB 0.02 0.08 -0.16 -0.04 2.12 2.02 1ovxB1 VAL 24 HG13 0.03 -0.05 0.06 -0.04 0.97 0.97 1ovxB1 VAL 24 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1ovxB1 ARG 25 H 0.02 0.06 0.14 -0.55 8.46 8.14 1ovxB1 ARG 25 HA 0.03 0.15 0.39 -0.75 4.34 4.15 1ovxB1 ARG 25 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 1ovxB1 ARG 25 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 1ovxB1 ARG 25 HG2 0.01 0.00 -0.16 -0.04 1.67 1.48 1ovxB1 ARG 25 HG3 0.02 0.04 0.07 -0.04 1.67 1.76 1ovxB1 ARG 25 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1ovxB1 ARG 25 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1ovxB1 LYS 26 H 0.01 -0.05 -0.08 -0.55 8.42 7.75 1ovxB1 LYS 26 HA 0.01 0.26 0.93 -0.75 4.32 4.77 1ovxB1 LYS 26 HB2 0.01 -0.22 0.16 -0.04 1.87 1.78 1ovxB1 LYS 26 HB3 0.00 0.06 -0.02 -0.04 1.79 1.80 1ovxB1 LYS 26 HG2 0.01 0.15 -0.08 -0.04 1.46 1.50 1ovxB1 LYS 26 HG3 0.01 -0.09 -0.20 -0.04 1.46 1.14 1ovxB1 LYS 26 HD2 0.00 -0.09 0.00 -0.04 1.69 1.57 1ovxB1 LYS 26 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1ovxB1 LYS 26 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1ovxB1 LYS 26 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ovxB1 LEU 27 H 0.00 0.29 0.12 -0.55 8.37 8.24 1ovxB1 LEU 27 HA 0.01 0.08 0.92 -0.75 4.35 4.61 1ovxB1 LEU 27 HB2 -0.03 0.13 -0.16 -0.04 1.64 1.54 1ovxB1 LEU 27 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1ovxB1 LEU 27 HG -0.03 0.02 0.06 -0.04 1.64 1.65 1ovxB1 LEU 27 HD13 0.09 -0.03 -0.19 -0.04 0.93 0.76 1ovxB1 LEU 27 HD23 0.03 -0.04 -0.16 -0.04 0.89 0.68 1ovxB1 ILE 28 H 0.01 0.61 0.31 -0.55 8.25 8.64 1ovxB1 ILE 28 HA -0.02 0.15 0.92 -0.75 4.18 4.48 1ovxB1 ILE 28 HB -0.03 -0.06 0.16 -0.04 1.89 1.92 1ovxB1 ILE 28 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.38 1ovxB1 ILE 28 HG13 -0.01 -0.07 -0.14 -0.04 1.21 0.96 1ovxB1 ILE 28 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 1ovxB1 ILE 28 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1ovxB1 ALA 29 H -0.04 0.17 0.19 -0.55 8.40 8.18 1ovxB1 ALA 29 HA -0.27 0.12 0.91 -0.75 4.34 4.34 1ovxB1 ALA 29 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1ovxB1 GLY 30 H -0.93 0.25 0.24 -0.55 8.43 7.45 1ovxB1 GLY 30 HA2 -0.17 0.23 0.91 -0.51 4.01 4.47 1ovxB1 GLY 30 HA3 -0.25 -0.00 0.39 -0.51 4.01 3.64 1ovxB1 PRO 31 HA -0.04 0.07 0.33 -0.51 4.44 4.30 1ovxB1 PRO 31 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.20 1ovxB1 PRO 31 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1ovxB1 PRO 31 HG2 -0.04 0.05 0.09 -0.04 2.03 2.08 1ovxB1 PRO 31 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 1ovxB1 PRO 31 HD2 -0.09 0.09 0.24 -0.04 3.68 3.88 1ovxB1 PRO 31 HD3 -0.08 0.19 0.21 -0.04 3.65 3.93 1ovxB1 SER 32 H -0.15 -0.25 -0.72 -0.55 8.46 6.80 1ovxB1 SER 32 HA 0.06 0.13 0.51 -0.75 4.49 4.44 1ovxB1 SER 32 HB2 0.00 -0.02 0.07 -0.04 3.95 3.95 1ovxB1 SER 32 HB3 0.01 0.12 0.03 -0.04 3.93 4.05 1ovxB1 VAL 33 H -0.25 -0.13 -0.03 -0.55 8.24 7.28 1ovxB1 VAL 33 HA -0.01 0.20 0.95 -0.75 4.13 4.52 1ovxB1 VAL 33 HB -0.11 -0.05 0.05 -0.04 2.12 1.97 1ovxB1 VAL 33 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1ovxB1 VAL 33 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.63 1ovxB1 TYR 34 H 0.13 0.22 0.11 -0.55 8.29 8.20 1ovxB1 TYR 34 HA -0.02 0.37 1.07 -0.75 4.56 5.21 1ovxB1 TYR 34 HB2 -0.07 0.00 -0.01 -0.04 3.06 2.95 1ovxB1 TYR 34 HB3 -0.04 0.04 0.00 -0.04 2.98 2.94 1ovxB1 TYR 34 HD2 -0.06 0.04 -0.12 -0.04 7.15 6.97 1ovxB1 TYR 34 HE2 -0.04 0.04 -0.11 -0.04 6.85 6.70 1ovxB1 ILE 35 H 0.04 0.50 0.28 -0.55 8.25 8.51 1ovxB1 ILE 35 HA 0.10 0.03 0.88 -0.75 4.18 4.43 1ovxB1 ILE 35 HB 0.05 0.03 -0.25 -0.04 1.89 1.68 1ovxB1 ILE 35 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 1ovxB1 ILE 35 HG13 0.10 -0.15 0.19 -0.04 1.21 1.30 1ovxB1 ILE 35 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 1ovxB1 ILE 35 HD13 0.03 0.02 -0.05 -0.04 0.88 0.84 1ovxB1 CYS 36 H 0.06 -0.02 0.21 -0.55 8.50 8.20 1ovxB1 CYS 36 HA 0.02 0.36 0.98 -0.75 4.58 5.19 1ovxB1 CYS 36 HB2 0.03 -0.24 0.21 -0.04 2.97 2.93 1ovxB1 CYS 36 HB3 0.03 0.30 0.25 -0.04 2.97 3.51 1ovxB1 ASP 37 H 0.01 0.31 0.24 -0.55 8.40 8.41 1ovxB1 ASP 37 HA -0.01 0.15 0.52 -0.75 4.63 4.54 1ovxB1 ASP 37 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1ovxB1 ASP 37 HB3 0.00 -0.02 0.12 -0.04 2.70 2.76 1ovxB1 GLU 38 H 0.01 0.10 0.02 -0.55 8.60 8.18 1ovxB1 GLU 38 HA -0.01 0.14 0.43 -0.75 4.29 4.10 1ovxB1 GLU 38 HB2 0.02 -0.08 0.10 -0.04 2.09 2.09 1ovxB1 GLU 38 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 1ovxB1 GLU 38 HG2 0.00 0.08 0.05 -0.04 2.34 2.43 1ovxB1 GLU 38 HG3 0.01 -0.10 0.11 -0.04 2.34 2.32 1ovxB1 CYS 39 H -0.00 0.02 -0.28 -0.55 8.50 7.69 1ovxB1 CYS 39 HA -0.14 0.12 0.39 -0.75 4.58 4.20 1ovxB1 CYS 39 HB2 -0.12 0.13 -0.00 -0.04 2.97 2.93 1ovxB1 CYS 39 HB3 0.04 -0.07 0.14 -0.04 2.97 3.03 1ovxB1 VAL 40 H -0.06 0.27 -0.14 -0.55 8.24 7.76 1ovxB1 VAL 40 HA -0.11 0.06 0.45 -0.75 4.13 3.77 1ovxB1 VAL 40 HB -0.05 0.04 0.04 -0.04 2.12 2.11 1ovxB1 VAL 40 HG13 -0.04 0.06 0.02 -0.04 0.97 0.97 1ovxB1 VAL 40 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1ovxB1 ASP 41 H -0.04 0.49 -0.17 -0.55 8.40 8.13 1ovxB1 ASP 41 HA -0.03 0.05 0.40 -0.75 4.63 4.28 1ovxB1 ASP 41 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.80 1ovxB1 ASP 41 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 1ovxB1 LEU 42 H -0.06 0.58 -0.12 -0.55 8.37 8.22 1ovxB1 LEU 42 HA -0.04 0.08 0.53 -0.75 4.35 4.17 1ovxB1 LEU 42 HB2 -0.08 0.03 0.15 -0.04 1.64 1.69 1ovxB1 LEU 42 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 1ovxB1 LEU 42 HG -0.03 0.07 0.14 -0.04 1.64 1.78 1ovxB1 LEU 42 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1ovxB1 LEU 42 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1ovxB1 CYS 43 H -0.15 0.62 -0.04 -0.55 8.50 8.39 1ovxB1 CYS 43 HA -0.13 0.03 0.49 -0.75 4.58 4.21 1ovxB1 CYS 43 HB2 -0.21 -0.01 0.17 -0.04 2.97 2.88 1ovxB1 CYS 43 HB3 -0.22 -0.05 0.03 -0.04 2.97 2.69 1ovxB1 ASN 44 H -0.08 0.76 -0.03 -0.55 8.53 8.63 1ovxB1 ASN 44 HA -0.04 -0.03 0.37 -0.75 4.76 4.30 1ovxB1 ASN 44 HB2 -0.04 0.10 0.13 -0.04 2.88 3.04 1ovxB1 ASN 44 HB3 -0.03 -0.05 0.00 -0.04 2.79 2.67 1ovxB1 ASN 44 HD21 -0.03 -0.01 -0.15 -0.04 7.03 6.80 1ovxB1 ASN 44 HD22 -0.04 -0.11 -0.05 -0.04 7.74 7.50 1ovxB1 ASP 45 H -0.04 0.33 -0.44 -0.55 8.40 7.69 1ovxB1 ASP 45 HA -0.02 0.01 0.39 -0.75 4.63 4.26 1ovxB1 ASP 45 HB2 -0.03 0.11 0.15 -0.04 2.71 2.90 1ovxB1 ASP 45 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 1ovxB1 ILE 46 H -0.04 0.33 -0.24 -0.55 8.25 7.76 1ovxB1 ILE 46 HA -0.02 0.04 0.45 -0.75 4.18 3.90 1ovxB1 ILE 46 HB -0.04 0.02 0.21 -0.04 1.89 2.04 1ovxB1 ILE 46 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.42 1ovxB1 ILE 46 HG13 -0.03 0.23 0.15 -0.04 1.21 1.51 1ovxB1 ILE 46 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1ovxB1 ILE 46 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.76 1ovxB1 ILE 47 H -0.03 0.62 0.04 -0.55 8.25 8.33 1ovxB1 ILE 47 HA -0.01 0.01 0.40 -0.75 4.18 3.82 1ovxB1 ILE 47 HB -0.03 -0.04 0.09 -0.04 1.89 1.87 1ovxB1 ILE 47 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.39 1ovxB1 ILE 47 HG13 -0.01 -0.01 0.08 -0.04 1.21 1.23 1ovxB1 ILE 47 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1ovxB1 ILE 47 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1ovxB1 ARG 48 H -0.02 0.45 -0.49 -0.55 8.46 7.85 1ovxB1 ARG 48 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1ovxB1 ARG 48 HB2 -0.02 0.16 0.11 -0.04 1.90 2.11 1ovxB1 ARG 48 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 1ovxB1 ARG 48 HG2 -0.01 -0.06 -0.05 -0.04 1.67 1.50 1ovxB1 ARG 48 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1ovxB1 ARG 48 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 1ovxB1 ARG 48 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09