============================================================================= 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 4 1.000 -4.339 -9.599 6.408 -99.200 -91.000 HIS 6 0.900 -7.425 -5.773 5.557 -99.200 -91.000 TYR 10 0.840 -21.407 -4.688 9.650 -99.200 -91.000 HIS 13 0.900 -12.534 -1.692 -1.179 -99.200 -91.000 HIS 14 0.900 -6.947 3.832 2.996 -99.200 -91.000 PHE 19 1.000 -1.488 -4.713 2.588 -99.200 -91.000 PHE 20 1.000 0.907 5.289 1.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A1 ASP 1 HA 0.02 -0.12 0.19 -0.75 4.63 3.97 1ba6A1 ASP 1 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 1ba6A1 ASP 1 HB3 0.03 0.03 -0.01 -0.04 2.70 2.70 1ba6A1 ALA 2 H 0.05 0.07 0.08 -0.55 8.40 8.04 1ba6A1 ALA 2 HA 0.17 -0.05 0.34 -0.75 4.34 4.04 1ba6A1 ALA 2 HB3 0.23 0.05 0.09 -0.04 1.41 1.74 1ba6A1 GLU 3 H 0.02 0.05 -0.07 -0.55 8.60 8.06 1ba6A1 GLU 3 HA -0.20 0.24 0.56 -0.75 4.29 4.14 1ba6A1 GLU 3 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 1ba6A1 GLU 3 HB3 -0.05 0.00 0.15 -0.04 1.99 2.05 1ba6A1 GLU 3 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.22 1ba6A1 GLU 3 HG3 -0.07 0.04 -0.04 -0.04 2.34 2.24 1ba6A1 PHE 4 H -0.09 0.20 -0.82 -0.55 8.34 7.07 1ba6A1 PHE 4 HA -0.05 0.02 0.37 -0.75 4.62 4.21 1ba6A1 PHE 4 HB2 -0.30 -0.11 0.03 -0.04 3.15 2.73 1ba6A1 PHE 4 HB3 -0.16 -0.01 0.03 -0.04 3.06 2.88 1ba6A1 PHE 4 HD2 -0.11 -0.16 -0.16 -0.04 7.28 6.81 1ba6A1 PHE 4 HE2 0.12 0.02 0.02 -0.04 7.38 7.49 1ba6A1 PHE 4 HZ 0.11 0.01 0.02 -0.04 7.32 7.42 1ba6A1 ARG 5 H 0.13 0.12 0.08 -0.55 8.46 8.24 1ba6A1 ARG 5 HA 0.13 0.19 0.71 -0.75 4.34 4.61 1ba6A1 ARG 5 HB2 0.03 0.06 -0.01 -0.04 1.90 1.93 1ba6A1 ARG 5 HB3 0.07 0.00 0.22 -0.04 1.80 2.04 1ba6A1 ARG 5 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1ba6A1 ARG 5 HG3 0.02 0.00 0.11 -0.04 1.67 1.77 1ba6A1 ARG 5 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1ba6A1 ARG 5 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1ba6A1 HIS 6 H 0.47 0.14 -0.12 -0.55 8.41 8.35 1ba6A1 HIS 6 HA 0.07 0.18 0.49 -0.75 4.63 4.62 1ba6A1 HIS 6 HB2 0.01 0.01 0.11 -0.04 3.26 3.34 1ba6A1 HIS 6 HB3 0.04 -0.04 0.07 -0.04 3.20 3.22 1ba6A1 HIS 6 HD2 -0.18 -0.05 0.01 -0.04 6.97 6.71 1ba6A1 HIS 6 HE1 0.19 0.06 -0.09 -0.04 7.75 7.86 1ba6A1 ASP 7 H 0.19 0.21 -1.09 -0.55 8.40 7.17 1ba6A1 ASP 7 HA 0.04 -0.06 0.36 -0.75 4.63 4.21 1ba6A1 ASP 7 HB2 0.08 0.10 -0.04 -0.04 2.71 2.81 1ba6A1 ASP 7 HB3 0.11 -0.02 0.02 -0.04 2.70 2.76 1ba6A1 SER 8 H 0.03 0.02 0.15 -0.55 8.46 8.10 1ba6A1 SER 8 HA 0.05 0.15 0.18 -0.75 4.49 4.12 1ba6A1 SER 8 HB2 0.16 -0.02 0.05 -0.04 3.95 4.11 1ba6A1 SER 8 HB3 0.13 -0.08 0.07 -0.04 3.93 4.02 1ba6A1 GLY 9 H 0.05 0.25 0.07 -0.55 8.43 8.26 1ba6A1 GLY 9 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 1ba6A1 GLY 9 HA3 0.08 0.19 0.69 -0.51 4.01 4.45 1ba6A1 TYR 10 H 0.15 0.48 -0.62 -0.55 8.29 7.74 1ba6A1 TYR 10 HA 0.01 0.14 0.71 -0.75 4.56 4.67 1ba6A1 TYR 10 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.96 1ba6A1 TYR 10 HB3 0.02 0.06 0.09 -0.04 2.98 3.11 1ba6A1 TYR 10 HD2 0.01 0.03 0.06 -0.04 7.15 7.20 1ba6A1 TYR 10 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1ba6A1 GLU 11 H 0.02 0.13 -0.33 -0.55 8.60 7.88 1ba6A1 GLU 11 HA -0.03 0.05 0.39 -0.75 4.29 3.94 1ba6A1 GLU 11 HB2 0.08 0.17 -0.44 -0.04 2.09 1.85 1ba6A1 GLU 11 HB3 0.04 0.08 -0.39 -0.04 1.99 1.68 1ba6A1 GLU 11 HG2 0.02 -0.03 0.15 -0.04 2.34 2.44 1ba6A1 GLU 11 HG3 0.07 0.06 -0.01 -0.04 2.34 2.42 1ba6A1 VAL 12 H 0.01 0.14 0.08 -0.55 8.24 7.92 1ba6A1 VAL 12 HA 0.03 0.08 0.41 -0.75 4.13 3.90 1ba6A1 VAL 12 HB 0.03 -0.00 0.03 -0.04 2.12 2.13 1ba6A1 VAL 12 HG13 0.06 -0.01 0.04 -0.04 0.97 1.02 1ba6A1 VAL 12 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 1ba6A1 HIS 13 H 0.10 0.19 0.15 -0.55 8.41 8.30 1ba6A1 HIS 13 HA -0.03 0.21 0.77 -0.75 4.63 4.83 1ba6A1 HIS 13 HB2 -0.02 0.04 0.13 -0.04 3.26 3.38 1ba6A1 HIS 13 HB3 -0.03 0.03 0.16 -0.04 3.20 3.32 1ba6A1 HIS 13 HD2 -0.03 0.01 0.11 -0.04 6.97 7.02 1ba6A1 HIS 13 HE1 -0.00 0.03 0.04 -0.04 7.75 7.77 1ba6A1 HIS 14 H 0.06 0.17 -0.60 -0.55 8.41 7.49 1ba6A1 HIS 14 HA -0.09 0.21 0.76 -0.75 4.63 4.75 1ba6A1 HIS 14 HB2 -0.03 0.03 0.05 -0.04 3.26 3.26 1ba6A1 HIS 14 HB3 -0.04 0.04 0.14 -0.04 3.20 3.30 1ba6A1 HIS 14 HD2 -0.05 0.05 0.03 -0.04 6.97 6.96 1ba6A1 HIS 14 HE1 -0.16 0.06 -0.02 -0.04 7.75 7.59 1ba6A1 GLN 15 H -0.16 0.32 -0.63 -0.55 8.47 7.45 1ba6A1 GLN 15 HA -0.05 0.08 0.32 -0.75 4.36 3.95 1ba6A1 GLN 15 HB2 -0.11 0.04 -0.03 -0.04 2.15 2.01 1ba6A1 GLN 15 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1ba6A1 GLN 15 HG2 -0.62 0.06 -0.00 -0.04 2.40 1.79 1ba6A1 GLN 15 HG3 -0.34 0.02 -0.02 -0.04 2.39 2.00 1ba6A1 GLN 15 HE21 -0.03 0.02 0.05 -0.04 6.97 6.97 1ba6A1 GLN 15 HE22 -0.10 -0.04 0.06 -0.04 7.69 7.57 1ba6A1 LYS 16 H 0.15 -0.01 -0.89 -0.55 8.42 7.12 1ba6A1 LYS 16 HA 0.31 0.13 0.52 -0.75 4.32 4.52 1ba6A1 LYS 16 HB2 0.19 -0.01 0.03 -0.04 1.87 2.03 1ba6A1 LYS 16 HB3 0.13 0.04 -0.01 -0.04 1.79 1.91 1ba6A1 LYS 16 HG2 0.05 0.06 -0.01 -0.04 1.46 1.52 1ba6A1 LYS 16 HG3 0.05 -0.05 -0.10 -0.04 1.46 1.32 1ba6A1 LYS 16 HD2 -0.08 0.06 0.03 -0.04 1.69 1.67 1ba6A1 LYS 16 HD3 -0.10 -0.08 0.07 -0.04 1.68 1.53 1ba6A1 LYS 16 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.91 1ba6A1 LYS 16 HE3 -0.12 0.04 0.02 -0.04 2.99 2.88 1ba6A1 LEU 17 H 0.13 0.24 -0.05 -0.55 8.37 8.14 1ba6A1 LEU 17 HA -0.07 0.06 0.29 -0.75 4.35 3.88 1ba6A1 LEU 17 HB2 -1.11 0.02 0.17 -0.04 1.64 0.68 1ba6A1 LEU 17 HB3 -0.29 -0.01 0.05 -0.04 1.64 1.35 1ba6A1 LEU 17 HG -0.14 0.01 -0.08 -0.04 1.64 1.39 1ba6A1 LEU 17 HD13 -0.36 0.00 0.02 -0.04 0.93 0.54 1ba6A1 LEU 17 HD23 -0.21 0.00 -0.03 -0.04 0.89 0.61 1ba6A1 VAL 18 H -0.21 0.16 -0.35 -0.55 8.24 7.28 1ba6A1 VAL 18 HA -0.20 0.06 0.34 -0.75 4.13 3.58 1ba6A1 VAL 18 HB -0.60 0.02 0.02 -0.04 2.12 1.51 1ba6A1 VAL 18 HG13 -0.25 0.01 0.01 -0.04 0.97 0.70 1ba6A1 VAL 18 HG23 -1.32 0.01 -0.01 -0.04 0.95 -0.40 1ba6A1 PHE 19 H -0.74 0.26 -0.08 -0.55 8.34 7.22 1ba6A1 PHE 19 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 1ba6A1 PHE 19 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 1ba6A1 PHE 19 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 1ba6A1 PHE 19 HD2 -0.03 -0.02 0.08 -0.04 7.28 7.28 1ba6A1 PHE 19 HE2 -0.11 0.02 0.02 -0.04 7.38 7.27 1ba6A1 PHE 19 HZ -0.23 0.00 0.01 -0.04 7.32 7.06 1ba6A1 PHE 20 H 0.28 0.64 -0.16 -0.55 8.34 8.55 1ba6A1 PHE 20 HA 0.06 -0.02 0.27 -0.75 4.62 4.18 1ba6A1 PHE 20 HB2 0.07 0.00 -0.07 -0.04 3.15 3.11 1ba6A1 PHE 20 HB3 0.00 0.14 -0.01 -0.04 3.06 3.16 1ba6A1 PHE 20 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1ba6A1 PHE 20 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1ba6A1 PHE 20 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 1ba6A1 ALA 21 H 0.04 0.20 -1.05 -0.55 8.40 7.05 1ba6A1 ALA 21 HA -0.08 0.13 0.87 -0.75 4.34 4.51 1ba6A1 ALA 21 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 1ba6A1 GLU 22 H -0.02 0.56 0.29 -0.55 8.60 8.88 1ba6A1 GLU 22 HA -0.01 0.03 0.42 -0.75 4.29 3.98 1ba6A1 GLU 22 HB2 0.07 -0.02 0.17 -0.04 2.09 2.27 1ba6A1 GLU 22 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1ba6A1 GLU 22 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.30 1ba6A1 GLU 22 HG3 -0.05 -0.01 0.13 -0.04 2.34 2.37 1ba6A1 ASP 23 H 0.04 0.71 -0.06 -0.55 8.40 8.54 1ba6A1 ASP 23 HA 0.01 0.10 0.36 -0.75 4.63 4.35 1ba6A1 ASP 23 HB2 0.00 -0.04 -0.05 -0.04 2.71 2.59 1ba6A1 ASP 23 HB3 0.07 0.06 0.02 -0.04 2.70 2.81 1ba6A1 VAL 24 H -0.07 0.20 -0.41 -0.55 8.24 7.41 1ba6A1 VAL 24 HA -0.08 -0.02 0.35 -0.75 4.13 3.62 1ba6A1 VAL 24 HB -0.12 -0.04 0.07 -0.04 2.12 1.98 1ba6A1 VAL 24 HG13 -0.24 -0.04 -0.04 -0.04 0.97 0.61 1ba6A1 VAL 24 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 1ba6A1 GLY 25 H -0.04 0.45 -0.20 -0.55 8.43 8.10 1ba6A1 GLY 25 HA2 -0.02 0.01 0.41 -0.51 4.01 3.89 1ba6A1 GLY 25 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 1ba6A1 SER 26 H -0.01 0.47 -0.24 -0.55 8.46 8.13 1ba6A1 SER 26 HA -0.01 0.10 0.63 -0.75 4.49 4.46 1ba6A1 SER 26 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 1ba6A1 SER 26 HB3 0.00 -0.07 0.14 -0.04 3.93 3.97 1ba6A1 ASN 27 H -0.02 0.31 -0.90 -0.55 8.53 7.38 1ba6A1 ASN 27 HA -0.02 -0.05 0.38 -0.75 4.76 4.31 1ba6A1 ASN 27 HB2 -0.02 -0.21 0.03 -0.04 2.88 2.63 1ba6A1 ASN 27 HB3 -0.03 0.07 0.19 -0.04 2.79 2.97 1ba6A1 ASN 27 HD21 -0.03 -0.05 0.11 -0.04 7.03 7.02 1ba6A1 ASN 27 HD22 -0.02 -0.06 0.09 -0.04 7.74 7.71 1ba6A1 LYS 28 H -0.02 -0.08 0.17 -0.55 8.42 7.94 1ba6A1 LYS 28 HA -0.01 0.18 0.47 -0.75 4.32 4.20 1ba6A1 LYS 28 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 1ba6A1 LYS 28 HB3 -0.01 0.30 -0.05 -0.04 1.79 1.99 1ba6A1 LYS 28 HG2 -0.01 -0.24 -0.02 -0.04 1.46 1.15 1ba6A1 LYS 28 HG3 -0.01 -0.14 0.04 -0.04 1.46 1.30 1ba6A1 LYS 28 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 1ba6A1 LYS 28 HD3 -0.01 0.39 -0.07 -0.04 1.68 1.95 1ba6A1 LYS 28 HE2 -0.01 -0.19 -0.05 -0.04 2.99 2.70 1ba6A1 LYS 28 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1ba6A1 GLY 29 H -0.01 0.22 0.13 -0.55 8.43 8.22 1ba6A1 GLY 29 HA2 -0.01 0.09 0.34 -0.51 4.01 3.92 1ba6A1 GLY 29 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 1ba6A1 ALA 30 H -0.01 -0.09 -0.60 -0.55 8.40 7.15 1ba6A1 ALA 30 HA -0.01 0.05 0.22 -0.75 4.34 3.84 1ba6A1 ALA 30 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 1ba6A1 ILE 31 H -0.01 0.56 -0.45 -0.55 8.25 7.80 1ba6A1 ILE 31 HA -0.01 0.04 0.35 -0.75 4.18 3.81 1ba6A1 ILE 31 HB -0.01 0.02 0.07 -0.04 1.89 1.94 1ba6A1 ILE 31 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.46 1ba6A1 ILE 31 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1ba6A1 ILE 31 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 1ba6A1 ILE 31 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1ba6A1 ILE 32 H -0.01 0.02 -0.50 -0.55 8.25 7.21 1ba6A1 ILE 32 HA -0.01 0.08 0.28 -0.75 4.18 3.77 1ba6A1 ILE 32 HB -0.01 0.01 0.03 -0.04 1.89 1.87 1ba6A1 ILE 32 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.30 1ba6A1 ILE 32 HG13 -0.02 0.03 0.06 -0.04 1.21 1.24 1ba6A1 ILE 32 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1ba6A1 ILE 32 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 1ba6A1 GLY 33 H -0.01 0.25 -0.41 -0.55 8.43 7.71 1ba6A1 GLY 33 HA2 -0.01 0.17 0.77 -0.51 4.01 4.43 1ba6A1 GLY 33 HA3 -0.00 -0.06 0.25 -0.51 4.01 3.69 1ba6A1 LEU 34 H -0.00 0.30 0.10 -0.55 8.37 8.22 1ba6A1 LEU 34 HA -0.00 0.00 0.22 -0.75 4.35 3.81 1ba6A1 LEU 34 HB2 -0.00 0.18 -0.40 -0.04 1.64 1.37 1ba6A1 LEU 34 HB3 -0.00 0.00 0.15 -0.04 1.64 1.75 1ba6A1 LEU 34 HG -0.00 -0.06 0.10 -0.04 1.64 1.64 1ba6A1 LEU 34 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1ba6A1 LEU 34 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.88 1ba6A1 VAL 36 H 0.00 0.13 -0.00 -0.55 8.24 7.82 1ba6A1 VAL 36 HA 0.02 0.01 0.20 -0.75 4.13 3.61 1ba6A1 VAL 36 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1ba6A1 VAL 36 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1ba6A1 VAL 36 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1ba6A1 GLY 37 H 0.01 -0.11 0.11 -0.55 8.43 7.89 1ba6A1 GLY 37 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1ba6A1 GLY 37 HA3 0.02 0.22 0.80 -0.51 4.01 4.54 1ba6A1 GLY 38 H 0.01 -0.10 0.07 -0.55 8.43 7.85 1ba6A1 GLY 38 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 1ba6A1 GLY 38 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 1ba6A1 VAL 39 H 0.00 0.18 0.03 -0.55 8.24 7.91 1ba6A1 VAL 39 HA 0.00 0.22 0.67 -0.75 4.13 4.28 1ba6A1 VAL 39 HB 0.00 0.05 0.11 -0.04 2.12 2.25 1ba6A1 VAL 39 HG13 -0.00 0.05 0.09 -0.04 0.97 1.07 1ba6A1 VAL 39 HG23 0.00 0.01 -0.16 -0.04 0.95 0.77 1ba6A1 VAL 40 H 0.00 0.10 -0.88 -0.55 8.24 6.92 1ba6A1 VAL 40 HA 0.00 0.05 0.08 -0.75 4.13 3.51 1ba6A1 VAL 40 HB 0.00 0.19 -0.08 -0.04 2.12 2.19 1ba6A1 VAL 40 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 1ba6A1 VAL 40 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.78