============================================================================= 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 -4.842 -8.574 10.675 -99.200 -91.000 HIS 6 0.900 -8.179 -10.305 2.066 -99.200 -91.000 TYR 10 0.840 -14.267 -6.886 9.728 -99.200 -91.000 HIS 13 0.900 -8.454 6.308 3.548 -99.200 -91.000 HIS 14 0.900 -12.903 0.186 2.893 -99.200 -91.000 PHE 19 1.000 -0.773 -4.614 2.012 -99.200 -91.000 PHE 20 1.000 -0.617 4.051 0.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A2 ASP 1 HA 0.03 -0.03 0.12 -0.75 4.63 3.99 1ba6A2 ASP 1 HB2 0.01 0.03 0.05 -0.04 2.71 2.77 1ba6A2 ASP 1 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1ba6A2 ALA 2 H -0.06 0.24 -0.08 -0.55 8.40 7.94 1ba6A2 ALA 2 HA 0.28 0.01 0.44 -0.75 4.34 4.32 1ba6A2 ALA 2 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1ba6A2 GLU 3 H -0.00 0.18 0.07 -0.55 8.60 8.30 1ba6A2 GLU 3 HA -0.30 0.24 0.74 -0.75 4.29 4.22 1ba6A2 GLU 3 HB2 -0.02 0.02 0.03 -0.04 2.09 2.07 1ba6A2 GLU 3 HB3 0.02 0.00 0.10 -0.04 1.99 2.08 1ba6A2 GLU 3 HG2 0.10 0.05 -0.04 -0.04 2.34 2.41 1ba6A2 GLU 3 HG3 -0.13 0.02 0.00 -0.04 2.34 2.19 1ba6A2 PHE 4 H -0.20 0.06 -0.05 -0.55 8.34 7.59 1ba6A2 PHE 4 HA -0.01 0.06 0.45 -0.75 4.62 4.36 1ba6A2 PHE 4 HB2 -0.04 0.07 -0.00 -0.04 3.15 3.14 1ba6A2 PHE 4 HB3 -0.03 0.04 0.08 -0.04 3.06 3.11 1ba6A2 PHE 4 HD2 -0.05 -0.01 -0.05 -0.04 7.28 7.13 1ba6A2 PHE 4 HE2 -0.02 0.06 0.04 -0.04 7.38 7.42 1ba6A2 PHE 4 HZ -0.00 0.05 0.01 -0.04 7.32 7.33 1ba6A2 ARG 5 H 0.06 0.16 0.21 -0.55 8.46 8.34 1ba6A2 ARG 5 HA -0.02 0.05 0.33 -0.75 4.34 3.94 1ba6A2 ARG 5 HB2 0.02 -0.03 -0.07 -0.04 1.90 1.78 1ba6A2 ARG 5 HB3 -0.06 0.10 -0.04 -0.04 1.80 1.76 1ba6A2 ARG 5 HG2 -0.29 0.02 0.09 -0.04 1.67 1.45 1ba6A2 ARG 5 HG3 -0.04 0.01 0.05 -0.04 1.67 1.64 1ba6A2 ARG 5 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 1ba6A2 ARG 5 HD3 -0.15 -0.01 0.02 -0.04 3.22 3.04 1ba6A2 HIS 6 H -0.00 0.26 -0.33 -0.55 8.41 7.79 1ba6A2 HIS 6 HA -0.01 0.05 0.12 -0.75 4.63 4.03 1ba6A2 HIS 6 HB2 0.05 -0.00 0.08 -0.04 3.26 3.35 1ba6A2 HIS 6 HB3 0.02 -0.01 -0.04 -0.04 3.20 3.13 1ba6A2 HIS 6 HD2 0.01 -0.07 -0.25 -0.04 6.97 6.62 1ba6A2 HIS 6 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.61 1ba6A2 ASP 7 H -0.43 0.37 -0.73 -0.55 8.40 7.07 1ba6A2 ASP 7 HA -0.16 -0.10 0.34 -0.75 4.63 3.96 1ba6A2 ASP 7 HB2 -0.26 -0.04 -0.00 -0.04 2.71 2.36 1ba6A2 ASP 7 HB3 -0.64 0.15 0.04 -0.04 2.70 2.21 1ba6A2 SER 8 H 0.05 0.11 0.29 -0.55 8.46 8.37 1ba6A2 SER 8 HA 0.09 0.01 0.36 -0.75 4.49 4.18 1ba6A2 SER 8 HB2 0.20 0.23 -0.15 -0.04 3.95 4.18 1ba6A2 SER 8 HB3 0.18 -0.10 0.19 -0.04 3.93 4.15 1ba6A2 GLY 9 H 0.11 -0.18 0.19 -0.55 8.43 8.00 1ba6A2 GLY 9 HA2 -0.04 0.19 0.64 -0.51 4.01 4.28 1ba6A2 GLY 9 HA3 0.05 0.10 0.33 -0.51 4.01 3.99 1ba6A2 TYR 10 H 0.18 -0.16 0.13 -0.55 8.29 7.88 1ba6A2 TYR 10 HA 0.07 0.22 0.76 -0.75 4.56 4.86 1ba6A2 TYR 10 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 1ba6A2 TYR 10 HB3 0.04 0.00 0.20 -0.04 2.98 3.17 1ba6A2 TYR 10 HD2 0.05 -0.00 0.06 -0.04 7.15 7.22 1ba6A2 TYR 10 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1ba6A2 GLU 11 H 0.15 0.39 -0.64 -0.55 8.60 7.96 1ba6A2 GLU 11 HA 0.00 0.09 0.44 -0.75 4.29 4.06 1ba6A2 GLU 11 HB2 0.09 -0.12 -0.54 -0.04 2.09 1.48 1ba6A2 GLU 11 HB3 0.07 0.05 -0.23 -0.04 1.99 1.84 1ba6A2 GLU 11 HG2 0.05 -0.01 0.14 -0.04 2.34 2.48 1ba6A2 GLU 11 HG3 0.08 0.02 -0.03 -0.04 2.34 2.37 1ba6A2 VAL 12 H -0.02 0.13 0.07 -0.55 8.24 7.87 1ba6A2 VAL 12 HA -0.17 0.05 0.41 -0.75 4.13 3.67 1ba6A2 VAL 12 HB -0.05 0.03 0.10 -0.04 2.12 2.16 1ba6A2 VAL 12 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1ba6A2 VAL 12 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 1ba6A2 HIS 13 H -0.21 0.13 0.15 -0.55 8.41 7.94 1ba6A2 HIS 13 HA -0.19 0.05 0.28 -0.75 4.63 4.03 1ba6A2 HIS 13 HB2 -0.08 -0.02 -0.03 -0.04 3.26 3.09 1ba6A2 HIS 13 HB3 -0.06 0.11 -0.16 -0.04 3.20 3.05 1ba6A2 HIS 13 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.90 1ba6A2 HIS 13 HE1 -0.06 0.03 0.04 -0.04 7.75 7.72 1ba6A2 HIS 14 H -0.77 0.10 -0.40 -0.55 8.41 6.80 1ba6A2 HIS 14 HA 0.04 -0.08 0.18 -0.75 4.63 4.02 1ba6A2 HIS 14 HB2 0.03 0.22 -0.17 -0.04 3.26 3.30 1ba6A2 HIS 14 HB3 0.03 -0.07 -0.20 -0.04 3.20 2.92 1ba6A2 HIS 14 HD2 -0.00 0.08 0.05 -0.04 6.97 7.05 1ba6A2 HIS 14 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1ba6A2 GLN 15 H 0.09 0.22 0.32 -0.55 8.47 8.55 1ba6A2 GLN 15 HA 0.08 0.17 0.73 -0.75 4.36 4.58 1ba6A2 GLN 15 HB2 -0.22 0.09 0.10 -0.04 2.15 2.07 1ba6A2 GLN 15 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1ba6A2 GLN 15 HG2 -0.09 -0.03 -0.05 -0.04 2.40 2.19 1ba6A2 GLN 15 HG3 0.01 0.17 -0.03 -0.04 2.39 2.50 1ba6A2 GLN 15 HE21 0.29 0.30 -0.28 -0.04 6.97 7.24 1ba6A2 GLN 15 HE22 -0.17 -0.19 -0.27 -0.04 7.69 7.02 1ba6A2 LYS 16 H 0.17 0.27 0.05 -0.55 8.42 8.35 1ba6A2 LYS 16 HA 0.36 0.03 0.36 -0.75 4.32 4.31 1ba6A2 LYS 16 HB2 0.08 0.01 -0.22 -0.04 1.87 1.69 1ba6A2 LYS 16 HB3 0.10 0.18 0.05 -0.04 1.79 2.08 1ba6A2 LYS 16 HG2 -0.29 0.07 0.03 -0.04 1.46 1.23 1ba6A2 LYS 16 HG3 0.07 -0.17 0.16 -0.04 1.46 1.48 1ba6A2 LYS 16 HD2 -0.63 -0.02 0.04 -0.04 1.69 1.04 1ba6A2 LYS 16 HD3 -0.06 0.01 0.05 -0.04 1.68 1.65 1ba6A2 LYS 16 HE2 -0.31 0.02 0.00 -0.04 2.99 2.66 1ba6A2 LYS 16 HE3 -0.25 0.02 0.01 -0.04 2.99 2.73 1ba6A2 LEU 17 H 0.24 -0.03 -0.65 -0.55 8.37 7.38 1ba6A2 LEU 17 HA 0.36 0.12 0.31 -0.75 4.35 4.39 1ba6A2 LEU 17 HB2 0.13 0.04 -0.02 -0.04 1.64 1.74 1ba6A2 LEU 17 HB3 0.20 0.13 0.07 -0.04 1.64 2.00 1ba6A2 LEU 17 HG 0.10 -0.25 0.02 -0.04 1.64 1.47 1ba6A2 LEU 17 HD13 0.05 0.03 -0.22 -0.04 0.93 0.74 1ba6A2 LEU 17 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 1ba6A2 VAL 18 H 0.05 0.08 -0.24 -0.55 8.24 7.58 1ba6A2 VAL 18 HA -0.05 0.09 0.40 -0.75 4.13 3.82 1ba6A2 VAL 18 HB -0.37 0.07 0.07 -0.04 2.12 1.84 1ba6A2 VAL 18 HG13 -0.13 0.02 0.09 -0.04 0.97 0.91 1ba6A2 VAL 18 HG23 -0.85 0.01 0.02 -0.04 0.95 0.09 1ba6A2 PHE 19 H -0.17 0.13 -0.12 -0.55 8.34 7.63 1ba6A2 PHE 19 HA -0.02 -0.06 0.43 -0.75 4.62 4.21 1ba6A2 PHE 19 HB2 -0.15 0.17 0.15 -0.04 3.15 3.27 1ba6A2 PHE 19 HB3 -0.11 0.02 0.04 -0.04 3.06 2.96 1ba6A2 PHE 19 HD2 -0.04 -0.04 0.05 -0.04 7.28 7.21 1ba6A2 PHE 19 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 1ba6A2 PHE 19 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 1ba6A2 PHE 20 H 0.22 0.58 -0.16 -0.55 8.34 8.43 1ba6A2 PHE 20 HA 0.08 0.00 0.29 -0.75 4.62 4.24 1ba6A2 PHE 20 HB2 0.08 0.07 0.10 -0.04 3.15 3.36 1ba6A2 PHE 20 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.05 1ba6A2 PHE 20 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.14 1ba6A2 PHE 20 HE2 0.05 0.03 -0.00 -0.04 7.38 7.41 1ba6A2 PHE 20 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1ba6A2 ALA 21 H 0.13 0.22 -0.81 -0.55 8.40 7.40 1ba6A2 ALA 21 HA 0.09 0.16 0.90 -0.75 4.34 4.74 1ba6A2 ALA 21 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1ba6A2 GLU 22 H 0.03 0.58 0.25 -0.55 8.60 8.91 1ba6A2 GLU 22 HA 0.02 0.09 0.53 -0.75 4.29 4.17 1ba6A2 GLU 22 HB2 -0.06 -0.09 0.09 -0.04 2.09 1.98 1ba6A2 GLU 22 HB3 -0.02 0.12 -0.00 -0.04 1.99 2.05 1ba6A2 GLU 22 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.30 1ba6A2 GLU 22 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1ba6A2 ASP 23 H 0.07 0.24 0.21 -0.55 8.40 8.37 1ba6A2 ASP 23 HA 0.06 0.07 0.40 -0.75 4.63 4.41 1ba6A2 ASP 23 HB2 0.20 -0.11 0.19 -0.04 2.71 2.94 1ba6A2 ASP 23 HB3 0.06 0.06 -0.12 -0.04 2.70 2.65 1ba6A2 VAL 24 H 0.07 0.34 -0.37 -0.55 8.24 7.73 1ba6A2 VAL 24 HA 0.04 -0.02 0.27 -0.75 4.13 3.66 1ba6A2 VAL 24 HB 0.06 -0.05 -0.02 -0.04 2.12 2.07 1ba6A2 VAL 24 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 1ba6A2 VAL 24 HG23 0.08 -0.00 -0.13 -0.04 0.95 0.86 1ba6A2 GLY 25 H 0.05 0.17 -0.67 -0.55 8.43 7.43 1ba6A2 GLY 25 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 1ba6A2 GLY 25 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1ba6A2 SER 26 H 0.03 0.48 -0.17 -0.55 8.46 8.26 1ba6A2 SER 26 HA 0.02 0.07 0.53 -0.75 4.49 4.36 1ba6A2 SER 26 HB2 0.02 -0.08 0.18 -0.04 3.95 4.03 1ba6A2 SER 26 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 1ba6A2 ASN 27 H 0.02 0.39 -0.98 -0.55 8.53 7.42 1ba6A2 ASN 27 HA 0.02 -0.12 0.37 -0.75 4.76 4.28 1ba6A2 ASN 27 HB2 0.02 -0.31 0.10 -0.04 2.88 2.65 1ba6A2 ASN 27 HB3 0.02 0.10 0.16 -0.04 2.79 3.03 1ba6A2 ASN 27 HD21 0.02 -0.10 0.07 -0.04 7.03 6.98 1ba6A2 ASN 27 HD22 0.02 -0.06 0.06 -0.04 7.74 7.72 1ba6A2 LYS 28 H 0.01 -0.23 0.21 -0.55 8.42 7.86 1ba6A2 LYS 28 HA 0.01 0.18 0.45 -0.75 4.32 4.21 1ba6A2 LYS 28 HB2 0.01 0.01 0.20 -0.04 1.87 2.04 1ba6A2 LYS 28 HB3 0.01 0.27 -0.00 -0.04 1.79 2.03 1ba6A2 LYS 28 HG2 0.01 0.25 -0.12 -0.04 1.46 1.56 1ba6A2 LYS 28 HG3 0.01 -0.41 0.00 -0.04 1.46 1.02 1ba6A2 LYS 28 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1ba6A2 LYS 28 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1ba6A2 LYS 28 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1ba6A2 LYS 28 HE3 0.01 0.07 -0.01 -0.04 2.99 3.01 1ba6A2 GLY 29 H 0.01 0.16 0.15 -0.55 8.43 8.20 1ba6A2 GLY 29 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1ba6A2 GLY 29 HA3 0.01 0.16 0.41 -0.51 4.01 4.07 1ba6A2 ALA 30 H 0.00 -0.30 -0.43 -0.55 8.40 7.14 1ba6A2 ALA 30 HA -0.00 0.22 0.79 -0.75 4.34 4.59 1ba6A2 ALA 30 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.39 1ba6A2 ILE 31 H 0.00 -0.03 0.08 -0.55 8.25 7.76 1ba6A2 ILE 31 HA -0.01 0.11 0.30 -0.75 4.18 3.82 1ba6A2 ILE 31 HB 0.01 -0.13 0.05 -0.04 1.89 1.77 1ba6A2 ILE 31 HG12 0.01 -0.20 0.09 -0.04 1.49 1.34 1ba6A2 ILE 31 HG13 0.02 0.35 -0.16 -0.04 1.21 1.37 1ba6A2 ILE 31 HG23 0.00 0.08 -0.25 -0.04 0.93 0.72 1ba6A2 ILE 31 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1ba6A2 ILE 32 H 0.00 -0.14 -0.48 -0.55 8.25 7.08 1ba6A2 ILE 32 HA 0.01 0.10 0.27 -0.75 4.18 3.80 1ba6A2 ILE 32 HB 0.01 -0.03 -0.08 -0.04 1.89 1.75 1ba6A2 ILE 32 HG12 0.01 -0.27 -0.05 -0.04 1.49 1.14 1ba6A2 ILE 32 HG13 0.01 0.08 -0.02 -0.04 1.21 1.25 1ba6A2 ILE 32 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1ba6A2 ILE 32 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1ba6A2 GLY 33 H -0.00 0.07 -0.25 -0.55 8.43 7.70 1ba6A2 GLY 33 HA2 -0.01 0.09 0.47 -0.51 4.01 4.05 1ba6A2 GLY 33 HA3 -0.01 -0.02 0.23 -0.51 4.01 3.71 1ba6A2 LEU 34 H -0.01 0.45 -0.16 -0.55 8.37 8.11 1ba6A2 LEU 34 HA -0.03 -0.02 0.13 -0.75 4.35 3.67 1ba6A2 LEU 34 HB2 -0.04 0.18 -0.51 -0.04 1.64 1.23 1ba6A2 LEU 34 HB3 -0.05 -0.00 0.10 -0.04 1.64 1.64 1ba6A2 LEU 34 HG -0.05 -0.04 0.01 -0.04 1.64 1.52 1ba6A2 LEU 34 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 1ba6A2 LEU 34 HD23 -0.08 -0.03 0.00 -0.04 0.89 0.75 1ba6A2 VAL 36 H -0.02 0.11 0.04 -0.55 8.24 7.82 1ba6A2 VAL 36 HA -0.01 0.00 0.21 -0.75 4.13 3.58 1ba6A2 VAL 36 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1ba6A2 VAL 36 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1ba6A2 VAL 36 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.86 1ba6A2 GLY 37 H -0.01 0.05 0.07 -0.55 8.43 8.00 1ba6A2 GLY 37 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 1ba6A2 GLY 37 HA3 -0.01 0.20 0.66 -0.51 4.01 4.35 1ba6A2 GLY 38 H -0.01 0.00 0.05 -0.55 8.43 7.93 1ba6A2 GLY 38 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 1ba6A2 GLY 38 HA3 -0.01 0.12 0.32 -0.51 4.01 3.93 1ba6A2 VAL 39 H -0.01 0.16 0.05 -0.55 8.24 7.89 1ba6A2 VAL 39 HA -0.01 0.20 0.64 -0.75 4.13 4.20 1ba6A2 VAL 39 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1ba6A2 VAL 39 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1ba6A2 VAL 39 HG23 -0.01 0.03 0.11 -0.04 0.95 1.04 1ba6A2 VAL 40 H -0.01 0.08 -0.99 -0.55 8.24 6.77 1ba6A2 VAL 40 HA -0.01 0.09 0.14 -0.75 4.13 3.61 1ba6A2 VAL 40 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 1ba6A2 VAL 40 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 1ba6A2 VAL 40 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92