============================================================================= 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 -8.000 -18.016 -2.292 -99.200 -91.000 HIS 6 0.900 -6.955 -14.474 -12.674 -99.200 -91.000 TYR 10 0.840 -15.497 -3.464 -3.117 -99.200 -91.000 HIS 13 0.900 -12.821 6.212 -2.482 -99.200 -91.000 HIS 14 0.900 -8.309 6.622 -3.542 -99.200 -91.000 PHE 19 1.000 -4.020 -2.912 -1.602 -99.200 -91.000 PHE 20 1.000 1.738 0.950 -9.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A6 ASP 1 HA 0.02 -0.04 0.13 -0.75 4.63 3.98 1ba4A6 ASP 1 HB2 0.14 -0.13 0.08 -0.04 2.71 2.76 1ba4A6 ASP 1 HB3 0.06 0.04 0.04 -0.04 2.70 2.79 1ba4A6 ALA 2 H 0.05 0.11 0.03 -0.55 8.40 8.05 1ba4A6 ALA 2 HA -0.16 -0.02 0.24 -0.75 4.34 3.64 1ba4A6 ALA 2 HB3 -0.05 0.08 -0.07 -0.04 1.41 1.32 1ba4A6 GLU 3 H -1.48 0.06 -0.63 -0.55 8.60 6.01 1ba4A6 GLU 3 HA -0.31 0.15 0.67 -0.75 4.29 4.05 1ba4A6 GLU 3 HB2 -0.19 -0.03 0.14 -0.04 2.09 1.97 1ba4A6 GLU 3 HB3 -0.26 0.16 -0.03 -0.04 1.99 1.82 1ba4A6 GLU 3 HG2 -0.76 -0.11 -0.13 -0.04 2.34 1.29 1ba4A6 GLU 3 HG3 -0.14 -0.02 0.03 -0.04 2.34 2.17 1ba4A6 PHE 4 H -0.48 0.27 -0.82 -0.55 8.34 6.75 1ba4A6 PHE 4 HA -0.02 0.19 0.75 -0.75 4.62 4.79 1ba4A6 PHE 4 HB2 -0.04 0.01 0.11 -0.04 3.15 3.19 1ba4A6 PHE 4 HB3 -0.03 0.06 0.04 -0.04 3.06 3.09 1ba4A6 PHE 4 HD2 -0.02 0.11 -0.15 -0.04 7.28 7.18 1ba4A6 PHE 4 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 1ba4A6 PHE 4 HZ -0.01 0.07 -0.02 -0.04 7.32 7.31 1ba4A6 ARG 5 H 0.02 0.21 -0.17 -0.55 8.46 7.97 1ba4A6 ARG 5 HA 0.06 0.02 0.31 -0.75 4.34 3.98 1ba4A6 ARG 5 HB2 -0.05 0.12 -0.16 -0.04 1.90 1.77 1ba4A6 ARG 5 HB3 -0.10 0.03 0.11 -0.04 1.80 1.81 1ba4A6 ARG 5 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 1ba4A6 ARG 5 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 1ba4A6 ARG 5 HD2 0.07 -0.02 0.04 -0.04 3.22 3.27 1ba4A6 ARG 5 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 1ba4A6 HIS 6 H 0.05 0.05 -0.03 -0.55 8.41 7.94 1ba4A6 HIS 6 HA -0.02 0.07 0.29 -0.75 4.63 4.21 1ba4A6 HIS 6 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 1ba4A6 HIS 6 HB3 0.00 -0.06 0.04 -0.04 3.20 3.14 1ba4A6 HIS 6 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 1ba4A6 HIS 6 HE1 0.02 -0.05 -0.08 -0.04 7.75 7.59 1ba4A6 ASP 7 H -0.07 -0.10 -0.67 -0.55 8.40 7.01 1ba4A6 ASP 7 HA -0.06 0.06 0.45 -0.75 4.63 4.32 1ba4A6 ASP 7 HB2 0.06 -0.12 0.09 -0.04 2.71 2.70 1ba4A6 ASP 7 HB3 0.04 0.28 0.09 -0.04 2.70 3.07 1ba4A6 SER 8 H 0.03 0.03 0.16 -0.55 8.46 8.14 1ba4A6 SER 8 HA 0.05 -0.03 0.33 -0.75 4.49 4.09 1ba4A6 SER 8 HB2 0.07 -0.13 0.11 -0.04 3.95 3.96 1ba4A6 SER 8 HB3 0.06 -0.03 -0.06 -0.04 3.93 3.86 1ba4A6 GLY 9 H 0.10 0.03 0.03 -0.55 8.43 8.04 1ba4A6 GLY 9 HA2 0.08 0.12 0.41 -0.51 4.01 4.12 1ba4A6 GLY 9 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 1ba4A6 TYR 10 H 0.12 0.07 0.06 -0.55 8.29 7.99 1ba4A6 TYR 10 HA 0.02 -0.03 0.39 -0.75 4.56 4.19 1ba4A6 TYR 10 HB2 0.03 -0.04 -0.04 -0.04 3.06 2.96 1ba4A6 TYR 10 HB3 0.04 0.20 -0.08 -0.04 2.98 3.10 1ba4A6 TYR 10 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 1ba4A6 TYR 10 HE2 0.02 -0.07 0.00 -0.04 6.85 6.76 1ba4A6 GLU 11 H -0.46 0.09 0.12 -0.55 8.60 7.80 1ba4A6 GLU 11 HA -0.27 0.07 0.57 -0.75 4.29 3.91 1ba4A6 GLU 11 HB2 -0.34 -0.03 0.20 -0.04 2.09 1.88 1ba4A6 GLU 11 HB3 -0.23 0.08 0.04 -0.04 1.99 1.84 1ba4A6 GLU 11 HG2 -0.12 0.05 0.01 -0.04 2.34 2.24 1ba4A6 GLU 11 HG3 -0.11 -0.09 0.05 -0.04 2.34 2.15 1ba4A6 VAL 12 H -0.22 0.18 0.22 -0.55 8.24 7.87 1ba4A6 VAL 12 HA -0.15 0.20 0.79 -0.75 4.13 4.21 1ba4A6 VAL 12 HB -0.01 -0.28 0.15 -0.04 2.12 1.94 1ba4A6 VAL 12 HG13 0.15 0.09 -0.10 -0.04 0.97 1.06 1ba4A6 VAL 12 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.83 1ba4A6 HIS 13 H -0.02 0.09 0.16 -0.55 8.41 8.09 1ba4A6 HIS 13 HA -0.27 0.21 0.57 -0.75 4.63 4.38 1ba4A6 HIS 13 HB2 -0.30 -0.01 0.22 -0.04 3.26 3.14 1ba4A6 HIS 13 HB3 -1.22 0.01 0.12 -0.04 3.20 2.07 1ba4A6 HIS 13 HD2 -0.09 0.00 -0.00 -0.04 6.97 6.84 1ba4A6 HIS 13 HE1 0.03 0.02 0.00 -0.04 7.75 7.77 1ba4A6 HIS 14 H -0.28 0.02 0.17 -0.55 8.41 7.78 1ba4A6 HIS 14 HA -0.04 0.19 0.55 -0.75 4.63 4.58 1ba4A6 HIS 14 HB2 -0.03 -0.00 0.05 -0.04 3.26 3.25 1ba4A6 HIS 14 HB3 -0.01 0.09 0.12 -0.04 3.20 3.35 1ba4A6 HIS 14 HD2 0.01 0.17 -0.19 -0.04 6.97 6.92 1ba4A6 HIS 14 HE1 0.07 0.04 -0.03 -0.04 7.75 7.80 1ba4A6 GLN 15 H -0.11 -0.02 0.12 -0.55 8.47 7.91 1ba4A6 GLN 15 HA -0.41 0.11 0.41 -0.75 4.36 3.71 1ba4A6 GLN 15 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.18 1ba4A6 GLN 15 HB3 -0.12 0.13 0.02 -0.04 2.02 2.01 1ba4A6 GLN 15 HG2 0.10 0.11 0.07 -0.04 2.40 2.65 1ba4A6 GLN 15 HG3 -0.03 0.07 0.09 -0.04 2.39 2.48 1ba4A6 GLN 15 HE21 -0.04 0.14 -0.02 -0.04 6.97 7.01 1ba4A6 GLN 15 HE22 -0.14 0.00 0.14 -0.04 7.69 7.65 1ba4A6 LYS 16 H -0.13 0.06 -0.25 -0.55 8.42 7.54 1ba4A6 LYS 16 HA 0.06 0.12 0.36 -0.75 4.32 4.11 1ba4A6 LYS 16 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 1ba4A6 LYS 16 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.76 1ba4A6 LYS 16 HG2 0.10 0.03 0.03 -0.04 1.46 1.58 1ba4A6 LYS 16 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 1ba4A6 LYS 16 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 1ba4A6 LYS 16 HD3 0.23 -0.01 0.05 -0.04 1.68 1.90 1ba4A6 LYS 16 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 1ba4A6 LYS 16 HE3 0.09 0.07 0.01 -0.04 2.99 3.12 1ba4A6 LEU 17 H -0.04 0.09 -0.20 -0.55 8.37 7.67 1ba4A6 LEU 17 HA 0.21 0.06 0.41 -0.75 4.35 4.28 1ba4A6 LEU 17 HB2 0.13 0.03 0.08 -0.04 1.64 1.84 1ba4A6 LEU 17 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1ba4A6 LEU 17 HG 0.04 0.14 0.08 -0.04 1.64 1.87 1ba4A6 LEU 17 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.77 1ba4A6 LEU 17 HD23 0.04 0.00 0.04 -0.04 0.89 0.93 1ba4A6 VAL 18 H -0.13 0.51 -0.18 -0.55 8.24 7.89 1ba4A6 VAL 18 HA -0.03 0.00 0.37 -0.75 4.13 3.73 1ba4A6 VAL 18 HB -0.46 0.12 0.23 -0.04 2.12 1.97 1ba4A6 VAL 18 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1ba4A6 VAL 18 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.85 1ba4A6 PHE 19 H -0.54 0.57 -0.10 -0.55 8.34 7.71 1ba4A6 PHE 19 HA 0.03 0.00 0.40 -0.75 4.62 4.30 1ba4A6 PHE 19 HB2 0.08 0.10 0.14 -0.04 3.15 3.43 1ba4A6 PHE 19 HB3 0.04 -0.02 0.05 -0.04 3.06 3.09 1ba4A6 PHE 19 HD2 0.04 -0.03 -0.01 -0.04 7.28 7.24 1ba4A6 PHE 19 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.28 1ba4A6 PHE 19 HZ 0.04 -0.05 -0.02 -0.04 7.32 7.26 1ba4A6 PHE 20 H 0.28 0.46 -0.14 -0.55 8.34 8.39 1ba4A6 PHE 20 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 1ba4A6 PHE 20 HB2 0.04 -0.02 0.11 -0.04 3.15 3.24 1ba4A6 PHE 20 HB3 0.02 0.09 0.26 -0.04 3.06 3.40 1ba4A6 PHE 20 HD2 0.01 0.02 0.07 -0.04 7.28 7.34 1ba4A6 PHE 20 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1ba4A6 PHE 20 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1ba4A6 ALA 21 H -0.14 0.75 -0.04 -0.55 8.40 8.42 1ba4A6 ALA 21 HA -0.79 -0.04 0.38 -0.75 4.34 3.13 1ba4A6 ALA 21 HB3 -0.15 0.03 0.11 -0.04 1.41 1.35 1ba4A6 GLU 22 H -0.05 0.58 -0.15 -0.55 8.60 8.43 1ba4A6 GLU 22 HA -0.04 -0.02 0.42 -0.75 4.29 3.90 1ba4A6 GLU 22 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1ba4A6 GLU 22 HB3 0.07 0.18 0.25 -0.04 1.99 2.45 1ba4A6 GLU 22 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.19 1ba4A6 GLU 22 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 1ba4A6 ASP 23 H -0.02 0.60 -0.07 -0.55 8.40 8.37 1ba4A6 ASP 23 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 1ba4A6 ASP 23 HB2 0.04 0.08 0.18 -0.04 2.71 2.98 1ba4A6 ASP 23 HB3 0.01 0.07 0.18 -0.04 2.70 2.92 1ba4A6 VAL 24 H -0.17 0.67 -0.06 -0.55 8.24 8.12 1ba4A6 VAL 24 HA -0.06 -0.07 0.39 -0.75 4.13 3.63 1ba4A6 VAL 24 HB -0.34 0.21 0.21 -0.04 2.12 2.16 1ba4A6 VAL 24 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.73 1ba4A6 VAL 24 HG23 -0.54 -0.04 -0.05 -0.04 0.95 0.28 1ba4A6 GLY 25 H -0.12 0.70 -0.12 -0.55 8.43 8.35 1ba4A6 GLY 25 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.76 1ba4A6 GLY 25 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 1ba4A6 SER 26 H -0.03 0.41 -0.27 -0.55 8.46 8.02 1ba4A6 SER 26 HA -0.01 0.06 0.64 -0.75 4.49 4.42 1ba4A6 SER 26 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 1ba4A6 SER 26 HB3 -0.01 0.08 0.19 -0.04 3.93 4.14 1ba4A6 ASN 27 H -0.02 0.64 0.17 -0.55 8.53 8.77 1ba4A6 ASN 27 HA -0.00 -0.03 0.43 -0.75 4.76 4.40 1ba4A6 ASN 27 HB2 -0.01 0.08 0.17 -0.04 2.88 3.07 1ba4A6 ASN 27 HB3 0.01 -0.05 -0.02 -0.04 2.79 2.68 1ba4A6 ASN 27 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1ba4A6 ASN 27 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.71 1ba4A6 LYS 28 H -0.02 0.78 -0.05 -0.55 8.42 8.58 1ba4A6 LYS 28 HA -0.00 -0.04 0.35 -0.75 4.32 3.87 1ba4A6 LYS 28 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1ba4A6 LYS 28 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1ba4A6 LYS 28 HG2 -0.02 0.08 -0.10 -0.04 1.46 1.37 1ba4A6 LYS 28 HG3 -0.01 -0.06 -0.14 -0.04 1.46 1.20 1ba4A6 LYS 28 HD2 -0.04 -0.03 -0.19 -0.04 1.69 1.39 1ba4A6 LYS 28 HD3 -0.03 0.09 0.08 -0.04 1.68 1.78 1ba4A6 LYS 28 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1ba4A6 LYS 28 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ba4A6 GLY 29 H -0.01 0.39 -0.45 -0.55 8.43 7.81 1ba4A6 GLY 29 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1ba4A6 GLY 29 HA3 -0.01 0.10 0.36 -0.51 4.01 3.96 1ba4A6 ALA 30 H -0.00 0.33 0.00 -0.55 8.40 8.18 1ba4A6 ALA 30 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1ba4A6 ALA 30 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1ba4A6 ILE 31 H 0.00 0.63 -0.11 -0.55 8.25 8.22 1ba4A6 ILE 31 HA 0.01 -0.01 0.37 -0.75 4.18 3.78 1ba4A6 ILE 31 HB 0.00 0.08 0.14 -0.04 1.89 2.08 1ba4A6 ILE 31 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 1ba4A6 ILE 31 HG13 0.01 0.07 -0.01 -0.04 1.21 1.24 1ba4A6 ILE 31 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1ba4A6 ILE 31 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1ba4A6 ILE 32 H 0.00 0.73 -0.09 -0.55 8.25 8.33 1ba4A6 ILE 32 HA 0.00 -0.01 0.44 -0.75 4.18 3.86 1ba4A6 ILE 32 HB -0.00 0.15 0.20 -0.04 1.89 2.19 1ba4A6 ILE 32 HG12 0.00 -0.07 0.05 -0.04 1.49 1.43 1ba4A6 ILE 32 HG13 0.00 0.08 0.14 -0.04 1.21 1.38 1ba4A6 ILE 32 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.82 1ba4A6 ILE 32 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 1ba4A6 GLY 33 H 0.00 0.48 -0.17 -0.55 8.43 8.19 1ba4A6 GLY 33 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 1ba4A6 GLY 33 HA3 0.00 0.06 0.37 -0.51 4.01 3.92 1ba4A6 LEU 34 H 0.00 0.67 -0.00 -0.55 8.37 8.49 1ba4A6 LEU 34 HA 0.00 -0.08 0.44 -0.75 4.35 3.96 1ba4A6 LEU 34 HB2 0.00 0.00 -0.02 -0.04 1.64 1.58 1ba4A6 LEU 34 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1ba4A6 LEU 34 HG 0.00 0.20 0.25 -0.04 1.64 2.05 1ba4A6 LEU 34 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1ba4A6 LEU 34 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 1ba4A6 MET 35 H 0.00 0.60 -0.16 -0.55 8.47 8.37 1ba4A6 MET 35 HA 0.00 -0.00 0.37 -0.75 4.52 4.14 1ba4A6 MET 35 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1ba4A6 MET 35 HB3 0.00 0.05 0.16 -0.04 2.03 2.21 1ba4A6 MET 35 HG2 0.00 -0.06 -0.02 -0.04 2.63 2.51 1ba4A6 MET 35 HG3 0.00 0.02 -0.13 -0.04 2.56 2.41 1ba4A6 MET 35 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1ba4A6 VAL 36 H 0.00 0.59 -0.11 -0.55 8.24 8.17 1ba4A6 VAL 36 HA 0.00 -0.01 0.41 -0.75 4.13 3.78 1ba4A6 VAL 36 HB 0.00 0.13 0.25 -0.04 2.12 2.45 1ba4A6 VAL 36 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 1ba4A6 VAL 36 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 1ba4A6 GLY 37 H 0.00 0.25 -0.01 -0.55 8.43 8.12 1ba4A6 GLY 37 HA2 0.00 0.15 0.39 -0.51 4.01 4.04 1ba4A6 GLY 37 HA3 0.00 -0.04 0.33 -0.51 4.01 3.80 1ba4A6 GLY 38 H 0.00 0.37 0.25 -0.55 8.43 8.50 1ba4A6 GLY 38 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1ba4A6 GLY 38 HA3 0.00 0.14 0.45 -0.51 4.01 4.09 1ba4A6 VAL 39 H 0.00 0.08 -0.85 -0.55 8.24 6.92 1ba4A6 VAL 39 HA 0.00 0.15 0.58 -0.75 4.13 4.11 1ba4A6 VAL 39 HB 0.00 -0.01 0.03 -0.04 2.12 2.11 1ba4A6 VAL 39 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 1ba4A6 VAL 39 HG23 0.00 0.02 -0.05 -0.04 0.95 0.87 1ba4A6 VAL 40 H 0.00 0.12 -1.04 -0.55 8.24 6.77 1ba4A6 VAL 40 HA 0.00 0.11 0.19 -0.75 4.13 3.68 1ba4A6 VAL 40 HB 0.00 0.05 -0.03 -0.04 2.12 2.10 1ba4A6 VAL 40 HG13 -0.00 0.01 0.01 -0.04 0.97 0.94 1ba4A6 VAL 40 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83