============================================================================= 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 10.734 7.177 -19.283 -99.200 -91.000 HIS 6 0.900 7.296 -0.663 -11.750 -99.200 -91.000 TYR 10 0.840 1.558 7.602 -5.446 -99.200 -91.000 HIS 13 0.900 -7.697 10.480 -3.211 -99.200 -91.000 HIS 14 0.900 -8.865 4.885 -7.484 -99.200 -91.000 PHE 19 1.000 -3.717 -3.535 -1.498 -99.200 -91.000 PHE 20 1.000 2.013 0.815 -9.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A2 ASP 1 HA 0.04 -0.05 0.19 -0.75 4.63 4.05 1ba4A2 ASP 1 HB2 0.00 0.08 0.00 -0.04 2.71 2.76 1ba4A2 ASP 1 HB3 -0.03 0.04 0.05 -0.04 2.70 2.73 1ba4A2 ALA 2 H 0.02 0.15 -0.01 -0.55 8.40 8.02 1ba4A2 ALA 2 HA -0.19 0.21 0.67 -0.75 4.34 4.27 1ba4A2 ALA 2 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1ba4A2 GLU 3 H -0.21 0.48 -0.49 -0.55 8.60 7.84 1ba4A2 GLU 3 HA -0.15 0.01 0.23 -0.75 4.29 3.63 1ba4A2 GLU 3 HB2 -0.35 0.14 -0.27 -0.04 2.09 1.57 1ba4A2 GLU 3 HB3 -0.16 -0.00 0.19 -0.04 1.99 1.97 1ba4A2 GLU 3 HG2 -0.14 0.04 -0.02 -0.04 2.34 2.18 1ba4A2 GLU 3 HG3 -0.11 0.02 -0.04 -0.04 2.34 2.18 1ba4A2 PHE 4 H -0.13 0.06 -0.44 -0.55 8.34 7.28 1ba4A2 PHE 4 HA 0.02 0.22 0.76 -0.75 4.62 4.87 1ba4A2 PHE 4 HB2 -0.00 -0.06 -0.02 -0.04 3.15 3.02 1ba4A2 PHE 4 HB3 0.01 0.02 0.15 -0.04 3.06 3.19 1ba4A2 PHE 4 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.17 1ba4A2 PHE 4 HE2 0.01 -0.04 0.01 -0.04 7.38 7.31 1ba4A2 PHE 4 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 1ba4A2 ARG 5 H -0.01 0.09 -0.41 -0.55 8.46 7.58 1ba4A2 ARG 5 HA -0.12 0.25 0.75 -0.75 4.34 4.47 1ba4A2 ARG 5 HB2 -0.07 -0.06 -0.03 -0.04 1.90 1.70 1ba4A2 ARG 5 HB3 -0.17 0.02 0.12 -0.04 1.80 1.73 1ba4A2 ARG 5 HG2 -0.07 0.05 0.02 -0.04 1.67 1.63 1ba4A2 ARG 5 HG3 -0.07 0.03 0.01 -0.04 1.67 1.60 1ba4A2 ARG 5 HD2 -0.22 -0.00 0.04 -0.04 3.22 2.99 1ba4A2 ARG 5 HD3 -0.71 0.01 -0.03 -0.04 3.22 2.44 1ba4A2 HIS 6 H 0.09 0.20 -0.50 -0.55 8.41 7.65 1ba4A2 HIS 6 HA 0.18 0.06 0.17 -0.75 4.63 4.29 1ba4A2 HIS 6 HB2 0.40 -0.01 0.08 -0.04 3.26 3.69 1ba4A2 HIS 6 HB3 0.16 0.01 -0.04 -0.04 3.20 3.28 1ba4A2 HIS 6 HD2 0.10 -0.00 -0.18 -0.04 6.97 6.85 1ba4A2 HIS 6 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 1ba4A2 ASP 7 H 0.02 -0.16 -0.88 -0.55 8.40 6.82 1ba4A2 ASP 7 HA 0.03 0.05 0.33 -0.75 4.63 4.28 1ba4A2 ASP 7 HB2 0.03 0.02 -0.05 -0.04 2.71 2.67 1ba4A2 ASP 7 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1ba4A2 SER 8 H 0.01 0.26 0.25 -0.55 8.46 8.43 1ba4A2 SER 8 HA 0.23 0.06 0.49 -0.75 4.49 4.51 1ba4A2 SER 8 HB2 -0.50 0.09 -0.01 -0.04 3.95 3.49 1ba4A2 SER 8 HB3 -0.25 -0.17 0.11 -0.04 3.93 3.58 1ba4A2 GLY 9 H 0.07 0.07 0.03 -0.55 8.43 8.06 1ba4A2 GLY 9 HA2 -0.14 0.03 0.11 -0.51 4.01 3.51 1ba4A2 GLY 9 HA3 -0.01 0.11 0.57 -0.51 4.01 4.18 1ba4A2 TYR 10 H -0.43 0.19 0.17 -0.55 8.29 7.67 1ba4A2 TYR 10 HA -0.01 0.15 0.51 -0.75 4.56 4.45 1ba4A2 TYR 10 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 1ba4A2 TYR 10 HB3 0.00 0.16 -0.13 -0.04 2.98 2.97 1ba4A2 TYR 10 HD2 0.02 0.08 -0.41 -0.04 7.15 6.81 1ba4A2 TYR 10 HE2 0.08 0.03 -0.06 -0.04 6.85 6.86 1ba4A2 GLU 11 H 0.16 0.18 0.12 -0.55 8.60 8.52 1ba4A2 GLU 11 HA -0.04 0.04 0.66 -0.75 4.29 4.20 1ba4A2 GLU 11 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 1ba4A2 GLU 11 HB3 0.04 0.01 0.17 -0.04 1.99 2.17 1ba4A2 GLU 11 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.27 1ba4A2 GLU 11 HG3 -0.05 -0.00 -0.01 -0.04 2.34 2.23 1ba4A2 VAL 12 H -0.03 0.12 0.20 -0.55 8.24 7.98 1ba4A2 VAL 12 HA 0.28 0.25 0.77 -0.75 4.13 4.68 1ba4A2 VAL 12 HB 0.31 0.11 -0.02 -0.04 2.12 2.48 1ba4A2 VAL 12 HG13 -0.07 0.05 -0.07 -0.04 0.97 0.84 1ba4A2 VAL 12 HG23 0.23 -0.08 -0.01 -0.04 0.95 1.05 1ba4A2 HIS 13 H 0.28 0.20 0.10 -0.55 8.41 8.44 1ba4A2 HIS 13 HA -0.13 0.17 0.49 -0.75 4.63 4.40 1ba4A2 HIS 13 HB2 -0.18 0.00 0.13 -0.04 3.26 3.17 1ba4A2 HIS 13 HB3 -0.25 0.04 0.21 -0.04 3.20 3.15 1ba4A2 HIS 13 HD2 0.02 -0.09 -0.02 -0.04 6.97 6.84 1ba4A2 HIS 13 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1ba4A2 HIS 14 H -0.01 0.18 -1.04 -0.55 8.41 7.00 1ba4A2 HIS 14 HA -0.01 0.19 0.68 -0.75 4.63 4.73 1ba4A2 HIS 14 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 1ba4A2 HIS 14 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.21 1ba4A2 HIS 14 HD2 0.06 -0.09 -0.15 -0.04 6.97 6.76 1ba4A2 HIS 14 HE1 0.02 0.02 0.03 -0.04 7.75 7.78 1ba4A2 GLN 15 H -0.05 0.29 0.10 -0.55 8.47 8.26 1ba4A2 GLN 15 HA -0.32 0.09 0.39 -0.75 4.36 3.76 1ba4A2 GLN 15 HB2 -0.11 0.02 0.15 -0.04 2.15 2.18 1ba4A2 GLN 15 HB3 -0.27 0.06 0.00 -0.04 2.02 1.77 1ba4A2 GLN 15 HG2 -0.19 0.01 0.06 -0.04 2.40 2.24 1ba4A2 GLN 15 HG3 -0.10 0.06 0.05 -0.04 2.39 2.36 1ba4A2 GLN 15 HE21 0.04 0.03 0.02 -0.04 6.97 7.03 1ba4A2 GLN 15 HE22 0.16 0.02 0.02 -0.04 7.69 7.85 1ba4A2 LYS 16 H -0.02 -0.03 -0.74 -0.55 8.42 7.08 1ba4A2 LYS 16 HA 0.14 0.16 0.50 -0.75 4.32 4.36 1ba4A2 LYS 16 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1ba4A2 LYS 16 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 1ba4A2 LYS 16 HG2 0.12 0.02 0.01 -0.04 1.46 1.57 1ba4A2 LYS 16 HG3 0.04 0.05 0.00 -0.04 1.46 1.51 1ba4A2 LYS 16 HD2 0.07 -0.01 -0.13 -0.04 1.69 1.58 1ba4A2 LYS 16 HD3 0.21 -0.01 0.07 -0.04 1.68 1.90 1ba4A2 LYS 16 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1ba4A2 LYS 16 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 1ba4A2 LEU 17 H 0.05 0.08 -0.00 -0.55 8.37 7.95 1ba4A2 LEU 17 HA 0.15 0.09 0.41 -0.75 4.35 4.24 1ba4A2 LEU 17 HB2 0.10 0.01 0.14 -0.04 1.64 1.85 1ba4A2 LEU 17 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 1ba4A2 LEU 17 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 1ba4A2 LEU 17 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1ba4A2 LEU 17 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1ba4A2 VAL 18 H -0.09 0.43 -0.28 -0.55 8.24 7.75 1ba4A2 VAL 18 HA -0.17 0.12 0.43 -0.75 4.13 3.76 1ba4A2 VAL 18 HB -0.41 0.05 0.13 -0.04 2.12 1.85 1ba4A2 VAL 18 HG13 -0.21 0.02 -0.08 -0.04 0.97 0.65 1ba4A2 VAL 18 HG23 -0.13 0.01 0.08 -0.04 0.95 0.87 1ba4A2 PHE 19 H -0.32 0.40 -0.22 -0.55 8.34 7.64 1ba4A2 PHE 19 HA -0.02 0.00 0.40 -0.75 4.62 4.24 1ba4A2 PHE 19 HB2 0.04 0.13 0.21 -0.04 3.15 3.50 1ba4A2 PHE 19 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 1ba4A2 PHE 19 HD2 0.01 -0.06 0.07 -0.04 7.28 7.26 1ba4A2 PHE 19 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.28 1ba4A2 PHE 19 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1ba4A2 PHE 20 H 0.26 0.42 -0.17 -0.55 8.34 8.30 1ba4A2 PHE 20 HA 0.01 0.01 0.39 -0.75 4.62 4.28 1ba4A2 PHE 20 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.17 1ba4A2 PHE 20 HB3 -0.01 0.05 0.21 -0.04 3.06 3.27 1ba4A2 PHE 20 HD2 -0.09 0.02 0.05 -0.04 7.28 7.22 1ba4A2 PHE 20 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 1ba4A2 PHE 20 HZ 0.10 0.15 -0.05 -0.04 7.32 7.47 1ba4A2 ALA 21 H -0.16 0.69 -0.04 -0.55 8.40 8.35 1ba4A2 ALA 21 HA -0.85 0.01 0.23 -0.75 4.34 2.98 1ba4A2 ALA 21 HB3 -0.42 -0.02 0.16 -0.04 1.41 1.09 1ba4A2 GLU 22 H -0.13 0.63 -0.18 -0.55 8.60 8.38 1ba4A2 GLU 22 HA -0.07 -0.03 0.43 -0.75 4.29 3.86 1ba4A2 GLU 22 HB2 0.04 0.18 0.21 -0.04 2.09 2.48 1ba4A2 GLU 22 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1ba4A2 GLU 22 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 1ba4A2 GLU 22 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1ba4A2 ASP 23 H -0.05 0.56 -0.04 -0.55 8.40 8.32 1ba4A2 ASP 23 HA -0.02 -0.03 0.40 -0.75 4.63 4.22 1ba4A2 ASP 23 HB2 -0.00 0.05 0.18 -0.04 2.71 2.89 1ba4A2 ASP 23 HB3 -0.05 0.09 0.17 -0.04 2.70 2.87 1ba4A2 VAL 24 H -0.20 0.57 -0.13 -0.55 8.24 7.93 1ba4A2 VAL 24 HA 0.06 -0.04 0.39 -0.75 4.13 3.79 1ba4A2 VAL 24 HB -0.30 0.21 0.18 -0.04 2.12 2.16 1ba4A2 VAL 24 HG13 0.09 0.08 0.04 -0.04 0.97 1.13 1ba4A2 VAL 24 HG23 -0.58 -0.05 -0.05 -0.04 0.95 0.22 1ba4A2 GLY 25 H -0.11 0.66 -0.01 -0.55 8.43 8.43 1ba4A2 GLY 25 HA2 -0.02 -0.01 0.50 -0.51 4.01 3.96 1ba4A2 GLY 25 HA3 -0.03 0.00 0.46 -0.51 4.01 3.93 1ba4A2 SER 26 H -0.02 0.68 0.04 -0.55 8.46 8.60 1ba4A2 SER 26 HA -0.00 -0.03 0.41 -0.75 4.49 4.11 1ba4A2 SER 26 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1ba4A2 SER 26 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1ba4A2 ASN 27 H 0.00 0.60 -0.15 -0.55 8.53 8.44 1ba4A2 ASN 27 HA 0.01 -0.04 0.43 -0.75 4.76 4.41 1ba4A2 ASN 27 HB2 0.04 0.23 0.26 -0.04 2.88 3.37 1ba4A2 ASN 27 HB3 0.04 -0.04 0.03 -0.04 2.79 2.77 1ba4A2 ASN 27 HD21 0.03 0.22 -0.13 -0.04 7.03 7.11 1ba4A2 ASN 27 HD22 0.03 -0.08 -0.02 -0.04 7.74 7.63 1ba4A2 LYS 28 H 0.01 0.71 0.06 -0.55 8.42 8.65 1ba4A2 LYS 28 HA -0.00 -0.05 0.41 -0.75 4.32 3.92 1ba4A2 LYS 28 HB2 -0.00 0.19 0.24 -0.04 1.87 2.26 1ba4A2 LYS 28 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1ba4A2 LYS 28 HG2 -0.00 0.03 0.14 -0.04 1.46 1.58 1ba4A2 LYS 28 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1ba4A2 LYS 28 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 1ba4A2 LYS 28 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.66 1ba4A2 LYS 28 HE2 -0.06 -0.07 0.02 -0.04 2.99 2.84 1ba4A2 LYS 28 HE3 -0.07 0.02 0.03 -0.04 2.99 2.93 1ba4A2 GLY 29 H -0.00 0.65 -0.21 -0.55 8.43 8.32 1ba4A2 GLY 29 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.87 1ba4A2 GLY 29 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 1ba4A2 ALA 30 H 0.00 0.67 0.03 -0.55 8.40 8.55 1ba4A2 ALA 30 HA 0.00 -0.03 0.42 -0.75 4.34 3.97 1ba4A2 ALA 30 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1ba4A2 ILE 31 H 0.00 0.71 -0.09 -0.55 8.25 8.32 1ba4A2 ILE 31 HA 0.00 -0.03 0.38 -0.75 4.18 3.78 1ba4A2 ILE 31 HB -0.00 0.17 0.24 -0.04 1.89 2.26 1ba4A2 ILE 31 HG12 0.00 -0.05 0.02 -0.04 1.49 1.43 1ba4A2 ILE 31 HG13 0.01 0.09 0.03 -0.04 1.21 1.30 1ba4A2 ILE 31 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1ba4A2 ILE 31 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1ba4A2 ILE 32 H -0.00 0.71 -0.04 -0.55 8.25 8.37 1ba4A2 ILE 32 HA -0.00 -0.03 0.43 -0.75 4.18 3.81 1ba4A2 ILE 32 HB -0.00 0.16 0.21 -0.04 1.89 2.21 1ba4A2 ILE 32 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.43 1ba4A2 ILE 32 HG13 -0.01 0.12 0.14 -0.04 1.21 1.43 1ba4A2 ILE 32 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1ba4A2 ILE 32 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.75 1ba4A2 GLY 33 H -0.00 0.58 -0.13 -0.55 8.43 8.33 1ba4A2 GLY 33 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.82 1ba4A2 GLY 33 HA3 -0.00 0.04 0.33 -0.51 4.01 3.88 1ba4A2 LEU 34 H 0.00 0.68 -0.11 -0.55 8.37 8.39 1ba4A2 LEU 34 HA 0.00 0.06 0.29 -0.75 4.35 3.94 1ba4A2 LEU 34 HB2 0.00 0.15 0.17 -0.04 1.64 1.93 1ba4A2 LEU 34 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 1ba4A2 LEU 34 HG 0.00 0.04 0.04 -0.04 1.64 1.68 1ba4A2 LEU 34 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1ba4A2 LEU 34 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1ba4A2 MET 35 H -0.00 0.60 -0.12 -0.55 8.47 8.41 1ba4A2 MET 35 HA -0.00 -0.06 0.35 -0.75 4.52 4.05 1ba4A2 MET 35 HB2 -0.00 0.17 0.23 -0.04 2.15 2.51 1ba4A2 MET 35 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.95 1ba4A2 MET 35 HG2 -0.00 0.14 0.06 -0.04 2.63 2.78 1ba4A2 MET 35 HG3 -0.00 -0.05 0.00 -0.04 2.56 2.47 1ba4A2 MET 35 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1ba4A2 VAL 36 H -0.00 0.59 -0.12 -0.55 8.24 8.17 1ba4A2 VAL 36 HA -0.00 -0.04 0.37 -0.75 4.13 3.71 1ba4A2 VAL 36 HB -0.00 0.19 0.20 -0.04 2.12 2.46 1ba4A2 VAL 36 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 1ba4A2 VAL 36 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 1ba4A2 GLY 37 H -0.00 0.68 -0.14 -0.55 8.43 8.42 1ba4A2 GLY 37 HA2 0.00 0.07 0.76 -0.51 4.01 4.33 1ba4A2 GLY 37 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 1ba4A2 GLY 38 H 0.00 0.16 -0.26 -0.55 8.43 7.78 1ba4A2 GLY 38 HA2 0.00 0.01 0.61 -0.51 4.01 4.12 1ba4A2 GLY 38 HA3 0.00 0.15 0.31 -0.51 4.01 3.96 1ba4A2 VAL 39 H 0.00 0.54 0.17 -0.55 8.24 8.39 1ba4A2 VAL 39 HA 0.00 0.09 0.59 -0.75 4.13 4.06 1ba4A2 VAL 39 HB -0.00 0.10 0.17 -0.04 2.12 2.34 1ba4A2 VAL 39 HG13 0.00 -0.02 0.13 -0.04 0.97 1.04 1ba4A2 VAL 39 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1ba4A2 VAL 40 H 0.00 0.14 -1.17 -0.55 8.24 6.66 1ba4A2 VAL 40 HA 0.00 0.11 0.22 -0.75 4.13 3.70 1ba4A2 VAL 40 HB 0.00 0.05 -0.03 -0.04 2.12 2.10 1ba4A2 VAL 40 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1ba4A2 VAL 40 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.82