============================================================================= 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 -8.775 -8.980 -21.375 -99.200 -91.000 HIS 6 0.900 -14.025 -6.914 -15.866 -99.200 -91.000 TYR 10 0.840 -16.319 -2.368 -3.593 -99.200 -91.000 HIS 13 0.900 -12.974 5.865 -2.096 -99.200 -91.000 HIS 14 0.900 -8.264 6.632 -3.276 -99.200 -91.000 PHE 19 1.000 -4.174 -2.983 -1.901 -99.200 -91.000 PHE 20 1.000 1.640 0.953 -9.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba4A8 ASP 1 HA -0.04 -0.04 0.17 -0.75 4.63 3.97 1ba4A8 ASP 1 HB2 -0.09 -0.02 -0.09 -0.04 2.71 2.46 1ba4A8 ASP 1 HB3 -0.05 0.02 0.02 -0.04 2.70 2.66 1ba4A8 ALA 2 H -0.13 0.14 0.00 -0.55 8.40 7.86 1ba4A8 ALA 2 HA -0.62 0.14 0.65 -0.75 4.34 3.76 1ba4A8 ALA 2 HB3 -0.14 0.01 0.13 -0.04 1.41 1.37 1ba4A8 GLU 3 H -0.46 0.51 -0.20 -0.55 8.60 7.90 1ba4A8 GLU 3 HA -0.30 0.16 0.68 -0.75 4.29 4.07 1ba4A8 GLU 3 HB2 -0.12 0.08 0.02 -0.04 2.09 2.02 1ba4A8 GLU 3 HB3 -0.10 -0.05 0.14 -0.04 1.99 1.94 1ba4A8 GLU 3 HG2 -0.17 0.07 -0.14 -0.04 2.34 2.06 1ba4A8 GLU 3 HG3 -0.18 -0.11 -0.58 -0.04 2.34 1.43 1ba4A8 PHE 4 H -1.24 0.20 -0.30 -0.55 8.34 6.45 1ba4A8 PHE 4 HA 0.02 0.15 0.69 -0.75 4.62 4.73 1ba4A8 PHE 4 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 1ba4A8 PHE 4 HB3 0.02 0.04 0.07 -0.04 3.06 3.15 1ba4A8 PHE 4 HD2 0.03 0.07 -0.02 -0.04 7.28 7.32 1ba4A8 PHE 4 HE2 0.03 0.05 -0.03 -0.04 7.38 7.38 1ba4A8 PHE 4 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1ba4A8 ARG 5 H 0.06 0.38 -0.30 -0.55 8.46 8.05 1ba4A8 ARG 5 HA 0.07 -0.01 0.30 -0.75 4.34 3.94 1ba4A8 ARG 5 HB2 0.08 0.00 -0.10 -0.04 1.90 1.84 1ba4A8 ARG 5 HB3 0.11 0.24 0.21 -0.04 1.80 2.31 1ba4A8 ARG 5 HG2 0.05 -0.16 -0.05 -0.04 1.67 1.47 1ba4A8 ARG 5 HG3 0.05 0.01 0.02 -0.04 1.67 1.70 1ba4A8 ARG 5 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1ba4A8 ARG 5 HD3 0.05 0.07 0.05 -0.04 3.22 3.35 1ba4A8 HIS 6 H 0.10 0.12 -0.08 -0.55 8.41 8.01 1ba4A8 HIS 6 HA 0.04 0.22 0.53 -0.75 4.63 4.67 1ba4A8 HIS 6 HB2 -0.07 -0.01 0.03 -0.04 3.26 3.17 1ba4A8 HIS 6 HB3 -0.02 -0.04 0.13 -0.04 3.20 3.23 1ba4A8 HIS 6 HD2 -0.01 -0.08 0.06 -0.04 6.97 6.90 1ba4A8 HIS 6 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1ba4A8 ASP 7 H 0.01 0.35 -0.71 -0.55 8.40 7.50 1ba4A8 ASP 7 HA 0.02 0.00 0.34 -0.75 4.63 4.24 1ba4A8 ASP 7 HB2 0.03 -0.10 0.10 -0.04 2.71 2.70 1ba4A8 ASP 7 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 1ba4A8 SER 8 H 0.03 0.10 0.14 -0.55 8.46 8.19 1ba4A8 SER 8 HA 0.07 -0.06 0.35 -0.75 4.49 4.09 1ba4A8 SER 8 HB2 0.02 -0.03 -0.12 -0.04 3.95 3.78 1ba4A8 SER 8 HB3 -0.04 0.28 0.07 -0.04 3.93 4.19 1ba4A8 GLY 9 H 0.03 0.03 -0.16 -0.55 8.43 7.78 1ba4A8 GLY 9 HA2 0.00 0.18 0.33 -0.51 4.01 4.01 1ba4A8 GLY 9 HA3 0.07 0.02 0.27 -0.51 4.01 3.86 1ba4A8 TYR 10 H 0.16 -0.06 -0.19 -0.55 8.29 7.64 1ba4A8 TYR 10 HA -0.01 0.12 0.40 -0.75 4.56 4.32 1ba4A8 TYR 10 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 1ba4A8 TYR 10 HB3 0.00 -0.15 0.00 -0.04 2.98 2.79 1ba4A8 TYR 10 HD2 -0.01 -0.09 -0.21 -0.04 7.15 6.81 1ba4A8 TYR 10 HE2 -0.01 -0.09 -0.09 -0.04 6.85 6.61 1ba4A8 GLU 11 H 0.07 -0.17 -0.57 -0.55 8.60 7.38 1ba4A8 GLU 11 HA -0.04 -0.11 0.37 -0.75 4.29 3.75 1ba4A8 GLU 11 HB2 -0.11 0.12 -0.20 -0.04 2.09 1.86 1ba4A8 GLU 11 HB3 -0.23 0.12 0.22 -0.04 1.99 2.05 1ba4A8 GLU 11 HG2 -0.10 0.02 -0.03 -0.04 2.34 2.19 1ba4A8 GLU 11 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.24 1ba4A8 VAL 12 H 0.02 -0.03 0.06 -0.55 8.24 7.74 1ba4A8 VAL 12 HA 0.09 0.20 0.46 -0.75 4.13 4.13 1ba4A8 VAL 12 HB 0.07 -0.16 0.19 -0.04 2.12 2.18 1ba4A8 VAL 12 HG13 0.22 0.03 0.00 -0.04 0.97 1.19 1ba4A8 VAL 12 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.80 1ba4A8 HIS 13 H -0.01 0.03 0.15 -0.55 8.41 8.04 1ba4A8 HIS 13 HA -0.24 0.26 0.56 -0.75 4.63 4.45 1ba4A8 HIS 13 HB2 -0.28 -0.05 0.23 -0.04 3.26 3.12 1ba4A8 HIS 13 HB3 -1.24 0.01 0.11 -0.04 3.20 2.04 1ba4A8 HIS 13 HD2 -0.07 0.02 0.01 -0.04 6.97 6.88 1ba4A8 HIS 13 HE1 -0.02 0.02 0.01 -0.04 7.75 7.73 1ba4A8 HIS 14 H -0.27 -0.01 0.17 -0.55 8.41 7.76 1ba4A8 HIS 14 HA -0.02 0.20 0.53 -0.75 4.63 4.58 1ba4A8 HIS 14 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.22 1ba4A8 HIS 14 HB3 -0.00 0.10 0.10 -0.04 3.20 3.36 1ba4A8 HIS 14 HD2 0.08 0.18 -0.20 -0.04 6.97 6.98 1ba4A8 HIS 14 HE1 -0.16 0.04 -0.03 -0.04 7.75 7.57 1ba4A8 GLN 15 H -0.10 -0.04 0.12 -0.55 8.47 7.91 1ba4A8 GLN 15 HA -0.38 0.13 0.40 -0.75 4.36 3.76 1ba4A8 GLN 15 HB2 -0.03 -0.11 0.18 -0.04 2.15 2.15 1ba4A8 GLN 15 HB3 -0.11 0.10 -0.01 -0.04 2.02 1.96 1ba4A8 GLN 15 HG2 0.16 0.08 0.07 -0.04 2.40 2.67 1ba4A8 GLN 15 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 1ba4A8 GLN 15 HE21 0.33 0.01 0.01 -0.04 6.97 7.29 1ba4A8 GLN 15 HE22 0.14 0.06 0.02 -0.04 7.69 7.87 1ba4A8 LYS 16 H -0.17 0.05 -0.25 -0.55 8.42 7.49 1ba4A8 LYS 16 HA -0.05 0.08 0.35 -0.75 4.32 3.95 1ba4A8 LYS 16 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 1ba4A8 LYS 16 HB3 -0.01 0.12 -0.06 -0.04 1.79 1.79 1ba4A8 LYS 16 HG2 0.10 -0.08 0.03 -0.04 1.46 1.46 1ba4A8 LYS 16 HG3 0.03 0.08 0.00 -0.04 1.46 1.53 1ba4A8 LYS 16 HD2 0.06 0.06 -0.04 -0.04 1.69 1.73 1ba4A8 LYS 16 HD3 0.19 -0.03 0.04 -0.04 1.68 1.84 1ba4A8 LYS 16 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 1ba4A8 LYS 16 HE3 0.04 0.05 -0.06 -0.04 2.99 2.99 1ba4A8 LEU 17 H -0.05 0.10 -0.22 -0.55 8.37 7.65 1ba4A8 LEU 17 HA 0.25 0.06 0.41 -0.75 4.35 4.30 1ba4A8 LEU 17 HB2 0.17 0.03 0.08 -0.04 1.64 1.88 1ba4A8 LEU 17 HB3 0.05 -0.02 0.11 -0.04 1.64 1.74 1ba4A8 LEU 17 HG 0.04 0.14 0.07 -0.04 1.64 1.85 1ba4A8 LEU 17 HD13 0.11 -0.01 -0.22 -0.04 0.93 0.76 1ba4A8 LEU 17 HD23 0.06 0.00 0.03 -0.04 0.89 0.94 1ba4A8 VAL 18 H -0.15 0.51 -0.18 -0.55 8.24 7.88 1ba4A8 VAL 18 HA -0.03 0.02 0.37 -0.75 4.13 3.74 1ba4A8 VAL 18 HB -0.39 0.09 0.23 -0.04 2.12 2.02 1ba4A8 VAL 18 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.89 1ba4A8 VAL 18 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1ba4A8 PHE 19 H -0.53 0.57 -0.09 -0.55 8.34 7.74 1ba4A8 PHE 19 HA 0.03 0.00 0.40 -0.75 4.62 4.30 1ba4A8 PHE 19 HB2 0.09 0.08 0.14 -0.04 3.15 3.42 1ba4A8 PHE 19 HB3 0.05 -0.03 0.06 -0.04 3.06 3.10 1ba4A8 PHE 19 HD2 0.05 -0.03 0.01 -0.04 7.28 7.26 1ba4A8 PHE 19 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 1ba4A8 PHE 19 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 1ba4A8 PHE 20 H 0.29 0.44 -0.13 -0.55 8.34 8.38 1ba4A8 PHE 20 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 1ba4A8 PHE 20 HB2 0.05 -0.03 0.10 -0.04 3.15 3.23 1ba4A8 PHE 20 HB3 0.02 0.10 0.25 -0.04 3.06 3.39 1ba4A8 PHE 20 HD2 0.01 -0.00 0.07 -0.04 7.28 7.32 1ba4A8 PHE 20 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1ba4A8 PHE 20 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1ba4A8 ALA 21 H -0.19 0.77 -0.03 -0.55 8.40 8.40 1ba4A8 ALA 21 HA -0.82 -0.04 0.38 -0.75 4.34 3.11 1ba4A8 ALA 21 HB3 -0.18 0.03 0.10 -0.04 1.41 1.32 1ba4A8 GLU 22 H -0.06 0.59 -0.17 -0.55 8.60 8.42 1ba4A8 GLU 22 HA -0.04 -0.01 0.43 -0.75 4.29 3.92 1ba4A8 GLU 22 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1ba4A8 GLU 22 HB3 0.06 0.18 0.24 -0.04 1.99 2.43 1ba4A8 GLU 22 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 1ba4A8 GLU 22 HG3 0.03 -0.03 0.00 -0.04 2.34 2.31 1ba4A8 ASP 23 H -0.00 0.59 -0.02 -0.55 8.40 8.42 1ba4A8 ASP 23 HA 0.00 -0.02 0.41 -0.75 4.63 4.26 1ba4A8 ASP 23 HB2 0.06 0.06 0.18 -0.04 2.71 2.96 1ba4A8 ASP 23 HB3 0.03 0.10 0.20 -0.04 2.70 2.99 1ba4A8 VAL 24 H -0.14 0.63 -0.13 -0.55 8.24 8.06 1ba4A8 VAL 24 HA -0.04 -0.14 0.42 -0.75 4.13 3.62 1ba4A8 VAL 24 HB -0.32 0.22 0.21 -0.04 2.12 2.19 1ba4A8 VAL 24 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.74 1ba4A8 VAL 24 HG23 -0.33 -0.04 -0.02 -0.04 0.95 0.52 1ba4A8 GLY 25 H -0.12 0.73 -0.04 -0.55 8.43 8.46 1ba4A8 GLY 25 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.75 1ba4A8 GLY 25 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1ba4A8 SER 26 H -0.03 0.50 -0.25 -0.55 8.46 8.13 1ba4A8 SER 26 HA -0.01 0.03 0.51 -0.75 4.49 4.27 1ba4A8 SER 26 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1ba4A8 SER 26 HB3 -0.01 0.06 0.24 -0.04 3.93 4.18 1ba4A8 ASN 27 H -0.01 0.64 0.19 -0.55 8.53 8.80 1ba4A8 ASN 27 HA -0.00 0.02 0.46 -0.75 4.76 4.49 1ba4A8 ASN 27 HB2 0.00 0.03 0.19 -0.04 2.88 3.06 1ba4A8 ASN 27 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1ba4A8 ASN 27 HD21 0.01 0.16 0.08 -0.04 7.03 7.23 1ba4A8 ASN 27 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1ba4A8 LYS 28 H -0.01 0.16 0.19 -0.55 8.42 8.21 1ba4A8 LYS 28 HA 0.00 -0.04 0.38 -0.75 4.32 3.91 1ba4A8 LYS 28 HB2 -0.01 -0.07 0.19 -0.04 1.87 1.94 1ba4A8 LYS 28 HB3 -0.02 0.05 -0.11 -0.04 1.79 1.68 1ba4A8 LYS 28 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1ba4A8 LYS 28 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1ba4A8 LYS 28 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1ba4A8 LYS 28 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1ba4A8 LYS 28 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1ba4A8 LYS 28 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1ba4A8 GLY 29 H -0.02 0.43 -0.68 -0.55 8.43 7.62 1ba4A8 GLY 29 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.79 1ba4A8 GLY 29 HA3 -0.01 0.33 0.37 -0.51 4.01 4.18 1ba4A8 ALA 30 H -0.01 0.64 0.08 -0.55 8.40 8.56 1ba4A8 ALA 30 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 1ba4A8 ALA 30 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 1ba4A8 ILE 31 H -0.00 0.64 -0.17 -0.55 8.25 8.17 1ba4A8 ILE 31 HA 0.00 -0.02 0.38 -0.75 4.18 3.79 1ba4A8 ILE 31 HB 0.00 0.11 0.18 -0.04 1.89 2.13 1ba4A8 ILE 31 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.42 1ba4A8 ILE 31 HG13 0.00 0.10 -0.01 -0.04 1.21 1.26 1ba4A8 ILE 31 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1ba4A8 ILE 31 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 1ba4A8 ILE 32 H -0.00 0.78 -0.00 -0.55 8.25 8.47 1ba4A8 ILE 32 HA 0.00 -0.03 0.41 -0.75 4.18 3.81 1ba4A8 ILE 32 HB -0.00 0.16 0.19 -0.04 1.89 2.20 1ba4A8 ILE 32 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 1ba4A8 ILE 32 HG13 0.00 0.06 0.15 -0.04 1.21 1.38 1ba4A8 ILE 32 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1ba4A8 ILE 32 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 1ba4A8 GLY 33 H -0.00 0.56 -0.21 -0.55 8.43 8.23 1ba4A8 GLY 33 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 1ba4A8 GLY 33 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 1ba4A8 LEU 34 H -0.00 0.68 -0.02 -0.55 8.37 8.49 1ba4A8 LEU 34 HA 0.00 -0.20 0.53 -0.75 4.35 3.93 1ba4A8 LEU 34 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 1ba4A8 LEU 34 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1ba4A8 LEU 34 HG 0.00 0.22 0.15 -0.04 1.64 1.96 1ba4A8 LEU 34 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1ba4A8 LEU 34 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1ba4A8 MET 35 H 0.00 0.59 -0.12 -0.55 8.47 8.40 1ba4A8 MET 35 HA 0.00 -0.01 0.38 -0.75 4.52 4.14 1ba4A8 MET 35 HB2 0.00 0.14 0.16 -0.04 2.15 2.41 1ba4A8 MET 35 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 1ba4A8 MET 35 HG2 0.00 -0.03 -0.01 -0.04 2.63 2.55 1ba4A8 MET 35 HG3 0.00 -0.01 0.06 -0.04 2.56 2.57 1ba4A8 MET 35 HE3 0.00 0.03 -0.02 -0.04 2.10 2.08 1ba4A8 VAL 36 H 0.00 0.62 -0.11 -0.55 8.24 8.20 1ba4A8 VAL 36 HA 0.00 -0.02 0.41 -0.75 4.13 3.76 1ba4A8 VAL 36 HB -0.00 0.13 0.18 -0.04 2.12 2.39 1ba4A8 VAL 36 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 1ba4A8 VAL 36 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.89 1ba4A8 GLY 37 H -0.00 0.49 -0.06 -0.55 8.43 8.32 1ba4A8 GLY 37 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1ba4A8 GLY 37 HA3 -0.00 0.01 0.50 -0.51 4.01 4.02 1ba4A8 GLY 38 H 0.00 0.40 0.26 -0.55 8.43 8.54 1ba4A8 GLY 38 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 1ba4A8 GLY 38 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.76 1ba4A8 VAL 39 H 0.00 0.15 -0.32 -0.55 8.24 7.52 1ba4A8 VAL 39 HA -0.00 0.16 0.72 -0.75 4.13 4.26 1ba4A8 VAL 39 HB 0.00 0.05 0.10 -0.04 2.12 2.23 1ba4A8 VAL 39 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 1ba4A8 VAL 39 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 1ba4A8 VAL 40 H -0.00 0.38 -0.56 -0.55 8.24 7.52 1ba4A8 VAL 40 HA -0.00 0.12 0.16 -0.75 4.13 3.66 1ba4A8 VAL 40 HB 0.00 0.22 0.03 -0.04 2.12 2.32 1ba4A8 VAL 40 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 1ba4A8 VAL 40 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.75