============================================================================= 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 1.003 -17.573 6.472 -99.200 -91.000 HIS 6 0.900 -2.075 -12.148 2.315 -99.200 -91.000 TYR 10 0.840 -12.975 -15.374 8.637 -99.200 -91.000 HIS 13 0.900 -8.724 -6.116 -1.413 -99.200 -91.000 HIS 14 0.900 -7.712 -3.273 6.448 -99.200 -91.000 PHE 19 1.000 -0.265 -4.975 2.321 -99.200 -91.000 PHE 20 1.000 -0.499 4.179 0.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba6A6 ASP 1 HA 0.01 -0.08 0.18 -0.75 4.63 3.98 1ba6A6 ASP 1 HB2 0.01 0.00 -0.00 -0.04 2.71 2.68 1ba6A6 ASP 1 HB3 0.00 -0.05 -0.06 -0.04 2.70 2.55 1ba6A6 ALA 2 H 0.00 0.12 -0.07 -0.55 8.40 7.90 1ba6A6 ALA 2 HA 0.05 0.03 0.45 -0.75 4.34 4.12 1ba6A6 ALA 2 HB3 0.07 0.04 0.01 -0.04 1.41 1.49 1ba6A6 GLU 3 H 0.01 0.21 -0.06 -0.55 8.60 8.21 1ba6A6 GLU 3 HA -0.29 0.17 0.80 -0.75 4.29 4.22 1ba6A6 GLU 3 HB2 -0.08 -0.02 -0.14 -0.04 2.09 1.80 1ba6A6 GLU 3 HB3 -0.07 -0.00 0.13 -0.04 1.99 2.00 1ba6A6 GLU 3 HG2 -0.25 0.05 0.04 -0.04 2.34 2.14 1ba6A6 GLU 3 HG3 -0.12 -0.01 -0.01 -0.04 2.34 2.16 1ba6A6 PHE 4 H -0.32 0.18 -0.02 -0.55 8.34 7.62 1ba6A6 PHE 4 HA 0.03 0.02 0.43 -0.75 4.62 4.35 1ba6A6 PHE 4 HB2 0.07 -0.01 -0.00 -0.04 3.15 3.16 1ba6A6 PHE 4 HB3 0.04 0.04 0.07 -0.04 3.06 3.17 1ba6A6 PHE 4 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1ba6A6 PHE 4 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1ba6A6 PHE 4 HZ 0.01 0.01 0.02 -0.04 7.32 7.33 1ba6A6 ARG 5 H 0.10 0.16 0.08 -0.55 8.46 8.25 1ba6A6 ARG 5 HA -0.13 0.16 0.67 -0.75 4.34 4.29 1ba6A6 ARG 5 HB2 -0.08 0.12 -0.27 -0.04 1.90 1.63 1ba6A6 ARG 5 HB3 0.00 -0.01 0.19 -0.04 1.80 1.94 1ba6A6 ARG 5 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.58 1ba6A6 ARG 5 HG3 -0.06 0.04 0.02 -0.04 1.67 1.62 1ba6A6 ARG 5 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1ba6A6 ARG 5 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ba6A6 HIS 6 H -0.39 0.21 -0.07 -0.55 8.41 7.63 1ba6A6 HIS 6 HA 0.37 0.09 0.53 -0.75 4.63 4.87 1ba6A6 HIS 6 HB2 0.31 -0.01 0.16 -0.04 3.26 3.69 1ba6A6 HIS 6 HB3 0.16 -0.02 0.07 -0.04 3.20 3.36 1ba6A6 HIS 6 HD2 0.13 -0.03 -0.04 -0.04 6.97 6.99 1ba6A6 HIS 6 HE1 0.11 -0.03 -0.09 -0.04 7.75 7.69 1ba6A6 ASP 7 H 0.05 0.26 -0.85 -0.55 8.40 7.32 1ba6A6 ASP 7 HA -0.01 0.02 0.19 -0.75 4.63 4.08 1ba6A6 ASP 7 HB2 -0.08 -0.02 -0.20 -0.04 2.71 2.37 1ba6A6 ASP 7 HB3 -0.09 0.16 -0.09 -0.04 2.70 2.63 1ba6A6 SER 8 H -0.11 0.28 0.08 -0.55 8.46 8.17 1ba6A6 SER 8 HA 0.05 0.19 0.15 -0.75 4.49 4.13 1ba6A6 SER 8 HB2 0.25 -0.08 0.13 -0.04 3.95 4.20 1ba6A6 SER 8 HB3 0.07 -0.05 -0.14 -0.04 3.93 3.77 1ba6A6 GLY 9 H 0.13 0.10 0.11 -0.55 8.43 8.21 1ba6A6 GLY 9 HA2 0.11 0.02 0.38 -0.51 4.01 4.01 1ba6A6 GLY 9 HA3 0.12 0.07 0.44 -0.51 4.01 4.13 1ba6A6 TYR 10 H 0.14 0.27 0.17 -0.55 8.29 8.33 1ba6A6 TYR 10 HA 0.00 0.16 0.74 -0.75 4.56 4.71 1ba6A6 TYR 10 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 1ba6A6 TYR 10 HB3 -0.01 0.02 0.16 -0.04 2.98 3.10 1ba6A6 TYR 10 HD2 -0.00 0.00 0.05 -0.04 7.15 7.16 1ba6A6 TYR 10 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1ba6A6 GLU 11 H -0.03 0.25 -0.92 -0.55 8.60 7.35 1ba6A6 GLU 11 HA -0.12 0.07 0.43 -0.75 4.29 3.92 1ba6A6 GLU 11 HB2 -0.01 0.08 -0.44 -0.04 2.09 1.69 1ba6A6 GLU 11 HB3 -0.09 -0.08 -0.12 -0.04 1.99 1.66 1ba6A6 GLU 11 HG2 -0.05 0.00 0.18 -0.04 2.34 2.43 1ba6A6 GLU 11 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1ba6A6 VAL 12 H -0.19 0.13 0.11 -0.55 8.24 7.73 1ba6A6 VAL 12 HA -0.12 0.13 0.37 -0.75 4.13 3.76 1ba6A6 VAL 12 HB -0.82 -0.04 0.07 -0.04 2.12 1.29 1ba6A6 VAL 12 HG13 -0.07 0.00 0.06 -0.04 0.97 0.91 1ba6A6 VAL 12 HG23 -0.07 0.05 0.07 -0.04 0.95 0.95 1ba6A6 HIS 13 H -0.03 0.21 0.13 -0.55 8.41 8.16 1ba6A6 HIS 13 HA -0.10 0.20 0.85 -0.75 4.63 4.83 1ba6A6 HIS 13 HB2 -0.05 0.07 0.11 -0.04 3.26 3.36 1ba6A6 HIS 13 HB3 -0.04 0.03 0.19 -0.04 3.20 3.33 1ba6A6 HIS 13 HD2 0.01 -0.00 0.07 -0.04 6.97 7.00 1ba6A6 HIS 13 HE1 0.03 0.03 0.05 -0.04 7.75 7.81 1ba6A6 HIS 14 H -0.44 0.17 -0.60 -0.55 8.41 7.00 1ba6A6 HIS 14 HA -0.09 0.17 0.61 -0.75 4.63 4.56 1ba6A6 HIS 14 HB2 -0.10 -0.01 0.18 -0.04 3.26 3.29 1ba6A6 HIS 14 HB3 -0.06 0.05 0.07 -0.04 3.20 3.21 1ba6A6 HIS 14 HD2 -0.05 0.05 0.02 -0.04 6.97 6.94 1ba6A6 HIS 14 HE1 -0.09 0.06 -0.05 -0.04 7.75 7.62 1ba6A6 GLN 15 H -0.26 0.42 -1.00 -0.55 8.47 7.08 1ba6A6 GLN 15 HA -0.55 0.05 0.23 -0.75 4.36 3.34 1ba6A6 GLN 15 HB2 -0.18 0.04 -0.01 -0.04 2.15 1.96 1ba6A6 GLN 15 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1ba6A6 GLN 15 HG2 -0.30 -0.04 -0.06 -0.04 2.40 1.96 1ba6A6 GLN 15 HG3 -0.94 0.01 -0.02 -0.04 2.39 1.40 1ba6A6 GLN 15 HE21 0.16 -0.03 -0.02 -0.04 6.97 7.04 1ba6A6 GLN 15 HE22 0.15 0.37 0.02 -0.04 7.69 8.20 1ba6A6 LYS 16 H -0.11 0.03 -0.64 -0.55 8.42 7.14 1ba6A6 LYS 16 HA 0.07 0.13 0.44 -0.75 4.32 4.20 1ba6A6 LYS 16 HB2 -0.15 -0.08 0.12 -0.04 1.87 1.73 1ba6A6 LYS 16 HB3 -0.36 0.08 0.00 -0.04 1.79 1.47 1ba6A6 LYS 16 HG2 -0.06 0.06 0.01 -0.04 1.46 1.43 1ba6A6 LYS 16 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 1ba6A6 LYS 16 HD2 -0.01 -0.11 -0.06 -0.04 1.69 1.46 1ba6A6 LYS 16 HD3 -0.02 -0.00 0.06 -0.04 1.68 1.68 1ba6A6 LYS 16 HE2 0.10 0.04 0.04 -0.04 2.99 3.13 1ba6A6 LYS 16 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1ba6A6 LEU 17 H -0.19 0.09 0.02 -0.55 8.37 7.75 1ba6A6 LEU 17 HA -0.18 0.07 0.32 -0.75 4.35 3.81 1ba6A6 LEU 17 HB2 -0.13 0.06 0.03 -0.04 1.64 1.55 1ba6A6 LEU 17 HB3 -0.18 -0.00 0.12 -0.04 1.64 1.54 1ba6A6 LEU 17 HG -0.24 0.08 0.14 -0.04 1.64 1.57 1ba6A6 LEU 17 HD13 -0.34 0.02 -0.16 -0.04 0.93 0.40 1ba6A6 LEU 17 HD23 -0.19 -0.01 0.05 -0.04 0.89 0.71 1ba6A6 VAL 18 H -0.21 0.29 -0.30 -0.55 8.24 7.47 1ba6A6 VAL 18 HA -0.08 0.07 0.39 -0.75 4.13 3.76 1ba6A6 VAL 18 HB -0.14 0.03 -0.00 -0.04 2.12 1.96 1ba6A6 VAL 18 HG13 -0.19 0.03 -0.01 -0.04 0.97 0.76 1ba6A6 VAL 18 HG23 -0.88 0.01 -0.08 -0.04 0.95 -0.04 1ba6A6 PHE 19 H -0.30 0.38 -0.08 -0.55 8.34 7.78 1ba6A6 PHE 19 HA 0.07 -0.14 0.49 -0.75 4.62 4.28 1ba6A6 PHE 19 HB2 0.15 0.20 0.19 -0.04 3.15 3.65 1ba6A6 PHE 19 HB3 0.07 -0.05 0.06 -0.04 3.06 3.10 1ba6A6 PHE 19 HD2 0.06 -0.05 -0.00 -0.04 7.28 7.25 1ba6A6 PHE 19 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.39 1ba6A6 PHE 19 HZ 0.12 0.13 0.02 -0.04 7.32 7.55 1ba6A6 PHE 20 H 0.40 0.61 -0.23 -0.55 8.34 8.57 1ba6A6 PHE 20 HA 0.06 -0.02 0.29 -0.75 4.62 4.20 1ba6A6 PHE 20 HB2 0.01 0.10 0.07 -0.04 3.15 3.28 1ba6A6 PHE 20 HB3 0.01 -0.00 -0.04 -0.04 3.06 2.98 1ba6A6 PHE 20 HD2 0.04 0.05 0.01 -0.04 7.28 7.34 1ba6A6 PHE 20 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1ba6A6 PHE 20 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1ba6A6 ALA 21 H 0.16 0.21 -0.76 -0.55 8.40 7.47 1ba6A6 ALA 21 HA 0.06 0.16 0.89 -0.75 4.34 4.70 1ba6A6 ALA 21 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1ba6A6 GLU 22 H 0.13 0.52 0.26 -0.55 8.60 8.95 1ba6A6 GLU 22 HA 0.07 0.10 0.53 -0.75 4.29 4.23 1ba6A6 GLU 22 HB2 0.25 -0.11 0.12 -0.04 2.09 2.31 1ba6A6 GLU 22 HB3 0.14 0.01 0.02 -0.04 1.99 2.11 1ba6A6 GLU 22 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 1ba6A6 GLU 22 HG3 0.08 -0.01 0.11 -0.04 2.34 2.47 1ba6A6 ASP 23 H 0.18 0.16 0.22 -0.55 8.40 8.41 1ba6A6 ASP 23 HA 0.00 0.08 0.33 -0.75 4.63 4.29 1ba6A6 ASP 23 HB2 0.13 -0.01 0.16 -0.04 2.71 2.95 1ba6A6 ASP 23 HB3 -0.01 -0.00 -0.17 -0.04 2.70 2.48 1ba6A6 VAL 24 H 0.03 0.31 -0.47 -0.55 8.24 7.56 1ba6A6 VAL 24 HA -0.04 -0.02 0.32 -0.75 4.13 3.65 1ba6A6 VAL 24 HB -0.04 -0.03 -0.01 -0.04 2.12 2.01 1ba6A6 VAL 24 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.78 1ba6A6 VAL 24 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1ba6A6 GLY 25 H 0.02 0.24 -0.50 -0.55 8.43 7.65 1ba6A6 GLY 25 HA2 0.01 -0.01 0.42 -0.51 4.01 3.92 1ba6A6 GLY 25 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 1ba6A6 SER 26 H 0.01 0.54 -0.12 -0.55 8.46 8.35 1ba6A6 SER 26 HA 0.00 0.11 0.59 -0.75 4.49 4.44 1ba6A6 SER 26 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1ba6A6 SER 26 HB3 -0.00 -0.08 0.11 -0.04 3.93 3.92 1ba6A6 ASN 27 H -0.01 0.39 -0.90 -0.55 8.53 7.47 1ba6A6 ASN 27 HA -0.03 -0.03 0.38 -0.75 4.76 4.32 1ba6A6 ASN 27 HB2 -0.02 -0.13 0.03 -0.04 2.88 2.72 1ba6A6 ASN 27 HB3 -0.02 0.09 0.16 -0.04 2.79 2.97 1ba6A6 ASN 27 HD21 -0.02 -0.02 0.11 -0.04 7.03 7.06 1ba6A6 ASN 27 HD22 -0.01 -0.08 0.08 -0.04 7.74 7.69 1ba6A6 LYS 28 H -0.03 0.11 0.17 -0.55 8.42 8.12 1ba6A6 LYS 28 HA -0.02 -0.16 0.35 -0.75 4.32 3.74 1ba6A6 LYS 28 HB2 -0.01 0.24 0.04 -0.04 1.87 2.09 1ba6A6 LYS 28 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.88 1ba6A6 LYS 28 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1ba6A6 LYS 28 HG3 -0.02 -0.04 -0.44 -0.04 1.46 0.92 1ba6A6 LYS 28 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 1ba6A6 LYS 28 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1ba6A6 LYS 28 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ba6A6 LYS 28 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1ba6A6 GLY 29 H -0.03 0.14 -0.52 -0.55 8.43 7.48 1ba6A6 GLY 29 HA2 -0.02 0.17 0.69 -0.51 4.01 4.34 1ba6A6 GLY 29 HA3 -0.02 0.21 0.29 -0.51 4.01 3.98 1ba6A6 ALA 30 H -0.03 -0.13 -0.44 -0.55 8.40 7.26 1ba6A6 ALA 30 HA -0.04 0.14 0.42 -0.75 4.34 4.11 1ba6A6 ALA 30 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 1ba6A6 ILE 31 H -0.04 0.16 0.10 -0.55 8.25 7.92 1ba6A6 ILE 31 HA -0.03 0.11 0.34 -0.75 4.18 3.86 1ba6A6 ILE 31 HB -0.02 -0.02 0.05 -0.04 1.89 1.85 1ba6A6 ILE 31 HG12 -0.03 0.10 0.03 -0.04 1.49 1.55 1ba6A6 ILE 31 HG13 -0.04 -0.01 0.07 -0.04 1.21 1.19 1ba6A6 ILE 31 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.90 1ba6A6 ILE 31 HD13 -0.04 -0.02 0.10 -0.04 0.88 0.88 1ba6A6 ILE 32 H -0.02 -0.16 -0.50 -0.55 8.25 7.01 1ba6A6 ILE 32 HA -0.01 0.07 0.29 -0.75 4.18 3.77 1ba6A6 ILE 32 HB -0.02 0.04 0.10 -0.04 1.89 1.97 1ba6A6 ILE 32 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.34 1ba6A6 ILE 32 HG13 -0.01 -0.02 0.10 -0.04 1.21 1.24 1ba6A6 ILE 32 HG23 -0.02 -0.05 -0.23 -0.04 0.93 0.59 1ba6A6 ILE 32 HD13 -0.01 0.01 0.05 -0.04 0.88 0.88 1ba6A6 GLY 33 H -0.02 0.23 -0.52 -0.55 8.43 7.57 1ba6A6 GLY 33 HA2 -0.01 0.20 0.81 -0.51 4.01 4.49 1ba6A6 GLY 33 HA3 -0.02 -0.04 0.23 -0.51 4.01 3.67 1ba6A6 LEU 34 H -0.02 0.34 0.08 -0.55 8.37 8.22 1ba6A6 LEU 34 HA -0.02 -0.01 0.17 -0.75 4.35 3.74 1ba6A6 LEU 34 HB2 -0.02 0.09 -0.02 -0.04 1.64 1.65 1ba6A6 LEU 34 HB3 -0.01 0.11 -0.05 -0.04 1.64 1.64 1ba6A6 LEU 34 HG -0.01 -0.02 0.05 -0.04 1.64 1.61 1ba6A6 LEU 34 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ba6A6 LEU 34 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 1ba6A6 VAL 36 H -0.01 0.07 0.09 -0.55 8.24 7.84 1ba6A6 VAL 36 HA -0.01 0.07 0.20 -0.75 4.13 3.65 1ba6A6 VAL 36 HB -0.01 0.03 0.09 -0.04 2.12 2.19 1ba6A6 VAL 36 HG13 -0.01 -0.10 -0.07 -0.04 0.97 0.75 1ba6A6 VAL 36 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1ba6A6 GLY 37 H -0.01 0.07 0.33 -0.55 8.43 8.28 1ba6A6 GLY 37 HA2 -0.00 0.07 0.37 -0.51 4.01 3.94 1ba6A6 GLY 37 HA3 -0.00 0.23 0.75 -0.51 4.01 4.47 1ba6A6 GLY 38 H -0.01 -0.02 0.08 -0.55 8.43 7.94 1ba6A6 GLY 38 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1ba6A6 GLY 38 HA3 -0.00 0.11 0.38 -0.51 4.01 3.99 1ba6A6 VAL 39 H -0.00 0.05 -0.50 -0.55 8.24 7.24 1ba6A6 VAL 39 HA -0.00 0.20 0.58 -0.75 4.13 4.15 1ba6A6 VAL 39 HB -0.00 0.11 -0.10 -0.04 2.12 2.08 1ba6A6 VAL 39 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 1ba6A6 VAL 39 HG23 -0.00 0.00 0.07 -0.04 0.95 0.98 1ba6A6 VAL 40 H -0.00 0.07 -0.93 -0.55 8.24 6.82 1ba6A6 VAL 40 HA -0.00 0.09 0.13 -0.75 4.13 3.59 1ba6A6 VAL 40 HB -0.00 0.06 -0.03 -0.04 2.12 2.11 1ba6A6 VAL 40 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 1ba6A6 VAL 40 HG23 -0.00 -0.03 -0.06 -0.04 0.95 0.82