============================================================================= 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 -16.201 -1.546 -6.442 -99.200 -91.000 HIS 6 0.900 -12.063 1.355 -8.232 -99.200 -91.000 TYR 10 0.840 -5.158 0.655 -4.817 -99.200 -91.000 HIS 13 0.900 -2.582 3.603 -11.759 -99.200 -91.000 HIS 14 0.900 -3.166 10.908 -8.200 -99.200 -91.000 PHE 19 1.000 1.663 2.853 -2.308 -99.200 -91.000 PHE 20 1.000 7.713 -1.262 -9.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA8 ASP 1 HA -0.10 -0.04 0.20 -0.75 4.63 3.94 1bjbA8 ASP 1 HB2 -0.05 0.05 -0.03 -0.04 2.71 2.64 1bjbA8 ASP 1 HB3 -0.08 -0.23 0.10 -0.04 2.70 2.46 1bjbA8 ALA 2 H -0.28 0.06 0.14 -0.55 8.40 7.77 1bjbA8 ALA 2 HA -0.29 0.28 0.72 -0.75 4.34 4.29 1bjbA8 ALA 2 HB3 -1.05 0.01 0.09 -0.04 1.41 0.41 1bjbA8 GLU 3 H -0.24 0.02 0.02 -0.55 8.60 7.85 1bjbA8 GLU 3 HA 0.05 -0.05 0.33 -0.75 4.29 3.87 1bjbA8 GLU 3 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 1bjbA8 GLU 3 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.90 1bjbA8 GLU 3 HG2 -0.04 0.18 -0.26 -0.04 2.34 2.19 1bjbA8 GLU 3 HG3 -0.02 -0.00 -0.08 -0.04 2.34 2.19 1bjbA8 PHE 4 H -0.23 0.03 -0.66 -0.55 8.34 6.93 1bjbA8 PHE 4 HA 0.01 0.23 0.49 -0.75 4.62 4.60 1bjbA8 PHE 4 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 1bjbA8 PHE 4 HB3 -0.01 0.18 0.08 -0.04 3.06 3.27 1bjbA8 PHE 4 HD2 -0.05 -0.13 -0.06 -0.04 7.28 7.00 1bjbA8 PHE 4 HE2 -0.38 0.05 -0.01 -0.04 7.38 6.99 1bjbA8 PHE 4 HZ -0.19 0.06 -0.00 -0.04 7.32 7.15 1bjbA8 ARG 5 H 0.33 0.14 -0.98 -0.55 8.46 7.39 1bjbA8 ARG 5 HA 0.30 0.07 0.25 -0.75 4.34 4.21 1bjbA8 ARG 5 HB2 0.13 0.04 0.06 -0.04 1.90 2.09 1bjbA8 ARG 5 HB3 0.15 -0.12 0.17 -0.04 1.80 1.96 1bjbA8 ARG 5 HG2 0.08 0.05 -0.01 -0.04 1.67 1.75 1bjbA8 ARG 5 HG3 0.08 0.12 -0.15 -0.04 1.67 1.67 1bjbA8 ARG 5 HD2 -0.13 -0.04 0.00 -0.04 3.22 3.01 1bjbA8 ARG 5 HD3 -0.03 0.08 -0.01 -0.04 3.22 3.22 1bjbA8 HIS 6 H 0.48 -0.03 -0.61 -0.55 8.41 7.70 1bjbA8 HIS 6 HA -0.80 0.01 0.15 -0.75 4.63 3.25 1bjbA8 HIS 6 HB2 0.02 0.12 -0.29 -0.04 3.26 3.07 1bjbA8 HIS 6 HB3 -0.10 0.09 0.12 -0.04 3.20 3.26 1bjbA8 HIS 6 HD2 0.26 -0.19 -0.11 -0.04 6.97 6.89 1bjbA8 HIS 6 HE1 0.10 0.05 0.03 -0.04 7.75 7.88 1bjbA8 ASP 7 H -0.04 0.23 -0.81 -0.55 8.40 7.23 1bjbA8 ASP 7 HA -0.08 -0.00 0.20 -0.75 4.63 4.00 1bjbA8 ASP 7 HB2 -0.04 -0.04 0.21 -0.04 2.71 2.79 1bjbA8 ASP 7 HB3 -0.12 0.09 0.39 -0.04 2.70 3.03 1bjbA8 SER 8 H 0.07 0.35 0.14 -0.55 8.46 8.48 1bjbA8 SER 8 HA 0.07 -0.05 0.31 -0.75 4.49 4.06 1bjbA8 SER 8 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1bjbA8 SER 8 HB3 0.04 -0.05 -0.20 -0.04 3.93 3.67 1bjbA8 GLY 9 H 0.12 0.36 -0.36 -0.55 8.43 8.00 1bjbA8 GLY 9 HA2 0.15 -0.01 0.42 -0.51 4.01 4.07 1bjbA8 GLY 9 HA3 0.08 0.07 0.28 -0.51 4.01 3.92 1bjbA8 TYR 10 H 0.39 -0.01 0.07 -0.55 8.29 8.19 1bjbA8 TYR 10 HA -0.02 0.11 0.20 -0.75 4.56 4.10 1bjbA8 TYR 10 HB2 -0.01 -0.03 0.01 -0.04 3.06 2.99 1bjbA8 TYR 10 HB3 0.09 -0.08 0.11 -0.04 2.98 3.06 1bjbA8 TYR 10 HD2 0.03 0.02 -0.07 -0.04 7.15 7.10 1bjbA8 TYR 10 HE2 0.10 0.02 -0.08 -0.04 6.85 6.85 1bjbA8 GLU 11 H -0.31 0.17 0.12 -0.55 8.60 8.03 1bjbA8 GLU 11 HA -0.35 0.07 0.77 -0.75 4.29 4.02 1bjbA8 GLU 11 HB2 -0.24 -0.01 -0.01 -0.04 2.09 1.79 1bjbA8 GLU 11 HB3 -0.11 0.16 -0.14 -0.04 1.99 1.87 1bjbA8 GLU 11 HG2 -0.30 -0.01 -0.10 -0.04 2.34 1.89 1bjbA8 GLU 11 HG3 -0.16 0.06 -0.03 -0.04 2.34 2.17 1bjbA8 VAL 12 H -0.37 0.11 0.08 -0.55 8.24 7.50 1bjbA8 VAL 12 HA -0.23 0.24 0.65 -0.75 4.13 4.04 1bjbA8 VAL 12 HB -0.15 -0.15 0.09 -0.04 2.12 1.86 1bjbA8 VAL 12 HG13 0.01 -0.05 0.02 -0.04 0.97 0.91 1bjbA8 VAL 12 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 1bjbA8 HIS 13 H -0.04 0.12 0.20 -0.55 8.41 8.14 1bjbA8 HIS 13 HA -0.15 -0.10 0.39 -0.75 4.63 4.02 1bjbA8 HIS 13 HB2 -0.08 0.29 0.21 -0.04 3.26 3.64 1bjbA8 HIS 13 HB3 -0.11 0.05 0.10 -0.04 3.20 3.20 1bjbA8 HIS 13 HD2 -0.08 0.08 -0.07 -0.04 6.97 6.86 1bjbA8 HIS 13 HE1 -0.16 0.13 0.01 -0.04 7.75 7.69 1bjbA8 HIS 14 H 0.16 0.15 -0.84 -0.55 8.41 7.34 1bjbA8 HIS 14 HA -0.03 0.17 0.38 -0.75 4.63 4.40 1bjbA8 HIS 14 HB2 -0.04 -0.13 0.06 -0.04 3.26 3.12 1bjbA8 HIS 14 HB3 -0.02 0.08 -0.04 -0.04 3.20 3.18 1bjbA8 HIS 14 HD2 -0.08 0.21 0.06 -0.04 6.97 7.11 1bjbA8 HIS 14 HE1 -0.01 0.02 0.02 -0.04 7.75 7.73 1bjbA8 GLN 15 H -0.04 -0.23 -0.13 -0.55 8.47 7.52 1bjbA8 GLN 15 HA -0.20 0.25 0.71 -0.75 4.36 4.37 1bjbA8 GLN 15 HB2 -0.14 0.03 -0.13 -0.04 2.15 1.86 1bjbA8 GLN 15 HB3 0.04 0.12 0.02 -0.04 2.02 2.15 1bjbA8 GLN 15 HG2 0.10 0.11 -0.08 -0.04 2.40 2.49 1bjbA8 GLN 15 HG3 0.06 -0.00 -0.35 -0.04 2.39 2.06 1bjbA8 GLN 15 HE21 0.06 0.09 -0.04 -0.04 6.97 7.05 1bjbA8 GLN 15 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1bjbA8 GLU 16 H -0.24 -0.20 0.00 -0.55 8.60 7.62 1bjbA8 GLU 16 HA -0.63 0.20 0.36 -0.75 4.29 3.47 1bjbA8 GLU 16 HB2 -0.13 0.02 0.15 -0.04 2.09 2.09 1bjbA8 GLU 16 HB3 -0.08 -0.20 0.22 -0.04 1.99 1.89 1bjbA8 GLU 16 HG2 -0.04 0.09 -0.15 -0.04 2.34 2.20 1bjbA8 GLU 16 HG3 0.13 0.10 0.03 -0.04 2.34 2.56 1bjbA8 LEU 17 H -0.17 0.07 -0.23 -0.55 8.37 7.50 1bjbA8 LEU 17 HA -0.04 0.17 0.63 -0.75 4.35 4.35 1bjbA8 LEU 17 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 1bjbA8 LEU 17 HB3 -0.13 -0.10 0.16 -0.04 1.64 1.53 1bjbA8 LEU 17 HG -0.07 0.05 -0.18 -0.04 1.64 1.39 1bjbA8 LEU 17 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1bjbA8 LEU 17 HD23 -0.07 0.00 0.01 -0.04 0.89 0.80 1bjbA8 VAL 18 H -0.26 0.07 -0.63 -0.55 8.24 6.87 1bjbA8 VAL 18 HA 0.01 0.06 0.46 -0.75 4.13 3.91 1bjbA8 VAL 18 HB -0.14 0.10 0.11 -0.04 2.12 2.15 1bjbA8 VAL 18 HG13 0.05 0.01 0.02 -0.04 0.97 1.01 1bjbA8 VAL 18 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.82 1bjbA8 PHE 19 H -0.22 0.31 -0.57 -0.55 8.34 7.32 1bjbA8 PHE 19 HA 0.05 0.10 0.46 -0.75 4.62 4.47 1bjbA8 PHE 19 HB2 0.11 0.16 0.08 -0.04 3.15 3.46 1bjbA8 PHE 19 HB3 0.07 -0.01 0.07 -0.04 3.06 3.15 1bjbA8 PHE 19 HD2 0.10 0.00 -0.04 -0.04 7.28 7.30 1bjbA8 PHE 19 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 1bjbA8 PHE 19 HZ 0.10 -0.03 -0.14 -0.04 7.32 7.20 1bjbA8 PHE 20 H 0.23 0.20 -0.53 -0.55 8.34 7.69 1bjbA8 PHE 20 HA 0.06 0.13 0.61 -0.75 4.62 4.67 1bjbA8 PHE 20 HB2 0.02 -0.00 0.14 -0.04 3.15 3.26 1bjbA8 PHE 20 HB3 -0.01 0.17 0.22 -0.04 3.06 3.39 1bjbA8 PHE 20 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 1bjbA8 PHE 20 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1bjbA8 PHE 20 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 1bjbA8 ALA 21 H 0.18 0.53 0.07 -0.55 8.40 8.63 1bjbA8 ALA 21 HA 0.04 0.03 0.40 -0.75 4.34 4.04 1bjbA8 ALA 21 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1bjbA8 GLU 22 H 0.07 0.19 -0.85 -0.55 8.60 7.46 1bjbA8 GLU 22 HA 0.02 0.04 0.49 -0.75 4.29 4.09 1bjbA8 GLU 22 HB2 0.10 -0.02 0.08 -0.04 2.09 2.21 1bjbA8 GLU 22 HB3 0.14 -0.01 0.18 -0.04 1.99 2.26 1bjbA8 GLU 22 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.20 1bjbA8 GLU 22 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 1bjbA8 ASP 23 H -0.07 0.22 -0.30 -0.55 8.40 7.70 1bjbA8 ASP 23 HA -0.08 0.06 0.46 -0.75 4.63 4.32 1bjbA8 ASP 23 HB2 -0.12 -0.04 0.13 -0.04 2.71 2.64 1bjbA8 ASP 23 HB3 -0.17 0.10 0.32 -0.04 2.70 2.91 1bjbA8 VAL 24 H -0.29 0.57 -0.07 -0.55 8.24 7.90 1bjbA8 VAL 24 HA -0.14 0.08 0.42 -0.75 4.13 3.73 1bjbA8 VAL 24 HB -0.11 -0.01 0.05 -0.04 2.12 2.00 1bjbA8 VAL 24 HG13 -0.03 -0.05 0.02 -0.04 0.97 0.87 1bjbA8 VAL 24 HG23 -0.48 0.04 -0.01 -0.04 0.95 0.46 1bjbA8 GLY 25 H -0.07 0.04 -0.98 -0.55 8.43 6.87 1bjbA8 GLY 25 HA2 -0.02 0.02 0.32 -0.51 4.01 3.83 1bjbA8 GLY 25 HA3 -0.03 0.15 0.33 -0.51 4.01 3.95 1bjbA8 SER 26 H -0.01 0.52 0.01 -0.55 8.46 8.43 1bjbA8 SER 26 HA 0.00 -0.05 0.24 -0.75 4.49 3.93 1bjbA8 SER 26 HB2 0.00 -0.06 -0.12 -0.04 3.95 3.73 1bjbA8 SER 26 HB3 -0.00 0.16 -0.05 -0.04 3.93 4.00 1bjbA8 ASN 27 H -0.02 0.05 -0.77 -0.55 8.53 7.25 1bjbA8 ASN 27 HA -0.01 -0.02 0.25 -0.75 4.76 4.22 1bjbA8 ASN 27 HB2 0.00 0.17 0.31 -0.04 2.88 3.33 1bjbA8 ASN 27 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 1bjbA8 ASN 27 HD21 0.01 0.25 -0.30 -0.04 7.03 6.95 1bjbA8 ASN 27 HD22 0.02 -0.07 -0.17 -0.04 7.74 7.47 1bjbA8 LYS 28 H -0.02 0.64 -0.00 -0.55 8.42 8.48 1bjbA8 LYS 28 HA -0.01 0.06 0.40 -0.75 4.32 4.01 1bjbA8 LYS 28 HB2 -0.01 0.26 0.01 -0.04 1.87 2.09 1bjbA8 LYS 28 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 1bjbA8 LYS 28 HG2 -0.00 -0.12 -0.02 -0.04 1.46 1.28 1bjbA8 LYS 28 HG3 -0.00 0.15 0.06 -0.04 1.46 1.63 1bjbA8 LYS 28 HD2 -0.00 0.09 -0.66 -0.04 1.69 1.07 1bjbA8 LYS 28 HD3 -0.00 -0.13 -0.11 -0.04 1.68 1.40 1bjbA8 LYS 28 HE2 -0.00 0.14 -0.01 -0.04 2.99 3.08 1bjbA8 LYS 28 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94