============================================================================= 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 -11.052 4.819 2.544 -99.200 -91.000 HIS 6 0.900 -16.566 2.410 -1.507 -99.200 -91.000 TYR 10 0.840 -9.628 3.624 -4.509 -99.200 -91.000 HIS 13 0.900 -4.063 3.265 -11.649 -99.200 -91.000 HIS 14 0.900 -3.433 10.390 -7.934 -99.200 -91.000 PHE 19 1.000 1.749 2.956 -2.422 -99.200 -91.000 PHE 20 1.000 8.120 1.175 -10.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA9 ASP 1 HA 0.05 -0.04 0.21 -0.75 4.63 4.10 1bjbA9 ASP 1 HB2 0.07 0.02 0.01 -0.04 2.71 2.77 1bjbA9 ASP 1 HB3 0.13 -0.18 0.06 -0.04 2.70 2.67 1bjbA9 ALA 2 H 0.09 0.08 0.09 -0.55 8.40 8.12 1bjbA9 ALA 2 HA -0.03 0.14 0.42 -0.75 4.34 4.12 1bjbA9 ALA 2 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.28 1bjbA9 GLU 3 H 0.09 -0.07 -0.36 -0.55 8.60 7.71 1bjbA9 GLU 3 HA -0.58 -0.16 0.33 -0.75 4.29 3.13 1bjbA9 GLU 3 HB2 -0.25 0.17 -0.32 -0.04 2.09 1.65 1bjbA9 GLU 3 HB3 -0.39 0.11 0.23 -0.04 1.99 1.89 1bjbA9 GLU 3 HG2 -1.39 -0.07 0.01 -0.04 2.34 0.85 1bjbA9 GLU 3 HG3 -0.35 0.07 -0.02 -0.04 2.34 2.00 1bjbA9 PHE 4 H -0.11 -0.11 0.16 -0.55 8.34 7.73 1bjbA9 PHE 4 HA -0.70 0.17 0.53 -0.75 4.62 3.86 1bjbA9 PHE 4 HB2 0.06 0.01 0.01 -0.04 3.15 3.18 1bjbA9 PHE 4 HB3 -0.15 0.30 -0.17 -0.04 3.06 3.00 1bjbA9 PHE 4 HD2 -0.04 -0.06 -0.25 -0.04 7.28 6.89 1bjbA9 PHE 4 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1bjbA9 PHE 4 HZ 0.01 0.06 -0.01 -0.04 7.32 7.34 1bjbA9 ARG 5 H -0.87 0.15 0.20 -0.55 8.46 7.39 1bjbA9 ARG 5 HA -0.23 0.13 0.63 -0.75 4.34 4.12 1bjbA9 ARG 5 HB2 -0.39 0.03 0.07 -0.04 1.90 1.57 1bjbA9 ARG 5 HB3 -0.28 0.11 0.14 -0.04 1.80 1.74 1bjbA9 ARG 5 HG2 -2.27 -0.12 0.08 -0.04 1.67 -0.68 1bjbA9 ARG 5 HG3 -0.61 0.09 0.05 -0.04 1.67 1.16 1bjbA9 ARG 5 HD2 -0.18 0.07 -0.01 -0.04 3.22 3.05 1bjbA9 ARG 5 HD3 -0.21 0.06 0.04 -0.04 3.22 3.07 1bjbA9 HIS 6 H 0.08 -0.13 -0.43 -0.55 8.41 7.38 1bjbA9 HIS 6 HA -0.09 0.15 0.36 -0.75 4.63 4.30 1bjbA9 HIS 6 HB2 -0.11 -0.03 -0.08 -0.04 3.26 3.00 1bjbA9 HIS 6 HB3 -0.05 0.12 0.01 -0.04 3.20 3.23 1bjbA9 HIS 6 HD2 -0.04 0.08 0.01 -0.04 6.97 6.97 1bjbA9 HIS 6 HE1 -0.07 0.02 0.03 -0.04 7.75 7.69 1bjbA9 ASP 7 H 0.05 0.07 -0.56 -0.55 8.40 7.40 1bjbA9 ASP 7 HA 0.05 0.23 0.56 -0.75 4.63 4.71 1bjbA9 ASP 7 HB2 0.19 -0.08 -0.08 -0.04 2.71 2.70 1bjbA9 ASP 7 HB3 0.10 0.07 0.04 -0.04 2.70 2.88 1bjbA9 SER 8 H -0.01 0.10 -0.29 -0.55 8.46 7.72 1bjbA9 SER 8 HA -0.01 -0.06 0.35 -0.75 4.49 4.02 1bjbA9 SER 8 HB2 -0.01 0.01 -0.06 -0.04 3.95 3.85 1bjbA9 SER 8 HB3 0.02 0.14 -0.01 -0.04 3.93 4.04 1bjbA9 GLY 9 H 0.13 0.26 -0.11 -0.55 8.43 8.17 1bjbA9 GLY 9 HA2 0.25 -0.07 0.27 -0.51 4.01 3.95 1bjbA9 GLY 9 HA3 0.13 0.18 0.83 -0.51 4.01 4.65 1bjbA9 TYR 10 H 0.41 0.01 0.12 -0.55 8.29 8.27 1bjbA9 TYR 10 HA 0.07 0.10 0.32 -0.75 4.56 4.30 1bjbA9 TYR 10 HB2 0.07 -0.04 0.12 -0.04 3.06 3.17 1bjbA9 TYR 10 HB3 0.08 -0.16 0.07 -0.04 2.98 2.92 1bjbA9 TYR 10 HD2 0.09 -0.18 -0.00 -0.04 7.15 7.01 1bjbA9 TYR 10 HE2 0.04 -0.14 0.03 -0.04 6.85 6.75 1bjbA9 GLU 11 H -0.01 0.06 0.13 -0.55 8.60 8.23 1bjbA9 GLU 11 HA -0.08 0.08 0.52 -0.75 4.29 4.06 1bjbA9 GLU 11 HB2 0.21 -0.07 0.07 -0.04 2.09 2.25 1bjbA9 GLU 11 HB3 0.05 0.05 0.11 -0.04 1.99 2.15 1bjbA9 GLU 11 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1bjbA9 GLU 11 HG3 -0.17 -0.02 -0.00 -0.04 2.34 2.10 1bjbA9 VAL 12 H 0.05 -0.03 0.16 -0.55 8.24 7.86 1bjbA9 VAL 12 HA -0.22 0.29 0.75 -0.75 4.13 4.19 1bjbA9 VAL 12 HB -0.01 -0.23 0.14 -0.04 2.12 1.97 1bjbA9 VAL 12 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1bjbA9 VAL 12 HG23 -0.13 0.10 -0.22 -0.04 0.95 0.66 1bjbA9 HIS 13 H 0.03 0.01 0.22 -0.55 8.41 8.13 1bjbA9 HIS 13 HA -0.06 -0.00 0.33 -0.75 4.63 4.15 1bjbA9 HIS 13 HB2 0.01 0.32 0.27 -0.04 3.26 3.83 1bjbA9 HIS 13 HB3 -0.06 0.03 0.24 -0.04 3.20 3.36 1bjbA9 HIS 13 HD2 -0.08 -0.31 -0.32 -0.04 6.97 6.21 1bjbA9 HIS 13 HE1 -0.03 0.04 -0.02 -0.04 7.75 7.70 1bjbA9 HIS 14 H 0.09 -0.14 -0.12 -0.55 8.41 7.69 1bjbA9 HIS 14 HA -0.05 0.32 0.83 -0.75 4.63 4.97 1bjbA9 HIS 14 HB2 -0.05 -0.11 0.14 -0.04 3.26 3.21 1bjbA9 HIS 14 HB3 -0.05 0.09 0.10 -0.04 3.20 3.30 1bjbA9 HIS 14 HD2 0.00 0.09 -0.53 -0.04 6.97 6.48 1bjbA9 HIS 14 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.71 1bjbA9 GLN 15 H 0.01 0.25 0.14 -0.55 8.47 8.33 1bjbA9 GLN 15 HA -0.29 0.14 0.44 -0.75 4.36 3.90 1bjbA9 GLN 15 HB2 -0.08 0.01 0.04 -0.04 2.15 2.08 1bjbA9 GLN 15 HB3 -0.16 0.08 0.07 -0.04 2.02 1.97 1bjbA9 GLN 15 HG2 -0.01 0.06 0.04 -0.04 2.40 2.46 1bjbA9 GLN 15 HG3 0.01 -0.05 0.11 -0.04 2.39 2.42 1bjbA9 GLN 15 HE21 0.09 -0.05 0.02 -0.04 6.97 6.98 1bjbA9 GLN 15 HE22 0.09 0.05 -0.00 -0.04 7.69 7.78 1bjbA9 GLU 16 H -0.26 -0.14 -0.44 -0.55 8.60 7.21 1bjbA9 GLU 16 HA -0.31 0.18 0.35 -0.75 4.29 3.75 1bjbA9 GLU 16 HB2 -0.08 -0.09 0.19 -0.04 2.09 2.08 1bjbA9 GLU 16 HB3 -0.17 -0.08 0.10 -0.04 1.99 1.80 1bjbA9 GLU 16 HG2 -0.17 0.10 -0.26 -0.04 2.34 1.97 1bjbA9 GLU 16 HG3 -0.02 0.12 0.04 -0.04 2.34 2.44 1bjbA9 LEU 17 H -0.21 0.28 -0.31 -0.55 8.37 7.58 1bjbA9 LEU 17 HA 0.01 0.14 0.61 -0.75 4.35 4.35 1bjbA9 LEU 17 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 1bjbA9 LEU 17 HB3 -0.11 0.00 0.04 -0.04 1.64 1.54 1bjbA9 LEU 17 HG -0.11 0.07 -0.03 -0.04 1.64 1.53 1bjbA9 LEU 17 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1bjbA9 LEU 17 HD23 -0.10 -0.05 -0.07 -0.04 0.89 0.62 1bjbA9 VAL 18 H -0.33 0.22 -0.47 -0.55 8.24 7.10 1bjbA9 VAL 18 HA -0.03 0.08 0.52 -0.75 4.13 3.94 1bjbA9 VAL 18 HB -0.30 0.12 0.16 -0.04 2.12 2.06 1bjbA9 VAL 18 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1bjbA9 VAL 18 HG23 -0.10 0.05 0.01 -0.04 0.95 0.86 1bjbA9 PHE 19 H -0.34 0.36 -0.46 -0.55 8.34 7.35 1bjbA9 PHE 19 HA 0.01 0.09 0.47 -0.75 4.62 4.44 1bjbA9 PHE 19 HB2 0.04 0.17 0.08 -0.04 3.15 3.41 1bjbA9 PHE 19 HB3 0.03 -0.01 0.07 -0.04 3.06 3.10 1bjbA9 PHE 19 HD2 0.02 -0.00 -0.03 -0.04 7.28 7.23 1bjbA9 PHE 19 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 1bjbA9 PHE 19 HZ 0.03 -0.04 -0.12 -0.04 7.32 7.15 1bjbA9 PHE 20 H 0.19 0.12 -0.56 -0.55 8.34 7.53 1bjbA9 PHE 20 HA 0.04 0.13 0.56 -0.75 4.62 4.60 1bjbA9 PHE 20 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 1bjbA9 PHE 20 HB3 -0.03 0.09 0.26 -0.04 3.06 3.35 1bjbA9 PHE 20 HD2 -0.01 0.05 0.03 -0.04 7.28 7.30 1bjbA9 PHE 20 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1bjbA9 PHE 20 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1bjbA9 ALA 21 H 0.01 0.58 0.01 -0.55 8.40 8.46 1bjbA9 ALA 21 HA -0.56 0.01 0.37 -0.75 4.34 3.41 1bjbA9 ALA 21 HB3 -0.06 0.07 0.05 -0.04 1.41 1.42 1bjbA9 GLU 22 H -0.03 0.40 -0.52 -0.55 8.60 7.91 1bjbA9 GLU 22 HA -0.03 -0.07 0.32 -0.75 4.29 3.76 1bjbA9 GLU 22 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 1bjbA9 GLU 22 HB3 0.11 -0.01 0.17 -0.04 1.99 2.21 1bjbA9 GLU 22 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1bjbA9 GLU 22 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.29 1bjbA9 ASP 23 H -0.07 0.17 -0.62 -0.55 8.40 7.34 1bjbA9 ASP 23 HA -0.02 0.03 0.42 -0.75 4.63 4.30 1bjbA9 ASP 23 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1bjbA9 ASP 23 HB3 0.01 0.08 0.29 -0.04 2.70 3.04 1bjbA9 VAL 24 H -0.30 0.52 -0.07 -0.55 8.24 7.84 1bjbA9 VAL 24 HA -0.12 0.03 0.41 -0.75 4.13 3.71 1bjbA9 VAL 24 HB -0.31 0.07 0.19 -0.04 2.12 2.03 1bjbA9 VAL 24 HG13 -0.11 -0.07 -0.02 -0.04 0.97 0.73 1bjbA9 VAL 24 HG23 -0.59 0.06 0.03 -0.04 0.95 0.41 1bjbA9 GLY 25 H -0.13 0.59 -0.14 -0.55 8.43 8.20 1bjbA9 GLY 25 HA2 -0.05 0.02 0.34 -0.51 4.01 3.82 1bjbA9 GLY 25 HA3 -0.04 0.21 0.46 -0.51 4.01 4.12 1bjbA9 SER 26 H -0.06 0.34 -0.80 -0.55 8.46 7.39 1bjbA9 SER 26 HA -0.03 0.10 0.36 -0.75 4.49 4.17 1bjbA9 SER 26 HB2 -0.04 -0.05 -0.02 -0.04 3.95 3.79 1bjbA9 SER 26 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 1bjbA9 ASN 27 H -0.07 -0.02 -0.39 -0.55 8.53 7.50 1bjbA9 ASN 27 HA -0.03 0.20 0.69 -0.75 4.76 4.87 1bjbA9 ASN 27 HB2 -0.04 0.03 0.05 -0.04 2.88 2.89 1bjbA9 ASN 27 HB3 -0.04 0.00 -0.03 -0.04 2.79 2.68 1bjbA9 ASN 27 HD21 -0.28 -0.00 0.03 -0.04 7.03 6.73 1bjbA9 ASN 27 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.60 1bjbA9 LYS 28 H -0.05 -0.03 -0.58 -0.55 8.42 7.21 1bjbA9 LYS 28 HA -0.04 0.09 0.13 -0.75 4.32 3.75 1bjbA9 LYS 28 HB2 -0.02 0.16 -0.13 -0.04 1.87 1.85 1bjbA9 LYS 28 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1bjbA9 LYS 28 HG2 -0.01 -0.06 -0.06 -0.04 1.46 1.29 1bjbA9 LYS 28 HG3 -0.02 0.21 -0.02 -0.04 1.46 1.59 1bjbA9 LYS 28 HD2 -0.02 -0.10 -0.62 -0.04 1.69 0.91 1bjbA9 LYS 28 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 1bjbA9 LYS 28 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.82 1bjbA9 LYS 28 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83