============================================================================= 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 -13.757 9.043 -7.692 -99.200 -91.000 HIS 6 0.900 -18.002 -0.682 -1.818 -99.200 -91.000 TYR 10 0.840 -9.539 5.181 -7.719 -99.200 -91.000 HIS 13 0.900 -5.968 5.041 -11.359 -99.200 -91.000 HIS 14 0.900 -3.292 9.388 -6.252 -99.200 -91.000 PHE 19 1.000 2.033 0.526 -4.333 -99.200 -91.000 PHE 20 1.000 7.114 -0.234 -10.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA13 ASP 1 HA -0.01 -0.03 0.19 -0.75 4.63 4.03 1bjbA13 ASP 1 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 1bjbA13 ASP 1 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 1bjbA13 ALA 2 H 0.00 -0.08 0.14 -0.55 8.40 7.92 1bjbA13 ALA 2 HA 0.05 0.30 0.81 -0.75 4.34 4.74 1bjbA13 ALA 2 HB3 0.08 -0.01 -0.10 -0.04 1.41 1.35 1bjbA13 GLU 3 H 0.01 -0.01 0.14 -0.55 8.60 8.20 1bjbA13 GLU 3 HA 0.01 -0.09 0.32 -0.75 4.29 3.78 1bjbA13 GLU 3 HB2 0.03 0.01 0.16 -0.04 2.09 2.24 1bjbA13 GLU 3 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 1bjbA13 GLU 3 HG2 0.08 0.25 -0.13 -0.04 2.34 2.51 1bjbA13 GLU 3 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.33 1bjbA13 PHE 4 H 0.16 -0.04 -0.78 -0.55 8.34 7.13 1bjbA13 PHE 4 HA 0.06 0.21 0.87 -0.75 4.62 4.99 1bjbA13 PHE 4 HB2 0.05 0.21 0.01 -0.04 3.15 3.38 1bjbA13 PHE 4 HB3 0.09 -0.04 0.07 -0.04 3.06 3.14 1bjbA13 PHE 4 HD2 0.16 0.01 0.07 -0.04 7.28 7.48 1bjbA13 PHE 4 HE2 -0.05 0.01 0.01 -0.04 7.38 7.30 1bjbA13 PHE 4 HZ -0.08 0.01 -0.01 -0.04 7.32 7.20 1bjbA13 ARG 5 H -0.01 0.28 -0.08 -0.55 8.46 8.10 1bjbA13 ARG 5 HA -0.05 0.15 0.30 -0.75 4.34 3.98 1bjbA13 ARG 5 HB2 -0.34 0.12 -0.05 -0.04 1.90 1.58 1bjbA13 ARG 5 HB3 0.02 -0.24 0.55 -0.04 1.80 2.09 1bjbA13 ARG 5 HG2 -0.01 0.06 0.03 -0.04 1.67 1.72 1bjbA13 ARG 5 HG3 -0.08 0.08 0.04 -0.04 1.67 1.67 1bjbA13 ARG 5 HD2 0.07 0.08 0.00 -0.04 3.22 3.33 1bjbA13 ARG 5 HD3 0.19 -0.28 0.13 -0.04 3.22 3.22 1bjbA13 HIS 6 H 0.07 0.11 0.00 -0.55 8.41 8.05 1bjbA13 HIS 6 HA 0.00 0.06 0.27 -0.75 4.63 4.21 1bjbA13 HIS 6 HB2 -0.01 -0.04 -0.21 -0.04 3.26 2.96 1bjbA13 HIS 6 HB3 -0.02 0.16 0.14 -0.04 3.20 3.44 1bjbA13 HIS 6 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.92 1bjbA13 HIS 6 HE1 -0.00 0.03 0.01 -0.04 7.75 7.73 1bjbA13 ASP 7 H 0.01 -0.14 -0.36 -0.55 8.40 7.37 1bjbA13 ASP 7 HA 0.01 -0.34 0.23 -0.75 4.63 3.78 1bjbA13 ASP 7 HB2 -0.13 -0.02 -0.32 -0.04 2.71 2.20 1bjbA13 ASP 7 HB3 -0.07 0.28 0.26 -0.04 2.70 3.13 1bjbA13 SER 8 H 0.01 -0.23 -0.94 -0.55 8.46 6.76 1bjbA13 SER 8 HA -0.14 0.10 0.45 -0.75 4.49 4.15 1bjbA13 SER 8 HB2 -0.20 0.20 0.07 -0.04 3.95 3.98 1bjbA13 SER 8 HB3 -0.93 -0.06 0.14 -0.04 3.93 3.03 1bjbA13 GLY 9 H -0.03 0.25 0.15 -0.55 8.43 8.26 1bjbA13 GLY 9 HA2 -0.03 0.13 0.41 -0.51 4.01 4.01 1bjbA13 GLY 9 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1bjbA13 TYR 10 H -0.07 -0.06 -0.27 -0.55 8.29 7.33 1bjbA13 TYR 10 HA 0.06 0.12 0.46 -0.75 4.56 4.45 1bjbA13 TYR 10 HB2 0.22 -0.05 0.04 -0.04 3.06 3.23 1bjbA13 TYR 10 HB3 0.01 0.03 0.06 -0.04 2.98 3.05 1bjbA13 TYR 10 HD2 -0.23 -0.09 -0.11 -0.04 7.15 6.68 1bjbA13 TYR 10 HE2 -0.12 0.20 0.11 -0.04 6.85 6.99 1bjbA13 GLU 11 H 0.33 0.14 0.08 -0.55 8.60 8.59 1bjbA13 GLU 11 HA 0.09 0.24 0.45 -0.75 4.29 4.32 1bjbA13 GLU 11 HB2 0.12 -0.03 0.21 -0.04 2.09 2.35 1bjbA13 GLU 11 HB3 0.11 0.09 0.11 -0.04 1.99 2.27 1bjbA13 GLU 11 HG2 0.08 0.07 0.05 -0.04 2.34 2.50 1bjbA13 GLU 11 HG3 0.32 -0.05 -0.01 -0.04 2.34 2.56 1bjbA13 VAL 12 H 0.08 0.32 -0.97 -0.55 8.24 7.12 1bjbA13 VAL 12 HA 0.08 0.13 0.33 -0.75 4.13 3.92 1bjbA13 VAL 12 HB -0.08 0.03 0.32 -0.04 2.12 2.35 1bjbA13 VAL 12 HG13 -0.69 -0.10 0.06 -0.04 0.97 0.20 1bjbA13 VAL 12 HG23 -0.11 0.06 -0.13 -0.04 0.95 0.73 1bjbA13 HIS 13 H 0.23 0.70 -0.01 -0.55 8.41 8.78 1bjbA13 HIS 13 HA 0.05 0.06 0.25 -0.75 4.63 4.23 1bjbA13 HIS 13 HB2 0.23 0.19 0.32 -0.04 3.26 3.96 1bjbA13 HIS 13 HB3 0.08 0.01 0.14 -0.04 3.20 3.38 1bjbA13 HIS 13 HD2 0.22 -0.15 -0.74 -0.04 6.97 6.25 1bjbA13 HIS 13 HE1 -0.09 0.02 -0.05 -0.04 7.75 7.58 1bjbA13 HIS 14 H 0.00 -0.01 -0.23 -0.55 8.41 7.62 1bjbA13 HIS 14 HA 0.00 0.30 0.93 -0.75 4.63 5.11 1bjbA13 HIS 14 HB2 0.01 0.05 -0.03 -0.04 3.26 3.25 1bjbA13 HIS 14 HB3 0.02 0.11 0.02 -0.04 3.20 3.31 1bjbA13 HIS 14 HD2 0.11 -0.05 -0.41 -0.04 6.97 6.59 1bjbA13 HIS 14 HE1 0.05 0.05 0.01 -0.04 7.75 7.81 1bjbA13 GLN 15 H -0.38 0.19 0.14 -0.55 8.47 7.87 1bjbA13 GLN 15 HA -0.06 0.12 0.40 -0.75 4.36 4.07 1bjbA13 GLN 15 HB2 -0.19 -0.02 0.13 -0.04 2.15 2.03 1bjbA13 GLN 15 HB3 -0.01 0.08 0.02 -0.04 2.02 2.06 1bjbA13 GLN 15 HG2 -0.03 0.09 0.04 -0.04 2.40 2.46 1bjbA13 GLN 15 HG3 -0.00 0.03 0.07 -0.04 2.39 2.45 1bjbA13 GLN 15 HE21 0.40 0.07 0.00 -0.04 6.97 7.39 1bjbA13 GLN 15 HE22 0.06 0.01 -0.07 -0.04 7.69 7.66 1bjbA13 GLU 16 H -0.25 -0.04 -0.43 -0.55 8.60 7.33 1bjbA13 GLU 16 HA -2.37 0.14 0.45 -0.75 4.29 1.76 1bjbA13 GLU 16 HB2 -0.20 0.20 0.16 -0.04 2.09 2.21 1bjbA13 GLU 16 HB3 -0.20 -0.11 0.03 -0.04 1.99 1.67 1bjbA13 GLU 16 HG2 -0.30 0.01 -0.39 -0.04 2.34 1.62 1bjbA13 GLU 16 HG3 -0.18 0.03 0.01 -0.04 2.34 2.16 1bjbA13 LEU 17 H -0.21 0.21 -0.28 -0.55 8.37 7.54 1bjbA13 LEU 17 HA -0.06 0.09 0.45 -0.75 4.35 4.08 1bjbA13 LEU 17 HB2 -0.01 0.07 -0.03 -0.04 1.64 1.63 1bjbA13 LEU 17 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 1bjbA13 LEU 17 HG -0.05 -0.06 -0.07 -0.04 1.64 1.42 1bjbA13 LEU 17 HD13 -0.00 0.03 0.08 -0.04 0.93 1.00 1bjbA13 LEU 17 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1bjbA13 VAL 18 H -0.15 0.23 -0.54 -0.55 8.24 7.23 1bjbA13 VAL 18 HA 0.04 0.14 0.52 -0.75 4.13 4.07 1bjbA13 VAL 18 HB -0.02 0.12 0.21 -0.04 2.12 2.39 1bjbA13 VAL 18 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 1bjbA13 VAL 18 HG23 0.02 0.02 -0.06 -0.04 0.95 0.88 1bjbA13 PHE 19 H -0.11 0.56 -0.02 -0.55 8.34 8.21 1bjbA13 PHE 19 HA 0.03 0.09 0.50 -0.75 4.62 4.49 1bjbA13 PHE 19 HB2 0.03 -0.01 0.11 -0.04 3.15 3.24 1bjbA13 PHE 19 HB3 0.03 0.02 0.13 -0.04 3.06 3.20 1bjbA13 PHE 19 HD2 0.08 -0.01 -0.29 -0.04 7.28 7.01 1bjbA13 PHE 19 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.35 1bjbA13 PHE 19 HZ 0.04 -0.01 0.02 -0.04 7.32 7.33 1bjbA13 PHE 20 H 0.15 0.18 -0.56 -0.55 8.34 7.56 1bjbA13 PHE 20 HA 0.23 0.10 0.55 -0.75 4.62 4.75 1bjbA13 PHE 20 HB2 0.05 0.10 0.09 -0.04 3.15 3.35 1bjbA13 PHE 20 HB3 -0.02 0.04 0.14 -0.04 3.06 3.18 1bjbA13 PHE 20 HD2 0.08 0.03 -0.09 -0.04 7.28 7.26 1bjbA13 PHE 20 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 1bjbA13 PHE 20 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 1bjbA13 ALA 21 H 0.17 0.35 -0.32 -0.55 8.40 8.05 1bjbA13 ALA 21 HA 0.04 -0.05 0.45 -0.75 4.34 4.02 1bjbA13 ALA 21 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1bjbA13 GLU 22 H 0.07 0.47 -0.29 -0.55 8.60 8.30 1bjbA13 GLU 22 HA 0.01 -0.14 0.39 -0.75 4.29 3.80 1bjbA13 GLU 22 HB2 0.10 0.00 0.18 -0.04 2.09 2.33 1bjbA13 GLU 22 HB3 0.03 0.00 -0.04 -0.04 1.99 1.94 1bjbA13 GLU 22 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1bjbA13 GLU 22 HG3 0.03 -0.22 0.06 -0.04 2.34 2.17 1bjbA13 ASP 23 H -0.03 0.17 -0.69 -0.55 8.40 7.30 1bjbA13 ASP 23 HA -0.07 0.02 0.41 -0.75 4.63 4.24 1bjbA13 ASP 23 HB2 -0.08 -0.06 0.10 -0.04 2.71 2.63 1bjbA13 ASP 23 HB3 -0.12 0.08 0.29 -0.04 2.70 2.92 1bjbA13 VAL 24 H -0.30 0.56 -0.03 -0.55 8.24 7.92 1bjbA13 VAL 24 HA -0.16 0.01 0.37 -0.75 4.13 3.59 1bjbA13 VAL 24 HB -0.09 -0.10 0.20 -0.04 2.12 2.09 1bjbA13 VAL 24 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.80 1bjbA13 VAL 24 HG23 -0.39 -0.01 0.05 -0.04 0.95 0.56 1bjbA13 GLY 25 H -0.06 0.41 -0.16 -0.55 8.43 8.07 1bjbA13 GLY 25 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 1bjbA13 GLY 25 HA3 -0.03 0.17 0.54 -0.51 4.01 4.18 1bjbA13 SER 26 H -0.02 -0.13 0.12 -0.55 8.46 7.89 1bjbA13 SER 26 HA -0.00 0.23 0.76 -0.75 4.49 4.72 1bjbA13 SER 26 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 1bjbA13 SER 26 HB3 -0.00 0.10 -0.17 -0.04 3.93 3.82 1bjbA13 ASN 27 H 0.00 -0.12 0.21 -0.55 8.53 8.07 1bjbA13 ASN 27 HA 0.02 0.21 0.77 -0.75 4.76 5.00 1bjbA13 ASN 27 HB2 0.03 0.06 -0.03 -0.04 2.88 2.90 1bjbA13 ASN 27 HB3 0.03 0.03 0.06 -0.04 2.79 2.87 1bjbA13 ASN 27 HD21 0.06 0.02 -0.00 -0.04 7.03 7.06 1bjbA13 ASN 27 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1bjbA13 LYS 28 H 0.00 -0.21 -0.03 -0.55 8.42 7.62 1bjbA13 LYS 28 HA 0.01 0.11 0.09 -0.75 4.32 3.77 1bjbA13 LYS 28 HB2 0.01 0.17 -0.09 -0.04 1.87 1.93 1bjbA13 LYS 28 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 1bjbA13 LYS 28 HG2 0.00 -0.08 -0.67 -0.04 1.46 0.67 1bjbA13 LYS 28 HG3 0.00 0.04 -0.23 -0.04 1.46 1.24 1bjbA13 LYS 28 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 1bjbA13 LYS 28 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 1bjbA13 LYS 28 HE2 -0.01 0.10 -0.11 -0.04 2.99 2.93 1bjbA13 LYS 28 HE3 -0.00 0.00 -0.53 -0.04 2.99 2.42