============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 -5.964 -7.365 -22.752 -99.200 -91.000 HIS 6 0.900 -7.962 -16.828 -19.416 -99.200 -91.000 TYR 10 0.840 -0.327 -10.750 -11.161 -99.200 -91.000 HIS 13 0.900 -8.268 -1.704 -10.820 -99.200 -91.000 HIS 14 0.900 -3.901 -1.959 -5.431 -99.200 -91.000 PHE 16 1.000 2.273 5.140 -5.058 -99.200 -91.000 PHE 19 1.000 5.524 5.368 -12.358 -99.200 -91.000 PHE 20 1.000 8.466 3.849 -5.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA12 ASP 1 HA -0.02 0.02 0.22 -0.75 4.63 4.10 1bjcA12 ASP 1 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 1bjcA12 ASP 1 HB3 -0.07 -0.08 0.07 -0.04 2.70 2.59 1bjcA12 ALA 2 H -0.18 0.23 -0.01 -0.55 8.40 7.89 1bjcA12 ALA 2 HA -0.41 0.19 0.74 -0.75 4.34 4.10 1bjcA12 ALA 2 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 1bjcA12 GLU 3 H -1.13 0.42 -0.44 -0.55 8.60 6.90 1bjcA12 GLU 3 HA -0.20 0.05 0.62 -0.75 4.29 4.01 1bjcA12 GLU 3 HB2 -0.27 0.07 0.05 -0.04 2.09 1.90 1bjcA12 GLU 3 HB3 -0.09 -0.01 0.15 -0.04 1.99 1.99 1bjcA12 GLU 3 HG2 -0.11 0.02 -0.02 -0.04 2.34 2.19 1bjcA12 GLU 3 HG3 -0.25 -0.06 -0.18 -0.04 2.34 1.80 1bjcA12 PHE 4 H -0.57 0.22 -0.89 -0.55 8.34 6.54 1bjcA12 PHE 4 HA 0.00 0.21 0.77 -0.75 4.62 4.84 1bjcA12 PHE 4 HB2 -0.01 0.04 0.02 -0.04 3.15 3.16 1bjcA12 PHE 4 HB3 -0.01 0.06 0.09 -0.04 3.06 3.16 1bjcA12 PHE 4 HD2 -0.00 0.06 -0.15 -0.04 7.28 7.15 1bjcA12 PHE 4 HE2 0.00 0.06 0.01 -0.04 7.38 7.40 1bjcA12 PHE 4 HZ -0.00 0.06 0.04 -0.04 7.32 7.38 1bjcA12 ARG 5 H 0.00 -0.15 -0.15 -0.55 8.46 7.60 1bjcA12 ARG 5 HA 0.06 0.03 0.37 -0.75 4.34 4.04 1bjcA12 ARG 5 HB2 0.11 -0.09 -0.05 -0.04 1.90 1.83 1bjcA12 ARG 5 HB3 0.09 0.27 -0.35 -0.04 1.80 1.77 1bjcA12 ARG 5 HG2 0.06 0.01 -0.16 -0.04 1.67 1.53 1bjcA12 ARG 5 HG3 0.01 0.05 -0.12 -0.04 1.67 1.57 1bjcA12 ARG 5 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.16 1bjcA12 ARG 5 HD3 0.04 0.00 -0.07 -0.04 3.22 3.16 1bjcA12 HIS 6 H 0.07 -0.27 0.07 -0.55 8.41 7.73 1bjcA12 HIS 6 HA -0.01 0.21 0.63 -0.75 4.63 4.70 1bjcA12 HIS 6 HB2 -0.08 0.13 0.15 -0.04 3.26 3.42 1bjcA12 HIS 6 HB3 -0.06 -0.07 0.15 -0.04 3.20 3.18 1bjcA12 HIS 6 HD2 -0.01 0.02 0.09 -0.04 6.97 7.02 1bjcA12 HIS 6 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 1bjcA12 ASP 7 H 0.02 -0.01 0.05 -0.55 8.40 7.91 1bjcA12 ASP 7 HA -0.05 0.15 0.40 -0.75 4.63 4.37 1bjcA12 ASP 7 HB2 -0.09 0.04 0.08 -0.04 2.71 2.70 1bjcA12 ASP 7 HB3 -0.15 0.07 0.10 -0.04 2.70 2.68 1bjcA12 SER 8 H 0.01 -0.19 -0.06 -0.55 8.46 7.68 1bjcA12 SER 8 HA 0.00 0.23 0.69 -0.75 4.49 4.66 1bjcA12 SER 8 HB2 0.06 0.17 0.08 -0.04 3.95 4.22 1bjcA12 SER 8 HB3 0.04 -0.09 -0.23 -0.04 3.93 3.61 1bjcA12 GLY 9 H -0.03 -0.22 -0.13 -0.55 8.43 7.51 1bjcA12 GLY 9 HA2 -0.17 0.04 0.14 -0.51 4.01 3.51 1bjcA12 GLY 9 HA3 -0.29 0.16 0.51 -0.51 4.01 3.88 1bjcA12 TYR 10 H 0.05 -0.08 -0.04 -0.55 8.29 7.67 1bjcA12 TYR 10 HA 0.05 0.16 0.40 -0.75 4.56 4.41 1bjcA12 TYR 10 HB2 0.05 -0.07 0.17 -0.04 3.06 3.16 1bjcA12 TYR 10 HB3 0.03 0.05 0.03 -0.04 2.98 3.05 1bjcA12 TYR 10 HD2 0.04 -0.09 -0.25 -0.04 7.15 6.81 1bjcA12 TYR 10 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1bjcA12 GLU 11 H 0.41 0.23 0.14 -0.55 8.60 8.83 1bjcA12 GLU 11 HA 0.10 0.06 0.59 -0.75 4.29 4.29 1bjcA12 GLU 11 HB2 0.09 0.19 -0.08 -0.04 2.09 2.25 1bjcA12 GLU 11 HB3 0.13 -0.01 0.01 -0.04 1.99 2.07 1bjcA12 GLU 11 HG2 0.03 -0.26 0.01 -0.04 2.34 2.09 1bjcA12 GLU 11 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 1bjcA12 VAL 12 H 0.16 0.17 0.14 -0.55 8.24 8.16 1bjcA12 VAL 12 HA 0.22 0.22 0.70 -0.75 4.13 4.52 1bjcA12 VAL 12 HB 0.19 -0.03 0.08 -0.04 2.12 2.31 1bjcA12 VAL 12 HG13 0.30 -0.03 0.04 -0.04 0.97 1.24 1bjcA12 VAL 12 HG23 0.32 0.05 -0.02 -0.04 0.95 1.25 1bjcA12 HIS 13 H 0.07 0.06 -0.02 -0.55 8.41 7.98 1bjcA12 HIS 13 HA -0.02 0.05 0.33 -0.75 4.63 4.24 1bjcA12 HIS 13 HB2 -0.11 0.10 -0.33 -0.04 3.26 2.89 1bjcA12 HIS 13 HB3 -0.38 0.03 0.10 -0.04 3.20 2.90 1bjcA12 HIS 13 HD2 -0.07 -0.04 0.04 -0.04 6.97 6.86 1bjcA12 HIS 13 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1bjcA12 HIS 14 H 0.05 0.35 -0.91 -0.55 8.41 7.35 1bjcA12 HIS 14 HA 0.15 0.17 0.55 -0.75 4.63 4.75 1bjcA12 HIS 14 HB2 0.11 -0.03 0.22 -0.04 3.26 3.53 1bjcA12 HIS 14 HB3 0.15 -0.05 0.17 -0.04 3.20 3.43 1bjcA12 HIS 14 HD2 0.09 -0.01 0.02 -0.04 6.97 7.03 1bjcA12 HIS 14 HE1 0.05 0.03 0.10 -0.04 7.75 7.89 1bjcA12 GLN 15 H 0.12 0.61 0.19 -0.55 8.47 8.85 1bjcA12 GLN 15 HA 0.15 0.02 0.39 -0.75 4.36 4.16 1bjcA12 GLN 15 HB2 0.07 0.07 0.14 -0.04 2.15 2.39 1bjcA12 GLN 15 HB3 0.09 0.05 0.18 -0.04 2.02 2.29 1bjcA12 GLN 15 HG2 0.04 0.02 -0.03 -0.04 2.40 2.38 1bjcA12 GLN 15 HG3 0.03 -0.10 -0.21 -0.04 2.39 2.06 1bjcA12 GLN 15 HE21 -0.10 0.30 0.15 -0.04 6.97 7.29 1bjcA12 GLN 15 HE22 -0.11 -0.00 0.06 -0.04 7.69 7.59 1bjcA12 PHE 16 H 0.28 0.11 -0.90 -0.55 8.34 7.28 1bjcA12 PHE 16 HA 0.16 0.26 0.79 -0.75 4.62 5.09 1bjcA12 PHE 16 HB2 0.05 0.09 -0.05 -0.04 3.15 3.20 1bjcA12 PHE 16 HB3 0.09 -0.08 0.02 -0.04 3.06 3.04 1bjcA12 PHE 16 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 1bjcA12 PHE 16 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.28 1bjcA12 PHE 16 HZ -0.16 0.03 -0.04 -0.04 7.32 7.11 1bjcA12 LEU 17 H 0.17 0.06 0.12 -0.55 8.37 8.17 1bjcA12 LEU 17 HA -0.37 0.18 0.54 -0.75 4.35 3.95 1bjcA12 LEU 17 HB2 0.08 0.01 0.23 -0.04 1.64 1.92 1bjcA12 LEU 17 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1bjcA12 LEU 17 HG -0.17 0.03 0.02 -0.04 1.64 1.48 1bjcA12 LEU 17 HD13 0.19 -0.02 0.07 -0.04 0.93 1.13 1bjcA12 LEU 17 HD23 -0.04 0.03 0.03 -0.04 0.89 0.86 1bjcA12 VAL 18 H 0.13 0.41 0.16 -0.55 8.24 8.39 1bjcA12 VAL 18 HA 0.07 0.13 0.45 -0.75 4.13 4.01 1bjcA12 VAL 18 HB 0.13 -0.02 0.04 -0.04 2.12 2.22 1bjcA12 VAL 18 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 1bjcA12 VAL 18 HG23 0.13 -0.00 0.02 -0.04 0.95 1.06 1bjcA12 PHE 19 H 0.22 -0.05 -0.73 -0.55 8.34 7.23 1bjcA12 PHE 19 HA 0.04 0.06 0.26 -0.75 4.62 4.23 1bjcA12 PHE 19 HB2 0.09 0.15 -0.04 -0.04 3.15 3.31 1bjcA12 PHE 19 HB3 0.10 0.06 -0.06 -0.04 3.06 3.12 1bjcA12 PHE 19 HD2 0.12 0.01 -0.09 -0.04 7.28 7.28 1bjcA12 PHE 19 HE2 0.06 0.00 -0.04 -0.04 7.38 7.37 1bjcA12 PHE 19 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1bjcA12 PHE 20 H 0.17 0.23 -0.65 -0.55 8.34 7.54 1bjcA12 PHE 20 HA -0.23 0.07 0.31 -0.75 4.62 4.01 1bjcA12 PHE 20 HB2 -0.27 0.09 0.23 -0.04 3.15 3.16 1bjcA12 PHE 20 HB3 -0.15 0.02 0.03 -0.04 3.06 2.92 1bjcA12 PHE 20 HD2 -0.05 -0.00 -0.04 -0.04 7.28 7.14 1bjcA12 PHE 20 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1bjcA12 PHE 20 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 1bjcA12 ALA 21 H 0.05 0.46 -0.14 -0.55 8.40 8.22 1bjcA12 ALA 21 HA -0.03 0.00 0.35 -0.75 4.34 3.91 1bjcA12 ALA 21 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1bjcA12 GLU 22 H -0.11 0.56 -0.28 -0.55 8.60 8.22 1bjcA12 GLU 22 HA -0.10 -0.01 0.31 -0.75 4.29 3.74 1bjcA12 GLU 22 HB2 -0.23 0.14 0.07 -0.04 2.09 2.03 1bjcA12 GLU 22 HB3 -0.12 -0.04 -0.02 -0.04 1.99 1.78 1bjcA12 GLU 22 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1bjcA12 GLU 22 HG3 -0.04 0.04 0.02 -0.04 2.34 2.32 1bjcA12 ASP 23 H -0.39 0.41 -0.39 -0.55 8.40 7.49 1bjcA12 ASP 23 HA -0.28 0.05 0.57 -0.75 4.63 4.21 1bjcA12 ASP 23 HB2 -0.76 0.12 0.14 -0.04 2.71 2.17 1bjcA12 ASP 23 HB3 -0.44 -0.08 0.15 -0.04 2.70 2.29 1bjcA12 VAL 24 H -0.22 0.20 -0.50 -0.55 8.24 7.16 1bjcA12 VAL 24 HA -0.23 0.11 0.83 -0.75 4.13 4.08 1bjcA12 VAL 24 HB -0.15 -0.00 -0.04 -0.04 2.12 1.89 1bjcA12 VAL 24 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.71 1bjcA12 VAL 24 HG23 -0.68 -0.06 -0.29 -0.04 0.95 -0.13 1bjcA12 GLY 25 H -0.11 0.63 0.12 -0.55 8.43 8.52 1bjcA12 GLY 25 HA2 -0.06 -0.06 0.52 -0.51 4.01 3.90 1bjcA12 GLY 25 HA3 -0.05 0.01 0.34 -0.51 4.01 3.81 1bjcA12 SER 26 H -0.05 -0.12 0.15 -0.55 8.46 7.88 1bjcA12 SER 26 HA -0.03 0.13 0.60 -0.75 4.49 4.43 1bjcA12 SER 26 HB2 -0.06 0.18 -0.25 -0.04 3.95 3.78 1bjcA12 SER 26 HB3 -0.06 0.05 0.01 -0.04 3.93 3.89 1bjcA12 ASN 27 H -0.04 0.02 0.11 -0.55 8.53 8.07 1bjcA12 ASN 27 HA -0.02 0.18 0.68 -0.75 4.76 4.84 1bjcA12 ASN 27 HB2 -0.03 0.03 -0.14 -0.04 2.88 2.70 1bjcA12 ASN 27 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 1bjcA12 ASN 27 HD21 -0.02 0.08 0.09 -0.04 7.03 7.13 1bjcA12 ASN 27 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.71 1bjcA12 LYS 28 H -0.03 0.07 -0.11 -0.55 8.42 7.80 1bjcA12 LYS 28 HA -0.03 0.16 0.31 -0.75 4.32 4.01 1bjcA12 LYS 28 HB2 -0.02 0.03 0.06 -0.04 1.87 1.89 1bjcA12 LYS 28 HB3 -0.03 0.07 0.07 -0.04 1.79 1.86 1bjcA12 LYS 28 HG2 -0.04 -0.32 0.10 -0.04 1.46 1.16 1bjcA12 LYS 28 HG3 -0.04 0.12 0.09 -0.04 1.46 1.59 1bjcA12 LYS 28 HD2 -0.06 0.26 0.01 -0.04 1.69 1.86 1bjcA12 LYS 28 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 1bjcA12 LYS 28 HE2 -0.05 0.12 -0.17 -0.04 2.99 2.85 1bjcA12 LYS 28 HE3 -0.05 -0.48 -0.16 -0.04 2.99 2.26