============================================================================= 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 -18.547 8.716 -4.077 -99.200 -91.000 HIS 6 0.900 -21.231 -0.950 -6.499 -99.200 -91.000 TYR 10 0.840 -9.754 4.763 -15.136 -99.200 -91.000 HIS 13 0.900 -7.189 -4.099 -9.004 -99.200 -91.000 HIS 14 0.900 -4.177 -1.653 -4.672 -99.200 -91.000 PHE 16 1.000 -2.206 4.461 -6.194 -99.200 -91.000 PHE 19 1.000 3.687 5.426 -13.112 -99.200 -91.000 PHE 20 1.000 6.797 5.010 -6.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA4 ASP 1 HA -0.05 -0.02 0.11 -0.75 4.63 3.92 1bjcA4 ASP 1 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 1bjcA4 ASP 1 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 1bjcA4 ALA 2 H -0.18 0.11 0.01 -0.55 8.40 7.80 1bjcA4 ALA 2 HA -0.22 0.12 0.67 -0.75 4.34 4.15 1bjcA4 ALA 2 HB3 -0.27 -0.00 0.04 -0.04 1.41 1.14 1bjcA4 GLU 3 H -0.24 0.26 0.11 -0.55 8.60 8.19 1bjcA4 GLU 3 HA -0.31 0.06 0.39 -0.75 4.29 3.67 1bjcA4 GLU 3 HB2 -0.12 -0.00 0.17 -0.04 2.09 2.09 1bjcA4 GLU 3 HB3 -0.10 -0.02 0.00 -0.04 1.99 1.83 1bjcA4 GLU 3 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 1bjcA4 GLU 3 HG3 -0.07 0.00 -0.01 -0.04 2.34 2.22 1bjcA4 PHE 4 H -0.22 0.21 0.17 -0.55 8.34 7.94 1bjcA4 PHE 4 HA -0.04 0.06 0.49 -0.75 4.62 4.39 1bjcA4 PHE 4 HB2 -0.04 0.02 0.22 -0.04 3.15 3.31 1bjcA4 PHE 4 HB3 -0.03 -0.01 0.18 -0.04 3.06 3.16 1bjcA4 PHE 4 HD2 -0.01 -0.06 0.05 -0.04 7.28 7.22 1bjcA4 PHE 4 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.30 1bjcA4 PHE 4 HZ -0.01 -0.06 0.04 -0.04 7.32 7.25 1bjcA4 ARG 5 H -0.10 0.63 -0.51 -0.55 8.46 7.93 1bjcA4 ARG 5 HA -0.38 0.23 0.68 -0.75 4.34 4.12 1bjcA4 ARG 5 HB2 -0.06 0.07 0.15 -0.04 1.90 2.02 1bjcA4 ARG 5 HB3 -0.07 0.03 -0.04 -0.04 1.80 1.67 1bjcA4 ARG 5 HG2 -0.08 0.17 -0.06 -0.04 1.67 1.66 1bjcA4 ARG 5 HG3 -0.03 -0.30 0.06 -0.04 1.67 1.36 1bjcA4 ARG 5 HD2 -0.01 0.07 0.04 -0.04 3.22 3.28 1bjcA4 ARG 5 HD3 -0.03 0.02 0.01 -0.04 3.22 3.17 1bjcA4 HIS 6 H -0.23 0.28 -0.56 -0.55 8.41 7.36 1bjcA4 HIS 6 HA 0.06 0.03 0.23 -0.75 4.63 4.21 1bjcA4 HIS 6 HB2 0.03 0.14 0.05 -0.04 3.26 3.45 1bjcA4 HIS 6 HB3 0.04 -0.00 0.11 -0.04 3.20 3.30 1bjcA4 HIS 6 HD2 0.03 0.07 -0.18 -0.04 6.97 6.85 1bjcA4 HIS 6 HE1 0.04 0.02 -0.01 -0.04 7.75 7.75 1bjcA4 ASP 7 H 0.02 -0.05 -0.59 -0.55 8.40 7.23 1bjcA4 ASP 7 HA 0.03 0.04 0.22 -0.75 4.63 4.16 1bjcA4 ASP 7 HB2 0.08 -0.07 -0.14 -0.04 2.71 2.54 1bjcA4 ASP 7 HB3 0.09 0.24 0.17 -0.04 2.70 3.16 1bjcA4 SER 8 H 0.03 0.13 -0.17 -0.55 8.46 7.91 1bjcA4 SER 8 HA 0.05 0.15 0.52 -0.75 4.49 4.46 1bjcA4 SER 8 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 1bjcA4 SER 8 HB3 0.04 -0.02 0.19 -0.04 3.93 4.10 1bjcA4 GLY 9 H 0.06 0.36 -0.21 -0.55 8.43 8.10 1bjcA4 GLY 9 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1bjcA4 GLY 9 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 1bjcA4 TYR 10 H 0.10 0.26 0.22 -0.55 8.29 8.32 1bjcA4 TYR 10 HA 0.00 0.12 0.44 -0.75 4.56 4.37 1bjcA4 TYR 10 HB2 -0.00 0.05 -0.40 -0.04 3.06 2.67 1bjcA4 TYR 10 HB3 0.01 -0.07 -0.08 -0.04 2.98 2.80 1bjcA4 TYR 10 HD2 0.01 0.07 0.03 -0.04 7.15 7.21 1bjcA4 TYR 10 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1bjcA4 GLU 11 H -0.20 0.19 -0.01 -0.55 8.60 8.03 1bjcA4 GLU 11 HA 0.10 -0.01 0.53 -0.75 4.29 4.17 1bjcA4 GLU 11 HB2 -0.01 0.24 0.00 -0.04 2.09 2.29 1bjcA4 GLU 11 HB3 -0.11 0.01 0.05 -0.04 1.99 1.90 1bjcA4 GLU 11 HG2 0.15 -0.19 -0.17 -0.04 2.34 2.09 1bjcA4 GLU 11 HG3 0.15 0.06 0.09 -0.04 2.34 2.59 1bjcA4 VAL 12 H 0.15 0.19 0.14 -0.55 8.24 8.17 1bjcA4 VAL 12 HA 0.14 0.18 0.52 -0.75 4.13 4.21 1bjcA4 VAL 12 HB 0.13 -0.01 0.16 -0.04 2.12 2.35 1bjcA4 VAL 12 HG13 0.14 -0.03 0.02 -0.04 0.97 1.06 1bjcA4 VAL 12 HG23 0.20 0.03 0.04 -0.04 0.95 1.17 1bjcA4 HIS 13 H 0.07 0.06 -0.12 -0.55 8.41 7.87 1bjcA4 HIS 13 HA -0.20 0.06 0.25 -0.75 4.63 4.00 1bjcA4 HIS 13 HB2 -0.14 0.08 -0.33 -0.04 3.26 2.83 1bjcA4 HIS 13 HB3 -0.26 0.03 0.05 -0.04 3.20 2.98 1bjcA4 HIS 13 HD2 -0.19 -0.00 0.04 -0.04 6.97 6.76 1bjcA4 HIS 13 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1bjcA4 HIS 14 H -0.17 -0.04 -0.69 -0.55 8.41 6.97 1bjcA4 HIS 14 HA -1.38 0.00 0.26 -0.75 4.63 2.76 1bjcA4 HIS 14 HB2 -0.13 -0.01 0.19 -0.04 3.26 3.27 1bjcA4 HIS 14 HB3 -0.06 0.00 0.02 -0.04 3.20 3.12 1bjcA4 HIS 14 HD2 -0.15 -0.05 -0.20 -0.04 6.97 6.52 1bjcA4 HIS 14 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 1bjcA4 GLN 15 H -0.47 0.49 -0.29 -0.55 8.47 7.65 1bjcA4 GLN 15 HA -0.14 0.11 0.48 -0.75 4.36 4.05 1bjcA4 GLN 15 HB2 -0.03 -0.05 0.17 -0.04 2.15 2.19 1bjcA4 GLN 15 HB3 -0.12 0.14 0.07 -0.04 2.02 2.07 1bjcA4 GLN 15 HG2 -0.02 0.06 0.03 -0.04 2.40 2.43 1bjcA4 GLN 15 HG3 -0.16 -0.01 0.04 -0.04 2.39 2.21 1bjcA4 GLN 15 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 1bjcA4 GLN 15 HE22 0.33 0.01 -0.03 -0.04 7.69 7.96 1bjcA4 PHE 16 H -1.03 0.16 -0.98 -0.55 8.34 5.93 1bjcA4 PHE 16 HA 0.05 0.08 0.34 -0.75 4.62 4.34 1bjcA4 PHE 16 HB2 0.17 0.06 -0.05 -0.04 3.15 3.28 1bjcA4 PHE 16 HB3 0.05 0.05 0.04 -0.04 3.06 3.16 1bjcA4 PHE 16 HD2 0.04 0.05 -0.01 -0.04 7.28 7.33 1bjcA4 PHE 16 HE2 0.06 0.04 0.02 -0.04 7.38 7.45 1bjcA4 PHE 16 HZ 0.07 -0.01 0.02 -0.04 7.32 7.36 1bjcA4 LEU 17 H 0.20 0.27 -0.19 -0.55 8.37 8.11 1bjcA4 LEU 17 HA 0.38 0.11 0.42 -0.75 4.35 4.52 1bjcA4 LEU 17 HB2 0.15 0.02 0.08 -0.04 1.64 1.85 1bjcA4 LEU 17 HB3 0.15 0.04 0.04 -0.04 1.64 1.84 1bjcA4 LEU 17 HG 0.26 -0.03 0.01 -0.04 1.64 1.85 1bjcA4 LEU 17 HD13 0.22 -0.01 0.13 -0.04 0.93 1.23 1bjcA4 LEU 17 HD23 0.10 0.01 0.02 -0.04 0.89 0.99 1bjcA4 VAL 18 H 0.12 0.13 -0.30 -0.55 8.24 7.64 1bjcA4 VAL 18 HA 0.09 0.07 0.51 -0.75 4.13 4.05 1bjcA4 VAL 18 HB 0.06 0.15 0.19 -0.04 2.12 2.48 1bjcA4 VAL 18 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 1bjcA4 VAL 18 HG23 0.04 -0.00 0.05 -0.04 0.95 1.00 1bjcA4 PHE 19 H 0.22 0.57 -0.08 -0.55 8.34 8.49 1bjcA4 PHE 19 HA -0.02 0.01 0.31 -0.75 4.62 4.17 1bjcA4 PHE 19 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.18 1bjcA4 PHE 19 HB3 -0.14 0.15 0.07 -0.04 3.06 3.11 1bjcA4 PHE 19 HD2 -0.19 0.01 -0.11 -0.04 7.28 6.95 1bjcA4 PHE 19 HE2 -0.07 -0.00 -0.02 -0.04 7.38 7.25 1bjcA4 PHE 19 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 1bjcA4 PHE 20 H 0.27 0.22 -0.70 -0.55 8.34 7.58 1bjcA4 PHE 20 HA 0.11 0.08 0.45 -0.75 4.62 4.50 1bjcA4 PHE 20 HB2 0.12 0.11 0.18 -0.04 3.15 3.52 1bjcA4 PHE 20 HB3 0.08 -0.02 -0.05 -0.04 3.06 3.03 1bjcA4 PHE 20 HD2 0.12 0.02 -0.05 -0.04 7.28 7.33 1bjcA4 PHE 20 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 1bjcA4 PHE 20 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.28 1bjcA4 ALA 21 H 0.20 0.50 0.02 -0.55 8.40 8.58 1bjcA4 ALA 21 HA 0.08 0.02 0.42 -0.75 4.34 4.11 1bjcA4 ALA 21 HB3 0.06 0.03 0.19 -0.04 1.41 1.66 1bjcA4 GLU 22 H -0.01 0.57 -0.28 -0.55 8.60 8.33 1bjcA4 GLU 22 HA -0.04 -0.03 0.34 -0.75 4.29 3.81 1bjcA4 GLU 22 HB2 -0.21 0.20 0.01 -0.04 2.09 2.05 1bjcA4 GLU 22 HB3 -0.15 -0.03 -0.00 -0.04 1.99 1.77 1bjcA4 GLU 22 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.16 1bjcA4 GLU 22 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 1bjcA4 ASP 23 H 0.01 0.58 -0.59 -0.55 8.40 7.85 1bjcA4 ASP 23 HA -0.00 0.07 0.66 -0.75 4.63 4.61 1bjcA4 ASP 23 HB2 -0.07 -0.02 -0.22 -0.04 2.71 2.36 1bjcA4 ASP 23 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1bjcA4 VAL 24 H 0.04 0.29 0.10 -0.55 8.24 8.12 1bjcA4 VAL 24 HA 0.06 0.11 0.74 -0.75 4.13 4.29 1bjcA4 VAL 24 HB 0.11 -0.01 -0.32 -0.04 2.12 1.87 1bjcA4 VAL 24 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1bjcA4 VAL 24 HG23 0.23 -0.02 -0.22 -0.04 0.95 0.90 1bjcA4 GLY 25 H 0.03 0.39 0.29 -0.55 8.43 8.59 1bjcA4 GLY 25 HA2 0.02 0.07 0.38 -0.51 4.01 3.97 1bjcA4 GLY 25 HA3 0.02 -0.08 0.51 -0.51 4.01 3.95 1bjcA4 SER 26 H 0.01 -0.13 0.24 -0.55 8.46 8.04 1bjcA4 SER 26 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1bjcA4 SER 26 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 1bjcA4 SER 26 HB3 0.01 0.14 -0.04 -0.04 3.93 4.01 1bjcA4 ASN 27 H 0.01 -0.04 0.21 -0.55 8.53 8.17 1bjcA4 ASN 27 HA 0.00 0.16 0.66 -0.75 4.76 4.83 1bjcA4 ASN 27 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 1bjcA4 ASN 27 HB3 0.00 -0.05 0.11 -0.04 2.79 2.81 1bjcA4 ASN 27 HD21 0.00 0.25 -0.32 -0.04 7.03 6.92 1bjcA4 ASN 27 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 1bjcA4 LYS 28 H 0.01 -0.22 0.04 -0.55 8.42 7.70 1bjcA4 LYS 28 HA 0.01 0.07 0.15 -0.75 4.32 3.80 1bjcA4 LYS 28 HB2 0.00 0.23 -0.12 -0.04 1.87 1.95 1bjcA4 LYS 28 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1bjcA4 LYS 28 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 1bjcA4 LYS 28 HG3 0.01 0.10 -0.01 -0.04 1.46 1.52 1bjcA4 LYS 28 HD2 0.01 -0.30 -0.29 -0.04 1.69 1.07 1bjcA4 LYS 28 HD3 0.00 0.13 -0.79 -0.04 1.68 0.99 1bjcA4 LYS 28 HE2 0.01 0.03 -0.11 -0.04 2.99 2.87 1bjcA4 LYS 28 HE3 0.01 -0.05 -0.34 -0.04 2.99 2.56