============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -8.695 10.628 8.237 -99.200 -91.000 PHE 3 1.000 -2.812 12.081 -2.416 -99.200 -91.000 PHE 12 1.000 -2.885 6.314 4.950 -99.200 -91.000 HIS 17 0.900 4.425 10.350 7.358 -99.200 -91.000 HIS 21 0.900 -2.241 2.748 2.523 -99.200 -91.000 HIS 25 0.900 -3.337 -2.223 -0.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA9 TYR 1 H -0.08 0.00 -0.07 -0.55 8.29 7.58 1rikA9 TYR 1 HA 0.06 -0.16 -0.15 -0.75 4.56 3.56 1rikA9 TYR 1 HB2 0.01 0.00 0.06 -0.04 3.06 3.09 1rikA9 TYR 1 HB3 0.02 0.05 -0.01 -0.04 2.98 2.99 1rikA9 TYR 1 HD2 -0.03 -0.04 -0.22 -0.04 7.15 6.81 1rikA9 TYR 1 HE2 -0.09 0.01 0.03 -0.04 6.85 6.75 1rikA9 LYS 2 H 0.19 0.33 0.10 -0.55 8.42 8.48 1rikA9 LYS 2 HA 0.02 0.16 0.77 -0.75 4.32 4.52 1rikA9 LYS 2 HB2 -0.08 -0.01 0.07 -0.04 1.87 1.80 1rikA9 LYS 2 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 1rikA9 LYS 2 HG2 0.17 0.03 0.24 -0.04 1.46 1.86 1rikA9 LYS 2 HG3 0.19 -0.02 -0.08 -0.04 1.46 1.51 1rikA9 LYS 2 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1rikA9 LYS 2 HD3 0.08 0.09 0.09 -0.04 1.68 1.90 1rikA9 LYS 2 HE2 0.41 -0.01 -0.47 -0.04 2.99 2.88 1rikA9 LYS 2 HE3 0.42 -0.04 -0.13 -0.04 2.99 3.19 1rikA9 PHE 3 H 0.32 0.20 0.19 -0.55 8.34 8.50 1rikA9 PHE 3 HA 0.08 0.24 0.84 -0.75 4.62 5.03 1rikA9 PHE 3 HB2 0.14 0.01 0.07 -0.04 3.15 3.33 1rikA9 PHE 3 HB3 0.12 -0.01 -0.01 -0.04 3.06 3.12 1rikA9 PHE 3 HD2 0.05 0.00 -0.04 -0.04 7.28 7.25 1rikA9 PHE 3 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 1rikA9 PHE 3 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1rikA9 ALA 4 H 0.43 0.20 0.11 -0.55 8.40 8.60 1rikA9 ALA 4 HA 0.23 0.35 0.79 -0.75 4.34 4.95 1rikA9 ALA 4 HB3 0.11 0.04 -0.07 -0.04 1.41 1.44 1rikA9 CYS 5 H 0.24 0.32 0.16 -0.55 8.50 8.67 1rikA9 CYS 5 HA 0.11 0.05 0.49 -0.75 4.58 4.48 1rikA9 CYS 5 HB2 0.48 -0.05 0.10 -0.04 2.97 3.46 1rikA9 CYS 5 HB3 0.20 0.18 0.16 -0.04 2.97 3.47 1rikA9 PRO 6 HA 0.02 0.14 0.43 -0.51 4.44 4.52 1rikA9 PRO 6 HB2 -0.02 0.04 0.03 -0.04 2.28 2.28 1rikA9 PRO 6 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 1rikA9 PRO 6 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 1rikA9 PRO 6 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1rikA9 PRO 6 HD2 -0.03 -0.01 0.26 -0.04 3.68 3.87 1rikA9 PRO 6 HD3 0.01 0.19 0.26 -0.04 3.65 4.07 1rikA9 GLU 7 H -0.08 -0.06 -0.17 -0.55 8.60 7.74 1rikA9 GLU 7 HA -0.08 0.22 0.83 -0.75 4.29 4.51 1rikA9 GLU 7 HB2 -0.30 -0.02 0.03 -0.04 2.09 1.76 1rikA9 GLU 7 HB3 -0.65 -0.07 0.05 -0.04 1.99 1.28 1rikA9 GLU 7 HG2 -0.09 0.04 0.07 -0.04 2.34 2.32 1rikA9 GLU 7 HG3 -0.17 0.01 0.00 -0.04 2.34 2.15 1rikA9 CYS 8 H 0.01 -0.10 0.01 -0.55 8.50 7.87 1rikA9 CYS 8 HA 0.06 0.29 0.86 -0.75 4.58 5.03 1rikA9 CYS 8 HB2 0.13 0.07 0.09 -0.04 2.97 3.22 1rikA9 CYS 8 HB3 0.29 0.01 -0.03 -0.04 2.97 3.20 1rikA9 PRO 9 HA 0.03 0.22 0.54 -0.51 4.44 4.72 1rikA9 PRO 9 HB2 -0.02 0.01 0.21 -0.04 2.28 2.44 1rikA9 PRO 9 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1rikA9 PRO 9 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1rikA9 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1rikA9 PRO 9 HD2 0.04 0.06 0.08 -0.04 3.68 3.82 1rikA9 PRO 9 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 1rikA9 LYS 10 H 0.11 0.15 -0.50 -0.55 8.42 7.62 1rikA9 LYS 10 HA -0.11 0.19 0.70 -0.75 4.32 4.34 1rikA9 LYS 10 HB2 0.24 -0.07 -0.02 -0.04 1.87 1.99 1rikA9 LYS 10 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1rikA9 LYS 10 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1rikA9 LYS 10 HG3 -0.27 -0.00 -0.06 -0.04 1.46 1.09 1rikA9 LYS 10 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 1rikA9 LYS 10 HD3 -0.19 0.04 0.01 -0.04 1.68 1.50 1rikA9 LYS 10 HE2 -0.04 -0.00 -0.09 -0.04 2.99 2.81 1rikA9 LYS 10 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 1rikA9 ARG 11 H -0.39 0.21 0.16 -0.55 8.46 7.88 1rikA9 ARG 11 HA 0.27 0.25 0.70 -0.75 4.34 4.81 1rikA9 ARG 11 HB2 0.04 -0.10 -0.04 -0.04 1.90 1.77 1rikA9 ARG 11 HB3 -0.04 0.19 -0.02 -0.04 1.80 1.89 1rikA9 ARG 11 HG2 -0.41 -0.04 -0.05 -0.04 1.67 1.13 1rikA9 ARG 11 HG3 -1.28 -0.06 0.06 -0.04 1.67 0.35 1rikA9 ARG 11 HD2 -0.72 -0.03 -0.01 -0.04 3.22 2.41 1rikA9 ARG 11 HD3 -0.46 0.01 -0.04 -0.04 3.22 2.70 1rikA9 PHE 12 H 0.55 0.27 0.12 -0.55 8.34 8.73 1rikA9 PHE 12 HA 0.25 0.23 0.91 -0.75 4.62 5.25 1rikA9 PHE 12 HB2 0.18 0.10 0.02 -0.04 3.15 3.41 1rikA9 PHE 12 HB3 0.17 -0.14 0.09 -0.04 3.06 3.14 1rikA9 PHE 12 HD2 0.16 -0.04 -0.25 -0.04 7.28 7.10 1rikA9 PHE 12 HE2 0.00 0.00 -0.16 -0.04 7.38 7.19 1rikA9 PHE 12 HZ -0.58 0.03 -0.05 -0.04 7.32 6.68 1rikA9 MET 13 H 0.24 0.16 0.20 -0.55 8.47 8.52 1rikA9 MET 13 HA 0.13 0.08 0.66 -0.75 4.52 4.64 1rikA9 MET 13 HB2 0.08 -0.04 0.13 -0.04 2.15 2.28 1rikA9 MET 13 HB3 0.04 0.04 0.08 -0.04 2.03 2.15 1rikA9 MET 13 HG2 -0.06 0.04 0.03 -0.04 2.63 2.60 1rikA9 MET 13 HG3 -0.06 0.11 -0.02 -0.04 2.56 2.54 1rikA9 MET 13 HE3 -0.09 0.01 0.01 -0.04 2.10 2.00 1rikA9 ARG 14 H 0.23 -0.02 0.02 -0.55 8.46 8.13 1rikA9 ARG 14 HA 0.06 0.29 0.82 -0.75 4.34 4.76 1rikA9 ARG 14 HB2 0.06 0.00 0.10 -0.04 1.90 2.02 1rikA9 ARG 14 HB3 -0.17 -0.27 0.10 -0.04 1.80 1.42 1rikA9 ARG 14 HG2 -0.45 0.05 0.04 -0.04 1.67 1.27 1rikA9 ARG 14 HG3 -0.12 0.07 0.07 -0.04 1.67 1.65 1rikA9 ARG 14 HD2 -0.00 0.11 -0.06 -0.04 3.22 3.23 1rikA9 ARG 14 HD3 0.05 -0.09 -0.48 -0.04 3.22 2.67 1rikA9 SER 15 H -0.00 0.15 0.19 -0.55 8.46 8.25 1rikA9 SER 15 HA -0.13 0.23 0.72 -0.75 4.49 4.56 1rikA9 SER 15 HB2 0.04 0.11 0.05 -0.04 3.95 4.11 1rikA9 SER 15 HB3 0.04 0.01 0.15 -0.04 3.93 4.08 1rikA9 ASP 16 H -0.08 0.05 0.13 -0.55 8.40 7.96 1rikA9 ASP 16 HA -0.07 0.20 0.50 -0.75 4.63 4.51 1rikA9 ASP 16 HB2 -0.07 0.00 0.15 -0.04 2.71 2.75 1rikA9 ASP 16 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 1rikA9 HIS 17 H -0.04 0.00 -0.12 -0.55 8.41 7.70 1rikA9 HIS 17 HA -0.01 0.16 0.36 -0.75 4.63 4.39 1rikA9 HIS 17 HB2 0.07 -0.14 0.03 -0.04 3.26 3.19 1rikA9 HIS 17 HB3 0.11 0.10 -0.05 -0.04 3.20 3.31 1rikA9 HIS 17 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 1rikA9 HIS 17 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 1rikA9 LEU 18 H -0.02 0.08 -0.55 -0.55 8.37 7.33 1rikA9 LEU 18 HA -1.27 0.05 0.30 -0.75 4.35 2.68 1rikA9 LEU 18 HB2 -0.06 0.12 0.04 -0.04 1.64 1.70 1rikA9 LEU 18 HB3 -0.27 0.12 0.02 -0.04 1.64 1.47 1rikA9 LEU 18 HG -1.00 -0.05 -0.12 -0.04 1.64 0.43 1rikA9 LEU 18 HD13 0.38 -0.02 -0.13 -0.04 0.93 1.12 1rikA9 LEU 18 HD23 -0.23 0.01 -0.28 -0.04 0.89 0.35 1rikA9 THR 19 H -0.21 0.34 -0.35 -0.55 8.28 7.50 1rikA9 THR 19 HA -0.29 0.01 0.36 -0.75 4.39 3.72 1rikA9 THR 19 HB -0.13 0.10 0.12 -0.04 4.32 4.37 1rikA9 THR 19 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.01 1rikA9 LEU 20 H -0.10 0.31 -0.47 -0.55 8.37 7.56 1rikA9 LEU 20 HA -0.06 0.03 0.36 -0.75 4.35 3.93 1rikA9 LEU 20 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 1rikA9 LEU 20 HB3 -0.01 0.17 0.13 -0.04 1.64 1.88 1rikA9 LEU 20 HG -0.02 -0.01 0.07 -0.04 1.64 1.65 1rikA9 LEU 20 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.87 1rikA9 LEU 20 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 1rikA9 HIS 21 H -0.12 0.35 -0.33 -0.55 8.41 7.77 1rikA9 HIS 21 HA -0.03 0.04 0.44 -0.75 4.63 4.33 1rikA9 HIS 21 HB2 0.12 -0.04 0.07 -0.04 3.26 3.37 1rikA9 HIS 21 HB3 -0.43 0.09 0.19 -0.04 3.20 3.00 1rikA9 HIS 21 HD2 -0.04 -0.06 -0.59 -0.04 6.97 6.23 1rikA9 HIS 21 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.76 1rikA9 ILE 22 H -0.75 0.39 -0.08 -0.55 8.25 7.26 1rikA9 ILE 22 HA -0.22 -0.03 0.35 -0.75 4.18 3.53 1rikA9 ILE 22 HB -0.24 0.16 0.07 -0.04 1.89 1.83 1rikA9 ILE 22 HG12 -0.48 -0.09 0.05 -0.04 1.49 0.93 1rikA9 ILE 22 HG13 -1.41 0.09 0.10 -0.04 1.21 -0.05 1rikA9 ILE 22 HG23 0.01 -0.03 0.10 -0.04 0.93 0.97 1rikA9 ILE 22 HD13 -0.29 -0.01 -0.11 -0.04 0.88 0.43 1rikA9 LEU 23 H -0.11 0.32 -0.96 -0.55 8.37 7.07 1rikA9 LEU 23 HA -0.04 -0.01 0.35 -0.75 4.35 3.90 1rikA9 LEU 23 HB2 -0.04 0.22 0.13 -0.04 1.64 1.92 1rikA9 LEU 23 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.53 1rikA9 LEU 23 HG -0.06 0.09 0.08 -0.04 1.64 1.70 1rikA9 LEU 23 HD13 -0.03 0.01 0.07 -0.04 0.93 0.93 1rikA9 LEU 23 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.79 1rikA9 LEU 24 H -0.06 0.54 -0.17 -0.55 8.37 8.13 1rikA9 LEU 24 HA -0.05 0.02 0.35 -0.75 4.35 3.92 1rikA9 LEU 24 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1rikA9 LEU 24 HB3 -0.06 -0.02 0.10 -0.04 1.64 1.62 1rikA9 LEU 24 HG -0.16 0.11 0.15 -0.04 1.64 1.69 1rikA9 LEU 24 HD13 -0.68 -0.01 -0.10 -0.04 0.93 0.09 1rikA9 LEU 24 HD23 0.05 -0.06 0.03 -0.04 0.89 0.87 1rikA9 HIS 25 H -0.18 0.18 -0.24 -0.55 8.41 7.62 1rikA9 HIS 25 HA 0.02 0.03 0.40 -0.75 4.63 4.32 1rikA9 HIS 25 HB2 -0.03 0.15 0.15 -0.04 3.26 3.50 1rikA9 HIS 25 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.15 1rikA9 HIS 25 HD2 -0.05 -0.04 0.11 -0.04 6.97 6.95 1rikA9 HIS 25 HE1 0.08 0.02 -0.07 -0.04 7.75 7.74 1rikA9 GLU 26 H 0.05 0.25 -0.18 -0.55 8.60 8.17 1rikA9 GLU 26 HA 0.03 -0.03 0.36 -0.75 4.29 3.89 1rikA9 GLU 26 HB2 -0.00 0.07 0.18 -0.04 2.09 2.29 1rikA9 GLU 26 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.89 1rikA9 GLU 26 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1rikA9 GLU 26 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1rikA9 ASN 27 H 0.00 0.31 -0.27 -0.55 8.53 8.03 1rikA9 ASN 27 HA 0.00 0.02 0.59 -0.75 4.76 4.62 1rikA9 ASN 27 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 1rikA9 ASN 27 HB3 -0.01 0.02 -0.08 -0.04 2.79 2.69 1rikA9 ASN 27 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1rikA9 ASN 27 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 1rikA9 LYS 28 H 0.01 0.09 0.13 -0.55 8.42 8.10 1rikA9 LYS 28 HA 0.02 0.16 0.81 -0.75 4.32 4.56 1rikA9 LYS 28 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 1rikA9 LYS 28 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 1rikA9 LYS 28 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1rikA9 LYS 28 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1rikA9 LYS 28 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1rikA9 LYS 28 HD3 0.01 0.07 -0.16 -0.04 1.68 1.57 1rikA9 LYS 28 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1rikA9 LYS 28 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1rikA9 LYS 29 H 0.01 0.23 0.06 -0.55 8.42 8.17 1rikA9 LYS 29 HA 0.00 0.18 0.52 -0.75 4.32 4.27 1rikA9 LYS 29 HB2 -0.00 0.08 -0.03 -0.04 1.87 1.88 1rikA9 LYS 29 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 1rikA9 LYS 29 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1rikA9 LYS 29 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1rikA9 LYS 29 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1rikA9 LYS 29 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1rikA9 LYS 29 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1rikA9 LYS 29 HE3 0.01 0.01 0.02 -0.04 2.99 2.98