============================================================================= 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 -11.829 11.375 6.559 -99.200 -91.000 PHE 3 1.000 -2.679 12.371 -2.152 -99.200 -91.000 PHE 12 1.000 -2.873 6.332 4.958 -99.200 -91.000 HIS 17 0.900 4.637 9.628 7.636 -99.200 -91.000 HIS 21 0.900 -2.247 2.698 2.583 -99.200 -91.000 HIS 25 0.900 -3.412 -2.268 -0.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA16 TYR 1 H -0.05 0.00 0.01 -0.55 8.29 7.71 1rikA16 TYR 1 HA 0.03 -0.17 0.09 -0.75 4.56 3.75 1rikA16 TYR 1 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1rikA16 TYR 1 HB3 0.02 0.05 -0.09 -0.04 2.98 2.93 1rikA16 TYR 1 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.07 1rikA16 TYR 1 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.78 1rikA16 LYS 2 H 0.14 0.02 -0.08 -0.55 8.42 7.94 1rikA16 LYS 2 HA -0.00 0.17 0.79 -0.75 4.32 4.52 1rikA16 LYS 2 HB2 0.15 0.07 0.29 -0.04 1.87 2.33 1rikA16 LYS 2 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 1rikA16 LYS 2 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 1rikA16 LYS 2 HG3 0.05 -0.00 0.12 -0.04 1.46 1.59 1rikA16 LYS 2 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1rikA16 LYS 2 HD3 -0.05 0.02 0.05 -0.04 1.68 1.65 1rikA16 LYS 2 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1rikA16 LYS 2 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1rikA16 PHE 3 H 0.31 0.26 0.24 -0.55 8.34 8.59 1rikA16 PHE 3 HA 0.09 0.25 0.87 -0.75 4.62 5.08 1rikA16 PHE 3 HB2 0.14 0.07 0.09 -0.04 3.15 3.41 1rikA16 PHE 3 HB3 0.11 -0.01 0.04 -0.04 3.06 3.17 1rikA16 PHE 3 HD2 0.05 0.02 -0.06 -0.04 7.28 7.24 1rikA16 PHE 3 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.32 1rikA16 PHE 3 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1rikA16 ALA 4 H 0.41 0.22 0.15 -0.55 8.40 8.63 1rikA16 ALA 4 HA 0.26 0.38 0.82 -0.75 4.34 5.05 1rikA16 ALA 4 HB3 0.11 0.03 -0.09 -0.04 1.41 1.42 1rikA16 CYS 5 H 0.24 0.37 0.22 -0.55 8.50 8.79 1rikA16 CYS 5 HA 0.10 0.08 0.58 -0.75 4.58 4.60 1rikA16 CYS 5 HB2 0.50 -0.03 0.11 -0.04 2.97 3.51 1rikA16 CYS 5 HB3 0.22 0.16 0.19 -0.04 2.97 3.50 1rikA16 PRO 6 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1rikA16 PRO 6 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1rikA16 PRO 6 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1rikA16 PRO 6 HG2 -0.08 0.01 0.07 -0.04 2.03 1.99 1rikA16 PRO 6 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 1rikA16 PRO 6 HD2 -0.04 -0.00 0.27 -0.04 3.68 3.87 1rikA16 PRO 6 HD3 0.01 0.21 0.28 -0.04 3.65 4.11 1rikA16 GLU 7 H -0.09 -0.06 -0.20 -0.55 8.60 7.71 1rikA16 GLU 7 HA -0.08 0.21 0.81 -0.75 4.29 4.48 1rikA16 GLU 7 HB2 -0.32 -0.01 0.02 -0.04 2.09 1.75 1rikA16 GLU 7 HB3 -0.77 -0.09 0.08 -0.04 1.99 1.18 1rikA16 GLU 7 HG2 -0.30 -0.01 -0.02 -0.04 2.34 1.97 1rikA16 GLU 7 HG3 -0.11 0.01 -0.16 -0.04 2.34 2.04 1rikA16 CYS 8 H 0.02 -0.10 0.02 -0.55 8.50 7.89 1rikA16 CYS 8 HA 0.08 0.29 0.86 -0.75 4.58 5.05 1rikA16 CYS 8 HB2 0.15 0.07 0.08 -0.04 2.97 3.23 1rikA16 CYS 8 HB3 0.33 0.01 -0.04 -0.04 2.97 3.23 1rikA16 PRO 9 HA 0.05 0.21 0.54 -0.51 4.44 4.73 1rikA16 PRO 9 HB2 0.00 0.01 0.22 -0.04 2.28 2.46 1rikA16 PRO 9 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1rikA16 PRO 9 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1rikA16 PRO 9 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1rikA16 PRO 9 HD2 0.07 0.06 0.08 -0.04 3.68 3.85 1rikA16 PRO 9 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 1rikA16 LYS 10 H 0.16 0.19 -0.45 -0.55 8.42 7.75 1rikA16 LYS 10 HA -0.00 0.19 0.78 -0.75 4.32 4.53 1rikA16 LYS 10 HB2 0.32 -0.06 -0.02 -0.04 1.87 2.07 1rikA16 LYS 10 HB3 0.07 0.02 0.00 -0.04 1.79 1.84 1rikA16 LYS 10 HG2 0.04 -0.07 -0.19 -0.04 1.46 1.21 1rikA16 LYS 10 HG3 -0.21 0.00 -0.06 -0.04 1.46 1.14 1rikA16 LYS 10 HD2 -0.10 0.05 -0.02 -0.04 1.69 1.59 1rikA16 LYS 10 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 1rikA16 LYS 10 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 1rikA16 LYS 10 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.71 1rikA16 ARG 11 H -0.18 0.22 0.18 -0.55 8.46 8.13 1rikA16 ARG 11 HA 0.34 0.31 0.83 -0.75 4.34 5.06 1rikA16 ARG 11 HB2 0.26 -0.05 0.07 -0.04 1.90 2.14 1rikA16 ARG 11 HB3 0.30 -0.05 0.05 -0.04 1.80 2.05 1rikA16 ARG 11 HG2 0.06 0.01 -0.10 -0.04 1.67 1.60 1rikA16 ARG 11 HG3 0.11 0.16 -0.49 -0.04 1.67 1.41 1rikA16 ARG 11 HD2 0.04 -0.09 -0.06 -0.04 3.22 3.07 1rikA16 ARG 11 HD3 -0.15 -0.03 -0.05 -0.04 3.22 2.94 1rikA16 PHE 12 H 0.50 0.29 0.14 -0.55 8.34 8.72 1rikA16 PHE 12 HA 0.10 0.19 0.88 -0.75 4.62 5.03 1rikA16 PHE 12 HB2 0.15 0.12 0.03 -0.04 3.15 3.41 1rikA16 PHE 12 HB3 0.12 -0.13 0.06 -0.04 3.06 3.08 1rikA16 PHE 12 HD2 0.14 -0.05 -0.29 -0.04 7.28 7.03 1rikA16 PHE 12 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.18 1rikA16 PHE 12 HZ -0.54 0.03 -0.06 -0.04 7.32 6.70 1rikA16 MET 13 H 0.17 0.19 0.18 -0.55 8.47 8.46 1rikA16 MET 13 HA 0.12 0.09 0.57 -0.75 4.52 4.54 1rikA16 MET 13 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 1rikA16 MET 13 HB3 0.05 0.06 0.10 -0.04 2.03 2.19 1rikA16 MET 13 HG2 0.02 -0.02 0.09 -0.04 2.63 2.68 1rikA16 MET 13 HG3 -0.00 0.06 0.04 -0.04 2.56 2.61 1rikA16 MET 13 HE3 -0.05 -0.03 -0.15 -0.04 2.10 1.83 1rikA16 ARG 14 H 0.21 -0.02 -0.08 -0.55 8.46 8.02 1rikA16 ARG 14 HA 0.08 0.26 0.80 -0.75 4.34 4.72 1rikA16 ARG 14 HB2 0.08 -0.04 0.05 -0.04 1.90 1.96 1rikA16 ARG 14 HB3 -0.07 -0.17 0.10 -0.04 1.80 1.63 1rikA16 ARG 14 HG2 -0.08 0.09 0.02 -0.04 1.67 1.65 1rikA16 ARG 14 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 1rikA16 ARG 14 HD2 -0.12 0.09 0.00 -0.04 3.22 3.15 1rikA16 ARG 14 HD3 -0.20 -0.04 0.02 -0.04 3.22 2.96 1rikA16 SER 15 H 0.03 0.15 0.17 -0.55 8.46 8.27 1rikA16 SER 15 HA -0.25 0.23 0.70 -0.75 4.49 4.42 1rikA16 SER 15 HB2 -0.25 0.10 0.06 -0.04 3.95 3.82 1rikA16 SER 15 HB3 0.05 0.03 0.12 -0.04 3.93 4.10 1rikA16 ASP 16 H -0.04 0.06 0.12 -0.55 8.40 7.99 1rikA16 ASP 16 HA -0.06 0.19 0.47 -0.75 4.63 4.47 1rikA16 ASP 16 HB2 -0.02 0.01 0.15 -0.04 2.71 2.80 1rikA16 ASP 16 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1rikA16 HIS 17 H 0.06 0.03 -0.12 -0.55 8.41 7.84 1rikA16 HIS 17 HA -0.02 0.15 0.34 -0.75 4.63 4.35 1rikA16 HIS 17 HB2 0.06 -0.13 0.03 -0.04 3.26 3.18 1rikA16 HIS 17 HB3 0.10 0.09 -0.08 -0.04 3.20 3.26 1rikA16 HIS 17 HD2 0.00 -0.03 -0.08 -0.04 6.97 6.82 1rikA16 HIS 17 HE1 0.03 0.05 -0.00 -0.04 7.75 7.78 1rikA16 LEU 18 H -0.03 0.06 -0.63 -0.55 8.37 7.23 1rikA16 LEU 18 HA -1.23 0.05 0.29 -0.75 4.35 2.71 1rikA16 LEU 18 HB2 -0.09 0.17 0.06 -0.04 1.64 1.74 1rikA16 LEU 18 HB3 -0.28 0.13 0.04 -0.04 1.64 1.49 1rikA16 LEU 18 HG -1.08 -0.05 -0.12 -0.04 1.64 0.35 1rikA16 LEU 18 HD13 0.36 -0.02 -0.11 -0.04 0.93 1.12 1rikA16 LEU 18 HD23 -0.23 0.01 -0.28 -0.04 0.89 0.35 1rikA16 THR 19 H -0.22 0.40 -0.27 -0.55 8.28 7.64 1rikA16 THR 19 HA -0.29 0.01 0.38 -0.75 4.39 3.73 1rikA16 THR 19 HB -0.13 0.11 0.12 -0.04 4.32 4.37 1rikA16 THR 19 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1rikA16 LEU 20 H -0.12 0.31 -0.48 -0.55 8.37 7.54 1rikA16 LEU 20 HA -0.07 0.04 0.35 -0.75 4.35 3.91 1rikA16 LEU 20 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1rikA16 LEU 20 HB3 -0.06 0.14 0.08 -0.04 1.64 1.76 1rikA16 LEU 20 HG -0.04 0.00 0.07 -0.04 1.64 1.63 1rikA16 LEU 20 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1rikA16 LEU 20 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 1rikA16 HIS 21 H -0.13 0.36 -0.37 -0.55 8.41 7.72 1rikA16 HIS 21 HA -0.04 0.05 0.45 -0.75 4.63 4.34 1rikA16 HIS 21 HB2 0.11 -0.04 0.06 -0.04 3.26 3.35 1rikA16 HIS 21 HB3 -0.42 0.10 0.18 -0.04 3.20 3.02 1rikA16 HIS 21 HD2 -0.02 -0.06 -0.62 -0.04 6.97 6.22 1rikA16 HIS 21 HE1 0.18 -0.06 -0.06 -0.04 7.75 7.78 1rikA16 ILE 22 H -0.73 0.38 -0.07 -0.55 8.25 7.29 1rikA16 ILE 22 HA -0.15 -0.04 0.33 -0.75 4.18 3.57 1rikA16 ILE 22 HB -0.23 0.16 0.07 -0.04 1.89 1.84 1rikA16 ILE 22 HG12 -0.48 -0.10 0.05 -0.04 1.49 0.92 1rikA16 ILE 22 HG13 -1.40 0.09 0.10 -0.04 1.21 -0.04 1rikA16 ILE 22 HG23 0.00 -0.04 0.11 -0.04 0.93 0.96 1rikA16 ILE 22 HD13 -0.29 -0.00 -0.10 -0.04 0.88 0.45 1rikA16 LEU 23 H -0.10 0.27 -1.01 -0.55 8.37 6.99 1rikA16 LEU 23 HA -0.04 0.03 0.27 -0.75 4.35 3.86 1rikA16 LEU 23 HB2 -0.04 0.39 0.11 -0.04 1.64 2.06 1rikA16 LEU 23 HB3 -0.03 -0.03 -0.10 -0.04 1.64 1.44 1rikA16 LEU 23 HG -0.03 -0.04 0.02 -0.04 1.64 1.54 1rikA16 LEU 23 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1rikA16 LEU 23 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1rikA16 LEU 24 H -0.04 0.52 -0.22 -0.55 8.37 8.08 1rikA16 LEU 24 HA -0.04 0.04 0.30 -0.75 4.35 3.89 1rikA16 LEU 24 HB2 -0.12 -0.02 -0.03 -0.04 1.64 1.43 1rikA16 LEU 24 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 1rikA16 LEU 24 HG -0.12 0.09 0.11 -0.04 1.64 1.68 1rikA16 LEU 24 HD13 -0.63 -0.01 -0.12 -0.04 0.93 0.12 1rikA16 LEU 24 HD23 0.06 -0.06 0.02 -0.04 0.89 0.87 1rikA16 HIS 25 H -0.13 0.20 -0.34 -0.55 8.41 7.60 1rikA16 HIS 25 HA 0.02 0.02 0.40 -0.75 4.63 4.32 1rikA16 HIS 25 HB2 -0.03 0.16 0.20 -0.04 3.26 3.55 1rikA16 HIS 25 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 1rikA16 HIS 25 HD2 -0.04 -0.03 0.11 -0.04 6.97 6.97 1rikA16 HIS 25 HE1 0.09 0.02 -0.09 -0.04 7.75 7.73 1rikA16 GLU 26 H 0.08 0.31 -0.08 -0.55 8.60 8.37 1rikA16 GLU 26 HA 0.03 0.09 0.76 -0.75 4.29 4.42 1rikA16 GLU 26 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1rikA16 GLU 26 HB3 0.00 0.04 0.25 -0.04 1.99 2.24 1rikA16 GLU 26 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.27 1rikA16 GLU 26 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1rikA16 ASN 27 H 0.02 0.41 -0.32 -0.55 8.53 8.09 1rikA16 ASN 27 HA -0.00 0.16 0.78 -0.75 4.76 4.94 1rikA16 ASN 27 HB2 -0.01 0.21 0.01 -0.04 2.88 3.06 1rikA16 ASN 27 HB3 -0.00 -0.06 0.16 -0.04 2.79 2.85 1rikA16 ASN 27 HD21 -0.02 0.32 -0.32 -0.04 7.03 6.97 1rikA16 ASN 27 HD22 -0.01 -0.10 -0.10 -0.04 7.74 7.48 1rikA16 LYS 28 H 0.00 0.08 -0.42 -0.55 8.42 7.52 1rikA16 LYS 28 HA 0.00 0.22 0.92 -0.75 4.32 4.71 1rikA16 LYS 28 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 1rikA16 LYS 28 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1rikA16 LYS 28 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1rikA16 LYS 28 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.34 1rikA16 LYS 28 HD2 0.00 0.07 0.09 -0.04 1.69 1.80 1rikA16 LYS 28 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1rikA16 LYS 28 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1rikA16 LYS 28 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1rikA16 LYS 29 H 0.00 0.12 -0.02 -0.55 8.42 7.97 1rikA16 LYS 29 HA -0.00 0.27 0.67 -0.75 4.32 4.50 1rikA16 LYS 29 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 1rikA16 LYS 29 HB3 -0.00 0.06 -0.11 -0.04 1.79 1.69 1rikA16 LYS 29 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1rikA16 LYS 29 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1rikA16 LYS 29 HD2 0.00 0.04 -0.05 -0.04 1.69 1.63 1rikA16 LYS 29 HD3 0.00 -0.08 -0.12 -0.04 1.68 1.44 1rikA16 LYS 29 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1rikA16 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95