============================================================================= 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 -10.676 10.949 6.772 -99.200 -91.000 PHE 3 1.000 -2.455 12.326 -2.141 -99.200 -91.000 PHE 12 1.000 -3.013 6.353 4.989 -99.200 -91.000 HIS 17 0.900 5.103 9.992 7.331 -99.200 -91.000 HIS 21 0.900 -2.298 2.861 2.522 -99.200 -91.000 HIS 25 0.900 -3.214 -2.269 -0.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA19 TYR 1 H -0.19 0.00 0.06 -0.55 8.29 7.62 1rikA19 TYR 1 HA 0.04 -0.19 0.07 -0.75 4.56 3.73 1rikA19 TYR 1 HB2 0.02 0.04 -0.06 -0.04 3.06 3.02 1rikA19 TYR 1 HB3 0.04 -0.00 -0.09 -0.04 2.98 2.89 1rikA19 TYR 1 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 1rikA19 TYR 1 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 1rikA19 LYS 2 H 0.22 0.09 0.00 -0.55 8.42 8.17 1rikA19 LYS 2 HA 0.04 0.17 0.79 -0.75 4.32 4.57 1rikA19 LYS 2 HB2 0.20 -0.02 0.26 -0.04 1.87 2.27 1rikA19 LYS 2 HB3 0.15 -0.00 -0.00 -0.04 1.79 1.89 1rikA19 LYS 2 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 1rikA19 LYS 2 HG3 0.05 0.04 -0.06 -0.04 1.46 1.45 1rikA19 LYS 2 HD2 0.12 0.06 0.16 -0.04 1.69 1.99 1rikA19 LYS 2 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 1rikA19 LYS 2 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1rikA19 LYS 2 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1rikA19 PHE 3 H 0.36 0.33 0.25 -0.55 8.34 8.73 1rikA19 PHE 3 HA 0.08 0.23 0.82 -0.75 4.62 5.00 1rikA19 PHE 3 HB2 0.13 0.06 0.09 -0.04 3.15 3.40 1rikA19 PHE 3 HB3 0.11 -0.02 0.02 -0.04 3.06 3.13 1rikA19 PHE 3 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 1rikA19 PHE 3 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 1rikA19 PHE 3 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1rikA19 ALA 4 H 0.32 0.23 0.15 -0.55 8.40 8.55 1rikA19 ALA 4 HA 0.22 0.23 0.72 -0.75 4.34 4.76 1rikA19 ALA 4 HB3 0.08 0.04 -0.08 -0.04 1.41 1.41 1rikA19 CYS 5 H 0.22 0.35 0.16 -0.55 8.50 8.68 1rikA19 CYS 5 HA 0.16 0.08 0.57 -0.75 4.58 4.64 1rikA19 CYS 5 HB2 0.52 -0.05 0.09 -0.04 2.97 3.49 1rikA19 CYS 5 HB3 0.21 0.21 0.16 -0.04 2.97 3.51 1rikA19 PRO 6 HA 0.02 0.14 0.44 -0.51 4.44 4.54 1rikA19 PRO 6 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 1rikA19 PRO 6 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1rikA19 PRO 6 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1rikA19 PRO 6 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1rikA19 PRO 6 HD2 0.02 -0.01 0.27 -0.04 3.68 3.92 1rikA19 PRO 6 HD3 0.06 0.21 0.29 -0.04 3.65 4.17 1rikA19 GLU 7 H -0.05 -0.06 -0.16 -0.55 8.60 7.79 1rikA19 GLU 7 HA -0.07 0.21 0.81 -0.75 4.29 4.49 1rikA19 GLU 7 HB2 -0.24 -0.02 0.04 -0.04 2.09 1.83 1rikA19 GLU 7 HB3 -0.57 -0.07 0.06 -0.04 1.99 1.37 1rikA19 GLU 7 HG2 -0.19 0.00 -0.08 -0.04 2.34 2.04 1rikA19 GLU 7 HG3 -0.11 0.03 0.05 -0.04 2.34 2.27 1rikA19 CYS 8 H 0.00 -0.11 0.01 -0.55 8.50 7.86 1rikA19 CYS 8 HA 0.03 0.29 0.86 -0.75 4.58 5.00 1rikA19 CYS 8 HB2 0.12 0.07 0.09 -0.04 2.97 3.21 1rikA19 CYS 8 HB3 0.21 0.02 -0.04 -0.04 2.97 3.12 1rikA19 PRO 9 HA 0.01 0.22 0.54 -0.51 4.44 4.70 1rikA19 PRO 9 HB2 -0.04 0.01 0.21 -0.04 2.28 2.43 1rikA19 PRO 9 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1rikA19 PRO 9 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1rikA19 PRO 9 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1rikA19 PRO 9 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 1rikA19 PRO 9 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1rikA19 LYS 10 H 0.08 0.15 -0.50 -0.55 8.42 7.59 1rikA19 LYS 10 HA -0.18 0.19 0.70 -0.75 4.32 4.27 1rikA19 LYS 10 HB2 0.14 -0.06 -0.01 -0.04 1.87 1.91 1rikA19 LYS 10 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.65 1rikA19 LYS 10 HG2 -0.19 -0.01 -0.06 -0.04 1.46 1.16 1rikA19 LYS 10 HG3 -0.20 0.03 -0.03 -0.04 1.46 1.22 1rikA19 LYS 10 HD2 -0.10 0.14 -0.34 -0.04 1.69 1.35 1rikA19 LYS 10 HD3 0.01 -0.13 -0.28 -0.04 1.68 1.24 1rikA19 LYS 10 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1rikA19 LYS 10 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.84 1rikA19 ARG 11 H -0.54 0.20 0.15 -0.55 8.46 7.72 1rikA19 ARG 11 HA 0.16 0.23 0.72 -0.75 4.34 4.69 1rikA19 ARG 11 HB2 -0.43 -0.09 -0.04 -0.04 1.90 1.30 1rikA19 ARG 11 HB3 -0.16 0.18 0.07 -0.04 1.80 1.85 1rikA19 ARG 11 HG2 -0.98 0.04 -0.09 -0.04 1.67 0.59 1rikA19 ARG 11 HG3 -0.38 0.02 -0.48 -0.04 1.67 0.78 1rikA19 ARG 11 HD2 -0.51 -0.08 0.14 -0.04 3.22 2.73 1rikA19 ARG 11 HD3 -0.87 -0.04 0.07 -0.04 3.22 2.34 1rikA19 PHE 12 H 0.48 0.34 0.12 -0.55 8.34 8.72 1rikA19 PHE 12 HA 0.12 0.21 0.90 -0.75 4.62 5.09 1rikA19 PHE 12 HB2 0.11 0.11 0.02 -0.04 3.15 3.35 1rikA19 PHE 12 HB3 0.09 -0.12 0.11 -0.04 3.06 3.10 1rikA19 PHE 12 HD2 0.09 -0.03 -0.20 -0.04 7.28 7.11 1rikA19 PHE 12 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.14 1rikA19 PHE 12 HZ -0.70 0.03 -0.05 -0.04 7.32 6.56 1rikA19 MET 13 H 0.23 0.18 0.20 -0.55 8.47 8.53 1rikA19 MET 13 HA 0.19 0.09 0.73 -0.75 4.52 4.77 1rikA19 MET 13 HB2 0.09 0.06 0.13 -0.04 2.15 2.38 1rikA19 MET 13 HB3 0.11 0.05 0.10 -0.04 2.03 2.25 1rikA19 MET 13 HG2 0.13 -0.11 0.13 -0.04 2.63 2.74 1rikA19 MET 13 HG3 0.07 0.00 -0.13 -0.04 2.56 2.47 1rikA19 MET 13 HE3 0.08 0.00 0.04 -0.04 2.10 2.18 1rikA19 ARG 14 H 0.19 -0.02 -0.03 -0.55 8.46 8.05 1rikA19 ARG 14 HA 0.01 0.26 0.81 -0.75 4.34 4.66 1rikA19 ARG 14 HB2 0.04 -0.11 0.01 -0.04 1.90 1.80 1rikA19 ARG 14 HB3 -0.18 -0.07 0.13 -0.04 1.80 1.63 1rikA19 ARG 14 HG2 -0.18 0.08 0.02 -0.04 1.67 1.55 1rikA19 ARG 14 HG3 -0.00 0.09 -0.12 -0.04 1.67 1.60 1rikA19 ARG 14 HD2 0.13 0.02 0.03 -0.04 3.22 3.35 1rikA19 ARG 14 HD3 0.21 -0.09 0.06 -0.04 3.22 3.36 1rikA19 SER 15 H -0.10 0.14 0.18 -0.55 8.46 8.14 1rikA19 SER 15 HA -0.50 0.25 0.75 -0.75 4.49 4.23 1rikA19 SER 15 HB2 -0.35 0.12 0.04 -0.04 3.95 3.72 1rikA19 SER 15 HB3 -0.11 -0.01 0.17 -0.04 3.93 3.94 1rikA19 ASP 16 H -0.12 0.10 0.15 -0.55 8.40 7.98 1rikA19 ASP 16 HA -0.09 0.19 0.48 -0.75 4.63 4.46 1rikA19 ASP 16 HB2 0.01 0.10 0.05 -0.04 2.71 2.82 1rikA19 ASP 16 HB3 -0.05 0.06 0.12 -0.04 2.70 2.79 1rikA19 HIS 17 H -0.00 0.01 -0.13 -0.55 8.41 7.74 1rikA19 HIS 17 HA -0.06 0.18 0.41 -0.75 4.63 4.40 1rikA19 HIS 17 HB2 0.01 -0.12 0.02 -0.04 3.26 3.14 1rikA19 HIS 17 HB3 0.03 0.09 -0.04 -0.04 3.20 3.24 1rikA19 HIS 17 HD2 -0.02 -0.05 -0.13 -0.04 6.97 6.72 1rikA19 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA19 LEU 18 H -0.10 0.03 -0.59 -0.55 8.37 7.17 1rikA19 LEU 18 HA -1.07 0.06 0.31 -0.75 4.35 2.90 1rikA19 LEU 18 HB2 -0.16 0.05 0.04 -0.04 1.64 1.53 1rikA19 LEU 18 HB3 -0.31 0.13 0.05 -0.04 1.64 1.47 1rikA19 LEU 18 HG -1.11 -0.06 -0.11 -0.04 1.64 0.32 1rikA19 LEU 18 HD13 0.33 -0.01 -0.11 -0.04 0.93 1.09 1rikA19 LEU 18 HD23 -0.18 0.01 -0.32 -0.04 0.89 0.36 1rikA19 THR 19 H -0.23 0.40 -0.31 -0.55 8.28 7.58 1rikA19 THR 19 HA -0.28 0.02 0.37 -0.75 4.39 3.75 1rikA19 THR 19 HB -0.14 0.10 0.11 -0.04 4.32 4.35 1rikA19 THR 19 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1rikA19 LEU 20 H -0.13 0.26 -0.53 -0.55 8.37 7.42 1rikA19 LEU 20 HA -0.08 0.03 0.36 -0.75 4.35 3.90 1rikA19 LEU 20 HB2 -0.06 0.02 0.15 -0.04 1.64 1.72 1rikA19 LEU 20 HB3 -0.06 0.18 0.12 -0.04 1.64 1.84 1rikA19 LEU 20 HG -0.05 -0.02 0.08 -0.04 1.64 1.61 1rikA19 LEU 20 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 1rikA19 LEU 20 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 1rikA19 HIS 21 H -0.14 0.35 -0.39 -0.55 8.41 7.68 1rikA19 HIS 21 HA -0.06 0.05 0.43 -0.75 4.63 4.29 1rikA19 HIS 21 HB2 0.08 -0.04 0.07 -0.04 3.26 3.33 1rikA19 HIS 21 HB3 -0.42 0.10 0.18 -0.04 3.20 3.02 1rikA19 HIS 21 HD2 -0.06 -0.04 -0.53 -0.04 6.97 6.30 1rikA19 HIS 21 HE1 0.19 -0.06 -0.07 -0.04 7.75 7.76 1rikA19 ILE 22 H -0.75 0.35 -0.09 -0.55 8.25 7.21 1rikA19 ILE 22 HA -0.22 0.00 0.38 -0.75 4.18 3.59 1rikA19 ILE 22 HB -0.23 0.15 0.08 -0.04 1.89 1.84 1rikA19 ILE 22 HG12 -0.45 -0.08 0.05 -0.04 1.49 0.96 1rikA19 ILE 22 HG13 -1.49 0.07 0.10 -0.04 1.21 -0.15 1rikA19 ILE 22 HG23 0.04 -0.03 0.10 -0.04 0.93 1.00 1rikA19 ILE 22 HD13 -0.23 -0.00 -0.08 -0.04 0.88 0.52 1rikA19 LEU 23 H -0.14 0.35 -0.73 -0.55 8.37 7.30 1rikA19 LEU 23 HA -0.05 0.00 0.39 -0.75 4.35 3.94 1rikA19 LEU 23 HB2 -0.07 0.33 0.17 -0.04 1.64 2.02 1rikA19 LEU 23 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1rikA19 LEU 23 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 1rikA19 LEU 23 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1rikA19 LEU 23 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1rikA19 LEU 24 H -0.10 0.53 -0.26 -0.55 8.37 7.98 1rikA19 LEU 24 HA -0.05 0.03 0.42 -0.75 4.35 4.00 1rikA19 LEU 24 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 1rikA19 LEU 24 HB3 -0.07 0.07 0.16 -0.04 1.64 1.75 1rikA19 LEU 24 HG -0.12 -0.04 0.01 -0.04 1.64 1.45 1rikA19 LEU 24 HD13 -0.71 -0.07 -0.06 -0.04 0.93 0.05 1rikA19 LEU 24 HD23 -0.15 -0.01 -0.21 -0.04 0.89 0.48 1rikA19 HIS 25 H -0.11 0.44 -0.40 -0.55 8.41 7.80 1rikA19 HIS 25 HA 0.02 0.08 0.52 -0.75 4.63 4.50 1rikA19 HIS 25 HB2 -0.02 0.17 0.19 -0.04 3.26 3.56 1rikA19 HIS 25 HB3 0.00 0.00 0.03 -0.04 3.20 3.19 1rikA19 HIS 25 HD2 -0.05 -0.04 0.13 -0.04 6.97 6.96 1rikA19 HIS 25 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1rikA19 GLU 26 H 0.05 0.21 -0.06 -0.55 8.60 8.25 1rikA19 GLU 26 HA 0.03 0.08 0.42 -0.75 4.29 4.06 1rikA19 GLU 26 HB2 0.00 0.06 0.17 -0.04 2.09 2.28 1rikA19 GLU 26 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 1rikA19 GLU 26 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1rikA19 GLU 26 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1rikA19 ASN 27 H 0.00 0.31 -0.18 -0.55 8.53 8.12 1rikA19 ASN 27 HA -0.00 0.00 0.36 -0.75 4.76 4.37 1rikA19 ASN 27 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 1rikA19 ASN 27 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.69 1rikA19 ASN 27 HD21 -0.03 -0.06 -0.10 -0.04 7.03 6.80 1rikA19 ASN 27 HD22 -0.02 -0.08 -0.11 -0.04 7.74 7.49 1rikA19 LYS 28 H 0.01 0.29 -0.32 -0.55 8.42 7.85 1rikA19 LYS 28 HA 0.01 -0.04 0.53 -0.75 4.32 4.07 1rikA19 LYS 28 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 1rikA19 LYS 28 HB3 0.05 0.04 0.15 -0.04 1.79 1.98 1rikA19 LYS 28 HG2 0.03 0.05 -0.13 -0.04 1.46 1.37 1rikA19 LYS 28 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1rikA19 LYS 28 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1rikA19 LYS 28 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1rikA19 LYS 28 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1rikA19 LYS 28 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1rikA19 LYS 29 H 0.01 0.10 0.11 -0.55 8.42 8.09 1rikA19 LYS 29 HA 0.02 0.26 0.52 -0.75 4.32 4.36 1rikA19 LYS 29 HB2 0.01 0.09 0.04 -0.04 1.87 1.96 1rikA19 LYS 29 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1rikA19 LYS 29 HG2 0.01 0.04 0.06 -0.04 1.46 1.52 1rikA19 LYS 29 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 1rikA19 LYS 29 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1rikA19 LYS 29 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1rikA19 LYS 29 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1rikA19 LYS 29 HE3 0.01 0.02 0.02 -0.04 2.99 3.00