============================================================================= 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 -6.660 11.860 8.587 -99.200 -91.000 PHE 3 1.000 -1.770 12.016 -1.734 -99.200 -91.000 PHE 12 1.000 -2.660 6.175 5.226 -99.200 -91.000 HIS 17 0.900 3.668 10.054 7.439 -99.200 -91.000 HIS 21 0.900 -2.276 2.523 2.503 -99.200 -91.000 HIS 25 0.900 -3.476 -2.214 -0.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA43 TYR 1 H 0.06 0.00 -0.07 -0.55 8.29 7.73 1rikA43 TYR 1 HA 0.13 -0.00 -0.32 -0.75 4.56 3.62 1rikA43 TYR 1 HB2 0.04 0.02 0.02 -0.04 3.06 3.09 1rikA43 TYR 1 HB3 0.05 0.02 -0.07 -0.04 2.98 2.94 1rikA43 TYR 1 HD2 0.01 -0.01 -0.39 -0.04 7.15 6.72 1rikA43 TYR 1 HE2 -0.04 0.00 0.05 -0.04 6.85 6.82 1rikA43 LYS 2 H 0.19 0.22 0.11 -0.55 8.42 8.38 1rikA43 LYS 2 HA 0.11 0.19 0.71 -0.75 4.32 4.58 1rikA43 LYS 2 HB2 0.19 -0.01 0.08 -0.04 1.87 2.08 1rikA43 LYS 2 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 1rikA43 LYS 2 HG2 0.08 -0.06 -0.13 -0.04 1.46 1.31 1rikA43 LYS 2 HG3 0.07 -0.00 0.01 -0.04 1.46 1.50 1rikA43 LYS 2 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1rikA43 LYS 2 HD3 0.04 0.04 0.05 -0.04 1.68 1.76 1rikA43 LYS 2 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1rikA43 LYS 2 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 1rikA43 PHE 3 H 0.40 0.09 0.03 -0.55 8.34 8.31 1rikA43 PHE 3 HA 0.07 0.16 0.71 -0.75 4.62 4.80 1rikA43 PHE 3 HB2 0.13 0.05 0.13 -0.04 3.15 3.41 1rikA43 PHE 3 HB3 0.10 0.01 -0.07 -0.04 3.06 3.06 1rikA43 PHE 3 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 1rikA43 PHE 3 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.34 1rikA43 PHE 3 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1rikA43 ALA 4 H 0.06 0.19 0.16 -0.55 8.40 8.26 1rikA43 ALA 4 HA 0.21 0.36 0.94 -0.75 4.34 5.09 1rikA43 ALA 4 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 1rikA43 CYS 5 H 0.23 0.35 0.19 -0.55 8.50 8.72 1rikA43 CYS 5 HA 0.12 0.08 0.57 -0.75 4.58 4.59 1rikA43 CYS 5 HB2 0.51 -0.02 0.08 -0.04 2.97 3.50 1rikA43 CYS 5 HB3 0.27 0.23 0.19 -0.04 2.97 3.61 1rikA43 PRO 6 HA 0.01 0.14 0.44 -0.51 4.44 4.51 1rikA43 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1rikA43 PRO 6 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1rikA43 PRO 6 HG2 -0.07 0.02 0.07 -0.04 2.03 2.01 1rikA43 PRO 6 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 1rikA43 PRO 6 HD2 -0.02 0.00 0.27 -0.04 3.68 3.89 1rikA43 PRO 6 HD3 0.02 0.22 0.28 -0.04 3.65 4.13 1rikA43 GLU 7 H -0.08 -0.03 -0.14 -0.55 8.60 7.80 1rikA43 GLU 7 HA -0.09 0.19 0.73 -0.75 4.29 4.37 1rikA43 GLU 7 HB2 -0.68 -0.09 0.10 -0.04 2.09 1.39 1rikA43 GLU 7 HB3 -0.59 0.03 -0.06 -0.04 1.99 1.33 1rikA43 GLU 7 HG2 -0.17 0.04 0.02 -0.04 2.34 2.19 1rikA43 GLU 7 HG3 -0.18 -0.02 -0.08 -0.04 2.34 2.01 1rikA43 CYS 8 H 0.09 -0.08 -0.04 -0.55 8.50 7.93 1rikA43 CYS 8 HA 0.10 0.28 0.83 -0.75 4.58 5.03 1rikA43 CYS 8 HB2 0.16 0.06 0.08 -0.04 2.97 3.22 1rikA43 CYS 8 HB3 0.38 0.02 -0.12 -0.04 2.97 3.21 1rikA43 PRO 9 HA 0.07 0.21 0.56 -0.51 4.44 4.77 1rikA43 PRO 9 HB2 0.02 0.01 0.21 -0.04 2.28 2.48 1rikA43 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.13 1rikA43 PRO 9 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1rikA43 PRO 9 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1rikA43 PRO 9 HD2 0.07 0.06 0.07 -0.04 3.68 3.85 1rikA43 PRO 9 HD3 0.07 0.17 0.18 -0.04 3.65 4.03 1rikA43 LYS 10 H 0.18 0.15 -0.47 -0.55 8.42 7.73 1rikA43 LYS 10 HA -0.01 0.18 0.73 -0.75 4.32 4.47 1rikA43 LYS 10 HB2 0.39 -0.05 -0.03 -0.04 1.87 2.14 1rikA43 LYS 10 HB3 0.13 -0.00 0.00 -0.04 1.79 1.88 1rikA43 LYS 10 HG2 0.02 -0.04 -0.19 -0.04 1.46 1.22 1rikA43 LYS 10 HG3 -0.21 -0.00 -0.07 -0.04 1.46 1.13 1rikA43 LYS 10 HD2 -0.19 0.01 0.00 -0.04 1.69 1.47 1rikA43 LYS 10 HD3 -0.09 0.03 -0.07 -0.04 1.68 1.52 1rikA43 LYS 10 HE2 -0.24 -0.03 -0.05 -0.04 2.99 2.62 1rikA43 LYS 10 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.80 1rikA43 ARG 11 H -0.17 0.20 0.16 -0.55 8.46 8.09 1rikA43 ARG 11 HA 0.40 0.33 0.77 -0.75 4.34 5.08 1rikA43 ARG 11 HB2 0.22 -0.01 -0.04 -0.04 1.90 2.03 1rikA43 ARG 11 HB3 0.11 0.13 -0.13 -0.04 1.80 1.86 1rikA43 ARG 11 HG2 -0.15 -0.06 0.08 -0.04 1.67 1.49 1rikA43 ARG 11 HG3 -0.36 -0.07 0.00 -0.04 1.67 1.20 1rikA43 ARG 11 HD2 -0.20 -0.04 -0.01 -0.04 3.22 2.93 1rikA43 ARG 11 HD3 -0.07 0.04 -0.03 -0.04 3.22 3.11 1rikA43 PHE 12 H 0.62 0.30 0.14 -0.55 8.34 8.85 1rikA43 PHE 12 HA 0.37 0.21 0.96 -0.75 4.62 5.40 1rikA43 PHE 12 HB2 0.12 0.09 0.08 -0.04 3.15 3.40 1rikA43 PHE 12 HB3 0.14 -0.11 0.06 -0.04 3.06 3.11 1rikA43 PHE 12 HD2 0.17 -0.04 -0.26 -0.04 7.28 7.11 1rikA43 PHE 12 HE2 0.08 0.01 -0.18 -0.04 7.38 7.25 1rikA43 PHE 12 HZ -0.42 0.04 -0.07 -0.04 7.32 6.83 1rikA43 MET 13 H -0.04 0.17 0.18 -0.55 8.47 8.24 1rikA43 MET 13 HA -0.24 0.21 0.48 -0.75 4.52 4.21 1rikA43 MET 13 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.04 1rikA43 MET 13 HB3 -0.20 0.03 0.07 -0.04 2.03 1.90 1rikA43 MET 13 HG2 -1.03 0.08 0.06 -0.04 2.63 1.70 1rikA43 MET 13 HG3 -0.89 -0.01 0.10 -0.04 2.56 1.72 1rikA43 MET 13 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 1rikA43 ARG 14 H 0.05 -0.01 -0.13 -0.55 8.46 7.81 1rikA43 ARG 14 HA -0.15 0.27 0.82 -0.75 4.34 4.53 1rikA43 ARG 14 HB2 -0.36 -0.01 0.08 -0.04 1.90 1.57 1rikA43 ARG 14 HB3 -0.39 -0.20 0.09 -0.04 1.80 1.26 1rikA43 ARG 14 HG2 -0.65 0.05 0.03 -0.04 1.67 1.05 1rikA43 ARG 14 HG3 -0.25 0.09 0.03 -0.04 1.67 1.51 1rikA43 ARG 14 HD2 -0.14 0.11 -0.13 -0.04 3.22 3.02 1rikA43 ARG 14 HD3 -0.12 -0.18 -0.06 -0.04 3.22 2.82 1rikA43 SER 15 H -0.26 0.17 0.19 -0.55 8.46 8.01 1rikA43 SER 15 HA -1.28 0.21 0.67 -0.75 4.49 3.33 1rikA43 SER 15 HB2 -0.84 0.10 0.07 -0.04 3.95 3.25 1rikA43 SER 15 HB3 -0.29 -0.01 0.18 -0.04 3.93 3.76 1rikA43 ASP 16 H -0.23 0.09 0.11 -0.55 8.40 7.82 1rikA43 ASP 16 HA -0.14 0.18 0.44 -0.75 4.63 4.35 1rikA43 ASP 16 HB2 -0.10 0.01 0.13 -0.04 2.71 2.71 1rikA43 ASP 16 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.64 1rikA43 HIS 17 H -0.08 -0.03 -0.37 -0.55 8.41 7.38 1rikA43 HIS 17 HA -0.07 0.17 0.38 -0.75 4.63 4.35 1rikA43 HIS 17 HB2 0.00 -0.12 -0.00 -0.04 3.26 3.10 1rikA43 HIS 17 HB3 0.12 0.09 -0.07 -0.04 3.20 3.29 1rikA43 HIS 17 HD2 -0.03 -0.01 -0.13 -0.04 6.97 6.76 1rikA43 HIS 17 HE1 0.01 0.06 0.00 -0.04 7.75 7.77 1rikA43 LEU 18 H -0.18 0.22 -0.31 -0.55 8.37 7.56 1rikA43 LEU 18 HA -2.04 0.06 0.29 -0.75 4.35 1.91 1rikA43 LEU 18 HB2 -0.11 -0.00 0.07 -0.04 1.64 1.55 1rikA43 LEU 18 HB3 -0.24 0.11 0.05 -0.04 1.64 1.52 1rikA43 LEU 18 HG -0.24 -0.04 -0.15 -0.04 1.64 1.16 1rikA43 LEU 18 HD13 0.53 -0.01 -0.35 -0.04 0.93 1.06 1rikA43 LEU 18 HD23 0.00 0.01 -0.36 -0.04 0.89 0.50 1rikA43 THR 19 H -0.27 0.36 -0.36 -0.55 8.28 7.47 1rikA43 THR 19 HA -0.20 0.04 0.37 -0.75 4.39 3.85 1rikA43 THR 19 HB -0.13 0.04 0.08 -0.04 4.32 4.28 1rikA43 THR 19 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.07 1rikA43 LEU 20 H -0.14 0.32 -0.44 -0.55 8.37 7.57 1rikA43 LEU 20 HA -0.06 0.04 0.40 -0.75 4.35 3.97 1rikA43 LEU 20 HB2 -0.03 0.12 0.18 -0.04 1.64 1.86 1rikA43 LEU 20 HB3 -0.05 0.09 0.11 -0.04 1.64 1.75 1rikA43 LEU 20 HG -0.02 -0.01 0.04 -0.04 1.64 1.60 1rikA43 LEU 20 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1rikA43 LEU 20 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1rikA43 HIS 21 H -0.16 0.34 -0.39 -0.55 8.41 7.67 1rikA43 HIS 21 HA -0.03 0.03 0.43 -0.75 4.63 4.31 1rikA43 HIS 21 HB2 0.10 -0.05 0.05 -0.04 3.26 3.33 1rikA43 HIS 21 HB3 -0.51 0.07 0.17 -0.04 3.20 2.89 1rikA43 HIS 21 HD2 -0.02 -0.07 -0.63 -0.04 6.97 6.19 1rikA43 HIS 21 HE1 0.24 -0.06 -0.05 -0.04 7.75 7.83 1rikA43 ILE 22 H -0.59 0.40 -0.13 -0.55 8.25 7.38 1rikA43 ILE 22 HA -0.01 -0.02 0.36 -0.75 4.18 3.75 1rikA43 ILE 22 HB -0.17 0.14 0.06 -0.04 1.89 1.88 1rikA43 ILE 22 HG12 -0.43 -0.11 0.04 -0.04 1.49 0.95 1rikA43 ILE 22 HG13 -1.22 0.14 0.12 -0.04 1.21 0.20 1rikA43 ILE 22 HG23 -0.00 -0.03 0.12 -0.04 0.93 0.97 1rikA43 ILE 22 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1rikA43 LEU 23 H -0.05 0.29 -1.01 -0.55 8.37 7.05 1rikA43 LEU 23 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1rikA43 LEU 23 HB2 -0.01 0.34 0.16 -0.04 1.64 2.08 1rikA43 LEU 23 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1rikA43 LEU 23 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 1rikA43 LEU 23 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 1rikA43 LEU 23 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1rikA43 LEU 24 H 0.02 0.41 -0.07 -0.55 8.37 8.18 1rikA43 LEU 24 HA 0.01 0.37 0.38 -0.75 4.35 4.36 1rikA43 LEU 24 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.46 1rikA43 LEU 24 HB3 -0.00 -0.10 0.07 -0.04 1.64 1.57 1rikA43 LEU 24 HG 0.04 0.25 0.24 -0.04 1.64 2.12 1rikA43 LEU 24 HD13 -0.08 -0.10 -0.08 -0.04 0.93 0.63 1rikA43 LEU 24 HD23 0.01 -0.04 0.02 -0.04 0.89 0.83 1rikA43 HIS 25 H 0.06 0.13 -0.48 -0.55 8.41 7.57 1rikA43 HIS 25 HA 0.04 0.00 0.27 -0.75 4.63 4.19 1rikA43 HIS 25 HB2 -0.00 0.32 0.14 -0.04 3.26 3.68 1rikA43 HIS 25 HB3 0.02 -0.00 -0.06 -0.04 3.20 3.11 1rikA43 HIS 25 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 1rikA43 HIS 25 HE1 0.09 0.04 -0.15 -0.04 7.75 7.70 1rikA43 GLU 26 H 0.09 0.22 -0.32 -0.55 8.60 8.04 1rikA43 GLU 26 HA 0.05 0.07 0.62 -0.75 4.29 4.27 1rikA43 GLU 26 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 1rikA43 GLU 26 HB3 0.02 -0.05 0.03 -0.04 1.99 1.96 1rikA43 GLU 26 HG2 0.04 0.09 0.06 -0.04 2.34 2.49 1rikA43 GLU 26 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1rikA43 ASN 27 H 0.03 0.40 0.07 -0.55 8.53 8.49 1rikA43 ASN 27 HA 0.02 0.09 0.69 -0.75 4.76 4.80 1rikA43 ASN 27 HB2 0.01 -0.06 -0.22 -0.04 2.88 2.57 1rikA43 ASN 27 HB3 0.01 0.08 -0.04 -0.04 2.79 2.80 1rikA43 ASN 27 HD21 0.01 0.27 0.01 -0.04 7.03 7.27 1rikA43 ASN 27 HD22 0.01 -0.07 0.04 -0.04 7.74 7.68 1rikA43 LYS 28 H 0.01 0.07 0.13 -0.55 8.42 8.07 1rikA43 LYS 28 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1rikA43 LYS 28 HB2 0.00 0.01 0.13 -0.04 1.87 1.98 1rikA43 LYS 28 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 1rikA43 LYS 28 HG2 -0.00 -0.00 0.07 -0.04 1.46 1.48 1rikA43 LYS 28 HG3 0.00 0.05 0.04 -0.04 1.46 1.52 1rikA43 LYS 28 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1rikA43 LYS 28 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1rikA43 LYS 28 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1rikA43 LYS 28 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1rikA43 LYS 29 H 0.00 0.08 0.08 -0.55 8.42 8.02 1rikA43 LYS 29 HA 0.00 0.17 0.25 -0.75 4.32 3.99 1rikA43 LYS 29 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1rikA43 LYS 29 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.82 1rikA43 LYS 29 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 1rikA43 LYS 29 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 1rikA43 LYS 29 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 1rikA43 LYS 29 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1rikA43 LYS 29 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1rikA43 LYS 29 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96