============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 6 1.000 -1.197 -0.707 6.122 -99.200 -91.000 HIS 16 0.900 4.545 4.166 -4.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9iA13 ARG 2 H -0.07 0.13 -0.02 -0.55 8.46 7.95 1r9iA13 ARG 2 HA -0.12 0.07 -0.01 -0.75 4.34 3.53 1r9iA13 ARG 2 HB2 -0.19 -0.03 0.02 -0.04 1.90 1.65 1r9iA13 ARG 2 HB3 -0.26 0.02 0.10 -0.04 1.80 1.63 1r9iA13 ARG 2 HG2 -0.09 0.04 0.04 -0.04 1.67 1.62 1r9iA13 ARG 2 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.54 1r9iA13 ARG 2 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 1r9iA13 ARG 2 HD3 -0.11 0.02 0.02 -0.04 3.22 3.12 1r9iA13 LEU 3 H -0.05 0.15 -0.05 -0.55 8.37 7.87 1r9iA13 LEU 3 HA 0.23 0.18 0.50 -0.75 4.35 4.50 1r9iA13 LEU 3 HB2 0.01 0.01 0.18 -0.04 1.64 1.80 1r9iA13 LEU 3 HB3 0.08 -0.01 0.18 -0.04 1.64 1.86 1r9iA13 LEU 3 HG 0.09 0.06 -0.02 -0.04 1.64 1.73 1r9iA13 LEU 3 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1r9iA13 LEU 3 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1r9iA13 CYS 4 H 0.02 0.16 0.10 -0.55 8.50 8.24 1r9iA13 CYS 4 HA 0.06 0.00 0.37 -0.75 4.58 4.25 1r9iA13 CYS 4 HB2 -0.15 0.00 0.01 -0.04 2.97 2.79 1r9iA13 CYS 4 HB3 -0.11 0.13 -0.00 -0.04 2.97 2.95 1r9iA13 CYS 5 H -0.02 -0.01 -0.44 -0.55 8.50 7.49 1r9iA13 CYS 5 HA 0.01 0.19 0.51 -0.75 4.58 4.54 1r9iA13 CYS 5 HB2 -0.01 -0.03 0.06 -0.04 2.97 2.95 1r9iA13 CYS 5 HB3 0.00 0.07 0.12 -0.04 2.97 3.12 1r9iA13 GLY 6 H 0.04 0.25 -0.62 -0.55 8.43 7.56 1r9iA13 GLY 6 HA2 -0.09 0.06 0.55 -0.51 4.01 4.02 1r9iA13 GLY 6 HA3 -0.27 0.13 0.14 -0.51 4.01 3.50 1r9iA13 PHE 7 H 0.30 0.36 0.07 -0.55 8.34 8.52 1r9iA13 PHE 7 HA -0.01 0.22 0.46 -0.75 4.62 4.54 1r9iA13 PHE 7 HB2 -0.01 -0.05 0.08 -0.04 3.15 3.13 1r9iA13 PHE 7 HB3 -0.01 0.22 -0.11 -0.04 3.06 3.13 1r9iA13 PHE 7 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1r9iA13 PHE 7 HE2 -0.01 -0.10 -0.04 -0.04 7.38 7.19 1r9iA13 PHE 7 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.17 1r9iA13 LYS 9 H -0.27 0.18 0.12 -0.55 8.42 7.90 1r9iA13 LYS 9 HA -0.20 0.01 0.31 -0.75 4.32 3.69 1r9iA13 LYS 9 HB2 -0.54 0.02 0.02 -0.04 1.87 1.33 1r9iA13 LYS 9 HB3 -1.30 -0.02 -0.19 -0.04 1.79 0.23 1r9iA13 LYS 9 HG2 -0.29 -0.02 -0.22 -0.04 1.46 0.88 1r9iA13 LYS 9 HG3 -0.23 0.01 0.02 -0.04 1.46 1.22 1r9iA13 LYS 9 HD2 -0.18 0.01 -0.05 -0.04 1.69 1.43 1r9iA13 LYS 9 HD3 -0.28 0.02 -0.03 -0.04 1.68 1.34 1r9iA13 LYS 9 HE2 -1.29 0.01 -0.10 -0.04 2.99 1.56 1r9iA13 LYS 9 HE3 -0.28 -0.03 -0.11 -0.04 2.99 2.52 1r9iA13 SER 10 H -0.20 0.40 0.36 -0.55 8.46 8.47 1r9iA13 SER 10 HA -0.06 0.12 0.60 -0.75 4.49 4.40 1r9iA13 SER 10 HB2 0.15 0.18 -0.09 -0.04 3.95 4.16 1r9iA13 SER 10 HB3 0.04 -0.11 0.09 -0.04 3.93 3.90 1r9iA13 CYS 11 H -0.01 0.32 -0.06 -0.55 8.50 8.21 1r9iA13 CYS 11 HA -0.01 0.05 0.29 -0.75 4.58 4.15 1r9iA13 CYS 11 HB2 0.00 -0.02 -0.16 -0.04 2.97 2.75 1r9iA13 CYS 11 HB3 0.01 0.07 -0.03 -0.04 2.97 2.98 1r9iA13 ARG 12 H -0.05 0.09 -1.05 -0.55 8.46 6.90 1r9iA13 ARG 12 HA -0.02 0.11 0.40 -0.75 4.34 4.07 1r9iA13 ARG 12 HB2 -0.06 -0.07 -0.00 -0.04 1.90 1.73 1r9iA13 ARG 12 HB3 -0.06 0.20 0.02 -0.04 1.80 1.92 1r9iA13 ARG 12 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 1r9iA13 ARG 12 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1r9iA13 ARG 12 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 1r9iA13 ARG 12 HD3 -0.02 0.04 0.07 -0.04 3.22 3.27 1r9iA13 SER 13 H -0.02 0.40 -0.38 -0.55 8.46 7.91 1r9iA13 SER 13 HA -0.01 0.14 0.76 -0.75 4.49 4.62 1r9iA13 SER 13 HB2 -0.02 0.10 0.20 -0.04 3.95 4.19 1r9iA13 SER 13 HB3 -0.01 -0.12 0.13 -0.04 3.93 3.89 1r9iA13 ARG 14 H 0.00 0.20 0.17 -0.55 8.46 8.29 1r9iA13 ARG 14 HA 0.02 0.14 0.40 -0.75 4.34 4.14 1r9iA13 ARG 14 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1r9iA13 ARG 14 HB3 0.01 -0.03 0.09 -0.04 1.80 1.84 1r9iA13 ARG 14 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 1r9iA13 ARG 14 HG3 0.02 0.03 0.08 -0.04 1.67 1.75 1r9iA13 ARG 14 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1r9iA13 ARG 14 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1r9iA13 GLN 15 H 0.01 0.01 -0.30 -0.55 8.47 7.64 1r9iA13 GLN 15 HA 0.06 0.11 0.39 -0.75 4.36 4.16 1r9iA13 GLN 15 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 1r9iA13 GLN 15 HB3 0.00 -0.04 0.05 -0.04 2.02 2.00 1r9iA13 GLN 15 HG2 0.03 0.01 -0.19 -0.04 2.40 2.20 1r9iA13 GLN 15 HG3 0.05 0.03 0.04 -0.04 2.39 2.47 1r9iA13 GLN 15 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1r9iA13 GLN 15 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1r9iA13 CYS 16 H -0.00 0.14 -0.27 -0.55 8.50 7.82 1r9iA13 CYS 16 HA -0.28 0.03 0.50 -0.75 4.58 4.07 1r9iA13 CYS 16 HB2 -0.03 0.24 -0.00 -0.04 2.97 3.14 1r9iA13 CYS 16 HB3 -0.08 -0.06 -0.08 -0.04 2.97 2.70 1r9iA13 LYS 17 H 0.05 0.20 -0.37 -0.55 8.42 7.74 1r9iA13 LYS 17 HA 0.05 0.08 0.16 -0.75 4.32 3.86 1r9iA13 LYS 17 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1r9iA13 LYS 17 HB3 0.04 0.17 0.12 -0.04 1.79 2.09 1r9iA13 LYS 17 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1r9iA13 LYS 17 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 1r9iA13 LYS 17 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1r9iA13 LYS 17 HD3 0.03 0.03 0.07 -0.04 1.68 1.77 1r9iA13 LYS 17 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1r9iA13 LYS 17 HE3 0.01 0.11 -0.05 -0.04 2.99 3.03 1r9iA13 HIS 19 H 0.27 0.48 0.03 -0.55 8.41 8.64 1r9iA13 HIS 19 HA 0.01 -0.12 0.32 -0.75 4.63 4.08 1r9iA13 HIS 19 HB2 0.02 0.18 -0.05 -0.04 3.26 3.37 1r9iA13 HIS 19 HB3 0.01 -0.26 0.04 -0.04 3.20 2.96 1r9iA13 HIS 19 HD2 0.01 -0.07 0.05 -0.04 6.97 6.92 1r9iA13 HIS 19 HE1 0.01 0.12 0.10 -0.04 7.75 7.93 1r9iA13 ARG 20 H 0.06 0.10 0.13 -0.55 8.46 8.20 1r9iA13 ARG 20 HA 0.03 0.16 0.50 -0.75 4.34 4.28 1r9iA13 ARG 20 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1r9iA13 ARG 20 HB3 0.02 0.04 0.06 -0.04 1.80 1.89 1r9iA13 ARG 20 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 1r9iA13 ARG 20 HG3 0.01 0.05 0.04 -0.04 1.67 1.73 1r9iA13 ARG 20 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 1r9iA13 ARG 20 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1r9iA13 CYS 21 H 0.10 -0.06 -0.31 -0.55 8.50 7.68 1r9iA13 CYS 21 HA 0.04 0.10 0.14 -0.75 4.58 4.10 1r9iA13 CYS 21 HB2 0.06 -0.01 -0.16 -0.04 2.97 2.82 1r9iA13 CYS 21 HB3 0.03 0.06 -0.18 -0.04 2.97 2.84