============================================================================= 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 -1.861 0.095 5.667 -99.200 -91.000 HIS 16 0.900 4.016 3.570 -3.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9iA16 ARG 2 H 0.07 0.14 0.08 -0.55 8.46 8.21 1r9iA16 ARG 2 HA 0.01 -0.12 0.22 -0.75 4.34 3.69 1r9iA16 ARG 2 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 1r9iA16 ARG 2 HB3 -0.02 -0.19 -0.06 -0.04 1.80 1.49 1r9iA16 ARG 2 HG2 0.03 0.05 0.03 -0.04 1.67 1.73 1r9iA16 ARG 2 HG3 0.02 0.05 -0.03 -0.04 1.67 1.67 1r9iA16 ARG 2 HD2 0.01 -0.04 0.00 -0.04 3.22 3.14 1r9iA16 ARG 2 HD3 0.01 -0.02 0.04 -0.04 3.22 3.22 1r9iA16 LEU 3 H -0.05 0.10 0.04 -0.55 8.37 7.92 1r9iA16 LEU 3 HA -0.40 0.21 0.53 -0.75 4.35 3.94 1r9iA16 LEU 3 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 1r9iA16 LEU 3 HB3 -0.07 -0.06 0.23 -0.04 1.64 1.70 1r9iA16 LEU 3 HG -0.19 -0.05 0.08 -0.04 1.64 1.43 1r9iA16 LEU 3 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 1r9iA16 LEU 3 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1r9iA16 CYS 4 H -0.23 0.15 0.10 -0.55 8.50 7.98 1r9iA16 CYS 4 HA -0.31 -0.08 0.32 -0.75 4.58 3.76 1r9iA16 CYS 4 HB2 -0.21 -0.07 0.07 -0.04 2.97 2.71 1r9iA16 CYS 4 HB3 -0.33 0.12 -0.07 -0.04 2.97 2.65 1r9iA16 CYS 5 H -0.10 -0.02 -0.27 -0.55 8.50 7.56 1r9iA16 CYS 5 HA -0.06 0.14 0.37 -0.75 4.58 4.29 1r9iA16 CYS 5 HB2 0.02 -0.06 -0.00 -0.04 2.97 2.88 1r9iA16 CYS 5 HB3 -0.01 -0.07 -0.05 -0.04 2.97 2.80 1r9iA16 GLY 6 H -0.13 -0.11 -0.51 -0.55 8.43 7.12 1r9iA16 GLY 6 HA2 0.05 -0.01 0.36 -0.51 4.01 3.89 1r9iA16 GLY 6 HA3 0.08 0.24 0.29 -0.51 4.01 4.10 1r9iA16 PHE 7 H -0.45 0.48 -0.38 -0.55 8.34 7.45 1r9iA16 PHE 7 HA -0.00 0.20 0.40 -0.75 4.62 4.47 1r9iA16 PHE 7 HB2 -0.00 -0.07 0.01 -0.04 3.15 3.05 1r9iA16 PHE 7 HB3 -0.00 0.18 -0.15 -0.04 3.06 3.04 1r9iA16 PHE 7 HD2 -0.00 -0.06 -0.34 -0.04 7.28 6.83 1r9iA16 PHE 7 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1r9iA16 PHE 7 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.21 1r9iA16 LYS 9 H 0.23 0.18 0.10 -0.55 8.42 8.38 1r9iA16 LYS 9 HA 0.07 -0.01 0.31 -0.75 4.32 3.94 1r9iA16 LYS 9 HB2 0.22 0.01 -0.06 -0.04 1.87 2.00 1r9iA16 LYS 9 HB3 0.46 -0.02 -0.20 -0.04 1.79 2.00 1r9iA16 LYS 9 HG2 0.07 0.00 0.01 -0.04 1.46 1.51 1r9iA16 LYS 9 HG3 0.10 0.01 -0.05 -0.04 1.46 1.47 1r9iA16 LYS 9 HD2 0.16 -0.02 -0.22 -0.04 1.69 1.57 1r9iA16 LYS 9 HD3 0.07 -0.03 -0.25 -0.04 1.68 1.44 1r9iA16 LYS 9 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1r9iA16 LYS 9 HE3 0.05 0.01 -0.05 -0.04 2.99 2.97 1r9iA16 SER 10 H -0.09 0.45 0.76 -0.55 8.46 9.03 1r9iA16 SER 10 HA -0.03 0.14 0.65 -0.75 4.49 4.49 1r9iA16 SER 10 HB2 -0.33 0.06 0.01 -0.04 3.95 3.65 1r9iA16 SER 10 HB3 -0.14 -0.06 0.08 -0.04 3.93 3.77 1r9iA16 CYS 11 H -0.13 0.32 -0.17 -0.55 8.50 7.97 1r9iA16 CYS 11 HA -0.16 -0.02 0.23 -0.75 4.58 3.87 1r9iA16 CYS 11 HB2 -0.11 0.25 0.01 -0.04 2.97 3.08 1r9iA16 CYS 11 HB3 -0.06 -0.02 -0.17 -0.04 2.97 2.69 1r9iA16 ARG 12 H -0.05 0.10 -1.00 -0.55 8.46 6.95 1r9iA16 ARG 12 HA -0.03 0.10 0.41 -0.75 4.34 4.07 1r9iA16 ARG 12 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 1r9iA16 ARG 12 HB3 -0.01 0.12 -0.02 -0.04 1.80 1.85 1r9iA16 ARG 12 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1r9iA16 ARG 12 HG3 -0.01 0.00 0.06 -0.04 1.67 1.68 1r9iA16 ARG 12 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 1r9iA16 ARG 12 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1r9iA16 SER 13 H -0.06 0.54 -0.13 -0.55 8.46 8.26 1r9iA16 SER 13 HA -0.02 0.12 0.68 -0.75 4.49 4.52 1r9iA16 SER 13 HB2 -0.03 -0.11 0.11 -0.04 3.95 3.89 1r9iA16 SER 13 HB3 -0.03 0.08 0.13 -0.04 3.93 4.07 1r9iA16 ARG 14 H -0.02 0.20 0.19 -0.55 8.46 8.28 1r9iA16 ARG 14 HA -0.02 0.13 0.37 -0.75 4.34 4.07 1r9iA16 ARG 14 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 1r9iA16 ARG 14 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.83 1r9iA16 ARG 14 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 1r9iA16 ARG 14 HG3 0.00 0.01 -0.14 -0.04 1.67 1.50 1r9iA16 ARG 14 HD2 -0.00 -0.01 0.12 -0.04 3.22 3.28 1r9iA16 ARG 14 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 1r9iA16 GLN 15 H -0.02 0.02 -0.31 -0.55 8.47 7.61 1r9iA16 GLN 15 HA 0.02 0.11 0.39 -0.75 4.36 4.13 1r9iA16 GLN 15 HB2 0.00 0.00 0.07 -0.04 2.15 2.19 1r9iA16 GLN 15 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1r9iA16 GLN 15 HG2 0.08 0.00 -0.15 -0.04 2.40 2.29 1r9iA16 GLN 15 HG3 0.05 0.03 0.05 -0.04 2.39 2.48 1r9iA16 GLN 15 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.85 1r9iA16 GLN 15 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1r9iA16 CYS 16 H -0.10 0.20 -0.38 -0.55 8.50 7.66 1r9iA16 CYS 16 HA -0.97 -0.01 0.52 -0.75 4.58 3.37 1r9iA16 CYS 16 HB2 -0.18 0.28 0.01 -0.04 2.97 3.03 1r9iA16 CYS 16 HB3 -0.36 -0.08 -0.08 -0.04 2.97 2.41 1r9iA16 LYS 17 H -0.06 0.30 -0.20 -0.55 8.42 7.90 1r9iA16 LYS 17 HA -0.03 0.08 0.18 -0.75 4.32 3.79 1r9iA16 LYS 17 HB2 -0.01 0.10 0.11 -0.04 1.87 2.03 1r9iA16 LYS 17 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1r9iA16 LYS 17 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1r9iA16 LYS 17 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 1r9iA16 LYS 17 HD2 -0.06 0.01 -0.13 -0.04 1.69 1.48 1r9iA16 LYS 17 HD3 -0.03 -0.11 -0.29 -0.04 1.68 1.21 1r9iA16 LYS 17 HE2 -0.03 0.01 -0.46 -0.04 2.99 2.46 1r9iA16 LYS 17 HE3 -0.02 -0.08 -0.13 -0.04 2.99 2.72 1r9iA16 HIS 19 H 0.24 0.53 0.07 -0.55 8.41 8.71 1r9iA16 HIS 19 HA -0.02 -0.12 0.35 -0.75 4.63 4.09 1r9iA16 HIS 19 HB2 -0.03 0.15 -0.05 -0.04 3.26 3.29 1r9iA16 HIS 19 HB3 -0.03 -0.19 0.03 -0.04 3.20 2.96 1r9iA16 HIS 19 HD2 -0.05 -0.16 0.04 -0.04 6.97 6.75 1r9iA16 HIS 19 HE1 -0.03 0.10 0.04 -0.04 7.75 7.82 1r9iA16 ARG 20 H 0.01 0.10 0.11 -0.55 8.46 8.13 1r9iA16 ARG 20 HA 0.01 0.16 0.45 -0.75 4.34 4.20 1r9iA16 ARG 20 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1r9iA16 ARG 20 HB3 0.00 0.04 0.18 -0.04 1.80 1.97 1r9iA16 ARG 20 HG2 -0.03 -0.06 0.09 -0.04 1.67 1.63 1r9iA16 ARG 20 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1r9iA16 ARG 20 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1r9iA16 ARG 20 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1r9iA16 CYS 21 H 0.06 0.05 -1.08 -0.55 8.50 6.98 1r9iA16 CYS 21 HA 0.01 0.22 0.60 -0.75 4.58 4.66 1r9iA16 CYS 21 HB2 0.01 -0.05 -0.09 -0.04 2.97 2.80 1r9iA16 CYS 21 HB3 -0.00 0.09 0.00 -0.04 2.97 3.02