============================================================================= 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 -1.139 -0.617 6.185 -99.200 -91.000 HIS 16 0.900 4.022 3.656 -3.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9iA1 ARG 2 H 0.02 0.18 0.02 -0.55 8.46 8.12 1r9iA1 ARG 2 HA -0.13 -0.04 0.16 -0.75 4.34 3.57 1r9iA1 ARG 2 HB2 0.17 0.01 0.03 -0.04 1.90 2.07 1r9iA1 ARG 2 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 1r9iA1 ARG 2 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1r9iA1 ARG 2 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1r9iA1 ARG 2 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.29 1r9iA1 ARG 2 HD3 0.09 0.05 -0.01 -0.04 3.22 3.31 1r9iA1 LEU 3 H -0.22 0.17 0.06 -0.55 8.37 7.84 1r9iA1 LEU 3 HA -0.73 0.13 0.35 -0.75 4.35 3.35 1r9iA1 LEU 3 HB2 -0.12 0.01 0.19 -0.04 1.64 1.68 1r9iA1 LEU 3 HB3 -0.12 -0.02 0.22 -0.04 1.64 1.68 1r9iA1 LEU 3 HG -0.08 0.02 0.10 -0.04 1.64 1.63 1r9iA1 LEU 3 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 1r9iA1 LEU 3 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1r9iA1 CYS 4 H -0.14 0.14 0.12 -0.55 8.50 8.07 1r9iA1 CYS 4 HA -0.14 -0.03 0.21 -0.75 4.58 3.87 1r9iA1 CYS 4 HB2 0.09 -0.08 0.07 -0.04 2.97 3.01 1r9iA1 CYS 4 HB3 -0.44 0.18 -0.03 -0.04 2.97 2.64 1r9iA1 CYS 5 H -0.02 -0.03 -0.26 -0.55 8.50 7.65 1r9iA1 CYS 5 HA 0.01 0.19 0.66 -0.75 4.58 4.69 1r9iA1 CYS 5 HB2 0.13 -0.05 0.00 -0.04 2.97 3.01 1r9iA1 CYS 5 HB3 0.00 0.01 -0.05 -0.04 2.97 2.89 1r9iA1 GLY 6 H -0.19 -0.08 -0.53 -0.55 8.43 7.09 1r9iA1 GLY 6 HA2 -0.05 0.04 0.42 -0.51 4.01 3.90 1r9iA1 GLY 6 HA3 -0.19 -0.15 0.20 -0.51 4.01 3.35 1r9iA1 PHE 7 H -0.56 0.69 0.05 -0.55 8.34 7.97 1r9iA1 PHE 7 HA 0.00 0.26 0.65 -0.75 4.62 4.78 1r9iA1 PHE 7 HB2 0.00 -0.05 0.06 -0.04 3.15 3.11 1r9iA1 PHE 7 HB3 0.00 0.05 -0.10 -0.04 3.06 2.98 1r9iA1 PHE 7 HD2 -0.00 -0.17 -0.52 -0.04 7.28 6.55 1r9iA1 PHE 7 HE2 -0.00 -0.08 -0.15 -0.04 7.38 7.10 1r9iA1 PHE 7 HZ 0.00 -0.04 -0.13 -0.04 7.32 7.11 1r9iA1 LYS 9 H 0.33 0.17 0.10 -0.55 8.42 8.47 1r9iA1 LYS 9 HA 0.07 -0.00 0.29 -0.75 4.32 3.92 1r9iA1 LYS 9 HB2 0.15 -0.01 -0.19 -0.04 1.87 1.77 1r9iA1 LYS 9 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.73 1r9iA1 LYS 9 HG2 -0.03 0.01 0.05 -0.04 1.46 1.46 1r9iA1 LYS 9 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1r9iA1 LYS 9 HD2 -0.17 -0.00 -0.02 -0.04 1.69 1.45 1r9iA1 LYS 9 HD3 -0.18 0.02 -0.01 -0.04 1.68 1.46 1r9iA1 LYS 9 HE2 -1.00 -0.02 -0.09 -0.04 2.99 1.84 1r9iA1 LYS 9 HE3 -0.56 0.00 -0.04 -0.04 2.99 2.36 1r9iA1 SER 10 H 0.28 0.50 0.66 -0.55 8.46 9.36 1r9iA1 SER 10 HA 0.07 0.11 0.59 -0.75 4.49 4.51 1r9iA1 SER 10 HB2 -0.13 0.28 -0.35 -0.04 3.95 3.71 1r9iA1 SER 10 HB3 -0.06 -0.13 0.05 -0.04 3.93 3.75 1r9iA1 CYS 11 H 0.02 0.27 -0.20 -0.55 8.50 8.04 1r9iA1 CYS 11 HA -0.10 0.02 0.14 -0.75 4.58 3.88 1r9iA1 CYS 11 HB2 0.00 -0.04 -0.15 -0.04 2.97 2.74 1r9iA1 CYS 11 HB3 -0.03 0.06 -0.07 -0.04 2.97 2.89 1r9iA1 ARG 12 H 0.01 0.14 -0.89 -0.55 8.46 7.16 1r9iA1 ARG 12 HA -0.01 0.12 0.41 -0.75 4.34 4.11 1r9iA1 ARG 12 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 1r9iA1 ARG 12 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 1r9iA1 ARG 12 HG2 0.00 -0.03 0.04 -0.04 1.67 1.63 1r9iA1 ARG 12 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1r9iA1 ARG 12 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1r9iA1 ARG 12 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1r9iA1 SER 13 H -0.03 0.40 -0.35 -0.55 8.46 7.94 1r9iA1 SER 13 HA -0.01 0.10 0.58 -0.75 4.49 4.40 1r9iA1 SER 13 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 1r9iA1 SER 13 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.91 1r9iA1 ARG 14 H -0.01 0.15 0.18 -0.55 8.46 8.22 1r9iA1 ARG 14 HA -0.01 0.17 0.41 -0.75 4.34 4.15 1r9iA1 ARG 14 HB2 -0.00 0.06 0.15 -0.04 1.90 2.06 1r9iA1 ARG 14 HB3 -0.00 -0.08 0.16 -0.04 1.80 1.83 1r9iA1 ARG 14 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 1r9iA1 ARG 14 HG3 0.00 0.02 -0.18 -0.04 1.67 1.47 1r9iA1 ARG 14 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 1r9iA1 ARG 14 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1r9iA1 GLN 15 H -0.02 0.02 -0.06 -0.55 8.47 7.86 1r9iA1 GLN 15 HA 0.02 0.14 0.43 -0.75 4.36 4.20 1r9iA1 GLN 15 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 1r9iA1 GLN 15 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1r9iA1 GLN 15 HG2 0.05 0.04 0.05 -0.04 2.40 2.50 1r9iA1 GLN 15 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.38 1r9iA1 GLN 15 HE21 -0.00 -0.05 -0.19 -0.04 6.97 6.68 1r9iA1 GLN 15 HE22 0.11 -0.07 -0.21 -0.04 7.69 7.49 1r9iA1 CYS 16 H -0.11 -0.02 -0.40 -0.55 8.50 7.43 1r9iA1 CYS 16 HA -1.04 0.02 0.45 -0.75 4.58 3.25 1r9iA1 CYS 16 HB2 -0.16 0.17 -0.01 -0.04 2.97 2.94 1r9iA1 CYS 16 HB3 -0.31 -0.04 -0.17 -0.04 2.97 2.41 1r9iA1 LYS 17 H -0.10 0.35 -0.32 -0.55 8.42 7.79 1r9iA1 LYS 17 HA -0.05 0.13 0.20 -0.75 4.32 3.84 1r9iA1 LYS 17 HB2 -0.03 0.14 0.07 -0.04 1.87 2.01 1r9iA1 LYS 17 HB3 -0.02 0.09 0.07 -0.04 1.79 1.89 1r9iA1 LYS 17 HG2 -0.01 0.01 0.06 -0.04 1.46 1.47 1r9iA1 LYS 17 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1r9iA1 LYS 17 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1r9iA1 LYS 17 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1r9iA1 LYS 17 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1r9iA1 LYS 17 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 1r9iA1 HIS 19 H 0.11 0.41 0.11 -0.55 8.41 8.50 1r9iA1 HIS 19 HA -0.01 -0.11 0.27 -0.75 4.63 4.03 1r9iA1 HIS 19 HB2 -0.02 0.15 -0.17 -0.04 3.26 3.18 1r9iA1 HIS 19 HB3 -0.02 -0.23 0.01 -0.04 3.20 2.92 1r9iA1 HIS 19 HD2 -0.01 0.01 0.11 -0.04 6.97 7.03 1r9iA1 HIS 19 HE1 -0.03 -0.12 -0.02 -0.04 7.75 7.53 1r9iA1 ARG 20 H 0.03 0.08 0.11 -0.55 8.46 8.12 1r9iA1 ARG 20 HA 0.02 0.13 0.45 -0.75 4.34 4.18 1r9iA1 ARG 20 HB2 0.00 -0.05 0.07 -0.04 1.90 1.89 1r9iA1 ARG 20 HB3 0.00 0.04 0.05 -0.04 1.80 1.86 1r9iA1 ARG 20 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.63 1r9iA1 ARG 20 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1r9iA1 ARG 20 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1r9iA1 ARG 20 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1r9iA1 CYS 21 H 0.06 -0.05 -0.32 -0.55 8.50 7.65 1r9iA1 CYS 21 HA 0.02 0.15 0.39 -0.75 4.58 4.38 1r9iA1 CYS 21 HB2 0.03 -0.05 0.07 -0.04 2.97 2.99 1r9iA1 CYS 21 HB3 0.02 0.08 0.07 -0.04 2.97 3.09