============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 60.502 -7.089 -5.779 -99.200 -91.000 TYR 15 0.840 67.180 5.524 3.057 -99.200 -91.000 TYR 23 0.840 62.082 2.324 -4.422 -99.200 -91.000 PHE 29 1.000 65.072 -5.910 -2.019 -99.200 -91.000 HIS 31 0.900 64.226 2.957 1.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9oA3 MET 4 H 0.00 0.03 0.14 -0.55 8.47 8.09 1m9oA3 MET 4 HA 0.00 -0.02 0.16 -0.75 4.52 3.91 1m9oA3 MET 4 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.06 1m9oA3 MET 4 HB3 -0.00 -0.02 0.01 -0.04 2.03 1.98 1m9oA3 MET 4 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1m9oA3 MET 4 HG3 0.00 -0.00 0.03 -0.04 2.56 2.54 1m9oA3 MET 4 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1m9oA3 THR 5 H 0.00 0.05 0.09 -0.55 8.28 7.88 1m9oA3 THR 5 HA 0.00 0.07 0.68 -0.75 4.39 4.39 1m9oA3 THR 5 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1m9oA3 THR 5 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1m9oA3 THR 6 H 0.00 0.02 0.23 -0.55 8.28 7.99 1m9oA3 THR 6 HA 0.01 0.28 0.86 -0.75 4.39 4.79 1m9oA3 THR 6 HB 0.00 -0.10 0.02 -0.04 4.32 4.20 1m9oA3 THR 6 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1m9oA3 SER 7 H 0.00 -0.05 0.15 -0.55 8.46 8.02 1m9oA3 SER 7 HA 0.01 0.01 0.30 -0.75 4.49 4.06 1m9oA3 SER 7 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 1m9oA3 SER 7 HB3 0.01 -0.06 -0.34 -0.04 3.93 3.50 1m9oA3 SER 8 H 0.01 -0.08 -0.14 -0.55 8.46 7.70 1m9oA3 SER 8 HA -0.01 -0.01 0.31 -0.75 4.49 4.03 1m9oA3 SER 8 HB2 0.03 0.21 0.19 -0.04 3.95 4.33 1m9oA3 SER 8 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 1m9oA3 ARG 9 H 0.01 -0.06 -0.06 -0.55 8.46 7.80 1m9oA3 ARG 9 HA 0.10 0.11 0.52 -0.75 4.34 4.32 1m9oA3 ARG 9 HB2 0.02 0.08 0.06 -0.04 1.90 2.02 1m9oA3 ARG 9 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1m9oA3 ARG 9 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 1m9oA3 ARG 9 HG3 -0.02 0.24 -0.08 -0.04 1.67 1.76 1m9oA3 ARG 9 HD2 0.09 -0.08 0.07 -0.04 3.22 3.25 1m9oA3 ARG 9 HD3 0.06 0.07 0.07 -0.04 3.22 3.37 1m9oA3 TYR 10 H 0.21 0.07 0.14 -0.55 8.29 8.15 1m9oA3 TYR 10 HA -0.16 0.09 0.42 -0.75 4.56 4.17 1m9oA3 TYR 10 HB2 -0.02 0.05 0.14 -0.04 3.06 3.18 1m9oA3 TYR 10 HB3 -0.57 -0.21 0.15 -0.04 2.98 2.31 1m9oA3 TYR 10 HD2 0.14 -0.05 -0.01 -0.04 7.15 7.19 1m9oA3 TYR 10 HE2 0.03 0.04 0.00 -0.04 6.85 6.87 1m9oA3 LYS 11 H -0.57 0.01 0.08 -0.55 8.42 7.39 1m9oA3 LYS 11 HA -0.28 0.20 0.41 -0.75 4.32 3.90 1m9oA3 LYS 11 HB2 -0.25 -0.14 0.08 -0.04 1.87 1.53 1m9oA3 LYS 11 HB3 -0.11 0.02 0.19 -0.04 1.79 1.85 1m9oA3 LYS 11 HG2 -0.16 0.12 0.05 -0.04 1.46 1.43 1m9oA3 LYS 11 HG3 -0.06 -0.01 0.08 -0.04 1.46 1.44 1m9oA3 LYS 11 HD2 0.32 -0.11 0.07 -0.04 1.69 1.93 1m9oA3 LYS 11 HD3 0.11 -0.03 0.08 -0.04 1.68 1.80 1m9oA3 LYS 11 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 1m9oA3 LYS 11 HE3 0.17 0.03 0.02 -0.04 2.99 3.18 1m9oA3 THR 12 H -0.13 0.05 0.15 -0.55 8.28 7.80 1m9oA3 THR 12 HA 0.01 0.30 0.84 -0.75 4.39 4.79 1m9oA3 THR 12 HB -0.04 0.14 -0.09 -0.04 4.32 4.29 1m9oA3 THR 12 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1m9oA3 GLU 13 H 0.15 -0.13 0.00 -0.55 8.60 8.07 1m9oA3 GLU 13 HA 0.09 0.03 0.52 -0.75 4.29 4.18 1m9oA3 GLU 13 HB2 0.13 -0.11 -0.16 -0.04 2.09 1.91 1m9oA3 GLU 13 HB3 0.05 0.14 -0.56 -0.04 1.99 1.57 1m9oA3 GLU 13 HG2 -0.01 -0.14 -0.46 -0.04 2.34 1.68 1m9oA3 GLU 13 HG3 0.03 0.51 0.13 -0.04 2.34 2.98 1m9oA3 LEU 14 H -0.03 0.10 0.03 -0.55 8.37 7.93 1m9oA3 LEU 14 HA -0.18 0.17 0.39 -0.75 4.35 3.98 1m9oA3 LEU 14 HB2 -0.08 0.04 -0.15 -0.04 1.64 1.41 1m9oA3 LEU 14 HB3 -0.09 0.26 0.03 -0.04 1.64 1.79 1m9oA3 LEU 14 HG -0.02 0.08 -0.11 -0.04 1.64 1.55 1m9oA3 LEU 14 HD13 0.04 0.03 -0.29 -0.04 0.93 0.67 1m9oA3 LEU 14 HD23 -0.03 -0.08 0.09 -0.04 0.89 0.84 1m9oA3 CYS 15 H -0.20 0.30 -0.06 -0.55 8.50 7.98 1m9oA3 CYS 15 HA 0.08 -0.09 0.45 -0.75 4.58 4.26 1m9oA3 CYS 15 HB2 -0.28 0.05 -0.05 -0.04 2.97 2.65 1m9oA3 CYS 15 HB3 -0.04 0.13 0.15 -0.04 2.97 3.17 1m9oA3 ARG 16 H -0.06 0.16 0.34 -0.55 8.46 8.35 1m9oA3 ARG 16 HA 0.03 0.27 0.52 -0.75 4.34 4.40 1m9oA3 ARG 16 HB2 -0.00 -0.12 0.34 -0.04 1.90 2.08 1m9oA3 ARG 16 HB3 0.05 0.04 0.24 -0.04 1.80 2.09 1m9oA3 ARG 16 HG2 0.01 0.13 0.01 -0.04 1.67 1.77 1m9oA3 ARG 16 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.61 1m9oA3 ARG 16 HD2 0.00 0.04 0.04 -0.04 3.22 3.27 1m9oA3 ARG 16 HD3 0.01 -0.15 0.13 -0.04 3.22 3.17 1m9oA3 THR 17 H 0.16 0.14 0.21 -0.55 8.28 8.23 1m9oA3 THR 17 HA 0.08 0.23 0.50 -0.75 4.39 4.45 1m9oA3 THR 17 HB 0.08 0.06 0.15 -0.04 4.32 4.57 1m9oA3 THR 17 HG23 0.19 -0.02 0.02 -0.04 1.22 1.37 1m9oA3 TYR 18 H 0.49 -0.03 -0.32 -0.55 8.29 7.88 1m9oA3 TYR 18 HA -0.07 -0.06 0.35 -0.75 4.56 4.02 1m9oA3 TYR 18 HB2 0.23 -0.04 -0.01 -0.04 3.06 3.20 1m9oA3 TYR 18 HB3 -0.23 0.09 -0.04 -0.04 2.98 2.76 1m9oA3 TYR 18 HD2 -0.83 -0.11 0.14 -0.04 7.15 6.31 1m9oA3 TYR 18 HE2 -0.16 0.13 -0.02 -0.04 6.85 6.76 1m9oA3 SER 19 H 0.20 0.20 -0.45 -0.55 8.46 7.87 1m9oA3 SER 19 HA 0.11 0.03 0.26 -0.75 4.49 4.14 1m9oA3 SER 19 HB2 0.09 0.15 0.05 -0.04 3.95 4.20 1m9oA3 SER 19 HB3 0.05 0.06 -0.08 -0.04 3.93 3.92 1m9oA3 GLU 20 H 0.06 0.13 -0.57 -0.55 8.60 7.67 1m9oA3 GLU 20 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1m9oA3 GLU 20 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 1m9oA3 GLU 20 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1m9oA3 GLU 20 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1m9oA3 GLU 20 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1m9oA3 SER 21 H -0.01 0.00 -0.06 -0.55 8.46 7.85 1m9oA3 SER 21 HA -0.03 0.05 0.20 -0.75 4.49 3.96 1m9oA3 SER 21 HB2 -0.02 0.21 0.48 -0.04 3.95 4.58 1m9oA3 SER 21 HB3 -0.03 -0.08 -0.24 -0.04 3.93 3.55 1m9oA3 GLY 22 H -0.07 0.09 0.15 -0.55 8.43 8.06 1m9oA3 GLY 22 HA2 -0.16 0.11 0.31 -0.51 4.01 3.76 1m9oA3 GLY 22 HA3 -0.28 -0.14 0.16 -0.51 4.01 3.24 1m9oA3 ARG 23 H -0.38 -0.02 -0.37 -0.55 8.46 7.14 1m9oA3 ARG 23 HA -0.24 0.22 0.36 -0.75 4.34 3.92 1m9oA3 ARG 23 HB2 -0.56 0.29 -0.21 -0.04 1.90 1.37 1m9oA3 ARG 23 HB3 -1.07 -0.33 -0.10 -0.04 1.80 0.25 1m9oA3 ARG 23 HG2 -0.17 0.07 -0.16 -0.04 1.67 1.37 1m9oA3 ARG 23 HG3 -0.19 0.07 -0.02 -0.04 1.67 1.49 1m9oA3 ARG 23 HD2 -0.05 0.00 -0.12 -0.04 3.22 3.02 1m9oA3 ARG 23 HD3 -0.09 -0.20 -0.45 -0.04 3.22 2.45 1m9oA3 CYS 24 H -0.68 -0.03 0.01 -0.55 8.50 7.25 1m9oA3 CYS 24 HA -0.98 -0.09 0.31 -0.75 4.58 3.07 1m9oA3 CYS 24 HB2 -0.02 0.35 -0.20 -0.04 2.97 3.06 1m9oA3 CYS 24 HB3 0.13 -0.12 0.14 -0.04 2.97 3.08 1m9oA3 ARG 25 H -0.36 0.05 0.08 -0.55 8.46 7.68 1m9oA3 ARG 25 HA -0.05 0.13 0.27 -0.75 4.34 3.94 1m9oA3 ARG 25 HB2 0.02 -0.03 0.02 -0.04 1.90 1.87 1m9oA3 ARG 25 HB3 -0.04 0.41 0.06 -0.04 1.80 2.20 1m9oA3 ARG 25 HG2 -0.35 -0.06 -0.10 -0.04 1.67 1.13 1m9oA3 ARG 25 HG3 -0.85 0.01 -0.13 -0.04 1.67 0.66 1m9oA3 ARG 25 HD2 -0.06 0.02 0.05 -0.04 3.22 3.18 1m9oA3 ARG 25 HD3 -0.06 0.00 0.06 -0.04 3.22 3.18 1m9oA3 TYR 26 H 0.41 -0.11 -0.81 -0.55 8.29 7.23 1m9oA3 TYR 26 HA 0.11 0.28 0.63 -0.75 4.56 4.83 1m9oA3 TYR 26 HB2 0.13 -0.24 -0.11 -0.04 3.06 2.80 1m9oA3 TYR 26 HB3 0.10 0.10 -0.27 -0.04 2.98 2.86 1m9oA3 TYR 26 HD2 0.08 -0.09 0.02 -0.04 7.15 7.12 1m9oA3 TYR 26 HE2 0.07 -0.08 0.01 -0.04 6.85 6.80 1m9oA3 GLY 27 H 0.16 0.53 -0.10 -0.55 8.43 8.48 1m9oA3 GLY 27 HA2 0.15 -0.11 0.36 -0.51 4.01 3.90 1m9oA3 GLY 27 HA3 0.09 0.17 0.36 -0.51 4.01 4.12 1m9oA3 ALA 28 H 0.11 0.09 0.17 -0.55 8.40 8.22 1m9oA3 ALA 28 HA 0.06 0.02 0.41 -0.75 4.34 4.07 1m9oA3 ALA 28 HB3 0.05 0.08 -0.01 -0.04 1.41 1.49 1m9oA3 LYS 29 H 0.13 0.53 -0.85 -0.55 8.42 7.68 1m9oA3 LYS 29 HA 0.05 0.18 0.84 -0.75 4.32 4.64 1m9oA3 LYS 29 HB2 0.06 0.04 -0.07 -0.04 1.87 1.85 1m9oA3 LYS 29 HB3 0.07 -0.04 -0.06 -0.04 1.79 1.72 1m9oA3 LYS 29 HG2 -0.02 -0.08 0.09 -0.04 1.46 1.41 1m9oA3 LYS 29 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 1m9oA3 LYS 29 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1m9oA3 LYS 29 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1m9oA3 LYS 29 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1m9oA3 LYS 29 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1m9oA3 CYS 30 H 0.15 0.03 -0.12 -0.55 8.50 8.02 1m9oA3 CYS 30 HA 0.33 -0.03 0.46 -0.75 4.58 4.59 1m9oA3 CYS 30 HB2 -0.40 -0.06 -0.21 -0.04 2.97 2.26 1m9oA3 CYS 30 HB3 0.37 -0.18 -0.22 -0.04 2.97 2.90 1m9oA3 GLN 31 H 0.22 -0.07 0.16 -0.55 8.47 8.23 1m9oA3 GLN 31 HA -0.15 0.25 0.80 -0.75 4.36 4.50 1m9oA3 GLN 31 HB2 0.24 0.07 -0.00 -0.04 2.15 2.42 1m9oA3 GLN 31 HB3 0.43 -0.05 -0.06 -0.04 2.02 2.29 1m9oA3 GLN 31 HG2 -0.13 -0.01 0.04 -0.04 2.40 2.25 1m9oA3 GLN 31 HG3 -0.05 0.11 -0.05 -0.04 2.39 2.36 1m9oA3 GLN 31 HE21 0.17 -0.00 -0.03 -0.04 6.97 7.07 1m9oA3 GLN 31 HE22 0.11 0.11 -0.13 -0.04 7.69 7.74 1m9oA3 PHE 32 H 0.19 -0.10 -0.06 -0.55 8.34 7.82 1m9oA3 PHE 32 HA -0.06 0.26 0.02 -0.75 4.62 4.08 1m9oA3 PHE 32 HB2 0.12 -0.11 -0.00 -0.04 3.15 3.12 1m9oA3 PHE 32 HB3 0.03 -0.23 -0.12 -0.04 3.06 2.70 1m9oA3 PHE 32 HD2 0.11 0.01 -0.39 -0.04 7.28 6.96 1m9oA3 PHE 32 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 1m9oA3 PHE 32 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1m9oA3 ALA 33 H 0.35 0.15 0.04 -0.55 8.40 8.39 1m9oA3 ALA 33 HA 0.03 0.05 0.31 -0.75 4.34 3.98 1m9oA3 ALA 33 HB3 -0.11 0.05 0.08 -0.04 1.41 1.38 1m9oA3 HIS 34 H -0.08 0.15 -0.02 -0.55 8.41 7.92 1m9oA3 HIS 34 HA -0.39 0.03 0.51 -0.75 4.63 4.03 1m9oA3 HIS 34 HB2 -0.48 0.27 -0.21 -0.04 3.26 2.80 1m9oA3 HIS 34 HB3 -1.99 -0.30 0.26 -0.04 3.20 1.13 1m9oA3 HIS 34 HD2 -0.01 -0.17 0.01 -0.04 6.97 6.76 1m9oA3 HIS 34 HE1 0.10 -0.28 -0.25 -0.04 7.75 7.27 1m9oA3 GLY 35 H -0.92 -0.01 0.20 -0.55 8.43 7.15 1m9oA3 GLY 35 HA2 0.16 0.14 0.42 -0.51 4.01 4.22 1m9oA3 GLY 35 HA3 -0.07 -0.16 0.51 -0.51 4.01 3.78 1m9oA3 LEU 36 H -0.03 -0.05 0.16 -0.55 8.37 7.90 1m9oA3 LEU 36 HA 0.01 0.31 0.83 -0.75 4.35 4.75 1m9oA3 LEU 36 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 1m9oA3 LEU 36 HB3 0.01 0.11 0.04 -0.04 1.64 1.77 1m9oA3 LEU 36 HG 0.01 -0.16 0.16 -0.04 1.64 1.61 1m9oA3 LEU 36 HD13 0.00 0.01 0.09 -0.04 0.93 0.99 1m9oA3 LEU 36 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 1m9oA3 GLY 37 H -0.01 -0.02 0.11 -0.55 8.43 7.96 1m9oA3 GLY 37 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1m9oA3 GLY 37 HA3 0.02 -0.19 0.39 -0.51 4.01 3.72 1m9oA3 GLU 38 H 0.02 0.07 -0.06 -0.55 8.60 8.08 1m9oA3 GLU 38 HA 0.02 0.24 0.78 -0.75 4.29 4.58 1m9oA3 GLU 38 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1m9oA3 GLU 38 HB3 0.01 0.33 0.12 -0.04 1.99 2.41 1m9oA3 GLU 38 HG2 0.01 0.18 -0.77 -0.04 2.34 1.71 1m9oA3 GLU 38 HG3 0.01 -0.14 -0.25 -0.04 2.34 1.91 1m9oA3 LEU 39 H 0.05 0.49 -0.11 -0.55 8.37 8.26 1m9oA3 LEU 39 HA 0.03 0.04 0.39 -0.75 4.35 4.06 1m9oA3 LEU 39 HB2 0.09 0.07 0.11 -0.04 1.64 1.87 1m9oA3 LEU 39 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 1m9oA3 LEU 39 HG 0.06 -0.19 0.03 -0.04 1.64 1.50 1m9oA3 LEU 39 HD13 0.16 0.05 -0.12 -0.04 0.93 0.99 1m9oA3 LEU 39 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 1m9oA3 ARG 40 H 0.03 0.07 -0.37 -0.55 8.46 7.63 1m9oA3 ARG 40 HA 0.01 0.21 0.79 -0.75 4.34 4.60 1m9oA3 ARG 40 HB2 0.00 0.02 0.13 -0.04 1.90 2.02 1m9oA3 ARG 40 HB3 0.01 0.02 -0.12 -0.04 1.80 1.68 1m9oA3 ARG 40 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 1m9oA3 ARG 40 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.46 1m9oA3 ARG 40 HD2 -0.01 0.01 0.12 -0.04 3.22 3.30 1m9oA3 ARG 40 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1m9oA3 GLN 41 H 0.01 0.38 -0.47 -0.55 8.47 7.85 1m9oA3 GLN 41 HA 0.00 0.13 0.65 -0.75 4.36 4.39 1m9oA3 GLN 41 HB2 0.01 -0.12 0.08 -0.04 2.15 2.08 1m9oA3 GLN 41 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 1m9oA3 GLN 41 HG2 -0.00 0.42 -0.25 -0.04 2.40 2.53 1m9oA3 GLN 41 HG3 0.00 -0.10 -0.17 -0.04 2.39 2.09 1m9oA3 GLN 41 HE21 -0.00 0.06 0.10 -0.04 6.97 7.09 1m9oA3 GLN 41 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1m9oA3 ALA 42 H 0.01 0.07 -0.05 -0.55 8.40 7.89 1m9oA3 ALA 42 HA 0.01 0.06 0.30 -0.75 4.34 3.95 1m9oA3 ALA 42 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1m9oA3 ASN 43 H 0.01 0.06 0.06 -0.55 8.53 8.11 1m9oA3 ASN 43 HA 0.01 0.15 0.24 -0.75 4.76 4.40 1m9oA3 ASN 43 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 1m9oA3 ASN 43 HB3 0.00 0.02 0.07 -0.04 2.79 2.84 1m9oA3 ASN 43 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1m9oA3 ASN 43 HD22 0.00 0.00 0.02 -0.04 7.74 7.72