============================================================================= 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 60.839 -8.175 -6.049 -99.200 -91.000 TYR 15 0.840 67.205 5.657 2.903 -99.200 -91.000 TYR 23 0.840 61.763 2.951 -4.678 -99.200 -91.000 PHE 29 1.000 64.922 -5.876 -2.242 -99.200 -91.000 HIS 31 0.900 64.225 3.049 1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9oA12 MET 4 H 0.00 0.18 -0.01 -0.55 8.47 8.10 1m9oA12 MET 4 HA 0.00 -0.08 0.20 -0.75 4.52 3.90 1m9oA12 MET 4 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1m9oA12 MET 4 HB3 0.01 -0.03 0.09 -0.04 2.03 2.06 1m9oA12 MET 4 HG2 0.01 0.01 -0.16 -0.04 2.63 2.45 1m9oA12 MET 4 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.51 1m9oA12 MET 4 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1m9oA12 THR 5 H 0.00 0.12 0.08 -0.55 8.28 7.94 1m9oA12 THR 5 HA 0.00 0.11 0.69 -0.75 4.39 4.45 1m9oA12 THR 5 HB 0.00 0.10 -0.08 -0.04 4.32 4.30 1m9oA12 THR 5 HG23 0.00 0.02 0.02 -0.04 1.22 1.21 1m9oA12 THR 6 H 0.01 0.14 0.18 -0.55 8.28 8.05 1m9oA12 THR 6 HA 0.01 0.07 0.61 -0.75 4.39 4.33 1m9oA12 THR 6 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1m9oA12 THR 6 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1m9oA12 SER 7 H 0.01 0.04 0.10 -0.55 8.46 8.07 1m9oA12 SER 7 HA 0.00 0.17 0.63 -0.75 4.49 4.53 1m9oA12 SER 7 HB2 0.00 -0.06 0.02 -0.04 3.95 3.88 1m9oA12 SER 7 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 1m9oA12 SER 8 H 0.01 0.11 0.12 -0.55 8.46 8.15 1m9oA12 SER 8 HA -0.02 0.23 0.74 -0.75 4.49 4.69 1m9oA12 SER 8 HB2 -0.03 0.05 0.18 -0.04 3.95 4.11 1m9oA12 SER 8 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1m9oA12 ARG 9 H 0.01 0.19 -0.61 -0.55 8.46 7.49 1m9oA12 ARG 9 HA 0.10 -0.00 0.36 -0.75 4.34 4.05 1m9oA12 ARG 9 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1m9oA12 ARG 9 HB3 0.01 0.23 -0.02 -0.04 1.80 1.98 1m9oA12 ARG 9 HG2 0.09 -0.07 0.13 -0.04 1.67 1.79 1m9oA12 ARG 9 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1m9oA12 ARG 9 HD2 0.03 0.17 -0.02 -0.04 3.22 3.36 1m9oA12 ARG 9 HD3 0.09 -0.07 0.03 -0.04 3.22 3.23 1m9oA12 TYR 10 H 0.22 0.01 0.13 -0.55 8.29 8.09 1m9oA12 TYR 10 HA -0.15 0.13 0.47 -0.75 4.56 4.25 1m9oA12 TYR 10 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 1m9oA12 TYR 10 HB3 -0.61 -0.18 0.18 -0.04 2.98 2.32 1m9oA12 TYR 10 HD2 0.15 -0.07 -0.00 -0.04 7.15 7.19 1m9oA12 TYR 10 HE2 0.04 0.01 -0.00 -0.04 6.85 6.87 1m9oA12 LYS 11 H -0.70 0.01 0.09 -0.55 8.42 7.27 1m9oA12 LYS 11 HA -0.28 0.20 0.38 -0.75 4.32 3.87 1m9oA12 LYS 11 HB2 -0.52 -0.14 0.09 -0.04 1.87 1.26 1m9oA12 LYS 11 HB3 -0.15 0.02 0.17 -0.04 1.79 1.79 1m9oA12 LYS 11 HG2 -0.19 0.13 0.05 -0.04 1.46 1.42 1m9oA12 LYS 11 HG3 -0.26 0.01 0.09 -0.04 1.46 1.25 1m9oA12 LYS 11 HD2 0.25 -0.06 0.05 -0.04 1.69 1.88 1m9oA12 LYS 11 HD3 0.14 -0.14 0.09 -0.04 1.68 1.72 1m9oA12 LYS 11 HE2 -0.02 0.09 0.02 -0.04 2.99 3.04 1m9oA12 LYS 11 HE3 0.10 0.05 0.03 -0.04 2.99 3.13 1m9oA12 THR 12 H -0.13 0.08 0.07 -0.55 8.28 7.74 1m9oA12 THR 12 HA 0.02 0.23 0.72 -0.75 4.39 4.61 1m9oA12 THR 12 HB -0.04 0.22 -0.12 -0.04 4.32 4.34 1m9oA12 THR 12 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 1m9oA12 GLU 13 H 0.34 0.02 -0.05 -0.55 8.60 8.37 1m9oA12 GLU 13 HA 0.10 0.19 0.92 -0.75 4.29 4.74 1m9oA12 GLU 13 HB2 0.15 -0.16 -0.17 -0.04 2.09 1.87 1m9oA12 GLU 13 HB3 0.09 0.08 -0.58 -0.04 1.99 1.54 1m9oA12 GLU 13 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.14 1m9oA12 GLU 13 HG3 0.04 0.51 0.19 -0.04 2.34 3.04 1m9oA12 LEU 14 H -0.01 0.19 -0.02 -0.55 8.37 7.98 1m9oA12 LEU 14 HA -0.18 0.18 0.35 -0.75 4.35 3.94 1m9oA12 LEU 14 HB2 -0.08 0.04 -0.15 -0.04 1.64 1.41 1m9oA12 LEU 14 HB3 -0.10 0.25 0.02 -0.04 1.64 1.78 1m9oA12 LEU 14 HG -0.02 0.09 -0.17 -0.04 1.64 1.50 1m9oA12 LEU 14 HD13 0.04 0.06 -0.34 -0.04 0.93 0.65 1m9oA12 LEU 14 HD23 -0.03 -0.05 0.01 -0.04 0.89 0.78 1m9oA12 CYS 15 H -0.17 0.30 -0.05 -0.55 8.50 8.02 1m9oA12 CYS 15 HA 0.14 -0.06 0.49 -0.75 4.58 4.39 1m9oA12 CYS 15 HB2 -0.20 0.08 -0.02 -0.04 2.97 2.79 1m9oA12 CYS 15 HB3 -0.02 0.13 0.17 -0.04 2.97 3.21 1m9oA12 ARG 16 H -0.06 0.23 0.25 -0.55 8.46 8.33 1m9oA12 ARG 16 HA 0.02 0.25 0.44 -0.75 4.34 4.28 1m9oA12 ARG 16 HB2 -0.05 -0.12 0.30 -0.04 1.90 1.99 1m9oA12 ARG 16 HB3 0.03 0.04 0.23 -0.04 1.80 2.07 1m9oA12 ARG 16 HG2 -0.02 0.04 -0.08 -0.04 1.67 1.57 1m9oA12 ARG 16 HG3 -0.01 -0.13 0.09 -0.04 1.67 1.57 1m9oA12 ARG 16 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 1m9oA12 ARG 16 HD3 0.00 0.07 -0.03 -0.04 3.22 3.22 1m9oA12 THR 17 H 0.13 0.10 0.19 -0.55 8.28 8.15 1m9oA12 THR 17 HA 0.08 0.25 0.51 -0.75 4.39 4.47 1m9oA12 THR 17 HB 0.08 0.05 0.12 -0.04 4.32 4.53 1m9oA12 THR 17 HG23 0.21 -0.01 -0.03 -0.04 1.22 1.35 1m9oA12 TYR 18 H 0.47 -0.05 -0.20 -0.55 8.29 7.95 1m9oA12 TYR 18 HA -0.06 0.04 0.26 -0.75 4.56 4.04 1m9oA12 TYR 18 HB2 0.21 -0.04 0.01 -0.04 3.06 3.20 1m9oA12 TYR 18 HB3 -0.21 0.06 -0.01 -0.04 2.98 2.78 1m9oA12 TYR 18 HD2 -0.95 -0.10 0.14 -0.04 7.15 6.21 1m9oA12 TYR 18 HE2 -0.19 0.14 0.02 -0.04 6.85 6.77 1m9oA12 SER 19 H 0.21 0.18 -0.56 -0.55 8.46 7.74 1m9oA12 SER 19 HA 0.12 0.02 0.29 -0.75 4.49 4.16 1m9oA12 SER 19 HB2 0.08 0.03 0.07 -0.04 3.95 4.09 1m9oA12 SER 19 HB3 0.07 0.15 -0.03 -0.04 3.93 4.08 1m9oA12 GLU 20 H 0.07 0.30 -0.99 -0.55 8.60 7.43 1m9oA12 GLU 20 HA 0.02 0.20 0.77 -0.75 4.29 4.53 1m9oA12 GLU 20 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1m9oA12 GLU 20 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 1m9oA12 GLU 20 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1m9oA12 GLU 20 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.27 1m9oA12 SER 21 H 0.02 0.25 -0.48 -0.55 8.46 7.71 1m9oA12 SER 21 HA -0.02 -0.01 0.27 -0.75 4.49 3.97 1m9oA12 SER 21 HB2 -0.00 -0.03 -0.34 -0.04 3.95 3.54 1m9oA12 SER 21 HB3 -0.02 0.11 0.18 -0.04 3.93 4.15 1m9oA12 GLY 22 H -0.04 0.17 -0.38 -0.55 8.43 7.63 1m9oA12 GLY 22 HA2 -0.10 0.17 0.35 -0.51 4.01 3.92 1m9oA12 GLY 22 HA3 -0.12 -0.07 0.11 -0.51 4.01 3.42 1m9oA12 ARG 23 H -0.23 0.08 -0.47 -0.55 8.46 7.29 1m9oA12 ARG 23 HA -0.26 0.19 0.27 -0.75 4.34 3.78 1m9oA12 ARG 23 HB2 -0.68 0.43 -0.03 -0.04 1.90 1.58 1m9oA12 ARG 23 HB3 -1.70 -0.41 -0.04 -0.04 1.80 -0.40 1m9oA12 ARG 23 HG2 -0.26 0.09 -0.05 -0.04 1.67 1.41 1m9oA12 ARG 23 HG3 -0.36 0.04 -0.03 -0.04 1.67 1.28 1m9oA12 ARG 23 HD2 -0.11 0.05 -0.13 -0.04 3.22 2.98 1m9oA12 ARG 23 HD3 -0.41 -0.34 -0.33 -0.04 3.22 2.10 1m9oA12 CYS 24 H -0.79 -0.01 0.02 -0.55 8.50 7.17 1m9oA12 CYS 24 HA -0.73 -0.08 0.33 -0.75 4.58 3.34 1m9oA12 CYS 24 HB2 0.00 0.31 -0.19 -0.04 2.97 3.05 1m9oA12 CYS 24 HB3 0.16 -0.11 0.18 -0.04 2.97 3.16 1m9oA12 ARG 25 H -0.33 0.05 0.08 -0.55 8.46 7.70 1m9oA12 ARG 25 HA -0.07 0.14 0.26 -0.75 4.34 3.91 1m9oA12 ARG 25 HB2 0.08 -0.06 0.03 -0.04 1.90 1.90 1m9oA12 ARG 25 HB3 0.02 0.32 0.00 -0.04 1.80 2.10 1m9oA12 ARG 25 HG2 -0.31 -0.03 -0.10 -0.04 1.67 1.18 1m9oA12 ARG 25 HG3 -0.59 0.03 0.02 -0.04 1.67 1.09 1m9oA12 ARG 25 HD2 -0.10 0.03 0.02 -0.04 3.22 3.12 1m9oA12 ARG 25 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.11 1m9oA12 TYR 26 H 0.48 -0.14 -0.85 -0.55 8.29 7.24 1m9oA12 TYR 26 HA 0.11 0.27 0.58 -0.75 4.56 4.77 1m9oA12 TYR 26 HB2 0.12 -0.20 -0.13 -0.04 3.06 2.82 1m9oA12 TYR 26 HB3 0.09 0.06 -0.25 -0.04 2.98 2.84 1m9oA12 TYR 26 HD2 0.09 -0.08 0.03 -0.04 7.15 7.15 1m9oA12 TYR 26 HE2 0.07 -0.05 0.01 -0.04 6.85 6.83 1m9oA12 GLY 27 H 0.18 0.59 -0.06 -0.55 8.43 8.59 1m9oA12 GLY 27 HA2 0.17 -0.12 0.36 -0.51 4.01 3.91 1m9oA12 GLY 27 HA3 0.10 0.18 0.36 -0.51 4.01 4.14 1m9oA12 ALA 28 H 0.10 0.08 0.17 -0.55 8.40 8.21 1m9oA12 ALA 28 HA 0.05 0.02 0.42 -0.75 4.34 4.07 1m9oA12 ALA 28 HB3 0.04 0.08 -0.04 -0.04 1.41 1.45 1m9oA12 LYS 29 H 0.12 0.57 -0.93 -0.55 8.42 7.62 1m9oA12 LYS 29 HA 0.03 0.18 0.87 -0.75 4.32 4.65 1m9oA12 LYS 29 HB2 0.05 0.04 -0.06 -0.04 1.87 1.86 1m9oA12 LYS 29 HB3 0.05 -0.05 -0.05 -0.04 1.79 1.70 1m9oA12 LYS 29 HG2 -0.06 -0.08 0.08 -0.04 1.46 1.36 1m9oA12 LYS 29 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1m9oA12 LYS 29 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1m9oA12 LYS 29 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1m9oA12 LYS 29 HE2 0.02 0.05 -0.03 -0.04 2.99 2.98 1m9oA12 LYS 29 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1m9oA12 CYS 30 H 0.12 0.04 -0.13 -0.55 8.50 7.98 1m9oA12 CYS 30 HA 0.23 -0.02 0.42 -0.75 4.58 4.46 1m9oA12 CYS 30 HB2 -0.54 -0.03 -0.25 -0.04 2.97 2.11 1m9oA12 CYS 30 HB3 0.24 -0.16 -0.21 -0.04 2.97 2.79 1m9oA12 GLN 31 H 0.14 0.00 0.17 -0.55 8.47 8.24 1m9oA12 GLN 31 HA -0.17 0.24 0.81 -0.75 4.36 4.49 1m9oA12 GLN 31 HB2 0.34 -0.04 -0.01 -0.04 2.15 2.40 1m9oA12 GLN 31 HB3 0.09 0.10 -0.00 -0.04 2.02 2.17 1m9oA12 GLN 31 HG2 0.11 0.28 0.06 -0.04 2.40 2.80 1m9oA12 GLN 31 HG3 0.29 -0.20 0.11 -0.04 2.39 2.54 1m9oA12 GLN 31 HE21 0.45 -0.14 -0.02 -0.04 6.97 7.22 1m9oA12 GLN 31 HE22 0.10 0.03 0.02 -0.04 7.69 7.80 1m9oA12 PHE 32 H 0.17 -0.07 -0.08 -0.55 8.34 7.80 1m9oA12 PHE 32 HA -0.05 0.23 -0.05 -0.75 4.62 3.99 1m9oA12 PHE 32 HB2 0.08 -0.09 0.03 -0.04 3.15 3.13 1m9oA12 PHE 32 HB3 0.02 -0.26 -0.04 -0.04 3.06 2.74 1m9oA12 PHE 32 HD2 0.08 -0.02 -0.21 -0.04 7.28 7.08 1m9oA12 PHE 32 HE2 0.12 0.01 -0.07 -0.04 7.38 7.40 1m9oA12 PHE 32 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1m9oA12 ALA 33 H 0.32 0.14 0.04 -0.55 8.40 8.35 1m9oA12 ALA 33 HA 0.08 0.08 0.32 -0.75 4.34 4.07 1m9oA12 ALA 33 HB3 0.08 0.04 0.08 -0.04 1.41 1.56 1m9oA12 HIS 34 H -0.02 0.21 0.05 -0.55 8.41 8.10 1m9oA12 HIS 34 HA -0.30 0.01 0.51 -0.75 4.63 4.09 1m9oA12 HIS 34 HB2 -0.30 0.38 -0.32 -0.04 3.26 2.97 1m9oA12 HIS 34 HB3 -1.13 -0.51 0.29 -0.04 3.20 1.81 1m9oA12 HIS 34 HD2 0.01 -0.19 0.03 -0.04 6.97 6.77 1m9oA12 HIS 34 HE1 0.15 -0.33 -0.27 -0.04 7.75 7.25 1m9oA12 GLY 35 H -1.57 -0.08 0.19 -0.55 8.43 6.42 1m9oA12 GLY 35 HA2 0.12 0.13 0.38 -0.51 4.01 4.14 1m9oA12 GLY 35 HA3 -0.14 -0.19 0.49 -0.51 4.01 3.66 1m9oA12 LEU 36 H -0.06 -0.08 0.09 -0.55 8.37 7.77 1m9oA12 LEU 36 HA -0.00 0.32 0.85 -0.75 4.35 4.77 1m9oA12 LEU 36 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 1m9oA12 LEU 36 HB3 -0.00 -0.15 0.22 -0.04 1.64 1.66 1m9oA12 LEU 36 HG 0.01 0.07 -0.33 -0.04 1.64 1.35 1m9oA12 LEU 36 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 1m9oA12 LEU 36 HD23 0.01 -0.03 0.01 -0.04 0.89 0.83 1m9oA12 GLY 37 H -0.01 0.05 0.10 -0.55 8.43 8.03 1m9oA12 GLY 37 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 1m9oA12 GLY 37 HA3 0.03 -0.12 0.51 -0.51 4.01 3.91 1m9oA12 GLU 38 H 0.02 0.07 0.03 -0.55 8.60 8.18 1m9oA12 GLU 38 HA 0.02 0.32 0.78 -0.75 4.29 4.66 1m9oA12 GLU 38 HB2 0.01 0.04 0.11 -0.04 2.09 2.22 1m9oA12 GLU 38 HB3 0.01 -0.16 0.17 -0.04 1.99 1.97 1m9oA12 GLU 38 HG2 0.01 0.30 -0.87 -0.04 2.34 1.74 1m9oA12 GLU 38 HG3 0.01 -0.07 -0.26 -0.04 2.34 1.97 1m9oA12 LEU 39 H 0.04 0.24 -0.04 -0.55 8.37 8.06 1m9oA12 LEU 39 HA 0.02 0.14 0.55 -0.75 4.35 4.31 1m9oA12 LEU 39 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 1m9oA12 LEU 39 HB3 0.03 0.07 0.09 -0.04 1.64 1.78 1m9oA12 LEU 39 HG 0.03 -0.23 0.00 -0.04 1.64 1.40 1m9oA12 LEU 39 HD13 0.03 0.03 -0.07 -0.04 0.93 0.87 1m9oA12 LEU 39 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1m9oA12 ARG 40 H 0.03 0.06 -0.35 -0.55 8.46 7.65 1m9oA12 ARG 40 HA 0.02 0.25 0.74 -0.75 4.34 4.59 1m9oA12 ARG 40 HB2 0.01 0.06 0.19 -0.04 1.90 2.12 1m9oA12 ARG 40 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 1m9oA12 ARG 40 HG2 0.05 -0.17 -0.03 -0.04 1.67 1.48 1m9oA12 ARG 40 HG3 0.02 0.14 0.08 -0.04 1.67 1.86 1m9oA12 ARG 40 HD2 0.07 0.07 -0.05 -0.04 3.22 3.27 1m9oA12 ARG 40 HD3 0.06 0.01 -0.24 -0.04 3.22 3.02 1m9oA12 GLN 41 H 0.01 0.20 -0.33 -0.55 8.47 7.81 1m9oA12 GLN 41 HA 0.00 0.22 0.63 -0.75 4.36 4.46 1m9oA12 GLN 41 HB2 0.01 -0.11 0.07 -0.04 2.15 2.07 1m9oA12 GLN 41 HB3 0.00 -0.08 0.03 -0.04 2.02 1.93 1m9oA12 GLN 41 HG2 -0.00 0.37 -0.38 -0.04 2.40 2.35 1m9oA12 GLN 41 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.30 1m9oA12 GLN 41 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1m9oA12 GLN 41 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1m9oA12 ALA 42 H 0.01 0.17 0.15 -0.55 8.40 8.17 1m9oA12 ALA 42 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1m9oA12 ALA 42 HB3 0.01 0.08 -0.03 -0.04 1.41 1.42 1m9oA12 ASN 43 H 0.00 -0.04 -0.63 -0.55 8.53 7.32 1m9oA12 ASN 43 HA 0.00 0.23 0.45 -0.75 4.76 4.68 1m9oA12 ASN 43 HB2 0.00 -0.04 -0.03 -0.04 2.88 2.76 1m9oA12 ASN 43 HB3 0.00 0.01 0.02 -0.04 2.79 2.78 1m9oA12 ASN 43 HD21 0.00 -0.02 0.01 -0.04 7.03 6.97 1m9oA12 ASN 43 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69