============================================================================= 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 60.426 -6.400 -5.646 -99.200 -91.000 TYR 15 0.840 67.297 5.515 2.978 -99.200 -91.000 TYR 23 0.840 61.747 2.160 -4.572 -99.200 -91.000 PHE 29 1.000 65.038 -6.105 -1.901 -99.200 -91.000 HIS 31 0.900 64.294 2.816 1.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9oA13 MET 4 H 0.00 0.28 0.11 -0.55 8.47 8.31 1m9oA13 MET 4 HA 0.00 -0.11 0.15 -0.75 4.52 3.81 1m9oA13 MET 4 HB2 0.00 0.01 -0.00 -0.04 2.15 2.12 1m9oA13 MET 4 HB3 0.00 -0.03 -0.05 -0.04 2.03 1.91 1m9oA13 MET 4 HG2 0.00 0.00 0.03 -0.04 2.63 2.62 1m9oA13 MET 4 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1m9oA13 MET 4 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1m9oA13 THR 5 H 0.01 0.09 -0.12 -0.55 8.28 7.71 1m9oA13 THR 5 HA 0.01 0.13 0.46 -0.75 4.39 4.24 1m9oA13 THR 5 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1m9oA13 THR 5 HG23 0.01 0.11 0.13 -0.04 1.22 1.43 1m9oA13 THR 6 H 0.02 0.22 0.05 -0.55 8.28 8.02 1m9oA13 THR 6 HA 0.03 0.18 0.99 -0.75 4.39 4.84 1m9oA13 THR 6 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1m9oA13 THR 6 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 1m9oA13 SER 7 H 0.01 0.30 0.02 -0.55 8.46 8.24 1m9oA13 SER 7 HA 0.00 0.17 0.60 -0.75 4.49 4.50 1m9oA13 SER 7 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1m9oA13 SER 7 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.86 1m9oA13 SER 8 H 0.00 -0.33 -0.27 -0.55 8.46 7.32 1m9oA13 SER 8 HA -0.01 0.11 0.40 -0.75 4.49 4.23 1m9oA13 SER 8 HB2 -0.03 -0.12 -0.37 -0.04 3.95 3.39 1m9oA13 SER 8 HB3 -0.04 0.13 -0.05 -0.04 3.93 3.92 1m9oA13 ARG 9 H 0.01 -0.36 0.09 -0.55 8.46 7.65 1m9oA13 ARG 9 HA 0.10 -0.04 0.35 -0.75 4.34 3.99 1m9oA13 ARG 9 HB2 0.01 0.03 -0.46 -0.04 1.90 1.43 1m9oA13 ARG 9 HB3 -0.01 0.16 0.20 -0.04 1.80 2.12 1m9oA13 ARG 9 HG2 0.09 -0.05 0.11 -0.04 1.67 1.78 1m9oA13 ARG 9 HG3 0.04 0.02 -0.00 -0.04 1.67 1.68 1m9oA13 ARG 9 HD2 0.06 0.05 0.06 -0.04 3.22 3.35 1m9oA13 ARG 9 HD3 0.10 -0.02 0.05 -0.04 3.22 3.30 1m9oA13 TYR 10 H 0.17 0.05 0.13 -0.55 8.29 8.08 1m9oA13 TYR 10 HA -0.13 0.10 0.49 -0.75 4.56 4.26 1m9oA13 TYR 10 HB2 -0.04 0.04 0.15 -0.04 3.06 3.17 1m9oA13 TYR 10 HB3 -0.56 -0.22 0.18 -0.04 2.98 2.33 1m9oA13 TYR 10 HD2 0.17 -0.13 -0.05 -0.04 7.15 7.10 1m9oA13 TYR 10 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1m9oA13 LYS 11 H -0.42 -0.03 0.09 -0.55 8.42 7.50 1m9oA13 LYS 11 HA -0.22 0.25 0.49 -0.75 4.32 4.08 1m9oA13 LYS 11 HB2 -0.02 -0.19 0.08 -0.04 1.87 1.70 1m9oA13 LYS 11 HB3 -0.05 0.08 0.15 -0.04 1.79 1.94 1m9oA13 LYS 11 HG2 -0.08 0.02 0.09 -0.04 1.46 1.45 1m9oA13 LYS 11 HG3 0.24 -0.21 0.09 -0.04 1.46 1.55 1m9oA13 LYS 11 HD2 0.21 -0.05 0.06 -0.04 1.69 1.87 1m9oA13 LYS 11 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 1m9oA13 LYS 11 HE2 -0.08 0.06 -0.04 -0.04 2.99 2.89 1m9oA13 LYS 11 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1m9oA13 THR 12 H -0.08 0.14 0.02 -0.55 8.28 7.81 1m9oA13 THR 12 HA -0.01 0.26 0.78 -0.75 4.39 4.66 1m9oA13 THR 12 HB -0.05 0.16 -0.10 -0.04 4.32 4.29 1m9oA13 THR 12 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.20 1m9oA13 GLU 13 H 0.39 0.05 -0.18 -0.55 8.60 8.32 1m9oA13 GLU 13 HA 0.09 0.12 0.86 -0.75 4.29 4.60 1m9oA13 GLU 13 HB2 0.15 -0.19 -0.33 -0.04 2.09 1.68 1m9oA13 GLU 13 HB3 0.07 0.22 -0.50 -0.04 1.99 1.74 1m9oA13 GLU 13 HG2 -0.01 0.09 -0.26 -0.04 2.34 2.11 1m9oA13 GLU 13 HG3 0.03 0.51 0.23 -0.04 2.34 3.07 1m9oA13 LEU 14 H -0.02 0.22 -0.04 -0.55 8.37 7.99 1m9oA13 LEU 14 HA -0.14 0.16 0.50 -0.75 4.35 4.12 1m9oA13 LEU 14 HB2 -0.06 0.04 -0.20 -0.04 1.64 1.39 1m9oA13 LEU 14 HB3 -0.05 0.17 -0.03 -0.04 1.64 1.69 1m9oA13 LEU 14 HG -0.01 0.07 -0.09 -0.04 1.64 1.57 1m9oA13 LEU 14 HD13 0.03 -0.04 -0.28 -0.04 0.93 0.59 1m9oA13 LEU 14 HD23 -0.04 -0.06 0.17 -0.04 0.89 0.92 1m9oA13 CYS 15 H -0.19 0.27 -0.08 -0.55 8.50 7.95 1m9oA13 CYS 15 HA 0.14 -0.12 0.41 -0.75 4.58 4.26 1m9oA13 CYS 15 HB2 -0.35 0.03 -0.05 -0.04 2.97 2.56 1m9oA13 CYS 15 HB3 -0.07 0.13 0.14 -0.04 2.97 3.13 1m9oA13 ARG 16 H -0.07 0.18 0.41 -0.55 8.46 8.43 1m9oA13 ARG 16 HA 0.02 0.26 0.55 -0.75 4.34 4.41 1m9oA13 ARG 16 HB2 -0.04 -0.02 0.34 -0.04 1.90 2.14 1m9oA13 ARG 16 HB3 0.04 -0.03 0.25 -0.04 1.80 2.01 1m9oA13 ARG 16 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 1m9oA13 ARG 16 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 1m9oA13 ARG 16 HD2 -0.01 0.01 0.04 -0.04 3.22 3.21 1m9oA13 ARG 16 HD3 -0.02 0.05 0.08 -0.04 3.22 3.29 1m9oA13 THR 17 H 0.13 0.19 0.22 -0.55 8.28 8.27 1m9oA13 THR 17 HA 0.08 0.22 0.47 -0.75 4.39 4.41 1m9oA13 THR 17 HB 0.08 0.09 0.15 -0.04 4.32 4.61 1m9oA13 THR 17 HG23 0.20 -0.02 0.04 -0.04 1.22 1.41 1m9oA13 TYR 18 H 0.49 -0.00 -0.27 -0.55 8.29 7.96 1m9oA13 TYR 18 HA -0.06 -0.20 0.41 -0.75 4.56 3.97 1m9oA13 TYR 18 HB2 0.22 0.00 0.04 -0.04 3.06 3.28 1m9oA13 TYR 18 HB3 -0.16 0.12 0.00 -0.04 2.98 2.90 1m9oA13 TYR 18 HD2 -0.93 -0.03 0.21 -0.04 7.15 6.36 1m9oA13 TYR 18 HE2 -0.19 0.16 0.08 -0.04 6.85 6.86 1m9oA13 SER 19 H 0.22 0.20 -0.43 -0.55 8.46 7.89 1m9oA13 SER 19 HA 0.12 0.04 0.29 -0.75 4.49 4.19 1m9oA13 SER 19 HB2 0.05 0.03 0.03 -0.04 3.95 4.03 1m9oA13 SER 19 HB3 0.09 0.02 0.04 -0.04 3.93 4.04 1m9oA13 GLU 20 H 0.07 0.11 -0.47 -0.55 8.60 7.77 1m9oA13 GLU 20 HA 0.03 0.07 0.39 -0.75 4.29 4.03 1m9oA13 GLU 20 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 1m9oA13 GLU 20 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 1m9oA13 GLU 20 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1m9oA13 GLU 20 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 1m9oA13 SER 21 H 0.02 -0.09 -0.14 -0.55 8.46 7.70 1m9oA13 SER 21 HA -0.01 0.06 0.16 -0.75 4.49 3.94 1m9oA13 SER 21 HB2 -0.02 -0.04 0.20 -0.04 3.95 4.04 1m9oA13 SER 21 HB3 -0.00 0.20 0.48 -0.04 3.93 4.57 1m9oA13 GLY 22 H -0.03 -0.01 0.16 -0.55 8.43 8.00 1m9oA13 GLY 22 HA2 -0.11 0.14 0.36 -0.51 4.01 3.88 1m9oA13 GLY 22 HA3 -0.20 -0.22 0.23 -0.51 4.01 3.31 1m9oA13 ARG 23 H -0.74 -0.21 0.09 -0.55 8.46 7.04 1m9oA13 ARG 23 HA -0.28 0.37 0.87 -0.75 4.34 4.55 1m9oA13 ARG 23 HB2 -0.62 0.05 -0.07 -0.04 1.90 1.22 1m9oA13 ARG 23 HB3 -1.42 -0.31 0.11 -0.04 1.80 0.13 1m9oA13 ARG 23 HG2 -0.21 0.13 -0.08 -0.04 1.67 1.48 1m9oA13 ARG 23 HG3 -0.22 0.03 -0.07 -0.04 1.67 1.36 1m9oA13 ARG 23 HD2 -0.12 -0.21 -0.18 -0.04 3.22 2.67 1m9oA13 ARG 23 HD3 -0.16 0.09 -1.04 -0.04 3.22 2.06 1m9oA13 CYS 24 H -1.00 -0.12 0.12 -0.55 8.50 6.94 1m9oA13 CYS 24 HA -0.69 -0.09 0.33 -0.75 4.58 3.38 1m9oA13 CYS 24 HB2 -0.00 0.39 -0.21 -0.04 2.97 3.11 1m9oA13 CYS 24 HB3 0.16 -0.12 0.14 -0.04 2.97 3.11 1m9oA13 ARG 25 H -0.37 0.02 0.10 -0.55 8.46 7.67 1m9oA13 ARG 25 HA -0.03 0.13 0.26 -0.75 4.34 3.94 1m9oA13 ARG 25 HB2 0.05 -0.11 0.01 -0.04 1.90 1.81 1m9oA13 ARG 25 HB3 0.03 0.44 0.00 -0.04 1.80 2.22 1m9oA13 ARG 25 HG2 -0.28 -0.05 -0.10 -0.04 1.67 1.19 1m9oA13 ARG 25 HG3 -0.42 0.04 0.05 -0.04 1.67 1.30 1m9oA13 ARG 25 HD2 -0.06 0.05 0.02 -0.04 3.22 3.19 1m9oA13 ARG 25 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1m9oA13 TYR 26 H 0.49 -0.13 -0.98 -0.55 8.29 7.12 1m9oA13 TYR 26 HA 0.12 0.26 0.57 -0.75 4.56 4.76 1m9oA13 TYR 26 HB2 0.14 -0.20 -0.13 -0.04 3.06 2.83 1m9oA13 TYR 26 HB3 0.10 0.06 -0.43 -0.04 2.98 2.67 1m9oA13 TYR 26 HD2 0.10 -0.10 0.08 -0.04 7.15 7.19 1m9oA13 TYR 26 HE2 0.09 -0.06 0.02 -0.04 6.85 6.85 1m9oA13 GLY 27 H 0.18 0.49 -0.07 -0.55 8.43 8.49 1m9oA13 GLY 27 HA2 0.15 -0.09 0.35 -0.51 4.01 3.92 1m9oA13 GLY 27 HA3 0.10 0.16 0.35 -0.51 4.01 4.12 1m9oA13 ALA 28 H 0.11 0.08 0.18 -0.55 8.40 8.22 1m9oA13 ALA 28 HA 0.05 0.02 0.41 -0.75 4.34 4.06 1m9oA13 ALA 28 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1m9oA13 LYS 29 H 0.12 0.55 -0.79 -0.55 8.42 7.74 1m9oA13 LYS 29 HA 0.03 0.19 0.84 -0.75 4.32 4.63 1m9oA13 LYS 29 HB2 0.03 0.05 -0.10 -0.04 1.87 1.80 1m9oA13 LYS 29 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.65 1m9oA13 LYS 29 HG2 -0.07 -0.08 0.10 -0.04 1.46 1.37 1m9oA13 LYS 29 HG3 -0.00 0.04 0.08 -0.04 1.46 1.53 1m9oA13 LYS 29 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1m9oA13 LYS 29 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1m9oA13 LYS 29 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1m9oA13 LYS 29 HE3 -0.12 -0.04 -0.01 -0.04 2.99 2.78 1m9oA13 CYS 30 H 0.11 0.06 -0.10 -0.55 8.50 8.02 1m9oA13 CYS 30 HA 0.31 -0.01 0.53 -0.75 4.58 4.65 1m9oA13 CYS 30 HB2 -0.53 -0.05 -0.20 -0.04 2.97 2.14 1m9oA13 CYS 30 HB3 0.27 -0.15 -0.17 -0.04 2.97 2.88 1m9oA13 GLN 31 H 0.21 -0.06 0.16 -0.55 8.47 8.24 1m9oA13 GLN 31 HA -0.21 0.25 0.79 -0.75 4.36 4.44 1m9oA13 GLN 31 HB2 0.17 0.08 -0.02 -0.04 2.15 2.33 1m9oA13 GLN 31 HB3 0.29 -0.06 -0.06 -0.04 2.02 2.15 1m9oA13 GLN 31 HG2 -0.23 0.03 0.09 -0.04 2.40 2.25 1m9oA13 GLN 31 HG3 -0.12 0.07 -0.09 -0.04 2.39 2.21 1m9oA13 GLN 31 HE21 -0.46 0.05 -0.02 -0.04 6.97 6.50 1m9oA13 GLN 31 HE22 -0.94 -0.02 -0.00 -0.04 7.69 6.68 1m9oA13 PHE 32 H 0.20 -0.10 -0.05 -0.55 8.34 7.84 1m9oA13 PHE 32 HA -0.04 0.26 0.13 -0.75 4.62 4.22 1m9oA13 PHE 32 HB2 0.15 -0.11 0.04 -0.04 3.15 3.19 1m9oA13 PHE 32 HB3 0.05 -0.26 -0.07 -0.04 3.06 2.74 1m9oA13 PHE 32 HD2 0.15 -0.06 -0.18 -0.04 7.28 7.15 1m9oA13 PHE 32 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1m9oA13 PHE 32 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 1m9oA13 ALA 33 H 0.33 0.13 0.05 -0.55 8.40 8.36 1m9oA13 ALA 33 HA 0.04 0.09 0.34 -0.75 4.34 4.05 1m9oA13 ALA 33 HB3 -0.23 0.04 0.08 -0.04 1.41 1.26 1m9oA13 HIS 34 H -0.02 0.26 0.11 -0.55 8.41 8.22 1m9oA13 HIS 34 HA -0.27 -0.03 0.48 -0.75 4.63 4.05 1m9oA13 HIS 34 HB2 -0.24 0.37 -0.45 -0.04 3.26 2.90 1m9oA13 HIS 34 HB3 -0.84 -0.28 0.14 -0.04 3.20 2.17 1m9oA13 HIS 34 HD2 0.01 -0.16 0.05 -0.04 6.97 6.83 1m9oA13 HIS 34 HE1 0.15 -0.31 -0.26 -0.04 7.75 7.28 1m9oA13 GLY 35 H -2.11 -0.07 0.20 -0.55 8.43 5.90 1m9oA13 GLY 35 HA2 -0.09 0.06 0.42 -0.51 4.01 3.89 1m9oA13 GLY 35 HA3 -0.29 -0.10 0.47 -0.51 4.01 3.58 1m9oA13 LEU 36 H -0.02 0.10 0.25 -0.55 8.37 8.16 1m9oA13 LEU 36 HA -0.00 0.07 0.44 -0.75 4.35 4.10 1m9oA13 LEU 36 HB2 0.00 -0.04 -0.04 -0.04 1.64 1.52 1m9oA13 LEU 36 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.65 1m9oA13 LEU 36 HG 0.00 0.08 -0.04 -0.04 1.64 1.64 1m9oA13 LEU 36 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1m9oA13 LEU 36 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1m9oA13 GLY 37 H -0.02 0.14 0.35 -0.55 8.43 8.36 1m9oA13 GLY 37 HA2 0.01 -0.07 0.42 -0.51 4.01 3.86 1m9oA13 GLY 37 HA3 0.01 -0.18 0.52 -0.51 4.01 3.84 1m9oA13 GLU 38 H 0.02 0.06 0.02 -0.55 8.60 8.15 1m9oA13 GLU 38 HA 0.02 0.30 0.77 -0.75 4.29 4.62 1m9oA13 GLU 38 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 1m9oA13 GLU 38 HB3 0.01 0.11 0.07 -0.04 1.99 2.14 1m9oA13 GLU 38 HG2 0.01 0.27 -0.73 -0.04 2.34 1.85 1m9oA13 GLU 38 HG3 0.01 -0.12 -0.27 -0.04 2.34 1.91 1m9oA13 LEU 39 H 0.05 0.31 -0.13 -0.55 8.37 8.05 1m9oA13 LEU 39 HA 0.03 0.06 0.34 -0.75 4.35 4.03 1m9oA13 LEU 39 HB2 0.09 0.03 -0.05 -0.04 1.64 1.68 1m9oA13 LEU 39 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 1m9oA13 LEU 39 HG 0.06 -0.17 -0.10 -0.04 1.64 1.39 1m9oA13 LEU 39 HD13 0.18 0.02 -0.18 -0.04 0.93 0.91 1m9oA13 LEU 39 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1m9oA13 ARG 40 H 0.02 0.10 -0.56 -0.55 8.46 7.47 1m9oA13 ARG 40 HA 0.01 0.20 0.83 -0.75 4.34 4.63 1m9oA13 ARG 40 HB2 0.00 0.03 0.13 -0.04 1.90 2.02 1m9oA13 ARG 40 HB3 0.01 -0.01 -0.10 -0.04 1.80 1.66 1m9oA13 ARG 40 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.59 1m9oA13 ARG 40 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1m9oA13 ARG 40 HD2 -0.01 -0.01 0.13 -0.04 3.22 3.29 1m9oA13 ARG 40 HD3 -0.02 0.05 0.01 -0.04 3.22 3.21 1m9oA13 GLN 41 H 0.01 0.51 -0.30 -0.55 8.47 8.15 1m9oA13 GLN 41 HA 0.00 0.09 0.48 -0.75 4.36 4.18 1m9oA13 GLN 41 HB2 0.01 -0.08 -0.00 -0.04 2.15 2.03 1m9oA13 GLN 41 HB3 0.00 0.02 0.18 -0.04 2.02 2.18 1m9oA13 GLN 41 HG2 -0.00 0.36 -0.29 -0.04 2.40 2.43 1m9oA13 GLN 41 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.26 1m9oA13 GLN 41 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1m9oA13 GLN 41 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1m9oA13 ALA 42 H 0.01 0.07 -0.01 -0.55 8.40 7.92 1m9oA13 ALA 42 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1m9oA13 ALA 42 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1m9oA13 ASN 43 H 0.00 0.00 -0.04 -0.55 8.53 7.95 1m9oA13 ASN 43 HA 0.00 0.03 0.15 -0.75 4.76 4.19 1m9oA13 ASN 43 HB2 0.00 0.10 -0.67 -0.04 2.88 2.27 1m9oA13 ASN 43 HB3 0.00 0.04 0.10 -0.04 2.79 2.89 1m9oA13 ASN 43 HD21 0.00 0.02 -0.01 -0.04 7.03 7.01 1m9oA13 ASN 43 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67