============================================================================= 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 60.495 -6.544 -5.839 -99.200 -91.000 TYR 15 0.840 67.073 6.091 3.123 -99.200 -91.000 TYR 23 0.840 62.013 2.221 -4.237 -99.200 -91.000 PHE 29 1.000 65.277 -5.962 -2.112 -99.200 -91.000 HIS 31 0.900 64.405 3.003 2.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9oA16 MET 4 H 0.00 0.09 0.04 -0.55 8.47 8.05 1m9oA16 MET 4 HA 0.01 -0.08 0.19 -0.75 4.52 3.89 1m9oA16 MET 4 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 1m9oA16 MET 4 HB3 0.01 0.00 -0.17 -0.04 2.03 1.83 1m9oA16 MET 4 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.58 1m9oA16 MET 4 HG3 0.01 -0.01 0.04 -0.04 2.56 2.55 1m9oA16 MET 4 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1m9oA16 THR 5 H 0.01 0.12 0.07 -0.55 8.28 7.93 1m9oA16 THR 5 HA 0.01 0.09 0.66 -0.75 4.39 4.39 1m9oA16 THR 5 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1m9oA16 THR 5 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1m9oA16 THR 6 H 0.01 0.14 0.20 -0.55 8.28 8.08 1m9oA16 THR 6 HA 0.02 0.09 0.61 -0.75 4.39 4.35 1m9oA16 THR 6 HB 0.03 -0.12 0.07 -0.04 4.32 4.26 1m9oA16 THR 6 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 1m9oA16 SER 7 H 0.02 0.06 0.10 -0.55 8.46 8.09 1m9oA16 SER 7 HA 0.00 0.14 0.49 -0.75 4.49 4.37 1m9oA16 SER 7 HB2 0.00 0.01 0.21 -0.04 3.95 4.13 1m9oA16 SER 7 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 1m9oA16 SER 8 H 0.01 0.05 -0.00 -0.55 8.46 7.97 1m9oA16 SER 8 HA -0.02 0.11 0.47 -0.75 4.49 4.30 1m9oA16 SER 8 HB2 -0.03 0.10 0.03 -0.04 3.95 4.01 1m9oA16 SER 8 HB3 -0.01 0.19 0.17 -0.04 3.93 4.24 1m9oA16 ARG 9 H 0.04 -0.03 0.11 -0.55 8.46 8.04 1m9oA16 ARG 9 HA 0.11 -0.06 0.41 -0.75 4.34 4.05 1m9oA16 ARG 9 HB2 0.03 -0.13 -0.10 -0.04 1.90 1.65 1m9oA16 ARG 9 HB3 -0.01 0.35 0.13 -0.04 1.80 2.23 1m9oA16 ARG 9 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1m9oA16 ARG 9 HG3 0.00 0.15 0.05 -0.04 1.67 1.83 1m9oA16 ARG 9 HD2 0.12 0.01 0.06 -0.04 3.22 3.37 1m9oA16 ARG 9 HD3 0.09 -0.08 0.12 -0.04 3.22 3.31 1m9oA16 TYR 10 H 0.21 0.04 0.13 -0.55 8.29 8.12 1m9oA16 TYR 10 HA -0.13 0.11 0.50 -0.75 4.56 4.29 1m9oA16 TYR 10 HB2 0.09 0.04 0.14 -0.04 3.06 3.29 1m9oA16 TYR 10 HB3 -0.44 -0.18 0.16 -0.04 2.98 2.48 1m9oA16 TYR 10 HD2 0.14 -0.11 -0.05 -0.04 7.15 7.09 1m9oA16 TYR 10 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1m9oA16 LYS 11 H -0.52 -0.00 0.09 -0.55 8.42 7.43 1m9oA16 LYS 11 HA -0.29 0.23 0.46 -0.75 4.32 3.96 1m9oA16 LYS 11 HB2 -0.26 -0.17 0.11 -0.04 1.87 1.51 1m9oA16 LYS 11 HB3 -0.12 -0.01 0.20 -0.04 1.79 1.83 1m9oA16 LYS 11 HG2 -0.16 0.07 0.05 -0.04 1.46 1.37 1m9oA16 LYS 11 HG3 0.09 -0.04 0.05 -0.04 1.46 1.53 1m9oA16 LYS 11 HD2 0.17 0.02 0.01 -0.04 1.69 1.85 1m9oA16 LYS 11 HD3 0.06 -0.08 0.06 -0.04 1.68 1.68 1m9oA16 LYS 11 HE2 -0.07 0.05 0.00 -0.04 2.99 2.94 1m9oA16 LYS 11 HE3 -0.05 0.05 -0.01 -0.04 2.99 2.95 1m9oA16 THR 12 H -0.15 0.08 0.13 -0.55 8.28 7.79 1m9oA16 THR 12 HA 0.04 0.30 0.81 -0.75 4.39 4.79 1m9oA16 THR 12 HB -0.04 0.22 -0.13 -0.04 4.32 4.33 1m9oA16 THR 12 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1m9oA16 GLU 13 H 0.23 -0.11 0.01 -0.55 8.60 8.19 1m9oA16 GLU 13 HA 0.10 0.06 0.89 -0.75 4.29 4.59 1m9oA16 GLU 13 HB2 0.12 -0.32 0.18 -0.04 2.09 2.02 1m9oA16 GLU 13 HB3 0.05 0.43 0.01 -0.04 1.99 2.44 1m9oA16 GLU 13 HG2 -0.00 0.26 -0.63 -0.04 2.34 1.93 1m9oA16 GLU 13 HG3 0.03 0.30 -0.04 -0.04 2.34 2.58 1m9oA16 LEU 14 H -0.02 0.56 0.11 -0.55 8.37 8.47 1m9oA16 LEU 14 HA -0.17 0.09 0.39 -0.75 4.35 3.90 1m9oA16 LEU 14 HB2 -0.09 0.01 -0.13 -0.04 1.64 1.39 1m9oA16 LEU 14 HB3 -0.08 0.15 -0.07 -0.04 1.64 1.60 1m9oA16 LEU 14 HG -0.03 0.00 -0.16 -0.04 1.64 1.42 1m9oA16 LEU 14 HD13 0.02 0.03 -0.22 -0.04 0.93 0.72 1m9oA16 LEU 14 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.73 1m9oA16 CYS 15 H -0.20 0.22 -0.04 -0.55 8.50 7.94 1m9oA16 CYS 15 HA -0.01 -0.08 0.49 -0.75 4.58 4.23 1m9oA16 CYS 15 HB2 -0.27 0.08 -0.01 -0.04 2.97 2.73 1m9oA16 CYS 15 HB3 -0.05 0.10 0.18 -0.04 2.97 3.16 1m9oA16 ARG 16 H -0.08 0.26 0.29 -0.55 8.46 8.37 1m9oA16 ARG 16 HA 0.01 0.22 0.46 -0.75 4.34 4.28 1m9oA16 ARG 16 HB2 -0.07 0.03 0.38 -0.04 1.90 2.20 1m9oA16 ARG 16 HB3 0.03 -0.13 0.27 -0.04 1.80 1.93 1m9oA16 ARG 16 HG2 -0.04 0.16 0.02 -0.04 1.67 1.76 1m9oA16 ARG 16 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1m9oA16 ARG 16 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1m9oA16 ARG 16 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 1m9oA16 THR 17 H 0.13 0.18 0.23 -0.55 8.28 8.26 1m9oA16 THR 17 HA 0.08 0.24 0.53 -0.75 4.39 4.49 1m9oA16 THR 17 HB 0.08 0.08 0.15 -0.04 4.32 4.59 1m9oA16 THR 17 HG23 0.22 -0.01 0.02 -0.04 1.22 1.41 1m9oA16 TYR 18 H 0.46 0.03 -0.24 -0.55 8.29 7.99 1m9oA16 TYR 18 HA -0.06 -0.13 0.46 -0.75 4.56 4.07 1m9oA16 TYR 18 HB2 0.23 0.06 0.04 -0.04 3.06 3.35 1m9oA16 TYR 18 HB3 -0.25 0.10 0.01 -0.04 2.98 2.80 1m9oA16 TYR 18 HD2 -0.83 -0.07 0.21 -0.04 7.15 6.43 1m9oA16 TYR 18 HE2 -0.16 0.14 0.11 -0.04 6.85 6.89 1m9oA16 SER 19 H 0.21 0.23 -0.48 -0.55 8.46 7.87 1m9oA16 SER 19 HA 0.12 0.08 0.29 -0.75 4.49 4.23 1m9oA16 SER 19 HB2 0.09 0.13 0.04 -0.04 3.95 4.17 1m9oA16 SER 19 HB3 0.06 0.06 -0.08 -0.04 3.93 3.93 1m9oA16 GLU 20 H 0.07 0.13 -0.61 -0.55 8.60 7.65 1m9oA16 GLU 20 HA 0.02 0.09 0.42 -0.75 4.29 4.07 1m9oA16 GLU 20 HB2 0.04 0.14 0.19 -0.04 2.09 2.41 1m9oA16 GLU 20 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 1m9oA16 GLU 20 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1m9oA16 GLU 20 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1m9oA16 SER 21 H 0.01 -0.14 -0.09 -0.55 8.46 7.69 1m9oA16 SER 21 HA -0.01 0.07 0.15 -0.75 4.49 3.95 1m9oA16 SER 21 HB2 -0.02 -0.04 0.22 -0.04 3.95 4.07 1m9oA16 SER 21 HB3 -0.01 0.25 0.50 -0.04 3.93 4.63 1m9oA16 GLY 22 H -0.06 -0.06 0.18 -0.55 8.43 7.94 1m9oA16 GLY 22 HA2 -0.13 0.16 0.44 -0.51 4.01 3.97 1m9oA16 GLY 22 HA3 -0.24 -0.19 0.36 -0.51 4.01 3.43 1m9oA16 ARG 23 H -0.76 -0.17 0.14 -0.55 8.46 7.12 1m9oA16 ARG 23 HA -0.25 0.35 0.87 -0.75 4.34 4.56 1m9oA16 ARG 23 HB2 -0.49 0.06 -0.04 -0.04 1.90 1.40 1m9oA16 ARG 23 HB3 -1.11 -0.29 0.10 -0.04 1.80 0.46 1m9oA16 ARG 23 HG2 -0.16 0.13 -0.09 -0.04 1.67 1.50 1m9oA16 ARG 23 HG3 -0.17 0.03 -0.07 -0.04 1.67 1.42 1m9oA16 ARG 23 HD2 -0.03 -0.19 -0.19 -0.04 3.22 2.77 1m9oA16 ARG 23 HD3 -0.13 0.05 -1.37 -0.04 3.22 1.73 1m9oA16 CYS 24 H -0.91 -0.12 0.12 -0.55 8.50 7.03 1m9oA16 CYS 24 HA -0.91 -0.08 0.32 -0.75 4.58 3.16 1m9oA16 CYS 24 HB2 -0.02 0.34 -0.26 -0.04 2.97 2.99 1m9oA16 CYS 24 HB3 0.13 -0.13 0.12 -0.04 2.97 3.06 1m9oA16 ARG 25 H -0.41 0.03 0.08 -0.55 8.46 7.61 1m9oA16 ARG 25 HA -0.02 0.15 0.27 -0.75 4.34 3.99 1m9oA16 ARG 25 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1m9oA16 ARG 25 HB3 0.10 -0.07 0.13 -0.04 1.80 1.92 1m9oA16 ARG 25 HG2 -0.31 -0.07 0.06 -0.04 1.67 1.30 1m9oA16 ARG 25 HG3 -1.02 0.08 -0.16 -0.04 1.67 0.52 1m9oA16 ARG 25 HD2 -0.04 0.06 0.06 -0.04 3.22 3.25 1m9oA16 ARG 25 HD3 -0.04 0.04 0.14 -0.04 3.22 3.32 1m9oA16 TYR 26 H 0.46 -0.05 -0.99 -0.55 8.29 7.16 1m9oA16 TYR 26 HA 0.12 0.24 0.60 -0.75 4.56 4.77 1m9oA16 TYR 26 HB2 0.15 -0.11 -0.31 -0.04 3.06 2.74 1m9oA16 TYR 26 HB3 0.11 -0.04 -0.44 -0.04 2.98 2.57 1m9oA16 TYR 26 HD2 0.11 0.00 0.00 -0.04 7.15 7.22 1m9oA16 TYR 26 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 1m9oA16 GLY 27 H 0.17 0.64 -0.04 -0.55 8.43 8.65 1m9oA16 GLY 27 HA2 0.16 -0.02 0.31 -0.51 4.01 3.95 1m9oA16 GLY 27 HA3 0.09 0.16 0.33 -0.51 4.01 4.08 1m9oA16 ALA 28 H 0.13 -0.06 -0.60 -0.55 8.40 7.32 1m9oA16 ALA 28 HA 0.06 0.26 0.95 -0.75 4.34 4.86 1m9oA16 ALA 28 HB3 0.05 0.01 -0.00 -0.04 1.41 1.42 1m9oA16 LYS 29 H 0.16 0.09 -0.13 -0.55 8.42 7.99 1m9oA16 LYS 29 HA 0.05 0.25 0.80 -0.75 4.32 4.67 1m9oA16 LYS 29 HB2 0.02 -0.03 -0.11 -0.04 1.87 1.71 1m9oA16 LYS 29 HB3 -0.06 -0.06 0.10 -0.04 1.79 1.72 1m9oA16 LYS 29 HG2 -0.06 -0.06 0.08 -0.04 1.46 1.38 1m9oA16 LYS 29 HG3 0.02 0.06 0.10 -0.04 1.46 1.60 1m9oA16 LYS 29 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1m9oA16 LYS 29 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 1m9oA16 LYS 29 HE2 0.02 0.16 -0.02 -0.04 2.99 3.11 1m9oA16 LYS 29 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1m9oA16 CYS 30 H 0.15 0.31 -0.12 -0.55 8.50 8.30 1m9oA16 CYS 30 HA 0.38 -0.04 0.67 -0.75 4.58 4.84 1m9oA16 CYS 30 HB2 -0.39 0.04 -0.16 -0.04 2.97 2.41 1m9oA16 CYS 30 HB3 0.36 -0.25 -0.24 -0.04 2.97 2.79 1m9oA16 GLN 31 H 0.25 0.09 0.18 -0.55 8.47 8.44 1m9oA16 GLN 31 HA -0.18 0.24 0.78 -0.75 4.36 4.44 1m9oA16 GLN 31 HB2 0.17 0.04 0.00 -0.04 2.15 2.32 1m9oA16 GLN 31 HB3 0.19 -0.04 -0.06 -0.04 2.02 2.08 1m9oA16 GLN 31 HG2 -0.19 0.06 0.05 -0.04 2.40 2.27 1m9oA16 GLN 31 HG3 -0.11 0.03 -0.10 -0.04 2.39 2.17 1m9oA16 GLN 31 HE21 -0.81 0.01 -0.02 -0.04 6.97 6.11 1m9oA16 GLN 31 HE22 -0.99 -0.02 -0.01 -0.04 7.69 6.63 1m9oA16 PHE 32 H 0.21 -0.10 -0.07 -0.55 8.34 7.83 1m9oA16 PHE 32 HA -0.06 0.34 -0.01 -0.75 4.62 4.14 1m9oA16 PHE 32 HB2 0.15 -0.03 -0.02 -0.04 3.15 3.21 1m9oA16 PHE 32 HB3 0.04 -0.37 0.10 -0.04 3.06 2.79 1m9oA16 PHE 32 HD2 0.13 -0.02 -0.25 -0.04 7.28 7.09 1m9oA16 PHE 32 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.25 1m9oA16 PHE 32 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1m9oA16 ALA 33 H 0.24 0.00 0.05 -0.55 8.40 8.15 1m9oA16 ALA 33 HA 0.00 0.09 0.30 -0.75 4.34 3.98 1m9oA16 ALA 33 HB3 -0.24 -0.01 -0.04 -0.04 1.41 1.07 1m9oA16 HIS 34 H -0.05 0.04 0.16 -0.55 8.41 8.02 1m9oA16 HIS 34 HA -0.55 -0.13 0.41 -0.75 4.63 3.61 1m9oA16 HIS 34 HB2 -0.37 0.85 0.09 -0.04 3.26 3.80 1m9oA16 HIS 34 HB3 -1.32 -0.43 0.40 -0.04 3.20 1.82 1m9oA16 HIS 34 HD2 -0.18 -0.00 -0.06 -0.04 6.97 6.69 1m9oA16 HIS 34 HE1 0.13 0.22 -0.14 -0.04 7.75 7.92 1m9oA16 GLY 35 H -1.66 -0.11 0.28 -0.55 8.43 6.39 1m9oA16 GLY 35 HA2 -0.08 0.00 0.47 -0.51 4.01 3.89 1m9oA16 GLY 35 HA3 -0.14 -0.10 0.49 -0.51 4.01 3.75 1m9oA16 LEU 36 H -0.04 0.07 0.26 -0.55 8.37 8.11 1m9oA16 LEU 36 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1m9oA16 LEU 36 HB2 -0.01 -0.05 -0.13 -0.04 1.64 1.42 1m9oA16 LEU 36 HB3 -0.02 0.14 -0.02 -0.04 1.64 1.71 1m9oA16 LEU 36 HG -0.00 -0.01 0.09 -0.04 1.64 1.68 1m9oA16 LEU 36 HD13 0.00 0.02 -0.00 -0.04 0.93 0.90 1m9oA16 LEU 36 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1m9oA16 GLY 37 H -0.00 0.08 0.01 -0.55 8.43 7.98 1m9oA16 GLY 37 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1m9oA16 GLY 37 HA3 0.02 -0.04 0.67 -0.51 4.01 4.16 1m9oA16 GLU 38 H 0.02 0.18 0.11 -0.55 8.60 8.36 1m9oA16 GLU 38 HA 0.02 0.26 0.82 -0.75 4.29 4.64 1m9oA16 GLU 38 HB2 0.01 0.07 0.24 -0.04 2.09 2.38 1m9oA16 GLU 38 HB3 0.01 -0.13 0.24 -0.04 1.99 2.06 1m9oA16 GLU 38 HG2 0.01 0.18 -0.71 -0.04 2.34 1.78 1m9oA16 GLU 38 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 1m9oA16 LEU 39 H 0.05 0.46 0.08 -0.55 8.37 8.42 1m9oA16 LEU 39 HA 0.03 0.10 0.50 -0.75 4.35 4.22 1m9oA16 LEU 39 HB2 0.08 0.08 -0.01 -0.04 1.64 1.75 1m9oA16 LEU 39 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1m9oA16 LEU 39 HG 0.03 -0.22 0.04 -0.04 1.64 1.45 1m9oA16 LEU 39 HD13 0.04 0.04 -0.13 -0.04 0.93 0.84 1m9oA16 LEU 39 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1m9oA16 ARG 40 H 0.04 0.00 -0.42 -0.55 8.46 7.53 1m9oA16 ARG 40 HA 0.02 0.25 0.77 -0.75 4.34 4.63 1m9oA16 ARG 40 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1m9oA16 ARG 40 HB3 0.03 0.05 0.09 -0.04 1.80 1.93 1m9oA16 ARG 40 HG2 0.08 -0.17 -0.07 -0.04 1.67 1.47 1m9oA16 ARG 40 HG3 0.06 0.15 0.01 -0.04 1.67 1.85 1m9oA16 ARG 40 HD2 0.07 0.05 -0.10 -0.04 3.22 3.19 1m9oA16 ARG 40 HD3 0.08 -0.03 -0.41 -0.04 3.22 2.82 1m9oA16 GLN 41 H 0.01 0.23 -0.28 -0.55 8.47 7.89 1m9oA16 GLN 41 HA 0.00 0.19 0.65 -0.75 4.36 4.45 1m9oA16 GLN 41 HB2 0.00 -0.20 0.02 -0.04 2.15 1.93 1m9oA16 GLN 41 HB3 -0.00 0.05 -0.11 -0.04 2.02 1.92 1m9oA16 GLN 41 HG2 -0.01 0.40 -0.36 -0.04 2.40 2.39 1m9oA16 GLN 41 HG3 -0.01 -0.10 -0.12 -0.04 2.39 2.12 1m9oA16 GLN 41 HE21 -0.02 0.16 0.09 -0.04 6.97 7.17 1m9oA16 GLN 41 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.62 1m9oA16 ALA 42 H 0.01 -0.01 0.20 -0.55 8.40 8.06 1m9oA16 ALA 42 HA 0.01 -0.11 0.47 -0.75 4.34 3.96 1m9oA16 ALA 42 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1m9oA16 ASN 43 H 0.00 -0.00 0.05 -0.55 8.53 8.03 1m9oA16 ASN 43 HA 0.00 0.22 0.38 -0.75 4.76 4.61 1m9oA16 ASN 43 HB2 0.00 -0.06 0.10 -0.04 2.88 2.87 1m9oA16 ASN 43 HB3 0.00 0.04 0.07 -0.04 2.79 2.86 1m9oA16 ASN 43 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1m9oA16 ASN 43 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70