============================================================================= 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 60.324 -6.533 -5.360 -99.200 -91.000 TYR 15 0.840 67.270 5.440 2.823 -99.200 -91.000 TYR 23 0.840 61.919 1.966 -4.428 -99.200 -91.000 PHE 29 1.000 64.640 -6.059 -1.609 -99.200 -91.000 HIS 31 0.900 64.276 2.812 1.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9oA4 MET 4 H 0.00 -0.01 -0.01 -0.55 8.47 7.90 1m9oA4 MET 4 HA -0.00 -0.07 0.18 -0.75 4.52 3.88 1m9oA4 MET 4 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1m9oA4 MET 4 HB3 0.00 -0.02 0.12 -0.04 2.03 2.09 1m9oA4 MET 4 HG2 0.00 0.03 -0.20 -0.04 2.63 2.42 1m9oA4 MET 4 HG3 -0.00 0.00 -0.06 -0.04 2.56 2.47 1m9oA4 MET 4 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1m9oA4 THR 5 H 0.00 0.15 -0.01 -0.55 8.28 7.88 1m9oA4 THR 5 HA 0.00 0.20 0.72 -0.75 4.39 4.56 1m9oA4 THR 5 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 1m9oA4 THR 5 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1m9oA4 THR 6 H 0.00 0.08 0.14 -0.55 8.28 7.95 1m9oA4 THR 6 HA 0.01 0.11 0.56 -0.75 4.39 4.31 1m9oA4 THR 6 HB 0.00 -0.03 -0.06 -0.04 4.32 4.19 1m9oA4 THR 6 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1m9oA4 SER 7 H 0.01 0.04 0.16 -0.55 8.46 8.12 1m9oA4 SER 7 HA -0.00 0.22 0.90 -0.75 4.49 4.86 1m9oA4 SER 7 HB2 0.00 -0.00 0.07 -0.04 3.95 3.97 1m9oA4 SER 7 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 1m9oA4 SER 8 H 0.00 -0.04 0.03 -0.55 8.46 7.91 1m9oA4 SER 8 HA -0.02 0.11 0.56 -0.75 4.49 4.39 1m9oA4 SER 8 HB2 -0.01 -0.05 -0.28 -0.04 3.95 3.56 1m9oA4 SER 8 HB3 -0.02 0.00 0.15 -0.04 3.93 4.02 1m9oA4 ARG 9 H -0.02 0.12 0.04 -0.55 8.46 8.05 1m9oA4 ARG 9 HA 0.08 0.09 0.61 -0.75 4.34 4.37 1m9oA4 ARG 9 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.90 1m9oA4 ARG 9 HB3 -0.06 0.21 0.08 -0.04 1.80 1.98 1m9oA4 ARG 9 HG2 0.06 0.03 0.11 -0.04 1.67 1.82 1m9oA4 ARG 9 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1m9oA4 ARG 9 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 1m9oA4 ARG 9 HD3 -0.09 0.13 0.06 -0.04 3.22 3.28 1m9oA4 TYR 10 H 0.07 0.03 0.13 -0.55 8.29 7.97 1m9oA4 TYR 10 HA -0.17 0.15 0.47 -0.75 4.56 4.25 1m9oA4 TYR 10 HB2 -0.38 0.02 0.13 -0.04 3.06 2.79 1m9oA4 TYR 10 HB3 -0.71 -0.22 0.15 -0.04 2.98 2.15 1m9oA4 TYR 10 HD2 0.12 -0.10 -0.04 -0.04 7.15 7.09 1m9oA4 TYR 10 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1m9oA4 LYS 11 H -0.26 0.02 0.08 -0.55 8.42 7.71 1m9oA4 LYS 11 HA -0.15 0.20 0.36 -0.75 4.32 3.98 1m9oA4 LYS 11 HB2 0.09 -0.21 0.09 -0.04 1.87 1.79 1m9oA4 LYS 11 HB3 0.02 -0.00 0.18 -0.04 1.79 1.95 1m9oA4 LYS 11 HG2 -0.07 0.04 0.05 -0.04 1.46 1.44 1m9oA4 LYS 11 HG3 0.22 -0.03 -0.01 -0.04 1.46 1.59 1m9oA4 LYS 11 HD2 0.19 0.07 -0.02 -0.04 1.69 1.89 1m9oA4 LYS 11 HD3 0.15 -0.05 0.01 -0.04 1.68 1.74 1m9oA4 LYS 11 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1m9oA4 LYS 11 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.93 1m9oA4 THR 12 H -0.03 0.11 0.09 -0.55 8.28 7.91 1m9oA4 THR 12 HA -0.04 0.25 0.84 -0.75 4.39 4.68 1m9oA4 THR 12 HB -0.04 0.17 0.01 -0.04 4.32 4.43 1m9oA4 THR 12 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1m9oA4 GLU 13 H 0.29 0.08 -0.06 -0.55 8.60 8.36 1m9oA4 GLU 13 HA 0.07 0.23 0.91 -0.75 4.29 4.75 1m9oA4 GLU 13 HB2 0.10 -0.12 0.08 -0.04 2.09 2.12 1m9oA4 GLU 13 HB3 0.02 -0.12 0.01 -0.04 1.99 1.86 1m9oA4 GLU 13 HG2 -0.03 -0.15 -0.34 -0.04 2.34 1.78 1m9oA4 GLU 13 HG3 0.02 0.68 0.21 -0.04 2.34 3.21 1m9oA4 LEU 14 H -0.04 0.15 0.01 -0.55 8.37 7.94 1m9oA4 LEU 14 HA -0.18 0.24 0.39 -0.75 4.35 4.05 1m9oA4 LEU 14 HB2 -0.07 0.07 -0.17 -0.04 1.64 1.43 1m9oA4 LEU 14 HB3 -0.06 0.25 0.03 -0.04 1.64 1.81 1m9oA4 LEU 14 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 1m9oA4 LEU 14 HD13 0.05 0.04 -0.33 -0.04 0.93 0.65 1m9oA4 LEU 14 HD23 -0.02 -0.06 0.06 -0.04 0.89 0.82 1m9oA4 CYS 15 H -0.20 0.35 -0.09 -0.55 8.50 8.00 1m9oA4 CYS 15 HA 0.16 -0.11 0.36 -0.75 4.58 4.24 1m9oA4 CYS 15 HB2 -0.21 0.09 -0.05 -0.04 2.97 2.76 1m9oA4 CYS 15 HB3 -0.02 0.14 0.14 -0.04 2.97 3.19 1m9oA4 ARG 16 H -0.03 0.24 0.38 -0.55 8.46 8.50 1m9oA4 ARG 16 HA 0.03 0.24 0.42 -0.75 4.34 4.28 1m9oA4 ARG 16 HB2 0.01 -0.15 0.34 -0.04 1.90 2.06 1m9oA4 ARG 16 HB3 0.06 0.07 0.24 -0.04 1.80 2.12 1m9oA4 ARG 16 HG2 0.01 0.15 0.03 -0.04 1.67 1.82 1m9oA4 ARG 16 HG3 -0.01 0.01 0.00 -0.04 1.67 1.64 1m9oA4 ARG 16 HD2 0.00 -0.09 0.11 -0.04 3.22 3.20 1m9oA4 ARG 16 HD3 0.01 -0.23 0.19 -0.04 3.22 3.15 1m9oA4 THR 17 H 0.16 0.09 0.21 -0.55 8.28 8.19 1m9oA4 THR 17 HA 0.08 0.25 0.53 -0.75 4.39 4.49 1m9oA4 THR 17 HB 0.08 0.06 0.14 -0.04 4.32 4.56 1m9oA4 THR 17 HG23 0.17 -0.03 0.01 -0.04 1.22 1.33 1m9oA4 TYR 18 H 0.49 -0.05 -0.20 -0.55 8.29 7.98 1m9oA4 TYR 18 HA -0.08 -0.11 0.41 -0.75 4.56 4.03 1m9oA4 TYR 18 HB2 0.21 -0.07 -0.00 -0.04 3.06 3.16 1m9oA4 TYR 18 HB3 -0.25 0.13 -0.02 -0.04 2.98 2.80 1m9oA4 TYR 18 HD2 -0.83 -0.06 0.17 -0.04 7.15 6.39 1m9oA4 TYR 18 HE2 -0.15 0.14 -0.00 -0.04 6.85 6.80 1m9oA4 SER 19 H 0.20 0.15 -0.51 -0.55 8.46 7.76 1m9oA4 SER 19 HA 0.11 0.04 0.28 -0.75 4.49 4.16 1m9oA4 SER 19 HB2 0.05 0.07 -0.10 -0.04 3.95 3.93 1m9oA4 SER 19 HB3 0.07 -0.02 0.06 -0.04 3.93 4.00 1m9oA4 GLU 20 H 0.06 0.13 -0.44 -0.55 8.60 7.80 1m9oA4 GLU 20 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1m9oA4 GLU 20 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1m9oA4 GLU 20 HB3 0.00 0.01 -0.05 -0.04 1.99 1.92 1m9oA4 GLU 20 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1m9oA4 GLU 20 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1m9oA4 SER 21 H -0.01 -0.08 -0.16 -0.55 8.46 7.67 1m9oA4 SER 21 HA -0.03 0.06 0.15 -0.75 4.49 3.92 1m9oA4 SER 21 HB2 -0.03 -0.04 0.22 -0.04 3.95 4.06 1m9oA4 SER 21 HB3 -0.01 0.12 0.41 -0.04 3.93 4.41 1m9oA4 GLY 22 H -0.08 0.08 0.16 -0.55 8.43 8.04 1m9oA4 GLY 22 HA2 -0.16 0.17 0.44 -0.51 4.01 3.95 1m9oA4 GLY 22 HA3 -0.30 -0.23 0.30 -0.51 4.01 3.27 1m9oA4 ARG 23 H -0.81 -0.21 0.11 -0.55 8.46 7.00 1m9oA4 ARG 23 HA -0.24 0.36 0.87 -0.75 4.34 4.57 1m9oA4 ARG 23 HB2 -0.48 0.05 -0.09 -0.04 1.90 1.34 1m9oA4 ARG 23 HB3 -0.90 -0.25 0.04 -0.04 1.80 0.64 1m9oA4 ARG 23 HG2 -0.15 0.11 -0.14 -0.04 1.67 1.45 1m9oA4 ARG 23 HG3 -0.15 0.05 -0.07 -0.04 1.67 1.46 1m9oA4 ARG 23 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.10 1m9oA4 ARG 23 HD3 -0.06 -0.22 -0.47 -0.04 3.22 2.43 1m9oA4 CYS 24 H -0.75 -0.15 0.10 -0.55 8.50 7.16 1m9oA4 CYS 24 HA -1.06 -0.10 0.33 -0.75 4.58 3.00 1m9oA4 CYS 24 HB2 -0.04 0.33 -0.31 -0.04 2.97 2.91 1m9oA4 CYS 24 HB3 0.12 -0.10 0.13 -0.04 2.97 3.07 1m9oA4 ARG 25 H -0.26 0.02 0.10 -0.55 8.46 7.77 1m9oA4 ARG 25 HA -0.05 0.11 0.27 -0.75 4.34 3.91 1m9oA4 ARG 25 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 1m9oA4 ARG 25 HB3 -0.03 0.43 0.14 -0.04 1.80 2.30 1m9oA4 ARG 25 HG2 -0.49 -0.04 -0.06 -0.04 1.67 1.04 1m9oA4 ARG 25 HG3 -0.57 0.04 0.00 -0.04 1.67 1.11 1m9oA4 ARG 25 HD2 -0.07 0.03 0.04 -0.04 3.22 3.18 1m9oA4 ARG 25 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1m9oA4 TYR 26 H 0.39 -0.13 -0.82 -0.55 8.29 7.18 1m9oA4 TYR 26 HA 0.11 0.27 0.68 -0.75 4.56 4.87 1m9oA4 TYR 26 HB2 0.13 -0.21 -0.05 -0.04 3.06 2.89 1m9oA4 TYR 26 HB3 0.10 0.12 -0.25 -0.04 2.98 2.91 1m9oA4 TYR 26 HD2 0.09 -0.03 0.06 -0.04 7.15 7.22 1m9oA4 TYR 26 HE2 0.09 -0.08 -0.12 -0.04 6.85 6.70 1m9oA4 GLY 27 H 0.14 0.62 -0.06 -0.55 8.43 8.58 1m9oA4 GLY 27 HA2 0.14 -0.13 0.37 -0.51 4.01 3.88 1m9oA4 GLY 27 HA3 0.08 0.17 0.36 -0.51 4.01 4.10 1m9oA4 ALA 28 H 0.10 0.08 0.18 -0.55 8.40 8.21 1m9oA4 ALA 28 HA 0.05 0.01 0.41 -0.75 4.34 4.06 1m9oA4 ALA 28 HB3 0.05 0.02 -0.05 -0.04 1.41 1.38 1m9oA4 LYS 29 H 0.13 0.57 -0.75 -0.55 8.42 7.81 1m9oA4 LYS 29 HA 0.05 0.17 0.84 -0.75 4.32 4.63 1m9oA4 LYS 29 HB2 0.06 0.03 -0.11 -0.04 1.87 1.81 1m9oA4 LYS 29 HB3 0.09 -0.02 -0.01 -0.04 1.79 1.81 1m9oA4 LYS 29 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 1m9oA4 LYS 29 HG3 0.03 0.00 0.12 -0.04 1.46 1.57 1m9oA4 LYS 29 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1m9oA4 LYS 29 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1m9oA4 LYS 29 HE2 0.03 0.10 -0.09 -0.04 2.99 2.99 1m9oA4 LYS 29 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1m9oA4 CYS 30 H 0.13 -0.00 -0.09 -0.55 8.50 7.99 1m9oA4 CYS 30 HA 0.30 0.06 0.68 -0.75 4.58 4.86 1m9oA4 CYS 30 HB2 -0.24 -0.01 -0.12 -0.04 2.97 2.56 1m9oA4 CYS 30 HB3 0.38 -0.15 -0.22 -0.04 2.97 2.95 1m9oA4 GLN 31 H 0.17 0.05 0.25 -0.55 8.47 8.40 1m9oA4 GLN 31 HA -0.24 0.22 0.84 -0.75 4.36 4.42 1m9oA4 GLN 31 HB2 0.11 0.07 0.03 -0.04 2.15 2.32 1m9oA4 GLN 31 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.95 1m9oA4 GLN 31 HG2 -0.27 -0.03 0.05 -0.04 2.40 2.12 1m9oA4 GLN 31 HG3 -0.13 0.10 -0.12 -0.04 2.39 2.20 1m9oA4 GLN 31 HE21 -0.35 -0.03 0.00 -0.04 6.97 6.55 1m9oA4 GLN 31 HE22 -0.45 0.02 -0.01 -0.04 7.69 7.21 1m9oA4 PHE 32 H 0.22 0.06 0.17 -0.55 8.34 8.24 1m9oA4 PHE 32 HA -0.07 0.10 0.13 -0.75 4.62 4.03 1m9oA4 PHE 32 HB2 0.18 0.02 -0.09 -0.04 3.15 3.22 1m9oA4 PHE 32 HB3 0.06 -0.39 0.06 -0.04 3.06 2.74 1m9oA4 PHE 32 HD2 0.12 0.02 -0.15 -0.04 7.28 7.23 1m9oA4 PHE 32 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.19 1m9oA4 PHE 32 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 1m9oA4 ALA 33 H 0.24 0.00 -0.01 -0.55 8.40 8.08 1m9oA4 ALA 33 HA 0.04 0.07 0.35 -0.75 4.34 4.04 1m9oA4 ALA 33 HB3 0.03 0.05 0.00 -0.04 1.41 1.44 1m9oA4 HIS 34 H -0.08 0.20 -0.11 -0.55 8.41 7.87 1m9oA4 HIS 34 HA -0.42 0.07 0.51 -0.75 4.63 4.04 1m9oA4 HIS 34 HB2 -0.45 0.00 -0.45 -0.04 3.26 2.32 1m9oA4 HIS 34 HB3 -1.86 -0.24 0.18 -0.04 3.20 1.23 1m9oA4 HIS 34 HD2 0.03 -0.19 -0.03 -0.04 6.97 6.74 1m9oA4 HIS 34 HE1 0.10 -0.23 -0.22 -0.04 7.75 7.36 1m9oA4 GLY 35 H -0.83 -0.01 0.12 -0.55 8.43 7.17 1m9oA4 GLY 35 HA2 0.09 0.22 0.53 -0.51 4.01 4.34 1m9oA4 GLY 35 HA3 -0.07 -0.19 0.51 -0.51 4.01 3.75 1m9oA4 LEU 36 H -0.01 -0.01 0.17 -0.55 8.37 7.98 1m9oA4 LEU 36 HA 0.01 0.21 0.42 -0.75 4.35 4.23 1m9oA4 LEU 36 HB2 0.02 0.01 0.18 -0.04 1.64 1.81 1m9oA4 LEU 36 HB3 0.00 -0.23 0.22 -0.04 1.64 1.59 1m9oA4 LEU 36 HG 0.01 0.10 -0.03 -0.04 1.64 1.68 1m9oA4 LEU 36 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 1m9oA4 LEU 36 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1m9oA4 GLY 37 H -0.01 0.04 0.07 -0.55 8.43 7.98 1m9oA4 GLY 37 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1m9oA4 GLY 37 HA3 0.01 -0.21 0.43 -0.51 4.01 3.74 1m9oA4 GLU 38 H 0.02 0.04 -0.06 -0.55 8.60 8.06 1m9oA4 GLU 38 HA 0.01 0.32 0.76 -0.75 4.29 4.64 1m9oA4 GLU 38 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 1m9oA4 GLU 38 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1m9oA4 GLU 38 HG2 0.01 0.39 -0.67 -0.04 2.34 2.03 1m9oA4 GLU 38 HG3 0.01 -0.15 -0.32 -0.04 2.34 1.84 1m9oA4 LEU 39 H 0.03 0.21 -0.10 -0.55 8.37 7.96 1m9oA4 LEU 39 HA 0.02 0.13 0.62 -0.75 4.35 4.36 1m9oA4 LEU 39 HB2 0.04 0.05 -0.01 -0.04 1.64 1.68 1m9oA4 LEU 39 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 1m9oA4 LEU 39 HG 0.02 -0.21 -0.04 -0.04 1.64 1.36 1m9oA4 LEU 39 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 1m9oA4 LEU 39 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 1m9oA4 ARG 40 H 0.02 0.13 -0.22 -0.55 8.46 7.85 1m9oA4 ARG 40 HA 0.00 0.22 0.81 -0.75 4.34 4.62 1m9oA4 ARG 40 HB2 -0.02 0.07 0.21 -0.04 1.90 2.12 1m9oA4 ARG 40 HB3 -0.00 0.07 0.04 -0.04 1.80 1.87 1m9oA4 ARG 40 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 1m9oA4 ARG 40 HG3 -0.02 0.16 0.07 -0.04 1.67 1.84 1m9oA4 ARG 40 HD2 0.02 0.10 -0.14 -0.04 3.22 3.16 1m9oA4 ARG 40 HD3 0.04 -0.21 -0.41 -0.04 3.22 2.59 1m9oA4 GLN 41 H 0.01 -0.03 -0.33 -0.55 8.47 7.57 1m9oA4 GLN 41 HA -0.00 0.18 0.49 -0.75 4.36 4.28 1m9oA4 GLN 41 HB2 0.01 -0.09 -0.10 -0.04 2.15 1.93 1m9oA4 GLN 41 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 1m9oA4 GLN 41 HG2 -0.00 0.06 0.16 -0.04 2.40 2.58 1m9oA4 GLN 41 HG3 0.00 -0.04 -0.48 -0.04 2.39 1.83 1m9oA4 GLN 41 HE21 0.01 0.02 0.07 -0.04 6.97 7.03 1m9oA4 GLN 41 HE22 0.01 -0.11 0.07 -0.04 7.69 7.62 1m9oA4 ALA 42 H 0.00 -0.10 -0.09 -0.55 8.40 7.67 1m9oA4 ALA 42 HA 0.00 0.12 0.39 -0.75 4.34 4.09 1m9oA4 ALA 42 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 1m9oA4 ASN 43 H 0.01 0.18 0.04 -0.55 8.53 8.20 1m9oA4 ASN 43 HA 0.00 0.19 0.44 -0.75 4.76 4.64 1m9oA4 ASN 43 HB2 0.01 0.03 0.16 -0.04 2.88 3.03 1m9oA4 ASN 43 HB3 0.01 0.03 0.11 -0.04 2.79 2.89 1m9oA4 ASN 43 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1m9oA4 ASN 43 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70