============================================================================= 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 12 0.840 -10.106 7.825 -4.113 -99.200 -91.000 PHE 21 1.000 -1.293 5.050 -0.497 -99.200 -91.000 HIS 23 0.900 -5.488 11.441 -7.975 -99.200 -91.000 HIS 30 0.900 -0.103 1.007 0.844 -99.200 -91.000 HIS 34 0.900 -0.461 -3.329 3.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eosA12 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.61 2eosA12 GLY 1 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.62 2eosA12 SER 2 H -0.00 0.14 0.09 -0.55 8.46 8.14 2eosA12 SER 2 HA -0.00 0.17 0.94 -0.75 4.49 4.85 2eosA12 SER 2 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 2eosA12 SER 2 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 2eosA12 SER 3 H -0.00 0.11 0.13 -0.55 8.46 8.15 2eosA12 SER 3 HA -0.00 0.01 0.39 -0.75 4.49 4.13 2eosA12 SER 3 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2eosA12 SER 3 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2eosA12 GLY 4 H -0.01 0.08 0.11 -0.55 8.43 8.07 2eosA12 GLY 4 HA2 -0.00 0.18 0.71 -0.51 4.01 4.38 2eosA12 GLY 4 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 2eosA12 SER 5 H -0.00 0.19 0.07 -0.55 8.46 8.17 2eosA12 SER 5 HA -0.01 0.19 0.95 -0.75 4.49 4.88 2eosA12 SER 5 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.03 2eosA12 SER 5 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2eosA12 SER 6 H -0.01 0.30 0.06 -0.55 8.46 8.27 2eosA12 SER 6 HA 0.00 0.12 0.65 -0.75 4.49 4.51 2eosA12 SER 6 HB2 -0.00 -0.04 -0.08 -0.04 3.95 3.78 2eosA12 SER 6 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2eosA12 GLY 7 H 0.01 0.21 0.17 -0.55 8.43 8.27 2eosA12 GLY 7 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2eosA12 GLY 7 HA3 0.01 0.21 0.76 -0.51 4.01 4.48 2eosA12 GLY 8 H 0.04 0.10 0.17 -0.55 8.43 8.19 2eosA12 GLY 8 HA2 0.03 0.18 0.89 -0.51 4.01 4.60 2eosA12 GLY 8 HA3 0.06 0.04 0.36 -0.51 4.01 3.96 2eosA12 GLU 9 H 0.04 0.09 0.16 -0.55 8.60 8.34 2eosA12 GLU 9 HA 0.02 0.07 0.37 -0.75 4.29 3.99 2eosA12 GLU 9 HB2 0.02 0.00 0.10 -0.04 2.09 2.18 2eosA12 GLU 9 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2eosA12 GLU 9 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2eosA12 GLU 9 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2eosA12 LYS 10 H 0.02 0.12 -0.01 -0.55 8.42 7.99 2eosA12 LYS 10 HA 0.13 0.35 0.46 -0.75 4.32 4.50 2eosA12 LYS 10 HB2 0.01 0.01 -0.01 -0.04 1.87 1.83 2eosA12 LYS 10 HB3 0.06 -0.14 -0.43 -0.04 1.79 1.24 2eosA12 LYS 10 HG2 -0.09 0.26 -0.42 -0.04 1.46 1.16 2eosA12 LYS 10 HG3 0.04 -0.02 -0.50 -0.04 1.46 0.93 2eosA12 LYS 10 HD2 0.00 0.09 -0.10 -0.04 1.69 1.63 2eosA12 LYS 10 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2eosA12 LYS 10 HE2 -0.11 0.03 -0.01 -0.04 2.99 2.85 2eosA12 LYS 10 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 2eosA12 PRO 11 HA -0.06 0.06 0.34 -0.51 4.44 4.27 2eosA12 PRO 11 HB2 -0.33 0.01 0.07 -0.04 2.28 1.99 2eosA12 PRO 11 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 2eosA12 PRO 11 HG2 0.12 0.03 -0.04 -0.04 2.03 2.10 2eosA12 PRO 11 HG3 0.03 -0.02 0.01 -0.04 2.03 2.01 2eosA12 PRO 11 HD2 0.19 0.42 0.17 -0.04 3.68 4.42 2eosA12 PRO 11 HD3 0.06 -0.08 -0.63 -0.04 3.65 2.96 2eosA12 TYR 12 H 0.22 0.09 -1.00 -0.55 8.29 7.04 2eosA12 TYR 12 HA 0.04 0.24 0.90 -0.75 4.56 4.98 2eosA12 TYR 12 HB2 0.09 0.13 -0.04 -0.04 3.06 3.20 2eosA12 TYR 12 HB3 0.06 -0.03 -0.01 -0.04 2.98 2.96 2eosA12 TYR 12 HD2 0.01 0.12 -0.13 -0.04 7.15 7.11 2eosA12 TYR 12 HE2 -0.06 0.03 -0.00 -0.04 6.85 6.78 2eosA12 PRO 13 HA 0.11 0.01 0.38 -0.51 4.44 4.44 2eosA12 PRO 13 HB2 0.06 0.16 -0.03 -0.04 2.28 2.42 2eosA12 PRO 13 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2eosA12 PRO 13 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 2eosA12 PRO 13 HG3 0.01 0.01 0.02 -0.04 2.03 2.02 2eosA12 PRO 13 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 2eosA12 PRO 13 HD3 -0.01 0.14 -0.27 -0.04 3.65 3.47 2eosA12 CYS 14 H 0.16 0.51 -0.27 -0.55 8.50 8.35 2eosA12 CYS 14 HA 0.20 0.03 0.40 -0.75 4.58 4.45 2eosA12 CYS 14 HB2 0.40 0.23 0.07 -0.04 2.97 3.63 2eosA12 CYS 14 HB3 0.23 -0.38 -0.15 -0.04 2.97 2.63 2eosA12 GLU 15 H 0.11 0.01 0.12 -0.55 8.60 8.29 2eosA12 GLU 15 HA 0.04 0.28 0.72 -0.75 4.29 4.57 2eosA12 GLU 15 HB2 0.04 0.06 -0.00 -0.04 2.09 2.14 2eosA12 GLU 15 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 2eosA12 GLU 15 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.22 2eosA12 GLU 15 HG3 -0.01 0.04 -0.33 -0.04 2.34 2.00 2eosA12 ILE 16 H -0.01 -0.08 0.06 -0.55 8.25 7.67 2eosA12 ILE 16 HA -0.14 0.16 0.44 -0.75 4.18 3.89 2eosA12 ILE 16 HB -0.92 -0.20 0.18 -0.04 1.89 0.91 2eosA12 ILE 16 HG12 -0.21 0.05 0.05 -0.04 1.49 1.34 2eosA12 ILE 16 HG13 -0.12 0.05 0.02 -0.04 1.21 1.12 2eosA12 ILE 16 HG23 -0.72 0.04 -0.09 -0.04 0.93 0.12 2eosA12 ILE 16 HD13 0.07 -0.02 0.10 -0.04 0.88 0.98 2eosA12 CYS 17 H -0.08 -0.04 0.01 -0.55 8.50 7.83 2eosA12 CYS 17 HA -0.00 0.24 0.65 -0.75 4.58 4.71 2eosA12 CYS 17 HB2 0.13 0.06 0.01 -0.04 2.97 3.12 2eosA12 CYS 17 HB3 0.18 0.07 0.05 -0.04 2.97 3.22 2eosA12 GLY 18 H 0.16 -0.09 -0.09 -0.55 8.43 7.86 2eosA12 GLY 18 HA2 0.07 0.35 0.10 -0.51 4.01 4.02 2eosA12 GLY 18 HA3 0.05 0.25 0.72 -0.51 4.01 4.52 2eosA12 THR 19 H 0.14 -0.01 -0.01 -0.55 8.28 7.85 2eosA12 THR 19 HA -0.02 0.06 0.36 -0.75 4.39 4.03 2eosA12 THR 19 HB 0.04 -0.10 0.09 -0.04 4.32 4.32 2eosA12 THR 19 HG23 -0.51 0.00 -0.08 -0.04 1.22 0.59 2eosA12 ARG 20 H -0.09 0.10 0.23 -0.55 8.46 8.14 2eosA12 ARG 20 HA 0.16 0.26 0.90 -0.75 4.34 4.91 2eosA12 ARG 20 HB2 -0.02 -0.11 0.04 -0.04 1.90 1.78 2eosA12 ARG 20 HB3 0.06 0.25 -0.08 -0.04 1.80 1.99 2eosA12 ARG 20 HG2 0.04 0.04 -0.01 -0.04 1.67 1.70 2eosA12 ARG 20 HG3 -0.00 -0.10 0.08 -0.04 1.67 1.61 2eosA12 ARG 20 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 2eosA12 ARG 20 HD3 -0.00 -0.08 0.01 -0.04 3.22 3.11 2eosA12 PHE 21 H 0.31 0.59 0.16 -0.55 8.34 8.85 2eosA12 PHE 21 HA 0.01 0.16 0.95 -0.75 4.62 4.98 2eosA12 PHE 21 HB2 0.04 0.13 0.15 -0.04 3.15 3.42 2eosA12 PHE 21 HB3 0.02 -0.14 0.06 -0.04 3.06 2.96 2eosA12 PHE 21 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.08 2eosA12 PHE 21 HE2 -0.35 -0.01 -0.10 -0.04 7.38 6.88 2eosA12 PHE 21 HZ -0.91 0.01 -0.03 -0.04 7.32 6.35 2eosA12 ARG 22 H 0.13 0.15 0.12 -0.55 8.46 8.30 2eosA12 ARG 22 HA 0.14 0.40 0.27 -0.75 4.34 4.40 2eosA12 ARG 22 HB2 0.19 -0.02 0.02 -0.04 1.90 2.06 2eosA12 ARG 22 HB3 0.09 0.06 0.10 -0.04 1.80 2.02 2eosA12 ARG 22 HG2 0.13 -0.01 0.12 -0.04 1.67 1.86 2eosA12 ARG 22 HG3 0.20 -0.05 -0.02 -0.04 1.67 1.76 2eosA12 ARG 22 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2eosA12 ARG 22 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.24 2eosA12 HIS 23 H 0.23 0.01 -0.23 -0.55 8.41 7.88 2eosA12 HIS 23 HA -0.17 0.29 0.92 -0.75 4.63 4.92 2eosA12 HIS 23 HB2 -0.03 -0.01 -0.00 -0.04 3.26 3.18 2eosA12 HIS 23 HB3 -0.13 -0.16 0.01 -0.04 3.20 2.87 2eosA12 HIS 23 HD2 0.03 -0.02 -0.37 -0.04 6.97 6.56 2eosA12 HIS 23 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2eosA12 LEU 24 H -0.63 0.17 0.14 -0.55 8.37 7.51 2eosA12 LEU 24 HA -0.30 0.23 0.59 -0.75 4.35 4.11 2eosA12 LEU 24 HB2 -1.33 0.11 0.10 -0.04 1.64 0.49 2eosA12 LEU 24 HB3 -0.36 -0.10 0.20 -0.04 1.64 1.34 2eosA12 LEU 24 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 2eosA12 LEU 24 HD13 -0.06 -0.04 -0.29 -0.04 0.93 0.50 2eosA12 LEU 24 HD23 0.16 0.02 -0.01 -0.04 0.89 1.01 2eosA12 GLN 25 H -0.14 0.15 0.10 -0.55 8.47 8.04 2eosA12 GLN 25 HA -0.06 0.09 0.32 -0.75 4.36 3.96 2eosA12 GLN 25 HB2 -0.03 0.08 0.01 -0.04 2.15 2.17 2eosA12 GLN 25 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2eosA12 GLN 25 HG2 0.03 -0.12 0.02 -0.04 2.40 2.29 2eosA12 GLN 25 HG3 -0.03 0.04 -0.15 -0.04 2.39 2.21 2eosA12 GLN 25 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.79 2eosA12 GLN 25 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.62 2eosA12 THR 26 H -0.05 -0.04 -0.77 -0.55 8.28 6.88 2eosA12 THR 26 HA -0.07 0.10 0.40 -0.75 4.39 4.05 2eosA12 THR 26 HB 0.03 0.06 -0.04 -0.04 4.32 4.33 2eosA12 THR 26 HG23 0.07 0.00 -0.07 -0.04 1.22 1.19 2eosA12 LEU 27 H -0.17 0.34 -0.05 -0.55 8.37 7.94 2eosA12 LEU 27 HA -1.19 0.01 0.40 -0.75 4.35 2.81 2eosA12 LEU 27 HB2 -0.08 0.08 0.16 -0.04 1.64 1.76 2eosA12 LEU 27 HB3 -0.09 0.07 0.25 -0.04 1.64 1.84 2eosA12 LEU 27 HG -0.01 -0.06 -0.33 -0.04 1.64 1.21 2eosA12 LEU 27 HD13 0.12 -0.05 -0.02 -0.04 0.93 0.94 2eosA12 LEU 27 HD23 0.16 0.03 -0.29 -0.04 0.89 0.75 2eosA12 LYS 28 H -0.12 0.48 -0.20 -0.55 8.42 8.02 2eosA12 LYS 28 HA -0.05 0.01 0.33 -0.75 4.32 3.86 2eosA12 LYS 28 HB2 -0.06 0.16 0.04 -0.04 1.87 1.96 2eosA12 LYS 28 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.69 2eosA12 LYS 28 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 2eosA12 LYS 28 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.33 2eosA12 LYS 28 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.43 2eosA12 LYS 28 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.62 2eosA12 LYS 28 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2eosA12 LYS 28 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2eosA12 SER 29 H -0.13 0.34 -0.66 -0.55 8.46 7.47 2eosA12 SER 29 HA -0.06 0.08 0.60 -0.75 4.49 4.35 2eosA12 SER 29 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 2eosA12 SER 29 HB3 -0.07 0.10 0.07 -0.04 3.93 3.98 2eosA12 HIS 30 H -0.18 0.49 -0.10 -0.55 8.41 8.08 2eosA12 HIS 30 HA -0.11 0.07 0.55 -0.75 4.63 4.38 2eosA12 HIS 30 HB2 -0.40 -0.02 0.10 -0.04 3.26 2.90 2eosA12 HIS 30 HB3 -0.76 0.18 0.26 -0.04 3.20 2.84 2eosA12 HIS 30 HD2 0.14 0.00 -0.07 -0.04 6.97 7.00 2eosA12 HIS 30 HE1 0.01 0.03 0.00 -0.04 7.75 7.74 2eosA12 LEU 31 H -0.12 0.36 -0.41 -0.55 8.37 7.67 2eosA12 LEU 31 HA -0.10 0.01 0.47 -0.75 4.35 3.98 2eosA12 LEU 31 HB2 -0.03 0.13 0.02 -0.04 1.64 1.72 2eosA12 LEU 31 HB3 0.02 -0.08 0.16 -0.04 1.64 1.70 2eosA12 LEU 31 HG -0.04 0.18 0.11 -0.04 1.64 1.85 2eosA12 LEU 31 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2eosA12 LEU 31 HD23 0.08 -0.05 -0.06 -0.04 0.89 0.82 2eosA12 ARG 32 H -0.13 0.31 -0.76 -0.55 8.46 7.33 2eosA12 ARG 32 HA -0.05 -0.03 0.47 -0.75 4.34 3.98 2eosA12 ARG 32 HB2 -0.06 0.23 0.16 -0.04 1.90 2.18 2eosA12 ARG 32 HB3 -0.05 0.24 -0.02 -0.04 1.80 1.93 2eosA12 ARG 32 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 2eosA12 ARG 32 HG3 -0.03 -0.12 0.07 -0.04 1.67 1.55 2eosA12 ARG 32 HD2 -0.05 -0.15 -0.03 -0.04 3.22 2.94 2eosA12 ARG 32 HD3 -0.05 0.10 0.21 -0.04 3.22 3.44 2eosA12 ILE 33 H -0.20 0.23 -0.12 -0.55 8.25 7.61 2eosA12 ILE 33 HA -0.07 0.29 0.43 -0.75 4.18 4.07 2eosA12 ILE 33 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 2eosA12 ILE 33 HG12 -0.45 0.27 0.14 -0.04 1.49 1.41 2eosA12 ILE 33 HG13 -0.64 -0.00 -0.35 -0.04 1.21 0.17 2eosA12 ILE 33 HG23 -0.04 -0.02 0.07 -0.04 0.93 0.89 2eosA12 ILE 33 HD13 -0.04 -0.03 -0.00 -0.04 0.88 0.76 2eosA12 HIS 34 H -0.17 0.04 -0.88 -0.55 8.41 6.86 2eosA12 HIS 34 HA -0.04 0.13 0.61 -0.75 4.63 4.58 2eosA12 HIS 34 HB2 -0.11 0.12 0.21 -0.04 3.26 3.43 2eosA12 HIS 34 HB3 -0.05 0.01 0.02 -0.04 3.20 3.14 2eosA12 HIS 34 HD2 -0.25 -0.05 0.03 -0.04 6.97 6.66 2eosA12 HIS 34 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 2eosA12 THR 35 H 0.07 0.32 0.13 -0.55 8.28 8.24 2eosA12 THR 35 HA 0.02 0.06 0.41 -0.75 4.39 4.13 2eosA12 THR 35 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 2eosA12 THR 35 HG23 -0.00 0.06 0.08 -0.04 1.22 1.31 2eosA12 GLY 36 H -0.01 0.24 -0.17 -0.55 8.43 7.94 2eosA12 GLY 36 HA2 -0.01 0.19 0.25 -0.51 4.01 3.92 2eosA12 GLY 36 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 2eosA12 SER 37 H -0.01 0.02 -0.05 -0.55 8.46 7.88 2eosA12 SER 37 HA -0.00 0.27 0.92 -0.75 4.49 4.92 2eosA12 SER 37 HB2 -0.01 -0.11 0.06 -0.04 3.95 3.86 2eosA12 SER 37 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 2eosA12 GLY 38 H -0.01 0.01 0.04 -0.55 8.43 7.92 2eosA12 GLY 38 HA2 -0.01 0.22 0.86 -0.51 4.01 4.57 2eosA12 GLY 38 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 2eosA12 PRO 39 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2eosA12 PRO 39 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.27 2eosA12 PRO 39 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 2eosA12 PRO 39 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2eosA12 PRO 39 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2eosA12 PRO 39 HD2 -0.01 0.00 0.23 -0.04 3.68 3.86 2eosA12 PRO 39 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 2eosA12 SER 40 H -0.01 0.10 0.16 -0.55 8.46 8.16 2eosA12 SER 40 HA -0.01 0.03 0.32 -0.75 4.49 4.08 2eosA12 SER 40 HB2 -0.03 0.14 -0.08 -0.04 3.95 3.93 2eosA12 SER 40 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 2eosA12 SER 41 H -0.01 0.01 -0.16 -0.55 8.46 7.75 2eosA12 SER 41 HA -0.01 0.06 0.27 -0.75 4.49 4.06 2eosA12 SER 41 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 2eosA12 SER 41 HB3 -0.00 0.09 -0.10 -0.04 3.93 3.87 2eosA12 GLY 42 H -0.00 0.20 0.00 -0.55 8.43 8.08 2eosA12 GLY 42 HA2 -0.00 0.19 0.53 -0.51 4.01 4.22 2eosA12 GLY 42 HA3 0.00 0.09 0.17 -0.51 4.01 3.77