============================================================================= 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 -10.332 7.522 -4.125 -99.200 -91.000 PHE 21 1.000 -1.288 5.054 -0.379 -99.200 -91.000 HIS 23 0.900 -5.420 11.536 -7.919 -99.200 -91.000 HIS 30 0.900 -0.116 1.106 0.958 -99.200 -91.000 HIS 34 0.900 -0.598 -3.266 3.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eosA1 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2eosA1 GLY 1 HA3 -0.00 -0.12 0.23 -0.51 4.01 3.61 2eosA1 SER 2 H -0.01 0.05 0.09 -0.55 8.46 8.04 2eosA1 SER 2 HA -0.01 0.11 0.66 -0.75 4.49 4.51 2eosA1 SER 2 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 2eosA1 SER 2 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2eosA1 SER 3 H -0.01 0.11 0.17 -0.55 8.46 8.19 2eosA1 SER 3 HA -0.01 0.23 0.94 -0.75 4.49 4.89 2eosA1 SER 3 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2eosA1 SER 3 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.92 2eosA1 GLY 4 H -0.01 0.29 0.17 -0.55 8.43 8.33 2eosA1 GLY 4 HA2 -0.03 0.00 0.29 -0.51 4.01 3.76 2eosA1 GLY 4 HA3 -0.03 0.08 0.71 -0.51 4.01 4.26 2eosA1 SER 5 H -0.07 0.04 0.14 -0.55 8.46 8.02 2eosA1 SER 5 HA -0.15 0.28 0.47 -0.75 4.49 4.34 2eosA1 SER 5 HB2 -0.13 0.00 0.16 -0.04 3.95 3.95 2eosA1 SER 5 HB3 -0.08 0.03 -0.04 -0.04 3.93 3.81 2eosA1 SER 6 H -0.09 -0.10 0.22 -0.55 8.46 7.94 2eosA1 SER 6 HA -0.03 0.31 0.91 -0.75 4.49 4.92 2eosA1 SER 6 HB2 -0.04 -0.14 -0.04 -0.04 3.95 3.69 2eosA1 SER 6 HB3 -0.02 -0.02 -0.16 -0.04 3.93 3.68 2eosA1 GLY 7 H -0.05 -0.09 0.11 -0.55 8.43 7.84 2eosA1 GLY 7 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 2eosA1 GLY 7 HA3 -0.03 0.24 0.71 -0.51 4.01 4.41 2eosA1 GLY 8 H -0.02 -0.02 -0.07 -0.55 8.43 7.78 2eosA1 GLY 8 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 2eosA1 GLY 8 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 2eosA1 GLU 9 H -0.01 0.27 -0.03 -0.55 8.60 8.28 2eosA1 GLU 9 HA 0.01 0.14 0.91 -0.75 4.29 4.60 2eosA1 GLU 9 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2eosA1 GLU 9 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 2eosA1 GLU 9 HG2 0.00 -0.07 -0.55 -0.04 2.34 1.68 2eosA1 GLU 9 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.25 2eosA1 LYS 10 H 0.04 0.19 0.10 -0.55 8.42 8.20 2eosA1 LYS 10 HA 0.11 0.20 -0.28 -0.75 4.32 3.60 2eosA1 LYS 10 HB2 0.00 0.30 0.18 -0.04 1.87 2.31 2eosA1 LYS 10 HB3 0.03 -0.14 -0.24 -0.04 1.79 1.39 2eosA1 LYS 10 HG2 -0.03 -0.18 -0.23 -0.04 1.46 0.97 2eosA1 LYS 10 HG3 0.00 -0.13 -0.50 -0.04 1.46 0.79 2eosA1 LYS 10 HD2 -0.06 -0.01 -0.14 -0.04 1.69 1.44 2eosA1 LYS 10 HD3 -0.04 0.13 -0.17 -0.04 1.68 1.55 2eosA1 LYS 10 HE2 -0.12 0.00 -0.06 -0.04 2.99 2.77 2eosA1 LYS 10 HE3 -0.16 -0.03 -0.34 -0.04 2.99 2.43 2eosA1 PRO 11 HA -0.07 0.03 0.38 -0.51 4.44 4.27 2eosA1 PRO 11 HB2 -0.33 0.09 0.12 -0.04 2.28 2.12 2eosA1 PRO 11 HB3 -0.09 -0.26 0.15 -0.04 2.02 1.77 2eosA1 PRO 11 HG2 0.10 0.09 -0.01 -0.04 2.03 2.17 2eosA1 PRO 11 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2eosA1 PRO 11 HD2 0.15 0.39 0.20 -0.04 3.68 4.38 2eosA1 PRO 11 HD3 0.03 -0.02 -0.05 -0.04 3.65 3.57 2eosA1 TYR 12 H 0.21 0.03 -0.99 -0.55 8.29 6.99 2eosA1 TYR 12 HA 0.03 0.25 0.86 -0.75 4.56 4.94 2eosA1 TYR 12 HB2 0.08 0.08 -0.02 -0.04 3.06 3.16 2eosA1 TYR 12 HB3 0.05 0.02 -0.01 -0.04 2.98 3.00 2eosA1 TYR 12 HD2 0.00 0.09 -0.11 -0.04 7.15 7.09 2eosA1 TYR 12 HE2 -0.04 0.03 0.00 -0.04 6.85 6.80 2eosA1 PRO 13 HA 0.12 -0.00 0.39 -0.51 4.44 4.44 2eosA1 PRO 13 HB2 0.05 0.15 -0.04 -0.04 2.28 2.40 2eosA1 PRO 13 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 2eosA1 PRO 13 HG2 0.03 -0.01 -0.00 -0.04 2.03 2.00 2eosA1 PRO 13 HG3 0.00 0.13 -0.01 -0.04 2.03 2.12 2eosA1 PRO 13 HD2 -0.01 0.04 0.09 -0.04 3.68 3.76 2eosA1 PRO 13 HD3 -0.01 0.16 -0.35 -0.04 3.65 3.40 2eosA1 CYS 14 H 0.17 0.38 -0.43 -0.55 8.50 8.08 2eosA1 CYS 14 HA 0.18 0.03 0.30 -0.75 4.58 4.33 2eosA1 CYS 14 HB2 0.41 0.36 0.04 -0.04 2.97 3.74 2eosA1 CYS 14 HB3 0.23 -0.37 -0.26 -0.04 2.97 2.53 2eosA1 GLU 15 H 0.08 0.02 0.10 -0.55 8.60 8.24 2eosA1 GLU 15 HA 0.02 0.28 0.69 -0.75 4.29 4.53 2eosA1 GLU 15 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 2eosA1 GLU 15 HB3 0.01 -0.08 0.08 -0.04 1.99 1.95 2eosA1 GLU 15 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.21 2eosA1 GLU 15 HG3 -0.03 0.03 -0.38 -0.04 2.34 1.92 2eosA1 ILE 16 H -0.08 -0.08 0.04 -0.55 8.25 7.59 2eosA1 ILE 16 HA -0.18 0.15 0.42 -0.75 4.18 3.83 2eosA1 ILE 16 HB -1.32 -0.19 0.18 -0.04 1.89 0.52 2eosA1 ILE 16 HG12 -0.26 0.07 0.04 -0.04 1.49 1.30 2eosA1 ILE 16 HG13 -0.18 0.04 0.01 -0.04 1.21 1.04 2eosA1 ILE 16 HG23 -0.61 0.03 -0.07 -0.04 0.93 0.24 2eosA1 ILE 16 HD13 -0.03 -0.02 0.09 -0.04 0.88 0.88 2eosA1 CYS 17 H -0.15 -0.04 -0.00 -0.55 8.50 7.75 2eosA1 CYS 17 HA 0.01 0.25 0.69 -0.75 4.58 4.78 2eosA1 CYS 17 HB2 0.15 0.05 0.02 -0.04 2.97 3.14 2eosA1 CYS 17 HB3 0.27 0.06 0.04 -0.04 2.97 3.30 2eosA1 GLY 18 H 0.16 -0.08 -0.13 -0.55 8.43 7.84 2eosA1 GLY 18 HA2 0.07 0.36 0.09 -0.51 4.01 4.02 2eosA1 GLY 18 HA3 0.06 0.27 0.72 -0.51 4.01 4.54 2eosA1 THR 19 H 0.14 0.04 -0.06 -0.55 8.28 7.85 2eosA1 THR 19 HA -0.02 0.03 0.38 -0.75 4.39 4.02 2eosA1 THR 19 HB 0.07 -0.10 0.15 -0.04 4.32 4.40 2eosA1 THR 19 HG23 -0.49 0.03 -0.06 -0.04 1.22 0.67 2eosA1 ARG 20 H -0.05 0.07 0.24 -0.55 8.46 8.17 2eosA1 ARG 20 HA 0.20 0.18 0.65 -0.75 4.34 4.61 2eosA1 ARG 20 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.81 2eosA1 ARG 20 HB3 0.08 0.09 -0.06 -0.04 1.80 1.86 2eosA1 ARG 20 HG2 0.04 0.00 -0.00 -0.04 1.67 1.67 2eosA1 ARG 20 HG3 0.02 -0.01 0.15 -0.04 1.67 1.80 2eosA1 ARG 20 HD2 -0.01 -0.09 0.04 -0.04 3.22 3.11 2eosA1 ARG 20 HD3 -0.00 0.14 0.06 -0.04 3.22 3.37 2eosA1 PHE 21 H 0.27 0.35 0.08 -0.55 8.34 8.49 2eosA1 PHE 21 HA 0.01 0.11 0.79 -0.75 4.62 4.78 2eosA1 PHE 21 HB2 0.04 0.09 0.14 -0.04 3.15 3.38 2eosA1 PHE 21 HB3 0.02 -0.13 0.06 -0.04 3.06 2.97 2eosA1 PHE 21 HD2 -0.02 -0.04 -0.22 -0.04 7.28 6.96 2eosA1 PHE 21 HE2 -0.37 0.02 -0.04 -0.04 7.38 6.95 2eosA1 PHE 21 HZ -0.98 -0.01 0.00 -0.04 7.32 6.29 2eosA1 ARG 22 H 0.08 0.22 0.13 -0.55 8.46 8.34 2eosA1 ARG 22 HA 0.09 -0.14 0.46 -0.75 4.34 3.98 2eosA1 ARG 22 HB2 0.15 -0.03 0.15 -0.04 1.90 2.14 2eosA1 ARG 22 HB3 0.18 0.05 0.04 -0.04 1.80 2.03 2eosA1 ARG 22 HG2 0.03 0.01 0.11 -0.04 1.67 1.77 2eosA1 ARG 22 HG3 0.06 0.06 0.07 -0.04 1.67 1.81 2eosA1 ARG 22 HD2 0.05 -0.18 0.15 -0.04 3.22 3.20 2eosA1 ARG 22 HD3 0.03 0.06 0.05 -0.04 3.22 3.32 2eosA1 HIS 23 H 0.23 0.04 -0.30 -0.55 8.41 7.84 2eosA1 HIS 23 HA -0.05 0.25 0.97 -0.75 4.63 5.04 2eosA1 HIS 23 HB2 -0.00 0.00 0.01 -0.04 3.26 3.24 2eosA1 HIS 23 HB3 -0.09 -0.13 0.01 -0.04 3.20 2.94 2eosA1 HIS 23 HD2 0.03 -0.06 -0.19 -0.04 6.97 6.71 2eosA1 HIS 23 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 2eosA1 LEU 24 H -0.45 0.17 0.16 -0.55 8.37 7.70 2eosA1 LEU 24 HA -0.33 0.22 0.58 -0.75 4.35 4.07 2eosA1 LEU 24 HB2 -1.82 0.08 0.11 -0.04 1.64 -0.02 2eosA1 LEU 24 HB3 -0.41 -0.10 0.20 -0.04 1.64 1.29 2eosA1 LEU 24 HG -0.09 0.06 -0.01 -0.04 1.64 1.57 2eosA1 LEU 24 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.56 2eosA1 LEU 24 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2eosA1 GLN 25 H -0.13 0.14 0.09 -0.55 8.47 8.03 2eosA1 GLN 25 HA -0.07 0.09 0.31 -0.75 4.36 3.94 2eosA1 GLN 25 HB2 -0.04 0.09 0.02 -0.04 2.15 2.18 2eosA1 GLN 25 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2eosA1 GLN 25 HG2 -0.00 -0.11 0.01 -0.04 2.40 2.26 2eosA1 GLN 25 HG3 -0.04 0.04 -0.19 -0.04 2.39 2.16 2eosA1 GLN 25 HE21 -0.14 -0.05 -0.05 -0.04 6.97 6.68 2eosA1 GLN 25 HE22 -0.11 0.05 -0.03 -0.04 7.69 7.56 2eosA1 THR 26 H -0.04 -0.07 -0.93 -0.55 8.28 6.69 2eosA1 THR 26 HA -0.06 0.09 0.41 -0.75 4.39 4.08 2eosA1 THR 26 HB 0.08 0.11 -0.00 -0.04 4.32 4.46 2eosA1 THR 26 HG23 0.12 0.00 -0.09 -0.04 1.22 1.21 2eosA1 LEU 27 H -0.16 0.34 0.05 -0.55 8.37 8.05 2eosA1 LEU 27 HA -1.15 0.03 0.38 -0.75 4.35 2.85 2eosA1 LEU 27 HB2 -0.07 0.09 0.15 -0.04 1.64 1.77 2eosA1 LEU 27 HB3 -0.08 0.04 0.20 -0.04 1.64 1.75 2eosA1 LEU 27 HG -0.01 -0.05 -0.31 -0.04 1.64 1.22 2eosA1 LEU 27 HD13 0.09 -0.04 -0.00 -0.04 0.93 0.93 2eosA1 LEU 27 HD23 0.15 0.00 -0.35 -0.04 0.89 0.66 2eosA1 LYS 28 H -0.11 0.40 -0.27 -0.55 8.42 7.88 2eosA1 LYS 28 HA -0.05 0.01 0.31 -0.75 4.32 3.84 2eosA1 LYS 28 HB2 -0.06 0.17 0.03 -0.04 1.87 1.96 2eosA1 LYS 28 HB3 -0.04 0.01 -0.04 -0.04 1.79 1.68 2eosA1 LYS 28 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 2eosA1 LYS 28 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.31 2eosA1 LYS 28 HD2 -0.05 -0.10 -0.14 -0.04 1.69 1.36 2eosA1 LYS 28 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 2eosA1 LYS 28 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2eosA1 LYS 28 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2eosA1 SER 29 H -0.11 0.40 -0.48 -0.55 8.46 7.72 2eosA1 SER 29 HA -0.05 0.07 0.59 -0.75 4.49 4.34 2eosA1 SER 29 HB2 -0.07 0.20 0.20 -0.04 3.95 4.25 2eosA1 SER 29 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.88 2eosA1 HIS 30 H -0.17 0.48 -0.09 -0.55 8.41 8.09 2eosA1 HIS 30 HA -0.10 0.05 0.52 -0.75 4.63 4.35 2eosA1 HIS 30 HB2 -0.53 -0.04 0.10 -0.04 3.26 2.75 2eosA1 HIS 30 HB3 -0.76 0.16 0.25 -0.04 3.20 2.80 2eosA1 HIS 30 HD2 0.12 -0.02 -0.06 -0.04 6.97 6.97 2eosA1 HIS 30 HE1 0.06 0.01 0.03 -0.04 7.75 7.81 2eosA1 LEU 31 H -0.10 0.37 -0.48 -0.55 8.37 7.61 2eosA1 LEU 31 HA -0.03 0.00 0.55 -0.75 4.35 4.12 2eosA1 LEU 31 HB2 -0.03 0.14 0.02 -0.04 1.64 1.74 2eosA1 LEU 31 HB3 0.01 -0.08 0.14 -0.04 1.64 1.66 2eosA1 LEU 31 HG -0.04 0.20 0.11 -0.04 1.64 1.87 2eosA1 LEU 31 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2eosA1 LEU 31 HD23 0.06 -0.07 -0.11 -0.04 0.89 0.72 2eosA1 ARG 32 H -0.10 0.32 -0.48 -0.55 8.46 7.66 2eosA1 ARG 32 HA -0.04 0.09 0.46 -0.75 4.34 4.10 2eosA1 ARG 32 HB2 -0.05 0.23 0.21 -0.04 1.90 2.24 2eosA1 ARG 32 HB3 -0.04 0.02 0.01 -0.04 1.80 1.74 2eosA1 ARG 32 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.61 2eosA1 ARG 32 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 2eosA1 ARG 32 HD2 -0.03 -0.05 0.08 -0.04 3.22 3.17 2eosA1 ARG 32 HD3 -0.05 0.02 0.20 -0.04 3.22 3.35 2eosA1 ILE 33 H -0.17 0.14 -0.21 -0.55 8.25 7.46 2eosA1 ILE 33 HA -0.08 0.17 0.39 -0.75 4.18 3.92 2eosA1 ILE 33 HB -0.11 -0.00 0.07 -0.04 1.89 1.81 2eosA1 ILE 33 HG12 -0.54 0.29 0.12 -0.04 1.49 1.33 2eosA1 ILE 33 HG13 -0.59 0.03 -0.35 -0.04 1.21 0.26 2eosA1 ILE 33 HG23 -0.05 -0.03 0.05 -0.04 0.93 0.86 2eosA1 ILE 33 HD13 -0.10 -0.03 0.01 -0.04 0.88 0.72 2eosA1 HIS 34 H -0.19 0.04 -0.53 -0.55 8.41 7.18 2eosA1 HIS 34 HA -0.05 0.04 0.47 -0.75 4.63 4.33 2eosA1 HIS 34 HB2 -0.12 0.13 0.21 -0.04 3.26 3.44 2eosA1 HIS 34 HB3 -0.05 -0.04 0.00 -0.04 3.20 3.07 2eosA1 HIS 34 HD2 -0.33 -0.01 0.03 -0.04 6.97 6.62 2eosA1 HIS 34 HE1 0.08 0.02 -0.01 -0.04 7.75 7.79 2eosA1 THR 35 H 0.04 0.49 0.03 -0.55 8.28 8.28 2eosA1 THR 35 HA 0.02 0.06 0.84 -0.75 4.39 4.56 2eosA1 THR 35 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 2eosA1 THR 35 HG23 -0.00 0.07 0.07 -0.04 1.22 1.32 2eosA1 GLY 36 H 0.00 0.03 0.02 -0.55 8.43 7.94 2eosA1 GLY 36 HA2 -0.00 -0.11 0.26 -0.51 4.01 3.64 2eosA1 GLY 36 HA3 -0.01 0.33 0.61 -0.51 4.01 4.43 2eosA1 SER 37 H -0.00 0.07 0.10 -0.55 8.46 8.08 2eosA1 SER 37 HA 0.00 0.20 0.84 -0.75 4.49 4.79 2eosA1 SER 37 HB2 0.00 -0.05 0.22 -0.04 3.95 4.07 2eosA1 SER 37 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 2eosA1 GLY 38 H -0.00 0.37 0.16 -0.55 8.43 8.42 2eosA1 GLY 38 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2eosA1 GLY 38 HA3 -0.00 0.16 0.94 -0.51 4.01 4.59 2eosA1 PRO 39 HA -0.00 0.07 0.37 -0.51 4.44 4.37 2eosA1 PRO 39 HB2 -0.00 0.00 0.02 -0.04 2.28 2.25 2eosA1 PRO 39 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2eosA1 PRO 39 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 2eosA1 PRO 39 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2eosA1 PRO 39 HD2 -0.00 0.16 0.22 -0.04 3.68 4.02 2eosA1 PRO 39 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 2eosA1 SER 40 H -0.00 0.07 -0.65 -0.55 8.46 7.33 2eosA1 SER 40 HA -0.01 0.00 0.53 -0.75 4.49 4.26 2eosA1 SER 40 HB2 -0.01 0.02 -0.07 -0.04 3.95 3.85 2eosA1 SER 40 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 2eosA1 SER 41 H -0.01 0.07 0.15 -0.55 8.46 8.12 2eosA1 SER 41 HA -0.01 -0.06 0.30 -0.75 4.49 3.96 2eosA1 SER 41 HB2 -0.01 -0.14 -0.19 -0.04 3.95 3.57 2eosA1 SER 41 HB3 -0.01 0.31 0.27 -0.04 3.93 4.45 2eosA1 GLY 42 H -0.01 0.04 -0.21 -0.55 8.43 7.71 2eosA1 GLY 42 HA2 -0.00 -0.04 0.11 -0.51 4.01 3.57 2eosA1 GLY 42 HA3 -0.01 0.24 0.59 -0.51 4.01 4.32