============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 -1.002 6.538 -10.213 -99.200 -91.000 PHE 22 1.000 -1.036 3.426 -2.500 -99.200 -91.000 HIS 31 0.900 -1.049 -1.628 -0.865 -99.200 -91.000 HIS 35 0.900 -3.615 -5.928 -1.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eowA12 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.61 2eowA12 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.65 2eowA12 SER 2 H -0.00 0.20 0.02 -0.55 8.46 8.13 2eowA12 SER 2 HA -0.00 0.14 0.97 -0.75 4.49 4.84 2eowA12 SER 2 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2eowA12 SER 2 HB3 -0.00 -0.11 0.01 -0.04 3.93 3.79 2eowA12 SER 3 H -0.00 0.20 0.07 -0.55 8.46 8.17 2eowA12 SER 3 HA -0.00 0.09 0.34 -0.75 4.49 4.16 2eowA12 SER 3 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 2eowA12 SER 3 HB3 -0.00 -0.15 0.05 -0.04 3.93 3.78 2eowA12 GLY 4 H -0.00 -0.09 -0.10 -0.55 8.43 7.70 2eowA12 GLY 4 HA2 -0.00 0.07 0.19 -0.51 4.01 3.76 2eowA12 GLY 4 HA3 -0.00 0.24 0.80 -0.51 4.01 4.53 2eowA12 SER 5 H -0.00 0.04 0.10 -0.55 8.46 8.05 2eowA12 SER 5 HA -0.00 0.03 0.35 -0.75 4.49 4.11 2eowA12 SER 5 HB2 -0.00 0.05 -0.28 -0.04 3.95 3.67 2eowA12 SER 5 HB3 -0.00 0.05 0.21 -0.04 3.93 4.15 2eowA12 SER 6 H -0.00 -0.17 -0.43 -0.55 8.46 7.31 2eowA12 SER 6 HA -0.00 0.07 0.22 -0.75 4.49 4.03 2eowA12 SER 6 HB2 -0.00 -0.00 -0.02 -0.04 3.95 3.88 2eowA12 SER 6 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2eowA12 GLY 7 H -0.00 0.04 0.01 -0.55 8.43 7.93 2eowA12 GLY 7 HA2 -0.01 0.25 0.76 -0.51 4.01 4.51 2eowA12 GLY 7 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.82 2eowA12 THR 8 H -0.00 0.14 0.12 -0.55 8.28 7.99 2eowA12 THR 8 HA -0.00 0.00 0.33 -0.75 4.39 3.96 2eowA12 THR 8 HB -0.00 0.03 0.22 -0.04 4.32 4.53 2eowA12 THR 8 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 2eowA12 GLY 9 H -0.00 -0.02 -0.54 -0.55 8.43 7.32 2eowA12 GLY 9 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.86 2eowA12 GLY 9 HA3 -0.01 0.15 0.33 -0.51 4.01 3.98 2eowA12 GLU 10 H -0.00 0.16 0.07 -0.55 8.60 8.28 2eowA12 GLU 10 HA -0.01 0.15 0.85 -0.75 4.29 4.53 2eowA12 GLU 10 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2eowA12 GLU 10 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 2eowA12 GLU 10 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2eowA12 GLU 10 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.31 2eowA12 LYS 11 H -0.01 0.20 0.01 -0.55 8.42 8.07 2eowA12 LYS 11 HA 0.03 0.29 0.88 -0.75 4.32 4.76 2eowA12 LYS 11 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 2eowA12 LYS 11 HB3 0.01 0.03 -0.09 -0.04 1.79 1.70 2eowA12 LYS 11 HG2 -0.00 0.04 -0.21 -0.04 1.46 1.25 2eowA12 LYS 11 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2eowA12 LYS 11 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2eowA12 LYS 11 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2eowA12 LYS 11 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2eowA12 LYS 11 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.97 2eowA12 PRO 12 HA -0.16 0.08 0.43 -0.51 4.44 4.28 2eowA12 PRO 12 HB2 -0.49 -0.02 -0.10 -0.04 2.28 1.64 2eowA12 PRO 12 HB3 -0.14 0.02 0.05 -0.04 2.02 1.91 2eowA12 PRO 12 HG2 0.11 -0.06 -0.06 -0.04 2.03 1.98 2eowA12 PRO 12 HG3 0.03 0.06 0.01 -0.04 2.03 2.08 2eowA12 PRO 12 HD2 0.06 0.45 0.23 -0.04 3.68 4.38 2eowA12 PRO 12 HD3 0.00 0.03 -0.18 -0.04 3.65 3.46 2eowA12 TYR 13 H 0.11 0.30 -0.11 -0.55 8.29 8.04 2eowA12 TYR 13 HA 0.06 0.23 0.88 -0.75 4.56 4.98 2eowA12 TYR 13 HB2 0.12 -0.10 -0.12 -0.04 3.06 2.91 2eowA12 TYR 13 HB3 0.05 0.01 -0.02 -0.04 2.98 2.97 2eowA12 TYR 13 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.91 2eowA12 TYR 13 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.72 2eowA12 LYS 14 H 0.23 0.27 0.16 -0.55 8.42 8.52 2eowA12 LYS 14 HA 0.28 0.22 0.69 -0.75 4.32 4.76 2eowA12 LYS 14 HB2 0.09 0.10 -0.30 -0.04 1.87 1.72 2eowA12 LYS 14 HB3 0.09 0.01 -0.15 -0.04 1.79 1.70 2eowA12 LYS 14 HG2 0.08 0.13 -0.25 -0.04 1.46 1.37 2eowA12 LYS 14 HG3 0.07 -0.10 -0.29 -0.04 1.46 1.10 2eowA12 LYS 14 HD2 0.03 0.02 -0.13 -0.04 1.69 1.57 2eowA12 LYS 14 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 2eowA12 LYS 14 HE2 0.01 -0.00 -0.20 -0.04 2.99 2.76 2eowA12 LYS 14 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2eowA12 CYS 15 H 0.21 0.25 0.09 -0.55 8.50 8.51 2eowA12 CYS 15 HA 0.16 0.19 0.83 -0.75 4.58 5.00 2eowA12 CYS 15 HB2 0.48 0.19 0.18 -0.04 2.97 3.77 2eowA12 CYS 15 HB3 0.22 -0.45 0.27 -0.04 2.97 2.98 2eowA12 ASN 16 H 0.03 0.20 0.18 -0.55 8.53 8.40 2eowA12 ASN 16 HA 0.02 0.23 0.60 -0.75 4.76 4.85 2eowA12 ASN 16 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 2eowA12 ASN 16 HB3 0.01 0.04 0.03 -0.04 2.79 2.84 2eowA12 ASN 16 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 2eowA12 ASN 16 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.68 2eowA12 GLU 17 H -0.06 -0.16 -0.22 -0.55 8.60 7.61 2eowA12 GLU 17 HA -0.13 0.25 0.71 -0.75 4.29 4.36 2eowA12 GLU 17 HB2 -0.91 -0.17 0.14 -0.04 2.09 1.10 2eowA12 GLU 17 HB3 -0.89 0.10 -0.02 -0.04 1.99 1.14 2eowA12 GLU 17 HG2 -0.68 0.05 0.04 -0.04 2.34 1.72 2eowA12 GLU 17 HG3 -0.27 0.10 0.00 -0.04 2.34 2.13 2eowA12 CYS 18 H 0.06 -0.16 0.02 -0.55 8.50 7.87 2eowA12 CYS 18 HA 0.08 0.29 0.85 -0.75 4.58 5.05 2eowA12 CYS 18 HB2 0.12 0.07 -0.07 -0.04 2.97 3.05 2eowA12 CYS 18 HB3 0.28 0.07 -0.02 -0.04 2.97 3.25 2eowA12 GLY 19 H 0.11 -0.25 0.10 -0.55 8.43 7.84 2eowA12 GLY 19 HA2 0.04 0.25 0.29 -0.51 4.01 4.09 2eowA12 GLY 19 HA3 0.02 0.28 0.93 -0.51 4.01 4.73 2eowA12 LYS 20 H 0.06 -0.12 0.20 -0.55 8.42 8.01 2eowA12 LYS 20 HA -0.20 0.23 0.80 -0.75 4.32 4.40 2eowA12 LYS 20 HB2 -0.25 0.03 0.03 -0.04 1.87 1.63 2eowA12 LYS 20 HB3 -0.30 -0.09 0.15 -0.04 1.79 1.50 2eowA12 LYS 20 HG2 -0.74 -0.01 -0.07 -0.04 1.46 0.60 2eowA12 LYS 20 HG3 -1.35 0.04 -0.37 -0.04 1.46 -0.26 2eowA12 LYS 20 HD2 -0.34 0.05 0.03 -0.04 1.69 1.39 2eowA12 LYS 20 HD3 -0.24 -0.00 -0.02 -0.04 1.68 1.37 2eowA12 LYS 20 HE2 -0.25 -0.02 -0.04 -0.04 2.99 2.63 2eowA12 LYS 20 HE3 -0.34 0.02 -0.05 -0.04 2.99 2.58 2eowA12 ALA 21 H -0.20 0.24 0.18 -0.55 8.40 8.07 2eowA12 ALA 21 HA 0.05 0.16 0.88 -0.75 4.34 4.67 2eowA12 ALA 21 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2eowA12 PHE 22 H 0.41 0.37 0.16 -0.55 8.34 8.73 2eowA12 PHE 22 HA 0.02 0.22 0.80 -0.75 4.62 4.91 2eowA12 PHE 22 HB2 0.09 -0.00 -0.05 -0.04 3.15 3.15 2eowA12 PHE 22 HB3 0.03 -0.17 0.09 -0.04 3.06 2.97 2eowA12 PHE 22 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.11 2eowA12 PHE 22 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.30 2eowA12 PHE 22 HZ -0.54 -0.05 -0.01 -0.04 7.32 6.68 2eowA12 ARG 23 H 0.23 0.06 0.18 -0.55 8.46 8.38 2eowA12 ARG 23 HA 0.14 0.25 0.89 -0.75 4.34 4.87 2eowA12 ARG 23 HB2 0.07 0.06 -0.05 -0.04 1.90 1.93 2eowA12 ARG 23 HB3 0.08 -0.02 0.02 -0.04 1.80 1.84 2eowA12 ARG 23 HG2 0.05 -0.05 0.12 -0.04 1.67 1.75 2eowA12 ARG 23 HG3 0.06 0.06 0.13 -0.04 1.67 1.88 2eowA12 ARG 23 HD2 0.03 0.10 0.02 -0.04 3.22 3.33 2eowA12 ARG 23 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2eowA12 ALA 24 H 0.20 0.03 0.12 -0.55 8.40 8.20 2eowA12 ALA 24 HA 0.12 0.27 0.91 -0.75 4.34 4.88 2eowA12 ALA 24 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 2eowA12 ARG 25 H 0.05 0.29 0.14 -0.55 8.46 8.38 2eowA12 ARG 25 HA -1.00 0.13 0.40 -0.75 4.34 3.12 2eowA12 ARG 25 HB2 -0.21 0.07 0.04 -0.04 1.90 1.76 2eowA12 ARG 25 HB3 0.01 0.09 0.12 -0.04 1.80 1.98 2eowA12 ARG 25 HG2 -0.01 -0.11 0.17 -0.04 1.67 1.68 2eowA12 ARG 25 HG3 -0.07 0.04 -0.01 -0.04 1.67 1.59 2eowA12 ARG 25 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 2eowA12 ARG 25 HD3 0.06 0.04 0.05 -0.04 3.22 3.33 2eowA12 SER 26 H -0.08 0.14 -0.12 -0.55 8.46 7.85 2eowA12 SER 26 HA -0.13 0.14 0.53 -0.75 4.49 4.28 2eowA12 SER 26 HB2 -0.05 0.06 0.07 -0.04 3.95 3.99 2eowA12 SER 26 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.89 2eowA12 SER 27 H -0.13 0.22 -0.83 -0.55 8.46 7.18 2eowA12 SER 27 HA -0.02 0.16 0.55 -0.75 4.49 4.44 2eowA12 SER 27 HB2 0.06 -0.09 0.09 -0.04 3.95 3.98 2eowA12 SER 27 HB3 0.09 0.05 0.13 -0.04 3.93 4.16 2eowA12 LEU 28 H -0.42 0.32 -0.09 -0.55 8.37 7.64 2eowA12 LEU 28 HA -1.70 0.11 0.47 -0.75 4.35 2.48 2eowA12 LEU 28 HB2 -0.65 -0.02 0.01 -0.04 1.64 0.94 2eowA12 LEU 28 HB3 -0.48 0.13 0.12 -0.04 1.64 1.36 2eowA12 LEU 28 HG -0.23 -0.04 -0.21 -0.04 1.64 1.12 2eowA12 LEU 28 HD13 -0.11 0.02 -0.12 -0.04 0.93 0.67 2eowA12 LEU 28 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.73 2eowA12 ALA 29 H -0.26 0.18 -0.25 -0.55 8.40 7.53 2eowA12 ALA 29 HA -0.12 0.08 0.38 -0.75 4.34 3.92 2eowA12 ALA 29 HB3 -0.11 0.04 0.06 -0.04 1.41 1.36 2eowA12 ILE 30 H -0.08 0.29 -0.18 -0.55 8.25 7.73 2eowA12 ILE 30 HA -0.02 0.05 0.28 -0.75 4.18 3.74 2eowA12 ILE 30 HB 0.02 0.07 0.01 -0.04 1.89 1.95 2eowA12 ILE 30 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.48 2eowA12 ILE 30 HG13 -0.04 0.07 0.15 -0.04 1.21 1.35 2eowA12 ILE 30 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 2eowA12 ILE 30 HD13 0.00 -0.02 0.03 -0.04 0.88 0.86 2eowA12 HIS 31 H -0.00 0.11 -0.89 -0.55 8.41 7.09 2eowA12 HIS 31 HA 0.05 0.11 0.52 -0.75 4.63 4.55 2eowA12 HIS 31 HB2 0.27 0.02 0.05 -0.04 3.26 3.57 2eowA12 HIS 31 HB3 -0.12 0.15 0.17 -0.04 3.20 3.35 2eowA12 HIS 31 HD2 0.28 -0.01 -0.00 -0.04 6.97 7.19 2eowA12 HIS 31 HE1 0.06 0.04 -0.04 -0.04 7.75 7.76 2eowA12 GLN 32 H -0.05 0.65 0.16 -0.55 8.47 8.68 2eowA12 GLN 32 HA -0.12 -0.07 0.39 -0.75 4.36 3.81 2eowA12 GLN 32 HB2 -0.07 0.13 0.14 -0.04 2.15 2.31 2eowA12 GLN 32 HB3 -0.05 -0.03 0.09 -0.04 2.02 2.00 2eowA12 GLN 32 HG2 -0.06 0.21 0.13 -0.04 2.40 2.64 2eowA12 GLN 32 HG3 -0.07 -0.05 -0.03 -0.04 2.39 2.20 2eowA12 GLN 32 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2eowA12 GLN 32 HE22 0.01 -0.07 0.07 -0.04 7.69 7.66 2eowA12 ALA 33 H -0.07 0.27 -1.09 -0.55 8.40 6.97 2eowA12 ALA 33 HA -0.04 0.05 0.44 -0.75 4.34 4.03 2eowA12 ALA 33 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2eowA12 THR 34 H -0.17 0.32 -0.53 -0.55 8.28 7.35 2eowA12 THR 34 HA -0.09 0.18 0.95 -0.75 4.39 4.68 2eowA12 THR 34 HB -0.08 0.03 0.06 -0.04 4.32 4.29 2eowA12 THR 34 HG23 -0.47 -0.08 -0.03 -0.04 1.22 0.60 2eowA12 HIS 35 H -0.12 0.16 -0.05 -0.55 8.41 7.86 2eowA12 HIS 35 HA -0.05 0.18 0.61 -0.75 4.63 4.61 2eowA12 HIS 35 HB2 -0.12 0.04 0.16 -0.04 3.26 3.30 2eowA12 HIS 35 HB3 -0.04 -0.00 0.19 -0.04 3.20 3.30 2eowA12 HIS 35 HD2 -0.46 -0.00 -0.05 -0.04 6.97 6.41 2eowA12 HIS 35 HE1 0.08 0.07 -0.13 -0.04 7.75 7.72 2eowA12 SER 36 H -0.03 0.20 -0.92 -0.55 8.46 7.16 2eowA12 SER 36 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 2eowA12 SER 36 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.91 2eowA12 SER 36 HB3 -0.01 0.01 0.04 -0.04 3.93 3.92 2eowA12 GLY 37 H 0.01 0.07 0.14 -0.55 8.43 8.11 2eowA12 GLY 37 HA2 0.01 0.19 0.73 -0.51 4.01 4.43 2eowA12 GLY 37 HA3 0.01 -0.01 0.34 -0.51 4.01 3.85 2eowA12 GLU 38 H 0.01 0.21 0.07 -0.55 8.60 8.35 2eowA12 GLU 38 HA 0.00 0.09 0.67 -0.75 4.29 4.30 2eowA12 GLU 38 HB2 0.00 0.05 -0.26 -0.04 2.09 1.85 2eowA12 GLU 38 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 2eowA12 GLU 38 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2eowA12 GLU 38 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 2eowA12 LYS 39 H -0.00 0.20 -0.00 -0.55 8.42 8.07 2eowA12 LYS 39 HA -0.00 0.20 0.92 -0.75 4.32 4.69 2eowA12 LYS 39 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 2eowA12 LYS 39 HB3 -0.00 0.08 0.17 -0.04 1.79 1.99 2eowA12 LYS 39 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 2eowA12 LYS 39 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.45 2eowA12 LYS 39 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2eowA12 LYS 39 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2eowA12 LYS 39 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2eowA12 LYS 39 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2eowA12 PRO 40 HA -0.00 0.10 0.35 -0.51 4.44 4.38 2eowA12 PRO 40 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2eowA12 PRO 40 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 2eowA12 PRO 40 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2eowA12 PRO 40 HG3 0.00 0.05 0.00 -0.04 2.03 2.05 2eowA12 PRO 40 HD2 0.00 0.19 0.22 -0.04 3.68 4.05 2eowA12 PRO 40 HD3 0.00 0.05 -0.55 -0.04 3.65 3.10 2eowA12 SER 41 H -0.00 0.07 -0.36 -0.55 8.46 7.62 2eowA12 SER 41 HA -0.00 0.05 0.35 -0.75 4.49 4.14 2eowA12 SER 41 HB2 -0.00 0.01 0.04 -0.04 3.95 3.97 2eowA12 SER 41 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2eowA12 GLY 42 H -0.00 0.16 -0.42 -0.55 8.43 7.63 2eowA12 GLY 42 HA2 -0.00 0.14 0.71 -0.51 4.01 4.36 2eowA12 GLY 42 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.77 2eowA12 PRO 43 HA -0.00 0.10 0.44 -0.51 4.44 4.47 2eowA12 PRO 43 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.20 2eowA12 PRO 43 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 2eowA12 PRO 43 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 2eowA12 PRO 43 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2eowA12 PRO 43 HD2 -0.00 0.09 0.08 -0.04 3.68 3.81 2eowA12 PRO 43 HD3 -0.00 0.38 -0.13 -0.04 3.65 3.86 2eowA12 SER 44 H -0.00 0.01 -0.30 -0.55 8.46 7.62 2eowA12 SER 44 HA -0.00 -0.02 0.30 -0.75 4.49 4.02 2eowA12 SER 44 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 2eowA12 SER 44 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.84 2eowA12 SER 45 H -0.00 0.11 0.16 -0.55 8.46 8.18 2eowA12 SER 45 HA -0.00 0.22 0.95 -0.75 4.49 4.90 2eowA12 SER 45 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 2eowA12 SER 45 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 2eowA12 GLY 46 H -0.00 0.26 0.03 -0.55 8.43 8.18 2eowA12 GLY 46 HA2 -0.00 0.05 0.15 -0.51 4.01 3.69 2eowA12 GLY 46 HA3 -0.00 0.21 0.58 -0.51 4.01 4.29