============================================================================= 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. PHE 22 1.000 -1.233 -2.332 6.742 -99.200 -91.000 HIS 24 0.900 -1.486 6.122 9.687 -99.200 -91.000 HIS 31 0.900 1.806 -5.691 5.901 -99.200 -91.000 HIS 35 0.900 4.251 -8.811 2.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eouA4 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2eouA4 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.60 2eouA4 SER 2 H -0.00 -0.00 0.11 -0.55 8.46 8.01 2eouA4 SER 2 HA -0.00 0.25 0.88 -0.75 4.49 4.86 2eouA4 SER 2 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2eouA4 SER 2 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2eouA4 SER 3 H -0.00 -0.00 0.14 -0.55 8.46 8.05 2eouA4 SER 3 HA -0.00 0.16 0.74 -0.75 4.49 4.63 2eouA4 SER 3 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2eouA4 SER 3 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 2eouA4 GLY 4 H -0.01 0.20 0.04 -0.55 8.43 8.12 2eouA4 GLY 4 HA2 -0.01 0.19 0.86 -0.51 4.01 4.54 2eouA4 GLY 4 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 2eouA4 SER 5 H -0.01 0.12 -0.20 -0.55 8.46 7.82 2eouA4 SER 5 HA -0.01 0.15 0.53 -0.75 4.49 4.40 2eouA4 SER 5 HB2 -0.01 0.00 -0.02 -0.04 3.95 3.88 2eouA4 SER 5 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 2eouA4 SER 6 H -0.02 0.00 0.00 -0.55 8.46 7.90 2eouA4 SER 6 HA -0.03 -0.05 0.35 -0.75 4.49 4.01 2eouA4 SER 6 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 2eouA4 SER 6 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.91 2eouA4 GLY 7 H -0.04 -0.03 0.14 -0.55 8.43 7.96 2eouA4 GLY 7 HA2 -0.03 -0.10 0.32 -0.51 4.01 3.69 2eouA4 GLY 7 HA3 -0.02 0.19 0.62 -0.51 4.01 4.30 2eouA4 ALA 8 H -0.02 -0.07 0.14 -0.55 8.40 7.89 2eouA4 ALA 8 HA -0.01 0.21 0.52 -0.75 4.34 4.30 2eouA4 ALA 8 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 2eouA4 ALA 9 H -0.01 -0.08 0.02 -0.55 8.40 7.78 2eouA4 ALA 9 HA -0.00 0.20 0.71 -0.75 4.34 4.49 2eouA4 ALA 9 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2eouA4 LYS 10 H 0.00 0.13 0.10 -0.55 8.42 8.10 2eouA4 LYS 10 HA 0.00 0.23 0.85 -0.75 4.32 4.65 2eouA4 LYS 10 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 2eouA4 LYS 10 HB3 0.00 -0.07 0.12 -0.04 1.79 1.80 2eouA4 LYS 10 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.16 2eouA4 LYS 10 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2eouA4 LYS 10 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 2eouA4 LYS 10 HD3 -0.00 0.13 -0.13 -0.04 1.68 1.63 2eouA4 LYS 10 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2eouA4 LYS 10 HE3 -0.00 0.07 -0.08 -0.04 2.99 2.93 2eouA4 THR 11 H 0.01 0.17 0.12 -0.55 8.28 8.03 2eouA4 THR 11 HA 0.01 0.04 0.33 -0.75 4.39 4.02 2eouA4 THR 11 HB 0.01 0.00 0.17 -0.04 4.32 4.46 2eouA4 THR 11 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 2eouA4 THR 12 H 0.01 0.04 -0.35 -0.55 8.28 7.43 2eouA4 THR 12 HA 0.03 0.23 0.85 -0.75 4.39 4.75 2eouA4 THR 12 HB 0.01 -0.09 -0.20 -0.04 4.32 3.99 2eouA4 THR 12 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 2eouA4 SER 13 H 0.05 0.32 0.09 -0.55 8.46 8.37 2eouA4 SER 13 HA 0.06 0.11 0.42 -0.75 4.49 4.33 2eouA4 SER 13 HB2 0.11 0.05 -0.01 -0.04 3.95 4.05 2eouA4 SER 13 HB3 0.05 -0.03 0.07 -0.04 3.93 3.98 2eouA4 GLU 14 H 0.05 0.69 0.21 -0.55 8.60 9.01 2eouA4 GLU 14 HA 0.08 0.22 0.78 -0.75 4.29 4.61 2eouA4 GLU 14 HB2 -0.01 -0.09 -0.19 -0.04 2.09 1.76 2eouA4 GLU 14 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 2eouA4 GLU 14 HG2 0.02 -0.01 -0.73 -0.04 2.34 1.58 2eouA4 GLU 14 HG3 -0.03 -0.11 -0.61 -0.04 2.34 1.54 2eouA4 CYS 15 H 0.10 0.62 0.18 -0.55 8.50 8.85 2eouA4 CYS 15 HA 0.14 0.14 0.66 -0.75 4.58 4.77 2eouA4 CYS 15 HB2 0.33 0.20 0.19 -0.04 2.97 3.64 2eouA4 CYS 15 HB3 0.20 -0.39 0.33 -0.04 2.97 3.06 2eouA4 GLN 16 H 0.06 0.28 0.20 -0.55 8.47 8.47 2eouA4 GLN 16 HA 0.02 0.13 0.32 -0.75 4.36 4.08 2eouA4 GLN 16 HB2 0.01 0.07 0.04 -0.04 2.15 2.22 2eouA4 GLN 16 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2eouA4 GLN 16 HG2 0.03 -0.02 0.11 -0.04 2.40 2.48 2eouA4 GLN 16 HG3 0.01 0.01 -0.10 -0.04 2.39 2.26 2eouA4 GLN 16 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2eouA4 GLN 16 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2eouA4 GLU 17 H 0.04 -0.07 -0.33 -0.55 8.60 7.69 2eouA4 GLU 17 HA -0.07 0.15 0.41 -0.75 4.29 4.04 2eouA4 GLU 17 HB2 -0.16 -0.14 0.07 -0.04 2.09 1.82 2eouA4 GLU 17 HB3 -0.47 0.08 -0.03 -0.04 1.99 1.53 2eouA4 GLU 17 HG2 -0.05 -0.09 0.03 -0.04 2.34 2.19 2eouA4 GLU 17 HG3 -0.22 0.04 0.02 -0.04 2.34 2.14 2eouA4 CYS 18 H 0.12 -0.14 -0.14 -0.55 8.50 7.79 2eouA4 CYS 18 HA 0.05 0.28 0.89 -0.75 4.58 5.04 2eouA4 CYS 18 HB2 0.14 0.05 -0.04 -0.04 2.97 3.08 2eouA4 CYS 18 HB3 0.27 0.03 -0.06 -0.04 2.97 3.17 2eouA4 GLY 19 H 0.09 -0.09 0.18 -0.55 8.43 8.06 2eouA4 GLY 19 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 2eouA4 GLY 19 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 2eouA4 LYS 20 H 0.00 -0.01 0.23 -0.55 8.42 8.09 2eouA4 LYS 20 HA -0.23 0.21 0.89 -0.75 4.32 4.43 2eouA4 LYS 20 HB2 -0.16 -0.01 0.03 -0.04 1.87 1.69 2eouA4 LYS 20 HB3 -0.53 -0.04 0.10 -0.04 1.79 1.27 2eouA4 LYS 20 HG2 -0.93 0.06 -0.10 -0.04 1.46 0.44 2eouA4 LYS 20 HG3 -0.32 0.03 0.04 -0.04 1.46 1.17 2eouA4 LYS 20 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.58 2eouA4 LYS 20 HD3 -0.13 -0.03 -0.03 -0.04 1.68 1.45 2eouA4 LYS 20 HE2 -0.15 0.01 -0.02 -0.04 2.99 2.80 2eouA4 LYS 20 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2eouA4 ILE 21 H -0.30 0.21 0.13 -0.55 8.25 7.73 2eouA4 ILE 21 HA -0.14 0.04 0.47 -0.75 4.18 3.79 2eouA4 ILE 21 HB -0.17 -0.00 0.07 -0.04 1.89 1.75 2eouA4 ILE 21 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.33 2eouA4 ILE 21 HG13 -0.07 0.01 -0.17 -0.04 1.21 0.94 2eouA4 ILE 21 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.61 2eouA4 ILE 21 HD13 -0.10 0.01 0.00 -0.04 0.88 0.76 2eouA4 PHE 22 H 0.03 0.31 -0.12 -0.55 8.34 8.00 2eouA4 PHE 22 HA -0.10 0.14 0.88 -0.75 4.62 4.78 2eouA4 PHE 22 HB2 -0.09 0.22 0.05 -0.04 3.15 3.29 2eouA4 PHE 22 HB3 -0.15 -0.12 -0.08 -0.04 3.06 2.66 2eouA4 PHE 22 HD2 -0.11 0.10 -0.01 -0.04 7.28 7.21 2eouA4 PHE 22 HE2 -0.29 -0.04 -0.02 -0.04 7.38 6.98 2eouA4 PHE 22 HZ -1.07 -0.01 -0.04 -0.04 7.32 6.16 2eouA4 ARG 23 H 0.00 0.17 0.08 -0.55 8.46 8.16 2eouA4 ARG 23 HA 0.04 0.07 0.34 -0.75 4.34 4.03 2eouA4 ARG 23 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 2eouA4 ARG 23 HB3 0.06 -0.14 0.19 -0.04 1.80 1.86 2eouA4 ARG 23 HG2 0.21 0.01 0.01 -0.04 1.67 1.86 2eouA4 ARG 23 HG3 0.13 0.03 -0.05 -0.04 1.67 1.73 2eouA4 ARG 23 HD2 0.04 -0.00 0.03 -0.04 3.22 3.24 2eouA4 ARG 23 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 2eouA4 HIS 24 H -0.45 0.06 0.01 -0.55 8.41 7.49 2eouA4 HIS 24 HA 0.04 0.28 0.98 -0.75 4.63 5.17 2eouA4 HIS 24 HB2 0.02 -0.07 0.04 -0.04 3.26 3.21 2eouA4 HIS 24 HB3 0.02 0.13 0.04 -0.04 3.20 3.35 2eouA4 HIS 24 HD2 0.03 0.03 0.01 -0.04 6.97 7.00 2eouA4 HIS 24 HE1 0.01 0.08 0.03 -0.04 7.75 7.82 2eouA4 SER 25 H 0.09 0.25 0.16 -0.55 8.46 8.41 2eouA4 SER 25 HA 0.02 0.10 0.34 -0.75 4.49 4.19 2eouA4 SER 25 HB2 0.04 -0.05 0.13 -0.04 3.95 4.04 2eouA4 SER 25 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 2eouA4 SER 26 H 0.11 0.09 -0.26 -0.55 8.46 7.85 2eouA4 SER 26 HA 0.01 0.07 0.34 -0.75 4.49 4.16 2eouA4 SER 26 HB2 0.39 -0.08 0.08 -0.04 3.95 4.29 2eouA4 SER 26 HB3 0.10 0.08 0.03 -0.04 3.93 4.09 2eouA4 LEU 27 H -0.20 0.14 -0.10 -0.55 8.37 7.66 2eouA4 LEU 27 HA -0.14 0.03 0.37 -0.75 4.35 3.86 2eouA4 LEU 27 HB2 -0.28 0.11 0.11 -0.04 1.64 1.54 2eouA4 LEU 27 HB3 0.02 0.04 -0.00 -0.04 1.64 1.65 2eouA4 LEU 27 HG -0.60 -0.03 0.10 -0.04 1.64 1.07 2eouA4 LEU 27 HD13 -0.25 -0.04 0.09 -0.04 0.93 0.70 2eouA4 LEU 27 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 2eouA4 LEU 28 H -0.30 0.34 -0.27 -0.55 8.37 7.59 2eouA4 LEU 28 HA -1.66 -0.01 0.47 -0.75 4.35 2.40 2eouA4 LEU 28 HB2 -0.11 0.14 0.07 -0.04 1.64 1.70 2eouA4 LEU 28 HB3 -0.13 0.12 0.16 -0.04 1.64 1.75 2eouA4 LEU 28 HG -0.06 -0.01 -0.34 -0.04 1.64 1.18 2eouA4 LEU 28 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.95 2eouA4 LEU 28 HD23 0.06 -0.00 -0.21 -0.04 0.89 0.70 2eouA4 ILE 29 H -0.16 0.66 0.01 -0.55 8.25 8.22 2eouA4 ILE 29 HA -0.06 -0.01 0.38 -0.75 4.18 3.73 2eouA4 ILE 29 HB -0.05 0.12 0.18 -0.04 1.89 2.10 2eouA4 ILE 29 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 2eouA4 ILE 29 HG13 -0.04 0.14 -0.32 -0.04 1.21 0.95 2eouA4 ILE 29 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2eouA4 ILE 29 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 2eouA4 GLU 30 H -0.13 0.49 -0.15 -0.55 8.60 8.27 2eouA4 GLU 30 HA -0.06 0.06 0.46 -0.75 4.29 4.00 2eouA4 GLU 30 HB2 -0.08 0.10 0.11 -0.04 2.09 2.18 2eouA4 GLU 30 HB3 -0.05 -0.00 0.00 -0.04 1.99 1.90 2eouA4 GLU 30 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2eouA4 GLU 30 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2eouA4 HIS 31 H -0.20 0.33 -0.22 -0.55 8.41 7.78 2eouA4 HIS 31 HA -0.12 0.04 0.46 -0.75 4.63 4.26 2eouA4 HIS 31 HB2 -0.25 -0.00 0.11 -0.04 3.26 3.08 2eouA4 HIS 31 HB3 -0.72 0.08 0.27 -0.04 3.20 2.79 2eouA4 HIS 31 HD2 0.10 0.00 -0.07 -0.04 6.97 6.96 2eouA4 HIS 31 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 2eouA4 GLN 32 H -0.04 0.78 0.04 -0.55 8.47 8.71 2eouA4 GLN 32 HA 0.06 -0.07 0.37 -0.75 4.36 3.97 2eouA4 GLN 32 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 2eouA4 GLN 32 HB3 0.05 -0.03 0.02 -0.04 2.02 2.01 2eouA4 GLN 32 HG2 0.19 -0.13 0.06 -0.04 2.40 2.48 2eouA4 GLN 32 HG3 0.06 0.24 0.04 -0.04 2.39 2.68 2eouA4 GLN 32 HE21 0.09 -0.08 -0.03 -0.04 6.97 6.91 2eouA4 GLN 32 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2eouA4 ALA 33 H -0.08 0.30 -0.50 -0.55 8.40 7.57 2eouA4 ALA 33 HA -0.04 -0.02 0.34 -0.75 4.34 3.87 2eouA4 ALA 33 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2eouA4 LEU 34 H -0.21 0.41 -0.30 -0.55 8.37 7.73 2eouA4 LEU 34 HA -0.11 -0.00 0.32 -0.75 4.35 3.80 2eouA4 LEU 34 HB2 -0.19 -0.08 0.07 -0.04 1.64 1.40 2eouA4 LEU 34 HB3 -0.24 0.02 0.18 -0.04 1.64 1.55 2eouA4 LEU 34 HG -0.88 -0.01 0.06 -0.04 1.64 0.76 2eouA4 LEU 34 HD13 -0.47 -0.04 -0.30 -0.04 0.93 0.08 2eouA4 LEU 34 HD23 -0.55 -0.06 0.02 -0.04 0.89 0.26 2eouA4 HIS 35 H -0.29 0.30 -0.24 -0.55 8.41 7.63 2eouA4 HIS 35 HA -0.06 -0.04 0.38 -0.75 4.63 4.16 2eouA4 HIS 35 HB2 -0.06 0.21 0.22 -0.04 3.26 3.58 2eouA4 HIS 35 HB3 -0.03 -0.06 0.00 -0.04 3.20 3.08 2eouA4 HIS 35 HD2 -0.03 -0.05 0.04 -0.04 6.97 6.89 2eouA4 HIS 35 HE1 0.06 0.01 -0.08 -0.04 7.75 7.70 2eouA4 ALA 36 H 0.05 0.27 -0.05 -0.55 8.40 8.13 2eouA4 ALA 36 HA 0.02 -0.06 0.34 -0.75 4.34 3.88 2eouA4 ALA 36 HB3 0.01 -0.02 0.12 -0.04 1.41 1.47 2eouA4 GLY 37 H 0.02 0.06 0.18 -0.55 8.43 8.14 2eouA4 GLY 37 HA2 -0.00 0.16 0.76 -0.51 4.01 4.42 2eouA4 GLY 37 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 2eouA4 GLU 38 H 0.01 0.12 0.19 -0.55 8.60 8.37 2eouA4 GLU 38 HA 0.00 0.20 0.75 -0.75 4.29 4.48 2eouA4 GLU 38 HB2 0.01 -0.05 0.19 -0.04 2.09 2.19 2eouA4 GLU 38 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 2eouA4 GLU 38 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2eouA4 GLU 38 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 2eouA4 SER 39 H 0.01 0.07 0.13 -0.55 8.46 8.12 2eouA4 SER 39 HA 0.00 -0.10 0.37 -0.75 4.49 4.01 2eouA4 SER 39 HB2 0.00 -0.00 0.05 -0.04 3.95 3.95 2eouA4 SER 39 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2eouA4 GLY 40 H 0.00 -0.07 0.22 -0.55 8.43 8.04 2eouA4 GLY 40 HA2 -0.00 0.21 0.75 -0.51 4.01 4.46 2eouA4 GLY 40 HA3 0.00 0.14 0.33 -0.51 4.01 3.97 2eouA4 PRO 41 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2eouA4 PRO 41 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 2eouA4 PRO 41 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2eouA4 PRO 41 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2eouA4 PRO 41 HG3 0.00 0.09 0.08 -0.04 2.03 2.17 2eouA4 PRO 41 HD2 0.00 0.00 0.30 -0.04 3.68 3.95 2eouA4 PRO 41 HD3 0.00 0.22 0.19 -0.04 3.65 4.02 2eouA4 SER 42 H -0.00 -0.05 -0.29 -0.55 8.46 7.57 2eouA4 SER 42 HA -0.00 0.20 0.64 -0.75 4.49 4.58 2eouA4 SER 42 HB2 0.00 -0.02 0.06 -0.04 3.95 3.96 2eouA4 SER 42 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 2eouA4 SER 43 H -0.00 -0.04 -0.21 -0.55 8.46 7.66 2eouA4 SER 43 HA -0.01 0.21 0.64 -0.75 4.49 4.58 2eouA4 SER 43 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 2eouA4 SER 43 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2eouA4 GLY 44 H -0.00 0.21 -0.96 -0.55 8.43 7.13 2eouA4 GLY 44 HA2 -0.00 0.04 0.14 -0.51 4.01 3.67 2eouA4 GLY 44 HA3 -0.00 0.14 0.18 -0.51 4.01 3.82