============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 5.703 0.691 -5.912 -99.200 -91.000 PHE 22 1.000 -8.087 -0.403 -4.930 -99.200 -91.000 PHE 26 1.000 -14.391 0.628 6.075 -99.200 -91.000 TYR 34 0.840 -6.170 -4.454 3.185 -99.200 -91.000 TYR 36 0.840 -2.683 -1.914 -7.702 -99.200 -91.000 TRP 47 1.040 1.891 -5.705 0.796 -99.200 -91.000 TRP6 47 1.020 -0.169 -6.066 1.975 -99.200 -91.000 TYR 56 0.840 -14.913 6.831 5.012 -99.200 -91.000 PHE 62 1.000 4.217 -2.671 -2.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA11 MET 1 HA 0.00 -0.08 0.17 -0.75 4.52 3.85 2jzpA11 MET 1 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 2jzpA11 MET 1 HB3 0.00 -0.06 -0.08 -0.04 2.03 1.85 2jzpA11 MET 1 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 2jzpA11 MET 1 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 2jzpA11 MET 1 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 2jzpA11 GLU 2 H 0.00 0.16 -0.10 -0.55 8.60 8.12 2jzpA11 GLU 2 HA -0.01 0.08 0.69 -0.75 4.29 4.29 2jzpA11 GLU 2 HB2 -0.00 -0.01 -0.07 -0.04 2.09 1.97 2jzpA11 GLU 2 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.07 2jzpA11 GLU 2 HG2 -0.01 0.10 0.09 -0.04 2.34 2.48 2jzpA11 GLU 2 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2jzpA11 GLU 3 H -0.01 0.15 0.02 -0.55 8.60 8.21 2jzpA11 GLU 3 HA 0.03 0.09 0.69 -0.75 4.29 4.34 2jzpA11 GLU 3 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 2jzpA11 GLU 3 HB3 0.01 0.02 0.15 -0.04 1.99 2.14 2jzpA11 GLU 3 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 2jzpA11 GLU 3 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 2jzpA11 VAL 4 H 0.03 0.51 0.29 -0.55 8.24 8.51 2jzpA11 VAL 4 HA -0.10 0.21 0.80 -0.75 4.13 4.28 2jzpA11 VAL 4 HB -0.03 0.01 0.01 -0.04 2.12 2.07 2jzpA11 VAL 4 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 2jzpA11 VAL 4 HG23 0.23 -0.02 -0.13 -0.04 0.95 0.99 2jzpA11 THR 5 H -0.11 0.23 0.06 -0.55 8.28 7.90 2jzpA11 THR 5 HA -0.02 0.31 1.02 -0.75 4.39 4.94 2jzpA11 THR 5 HB -0.06 -0.00 0.15 -0.04 4.32 4.36 2jzpA11 THR 5 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.02 2jzpA11 ILE 6 H 0.02 0.40 0.13 -0.55 8.25 8.25 2jzpA11 ILE 6 HA 0.06 0.32 0.89 -0.75 4.18 4.71 2jzpA11 ILE 6 HB -0.04 -0.08 -0.01 -0.04 1.89 1.73 2jzpA11 ILE 6 HG12 0.10 0.01 -0.10 -0.04 1.49 1.45 2jzpA11 ILE 6 HG13 -0.03 -0.09 -0.16 -0.04 1.21 0.90 2jzpA11 ILE 6 HG23 -0.09 -0.00 -0.30 -0.04 0.93 0.50 2jzpA11 ILE 6 HD13 -0.56 -0.01 -0.05 -0.04 0.88 0.22 2jzpA11 LYS 7 H 0.03 0.60 0.37 -0.55 8.42 8.86 2jzpA11 LYS 7 HA -0.04 0.14 0.92 -0.75 4.32 4.58 2jzpA11 LYS 7 HB2 -0.02 0.02 0.11 -0.04 1.87 1.95 2jzpA11 LYS 7 HB3 -0.00 -0.06 0.21 -0.04 1.79 1.89 2jzpA11 LYS 7 HG2 -0.04 0.04 -0.17 -0.04 1.46 1.25 2jzpA11 LYS 7 HG3 -0.06 0.00 -0.01 -0.04 1.46 1.35 2jzpA11 LYS 7 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.53 2jzpA11 LYS 7 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.53 2jzpA11 LYS 7 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2jzpA11 LYS 7 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2jzpA11 ALA 8 H -0.02 0.73 0.34 -0.55 8.40 8.91 2jzpA11 ALA 8 HA 0.00 0.23 0.99 -0.75 4.34 4.81 2jzpA11 ALA 8 HB3 0.13 -0.01 0.02 -0.04 1.41 1.50 2jzpA11 ASN 9 H -0.02 0.81 0.38 -0.55 8.53 9.14 2jzpA11 ASN 9 HA -0.04 0.07 0.82 -0.75 4.76 4.87 2jzpA11 ASN 9 HB2 -0.03 -0.04 0.27 -0.04 2.88 3.04 2jzpA11 ASN 9 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 2jzpA11 ASN 9 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2jzpA11 ASN 9 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.60 2jzpA11 LEU 10 H -0.07 0.63 0.39 -0.55 8.37 8.78 2jzpA11 LEU 10 HA -0.12 0.24 1.04 -0.75 4.35 4.75 2jzpA11 LEU 10 HB2 -0.14 0.03 0.11 -0.04 1.64 1.60 2jzpA11 LEU 10 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.42 2jzpA11 LEU 10 HG -0.06 -0.03 -0.44 -0.04 1.64 1.07 2jzpA11 LEU 10 HD13 0.15 0.01 -0.17 -0.04 0.93 0.88 2jzpA11 LEU 10 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2jzpA11 ILE 11 H -0.07 0.79 0.37 -0.55 8.25 8.79 2jzpA11 ILE 11 HA -0.02 0.16 0.85 -0.75 4.18 4.41 2jzpA11 ILE 11 HB 0.01 -0.02 0.21 -0.04 1.89 2.05 2jzpA11 ILE 11 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.37 2jzpA11 ILE 11 HG13 -0.02 0.02 -0.25 -0.04 1.21 0.92 2jzpA11 ILE 11 HG23 0.05 0.02 -0.06 -0.04 0.93 0.91 2jzpA11 ILE 11 HD13 -0.03 0.00 -0.17 -0.04 0.88 0.64 2jzpA11 PHE 12 H 0.13 0.58 0.21 -0.55 8.34 8.71 2jzpA11 PHE 12 HA 0.20 0.11 0.78 -0.75 4.62 4.96 2jzpA11 PHE 12 HB2 0.02 0.07 0.01 -0.04 3.15 3.20 2jzpA11 PHE 12 HB3 -0.03 -0.14 0.06 -0.04 3.06 2.91 2jzpA11 PHE 12 HD2 -0.28 -0.03 -0.15 -0.04 7.28 6.77 2jzpA11 PHE 12 HE2 -0.47 0.02 -0.12 -0.04 7.38 6.76 2jzpA11 PHE 12 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 2jzpA11 ALA 13 H 0.28 0.19 0.18 -0.55 8.40 8.50 2jzpA11 ALA 13 HA 0.13 0.15 0.43 -0.75 4.34 4.29 2jzpA11 ALA 13 HB3 0.12 0.07 -0.00 -0.04 1.41 1.55 2jzpA11 ASN 14 H 0.11 -0.00 -0.34 -0.55 8.53 7.75 2jzpA11 ASN 14 HA 0.02 0.19 0.60 -0.75 4.76 4.82 2jzpA11 ASN 14 HB2 -0.05 -0.08 0.00 -0.04 2.88 2.71 2jzpA11 ASN 14 HB3 -0.03 0.04 0.15 -0.04 2.79 2.91 2jzpA11 ASN 14 HD21 -0.04 0.02 0.01 -0.04 7.03 6.99 2jzpA11 ASN 14 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.66 2jzpA11 GLY 15 H 0.11 0.34 -0.50 -0.55 8.43 7.83 2jzpA11 GLY 15 HA2 0.07 0.06 0.28 -0.51 4.01 3.91 2jzpA11 GLY 15 HA3 0.05 0.08 0.43 -0.51 4.01 4.07 2jzpA11 SER 16 H 0.12 -0.00 -0.56 -0.55 8.46 7.47 2jzpA11 SER 16 HA 0.11 0.10 0.39 -0.75 4.49 4.33 2jzpA11 SER 16 HB2 0.27 0.01 0.01 -0.04 3.95 4.19 2jzpA11 SER 16 HB3 0.08 0.05 0.05 -0.04 3.93 4.07 2jzpA11 THR 17 H 0.13 0.21 0.18 -0.55 8.28 8.25 2jzpA11 THR 17 HA -0.03 0.24 0.88 -0.75 4.39 4.72 2jzpA11 THR 17 HB 0.00 -0.02 -0.03 -0.04 4.32 4.23 2jzpA11 THR 17 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 2jzpA11 GLN 18 H -0.15 0.60 0.32 -0.55 8.47 8.69 2jzpA11 GLN 18 HA 0.03 0.13 0.87 -0.75 4.36 4.64 2jzpA11 GLN 18 HB2 0.17 -0.02 -0.12 -0.04 2.15 2.13 2jzpA11 GLN 18 HB3 -0.07 -0.00 0.02 -0.04 2.02 1.92 2jzpA11 GLN 18 HG2 0.12 0.05 -0.13 -0.04 2.40 2.40 2jzpA11 GLN 18 HG3 0.10 0.01 0.08 -0.04 2.39 2.53 2jzpA11 GLN 18 HE21 0.24 -0.01 -0.12 -0.04 6.97 7.04 2jzpA11 GLN 18 HE22 0.26 0.01 -0.08 -0.04 7.69 7.84 2jzpA11 THR 19 H -0.01 0.23 0.21 -0.55 8.28 8.16 2jzpA11 THR 19 HA -0.05 0.23 1.10 -0.75 4.39 4.92 2jzpA11 THR 19 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 2jzpA11 THR 19 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.08 2jzpA11 ALA 20 H -0.10 0.75 0.39 -0.55 8.40 8.89 2jzpA11 ALA 20 HA -0.38 0.14 0.86 -0.75 4.34 4.21 2jzpA11 ALA 20 HB3 -0.48 0.01 0.00 -0.04 1.41 0.91 2jzpA11 GLU 21 H -0.63 0.25 0.13 -0.55 8.60 7.81 2jzpA11 GLU 21 HA -0.27 0.21 0.95 -0.75 4.29 4.43 2jzpA11 GLU 21 HB2 -0.22 -0.01 0.07 -0.04 2.09 1.88 2jzpA11 GLU 21 HB3 -0.16 0.03 -0.06 -0.04 1.99 1.76 2jzpA11 GLU 21 HG2 -0.13 0.08 -0.05 -0.04 2.34 2.20 2jzpA11 GLU 21 HG3 -0.15 -0.03 -0.31 -0.04 2.34 1.80 2jzpA11 PHE 22 H -0.07 0.55 0.22 -0.55 8.34 8.49 2jzpA11 PHE 22 HA -0.09 0.12 0.87 -0.75 4.62 4.76 2jzpA11 PHE 22 HB2 -0.12 0.04 0.12 -0.04 3.15 3.14 2jzpA11 PHE 22 HB3 -0.10 -0.01 0.08 -0.04 3.06 2.98 2jzpA11 PHE 22 HD2 -0.13 0.07 -0.05 -0.04 7.28 7.14 2jzpA11 PHE 22 HE2 -0.16 0.02 -0.09 -0.04 7.38 7.10 2jzpA11 PHE 22 HZ -0.37 0.02 -0.09 -0.04 7.32 6.84 2jzpA11 GLN 23 H 0.06 0.23 0.22 -0.55 8.47 8.44 2jzpA11 GLN 23 HA 0.01 0.38 1.03 -0.75 4.36 5.02 2jzpA11 GLN 23 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2jzpA11 GLN 23 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 2jzpA11 GLN 23 HG2 -0.03 0.04 -0.07 -0.04 2.40 2.30 2jzpA11 GLN 23 HG3 -0.05 -0.06 -0.39 -0.04 2.39 1.86 2jzpA11 GLN 23 HE21 -0.07 0.01 -0.13 -0.04 6.97 6.74 2jzpA11 GLN 23 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 2jzpA11 GLY 24 H 0.01 0.48 0.33 -0.55 8.43 8.70 2jzpA11 GLY 24 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2jzpA11 GLY 24 HA3 0.01 0.13 0.80 -0.51 4.01 4.44 2jzpA11 THR 25 H 0.02 0.14 0.16 -0.55 8.28 8.05 2jzpA11 THR 25 HA 0.07 0.18 0.58 -0.75 4.39 4.47 2jzpA11 THR 25 HB 0.07 0.08 0.18 -0.04 4.32 4.61 2jzpA11 THR 25 HG23 0.03 0.05 0.10 -0.04 1.22 1.36 2jzpA11 PHE 26 H 0.22 0.21 0.17 -0.55 8.34 8.39 2jzpA11 PHE 26 HA 0.05 0.15 0.32 -0.75 4.62 4.39 2jzpA11 PHE 26 HB2 0.07 0.07 0.12 -0.04 3.15 3.38 2jzpA11 PHE 26 HB3 0.03 -0.06 0.16 -0.04 3.06 3.13 2jzpA11 PHE 26 HD2 0.10 -0.04 -0.13 -0.04 7.28 7.17 2jzpA11 PHE 26 HE2 -0.13 -0.02 -0.12 -0.04 7.38 7.07 2jzpA11 PHE 26 HZ -0.08 0.05 0.07 -0.04 7.32 7.32 2jzpA11 GLU 27 H 0.22 0.10 -0.05 -0.55 8.60 8.32 2jzpA11 GLU 27 HA -0.03 0.14 0.44 -0.75 4.29 4.09 2jzpA11 GLU 27 HB2 0.08 -0.01 0.05 -0.04 2.09 2.16 2jzpA11 GLU 27 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 2jzpA11 GLU 27 HG2 0.25 0.05 -0.02 -0.04 2.34 2.57 2jzpA11 GLU 27 HG3 0.22 -0.03 0.04 -0.04 2.34 2.53 2jzpA11 GLN 28 H 0.01 -0.02 -0.46 -0.55 8.47 7.45 2jzpA11 GLN 28 HA -0.05 0.09 0.33 -0.75 4.36 3.98 2jzpA11 GLN 28 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2jzpA11 GLN 28 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2jzpA11 GLN 28 HG2 -0.03 0.05 -0.16 -0.04 2.40 2.22 2jzpA11 GLN 28 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 2jzpA11 GLN 28 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2jzpA11 GLN 28 HE22 0.01 0.05 0.11 -0.04 7.69 7.83 2jzpA11 ALA 29 H -0.07 0.59 -0.26 -0.55 8.40 8.11 2jzpA11 ALA 29 HA -0.10 0.01 0.26 -0.75 4.34 3.75 2jzpA11 ALA 29 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.18 2jzpA11 THR 30 H -0.29 0.41 -0.37 -0.55 8.28 7.47 2jzpA11 THR 30 HA -0.56 0.04 0.35 -0.75 4.39 3.47 2jzpA11 THR 30 HB -0.28 0.01 0.17 -0.04 4.32 4.17 2jzpA11 THR 30 HG23 -0.34 -0.01 -0.08 -0.04 1.22 0.74 2jzpA11 SER 31 H -0.26 0.69 -0.05 -0.55 8.46 8.30 2jzpA11 SER 31 HA -0.18 0.00 0.32 -0.75 4.49 3.88 2jzpA11 SER 31 HB2 -0.08 0.16 0.15 -0.04 3.95 4.14 2jzpA11 SER 31 HB3 -0.08 0.02 0.01 -0.04 3.93 3.84 2jzpA11 GLU 32 H -0.35 0.49 -0.35 -0.55 8.60 7.84 2jzpA11 GLU 32 HA -0.25 0.00 0.42 -0.75 4.29 3.70 2jzpA11 GLU 32 HB2 -0.57 0.13 0.14 -0.04 2.09 1.75 2jzpA11 GLU 32 HB3 -0.77 -0.04 -0.00 -0.04 1.99 1.13 2jzpA11 GLU 32 HG2 -0.13 0.06 0.01 -0.04 2.34 2.24 2jzpA11 GLU 32 HG3 -0.05 -0.02 -0.02 -0.04 2.34 2.20 2jzpA11 ALA 33 H -0.84 0.54 -0.18 -0.55 8.40 7.38 2jzpA11 ALA 33 HA -0.65 0.01 0.40 -0.75 4.34 3.34 2jzpA11 ALA 33 HB3 -0.34 0.04 0.04 -0.04 1.41 1.11 2jzpA11 TYR 34 H -0.40 0.42 -0.24 -0.55 8.29 7.52 2jzpA11 TYR 34 HA -0.26 0.04 0.35 -0.75 4.56 3.94 2jzpA11 TYR 34 HB2 0.02 0.10 0.06 -0.04 3.06 3.20 2jzpA11 TYR 34 HB3 0.24 -0.03 0.02 -0.04 2.98 3.16 2jzpA11 TYR 34 HD2 -0.13 -0.03 -0.17 -0.04 7.15 6.78 2jzpA11 TYR 34 HE2 -0.06 -0.03 -0.11 -0.04 6.85 6.61 2jzpA11 ALA 35 H -0.03 0.42 -0.29 -0.55 8.40 7.95 2jzpA11 ALA 35 HA 0.13 0.02 0.41 -0.75 4.34 4.15 2jzpA11 ALA 35 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2jzpA11 TYR 36 H 0.11 0.64 -0.03 -0.55 8.29 8.46 2jzpA11 TYR 36 HA 0.10 0.01 0.32 -0.75 4.56 4.23 2jzpA11 TYR 36 HB2 0.17 0.03 0.11 -0.04 3.06 3.34 2jzpA11 TYR 36 HB3 0.10 0.11 0.13 -0.04 2.98 3.28 2jzpA11 TYR 36 HD2 0.14 0.01 -0.07 -0.04 7.15 7.18 2jzpA11 TYR 36 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 2jzpA11 ALA 37 H 0.07 0.54 -0.26 -0.55 8.40 8.20 2jzpA11 ALA 37 HA 0.06 0.01 0.28 -0.75 4.34 3.94 2jzpA11 ALA 37 HB3 -0.93 0.02 -0.00 -0.04 1.41 0.46 2jzpA11 ASP 38 H 0.28 0.47 -0.36 -0.55 8.40 8.25 2jzpA11 ASP 38 HA 0.53 0.01 0.55 -0.75 4.63 4.97 2jzpA11 ASP 38 HB2 0.38 0.10 0.15 -0.04 2.71 3.30 2jzpA11 ASP 38 HB3 0.20 0.08 0.14 -0.04 2.70 3.08 2jzpA11 THR 39 H 0.14 0.53 -0.16 -0.55 8.28 8.24 2jzpA11 THR 39 HA 0.08 0.01 0.33 -0.75 4.39 4.06 2jzpA11 THR 39 HB 0.07 0.15 0.12 -0.04 4.32 4.62 2jzpA11 THR 39 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 2jzpA11 LEU 40 H 0.19 0.24 -0.81 -0.55 8.37 7.44 2jzpA11 LEU 40 HA 0.01 0.09 0.79 -0.75 4.35 4.48 2jzpA11 LEU 40 HB2 0.21 0.15 -0.01 -0.04 1.64 1.95 2jzpA11 LEU 40 HB3 -0.12 -0.09 0.04 -0.04 1.64 1.43 2jzpA11 LEU 40 HG -0.19 0.06 -0.31 -0.04 1.64 1.17 2jzpA11 LEU 40 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2jzpA11 LEU 40 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 2jzpA11 LYS 41 H 0.35 0.27 -0.06 -0.55 8.42 8.43 2jzpA11 LYS 41 HA 0.51 0.23 0.33 -0.75 4.32 4.63 2jzpA11 LYS 41 HB2 0.55 0.09 0.21 -0.04 1.87 2.69 2jzpA11 LYS 41 HB3 0.17 0.05 0.10 -0.04 1.79 2.06 2jzpA11 LYS 41 HG2 0.03 -0.08 -0.23 -0.04 1.46 1.14 2jzpA11 LYS 41 HG3 -0.11 0.02 -0.00 -0.04 1.46 1.32 2jzpA11 LYS 41 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.53 2jzpA11 LYS 41 HD3 -0.27 -0.07 -0.03 -0.04 1.68 1.27 2jzpA11 LYS 41 HE2 -0.16 0.03 0.01 -0.04 2.99 2.83 2jzpA11 LYS 41 HE3 -0.39 -0.02 0.00 -0.04 2.99 2.54 2jzpA11 GLN 42 H 0.09 0.14 -0.42 -0.55 8.47 7.74 2jzpA11 GLN 42 HA 0.04 0.08 0.41 -0.75 4.36 4.14 2jzpA11 GLN 42 HB2 0.03 0.03 0.05 -0.04 2.15 2.22 2jzpA11 GLN 42 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 2jzpA11 GLN 42 HG2 0.01 0.02 -0.18 -0.04 2.40 2.21 2jzpA11 GLN 42 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 2jzpA11 GLN 42 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2jzpA11 GLN 42 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2jzpA11 ASP 43 H 0.01 0.13 -0.02 -0.55 8.40 7.97 2jzpA11 ASP 43 HA -0.01 0.12 0.55 -0.75 4.63 4.54 2jzpA11 ASP 43 HB2 -0.05 0.00 0.09 -0.04 2.71 2.71 2jzpA11 ASP 43 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 2jzpA11 ASN 44 H 0.00 0.43 -0.09 -0.55 8.53 8.33 2jzpA11 ASN 44 HA -0.07 0.04 0.58 -0.75 4.76 4.56 2jzpA11 ASN 44 HB2 -0.18 0.17 -0.07 -0.04 2.88 2.76 2jzpA11 ASN 44 HB3 -0.28 -0.12 0.06 -0.04 2.79 2.40 2jzpA11 ASN 44 HD21 -0.16 0.39 0.16 -0.04 7.03 7.37 2jzpA11 ASN 44 HD22 -0.30 -0.06 -0.01 -0.04 7.74 7.33 2jzpA11 GLY 45 H 0.13 0.27 -0.32 -0.55 8.43 7.96 2jzpA11 GLY 45 HA2 0.08 0.09 0.32 -0.51 4.01 4.00 2jzpA11 GLY 45 HA3 0.12 0.03 0.65 -0.51 4.01 4.30 2jzpA11 GLU 46 H 0.04 0.16 0.15 -0.55 8.60 8.40 2jzpA11 GLU 46 HA -0.19 0.06 0.50 -0.75 4.29 3.90 2jzpA11 GLU 46 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 2jzpA11 GLU 46 HB3 -0.12 0.05 0.08 -0.04 1.99 1.96 2jzpA11 GLU 46 HG2 -0.13 -0.00 0.07 -0.04 2.34 2.24 2jzpA11 GLU 46 HG3 -0.13 -0.00 0.06 -0.04 2.34 2.23 2jzpA11 TRP 47 H -0.45 0.19 0.25 -0.55 7.97 7.42 2jzpA11 TRP 47 HA -0.10 0.23 0.88 -0.75 4.62 4.88 2jzpA11 TRP 47 HB2 -0.39 0.01 0.03 -0.04 3.23 2.84 2jzpA11 TRP 47 HB3 -0.55 0.03 -0.15 -0.04 3.23 2.52 2jzpA11 TRP 47 HD1 -0.10 0.14 -0.14 -0.04 7.22 7.07 2jzpA11 TRP 47 HE1 0.05 0.25 -0.47 -0.04 10.20 9.99 2jzpA11 TRP 47 HE3 -0.19 0.04 -0.51 -0.04 7.59 6.89 2jzpA11 TRP 47 HZ2 -0.01 0.09 -0.09 -0.04 7.44 7.39 2jzpA11 TRP 47 HZ3 -0.34 -0.04 -0.15 -0.04 7.13 6.56 2jzpA11 TRP 47 HH2 -0.20 -0.03 -0.05 -0.04 7.19 6.87 2jzpA11 THR 48 H 0.18 0.38 0.34 -0.55 8.28 8.64 2jzpA11 THR 48 HA 0.16 0.13 0.69 -0.75 4.39 4.62 2jzpA11 THR 48 HB 0.04 0.00 0.17 -0.04 4.32 4.49 2jzpA11 THR 48 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 2jzpA11 VAL 49 H 0.05 0.27 0.24 -0.55 8.24 8.26 2jzpA11 VAL 49 HA -0.02 0.36 0.96 -0.75 4.13 4.68 2jzpA11 VAL 49 HB -0.05 0.04 -0.20 -0.04 2.12 1.87 2jzpA11 VAL 49 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.79 2jzpA11 VAL 49 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 2jzpA11 ASP 50 H 0.00 0.54 0.39 -0.55 8.40 8.78 2jzpA11 ASP 50 HA 0.02 0.11 0.80 -0.75 4.63 4.81 2jzpA11 ASP 50 HB2 0.01 0.02 -0.07 -0.04 2.71 2.63 2jzpA11 ASP 50 HB3 0.00 -0.04 0.00 -0.04 2.70 2.62 2jzpA11 VAL 51 H 0.02 0.17 0.17 -0.55 8.24 8.05 2jzpA11 VAL 51 HA 0.02 0.27 0.91 -0.75 4.13 4.58 2jzpA11 VAL 51 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2jzpA11 VAL 51 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 2jzpA11 VAL 51 HG23 0.05 0.01 -0.07 -0.04 0.95 0.91 2jzpA11 ALA 52 H 0.01 0.73 0.32 -0.55 8.40 8.91 2jzpA11 ALA 52 HA 0.01 0.12 0.57 -0.75 4.34 4.28 2jzpA11 ALA 52 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2jzpA11 ASP 53 H 0.02 0.24 0.14 -0.55 8.40 8.25 2jzpA11 ASP 53 HA 0.04 0.12 0.36 -0.75 4.63 4.39 2jzpA11 ASP 53 HB2 0.10 0.00 -0.18 -0.04 2.71 2.60 2jzpA11 ASP 53 HB3 0.20 0.06 0.23 -0.04 2.70 3.14 2jzpA11 GLN 54 H -0.03 0.10 -0.24 -0.55 8.47 7.75 2jzpA11 GLN 54 HA -0.06 0.04 0.21 -0.75 4.36 3.80 2jzpA11 GLN 54 HB2 -0.26 0.12 0.04 -0.04 2.15 2.01 2jzpA11 GLN 54 HB3 -0.13 0.02 0.15 -0.04 2.02 2.02 2jzpA11 GLN 54 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 2jzpA11 GLN 54 HG3 -0.02 -0.04 -0.29 -0.04 2.39 2.00 2jzpA11 GLN 54 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2jzpA11 GLN 54 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 2jzpA11 GLY 55 H -0.08 0.30 -0.76 -0.55 8.43 7.34 2jzpA11 GLY 55 HA2 0.05 -0.01 0.31 -0.51 4.01 3.84 2jzpA11 GLY 55 HA3 0.26 0.12 0.62 -0.51 4.01 4.50 2jzpA11 TYR 56 H -0.22 0.50 0.13 -0.55 8.29 8.15 2jzpA11 TYR 56 HA 0.00 0.05 0.53 -0.75 4.56 4.39 2jzpA11 TYR 56 HB2 0.04 -0.01 0.19 -0.04 3.06 3.24 2jzpA11 TYR 56 HB3 0.03 0.06 0.23 -0.04 2.98 3.25 2jzpA11 TYR 56 HD2 0.10 -0.02 -0.02 -0.04 7.15 7.17 2jzpA11 TYR 56 HE2 0.16 -0.04 -0.03 -0.04 6.85 6.90 2jzpA11 THR 57 H 0.04 0.33 -0.31 -0.55 8.28 7.79 2jzpA11 THR 57 HA 0.03 0.28 0.98 -0.75 4.39 4.92 2jzpA11 THR 57 HB 0.03 -0.24 -0.21 -0.04 4.32 3.86 2jzpA11 THR 57 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 2jzpA11 LEU 58 H -0.00 0.80 0.37 -0.55 8.37 9.00 2jzpA11 LEU 58 HA 0.01 0.27 1.00 -0.75 4.35 4.87 2jzpA11 LEU 58 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 2jzpA11 LEU 58 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2jzpA11 LEU 58 HG -0.07 0.00 -0.38 -0.04 1.64 1.15 2jzpA11 LEU 58 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.58 2jzpA11 LEU 58 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2jzpA11 ASN 59 H -0.01 0.62 0.33 -0.55 8.53 8.93 2jzpA11 ASN 59 HA -0.04 0.26 1.08 -0.75 4.76 5.31 2jzpA11 ASN 59 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.87 2jzpA11 ASN 59 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.78 2jzpA11 ASN 59 HD21 0.00 -0.02 -0.20 -0.04 7.03 6.78 2jzpA11 ASN 59 HD22 0.00 -0.03 -0.18 -0.04 7.74 7.50 2jzpA11 ILE 60 H -0.10 0.81 0.37 -0.55 8.25 8.78 2jzpA11 ILE 60 HA -0.16 0.28 1.05 -0.75 4.18 4.59 2jzpA11 ILE 60 HB -0.30 -0.02 0.09 -0.04 1.89 1.61 2jzpA11 ILE 60 HG12 -0.32 0.03 -0.14 -0.04 1.49 1.02 2jzpA11 ILE 60 HG13 -0.14 -0.13 -0.47 -0.04 1.21 0.43 2jzpA11 ILE 60 HG23 -0.92 0.02 -0.13 -0.04 0.93 -0.14 2jzpA11 ILE 60 HD13 -0.23 -0.01 -0.19 -0.04 0.88 0.42 2jzpA11 GLN 61 H -0.08 0.36 0.19 -0.55 8.47 8.39 2jzpA11 GLN 61 HA 0.00 0.29 1.03 -0.75 4.36 4.93 2jzpA11 GLN 61 HB2 0.00 -0.05 -0.17 -0.04 2.15 1.89 2jzpA11 GLN 61 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 2jzpA11 GLN 61 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 2jzpA11 GLN 61 HG3 0.04 -0.05 -0.10 -0.04 2.39 2.25 2jzpA11 GLN 61 HE21 0.11 -0.04 -0.24 -0.04 6.97 6.76 2jzpA11 GLN 61 HE22 0.13 0.13 -0.17 -0.04 7.69 7.74 2jzpA11 PHE 62 H 0.30 0.66 0.27 -0.55 8.34 9.01 2jzpA11 PHE 62 HA 0.26 0.20 0.74 -0.75 4.62 5.06 2jzpA11 PHE 62 HB2 0.25 -0.20 0.28 -0.04 3.15 3.44 2jzpA11 PHE 62 HB3 0.22 0.16 0.01 -0.04 3.06 3.42 2jzpA11 PHE 62 HD2 0.14 0.21 -0.20 -0.04 7.28 7.39 2jzpA11 PHE 62 HE2 -0.01 0.02 -0.18 -0.04 7.38 7.17 2jzpA11 PHE 62 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.11 2jzpA11 ALA 63 H 0.22 0.71 0.27 -0.55 8.40 9.05 2jzpA11 ALA 63 HA 0.12 0.03 0.46 -0.75 4.34 4.20 2jzpA11 ALA 63 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 2jzpA11 GLY 64 H 0.21 0.18 -0.19 -0.55 8.43 8.09 2jzpA11 GLY 64 HA2 0.10 0.23 0.18 -0.51 4.01 4.01 2jzpA11 GLY 64 HA3 0.07 0.13 0.53 -0.51 4.01 4.23