============================================================================= 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 5.058 1.087 -5.529 -99.200 -91.000 PHE 22 1.000 -7.889 0.036 -4.679 -99.200 -91.000 PHE 26 1.000 -14.931 -0.726 6.433 -99.200 -91.000 TYR 34 0.840 -6.157 -4.827 3.535 -99.200 -91.000 TYR 36 0.840 -3.168 -1.441 -7.436 -99.200 -91.000 TRP 47 1.040 1.813 -5.958 0.630 -99.200 -91.000 TRP6 47 1.020 -0.361 -6.163 1.619 -99.200 -91.000 TYR 56 0.840 -14.325 7.426 4.808 -99.200 -91.000 PHE 62 1.000 4.350 -2.876 -1.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA12 MET 1 HA 0.02 -0.05 0.15 -0.75 4.52 3.89 2jzpA12 MET 1 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 2jzpA12 MET 1 HB3 0.01 -0.00 0.12 -0.04 2.03 2.12 2jzpA12 MET 1 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 2jzpA12 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 2jzpA12 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2jzpA12 GLU 2 H 0.03 0.25 0.12 -0.55 8.60 8.46 2jzpA12 GLU 2 HA 0.03 0.07 0.52 -0.75 4.29 4.15 2jzpA12 GLU 2 HB2 0.05 -0.08 -0.00 -0.04 2.09 2.01 2jzpA12 GLU 2 HB3 0.05 0.02 -0.08 -0.04 1.99 1.94 2jzpA12 GLU 2 HG2 0.02 0.07 -0.35 -0.04 2.34 2.04 2jzpA12 GLU 2 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.23 2jzpA12 GLU 3 H 0.03 0.22 0.14 -0.55 8.60 8.45 2jzpA12 GLU 3 HA 0.05 0.25 0.93 -0.75 4.29 4.76 2jzpA12 GLU 3 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 2jzpA12 GLU 3 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 2jzpA12 GLU 3 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 2jzpA12 GLU 3 HG3 0.03 0.01 -0.25 -0.04 2.34 2.09 2jzpA12 VAL 4 H 0.07 0.65 0.35 -0.55 8.24 8.75 2jzpA12 VAL 4 HA 0.06 0.18 0.78 -0.75 4.13 4.40 2jzpA12 VAL 4 HB 0.25 0.01 0.04 -0.04 2.12 2.38 2jzpA12 VAL 4 HG13 0.19 0.00 -0.17 -0.04 0.97 0.95 2jzpA12 VAL 4 HG23 0.14 -0.00 -0.20 -0.04 0.95 0.84 2jzpA12 THR 5 H 0.09 0.26 0.09 -0.55 8.28 8.17 2jzpA12 THR 5 HA 0.06 0.29 0.87 -0.75 4.39 4.85 2jzpA12 THR 5 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 2jzpA12 THR 5 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2jzpA12 ILE 6 H 0.09 0.59 0.28 -0.55 8.25 8.66 2jzpA12 ILE 6 HA 0.12 0.22 1.01 -0.75 4.18 4.77 2jzpA12 ILE 6 HB -0.07 -0.00 0.03 -0.04 1.89 1.81 2jzpA12 ILE 6 HG12 0.08 0.14 0.00 -0.04 1.49 1.68 2jzpA12 ILE 6 HG13 0.01 -0.16 -0.20 -0.04 1.21 0.81 2jzpA12 ILE 6 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.56 2jzpA12 ILE 6 HD13 -0.30 -0.01 -0.16 -0.04 0.88 0.36 2jzpA12 LYS 7 H 0.06 0.64 0.30 -0.55 8.42 8.88 2jzpA12 LYS 7 HA 0.07 0.18 1.06 -0.75 4.32 4.88 2jzpA12 LYS 7 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 2jzpA12 LYS 7 HB3 0.02 -0.01 0.21 -0.04 1.79 1.97 2jzpA12 LYS 7 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.30 2jzpA12 LYS 7 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.36 2jzpA12 LYS 7 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 2jzpA12 LYS 7 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2jzpA12 LYS 7 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jzpA12 LYS 7 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2jzpA12 ALA 8 H 0.06 0.77 0.33 -0.55 8.40 9.02 2jzpA12 ALA 8 HA -0.04 0.20 1.03 -0.75 4.34 4.77 2jzpA12 ALA 8 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.32 2jzpA12 ASN 9 H -0.05 0.70 0.37 -0.55 8.53 9.01 2jzpA12 ASN 9 HA -0.07 0.10 0.89 -0.75 4.76 4.92 2jzpA12 ASN 9 HB2 -0.04 -0.07 0.24 -0.04 2.88 2.96 2jzpA12 ASN 9 HB3 -0.06 0.03 0.07 -0.04 2.79 2.79 2jzpA12 ASN 9 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 2jzpA12 ASN 9 HD22 -0.04 0.03 0.01 -0.04 7.74 7.71 2jzpA12 LEU 10 H -0.16 0.63 0.32 -0.55 8.37 8.61 2jzpA12 LEU 10 HA -0.12 0.23 0.93 -0.75 4.35 4.64 2jzpA12 LEU 10 HB2 -0.22 0.01 0.11 -0.04 1.64 1.50 2jzpA12 LEU 10 HB3 -0.40 -0.02 -0.04 -0.04 1.64 1.15 2jzpA12 LEU 10 HG -0.10 -0.02 -0.44 -0.04 1.64 1.04 2jzpA12 LEU 10 HD13 -0.16 -0.02 -0.19 -0.04 0.93 0.53 2jzpA12 LEU 10 HD23 0.20 0.01 -0.11 -0.04 0.89 0.95 2jzpA12 ILE 11 H -0.10 0.65 0.27 -0.55 8.25 8.51 2jzpA12 ILE 11 HA -0.25 0.13 0.87 -0.75 4.18 4.17 2jzpA12 ILE 11 HB 0.01 0.05 0.23 -0.04 1.89 2.14 2jzpA12 ILE 11 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 2jzpA12 ILE 11 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.10 2jzpA12 ILE 11 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 2jzpA12 ILE 11 HD13 -0.08 0.04 -0.28 -0.04 0.88 0.52 2jzpA12 PHE 12 H -0.12 0.60 0.29 -0.55 8.34 8.56 2jzpA12 PHE 12 HA -0.01 0.15 0.92 -0.75 4.62 4.92 2jzpA12 PHE 12 HB2 -0.04 -0.04 0.06 -0.04 3.15 3.09 2jzpA12 PHE 12 HB3 -0.12 -0.05 0.05 -0.04 3.06 2.89 2jzpA12 PHE 12 HD2 -0.33 -0.01 -0.25 -0.04 7.28 6.65 2jzpA12 PHE 12 HE2 -0.13 0.02 -0.20 -0.04 7.38 7.02 2jzpA12 PHE 12 HZ 0.03 -0.01 -0.13 -0.04 7.32 7.17 2jzpA12 ALA 13 H 0.18 0.22 0.15 -0.55 8.40 8.40 2jzpA12 ALA 13 HA 0.10 0.13 0.36 -0.75 4.34 4.17 2jzpA12 ALA 13 HB3 0.10 0.05 0.02 -0.04 1.41 1.54 2jzpA12 ASN 14 H 0.09 0.01 -0.34 -0.55 8.53 7.75 2jzpA12 ASN 14 HA 0.03 0.12 0.40 -0.75 4.76 4.56 2jzpA12 ASN 14 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 2jzpA12 ASN 14 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.71 2jzpA12 ASN 14 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.86 2jzpA12 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 2jzpA12 GLY 15 H 0.09 0.39 -0.54 -0.55 8.43 7.82 2jzpA12 GLY 15 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 2jzpA12 GLY 15 HA3 0.04 0.09 0.56 -0.51 4.01 4.19 2jzpA12 SER 16 H 0.13 -0.05 -0.18 -0.55 8.46 7.81 2jzpA12 SER 16 HA 0.07 0.18 0.76 -0.75 4.49 4.75 2jzpA12 SER 16 HB2 0.30 -0.07 -0.04 -0.04 3.95 4.10 2jzpA12 SER 16 HB3 0.15 0.04 0.07 -0.04 3.93 4.15 2jzpA12 THR 17 H 0.07 0.25 0.22 -0.55 8.28 8.27 2jzpA12 THR 17 HA -0.31 0.26 0.87 -0.75 4.39 4.45 2jzpA12 THR 17 HB -0.11 0.03 0.07 -0.04 4.32 4.27 2jzpA12 THR 17 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 2jzpA12 GLN 18 H -0.26 0.66 0.38 -0.55 8.47 8.71 2jzpA12 GLN 18 HA -0.00 0.10 0.65 -0.75 4.36 4.35 2jzpA12 GLN 18 HB2 0.25 -0.01 -0.26 -0.04 2.15 2.09 2jzpA12 GLN 18 HB3 0.09 -0.01 0.01 -0.04 2.02 2.06 2jzpA12 GLN 18 HG2 0.06 0.01 0.09 -0.04 2.40 2.52 2jzpA12 GLN 18 HG3 0.09 0.05 0.14 -0.04 2.39 2.63 2jzpA12 GLN 18 HE21 0.31 -0.00 -0.08 -0.04 6.97 7.16 2jzpA12 GLN 18 HE22 0.29 -0.01 -0.05 -0.04 7.69 7.88 2jzpA12 THR 19 H -0.04 0.29 0.22 -0.55 8.28 8.21 2jzpA12 THR 19 HA -0.10 0.24 0.79 -0.75 4.39 4.58 2jzpA12 THR 19 HB -0.05 -0.02 0.09 -0.04 4.32 4.29 2jzpA12 THR 19 HG23 -0.05 0.01 0.02 -0.04 1.22 1.15 2jzpA12 ALA 20 H -0.11 0.58 0.33 -0.55 8.40 8.65 2jzpA12 ALA 20 HA -0.20 0.12 0.76 -0.75 4.34 4.27 2jzpA12 ALA 20 HB3 -0.51 0.03 -0.01 -0.04 1.41 0.88 2jzpA12 GLU 21 H -0.35 0.27 0.25 -0.55 8.60 8.22 2jzpA12 GLU 21 HA 0.01 0.27 0.99 -0.75 4.29 4.80 2jzpA12 GLU 21 HB2 -0.10 -0.02 0.01 -0.04 2.09 1.93 2jzpA12 GLU 21 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 2jzpA12 GLU 21 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.19 2jzpA12 GLU 21 HG3 -0.03 0.05 -0.10 -0.04 2.34 2.22 2jzpA12 PHE 22 H 0.20 0.67 0.33 -0.55 8.34 8.99 2jzpA12 PHE 22 HA -0.02 0.11 0.85 -0.75 4.62 4.80 2jzpA12 PHE 22 HB2 -0.08 0.05 0.09 -0.04 3.15 3.16 2jzpA12 PHE 22 HB3 -0.05 -0.02 0.00 -0.04 3.06 2.95 2jzpA12 PHE 22 HD2 -0.06 0.09 -0.13 -0.04 7.28 7.14 2jzpA12 PHE 22 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 2jzpA12 PHE 22 HZ -0.53 0.01 -0.10 -0.04 7.32 6.66 2jzpA12 GLN 23 H 0.09 0.19 0.20 -0.55 8.47 8.40 2jzpA12 GLN 23 HA 0.06 0.35 1.07 -0.75 4.36 5.08 2jzpA12 GLN 23 HB2 0.03 -0.03 0.06 -0.04 2.15 2.16 2jzpA12 GLN 23 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2jzpA12 GLN 23 HG2 0.02 0.06 -0.23 -0.04 2.40 2.21 2jzpA12 GLN 23 HG3 0.00 -0.05 -0.20 -0.04 2.39 2.10 2jzpA12 GLN 23 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 2jzpA12 GLN 23 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2jzpA12 GLY 24 H 0.04 0.52 0.34 -0.55 8.43 8.78 2jzpA12 GLY 24 HA2 0.03 0.04 0.33 -0.51 4.01 3.91 2jzpA12 GLY 24 HA3 0.03 0.09 0.86 -0.51 4.01 4.48 2jzpA12 THR 25 H 0.03 0.08 0.19 -0.55 8.28 8.03 2jzpA12 THR 25 HA 0.07 0.35 0.75 -0.75 4.39 4.81 2jzpA12 THR 25 HB 0.07 -0.03 0.19 -0.04 4.32 4.51 2jzpA12 THR 25 HG23 0.04 0.06 0.11 -0.04 1.22 1.39 2jzpA12 PHE 26 H 0.19 0.24 0.16 -0.55 8.34 8.39 2jzpA12 PHE 26 HA -0.01 0.15 0.32 -0.75 4.62 4.33 2jzpA12 PHE 26 HB2 0.00 0.09 0.10 -0.04 3.15 3.30 2jzpA12 PHE 26 HB3 -0.01 -0.06 0.16 -0.04 3.06 3.11 2jzpA12 PHE 26 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.10 2jzpA12 PHE 26 HE2 -0.08 0.04 -0.02 -0.04 7.38 7.28 2jzpA12 PHE 26 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 2jzpA12 GLU 27 H 0.18 0.09 -0.07 -0.55 8.60 8.25 2jzpA12 GLU 27 HA -0.10 0.13 0.37 -0.75 4.29 3.94 2jzpA12 GLU 27 HB2 0.05 0.07 0.02 -0.04 2.09 2.19 2jzpA12 GLU 27 HB3 0.15 0.06 0.09 -0.04 1.99 2.26 2jzpA12 GLU 27 HG2 0.08 -0.15 0.07 -0.04 2.34 2.30 2jzpA12 GLU 27 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 2jzpA12 GLN 28 H -0.02 0.02 -0.27 -0.55 8.47 7.66 2jzpA12 GLN 28 HA -0.05 0.08 0.37 -0.75 4.36 4.00 2jzpA12 GLN 28 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 2jzpA12 GLN 28 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 2jzpA12 GLN 28 HG2 -0.00 0.03 -0.16 -0.04 2.40 2.23 2jzpA12 GLN 28 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2jzpA12 GLN 28 HE21 0.04 0.15 0.07 -0.04 6.97 7.19 2jzpA12 GLN 28 HE22 0.03 0.03 0.12 -0.04 7.69 7.83 2jzpA12 ALA 29 H -0.09 0.61 -0.23 -0.55 8.40 8.14 2jzpA12 ALA 29 HA -0.12 -0.02 0.16 -0.75 4.34 3.60 2jzpA12 ALA 29 HB3 -0.08 0.02 -0.17 -0.04 1.41 1.13 2jzpA12 THR 30 H -0.36 0.25 -0.66 -0.55 8.28 6.95 2jzpA12 THR 30 HA -0.57 0.09 0.69 -0.75 4.39 3.83 2jzpA12 THR 30 HB -0.39 0.04 0.17 -0.04 4.32 4.11 2jzpA12 THR 30 HG23 -0.30 -0.02 -0.07 -0.04 1.22 0.79 2jzpA12 SER 31 H -0.25 0.65 0.10 -0.55 8.46 8.41 2jzpA12 SER 31 HA -0.08 0.02 0.36 -0.75 4.49 4.04 2jzpA12 SER 31 HB2 -0.04 0.09 0.15 -0.04 3.95 4.11 2jzpA12 SER 31 HB3 -0.04 0.00 0.08 -0.04 3.93 3.93 2jzpA12 GLU 32 H -0.22 0.79 -0.02 -0.55 8.60 8.61 2jzpA12 GLU 32 HA -0.03 0.03 0.41 -0.75 4.29 3.94 2jzpA12 GLU 32 HB2 -0.10 0.16 0.01 -0.04 2.09 2.12 2jzpA12 GLU 32 HB3 0.06 0.01 -0.05 -0.04 1.99 1.97 2jzpA12 GLU 32 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 2jzpA12 GLU 32 HG3 0.06 -0.00 -0.02 -0.04 2.34 2.33 2jzpA12 ALA 33 H -0.65 0.32 -0.50 -0.55 8.40 7.02 2jzpA12 ALA 33 HA -1.11 0.03 0.33 -0.75 4.34 2.83 2jzpA12 ALA 33 HB3 -0.76 0.08 0.01 -0.04 1.41 0.70 2jzpA12 TYR 34 H -0.37 0.33 -0.27 -0.55 8.29 7.42 2jzpA12 TYR 34 HA -0.36 0.04 0.37 -0.75 4.56 3.86 2jzpA12 TYR 34 HB2 0.04 0.15 0.13 -0.04 3.06 3.34 2jzpA12 TYR 34 HB3 0.33 -0.03 0.01 -0.04 2.98 3.26 2jzpA12 TYR 34 HD2 -0.05 -0.04 -0.10 -0.04 7.15 6.92 2jzpA12 TYR 34 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.65 2jzpA12 ALA 35 H 0.05 0.44 -0.23 -0.55 8.40 8.11 2jzpA12 ALA 35 HA 0.17 0.03 0.32 -0.75 4.34 4.10 2jzpA12 ALA 35 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 2jzpA12 TYR 36 H 0.15 0.59 -0.17 -0.55 8.29 8.32 2jzpA12 TYR 36 HA 0.10 -0.00 0.34 -0.75 4.56 4.24 2jzpA12 TYR 36 HB2 0.27 0.09 0.10 -0.04 3.06 3.48 2jzpA12 TYR 36 HB3 0.09 0.13 0.08 -0.04 2.98 3.24 2jzpA12 TYR 36 HD2 0.19 0.02 -0.23 -0.04 7.15 7.08 2jzpA12 TYR 36 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 2jzpA12 ALA 37 H -0.04 0.43 -0.32 -0.55 8.40 7.93 2jzpA12 ALA 37 HA 0.14 0.01 0.35 -0.75 4.34 4.08 2jzpA12 ALA 37 HB3 -1.43 0.03 -0.00 -0.04 1.41 -0.04 2jzpA12 ASP 38 H 0.19 0.41 -0.40 -0.55 8.40 8.05 2jzpA12 ASP 38 HA 0.66 0.00 0.31 -0.75 4.63 4.85 2jzpA12 ASP 38 HB2 0.37 0.15 0.15 -0.04 2.71 3.34 2jzpA12 ASP 38 HB3 0.21 0.05 0.07 -0.04 2.70 2.99 2jzpA12 THR 39 H 0.14 0.42 -0.19 -0.55 8.28 8.10 2jzpA12 THR 39 HA 0.08 0.05 0.36 -0.75 4.39 4.13 2jzpA12 THR 39 HB 0.01 0.04 0.10 -0.04 4.32 4.43 2jzpA12 THR 39 HG23 -0.09 0.05 0.01 -0.04 1.22 1.15 2jzpA12 LEU 40 H 0.18 0.33 -0.32 -0.55 8.37 8.02 2jzpA12 LEU 40 HA 0.01 0.03 0.51 -0.75 4.35 4.14 2jzpA12 LEU 40 HB2 0.28 0.19 0.03 -0.04 1.64 2.09 2jzpA12 LEU 40 HB3 -0.22 -0.08 0.07 -0.04 1.64 1.37 2jzpA12 LEU 40 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 2jzpA12 LEU 40 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.07 2jzpA12 LEU 40 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 2jzpA12 LYS 41 H 0.35 0.36 -0.49 -0.55 8.42 8.09 2jzpA12 LYS 41 HA 0.57 0.25 0.32 -0.75 4.32 4.71 2jzpA12 LYS 41 HB2 0.65 0.06 0.10 -0.04 1.87 2.64 2jzpA12 LYS 41 HB3 0.25 0.06 -0.01 -0.04 1.79 2.05 2jzpA12 LYS 41 HG2 0.09 -0.11 -0.14 -0.04 1.46 1.26 2jzpA12 LYS 41 HG3 0.17 0.10 -0.06 -0.04 1.46 1.63 2jzpA12 LYS 41 HD2 -0.40 -0.08 -0.02 -0.04 1.69 1.15 2jzpA12 LYS 41 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2jzpA12 LYS 41 HE2 0.09 0.10 -0.04 -0.04 2.99 3.11 2jzpA12 LYS 41 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.82 2jzpA12 GLN 42 H 0.11 0.17 -0.58 -0.55 8.47 7.63 2jzpA12 GLN 42 HA 0.06 0.15 0.71 -0.75 4.36 4.54 2jzpA12 GLN 42 HB2 0.05 0.07 0.07 -0.04 2.15 2.30 2jzpA12 GLN 42 HB3 0.03 -0.04 0.12 -0.04 2.02 2.08 2jzpA12 GLN 42 HG2 0.03 0.01 0.04 -0.04 2.40 2.44 2jzpA12 GLN 42 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 2jzpA12 GLN 42 HE21 0.02 0.02 -0.30 -0.04 6.97 6.67 2jzpA12 GLN 42 HE22 0.01 -0.01 -0.15 -0.04 7.69 7.49 2jzpA12 ASP 43 H 0.01 0.15 0.06 -0.55 8.40 8.07 2jzpA12 ASP 43 HA -0.01 0.10 0.47 -0.75 4.63 4.44 2jzpA12 ASP 43 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 2jzpA12 ASP 43 HB3 -0.09 0.04 0.09 -0.04 2.70 2.71 2jzpA12 ASN 44 H 0.05 0.21 -0.26 -0.55 8.53 7.98 2jzpA12 ASN 44 HA 0.00 0.09 0.83 -0.75 4.76 4.92 2jzpA12 ASN 44 HB2 -0.14 0.23 -0.01 -0.04 2.88 2.92 2jzpA12 ASN 44 HB3 -0.21 -0.13 0.09 -0.04 2.79 2.50 2jzpA12 ASN 44 HD21 -0.28 0.48 0.13 -0.04 7.03 7.32 2jzpA12 ASN 44 HD22 -0.47 -0.07 -0.05 -0.04 7.74 7.12 2jzpA12 GLY 45 H 0.16 0.08 -0.41 -0.55 8.43 7.71 2jzpA12 GLY 45 HA2 0.11 0.14 0.34 -0.51 4.01 4.09 2jzpA12 GLY 45 HA3 0.13 0.09 0.57 -0.51 4.01 4.28 2jzpA12 GLU 46 H 0.05 0.15 0.16 -0.55 8.60 8.41 2jzpA12 GLU 46 HA -0.22 0.06 0.44 -0.75 4.29 3.82 2jzpA12 GLU 46 HB2 -0.22 0.03 0.14 -0.04 2.09 2.00 2jzpA12 GLU 46 HB3 -0.10 -0.00 0.15 -0.04 1.99 2.00 2jzpA12 GLU 46 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 2jzpA12 GLU 46 HG3 -0.02 -0.02 -0.30 -0.04 2.34 1.95 2jzpA12 TRP 47 H -0.60 0.27 0.26 -0.55 7.97 7.35 2jzpA12 TRP 47 HA -0.17 0.15 0.81 -0.75 4.62 4.65 2jzpA12 TRP 47 HB2 -0.60 0.04 -0.04 -0.04 3.23 2.59 2jzpA12 TRP 47 HB3 -1.16 0.03 -0.17 -0.04 3.23 1.88 2jzpA12 TRP 47 HD1 -0.19 0.18 -0.20 -0.04 7.22 6.98 2jzpA12 TRP 47 HE1 0.06 0.10 -0.47 -0.04 10.20 9.85 2jzpA12 TRP 47 HE3 -0.19 0.01 -0.54 -0.04 7.59 6.83 2jzpA12 TRP 47 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.38 2jzpA12 TRP 47 HZ3 -0.29 -0.05 -0.11 -0.04 7.13 6.64 2jzpA12 TRP 47 HH2 -0.10 -0.05 -0.03 -0.04 7.19 6.97 2jzpA12 THR 48 H 0.18 0.67 0.38 -0.55 8.28 8.96 2jzpA12 THR 48 HA 0.11 0.09 0.67 -0.75 4.39 4.51 2jzpA12 THR 48 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 2jzpA12 THR 48 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.99 2jzpA12 VAL 49 H 0.11 0.21 0.13 -0.55 8.24 8.13 2jzpA12 VAL 49 HA 0.07 0.42 1.08 -0.75 4.13 4.95 2jzpA12 VAL 49 HB 0.25 -0.03 0.02 -0.04 2.12 2.32 2jzpA12 VAL 49 HG13 0.09 0.01 -0.30 -0.04 0.97 0.72 2jzpA12 VAL 49 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 2jzpA12 ASP 50 H 0.04 0.51 0.29 -0.55 8.40 8.69 2jzpA12 ASP 50 HA 0.04 0.15 0.88 -0.75 4.63 4.94 2jzpA12 ASP 50 HB2 0.02 0.04 0.09 -0.04 2.71 2.81 2jzpA12 ASP 50 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2jzpA12 VAL 51 H 0.03 0.18 0.17 -0.55 8.24 8.07 2jzpA12 VAL 51 HA 0.01 0.16 0.90 -0.75 4.13 4.44 2jzpA12 VAL 51 HB 0.04 0.04 0.00 -0.04 2.12 2.17 2jzpA12 VAL 51 HG13 0.03 -0.00 0.09 -0.04 0.97 1.05 2jzpA12 VAL 51 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.78 2jzpA12 ALA 52 H 0.00 0.72 0.35 -0.55 8.40 8.92 2jzpA12 ALA 52 HA 0.01 0.14 0.84 -0.75 4.34 4.58 2jzpA12 ALA 52 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2jzpA12 ASP 53 H 0.03 0.21 0.17 -0.55 8.40 8.25 2jzpA12 ASP 53 HA 0.06 0.09 0.39 -0.75 4.63 4.41 2jzpA12 ASP 53 HB2 0.06 0.05 0.04 -0.04 2.71 2.81 2jzpA12 ASP 53 HB3 0.12 -0.04 0.11 -0.04 2.70 2.85 2jzpA12 GLN 54 H 0.01 0.11 -0.09 -0.55 8.47 7.96 2jzpA12 GLN 54 HA -0.04 0.04 0.23 -0.75 4.36 3.84 2jzpA12 GLN 54 HB2 0.07 0.14 -0.14 -0.04 2.15 2.18 2jzpA12 GLN 54 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 2jzpA12 GLN 54 HG2 0.03 0.03 0.01 -0.04 2.40 2.43 2jzpA12 GLN 54 HG3 0.06 -0.13 -0.13 -0.04 2.39 2.15 2jzpA12 GLN 54 HE21 0.09 -0.05 -0.07 -0.04 6.97 6.89 2jzpA12 GLN 54 HE22 0.08 0.03 -0.03 -0.04 7.69 7.72 2jzpA12 GLY 55 H -0.09 0.27 -0.73 -0.55 8.43 7.33 2jzpA12 GLY 55 HA2 -0.08 -0.04 0.21 -0.51 4.01 3.59 2jzpA12 GLY 55 HA3 -0.16 0.16 0.81 -0.51 4.01 4.31 2jzpA12 TYR 56 H -0.06 0.38 0.17 -0.55 8.29 8.22 2jzpA12 TYR 56 HA -0.00 0.15 0.95 -0.75 4.56 4.90 2jzpA12 TYR 56 HB2 0.01 0.02 0.16 -0.04 3.06 3.21 2jzpA12 TYR 56 HB3 0.01 0.03 0.25 -0.04 2.98 3.23 2jzpA12 TYR 56 HD2 0.03 0.06 -0.01 -0.04 7.15 7.19 2jzpA12 TYR 56 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.74 2jzpA12 THR 57 H 0.03 0.36 0.07 -0.55 8.28 8.20 2jzpA12 THR 57 HA 0.03 0.26 0.92 -0.75 4.39 4.84 2jzpA12 THR 57 HB 0.03 -0.18 -0.13 -0.04 4.32 4.00 2jzpA12 THR 57 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 2jzpA12 LEU 58 H -0.02 0.83 0.32 -0.55 8.37 8.95 2jzpA12 LEU 58 HA -0.02 0.17 0.93 -0.75 4.35 4.68 2jzpA12 LEU 58 HB2 -0.10 0.04 0.16 -0.04 1.64 1.69 2jzpA12 LEU 58 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.46 2jzpA12 LEU 58 HG -0.12 -0.02 -0.21 -0.04 1.64 1.25 2jzpA12 LEU 58 HD13 -0.35 0.00 -0.07 -0.04 0.93 0.47 2jzpA12 LEU 58 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2jzpA12 ASN 59 H -0.00 0.72 0.27 -0.55 8.53 8.97 2jzpA12 ASN 59 HA -0.02 0.12 0.82 -0.75 4.76 4.92 2jzpA12 ASN 59 HB2 0.01 -0.07 0.27 -0.04 2.88 3.04 2jzpA12 ASN 59 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 2jzpA12 ASN 59 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.88 2jzpA12 ASN 59 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.57 2jzpA12 ILE 60 H -0.05 0.59 0.25 -0.55 8.25 8.48 2jzpA12 ILE 60 HA -0.06 0.16 0.93 -0.75 4.18 4.45 2jzpA12 ILE 60 HB -0.10 0.07 0.20 -0.04 1.89 2.02 2jzpA12 ILE 60 HG12 -0.13 -0.04 -0.20 -0.04 1.49 1.08 2jzpA12 ILE 60 HG13 -0.12 0.01 -0.12 -0.04 1.21 0.94 2jzpA12 ILE 60 HG23 -0.49 -0.01 -0.16 -0.04 0.93 0.23 2jzpA12 ILE 60 HD13 -0.28 -0.02 -0.14 -0.04 0.88 0.41 2jzpA12 GLN 61 H 0.00 0.56 0.36 -0.55 8.47 8.85 2jzpA12 GLN 61 HA 0.14 0.18 0.99 -0.75 4.36 4.92 2jzpA12 GLN 61 HB2 0.06 -0.01 0.08 -0.04 2.15 2.23 2jzpA12 GLN 61 HB3 0.09 0.09 0.01 -0.04 2.02 2.17 2jzpA12 GLN 61 HG2 0.04 0.05 -0.12 -0.04 2.40 2.32 2jzpA12 GLN 61 HG3 0.02 -0.06 -0.38 -0.04 2.39 1.94 2jzpA12 GLN 61 HE21 0.06 0.08 -0.04 -0.04 6.97 7.03 2jzpA12 GLN 61 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 2jzpA12 PHE 62 H 0.44 0.28 0.24 -0.55 8.34 8.74 2jzpA12 PHE 62 HA 0.28 0.18 0.86 -0.75 4.62 5.18 2jzpA12 PHE 62 HB2 0.22 -0.14 0.18 -0.04 3.15 3.37 2jzpA12 PHE 62 HB3 0.20 0.12 0.07 -0.04 3.06 3.41 2jzpA12 PHE 62 HD2 0.25 0.24 -0.14 -0.04 7.28 7.60 2jzpA12 PHE 62 HE2 0.22 0.00 -0.25 -0.04 7.38 7.31 2jzpA12 PHE 62 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 2jzpA12 ALA 63 H 0.25 0.75 0.26 -0.55 8.40 9.12 2jzpA12 ALA 63 HA 0.12 0.11 0.76 -0.75 4.34 4.57 2jzpA12 ALA 63 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.40 2jzpA12 GLY 64 H 0.23 0.24 0.09 -0.55 8.43 8.44 2jzpA12 GLY 64 HA2 0.11 0.11 0.16 -0.51 4.01 3.88 2jzpA12 GLY 64 HA3 0.08 0.14 0.55 -0.51 4.01 4.28