============================================================================= 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 5.094 0.378 -6.019 -99.200 -91.000 PHE 22 1.000 -7.909 -0.542 -4.671 -99.200 -91.000 PHE 26 1.000 -14.603 1.067 5.877 -99.200 -91.000 TYR 34 0.840 -5.801 -4.937 3.768 -99.200 -91.000 TYR 36 0.840 -3.319 -2.258 -7.733 -99.200 -91.000 TRP 47 1.040 1.408 -5.673 1.352 -99.200 -91.000 TRP6 47 1.020 -0.282 -5.594 3.057 -99.200 -91.000 TYR 56 0.840 -14.900 6.941 4.732 -99.200 -91.000 PHE 62 1.000 4.000 -3.035 -1.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA16 MET 1 HA 0.02 -0.13 0.24 -0.75 4.52 3.90 2jzpA16 MET 1 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 2jzpA16 MET 1 HB3 0.01 -0.00 0.07 -0.04 2.03 2.07 2jzpA16 MET 1 HG2 0.01 0.01 0.10 -0.04 2.63 2.70 2jzpA16 MET 1 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.47 2jzpA16 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2jzpA16 GLU 2 H 0.03 0.18 0.13 -0.55 8.60 8.39 2jzpA16 GLU 2 HA 0.02 0.09 0.55 -0.75 4.29 4.19 2jzpA16 GLU 2 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 2jzpA16 GLU 2 HB3 0.02 0.18 -0.09 -0.04 1.99 2.05 2jzpA16 GLU 2 HG2 0.06 -0.08 -0.12 -0.04 2.34 2.16 2jzpA16 GLU 2 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 2jzpA16 GLU 3 H 0.02 0.23 0.16 -0.55 8.60 8.45 2jzpA16 GLU 3 HA 0.04 0.16 0.70 -0.75 4.29 4.44 2jzpA16 GLU 3 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2jzpA16 GLU 3 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2jzpA16 GLU 3 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2jzpA16 GLU 3 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 2jzpA16 VAL 4 H 0.06 0.63 0.33 -0.55 8.24 8.72 2jzpA16 VAL 4 HA -0.03 0.17 0.75 -0.75 4.13 4.26 2jzpA16 VAL 4 HB 0.11 0.01 0.05 -0.04 2.12 2.25 2jzpA16 VAL 4 HG13 0.17 0.01 -0.25 -0.04 0.97 0.86 2jzpA16 VAL 4 HG23 0.28 -0.00 -0.23 -0.04 0.95 0.95 2jzpA16 THR 5 H -0.07 0.24 0.09 -0.55 8.28 7.99 2jzpA16 THR 5 HA 0.00 0.28 0.86 -0.75 4.39 4.78 2jzpA16 THR 5 HB -0.06 0.00 0.10 -0.04 4.32 4.32 2jzpA16 THR 5 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.00 2jzpA16 ILE 6 H 0.04 0.72 0.21 -0.55 8.25 8.68 2jzpA16 ILE 6 HA 0.09 0.34 1.00 -0.75 4.18 4.86 2jzpA16 ILE 6 HB 0.04 -0.07 0.05 -0.04 1.89 1.87 2jzpA16 ILE 6 HG12 0.14 0.07 -0.09 -0.04 1.49 1.57 2jzpA16 ILE 6 HG13 0.06 -0.11 -0.21 -0.04 1.21 0.91 2jzpA16 ILE 6 HG23 -0.06 0.01 -0.28 -0.04 0.93 0.56 2jzpA16 ILE 6 HD13 -0.42 -0.02 -0.14 -0.04 0.88 0.26 2jzpA16 LYS 7 H 0.02 0.80 0.31 -0.55 8.42 9.00 2jzpA16 LYS 7 HA -0.09 0.15 0.95 -0.75 4.32 4.57 2jzpA16 LYS 7 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 2jzpA16 LYS 7 HB3 -0.02 -0.06 0.25 -0.04 1.79 1.92 2jzpA16 LYS 7 HG2 -0.08 0.07 -0.07 -0.04 1.46 1.34 2jzpA16 LYS 7 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.33 2jzpA16 LYS 7 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 2jzpA16 LYS 7 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2jzpA16 LYS 7 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2jzpA16 LYS 7 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.80 2jzpA16 ALA 8 H -0.12 0.56 0.26 -0.55 8.40 8.56 2jzpA16 ALA 8 HA -0.04 0.10 0.89 -0.75 4.34 4.54 2jzpA16 ALA 8 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 2jzpA16 ASN 9 H -0.05 0.76 0.38 -0.55 8.53 9.07 2jzpA16 ASN 9 HA -0.07 0.10 0.86 -0.75 4.76 4.89 2jzpA16 ASN 9 HB2 -0.04 -0.06 0.30 -0.04 2.88 3.04 2jzpA16 ASN 9 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 2jzpA16 ASN 9 HD21 -0.03 0.37 0.10 -0.04 7.03 7.43 2jzpA16 ASN 9 HD22 -0.02 -0.08 -0.03 -0.04 7.74 7.56 2jzpA16 LEU 10 H -0.11 0.77 0.41 -0.55 8.37 8.89 2jzpA16 LEU 10 HA -0.04 0.24 0.90 -0.75 4.35 4.69 2jzpA16 LEU 10 HB2 -0.22 -0.01 0.02 -0.04 1.64 1.39 2jzpA16 LEU 10 HB3 -0.37 -0.02 -0.09 -0.04 1.64 1.11 2jzpA16 LEU 10 HG -0.01 -0.02 -0.55 -0.04 1.64 1.01 2jzpA16 LEU 10 HD13 0.15 -0.02 -0.22 -0.04 0.93 0.80 2jzpA16 LEU 10 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 2jzpA16 ILE 11 H 0.01 0.57 0.28 -0.55 8.25 8.56 2jzpA16 ILE 11 HA -0.15 0.23 0.96 -0.75 4.18 4.46 2jzpA16 ILE 11 HB 0.06 -0.09 0.18 -0.04 1.89 2.00 2jzpA16 ILE 11 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 2jzpA16 ILE 11 HG13 -0.04 0.03 -0.18 -0.04 1.21 0.98 2jzpA16 ILE 11 HG23 0.04 0.04 -0.07 -0.04 0.93 0.89 2jzpA16 ILE 11 HD13 -0.01 -0.03 -0.36 -0.04 0.88 0.43 2jzpA16 PHE 12 H -0.05 0.69 0.17 -0.55 8.34 8.60 2jzpA16 PHE 12 HA 0.01 0.14 0.86 -0.75 4.62 4.88 2jzpA16 PHE 12 HB2 -0.03 -0.04 0.04 -0.04 3.15 3.07 2jzpA16 PHE 12 HB3 -0.09 -0.06 0.06 -0.04 3.06 2.93 2jzpA16 PHE 12 HD2 -0.41 0.00 -0.10 -0.04 7.28 6.73 2jzpA16 PHE 12 HE2 -0.32 0.02 -0.13 -0.04 7.38 6.90 2jzpA16 PHE 12 HZ -0.08 0.00 -0.11 -0.04 7.32 7.09 2jzpA16 ALA 13 H 0.25 0.19 0.13 -0.55 8.40 8.43 2jzpA16 ALA 13 HA 0.15 0.20 0.25 -0.75 4.34 4.18 2jzpA16 ALA 13 HB3 0.13 0.04 -0.13 -0.04 1.41 1.41 2jzpA16 ASN 14 H 0.12 0.01 -0.37 -0.55 8.53 7.74 2jzpA16 ASN 14 HA 0.05 0.15 0.48 -0.75 4.76 4.68 2jzpA16 ASN 14 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 2jzpA16 ASN 14 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.71 2jzpA16 ASN 14 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2jzpA16 ASN 14 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2jzpA16 GLY 15 H 0.11 0.45 -0.60 -0.55 8.43 7.85 2jzpA16 GLY 15 HA2 0.07 0.06 0.26 -0.51 4.01 3.89 2jzpA16 GLY 15 HA3 0.05 0.08 0.49 -0.51 4.01 4.12 2jzpA16 SER 16 H 0.12 -0.03 -0.41 -0.55 8.46 7.60 2jzpA16 SER 16 HA 0.06 0.07 0.42 -0.75 4.49 4.29 2jzpA16 SER 16 HB2 0.33 -0.07 -0.06 -0.04 3.95 4.11 2jzpA16 SER 16 HB3 0.13 0.06 0.03 -0.04 3.93 4.11 2jzpA16 THR 17 H 0.03 0.14 0.22 -0.55 8.28 8.12 2jzpA16 THR 17 HA -0.10 0.26 1.04 -0.75 4.39 4.83 2jzpA16 THR 17 HB -0.04 0.00 0.04 -0.04 4.32 4.29 2jzpA16 THR 17 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 2jzpA16 GLN 18 H -0.16 0.73 0.40 -0.55 8.47 8.90 2jzpA16 GLN 18 HA -0.04 0.07 0.70 -0.75 4.36 4.33 2jzpA16 GLN 18 HB2 0.01 0.04 -0.18 -0.04 2.15 1.98 2jzpA16 GLN 18 HB3 -0.26 -0.01 -0.06 -0.04 2.02 1.65 2jzpA16 GLN 18 HG2 -0.01 0.01 -0.24 -0.04 2.40 2.12 2jzpA16 GLN 18 HG3 0.01 -0.01 0.09 -0.04 2.39 2.44 2jzpA16 GLN 18 HE21 0.20 -0.02 -0.14 -0.04 6.97 6.97 2jzpA16 GLN 18 HE22 0.40 -0.01 -0.09 -0.04 7.69 7.95 2jzpA16 THR 19 H -0.06 0.22 0.21 -0.55 8.28 8.10 2jzpA16 THR 19 HA -0.10 0.25 1.04 -0.75 4.39 4.82 2jzpA16 THR 19 HB -0.08 -0.02 0.04 -0.04 4.32 4.21 2jzpA16 THR 19 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.10 2jzpA16 ALA 20 H -0.18 0.74 0.37 -0.55 8.40 8.78 2jzpA16 ALA 20 HA -0.36 0.12 0.72 -0.75 4.34 4.06 2jzpA16 ALA 20 HB3 -0.65 0.02 0.02 -0.04 1.41 0.75 2jzpA16 GLU 21 H -0.58 0.24 0.09 -0.55 8.60 7.81 2jzpA16 GLU 21 HA -0.28 0.25 0.94 -0.75 4.29 4.45 2jzpA16 GLU 21 HB2 -0.20 -0.02 0.06 -0.04 2.09 1.88 2jzpA16 GLU 21 HB3 -0.15 0.01 -0.05 -0.04 1.99 1.75 2jzpA16 GLU 21 HG2 -0.12 0.03 -0.03 -0.04 2.34 2.18 2jzpA16 GLU 21 HG3 -0.16 -0.01 -0.35 -0.04 2.34 1.78 2jzpA16 PHE 22 H -0.14 0.69 0.28 -0.55 8.34 8.62 2jzpA16 PHE 22 HA -0.09 0.11 0.90 -0.75 4.62 4.78 2jzpA16 PHE 22 HB2 -0.12 0.04 0.19 -0.04 3.15 3.23 2jzpA16 PHE 22 HB3 -0.09 -0.01 0.10 -0.04 3.06 3.02 2jzpA16 PHE 22 HD2 -0.14 0.05 -0.00 -0.04 7.28 7.14 2jzpA16 PHE 22 HE2 -0.23 0.02 -0.07 -0.04 7.38 7.07 2jzpA16 PHE 22 HZ -0.60 0.02 -0.09 -0.04 7.32 6.60 2jzpA16 GLN 23 H 0.08 0.19 0.24 -0.55 8.47 8.43 2jzpA16 GLN 23 HA 0.03 0.36 0.96 -0.75 4.36 4.95 2jzpA16 GLN 23 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 2jzpA16 GLN 23 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2jzpA16 GLN 23 HG2 -0.02 0.05 -0.09 -0.04 2.40 2.29 2jzpA16 GLN 23 HG3 -0.04 0.03 -0.18 -0.04 2.39 2.16 2jzpA16 GLN 23 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 2jzpA16 GLN 23 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.58 2jzpA16 GLY 24 H 0.04 0.41 0.31 -0.55 8.43 8.64 2jzpA16 GLY 24 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2jzpA16 GLY 24 HA3 0.04 0.12 0.83 -0.51 4.01 4.49 2jzpA16 THR 25 H 0.04 0.10 0.18 -0.55 8.28 8.05 2jzpA16 THR 25 HA 0.09 0.36 0.86 -0.75 4.39 4.95 2jzpA16 THR 25 HB 0.09 0.00 0.20 -0.04 4.32 4.57 2jzpA16 THR 25 HG23 0.05 0.07 0.10 -0.04 1.22 1.39 2jzpA16 PHE 26 H 0.25 0.25 0.15 -0.55 8.34 8.44 2jzpA16 PHE 26 HA 0.07 0.13 0.26 -0.75 4.62 4.32 2jzpA16 PHE 26 HB2 0.08 0.08 0.10 -0.04 3.15 3.36 2jzpA16 PHE 26 HB3 0.03 -0.06 0.14 -0.04 3.06 3.13 2jzpA16 PHE 26 HD2 0.08 -0.04 -0.10 -0.04 7.28 7.17 2jzpA16 PHE 26 HE2 -0.18 0.02 -0.09 -0.04 7.38 7.09 2jzpA16 PHE 26 HZ -0.13 0.03 -0.01 -0.04 7.32 7.18 2jzpA16 GLU 27 H 0.21 0.10 -0.10 -0.55 8.60 8.27 2jzpA16 GLU 27 HA 0.00 0.12 0.34 -0.75 4.29 3.99 2jzpA16 GLU 27 HB2 0.07 -0.07 0.08 -0.04 2.09 2.13 2jzpA16 GLU 27 HB3 0.05 0.07 -0.01 -0.04 1.99 2.07 2jzpA16 GLU 27 HG2 0.14 0.06 0.02 -0.04 2.34 2.51 2jzpA16 GLU 27 HG3 0.21 -0.06 0.06 -0.04 2.34 2.51 2jzpA16 GLN 28 H 0.03 0.02 -0.30 -0.55 8.47 7.68 2jzpA16 GLN 28 HA -0.01 0.07 0.33 -0.75 4.36 3.99 2jzpA16 GLN 28 HB2 0.02 -0.02 0.11 -0.04 2.15 2.23 2jzpA16 GLN 28 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2jzpA16 GLN 28 HG2 -0.00 0.07 -0.19 -0.04 2.40 2.23 2jzpA16 GLN 28 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 2jzpA16 GLN 28 HE21 0.03 0.09 0.08 -0.04 6.97 7.14 2jzpA16 GLN 28 HE22 0.03 -0.01 0.11 -0.04 7.69 7.78 2jzpA16 ALA 29 H -0.02 0.63 -0.24 -0.55 8.40 8.22 2jzpA16 ALA 29 HA -0.07 -0.00 0.27 -0.75 4.34 3.79 2jzpA16 ALA 29 HB3 0.02 0.03 -0.20 -0.04 1.41 1.21 2jzpA16 THR 30 H -0.21 0.43 -0.41 -0.55 8.28 7.54 2jzpA16 THR 30 HA -0.39 0.05 0.45 -0.75 4.39 3.74 2jzpA16 THR 30 HB -0.17 0.07 0.13 -0.04 4.32 4.30 2jzpA16 THR 30 HG23 -0.22 -0.02 -0.05 -0.04 1.22 0.89 2jzpA16 SER 31 H -0.12 0.61 -0.02 -0.55 8.46 8.37 2jzpA16 SER 31 HA 0.10 0.00 0.38 -0.75 4.49 4.22 2jzpA16 SER 31 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 2jzpA16 SER 31 HB3 -0.04 0.10 0.15 -0.04 3.93 4.10 2jzpA16 GLU 32 H -0.27 0.53 -0.24 -0.55 8.60 8.07 2jzpA16 GLU 32 HA -0.28 -0.00 0.34 -0.75 4.29 3.60 2jzpA16 GLU 32 HB2 -0.73 0.15 0.13 -0.04 2.09 1.61 2jzpA16 GLU 32 HB3 -1.11 -0.04 0.00 -0.04 1.99 0.80 2jzpA16 GLU 32 HG2 -0.14 0.15 -0.01 -0.04 2.34 2.30 2jzpA16 GLU 32 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.20 2jzpA16 ALA 33 H -0.71 0.47 -0.25 -0.55 8.40 7.35 2jzpA16 ALA 33 HA -0.55 -0.01 0.36 -0.75 4.34 3.39 2jzpA16 ALA 33 HB3 -0.45 0.05 0.08 -0.04 1.41 1.05 2jzpA16 TYR 34 H -0.43 0.40 -0.20 -0.55 8.29 7.51 2jzpA16 TYR 34 HA -0.28 0.05 0.45 -0.75 4.56 4.03 2jzpA16 TYR 34 HB2 0.01 0.09 0.09 -0.04 3.06 3.20 2jzpA16 TYR 34 HB3 0.21 -0.02 0.03 -0.04 2.98 3.16 2jzpA16 TYR 34 HD2 -0.25 -0.01 -0.08 -0.04 7.15 6.76 2jzpA16 TYR 34 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.64 2jzpA16 ALA 35 H -0.02 0.53 -0.16 -0.55 8.40 8.19 2jzpA16 ALA 35 HA 0.11 0.02 0.38 -0.75 4.34 4.09 2jzpA16 ALA 35 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2jzpA16 TYR 36 H 0.04 0.75 0.00 -0.55 8.29 8.54 2jzpA16 TYR 36 HA 0.08 0.01 0.38 -0.75 4.56 4.27 2jzpA16 TYR 36 HB2 0.07 0.04 0.11 -0.04 3.06 3.24 2jzpA16 TYR 36 HB3 0.09 0.07 0.10 -0.04 2.98 3.21 2jzpA16 TYR 36 HD2 0.17 0.01 -0.11 -0.04 7.15 7.18 2jzpA16 TYR 36 HE2 0.10 -0.00 -0.07 -0.04 6.85 6.84 2jzpA16 ALA 37 H 0.10 0.52 -0.22 -0.55 8.40 8.26 2jzpA16 ALA 37 HA 0.32 -0.01 0.30 -0.75 4.34 4.20 2jzpA16 ALA 37 HB3 -0.53 0.02 0.04 -0.04 1.41 0.90 2jzpA16 ASP 38 H 0.22 0.40 -0.51 -0.55 8.40 7.96 2jzpA16 ASP 38 HA 0.40 0.00 0.37 -0.75 4.63 4.65 2jzpA16 ASP 38 HB2 0.24 0.17 0.18 -0.04 2.71 3.26 2jzpA16 ASP 38 HB3 0.14 0.06 0.08 -0.04 2.70 2.93 2jzpA16 THR 39 H 0.08 0.43 -0.18 -0.55 8.28 8.06 2jzpA16 THR 39 HA 0.04 0.04 0.38 -0.75 4.39 4.10 2jzpA16 THR 39 HB -0.03 0.07 0.14 -0.04 4.32 4.46 2jzpA16 THR 39 HG23 -0.22 0.04 -0.05 -0.04 1.22 0.95 2jzpA16 LEU 40 H 0.13 0.35 -0.46 -0.55 8.37 7.85 2jzpA16 LEU 40 HA -0.06 0.06 0.66 -0.75 4.35 4.26 2jzpA16 LEU 40 HB2 0.17 0.16 0.03 -0.04 1.64 1.96 2jzpA16 LEU 40 HB3 -0.22 -0.09 0.05 -0.04 1.64 1.35 2jzpA16 LEU 40 HG -0.14 0.11 -0.08 -0.04 1.64 1.50 2jzpA16 LEU 40 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.93 2jzpA16 LEU 40 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.59 2jzpA16 LYS 41 H 0.31 0.35 -0.25 -0.55 8.42 8.29 2jzpA16 LYS 41 HA 0.54 0.27 0.25 -0.75 4.32 4.63 2jzpA16 LYS 41 HB2 0.43 0.08 0.17 -0.04 1.87 2.50 2jzpA16 LYS 41 HB3 0.18 0.02 -0.01 -0.04 1.79 1.95 2jzpA16 LYS 41 HG2 0.09 -0.11 -0.19 -0.04 1.46 1.21 2jzpA16 LYS 41 HG3 0.32 0.11 0.00 -0.04 1.46 1.85 2jzpA16 LYS 41 HD2 -0.45 -0.12 0.03 -0.04 1.69 1.10 2jzpA16 LYS 41 HD3 0.20 0.02 -0.03 -0.04 1.68 1.83 2jzpA16 LYS 41 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.82 2jzpA16 LYS 41 HE3 -0.14 -0.03 0.00 -0.04 2.99 2.78 2jzpA16 GLN 42 H 0.08 0.14 -0.80 -0.55 8.47 7.34 2jzpA16 GLN 42 HA 0.04 0.14 0.67 -0.75 4.36 4.46 2jzpA16 GLN 42 HB2 0.03 0.07 0.05 -0.04 2.15 2.26 2jzpA16 GLN 42 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.06 2jzpA16 GLN 42 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.31 2jzpA16 GLN 42 HG3 0.02 0.01 0.04 -0.04 2.39 2.41 2jzpA16 GLN 42 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2jzpA16 GLN 42 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2jzpA16 ASP 43 H -0.03 0.16 0.08 -0.55 8.40 8.07 2jzpA16 ASP 43 HA -0.02 0.09 0.36 -0.75 4.63 4.30 2jzpA16 ASP 43 HB2 -0.13 0.03 0.10 -0.04 2.71 2.66 2jzpA16 ASP 43 HB3 -0.10 -0.00 0.11 -0.04 2.70 2.67 2jzpA16 ASN 44 H 0.00 0.29 -0.37 -0.55 8.53 7.91 2jzpA16 ASN 44 HA -0.00 0.06 0.84 -0.75 4.76 4.90 2jzpA16 ASN 44 HB2 -0.24 0.21 -0.07 -0.04 2.88 2.75 2jzpA16 ASN 44 HB3 -0.11 -0.17 0.12 -0.04 2.79 2.59 2jzpA16 ASN 44 HD21 -0.32 0.50 0.13 -0.04 7.03 7.30 2jzpA16 ASN 44 HD22 -0.66 -0.06 -0.04 -0.04 7.74 6.94 2jzpA16 GLY 45 H 0.13 0.16 -0.44 -0.55 8.43 7.74 2jzpA16 GLY 45 HA2 0.10 0.15 0.37 -0.51 4.01 4.12 2jzpA16 GLY 45 HA3 0.12 0.08 0.53 -0.51 4.01 4.23 2jzpA16 GLU 46 H 0.04 0.12 0.18 -0.55 8.60 8.40 2jzpA16 GLU 46 HA -0.15 0.06 0.51 -0.75 4.29 3.96 2jzpA16 GLU 46 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 2jzpA16 GLU 46 HB3 -0.19 0.06 0.08 -0.04 1.99 1.90 2jzpA16 GLU 46 HG2 -0.11 0.01 0.08 -0.04 2.34 2.28 2jzpA16 GLU 46 HG3 -0.12 -0.00 0.07 -0.04 2.34 2.25 2jzpA16 TRP 47 H -0.65 0.16 0.23 -0.55 7.97 7.16 2jzpA16 TRP 47 HA -0.19 0.12 0.99 -0.75 4.62 4.78 2jzpA16 TRP 47 HB2 -0.67 0.05 -0.08 -0.04 3.23 2.49 2jzpA16 TRP 47 HB3 -1.44 0.05 -0.17 -0.04 3.23 1.63 2jzpA16 TRP 47 HD1 -0.30 0.12 -0.14 -0.04 7.22 6.87 2jzpA16 TRP 47 HE1 0.02 0.01 -0.27 -0.04 10.20 9.92 2jzpA16 TRP 47 HE3 -0.11 0.06 -0.71 -0.04 7.59 6.79 2jzpA16 TRP 47 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.43 2jzpA16 TRP 47 HZ3 -0.00 -0.06 -0.17 -0.04 7.13 6.86 2jzpA16 TRP 47 HH2 -0.28 -0.03 -0.06 -0.04 7.19 6.78 2jzpA16 THR 48 H 0.21 0.74 0.37 -0.55 8.28 9.04 2jzpA16 THR 48 HA 0.18 0.11 0.82 -0.75 4.39 4.74 2jzpA16 THR 48 HB 0.08 0.01 0.13 -0.04 4.32 4.50 2jzpA16 THR 48 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 2jzpA16 VAL 49 H 0.20 0.19 0.23 -0.55 8.24 8.31 2jzpA16 VAL 49 HA 0.09 0.37 1.02 -0.75 4.13 4.86 2jzpA16 VAL 49 HB 0.26 0.02 -0.22 -0.04 2.12 2.14 2jzpA16 VAL 49 HG13 0.32 -0.01 -0.08 -0.04 0.97 1.17 2jzpA16 VAL 49 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 2jzpA16 ASP 50 H 0.04 0.30 0.28 -0.55 8.40 8.47 2jzpA16 ASP 50 HA 0.05 0.08 0.62 -0.75 4.63 4.63 2jzpA16 ASP 50 HB2 0.03 0.07 -0.04 -0.04 2.71 2.73 2jzpA16 ASP 50 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.59 2jzpA16 VAL 51 H 0.03 0.20 0.17 -0.55 8.24 8.10 2jzpA16 VAL 51 HA 0.01 0.23 0.99 -0.75 4.13 4.61 2jzpA16 VAL 51 HB 0.04 0.02 0.02 -0.04 2.12 2.16 2jzpA16 VAL 51 HG13 0.03 0.00 0.06 -0.04 0.97 1.03 2jzpA16 VAL 51 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 2jzpA16 ALA 52 H 0.01 0.70 0.36 -0.55 8.40 8.92 2jzpA16 ALA 52 HA 0.02 0.11 0.67 -0.75 4.34 4.38 2jzpA16 ALA 52 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2jzpA16 ASP 53 H 0.03 0.22 0.15 -0.55 8.40 8.25 2jzpA16 ASP 53 HA 0.06 0.10 0.33 -0.75 4.63 4.36 2jzpA16 ASP 53 HB2 0.11 0.01 -0.12 -0.04 2.71 2.67 2jzpA16 ASP 53 HB3 0.18 0.07 0.16 -0.04 2.70 3.07 2jzpA16 GLN 54 H -0.00 0.08 -0.24 -0.55 8.47 7.76 2jzpA16 GLN 54 HA -0.04 0.04 0.22 -0.75 4.36 3.82 2jzpA16 GLN 54 HB2 -0.23 0.12 -0.04 -0.04 2.15 1.95 2jzpA16 GLN 54 HB3 -0.19 0.03 0.18 -0.04 2.02 1.99 2jzpA16 GLN 54 HG2 -0.03 -0.09 -0.07 -0.04 2.40 2.18 2jzpA16 GLN 54 HG3 -0.05 0.05 -0.03 -0.04 2.39 2.31 2jzpA16 GLN 54 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 2jzpA16 GLN 54 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 2jzpA16 GLY 55 H 0.01 0.24 -0.32 -0.55 8.43 7.81 2jzpA16 GLY 55 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2jzpA16 GLY 55 HA3 0.17 0.10 0.50 -0.51 4.01 4.26 2jzpA16 TYR 56 H -0.00 0.51 -0.39 -0.55 8.29 7.85 2jzpA16 TYR 56 HA 0.07 0.04 0.55 -0.75 4.56 4.47 2jzpA16 TYR 56 HB2 0.05 0.03 0.16 -0.04 3.06 3.26 2jzpA16 TYR 56 HB3 0.05 0.03 0.23 -0.04 2.98 3.24 2jzpA16 TYR 56 HD2 0.14 -0.02 -0.00 -0.04 7.15 7.23 2jzpA16 TYR 56 HE2 0.08 -0.06 -0.01 -0.04 6.85 6.82 2jzpA16 THR 57 H 0.08 0.31 -0.31 -0.55 8.28 7.82 2jzpA16 THR 57 HA 0.02 0.30 0.94 -0.75 4.39 4.89 2jzpA16 THR 57 HB 0.04 -0.19 -0.20 -0.04 4.32 3.92 2jzpA16 THR 57 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 2jzpA16 LEU 58 H -0.03 0.73 0.30 -0.55 8.37 8.82 2jzpA16 LEU 58 HA -0.04 0.20 0.99 -0.75 4.35 4.75 2jzpA16 LEU 58 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.54 2jzpA16 LEU 58 HB3 -0.16 -0.01 0.05 -0.04 1.64 1.49 2jzpA16 LEU 58 HG -0.11 0.07 -0.33 -0.04 1.64 1.23 2jzpA16 LEU 58 HD13 -0.35 -0.01 -0.04 -0.04 0.93 0.49 2jzpA16 LEU 58 HD23 -0.08 0.00 0.04 -0.04 0.89 0.81 2jzpA16 ASN 59 H -0.03 0.54 0.25 -0.55 8.53 8.75 2jzpA16 ASN 59 HA -0.03 0.18 0.92 -0.75 4.76 5.07 2jzpA16 ASN 59 HB2 0.00 -0.06 0.13 -0.04 2.88 2.92 2jzpA16 ASN 59 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.77 2jzpA16 ASN 59 HD21 0.01 -0.02 -0.27 -0.04 7.03 6.70 2jzpA16 ASN 59 HD22 0.00 -0.02 -0.21 -0.04 7.74 7.47 2jzpA16 ILE 60 H -0.07 0.73 0.18 -0.55 8.25 8.54 2jzpA16 ILE 60 HA -0.06 0.25 1.02 -0.75 4.18 4.63 2jzpA16 ILE 60 HB -0.16 0.05 0.19 -0.04 1.89 1.93 2jzpA16 ILE 60 HG12 -0.51 -0.00 -0.10 -0.04 1.49 0.84 2jzpA16 ILE 60 HG13 -0.23 -0.13 -0.17 -0.04 1.21 0.64 2jzpA16 ILE 60 HG23 -0.71 -0.00 -0.17 -0.04 0.93 0.00 2jzpA16 ILE 60 HD13 -0.47 -0.02 -0.12 -0.04 0.88 0.23 2jzpA16 GLN 61 H 0.05 0.62 0.25 -0.55 8.47 8.85 2jzpA16 GLN 61 HA 0.13 0.15 0.91 -0.75 4.36 4.80 2jzpA16 GLN 61 HB2 0.06 -0.03 -0.11 -0.04 2.15 2.03 2jzpA16 GLN 61 HB3 0.08 -0.03 0.02 -0.04 2.02 2.05 2jzpA16 GLN 61 HG2 0.06 -0.03 -0.06 -0.04 2.40 2.33 2jzpA16 GLN 61 HG3 0.06 -0.03 -0.08 -0.04 2.39 2.29 2jzpA16 GLN 61 HE21 0.08 -0.09 -0.12 -0.04 6.97 6.79 2jzpA16 GLN 61 HE22 0.10 0.12 -0.12 -0.04 7.69 7.75 2jzpA16 PHE 62 H 0.43 0.57 0.24 -0.55 8.34 9.03 2jzpA16 PHE 62 HA 0.28 0.07 0.82 -0.75 4.62 5.04 2jzpA16 PHE 62 HB2 0.25 -0.14 0.30 -0.04 3.15 3.51 2jzpA16 PHE 62 HB3 0.22 0.16 0.07 -0.04 3.06 3.47 2jzpA16 PHE 62 HD2 0.18 0.26 -0.17 -0.04 7.28 7.51 2jzpA16 PHE 62 HE2 0.18 -0.00 -0.20 -0.04 7.38 7.32 2jzpA16 PHE 62 HZ 0.11 -0.01 -0.00 -0.04 7.32 7.38 2jzpA16 ALA 63 H 0.20 0.72 0.32 -0.55 8.40 9.09 2jzpA16 ALA 63 HA 0.11 0.05 0.51 -0.75 4.34 4.27 2jzpA16 ALA 63 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2jzpA16 GLY 64 H 0.22 0.32 -0.01 -0.55 8.43 8.41 2jzpA16 GLY 64 HA2 0.12 0.06 0.12 -0.51 4.01 3.80 2jzpA16 GLY 64 HA3 0.09 0.16 0.59 -0.51 4.01 4.33