============================================================================= 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 5.189 0.864 -5.888 -99.200 -91.000 PHE 22 1.000 -7.763 -0.603 -4.736 -99.200 -91.000 PHE 26 1.000 -14.149 0.589 5.967 -99.200 -91.000 TYR 34 0.840 -6.056 -4.459 3.658 -99.200 -91.000 TYR 36 0.840 -2.758 -2.357 -7.694 -99.200 -91.000 TRP 47 1.040 1.597 -5.712 0.944 -99.200 -91.000 TRP6 47 1.020 -0.445 -5.976 2.180 -99.200 -91.000 TYR 56 0.840 -14.630 7.380 4.761 -99.200 -91.000 PHE 62 1.000 4.219 -2.592 -1.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA9 MET 1 HA 0.01 -0.10 0.19 -0.75 4.52 3.87 2jzpA9 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 2jzpA9 MET 1 HB3 -0.00 0.00 0.07 -0.04 2.03 2.06 2jzpA9 MET 1 HG2 0.00 -0.03 -0.34 -0.04 2.63 2.22 2jzpA9 MET 1 HG3 0.00 -0.04 -0.10 -0.04 2.56 2.39 2jzpA9 MET 1 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 2jzpA9 GLU 2 H 0.01 0.22 0.03 -0.55 8.60 8.32 2jzpA9 GLU 2 HA 0.00 0.11 0.70 -0.75 4.29 4.34 2jzpA9 GLU 2 HB2 0.00 0.08 -0.10 -0.04 2.09 2.03 2jzpA9 GLU 2 HB3 0.01 -0.06 0.11 -0.04 1.99 2.00 2jzpA9 GLU 2 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2jzpA9 GLU 2 HG3 0.01 0.06 -0.05 -0.04 2.34 2.31 2jzpA9 GLU 3 H 0.00 0.21 0.10 -0.55 8.60 8.37 2jzpA9 GLU 3 HA 0.04 0.09 0.71 -0.75 4.29 4.37 2jzpA9 GLU 3 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2jzpA9 GLU 3 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2jzpA9 GLU 3 HG2 0.01 0.00 -0.25 -0.04 2.34 2.06 2jzpA9 GLU 3 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2jzpA9 VAL 4 H 0.05 0.64 0.32 -0.55 8.24 8.70 2jzpA9 VAL 4 HA -0.05 0.19 0.78 -0.75 4.13 4.30 2jzpA9 VAL 4 HB 0.15 0.02 0.00 -0.04 2.12 2.26 2jzpA9 VAL 4 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.98 2jzpA9 VAL 4 HG23 0.22 -0.03 -0.18 -0.04 0.95 0.92 2jzpA9 THR 5 H -0.06 0.26 0.05 -0.55 8.28 7.99 2jzpA9 THR 5 HA 0.02 0.30 0.95 -0.75 4.39 4.90 2jzpA9 THR 5 HB -0.04 -0.01 0.13 -0.04 4.32 4.36 2jzpA9 THR 5 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2jzpA9 ILE 6 H 0.07 0.64 0.20 -0.55 8.25 8.60 2jzpA9 ILE 6 HA 0.11 0.29 0.89 -0.75 4.18 4.72 2jzpA9 ILE 6 HB 0.02 -0.07 0.03 -0.04 1.89 1.83 2jzpA9 ILE 6 HG12 0.13 0.08 -0.11 -0.04 1.49 1.55 2jzpA9 ILE 6 HG13 0.04 -0.10 -0.22 -0.04 1.21 0.88 2jzpA9 ILE 6 HG23 -0.05 0.01 -0.30 -0.04 0.93 0.54 2jzpA9 ILE 6 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.28 2jzpA9 LYS 7 H 0.08 0.83 0.29 -0.55 8.42 9.07 2jzpA9 LYS 7 HA 0.05 0.08 0.75 -0.75 4.32 4.46 2jzpA9 LYS 7 HB2 0.03 0.02 0.09 -0.04 1.87 1.98 2jzpA9 LYS 7 HB3 0.05 -0.00 0.32 -0.04 1.79 2.11 2jzpA9 LYS 7 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 2jzpA9 LYS 7 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2jzpA9 LYS 7 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2jzpA9 LYS 7 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2jzpA9 LYS 7 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 2jzpA9 LYS 7 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 2jzpA9 ALA 8 H 0.16 0.67 0.35 -0.55 8.40 9.03 2jzpA9 ALA 8 HA 0.03 0.08 0.94 -0.75 4.34 4.63 2jzpA9 ALA 8 HB3 0.14 0.01 0.09 -0.04 1.41 1.60 2jzpA9 ASN 9 H 0.01 0.72 0.38 -0.55 8.53 9.09 2jzpA9 ASN 9 HA 0.00 0.06 0.79 -0.75 4.76 4.86 2jzpA9 ASN 9 HB2 -0.02 -0.05 0.25 -0.04 2.88 3.01 2jzpA9 ASN 9 HB3 -0.02 0.01 0.07 -0.04 2.79 2.82 2jzpA9 ASN 9 HD21 0.01 0.32 0.05 -0.04 7.03 7.36 2jzpA9 ASN 9 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 2jzpA9 LEU 10 H -0.07 0.74 0.43 -0.55 8.37 8.93 2jzpA9 LEU 10 HA -0.13 0.29 0.96 -0.75 4.35 4.72 2jzpA9 LEU 10 HB2 -0.23 -0.06 0.07 -0.04 1.64 1.37 2jzpA9 LEU 10 HB3 -0.12 0.00 -0.08 -0.04 1.64 1.40 2jzpA9 LEU 10 HG -0.07 0.03 -0.41 -0.04 1.64 1.14 2jzpA9 LEU 10 HD13 0.18 0.01 -0.20 -0.04 0.93 0.87 2jzpA9 LEU 10 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 2jzpA9 ILE 11 H -0.05 0.60 0.26 -0.55 8.25 8.51 2jzpA9 ILE 11 HA -0.16 0.10 1.07 -0.75 4.18 4.43 2jzpA9 ILE 11 HB 0.02 -0.04 0.22 -0.04 1.89 2.04 2jzpA9 ILE 11 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.38 2jzpA9 ILE 11 HG13 -0.05 0.05 -0.17 -0.04 1.21 0.99 2jzpA9 ILE 11 HG23 0.04 0.04 0.00 -0.04 0.93 0.97 2jzpA9 ILE 11 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 2jzpA9 PHE 12 H -0.15 0.46 0.24 -0.55 8.34 8.34 2jzpA9 PHE 12 HA 0.03 0.09 0.61 -0.75 4.62 4.60 2jzpA9 PHE 12 HB2 -0.04 0.03 -0.04 -0.04 3.15 3.06 2jzpA9 PHE 12 HB3 -0.17 -0.07 0.08 -0.04 3.06 2.86 2jzpA9 PHE 12 HD2 -0.53 -0.01 -0.27 -0.04 7.28 6.42 2jzpA9 PHE 12 HE2 -0.15 0.06 -0.21 -0.04 7.38 7.04 2jzpA9 PHE 12 HZ -0.04 -0.01 -0.13 -0.04 7.32 7.10 2jzpA9 ALA 13 H 0.16 0.18 0.10 -0.55 8.40 8.30 2jzpA9 ALA 13 HA 0.11 0.18 0.65 -0.75 4.34 4.53 2jzpA9 ALA 13 HB3 0.10 0.03 -0.22 -0.04 1.41 1.28 2jzpA9 ASN 14 H 0.09 -0.02 -0.26 -0.55 8.53 7.80 2jzpA9 ASN 14 HA 0.02 0.18 0.55 -0.75 4.76 4.75 2jzpA9 ASN 14 HB2 -0.05 0.01 0.03 -0.04 2.88 2.82 2jzpA9 ASN 14 HB3 -0.07 -0.02 0.03 -0.04 2.79 2.70 2jzpA9 ASN 14 HD21 -0.11 -0.01 -0.01 -0.04 7.03 6.86 2jzpA9 ASN 14 HD22 -0.06 -0.00 0.00 -0.04 7.74 7.64 2jzpA9 GLY 15 H 0.07 0.31 -0.74 -0.55 8.43 7.52 2jzpA9 GLY 15 HA2 0.06 0.03 0.23 -0.51 4.01 3.81 2jzpA9 GLY 15 HA3 0.04 0.01 0.21 -0.51 4.01 3.77 2jzpA9 SER 16 H 0.15 0.27 -0.11 -0.55 8.46 8.22 2jzpA9 SER 16 HA 0.10 0.08 0.54 -0.75 4.49 4.47 2jzpA9 SER 16 HB2 0.25 0.02 0.00 -0.04 3.95 4.18 2jzpA9 SER 16 HB3 0.09 0.13 0.04 -0.04 3.93 4.14 2jzpA9 THR 17 H 0.12 0.21 0.20 -0.55 8.28 8.27 2jzpA9 THR 17 HA -0.20 0.16 1.00 -0.75 4.39 4.59 2jzpA9 THR 17 HB -0.04 0.06 0.16 -0.04 4.32 4.46 2jzpA9 THR 17 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2jzpA9 GLN 18 H -0.18 0.75 0.41 -0.55 8.47 8.91 2jzpA9 GLN 18 HA 0.06 0.08 0.57 -0.75 4.36 4.31 2jzpA9 GLN 18 HB2 0.28 0.08 -0.09 -0.04 2.15 2.39 2jzpA9 GLN 18 HB3 -0.12 -0.03 -0.03 -0.04 2.02 1.79 2jzpA9 GLN 18 HG2 0.18 0.00 -0.20 -0.04 2.40 2.34 2jzpA9 GLN 18 HG3 0.15 0.01 0.09 -0.04 2.39 2.60 2jzpA9 GLN 18 HE21 0.27 -0.02 -0.13 -0.04 6.97 7.05 2jzpA9 GLN 18 HE22 0.25 0.00 -0.09 -0.04 7.69 7.81 2jzpA9 THR 19 H 0.04 0.30 0.18 -0.55 8.28 8.25 2jzpA9 THR 19 HA 0.02 0.19 0.90 -0.75 4.39 4.75 2jzpA9 THR 19 HB 0.01 0.00 0.08 -0.04 4.32 4.37 2jzpA9 THR 19 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 2jzpA9 ALA 20 H 0.06 0.58 0.21 -0.55 8.40 8.70 2jzpA9 ALA 20 HA -0.11 0.09 0.71 -0.75 4.34 4.28 2jzpA9 ALA 20 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.33 2jzpA9 GLU 21 H -0.20 0.19 0.10 -0.55 8.60 8.14 2jzpA9 GLU 21 HA -0.01 0.27 1.01 -0.75 4.29 4.80 2jzpA9 GLU 21 HB2 -0.10 -0.02 0.13 -0.04 2.09 2.06 2jzpA9 GLU 21 HB3 -0.05 0.04 -0.07 -0.04 1.99 1.87 2jzpA9 GLU 21 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 2jzpA9 GLU 21 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 2jzpA9 PHE 22 H 0.17 0.66 0.33 -0.55 8.34 8.95 2jzpA9 PHE 22 HA -0.07 0.09 0.74 -0.75 4.62 4.62 2jzpA9 PHE 22 HB2 -0.09 0.02 0.16 -0.04 3.15 3.21 2jzpA9 PHE 22 HB3 -0.09 -0.03 0.07 -0.04 3.06 2.97 2jzpA9 PHE 22 HD2 -0.08 0.05 -0.00 -0.04 7.28 7.21 2jzpA9 PHE 22 HE2 -0.05 0.03 -0.08 -0.04 7.38 7.23 2jzpA9 PHE 22 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.07 2jzpA9 GLN 23 H 0.02 0.19 0.23 -0.55 8.47 8.36 2jzpA9 GLN 23 HA 0.02 0.35 1.03 -0.75 4.36 5.01 2jzpA9 GLN 23 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.13 2jzpA9 GLN 23 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2jzpA9 GLN 23 HG2 -0.02 0.04 -0.03 -0.04 2.40 2.35 2jzpA9 GLN 23 HG3 -0.05 0.00 -0.41 -0.04 2.39 1.89 2jzpA9 GLN 23 HE21 -0.07 0.03 -0.08 -0.04 6.97 6.82 2jzpA9 GLN 23 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2jzpA9 GLY 24 H 0.02 0.46 0.33 -0.55 8.43 8.69 2jzpA9 GLY 24 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 2jzpA9 GLY 24 HA3 0.02 0.13 0.84 -0.51 4.01 4.49 2jzpA9 THR 25 H 0.03 0.14 0.18 -0.55 8.28 8.09 2jzpA9 THR 25 HA 0.08 0.18 0.63 -0.75 4.39 4.52 2jzpA9 THR 25 HB 0.07 -0.11 0.06 -0.04 4.32 4.30 2jzpA9 THR 25 HG23 0.04 0.06 0.11 -0.04 1.22 1.39 2jzpA9 PHE 26 H 0.23 0.23 0.16 -0.55 8.34 8.40 2jzpA9 PHE 26 HA 0.03 0.12 0.24 -0.75 4.62 4.25 2jzpA9 PHE 26 HB2 0.05 0.07 0.11 -0.04 3.15 3.34 2jzpA9 PHE 26 HB3 0.01 -0.05 0.12 -0.04 3.06 3.11 2jzpA9 PHE 26 HD2 0.05 -0.03 -0.13 -0.04 7.28 7.13 2jzpA9 PHE 26 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.27 2jzpA9 PHE 26 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 2jzpA9 GLU 27 H 0.18 0.09 -0.14 -0.55 8.60 8.19 2jzpA9 GLU 27 HA -0.00 0.11 0.35 -0.75 4.29 4.00 2jzpA9 GLU 27 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 2jzpA9 GLU 27 HB3 0.03 0.07 -0.02 -0.04 1.99 2.04 2jzpA9 GLU 27 HG2 0.09 0.06 0.02 -0.04 2.34 2.47 2jzpA9 GLU 27 HG3 0.21 -0.04 0.01 -0.04 2.34 2.47 2jzpA9 GLN 28 H 0.01 0.02 -0.36 -0.55 8.47 7.59 2jzpA9 GLN 28 HA -0.04 0.08 0.39 -0.75 4.36 4.04 2jzpA9 GLN 28 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 2jzpA9 GLN 28 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2jzpA9 GLN 28 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 2jzpA9 GLN 28 HG3 0.01 0.07 -0.23 -0.04 2.39 2.20 2jzpA9 GLN 28 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2jzpA9 GLN 28 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2jzpA9 ALA 29 H -0.04 0.56 -0.16 -0.55 8.40 8.22 2jzpA9 ALA 29 HA -0.02 -0.00 0.18 -0.75 4.34 3.74 2jzpA9 ALA 29 HB3 -0.02 0.02 -0.25 -0.04 1.41 1.11 2jzpA9 THR 30 H -0.34 0.51 -0.39 -0.55 8.28 7.51 2jzpA9 THR 30 HA -0.60 0.03 0.42 -0.75 4.39 3.49 2jzpA9 THR 30 HB -0.43 0.05 0.11 -0.04 4.32 4.01 2jzpA9 THR 30 HG23 -0.56 -0.02 -0.08 -0.04 1.22 0.53 2jzpA9 SER 31 H -0.30 0.53 -0.04 -0.55 8.46 8.11 2jzpA9 SER 31 HA -0.25 0.01 0.36 -0.75 4.49 3.85 2jzpA9 SER 31 HB2 -0.10 0.13 0.20 -0.04 3.95 4.13 2jzpA9 SER 31 HB3 -0.09 0.03 0.14 -0.04 3.93 3.98 2jzpA9 GLU 32 H -0.25 0.64 -0.21 -0.55 8.60 8.23 2jzpA9 GLU 32 HA -0.09 0.01 0.43 -0.75 4.29 3.88 2jzpA9 GLU 32 HB2 -0.17 0.09 0.06 -0.04 2.09 2.03 2jzpA9 GLU 32 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.96 2jzpA9 GLU 32 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 2jzpA9 GLU 32 HG3 -0.03 0.11 -0.10 -0.04 2.34 2.29 2jzpA9 ALA 33 H -0.75 0.57 -0.14 -0.55 8.40 7.54 2jzpA9 ALA 33 HA -1.41 -0.00 0.36 -0.75 4.34 2.53 2jzpA9 ALA 33 HB3 -0.60 0.04 0.11 -0.04 1.41 0.92 2jzpA9 TYR 34 H -0.40 0.47 -0.30 -0.55 8.29 7.51 2jzpA9 TYR 34 HA -0.59 0.02 0.33 -0.75 4.56 3.56 2jzpA9 TYR 34 HB2 -0.02 0.16 0.07 -0.04 3.06 3.22 2jzpA9 TYR 34 HB3 0.22 -0.04 0.00 -0.04 2.98 3.13 2jzpA9 TYR 34 HD2 -0.16 -0.05 -0.15 -0.04 7.15 6.76 2jzpA9 TYR 34 HE2 -0.06 -0.04 -0.10 -0.04 6.85 6.61 2jzpA9 ALA 35 H -0.05 0.32 -0.32 -0.55 8.40 7.81 2jzpA9 ALA 35 HA 0.13 0.04 0.52 -0.75 4.34 4.27 2jzpA9 ALA 35 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 2jzpA9 TYR 36 H 0.09 0.71 0.03 -0.55 8.29 8.57 2jzpA9 TYR 36 HA 0.09 0.00 0.34 -0.75 4.56 4.24 2jzpA9 TYR 36 HB2 0.24 -0.00 0.08 -0.04 3.06 3.34 2jzpA9 TYR 36 HB3 0.08 0.12 0.10 -0.04 2.98 3.23 2jzpA9 TYR 36 HD2 0.20 0.01 -0.04 -0.04 7.15 7.28 2jzpA9 TYR 36 HE2 0.10 -0.00 -0.08 -0.04 6.85 6.83 2jzpA9 ALA 37 H -0.17 0.48 -0.30 -0.55 8.40 7.87 2jzpA9 ALA 37 HA -0.21 0.01 0.29 -0.75 4.34 3.67 2jzpA9 ALA 37 HB3 -1.36 0.03 -0.02 -0.04 1.41 0.03 2jzpA9 ASP 38 H 0.10 0.37 -0.47 -0.55 8.40 7.85 2jzpA9 ASP 38 HA 0.54 0.02 0.46 -0.75 4.63 4.89 2jzpA9 ASP 38 HB2 0.41 0.10 0.16 -0.04 2.71 3.33 2jzpA9 ASP 38 HB3 0.20 0.10 0.14 -0.04 2.70 3.11 2jzpA9 THR 39 H 0.10 0.46 -0.14 -0.55 8.28 8.15 2jzpA9 THR 39 HA 0.09 0.02 0.33 -0.75 4.39 4.08 2jzpA9 THR 39 HB 0.14 0.08 0.13 -0.04 4.32 4.63 2jzpA9 THR 39 HG23 0.08 0.02 -0.05 -0.04 1.22 1.23 2jzpA9 LEU 40 H 0.06 0.34 -0.54 -0.55 8.37 7.68 2jzpA9 LEU 40 HA -0.03 0.09 0.71 -0.75 4.35 4.36 2jzpA9 LEU 40 HB2 0.09 0.16 0.02 -0.04 1.64 1.87 2jzpA9 LEU 40 HB3 -0.14 -0.09 0.05 -0.04 1.64 1.42 2jzpA9 LEU 40 HG -0.20 0.00 -0.19 -0.04 1.64 1.21 2jzpA9 LEU 40 HD13 -0.29 0.00 -0.10 -0.04 0.93 0.50 2jzpA9 LEU 40 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 2jzpA9 LYS 41 H 0.24 0.34 -0.24 -0.55 8.42 8.21 2jzpA9 LYS 41 HA 0.42 0.23 0.26 -0.75 4.32 4.46 2jzpA9 LYS 41 HB2 0.51 0.09 0.22 -0.04 1.87 2.65 2jzpA9 LYS 41 HB3 0.22 0.05 0.04 -0.04 1.79 2.06 2jzpA9 LYS 41 HG2 0.15 -0.13 -0.27 -0.04 1.46 1.17 2jzpA9 LYS 41 HG3 0.43 0.13 -0.05 -0.04 1.46 1.93 2jzpA9 LYS 41 HD2 -0.23 -0.10 -0.01 -0.04 1.69 1.31 2jzpA9 LYS 41 HD3 0.26 0.00 -0.00 -0.04 1.68 1.91 2jzpA9 LYS 41 HE2 0.09 0.07 -0.06 -0.04 2.99 3.05 2jzpA9 LYS 41 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 2jzpA9 GLN 42 H 0.07 0.18 -0.54 -0.55 8.47 7.63 2jzpA9 GLN 42 HA 0.04 0.07 0.38 -0.75 4.36 4.09 2jzpA9 GLN 42 HB2 0.03 0.04 0.05 -0.04 2.15 2.24 2jzpA9 GLN 42 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 2jzpA9 GLN 42 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 2jzpA9 GLN 42 HG3 -0.00 0.01 -0.23 -0.04 2.39 2.13 2jzpA9 GLN 42 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2jzpA9 GLN 42 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2jzpA9 ASP 43 H -0.03 0.17 -0.03 -0.55 8.40 7.96 2jzpA9 ASP 43 HA -0.04 0.12 0.60 -0.75 4.63 4.55 2jzpA9 ASP 43 HB2 -0.07 -0.02 0.07 -0.04 2.71 2.66 2jzpA9 ASP 43 HB3 -0.12 0.05 0.12 -0.04 2.70 2.71 2jzpA9 ASN 44 H -0.10 0.52 0.07 -0.55 8.53 8.47 2jzpA9 ASN 44 HA -0.19 0.03 0.58 -0.75 4.76 4.43 2jzpA9 ASN 44 HB2 -0.67 0.14 -0.11 -0.04 2.88 2.20 2jzpA9 ASN 44 HB3 -0.97 -0.13 0.10 -0.04 2.79 1.75 2jzpA9 ASN 44 HD21 -0.28 0.50 0.19 -0.04 7.03 7.39 2jzpA9 ASN 44 HD22 -0.47 -0.04 -0.00 -0.04 7.74 7.19 2jzpA9 GLY 45 H 0.06 0.21 -0.48 -0.55 8.43 7.67 2jzpA9 GLY 45 HA2 0.09 0.15 0.30 -0.51 4.01 4.04 2jzpA9 GLY 45 HA3 0.12 -0.12 0.50 -0.51 4.01 4.01 2jzpA9 GLU 46 H 0.07 0.13 0.16 -0.55 8.60 8.41 2jzpA9 GLU 46 HA -0.11 0.08 0.52 -0.75 4.29 4.03 2jzpA9 GLU 46 HB2 -0.05 0.01 0.12 -0.04 2.09 2.14 2jzpA9 GLU 46 HB3 -0.21 0.06 0.10 -0.04 1.99 1.90 2jzpA9 GLU 46 HG2 -0.08 -0.01 0.06 -0.04 2.34 2.27 2jzpA9 GLU 46 HG3 -0.12 0.01 0.06 -0.04 2.34 2.24 2jzpA9 TRP 47 H -0.71 0.22 0.23 -0.55 7.97 7.17 2jzpA9 TRP 47 HA -0.13 0.24 0.86 -0.75 4.62 4.84 2jzpA9 TRP 47 HB2 -0.51 0.02 -0.10 -0.04 3.23 2.60 2jzpA9 TRP 47 HB3 -0.91 0.05 -0.24 -0.04 3.23 2.09 2jzpA9 TRP 47 HD1 -0.02 0.20 -0.17 -0.04 7.22 7.19 2jzpA9 TRP 47 HE1 0.00 0.02 -0.34 -0.04 10.20 9.84 2jzpA9 TRP 47 HE3 -0.26 0.01 -0.54 -0.04 7.59 6.75 2jzpA9 TRP 47 HZ2 -0.05 0.10 -0.01 -0.04 7.44 7.44 2jzpA9 TRP 47 HZ3 -0.52 -0.05 -0.13 -0.04 7.13 6.39 2jzpA9 TRP 47 HH2 -0.26 -0.03 -0.03 -0.04 7.19 6.84 2jzpA9 THR 48 H 0.14 0.55 0.34 -0.55 8.28 8.77 2jzpA9 THR 48 HA 0.05 0.11 0.65 -0.75 4.39 4.45 2jzpA9 THR 48 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 2jzpA9 THR 48 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 2jzpA9 VAL 49 H 0.03 0.22 0.15 -0.55 8.24 8.09 2jzpA9 VAL 49 HA 0.01 0.37 0.97 -0.75 4.13 4.73 2jzpA9 VAL 49 HB -0.02 0.05 -0.31 -0.04 2.12 1.80 2jzpA9 VAL 49 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.72 2jzpA9 VAL 49 HG23 0.06 -0.01 -0.34 -0.04 0.95 0.61 2jzpA9 ASP 50 H 0.01 0.63 0.22 -0.55 8.40 8.71 2jzpA9 ASP 50 HA 0.02 0.11 0.85 -0.75 4.63 4.86 2jzpA9 ASP 50 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 2jzpA9 ASP 50 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 2jzpA9 VAL 51 H 0.03 0.21 0.13 -0.55 8.24 8.06 2jzpA9 VAL 51 HA 0.04 0.14 0.77 -0.75 4.13 4.32 2jzpA9 VAL 51 HB 0.05 -0.01 0.15 -0.04 2.12 2.27 2jzpA9 VAL 51 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.94 2jzpA9 VAL 51 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 2jzpA9 ALA 52 H 0.02 0.74 0.37 -0.55 8.40 8.99 2jzpA9 ALA 52 HA 0.01 0.13 0.75 -0.75 4.34 4.47 2jzpA9 ALA 52 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 2jzpA9 ASP 53 H 0.01 0.21 0.15 -0.55 8.40 8.22 2jzpA9 ASP 53 HA 0.01 0.09 0.37 -0.75 4.63 4.34 2jzpA9 ASP 53 HB2 0.07 0.03 -0.17 -0.04 2.71 2.59 2jzpA9 ASP 53 HB3 0.11 0.07 0.15 -0.04 2.70 2.98 2jzpA9 GLN 54 H -0.08 0.13 -0.04 -0.55 8.47 7.94 2jzpA9 GLN 54 HA -0.18 0.05 0.25 -0.75 4.36 3.72 2jzpA9 GLN 54 HB2 -0.93 0.15 0.06 -0.04 2.15 1.39 2jzpA9 GLN 54 HB3 -0.52 0.02 0.19 -0.04 2.02 1.67 2jzpA9 GLN 54 HG2 -0.08 -0.11 -0.14 -0.04 2.40 2.02 2jzpA9 GLN 54 HG3 -0.04 0.05 -0.04 -0.04 2.39 2.32 2jzpA9 GLN 54 HE21 -0.13 0.01 0.04 -0.04 6.97 6.85 2jzpA9 GLN 54 HE22 -0.08 0.01 0.02 -0.04 7.69 7.60 2jzpA9 GLY 55 H -0.07 0.19 -0.83 -0.55 8.43 7.18 2jzpA9 GLY 55 HA2 0.06 -0.01 0.24 -0.51 4.01 3.79 2jzpA9 GLY 55 HA3 0.33 0.07 0.50 -0.51 4.01 4.39 2jzpA9 TYR 56 H -0.16 0.52 -0.16 -0.55 8.29 7.93 2jzpA9 TYR 56 HA 0.07 0.02 0.52 -0.75 4.56 4.43 2jzpA9 TYR 56 HB2 0.05 0.05 0.15 -0.04 3.06 3.27 2jzpA9 TYR 56 HB3 0.05 0.04 0.22 -0.04 2.98 3.25 2jzpA9 TYR 56 HD2 0.11 -0.03 -0.05 -0.04 7.15 7.14 2jzpA9 TYR 56 HE2 0.07 -0.05 -0.02 -0.04 6.85 6.81 2jzpA9 THR 57 H 0.08 0.37 -0.24 -0.55 8.28 7.93 2jzpA9 THR 57 HA 0.06 0.25 0.92 -0.75 4.39 4.87 2jzpA9 THR 57 HB 0.05 -0.14 -0.09 -0.04 4.32 4.10 2jzpA9 THR 57 HG23 0.04 0.02 -0.02 -0.04 1.22 1.21 2jzpA9 LEU 58 H 0.03 0.71 0.30 -0.55 8.37 8.86 2jzpA9 LEU 58 HA 0.02 0.17 0.94 -0.75 4.35 4.72 2jzpA9 LEU 58 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.63 2jzpA9 LEU 58 HB3 0.00 0.00 -0.08 -0.04 1.64 1.52 2jzpA9 LEU 58 HG -0.05 0.03 -0.32 -0.04 1.64 1.26 2jzpA9 LEU 58 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2jzpA9 LEU 58 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 2jzpA9 ASN 59 H 0.01 0.61 0.18 -0.55 8.53 8.78 2jzpA9 ASN 59 HA -0.02 0.20 0.96 -0.75 4.76 5.15 2jzpA9 ASN 59 HB2 0.00 -0.08 0.27 -0.04 2.88 3.03 2jzpA9 ASN 59 HB3 -0.00 0.04 0.06 -0.04 2.79 2.84 2jzpA9 ASN 59 HD21 0.01 0.27 -0.04 -0.04 7.03 7.23 2jzpA9 ASN 59 HD22 0.01 -0.07 -0.15 -0.04 7.74 7.50 2jzpA9 ILE 60 H -0.07 0.79 0.22 -0.55 8.25 8.63 2jzpA9 ILE 60 HA -0.10 0.21 0.90 -0.75 4.18 4.44 2jzpA9 ILE 60 HB -0.24 0.06 0.18 -0.04 1.89 1.85 2jzpA9 ILE 60 HG12 -0.25 -0.03 -0.16 -0.04 1.49 1.01 2jzpA9 ILE 60 HG13 -0.12 -0.09 -0.21 -0.04 1.21 0.75 2jzpA9 ILE 60 HG23 -0.71 -0.01 -0.18 -0.04 0.93 -0.01 2jzpA9 ILE 60 HD13 -0.26 -0.00 -0.18 -0.04 0.88 0.40 2jzpA9 GLN 61 H -0.03 0.53 0.31 -0.55 8.47 8.73 2jzpA9 GLN 61 HA 0.03 0.18 1.07 -0.75 4.36 4.88 2jzpA9 GLN 61 HB2 0.02 -0.06 0.08 -0.04 2.15 2.15 2jzpA9 GLN 61 HB3 0.05 0.12 0.01 -0.04 2.02 2.16 2jzpA9 GLN 61 HG2 0.01 0.07 -0.14 -0.04 2.40 2.29 2jzpA9 GLN 61 HG3 0.00 -0.04 -0.29 -0.04 2.39 2.02 2jzpA9 GLN 61 HE21 0.05 0.12 0.00 -0.04 6.97 7.09 2jzpA9 GLN 61 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.62 2jzpA9 PHE 62 H 0.27 0.69 0.30 -0.55 8.34 9.05 2jzpA9 PHE 62 HA 0.22 0.18 0.83 -0.75 4.62 5.09 2jzpA9 PHE 62 HB2 0.16 -0.08 0.28 -0.04 3.15 3.46 2jzpA9 PHE 62 HB3 0.17 0.16 0.09 -0.04 3.06 3.44 2jzpA9 PHE 62 HD2 0.12 0.21 -0.35 -0.04 7.28 7.21 2jzpA9 PHE 62 HE2 0.08 0.01 -0.18 -0.04 7.38 7.26 2jzpA9 PHE 62 HZ -0.06 -0.00 -0.06 -0.04 7.32 7.15 2jzpA9 ALA 63 H 0.24 0.69 0.27 -0.55 8.40 9.05 2jzpA9 ALA 63 HA 0.10 0.10 0.64 -0.75 4.34 4.42 2jzpA9 ALA 63 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2jzpA9 GLY 64 H 0.21 0.20 0.03 -0.55 8.43 8.33 2jzpA9 GLY 64 HA2 0.08 0.22 -0.01 -0.51 4.01 3.79 2jzpA9 GLY 64 HA3 0.06 0.11 0.35 -0.51 4.01 4.02