============================================================================= 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 5.200 1.070 -5.355 -99.200 -91.000 PHE 22 1.000 -8.373 -0.622 -4.808 -99.200 -91.000 PHE 26 1.000 -14.241 0.471 5.863 -99.200 -91.000 TYR 34 0.840 -6.018 -5.173 3.620 -99.200 -91.000 TYR 36 0.840 -2.885 -2.026 -7.633 -99.200 -91.000 TRP 47 1.040 2.005 -5.953 0.790 -99.200 -91.000 TRP6 47 1.020 -0.130 -6.158 1.873 -99.200 -91.000 TYR 56 0.840 -14.628 6.697 4.755 -99.200 -91.000 PHE 62 1.000 4.174 -2.477 -1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA2 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.88 2jzpA2 MET 1 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 2jzpA2 MET 1 HB3 0.01 0.01 0.02 -0.04 2.03 2.02 2jzpA2 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2jzpA2 MET 1 HG3 0.01 -0.05 -0.36 -0.04 2.56 2.11 2jzpA2 MET 1 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.99 2jzpA2 GLU 2 H 0.02 0.15 0.02 -0.55 8.60 8.24 2jzpA2 GLU 2 HA 0.01 0.17 0.82 -0.75 4.29 4.54 2jzpA2 GLU 2 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2jzpA2 GLU 2 HB3 0.02 -0.03 0.04 -0.04 1.99 1.99 2jzpA2 GLU 2 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2jzpA2 GLU 2 HG3 0.01 0.22 -0.22 -0.04 2.34 2.30 2jzpA2 GLU 3 H 0.01 0.30 0.13 -0.55 8.60 8.49 2jzpA2 GLU 3 HA 0.04 0.11 0.67 -0.75 4.29 4.36 2jzpA2 GLU 3 HB2 0.01 0.03 -0.04 -0.04 2.09 2.05 2jzpA2 GLU 3 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 2jzpA2 GLU 3 HG2 0.03 0.01 -0.19 -0.04 2.34 2.14 2jzpA2 GLU 3 HG3 0.02 -0.07 -0.52 -0.04 2.34 1.72 2jzpA2 VAL 4 H 0.05 0.63 0.38 -0.55 8.24 8.76 2jzpA2 VAL 4 HA -0.04 0.17 0.73 -0.75 4.13 4.24 2jzpA2 VAL 4 HB 0.10 0.00 0.06 -0.04 2.12 2.24 2jzpA2 VAL 4 HG13 0.11 0.01 -0.12 -0.04 0.97 0.93 2jzpA2 VAL 4 HG23 0.24 -0.02 -0.09 -0.04 0.95 1.03 2jzpA2 THR 5 H -0.10 0.22 0.08 -0.55 8.28 7.93 2jzpA2 THR 5 HA 0.02 0.29 0.97 -0.75 4.39 4.91 2jzpA2 THR 5 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 2jzpA2 THR 5 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2jzpA2 ILE 6 H 0.05 0.37 0.21 -0.55 8.25 8.33 2jzpA2 ILE 6 HA 0.10 0.29 0.95 -0.75 4.18 4.76 2jzpA2 ILE 6 HB -0.10 -0.09 0.00 -0.04 1.89 1.67 2jzpA2 ILE 6 HG12 0.21 0.06 -0.06 -0.04 1.49 1.65 2jzpA2 ILE 6 HG13 0.04 -0.12 -0.11 -0.04 1.21 0.98 2jzpA2 ILE 6 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.58 2jzpA2 ILE 6 HD13 -0.53 -0.02 -0.05 -0.04 0.88 0.25 2jzpA2 LYS 7 H 0.04 0.75 0.39 -0.55 8.42 9.04 2jzpA2 LYS 7 HA 0.04 0.17 0.95 -0.75 4.32 4.72 2jzpA2 LYS 7 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 2jzpA2 LYS 7 HB3 0.02 0.02 0.27 -0.04 1.79 2.07 2jzpA2 LYS 7 HG2 -0.01 -0.06 -0.30 -0.04 1.46 1.05 2jzpA2 LYS 7 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.49 2jzpA2 LYS 7 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2jzpA2 LYS 7 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 2jzpA2 LYS 7 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2jzpA2 LYS 7 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2jzpA2 ALA 8 H 0.02 0.78 0.37 -0.55 8.40 9.03 2jzpA2 ALA 8 HA -0.06 0.20 1.01 -0.75 4.34 4.73 2jzpA2 ALA 8 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 2jzpA2 ASN 9 H -0.06 0.77 0.40 -0.55 8.53 9.10 2jzpA2 ASN 9 HA -0.04 0.13 0.96 -0.75 4.76 5.04 2jzpA2 ASN 9 HB2 -0.04 -0.04 0.30 -0.04 2.88 3.06 2jzpA2 ASN 9 HB3 -0.04 0.03 0.06 -0.04 2.79 2.81 2jzpA2 ASN 9 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 2jzpA2 ASN 9 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.58 2jzpA2 LEU 10 H -0.09 0.76 0.34 -0.55 8.37 8.84 2jzpA2 LEU 10 HA -0.14 0.18 0.80 -0.75 4.35 4.43 2jzpA2 LEU 10 HB2 -0.19 -0.01 0.19 -0.04 1.64 1.58 2jzpA2 LEU 10 HB3 -0.42 -0.01 -0.07 -0.04 1.64 1.10 2jzpA2 LEU 10 HG -0.05 -0.06 -0.39 -0.04 1.64 1.10 2jzpA2 LEU 10 HD13 0.09 -0.00 -0.22 -0.04 0.93 0.76 2jzpA2 LEU 10 HD23 0.16 0.01 -0.16 -0.04 0.89 0.86 2jzpA2 ILE 11 H -0.11 0.81 0.27 -0.55 8.25 8.66 2jzpA2 ILE 11 HA -0.10 0.12 0.84 -0.75 4.18 4.29 2jzpA2 ILE 11 HB 0.00 -0.06 0.24 -0.04 1.89 2.03 2jzpA2 ILE 11 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 2jzpA2 ILE 11 HG13 -0.05 0.09 -0.08 -0.04 1.21 1.12 2jzpA2 ILE 11 HG23 0.03 0.04 -0.02 -0.04 0.93 0.93 2jzpA2 ILE 11 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.75 2jzpA2 PHE 12 H -0.04 0.50 0.17 -0.55 8.34 8.42 2jzpA2 PHE 12 HA 0.17 0.06 0.59 -0.75 4.62 4.68 2jzpA2 PHE 12 HB2 -0.00 0.04 -0.04 -0.04 3.15 3.11 2jzpA2 PHE 12 HB3 -0.07 -0.12 0.04 -0.04 3.06 2.87 2jzpA2 PHE 12 HD2 -0.38 -0.00 -0.35 -0.04 7.28 6.50 2jzpA2 PHE 12 HE2 -0.32 0.02 -0.25 -0.04 7.38 6.78 2jzpA2 PHE 12 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.17 2jzpA2 ALA 13 H 0.27 0.11 0.11 -0.55 8.40 8.34 2jzpA2 ALA 13 HA 0.14 0.21 0.43 -0.75 4.34 4.36 2jzpA2 ALA 13 HB3 0.14 0.02 -0.17 -0.04 1.41 1.36 2jzpA2 ASN 14 H 0.11 0.02 -0.10 -0.55 8.53 8.02 2jzpA2 ASN 14 HA 0.04 0.11 0.29 -0.75 4.76 4.46 2jzpA2 ASN 14 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 2jzpA2 ASN 14 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 2jzpA2 ASN 14 HD21 -0.11 0.06 0.00 -0.04 7.03 6.94 2jzpA2 ASN 14 HD22 -0.32 0.02 -0.04 -0.04 7.74 7.35 2jzpA2 GLY 15 H 0.12 0.29 -0.87 -0.55 8.43 7.43 2jzpA2 GLY 15 HA2 0.08 0.08 0.27 -0.51 4.01 3.93 2jzpA2 GLY 15 HA3 0.06 0.09 0.56 -0.51 4.01 4.21 2jzpA2 SER 16 H 0.12 -0.03 -0.36 -0.55 8.46 7.64 2jzpA2 SER 16 HA 0.10 0.15 0.64 -0.75 4.49 4.62 2jzpA2 SER 16 HB2 0.04 0.03 0.03 -0.04 3.95 4.00 2jzpA2 SER 16 HB3 0.09 -0.04 -0.02 -0.04 3.93 3.92 2jzpA2 THR 17 H 0.17 0.22 0.23 -0.55 8.28 8.35 2jzpA2 THR 17 HA 0.07 0.28 0.90 -0.75 4.39 4.88 2jzpA2 THR 17 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 2jzpA2 THR 17 HG23 0.03 0.02 -0.15 -0.04 1.22 1.07 2jzpA2 GLN 18 H -0.02 0.57 0.36 -0.55 8.47 8.84 2jzpA2 GLN 18 HA 0.10 0.08 0.63 -0.75 4.36 4.42 2jzpA2 GLN 18 HB2 0.37 -0.03 -0.02 -0.04 2.15 2.44 2jzpA2 GLN 18 HB3 0.17 0.02 -0.04 -0.04 2.02 2.13 2jzpA2 GLN 18 HG2 0.15 0.00 0.09 -0.04 2.40 2.60 2jzpA2 GLN 18 HG3 0.24 0.19 0.05 -0.04 2.39 2.83 2jzpA2 GLN 18 HE21 0.30 0.01 -0.05 -0.04 6.97 7.19 2jzpA2 GLN 18 HE22 0.18 -0.01 -0.05 -0.04 7.69 7.77 2jzpA2 THR 19 H 0.02 0.28 0.23 -0.55 8.28 8.26 2jzpA2 THR 19 HA -0.03 0.32 1.06 -0.75 4.39 4.98 2jzpA2 THR 19 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 2jzpA2 THR 19 HG23 -0.02 0.01 0.01 -0.04 1.22 1.17 2jzpA2 ALA 20 H -0.06 0.61 0.39 -0.55 8.40 8.80 2jzpA2 ALA 20 HA -0.15 0.12 0.64 -0.75 4.34 4.19 2jzpA2 ALA 20 HB3 -0.36 0.02 0.00 -0.04 1.41 1.04 2jzpA2 GLU 21 H -0.27 0.28 0.24 -0.55 8.60 8.30 2jzpA2 GLU 21 HA 0.07 0.28 0.96 -0.75 4.29 4.84 2jzpA2 GLU 21 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.92 2jzpA2 GLU 21 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.90 2jzpA2 GLU 21 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.27 2jzpA2 GLU 21 HG3 -0.04 -0.07 -0.40 -0.04 2.34 1.78 2jzpA2 PHE 22 H 0.19 0.63 0.29 -0.55 8.34 8.90 2jzpA2 PHE 22 HA -0.06 0.11 0.79 -0.75 4.62 4.71 2jzpA2 PHE 22 HB2 -0.10 -0.00 0.11 -0.04 3.15 3.12 2jzpA2 PHE 22 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.91 2jzpA2 PHE 22 HD2 -0.09 0.03 -0.16 -0.04 7.28 7.01 2jzpA2 PHE 22 HE2 -0.12 0.01 -0.20 -0.04 7.38 7.02 2jzpA2 PHE 22 HZ -0.26 0.01 -0.13 -0.04 7.32 6.90 2jzpA2 GLN 23 H 0.04 0.22 0.20 -0.55 8.47 8.38 2jzpA2 GLN 23 HA 0.03 0.33 1.07 -0.75 4.36 5.04 2jzpA2 GLN 23 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2jzpA2 GLN 23 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2jzpA2 GLN 23 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.28 2jzpA2 GLN 23 HG3 -0.02 -0.07 -0.16 -0.04 2.39 2.10 2jzpA2 GLN 23 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.79 2jzpA2 GLN 23 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 2jzpA2 GLY 24 H 0.03 0.56 0.37 -0.55 8.43 8.85 2jzpA2 GLY 24 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 2jzpA2 GLY 24 HA3 0.04 0.09 0.70 -0.51 4.01 4.33 2jzpA2 THR 25 H 0.04 0.14 0.19 -0.55 8.28 8.11 2jzpA2 THR 25 HA 0.09 0.22 0.73 -0.75 4.39 4.67 2jzpA2 THR 25 HB 0.08 -0.10 0.07 -0.04 4.32 4.33 2jzpA2 THR 25 HG23 0.05 0.06 0.11 -0.04 1.22 1.40 2jzpA2 PHE 26 H 0.23 0.25 0.16 -0.55 8.34 8.42 2jzpA2 PHE 26 HA 0.03 0.12 0.31 -0.75 4.62 4.33 2jzpA2 PHE 26 HB2 0.06 0.07 0.13 -0.04 3.15 3.36 2jzpA2 PHE 26 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 2jzpA2 PHE 26 HD2 0.05 -0.03 -0.10 -0.04 7.28 7.16 2jzpA2 PHE 26 HE2 -0.16 0.03 -0.10 -0.04 7.38 7.10 2jzpA2 PHE 26 HZ -0.12 0.01 0.02 -0.04 7.32 7.19 2jzpA2 GLU 27 H 0.17 0.12 -0.14 -0.55 8.60 8.20 2jzpA2 GLU 27 HA -0.01 0.11 0.35 -0.75 4.29 3.99 2jzpA2 GLU 27 HB2 0.07 -0.01 -0.02 -0.04 2.09 2.09 2jzpA2 GLU 27 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 2jzpA2 GLU 27 HG2 0.18 -0.07 0.02 -0.04 2.34 2.43 2jzpA2 GLU 27 HG3 0.09 0.06 0.01 -0.04 2.34 2.46 2jzpA2 GLN 28 H -0.00 0.26 -0.76 -0.55 8.47 7.42 2jzpA2 GLN 28 HA -0.01 0.18 0.72 -0.75 4.36 4.49 2jzpA2 GLN 28 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2jzpA2 GLN 28 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 2jzpA2 GLN 28 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.32 2jzpA2 GLN 28 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 2jzpA2 GLN 28 HE21 0.04 -0.05 0.09 -0.04 6.97 7.01 2jzpA2 GLN 28 HE22 0.05 0.57 0.25 -0.04 7.69 8.52 2jzpA2 ALA 29 H -0.06 0.48 -0.05 -0.55 8.40 8.23 2jzpA2 ALA 29 HA -0.12 0.02 0.19 -0.75 4.34 3.68 2jzpA2 ALA 29 HB3 -0.06 0.03 -0.10 -0.04 1.41 1.25 2jzpA2 THR 30 H -0.36 0.53 -0.15 -0.55 8.28 7.75 2jzpA2 THR 30 HA -0.58 0.07 0.38 -0.75 4.39 3.51 2jzpA2 THR 30 HB -0.37 -0.03 0.04 -0.04 4.32 3.91 2jzpA2 THR 30 HG23 -0.43 -0.00 -0.10 -0.04 1.22 0.65 2jzpA2 SER 31 H -0.22 0.18 -0.43 -0.55 8.46 7.45 2jzpA2 SER 31 HA 0.05 0.03 0.33 -0.75 4.49 4.15 2jzpA2 SER 31 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2jzpA2 SER 31 HB3 -0.04 0.16 0.16 -0.04 3.93 4.16 2jzpA2 GLU 32 H -0.23 0.60 -0.15 -0.55 8.60 8.27 2jzpA2 GLU 32 HA -0.01 0.04 0.47 -0.75 4.29 4.03 2jzpA2 GLU 32 HB2 -0.10 0.04 0.01 -0.04 2.09 1.99 2jzpA2 GLU 32 HB3 0.24 -0.02 0.00 -0.04 1.99 2.16 2jzpA2 GLU 32 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 2jzpA2 GLU 32 HG3 0.02 0.10 -0.03 -0.04 2.34 2.39 2jzpA2 ALA 33 H -0.78 0.53 -0.27 -0.55 8.40 7.33 2jzpA2 ALA 33 HA -0.86 0.01 0.31 -0.75 4.34 3.05 2jzpA2 ALA 33 HB3 -0.71 0.05 0.03 -0.04 1.41 0.74 2jzpA2 TYR 34 H -0.34 0.39 -0.39 -0.55 8.29 7.40 2jzpA2 TYR 34 HA -0.31 0.03 0.33 -0.75 4.56 3.85 2jzpA2 TYR 34 HB2 0.02 0.20 0.05 -0.04 3.06 3.28 2jzpA2 TYR 34 HB3 0.23 -0.04 -0.02 -0.04 2.98 3.11 2jzpA2 TYR 34 HD2 -0.05 -0.02 -0.08 -0.04 7.15 6.96 2jzpA2 TYR 34 HE2 0.01 -0.05 -0.11 -0.04 6.85 6.66 2jzpA2 ALA 35 H 0.06 0.29 -0.33 -0.55 8.40 7.87 2jzpA2 ALA 35 HA 0.16 0.05 0.50 -0.75 4.34 4.29 2jzpA2 ALA 35 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 2jzpA2 TYR 36 H 0.20 0.62 -0.10 -0.55 8.29 8.46 2jzpA2 TYR 36 HA 0.10 0.00 0.31 -0.75 4.56 4.22 2jzpA2 TYR 36 HB2 0.28 0.04 0.07 -0.04 3.06 3.42 2jzpA2 TYR 36 HB3 0.12 0.13 0.06 -0.04 2.98 3.25 2jzpA2 TYR 36 HD2 0.11 0.02 -0.17 -0.04 7.15 7.07 2jzpA2 TYR 36 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.80 2jzpA2 ALA 37 H -0.03 0.44 -0.28 -0.55 8.40 7.99 2jzpA2 ALA 37 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2jzpA2 ALA 37 HB3 -1.44 0.02 -0.00 -0.04 1.41 -0.05 2jzpA2 ASP 38 H 0.16 0.50 -0.29 -0.55 8.40 8.22 2jzpA2 ASP 38 HA 0.72 0.00 0.36 -0.75 4.63 4.97 2jzpA2 ASP 38 HB2 0.51 0.07 0.13 -0.04 2.71 3.38 2jzpA2 ASP 38 HB3 0.23 0.08 0.17 -0.04 2.70 3.15 2jzpA2 THR 39 H 0.11 0.51 -0.18 -0.55 8.28 8.17 2jzpA2 THR 39 HA 0.07 0.05 0.42 -0.75 4.39 4.18 2jzpA2 THR 39 HB 0.02 0.00 0.07 -0.04 4.32 4.37 2jzpA2 THR 39 HG23 -0.16 0.02 0.08 -0.04 1.22 1.12 2jzpA2 LEU 40 H 0.07 0.40 -0.26 -0.55 8.37 8.03 2jzpA2 LEU 40 HA -0.01 0.00 0.33 -0.75 4.35 3.92 2jzpA2 LEU 40 HB2 0.25 0.21 0.09 -0.04 1.64 2.14 2jzpA2 LEU 40 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.46 2jzpA2 LEU 40 HG -0.16 0.07 0.04 -0.04 1.64 1.55 2jzpA2 LEU 40 HD13 0.28 -0.01 -0.08 -0.04 0.93 1.08 2jzpA2 LEU 40 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.69 2jzpA2 LYS 41 H 0.32 0.37 -0.53 -0.55 8.42 8.02 2jzpA2 LYS 41 HA 0.42 0.16 0.29 -0.75 4.32 4.44 2jzpA2 LYS 41 HB2 0.58 0.06 0.09 -0.04 1.87 2.56 2jzpA2 LYS 41 HB3 0.23 0.12 0.03 -0.04 1.79 2.12 2jzpA2 LYS 41 HG2 0.12 -0.09 -0.15 -0.04 1.46 1.30 2jzpA2 LYS 41 HG3 0.19 0.13 -0.28 -0.04 1.46 1.47 2jzpA2 LYS 41 HD2 0.05 0.02 -0.05 -0.04 1.69 1.66 2jzpA2 LYS 41 HD3 -0.07 -0.08 -0.07 -0.04 1.68 1.42 2jzpA2 LYS 41 HE2 -0.42 -0.03 -0.03 -0.04 2.99 2.47 2jzpA2 LYS 41 HE3 0.27 0.08 0.02 -0.04 2.99 3.31 2jzpA2 GLN 42 H 0.10 0.35 -0.46 -0.55 8.47 7.92 2jzpA2 GLN 42 HA 0.05 0.02 0.32 -0.75 4.36 3.99 2jzpA2 GLN 42 HB2 0.04 0.17 0.15 -0.04 2.15 2.47 2jzpA2 GLN 42 HB3 0.01 -0.03 0.06 -0.04 2.02 2.03 2jzpA2 GLN 42 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.32 2jzpA2 GLN 42 HG3 0.02 -0.02 0.08 -0.04 2.39 2.43 2jzpA2 GLN 42 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2jzpA2 GLN 42 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2jzpA2 ASP 43 H 0.02 0.28 -0.15 -0.55 8.40 8.01 2jzpA2 ASP 43 HA 0.00 0.17 0.82 -0.75 4.63 4.87 2jzpA2 ASP 43 HB2 -0.03 0.00 -0.09 -0.04 2.71 2.55 2jzpA2 ASP 43 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 2jzpA2 ASN 44 H 0.03 0.39 0.13 -0.55 8.53 8.53 2jzpA2 ASN 44 HA -0.00 0.03 0.66 -0.75 4.76 4.70 2jzpA2 ASN 44 HB2 -0.10 0.16 -0.12 -0.04 2.88 2.78 2jzpA2 ASN 44 HB3 -0.30 -0.12 0.07 -0.04 2.79 2.40 2jzpA2 ASN 44 HD21 -0.17 0.38 0.13 -0.04 7.03 7.33 2jzpA2 ASN 44 HD22 -0.37 -0.05 -0.02 -0.04 7.74 7.26 2jzpA2 GLY 45 H 0.15 0.35 -0.09 -0.55 8.43 8.29 2jzpA2 GLY 45 HA2 0.12 0.10 0.30 -0.51 4.01 4.01 2jzpA2 GLY 45 HA3 0.15 0.07 0.47 -0.51 4.01 4.19 2jzpA2 GLU 46 H 0.08 0.14 0.16 -0.55 8.60 8.42 2jzpA2 GLU 46 HA -0.17 0.06 0.48 -0.75 4.29 3.91 2jzpA2 GLU 46 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2jzpA2 GLU 46 HB3 -0.14 0.05 0.07 -0.04 1.99 1.93 2jzpA2 GLU 46 HG2 -0.20 0.02 0.08 -0.04 2.34 2.20 2jzpA2 GLU 46 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.29 2jzpA2 TRP 47 H -0.54 0.25 0.26 -0.55 7.97 7.40 2jzpA2 TRP 47 HA -0.13 0.18 0.86 -0.75 4.62 4.77 2jzpA2 TRP 47 HB2 -0.61 0.06 0.02 -0.04 3.23 2.66 2jzpA2 TRP 47 HB3 -0.79 0.03 -0.13 -0.04 3.23 2.29 2jzpA2 TRP 47 HD1 0.18 0.23 -0.17 -0.04 7.22 7.42 2jzpA2 TRP 47 HE1 0.12 0.13 -0.43 -0.04 10.20 9.98 2jzpA2 TRP 47 HE3 -0.14 0.06 -0.53 -0.04 7.59 6.93 2jzpA2 TRP 47 HZ2 0.02 0.04 -0.08 -0.04 7.44 7.38 2jzpA2 TRP 47 HZ3 -0.14 -0.05 -0.14 -0.04 7.13 6.77 2jzpA2 TRP 47 HH2 -0.15 -0.02 -0.03 -0.04 7.19 6.94 2jzpA2 THR 48 H 0.14 0.60 0.38 -0.55 8.28 8.85 2jzpA2 THR 48 HA 0.14 0.13 0.76 -0.75 4.39 4.66 2jzpA2 THR 48 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 2jzpA2 THR 48 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 2jzpA2 VAL 49 H 0.11 0.24 0.24 -0.55 8.24 8.28 2jzpA2 VAL 49 HA 0.04 0.32 0.94 -0.75 4.13 4.68 2jzpA2 VAL 49 HB 0.23 0.03 -0.19 -0.04 2.12 2.15 2jzpA2 VAL 49 HG13 0.23 -0.01 -0.09 -0.04 0.97 1.05 2jzpA2 VAL 49 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 2jzpA2 ASP 50 H 0.01 0.43 0.22 -0.55 8.40 8.52 2jzpA2 ASP 50 HA 0.02 0.10 0.84 -0.75 4.63 4.84 2jzpA2 ASP 50 HB2 0.01 0.10 0.14 -0.04 2.71 2.92 2jzpA2 ASP 50 HB3 0.01 -0.02 0.03 -0.04 2.70 2.67 2jzpA2 VAL 51 H 0.02 0.20 0.12 -0.55 8.24 8.03 2jzpA2 VAL 51 HA 0.00 0.12 0.75 -0.75 4.13 4.25 2jzpA2 VAL 51 HB 0.02 0.00 0.18 -0.04 2.12 2.28 2jzpA2 VAL 51 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 2jzpA2 VAL 51 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2jzpA2 ALA 52 H -0.00 0.61 0.38 -0.55 8.40 8.84 2jzpA2 ALA 52 HA 0.00 0.14 0.80 -0.75 4.34 4.53 2jzpA2 ALA 52 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 2jzpA2 ASP 53 H 0.01 0.23 0.17 -0.55 8.40 8.27 2jzpA2 ASP 53 HA 0.04 0.11 0.35 -0.75 4.63 4.37 2jzpA2 ASP 53 HB2 0.09 -0.03 -0.00 -0.04 2.71 2.73 2jzpA2 ASP 53 HB3 0.12 0.07 0.18 -0.04 2.70 3.04 2jzpA2 GLN 54 H -0.03 0.09 -0.28 -0.55 8.47 7.70 2jzpA2 GLN 54 HA -0.09 0.05 0.20 -0.75 4.36 3.76 2jzpA2 GLN 54 HB2 -0.15 0.15 0.03 -0.04 2.15 2.14 2jzpA2 GLN 54 HB3 -0.28 0.01 0.22 -0.04 2.02 1.94 2jzpA2 GLN 54 HG2 -0.07 0.02 0.03 -0.04 2.40 2.34 2jzpA2 GLN 54 HG3 -0.03 -0.05 -0.07 -0.04 2.39 2.20 2jzpA2 GLN 54 HE21 -0.11 -0.01 0.04 -0.04 6.97 6.85 2jzpA2 GLN 54 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 2jzpA2 GLY 55 H -0.05 0.42 -0.42 -0.55 8.43 7.84 2jzpA2 GLY 55 HA2 0.01 -0.02 0.28 -0.51 4.01 3.76 2jzpA2 GLY 55 HA3 0.15 0.11 0.62 -0.51 4.01 4.39 2jzpA2 TYR 56 H -0.08 0.32 -0.32 -0.55 8.29 7.66 2jzpA2 TYR 56 HA 0.04 0.05 0.62 -0.75 4.56 4.51 2jzpA2 TYR 56 HB2 0.04 0.08 0.14 -0.04 3.06 3.28 2jzpA2 TYR 56 HB3 0.03 0.04 0.21 -0.04 2.98 3.22 2jzpA2 TYR 56 HD2 0.10 0.02 -0.01 -0.04 7.15 7.21 2jzpA2 TYR 56 HE2 0.11 -0.05 -0.01 -0.04 6.85 6.86 2jzpA2 THR 57 H 0.05 0.32 -0.21 -0.55 8.28 7.89 2jzpA2 THR 57 HA 0.02 0.28 0.89 -0.75 4.39 4.82 2jzpA2 THR 57 HB 0.03 -0.14 -0.11 -0.04 4.32 4.06 2jzpA2 THR 57 HG23 0.01 0.00 -0.14 -0.04 1.22 1.04 2jzpA2 LEU 58 H -0.04 0.81 0.35 -0.55 8.37 8.95 2jzpA2 LEU 58 HA -0.04 0.17 0.93 -0.75 4.35 4.65 2jzpA2 LEU 58 HB2 -0.12 -0.01 0.17 -0.04 1.64 1.63 2jzpA2 LEU 58 HB3 -0.12 -0.01 -0.06 -0.04 1.64 1.41 2jzpA2 LEU 58 HG -0.14 0.04 -0.25 -0.04 1.64 1.25 2jzpA2 LEU 58 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.41 2jzpA2 LEU 58 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.67 2jzpA2 ASN 59 H -0.02 0.55 0.26 -0.55 8.53 8.77 2jzpA2 ASN 59 HA -0.04 0.20 1.09 -0.75 4.76 5.26 2jzpA2 ASN 59 HB2 -0.01 -0.03 0.21 -0.04 2.88 3.01 2jzpA2 ASN 59 HB3 -0.02 0.06 0.08 -0.04 2.79 2.87 2jzpA2 ASN 59 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2jzpA2 ASN 59 HD22 -0.00 -0.03 -0.11 -0.04 7.74 7.56 2jzpA2 ILE 60 H -0.09 0.77 0.33 -0.55 8.25 8.71 2jzpA2 ILE 60 HA -0.09 0.24 1.03 -0.75 4.18 4.61 2jzpA2 ILE 60 HB -0.21 0.00 0.10 -0.04 1.89 1.74 2jzpA2 ILE 60 HG12 -0.15 -0.01 -0.12 -0.04 1.49 1.16 2jzpA2 ILE 60 HG13 -0.14 -0.05 -0.21 -0.04 1.21 0.76 2jzpA2 ILE 60 HG23 -0.62 0.02 -0.12 -0.04 0.93 0.17 2jzpA2 ILE 60 HD13 -0.28 -0.01 -0.15 -0.04 0.88 0.40 2jzpA2 GLN 61 H -0.08 0.52 0.29 -0.55 8.47 8.65 2jzpA2 GLN 61 HA 0.00 0.27 1.00 -0.75 4.36 4.88 2jzpA2 GLN 61 HB2 0.00 -0.02 -0.20 -0.04 2.15 1.89 2jzpA2 GLN 61 HB3 0.02 -0.07 0.01 -0.04 2.02 1.93 2jzpA2 GLN 61 HG2 0.06 -0.00 -0.19 -0.04 2.40 2.24 2jzpA2 GLN 61 HG3 0.07 0.14 0.06 -0.04 2.39 2.63 2jzpA2 GLN 61 HE21 0.05 0.10 -0.05 -0.04 6.97 7.04 2jzpA2 GLN 61 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2jzpA2 PHE 62 H 0.28 0.59 0.29 -0.55 8.34 8.95 2jzpA2 PHE 62 HA 0.24 0.23 0.98 -0.75 4.62 5.31 2jzpA2 PHE 62 HB2 0.19 -0.22 0.17 -0.04 3.15 3.26 2jzpA2 PHE 62 HB3 0.22 0.17 0.08 -0.04 3.06 3.48 2jzpA2 PHE 62 HD2 0.10 0.21 -0.29 -0.04 7.28 7.26 2jzpA2 PHE 62 HE2 -0.08 0.03 -0.19 -0.04 7.38 7.10 2jzpA2 PHE 62 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 2jzpA2 ALA 63 H 0.27 0.77 0.27 -0.55 8.40 9.17 2jzpA2 ALA 63 HA 0.12 0.08 0.60 -0.75 4.34 4.39 2jzpA2 ALA 63 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 2jzpA2 GLY 64 H 0.24 0.32 0.09 -0.55 8.43 8.54 2jzpA2 GLY 64 HA2 0.11 0.10 0.12 -0.51 4.01 3.83 2jzpA2 GLY 64 HA3 0.09 0.09 0.42 -0.51 4.01 4.10