============================================================================= 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 5.443 0.605 -5.513 -99.200 -91.000 PHE 22 1.000 -8.289 -0.472 -4.981 -99.200 -91.000 PHE 26 1.000 -14.588 0.683 6.185 -99.200 -91.000 TYR 34 0.840 -6.046 -4.763 3.362 -99.200 -91.000 TYR 36 0.840 -2.931 -2.152 -8.183 -99.200 -91.000 TRP 47 1.040 1.697 -5.761 0.794 -99.200 -91.000 TRP6 47 1.020 -0.432 -5.646 1.896 -99.200 -91.000 TYR 56 0.840 -14.684 6.209 5.318 -99.200 -91.000 PHE 62 1.000 4.627 -2.596 -1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA15 MET 1 HA 0.01 -0.10 0.14 -0.75 4.52 3.82 2jzpA15 MET 1 HB2 0.00 0.00 0.06 -0.04 2.15 2.17 2jzpA15 MET 1 HB3 0.00 0.01 0.14 -0.04 2.03 2.14 2jzpA15 MET 1 HG2 0.00 -0.05 -0.14 -0.04 2.63 2.41 2jzpA15 MET 1 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.49 2jzpA15 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jzpA15 GLU 2 H 0.01 0.15 -0.10 -0.55 8.60 8.12 2jzpA15 GLU 2 HA 0.00 0.17 0.78 -0.75 4.29 4.49 2jzpA15 GLU 2 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2jzpA15 GLU 2 HB3 0.01 -0.03 0.14 -0.04 1.99 2.06 2jzpA15 GLU 2 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2jzpA15 GLU 2 HG3 0.00 0.14 -0.34 -0.04 2.34 2.11 2jzpA15 GLU 3 H 0.01 0.26 -0.04 -0.55 8.60 8.28 2jzpA15 GLU 3 HA 0.05 0.15 0.79 -0.75 4.29 4.52 2jzpA15 GLU 3 HB2 0.02 0.04 -0.05 -0.04 2.09 2.05 2jzpA15 GLU 3 HB3 0.03 -0.05 0.14 -0.04 1.99 2.08 2jzpA15 GLU 3 HG2 0.02 -0.10 -0.22 -0.04 2.34 1.99 2jzpA15 GLU 3 HG3 0.02 0.05 -0.07 -0.04 2.34 2.29 2jzpA15 VAL 4 H 0.07 0.63 0.36 -0.55 8.24 8.76 2jzpA15 VAL 4 HA -0.01 0.18 0.78 -0.75 4.13 4.32 2jzpA15 VAL 4 HB 0.10 0.04 0.02 -0.04 2.12 2.23 2jzpA15 VAL 4 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 2jzpA15 VAL 4 HG23 0.31 -0.01 -0.14 -0.04 0.95 1.07 2jzpA15 THR 5 H 0.01 0.25 0.10 -0.55 8.28 8.10 2jzpA15 THR 5 HA 0.05 0.22 0.94 -0.75 4.39 4.84 2jzpA15 THR 5 HB -0.01 0.01 0.13 -0.04 4.32 4.41 2jzpA15 THR 5 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.00 2jzpA15 ILE 6 H 0.10 0.67 0.26 -0.55 8.25 8.72 2jzpA15 ILE 6 HA 0.15 0.30 0.97 -0.75 4.18 4.85 2jzpA15 ILE 6 HB 0.09 -0.07 0.05 -0.04 1.89 1.92 2jzpA15 ILE 6 HG12 0.31 0.03 -0.10 -0.04 1.49 1.70 2jzpA15 ILE 6 HG13 0.17 -0.09 -0.18 -0.04 1.21 1.07 2jzpA15 ILE 6 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.66 2jzpA15 ILE 6 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 2jzpA15 LYS 7 H 0.06 0.56 0.32 -0.55 8.42 8.80 2jzpA15 LYS 7 HA -0.03 0.13 0.99 -0.75 4.32 4.65 2jzpA15 LYS 7 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 2jzpA15 LYS 7 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 2jzpA15 LYS 7 HG2 -0.05 0.16 0.10 -0.04 1.46 1.62 2jzpA15 LYS 7 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.36 2jzpA15 LYS 7 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2jzpA15 LYS 7 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2jzpA15 LYS 7 HE2 -0.01 -0.03 -0.15 -0.04 2.99 2.75 2jzpA15 LYS 7 HE3 -0.04 0.07 -0.17 -0.04 2.99 2.82 2jzpA15 ALA 8 H -0.06 0.80 0.40 -0.55 8.40 8.99 2jzpA15 ALA 8 HA -0.02 0.14 0.93 -0.75 4.34 4.63 2jzpA15 ALA 8 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 2jzpA15 ASN 9 H -0.05 0.41 0.21 -0.55 8.53 8.55 2jzpA15 ASN 9 HA -0.07 0.15 0.98 -0.75 4.76 5.06 2jzpA15 ASN 9 HB2 -0.04 -0.06 0.27 -0.04 2.88 3.01 2jzpA15 ASN 9 HB3 -0.04 0.02 0.06 -0.04 2.79 2.78 2jzpA15 ASN 9 HD21 -0.02 0.39 0.10 -0.04 7.03 7.46 2jzpA15 ASN 9 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.52 2jzpA15 LEU 10 H -0.12 0.67 0.38 -0.55 8.37 8.75 2jzpA15 LEU 10 HA -0.15 0.15 0.86 -0.75 4.35 4.46 2jzpA15 LEU 10 HB2 -0.30 -0.01 0.13 -0.04 1.64 1.43 2jzpA15 LEU 10 HB3 -0.62 -0.02 -0.12 -0.04 1.64 0.84 2jzpA15 LEU 10 HG -0.13 -0.05 -0.43 -0.04 1.64 0.99 2jzpA15 LEU 10 HD13 -0.07 -0.01 -0.27 -0.04 0.93 0.54 2jzpA15 LEU 10 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2jzpA15 ILE 11 H -0.08 0.46 0.14 -0.55 8.25 8.21 2jzpA15 ILE 11 HA -0.08 0.18 0.96 -0.75 4.18 4.49 2jzpA15 ILE 11 HB 0.02 -0.01 0.24 -0.04 1.89 2.10 2jzpA15 ILE 11 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.35 2jzpA15 ILE 11 HG13 -0.04 -0.05 -0.35 -0.04 1.21 0.72 2jzpA15 ILE 11 HG23 0.04 0.02 -0.04 -0.04 0.93 0.92 2jzpA15 ILE 11 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2jzpA15 PHE 12 H 0.06 0.59 0.18 -0.55 8.34 8.61 2jzpA15 PHE 12 HA 0.13 0.09 0.72 -0.75 4.62 4.81 2jzpA15 PHE 12 HB2 -0.01 0.05 0.03 -0.04 3.15 3.18 2jzpA15 PHE 12 HB3 -0.09 -0.12 0.08 -0.04 3.06 2.89 2jzpA15 PHE 12 HD2 -0.46 -0.00 -0.25 -0.04 7.28 6.53 2jzpA15 PHE 12 HE2 -0.36 0.03 -0.19 -0.04 7.38 6.82 2jzpA15 PHE 12 HZ -0.02 0.01 -0.13 -0.04 7.32 7.15 2jzpA15 ALA 13 H 0.24 0.19 0.19 -0.55 8.40 8.47 2jzpA15 ALA 13 HA 0.13 0.17 0.47 -0.75 4.34 4.36 2jzpA15 ALA 13 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 2jzpA15 ASN 14 H 0.11 -0.02 -0.26 -0.55 8.53 7.81 2jzpA15 ASN 14 HA 0.02 0.16 0.46 -0.75 4.76 4.64 2jzpA15 ASN 14 HB2 -0.05 -0.07 0.03 -0.04 2.88 2.74 2jzpA15 ASN 14 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 2jzpA15 ASN 14 HD21 -0.03 0.02 0.06 -0.04 7.03 7.03 2jzpA15 ASN 14 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 2jzpA15 GLY 15 H 0.11 0.30 -0.69 -0.55 8.43 7.60 2jzpA15 GLY 15 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 2jzpA15 GLY 15 HA3 0.05 0.07 0.36 -0.51 4.01 3.98 2jzpA15 SER 16 H 0.14 -0.10 -0.67 -0.55 8.46 7.28 2jzpA15 SER 16 HA 0.10 0.13 0.60 -0.75 4.49 4.56 2jzpA15 SER 16 HB2 0.18 0.06 -0.01 -0.04 3.95 4.13 2jzpA15 SER 16 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 2jzpA15 THR 17 H 0.12 0.22 0.23 -0.55 8.28 8.31 2jzpA15 THR 17 HA -0.02 0.28 0.95 -0.75 4.39 4.85 2jzpA15 THR 17 HB -0.01 0.01 0.11 -0.04 4.32 4.39 2jzpA15 THR 17 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2jzpA15 GLN 18 H -0.09 0.58 0.36 -0.55 8.47 8.77 2jzpA15 GLN 18 HA 0.03 0.10 0.60 -0.75 4.36 4.34 2jzpA15 GLN 18 HB2 0.26 0.09 -0.14 -0.04 2.15 2.32 2jzpA15 GLN 18 HB3 0.05 -0.05 -0.07 -0.04 2.02 1.91 2jzpA15 GLN 18 HG2 0.01 -0.02 -0.21 -0.04 2.40 2.14 2jzpA15 GLN 18 HG3 0.05 0.00 0.09 -0.04 2.39 2.50 2jzpA15 GLN 18 HE21 0.42 -0.03 -0.12 -0.04 6.97 7.20 2jzpA15 GLN 18 HE22 0.32 -0.00 -0.07 -0.04 7.69 7.90 2jzpA15 THR 19 H -0.04 0.25 0.19 -0.55 8.28 8.13 2jzpA15 THR 19 HA -0.10 0.23 1.07 -0.75 4.39 4.83 2jzpA15 THR 19 HB -0.06 -0.03 0.10 -0.04 4.32 4.29 2jzpA15 THR 19 HG23 -0.07 0.02 0.07 -0.04 1.22 1.21 2jzpA15 ALA 20 H -0.16 0.60 0.31 -0.55 8.40 8.60 2jzpA15 ALA 20 HA -0.32 0.16 0.83 -0.75 4.34 4.26 2jzpA15 ALA 20 HB3 -0.55 -0.00 -0.04 -0.04 1.41 0.77 2jzpA15 GLU 21 H -0.63 0.27 0.19 -0.55 8.60 7.88 2jzpA15 GLU 21 HA -0.22 0.26 0.95 -0.75 4.29 4.52 2jzpA15 GLU 21 HB2 -0.21 -0.03 0.04 -0.04 2.09 1.86 2jzpA15 GLU 21 HB3 -0.13 0.01 -0.08 -0.04 1.99 1.75 2jzpA15 GLU 21 HG2 -0.09 0.03 -0.00 -0.04 2.34 2.24 2jzpA15 GLU 21 HG3 -0.14 -0.01 -0.49 -0.04 2.34 1.66 2jzpA15 PHE 22 H -0.00 0.68 0.27 -0.55 8.34 8.74 2jzpA15 PHE 22 HA -0.03 0.12 0.94 -0.75 4.62 4.90 2jzpA15 PHE 22 HB2 -0.07 0.03 0.17 -0.04 3.15 3.23 2jzpA15 PHE 22 HB3 -0.05 -0.01 0.10 -0.04 3.06 3.06 2jzpA15 PHE 22 HD2 -0.08 0.06 -0.06 -0.04 7.28 7.16 2jzpA15 PHE 22 HE2 -0.09 0.00 -0.12 -0.04 7.38 7.12 2jzpA15 PHE 22 HZ -0.31 0.01 -0.13 -0.04 7.32 6.85 2jzpA15 GLN 23 H 0.08 0.19 0.20 -0.55 8.47 8.40 2jzpA15 GLN 23 HA 0.06 0.36 1.09 -0.75 4.36 5.12 2jzpA15 GLN 23 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2jzpA15 GLN 23 HB3 0.02 0.02 0.07 -0.04 2.02 2.10 2jzpA15 GLN 23 HG2 0.01 0.03 -0.07 -0.04 2.40 2.32 2jzpA15 GLN 23 HG3 -0.02 -0.04 -0.19 -0.04 2.39 2.10 2jzpA15 GLN 23 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.83 2jzpA15 GLN 23 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.60 2jzpA15 GLY 24 H 0.06 0.48 0.34 -0.55 8.43 8.76 2jzpA15 GLY 24 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2jzpA15 GLY 24 HA3 0.05 0.11 0.83 -0.51 4.01 4.49 2jzpA15 THR 25 H 0.05 0.13 0.17 -0.55 8.28 8.08 2jzpA15 THR 25 HA 0.10 0.24 0.78 -0.75 4.39 4.76 2jzpA15 THR 25 HB 0.08 -0.01 0.15 -0.04 4.32 4.50 2jzpA15 THR 25 HG23 0.05 0.06 0.08 -0.04 1.22 1.37 2jzpA15 PHE 26 H 0.24 0.23 0.16 -0.55 8.34 8.42 2jzpA15 PHE 26 HA 0.06 0.13 0.25 -0.75 4.62 4.30 2jzpA15 PHE 26 HB2 0.08 0.07 0.12 -0.04 3.15 3.38 2jzpA15 PHE 26 HB3 0.02 -0.06 0.14 -0.04 3.06 3.13 2jzpA15 PHE 26 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.16 2jzpA15 PHE 26 HE2 -0.28 -0.01 -0.09 -0.04 7.38 6.96 2jzpA15 PHE 26 HZ -0.19 0.04 -0.02 -0.04 7.32 7.11 2jzpA15 GLU 27 H 0.10 0.10 -0.09 -0.55 8.60 8.17 2jzpA15 GLU 27 HA -0.24 0.14 0.39 -0.75 4.29 3.83 2jzpA15 GLU 27 HB2 0.03 0.04 0.08 -0.04 2.09 2.19 2jzpA15 GLU 27 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2jzpA15 GLU 27 HG2 -0.03 -0.00 -0.13 -0.04 2.34 2.14 2jzpA15 GLU 27 HG3 -0.05 0.02 0.04 -0.04 2.34 2.32 2jzpA15 GLN 28 H -0.01 0.03 -0.32 -0.55 8.47 7.63 2jzpA15 GLN 28 HA -0.05 0.08 0.37 -0.75 4.36 4.00 2jzpA15 GLN 28 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 2jzpA15 GLN 28 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 2jzpA15 GLN 28 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 2jzpA15 GLN 28 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2jzpA15 GLN 28 HE21 0.03 -0.09 -0.34 -0.04 6.97 6.53 2jzpA15 GLN 28 HE22 0.07 0.43 0.08 -0.04 7.69 8.22 2jzpA15 ALA 29 H -0.03 0.58 -0.16 -0.55 8.40 8.25 2jzpA15 ALA 29 HA -0.03 -0.01 0.25 -0.75 4.34 3.80 2jzpA15 ALA 29 HB3 0.05 0.04 -0.19 -0.04 1.41 1.27 2jzpA15 THR 30 H -0.26 0.36 -0.47 -0.55 8.28 7.37 2jzpA15 THR 30 HA -0.46 0.04 0.39 -0.75 4.39 3.60 2jzpA15 THR 30 HB -0.37 0.07 0.14 -0.04 4.32 4.12 2jzpA15 THR 30 HG23 -0.42 -0.02 -0.07 -0.04 1.22 0.67 2jzpA15 SER 31 H -0.23 0.58 -0.05 -0.55 8.46 8.21 2jzpA15 SER 31 HA -0.04 0.02 0.42 -0.75 4.49 4.13 2jzpA15 SER 31 HB2 -0.06 0.14 0.17 -0.04 3.95 4.16 2jzpA15 SER 31 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 2jzpA15 GLU 32 H -0.31 0.60 -0.16 -0.55 8.60 8.17 2jzpA15 GLU 32 HA -0.23 0.01 0.35 -0.75 4.29 3.66 2jzpA15 GLU 32 HB2 -0.70 0.14 0.11 -0.04 2.09 1.60 2jzpA15 GLU 32 HB3 -0.52 -0.03 0.03 -0.04 1.99 1.42 2jzpA15 GLU 32 HG2 -0.12 -0.03 0.00 -0.04 2.34 2.15 2jzpA15 GLU 32 HG3 -0.07 -0.00 -0.12 -0.04 2.34 2.11 2jzpA15 ALA 33 H -0.84 0.45 -0.27 -0.55 8.40 7.20 2jzpA15 ALA 33 HA -0.69 -0.01 0.30 -0.75 4.34 3.20 2jzpA15 ALA 33 HB3 -0.44 0.06 0.04 -0.04 1.41 1.03 2jzpA15 TYR 34 H -0.41 0.39 -0.31 -0.55 8.29 7.41 2jzpA15 TYR 34 HA -0.30 0.03 0.39 -0.75 4.56 3.93 2jzpA15 TYR 34 HB2 0.01 0.13 0.10 -0.04 3.06 3.27 2jzpA15 TYR 34 HB3 0.27 -0.04 0.03 -0.04 2.98 3.20 2jzpA15 TYR 34 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.96 2jzpA15 TYR 34 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.70 2jzpA15 ALA 35 H -0.05 0.42 -0.24 -0.55 8.40 7.98 2jzpA15 ALA 35 HA 0.10 0.04 0.47 -0.75 4.34 4.20 2jzpA15 ALA 35 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 2jzpA15 TYR 36 H 0.06 0.70 0.04 -0.55 8.29 8.53 2jzpA15 TYR 36 HA 0.05 0.00 0.37 -0.75 4.56 4.22 2jzpA15 TYR 36 HB2 0.12 0.03 0.10 -0.04 3.06 3.27 2jzpA15 TYR 36 HB3 0.06 0.10 0.05 -0.04 2.98 3.15 2jzpA15 TYR 36 HD2 0.14 0.01 -0.17 -0.04 7.15 7.09 2jzpA15 TYR 36 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.83 2jzpA15 ALA 37 H -0.03 0.38 -0.48 -0.55 8.40 7.73 2jzpA15 ALA 37 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 2jzpA15 ALA 37 HB3 -1.30 0.05 0.02 -0.04 1.41 0.14 2jzpA15 ASP 38 H 0.14 0.39 -0.48 -0.55 8.40 7.90 2jzpA15 ASP 38 HA 0.44 0.02 0.39 -0.75 4.63 4.73 2jzpA15 ASP 38 HB2 0.23 0.14 0.21 -0.04 2.71 3.24 2jzpA15 ASP 38 HB3 0.13 0.04 0.11 -0.04 2.70 2.94 2jzpA15 THR 39 H 0.07 0.34 -0.18 -0.55 8.28 7.97 2jzpA15 THR 39 HA 0.05 0.08 0.45 -0.75 4.39 4.21 2jzpA15 THR 39 HB -0.04 0.02 0.10 -0.04 4.32 4.36 2jzpA15 THR 39 HG23 -0.16 0.06 -0.01 -0.04 1.22 1.08 2jzpA15 LEU 40 H 0.14 0.31 -0.26 -0.55 8.37 8.01 2jzpA15 LEU 40 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 2jzpA15 LEU 40 HB2 0.41 0.20 0.07 -0.04 1.64 2.28 2jzpA15 LEU 40 HB3 0.02 -0.08 0.03 -0.04 1.64 1.56 2jzpA15 LEU 40 HG 0.14 0.09 0.04 -0.04 1.64 1.88 2jzpA15 LEU 40 HD13 0.47 -0.02 -0.10 -0.04 0.93 1.24 2jzpA15 LEU 40 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2jzpA15 LYS 41 H 0.36 0.34 -0.45 -0.55 8.42 8.11 2jzpA15 LYS 41 HA 0.55 0.28 0.29 -0.75 4.32 4.70 2jzpA15 LYS 41 HB2 0.64 0.10 0.12 -0.04 1.87 2.69 2jzpA15 LYS 41 HB3 0.27 0.09 0.01 -0.04 1.79 2.11 2jzpA15 LYS 41 HG2 0.14 -0.08 -0.14 -0.04 1.46 1.34 2jzpA15 LYS 41 HG3 0.28 0.01 -0.01 -0.04 1.46 1.71 2jzpA15 LYS 41 HD2 -0.21 -0.09 0.01 -0.04 1.69 1.36 2jzpA15 LYS 41 HD3 0.23 0.02 -0.02 -0.04 1.68 1.88 2jzpA15 LYS 41 HE2 0.12 0.08 -0.05 -0.04 2.99 3.09 2jzpA15 LYS 41 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 2jzpA15 GLN 42 H 0.13 0.34 -0.50 -0.55 8.47 7.89 2jzpA15 GLN 42 HA 0.07 0.06 0.45 -0.75 4.36 4.19 2jzpA15 GLN 42 HB2 0.05 0.04 0.11 -0.04 2.15 2.32 2jzpA15 GLN 42 HB3 0.03 -0.00 0.15 -0.04 2.02 2.16 2jzpA15 GLN 42 HG2 0.03 0.00 -0.08 -0.04 2.40 2.31 2jzpA15 GLN 42 HG3 0.03 -0.02 0.02 -0.04 2.39 2.37 2jzpA15 GLN 42 HE21 0.00 0.03 -0.20 -0.04 6.97 6.76 2jzpA15 GLN 42 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 2jzpA15 ASP 43 H 0.02 0.17 0.04 -0.55 8.40 8.08 2jzpA15 ASP 43 HA 0.00 0.14 0.66 -0.75 4.63 4.68 2jzpA15 ASP 43 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.69 2jzpA15 ASP 43 HB3 -0.07 0.01 0.08 -0.04 2.70 2.68 2jzpA15 ASN 44 H 0.03 0.45 0.01 -0.55 8.53 8.47 2jzpA15 ASN 44 HA -0.03 0.04 0.63 -0.75 4.76 4.65 2jzpA15 ASN 44 HB2 -0.08 0.23 -0.04 -0.04 2.88 2.94 2jzpA15 ASN 44 HB3 -0.22 -0.16 0.06 -0.04 2.79 2.43 2jzpA15 ASN 44 HD21 -0.15 0.47 0.22 -0.04 7.03 7.53 2jzpA15 ASN 44 HD22 -0.39 -0.06 0.01 -0.04 7.74 7.26 2jzpA15 GLY 45 H 0.17 0.19 -0.29 -0.55 8.43 7.94 2jzpA15 GLY 45 HA2 0.12 0.13 0.28 -0.51 4.01 4.03 2jzpA15 GLY 45 HA3 0.15 0.01 0.68 -0.51 4.01 4.34 2jzpA15 GLU 46 H 0.08 0.08 0.14 -0.55 8.60 8.36 2jzpA15 GLU 46 HA -0.09 0.10 0.49 -0.75 4.29 4.03 2jzpA15 GLU 46 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 2jzpA15 GLU 46 HB3 -0.21 0.04 0.12 -0.04 1.99 1.91 2jzpA15 GLU 46 HG2 -0.12 0.03 0.08 -0.04 2.34 2.29 2jzpA15 GLU 46 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.35 2jzpA15 TRP 47 H -0.66 0.27 0.26 -0.55 7.97 7.29 2jzpA15 TRP 47 HA -0.21 0.10 0.85 -0.75 4.62 4.60 2jzpA15 TRP 47 HB2 -0.68 0.04 -0.02 -0.04 3.23 2.53 2jzpA15 TRP 47 HB3 -1.21 0.03 -0.17 -0.04 3.23 1.84 2jzpA15 TRP 47 HD1 0.10 0.15 -0.14 -0.04 7.22 7.29 2jzpA15 TRP 47 HE1 0.08 0.07 -0.26 -0.04 10.20 10.05 2jzpA15 TRP 47 HE3 -0.16 0.16 -0.47 -0.04 7.59 7.08 2jzpA15 TRP 47 HZ2 0.01 0.08 -0.06 -0.04 7.44 7.43 2jzpA15 TRP 47 HZ3 -0.12 -0.05 -0.18 -0.04 7.13 6.74 2jzpA15 TRP 47 HH2 -0.23 -0.04 -0.03 -0.04 7.19 6.85 2jzpA15 THR 48 H 0.10 0.52 0.33 -0.55 8.28 8.68 2jzpA15 THR 48 HA -0.04 0.15 0.80 -0.75 4.39 4.55 2jzpA15 THR 48 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 2jzpA15 THR 48 HG23 -0.06 0.00 -0.12 -0.04 1.22 1.00 2jzpA15 VAL 49 H 0.07 0.26 0.18 -0.55 8.24 8.20 2jzpA15 VAL 49 HA 0.11 0.29 0.94 -0.75 4.13 4.71 2jzpA15 VAL 49 HB 0.38 0.04 -0.17 -0.04 2.12 2.32 2jzpA15 VAL 49 HG13 0.18 -0.01 -0.03 -0.04 0.97 1.07 2jzpA15 VAL 49 HG23 0.17 0.00 -0.12 -0.04 0.95 0.96 2jzpA15 ASP 50 H 0.05 0.71 0.34 -0.55 8.40 8.95 2jzpA15 ASP 50 HA 0.03 0.10 0.88 -0.75 4.63 4.88 2jzpA15 ASP 50 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 2jzpA15 ASP 50 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.63 2jzpA15 VAL 51 H 0.03 0.20 0.12 -0.55 8.24 8.04 2jzpA15 VAL 51 HA 0.03 0.18 0.92 -0.75 4.13 4.51 2jzpA15 VAL 51 HB 0.03 0.00 0.15 -0.04 2.12 2.26 2jzpA15 VAL 51 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 2jzpA15 VAL 51 HG23 0.06 0.03 -0.12 -0.04 0.95 0.89 2jzpA15 ALA 52 H 0.02 0.46 0.27 -0.55 8.40 8.60 2jzpA15 ALA 52 HA 0.02 0.11 0.57 -0.75 4.34 4.29 2jzpA15 ALA 52 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 2jzpA15 ASP 53 H 0.03 0.23 0.15 -0.55 8.40 8.26 2jzpA15 ASP 53 HA 0.06 0.10 0.31 -0.75 4.63 4.35 2jzpA15 ASP 53 HB2 0.08 0.05 -0.19 -0.04 2.71 2.61 2jzpA15 ASP 53 HB3 0.15 0.03 0.18 -0.04 2.70 3.03 2jzpA15 GLN 54 H 0.00 0.06 -0.36 -0.55 8.47 7.62 2jzpA15 GLN 54 HA -0.04 0.04 0.21 -0.75 4.36 3.81 2jzpA15 GLN 54 HB2 -0.15 0.14 0.10 -0.04 2.15 2.20 2jzpA15 GLN 54 HB3 -0.15 0.02 0.16 -0.04 2.02 2.01 2jzpA15 GLN 54 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.34 2jzpA15 GLN 54 HG3 0.02 -0.08 -0.26 -0.04 2.39 2.04 2jzpA15 GLN 54 HE21 0.11 0.02 -0.08 -0.04 6.97 6.98 2jzpA15 GLN 54 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 2jzpA15 GLY 55 H -0.02 0.37 -0.33 -0.55 8.43 7.90 2jzpA15 GLY 55 HA2 -0.00 0.01 0.26 -0.51 4.01 3.76 2jzpA15 GLY 55 HA3 0.14 0.12 0.53 -0.51 4.01 4.29 2jzpA15 TYR 56 H -0.13 0.41 -0.31 -0.55 8.29 7.70 2jzpA15 TYR 56 HA 0.12 0.07 0.55 -0.75 4.56 4.55 2jzpA15 TYR 56 HB2 0.05 0.04 0.13 -0.04 3.06 3.23 2jzpA15 TYR 56 HB3 0.05 0.01 0.19 -0.04 2.98 3.20 2jzpA15 TYR 56 HD2 0.09 0.03 -0.01 -0.04 7.15 7.22 2jzpA15 TYR 56 HE2 0.00 -0.07 -0.03 -0.04 6.85 6.72 2jzpA15 THR 57 H 0.07 0.17 -0.30 -0.55 8.28 7.67 2jzpA15 THR 57 HA 0.05 0.27 0.90 -0.75 4.39 4.85 2jzpA15 THR 57 HB 0.04 -0.11 -0.05 -0.04 4.32 4.17 2jzpA15 THR 57 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2jzpA15 LEU 58 H 0.01 0.80 0.31 -0.55 8.37 8.94 2jzpA15 LEU 58 HA -0.00 0.17 0.91 -0.75 4.35 4.67 2jzpA15 LEU 58 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.68 2jzpA15 LEU 58 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 2jzpA15 LEU 58 HG -0.06 0.05 -0.25 -0.04 1.64 1.34 2jzpA15 LEU 58 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.55 2jzpA15 LEU 58 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 2jzpA15 ASN 59 H 0.01 0.34 0.16 -0.55 8.53 8.49 2jzpA15 ASN 59 HA -0.02 0.15 0.81 -0.75 4.76 4.93 2jzpA15 ASN 59 HB2 0.01 0.01 0.17 -0.04 2.88 3.02 2jzpA15 ASN 59 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 2jzpA15 ASN 59 HD21 0.01 0.02 -0.20 -0.04 7.03 6.83 2jzpA15 ASN 59 HD22 0.01 -0.02 -0.19 -0.04 7.74 7.50 2jzpA15 ILE 60 H -0.06 0.70 0.26 -0.55 8.25 8.60 2jzpA15 ILE 60 HA -0.01 0.27 1.02 -0.75 4.18 4.71 2jzpA15 ILE 60 HB -0.17 0.05 0.21 -0.04 1.89 1.94 2jzpA15 ILE 60 HG12 -0.17 0.06 -0.04 -0.04 1.49 1.30 2jzpA15 ILE 60 HG13 -0.09 -0.14 -0.14 -0.04 1.21 0.79 2jzpA15 ILE 60 HG23 -0.50 0.01 -0.13 -0.04 0.93 0.27 2jzpA15 ILE 60 HD13 -0.34 -0.01 -0.12 -0.04 0.88 0.37 2jzpA15 GLN 61 H -0.02 0.41 0.19 -0.55 8.47 8.51 2jzpA15 GLN 61 HA 0.04 0.24 0.92 -0.75 4.36 4.80 2jzpA15 GLN 61 HB2 0.02 -0.02 -0.24 -0.04 2.15 1.86 2jzpA15 GLN 61 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2jzpA15 GLN 61 HG2 0.06 0.04 0.04 -0.04 2.40 2.50 2jzpA15 GLN 61 HG3 0.04 -0.04 -0.07 -0.04 2.39 2.28 2jzpA15 GLN 61 HE21 0.10 -0.05 -0.11 -0.04 6.97 6.87 2jzpA15 GLN 61 HE22 0.10 0.12 -0.09 -0.04 7.69 7.78 2jzpA15 PHE 62 H 0.31 0.54 0.25 -0.55 8.34 8.89 2jzpA15 PHE 62 HA 0.25 0.12 0.84 -0.75 4.62 5.08 2jzpA15 PHE 62 HB2 0.21 -0.14 0.25 -0.04 3.15 3.42 2jzpA15 PHE 62 HB3 0.21 0.06 0.02 -0.04 3.06 3.31 2jzpA15 PHE 62 HD2 0.14 0.22 -0.24 -0.04 7.28 7.36 2jzpA15 PHE 62 HE2 0.03 0.01 -0.25 -0.04 7.38 7.13 2jzpA15 PHE 62 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.13 2jzpA15 ALA 63 H 0.18 0.71 0.25 -0.55 8.40 9.00 2jzpA15 ALA 63 HA 0.08 0.02 0.31 -0.75 4.34 4.00 2jzpA15 ALA 63 HB3 0.05 -0.03 -0.02 -0.04 1.41 1.37 2jzpA15 GLY 64 H 0.25 0.10 -0.37 -0.55 8.43 7.86 2jzpA15 GLY 64 HA2 0.14 0.07 0.19 -0.51 4.01 3.90 2jzpA15 GLY 64 HA3 0.10 0.10 0.33 -0.51 4.01 4.03