============================================================================= 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 5.566 0.906 -6.246 -99.200 -91.000 PHE 22 1.000 -8.072 -0.380 -4.709 -99.200 -91.000 PHE 26 1.000 -14.866 1.259 6.049 -99.200 -91.000 TYR 34 0.840 -6.435 -4.849 3.829 -99.200 -91.000 TYR 36 0.840 -3.026 -1.541 -6.865 -99.200 -91.000 TRP 47 1.040 1.727 -5.920 1.016 -99.200 -91.000 TRP6 47 1.020 -0.150 -6.243 2.478 -99.200 -91.000 TYR 56 0.840 -14.647 7.328 3.935 -99.200 -91.000 PHE 62 1.000 4.787 -2.582 -2.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA4 MET 1 HA 0.01 -0.05 0.10 -0.75 4.52 3.82 2jzpA4 MET 1 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 2jzpA4 MET 1 HB3 0.01 -0.00 0.06 -0.04 2.03 2.05 2jzpA4 MET 1 HG2 0.01 -0.00 0.07 -0.04 2.63 2.67 2jzpA4 MET 1 HG3 0.01 0.01 0.05 -0.04 2.56 2.58 2jzpA4 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2jzpA4 GLU 2 H 0.01 0.18 -0.02 -0.55 8.60 8.23 2jzpA4 GLU 2 HA 0.02 0.18 0.89 -0.75 4.29 4.62 2jzpA4 GLU 2 HB2 0.02 -0.06 0.18 -0.04 2.09 2.19 2jzpA4 GLU 2 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 2jzpA4 GLU 2 HG2 0.02 0.08 -0.05 -0.04 2.34 2.34 2jzpA4 GLU 2 HG3 0.01 0.05 -0.30 -0.04 2.34 2.06 2jzpA4 GLU 3 H 0.02 0.31 0.08 -0.55 8.60 8.47 2jzpA4 GLU 3 HA 0.01 0.16 0.64 -0.75 4.29 4.34 2jzpA4 GLU 3 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 2jzpA4 GLU 3 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.05 2jzpA4 GLU 3 HG2 0.00 -0.07 -0.25 -0.04 2.34 1.99 2jzpA4 GLU 3 HG3 0.01 -0.09 -0.54 -0.04 2.34 1.68 2jzpA4 VAL 4 H -0.05 0.58 0.36 -0.55 8.24 8.58 2jzpA4 VAL 4 HA -0.09 0.13 0.50 -0.75 4.13 3.92 2jzpA4 VAL 4 HB -0.64 0.00 0.09 -0.04 2.12 1.53 2jzpA4 VAL 4 HG13 0.07 0.00 -0.18 -0.04 0.97 0.82 2jzpA4 VAL 4 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.45 2jzpA4 THR 5 H -0.31 0.21 0.10 -0.55 8.28 7.73 2jzpA4 THR 5 HA -0.13 0.36 1.02 -0.75 4.39 4.89 2jzpA4 THR 5 HB -0.09 -0.03 0.13 -0.04 4.32 4.29 2jzpA4 THR 5 HG23 -0.10 0.02 -0.21 -0.04 1.22 0.89 2jzpA4 ILE 6 H -0.15 0.31 0.10 -0.55 8.25 7.96 2jzpA4 ILE 6 HA -0.22 0.31 0.78 -0.75 4.18 4.31 2jzpA4 ILE 6 HB -0.11 -0.11 0.01 -0.04 1.89 1.64 2jzpA4 ILE 6 HG12 -0.48 0.11 -0.01 -0.04 1.49 1.08 2jzpA4 ILE 6 HG13 -0.37 -0.13 -0.15 -0.04 1.21 0.52 2jzpA4 ILE 6 HG23 -0.19 -0.00 -0.31 -0.04 0.93 0.39 2jzpA4 ILE 6 HD13 -0.56 -0.02 -0.07 -0.04 0.88 0.19 2jzpA4 LYS 7 H -0.10 0.65 0.43 -0.55 8.42 8.84 2jzpA4 LYS 7 HA -0.18 0.20 1.00 -0.75 4.32 4.58 2jzpA4 LYS 7 HB2 -0.09 0.02 0.10 -0.04 1.87 1.85 2jzpA4 LYS 7 HB3 -0.08 -0.05 0.23 -0.04 1.79 1.86 2jzpA4 LYS 7 HG2 -0.12 0.00 -0.22 -0.04 1.46 1.08 2jzpA4 LYS 7 HG3 -0.13 0.03 -0.02 -0.04 1.46 1.30 2jzpA4 LYS 7 HD2 -0.07 -0.05 -0.07 -0.04 1.69 1.46 2jzpA4 LYS 7 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.49 2jzpA4 LYS 7 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 2jzpA4 LYS 7 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2jzpA4 ALA 8 H -0.22 0.71 0.30 -0.55 8.40 8.65 2jzpA4 ALA 8 HA -0.13 0.25 1.02 -0.75 4.34 4.73 2jzpA4 ALA 8 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.28 2jzpA4 ASN 9 H -0.12 0.68 0.34 -0.55 8.53 8.88 2jzpA4 ASN 9 HA -0.12 0.09 0.87 -0.75 4.76 4.85 2jzpA4 ASN 9 HB2 -0.08 -0.07 0.28 -0.04 2.88 2.98 2jzpA4 ASN 9 HB3 -0.07 0.03 0.07 -0.04 2.79 2.78 2jzpA4 ASN 9 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.83 2jzpA4 ASN 9 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.56 2jzpA4 LEU 10 H -0.16 0.61 0.34 -0.55 8.37 8.61 2jzpA4 LEU 10 HA -0.20 0.20 0.87 -0.75 4.35 4.46 2jzpA4 LEU 10 HB2 -0.25 -0.00 0.10 -0.04 1.64 1.44 2jzpA4 LEU 10 HB3 -0.21 -0.00 -0.10 -0.04 1.64 1.29 2jzpA4 LEU 10 HG -0.21 -0.04 -0.42 -0.04 1.64 0.92 2jzpA4 LEU 10 HD13 -0.23 0.00 -0.18 -0.04 0.93 0.48 2jzpA4 LEU 10 HD23 -0.05 0.00 -0.17 -0.04 0.89 0.63 2jzpA4 ILE 11 H -0.10 0.59 0.23 -0.55 8.25 8.42 2jzpA4 ILE 11 HA -0.05 0.11 0.94 -0.75 4.18 4.43 2jzpA4 ILE 11 HB 0.02 -0.02 0.24 -0.04 1.89 2.09 2jzpA4 ILE 11 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 2jzpA4 ILE 11 HG13 -0.03 -0.02 -0.07 -0.04 1.21 1.05 2jzpA4 ILE 11 HG23 0.06 0.02 -0.01 -0.04 0.93 0.96 2jzpA4 ILE 11 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.70 2jzpA4 PHE 12 H 0.15 0.64 0.25 -0.55 8.34 8.84 2jzpA4 PHE 12 HA 0.31 0.10 0.71 -0.75 4.62 4.99 2jzpA4 PHE 12 HB2 0.05 -0.02 -0.09 -0.04 3.15 3.06 2jzpA4 PHE 12 HB3 -0.00 -0.13 -0.01 -0.04 3.06 2.88 2jzpA4 PHE 12 HD2 -0.16 -0.04 -0.18 -0.04 7.28 6.86 2jzpA4 PHE 12 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.20 2jzpA4 PHE 12 HZ 0.08 0.01 -0.11 -0.04 7.32 7.26 2jzpA4 ALA 13 H 0.27 0.18 0.12 -0.55 8.40 8.43 2jzpA4 ALA 13 HA 0.15 0.17 0.35 -0.75 4.34 4.26 2jzpA4 ALA 13 HB3 0.12 0.04 -0.09 -0.04 1.41 1.43 2jzpA4 ASN 14 H 0.10 0.01 -0.30 -0.55 8.53 7.79 2jzpA4 ASN 14 HA 0.02 0.13 0.39 -0.75 4.76 4.54 2jzpA4 ASN 14 HB2 -0.07 -0.00 0.06 -0.04 2.88 2.82 2jzpA4 ASN 14 HB3 -0.01 -0.06 -0.06 -0.04 2.79 2.62 2jzpA4 ASN 14 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2jzpA4 ASN 14 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 2jzpA4 GLY 15 H 0.10 0.27 -0.81 -0.55 8.43 7.44 2jzpA4 GLY 15 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 2jzpA4 GLY 15 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 2jzpA4 SER 16 H 0.17 -0.04 -0.36 -0.55 8.46 7.68 2jzpA4 SER 16 HA 0.11 0.21 0.78 -0.75 4.49 4.84 2jzpA4 SER 16 HB2 0.25 -0.09 -0.06 -0.04 3.95 4.01 2jzpA4 SER 16 HB3 0.16 0.02 0.10 -0.04 3.93 4.16 2jzpA4 THR 17 H 0.18 0.27 0.21 -0.55 8.28 8.39 2jzpA4 THR 17 HA -0.06 0.18 0.91 -0.75 4.39 4.66 2jzpA4 THR 17 HB -0.02 0.03 -0.05 -0.04 4.32 4.24 2jzpA4 THR 17 HG23 0.01 0.01 -0.16 -0.04 1.22 1.05 2jzpA4 GLN 18 H -0.20 0.78 0.38 -0.55 8.47 8.88 2jzpA4 GLN 18 HA 0.02 0.09 0.70 -0.75 4.36 4.41 2jzpA4 GLN 18 HB2 0.18 0.03 -0.23 -0.04 2.15 2.10 2jzpA4 GLN 18 HB3 -0.23 -0.00 -0.00 -0.04 2.02 1.74 2jzpA4 GLN 18 HG2 0.13 0.01 -0.11 -0.04 2.40 2.39 2jzpA4 GLN 18 HG3 0.12 0.01 0.09 -0.04 2.39 2.58 2jzpA4 GLN 18 HE21 0.50 -0.01 -0.11 -0.04 6.97 7.32 2jzpA4 GLN 18 HE22 0.27 0.01 -0.08 -0.04 7.69 7.85 2jzpA4 THR 19 H -0.04 0.27 0.21 -0.55 8.28 8.18 2jzpA4 THR 19 HA -0.16 0.25 0.96 -0.75 4.39 4.68 2jzpA4 THR 19 HB -0.09 -0.02 0.04 -0.04 4.32 4.21 2jzpA4 THR 19 HG23 -0.12 0.01 -0.02 -0.04 1.22 1.05 2jzpA4 ALA 20 H -0.30 0.61 0.36 -0.55 8.40 8.53 2jzpA4 ALA 20 HA -0.36 0.16 0.80 -0.75 4.34 4.19 2jzpA4 ALA 20 HB3 -0.89 0.01 0.01 -0.04 1.41 0.50 2jzpA4 GLU 21 H -0.59 0.24 0.08 -0.55 8.60 7.79 2jzpA4 GLU 21 HA -0.36 0.25 0.86 -0.75 4.29 4.29 2jzpA4 GLU 21 HB2 -0.21 -0.03 0.08 -0.04 2.09 1.89 2jzpA4 GLU 21 HB3 -0.18 0.04 -0.07 -0.04 1.99 1.74 2jzpA4 GLU 21 HG2 -0.17 0.03 -0.05 -0.04 2.34 2.12 2jzpA4 GLU 21 HG3 -0.20 -0.05 -0.50 -0.04 2.34 1.55 2jzpA4 PHE 22 H -0.26 0.63 0.24 -0.55 8.34 8.40 2jzpA4 PHE 22 HA -0.09 0.11 0.73 -0.75 4.62 4.63 2jzpA4 PHE 22 HB2 -0.17 -0.01 0.08 -0.04 3.15 3.02 2jzpA4 PHE 22 HB3 -0.10 -0.01 0.09 -0.04 3.06 2.99 2jzpA4 PHE 22 HD2 -0.14 0.08 -0.03 -0.04 7.28 7.14 2jzpA4 PHE 22 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.13 2jzpA4 PHE 22 HZ -0.72 0.03 -0.10 -0.04 7.32 6.49 2jzpA4 GLN 23 H 0.07 0.23 0.24 -0.55 8.47 8.47 2jzpA4 GLN 23 HA -0.04 0.34 1.03 -0.75 4.36 4.94 2jzpA4 GLN 23 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 2jzpA4 GLN 23 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 2jzpA4 GLN 23 HG2 -0.05 0.04 -0.07 -0.04 2.40 2.28 2jzpA4 GLN 23 HG3 -0.06 -0.02 -0.54 -0.04 2.39 1.73 2jzpA4 GLN 23 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 2jzpA4 GLN 23 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2jzpA4 GLY 24 H -0.03 0.48 0.36 -0.55 8.43 8.69 2jzpA4 GLY 24 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2jzpA4 GLY 24 HA3 -0.00 0.09 0.67 -0.51 4.01 4.26 2jzpA4 THR 25 H 0.01 0.11 0.19 -0.55 8.28 8.04 2jzpA4 THR 25 HA 0.04 0.31 0.75 -0.75 4.39 4.73 2jzpA4 THR 25 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 2jzpA4 THR 25 HG23 0.02 0.09 0.16 -0.04 1.22 1.45 2jzpA4 PHE 26 H 0.17 0.25 0.11 -0.55 8.34 8.32 2jzpA4 PHE 26 HA -0.10 0.12 0.24 -0.75 4.62 4.13 2jzpA4 PHE 26 HB2 -0.02 0.07 0.09 -0.04 3.15 3.24 2jzpA4 PHE 26 HB3 -0.01 -0.08 0.12 -0.04 3.06 3.06 2jzpA4 PHE 26 HD2 0.03 -0.04 -0.22 -0.04 7.28 7.01 2jzpA4 PHE 26 HE2 0.12 0.07 -0.03 -0.04 7.38 7.50 2jzpA4 PHE 26 HZ 0.07 0.06 0.05 -0.04 7.32 7.45 2jzpA4 GLU 27 H 0.21 0.10 -0.13 -0.55 8.60 8.23 2jzpA4 GLU 27 HA 0.16 0.13 0.42 -0.75 4.29 4.25 2jzpA4 GLU 27 HB2 0.13 0.05 0.06 -0.04 2.09 2.29 2jzpA4 GLU 27 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 2jzpA4 GLU 27 HG2 0.08 -0.00 0.02 -0.04 2.34 2.40 2jzpA4 GLU 27 HG3 0.06 0.05 -0.02 -0.04 2.34 2.39 2jzpA4 GLN 28 H 0.03 0.03 -0.30 -0.55 8.47 7.69 2jzpA4 GLN 28 HA -0.01 0.10 0.39 -0.75 4.36 4.08 2jzpA4 GLN 28 HB2 0.01 0.01 0.11 -0.04 2.15 2.23 2jzpA4 GLN 28 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 2jzpA4 GLN 28 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2jzpA4 GLN 28 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2jzpA4 GLN 28 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 2jzpA4 GLN 28 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.62 2jzpA4 ALA 29 H -0.06 0.61 -0.25 -0.55 8.40 8.15 2jzpA4 ALA 29 HA -0.13 0.02 0.24 -0.75 4.34 3.71 2jzpA4 ALA 29 HB3 -0.09 0.03 -0.18 -0.04 1.41 1.13 2jzpA4 THR 30 H -0.17 0.41 -0.34 -0.55 8.28 7.62 2jzpA4 THR 30 HA -0.45 0.03 0.39 -0.75 4.39 3.61 2jzpA4 THR 30 HB -0.08 0.07 0.16 -0.04 4.32 4.43 2jzpA4 THR 30 HG23 -0.24 -0.02 -0.08 -0.04 1.22 0.85 2jzpA4 SER 31 H -0.13 0.53 -0.23 -0.55 8.46 8.08 2jzpA4 SER 31 HA 0.06 0.01 0.34 -0.75 4.49 4.14 2jzpA4 SER 31 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 2jzpA4 SER 31 HB3 -0.05 0.15 0.14 -0.04 3.93 4.13 2jzpA4 GLU 32 H -0.30 0.37 -0.28 -0.55 8.60 7.85 2jzpA4 GLU 32 HA -0.26 0.02 0.41 -0.75 4.29 3.71 2jzpA4 GLU 32 HB2 -0.87 0.11 0.13 -0.04 2.09 1.42 2jzpA4 GLU 32 HB3 -0.76 -0.04 0.01 -0.04 1.99 1.16 2jzpA4 GLU 32 HG2 -0.13 -0.02 0.00 -0.04 2.34 2.14 2jzpA4 GLU 32 HG3 -0.16 0.11 -0.04 -0.04 2.34 2.21 2jzpA4 ALA 33 H -0.76 0.56 -0.14 -0.55 8.40 7.52 2jzpA4 ALA 33 HA -0.64 -0.00 0.35 -0.75 4.34 3.29 2jzpA4 ALA 33 HB3 -0.42 0.04 0.04 -0.04 1.41 1.02 2jzpA4 TYR 34 H -0.37 0.46 -0.27 -0.55 8.29 7.56 2jzpA4 TYR 34 HA -0.38 0.03 0.39 -0.75 4.56 3.85 2jzpA4 TYR 34 HB2 -0.04 0.13 0.08 -0.04 3.06 3.19 2jzpA4 TYR 34 HB3 0.10 -0.03 0.02 -0.04 2.98 3.02 2jzpA4 TYR 34 HD2 -0.15 -0.02 -0.12 -0.04 7.15 6.82 2jzpA4 TYR 34 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.64 2jzpA4 ALA 35 H -0.04 0.42 -0.24 -0.55 8.40 7.99 2jzpA4 ALA 35 HA 0.10 0.03 0.42 -0.75 4.34 4.14 2jzpA4 ALA 35 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2jzpA4 TYR 36 H 0.02 0.69 -0.07 -0.55 8.29 8.38 2jzpA4 TYR 36 HA 0.05 0.01 0.35 -0.75 4.56 4.21 2jzpA4 TYR 36 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 2jzpA4 TYR 36 HB3 -0.00 0.11 0.10 -0.04 2.98 3.15 2jzpA4 TYR 36 HD2 0.19 0.02 -0.24 -0.04 7.15 7.08 2jzpA4 TYR 36 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.77 2jzpA4 ALA 37 H -0.05 0.50 -0.25 -0.55 8.40 8.06 2jzpA4 ALA 37 HA -0.05 0.01 0.27 -0.75 4.34 3.82 2jzpA4 ALA 37 HB3 -1.33 0.03 0.01 -0.04 1.41 0.07 2jzpA4 ASP 38 H 0.19 0.45 -0.33 -0.55 8.40 8.17 2jzpA4 ASP 38 HA 0.60 0.00 0.47 -0.75 4.63 4.95 2jzpA4 ASP 38 HB2 0.39 0.00 0.12 -0.04 2.71 3.19 2jzpA4 ASP 38 HB3 0.21 0.12 0.17 -0.04 2.70 3.15 2jzpA4 THR 39 H 0.14 0.51 -0.21 -0.55 8.28 8.17 2jzpA4 THR 39 HA 0.07 0.01 0.28 -0.75 4.39 3.99 2jzpA4 THR 39 HB 0.02 0.14 0.16 -0.04 4.32 4.59 2jzpA4 THR 39 HG23 -0.16 0.01 -0.07 -0.04 1.22 0.96 2jzpA4 LEU 40 H 0.25 0.34 -0.74 -0.55 8.37 7.68 2jzpA4 LEU 40 HA 0.09 0.06 0.70 -0.75 4.35 4.45 2jzpA4 LEU 40 HB2 0.51 0.20 0.01 -0.04 1.64 2.32 2jzpA4 LEU 40 HB3 0.19 -0.12 0.02 -0.04 1.64 1.69 2jzpA4 LEU 40 HG 0.06 0.02 -0.30 -0.04 1.64 1.39 2jzpA4 LEU 40 HD13 0.41 -0.00 -0.13 -0.04 0.93 1.17 2jzpA4 LEU 40 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 2jzpA4 LYS 41 H 0.34 0.43 -0.19 -0.55 8.42 8.45 2jzpA4 LYS 41 HA 0.34 0.20 0.56 -0.75 4.32 4.67 2jzpA4 LYS 41 HB2 0.64 0.04 0.13 -0.04 1.87 2.63 2jzpA4 LYS 41 HB3 0.28 0.13 0.29 -0.04 1.79 2.45 2jzpA4 LYS 41 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.38 2jzpA4 LYS 41 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2jzpA4 LYS 41 HD2 0.04 0.03 0.09 -0.04 1.69 1.81 2jzpA4 LYS 41 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.50 2jzpA4 LYS 41 HE2 -0.56 -0.05 0.03 -0.04 2.99 2.37 2jzpA4 LYS 41 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2jzpA4 GLN 42 H 0.09 0.28 -0.11 -0.55 8.47 8.19 2jzpA4 GLN 42 HA 0.04 0.11 0.39 -0.75 4.36 4.15 2jzpA4 GLN 42 HB2 0.05 0.16 -0.28 -0.04 2.15 2.05 2jzpA4 GLN 42 HB3 0.02 -0.14 0.09 -0.04 2.02 1.94 2jzpA4 GLN 42 HG2 0.02 -0.00 0.02 -0.04 2.40 2.39 2jzpA4 GLN 42 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2jzpA4 GLN 42 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 2jzpA4 GLN 42 HE22 0.03 -0.03 0.06 -0.04 7.69 7.71 2jzpA4 ASP 43 H -0.01 0.24 0.12 -0.55 8.40 8.19 2jzpA4 ASP 43 HA -0.04 0.09 0.32 -0.75 4.63 4.25 2jzpA4 ASP 43 HB2 -0.05 0.00 0.13 -0.04 2.71 2.75 2jzpA4 ASP 43 HB3 -0.10 0.04 0.10 -0.04 2.70 2.70 2jzpA4 ASN 44 H -0.05 0.10 -0.17 -0.55 8.53 7.86 2jzpA4 ASN 44 HA -0.17 0.10 0.89 -0.75 4.76 4.83 2jzpA4 ASN 44 HB2 -0.63 0.22 0.01 -0.04 2.88 2.44 2jzpA4 ASN 44 HB3 -0.98 -0.14 0.10 -0.04 2.79 1.73 2jzpA4 ASN 44 HD21 -0.17 0.42 0.16 -0.04 7.03 7.39 2jzpA4 ASN 44 HD22 -0.26 -0.03 -0.03 -0.04 7.74 7.38 2jzpA4 GLY 45 H 0.07 0.00 -0.02 -0.55 8.43 7.94 2jzpA4 GLY 45 HA2 0.07 0.08 0.27 -0.51 4.01 3.92 2jzpA4 GLY 45 HA3 0.10 0.13 0.68 -0.51 4.01 4.42 2jzpA4 GLU 46 H 0.08 0.16 0.16 -0.55 8.60 8.45 2jzpA4 GLU 46 HA -0.13 0.12 0.57 -0.75 4.29 4.10 2jzpA4 GLU 46 HB2 -0.21 0.03 0.17 -0.04 2.09 2.04 2jzpA4 GLU 46 HB3 -0.08 0.01 0.13 -0.04 1.99 2.01 2jzpA4 GLU 46 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2jzpA4 GLU 46 HG3 0.04 -0.05 -0.30 -0.04 2.34 1.99 2jzpA4 TRP 47 H -0.44 0.23 0.23 -0.55 7.97 7.45 2jzpA4 TRP 47 HA -0.04 0.21 0.92 -0.75 4.62 4.95 2jzpA4 TRP 47 HB2 -0.35 0.04 0.00 -0.04 3.23 2.89 2jzpA4 TRP 47 HB3 -0.54 0.03 -0.15 -0.04 3.23 2.52 2jzpA4 TRP 47 HD1 0.23 0.11 -0.19 -0.04 7.22 7.32 2jzpA4 TRP 47 HE1 0.11 0.10 -0.61 -0.04 10.20 9.76 2jzpA4 TRP 47 HE3 -0.06 0.01 -0.60 -0.04 7.59 6.89 2jzpA4 TRP 47 HZ2 0.03 0.06 -0.04 -0.04 7.44 7.44 2jzpA4 TRP 47 HZ3 -0.11 -0.04 -0.10 -0.04 7.13 6.84 2jzpA4 TRP 47 HH2 -0.15 -0.02 -0.03 -0.04 7.19 6.95 2jzpA4 THR 48 H 0.20 0.70 0.40 -0.55 8.28 9.03 2jzpA4 THR 48 HA 0.22 0.11 0.83 -0.75 4.39 4.80 2jzpA4 THR 48 HB 0.08 0.02 0.04 -0.04 4.32 4.42 2jzpA4 THR 48 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 2jzpA4 VAL 49 H 0.17 0.23 0.22 -0.55 8.24 8.31 2jzpA4 VAL 49 HA 0.03 0.37 0.98 -0.75 4.13 4.76 2jzpA4 VAL 49 HB 0.05 0.03 -0.20 -0.04 2.12 1.96 2jzpA4 VAL 49 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.11 2jzpA4 VAL 49 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 2jzpA4 ASP 50 H 0.02 0.43 0.22 -0.55 8.40 8.52 2jzpA4 ASP 50 HA 0.05 0.12 0.84 -0.75 4.63 4.88 2jzpA4 ASP 50 HB2 0.02 0.06 -0.03 -0.04 2.71 2.72 2jzpA4 ASP 50 HB3 0.01 -0.09 0.15 -0.04 2.70 2.72 2jzpA4 VAL 51 H 0.05 0.20 0.10 -0.55 8.24 8.04 2jzpA4 VAL 51 HA 0.03 0.15 0.76 -0.75 4.13 4.31 2jzpA4 VAL 51 HB 0.07 -0.00 0.18 -0.04 2.12 2.33 2jzpA4 VAL 51 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.94 2jzpA4 VAL 51 HG23 0.12 0.02 -0.03 -0.04 0.95 1.01 2jzpA4 ALA 52 H 0.01 0.70 0.35 -0.55 8.40 8.91 2jzpA4 ALA 52 HA 0.02 0.14 0.87 -0.75 4.34 4.61 2jzpA4 ALA 52 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2jzpA4 ASP 53 H 0.01 0.21 0.17 -0.55 8.40 8.25 2jzpA4 ASP 53 HA -0.01 0.10 0.38 -0.75 4.63 4.35 2jzpA4 ASP 53 HB2 0.00 0.05 0.03 -0.04 2.71 2.76 2jzpA4 ASP 53 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 2jzpA4 GLN 54 H 0.03 0.12 -0.08 -0.55 8.47 8.00 2jzpA4 GLN 54 HA 0.08 0.05 0.22 -0.75 4.36 3.97 2jzpA4 GLN 54 HB2 -0.11 0.15 -0.00 -0.04 2.15 2.15 2jzpA4 GLN 54 HB3 0.07 0.02 0.16 -0.04 2.02 2.23 2jzpA4 GLN 54 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 2jzpA4 GLN 54 HG3 -0.06 -0.10 -0.16 -0.04 2.39 2.03 2jzpA4 GLN 54 HE21 -0.22 -0.03 -0.12 -0.04 6.97 6.57 2jzpA4 GLN 54 HE22 -0.21 0.02 -0.03 -0.04 7.69 7.43 2jzpA4 GLY 55 H 0.10 0.20 -0.89 -0.55 8.43 7.30 2jzpA4 GLY 55 HA2 0.03 -0.03 0.18 -0.51 4.01 3.68 2jzpA4 GLY 55 HA3 0.13 0.09 0.56 -0.51 4.01 4.28 2jzpA4 TYR 56 H 0.22 0.53 -0.06 -0.55 8.29 8.43 2jzpA4 TYR 56 HA -0.19 0.03 0.59 -0.75 4.56 4.24 2jzpA4 TYR 56 HB2 -0.04 0.09 0.19 -0.04 3.06 3.26 2jzpA4 TYR 56 HB3 -0.06 -0.01 0.13 -0.04 2.98 3.00 2jzpA4 TYR 56 HD2 0.01 0.01 -0.13 -0.04 7.15 6.99 2jzpA4 TYR 56 HE2 0.15 -0.00 -0.01 -0.04 6.85 6.94 2jzpA4 THR 57 H 0.03 0.42 -0.02 -0.55 8.28 8.16 2jzpA4 THR 57 HA -0.05 0.29 1.00 -0.75 4.39 4.88 2jzpA4 THR 57 HB -0.00 -0.14 -0.10 -0.04 4.32 4.03 2jzpA4 THR 57 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2jzpA4 LEU 58 H -0.09 0.82 0.29 -0.55 8.37 8.85 2jzpA4 LEU 58 HA -0.06 0.25 1.03 -0.75 4.35 4.81 2jzpA4 LEU 58 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.55 2jzpA4 LEU 58 HB3 -0.13 -0.01 -0.03 -0.04 1.64 1.42 2jzpA4 LEU 58 HG -0.18 0.04 -0.32 -0.04 1.64 1.15 2jzpA4 LEU 58 HD13 -0.39 -0.01 -0.08 -0.04 0.93 0.40 2jzpA4 LEU 58 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.73 2jzpA4 ASN 59 H -0.03 0.51 0.24 -0.55 8.53 8.71 2jzpA4 ASN 59 HA -0.07 0.14 0.97 -0.75 4.76 5.05 2jzpA4 ASN 59 HB2 -0.01 -0.06 0.19 -0.04 2.88 2.96 2jzpA4 ASN 59 HB3 -0.03 0.06 0.05 -0.04 2.79 2.84 2jzpA4 ASN 59 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 2jzpA4 ASN 59 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2jzpA4 ILE 60 H -0.12 0.73 0.37 -0.55 8.25 8.68 2jzpA4 ILE 60 HA -0.09 0.27 1.13 -0.75 4.18 4.73 2jzpA4 ILE 60 HB -0.31 -0.02 0.03 -0.04 1.89 1.55 2jzpA4 ILE 60 HG12 -0.18 -0.07 -0.29 -0.04 1.49 0.90 2jzpA4 ILE 60 HG13 -0.19 0.08 -0.20 -0.04 1.21 0.87 2jzpA4 ILE 60 HG23 -0.47 -0.01 -0.08 -0.04 0.93 0.33 2jzpA4 ILE 60 HD13 -0.33 -0.02 -0.14 -0.04 0.88 0.35 2jzpA4 GLN 61 H -0.05 0.67 0.38 -0.55 8.47 8.92 2jzpA4 GLN 61 HA -0.01 0.17 0.93 -0.75 4.36 4.70 2jzpA4 GLN 61 HB2 0.02 -0.04 -0.10 -0.04 2.15 1.99 2jzpA4 GLN 61 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.97 2jzpA4 GLN 61 HG2 0.05 -0.02 -0.06 -0.04 2.40 2.34 2jzpA4 GLN 61 HG3 0.07 0.08 0.05 -0.04 2.39 2.55 2jzpA4 GLN 61 HE21 0.05 0.04 -0.01 -0.04 6.97 7.00 2jzpA4 GLN 61 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2jzpA4 PHE 62 H 0.24 0.34 0.21 -0.55 8.34 8.58 2jzpA4 PHE 62 HA 0.24 0.24 0.97 -0.75 4.62 5.32 2jzpA4 PHE 62 HB2 0.20 -0.16 0.18 -0.04 3.15 3.33 2jzpA4 PHE 62 HB3 0.19 0.04 0.07 -0.04 3.06 3.33 2jzpA4 PHE 62 HD2 0.24 0.19 -0.19 -0.04 7.28 7.48 2jzpA4 PHE 62 HE2 0.18 0.03 -0.25 -0.04 7.38 7.30 2jzpA4 PHE 62 HZ 0.19 0.01 -0.11 -0.04 7.32 7.36 2jzpA4 ALA 63 H 0.31 0.64 0.21 -0.55 8.40 9.01 2jzpA4 ALA 63 HA 0.13 0.12 0.68 -0.75 4.34 4.51 2jzpA4 ALA 63 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 2jzpA4 GLY 64 H 0.21 0.18 0.12 -0.55 8.43 8.39 2jzpA4 GLY 64 HA2 0.06 0.11 0.22 -0.51 4.01 3.90 2jzpA4 GLY 64 HA3 0.06 0.15 0.55 -0.51 4.01 4.26