============================================================================= 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 5.188 0.607 -5.488 -99.200 -91.000 PHE 22 1.000 -8.034 -0.183 -5.497 -99.200 -91.000 PHE 26 1.000 -14.510 -0.250 6.408 -99.200 -91.000 TYR 34 0.840 -6.327 -4.414 3.473 -99.200 -91.000 TYR 36 0.840 -2.865 -1.906 -7.579 -99.200 -91.000 TRP 47 1.040 1.693 -5.815 0.620 -99.200 -91.000 TRP6 47 1.020 -0.508 -5.831 1.582 -99.200 -91.000 TYR 56 0.840 -14.926 6.511 4.432 -99.200 -91.000 PHE 62 1.000 4.326 -2.615 -1.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA7 MET 1 HA 0.01 -0.09 0.21 -0.75 4.52 3.90 2jzpA7 MET 1 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2jzpA7 MET 1 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.93 2jzpA7 MET 1 HG2 0.01 0.00 0.04 -0.04 2.63 2.64 2jzpA7 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 2jzpA7 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jzpA7 GLU 2 H 0.02 0.21 0.11 -0.55 8.60 8.39 2jzpA7 GLU 2 HA 0.02 0.11 0.62 -0.75 4.29 4.29 2jzpA7 GLU 2 HB2 0.02 0.15 -0.13 -0.04 2.09 2.08 2jzpA7 GLU 2 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 2jzpA7 GLU 2 HG2 0.03 -0.08 -0.16 -0.04 2.34 2.10 2jzpA7 GLU 2 HG3 0.03 0.05 0.10 -0.04 2.34 2.48 2jzpA7 GLU 3 H 0.04 0.35 0.19 -0.55 8.60 8.63 2jzpA7 GLU 3 HA 0.04 0.02 0.33 -0.75 4.29 3.93 2jzpA7 GLU 3 HB2 0.03 -0.09 0.14 -0.04 2.09 2.13 2jzpA7 GLU 3 HB3 0.03 0.05 -0.21 -0.04 1.99 1.81 2jzpA7 GLU 3 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.23 2jzpA7 GLU 3 HG3 0.03 0.05 -0.15 -0.04 2.34 2.23 2jzpA7 VAL 4 H 0.05 0.73 0.35 -0.55 8.24 8.82 2jzpA7 VAL 4 HA 0.15 0.15 0.73 -0.75 4.13 4.41 2jzpA7 VAL 4 HB 0.12 0.03 0.10 -0.04 2.12 2.32 2jzpA7 VAL 4 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 2jzpA7 VAL 4 HG23 0.02 -0.03 -0.20 -0.04 0.95 0.70 2jzpA7 THR 5 H 0.23 0.25 0.18 -0.55 8.28 8.39 2jzpA7 THR 5 HA 0.07 0.29 1.07 -0.75 4.39 5.06 2jzpA7 THR 5 HB 0.11 -0.01 0.11 -0.04 4.32 4.48 2jzpA7 THR 5 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 2jzpA7 ILE 6 H 0.07 0.65 0.27 -0.55 8.25 8.69 2jzpA7 ILE 6 HA 0.09 0.40 1.05 -0.75 4.18 4.97 2jzpA7 ILE 6 HB 0.02 -0.08 -0.05 -0.04 1.89 1.74 2jzpA7 ILE 6 HG12 -0.10 0.11 -0.10 -0.04 1.49 1.35 2jzpA7 ILE 6 HG13 -0.06 -0.14 -0.34 -0.04 1.21 0.64 2jzpA7 ILE 6 HG23 -0.00 -0.00 -0.33 -0.04 0.93 0.56 2jzpA7 ILE 6 HD13 -0.24 -0.00 -0.14 -0.04 0.88 0.45 2jzpA7 LYS 7 H 0.08 0.66 0.38 -0.55 8.42 8.99 2jzpA7 LYS 7 HA -0.01 0.21 1.06 -0.75 4.32 4.82 2jzpA7 LYS 7 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 2jzpA7 LYS 7 HB3 0.04 -0.05 0.19 -0.04 1.79 1.92 2jzpA7 LYS 7 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2jzpA7 LYS 7 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 2jzpA7 LYS 7 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 2jzpA7 LYS 7 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2jzpA7 LYS 7 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jzpA7 LYS 7 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2jzpA7 ALA 8 H 0.02 0.76 0.35 -0.55 8.40 8.98 2jzpA7 ALA 8 HA 0.06 0.20 1.00 -0.75 4.34 4.84 2jzpA7 ALA 8 HB3 0.16 -0.00 -0.04 -0.04 1.41 1.49 2jzpA7 ASN 9 H 0.01 0.79 0.36 -0.55 8.53 9.15 2jzpA7 ASN 9 HA -0.01 0.12 0.86 -0.75 4.76 4.98 2jzpA7 ASN 9 HB2 -0.00 0.02 0.29 -0.04 2.88 3.15 2jzpA7 ASN 9 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2jzpA7 ASN 9 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 2jzpA7 ASN 9 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.62 2jzpA7 LEU 10 H -0.05 0.71 0.36 -0.55 8.37 8.84 2jzpA7 LEU 10 HA -0.15 0.30 0.90 -0.75 4.35 4.65 2jzpA7 LEU 10 HB2 -0.16 0.01 0.13 -0.04 1.64 1.58 2jzpA7 LEU 10 HB3 -0.53 -0.01 -0.06 -0.04 1.64 1.01 2jzpA7 LEU 10 HG -0.03 -0.08 -0.44 -0.04 1.64 1.04 2jzpA7 LEU 10 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.84 2jzpA7 LEU 10 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 2jzpA7 ILE 11 H -0.13 0.67 0.28 -0.55 8.25 8.52 2jzpA7 ILE 11 HA -0.11 0.15 0.94 -0.75 4.18 4.40 2jzpA7 ILE 11 HB 0.00 -0.08 0.16 -0.04 1.89 1.93 2jzpA7 ILE 11 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 2jzpA7 ILE 11 HG13 -0.04 0.04 -0.37 -0.04 1.21 0.80 2jzpA7 ILE 11 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 2jzpA7 ILE 11 HD13 -0.03 0.03 -0.25 -0.04 0.88 0.58 2jzpA7 PHE 12 H -0.03 0.55 0.19 -0.55 8.34 8.49 2jzpA7 PHE 12 HA 0.08 0.08 0.77 -0.75 4.62 4.81 2jzpA7 PHE 12 HB2 -0.05 0.08 0.07 -0.04 3.15 3.21 2jzpA7 PHE 12 HB3 -0.13 -0.10 0.09 -0.04 3.06 2.88 2jzpA7 PHE 12 HD2 -0.55 0.03 -0.20 -0.04 7.28 6.53 2jzpA7 PHE 12 HE2 -0.47 0.03 -0.18 -0.04 7.38 6.72 2jzpA7 PHE 12 HZ -0.14 0.02 -0.12 -0.04 7.32 7.04 2jzpA7 ALA 13 H 0.22 0.18 0.17 -0.55 8.40 8.42 2jzpA7 ALA 13 HA 0.10 0.15 0.45 -0.75 4.34 4.29 2jzpA7 ALA 13 HB3 0.11 0.06 -0.00 -0.04 1.41 1.53 2jzpA7 ASN 14 H 0.11 -0.03 -0.27 -0.55 8.53 7.79 2jzpA7 ASN 14 HA 0.02 0.10 0.34 -0.75 4.76 4.46 2jzpA7 ASN 14 HB2 -0.05 0.04 0.08 -0.04 2.88 2.91 2jzpA7 ASN 14 HB3 -0.00 -0.05 -0.00 -0.04 2.79 2.69 2jzpA7 ASN 14 HD21 -0.03 0.03 0.08 -0.04 7.03 7.08 2jzpA7 ASN 14 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2jzpA7 GLY 15 H 0.10 0.34 -0.60 -0.55 8.43 7.73 2jzpA7 GLY 15 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 2jzpA7 GLY 15 HA3 0.04 0.13 0.72 -0.51 4.01 4.39 2jzpA7 SER 16 H 0.08 0.05 -0.23 -0.55 8.46 7.81 2jzpA7 SER 16 HA 0.08 0.09 0.56 -0.75 4.49 4.46 2jzpA7 SER 16 HB2 0.11 -0.07 -0.00 -0.04 3.95 3.95 2jzpA7 SER 16 HB3 0.14 0.13 0.06 -0.04 3.93 4.22 2jzpA7 THR 17 H 0.10 0.17 0.26 -0.55 8.28 8.26 2jzpA7 THR 17 HA -0.01 0.21 0.90 -0.75 4.39 4.73 2jzpA7 THR 17 HB 0.01 0.01 0.12 -0.04 4.32 4.41 2jzpA7 THR 17 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2jzpA7 GLN 18 H -0.04 0.63 0.37 -0.55 8.47 8.88 2jzpA7 GLN 18 HA 0.08 0.08 0.65 -0.75 4.36 4.42 2jzpA7 GLN 18 HB2 0.31 0.08 -0.18 -0.04 2.15 2.32 2jzpA7 GLN 18 HB3 0.11 -0.04 -0.04 -0.04 2.02 2.01 2jzpA7 GLN 18 HG2 0.17 0.05 -0.20 -0.04 2.40 2.38 2jzpA7 GLN 18 HG3 0.15 0.00 0.08 -0.04 2.39 2.58 2jzpA7 GLN 18 HE21 0.20 0.01 -0.03 -0.04 6.97 7.11 2jzpA7 GLN 18 HE22 0.20 -0.01 -0.06 -0.04 7.69 7.79 2jzpA7 THR 19 H 0.04 0.22 0.22 -0.55 8.28 8.21 2jzpA7 THR 19 HA 0.01 0.30 1.09 -0.75 4.39 5.04 2jzpA7 THR 19 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2jzpA7 THR 19 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 2jzpA7 ALA 20 H -0.02 0.51 0.36 -0.55 8.40 8.70 2jzpA7 ALA 20 HA -0.23 0.13 0.74 -0.75 4.34 4.23 2jzpA7 ALA 20 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 2jzpA7 GLU 21 H -0.55 0.27 0.12 -0.55 8.60 7.89 2jzpA7 GLU 21 HA -0.20 0.20 0.94 -0.75 4.29 4.48 2jzpA7 GLU 21 HB2 -0.19 -0.01 0.10 -0.04 2.09 1.95 2jzpA7 GLU 21 HB3 -0.11 0.03 -0.01 -0.04 1.99 1.86 2jzpA7 GLU 21 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.22 2jzpA7 GLU 21 HG3 -0.11 -0.06 -0.54 -0.04 2.34 1.59 2jzpA7 PHE 22 H -0.07 0.75 0.33 -0.55 8.34 8.80 2jzpA7 PHE 22 HA -0.05 0.14 0.89 -0.75 4.62 4.85 2jzpA7 PHE 22 HB2 -0.06 0.04 0.11 -0.04 3.15 3.20 2jzpA7 PHE 22 HB3 -0.06 0.01 0.10 -0.04 3.06 3.06 2jzpA7 PHE 22 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 2jzpA7 PHE 22 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.19 2jzpA7 PHE 22 HZ -0.42 0.03 -0.09 -0.04 7.32 6.80 2jzpA7 GLN 23 H 0.12 0.21 0.23 -0.55 8.47 8.48 2jzpA7 GLN 23 HA 0.05 0.34 1.06 -0.75 4.36 5.06 2jzpA7 GLN 23 HB2 0.03 -0.03 0.01 -0.04 2.15 2.13 2jzpA7 GLN 23 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2jzpA7 GLN 23 HG2 0.03 0.06 -0.05 -0.04 2.40 2.40 2jzpA7 GLN 23 HG3 0.01 -0.06 -0.46 -0.04 2.39 1.84 2jzpA7 GLN 23 HE21 -0.02 0.01 -0.11 -0.04 6.97 6.81 2jzpA7 GLN 23 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.58 2jzpA7 GLY 24 H 0.04 0.48 0.35 -0.55 8.43 8.75 2jzpA7 GLY 24 HA2 0.02 0.06 0.36 -0.51 4.01 3.95 2jzpA7 GLY 24 HA3 0.01 0.13 0.82 -0.51 4.01 4.46 2jzpA7 THR 25 H 0.01 0.13 0.19 -0.55 8.28 8.07 2jzpA7 THR 25 HA 0.04 0.17 0.62 -0.75 4.39 4.47 2jzpA7 THR 25 HB 0.05 0.00 0.17 -0.04 4.32 4.50 2jzpA7 THR 25 HG23 0.02 0.08 0.12 -0.04 1.22 1.40 2jzpA7 PHE 26 H 0.15 0.21 0.12 -0.55 8.34 8.26 2jzpA7 PHE 26 HA -0.13 0.14 0.28 -0.75 4.62 4.15 2jzpA7 PHE 26 HB2 -0.10 0.06 0.11 -0.04 3.15 3.19 2jzpA7 PHE 26 HB3 -0.06 -0.05 0.14 -0.04 3.06 3.05 2jzpA7 PHE 26 HD2 -0.18 -0.02 -0.04 -0.04 7.28 7.00 2jzpA7 PHE 26 HE2 -0.11 0.08 -0.02 -0.04 7.38 7.28 2jzpA7 PHE 26 HZ -0.04 0.01 0.01 -0.04 7.32 7.26 2jzpA7 GLU 27 H 0.06 0.12 -0.08 -0.55 8.60 8.14 2jzpA7 GLU 27 HA -0.27 0.11 0.35 -0.75 4.29 3.73 2jzpA7 GLU 27 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.04 2jzpA7 GLU 27 HB3 -0.06 0.06 0.01 -0.04 1.99 1.95 2jzpA7 GLU 27 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 2jzpA7 GLU 27 HG3 0.08 -0.05 0.04 -0.04 2.34 2.37 2jzpA7 GLN 28 H -0.06 0.01 -0.53 -0.55 8.47 7.35 2jzpA7 GLN 28 HA -0.08 0.08 0.38 -0.75 4.36 3.99 2jzpA7 GLN 28 HB2 -0.02 -0.16 0.12 -0.04 2.15 2.04 2jzpA7 GLN 28 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 2jzpA7 GLN 28 HG2 -0.03 0.01 0.05 -0.04 2.40 2.38 2jzpA7 GLN 28 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.41 2jzpA7 GLN 28 HE21 -0.06 -0.03 0.06 -0.04 6.97 6.90 2jzpA7 GLN 28 HE22 -0.06 0.02 0.00 -0.04 7.69 7.61 2jzpA7 ALA 29 H -0.09 0.63 -0.23 -0.55 8.40 8.15 2jzpA7 ALA 29 HA -0.07 0.03 0.24 -0.75 4.34 3.79 2jzpA7 ALA 29 HB3 -0.04 0.02 -0.21 -0.04 1.41 1.15 2jzpA7 THR 30 H -0.34 0.45 -0.37 -0.55 8.28 7.47 2jzpA7 THR 30 HA -0.59 0.04 0.35 -0.75 4.39 3.43 2jzpA7 THR 30 HB -0.45 0.04 0.14 -0.04 4.32 4.00 2jzpA7 THR 30 HG23 -0.62 -0.01 -0.14 -0.04 1.22 0.41 2jzpA7 SER 31 H -0.28 0.64 -0.11 -0.55 8.46 8.17 2jzpA7 SER 31 HA -0.15 -0.01 0.35 -0.75 4.49 3.93 2jzpA7 SER 31 HB2 -0.11 0.03 0.15 -0.04 3.95 3.97 2jzpA7 SER 31 HB3 -0.13 0.13 0.22 -0.04 3.93 4.11 2jzpA7 GLU 32 H -0.27 0.54 -0.26 -0.55 8.60 8.07 2jzpA7 GLU 32 HA -0.29 0.02 0.39 -0.75 4.29 3.66 2jzpA7 GLU 32 HB2 -0.35 0.09 0.13 -0.04 2.09 1.92 2jzpA7 GLU 32 HB3 -1.10 -0.03 -0.03 -0.04 1.99 0.80 2jzpA7 GLU 32 HG2 -0.15 -0.01 -0.01 -0.04 2.34 2.13 2jzpA7 GLU 32 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 2jzpA7 ALA 33 H -0.46 0.61 -0.10 -0.55 8.40 7.89 2jzpA7 ALA 33 HA -0.34 0.00 0.31 -0.75 4.34 3.56 2jzpA7 ALA 33 HB3 -0.08 0.03 0.00 -0.04 1.41 1.31 2jzpA7 TYR 34 H -0.22 0.60 -0.20 -0.55 8.29 7.92 2jzpA7 TYR 34 HA -0.20 0.05 0.41 -0.75 4.56 4.06 2jzpA7 TYR 34 HB2 0.03 0.08 0.07 -0.04 3.06 3.19 2jzpA7 TYR 34 HB3 0.29 -0.04 0.02 -0.04 2.98 3.21 2jzpA7 TYR 34 HD2 -0.01 -0.04 -0.18 -0.04 7.15 6.88 2jzpA7 TYR 34 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 2jzpA7 ALA 35 H -0.03 0.52 -0.19 -0.55 8.40 8.16 2jzpA7 ALA 35 HA 0.10 0.00 0.42 -0.75 4.34 4.11 2jzpA7 ALA 35 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 2jzpA7 TYR 36 H -0.04 0.71 -0.10 -0.55 8.29 8.31 2jzpA7 TYR 36 HA -0.01 0.01 0.38 -0.75 4.56 4.19 2jzpA7 TYR 36 HB2 -0.15 0.01 0.07 -0.04 3.06 2.95 2jzpA7 TYR 36 HB3 -0.10 0.11 0.05 -0.04 2.98 3.00 2jzpA7 TYR 36 HD2 0.19 -0.00 -0.04 -0.04 7.15 7.25 2jzpA7 TYR 36 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.83 2jzpA7 ALA 37 H -0.22 0.31 -0.51 -0.55 8.40 7.44 2jzpA7 ALA 37 HA -0.43 0.05 0.53 -0.75 4.34 3.74 2jzpA7 ALA 37 HB3 -1.76 0.03 0.03 -0.04 1.41 -0.34 2jzpA7 ASP 38 H 0.09 0.46 -0.18 -0.55 8.40 8.22 2jzpA7 ASP 38 HA 0.57 0.00 0.39 -0.75 4.63 4.84 2jzpA7 ASP 38 HB2 0.38 0.07 0.15 -0.04 2.71 3.28 2jzpA7 ASP 38 HB3 0.17 0.16 0.21 -0.04 2.70 3.20 2jzpA7 THR 39 H 0.07 0.43 -0.24 -0.55 8.28 7.99 2jzpA7 THR 39 HA 0.08 0.04 0.35 -0.75 4.39 4.10 2jzpA7 THR 39 HB 0.08 0.00 0.08 -0.04 4.32 4.44 2jzpA7 THR 39 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 2jzpA7 LEU 40 H 0.09 0.39 -0.69 -0.55 8.37 7.61 2jzpA7 LEU 40 HA -0.02 0.08 0.77 -0.75 4.35 4.42 2jzpA7 LEU 40 HB2 0.12 0.18 0.02 -0.04 1.64 1.92 2jzpA7 LEU 40 HB3 -0.16 -0.10 0.06 -0.04 1.64 1.40 2jzpA7 LEU 40 HG -0.21 0.06 -0.21 -0.04 1.64 1.24 2jzpA7 LEU 40 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.62 2jzpA7 LEU 40 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 2jzpA7 LYS 41 H 0.27 0.35 -0.11 -0.55 8.42 8.37 2jzpA7 LYS 41 HA 0.54 0.28 0.40 -0.75 4.32 4.78 2jzpA7 LYS 41 HB2 0.58 0.05 0.17 -0.04 1.87 2.63 2jzpA7 LYS 41 HB3 0.22 0.06 0.13 -0.04 1.79 2.16 2jzpA7 LYS 41 HG2 0.12 -0.07 -0.17 -0.04 1.46 1.30 2jzpA7 LYS 41 HG3 0.13 0.00 -0.01 -0.04 1.46 1.55 2jzpA7 LYS 41 HD2 0.08 0.03 -0.00 -0.04 1.69 1.76 2jzpA7 LYS 41 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 2jzpA7 LYS 41 HE2 -0.41 -0.05 0.02 -0.04 2.99 2.52 2jzpA7 LYS 41 HE3 0.29 0.04 0.03 -0.04 2.99 3.31 2jzpA7 GLN 42 H 0.10 0.16 -0.30 -0.55 8.47 7.88 2jzpA7 GLN 42 HA 0.06 0.09 0.41 -0.75 4.36 4.16 2jzpA7 GLN 42 HB2 0.04 0.02 0.05 -0.04 2.15 2.23 2jzpA7 GLN 42 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2jzpA7 GLN 42 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 2jzpA7 GLN 42 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 2jzpA7 GLN 42 HE21 0.01 0.01 -0.21 -0.04 6.97 6.75 2jzpA7 GLN 42 HE22 -0.00 -0.00 -0.18 -0.04 7.69 7.47 2jzpA7 ASP 43 H -0.00 0.13 -0.07 -0.55 8.40 7.91 2jzpA7 ASP 43 HA -0.02 0.09 0.45 -0.75 4.63 4.40 2jzpA7 ASP 43 HB2 -0.11 0.05 0.07 -0.04 2.71 2.68 2jzpA7 ASP 43 HB3 -0.10 -0.00 0.09 -0.04 2.70 2.65 2jzpA7 ASN 44 H 0.01 0.27 -0.30 -0.55 8.53 7.97 2jzpA7 ASN 44 HA -0.02 0.08 0.82 -0.75 4.76 4.88 2jzpA7 ASN 44 HB2 -0.31 0.23 0.01 -0.04 2.88 2.77 2jzpA7 ASN 44 HB3 -0.27 -0.17 0.10 -0.04 2.79 2.40 2jzpA7 ASN 44 HD21 -0.28 0.53 0.11 -0.04 7.03 7.35 2jzpA7 ASN 44 HD22 -0.52 -0.05 -0.04 -0.04 7.74 7.08 2jzpA7 GLY 45 H 0.16 0.36 -0.07 -0.55 8.43 8.33 2jzpA7 GLY 45 HA2 0.11 0.09 0.35 -0.51 4.01 4.06 2jzpA7 GLY 45 HA3 0.15 -0.02 0.76 -0.51 4.01 4.39 2jzpA7 GLU 46 H 0.06 0.08 0.17 -0.55 8.60 8.38 2jzpA7 GLU 46 HA -0.12 0.12 0.61 -0.75 4.29 4.15 2jzpA7 GLU 46 HB2 -0.25 0.03 0.13 -0.04 2.09 1.95 2jzpA7 GLU 46 HB3 -0.11 0.01 0.13 -0.04 1.99 1.99 2jzpA7 GLU 46 HG2 -0.03 -0.05 -0.17 -0.04 2.34 2.04 2jzpA7 GLU 46 HG3 -0.09 0.03 -0.04 -0.04 2.34 2.19 2jzpA7 TRP 47 H -0.68 0.24 0.20 -0.55 7.97 7.18 2jzpA7 TRP 47 HA -0.23 0.17 0.95 -0.75 4.62 4.76 2jzpA7 TRP 47 HB2 -0.68 0.09 -0.14 -0.04 3.23 2.46 2jzpA7 TRP 47 HB3 -1.22 0.01 -0.23 -0.04 3.23 1.75 2jzpA7 TRP 47 HD1 0.02 0.18 -0.15 -0.04 7.22 7.23 2jzpA7 TRP 47 HE1 0.03 0.07 -0.39 -0.04 10.20 9.87 2jzpA7 TRP 47 HE3 -0.28 0.19 -0.42 -0.04 7.59 7.03 2jzpA7 TRP 47 HZ2 -0.04 0.03 -0.04 -0.04 7.44 7.35 2jzpA7 TRP 47 HZ3 -0.46 -0.04 -0.13 -0.04 7.13 6.47 2jzpA7 TRP 47 HH2 -0.17 -0.05 0.01 -0.04 7.19 6.95 2jzpA7 THR 48 H 0.03 0.56 0.29 -0.55 8.28 8.61 2jzpA7 THR 48 HA -0.06 0.12 0.71 -0.75 4.39 4.41 2jzpA7 THR 48 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 2jzpA7 THR 48 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.12 2jzpA7 VAL 49 H -0.00 0.21 0.15 -0.55 8.24 8.05 2jzpA7 VAL 49 HA 0.04 0.40 0.74 -0.75 4.13 4.57 2jzpA7 VAL 49 HB 0.18 0.12 -0.14 -0.04 2.12 2.23 2jzpA7 VAL 49 HG13 -0.16 -0.02 -0.05 -0.04 0.97 0.70 2jzpA7 VAL 49 HG23 0.13 -0.00 -0.14 -0.04 0.95 0.90 2jzpA7 ASP 50 H 0.04 0.59 0.31 -0.55 8.40 8.78 2jzpA7 ASP 50 HA 0.03 0.13 0.92 -0.75 4.63 4.97 2jzpA7 ASP 50 HB2 0.02 -0.00 -0.03 -0.04 2.71 2.65 2jzpA7 ASP 50 HB3 0.03 -0.04 0.06 -0.04 2.70 2.71 2jzpA7 VAL 51 H 0.05 0.15 0.16 -0.55 8.24 8.05 2jzpA7 VAL 51 HA 0.08 0.19 0.69 -0.75 4.13 4.34 2jzpA7 VAL 51 HB 0.09 0.02 0.08 -0.04 2.12 2.27 2jzpA7 VAL 51 HG13 0.07 -0.01 0.04 -0.04 0.97 1.03 2jzpA7 VAL 51 HG23 0.12 0.01 -0.01 -0.04 0.95 1.02 2jzpA7 ALA 52 H 0.08 0.75 0.36 -0.55 8.40 9.04 2jzpA7 ALA 52 HA 0.06 0.13 0.66 -0.75 4.34 4.43 2jzpA7 ALA 52 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 2jzpA7 ASP 53 H 0.06 0.22 0.14 -0.55 8.40 8.27 2jzpA7 ASP 53 HA 0.05 0.11 0.37 -0.75 4.63 4.40 2jzpA7 ASP 53 HB2 0.06 0.05 0.01 -0.04 2.71 2.78 2jzpA7 ASP 53 HB3 0.13 -0.02 -0.01 -0.04 2.70 2.76 2jzpA7 GLN 54 H 0.08 0.11 -0.15 -0.55 8.47 7.96 2jzpA7 GLN 54 HA 0.09 0.04 0.23 -0.75 4.36 3.98 2jzpA7 GLN 54 HB2 0.12 0.13 -0.08 -0.04 2.15 2.27 2jzpA7 GLN 54 HB3 0.10 0.03 0.17 -0.04 2.02 2.28 2jzpA7 GLN 54 HG2 0.02 0.05 -0.01 -0.04 2.40 2.41 2jzpA7 GLN 54 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 2jzpA7 GLN 54 HE21 0.03 -0.01 0.01 -0.04 6.97 6.97 2jzpA7 GLN 54 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2jzpA7 GLY 55 H 0.17 0.35 -0.58 -0.55 8.43 7.82 2jzpA7 GLY 55 HA2 0.17 -0.03 0.30 -0.51 4.01 3.95 2jzpA7 GLY 55 HA3 0.23 0.12 0.74 -0.51 4.01 4.60 2jzpA7 TYR 56 H 0.40 0.54 0.04 -0.55 8.29 8.72 2jzpA7 TYR 56 HA 0.11 0.10 0.70 -0.75 4.56 4.72 2jzpA7 TYR 56 HB2 0.05 0.07 0.22 -0.04 3.06 3.36 2jzpA7 TYR 56 HB3 0.05 0.06 0.29 -0.04 2.98 3.34 2jzpA7 TYR 56 HD2 0.05 0.12 0.03 -0.04 7.15 7.31 2jzpA7 TYR 56 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 2jzpA7 THR 57 H 0.14 0.39 -0.08 -0.55 8.28 8.18 2jzpA7 THR 57 HA 0.08 0.29 0.96 -0.75 4.39 4.97 2jzpA7 THR 57 HB 0.08 -0.20 -0.31 -0.04 4.32 3.85 2jzpA7 THR 57 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 2jzpA7 LEU 58 H 0.06 0.68 0.35 -0.55 8.37 8.91 2jzpA7 LEU 58 HA 0.07 0.19 0.90 -0.75 4.35 4.76 2jzpA7 LEU 58 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 2jzpA7 LEU 58 HB3 0.10 0.02 -0.12 -0.04 1.64 1.60 2jzpA7 LEU 58 HG 0.05 -0.01 -0.46 -0.04 1.64 1.17 2jzpA7 LEU 58 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.73 2jzpA7 LEU 58 HD23 0.14 0.02 -0.10 -0.04 0.89 0.90 2jzpA7 ASN 59 H 0.04 0.65 0.28 -0.55 8.53 8.96 2jzpA7 ASN 59 HA 0.00 0.16 0.87 -0.75 4.76 5.04 2jzpA7 ASN 59 HB2 0.02 -0.11 0.21 -0.04 2.88 2.95 2jzpA7 ASN 59 HB3 0.00 0.04 -0.01 -0.04 2.79 2.78 2jzpA7 ASN 59 HD21 0.04 0.36 -0.19 -0.04 7.03 7.20 2jzpA7 ASN 59 HD22 0.03 -0.06 -0.24 -0.04 7.74 7.44 2jzpA7 ILE 60 H -0.06 0.85 0.23 -0.55 8.25 8.72 2jzpA7 ILE 60 HA -0.08 0.33 0.95 -0.75 4.18 4.64 2jzpA7 ILE 60 HB -0.22 -0.01 0.06 -0.04 1.89 1.69 2jzpA7 ILE 60 HG12 -0.09 0.07 -0.13 -0.04 1.49 1.30 2jzpA7 ILE 60 HG13 -0.05 -0.13 -0.49 -0.04 1.21 0.50 2jzpA7 ILE 60 HG23 -0.74 0.02 -0.14 -0.04 0.93 0.03 2jzpA7 ILE 60 HD13 -0.23 -0.01 -0.18 -0.04 0.88 0.42 2jzpA7 GLN 61 H -0.05 0.25 0.03 -0.55 8.47 8.15 2jzpA7 GLN 61 HA -0.00 0.20 0.90 -0.75 4.36 4.70 2jzpA7 GLN 61 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.04 2jzpA7 GLN 61 HB3 0.00 -0.09 0.06 -0.04 2.02 1.95 2jzpA7 GLN 61 HG2 0.03 -0.06 -0.08 -0.04 2.40 2.24 2jzpA7 GLN 61 HG3 0.05 0.06 -0.34 -0.04 2.39 2.12 2jzpA7 GLN 61 HE21 0.12 0.54 -0.01 -0.04 6.97 7.58 2jzpA7 GLN 61 HE22 0.09 -0.06 -0.21 -0.04 7.69 7.46 2jzpA7 PHE 62 H 0.27 0.66 0.31 -0.55 8.34 9.02 2jzpA7 PHE 62 HA 0.20 0.16 0.83 -0.75 4.62 5.05 2jzpA7 PHE 62 HB2 0.15 -0.17 0.27 -0.04 3.15 3.36 2jzpA7 PHE 62 HB3 0.17 0.12 0.03 -0.04 3.06 3.34 2jzpA7 PHE 62 HD2 0.03 0.18 -0.26 -0.04 7.28 7.19 2jzpA7 PHE 62 HE2 -0.15 0.00 -0.23 -0.04 7.38 6.96 2jzpA7 PHE 62 HZ -0.28 0.01 -0.07 -0.04 7.32 6.94 2jzpA7 ALA 63 H 0.18 0.76 0.27 -0.55 8.40 9.06 2jzpA7 ALA 63 HA 0.08 0.03 0.40 -0.75 4.34 4.10 2jzpA7 ALA 63 HB3 0.05 -0.03 0.05 -0.04 1.41 1.43 2jzpA7 GLY 64 H 0.21 0.19 -0.14 -0.55 8.43 8.14 2jzpA7 GLY 64 HA2 0.11 0.07 0.20 -0.51 4.01 3.88 2jzpA7 GLY 64 HA3 0.08 0.15 0.50 -0.51 4.01 4.23