============================================================================= 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 5.131 0.665 -5.678 -99.200 -91.000 PHE 22 1.000 -7.882 -0.436 -5.147 -99.200 -91.000 PHE 26 1.000 -15.134 0.755 6.422 -99.200 -91.000 TYR 34 0.840 -6.250 -4.127 3.612 -99.200 -91.000 TYR 36 0.840 -2.636 -2.461 -7.527 -99.200 -91.000 TRP 47 1.040 2.019 -5.696 0.761 -99.200 -91.000 TRP6 47 1.020 -0.126 -5.701 1.840 -99.200 -91.000 TYR 56 0.840 -14.835 6.560 4.250 -99.200 -91.000 PHE 62 1.000 4.783 -2.635 -1.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA6 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.87 2jzpA6 MET 1 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2jzpA6 MET 1 HB3 0.01 -0.03 -0.10 -0.04 2.03 1.87 2jzpA6 MET 1 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 2jzpA6 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2jzpA6 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2jzpA6 GLU 2 H 0.02 0.16 0.03 -0.55 8.60 8.26 2jzpA6 GLU 2 HA 0.02 0.13 0.80 -0.75 4.29 4.48 2jzpA6 GLU 2 HB2 0.02 0.11 -0.11 -0.04 2.09 2.06 2jzpA6 GLU 2 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 2jzpA6 GLU 2 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 2jzpA6 GLU 2 HG3 0.03 -0.06 -0.10 -0.04 2.34 2.18 2jzpA6 GLU 3 H 0.03 0.24 0.13 -0.55 8.60 8.45 2jzpA6 GLU 3 HA 0.04 0.08 0.72 -0.75 4.29 4.37 2jzpA6 GLU 3 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 2jzpA6 GLU 3 HB3 0.02 -0.04 -0.14 -0.04 1.99 1.80 2jzpA6 GLU 3 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 2jzpA6 GLU 3 HG3 0.02 0.05 -0.12 -0.04 2.34 2.25 2jzpA6 VAL 4 H 0.03 0.64 0.30 -0.55 8.24 8.67 2jzpA6 VAL 4 HA 0.12 0.18 0.82 -0.75 4.13 4.49 2jzpA6 VAL 4 HB 0.02 0.05 0.10 -0.04 2.12 2.24 2jzpA6 VAL 4 HG13 0.19 -0.00 -0.19 -0.04 0.97 0.93 2jzpA6 VAL 4 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.69 2jzpA6 THR 5 H 0.13 0.26 0.20 -0.55 8.28 8.33 2jzpA6 THR 5 HA 0.02 0.26 1.00 -0.75 4.39 4.92 2jzpA6 THR 5 HB 0.08 -0.01 0.07 -0.04 4.32 4.42 2jzpA6 THR 5 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 2jzpA6 ILE 6 H 0.02 0.75 0.26 -0.55 8.25 8.73 2jzpA6 ILE 6 HA -0.02 0.22 0.90 -0.75 4.18 4.53 2jzpA6 ILE 6 HB -0.05 -0.06 -0.03 -0.04 1.89 1.71 2jzpA6 ILE 6 HG12 -0.34 0.19 -0.07 -0.04 1.49 1.23 2jzpA6 ILE 6 HG13 -0.22 -0.13 -0.42 -0.04 1.21 0.40 2jzpA6 ILE 6 HG23 -0.15 0.00 -0.31 -0.04 0.93 0.43 2jzpA6 ILE 6 HD13 -0.50 -0.05 -0.14 -0.04 0.88 0.14 2jzpA6 LYS 7 H 0.05 0.65 0.27 -0.55 8.42 8.83 2jzpA6 LYS 7 HA 0.03 0.18 0.89 -0.75 4.32 4.67 2jzpA6 LYS 7 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 2jzpA6 LYS 7 HB3 0.04 0.04 0.36 -0.04 1.79 2.19 2jzpA6 LYS 7 HG2 0.02 -0.06 -0.27 -0.04 1.46 1.12 2jzpA6 LYS 7 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 2jzpA6 LYS 7 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2jzpA6 LYS 7 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2jzpA6 LYS 7 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 2jzpA6 LYS 7 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2jzpA6 ALA 8 H 0.07 0.72 0.35 -0.55 8.40 8.99 2jzpA6 ALA 8 HA 0.03 0.25 1.04 -0.75 4.34 4.91 2jzpA6 ALA 8 HB3 0.13 -0.01 -0.04 -0.04 1.41 1.45 2jzpA6 ASN 9 H -0.00 0.75 0.35 -0.55 8.53 9.08 2jzpA6 ASN 9 HA -0.02 0.10 0.84 -0.75 4.76 4.92 2jzpA6 ASN 9 HB2 -0.02 -0.08 0.29 -0.04 2.88 3.04 2jzpA6 ASN 9 HB3 -0.02 0.03 0.07 -0.04 2.79 2.82 2jzpA6 ASN 9 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2jzpA6 ASN 9 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 2jzpA6 LEU 10 H -0.07 0.72 0.41 -0.55 8.37 8.88 2jzpA6 LEU 10 HA -0.18 0.25 0.87 -0.75 4.35 4.53 2jzpA6 LEU 10 HB2 -0.20 0.02 0.17 -0.04 1.64 1.58 2jzpA6 LEU 10 HB3 -0.61 -0.03 -0.04 -0.04 1.64 0.92 2jzpA6 LEU 10 HG -0.04 -0.04 -0.31 -0.04 1.64 1.20 2jzpA6 LEU 10 HD13 0.21 -0.01 -0.15 -0.04 0.93 0.93 2jzpA6 LEU 10 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 2jzpA6 ILE 11 H -0.13 0.74 0.30 -0.55 8.25 8.61 2jzpA6 ILE 11 HA -0.13 0.15 0.95 -0.75 4.18 4.40 2jzpA6 ILE 11 HB -0.02 -0.04 0.19 -0.04 1.89 1.99 2jzpA6 ILE 11 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.35 2jzpA6 ILE 11 HG13 -0.06 -0.05 -0.41 -0.04 1.21 0.64 2jzpA6 ILE 11 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2jzpA6 ILE 11 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 2jzpA6 PHE 12 H -0.13 0.47 0.17 -0.55 8.34 8.29 2jzpA6 PHE 12 HA -0.07 0.07 0.60 -0.75 4.62 4.47 2jzpA6 PHE 12 HB2 -0.08 0.03 0.05 -0.04 3.15 3.11 2jzpA6 PHE 12 HB3 -0.20 -0.06 0.05 -0.04 3.06 2.81 2jzpA6 PHE 12 HD2 -0.65 0.02 -0.25 -0.04 7.28 6.36 2jzpA6 PHE 12 HE2 -0.30 0.01 -0.19 -0.04 7.38 6.86 2jzpA6 PHE 12 HZ -0.10 -0.01 -0.11 -0.04 7.32 7.06 2jzpA6 ALA 13 H 0.19 0.18 0.08 -0.55 8.40 8.30 2jzpA6 ALA 13 HA 0.11 0.17 0.29 -0.75 4.34 4.16 2jzpA6 ALA 13 HB3 0.12 0.03 -0.22 -0.04 1.41 1.30 2jzpA6 ASN 14 H 0.09 -0.02 -0.46 -0.55 8.53 7.60 2jzpA6 ASN 14 HA 0.02 0.15 0.57 -0.75 4.76 4.75 2jzpA6 ASN 14 HB2 -0.03 0.04 0.06 -0.04 2.88 2.91 2jzpA6 ASN 14 HB3 -0.00 -0.10 0.02 -0.04 2.79 2.67 2jzpA6 ASN 14 HD21 -0.01 -0.11 -0.13 -0.04 7.03 6.74 2jzpA6 ASN 14 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2jzpA6 GLY 15 H 0.09 0.33 -0.30 -0.55 8.43 8.01 2jzpA6 GLY 15 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 2jzpA6 GLY 15 HA3 0.04 0.13 0.71 -0.51 4.01 4.38 2jzpA6 SER 16 H 0.08 -0.02 -0.20 -0.55 8.46 7.78 2jzpA6 SER 16 HA 0.08 0.08 0.39 -0.75 4.49 4.28 2jzpA6 SER 16 HB2 0.14 -0.05 -0.04 -0.04 3.95 3.96 2jzpA6 SER 16 HB3 0.07 0.06 0.07 -0.04 3.93 4.08 2jzpA6 THR 17 H 0.11 0.19 0.26 -0.55 8.28 8.29 2jzpA6 THR 17 HA 0.00 0.21 0.97 -0.75 4.39 4.83 2jzpA6 THR 17 HB -0.00 0.01 0.11 -0.04 4.32 4.39 2jzpA6 THR 17 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 2jzpA6 GLN 18 H -0.06 0.70 0.40 -0.55 8.47 8.96 2jzpA6 GLN 18 HA 0.07 0.08 0.64 -0.75 4.36 4.40 2jzpA6 GLN 18 HB2 0.32 0.06 -0.13 -0.04 2.15 2.35 2jzpA6 GLN 18 HB3 0.15 -0.03 0.01 -0.04 2.02 2.11 2jzpA6 GLN 18 HG2 0.13 0.06 -0.12 -0.04 2.40 2.42 2jzpA6 GLN 18 HG3 0.12 0.01 0.10 -0.04 2.39 2.58 2jzpA6 GLN 18 HE21 0.21 0.02 -0.04 -0.04 6.97 7.12 2jzpA6 GLN 18 HE22 0.25 -0.02 -0.05 -0.04 7.69 7.84 2jzpA6 THR 19 H 0.03 0.26 0.23 -0.55 8.28 8.26 2jzpA6 THR 19 HA 0.01 0.28 1.03 -0.75 4.39 4.96 2jzpA6 THR 19 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 2jzpA6 THR 19 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 2jzpA6 ALA 20 H 0.01 0.56 0.36 -0.55 8.40 8.79 2jzpA6 ALA 20 HA -0.16 0.14 0.74 -0.75 4.34 4.31 2jzpA6 ALA 20 HB3 -0.14 0.02 0.01 -0.04 1.41 1.26 2jzpA6 GLU 21 H -0.38 0.26 0.10 -0.55 8.60 8.03 2jzpA6 GLU 21 HA -0.07 0.25 0.93 -0.75 4.29 4.65 2jzpA6 GLU 21 HB2 -0.13 -0.02 0.12 -0.04 2.09 2.01 2jzpA6 GLU 21 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.89 2jzpA6 GLU 21 HG2 -0.06 -0.03 -0.48 -0.04 2.34 1.74 2jzpA6 GLU 21 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.15 2jzpA6 PHE 22 H 0.09 0.73 0.33 -0.55 8.34 8.94 2jzpA6 PHE 22 HA -0.06 0.12 0.83 -0.75 4.62 4.75 2jzpA6 PHE 22 HB2 -0.10 0.08 0.15 -0.04 3.15 3.24 2jzpA6 PHE 22 HB3 -0.08 -0.01 0.12 -0.04 3.06 3.04 2jzpA6 PHE 22 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.20 2jzpA6 PHE 22 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.23 2jzpA6 PHE 22 HZ -0.14 0.01 -0.07 -0.04 7.32 7.08 2jzpA6 GLN 23 H 0.08 0.20 0.23 -0.55 8.47 8.44 2jzpA6 GLN 23 HA 0.02 0.31 1.04 -0.75 4.36 4.98 2jzpA6 GLN 23 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2jzpA6 GLN 23 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2jzpA6 GLN 23 HG2 0.01 0.05 -0.06 -0.04 2.40 2.35 2jzpA6 GLN 23 HG3 -0.02 -0.04 -0.53 -0.04 2.39 1.76 2jzpA6 GLN 23 HE21 -0.06 0.06 -0.09 -0.04 6.97 6.84 2jzpA6 GLN 23 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 2jzpA6 GLY 24 H 0.01 0.59 0.33 -0.55 8.43 8.81 2jzpA6 GLY 24 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2jzpA6 GLY 24 HA3 0.01 0.10 0.84 -0.51 4.01 4.45 2jzpA6 THR 25 H 0.01 0.11 0.18 -0.55 8.28 8.04 2jzpA6 THR 25 HA 0.04 0.21 0.69 -0.75 4.39 4.57 2jzpA6 THR 25 HB 0.05 0.01 0.20 -0.04 4.32 4.53 2jzpA6 THR 25 HG23 0.02 0.07 0.11 -0.04 1.22 1.38 2jzpA6 PHE 26 H 0.15 0.21 0.16 -0.55 8.34 8.31 2jzpA6 PHE 26 HA -0.16 0.16 0.30 -0.75 4.62 4.17 2jzpA6 PHE 26 HB2 -0.08 0.05 0.14 -0.04 3.15 3.23 2jzpA6 PHE 26 HB3 -0.05 -0.07 0.13 -0.04 3.06 3.02 2jzpA6 PHE 26 HD2 -0.18 -0.04 -0.06 -0.04 7.28 6.96 2jzpA6 PHE 26 HE2 -0.07 0.07 0.02 -0.04 7.38 7.35 2jzpA6 PHE 26 HZ 0.01 0.03 0.04 -0.04 7.32 7.36 2jzpA6 GLU 27 H 0.13 0.06 -0.16 -0.55 8.60 8.07 2jzpA6 GLU 27 HA -0.05 0.13 0.37 -0.75 4.29 3.99 2jzpA6 GLU 27 HB2 0.07 0.06 0.07 -0.04 2.09 2.25 2jzpA6 GLU 27 HB3 0.03 -0.07 0.07 -0.04 1.99 1.97 2jzpA6 GLU 27 HG2 -0.01 0.00 -0.26 -0.04 2.34 2.03 2jzpA6 GLU 27 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 2jzpA6 GLN 28 H -0.01 -0.00 -0.22 -0.55 8.47 7.69 2jzpA6 GLN 28 HA -0.05 0.07 0.34 -0.75 4.36 3.97 2jzpA6 GLN 28 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 2jzpA6 GLN 28 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.03 2jzpA6 GLN 28 HG2 -0.00 0.01 0.08 -0.04 2.40 2.45 2jzpA6 GLN 28 HG3 -0.02 0.08 -0.13 -0.04 2.39 2.29 2jzpA6 GLN 28 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 2jzpA6 GLN 28 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 2jzpA6 ALA 29 H -0.08 0.57 -0.30 -0.55 8.40 8.04 2jzpA6 ALA 29 HA -0.05 0.01 0.19 -0.75 4.34 3.74 2jzpA6 ALA 29 HB3 -0.08 0.02 -0.32 -0.04 1.41 0.99 2jzpA6 THR 30 H -0.28 0.36 -0.50 -0.55 8.28 7.31 2jzpA6 THR 30 HA -0.53 0.03 0.46 -0.75 4.39 3.59 2jzpA6 THR 30 HB -0.33 0.06 0.15 -0.04 4.32 4.17 2jzpA6 THR 30 HG23 -0.56 -0.03 -0.10 -0.04 1.22 0.49 2jzpA6 SER 31 H -0.23 0.70 0.02 -0.55 8.46 8.40 2jzpA6 SER 31 HA -0.14 0.01 0.36 -0.75 4.49 3.96 2jzpA6 SER 31 HB2 -0.07 0.04 0.09 -0.04 3.95 3.97 2jzpA6 SER 31 HB3 -0.08 0.05 0.09 -0.04 3.93 3.95 2jzpA6 GLU 32 H -0.25 0.60 -0.22 -0.55 8.60 8.18 2jzpA6 GLU 32 HA -0.19 0.02 0.40 -0.75 4.29 3.77 2jzpA6 GLU 32 HB2 -0.28 0.09 0.11 -0.04 2.09 1.97 2jzpA6 GLU 32 HB3 -0.33 -0.03 0.00 -0.04 1.99 1.58 2jzpA6 GLU 32 HG2 -0.07 -0.01 -0.00 -0.04 2.34 2.22 2jzpA6 GLU 32 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 2jzpA6 ALA 33 H -0.67 0.47 -0.21 -0.55 8.40 7.45 2jzpA6 ALA 33 HA -1.14 -0.00 0.33 -0.75 4.34 2.77 2jzpA6 ALA 33 HB3 -0.37 0.04 0.05 -0.04 1.41 1.09 2jzpA6 TYR 34 H -0.35 0.51 -0.20 -0.55 8.29 7.70 2jzpA6 TYR 34 HA -0.15 0.04 0.43 -0.75 4.56 4.13 2jzpA6 TYR 34 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 2jzpA6 TYR 34 HB3 0.24 -0.03 0.00 -0.04 2.98 3.16 2jzpA6 TYR 34 HD2 -0.06 -0.02 -0.14 -0.04 7.15 6.89 2jzpA6 TYR 34 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 2jzpA6 ALA 35 H -0.02 0.49 -0.23 -0.55 8.40 8.09 2jzpA6 ALA 35 HA 0.12 0.00 0.35 -0.75 4.34 4.06 2jzpA6 ALA 35 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2jzpA6 TYR 36 H 0.02 0.64 -0.12 -0.55 8.29 8.28 2jzpA6 TYR 36 HA 0.06 0.01 0.44 -0.75 4.56 4.33 2jzpA6 TYR 36 HB2 0.10 0.00 0.09 -0.04 3.06 3.21 2jzpA6 TYR 36 HB3 -0.03 0.12 0.12 -0.04 2.98 3.15 2jzpA6 TYR 36 HD2 0.20 0.01 -0.01 -0.04 7.15 7.30 2jzpA6 TYR 36 HE2 0.11 -0.00 -0.06 -0.04 6.85 6.85 2jzpA6 ALA 37 H -0.09 0.47 -0.21 -0.55 8.40 8.02 2jzpA6 ALA 37 HA -0.33 -0.01 0.32 -0.75 4.34 3.56 2jzpA6 ALA 37 HB3 -1.17 0.03 0.04 -0.04 1.41 0.27 2jzpA6 ASP 38 H 0.22 0.41 -0.47 -0.55 8.40 8.00 2jzpA6 ASP 38 HA 0.53 0.00 0.34 -0.75 4.63 4.76 2jzpA6 ASP 38 HB2 0.31 0.13 0.12 -0.04 2.71 3.22 2jzpA6 ASP 38 HB3 0.18 0.12 0.11 -0.04 2.70 3.06 2jzpA6 THR 39 H 0.12 0.41 -0.15 -0.55 8.28 8.11 2jzpA6 THR 39 HA 0.10 0.06 0.44 -0.75 4.39 4.23 2jzpA6 THR 39 HB 0.12 0.03 0.12 -0.04 4.32 4.55 2jzpA6 THR 39 HG23 0.10 0.06 -0.00 -0.04 1.22 1.34 2jzpA6 LEU 40 H 0.05 0.34 -0.23 -0.55 8.37 7.98 2jzpA6 LEU 40 HA 0.02 -0.01 0.37 -0.75 4.35 3.99 2jzpA6 LEU 40 HB2 0.19 0.18 0.07 -0.04 1.64 2.05 2jzpA6 LEU 40 HB3 0.03 -0.07 0.02 -0.04 1.64 1.58 2jzpA6 LEU 40 HG -0.32 0.16 0.03 -0.04 1.64 1.47 2jzpA6 LEU 40 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.41 2jzpA6 LEU 40 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 2jzpA6 LYS 41 H 0.36 0.36 -0.41 -0.55 8.42 8.17 2jzpA6 LYS 41 HA 0.57 0.22 0.28 -0.75 4.32 4.65 2jzpA6 LYS 41 HB2 0.59 0.07 0.11 -0.04 1.87 2.60 2jzpA6 LYS 41 HB3 0.20 0.09 0.02 -0.04 1.79 2.06 2jzpA6 LYS 41 HG2 0.09 -0.08 -0.16 -0.04 1.46 1.27 2jzpA6 LYS 41 HG3 0.14 0.03 0.05 -0.04 1.46 1.64 2jzpA6 LYS 41 HD2 -0.31 -0.09 0.01 -0.04 1.69 1.26 2jzpA6 LYS 41 HD3 -0.36 -0.00 0.00 -0.04 1.68 1.28 2jzpA6 LYS 41 HE2 0.03 0.13 -0.00 -0.04 2.99 3.10 2jzpA6 LYS 41 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2jzpA6 GLN 42 H 0.13 0.33 -0.44 -0.55 8.47 7.94 2jzpA6 GLN 42 HA 0.06 0.06 0.41 -0.75 4.36 4.13 2jzpA6 GLN 42 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 2jzpA6 GLN 42 HB3 0.05 0.03 0.16 -0.04 2.02 2.22 2jzpA6 GLN 42 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 2jzpA6 GLN 42 HG3 0.02 -0.00 -0.17 -0.04 2.39 2.20 2jzpA6 GLN 42 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 2jzpA6 GLN 42 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 2jzpA6 ASP 43 H 0.02 0.18 0.04 -0.55 8.40 8.10 2jzpA6 ASP 43 HA -0.00 0.10 0.54 -0.75 4.63 4.51 2jzpA6 ASP 43 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.71 2jzpA6 ASP 43 HB3 -0.06 0.02 0.09 -0.04 2.70 2.71 2jzpA6 ASN 44 H 0.03 0.41 -0.14 -0.55 8.53 8.28 2jzpA6 ASN 44 HA -0.07 0.05 0.61 -0.75 4.76 4.60 2jzpA6 ASN 44 HB2 -0.10 0.19 -0.09 -0.04 2.88 2.83 2jzpA6 ASN 44 HB3 -0.46 -0.15 -0.01 -0.04 2.79 2.12 2jzpA6 ASN 44 HD21 -0.12 0.55 0.17 -0.04 7.03 7.59 2jzpA6 ASN 44 HD22 -0.34 -0.07 -0.01 -0.04 7.74 7.27 2jzpA6 GLY 45 H 0.17 0.37 -0.17 -0.55 8.43 8.25 2jzpA6 GLY 45 HA2 0.12 0.10 0.32 -0.51 4.01 4.04 2jzpA6 GLY 45 HA3 0.16 -0.06 0.76 -0.51 4.01 4.36 2jzpA6 GLU 46 H 0.09 0.14 0.19 -0.55 8.60 8.47 2jzpA6 GLU 46 HA -0.07 0.08 0.54 -0.75 4.29 4.08 2jzpA6 GLU 46 HB2 -0.16 0.04 0.16 -0.04 2.09 2.09 2jzpA6 GLU 46 HB3 -0.06 0.00 0.16 -0.04 1.99 2.05 2jzpA6 GLU 46 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 2jzpA6 GLU 46 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.02 2jzpA6 TRP 47 H -0.43 0.14 0.22 -0.55 7.97 7.35 2jzpA6 TRP 47 HA -0.27 0.20 0.98 -0.75 4.62 4.78 2jzpA6 TRP 47 HB2 -0.65 0.05 0.03 -0.04 3.23 2.62 2jzpA6 TRP 47 HB3 -1.38 0.01 -0.20 -0.04 3.23 1.62 2jzpA6 TRP 47 HD1 -0.19 0.13 -0.12 -0.04 7.22 6.99 2jzpA6 TRP 47 HE1 -0.02 0.19 -0.30 -0.04 10.20 10.03 2jzpA6 TRP 47 HE3 -0.25 0.06 -0.36 -0.04 7.59 6.99 2jzpA6 TRP 47 HZ2 -0.05 0.05 -0.17 -0.04 7.44 7.23 2jzpA6 TRP 47 HZ3 -0.35 -0.05 -0.15 -0.04 7.13 6.54 2jzpA6 TRP 47 HH2 -0.18 -0.04 -0.04 -0.04 7.19 6.89 2jzpA6 THR 48 H 0.11 0.63 0.38 -0.55 8.28 8.86 2jzpA6 THR 48 HA 0.03 0.09 0.66 -0.75 4.39 4.42 2jzpA6 THR 48 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 2jzpA6 THR 48 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 2jzpA6 VAL 49 H 0.03 0.23 0.23 -0.55 8.24 8.19 2jzpA6 VAL 49 HA 0.02 0.39 1.00 -0.75 4.13 4.78 2jzpA6 VAL 49 HB 0.12 0.04 -0.18 -0.04 2.12 2.06 2jzpA6 VAL 49 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 2jzpA6 VAL 49 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 2jzpA6 ASP 50 H 0.02 0.54 0.39 -0.55 8.40 8.81 2jzpA6 ASP 50 HA 0.03 0.10 0.67 -0.75 4.63 4.68 2jzpA6 ASP 50 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 2jzpA6 ASP 50 HB3 0.02 -0.05 0.03 -0.04 2.70 2.65 2jzpA6 VAL 51 H 0.04 0.24 0.20 -0.55 8.24 8.17 2jzpA6 VAL 51 HA 0.05 0.29 1.07 -0.75 4.13 4.78 2jzpA6 VAL 51 HB 0.08 0.02 -0.05 -0.04 2.12 2.13 2jzpA6 VAL 51 HG13 0.07 -0.00 0.04 -0.04 0.97 1.03 2jzpA6 VAL 51 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 2jzpA6 ALA 52 H 0.06 0.75 0.39 -0.55 8.40 9.06 2jzpA6 ALA 52 HA 0.06 0.13 0.64 -0.75 4.34 4.42 2jzpA6 ALA 52 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 2jzpA6 ASP 53 H 0.06 0.24 0.19 -0.55 8.40 8.34 2jzpA6 ASP 53 HA 0.04 0.12 0.35 -0.75 4.63 4.39 2jzpA6 ASP 53 HB2 0.11 -0.05 -0.04 -0.04 2.71 2.69 2jzpA6 ASP 53 HB3 0.04 0.10 0.21 -0.04 2.70 3.01 2jzpA6 GLN 54 H 0.11 0.07 -0.19 -0.55 8.47 7.91 2jzpA6 GLN 54 HA 0.16 0.03 0.22 -0.75 4.36 4.02 2jzpA6 GLN 54 HB2 0.19 0.17 0.09 -0.04 2.15 2.55 2jzpA6 GLN 54 HB3 0.16 0.01 0.16 -0.04 2.02 2.31 2jzpA6 GLN 54 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.37 2jzpA6 GLN 54 HG3 0.01 -0.04 -0.31 -0.04 2.39 2.02 2jzpA6 GLN 54 HE21 -0.09 0.02 -0.05 -0.04 6.97 6.81 2jzpA6 GLN 54 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2jzpA6 GLY 55 H 0.21 0.22 -0.52 -0.55 8.43 7.80 2jzpA6 GLY 55 HA2 0.04 -0.03 0.23 -0.51 4.01 3.74 2jzpA6 GLY 55 HA3 0.15 0.14 0.71 -0.51 4.01 4.50 2jzpA6 TYR 56 H 0.29 0.16 0.12 -0.55 8.29 8.31 2jzpA6 TYR 56 HA -0.00 0.17 0.90 -0.75 4.56 4.87 2jzpA6 TYR 56 HB2 0.04 0.06 0.18 -0.04 3.06 3.30 2jzpA6 TYR 56 HB3 0.03 -0.00 0.24 -0.04 2.98 3.21 2jzpA6 TYR 56 HD2 0.10 0.02 -0.18 -0.04 7.15 7.05 2jzpA6 TYR 56 HE2 0.13 -0.01 -0.02 -0.04 6.85 6.90 2jzpA6 THR 57 H 0.11 0.32 0.17 -0.55 8.28 8.33 2jzpA6 THR 57 HA 0.05 0.28 1.00 -0.75 4.39 4.96 2jzpA6 THR 57 HB 0.06 -0.18 -0.08 -0.04 4.32 4.08 2jzpA6 THR 57 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 2jzpA6 LEU 58 H 0.02 0.83 0.38 -0.55 8.37 9.06 2jzpA6 LEU 58 HA 0.03 0.23 1.01 -0.75 4.35 4.87 2jzpA6 LEU 58 HB2 0.01 0.03 0.06 -0.04 1.64 1.69 2jzpA6 LEU 58 HB3 0.03 0.01 -0.06 -0.04 1.64 1.59 2jzpA6 LEU 58 HG -0.06 -0.04 -0.32 -0.04 1.64 1.17 2jzpA6 LEU 58 HD13 -0.17 -0.00 -0.13 -0.04 0.93 0.58 2jzpA6 LEU 58 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 2jzpA6 ASN 59 H 0.02 0.69 0.35 -0.55 8.53 9.04 2jzpA6 ASN 59 HA -0.02 0.17 0.97 -0.75 4.76 5.13 2jzpA6 ASN 59 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 2jzpA6 ASN 59 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.78 2jzpA6 ASN 59 HD21 0.02 -0.03 -0.18 -0.04 7.03 6.80 2jzpA6 ASN 59 HD22 0.02 -0.02 -0.16 -0.04 7.74 7.54 2jzpA6 ILE 60 H -0.09 0.82 0.26 -0.55 8.25 8.69 2jzpA6 ILE 60 HA -0.14 0.30 1.07 -0.75 4.18 4.66 2jzpA6 ILE 60 HB -0.27 -0.01 0.09 -0.04 1.89 1.66 2jzpA6 ILE 60 HG12 -0.22 0.04 -0.11 -0.04 1.49 1.16 2jzpA6 ILE 60 HG13 -0.11 -0.12 -0.43 -0.04 1.21 0.51 2jzpA6 ILE 60 HG23 -0.92 0.00 -0.10 -0.04 0.93 -0.12 2jzpA6 ILE 60 HD13 -0.29 -0.01 -0.17 -0.04 0.88 0.37 2jzpA6 GLN 61 H -0.07 0.41 0.17 -0.55 8.47 8.43 2jzpA6 GLN 61 HA 0.01 0.23 1.03 -0.75 4.36 4.88 2jzpA6 GLN 61 HB2 -0.00 -0.07 -0.06 -0.04 2.15 1.97 2jzpA6 GLN 61 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 2jzpA6 GLN 61 HG2 0.07 0.26 -0.03 -0.04 2.40 2.66 2jzpA6 GLN 61 HG3 0.04 0.00 0.08 -0.04 2.39 2.47 2jzpA6 GLN 61 HE21 0.05 0.17 -0.06 -0.04 6.97 7.09 2jzpA6 GLN 61 HE22 0.03 -0.06 -0.05 -0.04 7.69 7.57 2jzpA6 PHE 62 H 0.27 0.59 0.29 -0.55 8.34 8.94 2jzpA6 PHE 62 HA 0.18 0.19 0.80 -0.75 4.62 5.03 2jzpA6 PHE 62 HB2 0.10 -0.09 0.22 -0.04 3.15 3.35 2jzpA6 PHE 62 HB3 0.15 0.05 -0.04 -0.04 3.06 3.18 2jzpA6 PHE 62 HD2 0.01 0.18 -0.34 -0.04 7.28 7.10 2jzpA6 PHE 62 HE2 -0.07 0.01 -0.25 -0.04 7.38 7.02 2jzpA6 PHE 62 HZ -0.20 -0.01 -0.11 -0.04 7.32 6.95 2jzpA6 ALA 63 H 0.21 0.56 0.19 -0.55 8.40 8.82 2jzpA6 ALA 63 HA 0.09 0.13 0.68 -0.75 4.34 4.48 2jzpA6 ALA 63 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 2jzpA6 GLY 64 H 0.15 0.09 0.11 -0.55 8.43 8.23 2jzpA6 GLY 64 HA2 0.10 0.15 0.18 -0.51 4.01 3.93 2jzpA6 GLY 64 HA3 0.07 0.18 0.53 -0.51 4.01 4.28