============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 39 0.840 -1.419 -13.807 -3.210 -99.200 -91.000 TYR 51 0.840 -13.341 0.380 2.209 -99.200 -91.000 TYR 52 0.840 -14.772 -4.076 2.144 -99.200 -91.000 PHE 61 1.000 0.366 -4.688 5.383 -99.200 -91.000 TRP 63 1.040 5.849 2.353 5.820 -99.200 -91.000 TRP6 63 1.020 3.527 2.113 6.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gzuA9 MET 1 HA 0.05 -0.08 0.27 -0.75 4.52 4.02 2gzuA9 MET 1 HB2 0.05 -0.09 0.14 -0.04 2.15 2.22 2gzuA9 MET 1 HB3 0.05 0.04 -0.05 -0.04 2.03 2.03 2gzuA9 MET 1 HG2 0.03 0.05 0.05 -0.04 2.63 2.72 2gzuA9 MET 1 HG3 0.03 -0.15 0.06 -0.04 2.56 2.47 2gzuA9 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 2gzuA9 ILE 2 H 0.07 0.12 0.16 -0.55 8.25 8.05 2gzuA9 ILE 2 HA 0.16 0.25 1.16 -0.75 4.18 5.00 2gzuA9 ILE 2 HB 0.10 -0.03 0.15 -0.04 1.89 2.07 2gzuA9 ILE 2 HG12 0.06 0.02 -0.06 -0.04 1.49 1.47 2gzuA9 ILE 2 HG13 0.03 -0.02 0.00 -0.04 1.21 1.18 2gzuA9 ILE 2 HG23 0.21 -0.02 -0.15 -0.04 0.93 0.93 2gzuA9 ILE 2 HD13 0.12 0.03 -0.07 -0.04 0.88 0.92 2gzuA9 ILE 3 H 0.18 0.65 0.30 -0.55 8.25 8.83 2gzuA9 ILE 3 HA 0.08 0.15 0.99 -0.75 4.18 4.64 2gzuA9 ILE 3 HB 0.03 -0.10 0.27 -0.04 1.89 2.06 2gzuA9 ILE 3 HG12 0.03 0.01 -0.13 -0.04 1.49 1.36 2gzuA9 ILE 3 HG13 0.05 0.07 -0.23 -0.04 1.21 1.06 2gzuA9 ILE 3 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2gzuA9 ILE 3 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2gzuA9 ASN 4 H 0.08 0.22 0.18 -0.55 8.53 8.46 2gzuA9 ASN 4 HA -0.01 0.17 0.82 -0.75 4.76 4.98 2gzuA9 ASN 4 HB2 0.25 0.02 -0.01 -0.04 2.88 3.10 2gzuA9 ASN 4 HB3 0.08 0.07 0.14 -0.04 2.79 3.04 2gzuA9 ASN 4 HD21 0.07 0.11 0.03 -0.04 7.03 7.20 2gzuA9 ASN 4 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.67 2gzuA9 ASN 5 H -0.34 0.47 0.28 -0.55 8.53 8.40 2gzuA9 ASN 5 HA -0.08 0.12 0.78 -0.75 4.76 4.83 2gzuA9 ASN 5 HB2 -0.13 0.19 0.20 -0.04 2.88 3.09 2gzuA9 ASN 5 HB3 -0.08 -0.14 0.21 -0.04 2.79 2.75 2gzuA9 ASN 5 HD21 -0.11 0.57 -0.13 -0.04 7.03 7.32 2gzuA9 ASN 5 HD22 -0.05 -0.09 -0.26 -0.04 7.74 7.30 2gzuA9 LEU 6 H -0.22 0.15 0.03 -0.55 8.37 7.78 2gzuA9 LEU 6 HA -0.18 0.11 0.31 -0.75 4.35 3.84 2gzuA9 LEU 6 HB2 -0.19 0.02 0.07 -0.04 1.64 1.50 2gzuA9 LEU 6 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.54 2gzuA9 LEU 6 HG 0.03 -0.01 -0.08 -0.04 1.64 1.53 2gzuA9 LEU 6 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 2gzuA9 LEU 6 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2gzuA9 LYS 7 H -0.05 0.14 -0.15 -0.55 8.42 7.80 2gzuA9 LYS 7 HA -0.03 0.11 0.48 -0.75 4.32 4.13 2gzuA9 LYS 7 HB2 -0.02 0.04 0.01 -0.04 1.87 1.86 2gzuA9 LYS 7 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2gzuA9 LYS 7 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2gzuA9 LYS 7 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.33 2gzuA9 LYS 7 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2gzuA9 LYS 7 HD3 -0.01 0.06 0.01 -0.04 1.68 1.71 2gzuA9 LYS 7 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2gzuA9 LYS 7 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2gzuA9 LEU 8 H -0.05 0.06 -0.29 -0.55 8.37 7.54 2gzuA9 LEU 8 HA -0.03 0.05 0.44 -0.75 4.35 4.06 2gzuA9 LEU 8 HB2 -0.04 -0.04 0.12 -0.04 1.64 1.65 2gzuA9 LEU 8 HB3 -0.05 0.17 0.18 -0.04 1.64 1.89 2gzuA9 LEU 8 HG -0.03 0.02 0.02 -0.04 1.64 1.60 2gzuA9 LEU 8 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 2gzuA9 LEU 8 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2gzuA9 ILE 9 H -0.06 0.68 -0.09 -0.55 8.25 8.22 2gzuA9 ILE 9 HA -0.03 0.05 0.48 -0.75 4.18 3.93 2gzuA9 ILE 9 HB -0.07 0.04 0.08 -0.04 1.89 1.90 2gzuA9 ILE 9 HG12 -0.05 -0.05 -0.14 -0.04 1.49 1.21 2gzuA9 ILE 9 HG13 -0.03 0.00 -0.05 -0.04 1.21 1.09 2gzuA9 ILE 9 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 2gzuA9 ILE 9 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2gzuA9 ARG 10 H -0.03 0.32 -0.32 -0.55 8.46 7.87 2gzuA9 ARG 10 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 2gzuA9 ARG 10 HB2 -0.02 0.09 0.20 -0.04 1.90 2.13 2gzuA9 ARG 10 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 2gzuA9 ARG 10 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.59 2gzuA9 ARG 10 HG3 -0.02 0.14 0.02 -0.04 1.67 1.77 2gzuA9 ARG 10 HD2 -0.01 -0.09 -0.12 -0.04 3.22 2.96 2gzuA9 ARG 10 HD3 -0.02 -0.08 -0.12 -0.04 3.22 2.96 2gzuA9 GLU 11 H -0.02 0.37 -0.21 -0.55 8.60 8.19 2gzuA9 GLU 11 HA -0.01 0.08 0.74 -0.75 4.29 4.34 2gzuA9 GLU 11 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 2gzuA9 GLU 11 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 2gzuA9 GLU 11 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2gzuA9 GLU 11 HG3 -0.02 0.22 0.00 -0.04 2.34 2.50 2gzuA9 LYS 12 H -0.02 0.49 -0.01 -0.55 8.42 8.33 2gzuA9 LYS 12 HA -0.01 -0.02 0.64 -0.75 4.32 4.17 2gzuA9 LYS 12 HB2 -0.02 0.20 0.17 -0.04 1.87 2.18 2gzuA9 LYS 12 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 2gzuA9 LYS 12 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.38 2gzuA9 LYS 12 HG3 -0.02 0.29 0.07 -0.04 1.46 1.75 2gzuA9 LYS 12 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 2gzuA9 LYS 12 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 2gzuA9 LYS 12 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 2gzuA9 LYS 12 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2gzuA9 LYS 13 H -0.01 0.24 -0.38 -0.55 8.42 7.72 2gzuA9 LYS 13 HA -0.01 0.13 0.74 -0.75 4.32 4.42 2gzuA9 LYS 13 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 2gzuA9 LYS 13 HB3 -0.01 -0.15 0.16 -0.04 1.79 1.75 2gzuA9 LYS 13 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.40 2gzuA9 LYS 13 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2gzuA9 LYS 13 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 2gzuA9 LYS 13 HD3 -0.01 0.10 -0.08 -0.04 1.68 1.66 2gzuA9 LYS 13 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2gzuA9 LYS 13 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2gzuA9 LYS 14 H -0.01 0.07 -0.03 -0.55 8.42 7.90 2gzuA9 LYS 14 HA -0.01 0.30 0.25 -0.75 4.32 4.11 2gzuA9 LYS 14 HB2 -0.01 -0.12 0.18 -0.04 1.87 1.88 2gzuA9 LYS 14 HB3 -0.01 0.18 0.17 -0.04 1.79 2.10 2gzuA9 LYS 14 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.22 2gzuA9 LYS 14 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.44 2gzuA9 LYS 14 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 2gzuA9 LYS 14 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.68 2gzuA9 LYS 14 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2gzuA9 LYS 14 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 2gzuA9 ILE 15 H -0.01 0.52 0.02 -0.55 8.25 8.23 2gzuA9 ILE 15 HA -0.01 0.10 0.97 -0.75 4.18 4.48 2gzuA9 ILE 15 HB -0.01 0.05 0.08 -0.04 1.89 1.98 2gzuA9 ILE 15 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 2gzuA9 ILE 15 HG13 -0.01 -0.10 -0.15 -0.04 1.21 0.91 2gzuA9 ILE 15 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.83 2gzuA9 ILE 15 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2gzuA9 SER 16 H -0.01 0.08 0.15 -0.55 8.46 8.13 2gzuA9 SER 16 HA -0.01 0.30 0.60 -0.75 4.49 4.63 2gzuA9 SER 16 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.89 2gzuA9 SER 16 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.96 2gzuA9 GLN 17 H -0.01 0.21 0.15 -0.55 8.47 8.26 2gzuA9 GLN 17 HA -0.02 0.14 0.31 -0.75 4.36 4.04 2gzuA9 GLN 17 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 2gzuA9 GLN 17 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 2gzuA9 GLN 17 HG2 -0.01 0.01 0.10 -0.04 2.40 2.46 2gzuA9 GLN 17 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.26 2gzuA9 GLN 17 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2gzuA9 GLN 17 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 2gzuA9 SER 18 H -0.01 0.09 -0.17 -0.55 8.46 7.81 2gzuA9 SER 18 HA -0.02 0.08 0.30 -0.75 4.49 4.10 2gzuA9 SER 18 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 2gzuA9 SER 18 HB3 -0.01 0.09 0.05 -0.04 3.93 4.01 2gzuA9 GLU 19 H -0.02 0.06 -0.16 -0.55 8.60 7.94 2gzuA9 GLU 19 HA -0.03 0.11 0.40 -0.75 4.29 4.01 2gzuA9 GLU 19 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 2gzuA9 GLU 19 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 2gzuA9 GLU 19 HG2 -0.02 0.12 0.06 -0.04 2.34 2.46 2gzuA9 GLU 19 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 2gzuA9 LEU 20 H -0.03 0.36 -0.25 -0.55 8.37 7.91 2gzuA9 LEU 20 HA -0.06 0.09 0.35 -0.75 4.35 3.98 2gzuA9 LEU 20 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 2gzuA9 LEU 20 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 2gzuA9 LEU 20 HG -0.02 0.06 -0.10 -0.04 1.64 1.54 2gzuA9 LEU 20 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2gzuA9 LEU 20 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2gzuA9 ALA 21 H -0.03 0.54 -0.24 -0.55 8.40 8.12 2gzuA9 ALA 21 HA -0.03 -0.06 0.12 -0.75 4.34 3.61 2gzuA9 ALA 21 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 2gzuA9 ALA 22 H -0.04 0.42 -0.20 -0.55 8.40 8.03 2gzuA9 ALA 22 HA -0.03 0.06 0.45 -0.75 4.34 4.07 2gzuA9 ALA 22 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 2gzuA9 LEU 23 H -0.09 0.58 -0.06 -0.55 8.37 8.25 2gzuA9 LEU 23 HA -0.16 0.03 0.33 -0.75 4.35 3.79 2gzuA9 LEU 23 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.53 2gzuA9 LEU 23 HB3 -0.19 -0.00 0.13 -0.04 1.64 1.53 2gzuA9 LEU 23 HG -0.93 0.01 -0.15 -0.04 1.64 0.53 2gzuA9 LEU 23 HD13 -0.27 -0.01 0.04 -0.04 0.93 0.66 2gzuA9 LEU 23 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2gzuA9 LEU 24 H -0.11 0.67 -0.14 -0.55 8.37 8.25 2gzuA9 LEU 24 HA -0.07 0.09 0.44 -0.75 4.35 4.05 2gzuA9 LEU 24 HB2 -0.02 -0.03 -0.05 -0.04 1.64 1.50 2gzuA9 LEU 24 HB3 0.04 -0.08 0.05 -0.04 1.64 1.61 2gzuA9 LEU 24 HG -0.06 0.16 0.04 -0.04 1.64 1.75 2gzuA9 LEU 24 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 2gzuA9 LEU 24 HD23 0.12 -0.02 -0.25 -0.04 0.89 0.69 2gzuA9 GLU 25 H -0.06 0.26 -0.70 -0.55 8.60 7.56 2gzuA9 GLU 25 HA -0.02 0.07 0.31 -0.75 4.29 3.90 2gzuA9 GLU 25 HB2 0.01 0.15 0.07 -0.04 2.09 2.28 2gzuA9 GLU 25 HB3 0.00 -0.10 0.20 -0.04 1.99 2.06 2gzuA9 GLU 25 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 2gzuA9 GLU 25 HG3 -0.02 0.12 -0.29 -0.04 2.34 2.11 2gzuA9 VAL 26 H -0.02 0.52 -0.03 -0.55 8.24 8.16 2gzuA9 VAL 26 HA 0.00 0.20 0.86 -0.75 4.13 4.45 2gzuA9 VAL 26 HB -0.02 -0.19 0.14 -0.04 2.12 2.01 2gzuA9 VAL 26 HG13 0.01 0.08 -0.18 -0.04 0.97 0.84 2gzuA9 VAL 26 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 2gzuA9 SER 27 H -0.01 0.13 0.16 -0.55 8.46 8.20 2gzuA9 SER 27 HA -0.00 0.25 0.85 -0.75 4.49 4.83 2gzuA9 SER 27 HB2 0.02 -0.04 0.14 -0.04 3.95 4.03 2gzuA9 SER 27 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 2gzuA9 ARG 28 H -0.01 0.27 0.15 -0.55 8.46 8.32 2gzuA9 ARG 28 HA -0.03 0.11 0.38 -0.75 4.34 4.05 2gzuA9 ARG 28 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 2gzuA9 ARG 28 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.76 2gzuA9 ARG 28 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.62 2gzuA9 ARG 28 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 2gzuA9 ARG 28 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.07 2gzuA9 ARG 28 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 2gzuA9 GLN 29 H 0.00 0.12 -0.20 -0.55 8.47 7.84 2gzuA9 GLN 29 HA 0.01 0.10 0.37 -0.75 4.36 4.08 2gzuA9 GLN 29 HB2 0.04 0.03 0.06 -0.04 2.15 2.24 2gzuA9 GLN 29 HB3 0.06 -0.00 0.02 -0.04 2.02 2.06 2gzuA9 GLN 29 HG2 0.09 -0.00 0.03 -0.04 2.40 2.47 2gzuA9 GLN 29 HG3 0.07 0.05 -0.01 -0.04 2.39 2.46 2gzuA9 GLN 29 HE21 0.17 0.01 -0.05 -0.04 6.97 7.06 2gzuA9 GLN 29 HE22 0.31 0.06 -0.07 -0.04 7.69 7.95 2gzuA9 THR 30 H -0.07 0.21 -0.48 -0.55 8.28 7.38 2gzuA9 THR 30 HA -0.95 0.13 0.42 -0.75 4.39 3.24 2gzuA9 THR 30 HB -0.16 0.20 0.17 -0.04 4.32 4.49 2gzuA9 THR 30 HG23 -0.46 0.01 -0.08 -0.04 1.22 0.65 2gzuA9 ILE 31 H -0.11 0.32 -0.06 -0.55 8.25 7.84 2gzuA9 ILE 31 HA -0.09 0.09 0.31 -0.75 4.18 3.73 2gzuA9 ILE 31 HB -0.05 0.05 -0.00 -0.04 1.89 1.85 2gzuA9 ILE 31 HG12 -0.02 0.00 -0.04 -0.04 1.49 1.39 2gzuA9 ILE 31 HG13 -0.02 -0.03 -0.21 -0.04 1.21 0.91 2gzuA9 ILE 31 HG23 -0.04 0.05 0.10 -0.04 0.93 1.01 2gzuA9 ILE 31 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2gzuA9 ASN 32 H -0.05 0.67 -0.06 -0.55 8.53 8.55 2gzuA9 ASN 32 HA -0.01 0.04 0.44 -0.75 4.76 4.47 2gzuA9 ASN 32 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.87 2gzuA9 ASN 32 HB3 -0.00 0.04 0.06 -0.04 2.79 2.85 2gzuA9 ASN 32 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 2gzuA9 ASN 32 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 2gzuA9 GLY 33 H -0.05 0.33 -0.47 -0.55 8.43 7.69 2gzuA9 GLY 33 HA2 0.08 0.03 0.37 -0.51 4.01 3.97 2gzuA9 GLY 33 HA3 0.09 0.18 0.30 -0.51 4.01 4.08 2gzuA9 ILE 34 H -0.08 0.49 -0.30 -0.55 8.25 7.80 2gzuA9 ILE 34 HA 0.08 0.01 0.53 -0.75 4.18 4.04 2gzuA9 ILE 34 HB -0.01 0.12 0.09 -0.04 1.89 2.04 2gzuA9 ILE 34 HG12 -0.22 0.38 -0.00 -0.04 1.49 1.61 2gzuA9 ILE 34 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.97 2gzuA9 ILE 34 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 2gzuA9 ILE 34 HD13 0.10 -0.04 -0.16 -0.04 0.88 0.75 2gzuA9 GLU 35 H 0.00 0.50 -0.13 -0.55 8.60 8.43 2gzuA9 GLU 35 HA 0.01 -0.08 0.35 -0.75 4.29 3.81 2gzuA9 GLU 35 HB2 0.01 0.19 0.15 -0.04 2.09 2.40 2gzuA9 GLU 35 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 2gzuA9 GLU 35 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 2gzuA9 GLU 35 HG3 -0.01 0.24 0.07 -0.04 2.34 2.60 2gzuA9 LYS 36 H 0.03 0.29 -0.41 -0.55 8.42 7.78 2gzuA9 LYS 36 HA 0.03 0.22 0.83 -0.75 4.32 4.65 2gzuA9 LYS 36 HB2 0.04 0.01 0.06 -0.04 1.87 1.93 2gzuA9 LYS 36 HB3 0.03 0.01 0.16 -0.04 1.79 1.95 2gzuA9 LYS 36 HG2 0.02 -0.04 -0.13 -0.04 1.46 1.27 2gzuA9 LYS 36 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 2gzuA9 LYS 36 HD2 0.02 0.13 -0.07 -0.04 1.69 1.72 2gzuA9 LYS 36 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2gzuA9 LYS 36 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2gzuA9 LYS 36 HE3 0.02 0.02 0.07 -0.04 2.99 3.06 2gzuA9 ASN 37 H 0.06 0.21 -0.65 -0.55 8.53 7.61 2gzuA9 ASN 37 HA 0.11 -0.04 0.31 -0.75 4.76 4.38 2gzuA9 ASN 37 HB2 0.10 -0.07 0.19 -0.04 2.88 3.05 2gzuA9 ASN 37 HB3 0.10 0.04 0.05 -0.04 2.79 2.93 2gzuA9 ASN 37 HD21 0.08 -0.04 0.09 -0.04 7.03 7.11 2gzuA9 ASN 37 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 2gzuA9 LYS 38 H 0.10 0.46 -0.12 -0.55 8.42 8.29 2gzuA9 LYS 38 HA 0.05 0.16 0.37 -0.75 4.32 4.16 2gzuA9 LYS 38 HB2 0.05 0.11 -0.01 -0.04 1.87 1.98 2gzuA9 LYS 38 HB3 0.08 -0.07 0.03 -0.04 1.79 1.80 2gzuA9 LYS 38 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.40 2gzuA9 LYS 38 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 2gzuA9 LYS 38 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2gzuA9 LYS 38 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 2gzuA9 LYS 38 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 2gzuA9 LYS 38 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 2gzuA9 TYR 39 H 0.20 0.27 -0.07 -0.55 8.29 8.14 2gzuA9 TYR 39 HA 0.02 0.09 0.43 -0.75 4.56 4.35 2gzuA9 TYR 39 HB2 0.03 -0.13 -0.04 -0.04 3.06 2.88 2gzuA9 TYR 39 HB3 0.03 0.02 -0.33 -0.04 2.98 2.66 2gzuA9 TYR 39 HD2 0.02 0.09 -0.08 -0.04 7.15 7.13 2gzuA9 TYR 39 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.72 2gzuA9 ASN 40 H 0.12 0.06 -0.82 -0.55 8.53 7.35 2gzuA9 ASN 40 HA 0.08 0.16 0.25 -0.75 4.76 4.49 2gzuA9 ASN 40 HB2 0.01 0.04 -0.09 -0.04 2.88 2.80 2gzuA9 ASN 40 HB3 -0.01 0.13 0.25 -0.04 2.79 3.12 2gzuA9 ASN 40 HD21 0.02 0.04 0.02 -0.04 7.03 7.08 2gzuA9 ASN 40 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2gzuA9 PRO 41 HA 0.13 0.01 0.25 -0.51 4.44 4.32 2gzuA9 PRO 41 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 2gzuA9 PRO 41 HB3 0.14 0.00 0.02 -0.04 2.02 2.14 2gzuA9 PRO 41 HG2 0.11 0.06 0.06 -0.04 2.03 2.23 2gzuA9 PRO 41 HG3 0.17 0.03 0.07 -0.04 2.03 2.26 2gzuA9 PRO 41 HD2 0.05 0.14 0.11 -0.04 3.68 3.93 2gzuA9 PRO 41 HD3 0.09 0.18 0.18 -0.04 3.65 4.06 2gzuA9 SER 42 H 0.15 0.38 0.31 -0.55 8.46 8.75 2gzuA9 SER 42 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2gzuA9 SER 42 HB2 0.14 -0.09 0.18 -0.04 3.95 4.14 2gzuA9 SER 42 HB3 0.06 -0.08 0.09 -0.04 3.93 3.96 2gzuA9 LEU 43 H -0.05 0.20 0.13 -0.55 8.37 8.11 2gzuA9 LEU 43 HA -0.12 0.10 0.06 -0.75 4.35 3.64 2gzuA9 LEU 43 HB2 -0.19 0.12 0.06 -0.04 1.64 1.60 2gzuA9 LEU 43 HB3 -0.11 0.01 0.07 -0.04 1.64 1.57 2gzuA9 LEU 43 HG -0.23 0.06 -0.02 -0.04 1.64 1.41 2gzuA9 LEU 43 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.72 2gzuA9 LEU 43 HD23 -0.34 -0.00 -0.04 -0.04 0.89 0.47 2gzuA9 GLN 44 H -0.01 0.11 -0.13 -0.55 8.47 7.90 2gzuA9 GLN 44 HA -0.00 0.12 0.37 -0.75 4.36 4.09 2gzuA9 GLN 44 HB2 -0.01 0.04 0.09 -0.04 2.15 2.24 2gzuA9 GLN 44 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 2gzuA9 GLN 44 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 2gzuA9 GLN 44 HG3 -0.00 0.03 0.02 -0.04 2.39 2.39 2gzuA9 GLN 44 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 2gzuA9 GLN 44 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2gzuA9 LEU 45 H 0.04 0.12 -0.17 -0.55 8.37 7.82 2gzuA9 LEU 45 HA 0.05 0.12 0.43 -0.75 4.35 4.20 2gzuA9 LEU 45 HB2 0.05 0.13 0.07 -0.04 1.64 1.85 2gzuA9 LEU 45 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2gzuA9 LEU 45 HG 0.06 0.01 0.02 -0.04 1.64 1.69 2gzuA9 LEU 45 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2gzuA9 LEU 45 HD23 0.09 -0.02 0.02 -0.04 0.89 0.93 2gzuA9 ALA 46 H 0.06 0.23 -0.50 -0.55 8.40 7.65 2gzuA9 ALA 46 HA 0.16 0.03 0.32 -0.75 4.34 4.09 2gzuA9 ALA 46 HB3 0.24 0.03 -0.01 -0.04 1.41 1.63 2gzuA9 LEU 47 H 0.07 0.50 -0.16 -0.55 8.37 8.23 2gzuA9 LEU 47 HA 0.12 0.01 0.37 -0.75 4.35 4.10 2gzuA9 LEU 47 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2gzuA9 LEU 47 HB3 0.03 0.12 0.21 -0.04 1.64 1.96 2gzuA9 LEU 47 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 2gzuA9 LEU 47 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.64 2gzuA9 LEU 47 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2gzuA9 LYS 48 H 0.10 0.49 -0.14 -0.55 8.42 8.31 2gzuA9 LYS 48 HA 0.20 0.07 0.51 -0.75 4.32 4.34 2gzuA9 LYS 48 HB2 0.34 0.03 0.06 -0.04 1.87 2.25 2gzuA9 LYS 48 HB3 0.15 0.01 0.10 -0.04 1.79 2.00 2gzuA9 LYS 48 HG2 0.09 0.05 0.15 -0.04 1.46 1.72 2gzuA9 LYS 48 HG3 0.13 0.01 0.02 -0.04 1.46 1.57 2gzuA9 LYS 48 HD2 0.06 -0.07 0.03 -0.04 1.69 1.67 2gzuA9 LYS 48 HD3 0.12 0.03 0.07 -0.04 1.68 1.85 2gzuA9 LYS 48 HE2 0.12 -0.04 0.02 -0.04 2.99 3.05 2gzuA9 LYS 48 HE3 0.07 -0.09 -0.03 -0.04 2.99 2.89 2gzuA9 ILE 49 H 0.14 0.33 -0.34 -0.55 8.25 7.83 2gzuA9 ILE 49 HA 0.15 0.02 0.41 -0.75 4.18 4.01 2gzuA9 ILE 49 HB 0.11 0.19 0.13 -0.04 1.89 2.27 2gzuA9 ILE 49 HG12 0.06 -0.08 -0.01 -0.04 1.49 1.41 2gzuA9 ILE 49 HG13 0.09 0.40 0.16 -0.04 1.21 1.82 2gzuA9 ILE 49 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 2gzuA9 ILE 49 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.75 2gzuA9 ALA 50 H 0.14 0.47 -0.20 -0.55 8.40 8.26 2gzuA9 ALA 50 HA 0.08 0.01 0.24 -0.75 4.34 3.91 2gzuA9 ALA 50 HB3 0.15 0.06 0.08 -0.04 1.41 1.66 2gzuA9 TYR 51 H 0.18 0.58 -0.16 -0.55 8.29 8.33 2gzuA9 TYR 51 HA -0.06 0.03 0.54 -0.75 4.56 4.31 2gzuA9 TYR 51 HB2 -0.09 -0.05 0.09 -0.04 3.06 2.97 2gzuA9 TYR 51 HB3 -0.13 0.07 0.21 -0.04 2.98 3.08 2gzuA9 TYR 51 HD2 -0.39 0.01 0.02 -0.04 7.15 6.74 2gzuA9 TYR 51 HE2 -0.33 -0.01 -0.02 -0.04 6.85 6.45 2gzuA9 TYR 52 H 0.06 0.61 -0.08 -0.55 8.29 8.33 2gzuA9 TYR 52 HA -0.33 0.11 0.56 -0.75 4.56 4.14 2gzuA9 TYR 52 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 2gzuA9 TYR 52 HB3 -0.07 -0.05 0.01 -0.04 2.98 2.83 2gzuA9 TYR 52 HD2 -0.03 0.08 0.01 -0.04 7.15 7.16 2gzuA9 TYR 52 HE2 0.07 -0.03 -0.01 -0.04 6.85 6.84 2gzuA9 LEU 53 H 0.06 0.60 -0.14 -0.55 8.37 8.35 2gzuA9 LEU 53 HA 0.01 0.07 0.60 -0.75 4.35 4.27 2gzuA9 LEU 53 HB2 0.03 0.03 -0.05 -0.04 1.64 1.60 2gzuA9 LEU 53 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.57 2gzuA9 LEU 53 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 2gzuA9 LEU 53 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2gzuA9 LEU 53 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 2gzuA9 ASN 54 H -0.05 0.01 -1.02 -0.55 8.53 6.93 2gzuA9 ASN 54 HA -0.02 0.04 0.37 -0.75 4.76 4.40 2gzuA9 ASN 54 HB2 -0.10 0.08 -0.03 -0.04 2.88 2.79 2gzuA9 ASN 54 HB3 -0.03 0.03 0.07 -0.04 2.79 2.81 2gzuA9 ASN 54 HD21 -0.01 -0.08 0.00 -0.04 7.03 6.91 2gzuA9 ASN 54 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2gzuA9 THR 55 H 0.03 0.72 0.09 -0.55 8.28 8.57 2gzuA9 THR 55 HA 0.02 0.17 0.72 -0.75 4.39 4.54 2gzuA9 THR 55 HB 0.02 -0.10 -0.07 -0.04 4.32 4.13 2gzuA9 THR 55 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 2gzuA9 PRO 56 HA 0.09 0.07 0.50 -0.51 4.44 4.59 2gzuA9 PRO 56 HB2 0.08 -0.14 -0.01 -0.04 2.28 2.18 2gzuA9 PRO 56 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 2gzuA9 PRO 56 HG2 0.03 -0.05 0.10 -0.04 2.03 2.07 2gzuA9 PRO 56 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2gzuA9 PRO 56 HD2 0.02 0.16 0.22 -0.04 3.68 4.04 2gzuA9 PRO 56 HD3 0.03 0.19 0.08 -0.04 3.65 3.92 2gzuA9 LEU 57 H 0.15 0.18 0.18 -0.55 8.37 8.33 2gzuA9 LEU 57 HA 0.30 0.10 0.35 -0.75 4.35 4.34 2gzuA9 LEU 57 HB2 0.28 -0.03 0.13 -0.04 1.64 1.97 2gzuA9 LEU 57 HB3 0.35 0.04 0.02 -0.04 1.64 2.01 2gzuA9 LEU 57 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2gzuA9 LEU 57 HD23 0.20 0.01 -0.01 -0.04 0.89 1.04 2gzuA9 LEU 57 HG 0.13 0.02 0.11 -0.04 1.64 1.86 2gzuA9 GLU 58 H 0.28 0.04 -0.15 -0.55 8.60 8.23 2gzuA9 GLU 58 HA -0.15 0.19 0.39 -0.75 4.29 3.96 2gzuA9 GLU 58 HB2 0.06 -0.04 -0.01 -0.04 2.09 2.05 2gzuA9 GLU 58 HB3 -0.09 0.07 0.00 -0.04 1.99 1.94 2gzuA9 GLU 58 HG2 0.39 0.06 0.04 -0.04 2.34 2.79 2gzuA9 GLU 58 HG3 0.38 -0.13 0.07 -0.04 2.34 2.61 2gzuA9 ASP 59 H 0.06 0.14 -0.41 -0.55 8.40 7.64 2gzuA9 ASP 59 HA -0.04 0.09 0.49 -0.75 4.63 4.42 2gzuA9 ASP 59 HB2 -0.00 -0.07 0.05 -0.04 2.71 2.65 2gzuA9 ASP 59 HB3 0.01 0.12 0.03 -0.04 2.70 2.81 2gzuA9 ILE 60 H 0.05 0.23 -0.34 -0.55 8.25 7.64 2gzuA9 ILE 60 HA -0.15 0.04 0.36 -0.75 4.18 3.67 2gzuA9 ILE 60 HB -0.01 0.06 0.07 -0.04 1.89 1.98 2gzuA9 ILE 60 HG12 -0.07 -0.02 -0.13 -0.04 1.49 1.23 2gzuA9 ILE 60 HG13 0.02 0.20 -0.15 -0.04 1.21 1.24 2gzuA9 ILE 60 HG23 -0.66 -0.04 -0.18 -0.04 0.93 0.01 2gzuA9 ILE 60 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.73 2gzuA9 PHE 61 H 0.23 0.73 0.07 -0.55 8.34 8.82 2gzuA9 PHE 61 HA 0.06 0.32 1.09 -0.75 4.62 5.33 2gzuA9 PHE 61 HB2 0.46 -0.02 -0.02 -0.04 3.15 3.53 2gzuA9 PHE 61 HB3 0.28 0.01 -0.11 -0.04 3.06 3.20 2gzuA9 PHE 61 HD2 0.15 0.08 -0.07 -0.04 7.28 7.39 2gzuA9 PHE 61 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.33 2gzuA9 PHE 61 HZ 0.06 -0.04 -0.08 -0.04 7.32 7.22 2gzuA9 GLN 62 H 0.11 0.67 0.31 -0.55 8.47 9.02 2gzuA9 GLN 62 HA -0.49 0.19 1.01 -0.75 4.36 4.31 2gzuA9 GLN 62 HB2 -0.05 -0.05 0.14 -0.04 2.15 2.14 2gzuA9 GLN 62 HB3 -0.16 0.00 -0.02 -0.04 2.02 1.80 2gzuA9 GLN 62 HG2 -0.12 -0.05 -0.03 -0.04 2.40 2.16 2gzuA9 GLN 62 HG3 -0.23 0.08 -0.01 -0.04 2.39 2.19 2gzuA9 GLN 62 HE21 -0.12 -0.01 -0.10 -0.04 6.97 6.70 2gzuA9 GLN 62 HE22 -0.08 0.13 -0.18 -0.04 7.69 7.52 2gzuA9 TRP 63 H -0.85 0.19 0.09 -0.55 7.97 6.85 2gzuA9 TRP 63 HA 0.04 0.25 1.20 -0.75 4.62 5.36 2gzuA9 TRP 63 HB2 0.01 0.04 -0.07 -0.04 3.23 3.16 2gzuA9 TRP 63 HB3 0.01 -0.03 -0.05 -0.04 3.23 3.12 2gzuA9 TRP 63 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 2gzuA9 TRP 63 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 2gzuA9 TRP 63 HE3 0.07 -0.04 -0.29 -0.04 7.59 7.29 2gzuA9 TRP 63 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.40 2gzuA9 TRP 63 HZ3 0.14 0.01 -0.29 -0.04 7.13 6.95 2gzuA9 TRP 63 HH2 0.05 -0.18 -0.09 -0.04 7.19 6.93 2gzuA9 GLN 64 H 0.15 0.86 0.33 -0.55 8.47 9.26 2gzuA9 GLN 64 HA 0.08 0.16 0.91 -0.75 4.36 4.75 2gzuA9 GLN 64 HB2 0.06 0.08 0.25 -0.04 2.15 2.50 2gzuA9 GLN 64 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 2gzuA9 GLN 64 HG2 0.04 0.05 -0.20 -0.04 2.40 2.25 2gzuA9 GLN 64 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.27 2gzuA9 GLN 64 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2gzuA9 GLN 64 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2gzuA9 PRO 65 HA 0.07 0.10 0.34 -0.51 4.44 4.44 2gzuA9 PRO 65 HB2 0.05 0.02 0.14 -0.04 2.28 2.44 2gzuA9 PRO 65 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2gzuA9 PRO 65 HG2 0.09 0.01 0.05 -0.04 2.03 2.14 2gzuA9 PRO 65 HG3 0.15 0.03 -0.01 -0.04 2.03 2.15 2gzuA9 PRO 65 HD2 0.07 0.08 0.10 -0.04 3.68 3.89 2gzuA9 PRO 65 HD3 0.13 0.28 0.21 -0.04 3.65 4.23 2gzuA9 GLU 66 H 0.05 0.56 -1.10 -0.55 8.60 7.57 2gzuA9 GLU 66 HA 0.03 0.13 0.42 -0.75 4.29 4.11 2gzuA9 GLU 66 HB2 0.03 0.12 0.02 -0.04 2.09 2.23 2gzuA9 GLU 66 HB3 0.02 -0.03 0.02 -0.04 1.99 1.97 2gzuA9 GLU 66 HG2 0.04 -0.08 -0.20 -0.04 2.34 2.06 2gzuA9 GLU 66 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27