============================================================================= 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 -1.608 -13.083 -2.874 -99.200 -91.000 TYR 51 0.840 -14.089 0.018 2.013 -99.200 -91.000 TYR 52 0.840 -14.457 -4.749 1.268 -99.200 -91.000 PHE 61 1.000 -0.102 -6.171 5.036 -99.200 -91.000 TRP 63 1.040 5.555 0.267 6.121 -99.200 -91.000 TRP6 63 1.020 3.319 -0.042 5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gzuA4 MET 1 HA 0.05 -0.09 0.23 -0.75 4.52 3.95 2gzuA4 MET 1 HB2 0.05 0.04 0.02 -0.04 2.15 2.21 2gzuA4 MET 1 HB3 0.04 -0.04 -0.00 -0.04 2.03 1.99 2gzuA4 MET 1 HG2 0.03 -0.05 0.06 -0.04 2.63 2.63 2gzuA4 MET 1 HG3 0.03 0.05 0.05 -0.04 2.56 2.65 2gzuA4 MET 1 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 2gzuA4 ILE 2 H 0.06 0.18 0.15 -0.55 8.25 8.09 2gzuA4 ILE 2 HA 0.13 0.19 1.06 -0.75 4.18 4.80 2gzuA4 ILE 2 HB 0.08 -0.02 0.08 -0.04 1.89 1.99 2gzuA4 ILE 2 HG12 0.08 0.00 -0.34 -0.04 1.49 1.19 2gzuA4 ILE 2 HG13 0.07 -0.05 -0.06 -0.04 1.21 1.13 2gzuA4 ILE 2 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.86 2gzuA4 ILE 2 HD13 0.20 0.02 -0.01 -0.04 0.88 1.05 2gzuA4 ILE 3 H 0.07 0.96 0.33 -0.55 8.25 9.06 2gzuA4 ILE 3 HA 0.04 0.13 0.92 -0.75 4.18 4.51 2gzuA4 ILE 3 HB -0.02 -0.02 0.11 -0.04 1.89 1.91 2gzuA4 ILE 3 HG12 0.02 0.05 -0.08 -0.04 1.49 1.44 2gzuA4 ILE 3 HG13 0.03 -0.03 -0.37 -0.04 1.21 0.80 2gzuA4 ILE 3 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2gzuA4 ILE 3 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.74 2gzuA4 ASN 4 H 0.04 0.22 0.15 -0.55 8.53 8.40 2gzuA4 ASN 4 HA 0.08 0.09 0.88 -0.75 4.76 5.06 2gzuA4 ASN 4 HB2 0.19 0.03 -0.01 -0.04 2.88 3.04 2gzuA4 ASN 4 HB3 0.07 0.07 0.11 -0.04 2.79 3.00 2gzuA4 ASN 4 HD21 0.09 0.03 -0.15 -0.04 7.03 6.95 2gzuA4 ASN 4 HD22 0.08 0.17 0.07 -0.04 7.74 8.02 2gzuA4 ASN 5 H -0.18 0.44 0.36 -0.55 8.53 8.60 2gzuA4 ASN 5 HA -0.08 0.13 0.84 -0.75 4.76 4.90 2gzuA4 ASN 5 HB2 -0.15 0.33 0.11 -0.04 2.88 3.13 2gzuA4 ASN 5 HB3 -0.11 -0.11 0.22 -0.04 2.79 2.74 2gzuA4 ASN 5 HD21 -0.11 0.14 -0.10 -0.04 7.03 6.93 2gzuA4 ASN 5 HD22 -0.07 -0.04 -0.10 -0.04 7.74 7.49 2gzuA4 LEU 6 H -0.20 0.13 0.06 -0.55 8.37 7.82 2gzuA4 LEU 6 HA -0.31 0.09 0.30 -0.75 4.35 3.67 2gzuA4 LEU 6 HB2 -0.33 0.04 0.04 -0.04 1.64 1.34 2gzuA4 LEU 6 HB3 -0.08 0.03 0.02 -0.04 1.64 1.57 2gzuA4 LEU 6 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 2gzuA4 LEU 6 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.52 2gzuA4 LEU 6 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 2gzuA4 LYS 7 H -0.07 0.18 -0.15 -0.55 8.42 7.83 2gzuA4 LYS 7 HA -0.05 0.08 0.41 -0.75 4.32 4.01 2gzuA4 LYS 7 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 2gzuA4 LYS 7 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.81 2gzuA4 LYS 7 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 2gzuA4 LYS 7 HG3 -0.04 0.04 -0.11 -0.04 1.46 1.32 2gzuA4 LYS 7 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2gzuA4 LYS 7 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 2gzuA4 LYS 7 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 2gzuA4 LYS 7 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2gzuA4 LEU 8 H -0.07 0.17 -0.30 -0.55 8.37 7.62 2gzuA4 LEU 8 HA -0.04 0.04 0.36 -0.75 4.35 3.95 2gzuA4 LEU 8 HB2 -0.05 -0.06 0.13 -0.04 1.64 1.61 2gzuA4 LEU 8 HB3 -0.07 0.21 0.16 -0.04 1.64 1.89 2gzuA4 LEU 8 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2gzuA4 LEU 8 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 2gzuA4 LEU 8 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 2gzuA4 ILE 9 H -0.10 0.47 -0.15 -0.55 8.25 7.92 2gzuA4 ILE 9 HA -0.06 0.06 0.46 -0.75 4.18 3.88 2gzuA4 ILE 9 HB -0.13 0.06 0.08 -0.04 1.89 1.86 2gzuA4 ILE 9 HG12 -0.13 -0.08 -0.21 -0.04 1.49 1.04 2gzuA4 ILE 9 HG13 -0.08 -0.00 -0.10 -0.04 1.21 0.98 2gzuA4 ILE 9 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.63 2gzuA4 ILE 9 HD13 -0.14 0.05 -0.18 -0.04 0.88 0.57 2gzuA4 ARG 10 H -0.06 0.37 -0.23 -0.55 8.46 7.98 2gzuA4 ARG 10 HA -0.03 -0.01 0.47 -0.75 4.34 4.01 2gzuA4 ARG 10 HB2 -0.04 0.10 0.18 -0.04 1.90 2.10 2gzuA4 ARG 10 HB3 -0.03 0.10 0.02 -0.04 1.80 1.85 2gzuA4 ARG 10 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2gzuA4 ARG 10 HG3 -0.05 0.10 -0.00 -0.04 1.67 1.68 2gzuA4 ARG 10 HD2 -0.03 -0.09 -0.14 -0.04 3.22 2.92 2gzuA4 ARG 10 HD3 -0.03 -0.07 -0.12 -0.04 3.22 2.95 2gzuA4 GLU 11 H -0.04 0.35 -0.24 -0.55 8.60 8.13 2gzuA4 GLU 11 HA -0.02 0.07 0.72 -0.75 4.29 4.30 2gzuA4 GLU 11 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 2gzuA4 GLU 11 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 2gzuA4 GLU 11 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.19 2gzuA4 GLU 11 HG3 -0.03 0.25 -0.04 -0.04 2.34 2.49 2gzuA4 LYS 12 H -0.04 0.45 -0.06 -0.55 8.42 8.22 2gzuA4 LYS 12 HA -0.03 -0.03 0.62 -0.75 4.32 4.13 2gzuA4 LYS 12 HB2 -0.04 0.19 0.21 -0.04 1.87 2.19 2gzuA4 LYS 12 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.71 2gzuA4 LYS 12 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.36 2gzuA4 LYS 12 HG3 -0.04 0.26 0.08 -0.04 1.46 1.72 2gzuA4 LYS 12 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 2gzuA4 LYS 12 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.50 2gzuA4 LYS 12 HE2 -0.04 0.06 0.01 -0.04 2.99 2.99 2gzuA4 LYS 12 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2gzuA4 LYS 13 H -0.03 0.27 -0.26 -0.55 8.42 7.85 2gzuA4 LYS 13 HA -0.02 0.14 0.83 -0.75 4.32 4.51 2gzuA4 LYS 13 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.95 2gzuA4 LYS 13 HB3 -0.02 -0.14 0.20 -0.04 1.79 1.79 2gzuA4 LYS 13 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 2gzuA4 LYS 13 HG3 -0.02 0.10 0.09 -0.04 1.46 1.58 2gzuA4 LYS 13 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.60 2gzuA4 LYS 13 HD3 -0.02 0.09 -0.05 -0.04 1.68 1.66 2gzuA4 LYS 13 HE2 -0.02 -0.10 0.01 -0.04 2.99 2.83 2gzuA4 LYS 13 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2gzuA4 LYS 14 H -0.02 0.05 0.07 -0.55 8.42 7.97 2gzuA4 LYS 14 HA -0.02 0.37 0.91 -0.75 4.32 4.82 2gzuA4 LYS 14 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.93 2gzuA4 LYS 14 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 2gzuA4 LYS 14 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 2gzuA4 LYS 14 HG3 -0.01 -0.07 0.10 -0.04 1.46 1.43 2gzuA4 LYS 14 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2gzuA4 LYS 14 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 2gzuA4 LYS 14 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2gzuA4 LYS 14 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 2gzuA4 ILE 15 H -0.02 0.52 -0.11 -0.55 8.25 8.09 2gzuA4 ILE 15 HA -0.02 0.11 0.83 -0.75 4.18 4.35 2gzuA4 ILE 15 HB -0.02 0.06 0.06 -0.04 1.89 1.96 2gzuA4 ILE 15 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.31 2gzuA4 ILE 15 HG13 -0.02 -0.11 -0.07 -0.04 1.21 0.98 2gzuA4 ILE 15 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 2gzuA4 ILE 15 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.82 2gzuA4 SER 16 H -0.02 0.07 0.18 -0.55 8.46 8.15 2gzuA4 SER 16 HA -0.02 0.35 0.81 -0.75 4.49 4.87 2gzuA4 SER 16 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2gzuA4 SER 16 HB3 -0.01 -0.14 0.17 -0.04 3.93 3.91 2gzuA4 GLN 17 H -0.02 0.21 0.14 -0.55 8.47 8.25 2gzuA4 GLN 17 HA -0.02 0.13 0.24 -0.75 4.36 3.95 2gzuA4 GLN 17 HB2 -0.02 0.01 0.04 -0.04 2.15 2.15 2gzuA4 GLN 17 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 2gzuA4 GLN 17 HG2 -0.01 0.02 0.11 -0.04 2.40 2.47 2gzuA4 GLN 17 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 2gzuA4 GLN 17 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 2gzuA4 GLN 17 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2gzuA4 SER 18 H -0.02 0.11 -0.10 -0.55 8.46 7.91 2gzuA4 SER 18 HA -0.02 0.06 0.32 -0.75 4.49 4.09 2gzuA4 SER 18 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 2gzuA4 SER 18 HB3 -0.02 0.08 0.06 -0.04 3.93 4.02 2gzuA4 GLU 19 H -0.02 0.06 -0.19 -0.55 8.60 7.89 2gzuA4 GLU 19 HA -0.04 0.10 0.35 -0.75 4.29 3.94 2gzuA4 GLU 19 HB2 -0.03 0.05 0.08 -0.04 2.09 2.16 2gzuA4 GLU 19 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 2gzuA4 GLU 19 HG2 -0.02 0.11 0.05 -0.04 2.34 2.45 2gzuA4 GLU 19 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2gzuA4 LEU 20 H -0.04 0.44 -0.19 -0.55 8.37 8.04 2gzuA4 LEU 20 HA -0.07 0.08 0.31 -0.75 4.35 3.92 2gzuA4 LEU 20 HB2 -0.03 0.01 0.01 -0.04 1.64 1.60 2gzuA4 LEU 20 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.46 2gzuA4 LEU 20 HG -0.02 0.03 -0.12 -0.04 1.64 1.49 2gzuA4 LEU 20 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2gzuA4 LEU 20 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2gzuA4 ALA 21 H -0.04 0.57 -0.25 -0.55 8.40 8.13 2gzuA4 ALA 21 HA -0.04 -0.04 0.19 -0.75 4.34 3.69 2gzuA4 ALA 21 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.23 2gzuA4 ALA 22 H -0.04 0.45 -0.13 -0.55 8.40 8.13 2gzuA4 ALA 22 HA -0.04 0.06 0.41 -0.75 4.34 4.01 2gzuA4 ALA 22 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2gzuA4 LEU 23 H -0.10 0.51 -0.17 -0.55 8.37 8.06 2gzuA4 LEU 23 HA -0.19 0.03 0.34 -0.75 4.35 3.78 2gzuA4 LEU 23 HB2 -0.16 0.02 0.08 -0.04 1.64 1.54 2gzuA4 LEU 23 HB3 -0.22 0.00 0.12 -0.04 1.64 1.50 2gzuA4 LEU 23 HG -1.11 0.01 -0.12 -0.04 1.64 0.37 2gzuA4 LEU 23 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 2gzuA4 LEU 23 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.65 2gzuA4 LEU 24 H -0.13 0.68 -0.14 -0.55 8.37 8.23 2gzuA4 LEU 24 HA -0.08 0.08 0.48 -0.75 4.35 4.08 2gzuA4 LEU 24 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.54 2gzuA4 LEU 24 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 2gzuA4 LEU 24 HG -0.06 0.23 0.03 -0.04 1.64 1.80 2gzuA4 LEU 24 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2gzuA4 LEU 24 HD23 0.11 -0.02 -0.22 -0.04 0.89 0.71 2gzuA4 GLU 25 H -0.07 0.24 -0.75 -0.55 8.60 7.47 2gzuA4 GLU 25 HA -0.02 0.06 0.29 -0.75 4.29 3.87 2gzuA4 GLU 25 HB2 0.01 0.15 -0.01 -0.04 2.09 2.20 2gzuA4 GLU 25 HB3 0.00 -0.10 0.20 -0.04 1.99 2.05 2gzuA4 GLU 25 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2gzuA4 GLU 25 HG3 -0.02 0.14 -0.26 -0.04 2.34 2.15 2gzuA4 VAL 26 H -0.03 0.69 -0.00 -0.55 8.24 8.35 2gzuA4 VAL 26 HA 0.00 0.18 0.87 -0.75 4.13 4.43 2gzuA4 VAL 26 HB -0.02 -0.21 0.14 -0.04 2.12 1.99 2gzuA4 VAL 26 HG13 0.00 0.08 -0.19 -0.04 0.97 0.83 2gzuA4 VAL 26 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 2gzuA4 SER 27 H -0.00 0.12 0.15 -0.55 8.46 8.18 2gzuA4 SER 27 HA -0.01 0.25 0.72 -0.75 4.49 4.70 2gzuA4 SER 27 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 2gzuA4 SER 27 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 2gzuA4 ARG 28 H -0.01 0.25 0.17 -0.55 8.46 8.32 2gzuA4 ARG 28 HA -0.02 0.14 0.42 -0.75 4.34 4.13 2gzuA4 ARG 28 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 2gzuA4 ARG 28 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.72 2gzuA4 ARG 28 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 2gzuA4 ARG 28 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 2gzuA4 ARG 28 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.07 2gzuA4 ARG 28 HD3 -0.01 0.07 0.04 -0.04 3.22 3.28 2gzuA4 GLN 29 H 0.00 0.09 -0.20 -0.55 8.47 7.82 2gzuA4 GLN 29 HA 0.01 0.11 0.36 -0.75 4.36 4.09 2gzuA4 GLN 29 HB2 0.02 0.05 0.06 -0.04 2.15 2.23 2gzuA4 GLN 29 HB3 0.02 -0.04 0.02 -0.04 2.02 1.99 2gzuA4 GLN 29 HG2 0.04 0.01 -0.01 -0.04 2.40 2.41 2gzuA4 GLN 29 HG3 0.04 0.06 -0.03 -0.04 2.39 2.41 2gzuA4 GLN 29 HE21 0.09 0.02 -0.08 -0.04 6.97 6.96 2gzuA4 GLN 29 HE22 0.18 0.05 -0.11 -0.04 7.69 7.76 2gzuA4 THR 30 H -0.02 0.22 -0.52 -0.55 8.28 7.41 2gzuA4 THR 30 HA -0.10 0.10 0.30 -0.75 4.39 3.93 2gzuA4 THR 30 HB -0.09 0.19 0.13 -0.04 4.32 4.51 2gzuA4 THR 30 HG23 -0.40 0.02 -0.07 -0.04 1.22 0.74 2gzuA4 ILE 31 H -0.07 0.35 -0.09 -0.55 8.25 7.89 2gzuA4 ILE 31 HA -0.09 0.10 0.37 -0.75 4.18 3.80 2gzuA4 ILE 31 HB -0.05 0.06 -0.05 -0.04 1.89 1.81 2gzuA4 ILE 31 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 2gzuA4 ILE 31 HG13 -0.02 -0.04 -0.20 -0.04 1.21 0.91 2gzuA4 ILE 31 HG23 -0.03 0.04 0.07 -0.04 0.93 0.97 2gzuA4 ILE 31 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.80 2gzuA4 ASN 32 H -0.03 0.51 -0.23 -0.55 8.53 8.24 2gzuA4 ASN 32 HA -0.00 0.03 0.44 -0.75 4.76 4.47 2gzuA4 ASN 32 HB2 -0.00 0.04 0.09 -0.04 2.88 2.96 2gzuA4 ASN 32 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 2gzuA4 ASN 32 HD21 0.00 -0.04 0.09 -0.04 7.03 7.04 2gzuA4 ASN 32 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2gzuA4 GLY 33 H -0.00 0.46 -0.35 -0.55 8.43 7.99 2gzuA4 GLY 33 HA2 0.07 0.04 0.43 -0.51 4.01 4.04 2gzuA4 GLY 33 HA3 0.10 0.13 0.30 -0.51 4.01 4.03 2gzuA4 ILE 34 H -0.03 0.39 -0.38 -0.55 8.25 7.68 2gzuA4 ILE 34 HA 0.14 -0.01 0.55 -0.75 4.18 4.11 2gzuA4 ILE 34 HB 0.02 0.18 0.10 -0.04 1.89 2.15 2gzuA4 ILE 34 HG12 -0.23 0.30 0.02 -0.04 1.49 1.54 2gzuA4 ILE 34 HG13 -0.06 -0.02 -0.09 -0.04 1.21 1.00 2gzuA4 ILE 34 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 2gzuA4 ILE 34 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 2gzuA4 GLU 35 H 0.02 0.46 -0.14 -0.55 8.60 8.39 2gzuA4 GLU 35 HA 0.00 -0.09 0.33 -0.75 4.29 3.78 2gzuA4 GLU 35 HB2 0.01 0.24 0.18 -0.04 2.09 2.48 2gzuA4 GLU 35 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2gzuA4 GLU 35 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 2gzuA4 GLU 35 HG3 -0.01 0.21 0.09 -0.04 2.34 2.59 2gzuA4 LYS 36 H 0.05 0.30 -0.39 -0.55 8.42 7.82 2gzuA4 LYS 36 HA 0.04 0.20 0.73 -0.75 4.32 4.53 2gzuA4 LYS 36 HB2 0.05 -0.02 0.05 -0.04 1.87 1.91 2gzuA4 LYS 36 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 2gzuA4 LYS 36 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2gzuA4 LYS 36 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 2gzuA4 LYS 36 HD2 0.02 0.09 -0.20 -0.04 1.69 1.56 2gzuA4 LYS 36 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2gzuA4 LYS 36 HE2 0.02 -0.02 0.00 -0.04 2.99 2.94 2gzuA4 LYS 36 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 2gzuA4 ASN 37 H 0.09 0.26 -0.73 -0.55 8.53 7.60 2gzuA4 ASN 37 HA 0.15 -0.06 0.30 -0.75 4.76 4.40 2gzuA4 ASN 37 HB2 0.12 -0.05 0.15 -0.04 2.88 3.06 2gzuA4 ASN 37 HB3 0.17 -0.00 0.02 -0.04 2.79 2.95 2gzuA4 ASN 37 HD21 0.07 -0.06 0.12 -0.04 7.03 7.12 2gzuA4 ASN 37 HD22 0.06 0.01 0.02 -0.04 7.74 7.79 2gzuA4 LYS 38 H 0.11 0.57 -0.04 -0.55 8.42 8.51 2gzuA4 LYS 38 HA 0.06 0.18 0.43 -0.75 4.32 4.23 2gzuA4 LYS 38 HB2 0.06 0.06 -0.02 -0.04 1.87 1.93 2gzuA4 LYS 38 HB3 0.09 -0.06 0.09 -0.04 1.79 1.87 2gzuA4 LYS 38 HG2 0.05 -0.00 -0.13 -0.04 1.46 1.34 2gzuA4 LYS 38 HG3 0.04 0.03 0.03 -0.04 1.46 1.51 2gzuA4 LYS 38 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 2gzuA4 LYS 38 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 2gzuA4 LYS 38 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 2gzuA4 LYS 38 HE3 0.07 -0.00 -0.08 -0.04 2.99 2.94 2gzuA4 TYR 39 H 0.21 0.21 -0.07 -0.55 8.29 8.10 2gzuA4 TYR 39 HA 0.02 0.05 0.25 -0.75 4.56 4.13 2gzuA4 TYR 39 HB2 0.03 -0.10 -0.12 -0.04 3.06 2.83 2gzuA4 TYR 39 HB3 0.04 -0.01 -0.26 -0.04 2.98 2.71 2gzuA4 TYR 39 HD2 0.02 0.08 -0.12 -0.04 7.15 7.10 2gzuA4 TYR 39 HE2 0.02 -0.08 0.01 -0.04 6.85 6.76 2gzuA4 ASN 40 H 0.12 0.03 -0.83 -0.55 8.53 7.31 2gzuA4 ASN 40 HA 0.05 0.11 0.22 -0.75 4.76 4.38 2gzuA4 ASN 40 HB2 -0.01 0.05 -0.06 -0.04 2.88 2.81 2gzuA4 ASN 40 HB3 -0.07 0.21 0.24 -0.04 2.79 3.12 2gzuA4 ASN 40 HD21 -0.06 -0.03 -0.20 -0.04 7.03 6.71 2gzuA4 ASN 40 HD22 -0.03 -0.02 -0.23 -0.04 7.74 7.42 2gzuA4 PRO 41 HA -0.01 0.02 0.31 -0.51 4.44 4.24 2gzuA4 PRO 41 HB2 -0.25 0.02 0.11 -0.04 2.28 2.12 2gzuA4 PRO 41 HB3 -0.73 0.01 0.02 -0.04 2.02 1.27 2gzuA4 PRO 41 HG2 -0.14 0.08 0.02 -0.04 2.03 1.95 2gzuA4 PRO 41 HG3 -0.14 0.02 0.02 -0.04 2.03 1.89 2gzuA4 PRO 41 HD2 -0.02 0.15 0.07 -0.04 3.68 3.83 2gzuA4 PRO 41 HD3 0.03 0.14 0.12 -0.04 3.65 3.90 2gzuA4 SER 42 H 0.15 0.38 0.31 -0.55 8.46 8.74 2gzuA4 SER 42 HA 0.01 0.17 0.78 -0.75 4.49 4.69 2gzuA4 SER 42 HB2 0.19 -0.09 0.13 -0.04 3.95 4.14 2gzuA4 SER 42 HB3 0.06 -0.07 0.08 -0.04 3.93 3.96 2gzuA4 LEU 43 H -0.00 0.20 0.13 -0.55 8.37 8.16 2gzuA4 LEU 43 HA -0.00 0.12 0.15 -0.75 4.35 3.86 2gzuA4 LEU 43 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 2gzuA4 LEU 43 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.70 2gzuA4 LEU 43 HG -0.04 0.06 0.00 -0.04 1.64 1.62 2gzuA4 LEU 43 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2gzuA4 LEU 43 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 2gzuA4 GLN 44 H 0.03 0.13 -0.06 -0.55 8.47 8.02 2gzuA4 GLN 44 HA 0.04 0.10 0.32 -0.75 4.36 4.07 2gzuA4 GLN 44 HB2 0.05 -0.02 0.03 -0.04 2.15 2.16 2gzuA4 GLN 44 HB3 0.04 0.09 0.01 -0.04 2.02 2.11 2gzuA4 GLN 44 HG2 0.02 -0.07 0.07 -0.04 2.40 2.38 2gzuA4 GLN 44 HG3 0.02 0.07 0.02 -0.04 2.39 2.46 2gzuA4 GLN 44 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2gzuA4 GLN 44 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2gzuA4 LEU 45 H 0.07 0.07 -0.30 -0.55 8.37 7.67 2gzuA4 LEU 45 HA 0.07 0.14 0.52 -0.75 4.35 4.32 2gzuA4 LEU 45 HB2 0.11 -0.03 0.06 -0.04 1.64 1.74 2gzuA4 LEU 45 HB3 0.08 0.10 0.05 -0.04 1.64 1.84 2gzuA4 LEU 45 HG -0.25 0.02 -0.05 -0.04 1.64 1.32 2gzuA4 LEU 45 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2gzuA4 LEU 45 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 2gzuA4 ALA 46 H 0.08 0.48 -0.17 -0.55 8.40 8.24 2gzuA4 ALA 46 HA 0.24 0.01 0.31 -0.75 4.34 4.15 2gzuA4 ALA 46 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2gzuA4 LEU 47 H 0.09 0.58 -0.21 -0.55 8.37 8.28 2gzuA4 LEU 47 HA 0.10 -0.00 0.32 -0.75 4.35 4.02 2gzuA4 LEU 47 HB2 0.05 0.07 0.08 -0.04 1.64 1.81 2gzuA4 LEU 47 HB3 0.06 0.18 0.19 -0.04 1.64 2.03 2gzuA4 LEU 47 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 2gzuA4 LEU 47 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2gzuA4 LEU 47 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.63 2gzuA4 LYS 48 H 0.11 0.43 -0.21 -0.55 8.42 8.20 2gzuA4 LYS 48 HA 0.15 0.06 0.51 -0.75 4.32 4.28 2gzuA4 LYS 48 HB2 0.40 0.00 0.07 -0.04 1.87 2.31 2gzuA4 LYS 48 HB3 0.17 0.01 0.12 -0.04 1.79 2.04 2gzuA4 LYS 48 HG2 0.11 0.17 0.28 -0.04 1.46 1.98 2gzuA4 LYS 48 HG3 0.14 -0.01 0.06 -0.04 1.46 1.61 2gzuA4 LYS 48 HD2 0.07 -0.09 0.06 -0.04 1.69 1.69 2gzuA4 LYS 48 HD3 0.12 0.03 0.10 -0.04 1.68 1.89 2gzuA4 LYS 48 HE2 0.08 0.08 0.02 -0.04 2.99 3.12 2gzuA4 LYS 48 HE3 0.13 -0.05 0.04 -0.04 2.99 3.07 2gzuA4 ILE 49 H 0.15 0.40 -0.26 -0.55 8.25 7.99 2gzuA4 ILE 49 HA 0.15 0.01 0.39 -0.75 4.18 3.97 2gzuA4 ILE 49 HB 0.16 0.18 0.14 -0.04 1.89 2.33 2gzuA4 ILE 49 HG12 0.07 -0.07 -0.03 -0.04 1.49 1.43 2gzuA4 ILE 49 HG13 0.11 0.34 0.07 -0.04 1.21 1.70 2gzuA4 ILE 49 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2gzuA4 ILE 49 HD13 0.12 -0.04 -0.10 -0.04 0.88 0.82 2gzuA4 ALA 50 H 0.14 0.51 -0.20 -0.55 8.40 8.30 2gzuA4 ALA 50 HA 0.07 0.07 0.28 -0.75 4.34 4.01 2gzuA4 ALA 50 HB3 0.13 0.04 0.12 -0.04 1.41 1.65 2gzuA4 TYR 51 H 0.15 0.46 -0.19 -0.55 8.29 8.16 2gzuA4 TYR 51 HA -0.06 0.04 0.51 -0.75 4.56 4.29 2gzuA4 TYR 51 HB2 -0.11 -0.04 0.10 -0.04 3.06 2.96 2gzuA4 TYR 51 HB3 -0.23 0.06 0.19 -0.04 2.98 2.96 2gzuA4 TYR 51 HD2 -0.72 0.00 -0.00 -0.04 7.15 6.39 2gzuA4 TYR 51 HE2 -0.37 -0.01 -0.03 -0.04 6.85 6.40 2gzuA4 TYR 52 H 0.07 0.67 -0.00 -0.55 8.29 8.48 2gzuA4 TYR 52 HA -0.35 0.07 0.34 -0.75 4.56 3.86 2gzuA4 TYR 52 HB2 0.01 0.05 0.08 -0.04 3.06 3.15 2gzuA4 TYR 52 HB3 -0.04 -0.06 -0.00 -0.04 2.98 2.84 2gzuA4 TYR 52 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 2gzuA4 TYR 52 HE2 0.15 -0.04 0.00 -0.04 6.85 6.92 2gzuA4 LEU 53 H 0.05 0.52 -0.17 -0.55 8.37 8.22 2gzuA4 LEU 53 HA -0.01 0.08 0.67 -0.75 4.35 4.33 2gzuA4 LEU 53 HB2 0.00 0.13 -0.05 -0.04 1.64 1.68 2gzuA4 LEU 53 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.53 2gzuA4 LEU 53 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2gzuA4 LEU 53 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2gzuA4 LEU 53 HG 0.03 -0.04 -0.04 -0.04 1.64 1.56 2gzuA4 ASN 54 H -0.09 0.05 -0.85 -0.55 8.53 7.09 2gzuA4 ASN 54 HA -0.06 0.09 0.44 -0.75 4.76 4.48 2gzuA4 ASN 54 HB2 -0.15 0.08 0.02 -0.04 2.88 2.79 2gzuA4 ASN 54 HB3 -0.07 0.04 0.11 -0.04 2.79 2.83 2gzuA4 ASN 54 HD21 -0.09 0.08 0.06 -0.04 7.03 7.04 2gzuA4 ASN 54 HD22 -0.02 -0.10 -0.00 -0.04 7.74 7.58 2gzuA4 THR 55 H 0.00 0.67 0.12 -0.55 8.28 8.52 2gzuA4 THR 55 HA -0.01 0.12 0.49 -0.75 4.39 4.24 2gzuA4 THR 55 HB -0.02 -0.10 -0.14 -0.04 4.32 4.02 2gzuA4 THR 55 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 2gzuA4 PRO 56 HA 0.07 0.06 0.52 -0.51 4.44 4.57 2gzuA4 PRO 56 HB2 0.05 -0.14 -0.01 -0.04 2.28 2.15 2gzuA4 PRO 56 HB3 0.05 0.09 0.12 -0.04 2.02 2.23 2gzuA4 PRO 56 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 2gzuA4 PRO 56 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2gzuA4 PRO 56 HD2 -0.00 0.19 0.22 -0.04 3.68 4.04 2gzuA4 PRO 56 HD3 0.01 0.17 0.07 -0.04 3.65 3.87 2gzuA4 LEU 57 H 0.15 0.18 0.19 -0.55 8.37 8.35 2gzuA4 LEU 57 HA 0.22 0.10 0.38 -0.75 4.35 4.30 2gzuA4 LEU 57 HB2 0.42 -0.03 0.12 -0.04 1.64 2.12 2gzuA4 LEU 57 HB3 0.64 0.04 0.01 -0.04 1.64 2.30 2gzuA4 LEU 57 HD13 0.16 0.00 -0.01 -0.04 0.93 1.04 2gzuA4 LEU 57 HD23 0.30 0.01 -0.10 -0.04 0.89 1.06 2gzuA4 LEU 57 HG 0.19 0.01 0.09 -0.04 1.64 1.90 2gzuA4 GLU 58 H 0.20 0.03 -0.19 -0.55 8.60 8.09 2gzuA4 GLU 58 HA -0.57 0.18 0.39 -0.75 4.29 3.54 2gzuA4 GLU 58 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.04 2gzuA4 GLU 58 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 2gzuA4 GLU 58 HG2 0.59 0.06 0.04 -0.04 2.34 2.98 2gzuA4 GLU 58 HG3 0.40 -0.12 0.05 -0.04 2.34 2.63 2gzuA4 ASP 59 H -0.04 0.18 -0.47 -0.55 8.40 7.53 2gzuA4 ASP 59 HA -0.11 0.07 0.43 -0.75 4.63 4.27 2gzuA4 ASP 59 HB2 -0.04 -0.10 0.07 -0.04 2.71 2.60 2gzuA4 ASP 59 HB3 -0.06 0.12 0.03 -0.04 2.70 2.75 2gzuA4 ILE 60 H -0.11 0.24 -0.26 -0.55 8.25 7.57 2gzuA4 ILE 60 HA -0.26 0.01 0.23 -0.75 4.18 3.40 2gzuA4 ILE 60 HB -0.19 0.02 0.11 -0.04 1.89 1.78 2gzuA4 ILE 60 HG12 -0.13 -0.02 -0.13 -0.04 1.49 1.17 2gzuA4 ILE 60 HG13 -0.06 0.22 -0.15 -0.04 1.21 1.17 2gzuA4 ILE 60 HG23 -0.76 -0.04 -0.14 -0.04 0.93 -0.05 2gzuA4 ILE 60 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2gzuA4 PHE 61 H -0.14 0.74 0.11 -0.55 8.34 8.50 2gzuA4 PHE 61 HA -0.13 0.04 1.04 -0.75 4.62 4.82 2gzuA4 PHE 61 HB2 0.02 0.01 0.02 -0.04 3.15 3.15 2gzuA4 PHE 61 HB3 0.06 0.04 -0.07 -0.04 3.06 3.04 2gzuA4 PHE 61 HD2 0.10 0.04 -0.00 -0.04 7.28 7.38 2gzuA4 PHE 61 HE2 0.07 0.02 -0.02 -0.04 7.38 7.40 2gzuA4 PHE 61 HZ 0.06 -0.03 -0.06 -0.04 7.32 7.24 2gzuA4 GLN 62 H -0.06 0.63 0.36 -0.55 8.47 8.86 2gzuA4 GLN 62 HA -0.73 0.19 1.08 -0.75 4.36 4.14 2gzuA4 GLN 62 HB2 -0.20 0.06 -0.04 -0.04 2.15 1.92 2gzuA4 GLN 62 HB3 -0.10 0.03 0.19 -0.04 2.02 2.09 2gzuA4 GLN 62 HG2 -0.09 -0.02 -0.25 -0.04 2.40 2.00 2gzuA4 GLN 62 HG3 -0.21 0.02 0.03 -0.04 2.39 2.19 2gzuA4 GLN 62 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 2gzuA4 GLN 62 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.53 2gzuA4 TRP 63 H -0.81 0.22 0.16 -0.55 7.97 6.98 2gzuA4 TRP 63 HA 0.04 0.22 1.12 -0.75 4.62 5.25 2gzuA4 TRP 63 HB2 0.02 0.05 -0.05 -0.04 3.23 3.20 2gzuA4 TRP 63 HB3 0.02 -0.01 -0.07 -0.04 3.23 3.13 2gzuA4 TRP 63 HD1 0.02 0.00 0.08 -0.04 7.22 7.29 2gzuA4 TRP 63 HE1 0.03 -0.03 0.04 -0.04 10.20 10.20 2gzuA4 TRP 63 HE3 0.03 -0.01 -0.20 -0.04 7.59 7.38 2gzuA4 TRP 63 HZ2 0.04 -0.08 -0.03 -0.04 7.44 7.34 2gzuA4 TRP 63 HZ3 0.11 -0.06 -0.13 -0.04 7.13 7.01 2gzuA4 TRP 63 HH2 0.09 -0.21 -0.26 -0.04 7.19 6.76 2gzuA4 GLN 64 H 0.18 0.98 0.21 -0.55 8.47 9.30 2gzuA4 GLN 64 HA 0.13 0.07 0.91 -0.75 4.36 4.72 2gzuA4 GLN 64 HB2 0.07 0.09 0.03 -0.04 2.15 2.31 2gzuA4 GLN 64 HB3 0.06 0.01 -0.02 -0.04 2.02 2.03 2gzuA4 GLN 64 HG2 0.06 -0.07 -0.47 -0.04 2.40 1.88 2gzuA4 GLN 64 HG3 0.04 -0.02 -0.20 -0.04 2.39 2.17 2gzuA4 GLN 64 HE21 0.05 0.05 -0.04 -0.04 6.97 6.98 2gzuA4 GLN 64 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.61 2gzuA4 PRO 65 HA 0.04 0.18 0.65 -0.51 4.44 4.80 2gzuA4 PRO 65 HB2 0.03 -0.01 0.01 -0.04 2.28 2.28 2gzuA4 PRO 65 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2gzuA4 PRO 65 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 2gzuA4 PRO 65 HG3 0.04 0.04 -0.02 -0.04 2.03 2.05 2gzuA4 PRO 65 HD2 0.12 -0.02 0.19 -0.04 3.68 3.93 2gzuA4 PRO 65 HD3 0.25 0.28 -0.33 -0.04 3.65 3.81 2gzuA4 GLU 66 H 0.06 0.10 -0.07 -0.55 8.60 8.15 2gzuA4 GLU 66 HA 0.03 0.26 0.63 -0.75 4.29 4.45 2gzuA4 GLU 66 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 2gzuA4 GLU 66 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2gzuA4 GLU 66 HG2 0.03 -0.05 -0.18 -0.04 2.34 2.09 2gzuA4 GLU 66 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.28