============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 3.615 2.153 67.623 -99.200 -91.000 TYR 7 0.840 -2.527 -4.179 62.255 -99.200 -91.000 PHE 12 1.000 -1.616 -7.815 58.223 -99.200 -91.000 HIS 36 0.900 1.257 -0.101 59.567 -99.200 -91.000 PHE 37 1.000 1.272 -6.423 53.426 -99.200 -91.000 HIS 43 0.900 6.891 -12.977 52.571 -99.200 -91.000 PHE 51 1.000 0.229 -3.334 45.074 -99.200 -91.000 TYR 52 0.840 4.289 -6.586 40.404 -99.200 -91.000 TRP 71 1.040 7.881 -15.843 55.433 -99.200 -91.000 TRP6 71 1.020 8.625 -14.129 56.886 -99.200 -91.000 PHE 80 1.000 -2.329 -11.750 61.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gzfA1 LYS 4 HA -0.16 -0.07 0.13 -0.75 4.32 3.46 2gzfA1 LYS 4 HB2 0.20 0.01 0.05 -0.04 1.87 2.08 2gzfA1 LYS 4 HB3 -0.30 -0.02 -0.02 -0.04 1.79 1.41 2gzfA1 LYS 4 HG2 -0.17 -0.01 0.01 -0.04 1.46 1.26 2gzfA1 LYS 4 HG3 -0.18 0.01 0.01 -0.04 1.46 1.27 2gzfA1 LYS 4 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2gzfA1 LYS 4 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 2gzfA1 LYS 4 HE2 -0.24 0.01 -0.01 -0.04 2.99 2.70 2gzfA1 LYS 4 HE3 -0.61 0.01 -0.02 -0.04 2.99 2.33 2gzfA1 HIS 5 H 0.04 0.05 0.12 -0.55 8.41 8.07 2gzfA1 HIS 5 HA 0.12 0.23 0.78 -0.75 4.63 5.01 2gzfA1 HIS 5 HB2 0.04 -0.04 0.07 -0.04 3.26 3.30 2gzfA1 HIS 5 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 2gzfA1 HIS 5 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 2gzfA1 HIS 5 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 2gzfA1 SER 6 H 0.14 0.09 0.09 -0.55 8.46 8.24 2gzfA1 SER 6 HA 0.10 0.28 0.55 -0.75 4.49 4.66 2gzfA1 SER 6 HB2 0.05 0.08 0.13 -0.04 3.95 4.17 2gzfA1 SER 6 HB3 0.08 0.10 -0.23 -0.04 3.93 3.84 2gzfA1 ILE 7 H 0.02 0.37 0.14 -0.55 8.25 8.23 2gzfA1 ILE 7 HA 0.26 0.03 0.28 -0.75 4.18 4.00 2gzfA1 ILE 7 HB -0.15 0.28 0.04 -0.04 1.89 2.02 2gzfA1 ILE 7 HG12 -0.39 -0.06 -0.03 -0.04 1.49 0.97 2gzfA1 ILE 7 HG13 -0.46 -0.06 -0.04 -0.04 1.21 0.60 2gzfA1 ILE 7 HG23 -0.22 0.01 -0.21 -0.04 0.93 0.47 2gzfA1 ILE 7 HD13 -0.81 0.01 -0.15 -0.04 0.88 -0.11 2gzfA1 SER 8 H 0.04 0.07 -0.31 -0.55 8.46 7.71 2gzfA1 SER 8 HA 0.07 0.25 0.59 -0.75 4.49 4.65 2gzfA1 SER 8 HB2 0.03 -0.01 0.05 -0.04 3.95 3.97 2gzfA1 SER 8 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 2gzfA1 ASP 9 H 0.13 0.43 -0.39 -0.55 8.40 8.02 2gzfA1 ASP 9 HA 0.04 0.10 0.69 -0.75 4.63 4.70 2gzfA1 ASP 9 HB2 0.02 0.23 0.14 -0.04 2.71 3.07 2gzfA1 ASP 9 HB3 -0.09 0.03 0.11 -0.04 2.70 2.71 2gzfA1 TYR 10 H 0.32 0.45 -0.32 -0.55 8.29 8.20 2gzfA1 TYR 10 HA 0.12 0.09 0.82 -0.75 4.56 4.83 2gzfA1 TYR 10 HB2 0.29 0.25 0.18 -0.04 3.06 3.74 2gzfA1 TYR 10 HB3 0.25 0.05 -0.05 -0.04 2.98 3.20 2gzfA1 TYR 10 HD2 0.19 -0.07 -0.18 -0.04 7.15 7.05 2gzfA1 TYR 10 HE2 0.21 0.03 -0.17 -0.04 6.85 6.88 2gzfA1 THR 11 H 0.13 0.12 0.16 -0.55 8.28 8.14 2gzfA1 THR 11 HA 0.10 0.39 0.79 -0.75 4.39 4.91 2gzfA1 THR 11 HB 0.02 0.04 0.18 -0.04 4.32 4.52 2gzfA1 THR 11 HG23 0.05 0.05 0.05 -0.04 1.22 1.32 2gzfA1 GLU 12 H -0.13 0.28 0.15 -0.55 8.60 8.35 2gzfA1 GLU 12 HA -1.44 0.13 0.48 -0.75 4.29 2.70 2gzfA1 GLU 12 HB2 -0.26 0.09 0.15 -0.04 2.09 2.03 2gzfA1 GLU 12 HB3 -0.16 -0.04 0.11 -0.04 1.99 1.86 2gzfA1 GLU 12 HG2 -0.18 -0.04 -0.12 -0.04 2.34 1.96 2gzfA1 GLU 12 HG3 -0.53 0.03 0.04 -0.04 2.34 1.85 2gzfA1 ALA 13 H -0.08 0.12 -0.11 -0.55 8.40 7.79 2gzfA1 ALA 13 HA -0.04 0.09 0.35 -0.75 4.34 3.98 2gzfA1 ALA 13 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2gzfA1 GLU 14 H 0.05 0.04 -0.26 -0.55 8.60 7.88 2gzfA1 GLU 14 HA 0.10 0.08 0.55 -0.75 4.29 4.25 2gzfA1 GLU 14 HB2 0.26 0.02 0.18 -0.04 2.09 2.50 2gzfA1 GLU 14 HB3 0.34 0.07 0.02 -0.04 1.99 2.38 2gzfA1 GLU 14 HG2 0.07 0.06 0.06 -0.04 2.34 2.49 2gzfA1 GLU 14 HG3 0.06 -0.08 0.04 -0.04 2.34 2.32 2gzfA1 PHE 15 H 0.13 0.54 -0.18 -0.55 8.34 8.28 2gzfA1 PHE 15 HA -0.29 0.04 0.42 -0.75 4.62 4.03 2gzfA1 PHE 15 HB2 -0.18 0.08 0.08 -0.04 3.15 3.09 2gzfA1 PHE 15 HB3 -0.38 0.07 0.12 -0.04 3.06 2.83 2gzfA1 PHE 15 HD2 -0.47 -0.01 -0.06 -0.04 7.28 6.71 2gzfA1 PHE 15 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.24 2gzfA1 PHE 15 HZ -0.38 0.03 -0.02 -0.04 7.32 6.91 2gzfA1 LEU 16 H -0.02 0.64 -0.11 -0.55 8.37 8.33 2gzfA1 LEU 16 HA -0.07 0.01 0.40 -0.75 4.35 3.93 2gzfA1 LEU 16 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 2gzfA1 LEU 16 HB3 -0.03 0.12 0.12 -0.04 1.64 1.80 2gzfA1 LEU 16 HG -0.04 0.01 -0.20 -0.04 1.64 1.37 2gzfA1 LEU 16 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2gzfA1 LEU 16 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 2gzfA1 GLN 17 H -0.02 0.41 -0.31 -0.55 8.47 8.00 2gzfA1 GLN 17 HA -0.04 -0.00 0.49 -0.75 4.36 4.05 2gzfA1 GLN 17 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 2gzfA1 GLN 17 HB3 0.03 0.21 0.21 -0.04 2.02 2.43 2gzfA1 GLN 17 HG2 0.02 0.02 -0.24 -0.04 2.40 2.16 2gzfA1 GLN 17 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.32 2gzfA1 GLN 17 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2gzfA1 GLN 17 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2gzfA1 LEU 18 H -0.09 0.46 -0.10 -0.55 8.37 8.09 2gzfA1 LEU 18 HA -0.03 0.01 0.43 -0.75 4.35 4.01 2gzfA1 LEU 18 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 2gzfA1 LEU 18 HB3 -0.44 0.18 0.22 -0.04 1.64 1.56 2gzfA1 LEU 18 HG -0.16 -0.02 -0.32 -0.04 1.64 1.10 2gzfA1 LEU 18 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 2gzfA1 LEU 18 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 2gzfA1 VAL 19 H -0.32 0.57 -0.09 -0.55 8.24 7.85 2gzfA1 VAL 19 HA -0.31 0.01 0.35 -0.75 4.13 3.43 2gzfA1 VAL 19 HB -0.19 0.06 0.15 -0.04 2.12 2.11 2gzfA1 VAL 19 HG13 -0.19 -0.01 -0.05 -0.04 0.97 0.68 2gzfA1 VAL 19 HG23 -0.38 0.03 -0.01 -0.04 0.95 0.55 2gzfA1 THR 20 H -0.12 0.60 -0.17 -0.55 8.28 8.03 2gzfA1 THR 20 HA -0.10 -0.03 0.45 -0.75 4.39 3.95 2gzfA1 THR 20 HB -0.06 0.13 0.21 -0.04 4.32 4.55 2gzfA1 THR 20 HG23 -0.05 -0.02 -0.05 -0.04 1.22 1.06 2gzfA1 THR 21 H -0.07 0.57 -0.14 -0.55 8.28 8.09 2gzfA1 THR 21 HA -0.04 -0.01 0.41 -0.75 4.39 3.99 2gzfA1 THR 21 HB -0.04 0.18 0.18 -0.04 4.32 4.60 2gzfA1 THR 21 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 2gzfA1 ILE 22 H -0.11 0.51 -0.18 -0.55 8.25 7.91 2gzfA1 ILE 22 HA -0.04 -0.04 0.40 -0.75 4.18 3.75 2gzfA1 ILE 22 HB -0.26 0.12 0.16 -0.04 1.89 1.87 2gzfA1 ILE 22 HG12 -0.03 -0.08 -0.07 -0.04 1.49 1.28 2gzfA1 ILE 22 HG13 -0.08 0.15 0.03 -0.04 1.21 1.27 2gzfA1 ILE 22 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.59 2gzfA1 ILE 22 HD13 -0.14 -0.01 -0.16 -0.04 0.88 0.52 2gzfA1 CYS 23 H -0.17 0.69 0.03 -0.55 8.50 8.51 2gzfA1 CYS 23 HA -0.20 0.04 0.36 -0.75 4.58 4.02 2gzfA1 CYS 23 HB2 -0.13 0.01 0.16 -0.04 2.97 2.97 2gzfA1 CYS 23 HB3 -0.14 -0.03 0.11 -0.04 2.97 2.87 2gzfA1 ASN 24 H -0.07 0.42 -0.36 -0.55 8.53 7.98 2gzfA1 ASN 24 HA -0.03 0.11 0.58 -0.75 4.76 4.66 2gzfA1 ASN 24 HB2 -0.04 0.08 0.09 -0.04 2.88 2.97 2gzfA1 ASN 24 HB3 -0.03 -0.06 0.11 -0.04 2.79 2.77 2gzfA1 ASN 24 HD21 -0.04 -0.10 -0.00 -0.04 7.03 6.85 2gzfA1 ASN 24 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.59 2gzfA1 ALA 25 H -0.02 0.50 -0.40 -0.55 8.40 7.94 2gzfA1 ALA 25 HA 0.01 0.00 0.32 -0.75 4.34 3.91 2gzfA1 ALA 25 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 2gzfA1 ASP 26 H -0.02 0.60 -0.13 -0.55 8.40 8.30 2gzfA1 ASP 26 HA -0.01 0.13 0.37 -0.75 4.63 4.36 2gzfA1 ASP 26 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.68 2gzfA1 ASP 26 HB3 -0.02 -0.05 0.20 -0.04 2.70 2.79 2gzfA1 THR 27 H -0.00 0.68 0.05 -0.55 8.28 8.46 2gzfA1 THR 27 HA -0.00 0.16 0.81 -0.75 4.39 4.60 2gzfA1 THR 27 HB 0.00 -0.20 0.05 -0.04 4.32 4.13 2gzfA1 THR 27 HG23 0.01 0.01 -0.38 -0.04 1.22 0.81 2gzfA1 SER 28 H -0.00 0.11 0.14 -0.55 8.46 8.17 2gzfA1 SER 28 HA -0.00 0.20 0.58 -0.75 4.49 4.52 2gzfA1 SER 28 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2gzfA1 SER 28 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2gzfA1 SER 29 H 0.00 0.13 -0.07 -0.55 8.46 7.97 2gzfA1 SER 29 HA -0.00 0.24 0.62 -0.75 4.49 4.60 2gzfA1 SER 29 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 2gzfA1 SER 29 HB3 0.00 0.20 -0.14 -0.04 3.93 3.94 2gzfA1 GLU 30 H -0.00 0.25 0.14 -0.55 8.60 8.45 2gzfA1 GLU 30 HA -0.00 0.15 0.56 -0.75 4.29 4.24 2gzfA1 GLU 30 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2gzfA1 GLU 30 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.06 2gzfA1 GLU 30 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.13 2gzfA1 GLU 30 HG3 -0.02 0.03 0.07 -0.04 2.34 2.39 2gzfA1 GLU 31 H 0.00 0.11 -0.13 -0.55 8.60 8.04 2gzfA1 GLU 31 HA 0.01 0.10 0.33 -0.75 4.29 3.97 2gzfA1 GLU 31 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 2gzfA1 GLU 31 HB3 0.01 0.08 -0.03 -0.04 1.99 2.00 2gzfA1 GLU 31 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 2gzfA1 GLU 31 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2gzfA1 GLU 32 H 0.01 0.05 -0.32 -0.55 8.60 7.78 2gzfA1 GLU 32 HA 0.01 0.09 0.43 -0.75 4.29 4.07 2gzfA1 GLU 32 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2gzfA1 GLU 32 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 2gzfA1 GLU 32 HG2 0.01 0.07 -0.08 -0.04 2.34 2.29 2gzfA1 GLU 32 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2gzfA1 LEU 33 H 0.01 0.34 -0.20 -0.55 8.37 7.98 2gzfA1 LEU 33 HA 0.03 0.04 0.36 -0.75 4.35 4.03 2gzfA1 LEU 33 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 2gzfA1 LEU 33 HB3 0.01 0.08 0.18 -0.04 1.64 1.88 2gzfA1 LEU 33 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 2gzfA1 LEU 33 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2gzfA1 LEU 33 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2gzfA1 VAL 34 H 0.02 0.62 -0.04 -0.55 8.24 8.29 2gzfA1 VAL 34 HA 0.04 0.02 0.42 -0.75 4.13 3.86 2gzfA1 VAL 34 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2gzfA1 VAL 34 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.91 2gzfA1 VAL 34 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 2gzfA1 LYS 35 H 0.03 0.46 -0.25 -0.55 8.42 8.11 2gzfA1 LYS 35 HA 0.06 0.01 0.41 -0.75 4.32 4.05 2gzfA1 LYS 35 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 2gzfA1 LYS 35 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.76 2gzfA1 LYS 35 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2gzfA1 LYS 35 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 2gzfA1 LYS 35 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 2gzfA1 LYS 35 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2gzfA1 LYS 35 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2gzfA1 LYS 35 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2gzfA1 LEU 36 H 0.06 0.50 -0.12 -0.55 8.37 8.26 2gzfA1 LEU 36 HA 0.13 0.02 0.52 -0.75 4.35 4.27 2gzfA1 LEU 36 HB2 0.05 0.14 0.16 -0.04 1.64 1.95 2gzfA1 LEU 36 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.62 2gzfA1 LEU 36 HG 0.03 0.11 0.05 -0.04 1.64 1.79 2gzfA1 LEU 36 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.78 2gzfA1 LEU 36 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 2gzfA1 VAL 37 H 0.09 0.56 -0.15 -0.55 8.24 8.19 2gzfA1 VAL 37 HA 0.11 -0.00 0.39 -0.75 4.13 3.87 2gzfA1 VAL 37 HB 0.11 0.13 0.20 -0.04 2.12 2.52 2gzfA1 VAL 37 HG13 0.17 -0.02 -0.08 -0.04 0.97 1.00 2gzfA1 VAL 37 HG23 0.15 0.04 0.02 -0.04 0.95 1.12 2gzfA1 THR 38 H 0.12 0.62 -0.06 -0.55 8.28 8.41 2gzfA1 THR 38 HA 0.12 -0.03 0.46 -0.75 4.39 4.18 2gzfA1 THR 38 HB 0.11 0.15 0.17 -0.04 4.32 4.71 2gzfA1 THR 38 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 2gzfA1 HIS 39 H 0.23 0.59 -0.17 -0.55 8.41 8.52 2gzfA1 HIS 39 HA 0.10 0.02 0.44 -0.75 4.63 4.45 2gzfA1 HIS 39 HB2 0.09 0.02 0.11 -0.04 3.26 3.45 2gzfA1 HIS 39 HB3 0.11 0.11 0.20 -0.04 3.20 3.58 2gzfA1 HIS 39 HD2 0.16 -0.02 -0.09 -0.04 6.97 6.97 2gzfA1 HIS 39 HE1 0.16 0.34 -0.05 -0.04 7.75 8.16 2gzfA1 PHE 40 H 0.28 0.67 -0.11 -0.55 8.34 8.63 2gzfA1 PHE 40 HA -0.03 -0.03 0.40 -0.75 4.62 4.20 2gzfA1 PHE 40 HB2 -0.04 0.01 0.08 -0.04 3.15 3.15 2gzfA1 PHE 40 HB3 0.02 0.19 0.20 -0.04 3.06 3.43 2gzfA1 PHE 40 HD2 -0.13 0.02 -0.14 -0.04 7.28 6.99 2gzfA1 PHE 40 HE2 0.00 0.03 -0.13 -0.04 7.38 7.25 2gzfA1 PHE 40 HZ -0.02 0.01 -0.12 -0.04 7.32 7.15 2gzfA1 GLU 41 H 0.21 0.56 -0.21 -0.55 8.60 8.61 2gzfA1 GLU 41 HA -0.09 -0.05 0.29 -0.75 4.29 3.68 2gzfA1 GLU 41 HB2 0.09 0.17 0.13 -0.04 2.09 2.44 2gzfA1 GLU 41 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 2gzfA1 GLU 41 HG2 0.20 -0.19 -0.14 -0.04 2.34 2.18 2gzfA1 GLU 41 HG3 0.28 0.29 0.01 -0.04 2.34 2.88 2gzfA1 GLU 42 H 0.01 0.53 -0.16 -0.55 8.60 8.44 2gzfA1 GLU 42 HA -0.01 0.02 0.54 -0.75 4.29 4.09 2gzfA1 GLU 42 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 2gzfA1 GLU 42 HB3 0.04 -0.01 0.02 -0.04 1.99 1.99 2gzfA1 GLU 42 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2gzfA1 GLU 42 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 2gzfA1 MET 43 H -0.17 0.57 -0.15 -0.55 8.47 8.17 2gzfA1 MET 43 HA -0.06 -0.01 0.43 -0.75 4.52 4.13 2gzfA1 MET 43 HB2 -0.11 0.07 0.13 -0.04 2.15 2.20 2gzfA1 MET 43 HB3 -0.07 -0.13 -0.06 -0.04 2.03 1.72 2gzfA1 MET 43 HG2 -0.62 0.32 -0.06 -0.04 2.63 2.24 2gzfA1 MET 43 HG3 -0.18 -0.08 -0.16 -0.04 2.56 2.10 2gzfA1 MET 43 HE3 0.06 0.06 -0.26 -0.04 2.10 1.91 2gzfA1 THR 44 H -0.31 0.59 0.00 -0.55 8.28 8.01 2gzfA1 THR 44 HA -0.22 0.03 0.29 -0.75 4.39 3.74 2gzfA1 THR 44 HB -0.21 -0.04 0.06 -0.04 4.32 4.09 2gzfA1 THR 44 HG23 -0.78 0.07 0.03 -0.04 1.22 0.50 2gzfA1 GLU 45 H -0.11 0.38 -0.31 -0.55 8.60 8.01 2gzfA1 GLU 45 HA -0.04 0.08 0.27 -0.75 4.29 3.84 2gzfA1 GLU 45 HB2 0.18 0.16 0.16 -0.04 2.09 2.55 2gzfA1 GLU 45 HB3 0.09 -0.08 0.19 -0.04 1.99 2.15 2gzfA1 GLU 45 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2gzfA1 GLU 45 HG3 -0.00 0.14 -0.39 -0.04 2.34 2.05 2gzfA1 HIS 46 H -0.21 -0.02 -0.33 -0.55 8.41 7.31 2gzfA1 HIS 46 HA -1.57 0.21 0.40 -0.75 4.63 2.92 2gzfA1 HIS 46 HB2 -0.61 0.09 -0.01 -0.04 3.26 2.70 2gzfA1 HIS 46 HB3 -0.38 -0.09 0.05 -0.04 3.20 2.74 2gzfA1 HIS 46 HD2 -0.58 0.06 -0.02 -0.04 6.97 6.38 2gzfA1 HIS 46 HE1 -0.25 0.02 -0.03 -0.04 7.75 7.45 2gzfA1 PRO 47 HA -0.09 0.11 0.40 -0.51 4.44 4.36 2gzfA1 PRO 47 HB2 -0.12 -0.02 -0.02 -0.04 2.28 2.08 2gzfA1 PRO 47 HB3 -0.05 0.03 0.08 -0.04 2.02 2.03 2gzfA1 PRO 47 HG2 -0.13 0.03 0.08 -0.04 2.03 1.98 2gzfA1 PRO 47 HG3 -0.05 0.09 0.11 -0.04 2.03 2.15 2gzfA1 PRO 47 HD2 -1.93 0.04 0.20 -0.04 3.68 1.94 2gzfA1 PRO 47 HD3 -1.03 0.31 0.27 -0.04 3.65 3.16 2gzfA1 SER 48 H 0.46 0.08 -0.36 -0.55 8.46 8.09 2gzfA1 SER 48 HA 0.03 0.14 0.47 -0.75 4.49 4.38 2gzfA1 SER 48 HB2 -0.17 0.01 -0.08 -0.04 3.95 3.68 2gzfA1 SER 48 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.78 2gzfA1 GLY 49 H 0.01 0.45 -0.33 -0.55 8.43 8.01 2gzfA1 GLY 49 HA2 0.06 0.11 0.28 -0.51 4.01 3.95 2gzfA1 GLY 49 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 2gzfA1 SER 50 H 0.13 0.18 0.17 -0.55 8.46 8.40 2gzfA1 SER 50 HA 0.18 0.07 0.40 -0.75 4.49 4.38 2gzfA1 SER 50 HB2 0.40 0.00 0.10 -0.04 3.95 4.42 2gzfA1 SER 50 HB3 0.20 0.03 0.08 -0.04 3.93 4.20 2gzfA1 ASP 51 H 0.12 0.53 -0.26 -0.55 8.40 8.24 2gzfA1 ASP 51 HA 0.30 -0.04 0.45 -0.75 4.63 4.59 2gzfA1 ASP 51 HB2 0.06 0.13 0.05 -0.04 2.71 2.91 2gzfA1 ASP 51 HB3 0.12 0.16 0.01 -0.04 2.70 2.95 2gzfA1 LEU 52 H 0.03 0.45 -0.50 -0.55 8.37 7.80 2gzfA1 LEU 52 HA -0.07 0.03 0.24 -0.75 4.35 3.79 2gzfA1 LEU 52 HB2 0.12 0.03 -0.04 -0.04 1.64 1.71 2gzfA1 LEU 52 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2gzfA1 LEU 52 HG -0.22 0.06 -0.12 -0.04 1.64 1.32 2gzfA1 LEU 52 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.56 2gzfA1 LEU 52 HD23 -0.52 -0.01 -0.09 -0.04 0.89 0.22 2gzfA1 ILE 53 H -0.16 0.22 -0.37 -0.55 8.25 7.40 2gzfA1 ILE 53 HA -0.41 0.11 0.55 -0.75 4.18 3.68 2gzfA1 ILE 53 HB -0.73 0.08 0.11 -0.04 1.89 1.32 2gzfA1 ILE 53 HG12 -0.69 0.01 -0.06 -0.04 1.49 0.71 2gzfA1 ILE 53 HG13 -0.74 -0.08 -0.11 -0.04 1.21 0.24 2gzfA1 ILE 53 HG23 -1.24 -0.01 -0.12 -0.04 0.93 -0.48 2gzfA1 ILE 53 HD13 -1.15 -0.02 -0.03 -0.04 0.88 -0.36 2gzfA1 PHE 54 H -0.02 0.22 -0.06 -0.55 8.34 7.92 2gzfA1 PHE 54 HA -0.24 0.21 0.67 -0.75 4.62 4.50 2gzfA1 PHE 54 HB2 0.06 -0.01 -0.03 -0.04 3.15 3.12 2gzfA1 PHE 54 HB3 -0.38 -0.02 0.02 -0.04 3.06 2.64 2gzfA1 PHE 54 HD2 -0.07 0.07 -0.02 -0.04 7.28 7.21 2gzfA1 PHE 54 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.22 2gzfA1 PHE 54 HZ -0.08 -0.00 -0.06 -0.04 7.32 7.13 2gzfA1 TYR 55 H 0.10 0.44 -0.04 -0.55 8.29 8.23 2gzfA1 TYR 55 HA 0.03 0.16 0.78 -0.75 4.56 4.77 2gzfA1 TYR 55 HB2 0.04 -0.11 0.13 -0.04 3.06 3.08 2gzfA1 TYR 55 HB3 0.03 -0.01 0.08 -0.04 2.98 3.04 2gzfA1 TYR 55 HD2 0.07 -0.04 -0.10 -0.04 7.15 7.04 2gzfA1 TYR 55 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.71 2gzfA1 PRO 56 HA 0.00 0.01 0.29 -0.51 4.44 4.23 2gzfA1 PRO 56 HB2 -0.01 0.10 -0.13 -0.04 2.28 2.21 2gzfA1 PRO 56 HB3 -0.04 0.05 -0.09 -0.04 2.02 1.90 2gzfA1 PRO 56 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.88 2gzfA1 PRO 56 HG3 -0.05 -0.00 -0.05 -0.04 2.03 1.88 2gzfA1 PRO 56 HD2 -0.08 0.14 -0.07 -0.04 3.68 3.63 2gzfA1 PRO 56 HD3 -0.09 0.17 -0.33 -0.04 3.65 3.36 2gzfA1 LYS 57 H 0.02 0.05 0.11 -0.55 8.42 8.05 2gzfA1 LYS 57 HA 0.04 0.10 0.67 -0.75 4.32 4.37 2gzfA1 LYS 57 HB2 0.03 -0.04 0.07 -0.04 1.87 1.90 2gzfA1 LYS 57 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 2gzfA1 LYS 57 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 2gzfA1 LYS 57 HG3 0.04 0.01 0.03 -0.04 1.46 1.49 2gzfA1 LYS 57 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2gzfA1 LYS 57 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 2gzfA1 LYS 57 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2gzfA1 LYS 57 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 2gzfA1 GLU 58 H 0.03 0.10 0.12 -0.55 8.60 8.30 2gzfA1 GLU 58 HA 0.02 0.04 0.32 -0.75 4.29 3.91 2gzfA1 GLU 58 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 2gzfA1 GLU 58 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2gzfA1 GLU 58 HG2 0.02 0.02 0.05 -0.04 2.34 2.38 2gzfA1 GLU 58 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 2gzfA1 GLY 59 H 0.01 0.13 0.13 -0.55 8.43 8.15 2gzfA1 GLY 59 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2gzfA1 GLY 59 HA3 0.02 0.13 0.63 -0.51 4.01 4.28 2gzfA1 ASP 60 H 0.01 0.70 -0.28 -0.55 8.40 8.28 2gzfA1 ASP 60 HA 0.02 0.02 0.52 -0.75 4.63 4.44 2gzfA1 ASP 60 HB2 0.01 0.17 0.07 -0.04 2.71 2.91 2gzfA1 ASP 60 HB3 -0.00 0.01 -0.10 -0.04 2.70 2.57 2gzfA1 ASP 61 H 0.01 0.14 0.14 -0.55 8.40 8.14 2gzfA1 ASP 61 HA -0.01 0.09 0.68 -0.75 4.63 4.63 2gzfA1 ASP 61 HB2 0.00 0.09 0.11 -0.04 2.71 2.88 2gzfA1 ASP 61 HB3 0.01 0.01 0.24 -0.04 2.70 2.91 2gzfA1 ASP 62 H -0.04 0.20 0.10 -0.55 8.40 8.12 2gzfA1 ASP 62 HA -0.07 0.23 0.70 -0.75 4.63 4.74 2gzfA1 ASP 62 HB2 -0.13 0.17 0.13 -0.04 2.71 2.84 2gzfA1 ASP 62 HB3 -0.07 0.01 -0.07 -0.04 2.70 2.53 2gzfA1 SER 63 H -0.04 -0.04 -0.23 -0.55 8.46 7.60 2gzfA1 SER 63 HA -0.07 0.24 0.67 -0.75 4.49 4.58 2gzfA1 SER 63 HB2 -0.04 0.07 0.13 -0.04 3.95 4.08 2gzfA1 SER 63 HB3 -0.03 0.06 0.10 -0.04 3.93 4.02 2gzfA1 PRO 64 HA -0.09 0.14 0.36 -0.51 4.44 4.34 2gzfA1 PRO 64 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 2gzfA1 PRO 64 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.94 2gzfA1 PRO 64 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 2gzfA1 PRO 64 HG3 -0.10 0.14 0.06 -0.04 2.03 2.09 2gzfA1 PRO 64 HD2 -0.05 0.05 0.20 -0.04 3.68 3.84 2gzfA1 PRO 64 HD3 -0.07 0.23 0.23 -0.04 3.65 4.00 2gzfA1 SER 65 H -0.02 0.14 -0.17 -0.55 8.46 7.86 2gzfA1 SER 65 HA 0.01 0.09 0.51 -0.75 4.49 4.34 2gzfA1 SER 65 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2gzfA1 SER 65 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2gzfA1 GLY 66 H -0.01 0.04 -0.33 -0.55 8.43 7.59 2gzfA1 GLY 66 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 2gzfA1 GLY 66 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 2gzfA1 ILE 67 H -0.01 0.54 -0.19 -0.55 8.25 8.04 2gzfA1 ILE 67 HA 0.03 0.05 0.39 -0.75 4.18 3.89 2gzfA1 ILE 67 HB -0.03 0.04 0.07 -0.04 1.89 1.93 2gzfA1 ILE 67 HG12 -0.09 0.13 -0.07 -0.04 1.49 1.43 2gzfA1 ILE 67 HG13 -0.07 0.03 -0.01 -0.04 1.21 1.12 2gzfA1 ILE 67 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 2gzfA1 ILE 67 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.50 2gzfA1 VAL 68 H 0.09 0.53 -0.10 -0.55 8.24 8.21 2gzfA1 VAL 68 HA 0.37 0.02 0.47 -0.75 4.13 4.23 2gzfA1 VAL 68 HB 0.10 0.07 0.16 -0.04 2.12 2.41 2gzfA1 VAL 68 HG13 0.18 -0.02 -0.10 -0.04 0.97 0.99 2gzfA1 VAL 68 HG23 0.17 0.04 0.01 -0.04 0.95 1.13 2gzfA1 ASN 69 H 0.10 0.61 -0.14 -0.55 8.53 8.54 2gzfA1 ASN 69 HA 0.12 -0.03 0.43 -0.75 4.76 4.53 2gzfA1 ASN 69 HB2 0.06 -0.04 0.11 -0.04 2.88 2.98 2gzfA1 ASN 69 HB3 0.06 0.16 0.19 -0.04 2.79 3.16 2gzfA1 ASN 69 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2gzfA1 ASN 69 HD22 0.06 -0.03 0.04 -0.04 7.74 7.78 2gzfA1 THR 70 H 0.09 0.57 -0.12 -0.55 8.28 8.27 2gzfA1 THR 70 HA 0.11 -0.01 0.40 -0.75 4.39 4.14 2gzfA1 THR 70 HB 0.06 0.16 0.20 -0.04 4.32 4.69 2gzfA1 THR 70 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.08 2gzfA1 VAL 71 H 0.15 0.62 -0.11 -0.55 8.24 8.35 2gzfA1 VAL 71 HA 0.19 0.00 0.46 -0.75 4.13 4.03 2gzfA1 VAL 71 HB 0.22 0.10 0.20 -0.04 2.12 2.61 2gzfA1 VAL 71 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.64 2gzfA1 VAL 71 HG23 0.15 0.01 0.01 -0.04 0.95 1.09 2gzfA1 LYS 72 H 0.16 0.77 -0.01 -0.55 8.42 8.79 2gzfA1 LYS 72 HA -0.08 -0.01 0.38 -0.75 4.32 3.85 2gzfA1 LYS 72 HB2 0.32 0.04 0.12 -0.04 1.87 2.31 2gzfA1 LYS 72 HB3 0.14 0.07 0.16 -0.04 1.79 2.11 2gzfA1 LYS 72 HG2 0.07 0.01 -0.08 -0.04 1.46 1.42 2gzfA1 LYS 72 HG3 0.14 -0.07 0.06 -0.04 1.46 1.55 2gzfA1 LYS 72 HD2 0.27 -0.06 -0.01 -0.04 1.69 1.85 2gzfA1 LYS 72 HD3 0.13 0.02 -0.01 -0.04 1.68 1.78 2gzfA1 LYS 72 HE2 0.09 0.03 -0.02 -0.04 2.99 3.05 2gzfA1 LYS 72 HE3 0.19 -0.03 0.01 -0.04 2.99 3.11 2gzfA1 GLN 73 H 0.12 0.75 -0.10 -0.55 8.47 8.70 2gzfA1 GLN 73 HA 0.04 -0.00 0.43 -0.75 4.36 4.07 2gzfA1 TRP 74 H 0.29 0.56 -0.15 -0.55 7.97 8.13 2gzfA1 TRP 74 HA 0.00 -0.01 0.38 -0.75 4.62 4.24 2gzfA1 TRP 74 HB2 0.16 0.00 0.12 -0.04 3.23 3.48 2gzfA1 TRP 74 HB3 0.13 0.06 0.17 -0.04 3.23 3.56 2gzfA1 TRP 74 HD1 -0.05 -0.03 0.02 -0.04 7.22 7.12 2gzfA1 TRP 74 HE1 -0.22 -0.02 0.02 -0.04 10.20 9.93 2gzfA1 TRP 74 HE3 -0.05 0.06 -0.16 -0.04 7.59 7.40 2gzfA1 TRP 74 HZ2 -0.17 -0.03 0.04 -0.04 7.44 7.24 2gzfA1 TRP 74 HZ3 -0.10 0.16 -0.07 -0.04 7.13 7.08 2gzfA1 TRP 74 HH2 -0.11 0.09 -0.00 -0.04 7.19 7.13 2gzfA1 ARG 75 H 0.18 0.60 -0.06 -0.55 8.46 8.64 2gzfA1 ARG 75 HA -0.33 0.03 0.39 -0.75 4.34 3.67 2gzfA1 ARG 75 HB2 -0.11 0.03 0.12 -0.04 1.90 1.89 2gzfA1 ARG 75 HB3 -0.14 0.09 -0.08 -0.04 1.80 1.63 2gzfA1 ARG 75 HG2 0.27 0.02 0.05 -0.04 1.67 1.96 2gzfA1 ARG 75 HG3 0.28 0.03 0.10 -0.04 1.67 2.04 2gzfA1 ARG 75 HD2 -0.08 0.06 0.08 -0.04 3.22 3.25 2gzfA1 ARG 75 HD3 -0.30 -0.13 -0.04 -0.04 3.22 2.71 2gzfA1 ALA 76 H -0.09 0.47 -0.22 -0.55 8.40 8.02 2gzfA1 ALA 76 HA -0.12 0.06 0.38 -0.75 4.34 3.90 2gzfA1 ALA 76 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.44 2gzfA1 ALA 77 H -0.18 0.54 -0.15 -0.55 8.40 8.05 2gzfA1 ALA 77 HA -0.14 -0.00 0.36 -0.75 4.34 3.81 2gzfA1 ALA 77 HB3 -0.15 -0.01 0.13 -0.04 1.41 1.33 2gzfA1 ASN 78 H -0.48 0.35 -0.45 -0.55 8.53 7.40 2gzfA1 ASN 78 HA -0.35 0.15 0.91 -0.75 4.76 4.72 2gzfA1 ASN 78 HB2 -1.60 0.13 0.11 -0.04 2.88 1.48 2gzfA1 ASN 78 HB3 -0.75 -0.07 0.20 -0.04 2.79 2.13 2gzfA1 ASN 78 HD21 -0.60 -0.11 -0.04 -0.04 7.03 6.24 2gzfA1 ASN 78 HD22 -1.35 0.62 0.13 -0.04 7.74 7.09 2gzfA1 GLY 79 H -0.23 0.31 -0.17 -0.55 8.43 7.79 2gzfA1 GLY 79 HA2 -0.13 -0.01 0.28 -0.51 4.01 3.64 2gzfA1 GLY 79 HA3 -0.14 -0.00 0.24 -0.51 4.01 3.60 2gzfA1 LYS 80 H -0.24 0.43 -0.11 -0.55 8.42 7.95 2gzfA1 LYS 80 HA -0.10 0.04 0.63 -0.75 4.32 4.14 2gzfA1 LYS 80 HB2 -0.17 -0.03 0.07 -0.04 1.87 1.70 2gzfA1 LYS 80 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.74 2gzfA1 LYS 80 HG2 -0.32 0.15 -0.15 -0.04 1.46 1.11 2gzfA1 LYS 80 HG3 -0.11 0.01 0.00 -0.04 1.46 1.32 2gzfA1 LYS 80 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2gzfA1 LYS 80 HD3 -0.08 0.00 -0.08 -0.04 1.68 1.48 2gzfA1 LYS 80 HE2 -0.05 0.06 0.02 -0.04 2.99 2.98 2gzfA1 LYS 80 HE3 0.15 0.04 0.02 -0.04 2.99 3.15 2gzfA1 SER 81 H -0.07 0.05 0.16 -0.55 8.46 8.06 2gzfA1 SER 81 HA -0.07 0.06 0.51 -0.75 4.49 4.23 2gzfA1 SER 81 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 2gzfA1 SER 81 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 2gzfA1 GLY 82 H -0.08 0.08 0.09 -0.55 8.43 7.98 2gzfA1 GLY 82 HA2 -0.32 0.19 0.66 -0.51 4.01 4.03 2gzfA1 GLY 82 HA3 -0.14 0.00 0.30 -0.51 4.01 3.66 2gzfA1 PHE 83 H -0.24 0.03 0.08 -0.55 8.34 7.66 2gzfA1 PHE 83 HA 0.00 0.27 0.45 -0.75 4.62 4.59 2gzfA1 PHE 83 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 2gzfA1 PHE 83 HB3 0.04 -0.04 0.08 -0.04 3.06 3.09 2gzfA1 PHE 83 HD2 -0.02 0.15 -0.01 -0.04 7.28 7.36 2gzfA1 PHE 83 HE2 -0.53 -0.00 -0.01 -0.04 7.38 6.79 2gzfA1 PHE 83 HZ -0.36 0.01 -0.01 -0.04 7.32 6.92 2gzfA1 LYS 84 H 0.24 0.65 0.16 -0.55 8.42 8.91 2gzfA1 LYS 84 HA 0.08 0.06 0.57 -0.75 4.32 4.28 2gzfA1 LYS 84 HB2 0.09 0.34 -0.12 -0.04 1.87 2.15 2gzfA1 LYS 84 HB3 0.11 -0.19 -0.36 -0.04 1.79 1.31 2gzfA1 LYS 84 HG2 0.05 -0.12 -0.18 -0.04 1.46 1.17 2gzfA1 LYS 84 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 2gzfA1 LYS 84 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 2gzfA1 LYS 84 HD3 0.04 0.09 0.01 -0.04 1.68 1.78 2gzfA1 LYS 84 HE2 0.05 0.06 -0.30 -0.04 2.99 2.76 2gzfA1 LYS 84 HE3 0.03 -0.13 -0.08 -0.04 2.99 2.77 2gzfA1 GLN 85 H 0.05 0.18 0.09 -0.55 8.47 8.24 2gzfA1 GLN 85 HA 0.04 0.05 0.19 -0.75 4.36 3.88 2gzfA1 GLN 85 HB2 0.05 0.15 0.25 -0.04 2.15 2.56 2gzfA1 GLN 85 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 2gzfA1 GLN 85 HG2 0.03 0.02 -0.06 -0.04 2.40 2.36 2gzfA1 GLN 85 HG3 0.04 -0.08 -0.41 -0.04 2.39 1.90 2gzfA1 GLN 85 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2gzfA1 GLN 85 HE22 0.02 0.03 -0.06 -0.04 7.69 7.65