============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 31.809 27.791 2.987 -99.200 -91.000 HIS 12 0.900 28.461 30.189 6.039 -99.200 -91.000 TYR 25 0.840 22.266 23.310 14.552 -99.200 -91.000 PHE 46 1.000 26.139 27.068 11.832 -99.200 -91.000 HIS 48 0.900 23.057 20.276 9.845 -99.200 -91.000 TYR 73 0.840 31.808 27.253 -9.413 -99.200 -91.000 TYR 76 0.840 26.381 19.222 -10.889 -99.200 -91.000 TYR 92 0.840 27.100 41.580 22.461 -99.200 -91.000 TYR 97 0.840 21.433 33.861 16.276 -99.200 -91.000 HIS 105 0.900 19.347 21.740 -5.799 -99.200 -91.000 TYR 115 0.840 37.443 27.922 -8.097 -99.200 -91.000 HIS 119 0.900 32.810 35.588 0.196 -99.200 -91.000 PHE 120 1.000 25.000 28.886 2.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2blzA1 LYS 1 HA 0.01 -0.07 0.20 -0.75 4.32 3.70 2blzA1 LYS 1 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 2blzA1 LYS 1 HB3 0.01 0.06 -0.06 -0.04 1.79 1.75 2blzA1 LYS 1 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2blzA1 LYS 1 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2blzA1 LYS 1 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2blzA1 LYS 1 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2blzA1 LYS 1 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2blzA1 LYS 1 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2blzA1 GLU 2 H 0.01 0.08 0.08 -0.55 8.60 8.22 2blzA1 GLU 2 HA 0.01 0.02 0.52 -0.75 4.29 4.08 2blzA1 GLU 2 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2blzA1 GLU 2 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 2blzA1 GLU 2 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 2blzA1 GLU 2 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 2blzA1 THR 3 H 0.01 0.09 0.19 -0.55 8.28 8.02 2blzA1 THR 3 HA 0.01 0.20 0.59 -0.75 4.39 4.43 2blzA1 THR 3 HB 0.00 -0.03 0.18 -0.04 4.32 4.43 2blzA1 THR 3 HG23 0.01 0.05 0.10 -0.04 1.22 1.34 2blzA1 ALA 4 H -0.01 0.19 0.17 -0.55 8.40 8.21 2blzA1 ALA 4 HA 0.00 0.14 0.50 -0.75 4.34 4.23 2blzA1 ALA 4 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 2blzA1 ALA 5 H -0.01 0.06 -0.11 -0.55 8.40 7.78 2blzA1 ALA 5 HA -0.00 0.35 0.44 -0.75 4.34 4.37 2blzA1 ALA 5 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2blzA1 ALA 6 H 0.02 0.01 -0.28 -0.55 8.40 7.61 2blzA1 ALA 6 HA 0.05 0.06 0.49 -0.75 4.34 4.19 2blzA1 ALA 6 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2blzA1 LYS 7 H 0.04 0.53 -0.22 -0.55 8.42 8.22 2blzA1 LYS 7 HA 0.01 0.04 0.50 -0.75 4.32 4.11 2blzA1 LYS 7 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2blzA1 LYS 7 HB3 0.05 0.11 0.15 -0.04 1.79 2.05 2blzA1 LYS 7 HG2 0.03 -0.00 -0.15 -0.04 1.46 1.29 2blzA1 LYS 7 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 2blzA1 LYS 7 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 2blzA1 LYS 7 HD3 0.06 0.01 0.00 -0.04 1.68 1.72 2blzA1 LYS 7 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 2blzA1 LYS 7 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2blzA1 PHE 8 H 0.18 0.54 -0.15 -0.55 8.34 8.36 2blzA1 PHE 8 HA 0.14 -0.00 0.39 -0.75 4.62 4.40 2blzA1 PHE 8 HB2 0.02 0.03 -0.06 -0.04 3.15 3.11 2blzA1 PHE 8 HB3 0.01 0.21 0.13 -0.04 3.06 3.37 2blzA1 PHE 8 HD2 0.09 -0.01 -0.45 -0.04 7.28 6.87 2blzA1 PHE 8 HE2 0.07 -0.03 -0.28 -0.04 7.38 7.10 2blzA1 PHE 8 HZ 0.14 -0.02 -0.14 -0.04 7.32 7.26 2blzA1 GLU 9 H 0.19 0.45 -0.19 -0.55 8.60 8.51 2blzA1 GLU 9 HA 0.12 -0.05 0.37 -0.75 4.29 3.97 2blzA1 GLU 9 HB2 0.07 0.12 0.21 -0.04 2.09 2.45 2blzA1 GLU 9 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 2blzA1 GLU 9 HG2 0.14 -0.10 0.04 -0.04 2.34 2.38 2blzA1 GLU 9 HG3 0.21 0.14 0.08 -0.04 2.34 2.73 2blzA1 ARG 10 H -0.00 0.52 -0.09 -0.55 8.46 8.33 2blzA1 ARG 10 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 2blzA1 ARG 10 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 2blzA1 ARG 10 HB3 -0.04 0.06 0.18 -0.04 1.80 1.96 2blzA1 ARG 10 HG2 -0.05 0.08 -0.21 -0.04 1.67 1.45 2blzA1 ARG 10 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.62 2blzA1 ARG 10 HD2 -0.02 0.14 -0.01 -0.04 3.22 3.29 2blzA1 ARG 10 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.07 2blzA1 GLN 11 H -0.21 0.58 -0.10 -0.55 8.47 8.19 2blzA1 GLN 11 HA -0.31 0.08 0.60 -0.75 4.36 3.97 2blzA1 GLN 11 HB2 -0.73 0.02 0.09 -0.04 2.15 1.49 2blzA1 GLN 11 HB3 -0.92 -0.09 0.04 -0.04 2.02 1.02 2blzA1 GLN 11 HG2 -0.21 0.01 0.01 -0.04 2.40 2.17 2blzA1 GLN 11 HG3 -0.16 0.15 0.08 -0.04 2.39 2.41 2blzA1 GLN 11 HE21 0.05 -0.06 -0.00 -0.04 6.97 6.91 2blzA1 GLN 11 HE22 -0.10 0.03 -0.05 -0.04 7.69 7.53 2blzA1 HIS 12 H -0.37 0.39 -0.17 -0.55 8.41 7.72 2blzA1 HIS 12 HA -0.56 0.35 1.13 -0.75 4.63 4.80 2blzA1 HIS 12 HB2 -1.25 0.08 0.01 -0.04 3.26 2.05 2blzA1 HIS 12 HB3 -0.57 -0.14 0.10 -0.04 3.20 2.55 2blzA1 HIS 12 HD2 -0.61 -0.01 -0.03 -0.04 6.97 6.27 2blzA1 HIS 12 HE1 -0.25 -0.08 0.07 -0.04 7.75 7.44 2blzA1 MET 13 H -0.04 0.59 0.15 -0.55 8.47 8.62 2blzA1 MET 13 HA 0.04 0.12 1.01 -0.75 4.52 4.94 2blzA1 MET 13 HB2 0.04 0.18 0.25 -0.04 2.15 2.58 2blzA1 MET 13 HB3 0.06 -0.12 0.06 -0.04 2.03 1.98 2blzA1 MET 13 HG2 0.09 0.04 -0.06 -0.04 2.63 2.67 2blzA1 MET 13 HG3 0.14 -0.08 0.04 -0.04 2.56 2.62 2blzA1 MET 13 HE3 0.08 -0.00 -0.14 -0.04 2.10 2.00 2blzA1 ASP 14 H 0.00 0.71 0.16 -0.55 8.40 8.72 2blzA1 ASP 14 HA -0.00 0.09 0.50 -0.75 4.63 4.47 2blzA1 ASP 14 HB2 -0.15 0.15 -0.09 -0.04 2.71 2.59 2blzA1 ASP 14 HB3 -0.17 -0.02 -0.04 -0.04 2.70 2.42 2blzA1 SER 15 H 0.03 0.18 0.00 -0.55 8.46 8.13 2blzA1 SER 15 HA 0.07 0.15 0.37 -0.75 4.49 4.33 2blzA1 SER 15 HB2 0.04 0.00 -0.01 -0.04 3.95 3.94 2blzA1 SER 15 HB3 0.04 -0.07 0.01 -0.04 3.93 3.87 2blzA1 SER 16 H 0.05 0.06 -0.45 -0.55 8.46 7.58 2blzA1 SER 16 HA 0.03 0.12 0.45 -0.75 4.49 4.33 2blzA1 SER 16 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2blzA1 SER 16 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 2blzA1 THR 17 H 0.13 0.29 -0.29 -0.55 8.28 7.86 2blzA1 THR 17 HA 0.01 0.15 0.75 -0.75 4.39 4.55 2blzA1 THR 17 HB -0.04 0.04 0.03 -0.04 4.32 4.32 2blzA1 THR 17 HG23 0.07 -0.02 -0.25 -0.04 1.22 0.98 2blzA1 SER 18 H -0.06 0.14 0.10 -0.55 8.46 8.10 2blzA1 SER 18 HA -0.03 0.19 0.61 -0.75 4.49 4.50 2blzA1 SER 18 HB2 -0.05 0.01 0.07 -0.04 3.95 3.94 2blzA1 SER 18 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 2blzA1 ALA 19 H -0.31 0.20 -0.12 -0.55 8.40 7.63 2blzA1 ALA 19 HA -0.91 0.08 0.39 -0.75 4.34 3.15 2blzA1 ALA 19 HB3 -0.21 0.04 -0.14 -0.04 1.41 1.07 2blzA1 ALA 20 H -0.49 0.15 0.02 -0.55 8.40 7.53 2blzA1 ALA 20 HA -0.53 0.04 0.56 -0.75 4.34 3.65 2blzA1 ALA 20 HB3 -0.37 0.02 0.05 -0.04 1.41 1.06 2blzA1 SER 21 H -0.04 0.09 0.19 -0.55 8.46 8.15 2blzA1 SER 21 HA -0.06 0.23 0.74 -0.75 4.49 4.64 2blzA1 SER 21 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2blzA1 SER 21 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 2blzA1 SER 22 H 0.03 0.06 0.01 -0.55 8.46 8.01 2blzA1 SER 22 HA 0.01 0.23 0.49 -0.75 4.49 4.47 2blzA1 SER 22 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 2blzA1 SER 22 HB3 0.02 0.14 -0.29 -0.04 3.93 3.76 2blzA1 SER 23 H 0.03 0.25 0.17 -0.55 8.46 8.36 2blzA1 SER 23 HA 0.06 0.12 0.38 -0.75 4.49 4.29 2blzA1 SER 23 HB2 0.04 0.05 0.18 -0.04 3.95 4.17 2blzA1 SER 23 HB3 0.03 0.06 0.17 -0.04 3.93 4.15 2blzA1 ASN 24 H 0.05 0.06 -0.35 -0.55 8.53 7.75 2blzA1 ASN 24 HA 0.05 0.20 0.65 -0.75 4.76 4.91 2blzA1 ASN 24 HB2 0.03 0.01 -0.01 -0.04 2.88 2.86 2blzA1 ASN 24 HB3 0.02 0.03 0.09 -0.04 2.79 2.88 2blzA1 ASN 24 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 2blzA1 ASN 24 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 2blzA1 TYR 25 H 0.16 0.42 -0.28 -0.55 8.29 8.05 2blzA1 TYR 25 HA -0.04 0.06 0.36 -0.75 4.56 4.19 2blzA1 TYR 25 HB2 -0.01 -0.12 0.15 -0.04 3.06 3.03 2blzA1 TYR 25 HB3 0.01 0.07 0.08 -0.04 2.98 3.09 2blzA1 TYR 25 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.94 2blzA1 TYR 25 HE2 -0.03 0.06 -0.14 -0.04 6.85 6.71 2blzA1 CYS 26 H 0.17 0.19 -0.25 -0.55 8.50 8.05 2blzA1 CYS 26 HA -0.12 0.09 0.31 -0.75 4.58 4.11 2blzA1 CYS 26 HB2 0.14 0.05 -0.19 -0.04 2.97 2.93 2blzA1 CYS 26 HB3 -0.02 0.04 -0.18 -0.04 2.97 2.77 2blzA1 ASN 27 H 0.05 0.14 -0.23 -0.55 8.53 7.95 2blzA1 ASN 27 HA 0.14 0.04 0.30 -0.75 4.76 4.49 2blzA1 ASN 27 HB2 0.03 0.06 0.11 -0.04 2.88 3.04 2blzA1 ASN 27 HB3 0.05 0.06 -0.03 -0.04 2.79 2.83 2blzA1 ASN 27 HD21 0.06 -0.01 0.07 -0.04 7.03 7.11 2blzA1 ASN 27 HD22 0.04 0.00 0.05 -0.04 7.74 7.80 2blzA1 GLN 28 H -0.10 0.41 -0.28 -0.55 8.47 7.96 2blzA1 GLN 28 HA -0.08 0.06 0.39 -0.75 4.36 3.97 2blzA1 GLN 28 HB2 -0.21 0.08 0.11 -0.04 2.15 2.09 2blzA1 GLN 28 HB3 -0.14 -0.02 -0.04 -0.04 2.02 1.78 2blzA1 GLN 28 HG2 -0.05 -0.00 -0.01 -0.04 2.40 2.29 2blzA1 GLN 28 HG3 -0.05 0.03 0.02 -0.04 2.39 2.36 2blzA1 GLN 28 HE21 -0.00 -0.06 -0.10 -0.04 6.97 6.77 2blzA1 GLN 28 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2blzA1 MET 29 H -0.42 0.63 -0.00 -0.55 8.47 8.14 2blzA1 MET 29 HA -0.35 0.03 0.44 -0.75 4.52 3.89 2blzA1 MET 29 HB2 -0.77 0.02 0.06 -0.04 2.15 1.42 2blzA1 MET 29 HB3 -1.07 0.06 -0.08 -0.04 2.03 0.90 2blzA1 MET 29 HG2 -1.06 0.01 0.02 -0.04 2.63 1.57 2blzA1 MET 29 HG3 -1.73 -0.05 -0.08 -0.04 2.56 0.66 2blzA1 MET 29 HE3 -0.65 0.01 -0.06 -0.04 2.10 1.37 2blzA1 MET 30 H -0.21 0.68 -0.16 -0.55 8.47 8.23 2blzA1 MET 30 HA -0.04 0.09 0.33 -0.75 4.52 4.14 2blzA1 MET 30 HB2 -0.28 0.07 -0.04 -0.04 2.15 1.86 2blzA1 MET 30 HB3 -0.24 -0.04 -0.13 -0.04 2.03 1.58 2blzA1 MET 30 HG2 -0.40 0.07 -0.02 -0.04 2.63 2.25 2blzA1 MET 30 HG3 -1.71 -0.06 -0.19 -0.04 2.56 0.57 2blzA1 MET 30 HE3 -0.19 0.01 -0.15 -0.04 2.10 1.72 2blzA1 LYS 31 H -0.07 0.38 -0.37 -0.55 8.42 7.80 2blzA1 LYS 31 HA 0.00 -0.04 0.40 -0.75 4.32 3.93 2blzA1 LYS 31 HB2 -0.00 0.07 0.11 -0.04 1.87 2.01 2blzA1 LYS 31 HB3 -0.04 0.11 0.18 -0.04 1.79 1.99 2blzA1 LYS 31 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.23 2blzA1 LYS 31 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2blzA1 LYS 31 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2blzA1 LYS 31 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 2blzA1 LYS 31 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2blzA1 LYS 31 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2blzA1 SER 32 H -0.09 0.50 -0.03 -0.55 8.46 8.29 2blzA1 SER 32 HA -0.04 0.06 0.33 -0.75 4.49 4.09 2blzA1 SER 32 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.86 2blzA1 SER 32 HB3 -0.08 -0.02 0.11 -0.04 3.93 3.89 2blzA1 ARG 33 H -0.06 0.58 -0.19 -0.55 8.46 8.24 2blzA1 ARG 33 HA -0.02 0.09 0.70 -0.75 4.34 4.36 2blzA1 ARG 33 HB2 0.06 0.03 0.07 -0.04 1.90 2.02 2blzA1 ARG 33 HB3 0.02 0.08 0.14 -0.04 1.80 1.99 2blzA1 ARG 33 HG2 -0.10 -0.08 0.03 -0.04 1.67 1.49 2blzA1 ARG 33 HG3 0.13 0.04 0.03 -0.04 1.67 1.83 2blzA1 ARG 33 HD2 -0.00 0.09 0.14 -0.04 3.22 3.41 2blzA1 ARG 33 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.09 2blzA1 ASN 34 H -0.02 0.36 -0.60 -0.55 8.53 7.72 2blzA1 ASN 34 HA 0.00 0.02 0.33 -0.75 4.76 4.37 2blzA1 ASN 34 HB2 -0.01 0.16 -0.11 -0.04 2.88 2.88 2blzA1 ASN 34 HB3 0.00 -0.11 0.20 -0.04 2.79 2.84 2blzA1 ASN 34 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2blzA1 ASN 34 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 2blzA1 LEU 35 H -0.01 0.64 -0.03 -0.55 8.37 8.43 2blzA1 LEU 35 HA -0.01 0.16 0.77 -0.75 4.35 4.52 2blzA1 LEU 35 HB2 -0.04 0.02 0.07 -0.04 1.64 1.65 2blzA1 LEU 35 HB3 -0.04 -0.09 0.16 -0.04 1.64 1.63 2blzA1 LEU 35 HG -0.03 0.01 -0.27 -0.04 1.64 1.31 2blzA1 LEU 35 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2blzA1 LEU 35 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.64 2blzA1 THR 36 H 0.05 0.12 -0.18 -0.55 8.28 7.72 2blzA1 THR 36 HA 0.14 0.35 0.92 -0.75 4.39 5.04 2blzA1 THR 36 HB 0.17 -0.04 0.04 -0.04 4.32 4.46 2blzA1 THR 36 HG23 0.19 -0.00 -0.33 -0.04 1.22 1.03 2blzA1 LYS 37 H 0.06 0.19 -0.16 -0.55 8.42 7.96 2blzA1 LYS 37 HA 0.10 0.07 0.27 -0.75 4.32 4.01 2blzA1 LYS 37 HB2 0.03 0.05 0.10 -0.04 1.87 2.00 2blzA1 LYS 37 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 2blzA1 LYS 37 HG2 0.04 0.00 -0.17 -0.04 1.46 1.30 2blzA1 LYS 37 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2blzA1 LYS 37 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 2blzA1 LYS 37 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2blzA1 LYS 37 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2blzA1 LYS 37 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2blzA1 ASP 38 H 0.01 0.03 -0.03 -0.55 8.40 7.86 2blzA1 ASP 38 HA -0.02 0.27 0.99 -0.75 4.63 5.12 2blzA1 ASP 38 HB2 -0.07 -0.01 -0.00 -0.04 2.71 2.59 2blzA1 ASP 38 HB3 -0.11 0.00 0.05 -0.04 2.70 2.60 2blzA1 ARG 39 H -0.09 0.22 -0.03 -0.55 8.46 8.01 2blzA1 ARG 39 HA -0.61 0.10 0.32 -0.75 4.34 3.40 2blzA1 ARG 39 HB2 -0.13 -0.01 0.07 -0.04 1.90 1.79 2blzA1 ARG 39 HB3 -0.23 0.11 -0.06 -0.04 1.80 1.58 2blzA1 ARG 39 HG2 -0.08 -0.12 -0.18 -0.04 1.67 1.25 2blzA1 ARG 39 HG3 -0.04 0.08 -0.42 -0.04 1.67 1.26 2blzA1 ARG 39 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 2blzA1 ARG 39 HD3 -0.08 0.01 -0.11 -0.04 3.22 2.99 2blzA1 CYS 40 H 0.03 0.12 0.05 -0.55 8.50 8.15 2blzA1 CYS 40 HA 0.17 0.14 0.71 -0.75 4.58 4.85 2blzA1 CYS 40 HB2 0.03 0.01 0.02 -0.04 2.97 2.99 2blzA1 CYS 40 HB3 0.07 0.06 -0.06 -0.04 2.97 3.00 2blzA1 LYS 41 H 0.13 0.52 0.24 -0.55 8.42 8.76 2blzA1 LYS 41 HA 0.05 0.05 0.53 -0.75 4.32 4.19 2blzA1 LYS 41 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 2blzA1 LYS 41 HB3 0.05 -0.05 0.11 -0.04 1.79 1.85 2blzA1 LYS 41 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.30 2blzA1 LYS 41 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 2blzA1 LYS 41 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.64 2blzA1 LYS 41 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.51 2blzA1 LYS 41 HE2 -0.00 -0.04 0.08 -0.04 2.99 2.98 2blzA1 LYS 41 HE3 -0.05 -0.04 0.05 -0.04 2.99 2.91 2blzA1 PRO 42 HA 0.07 0.03 0.32 -0.51 4.44 4.36 2blzA1 PRO 42 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 2blzA1 PRO 42 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 2blzA1 PRO 42 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 2blzA1 PRO 42 HG3 0.02 0.06 0.12 -0.04 2.03 2.18 2blzA1 PRO 42 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 2blzA1 PRO 42 HD3 0.03 0.21 0.32 -0.04 3.65 4.16 2blzA1 VAL 43 H 0.06 0.24 -0.00 -0.55 8.24 7.99 2blzA1 VAL 43 HA 0.09 0.32 1.04 -0.75 4.13 4.82 2blzA1 VAL 43 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 2blzA1 VAL 43 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.85 2blzA1 VAL 43 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.77 2blzA1 ASN 44 H -0.02 0.58 0.31 -0.55 8.53 8.85 2blzA1 ASN 44 HA -0.10 0.06 0.60 -0.75 4.76 4.56 2blzA1 ASN 44 HB2 -0.16 0.06 -0.30 -0.04 2.88 2.44 2blzA1 ASN 44 HB3 -0.27 -0.08 -0.04 -0.04 2.79 2.36 2blzA1 ASN 44 HD21 -1.32 0.77 0.03 -0.04 7.03 6.46 2blzA1 ASN 44 HD22 -1.21 -0.21 -0.26 -0.04 7.74 6.02 2blzA1 THR 45 H -0.28 0.20 0.15 -0.55 8.28 7.81 2blzA1 THR 45 HA -0.21 0.22 1.03 -0.75 4.39 4.67 2blzA1 THR 45 HB -1.26 -0.01 0.03 -0.04 4.32 3.04 2blzA1 THR 45 HG23 -0.31 -0.01 -0.26 -0.04 1.22 0.61 2blzA1 PHE 46 H -0.01 0.57 0.35 -0.55 8.34 8.70 2blzA1 PHE 46 HA -0.18 0.32 0.87 -0.75 4.62 4.87 2blzA1 PHE 46 HB2 -0.07 -0.12 0.04 -0.04 3.15 2.95 2blzA1 PHE 46 HB3 -0.20 -0.02 -0.20 -0.04 3.06 2.60 2blzA1 PHE 46 HD2 -0.05 -0.04 -0.30 -0.04 7.28 6.85 2blzA1 PHE 46 HE2 -0.18 0.04 -0.19 -0.04 7.38 7.01 2blzA1 PHE 46 HZ -0.20 0.01 -0.24 -0.04 7.32 6.85 2blzA1 VAL 47 H -0.02 0.73 0.29 -0.55 8.24 8.69 2blzA1 VAL 47 HA -0.02 0.18 1.01 -0.75 4.13 4.54 2blzA1 VAL 47 HB 0.07 -0.01 0.17 -0.04 2.12 2.31 2blzA1 VAL 47 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 2blzA1 VAL 47 HG23 0.10 0.03 -0.12 -0.04 0.95 0.91 2blzA1 HIS 48 H 0.10 0.83 0.18 -0.55 8.41 8.98 2blzA1 HIS 48 HA 0.04 0.36 0.64 -0.75 4.63 4.91 2blzA1 HIS 48 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 2blzA1 HIS 48 HB3 -0.01 0.20 0.08 -0.04 3.20 3.44 2blzA1 HIS 48 HD2 -0.05 -0.01 -0.52 -0.04 6.97 6.34 2blzA1 HIS 48 HE1 -0.31 -0.05 -0.29 -0.04 7.75 7.05 2blzA1 GLU 49 H 0.08 0.37 -0.25 -0.55 8.60 8.24 2blzA1 GLU 49 HA 0.07 0.17 0.54 -0.75 4.29 4.31 2blzA1 GLU 49 HB2 0.07 0.02 -0.12 -0.04 2.09 2.02 2blzA1 GLU 49 HB3 0.06 -0.11 0.12 -0.04 1.99 2.02 2blzA1 GLU 49 HG2 0.09 -0.02 -0.44 -0.04 2.34 1.92 2blzA1 GLU 49 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.29 2blzA1 SER 50 H 0.05 0.12 0.13 -0.55 8.46 8.22 2blzA1 SER 50 HA 0.04 0.15 0.46 -0.75 4.49 4.40 2blzA1 SER 50 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 2blzA1 SER 50 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 2blzA1 LEU 51 H 0.04 0.20 0.21 -0.55 8.37 8.27 2blzA1 LEU 51 HA 0.08 0.14 0.50 -0.75 4.35 4.32 2blzA1 LEU 51 HB2 0.05 0.06 0.16 -0.04 1.64 1.88 2blzA1 LEU 51 HB3 0.04 -0.03 0.14 -0.04 1.64 1.74 2blzA1 LEU 51 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 2blzA1 LEU 51 HD13 0.10 0.01 0.05 -0.04 0.93 1.05 2blzA1 LEU 51 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2blzA1 ALA 52 H 0.03 0.09 -0.11 -0.55 8.40 7.87 2blzA1 ALA 52 HA 0.01 0.12 0.38 -0.75 4.34 4.10 2blzA1 ALA 52 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2blzA1 ASP 53 H 0.03 0.05 -0.36 -0.55 8.40 7.57 2blzA1 ASP 53 HA 0.02 0.08 0.34 -0.75 4.63 4.32 2blzA1 ASP 53 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 2blzA1 ASP 53 HB3 0.04 0.04 -0.06 -0.04 2.70 2.69 2blzA1 VAL 54 H 0.05 0.40 -0.23 -0.55 8.24 7.91 2blzA1 VAL 54 HA 0.05 0.05 0.54 -0.75 4.13 4.02 2blzA1 VAL 54 HB 0.12 0.06 0.10 -0.04 2.12 2.37 2blzA1 VAL 54 HG13 0.23 0.00 -0.12 -0.04 0.97 1.04 2blzA1 VAL 54 HG23 0.12 0.02 -0.10 -0.04 0.95 0.95 2blzA1 GLN 55 H 0.01 0.65 -0.02 -0.55 8.47 8.57 2blzA1 GLN 55 HA -0.10 0.02 0.45 -0.75 4.36 3.97 2blzA1 GLN 55 HB2 -0.02 0.03 0.11 -0.04 2.15 2.24 2blzA1 GLN 55 HB3 -0.05 0.00 -0.01 -0.04 2.02 1.93 2blzA1 GLN 55 HG2 -0.05 -0.02 0.04 -0.04 2.40 2.33 2blzA1 GLN 55 HG3 0.00 0.08 0.07 -0.04 2.39 2.50 2blzA1 GLN 55 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.85 2blzA1 GLN 55 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 2blzA1 ALA 56 H -0.02 0.44 -0.37 -0.55 8.40 7.90 2blzA1 ALA 56 HA -0.05 0.04 0.39 -0.75 4.34 3.97 2blzA1 ALA 56 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2blzA1 VAL 57 H -0.06 0.45 -0.50 -0.55 8.24 7.57 2blzA1 VAL 57 HA -0.13 -0.05 0.35 -0.75 4.13 3.55 2blzA1 VAL 57 HB -0.07 0.18 0.04 -0.04 2.12 2.23 2blzA1 VAL 57 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 2blzA1 VAL 57 HG23 -0.01 0.00 0.09 -0.04 0.95 0.99 2blzA1 CYS 58 H -0.19 0.45 -0.41 -0.55 8.50 7.81 2blzA1 CYS 58 HA -0.67 0.03 0.22 -0.75 4.58 3.41 2blzA1 CYS 58 HB2 -0.20 0.18 0.01 -0.04 2.97 2.92 2blzA1 CYS 58 HB3 -0.39 -0.06 -0.06 -0.04 2.97 2.42 2blzA1 SER 59 H -0.18 0.45 -0.54 -0.55 8.46 7.64 2blzA1 SER 59 HA -0.14 0.18 0.78 -0.75 4.49 4.56 2blzA1 SER 59 HB2 -0.02 -0.05 0.20 -0.04 3.95 4.04 2blzA1 SER 59 HB3 -0.06 -0.04 -0.00 -0.04 3.93 3.79 2blzA1 GLN 60 H -0.15 0.53 -0.21 -0.55 8.47 8.08 2blzA1 GLN 60 HA -0.37 0.09 0.68 -0.75 4.36 4.00 2blzA1 GLN 60 HB2 -0.34 0.13 0.15 -0.04 2.15 2.05 2blzA1 GLN 60 HB3 -1.38 -0.08 0.25 -0.04 2.02 0.77 2blzA1 GLN 60 HG2 -0.56 0.01 -0.06 -0.04 2.40 1.75 2blzA1 GLN 60 HG3 -0.24 0.18 -0.16 -0.04 2.39 2.12 2blzA1 GLN 60 HE21 -0.02 -0.04 -0.10 -0.04 6.97 6.77 2blzA1 GLN 60 HE22 -0.06 0.10 -0.22 -0.04 7.69 7.48 2blzA1 LYS 61 H -0.21 0.37 0.20 -0.55 8.42 8.23 2blzA1 LYS 61 HA 0.14 0.06 0.34 -0.75 4.32 4.11 2blzA1 LYS 61 HB2 0.26 -0.03 0.09 -0.04 1.87 2.15 2blzA1 LYS 61 HB3 0.04 -0.03 0.18 -0.04 1.79 1.94 2blzA1 LYS 61 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.37 2blzA1 LYS 61 HG3 0.02 0.09 -0.30 -0.04 1.46 1.23 2blzA1 LYS 61 HD2 0.10 0.03 0.02 -0.04 1.69 1.80 2blzA1 LYS 61 HD3 0.17 -0.04 -0.01 -0.04 1.68 1.76 2blzA1 LYS 61 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2blzA1 LYS 61 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 2blzA1 ASN 62 H 0.03 0.13 0.22 -0.55 8.53 8.37 2blzA1 ASN 62 HA -0.66 0.29 0.68 -0.75 4.76 4.32 2blzA1 ASN 62 HB2 -0.06 0.04 0.11 -0.04 2.88 2.93 2blzA1 ASN 62 HB3 -0.06 -0.09 0.19 -0.04 2.79 2.79 2blzA1 ASN 62 HD21 -0.28 0.40 0.16 -0.04 7.03 7.27 2blzA1 ASN 62 HD22 -0.90 0.34 0.15 -0.04 7.74 7.30 2blzA1 VAL 63 H -0.31 0.69 0.21 -0.55 8.24 8.29 2blzA1 VAL 63 HA -0.09 0.10 0.71 -0.75 4.13 4.10 2blzA1 VAL 63 HB -0.07 -0.01 -0.01 -0.04 2.12 1.98 2blzA1 VAL 63 HG13 -0.06 0.01 -0.29 -0.04 0.97 0.59 2blzA1 VAL 63 HG23 -0.11 0.00 -0.36 -0.04 0.95 0.44 2blzA1 ALA 64 H -0.06 0.09 0.06 -0.55 8.40 7.94 2blzA1 ALA 64 HA -0.07 0.13 0.57 -0.75 4.34 4.22 2blzA1 ALA 64 HB3 -0.04 0.02 0.03 -0.04 1.41 1.37 2blzA1 CYS 65 H -0.05 0.53 0.17 -0.55 8.50 8.61 2blzA1 CYS 65 HA -0.05 0.14 0.64 -0.75 4.58 4.56 2blzA1 CYS 65 HB2 -0.03 -0.17 -0.02 -0.04 2.97 2.71 2blzA1 CYS 65 HB3 -0.04 -0.04 0.04 -0.04 2.97 2.90 2blzA1 LYS 66 H -0.04 0.17 0.06 -0.55 8.42 8.06 2blzA1 LYS 66 HA -0.02 0.12 0.31 -0.75 4.32 3.97 2blzA1 LYS 66 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 2blzA1 LYS 66 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 2blzA1 LYS 66 HG2 -0.02 0.02 0.00 -0.04 1.46 1.43 2blzA1 LYS 66 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.35 2blzA1 LYS 66 HD2 -0.01 0.13 0.04 -0.04 1.69 1.81 2blzA1 LYS 66 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2blzA1 LYS 66 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2blzA1 LYS 66 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2blzA1 ASN 67 H -0.03 -0.01 -0.33 -0.55 8.53 7.61 2blzA1 ASN 67 HA -0.02 0.19 0.37 -0.75 4.76 4.55 2blzA1 ASN 67 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 2blzA1 ASN 67 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 2blzA1 ASN 67 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.91 2blzA1 ASN 67 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.71 2blzA1 GLY 68 H -0.02 0.55 -0.59 -0.55 8.43 7.82 2blzA1 GLY 68 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 2blzA1 GLY 68 HA3 -0.02 0.10 0.53 -0.51 4.01 4.12 2blzA1 GLN 69 H -0.02 -0.05 -0.38 -0.55 8.47 7.47 2blzA1 GLN 69 HA -0.01 0.17 0.53 -0.75 4.36 4.30 2blzA1 GLN 69 HB2 -0.00 -0.09 -0.00 -0.04 2.15 2.02 2blzA1 GLN 69 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 2blzA1 GLN 69 HG2 0.00 0.07 -0.02 -0.04 2.40 2.42 2blzA1 GLN 69 HG3 -0.01 0.04 -0.09 -0.04 2.39 2.29 2blzA1 GLN 69 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 2blzA1 GLN 69 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 2blzA1 THR 70 H -0.00 0.15 0.15 -0.55 8.28 8.03 2blzA1 THR 70 HA -0.05 0.20 0.67 -0.75 4.39 4.45 2blzA1 THR 70 HB -0.03 0.05 0.14 -0.04 4.32 4.43 2blzA1 THR 70 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2blzA1 ASN 71 H -0.01 0.01 -0.20 -0.55 8.53 7.79 2blzA1 ASN 71 HA 0.07 0.28 0.74 -0.75 4.76 5.09 2blzA1 ASN 71 HB2 0.17 0.20 0.29 -0.04 2.88 3.49 2blzA1 ASN 71 HB3 0.11 -0.03 0.05 -0.04 2.79 2.88 2blzA1 ASN 71 HD21 0.06 -0.08 -0.07 -0.04 7.03 6.90 2blzA1 ASN 71 HD22 0.03 0.55 0.10 -0.04 7.74 8.37 2blzA1 CYS 72 H -0.16 0.22 -0.30 -0.55 8.50 7.72 2blzA1 CYS 72 HA -0.02 0.27 1.06 -0.75 4.58 5.13 2blzA1 CYS 72 HB2 -0.11 0.18 -0.32 -0.04 2.97 2.68 2blzA1 CYS 72 HB3 -0.10 -0.00 -0.23 -0.04 2.97 2.60 2blzA1 TYR 73 H 0.03 0.56 0.29 -0.55 8.29 8.61 2blzA1 TYR 73 HA -0.05 0.36 0.82 -0.75 4.56 4.93 2blzA1 TYR 73 HB2 -0.10 -0.11 -0.15 -0.04 3.06 2.65 2blzA1 TYR 73 HB3 -0.10 0.13 -0.21 -0.04 2.98 2.76 2blzA1 TYR 73 HD2 -0.06 -0.00 -0.52 -0.04 7.15 6.53 2blzA1 TYR 73 HE2 0.07 -0.03 -0.15 -0.04 6.85 6.70 2blzA1 GLN 74 H -0.01 0.71 0.26 -0.55 8.47 8.88 2blzA1 GLN 74 HA -0.02 0.28 1.07 -0.75 4.36 4.93 2blzA1 GLN 74 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.95 2blzA1 GLN 74 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 2blzA1 GLN 74 HG2 -0.05 0.15 -0.19 -0.04 2.40 2.27 2blzA1 GLN 74 HG3 -0.00 -0.00 -0.09 -0.04 2.39 2.25 2blzA1 GLN 74 HE21 -0.15 -0.04 -0.07 -0.04 6.97 6.66 2blzA1 GLN 74 HE22 -0.36 0.07 -0.08 -0.04 7.69 7.28 2blzA1 SER 75 H 0.03 0.57 0.35 -0.55 8.46 8.86 2blzA1 SER 75 HA -0.08 0.00 0.57 -0.75 4.49 4.23 2blzA1 SER 75 HB2 0.07 -0.06 0.11 -0.04 3.95 4.03 2blzA1 SER 75 HB3 0.04 0.02 0.19 -0.04 3.93 4.14 2blzA1 TYR 76 H -0.06 0.11 0.24 -0.55 8.29 8.03 2blzA1 TYR 76 HA 0.07 0.15 0.45 -0.75 4.56 4.47 2blzA1 TYR 76 HB2 0.06 -0.04 0.11 -0.04 3.06 3.14 2blzA1 TYR 76 HB3 0.06 0.01 0.05 -0.04 2.98 3.06 2blzA1 TYR 76 HD2 0.03 0.01 0.02 -0.04 7.15 7.18 2blzA1 TYR 76 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 2blzA1 SER 77 H 0.19 0.02 -0.12 -0.55 8.46 8.00 2blzA1 SER 77 HA 0.12 0.00 0.72 -0.75 4.49 4.57 2blzA1 SER 77 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 2blzA1 SER 77 HB3 0.09 0.00 0.01 -0.04 3.93 3.99 2blzA1 THR 78 H -0.16 0.13 0.06 -0.55 8.28 7.76 2blzA1 THR 78 HA -0.32 0.16 0.35 -0.75 4.39 3.82 2blzA1 THR 78 HB -0.13 -0.02 -0.37 -0.04 4.32 3.75 2blzA1 THR 78 HG23 -0.42 0.00 -0.08 -0.04 1.22 0.68 2blzA1 MET 79 H -0.03 0.64 0.20 -0.55 8.47 8.73 2blzA1 MET 79 HA 0.02 0.11 0.77 -0.75 4.52 4.67 2blzA1 MET 79 HB2 0.07 0.05 -0.00 -0.04 2.15 2.23 2blzA1 MET 79 HB3 0.07 0.04 -0.07 -0.04 2.03 2.03 2blzA1 MET 79 HG2 0.05 0.03 -0.14 -0.04 2.63 2.52 2blzA1 MET 79 HG3 0.04 0.05 -0.40 -0.04 2.56 2.21 2blzA1 MET 79 HE3 0.05 0.00 -0.12 -0.04 2.10 1.99 2blzA1 SER 80 H 0.05 0.19 0.16 -0.55 8.46 8.31 2blzA1 SER 80 HA 0.04 0.17 0.90 -0.75 4.49 4.85 2blzA1 SER 80 HB2 0.01 -0.04 0.23 -0.04 3.95 4.11 2blzA1 SER 80 HB3 0.09 0.12 0.31 -0.04 3.93 4.41 2blzA1 ILE 81 H 0.09 0.72 0.55 -0.55 8.25 9.06 2blzA1 ILE 81 HA 0.10 0.22 0.99 -0.75 4.18 4.73 2blzA1 ILE 81 HB 0.03 0.06 0.03 -0.04 1.89 1.97 2blzA1 ILE 81 HG12 0.07 0.06 -0.05 -0.04 1.49 1.52 2blzA1 ILE 81 HG13 0.06 -0.07 -0.18 -0.04 1.21 0.98 2blzA1 ILE 81 HG23 0.11 0.00 -0.32 -0.04 0.93 0.69 2blzA1 ILE 81 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 2blzA1 THR 82 H 0.05 0.73 0.34 -0.55 8.28 8.84 2blzA1 THR 82 HA 0.06 0.24 0.86 -0.75 4.39 4.80 2blzA1 THR 82 HB 0.19 -0.00 0.07 -0.04 4.32 4.54 2blzA1 THR 82 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.99 2blzA1 ASP 83 H 0.05 0.67 0.29 -0.55 8.40 8.87 2blzA1 ASP 83 HA -0.00 0.14 0.88 -0.75 4.63 4.89 2blzA1 ASP 83 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 2blzA1 ASP 83 HB3 0.05 -0.03 0.06 -0.04 2.70 2.73 2blzA1 CYS 84 H 0.02 0.61 0.31 -0.55 8.50 8.89 2blzA1 CYS 84 HA 0.13 0.29 0.98 -0.75 4.58 5.24 2blzA1 CYS 84 HB2 -0.05 0.13 0.18 -0.04 2.97 3.19 2blzA1 CYS 84 HB3 -0.11 -0.05 -0.06 -0.04 2.97 2.71 2blzA1 ARG 85 H 0.20 0.45 0.29 -0.55 8.46 8.85 2blzA1 ARG 85 HA 0.19 0.37 1.06 -0.75 4.34 5.21 2blzA1 ARG 85 HB2 0.08 -0.09 0.06 -0.04 1.90 1.91 2blzA1 ARG 85 HB3 0.07 0.11 0.07 -0.04 1.80 2.00 2blzA1 ARG 85 HG2 0.07 0.08 0.06 -0.04 1.67 1.84 2blzA1 ARG 85 HG3 0.07 -0.11 -0.39 -0.04 1.67 1.20 2blzA1 ARG 85 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.12 2blzA1 ARG 85 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 2blzA1 GLU 86 H 0.06 0.61 0.34 -0.55 8.60 9.06 2blzA1 GLU 86 HA -0.42 0.13 0.61 -0.75 4.29 3.85 2blzA1 GLU 86 HB2 -0.07 -0.01 0.22 -0.04 2.09 2.19 2blzA1 GLU 86 HB3 -0.15 0.08 0.05 -0.04 1.99 1.92 2blzA1 GLU 86 HG2 -0.65 -0.10 0.02 -0.04 2.34 1.56 2blzA1 GLU 86 HG3 -0.18 0.16 0.00 -0.04 2.34 2.28 2blzA1 THR 87 H -0.14 0.42 0.32 -0.55 8.28 8.33 2blzA1 THR 87 HA -0.02 0.21 0.76 -0.75 4.39 4.59 2blzA1 THR 87 HB -0.01 -0.11 0.14 -0.04 4.32 4.30 2blzA1 THR 87 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2blzA1 GLY 88 H -0.01 0.13 0.16 -0.55 8.43 8.16 2blzA1 GLY 88 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 2blzA1 GLY 88 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2blzA1 SER 89 H -0.02 -0.03 -0.23 -0.55 8.46 7.63 2blzA1 SER 89 HA -0.02 0.17 0.62 -0.75 4.49 4.51 2blzA1 SER 89 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 2blzA1 SER 89 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2blzA1 SER 90 H -0.05 0.39 -0.42 -0.55 8.46 7.83 2blzA1 SER 90 HA -0.07 0.14 0.42 -0.75 4.49 4.23 2blzA1 SER 90 HB2 -0.17 0.01 0.26 -0.04 3.95 4.01 2blzA1 SER 90 HB3 -0.11 0.13 0.14 -0.04 3.93 4.05 2blzA1 LYS 91 H -0.03 0.57 0.03 -0.55 8.42 8.44 2blzA1 LYS 91 HA 0.02 0.04 0.66 -0.75 4.32 4.28 2blzA1 LYS 91 HB2 -0.00 0.10 -0.31 -0.04 1.87 1.61 2blzA1 LYS 91 HB3 -0.01 0.00 0.02 -0.04 1.79 1.77 2blzA1 LYS 91 HG2 0.03 0.17 -0.18 -0.04 1.46 1.43 2blzA1 LYS 91 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 2blzA1 LYS 91 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2blzA1 LYS 91 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 2blzA1 LYS 91 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2blzA1 LYS 91 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2blzA1 TYR 92 H 0.14 0.12 0.01 -0.55 8.29 8.01 2blzA1 TYR 92 HA -0.01 -0.04 0.21 -0.75 4.56 3.96 2blzA1 TYR 92 HB2 -0.00 -0.12 0.03 -0.04 3.06 2.93 2blzA1 TYR 92 HB3 -0.01 0.03 0.05 -0.04 2.98 3.01 2blzA1 TYR 92 HD2 0.01 -0.07 -0.33 -0.04 7.15 6.72 2blzA1 TYR 92 HE2 0.01 0.13 -0.26 -0.04 6.85 6.68 2blzA1 PRO 93 HA -1.19 0.02 0.24 -0.51 4.44 3.00 2blzA1 PRO 93 HB2 -0.38 0.02 0.13 -0.04 2.28 2.00 2blzA1 PRO 93 HB3 -0.90 0.06 0.09 -0.04 2.02 1.23 2blzA1 PRO 93 HG2 -0.19 0.02 0.00 -0.04 2.03 1.82 2blzA1 PRO 93 HG3 -0.21 0.01 0.07 -0.04 2.03 1.87 2blzA1 PRO 93 HD2 -0.12 0.11 0.18 -0.04 3.68 3.81 2blzA1 PRO 93 HD3 -0.14 0.10 0.28 -0.04 3.65 3.84 2blzA1 ASN 94 H -0.11 0.84 0.16 -0.55 8.53 8.88 2blzA1 ASN 94 HA -0.07 0.14 0.81 -0.75 4.76 4.89 2blzA1 ASN 94 HB2 -0.04 0.09 0.22 -0.04 2.88 3.11 2blzA1 ASN 94 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.80 2blzA1 ASN 94 HD21 -0.06 -0.03 -0.07 -0.04 7.03 6.83 2blzA1 ASN 94 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.65 2blzA1 CYS 95 H -0.01 0.26 -0.22 -0.55 8.50 7.98 2blzA1 CYS 95 HA -0.06 -0.03 0.37 -0.75 4.58 4.11 2blzA1 CYS 95 HB2 0.16 0.03 -0.06 -0.04 2.97 3.06 2blzA1 CYS 95 HB3 -0.01 0.01 -0.06 -0.04 2.97 2.86 2blzA1 ALA 96 H -0.29 0.23 0.12 -0.55 8.40 7.91 2blzA1 ALA 96 HA 0.01 0.13 0.66 -0.75 4.34 4.39 2blzA1 ALA 96 HB3 -0.05 0.02 -0.16 -0.04 1.41 1.18 2blzA1 TYR 97 H 0.15 0.21 0.10 -0.55 8.29 8.20 2blzA1 TYR 97 HA 0.03 0.28 0.92 -0.75 4.56 5.03 2blzA1 TYR 97 HB2 0.04 -0.16 -0.21 -0.04 3.06 2.69 2blzA1 TYR 97 HB3 0.05 0.07 -0.24 -0.04 2.98 2.82 2blzA1 TYR 97 HD2 0.03 -0.06 -0.48 -0.04 7.15 6.60 2blzA1 TYR 97 HE2 0.02 0.13 -0.24 -0.04 6.85 6.73 2blzA1 LYS 98 H 0.12 0.74 0.31 -0.55 8.42 9.03 2blzA1 LYS 98 HA 0.08 0.07 0.82 -0.75 4.32 4.55 2blzA1 LYS 98 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 2blzA1 LYS 98 HB3 0.08 0.07 0.14 -0.04 1.79 2.03 2blzA1 LYS 98 HG2 0.06 0.01 -0.40 -0.04 1.46 1.10 2blzA1 LYS 98 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 2blzA1 LYS 98 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2blzA1 LYS 98 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 2blzA1 LYS 98 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 2blzA1 LYS 98 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 2blzA1 THR 99 H 0.09 0.19 0.23 -0.55 8.28 8.24 2blzA1 THR 99 HA 0.13 0.27 0.85 -0.75 4.39 4.88 2blzA1 THR 99 HB 0.08 -0.00 0.20 -0.04 4.32 4.56 2blzA1 THR 99 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 2blzA1 THR 100 H 0.08 0.67 0.26 -0.55 8.28 8.74 2blzA1 THR 100 HA 0.03 0.16 1.04 -0.75 4.39 4.87 2blzA1 THR 100 HB 0.05 -0.05 0.14 -0.04 4.32 4.41 2blzA1 THR 100 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2blzA1 GLN 101 H 0.00 0.16 0.13 -0.55 8.47 8.22 2blzA1 GLN 101 HA 0.00 0.24 0.96 -0.75 4.36 4.81 2blzA1 GLN 101 HB2 -0.08 -0.09 0.12 -0.04 2.15 2.06 2blzA1 GLN 101 HB3 -0.03 -0.00 0.15 -0.04 2.02 2.10 2blzA1 GLN 101 HG2 -0.10 0.03 0.02 -0.04 2.40 2.32 2blzA1 GLN 101 HG3 -0.05 0.02 -0.15 -0.04 2.39 2.17 2blzA1 GLN 101 HE21 -0.06 -0.03 0.13 -0.04 6.97 6.97 2blzA1 GLN 101 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.60 2blzA1 ALA 102 H 0.02 0.71 0.48 -0.55 8.40 9.07 2blzA1 ALA 102 HA 0.01 0.12 0.61 -0.75 4.34 4.32 2blzA1 ALA 102 HB3 0.03 0.02 -0.09 -0.04 1.41 1.32 2blzA1 ASN 103 H 0.01 0.24 0.14 -0.55 8.53 8.36 2blzA1 ASN 103 HA 0.01 0.35 0.86 -0.75 4.76 5.22 2blzA1 ASN 103 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 2blzA1 ASN 103 HB3 -0.02 -0.01 -0.09 -0.04 2.79 2.62 2blzA1 ASN 103 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 2blzA1 ASN 103 HD22 -0.00 -0.03 -0.24 -0.04 7.74 7.42 2blzA1 LYS 104 H 0.01 0.69 0.28 -0.55 8.42 8.84 2blzA1 LYS 104 HA -0.04 0.18 0.91 -0.75 4.32 4.61 2blzA1 LYS 104 HB2 0.07 0.02 -0.09 -0.04 1.87 1.84 2blzA1 LYS 104 HB3 0.07 -0.08 0.07 -0.04 1.79 1.80 2blzA1 LYS 104 HG2 0.04 -0.16 -0.58 -0.04 1.46 0.72 2blzA1 LYS 104 HG3 0.06 0.00 -0.19 -0.04 1.46 1.29 2blzA1 LYS 104 HD2 0.05 -0.09 -0.02 -0.04 1.69 1.58 2blzA1 LYS 104 HD3 0.02 0.54 0.10 -0.04 1.68 2.29 2blzA1 LYS 104 HE2 0.02 -0.29 -0.01 -0.04 2.99 2.67 2blzA1 LYS 104 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2blzA1 HIS 105 H 0.03 0.53 0.17 -0.55 8.41 8.59 2blzA1 HIS 105 HA 0.05 0.18 0.71 -0.75 4.63 4.81 2blzA1 HIS 105 HB2 0.02 -0.06 0.03 -0.04 3.26 3.21 2blzA1 HIS 105 HB3 0.02 0.10 0.03 -0.04 3.20 3.31 2blzA1 HIS 105 HD2 0.03 0.13 0.05 -0.04 6.97 7.13 2blzA1 HIS 105 HE1 0.06 0.19 -0.11 -0.04 7.75 7.84 2blzA1 ILE 106 H 0.10 0.15 0.26 -0.55 8.25 8.21 2blzA1 ILE 106 HA 0.01 0.21 1.04 -0.75 4.18 4.69 2blzA1 ILE 106 HB -0.02 0.04 0.05 -0.04 1.89 1.93 2blzA1 ILE 106 HG12 0.08 -0.03 0.09 -0.04 1.49 1.60 2blzA1 ILE 106 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 2blzA1 ILE 106 HG23 0.25 0.02 -0.14 -0.04 0.93 1.02 2blzA1 ILE 106 HD13 0.17 0.01 -0.06 -0.04 0.88 0.96 2blzA1 ILE 107 H -0.39 0.66 0.35 -0.55 8.25 8.32 2blzA1 ILE 107 HA -0.10 0.44 1.05 -0.75 4.18 4.81 2blzA1 ILE 107 HB -0.18 -0.12 0.07 -0.04 1.89 1.62 2blzA1 ILE 107 HG12 -0.06 0.06 -0.17 -0.04 1.49 1.27 2blzA1 ILE 107 HG13 -0.07 -0.10 -0.57 -0.04 1.21 0.43 2blzA1 ILE 107 HG23 -0.10 0.00 -0.28 -0.04 0.93 0.51 2blzA1 ILE 107 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 2blzA1 VAL 108 H -0.07 0.67 0.31 -0.55 8.24 8.60 2blzA1 VAL 108 HA -0.13 0.08 1.18 -0.75 4.13 4.50 2blzA1 VAL 108 HB -0.17 0.07 0.09 -0.04 2.12 2.06 2blzA1 VAL 108 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 2blzA1 VAL 108 HG23 -0.09 0.02 -0.13 -0.04 0.95 0.71 2blzA1 ALA 109 H -0.00 0.46 0.32 -0.55 8.40 8.63 2blzA1 ALA 109 HA 0.01 0.33 0.92 -0.75 4.34 4.85 2blzA1 ALA 109 HB3 0.10 -0.03 0.02 -0.04 1.41 1.46 2blzA1 CYS 110 H -0.03 0.68 0.32 -0.55 8.50 8.93 2blzA1 CYS 110 HA -0.37 0.22 0.90 -0.75 4.58 4.58 2blzA1 CYS 110 HB2 -0.67 0.06 -0.03 -0.04 2.97 2.29 2blzA1 CYS 110 HB3 -1.15 -0.01 -0.23 -0.04 2.97 1.54 2blzA1 GLU 111 H -0.37 0.64 0.34 -0.55 8.60 8.66 2blzA1 GLU 111 HA 0.04 0.11 0.72 -0.75 4.29 4.41 2blzA1 GLU 111 HB2 -0.10 -0.03 -0.07 -0.04 2.09 1.85 2blzA1 GLU 111 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2blzA1 GLU 111 HG2 0.04 0.03 0.07 -0.04 2.34 2.43 2blzA1 GLU 111 HG3 -0.03 0.02 -0.38 -0.04 2.34 1.90 2blzA1 GLY 112 H 0.15 0.11 0.12 -0.55 8.43 8.28 2blzA1 GLY 112 HA2 0.05 -0.02 0.25 -0.51 4.01 3.77 2blzA1 GLY 112 HA3 0.02 0.19 0.43 -0.51 4.01 4.14 2blzA1 ASN 113 H 0.03 0.19 0.04 -0.55 8.53 8.24 2blzA1 ASN 113 HA 0.04 0.02 0.38 -0.75 4.76 4.45 2blzA1 ASN 113 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 2blzA1 ASN 113 HB3 0.01 -0.02 0.15 -0.04 2.79 2.89 2blzA1 ASN 113 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2blzA1 ASN 113 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2blzA1 PRO 114 HA 0.03 0.05 0.26 -0.51 4.44 4.27 2blzA1 PRO 114 HB2 0.00 0.09 -0.15 -0.04 2.28 2.18 2blzA1 PRO 114 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 2blzA1 PRO 114 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 2blzA1 PRO 114 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 2blzA1 PRO 114 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 2blzA1 PRO 114 HD3 0.00 0.09 0.26 -0.04 3.65 3.96 2blzA1 TYR 115 H 0.11 0.12 -0.00 -0.55 8.29 7.96 2blzA1 TYR 115 HA -0.06 0.16 0.22 -0.75 4.56 4.12 2blzA1 TYR 115 HB2 -0.06 0.01 0.07 -0.04 3.06 3.04 2blzA1 TYR 115 HB3 -0.10 -0.02 0.13 -0.04 2.98 2.95 2blzA1 TYR 115 HD2 -0.13 0.06 -0.11 -0.04 7.15 6.93 2blzA1 TYR 115 HE2 -0.18 0.06 -0.06 -0.04 6.85 6.63 2blzA1 VAL 116 H -0.22 0.52 0.25 -0.55 8.24 8.24 2blzA1 VAL 116 HA -0.21 0.21 0.86 -0.75 4.13 4.23 2blzA1 VAL 116 HB -0.15 0.03 0.06 -0.04 2.12 2.02 2blzA1 VAL 116 HG13 -0.06 -0.03 -0.39 -0.04 0.97 0.45 2blzA1 VAL 116 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 2blzA1 PRO 117 HA -0.45 0.20 0.57 -0.51 4.44 4.26 2blzA1 PRO 117 HB2 -1.90 -0.01 -0.05 -0.04 2.28 0.28 2blzA1 PRO 117 HB3 -0.92 0.03 -0.01 -0.04 2.02 1.07 2blzA1 PRO 117 HG2 -0.34 -0.01 -0.14 -0.04 2.03 1.50 2blzA1 PRO 117 HG3 -0.33 0.09 -0.04 -0.04 2.03 1.71 2blzA1 PRO 117 HD2 -0.25 0.06 0.16 -0.04 3.68 3.61 2blzA1 PRO 117 HD3 -0.23 0.19 0.23 -0.04 3.65 3.79 2blzA1 VAL 118 H -0.32 0.71 0.47 -0.55 8.24 8.55 2blzA1 VAL 118 HA -0.14 0.21 0.85 -0.75 4.13 4.30 2blzA1 VAL 118 HB -0.36 -0.05 0.03 -0.04 2.12 1.69 2blzA1 VAL 118 HG13 -0.16 0.00 -0.27 -0.04 0.97 0.51 2blzA1 VAL 118 HG23 -0.28 0.01 -0.22 -0.04 0.95 0.41 2blzA1 HIS 119 H -0.06 0.31 0.33 -0.55 8.41 8.45 2blzA1 HIS 119 HA 0.28 0.21 0.59 -0.75 4.63 4.96 2blzA1 HIS 119 HB2 0.03 -0.15 0.02 -0.04 3.26 3.12 2blzA1 HIS 119 HB3 0.08 0.08 -0.03 -0.04 3.20 3.29 2blzA1 HIS 119 HD2 0.11 0.03 0.13 -0.04 6.97 7.19 2blzA1 HIS 119 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 2blzA1 PHE 120 H 0.27 0.25 0.10 -0.55 8.34 8.41 2blzA1 PHE 120 HA 0.06 0.13 0.95 -0.75 4.62 5.00 2blzA1 PHE 120 HB2 -0.96 0.04 0.05 -0.04 3.15 2.24 2blzA1 PHE 120 HB3 -0.60 0.02 0.16 -0.04 3.06 2.60 2blzA1 PHE 120 HD2 -0.10 0.01 -0.19 -0.04 7.28 6.96 2blzA1 PHE 120 HE2 -0.02 -0.06 -0.21 -0.04 7.38 7.05 2blzA1 PHE 120 HZ -0.01 -0.03 -0.18 -0.04 7.32 7.06 2blzA1 ASP 121 H -0.35 0.58 0.34 -0.55 8.40 8.43 2blzA1 ASP 121 HA -0.03 0.10 0.64 -0.75 4.63 4.59 2blzA1 ASP 121 HB2 -0.08 -0.07 -0.09 -0.04 2.71 2.43 2blzA1 ASP 121 HB3 -0.15 0.07 -0.02 -0.04 2.70 2.56 2blzA1 ALA 122 H -0.54 0.40 0.26 -0.55 8.40 7.98 2blzA1 ALA 122 HA 0.05 0.09 0.53 -0.75 4.34 4.26 2blzA1 ALA 122 HB3 -0.04 0.06 -0.14 -0.04 1.41 1.25 2blzA1 SER 123 H 0.11 0.20 0.15 -0.55 8.46 8.37 2blzA1 SER 123 HA 0.04 0.23 0.88 -0.75 4.49 4.89 2blzA1 SER 123 HB2 0.14 0.09 0.03 -0.04 3.95 4.17 2blzA1 SER 123 HB3 0.28 -0.03 -0.03 -0.04 3.93 4.11 2blzA1 VAL 124 H 0.10 0.74 0.06 -0.55 8.24 8.59 2blzA1 VAL 124 HA 0.06 0.21 0.44 -0.75 4.13 4.08 2blzA1 VAL 124 HB 0.05 0.02 0.03 -0.04 2.12 2.18 2blzA1 VAL 124 HG13 0.01 0.00 -0.34 -0.04 0.97 0.60 2blzA1 VAL 124 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.85