============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 17 0.840 72.487 16.955 7.278 -99.200 -91.000 TYR 52 0.840 76.566 13.051 12.287 -99.200 -91.000 HIS 54 0.900 80.233 8.110 15.407 -99.200 -91.000 PHE 75 1.000 62.543 1.774 17.662 -99.200 -91.000 TRP 81 1.040 67.557 5.288 23.352 -99.200 -91.000 TRP6 81 1.020 68.654 6.945 24.660 -99.200 -91.000 PHE 103 1.000 62.878 -2.561 14.010 -99.200 -91.000 TYR 114 0.840 46.704 16.633 33.688 -99.200 -91.000 TRP 115 1.040 53.831 14.503 33.680 -99.200 -91.000 TRP6 115 1.020 54.775 13.309 35.485 -99.200 -91.000 TRP 117 1.040 53.233 12.331 40.745 -99.200 -91.000 TRP6 117 1.020 55.489 12.010 40.151 -99.200 -91.000 TRP 123 1.040 53.458 6.221 31.217 -99.200 -91.000 TRP6 123 1.020 53.973 8.321 32.145 -99.200 -91.000 TYR 133 0.840 60.401 17.258 35.449 -99.200 -91.000 HIS 134 0.900 60.401 18.011 27.581 -99.200 -91.000 TRP 143 1.040 66.073 23.500 34.938 -99.200 -91.000 TRP6 143 1.020 64.706 21.682 34.284 -99.200 -91.000 PHE 159 1.000 59.330 5.761 35.000 -99.200 -91.000 PHE 175 1.000 68.809 19.522 37.007 -99.200 -91.000 HIS 181 0.900 69.818 7.147 30.211 -99.200 -91.000 PHE 183 1.000 71.994 17.045 33.287 -99.200 -91.000 PHE 202 1.000 75.078 22.328 28.355 -99.200 -91.000 TRP 210 1.040 75.874 13.472 38.138 -99.200 -91.000 TRP6 210 1.020 75.357 15.634 37.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbzA1 LEU 3 HA -0.00 -0.07 0.15 -0.75 4.35 3.68 1xbzA1 LEU 3 HB2 -0.00 -0.05 -0.10 -0.04 1.64 1.44 1xbzA1 LEU 3 HB3 0.00 0.05 -0.08 -0.04 1.64 1.57 1xbzA1 LEU 3 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 1xbzA1 LEU 3 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1xbzA1 LEU 3 HD23 0.18 -0.00 -0.01 -0.04 0.89 1.01 1xbzA1 PRO 4 HA -0.30 0.24 0.43 -0.51 4.44 4.30 1xbzA1 PRO 4 HB2 -0.26 -0.09 -0.11 -0.04 2.28 1.78 1xbzA1 PRO 4 HB3 -0.65 -0.11 -0.23 -0.04 2.02 0.99 1xbzA1 PRO 4 HG2 -2.22 -0.05 0.01 -0.04 2.03 -0.27 1xbzA1 PRO 4 HG3 -1.40 0.08 0.04 -0.04 2.03 0.71 1xbzA1 PRO 4 HD2 -0.43 0.07 0.12 -0.04 3.68 3.40 1xbzA1 PRO 4 HD3 -0.63 0.10 0.07 -0.04 3.65 3.15 1xbzA1 MET 5 H -0.22 0.62 0.37 -0.55 8.47 8.69 1xbzA1 MET 5 HA -0.09 0.15 0.64 -0.75 4.52 4.47 1xbzA1 MET 5 HB2 -0.19 0.02 0.13 -0.04 2.15 2.06 1xbzA1 MET 5 HB3 -0.12 -0.13 0.02 -0.04 2.03 1.76 1xbzA1 MET 5 HG2 -0.07 -0.00 0.04 -0.04 2.63 2.56 1xbzA1 MET 5 HG3 -0.10 0.22 0.05 -0.04 2.56 2.69 1xbzA1 MET 5 HE3 -0.14 0.02 -0.04 -0.04 2.10 1.89 1xbzA1 LEU 6 H -0.08 0.17 0.19 -0.55 8.37 8.10 1xbzA1 LEU 6 HA -0.08 0.27 1.00 -0.75 4.35 4.78 1xbzA1 LEU 6 HB2 -0.04 0.10 -0.01 -0.04 1.64 1.64 1xbzA1 LEU 6 HB3 -0.07 -0.04 0.22 -0.04 1.64 1.71 1xbzA1 LEU 6 HG -0.14 -0.08 -0.27 -0.04 1.64 1.11 1xbzA1 LEU 6 HD13 -0.34 0.01 -0.02 -0.04 0.93 0.55 1xbzA1 LEU 6 HD23 -0.04 0.03 0.03 -0.04 0.89 0.87 1xbzA1 GLN 7 H -0.12 0.64 0.36 -0.55 8.47 8.80 1xbzA1 GLN 7 HA -0.11 0.24 0.96 -0.75 4.36 4.69 1xbzA1 GLN 7 HB2 -0.06 0.04 -0.21 -0.04 2.15 1.88 1xbzA1 GLN 7 HB3 -0.07 -0.03 -0.07 -0.04 2.02 1.81 1xbzA1 GLN 7 HG2 -0.05 -0.15 -0.49 -0.04 2.40 1.67 1xbzA1 GLN 7 HG3 -0.07 0.10 -0.30 -0.04 2.39 2.08 1xbzA1 GLN 7 HE21 0.05 -0.01 -0.27 -0.04 6.97 6.70 1xbzA1 GLN 7 HE22 -0.00 -0.09 -0.28 -0.04 7.69 7.28 1xbzA1 VAL 8 H -0.11 0.62 0.34 -0.55 8.24 8.53 1xbzA1 VAL 8 HA -0.10 0.36 1.01 -0.75 4.13 4.64 1xbzA1 VAL 8 HB -0.10 0.06 0.03 -0.04 2.12 2.07 1xbzA1 VAL 8 HG13 -0.10 0.02 0.04 -0.04 0.97 0.89 1xbzA1 VAL 8 HG23 -0.06 -0.00 -0.07 -0.04 0.95 0.78 1xbzA1 ALA 9 H -0.05 0.38 0.16 -0.55 8.40 8.34 1xbzA1 ALA 9 HA -0.03 0.12 0.70 -0.75 4.34 4.37 1xbzA1 ALA 9 HB3 -0.01 -0.05 -0.03 -0.04 1.41 1.28 1xbzA1 LEU 10 H -0.03 0.70 0.21 -0.55 8.37 8.70 1xbzA1 LEU 10 HA -0.03 0.17 0.75 -0.75 4.35 4.48 1xbzA1 LEU 10 HB2 -0.03 -0.02 0.38 -0.04 1.64 1.93 1xbzA1 LEU 10 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 1xbzA1 LEU 10 HG -0.04 0.09 -0.02 -0.04 1.64 1.63 1xbzA1 LEU 10 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1xbzA1 LEU 10 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1xbzA1 ASP 11 H -0.02 0.40 -0.15 -0.55 8.40 8.09 1xbzA1 ASP 11 HA -0.02 -0.02 0.75 -0.75 4.63 4.59 1xbzA1 ASP 11 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 1xbzA1 ASP 11 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 1xbzA1 ASN 12 H -0.04 0.38 -0.29 -0.55 8.53 8.04 1xbzA1 ASN 12 HA -0.03 0.23 0.78 -0.75 4.76 4.98 1xbzA1 ASN 12 HB2 -0.06 0.04 -0.11 -0.04 2.88 2.71 1xbzA1 ASN 12 HB3 -0.05 -0.09 -0.02 -0.04 2.79 2.59 1xbzA1 ASN 12 HD21 -0.03 0.10 -0.10 -0.04 7.03 6.96 1xbzA1 ASN 12 HD22 -0.04 -0.05 -0.28 -0.04 7.74 7.34 1xbzA1 GLN 13 H -0.03 0.14 0.10 -0.55 8.47 8.13 1xbzA1 GLN 13 HA -0.03 0.23 0.51 -0.75 4.36 4.31 1xbzA1 GLN 13 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.14 1xbzA1 GLN 13 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 1xbzA1 GLN 13 HG2 -0.02 0.04 -0.10 -0.04 2.40 2.27 1xbzA1 GLN 13 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.23 1xbzA1 GLN 13 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1xbzA1 GLN 13 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1xbzA1 THR 14 H -0.06 0.05 -0.01 -0.55 8.28 7.72 1xbzA1 THR 14 HA -0.07 0.32 0.82 -0.75 4.39 4.71 1xbzA1 THR 14 HB -0.06 -0.02 0.07 -0.04 4.32 4.27 1xbzA1 THR 14 HG23 -0.03 0.05 -0.19 -0.04 1.22 1.00 1xbzA1 MET 15 H -0.13 0.27 0.12 -0.55 8.47 8.19 1xbzA1 MET 15 HA -0.38 0.09 0.27 -0.75 4.52 3.75 1xbzA1 MET 15 HB2 -0.17 -0.01 0.09 -0.04 2.15 2.02 1xbzA1 MET 15 HB3 -0.69 0.07 -0.06 -0.04 2.03 1.32 1xbzA1 MET 15 HG2 -0.08 0.03 0.03 -0.04 2.63 2.57 1xbzA1 MET 15 HG3 -0.03 0.10 -0.03 -0.04 2.56 2.55 1xbzA1 MET 15 HE3 -0.08 0.02 0.01 -0.04 2.10 2.01 1xbzA1 ASP 16 H -0.14 0.12 -0.09 -0.55 8.40 7.75 1xbzA1 ASP 16 HA -0.01 0.12 0.43 -0.75 4.63 4.42 1xbzA1 ASP 16 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 1xbzA1 ASP 16 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1xbzA1 SER 17 H -0.09 0.04 -0.35 -0.55 8.46 7.52 1xbzA1 SER 17 HA -0.02 0.14 0.46 -0.75 4.49 4.31 1xbzA1 SER 17 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1xbzA1 SER 17 HB3 -0.06 -0.05 0.11 -0.04 3.93 3.90 1xbzA1 ALA 18 H -0.16 0.40 -0.08 -0.55 8.40 8.01 1xbzA1 ALA 18 HA -0.04 -0.01 0.49 -0.75 4.34 4.03 1xbzA1 ALA 18 HB3 -0.16 0.03 0.07 -0.04 1.41 1.31 1xbzA1 TYR 19 H -0.20 0.53 -0.18 -0.55 8.29 7.89 1xbzA1 TYR 19 HA 0.06 -0.03 0.43 -0.75 4.56 4.27 1xbzA1 TYR 19 HB2 0.02 0.10 0.08 -0.04 3.06 3.22 1xbzA1 TYR 19 HB3 0.04 0.01 0.04 -0.04 2.98 3.03 1xbzA1 TYR 19 HD2 0.05 -0.05 -0.11 -0.04 7.15 7.01 1xbzA1 TYR 19 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 1xbzA1 GLU 20 H 0.07 0.36 -0.32 -0.55 8.60 8.16 1xbzA1 GLU 20 HA 0.06 0.04 0.44 -0.75 4.29 4.08 1xbzA1 GLU 20 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 1xbzA1 GLU 20 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 1xbzA1 GLU 20 HG2 0.03 -0.02 0.05 -0.04 2.34 2.37 1xbzA1 GLU 20 HG3 0.04 0.15 0.10 -0.04 2.34 2.59 1xbzA1 THR 21 H 0.04 0.30 -0.36 -0.55 8.28 7.71 1xbzA1 THR 21 HA 0.02 0.16 0.78 -0.75 4.39 4.59 1xbzA1 THR 21 HB 0.01 0.13 0.18 -0.04 4.32 4.60 1xbzA1 THR 21 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1xbzA1 THR 22 H 0.08 0.53 0.16 -0.55 8.28 8.51 1xbzA1 THR 22 HA -0.09 -0.02 0.38 -0.75 4.39 3.90 1xbzA1 THR 22 HB -0.22 0.03 0.03 -0.04 4.32 4.12 1xbzA1 THR 22 HG23 0.06 0.03 -0.03 -0.04 1.22 1.25 1xbzA1 ARG 23 H 0.10 0.61 -0.26 -0.55 8.46 8.35 1xbzA1 ARG 23 HA 0.08 0.05 0.37 -0.75 4.34 4.09 1xbzA1 ARG 23 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 1xbzA1 ARG 23 HB3 0.07 0.00 0.09 -0.04 1.80 1.92 1xbzA1 ARG 23 HG2 0.06 0.13 -0.01 -0.04 1.67 1.81 1xbzA1 ARG 23 HG3 0.04 -0.02 -0.21 -0.04 1.67 1.44 1xbzA1 ARG 23 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1xbzA1 ARG 23 HD3 0.07 -0.03 -0.11 -0.04 3.22 3.11 1xbzA1 LEU 24 H 0.02 0.26 -0.47 -0.55 8.37 7.64 1xbzA1 LEU 24 HA 0.01 0.12 0.76 -0.75 4.35 4.49 1xbzA1 LEU 24 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 1xbzA1 LEU 24 HB3 0.01 -0.16 0.02 -0.04 1.64 1.47 1xbzA1 LEU 24 HG 0.02 0.12 0.05 -0.04 1.64 1.79 1xbzA1 LEU 24 HD13 0.02 -0.03 0.08 -0.04 0.93 0.96 1xbzA1 LEU 24 HD23 0.02 -0.01 0.00 -0.04 0.89 0.85 1xbzA1 ILE 25 H -0.04 0.33 0.02 -0.55 8.25 8.02 1xbzA1 ILE 25 HA -0.03 0.26 0.84 -0.75 4.18 4.50 1xbzA1 ILE 25 HB -0.05 -0.03 0.01 -0.04 1.89 1.79 1xbzA1 ILE 25 HG12 -0.03 -0.07 -0.14 -0.04 1.49 1.21 1xbzA1 ILE 25 HG13 -0.03 0.27 -0.03 -0.04 1.21 1.38 1xbzA1 ILE 25 HG23 -0.00 0.01 -0.37 -0.04 0.93 0.52 1xbzA1 ILE 25 HD13 -0.09 -0.01 -0.31 -0.04 0.88 0.43 1xbzA1 ALA 26 H -0.13 0.54 0.04 -0.55 8.40 8.31 1xbzA1 ALA 26 HA -0.32 -0.02 0.21 -0.75 4.34 3.46 1xbzA1 ALA 26 HB3 -0.66 0.01 0.08 -0.04 1.41 0.79 1xbzA1 GLU 27 H -0.05 0.11 -0.27 -0.55 8.60 7.84 1xbzA1 GLU 27 HA -0.02 0.19 0.48 -0.75 4.29 4.19 1xbzA1 GLU 27 HB2 0.01 -0.00 -0.02 -0.04 2.09 2.04 1xbzA1 GLU 27 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1xbzA1 GLU 27 HG2 0.07 -0.05 -0.03 -0.04 2.34 2.28 1xbzA1 GLU 27 HG3 0.06 -0.00 -0.00 -0.04 2.34 2.35 1xbzA1 GLU 28 H -0.06 0.46 -0.53 -0.55 8.60 7.92 1xbzA1 GLU 28 HA -0.02 0.14 0.61 -0.75 4.29 4.28 1xbzA1 GLU 28 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 1xbzA1 GLU 28 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 1xbzA1 GLU 28 HG2 -0.02 -0.07 -0.08 -0.04 2.34 2.14 1xbzA1 GLU 28 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 1xbzA1 VAL 29 H -0.09 0.35 -0.18 -0.55 8.24 7.77 1xbzA1 VAL 29 HA -0.07 0.13 0.83 -0.75 4.13 4.26 1xbzA1 VAL 29 HB -0.12 -0.03 0.05 -0.04 2.12 1.99 1xbzA1 VAL 29 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.60 1xbzA1 VAL 29 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1xbzA1 ASP 30 H -0.11 0.49 0.37 -0.55 8.40 8.60 1xbzA1 ASP 30 HA -0.12 0.25 0.86 -0.75 4.63 4.86 1xbzA1 ASP 30 HB2 -0.12 -0.04 0.13 -0.04 2.71 2.64 1xbzA1 ASP 30 HB3 -0.11 0.03 0.08 -0.04 2.70 2.66 1xbzA1 ILE 31 H -0.15 0.28 0.32 -0.55 8.25 8.15 1xbzA1 ILE 31 HA -0.26 0.35 0.98 -0.75 4.18 4.50 1xbzA1 ILE 31 HB -0.13 -0.15 -0.01 -0.04 1.89 1.55 1xbzA1 ILE 31 HG12 -0.55 0.05 -0.17 -0.04 1.49 0.77 1xbzA1 ILE 31 HG13 -0.23 -0.01 -0.59 -0.04 1.21 0.33 1xbzA1 ILE 31 HG23 -0.24 -0.02 -0.33 -0.04 0.93 0.30 1xbzA1 ILE 31 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.56 1xbzA1 ILE 32 H -0.19 0.80 0.26 -0.55 8.25 8.57 1xbzA1 ILE 32 HA -0.12 0.09 1.01 -0.75 4.18 4.41 1xbzA1 ILE 32 HB -0.10 0.10 0.09 -0.04 1.89 1.94 1xbzA1 ILE 32 HG12 -0.21 -0.05 -0.09 -0.04 1.49 1.10 1xbzA1 ILE 32 HG13 -0.21 0.03 -0.30 -0.04 1.21 0.69 1xbzA1 ILE 32 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.64 1xbzA1 ILE 32 HD13 -0.38 0.03 -0.05 -0.04 0.88 0.43 1xbzA1 GLU 33 H -0.07 0.65 0.26 -0.55 8.60 8.89 1xbzA1 GLU 33 HA -0.05 0.21 0.87 -0.75 4.29 4.57 1xbzA1 GLU 33 HB2 -0.02 0.03 -0.14 -0.04 2.09 1.91 1xbzA1 GLU 33 HB3 -0.04 0.13 0.09 -0.04 1.99 2.12 1xbzA1 GLU 33 HG2 -0.02 -0.22 -0.70 -0.04 2.34 1.36 1xbzA1 GLU 33 HG3 -0.01 0.13 -0.39 -0.04 2.34 2.02 1xbzA1 VAL 34 H -0.04 0.72 0.28 -0.55 8.24 8.65 1xbzA1 VAL 34 HA -0.03 0.09 0.81 -0.75 4.13 4.24 1xbzA1 VAL 34 HB -0.05 -0.11 0.24 -0.04 2.12 2.17 1xbzA1 VAL 34 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1xbzA1 VAL 34 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1xbzA1 GLY 35 H -0.03 0.46 0.10 -0.55 8.43 8.41 1xbzA1 GLY 35 HA2 -0.02 0.04 0.24 -0.51 4.01 3.77 1xbzA1 GLY 35 HA3 -0.02 0.00 0.10 -0.51 4.01 3.59 1xbzA1 THR 36 H -0.02 0.14 0.15 -0.55 8.28 7.99 1xbzA1 THR 36 HA -0.03 0.17 0.38 -0.75 4.39 4.15 1xbzA1 THR 36 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 1xbzA1 THR 36 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.13 1xbzA1 ILE 37 H -0.02 0.03 -0.19 -0.55 8.25 7.52 1xbzA1 ILE 37 HA -0.03 0.10 0.32 -0.75 4.18 3.81 1xbzA1 ILE 37 HB -0.02 -0.13 -0.14 -0.04 1.89 1.56 1xbzA1 ILE 37 HG12 -0.02 -0.10 -0.01 -0.04 1.49 1.32 1xbzA1 ILE 37 HG13 -0.02 0.09 -0.09 -0.04 1.21 1.15 1xbzA1 ILE 37 HG23 -0.02 0.08 -0.44 -0.04 0.93 0.50 1xbzA1 ILE 37 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1xbzA1 LEU 38 H -0.03 0.07 -0.32 -0.55 8.37 7.54 1xbzA1 LEU 38 HA -0.04 0.18 0.58 -0.75 4.35 4.31 1xbzA1 LEU 38 HB2 -0.04 -0.03 0.18 -0.04 1.64 1.70 1xbzA1 LEU 38 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1xbzA1 LEU 38 HG -0.06 -0.02 -0.15 -0.04 1.64 1.38 1xbzA1 LEU 38 HD13 -0.08 -0.02 -0.33 -0.04 0.93 0.45 1xbzA1 LEU 38 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.76 1xbzA1 CYS 39 H -0.04 0.57 -0.12 -0.55 8.50 8.37 1xbzA1 CYS 39 HA -0.04 0.02 0.40 -0.75 4.58 4.20 1xbzA1 CYS 39 HB2 -0.04 0.15 0.07 -0.04 2.97 3.11 1xbzA1 CYS 39 HB3 -0.04 -0.04 -0.07 -0.04 2.97 2.78 1xbzA1 VAL 40 H -0.03 0.51 -0.24 -0.55 8.24 7.93 1xbzA1 VAL 40 HA -0.03 0.05 0.40 -0.75 4.13 3.79 1xbzA1 VAL 40 HB -0.03 0.04 0.08 -0.04 2.12 2.18 1xbzA1 VAL 40 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1xbzA1 VAL 40 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 1xbzA1 GLY 41 H -0.03 0.31 -0.15 -0.55 8.43 8.01 1xbzA1 GLY 41 HA2 -0.03 -0.01 0.47 -0.51 4.01 3.93 1xbzA1 GLY 41 HA3 -0.03 0.17 0.46 -0.51 4.01 4.10 1xbzA1 GLU 42 H -0.04 0.51 -0.02 -0.55 8.60 8.51 1xbzA1 GLU 42 HA -0.03 0.19 0.93 -0.75 4.29 4.63 1xbzA1 GLU 42 HB2 -0.05 0.12 0.06 -0.04 2.09 2.18 1xbzA1 GLU 42 HB3 -0.04 -0.09 0.04 -0.04 1.99 1.85 1xbzA1 GLU 42 HG2 -0.05 0.19 -0.14 -0.04 2.34 2.31 1xbzA1 GLU 42 HG3 -0.08 -0.15 -0.06 -0.04 2.34 2.02 1xbzA1 GLY 43 H -0.03 0.35 -0.04 -0.55 8.43 8.16 1xbzA1 GLY 43 HA2 -0.03 0.20 0.43 -0.51 4.01 4.10 1xbzA1 GLY 43 HA3 -0.03 0.05 0.64 -0.51 4.01 4.17 1xbzA1 VAL 44 H -0.03 0.21 0.18 -0.55 8.24 8.06 1xbzA1 VAL 44 HA -0.05 0.01 0.22 -0.75 4.13 3.56 1xbzA1 VAL 44 HB -0.04 -0.01 0.11 -0.04 2.12 2.13 1xbzA1 VAL 44 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.88 1xbzA1 VAL 44 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1xbzA1 ARG 45 H -0.02 0.16 -0.29 -0.55 8.46 7.75 1xbzA1 ARG 45 HA -0.01 0.09 0.52 -0.75 4.34 4.18 1xbzA1 ARG 45 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 1xbzA1 ARG 45 HB3 -0.01 0.02 0.10 -0.04 1.80 1.86 1xbzA1 ARG 45 HG2 -0.02 0.30 -0.05 -0.04 1.67 1.86 1xbzA1 ARG 45 HG3 -0.01 -0.03 -0.38 -0.04 1.67 1.21 1xbzA1 ARG 45 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1xbzA1 ARG 45 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1xbzA1 ALA 46 H -0.03 0.64 -0.32 -0.55 8.40 8.15 1xbzA1 ALA 46 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1xbzA1 ALA 46 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.28 1xbzA1 VAL 47 H -0.03 0.24 -0.22 -0.55 8.24 7.68 1xbzA1 VAL 47 HA -0.03 -0.02 0.36 -0.75 4.13 3.69 1xbzA1 VAL 47 HB -0.06 0.17 0.16 -0.04 2.12 2.34 1xbzA1 VAL 47 HG13 -0.09 0.09 -0.28 -0.04 0.97 0.66 1xbzA1 VAL 47 HG23 -0.08 -0.05 0.00 -0.04 0.95 0.78 1xbzA1 ARG 48 H -0.02 0.28 -0.04 -0.55 8.46 8.12 1xbzA1 ARG 48 HA -0.01 0.38 0.45 -0.75 4.34 4.39 1xbzA1 ARG 48 HB2 -0.02 -0.02 0.16 -0.04 1.90 1.99 1xbzA1 ARG 48 HB3 -0.01 -0.04 0.17 -0.04 1.80 1.88 1xbzA1 ARG 48 HG2 -0.00 -0.04 -0.16 -0.04 1.67 1.43 1xbzA1 ARG 48 HG3 -0.00 0.10 0.03 -0.04 1.67 1.76 1xbzA1 ARG 48 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1xbzA1 ARG 48 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1xbzA1 ASP 49 H 0.01 0.54 -0.14 -0.55 8.40 8.27 1xbzA1 ASP 49 HA 0.00 0.06 0.36 -0.75 4.63 4.29 1xbzA1 ASP 49 HB2 0.08 0.03 0.12 -0.04 2.71 2.90 1xbzA1 ASP 49 HB3 0.13 -0.06 -0.03 -0.04 2.70 2.70 1xbzA1 LEU 50 H 0.05 0.49 -0.18 -0.55 8.37 8.19 1xbzA1 LEU 50 HA 0.10 -0.03 0.33 -0.75 4.35 4.00 1xbzA1 LEU 50 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 1xbzA1 LEU 50 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1xbzA1 LEU 50 HG 0.18 -0.03 0.02 -0.04 1.64 1.77 1xbzA1 LEU 50 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1xbzA1 LEU 50 HD23 0.36 -0.02 -0.05 -0.04 0.89 1.13 1xbzA1 LYS 51 H 0.01 0.60 -0.16 -0.55 8.42 8.31 1xbzA1 LYS 51 HA 0.02 0.09 0.35 -0.75 4.32 4.02 1xbzA1 LYS 51 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1xbzA1 LYS 51 HB3 -0.01 0.07 0.05 -0.04 1.79 1.85 1xbzA1 LYS 51 HG2 0.00 0.16 0.08 -0.04 1.46 1.65 1xbzA1 LYS 51 HG3 0.00 -0.08 -0.06 -0.04 1.46 1.29 1xbzA1 LYS 51 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 1xbzA1 LYS 51 HD3 -0.04 -0.13 0.10 -0.04 1.68 1.57 1xbzA1 LYS 51 HE2 0.00 -0.01 0.09 -0.04 2.99 3.03 1xbzA1 LYS 51 HE3 0.01 -0.04 0.19 -0.04 2.99 3.11 1xbzA1 ALA 52 H -0.03 0.40 -0.32 -0.55 8.40 7.91 1xbzA1 ALA 52 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1xbzA1 ALA 52 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1xbzA1 LEU 53 H -0.17 0.41 -0.17 -0.55 8.37 7.89 1xbzA1 LEU 53 HA -0.32 0.01 0.55 -0.75 4.35 3.84 1xbzA1 LEU 53 HB2 -0.65 0.08 0.11 -0.04 1.64 1.14 1xbzA1 LEU 53 HB3 -1.48 -0.08 -0.06 -0.04 1.64 -0.02 1xbzA1 LEU 53 HG -0.27 0.06 0.01 -0.04 1.64 1.40 1xbzA1 LEU 53 HD13 -0.42 -0.05 -0.10 -0.04 0.93 0.32 1xbzA1 LEU 53 HD23 -0.35 -0.01 0.00 -0.04 0.89 0.49 1xbzA1 TYR 54 H -0.08 0.42 -0.36 -0.55 8.29 7.72 1xbzA1 TYR 54 HA 0.16 0.09 0.75 -0.75 4.56 4.80 1xbzA1 TYR 54 HB2 -0.08 0.04 0.10 -0.04 3.06 3.08 1xbzA1 TYR 54 HB3 -0.18 -0.04 0.06 -0.04 2.98 2.78 1xbzA1 TYR 54 HD2 0.04 0.06 -0.06 -0.04 7.15 7.14 1xbzA1 TYR 54 HE2 0.03 -0.05 -0.08 -0.04 6.85 6.71 1xbzA1 PRO 55 HA 0.04 0.16 0.48 -0.51 4.44 4.61 1xbzA1 PRO 55 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 1xbzA1 PRO 55 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 1xbzA1 PRO 55 HG2 0.10 -0.08 0.03 -0.04 2.03 2.04 1xbzA1 PRO 55 HG3 0.02 0.02 0.03 -0.04 2.03 2.05 1xbzA1 PRO 55 HD2 0.17 0.11 -0.06 -0.04 3.68 3.86 1xbzA1 PRO 55 HD3 0.01 0.31 -0.51 -0.04 3.65 3.42 1xbzA1 HIS 56 H 0.56 0.05 -0.28 -0.55 8.41 8.19 1xbzA1 HIS 56 HA -0.01 0.14 0.62 -0.75 4.63 4.62 1xbzA1 HIS 56 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 1xbzA1 HIS 56 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 1xbzA1 HIS 56 HD2 -0.00 0.00 -0.05 -0.04 6.97 6.88 1xbzA1 HIS 56 HE1 0.17 0.04 0.02 -0.04 7.75 7.94 1xbzA1 LYS 57 H -0.16 0.40 -0.35 -0.55 8.42 7.76 1xbzA1 LYS 57 HA -0.21 0.20 0.91 -0.75 4.32 4.46 1xbzA1 LYS 57 HB2 -0.18 0.06 -0.00 -0.04 1.87 1.72 1xbzA1 LYS 57 HB3 -0.23 -0.05 -0.04 -0.04 1.79 1.43 1xbzA1 LYS 57 HG2 -0.81 -0.15 -0.22 -0.04 1.46 0.24 1xbzA1 LYS 57 HG3 -0.36 -0.07 -0.08 -0.04 1.46 0.90 1xbzA1 LYS 57 HD2 -0.23 -0.01 -0.11 -0.04 1.69 1.30 1xbzA1 LYS 57 HD3 -0.25 0.07 0.02 -0.04 1.68 1.48 1xbzA1 LYS 57 HE2 -0.40 -0.15 -0.10 -0.04 2.99 2.30 1xbzA1 LYS 57 HE3 -0.21 0.16 0.04 -0.04 2.99 2.94 1xbzA1 ILE 58 H -0.25 0.39 0.28 -0.55 8.25 8.11 1xbzA1 ILE 58 HA -0.32 0.13 0.74 -0.75 4.18 3.98 1xbzA1 ILE 58 HB -0.52 -0.04 0.19 -0.04 1.89 1.48 1xbzA1 ILE 58 HG12 -0.37 0.05 0.02 -0.04 1.49 1.14 1xbzA1 ILE 58 HG13 -0.26 0.09 0.08 -0.04 1.21 1.07 1xbzA1 ILE 58 HG23 -1.51 -0.04 -0.23 -0.04 0.93 -0.88 1xbzA1 ILE 58 HD13 -0.33 -0.01 -0.05 -0.04 0.88 0.45 1xbzA1 VAL 59 H -0.24 0.25 0.23 -0.55 8.24 7.93 1xbzA1 VAL 59 HA -0.15 0.32 1.00 -0.75 4.13 4.54 1xbzA1 VAL 59 HB -0.09 0.08 0.18 -0.04 2.12 2.25 1xbzA1 VAL 59 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 1xbzA1 VAL 59 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.71 1xbzA1 LEU 60 H -0.11 0.59 0.28 -0.55 8.37 8.58 1xbzA1 LEU 60 HA 0.02 0.25 0.85 -0.75 4.35 4.72 1xbzA1 LEU 60 HB2 0.08 0.08 -0.22 -0.04 1.64 1.54 1xbzA1 LEU 60 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 1xbzA1 LEU 60 HG 0.24 0.03 -0.29 -0.04 1.64 1.58 1xbzA1 LEU 60 HD13 0.03 -0.05 -0.44 -0.04 0.93 0.42 1xbzA1 LEU 60 HD23 0.15 0.01 -0.46 -0.04 0.89 0.55 1xbzA1 ALA 61 H -0.05 0.78 0.32 -0.55 8.40 8.91 1xbzA1 ALA 61 HA -0.06 0.12 0.93 -0.75 4.34 4.58 1xbzA1 ALA 61 HB3 -0.13 0.02 0.14 -0.04 1.41 1.40 1xbzA1 ASP 62 H -0.04 0.78 0.09 -0.55 8.40 8.68 1xbzA1 ASP 62 HA -0.03 0.03 0.51 -0.75 4.63 4.39 1xbzA1 ASP 62 HB2 -0.01 0.05 -0.11 -0.04 2.71 2.60 1xbzA1 ASP 62 HB3 -0.02 -0.14 0.16 -0.04 2.70 2.66 1xbzA1 ALA 63 H -0.06 0.43 -0.03 -0.55 8.40 8.19 1xbzA1 ALA 63 HA -0.05 0.10 0.21 -0.75 4.34 3.84 1xbzA1 ALA 63 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 1xbzA1 LYS 64 H -0.06 0.01 -0.21 -0.55 8.42 7.60 1xbzA1 LYS 64 HA -0.08 -0.06 -0.03 -0.75 4.32 3.39 1xbzA1 LYS 64 HB2 -0.06 0.16 -0.16 -0.04 1.87 1.78 1xbzA1 LYS 64 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 1xbzA1 LYS 64 HG2 -0.08 -0.04 -0.14 -0.04 1.46 1.16 1xbzA1 LYS 64 HG3 -0.05 0.08 -0.30 -0.04 1.46 1.14 1xbzA1 LYS 64 HD2 -0.07 0.03 -0.08 -0.04 1.69 1.53 1xbzA1 LYS 64 HD3 -0.10 -0.00 -0.06 -0.04 1.68 1.48 1xbzA1 LYS 64 HE2 -0.18 -0.01 -0.09 -0.04 2.99 2.67 1xbzA1 LYS 64 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1xbzA1 ILE 65 H -0.06 0.50 0.04 -0.55 8.25 8.18 1xbzA1 ILE 65 HA -0.04 0.08 0.27 -0.75 4.18 3.74 1xbzA1 ILE 65 HB -0.05 -0.00 0.19 -0.04 1.89 1.98 1xbzA1 ILE 65 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 1xbzA1 ILE 65 HG13 -0.06 -0.04 -0.04 -0.04 1.21 1.03 1xbzA1 ILE 65 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 1xbzA1 ILE 65 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 1xbzA1 ALA 66 H -0.02 0.15 0.26 -0.55 8.40 8.24 1xbzA1 ALA 66 HA -0.01 0.13 0.78 -0.75 4.34 4.48 1xbzA1 ALA 66 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1xbzA1 ASP 67 H -0.01 0.29 0.15 -0.55 8.40 8.28 1xbzA1 ASP 67 HA 0.01 0.02 0.49 -0.75 4.63 4.40 1xbzA1 ASP 67 HB2 0.01 0.17 -0.33 -0.04 2.71 2.52 1xbzA1 ASP 67 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 1xbzA1 ALA 68 H 0.01 0.17 0.15 -0.55 8.40 8.19 1xbzA1 ALA 68 HA 0.01 0.06 0.37 -0.75 4.34 4.03 1xbzA1 ALA 68 HB3 0.01 0.09 0.13 -0.04 1.41 1.59 1xbzA1 GLY 69 H 0.02 0.09 -0.05 -0.55 8.43 7.94 1xbzA1 GLY 69 HA2 0.01 0.08 0.15 -0.51 4.01 3.74 1xbzA1 GLY 69 HA3 0.02 0.24 0.28 -0.51 4.01 4.04 1xbzA1 LYS 70 H 0.03 0.04 -0.18 -0.55 8.42 7.76 1xbzA1 LYS 70 HA 0.06 0.22 0.26 -0.75 4.32 4.11 1xbzA1 LYS 70 HB2 0.04 -0.09 0.05 -0.04 1.87 1.82 1xbzA1 LYS 70 HB3 0.05 0.10 -0.06 -0.04 1.79 1.83 1xbzA1 LYS 70 HG2 0.05 0.18 0.03 -0.04 1.46 1.68 1xbzA1 LYS 70 HG3 0.04 -0.19 0.01 -0.04 1.46 1.28 1xbzA1 LYS 70 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 1xbzA1 LYS 70 HD3 0.03 0.09 -0.00 -0.04 1.68 1.76 1xbzA1 LYS 70 HE2 0.03 0.04 -0.00 -0.04 2.99 3.01 1xbzA1 LYS 70 HE3 0.03 0.07 0.02 -0.04 2.99 3.07 1xbzA1 ILE 71 H 0.03 -0.00 -0.23 -0.55 8.25 7.49 1xbzA1 ILE 71 HA 0.03 0.13 0.40 -0.75 4.18 4.00 1xbzA1 ILE 71 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1xbzA1 ILE 71 HG12 0.02 0.08 0.00 -0.04 1.49 1.56 1xbzA1 ILE 71 HG13 0.02 -0.11 -0.00 -0.04 1.21 1.08 1xbzA1 ILE 71 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1xbzA1 ILE 71 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1xbzA1 LEU 72 H 0.01 0.59 0.03 -0.55 8.37 8.46 1xbzA1 LEU 72 HA -0.02 0.04 0.47 -0.75 4.35 4.08 1xbzA1 LEU 72 HB2 -0.01 0.10 0.09 -0.04 1.64 1.78 1xbzA1 LEU 72 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.49 1xbzA1 LEU 72 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1xbzA1 LEU 72 HD13 -0.02 0.05 0.05 -0.04 0.93 0.98 1xbzA1 LEU 72 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.85 1xbzA1 SER 73 H 0.03 0.48 -0.20 -0.55 8.46 8.23 1xbzA1 SER 73 HA -0.07 -0.02 0.48 -0.75 4.49 4.13 1xbzA1 SER 73 HB2 0.32 0.02 0.02 -0.04 3.95 4.27 1xbzA1 SER 73 HB3 0.09 -0.06 0.12 -0.04 3.93 4.04 1xbzA1 ARG 74 H 0.08 0.46 -0.23 -0.55 8.46 8.22 1xbzA1 ARG 74 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1xbzA1 ARG 74 HB2 0.13 0.06 0.14 -0.04 1.90 2.19 1xbzA1 ARG 74 HB3 0.06 0.06 0.15 -0.04 1.80 2.04 1xbzA1 ARG 74 HG2 0.09 -0.02 -0.14 -0.04 1.67 1.57 1xbzA1 ARG 74 HG3 0.24 0.02 0.04 -0.04 1.67 1.92 1xbzA1 ARG 74 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.20 1xbzA1 ARG 74 HD3 0.13 0.00 -0.02 -0.04 3.22 3.29 1xbzA1 MET 75 H -0.01 0.43 -0.21 -0.55 8.47 8.13 1xbzA1 MET 75 HA -0.03 0.04 0.44 -0.75 4.52 4.23 1xbzA1 MET 75 HB2 -0.05 0.08 0.16 -0.04 2.15 2.30 1xbzA1 MET 75 HB3 -0.04 -0.08 0.01 -0.04 2.03 1.88 1xbzA1 MET 75 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 1xbzA1 MET 75 HG3 -0.00 0.23 0.10 -0.04 2.56 2.85 1xbzA1 MET 75 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1xbzA1 CYS 76 H -0.14 0.46 -0.10 -0.55 8.50 8.17 1xbzA1 CYS 76 HA -0.17 -0.02 0.54 -0.75 4.58 4.17 1xbzA1 CYS 76 HB2 -0.46 0.14 0.14 -0.04 2.97 2.75 1xbzA1 CYS 76 HB3 -0.39 -0.04 0.01 -0.04 2.97 2.50 1xbzA1 PHE 77 H -0.29 0.66 -0.06 -0.55 8.34 8.11 1xbzA1 PHE 77 HA -0.29 0.11 0.45 -0.75 4.62 4.13 1xbzA1 PHE 77 HB2 -0.94 -0.01 0.03 -0.04 3.15 2.18 1xbzA1 PHE 77 HB3 -1.66 0.06 -0.02 -0.04 3.06 1.40 1xbzA1 PHE 77 HD2 -0.12 0.18 -0.18 -0.04 7.28 7.12 1xbzA1 PHE 77 HE2 0.04 0.10 -0.27 -0.04 7.38 7.21 1xbzA1 PHE 77 HZ 0.06 0.07 -0.13 -0.04 7.32 7.28 1xbzA1 GLU 78 H -0.22 0.62 -0.15 -0.55 8.60 8.31 1xbzA1 GLU 78 HA 0.02 0.09 0.52 -0.75 4.29 4.15 1xbzA1 GLU 78 HB2 -0.02 0.08 0.15 -0.04 2.09 2.25 1xbzA1 GLU 78 HB3 0.03 -0.07 0.05 -0.04 1.99 1.97 1xbzA1 GLU 78 HG2 0.22 -0.01 0.05 -0.04 2.34 2.55 1xbzA1 GLU 78 HG3 0.07 0.07 0.07 -0.04 2.34 2.51 1xbzA1 ALA 79 H -0.10 0.28 -0.49 -0.55 8.40 7.54 1xbzA1 ALA 79 HA -0.02 0.08 0.62 -0.75 4.34 4.27 1xbzA1 ALA 79 HB3 -0.06 -0.04 0.12 -0.04 1.41 1.39 1xbzA1 ASN 80 H -0.05 0.41 -0.60 -0.55 8.53 7.75 1xbzA1 ASN 80 HA 0.04 0.17 0.25 -0.75 4.76 4.47 1xbzA1 ASN 80 HB2 -0.00 0.14 0.06 -0.04 2.88 3.04 1xbzA1 ASN 80 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 1xbzA1 ASN 80 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.97 1xbzA1 ASN 80 HD22 0.09 0.10 0.01 -0.04 7.74 7.89 1xbzA1 ALA 81 H -0.12 0.29 -0.15 -0.55 8.40 7.87 1xbzA1 ALA 81 HA -0.08 -0.00 0.52 -0.75 4.34 4.02 1xbzA1 ALA 81 HB3 -0.33 -0.04 -0.14 -0.04 1.41 0.86 1xbzA1 ASP 82 H -0.08 0.39 0.39 -0.55 8.40 8.55 1xbzA1 ASP 82 HA 0.18 0.25 0.88 -0.75 4.63 5.19 1xbzA1 ASP 82 HB2 -0.40 -0.07 0.24 -0.04 2.71 2.45 1xbzA1 ASP 82 HB3 -0.27 -0.00 0.08 -0.04 2.70 2.47 1xbzA1 TRP 83 H 0.05 0.41 0.35 -0.55 7.97 8.23 1xbzA1 TRP 83 HA 0.15 0.36 0.99 -0.75 4.62 5.37 1xbzA1 TRP 83 HB2 -0.02 -0.14 -0.09 -0.04 3.23 2.93 1xbzA1 TRP 83 HB3 0.00 -0.02 -0.12 -0.04 3.23 3.05 1xbzA1 TRP 83 HD1 0.09 0.23 -0.35 -0.04 7.22 7.15 1xbzA1 TRP 83 HE1 0.05 0.11 -0.14 -0.04 10.20 10.18 1xbzA1 TRP 83 HE3 -0.04 -0.12 -0.26 -0.04 7.59 7.13 1xbzA1 TRP 83 HZ2 0.08 0.09 -0.12 -0.04 7.44 7.45 1xbzA1 TRP 83 HZ3 -0.10 -0.07 -0.23 -0.04 7.13 6.68 1xbzA1 TRP 83 HH2 -0.19 0.05 -0.17 -0.04 7.19 6.84 1xbzA1 VAL 84 H 0.17 0.57 0.36 -0.55 8.24 8.79 1xbzA1 VAL 84 HA -0.05 0.16 0.91 -0.75 4.13 4.41 1xbzA1 VAL 84 HB -0.14 -0.06 0.13 -0.04 2.12 2.01 1xbzA1 VAL 84 HG13 -0.61 0.02 -0.21 -0.04 0.97 0.12 1xbzA1 VAL 84 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88 1xbzA1 THR 85 H -0.05 0.24 0.32 -0.55 8.28 8.24 1xbzA1 THR 85 HA -0.10 0.39 1.18 -0.75 4.39 5.11 1xbzA1 THR 85 HB -0.11 0.06 -0.06 -0.04 4.32 4.17 1xbzA1 THR 85 HG23 -0.04 0.02 -0.23 -0.04 1.22 0.94 1xbzA1 VAL 86 H -0.18 0.78 0.37 -0.55 8.24 8.66 1xbzA1 VAL 86 HA -0.09 0.04 0.77 -0.75 4.13 4.09 1xbzA1 VAL 86 HB -0.20 0.03 0.03 -0.04 2.12 1.94 1xbzA1 VAL 86 HG13 -0.10 0.06 -0.17 -0.04 0.97 0.71 1xbzA1 VAL 86 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 1xbzA1 ILE 87 H -0.09 0.50 -0.20 -0.55 8.25 7.91 1xbzA1 ILE 87 HA -0.16 0.05 0.56 -0.75 4.18 3.88 1xbzA1 ILE 87 HB -0.07 0.04 -0.04 -0.04 1.89 1.78 1xbzA1 ILE 87 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 1xbzA1 ILE 87 HG13 -0.04 -0.13 0.06 -0.04 1.21 1.06 1xbzA1 ILE 87 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 1xbzA1 ILE 87 HD13 -0.10 0.06 0.08 -0.04 0.88 0.87 1xbzA1 CYS 88 H -0.15 0.32 0.28 -0.55 8.50 8.40 1xbzA1 CYS 88 HA -0.30 0.06 0.23 -0.75 4.58 3.82 1xbzA1 CYS 88 HB2 0.24 -0.07 -0.01 -0.04 2.97 3.09 1xbzA1 CYS 88 HB3 -0.37 0.05 0.00 -0.04 2.97 2.62 1xbzA1 CYS 89 H 0.06 0.04 -0.22 -0.55 8.50 7.84 1xbzA1 CYS 89 HA 0.20 0.14 0.64 -0.75 4.58 4.81 1xbzA1 CYS 89 HB2 0.12 -0.02 0.15 -0.04 2.97 3.18 1xbzA1 CYS 89 HB3 0.15 0.07 0.10 -0.04 2.97 3.24 1xbzA1 ALA 90 H 0.06 0.42 -0.43 -0.55 8.40 7.90 1xbzA1 ALA 90 HA 0.05 0.07 0.43 -0.75 4.34 4.14 1xbzA1 ALA 90 HB3 0.02 -0.02 0.01 -0.04 1.41 1.37 1xbzA1 ASP 91 H 0.06 0.13 0.24 -0.55 8.40 8.28 1xbzA1 ASP 91 HA 0.08 0.12 0.53 -0.75 4.63 4.60 1xbzA1 ASP 91 HB2 0.05 0.13 0.23 -0.04 2.71 3.07 1xbzA1 ASP 91 HB3 0.05 -0.15 0.18 -0.04 2.70 2.73 1xbzA1 ILE 92 H 0.09 0.19 0.20 -0.55 8.25 8.17 1xbzA1 ILE 92 HA 0.18 0.15 0.40 -0.75 4.18 4.16 1xbzA1 ILE 92 HB 0.09 0.05 0.14 -0.04 1.89 2.13 1xbzA1 ILE 92 HG12 0.07 0.07 -0.03 -0.04 1.49 1.56 1xbzA1 ILE 92 HG13 0.11 -0.04 -0.06 -0.04 1.21 1.17 1xbzA1 ILE 92 HG23 0.05 0.00 -0.07 -0.04 0.93 0.87 1xbzA1 ILE 92 HD13 0.23 0.03 -0.09 -0.04 0.88 1.01 1xbzA1 ASN 93 H 0.06 0.07 -0.27 -0.55 8.53 7.84 1xbzA1 ASN 93 HA 0.05 0.17 0.55 -0.75 4.76 4.78 1xbzA1 ASN 93 HB2 0.04 -0.05 0.02 -0.04 2.88 2.85 1xbzA1 ASN 93 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 1xbzA1 ASN 93 HD21 0.03 0.08 0.00 -0.04 7.03 7.11 1xbzA1 ASN 93 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 1xbzA1 THR 94 H 0.05 0.25 -0.29 -0.55 8.28 7.75 1xbzA1 THR 94 HA 0.03 -0.15 0.53 -0.75 4.39 4.05 1xbzA1 THR 94 HB 0.04 0.36 0.00 -0.04 4.32 4.68 1xbzA1 THR 94 HG23 0.01 -0.04 -0.37 -0.04 1.22 0.78 1xbzA1 ALA 95 H 0.06 0.37 -0.25 -0.55 8.40 8.03 1xbzA1 ALA 95 HA -0.01 0.00 0.27 -0.75 4.34 3.85 1xbzA1 ALA 95 HB3 0.04 0.06 -0.00 -0.04 1.41 1.47 1xbzA1 LYS 96 H 0.06 0.44 -0.18 -0.55 8.42 8.19 1xbzA1 LYS 96 HA 0.05 0.15 0.39 -0.75 4.32 4.15 1xbzA1 LYS 96 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 1xbzA1 LYS 96 HB3 0.04 0.02 0.00 -0.04 1.79 1.81 1xbzA1 LYS 96 HG2 0.07 0.10 0.06 -0.04 1.46 1.64 1xbzA1 LYS 96 HG3 0.08 0.22 0.10 -0.04 1.46 1.82 1xbzA1 LYS 96 HD2 0.05 -0.09 -0.09 -0.04 1.69 1.51 1xbzA1 LYS 96 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1xbzA1 LYS 96 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 1xbzA1 LYS 96 HE3 0.05 0.11 0.04 -0.04 2.99 3.15 1xbzA1 GLY 97 H 0.04 0.51 -0.28 -0.55 8.43 8.15 1xbzA1 GLY 97 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 1xbzA1 GLY 97 HA3 0.04 -0.11 0.27 -0.51 4.01 3.70 1xbzA1 ALA 98 H 0.04 0.50 -0.26 -0.55 8.40 8.13 1xbzA1 ALA 98 HA 0.09 0.07 0.21 -0.75 4.34 3.95 1xbzA1 ALA 98 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 1xbzA1 LEU 99 H 0.04 0.50 -0.25 -0.55 8.37 8.11 1xbzA1 LEU 99 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 1xbzA1 LEU 99 HB2 0.02 -0.03 0.04 -0.04 1.64 1.62 1xbzA1 LEU 99 HB3 0.03 0.10 0.10 -0.04 1.64 1.83 1xbzA1 LEU 99 HG 0.01 -0.01 -0.15 -0.04 1.64 1.44 1xbzA1 LEU 99 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1xbzA1 LEU 99 HD23 0.03 0.02 -0.12 -0.04 0.89 0.77 1xbzA1 ASP 100 H 0.03 0.54 -0.15 -0.55 8.40 8.28 1xbzA1 ASP 100 HA 0.01 0.07 0.44 -0.75 4.63 4.39 1xbzA1 ASP 100 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1xbzA1 ASP 100 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 1xbzA1 VAL 101 H 0.05 0.40 -0.22 -0.55 8.24 7.93 1xbzA1 VAL 101 HA 0.08 0.03 0.39 -0.75 4.13 3.88 1xbzA1 VAL 101 HB 0.14 0.08 0.07 -0.04 2.12 2.37 1xbzA1 VAL 101 HG13 0.26 -0.01 -0.20 -0.04 0.97 0.97 1xbzA1 VAL 101 HG23 0.10 0.05 0.07 -0.04 0.95 1.13 1xbzA1 ALA 102 H -0.01 0.49 -0.21 -0.55 8.40 8.12 1xbzA1 ALA 102 HA -1.17 -0.01 0.15 -0.75 4.34 2.56 1xbzA1 ALA 102 HB3 -0.02 0.02 -0.21 -0.04 1.41 1.16 1xbzA1 LYS 103 H -0.05 0.47 -0.33 -0.55 8.42 7.95 1xbzA1 LYS 103 HA -0.05 0.07 0.36 -0.75 4.32 3.95 1xbzA1 LYS 103 HB2 -0.03 0.09 0.15 -0.04 1.87 2.04 1xbzA1 LYS 103 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 1xbzA1 LYS 103 HG2 -0.02 0.00 0.04 -0.04 1.46 1.45 1xbzA1 LYS 103 HG3 -0.02 0.12 0.07 -0.04 1.46 1.59 1xbzA1 LYS 103 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1xbzA1 LYS 103 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1xbzA1 LYS 103 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1xbzA1 LYS 103 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1xbzA1 GLU 104 H -0.05 0.38 -0.23 -0.55 8.60 8.15 1xbzA1 GLU 104 HA -0.13 -0.00 0.45 -0.75 4.29 3.86 1xbzA1 GLU 104 HB2 -0.12 0.18 0.09 -0.04 2.09 2.19 1xbzA1 GLU 104 HB3 -0.37 -0.07 0.00 -0.04 1.99 1.51 1xbzA1 GLU 104 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 1xbzA1 GLU 104 HG3 -0.03 0.17 0.10 -0.04 2.34 2.54 1xbzA1 PHE 105 H -0.02 0.37 -0.31 -0.55 8.34 7.82 1xbzA1 PHE 105 HA -0.06 0.12 0.75 -0.75 4.62 4.67 1xbzA1 PHE 105 HB2 -0.55 0.00 0.02 -0.04 3.15 2.59 1xbzA1 PHE 105 HB3 -0.06 0.07 0.11 -0.04 3.06 3.15 1xbzA1 PHE 105 HD2 -0.08 0.17 -0.06 -0.04 7.28 7.27 1xbzA1 PHE 105 HE2 0.04 -0.04 -0.08 -0.04 7.38 7.26 1xbzA1 PHE 105 HZ 0.05 -0.06 -0.07 -0.04 7.32 7.20 1xbzA1 ASN 106 H -0.04 0.30 -0.32 -0.55 8.53 7.93 1xbzA1 ASN 106 HA 0.00 0.02 0.36 -0.75 4.76 4.38 1xbzA1 ASN 106 HB2 0.04 0.13 0.03 -0.04 2.88 3.05 1xbzA1 ASN 106 HB3 0.04 -0.07 0.24 -0.04 2.79 2.96 1xbzA1 ASN 106 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 1xbzA1 ASN 106 HD22 0.01 0.03 -0.16 -0.04 7.74 7.57 1xbzA1 GLY 107 H -0.11 0.42 -0.18 -0.55 8.43 8.01 1xbzA1 GLY 107 HA2 0.24 0.17 0.90 -0.51 4.01 4.81 1xbzA1 GLY 107 HA3 0.19 0.06 0.38 -0.51 4.01 4.13 1xbzA1 ASP 108 H 0.48 0.45 0.37 -0.55 8.40 9.15 1xbzA1 ASP 108 HA 0.05 0.12 0.72 -0.75 4.63 4.76 1xbzA1 ASP 108 HB2 0.08 0.13 -0.42 -0.04 2.71 2.45 1xbzA1 ASP 108 HB3 -0.34 -0.08 -0.12 -0.04 2.70 2.11 1xbzA1 VAL 109 H -0.04 0.26 0.20 -0.55 8.24 8.10 1xbzA1 VAL 109 HA 0.02 0.22 0.98 -0.75 4.13 4.59 1xbzA1 VAL 109 HB -0.03 0.02 0.05 -0.04 2.12 2.11 1xbzA1 VAL 109 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.60 1xbzA1 VAL 109 HG23 0.10 -0.02 -0.35 -0.04 0.95 0.64 1xbzA1 GLN 110 H -0.12 0.60 0.33 -0.55 8.47 8.74 1xbzA1 GLN 110 HA -0.27 0.36 0.87 -0.75 4.36 4.57 1xbzA1 GLN 110 HB2 -0.17 -0.16 -0.19 -0.04 2.15 1.60 1xbzA1 GLN 110 HB3 -0.25 0.01 -0.33 -0.04 2.02 1.41 1xbzA1 GLN 110 HG2 -0.45 0.12 -0.31 -0.04 2.40 1.72 1xbzA1 GLN 110 HG3 -0.22 -0.01 -0.32 -0.04 2.39 1.81 1xbzA1 GLN 110 HE21 -0.03 -0.04 -0.26 -0.04 6.97 6.59 1xbzA1 GLN 110 HE22 -0.66 0.11 -0.25 -0.04 7.69 6.85 1xbzA1 ILE 111 H -0.45 0.64 0.28 -0.55 8.25 8.18 1xbzA1 ILE 111 HA -0.49 0.22 0.84 -0.75 4.18 4.01 1xbzA1 ILE 111 HB -1.05 0.02 0.14 -0.04 1.89 0.96 1xbzA1 ILE 111 HG12 -0.62 0.01 -0.07 -0.04 1.49 0.77 1xbzA1 ILE 111 HG13 -1.78 0.01 -0.05 -0.04 1.21 -0.65 1xbzA1 ILE 111 HG23 -1.69 -0.01 -0.33 -0.04 0.93 -1.13 1xbzA1 ILE 111 HD13 -0.64 0.00 -0.13 -0.04 0.88 0.07 1xbzA1 ASP 112 H -0.33 0.69 0.26 -0.55 8.40 8.47 1xbzA1 ASP 112 HA -0.19 0.08 0.60 -0.75 4.63 4.37 1xbzA1 ASP 112 HB2 -0.12 -0.02 -0.08 -0.04 2.71 2.45 1xbzA1 ASP 112 HB3 -0.16 -0.06 0.04 -0.04 2.70 2.48 1xbzA1 LEU 113 H -0.18 0.70 0.25 -0.55 8.37 8.59 1xbzA1 LEU 113 HA -0.52 0.10 0.54 -0.75 4.35 3.71 1xbzA1 LEU 113 HB2 -0.34 -0.00 0.28 -0.04 1.64 1.54 1xbzA1 LEU 113 HB3 -1.02 -0.00 0.11 -0.04 1.64 0.68 1xbzA1 LEU 113 HG -0.59 0.03 -0.10 -0.04 1.64 0.94 1xbzA1 LEU 113 HD13 -0.61 -0.01 -0.16 -0.04 0.93 0.11 1xbzA1 LEU 113 HD23 -1.35 -0.01 -0.20 -0.04 0.89 -0.70 1xbzA1 THR 114 H -0.18 0.22 -0.40 -0.55 8.28 7.37 1xbzA1 THR 114 HA -0.18 0.09 0.66 -0.75 4.39 4.20 1xbzA1 THR 114 HB -0.19 -0.02 0.04 -0.04 4.32 4.11 1xbzA1 THR 114 HG23 -0.16 -0.00 -0.16 -0.04 1.22 0.85 1xbzA1 GLY 115 H -0.00 0.10 0.11 -0.55 8.43 8.09 1xbzA1 GLY 115 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 1xbzA1 GLY 115 HA3 0.07 0.06 0.52 -0.51 4.01 4.15 1xbzA1 TYR 116 H 0.21 0.11 0.15 -0.55 8.29 8.21 1xbzA1 TYR 116 HA -0.03 0.08 0.35 -0.75 4.56 4.21 1xbzA1 TYR 116 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.07 1xbzA1 TYR 116 HB3 0.02 -0.01 0.16 -0.04 2.98 3.11 1xbzA1 TYR 116 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 1xbzA1 TYR 116 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1xbzA1 TRP 117 H -0.69 0.29 0.24 -0.55 7.97 7.26 1xbzA1 TRP 117 HA -0.28 0.11 0.37 -0.75 4.62 4.07 1xbzA1 TRP 117 HB2 0.02 -0.05 0.07 -0.04 3.23 3.24 1xbzA1 TRP 117 HB3 0.03 0.07 -0.10 -0.04 3.23 3.20 1xbzA1 TRP 117 HD1 -0.11 0.22 -0.36 -0.04 7.22 6.92 1xbzA1 TRP 117 HE1 -0.17 0.07 -0.01 -0.04 10.20 10.06 1xbzA1 TRP 117 HE3 -0.37 0.08 -0.22 -0.04 7.59 7.04 1xbzA1 TRP 117 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 1xbzA1 TRP 117 HZ3 -1.11 -0.01 -0.19 -0.04 7.13 5.77 1xbzA1 TRP 117 HH2 -0.84 0.05 -0.09 -0.04 7.19 6.27 1xbzA1 THR 118 H -0.00 0.20 0.17 -0.55 8.28 8.09 1xbzA1 THR 118 HA -0.62 0.29 0.98 -0.75 4.39 4.28 1xbzA1 THR 118 HB -0.12 -0.02 0.14 -0.04 4.32 4.28 1xbzA1 THR 118 HG23 -0.21 0.05 -0.15 -0.04 1.22 0.87 1xbzA1 TRP 119 H -0.12 0.24 0.17 -0.55 7.97 7.71 1xbzA1 TRP 119 HA 0.15 0.13 0.47 -0.75 4.62 4.62 1xbzA1 TRP 119 HB2 -0.03 0.00 0.11 -0.04 3.23 3.27 1xbzA1 TRP 119 HB3 0.03 0.10 0.05 -0.04 3.23 3.37 1xbzA1 TRP 119 HD1 -0.12 -0.01 0.08 -0.04 7.22 7.13 1xbzA1 TRP 119 HE1 -0.13 0.02 0.01 -0.04 10.20 10.06 1xbzA1 TRP 119 HE3 0.25 -0.02 0.00 -0.04 7.59 7.78 1xbzA1 TRP 119 HZ2 0.11 -0.01 0.01 -0.04 7.44 7.51 1xbzA1 TRP 119 HZ3 0.37 0.06 -0.12 -0.04 7.13 7.39 1xbzA1 TRP 119 HH2 0.36 0.14 0.06 -0.04 7.19 7.71 1xbzA1 GLU 120 H 0.05 0.06 -0.16 -0.55 8.60 8.00 1xbzA1 GLU 120 HA 0.03 0.16 0.50 -0.75 4.29 4.22 1xbzA1 GLU 120 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.02 1xbzA1 GLU 120 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1xbzA1 GLU 120 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1xbzA1 GLU 120 HG3 0.06 0.03 0.01 -0.04 2.34 2.40 1xbzA1 GLN 121 H -0.18 0.03 -0.22 -0.55 8.47 7.57 1xbzA1 GLN 121 HA -0.43 0.06 0.44 -0.75 4.36 3.68 1xbzA1 GLN 121 HB2 -0.38 0.11 0.20 -0.04 2.15 2.03 1xbzA1 GLN 121 HB3 -0.87 0.11 0.01 -0.04 2.02 1.23 1xbzA1 GLN 121 HG2 -0.09 0.05 0.05 -0.04 2.40 2.37 1xbzA1 GLN 121 HG3 -0.09 -0.10 0.06 -0.04 2.39 2.21 1xbzA1 GLN 121 HE21 0.26 0.03 0.02 -0.04 6.97 7.24 1xbzA1 GLN 121 HE22 0.22 0.03 0.06 -0.04 7.69 7.96 1xbzA1 ALA 122 H -0.41 0.34 -0.18 -0.55 8.40 7.60 1xbzA1 ALA 122 HA -0.65 0.02 0.40 -0.75 4.34 3.35 1xbzA1 ALA 122 HB3 0.34 0.05 0.06 -0.04 1.41 1.82 1xbzA1 GLN 123 H -0.01 0.41 -0.21 -0.55 8.47 8.11 1xbzA1 GLN 123 HA 0.06 0.09 0.43 -0.75 4.36 4.19 1xbzA1 GLN 123 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 1xbzA1 GLN 123 HB3 -0.01 0.08 0.16 -0.04 2.02 2.21 1xbzA1 GLN 123 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1xbzA1 GLN 123 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.25 1xbzA1 GLN 123 HE21 -0.02 0.09 0.03 -0.04 6.97 7.03 1xbzA1 GLN 123 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.63 1xbzA1 GLN 124 H -0.20 0.40 -0.17 -0.55 8.47 7.96 1xbzA1 GLN 124 HA -0.02 0.02 0.43 -0.75 4.36 4.02 1xbzA1 GLN 124 HB2 -0.34 0.17 0.23 -0.04 2.15 2.17 1xbzA1 GLN 124 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.88 1xbzA1 GLN 124 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.35 1xbzA1 GLN 124 HG3 -0.12 0.15 0.03 -0.04 2.39 2.41 1xbzA1 GLN 124 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 1xbzA1 GLN 124 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 1xbzA1 TRP 125 H -0.27 0.54 -0.11 -0.55 7.97 7.59 1xbzA1 TRP 125 HA 0.07 -0.04 0.34 -0.75 4.62 4.22 1xbzA1 TRP 125 HB2 0.25 0.14 0.06 -0.04 3.23 3.64 1xbzA1 TRP 125 HB3 0.08 -0.07 0.01 -0.04 3.23 3.21 1xbzA1 TRP 125 HD1 0.01 -0.07 -0.05 -0.04 7.22 7.07 1xbzA1 TRP 125 HE1 -0.02 0.08 -0.03 -0.04 10.20 10.20 1xbzA1 TRP 125 HE3 -0.27 0.09 -0.03 -0.04 7.59 7.35 1xbzA1 TRP 125 HZ2 -0.06 0.24 0.05 -0.04 7.44 7.64 1xbzA1 TRP 125 HZ3 -0.70 -0.01 -0.10 -0.04 7.13 6.28 1xbzA1 TRP 125 HH2 -0.42 -0.07 -0.09 -0.04 7.19 6.57 1xbzA1 ARG 126 H 0.29 0.51 -0.16 -0.55 8.46 8.55 1xbzA1 ARG 126 HA 0.04 0.20 0.45 -0.75 4.34 4.27 1xbzA1 ARG 126 HB2 -0.05 0.04 0.14 -0.04 1.90 1.99 1xbzA1 ARG 126 HB3 -0.03 -0.00 0.15 -0.04 1.80 1.88 1xbzA1 ARG 126 HG2 -0.27 0.04 0.05 -0.04 1.67 1.46 1xbzA1 ARG 126 HG3 -0.16 -0.04 -0.01 -0.04 1.67 1.41 1xbzA1 ARG 126 HD2 -0.55 0.09 -0.03 -0.04 3.22 2.69 1xbzA1 ARG 126 HD3 -1.52 -0.14 -0.20 -0.04 3.22 1.32 1xbzA1 ASP 127 H 0.05 0.63 -0.01 -0.55 8.40 8.52 1xbzA1 ASP 127 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1xbzA1 ASP 127 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 1xbzA1 ASP 127 HB3 0.02 -0.08 0.04 -0.04 2.70 2.63 1xbzA1 ALA 128 H 0.11 0.39 -0.38 -0.55 8.40 7.97 1xbzA1 ALA 128 HA 0.06 0.02 0.46 -0.75 4.34 4.12 1xbzA1 ALA 128 HB3 0.13 -0.04 0.08 -0.04 1.41 1.54 1xbzA1 GLY 129 H 0.07 0.46 -0.44 -0.55 8.43 7.98 1xbzA1 GLY 129 HA2 0.02 0.07 0.24 -0.51 4.01 3.84 1xbzA1 GLY 129 HA3 0.03 0.07 0.68 -0.51 4.01 4.28 1xbzA1 ILE 130 H 0.15 0.42 0.00 -0.55 8.25 8.27 1xbzA1 ILE 130 HA 0.04 -0.02 0.52 -0.75 4.18 3.97 1xbzA1 ILE 130 HB 0.32 0.05 -0.03 -0.04 1.89 2.19 1xbzA1 ILE 130 HG12 0.10 0.06 -0.11 -0.04 1.49 1.50 1xbzA1 ILE 130 HG13 0.07 -0.11 -0.04 -0.04 1.21 1.09 1xbzA1 ILE 130 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1xbzA1 ILE 130 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.68 1xbzA1 GLY 131 H -0.00 0.11 0.26 -0.55 8.43 8.25 1xbzA1 GLY 131 HA2 0.08 0.28 0.83 -0.51 4.01 4.69 1xbzA1 GLY 131 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 1xbzA1 GLN 132 H -0.04 0.14 0.08 -0.55 8.47 8.10 1xbzA1 GLN 132 HA -0.13 0.37 1.04 -0.75 4.36 4.88 1xbzA1 GLN 132 HB2 -0.31 0.08 0.12 -0.04 2.15 2.00 1xbzA1 GLN 132 HB3 -0.33 -0.06 -0.09 -0.04 2.02 1.50 1xbzA1 GLN 132 HG2 -0.38 0.15 -0.09 -0.04 2.40 2.04 1xbzA1 GLN 132 HG3 -0.36 -0.02 -0.22 -0.04 2.39 1.74 1xbzA1 GLN 132 HE21 -2.61 -0.02 -0.19 -0.04 6.97 4.10 1xbzA1 GLN 132 HE22 -0.80 0.02 -0.17 -0.04 7.69 6.71 1xbzA1 VAL 133 H -0.22 0.61 0.25 -0.55 8.24 8.33 1xbzA1 VAL 133 HA -0.44 0.12 0.88 -0.75 4.13 3.94 1xbzA1 VAL 133 HB -0.55 -0.02 0.00 -0.04 2.12 1.51 1xbzA1 VAL 133 HG13 -1.17 -0.01 -0.23 -0.04 0.97 -0.48 1xbzA1 VAL 133 HG23 -0.26 -0.00 -0.20 -0.04 0.95 0.45 1xbzA1 VAL 134 H -0.31 0.63 0.21 -0.55 8.24 8.22 1xbzA1 VAL 134 HA -0.15 0.20 0.95 -0.75 4.13 4.38 1xbzA1 VAL 134 HB -0.09 -0.18 0.08 -0.04 2.12 1.89 1xbzA1 VAL 134 HG13 -0.26 -0.00 -0.34 -0.04 0.97 0.34 1xbzA1 VAL 134 HG23 -0.13 0.01 -0.32 -0.04 0.95 0.47 1xbzA1 TYR 135 H 0.02 0.72 0.23 -0.55 8.29 8.71 1xbzA1 TYR 135 HA 0.00 0.07 0.76 -0.75 4.56 4.64 1xbzA1 TYR 135 HB2 0.03 0.00 0.02 -0.04 3.06 3.07 1xbzA1 TYR 135 HB3 0.06 0.04 0.15 -0.04 2.98 3.20 1xbzA1 TYR 135 HD2 0.39 -0.04 -0.22 -0.04 7.15 7.24 1xbzA1 TYR 135 HE2 0.52 -0.06 -0.11 -0.04 6.85 7.16 1xbzA1 HIS 136 H -0.19 0.28 0.17 -0.55 8.41 8.12 1xbzA1 HIS 136 HA 0.17 0.38 1.03 -0.75 4.63 5.46 1xbzA1 HIS 136 HB2 -0.11 0.05 0.02 -0.04 3.26 3.19 1xbzA1 HIS 136 HB3 -0.04 0.10 -0.14 -0.04 3.20 3.08 1xbzA1 HIS 136 HD2 -0.13 0.13 -0.31 -0.04 6.97 6.60 1xbzA1 HIS 136 HE1 -0.02 -0.07 -0.17 -0.04 7.75 7.45 1xbzA1 ARG 137 H 0.17 0.50 0.35 -0.55 8.46 8.93 1xbzA1 ARG 137 HA -0.21 0.02 0.72 -0.75 4.34 4.11 1xbzA1 ARG 137 HB2 -2.29 -0.03 0.08 -0.04 1.90 -0.38 1xbzA1 ARG 137 HB3 -0.64 0.12 0.17 -0.04 1.80 1.42 1xbzA1 ARG 137 HG2 -0.37 0.07 -0.33 -0.04 1.67 1.00 1xbzA1 ARG 137 HG3 -0.45 -0.15 -0.06 -0.04 1.67 0.97 1xbzA1 ARG 137 HD2 -0.48 0.08 -0.40 -0.04 3.22 2.37 1xbzA1 ARG 137 HD3 -1.38 -0.07 -0.18 -0.04 3.22 1.55 1xbzA1 SER 138 H -0.12 0.07 0.11 -0.55 8.46 7.97 1xbzA1 SER 138 HA -0.03 0.08 0.06 -0.75 4.49 3.84 1xbzA1 VAL 139 H -0.02 0.09 0.13 -0.55 8.24 7.88 1xbzA1 VAL 139 HA -0.02 0.11 0.43 -0.75 4.13 3.90 1xbzA1 ASP 140 H -0.02 -0.00 0.01 -0.55 8.40 7.84 1xbzA1 ASP 140 HA -0.02 0.18 0.32 -0.75 4.63 4.36 1xbzA1 ALA 141 H -0.04 -0.17 -0.42 -0.55 8.40 7.22 1xbzA1 ALA 141 HA -0.04 0.09 0.20 -0.75 4.34 3.83 1xbzA1 ALA 141 HB3 -0.10 -0.00 -0.07 -0.04 1.41 1.20 1xbzA1 GLN 142 H -0.08 0.30 -0.49 -0.55 8.47 7.65 1xbzA1 GLN 142 HA -0.07 -0.00 0.36 -0.75 4.36 3.89 1xbzA1 GLN 142 HB2 -0.03 0.20 0.06 -0.04 2.15 2.34 1xbzA1 GLN 142 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.93 1xbzA1 GLN 142 HG2 -0.10 -0.01 -0.12 -0.04 2.40 2.13 1xbzA1 GLN 142 HG3 -0.10 0.21 -0.15 -0.04 2.39 2.31 1xbzA1 GLN 142 HE21 0.05 -0.24 -0.10 -0.04 6.97 6.63 1xbzA1 GLN 142 HE22 -0.01 0.34 -0.13 -0.04 7.69 7.85 1xbzA1 VAL 146 HA -0.04 -0.08 0.42 -0.75 4.13 3.68 1xbzA1 ALA 147 H 0.02 0.01 0.05 -0.55 8.40 7.93 1xbzA1 ALA 147 HA 0.12 -0.10 0.39 -0.75 4.34 4.00 1xbzA1 ALA 147 HB3 0.06 0.05 -0.16 -0.04 1.41 1.31 1xbzA1 TRP 148 H 0.38 0.06 0.08 -0.55 7.97 7.94 1xbzA1 TRP 148 HA 0.13 -0.03 0.48 -0.75 4.62 4.44 1xbzA1 TRP 148 HB2 0.04 0.02 0.17 -0.04 3.23 3.42 1xbzA1 TRP 148 HB3 0.06 0.04 0.02 -0.04 3.23 3.31 1xbzA1 TRP 148 HD1 0.19 -0.05 0.06 -0.04 7.22 7.38 1xbzA1 TRP 148 HE1 0.21 -0.04 -0.12 -0.04 10.20 10.21 1xbzA1 TRP 148 HE3 0.33 -0.01 -0.06 -0.04 7.59 7.82 1xbzA1 TRP 148 HZ2 0.16 -0.08 -0.34 -0.04 7.44 7.14 1xbzA1 TRP 148 HZ3 0.59 0.01 -0.16 -0.04 7.13 7.53 1xbzA1 TRP 148 HH2 0.23 0.12 0.04 -0.04 7.19 7.54 1xbzA1 GLY 149 H 0.13 0.07 0.32 -0.55 8.43 8.41 1xbzA1 GLY 149 HA2 0.09 0.18 0.53 -0.51 4.01 4.30 1xbzA1 GLY 149 HA3 0.09 0.02 0.40 -0.51 4.01 4.01 1xbzA1 GLU 150 H 0.07 0.21 0.19 -0.55 8.60 8.52 1xbzA1 GLU 150 HA 0.06 0.14 0.30 -0.75 4.29 4.04 1xbzA1 GLU 150 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 1xbzA1 GLU 150 HB3 0.04 0.03 -0.01 -0.04 1.99 2.01 1xbzA1 GLU 150 HG2 0.02 0.05 0.05 -0.04 2.34 2.43 1xbzA1 GLU 150 HG3 0.02 0.04 0.04 -0.04 2.34 2.41 1xbzA1 ALA 151 H 0.09 0.09 -0.15 -0.55 8.40 7.89 1xbzA1 ALA 151 HA 0.10 0.11 0.49 -0.75 4.34 4.30 1xbzA1 ALA 151 HB3 0.11 0.02 0.06 -0.04 1.41 1.56 1xbzA1 ASP 152 H 0.20 0.22 -0.29 -0.55 8.40 7.99 1xbzA1 ASP 152 HA 0.30 0.06 0.53 -0.75 4.63 4.77 1xbzA1 ASP 152 HB2 0.44 0.19 0.05 -0.04 2.71 3.35 1xbzA1 ASP 152 HB3 0.63 0.00 -0.06 -0.04 2.70 3.23 1xbzA1 ILE 153 H 0.14 0.31 -0.09 -0.55 8.25 8.06 1xbzA1 ILE 153 HA 0.07 0.05 0.28 -0.75 4.18 3.83 1xbzA1 ILE 153 HB 0.04 0.04 0.12 -0.04 1.89 2.04 1xbzA1 ILE 153 HG12 0.06 0.03 -0.09 -0.04 1.49 1.45 1xbzA1 ILE 153 HG13 -0.05 0.09 -0.03 -0.04 1.21 1.17 1xbzA1 ILE 153 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 1xbzA1 ILE 153 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 1xbzA1 THR 154 H 0.08 0.57 -0.18 -0.55 8.28 8.20 1xbzA1 THR 154 HA 0.05 0.06 0.44 -0.75 4.39 4.19 1xbzA1 THR 154 HB 0.09 0.04 0.16 -0.04 4.32 4.57 1xbzA1 THR 154 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 1xbzA1 ALA 155 H 0.17 0.47 -0.16 -0.55 8.40 8.33 1xbzA1 ALA 155 HA 0.45 -0.02 0.38 -0.75 4.34 4.40 1xbzA1 ALA 155 HB3 0.49 0.01 0.13 -0.04 1.41 1.99 1xbzA1 ILE 156 H -0.03 0.75 -0.13 -0.55 8.25 8.29 1xbzA1 ILE 156 HA 0.04 -0.04 0.38 -0.75 4.18 3.80 1xbzA1 ILE 156 HB 0.03 0.13 0.10 -0.04 1.89 2.11 1xbzA1 ILE 156 HG12 -0.28 -0.07 -0.05 -0.04 1.49 1.05 1xbzA1 ILE 156 HG13 -0.75 0.04 -0.00 -0.04 1.21 0.46 1xbzA1 ILE 156 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1xbzA1 ILE 156 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.72 1xbzA1 LYS 157 H 0.08 0.67 -0.07 -0.55 8.42 8.54 1xbzA1 LYS 157 HA 0.08 0.04 0.47 -0.75 4.32 4.16 1xbzA1 LYS 157 HB2 0.05 0.08 0.19 -0.04 1.87 2.15 1xbzA1 LYS 157 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.74 1xbzA1 LYS 157 HG2 0.07 -0.01 0.04 -0.04 1.46 1.51 1xbzA1 LYS 157 HG3 0.07 0.09 0.06 -0.04 1.46 1.63 1xbzA1 LYS 157 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1xbzA1 LYS 157 HD3 0.04 0.04 -0.03 -0.04 1.68 1.68 1xbzA1 LYS 157 HE2 0.04 0.03 -0.09 -0.04 2.99 2.93 1xbzA1 LYS 157 HE3 0.03 -0.07 -0.16 -0.04 2.99 2.75 1xbzA1 ARG 158 H 0.11 0.54 -0.20 -0.55 8.46 8.36 1xbzA1 ARG 158 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1xbzA1 ARG 158 HB2 -0.10 0.04 0.09 -0.04 1.90 1.89 1xbzA1 ARG 158 HB3 0.11 0.10 0.17 -0.04 1.80 2.13 1xbzA1 ARG 158 HG2 -0.28 -0.02 -0.18 -0.04 1.67 1.15 1xbzA1 ARG 158 HG3 -0.24 -0.00 0.02 -0.04 1.67 1.41 1xbzA1 ARG 158 HD2 -0.59 0.00 -0.02 -0.04 3.22 2.57 1xbzA1 ARG 158 HD3 -1.82 -0.04 -0.02 -0.04 3.22 1.30 1xbzA1 LEU 159 H 0.35 0.58 -0.10 -0.55 8.37 8.65 1xbzA1 LEU 159 HA 0.55 -0.02 0.41 -0.75 4.35 4.54 1xbzA1 LEU 159 HB2 0.27 0.13 0.11 -0.04 1.64 2.11 1xbzA1 LEU 159 HB3 0.33 -0.05 -0.09 -0.04 1.64 1.79 1xbzA1 LEU 159 HG 0.81 0.05 0.02 -0.04 1.64 2.48 1xbzA1 LEU 159 HD13 0.31 -0.03 -0.15 -0.04 0.93 1.02 1xbzA1 LEU 159 HD23 0.30 -0.03 -0.07 -0.04 0.89 1.05 1xbzA1 SER 160 H 0.16 0.58 -0.13 -0.55 8.46 8.52 1xbzA1 SER 160 HA 0.11 0.26 0.48 -0.75 4.49 4.59 1xbzA1 SER 160 HB2 0.08 -0.06 0.10 -0.04 3.95 4.02 1xbzA1 SER 160 HB3 0.08 0.06 0.21 -0.04 3.93 4.24 1xbzA1 ASP 161 H 0.08 0.62 -0.12 -0.55 8.40 8.43 1xbzA1 ASP 161 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1xbzA1 ASP 161 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1xbzA1 ASP 161 HB3 0.00 -0.08 0.06 -0.04 2.70 2.64 1xbzA1 MET 162 H 0.09 0.36 -0.37 -0.55 8.47 8.00 1xbzA1 MET 162 HA -0.04 0.01 0.53 -0.75 4.52 4.27 1xbzA1 MET 162 HB2 0.05 0.12 0.08 -0.04 2.15 2.36 1xbzA1 MET 162 HB3 -0.16 -0.08 0.07 -0.04 2.03 1.83 1xbzA1 MET 162 HG2 0.07 -0.07 0.01 -0.04 2.63 2.60 1xbzA1 MET 162 HG3 0.16 0.39 0.07 -0.04 2.56 3.13 1xbzA1 MET 162 HE3 0.17 -0.01 -0.17 -0.04 2.10 2.06 1xbzA1 GLY 163 H -0.03 0.52 -0.41 -0.55 8.43 7.97 1xbzA1 GLY 163 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 1xbzA1 GLY 163 HA3 -0.15 0.08 0.65 -0.51 4.01 4.09 1xbzA1 PHE 164 H -0.04 0.24 -0.07 -0.55 8.34 7.92 1xbzA1 PHE 164 HA -0.05 0.16 0.56 -0.75 4.62 4.54 1xbzA1 PHE 164 HB2 0.03 0.02 -0.22 -0.04 3.15 2.94 1xbzA1 PHE 164 HB3 -0.04 -0.09 -0.33 -0.04 3.06 2.56 1xbzA1 PHE 164 HD2 0.07 -0.01 -0.26 -0.04 7.28 7.03 1xbzA1 PHE 164 HE2 0.19 -0.02 -0.19 -0.04 7.38 7.32 1xbzA1 PHE 164 HZ 0.34 0.06 -0.01 -0.04 7.32 7.66 1xbzA1 LYS 165 H -0.02 0.74 0.33 -0.55 8.42 8.92 1xbzA1 LYS 165 HA -0.08 0.14 0.77 -0.75 4.32 4.38 1xbzA1 LYS 165 HB2 -0.40 -0.03 0.24 -0.04 1.87 1.65 1xbzA1 LYS 165 HB3 -0.64 -0.06 0.04 -0.04 1.79 1.09 1xbzA1 LYS 165 HG2 -0.21 0.05 0.05 -0.04 1.46 1.31 1xbzA1 LYS 165 HG3 -0.20 0.12 0.12 -0.04 1.46 1.46 1xbzA1 LYS 165 HD2 -0.57 -0.06 0.01 -0.04 1.69 1.03 1xbzA1 LYS 165 HD3 -0.78 -0.01 0.01 -0.04 1.68 0.86 1xbzA1 LYS 165 HE2 -0.13 0.04 0.01 -0.04 2.99 2.87 1xbzA1 LYS 165 HE3 -0.14 -0.03 0.00 -0.04 2.99 2.78 1xbzA1 VAL 166 H -0.04 0.26 0.15 -0.55 8.24 8.06 1xbzA1 VAL 166 HA -0.07 0.18 0.69 -0.75 4.13 4.17 1xbzA1 VAL 166 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 1xbzA1 VAL 166 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 1xbzA1 VAL 166 HG23 0.08 0.08 -0.20 -0.04 0.95 0.87 1xbzA1 THR 167 H -0.12 0.66 0.45 -0.55 8.28 8.72 1xbzA1 THR 167 HA -0.23 0.23 1.04 -0.75 4.39 4.68 1xbzA1 THR 167 HB -0.14 -0.10 0.10 -0.04 4.32 4.15 1xbzA1 THR 167 HG23 -0.13 -0.02 -0.33 -0.04 1.22 0.70 1xbzA1 VAL 168 H -0.37 0.71 0.37 -0.55 8.24 8.40 1xbzA1 VAL 168 HA -0.07 0.22 0.94 -0.75 4.13 4.47 1xbzA1 VAL 168 HB -0.65 0.04 0.19 -0.04 2.12 1.65 1xbzA1 VAL 168 HG13 -0.90 -0.02 -0.12 -0.04 0.97 -0.11 1xbzA1 VAL 168 HG23 -0.50 0.01 -0.15 -0.04 0.95 0.27 1xbzA1 ALA 169 H 0.22 0.59 0.35 -0.55 8.40 9.01 1xbzA1 ALA 169 HA 0.09 0.11 0.84 -0.75 4.34 4.63 1xbzA1 ALA 169 HB3 -0.28 -0.01 -0.23 -0.04 1.41 0.85 1xbzA1 GLY 170 H 0.19 0.03 0.10 -0.55 8.43 8.21 1xbzA1 GLY 170 HA2 0.16 -0.03 0.34 -0.51 4.01 3.97 1xbzA1 GLY 170 HA3 0.18 0.26 0.94 -0.51 4.01 4.87 1xbzA1 GLY 171 H 0.12 0.04 0.18 -0.55 8.43 8.22 1xbzA1 GLY 171 HA2 0.11 -0.05 0.34 -0.51 4.01 3.90 1xbzA1 GLY 171 HA3 0.10 0.15 0.45 -0.51 4.01 4.20 1xbzA1 LEU 172 H 0.23 -0.11 -0.18 -0.55 8.37 7.76 1xbzA1 LEU 172 HA 0.49 0.08 0.31 -0.75 4.35 4.48 1xbzA1 LEU 172 HB2 0.26 -0.05 0.01 -0.04 1.64 1.81 1xbzA1 LEU 172 HB3 0.12 0.02 0.15 -0.04 1.64 1.89 1xbzA1 LEU 172 HG 0.27 0.06 -0.26 -0.04 1.64 1.67 1xbzA1 LEU 172 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1xbzA1 LEU 172 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1xbzA1 ALA 173 H 0.31 0.14 0.24 -0.55 8.40 8.54 1xbzA1 ALA 173 HA 0.24 0.18 0.80 -0.75 4.34 4.80 1xbzA1 ALA 173 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1xbzA1 LEU 174 H -0.15 0.20 0.13 -0.55 8.37 8.00 1xbzA1 LEU 174 HA -0.67 0.13 0.32 -0.75 4.35 3.38 1xbzA1 LEU 174 HB2 -0.64 0.05 0.11 -0.04 1.64 1.12 1xbzA1 LEU 174 HB3 -0.22 -0.05 0.12 -0.04 1.64 1.45 1xbzA1 LEU 174 HG -0.19 0.02 -0.22 -0.04 1.64 1.21 1xbzA1 LEU 174 HD13 -0.41 0.02 -0.12 -0.04 0.93 0.37 1xbzA1 LEU 174 HD23 -0.16 0.01 -0.03 -0.04 0.89 0.67 1xbzA1 GLU 175 H -0.02 0.02 -0.27 -0.55 8.60 7.77 1xbzA1 GLU 175 HA -0.02 0.16 0.25 -0.75 4.29 3.92 1xbzA1 GLU 175 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 1xbzA1 GLU 175 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 1xbzA1 GLU 175 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1xbzA1 GLU 175 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.32 1xbzA1 ASP 176 H 0.10 0.27 -0.41 -0.55 8.40 7.81 1xbzA1 ASP 176 HA 0.15 0.06 0.45 -0.75 4.63 4.54 1xbzA1 ASP 176 HB2 0.20 0.17 0.08 -0.04 2.71 3.11 1xbzA1 ASP 176 HB3 0.24 -0.01 0.07 -0.04 2.70 2.94 1xbzA1 LEU 177 H 0.03 0.37 -0.31 -0.55 8.37 7.90 1xbzA1 LEU 177 HA 0.15 -0.02 0.11 -0.75 4.35 3.83 1xbzA1 LEU 177 HB2 0.02 0.10 0.06 -0.04 1.64 1.78 1xbzA1 LEU 177 HB3 0.12 0.03 -0.08 -0.04 1.64 1.67 1xbzA1 LEU 177 HG -0.08 0.03 0.06 -0.04 1.64 1.61 1xbzA1 LEU 177 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1xbzA1 LEU 177 HD23 -0.80 -0.03 -0.09 -0.04 0.89 -0.07 1xbzA1 PRO 178 HA -0.05 0.11 0.51 -0.51 4.44 4.50 1xbzA1 PRO 178 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1xbzA1 PRO 178 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1xbzA1 PRO 178 HG2 -0.01 0.02 0.04 -0.04 2.03 2.05 1xbzA1 PRO 178 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 1xbzA1 PRO 178 HD2 0.03 0.33 -0.19 -0.04 3.68 3.81 1xbzA1 PRO 178 HD3 0.02 0.06 -0.01 -0.04 3.65 3.68 1xbzA1 LEU 179 H -0.03 0.34 -0.24 -0.55 8.37 7.90 1xbzA1 LEU 179 HA -0.13 0.04 0.46 -0.75 4.35 3.96 1xbzA1 LEU 179 HB2 -0.76 0.05 0.03 -0.04 1.64 0.92 1xbzA1 LEU 179 HB3 -0.34 -0.05 0.07 -0.04 1.64 1.29 1xbzA1 LEU 179 HG -0.03 0.15 0.14 -0.04 1.64 1.86 1xbzA1 LEU 179 HD13 0.08 -0.02 0.07 -0.04 0.93 1.02 1xbzA1 LEU 179 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79 1xbzA1 PHE 180 H 0.17 0.39 -0.39 -0.55 8.34 7.96 1xbzA1 PHE 180 HA 0.11 0.09 0.60 -0.75 4.62 4.66 1xbzA1 PHE 180 HB2 0.68 0.16 0.02 -0.04 3.15 3.96 1xbzA1 PHE 180 HB3 0.37 -0.05 0.09 -0.04 3.06 3.43 1xbzA1 PHE 180 HD2 0.04 0.11 -0.05 -0.04 7.28 7.34 1xbzA1 PHE 180 HE2 -0.41 -0.06 -0.14 -0.04 7.38 6.73 1xbzA1 PHE 180 HZ -2.06 -0.10 -0.09 -0.04 7.32 5.04 1xbzA1 LYS 181 H -0.05 0.36 -0.29 -0.55 8.42 7.89 1xbzA1 LYS 181 HA -0.79 0.05 0.38 -0.75 4.32 3.21 1xbzA1 LYS 181 HB2 -0.27 0.06 0.22 -0.04 1.87 1.83 1xbzA1 LYS 181 HB3 -0.18 -0.04 0.10 -0.04 1.79 1.63 1xbzA1 LYS 181 HG2 -0.33 -0.03 0.01 -0.04 1.46 1.08 1xbzA1 LYS 181 HG3 -0.58 0.17 0.15 -0.04 1.46 1.16 1xbzA1 LYS 181 HD2 -0.19 -0.04 0.06 -0.04 1.69 1.48 1xbzA1 LYS 181 HD3 -0.15 -0.07 0.01 -0.04 1.68 1.43 1xbzA1 LYS 181 HE2 -0.15 -0.04 0.03 -0.04 2.99 2.79 1xbzA1 LYS 181 HE3 -0.23 0.18 0.09 -0.04 2.99 2.99 1xbzA1 GLY 182 H -0.44 0.20 0.18 -0.55 8.43 7.83 1xbzA1 GLY 182 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 1xbzA1 GLY 182 HA3 -0.04 0.08 0.49 -0.51 4.01 4.03 1xbzA1 ILE 183 H 0.22 0.48 -0.35 -0.55 8.25 8.05 1xbzA1 ILE 183 HA 0.15 0.12 0.68 -0.75 4.18 4.38 1xbzA1 ILE 183 HB 0.31 0.03 0.10 -0.04 1.89 2.28 1xbzA1 ILE 183 HG12 0.10 -0.03 -0.07 -0.04 1.49 1.45 1xbzA1 ILE 183 HG13 0.14 0.15 -0.18 -0.04 1.21 1.27 1xbzA1 ILE 183 HG23 0.12 -0.03 -0.11 -0.04 0.93 0.86 1xbzA1 ILE 183 HD13 0.17 -0.04 -0.00 -0.04 0.88 0.96 1xbzA1 PRO 184 HA 0.21 0.16 0.51 -0.51 4.44 4.81 1xbzA1 PRO 184 HB2 0.05 0.03 0.16 -0.04 2.28 2.48 1xbzA1 PRO 184 HB3 0.11 0.03 0.06 -0.04 2.02 2.18 1xbzA1 PRO 184 HG2 0.05 -0.00 0.06 -0.04 2.03 2.10 1xbzA1 PRO 184 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1xbzA1 PRO 184 HD2 0.10 0.02 0.16 -0.04 3.68 3.92 1xbzA1 PRO 184 HD3 0.11 0.22 0.18 -0.04 3.65 4.13 1xbzA1 ILE 185 H 0.05 0.49 -0.26 -0.55 8.25 7.98 1xbzA1 ILE 185 HA -0.19 -0.04 0.35 -0.75 4.18 3.55 1xbzA1 ILE 185 HB -0.75 0.05 0.02 -0.04 1.89 1.16 1xbzA1 ILE 185 HG12 0.16 0.24 0.00 -0.04 1.49 1.85 1xbzA1 ILE 185 HG13 -0.34 -0.07 -0.03 -0.04 1.21 0.73 1xbzA1 ILE 185 HG23 -1.22 -0.05 -0.17 -0.04 0.93 -0.55 1xbzA1 ILE 185 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.63 1xbzA1 HIS 186 H -0.11 0.42 0.33 -0.55 8.41 8.50 1xbzA1 HIS 186 HA -0.16 0.19 0.55 -0.75 4.63 4.46 1xbzA1 HIS 186 HB2 -0.13 -0.06 0.05 -0.04 3.26 3.09 1xbzA1 HIS 186 HB3 -0.18 -0.06 -0.17 -0.04 3.20 2.75 1xbzA1 HIS 186 HD2 -0.04 0.10 0.03 -0.04 6.97 7.01 1xbzA1 HIS 186 HE1 -0.32 -0.04 -0.13 -0.04 7.75 7.21 1xbzA1 VAL 187 H -0.29 0.28 0.17 -0.55 8.24 7.84 1xbzA1 VAL 187 HA -0.27 0.29 0.82 -0.75 4.13 4.21 1xbzA1 VAL 187 HB -0.14 -0.15 -0.12 -0.04 2.12 1.67 1xbzA1 VAL 187 HG13 -0.08 -0.04 -0.44 -0.04 0.97 0.38 1xbzA1 VAL 187 HG23 -0.24 0.01 -0.36 -0.04 0.95 0.32 1xbzA1 PHE 188 H -0.09 0.83 0.25 -0.55 8.34 8.78 1xbzA1 PHE 188 HA -0.26 0.13 0.97 -0.75 4.62 4.72 1xbzA1 PHE 188 HB2 -0.23 0.11 0.13 -0.04 3.15 3.11 1xbzA1 PHE 188 HB3 -0.24 -0.06 -0.08 -0.04 3.06 2.65 1xbzA1 PHE 188 HD2 -0.40 0.03 -0.07 -0.04 7.28 6.81 1xbzA1 PHE 188 HE2 -1.24 0.03 -0.08 -0.04 7.38 6.05 1xbzA1 PHE 188 HZ 0.01 0.07 -0.05 -0.04 7.32 7.30 1xbzA1 ILE 189 H -0.05 0.66 0.24 -0.55 8.25 8.54 1xbzA1 ILE 189 HA -0.10 0.29 0.98 -0.75 4.18 4.60 1xbzA1 ILE 189 HB -0.04 -0.11 0.10 -0.04 1.89 1.80 1xbzA1 ILE 189 HG12 -0.05 0.05 -0.23 -0.04 1.49 1.22 1xbzA1 ILE 189 HG13 -0.09 0.08 -0.23 -0.04 1.21 0.94 1xbzA1 ILE 189 HG23 -0.04 -0.05 -0.29 -0.04 0.93 0.52 1xbzA1 ILE 189 HD13 -0.06 -0.03 -0.24 -0.04 0.88 0.51 1xbzA1 ALA 190 H -0.18 0.84 0.33 -0.55 8.40 8.85 1xbzA1 ALA 190 HA -0.08 -0.01 0.72 -0.75 4.34 4.21 1xbzA1 ALA 190 HB3 -0.46 0.03 -0.04 -0.04 1.41 0.89 1xbzA1 GLY 191 H 0.00 0.06 0.08 -0.55 8.43 8.02 1xbzA1 GLY 191 HA2 -0.02 0.27 0.99 -0.51 4.01 4.73 1xbzA1 GLY 191 HA3 0.00 0.02 0.48 -0.51 4.01 4.01 1xbzA1 ARG 192 H 0.03 0.12 0.20 -0.55 8.46 8.26 1xbzA1 ARG 192 HA 0.02 0.10 0.18 -0.75 4.34 3.89 1xbzA1 ARG 192 HB2 0.05 -0.03 0.15 -0.04 1.90 2.03 1xbzA1 ARG 192 HB3 0.04 0.12 0.02 -0.04 1.80 1.93 1xbzA1 ARG 192 HG2 0.02 0.09 0.05 -0.04 1.67 1.79 1xbzA1 ARG 192 HG3 0.02 -0.11 0.11 -0.04 1.67 1.66 1xbzA1 ARG 192 HD2 0.03 0.08 0.03 -0.04 3.22 3.32 1xbzA1 ARG 192 HD3 0.02 0.06 0.04 -0.04 3.22 3.29 1xbzA1 SER 193 H 0.07 -0.02 -0.25 -0.55 8.46 7.71 1xbzA1 SER 193 HA 0.10 0.10 0.20 -0.75 4.49 4.14 1xbzA1 SER 193 HB2 0.22 -0.05 0.14 -0.04 3.95 4.22 1xbzA1 SER 193 HB3 0.16 0.04 0.08 -0.04 3.93 4.17 1xbzA1 ILE 194 H 0.04 0.16 -0.47 -0.55 8.25 7.43 1xbzA1 ILE 194 HA 0.09 0.17 0.91 -0.75 4.18 4.59 1xbzA1 ILE 194 HB -0.02 0.05 0.05 -0.04 1.89 1.92 1xbzA1 ILE 194 HG12 0.09 0.03 -0.15 -0.04 1.49 1.42 1xbzA1 ILE 194 HG13 0.01 -0.13 -0.27 -0.04 1.21 0.77 1xbzA1 ILE 194 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 1xbzA1 ILE 194 HD13 -0.16 0.05 -0.06 -0.04 0.88 0.67 1xbzA1 ARG 195 H 0.01 0.51 0.11 -0.55 8.46 8.54 1xbzA1 ARG 195 HA 0.01 0.05 0.26 -0.75 4.34 3.91 1xbzA1 ARG 195 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.78 1xbzA1 ARG 195 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1xbzA1 ARG 195 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1xbzA1 ARG 195 HG3 -0.01 0.07 0.08 -0.04 1.67 1.78 1xbzA1 ARG 195 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xbzA1 ARG 195 HD3 -0.02 0.02 0.11 -0.04 3.22 3.29 1xbzA1 ASP 196 H 0.03 0.49 -0.14 -0.55 8.40 8.23 1xbzA1 ASP 196 HA 0.02 0.20 0.71 -0.75 4.63 4.80 1xbzA1 ASP 196 HB2 0.03 0.08 0.02 -0.04 2.71 2.80 1xbzA1 ASP 196 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 1xbzA1 ALA 197 H 0.04 0.23 -0.50 -0.55 8.40 7.62 1xbzA1 ALA 197 HA 0.03 -0.00 0.47 -0.75 4.34 4.09 1xbzA1 ALA 197 HB3 0.04 0.04 -0.08 -0.04 1.41 1.38 1xbzA1 ALA 198 H 0.02 0.08 0.13 -0.55 8.40 8.08 1xbzA1 ALA 198 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1xbzA1 ALA 198 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1xbzA1 SER 199 H 0.02 0.04 -0.22 -0.55 8.46 7.75 1xbzA1 SER 199 HA 0.01 0.30 0.75 -0.75 4.49 4.80 1xbzA1 SER 199 HB2 0.01 0.12 0.01 -0.04 3.95 4.05 1xbzA1 SER 199 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 1xbzA1 PRO 200 HA 0.04 0.09 0.52 -0.51 4.44 4.58 1xbzA1 PRO 200 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1xbzA1 PRO 200 HB3 0.01 0.02 -0.01 -0.04 2.02 2.01 1xbzA1 PRO 200 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1xbzA1 PRO 200 HG3 0.02 0.24 0.01 -0.04 2.03 2.27 1xbzA1 PRO 200 HD2 0.02 0.05 0.13 -0.04 3.68 3.84 1xbzA1 PRO 200 HD3 0.02 0.41 -0.30 -0.04 3.65 3.74 1xbzA1 VAL 201 H 0.01 0.16 -0.20 -0.55 8.24 7.67 1xbzA1 VAL 201 HA 0.01 0.13 0.45 -0.75 4.13 3.97 1xbzA1 VAL 201 HB 0.01 -0.07 0.05 -0.04 2.12 2.07 1xbzA1 VAL 201 HG13 0.01 0.02 -0.08 -0.04 0.97 0.87 1xbzA1 VAL 201 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 1xbzA1 GLU 202 H 0.02 0.10 -0.14 -0.55 8.60 8.03 1xbzA1 GLU 202 HA 0.01 0.08 0.46 -0.75 4.29 4.10 1xbzA1 GLU 202 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1xbzA1 GLU 202 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 1xbzA1 GLU 202 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1xbzA1 GLU 202 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1xbzA1 ALA 203 H 0.04 0.50 -0.19 -0.55 8.40 8.21 1xbzA1 ALA 203 HA 0.03 -0.02 0.45 -0.75 4.34 4.04 1xbzA1 ALA 203 HB3 0.10 0.02 0.17 -0.04 1.41 1.67 1xbzA1 ALA 204 H 0.07 0.61 -0.07 -0.55 8.40 8.47 1xbzA1 ALA 204 HA 0.18 -0.04 0.42 -0.75 4.34 4.15 1xbzA1 ALA 204 HB3 0.02 0.05 0.07 -0.04 1.41 1.52 1xbzA1 ARG 205 H 0.04 0.54 -0.11 -0.55 8.46 8.38 1xbzA1 ARG 205 HA 0.04 0.10 0.51 -0.75 4.34 4.23 1xbzA1 ARG 205 HB2 0.02 -0.00 0.17 -0.04 1.90 2.04 1xbzA1 ARG 205 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 1xbzA1 ARG 205 HG2 0.02 0.02 0.05 -0.04 1.67 1.71 1xbzA1 ARG 205 HG3 0.02 0.12 0.08 -0.04 1.67 1.86 1xbzA1 ARG 205 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1xbzA1 ARG 205 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1xbzA1 GLN 206 H 0.02 0.61 -0.18 -0.55 8.47 8.38 1xbzA1 GLN 206 HA -0.02 0.02 0.47 -0.75 4.36 4.07 1xbzA1 GLN 206 HB2 -0.10 0.13 0.20 -0.04 2.15 2.34 1xbzA1 GLN 206 HB3 -0.15 -0.09 0.01 -0.04 2.02 1.75 1xbzA1 GLN 206 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.31 1xbzA1 GLN 206 HG3 -0.02 0.09 0.08 -0.04 2.39 2.50 1xbzA1 GLN 206 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.81 1xbzA1 GLN 206 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1xbzA1 PHE 207 H 0.11 0.50 -0.12 -0.55 8.34 8.27 1xbzA1 PHE 207 HA -0.05 -0.04 0.44 -0.75 4.62 4.22 1xbzA1 PHE 207 HB2 -0.03 0.19 0.19 -0.04 3.15 3.45 1xbzA1 PHE 207 HB3 -0.06 0.01 -0.06 -0.04 3.06 2.90 1xbzA1 PHE 207 HD2 -0.10 0.15 -0.09 -0.04 7.28 7.19 1xbzA1 PHE 207 HE2 -0.06 0.00 -0.29 -0.04 7.38 6.99 1xbzA1 PHE 207 HZ 0.00 -0.03 -0.35 -0.04 7.32 6.91 1xbzA1 LYS 208 H 0.12 0.50 -0.17 -0.55 8.42 8.31 1xbzA1 LYS 208 HA 0.07 0.05 0.28 -0.75 4.32 3.97 1xbzA1 LYS 208 HB2 0.05 0.06 0.18 -0.04 1.87 2.13 1xbzA1 LYS 208 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.76 1xbzA1 LYS 208 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 1xbzA1 LYS 208 HG3 0.02 0.16 0.08 -0.04 1.46 1.68 1xbzA1 LYS 208 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1xbzA1 LYS 208 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1xbzA1 LYS 208 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1xbzA1 LYS 208 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1xbzA1 ARG 209 H 0.04 0.47 -0.21 -0.55 8.46 8.21 1xbzA1 ARG 209 HA 0.04 0.05 0.46 -0.75 4.34 4.14 1xbzA1 ARG 209 HB2 0.01 0.11 0.25 -0.04 1.90 2.23 1xbzA1 ARG 209 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.69 1xbzA1 ARG 209 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 1xbzA1 ARG 209 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1xbzA1 ARG 209 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1xbzA1 ARG 209 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1xbzA1 SER 210 H 0.02 0.63 -0.01 -0.55 8.46 8.55 1xbzA1 SER 210 HA 0.04 -0.01 0.47 -0.75 4.49 4.23 1xbzA1 SER 210 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 1xbzA1 SER 210 HB3 -0.01 0.10 0.17 -0.04 3.93 4.14 1xbzA1 ILE 211 H 0.11 0.57 -0.18 -0.55 8.25 8.19 1xbzA1 ILE 211 HA 0.49 -0.03 0.38 -0.75 4.18 4.27 1xbzA1 ILE 211 HB 0.09 0.10 0.10 -0.04 1.89 2.13 1xbzA1 ILE 211 HG12 -0.07 -0.07 -0.04 -0.04 1.49 1.27 1xbzA1 ILE 211 HG13 0.04 0.02 0.03 -0.04 1.21 1.26 1xbzA1 ILE 211 HG23 -0.01 0.06 -0.16 -0.04 0.93 0.79 1xbzA1 ILE 211 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 1xbzA1 ALA 212 H 0.12 0.42 -0.25 -0.55 8.40 8.14 1xbzA1 ALA 212 HA 0.15 0.07 0.43 -0.75 4.34 4.24 1xbzA1 ALA 212 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1xbzA1 GLU 213 H 0.10 0.36 -0.18 -0.55 8.60 8.34 1xbzA1 GLU 213 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 1xbzA1 GLU 213 HB2 0.04 0.11 0.18 -0.04 2.09 2.38 1xbzA1 GLU 213 HB3 0.01 -0.09 0.03 -0.04 1.99 1.90 1xbzA1 GLU 213 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1xbzA1 GLU 213 HG3 0.04 0.15 0.05 -0.04 2.34 2.53 1xbzA1 LEU 214 H 0.18 0.40 -0.24 -0.55 8.37 8.16 1xbzA1 LEU 214 HA -0.16 0.01 0.26 -0.75 4.35 3.70 1xbzA1 LEU 214 HB2 0.22 0.09 0.08 -0.04 1.64 1.99 1xbzA1 LEU 214 HB3 -0.81 -0.11 0.04 -0.04 1.64 0.73 1xbzA1 LEU 214 HG 0.02 0.09 0.02 -0.04 1.64 1.73 1xbzA1 LEU 214 HD13 0.10 -0.02 -0.26 -0.04 0.93 0.71 1xbzA1 LEU 214 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 1xbzA1 TRP 215 H 0.32 0.42 -0.31 -0.55 7.97 7.85 1xbzA1 TRP 215 HA 0.04 0.14 0.73 -0.75 4.62 4.78 1xbzA1 TRP 215 HB2 0.06 0.19 0.06 -0.04 3.23 3.51 1xbzA1 TRP 215 HB3 0.05 0.00 0.05 -0.04 3.23 3.30 1xbzA1 TRP 215 HD1 0.05 -0.02 -0.03 -0.04 7.22 7.19 1xbzA1 TRP 215 HE1 0.08 0.48 0.11 -0.04 10.20 10.82 1xbzA1 TRP 215 HE3 0.09 0.26 0.06 -0.04 7.59 7.96 1xbzA1 TRP 215 HZ2 0.26 0.13 -0.12 -0.04 7.44 7.67 1xbzA1 TRP 215 HZ3 0.06 -0.08 -0.12 -0.04 7.13 6.95 1xbzA1 TRP 215 HH2 0.36 0.01 -0.09 -0.04 7.19 7.42