============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 1 0.900 -15.830 17.549 3.704 -99.200 -91.000 TRP 14 1.040 -30.389 17.049 -7.637 -99.200 -91.000 TRP6 14 1.020 -30.375 14.981 -6.501 -99.200 -91.000 TYR 34 0.840 -28.949 -2.107 2.635 -99.200 -91.000 TRP 36 1.040 -32.312 -2.809 8.740 -99.200 -91.000 TRP6 36 1.020 -30.664 -3.960 7.516 -99.200 -91.000 PHE 40 1.000 -37.293 2.511 11.065 -99.200 -91.000 PHE 41 1.000 -40.074 3.542 5.064 -99.200 -91.000 PHE 44 1.000 -44.499 4.700 3.239 -99.200 -91.000 HIS 62 0.900 -40.764 8.826 2.708 -99.200 -91.000 PHE 70 1.000 -30.425 12.316 -0.147 -99.200 -91.000 PHE 84 1.000 -30.926 17.300 4.817 -99.200 -91.000 HIS 91 0.900 -35.829 11.008 8.888 -99.200 -91.000 HIS 96 0.900 -38.187 6.527 18.484 -99.200 -91.000 PHE 102 1.000 -30.709 9.027 9.517 -99.200 -91.000 HIS 115 0.900 -30.414 0.988 -12.903 -99.200 -91.000 HIS 116 0.900 -32.389 6.149 -12.603 -99.200 -91.000 PHE 117 1.000 -27.881 10.843 -14.179 -99.200 -91.000 PHE 121 1.000 -22.752 8.225 -9.465 -99.200 -91.000 TYR 129 0.840 -24.386 13.286 -7.118 -99.200 -91.000 HIS 142 0.900 -25.056 18.257 14.809 -99.200 -91.000 TYR 144 0.840 -31.205 10.692 20.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7hB1 HIS 2 HA -0.02 -0.00 0.12 -0.75 4.63 3.97 2b7hB1 HIS 2 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.26 2b7hB1 HIS 2 HB3 -0.02 0.00 0.05 -0.04 3.20 3.20 2b7hB1 HIS 2 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 2b7hB1 HIS 2 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2b7hB1 LEU 3 H -0.04 0.18 0.06 -0.55 8.37 8.02 2b7hB1 LEU 3 HA 0.03 0.09 0.86 -0.75 4.35 4.57 2b7hB1 LEU 3 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 2b7hB1 LEU 3 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.46 2b7hB1 LEU 3 HG -0.05 0.00 0.06 -0.04 1.64 1.61 2b7hB1 LEU 3 HD13 -0.10 0.00 -0.10 -0.04 0.93 0.69 2b7hB1 LEU 3 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.61 2b7hB1 THR 4 H -0.00 0.09 0.13 -0.55 8.28 7.95 2b7hB1 THR 4 HA -0.00 0.21 0.59 -0.75 4.39 4.43 2b7hB1 THR 4 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2b7hB1 THR 4 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 2b7hB1 ALA 5 H -0.01 0.22 0.16 -0.55 8.40 8.22 2b7hB1 ALA 5 HA -0.02 0.14 0.47 -0.75 4.34 4.17 2b7hB1 ALA 5 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2b7hB1 GLU 6 H -0.02 0.12 -0.09 -0.55 8.60 8.07 2b7hB1 GLU 6 HA -0.02 0.11 0.43 -0.75 4.29 4.06 2b7hB1 GLU 6 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2b7hB1 GLU 6 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 2b7hB1 GLU 6 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.27 2b7hB1 GLU 6 HG3 -0.02 0.00 -0.35 -0.04 2.34 1.93 2b7hB1 GLU 7 H -0.03 0.02 -0.33 -0.55 8.60 7.72 2b7hB1 GLU 7 HA -0.05 0.04 0.40 -0.75 4.29 3.92 2b7hB1 GLU 7 HB2 -0.04 0.04 0.17 -0.04 2.09 2.22 2b7hB1 GLU 7 HB3 -0.06 0.05 0.09 -0.04 1.99 2.02 2b7hB1 GLU 7 HG2 -0.04 0.05 0.04 -0.04 2.34 2.36 2b7hB1 GLU 7 HG3 -0.02 -0.09 0.05 -0.04 2.34 2.24 2b7hB1 LYS 8 H -0.05 0.51 -0.20 -0.55 8.42 8.14 2b7hB1 LYS 8 HA -0.09 0.04 0.43 -0.75 4.32 3.94 2b7hB1 LYS 8 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 2b7hB1 LYS 8 HB3 -0.05 0.00 0.06 -0.04 1.79 1.76 2b7hB1 LYS 8 HG2 -0.04 0.41 -0.13 -0.04 1.46 1.67 2b7hB1 LYS 8 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.23 2b7hB1 LYS 8 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 2b7hB1 LYS 8 HD3 -0.05 0.02 -0.16 -0.04 1.68 1.45 2b7hB1 LYS 8 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2b7hB1 LYS 8 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 2b7hB1 SER 9 H -0.03 0.50 -0.07 -0.55 8.46 8.31 2b7hB1 SER 9 HA -0.01 0.03 0.44 -0.75 4.49 4.19 2b7hB1 SER 9 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 2b7hB1 SER 9 HB3 -0.01 0.01 0.09 -0.04 3.93 3.97 2b7hB1 LEU 10 H -0.03 0.53 -0.14 -0.55 8.37 8.19 2b7hB1 LEU 10 HA -0.00 0.03 0.53 -0.75 4.35 4.15 2b7hB1 LEU 10 HB2 -0.05 0.08 0.20 -0.04 1.64 1.83 2b7hB1 LEU 10 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 2b7hB1 LEU 10 HG -0.03 0.18 -0.06 -0.04 1.64 1.69 2b7hB1 LEU 10 HD13 -0.04 -0.05 -0.22 -0.04 0.93 0.59 2b7hB1 LEU 10 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2b7hB1 VAL 11 H -0.12 0.60 -0.07 -0.55 8.24 8.11 2b7hB1 VAL 11 HA -0.25 -0.01 0.45 -0.75 4.13 3.58 2b7hB1 VAL 11 HB -0.22 0.18 0.23 -0.04 2.12 2.27 2b7hB1 VAL 11 HG13 -0.45 -0.01 -0.13 -0.04 0.97 0.33 2b7hB1 VAL 11 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 2b7hB1 SER 12 H -0.03 0.72 0.05 -0.55 8.46 8.65 2b7hB1 SER 12 HA 0.13 -0.00 0.33 -0.75 4.49 4.19 2b7hB1 SER 12 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 2b7hB1 SER 12 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 2b7hB1 GLY 13 H 0.03 0.65 -0.11 -0.55 8.43 8.46 2b7hB1 GLY 13 HA2 0.04 -0.04 0.42 -0.51 4.01 3.92 2b7hB1 GLY 13 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 2b7hB1 LEU 14 H 0.08 0.47 -0.18 -0.55 8.37 8.20 2b7hB1 LEU 14 HA -0.26 0.05 0.43 -0.75 4.35 3.81 2b7hB1 LEU 14 HB2 0.21 0.12 0.16 -0.04 1.64 2.09 2b7hB1 LEU 14 HB3 -0.21 -0.05 -0.11 -0.04 1.64 1.23 2b7hB1 LEU 14 HG -0.08 0.03 0.00 -0.04 1.64 1.56 2b7hB1 LEU 14 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 2b7hB1 LEU 14 HD23 -0.73 -0.01 -0.07 -0.04 0.89 0.03 2b7hB1 TRP 15 H 0.41 0.76 0.03 -0.55 7.97 8.62 2b7hB1 TRP 15 HA 0.14 -0.05 0.34 -0.75 4.62 4.29 2b7hB1 TRP 15 HB2 0.18 0.09 0.08 -0.04 3.23 3.53 2b7hB1 TRP 15 HB3 0.08 0.05 0.08 -0.04 3.23 3.39 2b7hB1 TRP 15 HD1 0.07 0.03 -0.13 -0.04 7.22 7.15 2b7hB1 TRP 15 HE1 0.08 -0.02 -0.02 -0.04 10.20 10.20 2b7hB1 TRP 15 HE3 0.30 0.02 -0.03 -0.04 7.59 7.83 2b7hB1 TRP 15 HZ2 0.13 0.09 -0.02 -0.04 7.44 7.61 2b7hB1 TRP 15 HZ3 -0.01 -0.01 -0.06 -0.04 7.13 7.01 2b7hB1 TRP 15 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 2b7hB1 ALA 16 H 0.20 0.63 -0.22 -0.55 8.40 8.46 2b7hB1 ALA 16 HA 0.08 -0.03 0.38 -0.75 4.34 4.02 2b7hB1 ALA 16 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 2b7hB1 LYS 17 H 0.05 0.50 -0.50 -0.55 8.42 7.92 2b7hB1 LYS 17 HA 0.07 0.09 0.71 -0.75 4.32 4.44 2b7hB1 LYS 17 HB2 0.13 0.15 0.10 -0.04 1.87 2.22 2b7hB1 LYS 17 HB3 0.35 -0.10 0.12 -0.04 1.79 2.12 2b7hB1 LYS 17 HG2 0.09 -0.06 -0.00 -0.04 1.46 1.44 2b7hB1 LYS 17 HG3 0.04 0.07 -0.03 -0.04 1.46 1.50 2b7hB1 LYS 17 HD2 -0.10 0.02 0.01 -0.04 1.69 1.57 2b7hB1 LYS 17 HD3 0.15 -0.05 0.01 -0.04 1.68 1.75 2b7hB1 LYS 17 HE2 0.01 0.06 -0.02 -0.04 2.99 3.00 2b7hB1 LYS 17 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2b7hB1 VAL 18 H -0.09 0.57 -0.22 -0.55 8.24 7.95 2b7hB1 VAL 18 HA -0.03 -0.03 0.40 -0.75 4.13 3.72 2b7hB1 VAL 18 HB -0.84 0.22 0.16 -0.04 2.12 1.62 2b7hB1 VAL 18 HG13 -0.62 -0.06 -0.25 -0.04 0.97 -0.01 2b7hB1 VAL 18 HG23 -0.27 0.01 -0.03 -0.04 0.95 0.62 2b7hB1 ASN 19 H -0.15 0.16 0.18 -0.55 8.53 8.17 2b7hB1 ASN 19 HA -0.08 0.16 0.77 -0.75 4.76 4.85 2b7hB1 ASN 19 HB2 -0.06 0.17 0.19 -0.04 2.88 3.14 2b7hB1 ASN 19 HB3 -0.05 -0.10 0.26 -0.04 2.79 2.86 2b7hB1 ASN 19 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 2b7hB1 ASN 19 HD22 -0.05 0.08 0.05 -0.04 7.74 7.79 2b7hB1 VAL 20 H -0.10 0.38 0.15 -0.55 8.24 8.12 2b7hB1 VAL 20 HA -0.16 0.03 0.22 -0.75 4.13 3.47 2b7hB1 VAL 20 HB -0.10 0.18 0.12 -0.04 2.12 2.27 2b7hB1 VAL 20 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2b7hB1 VAL 20 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 2b7hB1 ASP 21 H -0.05 0.06 -0.29 -0.55 8.40 7.57 2b7hB1 ASP 21 HA -0.01 0.17 0.61 -0.75 4.63 4.65 2b7hB1 ASP 21 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.65 2b7hB1 ASP 21 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 2b7hB1 GLU 22 H -0.06 0.26 -0.26 -0.55 8.60 8.00 2b7hB1 GLU 22 HA -0.01 0.26 0.91 -0.75 4.29 4.69 2b7hB1 GLU 22 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 2b7hB1 GLU 22 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 2b7hB1 GLU 22 HG2 -0.02 -0.13 -0.16 -0.04 2.34 1.98 2b7hB1 GLU 22 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.30 2b7hB1 VAL 23 H -0.13 0.63 0.17 -0.55 8.24 8.36 2b7hB1 VAL 23 HA -0.22 0.06 0.14 -0.75 4.13 3.35 2b7hB1 VAL 23 HB -0.28 0.06 0.06 -0.04 2.12 1.91 2b7hB1 VAL 23 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.51 2b7hB1 VAL 23 HG23 -0.62 0.01 0.05 -0.04 0.95 0.36 2b7hB1 GLY 24 H -0.06 0.18 -0.22 -0.55 8.43 7.78 2b7hB1 GLY 24 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 2b7hB1 GLY 24 HA3 0.03 0.38 0.17 -0.51 4.01 4.09 2b7hB1 GLY 25 H 0.00 0.21 -0.33 -0.55 8.43 7.77 2b7hB1 GLY 25 HA2 0.04 0.15 0.49 -0.51 4.01 4.17 2b7hB1 GLY 25 HA3 0.02 0.11 0.28 -0.51 4.01 3.90 2b7hB1 GLU 26 H -0.02 0.48 -0.24 -0.55 8.60 8.27 2b7hB1 GLU 26 HA -0.01 0.05 0.43 -0.75 4.29 4.00 2b7hB1 GLU 26 HB2 -0.05 0.09 0.10 -0.04 2.09 2.19 2b7hB1 GLU 26 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2b7hB1 GLU 26 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 2b7hB1 GLU 26 HG3 0.02 0.20 -0.02 -0.04 2.34 2.50 2b7hB1 ALA 27 H -0.04 0.56 -0.09 -0.55 8.40 8.28 2b7hB1 ALA 27 HA -0.04 0.03 0.35 -0.75 4.34 3.93 2b7hB1 ALA 27 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 2b7hB1 LEU 28 H 0.01 0.63 -0.09 -0.55 8.37 8.37 2b7hB1 LEU 28 HA 0.01 0.01 0.42 -0.75 4.35 4.03 2b7hB1 LEU 28 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 2b7hB1 LEU 28 HB3 0.02 0.10 0.15 -0.04 1.64 1.87 2b7hB1 LEU 28 HG -0.22 0.00 -0.23 -0.04 1.64 1.15 2b7hB1 LEU 28 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 2b7hB1 LEU 28 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 2b7hB1 GLY 29 H -0.03 0.73 -0.15 -0.55 8.43 8.44 2b7hB1 GLY 29 HA2 -0.07 -0.00 0.38 -0.51 4.01 3.81 2b7hB1 GLY 29 HA3 -0.04 0.10 0.22 -0.51 4.01 3.79 2b7hB1 ARG 30 H -0.04 0.67 -0.21 -0.55 8.46 8.32 2b7hB1 ARG 30 HA -0.08 -0.01 0.40 -0.75 4.34 3.89 2b7hB1 ARG 30 HB2 -0.04 0.11 0.15 -0.04 1.90 2.08 2b7hB1 ARG 30 HB3 -0.07 -0.07 0.00 -0.04 1.80 1.62 2b7hB1 ARG 30 HG2 -0.09 -0.07 0.01 -0.04 1.67 1.48 2b7hB1 ARG 30 HG3 -0.06 0.09 0.05 -0.04 1.67 1.71 2b7hB1 ARG 30 HD2 -0.06 0.03 -0.10 -0.04 3.22 3.04 2b7hB1 ARG 30 HD3 -0.09 -0.04 -0.04 -0.04 3.22 3.00 2b7hB1 LEU 31 H -0.02 0.67 -0.13 -0.55 8.37 8.35 2b7hB1 LEU 31 HA 0.15 -0.03 0.44 -0.75 4.35 4.16 2b7hB1 LEU 31 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2b7hB1 LEU 31 HB3 -0.01 0.18 0.17 -0.04 1.64 1.94 2b7hB1 LEU 31 HG 0.01 -0.01 -0.24 -0.04 1.64 1.37 2b7hB1 LEU 31 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 2b7hB1 LEU 31 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2b7hB1 LEU 32 H -0.10 0.61 -0.21 -0.55 8.37 8.12 2b7hB1 LEU 32 HA -0.13 -0.03 0.20 -0.75 4.35 3.63 2b7hB1 LEU 32 HB2 -0.13 0.14 0.10 -0.04 1.64 1.71 2b7hB1 LEU 32 HB3 -0.12 -0.05 -0.03 -0.04 1.64 1.40 2b7hB1 LEU 32 HG -0.28 0.14 -0.00 -0.04 1.64 1.46 2b7hB1 LEU 32 HD13 -0.41 -0.03 -0.08 -0.04 0.93 0.37 2b7hB1 LEU 32 HD23 -0.33 -0.04 -0.22 -0.04 0.89 0.26 2b7hB1 ILE 33 H -0.11 0.36 -0.40 -0.55 8.25 7.55 2b7hB1 ILE 33 HA -0.10 0.08 0.63 -0.75 4.18 4.03 2b7hB1 ILE 33 HB -0.11 0.05 0.13 -0.04 1.89 1.93 2b7hB1 ILE 33 HG12 -0.06 -0.10 -0.02 -0.04 1.49 1.27 2b7hB1 ILE 33 HG13 -0.07 0.07 -0.07 -0.04 1.21 1.10 2b7hB1 ILE 33 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 2b7hB1 ILE 33 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.71 2b7hB1 VAL 34 H -0.24 0.71 0.02 -0.55 8.24 8.19 2b7hB1 VAL 34 HA -0.31 0.01 0.31 -0.75 4.13 3.40 2b7hB1 VAL 34 HB -0.65 0.06 0.09 -0.04 2.12 1.58 2b7hB1 VAL 34 HG13 -0.87 -0.03 -0.04 -0.04 0.97 -0.01 2b7hB1 VAL 34 HG23 -0.20 0.01 0.03 -0.04 0.95 0.75 2b7hB1 TYR 35 H -0.35 0.62 -0.22 -0.55 8.29 7.79 2b7hB1 TYR 35 HA -0.67 0.14 0.84 -0.75 4.56 4.12 2b7hB1 TYR 35 HB2 -0.74 0.06 0.20 -0.04 3.06 2.54 2b7hB1 TYR 35 HB3 -2.15 -0.10 0.10 -0.04 2.98 0.79 2b7hB1 TYR 35 HD2 -0.03 0.03 0.03 -0.04 7.15 7.14 2b7hB1 TYR 35 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 2b7hB1 PRO 36 HA -0.13 0.35 0.24 -0.51 4.44 4.38 2b7hB1 PRO 36 HB2 0.07 -0.05 -0.00 -0.04 2.28 2.26 2b7hB1 PRO 36 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2b7hB1 PRO 36 HG2 0.02 -0.03 0.03 -0.04 2.03 2.01 2b7hB1 PRO 36 HG3 -0.08 0.30 -0.01 -0.04 2.03 2.21 2b7hB1 PRO 36 HD2 0.09 -0.00 0.09 -0.04 3.68 3.82 2b7hB1 PRO 36 HD3 -0.16 0.36 -0.35 -0.04 3.65 3.46 2b7hB1 TRP 37 H 0.13 0.12 -0.30 -0.55 7.97 7.38 2b7hB1 TRP 37 HA 0.03 0.07 0.44 -0.75 4.62 4.41 2b7hB1 TRP 37 HB2 0.03 0.01 0.08 -0.04 3.23 3.31 2b7hB1 TRP 37 HB3 0.04 0.00 0.08 -0.04 3.23 3.32 2b7hB1 TRP 37 HD1 0.16 -0.01 -0.25 -0.04 7.22 7.09 2b7hB1 TRP 37 HE1 0.05 -0.04 -0.05 -0.04 10.20 10.11 2b7hB1 TRP 37 HE3 0.08 -0.00 -0.01 -0.04 7.59 7.61 2b7hB1 TRP 37 HZ2 -0.08 -0.03 -0.03 -0.04 7.44 7.26 2b7hB1 TRP 37 HZ3 0.15 0.05 0.04 -0.04 7.13 7.33 2b7hB1 TRP 37 HH2 0.27 0.02 0.01 -0.04 7.19 7.45 2b7hB1 THR 38 H -0.61 0.68 -0.19 -0.55 8.28 7.61 2b7hB1 THR 38 HA 0.34 0.02 0.37 -0.75 4.39 4.37 2b7hB1 THR 38 HB 0.21 -0.06 0.02 -0.04 4.32 4.44 2b7hB1 THR 38 HG23 -0.35 -0.02 0.01 -0.04 1.22 0.82 2b7hB1 GLN 39 H 0.02 0.51 -0.39 -0.55 8.47 8.07 2b7hB1 GLN 39 HA 0.21 0.03 0.40 -0.75 4.36 4.24 2b7hB1 GLN 39 HB2 0.04 0.10 0.03 -0.04 2.15 2.28 2b7hB1 GLN 39 HB3 0.05 -0.08 0.04 -0.04 2.02 1.99 2b7hB1 GLN 39 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.27 2b7hB1 GLN 39 HG3 -0.04 0.05 0.11 -0.04 2.39 2.47 2b7hB1 GLN 39 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.82 2b7hB1 GLN 39 HE22 -0.07 0.60 0.17 -0.04 7.69 8.35 2b7hB1 ARG 40 H 0.02 0.50 -0.47 -0.55 8.46 7.96 2b7hB1 ARG 40 HA -0.09 0.00 0.30 -0.75 4.34 3.80 2b7hB1 ARG 40 HB2 -0.11 -0.01 0.14 -0.04 1.90 1.88 2b7hB1 ARG 40 HB3 -0.48 0.09 0.11 -0.04 1.80 1.48 2b7hB1 ARG 40 HG2 -0.48 0.03 -0.14 -0.04 1.67 1.04 2b7hB1 ARG 40 HG3 -0.18 -0.06 0.07 -0.04 1.67 1.46 2b7hB1 ARG 40 HD2 -0.13 -0.05 0.02 -0.04 3.22 3.02 2b7hB1 ARG 40 HD3 -0.21 0.02 0.03 -0.04 3.22 3.02 2b7hB1 PHE 41 H -0.01 0.36 -0.36 -0.55 8.34 7.78 2b7hB1 PHE 41 HA -0.20 0.15 0.57 -0.75 4.62 4.39 2b7hB1 PHE 41 HB2 -0.74 0.07 0.03 -0.04 3.15 2.47 2b7hB1 PHE 41 HB3 -0.57 -0.03 0.12 -0.04 3.06 2.54 2b7hB1 PHE 41 HD2 0.01 0.12 0.06 -0.04 7.28 7.43 2b7hB1 PHE 41 HE2 0.13 0.12 -0.10 -0.04 7.38 7.49 2b7hB1 PHE 41 HZ 0.09 -0.01 0.08 -0.04 7.32 7.43 2b7hB1 PHE 42 H 0.02 0.58 -0.53 -0.55 8.34 7.86 2b7hB1 PHE 42 HA -0.35 0.13 0.73 -0.75 4.62 4.37 2b7hB1 PHE 42 HB2 -0.21 0.11 0.07 -0.04 3.15 3.08 2b7hB1 PHE 42 HB3 -0.73 -0.09 0.10 -0.04 3.06 2.30 2b7hB1 PHE 42 HD2 -1.24 0.06 -0.05 -0.04 7.28 6.01 2b7hB1 PHE 42 HE2 -0.24 -0.00 -0.07 -0.04 7.38 7.02 2b7hB1 PHE 42 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 2b7hB1 ASP 43 H 0.01 0.29 -0.15 -0.55 8.40 8.00 2b7hB1 ASP 43 HA 0.08 0.11 0.48 -0.75 4.63 4.55 2b7hB1 ASP 43 HB2 0.03 0.03 0.06 -0.04 2.71 2.78 2b7hB1 ASP 43 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 2b7hB1 SER 44 H 0.18 0.15 -0.21 -0.55 8.46 8.04 2b7hB1 SER 44 HA 0.12 0.12 0.56 -0.75 4.49 4.53 2b7hB1 SER 44 HB2 0.11 -0.00 0.12 -0.04 3.95 4.13 2b7hB1 SER 44 HB3 0.12 0.02 0.06 -0.04 3.93 4.08 2b7hB1 PHE 45 H 0.40 0.41 -0.70 -0.55 8.34 7.90 2b7hB1 PHE 45 HA 0.06 0.05 0.41 -0.75 4.62 4.39 2b7hB1 PHE 45 HB2 0.14 0.44 0.07 -0.04 3.15 3.76 2b7hB1 PHE 45 HB3 0.06 -0.09 -0.01 -0.04 3.06 2.98 2b7hB1 PHE 45 HD2 0.07 -0.14 -0.26 -0.04 7.28 6.91 2b7hB1 PHE 45 HE2 0.07 0.01 -0.13 -0.04 7.38 7.29 2b7hB1 PHE 45 HZ -0.15 -0.00 -0.07 -0.04 7.32 7.05 2b7hB1 GLY 46 H 0.15 0.21 -0.27 -0.55 8.43 7.97 2b7hB1 GLY 46 HA2 0.07 0.03 0.26 -0.51 4.01 3.86 2b7hB1 GLY 46 HA3 0.06 0.03 0.51 -0.51 4.01 4.09 2b7hB1 ASP 47 H 0.04 0.10 0.15 -0.55 8.40 8.14 2b7hB1 ASP 47 HA 0.04 -0.00 0.22 -0.75 4.63 4.14 2b7hB1 ASP 47 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 2b7hB1 ASP 47 HB3 0.02 0.04 0.13 -0.04 2.70 2.86 2b7hB1 LEU 48 H 0.04 0.16 0.18 -0.55 8.37 8.20 2b7hB1 LEU 48 HA 0.02 0.15 0.51 -0.75 4.35 4.27 2b7hB1 LEU 48 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 2b7hB1 LEU 48 HB3 -0.00 0.00 0.14 -0.04 1.64 1.74 2b7hB1 LEU 48 HG 0.10 0.20 -0.37 -0.04 1.64 1.53 2b7hB1 LEU 48 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2b7hB1 LEU 48 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 2b7hB1 SER 49 H 0.01 0.04 -0.02 -0.55 8.46 7.96 2b7hB1 SER 49 HA 0.01 0.15 0.10 -0.75 4.49 3.99 2b7hB1 SER 49 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2b7hB1 SER 49 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2b7hB1 THR 50 H -0.00 0.08 -0.24 -0.55 8.28 7.57 2b7hB1 THR 50 HA -0.01 0.33 0.82 -0.75 4.39 4.77 2b7hB1 THR 50 HB -0.01 0.05 0.13 -0.04 4.32 4.45 2b7hB1 THR 50 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.06 2b7hB1 PRO 51 HA -0.04 0.16 0.55 -0.51 4.44 4.61 2b7hB1 PRO 51 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 2b7hB1 PRO 51 HB3 -0.04 0.09 0.06 -0.04 2.02 2.08 2b7hB1 PRO 51 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 2b7hB1 PRO 51 HG3 -0.04 0.13 0.08 -0.04 2.03 2.16 2b7hB1 PRO 51 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 2b7hB1 PRO 51 HD3 -0.02 0.25 0.15 -0.04 3.65 3.98 2b7hB1 ASP 52 H -0.02 0.14 -0.17 -0.55 8.40 7.80 2b7hB1 ASP 52 HA -0.01 0.13 0.30 -0.75 4.63 4.29 2b7hB1 ASP 52 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 2b7hB1 ASP 52 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.64 2b7hB1 SER 53 H -0.01 0.02 -0.32 -0.55 8.46 7.61 2b7hB1 SER 53 HA 0.00 0.11 0.45 -0.75 4.49 4.30 2b7hB1 SER 53 HB2 0.01 0.16 -0.14 -0.04 3.95 3.94 2b7hB1 SER 53 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 2b7hB1 VAL 54 H -0.01 0.50 -0.23 -0.55 8.24 7.95 2b7hB1 VAL 54 HA 0.00 0.07 0.49 -0.75 4.13 3.94 2b7hB1 VAL 54 HB -0.03 0.06 0.18 -0.04 2.12 2.28 2b7hB1 VAL 54 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.85 2b7hB1 VAL 54 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 2b7hB1 MET 55 H -0.02 0.59 -0.15 -0.55 8.47 8.35 2b7hB1 MET 55 HA -0.01 0.05 0.30 -0.75 4.52 4.10 2b7hB1 MET 55 HB2 -0.02 0.00 0.03 -0.04 2.15 2.13 2b7hB1 MET 55 HB3 -0.01 -0.05 0.05 -0.04 2.03 1.98 2b7hB1 MET 55 HG2 -0.03 0.19 0.02 -0.04 2.63 2.76 2b7hB1 MET 55 HG3 -0.03 -0.06 -0.05 -0.04 2.56 2.39 2b7hB1 MET 55 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 2b7hB1 SER 56 H -0.00 0.28 -0.50 -0.55 8.46 7.69 2b7hB1 SER 56 HA 0.00 0.16 0.88 -0.75 4.49 4.77 2b7hB1 SER 56 HB2 -0.00 -0.09 0.15 -0.04 3.95 3.97 2b7hB1 SER 56 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2b7hB1 ASN 57 H 0.01 0.44 -0.34 -0.55 8.53 8.09 2b7hB1 ASN 57 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 2b7hB1 ASN 57 HB2 0.04 0.38 0.25 -0.04 2.88 3.51 2b7hB1 ASN 57 HB3 0.06 0.00 0.29 -0.04 2.79 3.10 2b7hB1 ASN 57 HD21 0.14 0.61 -0.13 -0.04 7.03 7.62 2b7hB1 ASN 57 HD22 0.08 0.39 -0.17 -0.04 7.74 8.00 2b7hB1 ALA 58 H 0.00 0.21 0.30 -0.55 8.40 8.36 2b7hB1 ALA 58 HA 0.00 0.10 0.38 -0.75 4.34 4.07 2b7hB1 ALA 58 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2b7hB1 LYS 59 H -0.04 0.18 -0.15 -0.55 8.42 7.86 2b7hB1 LYS 59 HA -0.11 0.07 0.42 -0.75 4.32 3.95 2b7hB1 LYS 59 HB2 -0.27 0.04 0.09 -0.04 1.87 1.70 2b7hB1 LYS 59 HB3 -0.58 0.08 0.00 -0.04 1.79 1.26 2b7hB1 LYS 59 HG2 -1.01 -0.05 -0.04 -0.04 1.46 0.33 2b7hB1 LYS 59 HG3 -0.35 -0.02 0.03 -0.04 1.46 1.08 2b7hB1 LYS 59 HD2 -0.40 0.05 -0.02 -0.04 1.69 1.28 2b7hB1 LYS 59 HD3 -1.41 0.01 -0.15 -0.04 1.68 0.09 2b7hB1 LYS 59 HE2 -0.55 -0.02 -0.08 -0.04 2.99 2.29 2b7hB1 LYS 59 HE3 -0.26 -0.03 -0.04 -0.04 2.99 2.62 2b7hB1 VAL 60 H 0.12 0.18 -0.15 -0.55 8.24 7.85 2b7hB1 VAL 60 HA 0.35 0.02 0.51 -0.75 4.13 4.25 2b7hB1 VAL 60 HB 0.08 0.24 0.17 -0.04 2.12 2.56 2b7hB1 VAL 60 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 2b7hB1 VAL 60 HG23 0.11 -0.00 0.04 -0.04 0.95 1.06 2b7hB1 LYS 61 H 0.05 0.47 -0.30 -0.55 8.42 8.08 2b7hB1 LYS 61 HA 0.04 -0.04 0.51 -0.75 4.32 4.08 2b7hB1 LYS 61 HB2 0.02 0.11 0.03 -0.04 1.87 2.00 2b7hB1 LYS 61 HB3 0.02 0.09 0.13 -0.04 1.79 1.99 2b7hB1 LYS 61 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2b7hB1 LYS 61 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2b7hB1 LYS 61 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2b7hB1 LYS 61 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 2b7hB1 LYS 61 HE2 -0.00 0.08 0.00 -0.04 2.99 3.03 2b7hB1 LYS 61 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2b7hB1 ALA 62 H 0.04 0.53 0.02 -0.55 8.40 8.44 2b7hB1 ALA 62 HA 0.04 0.06 0.41 -0.75 4.34 4.09 2b7hB1 ALA 62 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2b7hB1 HIS 63 H 0.21 0.76 -0.08 -0.55 8.41 8.76 2b7hB1 HIS 63 HA 0.14 0.03 0.44 -0.75 4.63 4.48 2b7hB1 HIS 63 HB2 0.30 0.00 0.08 -0.04 3.26 3.60 2b7hB1 HIS 63 HB3 0.44 0.10 0.13 -0.04 3.20 3.82 2b7hB1 HIS 63 HD2 0.24 -0.00 0.01 -0.04 6.97 7.18 2b7hB1 HIS 63 HE1 0.34 0.02 -0.08 -0.04 7.75 7.99 2b7hB1 GLY 64 H 0.18 0.62 -0.26 -0.55 8.43 8.43 2b7hB1 GLY 64 HA2 0.06 0.01 0.27 -0.51 4.01 3.84 2b7hB1 GLY 64 HA3 0.07 0.12 -0.18 -0.51 4.01 3.51 2b7hB1 LYS 65 H 0.04 0.39 -0.68 -0.55 8.42 7.61 2b7hB1 LYS 65 HA 0.03 -0.02 0.47 -0.75 4.32 4.05 2b7hB1 LYS 65 HB2 0.02 0.16 0.15 -0.04 1.87 2.17 2b7hB1 LYS 65 HB3 0.03 0.15 0.14 -0.04 1.79 2.07 2b7hB1 LYS 65 HG2 0.03 -0.09 -0.00 -0.04 1.46 1.35 2b7hB1 LYS 65 HG3 0.01 0.25 0.16 -0.04 1.46 1.84 2b7hB1 LYS 65 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2b7hB1 LYS 65 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2b7hB1 LYS 65 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2b7hB1 LYS 65 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.77 2b7hB1 LYS 66 H -0.01 0.40 -0.09 -0.55 8.42 8.17 2b7hB1 LYS 66 HA 0.03 0.02 0.59 -0.75 4.32 4.21 2b7hB1 LYS 66 HB2 -0.10 0.15 0.21 -0.04 1.87 2.09 2b7hB1 LYS 66 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2b7hB1 LYS 66 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 2b7hB1 LYS 66 HG3 0.04 0.09 0.07 -0.04 1.46 1.62 2b7hB1 LYS 66 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.76 2b7hB1 LYS 66 HD3 0.10 -0.02 0.00 -0.04 1.68 1.72 2b7hB1 LYS 66 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 2b7hB1 LYS 66 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2b7hB1 VAL 67 H -0.11 0.59 -0.09 -0.55 8.24 8.08 2b7hB1 VAL 67 HA 0.06 0.02 0.38 -0.75 4.13 3.84 2b7hB1 VAL 67 HB 0.09 0.11 0.13 -0.04 2.12 2.40 2b7hB1 VAL 67 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.12 2b7hB1 VAL 67 HG23 -0.11 0.05 -0.03 -0.04 0.95 0.82 2b7hB1 LEU 68 H 0.13 0.53 -0.22 -0.55 8.37 8.26 2b7hB1 LEU 68 HA 0.45 -0.00 0.40 -0.75 4.35 4.45 2b7hB1 LEU 68 HB2 0.10 0.03 0.19 -0.04 1.64 1.92 2b7hB1 LEU 68 HB3 0.12 0.16 0.14 -0.04 1.64 2.01 2b7hB1 LEU 68 HG 0.28 -0.02 -0.05 -0.04 1.64 1.82 2b7hB1 LEU 68 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.85 2b7hB1 LEU 68 HD23 -0.19 -0.05 -0.03 -0.04 0.89 0.59 2b7hB1 ASN 69 H 0.14 0.70 -0.02 -0.55 8.53 8.81 2b7hB1 ASN 69 HA 0.22 -0.01 0.48 -0.75 4.76 4.68 2b7hB1 ASN 69 HB2 0.08 0.10 0.13 -0.04 2.88 3.14 2b7hB1 ASN 69 HB3 0.08 -0.06 0.05 -0.04 2.79 2.83 2b7hB1 ASN 69 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 2b7hB1 ASN 69 HD22 0.05 -0.04 -0.00 -0.04 7.74 7.70 2b7hB1 SER 70 H 0.13 0.58 -0.31 -0.55 8.46 8.31 2b7hB1 SER 70 HA -0.01 -0.00 0.46 -0.75 4.49 4.18 2b7hB1 SER 70 HB2 0.06 0.16 0.13 -0.04 3.95 4.26 2b7hB1 SER 70 HB3 0.06 0.16 0.11 -0.04 3.93 4.22 2b7hB1 PHE 71 H 0.36 0.56 -0.05 -0.55 8.34 8.67 2b7hB1 PHE 71 HA 0.14 0.00 0.56 -0.75 4.62 4.57 2b7hB1 PHE 71 HB2 0.28 0.15 0.22 -0.04 3.15 3.76 2b7hB1 PHE 71 HB3 -0.13 -0.06 -0.04 -0.04 3.06 2.79 2b7hB1 PHE 71 HD2 0.03 0.07 -0.09 -0.04 7.28 7.25 2b7hB1 PHE 71 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.24 2b7hB1 PHE 71 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2b7hB1 SER 72 H 0.39 0.64 -0.09 -0.55 8.46 8.85 2b7hB1 SER 72 HA -0.17 -0.03 0.33 -0.75 4.49 3.86 2b7hB1 SER 72 HB2 0.23 0.18 0.14 -0.04 3.95 4.46 2b7hB1 SER 72 HB3 0.33 -0.05 0.02 -0.04 3.93 4.19 2b7hB1 ASP 73 H 0.06 0.65 -0.22 -0.55 8.40 8.34 2b7hB1 ASP 73 HA -0.05 -0.02 0.35 -0.75 4.63 4.16 2b7hB1 ASP 73 HB2 -0.13 0.22 0.25 -0.04 2.71 3.01 2b7hB1 ASP 73 HB3 -0.28 -0.05 -0.04 -0.04 2.70 2.29 2b7hB1 GLY 74 H 0.03 0.51 -0.24 -0.55 8.43 8.18 2b7hB1 GLY 74 HA2 0.06 -0.03 0.30 -0.51 4.01 3.84 2b7hB1 GLY 74 HA3 0.23 0.05 0.29 -0.51 4.01 4.06 2b7hB1 LEU 75 H -0.13 0.62 -0.11 -0.55 8.37 8.21 2b7hB1 LEU 75 HA -0.15 -0.02 0.46 -0.75 4.35 3.88 2b7hB1 LEU 75 HB2 -0.42 0.12 0.11 -0.04 1.64 1.40 2b7hB1 LEU 75 HB3 -0.30 -0.06 0.02 -0.04 1.64 1.26 2b7hB1 LEU 75 HG -0.39 0.04 -0.06 -0.04 1.64 1.20 2b7hB1 LEU 75 HD13 -1.23 -0.02 -0.09 -0.04 0.93 -0.45 2b7hB1 LEU 75 HD23 -0.29 -0.02 0.00 -0.04 0.89 0.54 2b7hB1 LYS 76 H -0.07 0.49 -0.38 -0.55 8.42 7.90 2b7hB1 LYS 76 HA -0.05 0.07 0.71 -0.75 4.32 4.30 2b7hB1 LYS 76 HB2 -0.04 0.14 0.08 -0.04 1.87 2.01 2b7hB1 LYS 76 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.77 2b7hB1 LYS 76 HG2 -0.00 -0.06 -0.04 -0.04 1.46 1.31 2b7hB1 LYS 76 HG3 -0.01 0.29 -0.02 -0.04 1.46 1.67 2b7hB1 LYS 76 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2b7hB1 LYS 76 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2b7hB1 LYS 76 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2b7hB1 LYS 76 HE3 0.09 -0.00 -0.09 -0.04 2.99 2.94 2b7hB1 ASN 77 H -0.06 0.39 -0.45 -0.55 8.53 7.86 2b7hB1 ASN 77 HA -0.05 0.12 0.78 -0.75 4.76 4.86 2b7hB1 ASN 77 HB2 -0.08 0.10 0.02 -0.04 2.88 2.88 2b7hB1 ASN 77 HB3 -0.07 -0.10 0.12 -0.04 2.79 2.71 2b7hB1 ASN 77 HD21 -0.08 -0.07 -0.09 -0.04 7.03 6.75 2b7hB1 ASN 77 HD22 -0.10 0.59 -0.03 -0.04 7.74 8.16 2b7hB1 LEU 78 H -0.06 0.24 -0.15 -0.55 8.37 7.86 2b7hB1 LEU 78 HA -0.05 0.10 0.39 -0.75 4.35 4.03 2b7hB1 LEU 78 HB2 -0.07 -0.02 0.06 -0.04 1.64 1.58 2b7hB1 LEU 78 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 2b7hB1 LEU 78 HG -0.09 0.15 0.13 -0.04 1.64 1.79 2b7hB1 LEU 78 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.83 2b7hB1 LEU 78 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 2b7hB1 ASP 79 H -0.04 0.09 -0.38 -0.55 8.40 7.51 2b7hB1 ASP 79 HA -0.04 0.19 0.79 -0.75 4.63 4.81 2b7hB1 ASP 79 HB2 -0.03 0.01 -0.00 -0.04 2.71 2.64 2b7hB1 ASP 79 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 2b7hB1 ASN 80 H -0.04 0.69 -0.33 -0.55 8.53 8.31 2b7hB1 ASN 80 HA -0.04 0.07 0.55 -0.75 4.76 4.58 2b7hB1 ASN 80 HB2 -0.04 0.10 -0.14 -0.04 2.88 2.76 2b7hB1 ASN 80 HB3 -0.05 0.04 0.14 -0.04 2.79 2.88 2b7hB1 ASN 80 HD21 -0.04 -0.01 0.05 -0.04 7.03 6.98 2b7hB1 ASN 80 HD22 -0.04 0.07 0.04 -0.04 7.74 7.77 2b7hB1 LEU 81 H -0.03 0.25 -0.01 -0.55 8.37 8.03 2b7hB1 LEU 81 HA 0.10 0.12 0.54 -0.75 4.35 4.35 2b7hB1 LEU 81 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 2b7hB1 LEU 81 HB3 0.07 0.02 -0.04 -0.04 1.64 1.66 2b7hB1 LEU 81 HG -0.02 0.06 0.05 -0.04 1.64 1.68 2b7hB1 LEU 81 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.71 2b7hB1 LEU 81 HD23 0.14 0.04 -0.08 -0.04 0.89 0.95 2b7hB1 LYS 82 H -0.06 0.09 -0.13 -0.55 8.42 7.78 2b7hB1 LYS 82 HA -0.07 0.15 0.36 -0.75 4.32 4.00 2b7hB1 LYS 82 HB2 -0.11 -0.09 0.08 -0.04 1.87 1.71 2b7hB1 LYS 82 HB3 -0.19 0.08 -0.02 -0.04 1.79 1.62 2b7hB1 LYS 82 HG2 -0.39 0.07 0.02 -0.04 1.46 1.13 2b7hB1 LYS 82 HG3 -0.15 -0.06 0.05 -0.04 1.46 1.26 2b7hB1 LYS 82 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.52 2b7hB1 LYS 82 HD3 -0.35 0.04 0.01 -0.04 1.68 1.33 2b7hB1 LYS 82 HE2 -0.26 0.03 -0.00 -0.04 2.99 2.72 2b7hB1 LYS 82 HE3 -0.11 -0.00 0.01 -0.04 2.99 2.84 2b7hB1 GLY 83 H -0.05 0.07 -0.17 -0.55 8.43 7.74 2b7hB1 GLY 83 HA2 -0.04 0.05 0.41 -0.51 4.01 3.93 2b7hB1 GLY 83 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 2b7hB1 THR 84 H -0.08 0.44 -0.13 -0.55 8.28 7.96 2b7hB1 THR 84 HA -0.21 0.01 0.40 -0.75 4.39 3.83 2b7hB1 THR 84 HB -0.20 0.03 0.14 -0.04 4.32 4.25 2b7hB1 THR 84 HG23 -0.78 -0.02 -0.23 -0.04 1.22 0.15 2b7hB1 PHE 85 H 0.04 0.66 -0.24 -0.55 8.34 8.25 2b7hB1 PHE 85 HA -0.09 0.11 0.85 -0.75 4.62 4.74 2b7hB1 PHE 85 HB2 -0.13 0.15 -0.05 -0.04 3.15 3.09 2b7hB1 PHE 85 HB3 -0.16 -0.08 -0.04 -0.04 3.06 2.74 2b7hB1 PHE 85 HD2 -0.18 0.05 0.01 -0.04 7.28 7.12 2b7hB1 PHE 85 HE2 -0.24 -0.05 -0.07 -0.04 7.38 6.98 2b7hB1 PHE 85 HZ -0.30 0.10 -0.06 -0.04 7.32 7.01 2b7hB1 ALA 86 H -0.01 0.37 -0.36 -0.55 8.40 7.85 2b7hB1 ALA 86 HA 0.05 0.11 0.30 -0.75 4.34 4.04 2b7hB1 ALA 86 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 2b7hB1 LYS 87 H -0.02 0.24 -0.06 -0.55 8.42 8.02 2b7hB1 LYS 87 HA 0.00 0.09 0.54 -0.75 4.32 4.20 2b7hB1 LYS 87 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 2b7hB1 LYS 87 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 2b7hB1 LYS 87 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 2b7hB1 LYS 87 HG3 -0.02 0.03 0.03 -0.04 1.46 1.47 2b7hB1 LYS 87 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2b7hB1 LYS 87 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 2b7hB1 LYS 87 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2b7hB1 LYS 87 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2b7hB1 LEU 88 H 0.03 0.19 -0.25 -0.55 8.37 7.80 2b7hB1 LEU 88 HA 0.10 0.03 0.54 -0.75 4.35 4.27 2b7hB1 LEU 88 HB2 0.14 0.11 0.08 -0.04 1.64 1.93 2b7hB1 LEU 88 HB3 0.18 0.00 -0.01 -0.04 1.64 1.77 2b7hB1 LEU 88 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 2b7hB1 LEU 88 HD13 0.06 0.01 -0.01 -0.04 0.93 0.96 2b7hB1 LEU 88 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.97 2b7hB1 SER 89 H 0.06 0.51 -0.24 -0.55 8.46 8.24 2b7hB1 SER 89 HA 0.03 0.12 0.64 -0.75 4.49 4.52 2b7hB1 SER 89 HB2 0.05 0.13 0.13 -0.04 3.95 4.21 2b7hB1 SER 89 HB3 0.05 0.15 0.20 -0.04 3.93 4.29 2b7hB1 GLU 90 H 0.03 0.46 -0.01 -0.55 8.60 8.53 2b7hB1 GLU 90 HA -0.02 0.08 0.64 -0.75 4.29 4.24 2b7hB1 GLU 90 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2b7hB1 GLU 90 HB3 -0.02 0.06 0.16 -0.04 1.99 2.15 2b7hB1 GLU 90 HG2 -0.00 0.03 0.25 -0.04 2.34 2.58 2b7hB1 GLU 90 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2b7hB1 LEU 91 H 0.02 0.69 -0.05 -0.55 8.37 8.48 2b7hB1 LEU 91 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 2b7hB1 LEU 91 HB2 -0.02 0.03 0.15 -0.04 1.64 1.75 2b7hB1 LEU 91 HB3 -0.01 0.10 0.21 -0.04 1.64 1.89 2b7hB1 LEU 91 HG -0.27 -0.01 -0.24 -0.04 1.64 1.08 2b7hB1 LEU 91 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 2b7hB1 LEU 91 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 2b7hB1 HIS 92 H 0.18 0.67 -0.18 -0.55 8.41 8.54 2b7hB1 HIS 92 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 2b7hB1 HIS 92 HB2 0.08 0.20 0.20 -0.04 3.26 3.70 2b7hB1 HIS 92 HB3 0.36 -0.05 -0.00 -0.04 3.20 3.46 2b7hB1 HIS 92 HD2 0.09 -0.03 -0.03 -0.04 6.97 6.95 2b7hB1 HIS 92 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.65 2b7hB1 CYS 93 H 0.14 0.56 -0.10 -0.55 8.50 8.55 2b7hB1 CYS 93 HA 0.18 0.07 0.50 -0.75 4.58 4.59 2b7hB1 CYS 93 HB2 0.12 0.09 0.18 -0.04 2.97 3.32 2b7hB1 CYS 93 HB3 0.49 0.00 0.02 -0.04 2.97 3.43 2b7hB1 ASP 94 H -0.01 0.63 0.11 -0.55 8.40 8.57 2b7hB1 ASP 94 HA -0.02 0.12 0.46 -0.75 4.63 4.43 2b7hB1 ASP 94 HB2 -0.05 0.10 0.14 -0.04 2.71 2.86 2b7hB1 ASP 94 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.65 2b7hB1 LYS 95 H -0.12 0.35 0.06 -0.55 8.42 8.15 2b7hB1 LYS 95 HA -0.09 0.17 0.95 -0.75 4.32 4.60 2b7hB1 LYS 95 HB2 -0.04 -0.07 0.06 -0.04 1.87 1.78 2b7hB1 LYS 95 HB3 -0.07 0.11 0.22 -0.04 1.79 2.00 2b7hB1 LYS 95 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.28 2b7hB1 LYS 95 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2b7hB1 LYS 95 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2b7hB1 LYS 95 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2b7hB1 LYS 95 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 2b7hB1 LYS 95 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2b7hB1 LEU 96 H -0.15 0.40 0.07 -0.55 8.37 8.14 2b7hB1 LEU 96 HA 0.04 0.08 0.34 -0.75 4.35 4.07 2b7hB1 LEU 96 HB2 -0.12 0.07 0.20 -0.04 1.64 1.74 2b7hB1 LEU 96 HB3 -0.12 -0.06 0.05 -0.04 1.64 1.47 2b7hB1 LEU 96 HG -0.15 0.06 -0.04 -0.04 1.64 1.46 2b7hB1 LEU 96 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 2b7hB1 LEU 96 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.73 2b7hB1 HIS 97 H -0.25 0.12 -0.35 -0.55 8.41 7.38 2b7hB1 HIS 97 HA 0.11 0.18 0.30 -0.75 4.63 4.46 2b7hB1 HIS 97 HB2 0.17 0.09 -0.05 -0.04 3.26 3.44 2b7hB1 HIS 97 HB3 0.10 -0.11 0.13 -0.04 3.20 3.28 2b7hB1 HIS 97 HD2 0.09 -0.04 0.03 -0.04 6.97 7.01 2b7hB1 HIS 97 HE1 0.05 -0.05 -0.00 -0.04 7.75 7.70 2b7hB1 VAL 98 H 0.01 0.51 -0.05 -0.55 8.24 8.16 2b7hB1 VAL 98 HA -0.33 0.05 0.58 -0.75 4.13 3.68 2b7hB1 VAL 98 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 2b7hB1 VAL 98 HG13 -0.28 0.01 -0.16 -0.04 0.97 0.50 2b7hB1 VAL 98 HG23 -0.87 0.00 -0.09 -0.04 0.95 -0.04 2b7hB1 ASP 99 H 0.05 0.13 0.14 -0.55 8.40 8.18 2b7hB1 ASP 99 HA -0.11 0.21 0.60 -0.75 4.63 4.58 2b7hB1 ASP 99 HB2 -0.02 0.11 0.12 -0.04 2.71 2.89 2b7hB1 ASP 99 HB3 -0.03 -0.08 0.13 -0.04 2.70 2.68 2b7hB1 PRO 100 HA -1.75 0.09 0.34 -0.51 4.44 2.61 2b7hB1 PRO 100 HB2 -0.10 -0.02 -0.03 -0.04 2.28 2.10 2b7hB1 PRO 100 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2b7hB1 PRO 100 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 2b7hB1 PRO 100 HG3 -0.01 0.16 0.11 -0.04 2.03 2.24 2b7hB1 PRO 100 HD2 -0.13 0.03 0.22 -0.04 3.68 3.76 2b7hB1 PRO 100 HD3 -0.13 0.31 0.28 -0.04 3.65 4.07 2b7hB1 GLU 101 H -0.16 0.17 -0.23 -0.55 8.60 7.83 2b7hB1 GLU 101 HA -0.05 0.06 0.45 -0.75 4.29 3.99 2b7hB1 GLU 101 HB2 -0.06 0.04 0.06 -0.04 2.09 2.10 2b7hB1 GLU 101 HB3 -0.06 0.01 -0.03 -0.04 1.99 1.87 2b7hB1 GLU 101 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 2b7hB1 GLU 101 HG3 0.01 -0.02 -0.30 -0.04 2.34 1.99 2b7hB1 ASN 102 H -0.19 0.55 -0.37 -0.55 8.53 7.97 2b7hB1 ASN 102 HA 0.02 0.02 0.47 -0.75 4.76 4.51 2b7hB1 ASN 102 HB2 -0.11 0.18 0.01 -0.04 2.88 2.92 2b7hB1 ASN 102 HB3 0.08 -0.02 0.02 -0.04 2.79 2.84 2b7hB1 ASN 102 HD21 0.28 -0.03 0.03 -0.04 7.03 7.27 2b7hB1 ASN 102 HD22 0.02 0.19 0.12 -0.04 7.74 8.03 2b7hB1 PHE 103 H -0.35 0.36 -0.22 -0.55 8.34 7.58 2b7hB1 PHE 103 HA -0.03 0.04 0.49 -0.75 4.62 4.37 2b7hB1 PHE 103 HB2 -0.05 0.12 0.14 -0.04 3.15 3.31 2b7hB1 PHE 103 HB3 -0.11 -0.06 0.06 -0.04 3.06 2.91 2b7hB1 PHE 103 HD2 -0.09 0.03 -0.03 -0.04 7.28 7.14 2b7hB1 PHE 103 HE2 -0.07 0.04 -0.22 -0.04 7.38 7.08 2b7hB1 PHE 103 HZ 0.01 0.04 -0.14 -0.04 7.32 7.18 2b7hB1 LYS 104 H 0.08 0.34 -0.17 -0.55 8.42 8.12 2b7hB1 LYS 104 HA 0.09 0.04 0.39 -0.75 4.32 4.08 2b7hB1 LYS 104 HB2 0.02 0.14 0.12 -0.04 1.87 2.11 2b7hB1 LYS 104 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 2b7hB1 LYS 104 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.46 2b7hB1 LYS 104 HG3 0.05 0.10 0.07 -0.04 1.46 1.64 2b7hB1 LYS 104 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2b7hB1 LYS 104 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2b7hB1 LYS 104 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 2b7hB1 LYS 104 HE3 -0.00 -0.06 -0.10 -0.04 2.99 2.79 2b7hB1 LEU 105 H -0.01 0.44 -0.11 -0.55 8.37 8.14 2b7hB1 LEU 105 HA -0.05 0.01 0.36 -0.75 4.35 3.92 2b7hB1 LEU 105 HB2 -0.17 0.12 0.12 -0.04 1.64 1.67 2b7hB1 LEU 105 HB3 -0.61 -0.02 0.01 -0.04 1.64 0.99 2b7hB1 LEU 105 HG -0.09 0.22 0.06 -0.04 1.64 1.80 2b7hB1 LEU 105 HD13 -0.35 -0.01 -0.04 -0.04 0.93 0.49 2b7hB1 LEU 105 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 2b7hB1 LEU 106 H 0.08 0.58 -0.26 -0.55 8.37 8.22 2b7hB1 LEU 106 HA 0.09 0.02 0.41 -0.75 4.35 4.11 2b7hB1 LEU 106 HB2 0.14 0.04 0.08 -0.04 1.64 1.86 2b7hB1 LEU 106 HB3 0.18 0.10 0.14 -0.04 1.64 2.03 2b7hB1 LEU 106 HG 0.23 -0.02 -0.24 -0.04 1.64 1.57 2b7hB1 LEU 106 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.89 2b7hB1 LEU 106 HD23 0.21 -0.00 -0.06 -0.04 0.89 1.00 2b7hB1 GLY 107 H 0.14 0.65 -0.16 -0.55 8.43 8.51 2b7hB1 GLY 107 HA2 0.13 -0.02 0.41 -0.51 4.01 4.02 2b7hB1 GLY 107 HA3 0.14 0.06 0.32 -0.51 4.01 4.02 2b7hB1 ASN 108 H 0.07 0.71 -0.13 -0.55 8.53 8.63 2b7hB1 ASN 108 HA 0.08 -0.01 0.40 -0.75 4.76 4.46 2b7hB1 ASN 108 HB2 0.07 0.12 0.13 -0.04 2.88 3.16 2b7hB1 ASN 108 HB3 0.08 -0.05 -0.00 -0.04 2.79 2.79 2b7hB1 ASN 108 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.98 2b7hB1 ASN 108 HD22 0.06 -0.00 -0.06 -0.04 7.74 7.69 2b7hB1 VAL 109 H 0.07 0.67 -0.12 -0.55 8.24 8.32 2b7hB1 VAL 109 HA 0.04 0.00 0.55 -0.75 4.13 3.97 2b7hB1 VAL 109 HB 0.07 0.11 0.17 -0.04 2.12 2.43 2b7hB1 VAL 109 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.88 2b7hB1 VAL 109 HG23 0.20 0.05 0.00 -0.04 0.95 1.16 2b7hB1 LEU 110 H -0.00 0.71 -0.17 -0.55 8.37 8.36 2b7hB1 LEU 110 HA -0.10 -0.05 0.37 -0.75 4.35 3.81 2b7hB1 LEU 110 HB2 -0.20 -0.00 0.10 -0.04 1.64 1.50 2b7hB1 LEU 110 HB3 -0.16 0.27 0.23 -0.04 1.64 1.93 2b7hB1 LEU 110 HG -0.15 -0.01 -0.21 -0.04 1.64 1.23 2b7hB1 LEU 110 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.73 2b7hB1 LEU 110 HD23 -0.82 -0.01 -0.04 -0.04 0.89 -0.01 2b7hB1 VAL 111 H -0.01 0.46 -0.26 -0.55 8.24 7.87 2b7hB1 VAL 111 HA -0.08 -0.04 0.31 -0.75 4.13 3.57 2b7hB1 VAL 111 HB 0.08 0.18 0.19 -0.04 2.12 2.53 2b7hB1 VAL 111 HG13 0.31 -0.02 -0.13 -0.04 0.97 1.08 2b7hB1 VAL 111 HG23 0.18 0.03 -0.07 -0.04 0.95 1.05 2b7hB1 CYS 112 H -0.01 0.60 -0.05 -0.55 8.50 8.50 2b7hB1 CYS 112 HA -0.04 -0.02 0.46 -0.75 4.58 4.23 2b7hB1 CYS 112 HB2 -0.02 0.15 0.20 -0.04 2.97 3.25 2b7hB1 CYS 112 HB3 -0.04 -0.06 0.02 -0.04 2.97 2.85 2b7hB1 VAL 113 H -0.11 0.63 -0.22 -0.55 8.24 8.00 2b7hB1 VAL 113 HA 0.00 0.01 0.45 -0.75 4.13 3.84 2b7hB1 VAL 113 HB -0.17 0.14 0.14 -0.04 2.12 2.18 2b7hB1 VAL 113 HG13 -0.35 -0.02 -0.07 -0.04 0.97 0.49 2b7hB1 VAL 113 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 2b7hB1 LEU 114 H -0.30 0.62 -0.03 -0.55 8.37 8.11 2b7hB1 LEU 114 HA -0.23 -0.00 0.50 -0.75 4.35 3.87 2b7hB1 LEU 114 HB2 -0.91 0.11 0.13 -0.04 1.64 0.93 2b7hB1 LEU 114 HB3 -0.39 -0.05 -0.01 -0.04 1.64 1.15 2b7hB1 LEU 114 HG -0.23 0.25 0.01 -0.04 1.64 1.62 2b7hB1 LEU 114 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.37 2b7hB1 LEU 114 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2b7hB1 ALA 115 H -0.69 0.74 -0.05 -0.55 8.40 7.86 2b7hB1 ALA 115 HA -0.30 -0.00 0.41 -0.75 4.34 3.70 2b7hB1 ALA 115 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2b7hB1 HIS 116 H 0.01 0.62 -0.16 -0.55 8.41 8.33 2b7hB1 HIS 116 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 2b7hB1 HIS 116 HB2 -0.03 0.08 0.15 -0.04 3.26 3.42 2b7hB1 HIS 116 HB3 0.09 0.10 0.20 -0.04 3.20 3.55 2b7hB1 HIS 116 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.90 2b7hB1 HIS 116 HE1 -0.11 -0.03 -0.04 -0.04 7.75 7.52 2b7hB1 HIS 117 H 0.05 0.58 -0.14 -0.55 8.41 8.36 2b7hB1 HIS 117 HA -0.44 0.01 0.37 -0.75 4.63 3.82 2b7hB1 HIS 117 HB2 -0.62 0.07 0.18 -0.04 3.26 2.85 2b7hB1 HIS 117 HB3 -0.82 -0.06 0.05 -0.04 3.20 2.34 2b7hB1 HIS 117 HD2 -0.05 0.05 0.10 -0.04 6.97 7.02 2b7hB1 HIS 117 HE1 -0.13 -0.08 -0.03 -0.04 7.75 7.46 2b7hB1 PHE 118 H -0.03 0.57 -0.15 -0.55 8.34 8.18 2b7hB1 PHE 118 HA -0.00 0.20 0.85 -0.75 4.62 4.91 2b7hB1 PHE 118 HB2 0.04 0.12 -0.02 -0.04 3.15 3.24 2b7hB1 PHE 118 HB3 0.09 -0.16 -0.07 -0.04 3.06 2.88 2b7hB1 PHE 118 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 2b7hB1 PHE 118 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 2b7hB1 PHE 118 HZ -0.07 0.00 -0.49 -0.04 7.32 6.71 2b7hB1 GLY 119 H 0.07 0.66 -0.01 -0.55 8.43 8.59 2b7hB1 GLY 119 HA2 0.07 0.12 0.35 -0.51 4.01 4.04 2b7hB1 GLY 119 HA3 0.05 -0.04 0.34 -0.51 4.01 3.86 2b7hB1 LYS 120 H 0.07 0.14 0.20 -0.55 8.42 8.28 2b7hB1 LYS 120 HA 0.08 0.06 0.23 -0.75 4.32 3.94 2b7hB1 LYS 120 HB2 0.05 -0.00 0.16 -0.04 1.87 2.04 2b7hB1 LYS 120 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2b7hB1 LYS 120 HG2 0.04 -0.01 0.08 -0.04 1.46 1.53 2b7hB1 LYS 120 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 2b7hB1 LYS 120 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2b7hB1 LYS 120 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2b7hB1 LYS 120 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 2b7hB1 LYS 120 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2b7hB1 GLU 121 H 0.13 0.42 -0.29 -0.55 8.60 8.31 2b7hB1 GLU 121 HA 0.06 0.00 0.46 -0.75 4.29 4.06 2b7hB1 GLU 121 HB2 0.20 0.26 0.03 -0.04 2.09 2.54 2b7hB1 GLU 121 HB3 0.04 -0.05 -0.05 -0.04 1.99 1.88 2b7hB1 GLU 121 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 2b7hB1 GLU 121 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 2b7hB1 PHE 122 H 0.28 0.64 -0.51 -0.55 8.34 8.19 2b7hB1 PHE 122 HA 0.03 0.00 0.62 -0.75 4.62 4.52 2b7hB1 PHE 122 HB2 0.14 -0.01 -0.08 -0.04 3.15 3.16 2b7hB1 PHE 122 HB3 0.08 0.10 0.14 -0.04 3.06 3.34 2b7hB1 PHE 122 HD2 0.00 0.02 -0.07 -0.04 7.28 7.19 2b7hB1 PHE 122 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.99 2b7hB1 PHE 122 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.21 2b7hB1 THR 123 H -0.04 0.38 -0.22 -0.55 8.28 7.85 2b7hB1 THR 123 HA 0.00 0.22 0.29 -0.75 4.39 4.15 2b7hB1 THR 123 HB -0.02 -0.01 0.17 -0.04 4.32 4.41 2b7hB1 THR 123 HG23 0.01 0.09 0.08 -0.04 1.22 1.36 2b7hB1 PRO 124 HA -0.06 0.13 0.54 -0.51 4.44 4.55 2b7hB1 PRO 124 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 2b7hB1 PRO 124 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2b7hB1 PRO 124 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2b7hB1 PRO 124 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 2b7hB1 PRO 124 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 2b7hB1 PRO 124 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 2b7hB1 GLN 125 H -0.05 0.14 -0.21 -0.55 8.47 7.80 2b7hB1 GLN 125 HA -0.04 0.10 0.40 -0.75 4.36 4.07 2b7hB1 GLN 125 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 2b7hB1 GLN 125 HB3 -0.04 0.01 -0.08 -0.04 2.02 1.88 2b7hB1 GLN 125 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.37 2b7hB1 GLN 125 HG3 -0.02 0.02 -0.00 -0.04 2.39 2.35 2b7hB1 GLN 125 HE21 -0.01 0.04 0.02 -0.04 6.97 6.99 2b7hB1 GLN 125 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2b7hB1 VAL 126 H -0.11 0.08 -0.18 -0.55 8.24 7.47 2b7hB1 VAL 126 HA -0.05 0.02 0.43 -0.75 4.13 3.78 2b7hB1 VAL 126 HB -0.27 0.03 0.13 -0.04 2.12 1.97 2b7hB1 VAL 126 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 2b7hB1 VAL 126 HG23 -0.03 0.03 0.10 -0.04 0.95 1.01 2b7hB1 GLN 127 H -0.49 0.78 -0.25 -0.55 8.47 7.97 2b7hB1 GLN 127 HA -0.56 -0.00 0.20 -0.75 4.36 3.25 2b7hB1 GLN 127 HB2 -0.57 0.09 -0.02 -0.04 2.15 1.61 2b7hB1 GLN 127 HB3 -0.18 0.08 0.08 -0.04 2.02 1.95 2b7hB1 GLN 127 HG2 0.04 -0.03 -0.41 -0.04 2.40 1.96 2b7hB1 GLN 127 HG3 0.21 -0.04 -0.05 -0.04 2.39 2.46 2b7hB1 GLN 127 HE21 0.10 0.01 -0.05 -0.04 6.97 6.98 2b7hB1 GLN 127 HE22 0.11 -0.04 -0.07 -0.04 7.69 7.65 2b7hB1 ALA 128 H -0.09 0.58 -0.24 -0.55 8.40 8.10 2b7hB1 ALA 128 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 2b7hB1 ALA 128 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2b7hB1 ALA 129 H -0.04 0.58 -0.10 -0.55 8.40 8.29 2b7hB1 ALA 129 HA -0.04 -0.04 0.47 -0.75 4.34 3.97 2b7hB1 ALA 129 HB3 -0.11 0.01 0.16 -0.04 1.41 1.44 2b7hB1 TYR 130 H 0.11 0.68 -0.08 -0.55 8.29 8.45 2b7hB1 TYR 130 HA 0.03 -0.02 0.42 -0.75 4.56 4.23 2b7hB1 TYR 130 HB2 0.12 0.10 0.09 -0.04 3.06 3.32 2b7hB1 TYR 130 HB3 0.19 -0.04 -0.02 -0.04 2.98 3.06 2b7hB1 TYR 130 HD2 0.06 0.03 -0.07 -0.04 7.15 7.12 2b7hB1 TYR 130 HE2 0.16 0.02 -0.03 -0.04 6.85 6.96 2b7hB1 GLN 131 H 0.11 0.71 -0.15 -0.55 8.47 8.60 2b7hB1 GLN 131 HA 0.12 -0.03 0.47 -0.75 4.36 4.16 2b7hB1 GLN 131 HB2 0.06 0.16 0.16 -0.04 2.15 2.49 2b7hB1 GLN 131 HB3 0.07 -0.07 0.05 -0.04 2.02 2.02 2b7hB1 GLN 131 HG2 0.12 0.27 -0.02 -0.04 2.40 2.73 2b7hB1 GLN 131 HG3 0.07 -0.05 -0.07 -0.04 2.39 2.29 2b7hB1 GLN 131 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.97 2b7hB1 GLN 131 HE22 0.09 -0.03 0.04 -0.04 7.69 7.75 2b7hB1 LYS 132 H 0.03 0.47 -0.17 -0.55 8.42 8.19 2b7hB1 LYS 132 HA 0.03 0.03 0.49 -0.75 4.32 4.12 2b7hB1 LYS 132 HB2 -0.03 0.15 0.15 -0.04 1.87 2.10 2b7hB1 LYS 132 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2b7hB1 LYS 132 HG2 0.12 -0.03 0.00 -0.04 1.46 1.51 2b7hB1 LYS 132 HG3 0.04 0.18 0.08 -0.04 1.46 1.72 2b7hB1 LYS 132 HD2 0.03 -0.11 0.05 -0.04 1.69 1.62 2b7hB1 LYS 132 HD3 0.16 0.12 -0.13 -0.04 1.68 1.78 2b7hB1 LYS 132 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.03 2b7hB1 LYS 132 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.90 2b7hB1 VAL 133 H -0.03 0.41 -0.15 -0.55 8.24 7.92 2b7hB1 VAL 133 HA -0.07 0.04 0.39 -0.75 4.13 3.75 2b7hB1 VAL 133 HB -0.01 0.14 0.19 -0.04 2.12 2.41 2b7hB1 VAL 133 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2b7hB1 VAL 133 HG23 -0.22 0.04 0.02 -0.04 0.95 0.76 2b7hB1 VAL 134 H 0.10 0.60 -0.04 -0.55 8.24 8.35 2b7hB1 VAL 134 HA 0.24 0.03 0.45 -0.75 4.13 4.09 2b7hB1 VAL 134 HB 0.17 -0.10 0.08 -0.04 2.12 2.23 2b7hB1 VAL 134 HG13 0.11 0.07 0.04 -0.04 0.97 1.15 2b7hB1 VAL 134 HG23 0.11 0.05 -0.03 -0.04 0.95 1.03 2b7hB1 ALA 135 H 0.05 0.56 -0.20 -0.55 8.40 8.25 2b7hB1 ALA 135 HA 0.03 -0.03 0.49 -0.75 4.34 4.08 2b7hB1 ALA 135 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2b7hB1 GLY 136 H -0.04 0.77 -0.14 -0.55 8.43 8.47 2b7hB1 GLY 136 HA2 -0.08 -0.02 0.40 -0.51 4.01 3.80 2b7hB1 GLY 136 HA3 -0.10 0.09 0.33 -0.51 4.01 3.82 2b7hB1 VAL 137 H -0.11 0.68 -0.10 -0.55 8.24 8.16 2b7hB1 VAL 137 HA -0.60 0.01 0.45 -0.75 4.13 3.23 2b7hB1 VAL 137 HB -0.19 0.05 0.16 -0.04 2.12 2.10 2b7hB1 VAL 137 HG13 -1.36 -0.01 -0.15 -0.04 0.97 -0.59 2b7hB1 VAL 137 HG23 -0.22 0.05 0.02 -0.04 0.95 0.75 2b7hB1 ALA 138 H -0.10 0.81 -0.04 -0.55 8.40 8.52 2b7hB1 ALA 138 HA -0.14 -0.02 0.39 -0.75 4.34 3.81 2b7hB1 ALA 138 HB3 0.08 0.01 -0.03 -0.04 1.41 1.44 2b7hB1 ASN 139 H -0.04 0.75 -0.16 -0.55 8.53 8.54 2b7hB1 ASN 139 HA 0.06 -0.01 0.41 -0.75 4.76 4.47 2b7hB1 ASN 139 HB2 -0.02 0.11 0.12 -0.04 2.88 3.04 2b7hB1 ASN 139 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.71 2b7hB1 ASN 139 HD21 0.04 -0.06 -0.05 -0.04 7.03 6.92 2b7hB1 ASN 139 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 2b7hB1 ALA 140 H -0.14 0.61 -0.18 -0.55 8.40 8.15 2b7hB1 ALA 140 HA -0.03 -0.03 0.41 -0.75 4.34 3.93 2b7hB1 ALA 140 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.26 2b7hB1 LEU 141 H -0.34 0.75 -0.09 -0.55 8.37 8.15 2b7hB1 LEU 141 HA -0.18 0.04 0.43 -0.75 4.35 3.89 2b7hB1 LEU 141 HB2 -0.77 0.11 0.15 -0.04 1.64 1.10 2b7hB1 LEU 141 HB3 -1.46 -0.05 -0.05 -0.04 1.64 0.04 2b7hB1 LEU 141 HG -0.81 0.03 -0.03 -0.04 1.64 0.78 2b7hB1 LEU 141 HD13 -1.22 -0.03 -0.06 -0.04 0.93 -0.42 2b7hB1 LEU 141 HD23 -0.27 0.02 -0.16 -0.04 0.89 0.44 2b7hB1 ALA 142 H 0.07 0.38 -0.33 -0.55 8.40 7.98 2b7hB1 ALA 142 HA 0.35 0.08 0.59 -0.75 4.34 4.61 2b7hB1 ALA 142 HB3 0.21 -0.02 0.10 -0.04 1.41 1.65 2b7hB1 HIS 143 H 0.16 0.36 -0.39 -0.55 8.41 8.00 2b7hB1 HIS 143 HA 0.05 0.03 0.30 -0.75 4.63 4.26 2b7hB1 HIS 143 HB2 0.01 0.16 0.17 -0.04 3.26 3.56 2b7hB1 HIS 143 HB3 0.01 0.09 0.08 -0.04 3.20 3.34 2b7hB1 HIS 143 HD2 0.02 0.00 0.02 -0.04 6.97 6.96 2b7hB1 HIS 143 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 2b7hB1 LYS 144 H 0.10 0.22 -0.90 -0.55 8.42 7.28 2b7hB1 LYS 144 HA -0.06 0.15 0.84 -0.75 4.32 4.49 2b7hB1 LYS 144 HB2 0.04 0.02 -0.13 -0.04 1.87 1.75 2b7hB1 LYS 144 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.69 2b7hB1 LYS 144 HG2 -0.05 -0.08 -0.01 -0.04 1.46 1.28 2b7hB1 LYS 144 HG3 -0.11 -0.02 0.06 -0.04 1.46 1.36 2b7hB1 LYS 144 HD2 0.03 0.09 -0.04 -0.04 1.69 1.72 2b7hB1 LYS 144 HD3 0.03 0.07 0.00 -0.04 1.68 1.74 2b7hB1 LYS 144 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 2b7hB1 LYS 144 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2b7hB1 TYR 145 H 0.03 0.40 -0.31 -0.55 8.29 7.86 2b7hB1 TYR 145 HA -0.01 0.09 0.04 -0.75 4.56 3.92 2b7hB1 TYR 145 HB2 0.02 0.04 -0.04 -0.04 3.06 3.04 2b7hB1 TYR 145 HB3 0.00 -0.05 0.08 -0.04 2.98 2.97 2b7hB1 TYR 145 HD2 0.02 -0.05 -0.02 -0.04 7.15 7.07 2b7hB1 TYR 145 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78