============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 51.582 10.979 3.237 -99.200 -91.000 TYR 19 0.840 39.320 2.574 2.770 -99.200 -91.000 HIS 22 0.900 43.066 6.044 9.619 -99.200 -91.000 HIS 29 0.900 47.234 6.753 12.464 -99.200 -91.000 PHE 32 1.000 44.603 18.417 12.309 -99.200 -91.000 TRP 35 1.040 38.600 20.813 21.014 -99.200 -91.000 TRP6 35 1.020 36.645 20.219 22.177 -99.200 -91.000 PHE 37 1.000 36.424 27.704 21.446 -99.200 -91.000 TRP 55 1.040 34.054 6.680 16.597 -99.200 -91.000 TRP6 55 1.020 36.326 6.003 16.430 -99.200 -91.000 TRP 59 1.040 25.773 15.494 16.509 -99.200 -91.000 TRP6 59 1.020 25.849 17.606 15.456 -99.200 -91.000 HIS 66 0.900 44.618 10.735 9.991 -99.200 -91.000 TYR 83 0.840 38.869 18.038 2.074 -99.200 -91.000 TYR 96 0.840 45.245 16.245 26.520 -99.200 -91.000 PHE 99 1.000 43.475 12.731 23.091 -99.200 -91.000 PHE 101 1.000 40.557 7.950 20.017 -99.200 -91.000 PHE 118 1.000 47.728 21.816 17.556 -99.200 -91.000 TYR 136 0.840 27.243 24.697 10.544 -99.200 -91.000 TRP 138 1.040 28.809 28.751 14.343 -99.200 -91.000 TRP6 138 1.020 31.134 28.814 14.767 -99.200 -91.000 HIS 146 0.900 26.661 22.747 31.917 -99.200 -91.000 TRP 153 1.040 25.520 7.765 26.661 -99.200 -91.000 TRP6 153 1.020 23.555 8.446 25.558 -99.200 -91.000 PHE 155 1.000 28.076 15.056 23.038 -99.200 -91.000 TRP 158 1.040 37.865 12.789 18.451 -99.200 -91.000 TRP6 158 1.020 36.864 11.125 17.113 -99.200 -91.000 PHE 175 1.000 41.431 29.982 21.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x83B1 GLU 4 HA -0.12 -0.04 0.25 -0.75 4.29 3.62 1x83B1 GLU 4 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 1x83B1 GLU 4 HB3 -0.04 -0.11 0.02 -0.04 1.99 1.82 1x83B1 GLU 4 HG2 -0.12 0.05 0.07 -0.04 2.34 2.30 1x83B1 GLU 4 HG3 -0.10 0.00 0.05 -0.04 2.34 2.25 1x83B1 HIS 5 H -0.49 0.19 0.15 -0.55 8.41 7.72 1x83B1 HIS 5 HA -0.07 0.09 0.99 -0.75 4.63 4.89 1x83B1 HIS 5 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.18 1x83B1 HIS 5 HB3 -0.03 0.00 -0.33 -0.04 3.20 2.80 1x83B1 HIS 5 HD2 0.00 0.08 -0.31 -0.04 6.97 6.69 1x83B1 HIS 5 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.75 1x83B1 VAL 6 H 0.03 0.57 0.34 -0.55 8.24 8.62 1x83B1 VAL 6 HA 0.02 0.26 0.82 -0.75 4.13 4.47 1x83B1 VAL 6 HB -0.14 0.06 0.05 -0.04 2.12 2.05 1x83B1 VAL 6 HG13 -0.63 0.00 -0.12 -0.04 0.97 0.18 1x83B1 VAL 6 HG23 -0.30 0.03 -0.14 -0.04 0.95 0.49 1x83B1 ILE 7 H 0.15 0.28 0.20 -0.55 8.25 8.33 1x83B1 ILE 7 HA 0.08 0.19 1.10 -0.75 4.18 4.80 1x83B1 ILE 7 HB 0.12 -0.02 0.20 -0.04 1.89 2.14 1x83B1 ILE 7 HG12 0.13 -0.04 -0.08 -0.04 1.49 1.46 1x83B1 ILE 7 HG13 0.18 0.03 -0.16 -0.04 1.21 1.22 1x83B1 ILE 7 HG23 0.06 0.02 -0.05 -0.04 0.93 0.93 1x83B1 ILE 7 HD13 0.10 -0.02 -0.29 -0.04 0.88 0.63 1x83B1 LEU 8 H 0.04 0.43 0.25 -0.55 8.37 8.54 1x83B1 LEU 8 HA 0.09 0.28 0.64 -0.75 4.35 4.61 1x83B1 LEU 8 HB2 0.02 -0.14 -0.09 -0.04 1.64 1.39 1x83B1 LEU 8 HB3 0.02 0.10 -0.05 -0.04 1.64 1.68 1x83B1 LEU 8 HG -0.00 -0.06 -0.19 -0.04 1.64 1.35 1x83B1 LEU 8 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1x83B1 LEU 8 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.73 1x83B1 LEU 9 H 0.05 0.74 0.16 -0.55 8.37 8.78 1x83B1 LEU 9 HA 0.03 0.18 0.67 -0.75 4.35 4.47 1x83B1 LEU 9 HB2 0.01 0.02 -0.25 -0.04 1.64 1.39 1x83B1 LEU 9 HB3 0.02 -0.12 -0.28 -0.04 1.64 1.22 1x83B1 LEU 9 HG 0.06 0.01 -0.36 -0.04 1.64 1.31 1x83B1 LEU 9 HD13 0.02 0.01 -0.20 -0.04 0.93 0.71 1x83B1 LEU 9 HD23 0.04 0.04 -0.39 -0.04 0.89 0.54 1x83B1 ASN 10 H 0.01 0.30 0.14 -0.55 8.53 8.43 1x83B1 ASN 10 HA 0.01 0.22 0.68 -0.75 4.76 4.91 1x83B1 ASN 10 HB2 0.00 -0.10 0.19 -0.04 2.88 2.93 1x83B1 ASN 10 HB3 0.01 0.09 0.05 -0.04 2.79 2.90 1x83B1 ASN 10 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1x83B1 ASN 10 HD22 0.00 0.06 0.02 -0.04 7.74 7.78 1x83B1 ALA 11 H 0.00 0.14 0.12 -0.55 8.40 8.11 1x83B1 ALA 11 HA -0.01 0.11 0.31 -0.75 4.34 4.00 1x83B1 ALA 11 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1x83B1 GLN 12 H 0.00 -0.08 -0.39 -0.55 8.47 7.45 1x83B1 GLN 12 HA 0.00 0.11 0.43 -0.75 4.36 4.15 1x83B1 GLN 12 HB2 0.01 -0.19 0.13 -0.04 2.15 2.05 1x83B1 GLN 12 HB3 0.01 0.07 -0.02 -0.04 2.02 2.03 1x83B1 GLN 12 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 1x83B1 GLN 12 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 1x83B1 GLN 12 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1x83B1 GLN 12 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x83B1 GLY 13 H 0.01 -0.43 0.11 -0.55 8.43 7.57 1x83B1 GLY 13 HA2 0.00 0.10 0.18 -0.51 4.01 3.78 1x83B1 GLY 13 HA3 0.01 0.13 0.50 -0.51 4.01 4.14 1x83B1 VAL 14 H 0.01 -0.25 0.19 -0.55 8.24 7.63 1x83B1 VAL 14 HA 0.02 0.26 0.84 -0.75 4.13 4.50 1x83B1 VAL 14 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 1x83B1 VAL 14 HG13 0.01 0.06 0.01 -0.04 0.97 1.01 1x83B1 VAL 14 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 1x83B1 PRO 15 HA 0.03 0.38 0.61 -0.51 4.44 4.94 1x83B1 PRO 15 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 1x83B1 PRO 15 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1x83B1 PRO 15 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1x83B1 PRO 15 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 1x83B1 PRO 15 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 1x83B1 PRO 15 HD3 0.03 0.26 0.30 -0.04 3.65 4.19 1x83B1 THR 16 H 0.02 0.60 0.33 -0.55 8.28 8.68 1x83B1 THR 16 HA 0.01 0.19 0.93 -0.75 4.39 4.76 1x83B1 THR 16 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1x83B1 THR 16 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1x83B1 GLY 17 H 0.01 0.23 0.26 -0.55 8.43 8.38 1x83B1 GLY 17 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 1x83B1 GLY 17 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 1x83B1 THR 18 H -0.05 0.25 0.25 -0.55 8.28 8.19 1x83B1 THR 18 HA -0.00 0.28 1.14 -0.75 4.39 5.06 1x83B1 THR 18 HB -0.17 0.02 0.08 -0.04 4.32 4.21 1x83B1 THR 18 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.87 1x83B1 LEU 19 H 0.00 0.49 0.33 -0.55 8.37 8.65 1x83B1 LEU 19 HA -0.03 0.08 0.70 -0.75 4.35 4.34 1x83B1 LEU 19 HB2 -0.07 -0.03 -0.08 -0.04 1.64 1.42 1x83B1 LEU 19 HB3 -0.10 0.11 -0.09 -0.04 1.64 1.52 1x83B1 LEU 19 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 1x83B1 LEU 19 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.77 1x83B1 LEU 19 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 1x83B1 GLU 20 H -0.01 0.11 0.12 -0.55 8.60 8.27 1x83B1 GLU 20 HA 0.05 0.30 0.66 -0.75 4.29 4.54 1x83B1 GLU 20 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1x83B1 GLU 20 HB3 0.02 -0.08 0.09 -0.04 1.99 1.98 1x83B1 GLU 20 HG2 0.03 0.24 0.23 -0.04 2.34 2.81 1x83B1 GLU 20 HG3 0.02 0.03 0.08 -0.04 2.34 2.44 1x83B1 LYS 21 H 0.01 0.51 0.22 -0.55 8.42 8.61 1x83B1 LYS 21 HA -0.14 0.10 0.03 -0.75 4.32 3.56 1x83B1 LYS 21 HB2 -0.07 0.06 -0.18 -0.04 1.87 1.63 1x83B1 LYS 21 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1x83B1 LYS 21 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.20 1x83B1 LYS 21 HG3 -0.24 0.02 -0.11 -0.04 1.46 1.09 1x83B1 LYS 21 HD2 -0.12 -0.01 -0.06 -0.04 1.69 1.46 1x83B1 LYS 21 HD3 -0.08 0.05 -0.06 -0.04 1.68 1.54 1x83B1 LYS 21 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1x83B1 LYS 21 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 1x83B1 TYR 22 H 0.14 0.11 -0.00 -0.55 8.29 7.99 1x83B1 TYR 22 HA 0.05 0.09 0.37 -0.75 4.56 4.32 1x83B1 TYR 22 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 1x83B1 TYR 22 HB3 -0.00 -0.08 0.10 -0.04 2.98 2.96 1x83B1 TYR 22 HD2 0.00 -0.02 -0.10 -0.04 7.15 6.99 1x83B1 TYR 22 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1x83B1 ALA 23 H 0.15 0.02 -0.23 -0.55 8.40 7.80 1x83B1 ALA 23 HA 0.08 0.08 0.23 -0.75 4.34 3.97 1x83B1 ALA 23 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1x83B1 ALA 24 H -0.09 0.27 -0.79 -0.55 8.40 7.25 1x83B1 ALA 24 HA -0.18 -0.05 0.45 -0.75 4.34 3.81 1x83B1 ALA 24 HB3 -0.47 0.06 -0.02 -0.04 1.41 0.94 1x83B1 HIS 25 H -0.11 0.52 -0.04 -0.55 8.41 8.24 1x83B1 HIS 25 HA -0.03 0.12 0.91 -0.75 4.63 4.88 1x83B1 HIS 25 HB2 -0.15 -0.01 0.17 -0.04 3.26 3.24 1x83B1 HIS 25 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.09 1x83B1 HIS 25 HD2 0.21 0.07 0.00 -0.04 6.97 7.21 1x83B1 HIS 25 HE1 -0.78 -0.05 -0.09 -0.04 7.75 6.78 1x83B1 THR 26 H 0.00 0.18 0.19 -0.55 8.28 8.11 1x83B1 THR 26 HA -0.06 0.23 0.77 -0.75 4.39 4.57 1x83B1 THR 26 HB -0.03 -0.10 0.20 -0.04 4.32 4.35 1x83B1 THR 26 HG23 -0.05 0.06 -0.32 -0.04 1.22 0.87 1x83B1 ALA 27 H -0.02 0.17 0.15 -0.55 8.40 8.15 1x83B1 ALA 27 HA -0.02 0.36 0.76 -0.75 4.34 4.68 1x83B1 ALA 27 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 1x83B1 ASP 28 H -0.01 -0.01 -0.29 -0.55 8.40 7.54 1x83B1 ASP 28 HA -0.00 0.27 0.81 -0.75 4.63 4.95 1x83B1 ASP 28 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 1x83B1 ASP 28 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.59 1x83B1 THR 29 H 0.01 0.15 -0.24 -0.55 8.28 7.66 1x83B1 THR 29 HA -0.02 0.13 0.38 -0.75 4.39 4.14 1x83B1 THR 29 HB 0.07 -0.11 -0.13 -0.04 4.32 4.11 1x83B1 THR 29 HG23 0.17 0.10 -0.01 -0.04 1.22 1.43 1x83B1 ARG 30 H 0.00 0.09 0.19 -0.55 8.46 8.20 1x83B1 ARG 30 HA 0.02 0.11 0.72 -0.75 4.34 4.43 1x83B1 ARG 30 HB2 0.03 0.04 -0.06 -0.04 1.90 1.88 1x83B1 ARG 30 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 1x83B1 ARG 30 HG2 -0.01 0.09 0.08 -0.04 1.67 1.79 1x83B1 ARG 30 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 1x83B1 ARG 30 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1x83B1 ARG 30 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1x83B1 LEU 31 H 0.02 0.04 0.13 -0.55 8.37 8.02 1x83B1 LEU 31 HA -0.06 0.28 0.36 -0.75 4.35 4.17 1x83B1 LEU 31 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 1x83B1 LEU 31 HB3 -0.00 0.14 0.05 -0.04 1.64 1.79 1x83B1 LEU 31 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 1x83B1 LEU 31 HD13 -0.09 0.03 -0.36 -0.04 0.93 0.47 1x83B1 LEU 31 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.58 1x83B1 HIS 32 H -0.25 0.43 0.46 -0.55 8.41 8.51 1x83B1 HIS 32 HA 0.03 0.06 0.79 -0.75 4.63 4.75 1x83B1 HIS 32 HB2 0.06 -0.08 0.02 -0.04 3.26 3.23 1x83B1 HIS 32 HB3 -0.00 -0.01 -0.26 -0.04 3.20 2.89 1x83B1 HIS 32 HD2 0.39 0.19 -0.23 -0.04 6.97 7.27 1x83B1 HIS 32 HE1 0.01 -0.06 -0.05 -0.04 7.75 7.61 1x83B1 LEU 33 H 0.21 0.45 0.34 -0.55 8.37 8.81 1x83B1 LEU 33 HA 0.06 0.16 0.80 -0.75 4.35 4.63 1x83B1 LEU 33 HB2 0.10 -0.02 0.15 -0.04 1.64 1.84 1x83B1 LEU 33 HB3 0.15 -0.08 0.23 -0.04 1.64 1.89 1x83B1 LEU 33 HG 0.13 0.09 -0.03 -0.04 1.64 1.80 1x83B1 LEU 33 HD13 0.08 0.03 0.13 -0.04 0.93 1.13 1x83B1 LEU 33 HD23 0.09 -0.04 -0.01 -0.04 0.89 0.90 1x83B1 ALA 34 H 0.05 0.74 0.55 -0.55 8.40 9.20 1x83B1 ALA 34 HA -0.03 0.16 0.96 -0.75 4.34 4.68 1x83B1 ALA 34 HB3 -0.20 -0.02 -0.03 -0.04 1.41 1.13 1x83B1 PHE 35 H -0.35 0.57 0.39 -0.55 8.34 8.39 1x83B1 PHE 35 HA 0.10 0.30 0.53 -0.75 4.62 4.80 1x83B1 PHE 35 HB2 0.29 0.06 0.03 -0.04 3.15 3.49 1x83B1 PHE 35 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.08 1x83B1 PHE 35 HD2 0.03 0.04 -0.45 -0.04 7.28 6.86 1x83B1 PHE 35 HE2 -0.03 -0.00 -0.41 -0.04 7.38 6.90 1x83B1 PHE 35 HZ -0.03 0.04 -0.34 -0.04 7.32 6.95 1x83B1 SER 36 H 0.29 0.63 0.26 -0.55 8.46 9.09 1x83B1 SER 36 HA -0.16 0.19 0.87 -0.75 4.49 4.64 1x83B1 SER 36 HB2 -0.18 0.00 -0.01 -0.04 3.95 3.72 1x83B1 SER 36 HB3 0.04 0.06 -0.03 -0.04 3.93 3.97 1x83B1 SER 37 H 0.04 0.80 0.36 -0.55 8.46 9.12 1x83B1 SER 37 HA 0.40 0.24 1.11 -0.75 4.49 5.49 1x83B1 SER 37 HB2 0.36 -0.03 -0.25 -0.04 3.95 3.99 1x83B1 SER 37 HB3 0.16 -0.04 -0.13 -0.04 3.93 3.89 1x83B1 TRP 38 H 0.41 0.62 0.31 -0.55 7.97 8.76 1x83B1 TRP 38 HA -0.08 -0.03 0.98 -0.75 4.62 4.73 1x83B1 TRP 38 HB2 0.07 0.04 0.22 -0.04 3.23 3.52 1x83B1 TRP 38 HB3 -0.10 0.03 0.06 -0.04 3.23 3.18 1x83B1 TRP 38 HD1 0.02 0.10 -0.19 -0.04 7.22 7.11 1x83B1 TRP 38 HE1 -0.05 -0.00 -0.15 -0.04 10.20 9.96 1x83B1 TRP 38 HE3 -0.12 0.02 -0.01 -0.04 7.59 7.44 1x83B1 TRP 38 HZ2 -0.12 0.02 0.01 -0.04 7.44 7.31 1x83B1 TRP 38 HZ3 -0.12 -0.00 -0.07 -0.04 7.13 6.89 1x83B1 TRP 38 HH2 -0.16 0.09 -0.04 -0.04 7.19 7.03 1x83B1 LEU 39 H -0.11 0.17 0.27 -0.55 8.37 8.15 1x83B1 LEU 39 HA 0.18 0.34 0.93 -0.75 4.35 5.04 1x83B1 LEU 39 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.62 1x83B1 LEU 39 HB3 0.14 0.04 -0.09 -0.04 1.64 1.69 1x83B1 LEU 39 HG 0.01 -0.06 -0.23 -0.04 1.64 1.32 1x83B1 LEU 39 HD13 0.03 0.02 -0.18 -0.04 0.93 0.75 1x83B1 LEU 39 HD23 0.10 0.02 -0.35 -0.04 0.89 0.62 1x83B1 PHE 40 H 0.42 0.49 0.46 -0.55 8.34 9.16 1x83B1 PHE 40 HA 0.41 0.30 1.07 -0.75 4.62 5.64 1x83B1 PHE 40 HB2 0.31 -0.02 0.10 -0.04 3.15 3.50 1x83B1 PHE 40 HB3 0.23 0.11 -0.05 -0.04 3.06 3.31 1x83B1 PHE 40 HD2 0.10 0.15 -0.27 -0.04 7.28 7.22 1x83B1 PHE 40 HE2 0.04 -0.06 -0.11 -0.04 7.38 7.21 1x83B1 PHE 40 HZ 0.07 -0.09 -0.04 -0.04 7.32 7.21 1x83B1 ASN 41 H 0.25 0.41 0.24 -0.55 8.53 8.88 1x83B1 ASN 41 HA 0.01 0.17 0.77 -0.75 4.76 4.95 1x83B1 ASN 41 HB2 -0.48 -0.05 0.21 -0.04 2.88 2.52 1x83B1 ASN 41 HB3 -1.43 0.06 0.09 -0.04 2.79 1.47 1x83B1 ASN 41 HD21 -0.52 0.00 -0.02 -0.04 7.03 6.46 1x83B1 ASN 41 HD22 -1.77 0.06 0.00 -0.04 7.74 6.00 1x83B1 ALA 42 H -0.09 0.15 0.21 -0.55 8.40 8.13 1x83B1 ALA 42 HA 0.02 0.23 0.50 -0.75 4.34 4.33 1x83B1 ALA 42 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 1x83B1 LYS 43 H -0.10 -0.03 -0.21 -0.55 8.42 7.52 1x83B1 LYS 43 HA -0.02 0.06 0.35 -0.75 4.32 3.96 1x83B1 LYS 43 HB2 -0.13 -0.10 0.04 -0.04 1.87 1.64 1x83B1 LYS 43 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 1x83B1 LYS 43 HG2 -0.05 0.03 0.02 -0.04 1.46 1.42 1x83B1 LYS 43 HG3 -0.06 0.01 0.00 -0.04 1.46 1.37 1x83B1 LYS 43 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.45 1x83B1 LYS 43 HD3 -0.10 0.03 0.00 -0.04 1.68 1.57 1x83B1 LYS 43 HE2 -0.13 0.04 0.01 -0.04 2.99 2.87 1x83B1 LYS 43 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 1x83B1 GLY 44 H 0.08 0.53 -0.56 -0.55 8.43 7.93 1x83B1 GLY 44 HA2 0.19 0.34 0.31 -0.51 4.01 4.34 1x83B1 GLY 44 HA3 0.10 0.38 0.68 -0.51 4.01 4.65 1x83B1 GLN 45 H 0.09 -0.12 -0.22 -0.55 8.47 7.68 1x83B1 GLN 45 HA 0.24 0.12 0.76 -0.75 4.36 4.72 1x83B1 GLN 45 HB2 0.14 -0.13 -0.00 -0.04 2.15 2.11 1x83B1 GLN 45 HB3 0.38 0.04 -0.06 -0.04 2.02 2.34 1x83B1 GLN 45 HG2 0.13 -0.02 -0.29 -0.04 2.40 2.17 1x83B1 GLN 45 HG3 0.07 0.03 -0.18 -0.04 2.39 2.26 1x83B1 GLN 45 HE21 0.07 0.02 -0.09 -0.04 6.97 6.94 1x83B1 GLN 45 HE22 0.10 -0.03 -0.19 -0.04 7.69 7.52 1x83B1 LEU 46 H 0.21 0.57 0.37 -0.55 8.37 8.97 1x83B1 LEU 46 HA -0.35 0.25 0.82 -0.75 4.35 4.31 1x83B1 LEU 46 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 1x83B1 LEU 46 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 1x83B1 LEU 46 HG -0.15 0.04 -0.52 -0.04 1.64 0.97 1x83B1 LEU 46 HD13 -0.42 0.05 0.05 -0.04 0.93 0.57 1x83B1 LEU 46 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 1x83B1 LEU 47 H -0.20 0.77 0.39 -0.55 8.37 8.78 1x83B1 LEU 47 HA -0.69 0.17 0.99 -0.75 4.35 4.07 1x83B1 LEU 47 HB2 -1.42 -0.06 0.03 -0.04 1.64 0.14 1x83B1 LEU 47 HB3 -0.41 -0.06 0.20 -0.04 1.64 1.34 1x83B1 LEU 47 HG -0.41 0.05 -0.34 -0.04 1.64 0.89 1x83B1 LEU 47 HD13 -1.05 0.03 -0.07 -0.04 0.93 -0.20 1x83B1 LEU 47 HD23 -0.40 -0.02 -0.09 -0.04 0.89 0.34 1x83B1 VAL 48 H -0.18 0.67 0.37 -0.55 8.24 8.56 1x83B1 VAL 48 HA -0.15 0.18 0.94 -0.75 4.13 4.34 1x83B1 VAL 48 HB -0.02 -0.05 0.07 -0.04 2.12 2.09 1x83B1 VAL 48 HG13 0.25 0.08 -0.06 -0.04 0.97 1.19 1x83B1 VAL 48 HG23 -0.10 -0.02 -0.14 -0.04 0.95 0.66 1x83B1 THR 49 H 0.02 0.55 0.22 -0.55 8.28 8.53 1x83B1 THR 49 HA 0.07 0.18 1.16 -0.75 4.39 5.05 1x83B1 THR 49 HB -0.12 -0.02 0.04 -0.04 4.32 4.19 1x83B1 THR 49 HG23 -0.15 -0.01 -0.24 -0.04 1.22 0.78 1x83B1 ARG 50 H -0.39 0.60 0.28 -0.55 8.46 8.39 1x83B1 ARG 50 HA -0.71 0.24 0.76 -0.75 4.34 3.88 1x83B1 ARG 50 HB2 -2.98 -0.02 -0.18 -0.04 1.90 -1.32 1x83B1 ARG 50 HB3 -0.86 -0.15 0.03 -0.04 1.80 0.79 1x83B1 ARG 50 HG2 -0.54 0.03 -0.32 -0.04 1.67 0.80 1x83B1 ARG 50 HG3 -0.95 0.04 -0.51 -0.04 1.67 0.21 1x83B1 ARG 50 HD2 -1.38 -0.03 -0.15 -0.04 3.22 1.61 1x83B1 ARG 50 HD3 -0.51 -0.06 -0.16 -0.04 3.22 2.46 1x83B1 ARG 51 H -0.20 0.67 0.23 -0.55 8.46 8.61 1x83B1 ARG 51 HA -0.08 0.16 0.63 -0.75 4.34 4.30 1x83B1 ARG 51 HB2 0.02 -0.07 0.29 -0.04 1.90 2.09 1x83B1 ARG 51 HB3 0.04 0.04 0.15 -0.04 1.80 2.00 1x83B1 ARG 51 HG2 0.06 -0.01 0.09 -0.04 1.67 1.76 1x83B1 ARG 51 HG3 0.01 0.01 0.10 -0.04 1.67 1.75 1x83B1 ARG 51 HD2 0.42 -0.14 -0.01 -0.04 3.22 3.45 1x83B1 ARG 51 HD3 0.25 0.07 0.10 -0.04 3.22 3.61 1x83B1 ALA 52 H -0.05 0.60 0.16 -0.55 8.40 8.56 1x83B1 ALA 52 HA -0.08 0.06 0.42 -0.75 4.34 3.99 1x83B1 ALA 52 HB3 -0.04 0.02 -0.22 -0.04 1.41 1.13 1x83B1 LEU 53 H -0.04 0.18 0.14 -0.55 8.37 8.10 1x83B1 LEU 53 HA -0.02 0.08 0.29 -0.75 4.35 3.94 1x83B1 LEU 53 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.60 1x83B1 LEU 53 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1x83B1 LEU 53 HG -0.04 -0.05 0.09 -0.04 1.64 1.59 1x83B1 LEU 53 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1x83B1 LEU 53 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1x83B1 SER 54 H -0.00 -0.00 -0.54 -0.55 8.46 7.36 1x83B1 SER 54 HA 0.02 0.21 0.71 -0.75 4.49 4.68 1x83B1 SER 54 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1x83B1 SER 54 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1x83B1 LYS 55 H 0.02 0.29 -0.32 -0.55 8.42 7.85 1x83B1 LYS 55 HA 0.04 -0.01 0.48 -0.75 4.32 4.09 1x83B1 LYS 55 HB2 0.06 0.09 -0.05 -0.04 1.87 1.93 1x83B1 LYS 55 HB3 0.07 0.00 -0.02 -0.04 1.79 1.81 1x83B1 LYS 55 HG2 0.02 -0.08 0.12 -0.04 1.46 1.47 1x83B1 LYS 55 HG3 0.04 0.00 0.12 -0.04 1.46 1.58 1x83B1 LYS 55 HD2 0.04 -0.00 0.05 -0.04 1.69 1.74 1x83B1 LYS 55 HD3 0.03 0.03 0.16 -0.04 1.68 1.85 1x83B1 LYS 55 HE2 0.03 0.02 0.06 -0.04 2.99 3.06 1x83B1 LYS 55 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 1x83B1 LYS 56 H 0.02 0.07 0.15 -0.55 8.42 8.10 1x83B1 LYS 56 HA 0.00 0.13 0.38 -0.75 4.32 4.08 1x83B1 LYS 56 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 1x83B1 LYS 56 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 1x83B1 LYS 56 HG2 -0.15 -0.03 -0.14 -0.04 1.46 1.10 1x83B1 LYS 56 HG3 -0.10 -0.01 0.08 -0.04 1.46 1.39 1x83B1 LYS 56 HD2 -0.54 -0.05 0.03 -0.04 1.69 1.09 1x83B1 LYS 56 HD3 -0.74 -0.03 0.06 -0.04 1.68 0.93 1x83B1 LYS 56 HE2 -0.27 0.16 0.06 -0.04 2.99 2.89 1x83B1 LYS 56 HE3 -0.26 -0.13 0.03 -0.04 2.99 2.59 1x83B1 ALA 57 H 0.05 0.08 -0.22 -0.55 8.40 7.76 1x83B1 ALA 57 HA -0.11 0.14 0.91 -0.75 4.34 4.52 1x83B1 ALA 57 HB3 0.17 0.00 -0.14 -0.04 1.41 1.41 1x83B1 TRP 58 H -0.37 0.04 0.08 -0.55 7.97 7.17 1x83B1 TRP 58 HA 0.08 0.04 0.29 -0.75 4.62 4.28 1x83B1 TRP 58 HB2 0.36 0.05 -0.11 -0.04 3.23 3.49 1x83B1 TRP 58 HB3 0.11 -0.01 0.12 -0.04 3.23 3.41 1x83B1 TRP 58 HD1 0.06 0.08 0.00 -0.04 7.22 7.33 1x83B1 TRP 58 HE1 0.17 0.09 0.02 -0.04 10.20 10.43 1x83B1 TRP 58 HE3 0.27 -0.01 -0.35 -0.04 7.59 7.46 1x83B1 TRP 58 HZ2 0.30 0.08 -0.40 -0.04 7.44 7.38 1x83B1 TRP 58 HZ3 0.22 0.01 -0.17 -0.04 7.13 7.15 1x83B1 TRP 58 HH2 0.23 0.13 -0.20 -0.04 7.19 7.31 1x83B1 PRO 59 HA 0.06 0.11 0.41 -0.51 4.44 4.51 1x83B1 PRO 59 HB2 0.00 -0.06 -0.05 -0.04 2.28 2.13 1x83B1 PRO 59 HB3 0.02 0.23 -0.14 -0.04 2.02 2.09 1x83B1 PRO 59 HG2 -0.01 -0.05 -0.02 -0.04 2.03 1.91 1x83B1 PRO 59 HG3 -0.01 0.11 -0.07 -0.04 2.03 2.02 1x83B1 PRO 59 HD2 -0.05 -0.08 0.04 -0.04 3.68 3.55 1x83B1 PRO 59 HD3 -0.00 0.13 -0.49 -0.04 3.65 3.24 1x83B1 GLY 60 H -0.04 0.40 -0.22 -0.55 8.43 8.03 1x83B1 GLY 60 HA2 -0.13 0.08 0.22 -0.51 4.01 3.67 1x83B1 GLY 60 HA3 -0.05 0.00 0.28 -0.51 4.01 3.73 1x83B1 VAL 61 H -0.03 0.20 -0.17 -0.55 8.24 7.70 1x83B1 VAL 61 HA -0.02 0.18 0.71 -0.75 4.13 4.25 1x83B1 VAL 61 HB 0.13 0.11 -0.00 -0.04 2.12 2.32 1x83B1 VAL 61 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.60 1x83B1 VAL 61 HG23 0.26 0.04 -0.27 -0.04 0.95 0.94 1x83B1 TRP 62 H 0.12 0.27 0.20 -0.55 7.97 8.01 1x83B1 TRP 62 HA -0.07 0.18 0.79 -0.75 4.62 4.77 1x83B1 TRP 62 HB2 -0.19 0.19 0.23 -0.04 3.23 3.42 1x83B1 TRP 62 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.16 1x83B1 TRP 62 HD1 -0.14 0.09 0.06 -0.04 7.22 7.19 1x83B1 TRP 62 HE1 -0.07 -0.00 -0.06 -0.04 10.20 10.03 1x83B1 TRP 62 HE3 -0.06 0.09 -0.32 -0.04 7.59 7.26 1x83B1 TRP 62 HZ2 -0.06 0.00 -0.13 -0.04 7.44 7.22 1x83B1 TRP 62 HZ3 -0.07 0.01 -0.48 -0.04 7.13 6.55 1x83B1 TRP 62 HH2 -0.08 -0.01 -0.30 -0.04 7.19 6.75 1x83B1 THR 63 H 0.13 0.71 0.44 -0.55 8.28 9.02 1x83B1 THR 63 HA -0.22 -0.01 0.79 -0.75 4.39 4.20 1x83B1 THR 63 HB -0.34 0.01 -0.32 -0.04 4.32 3.63 1x83B1 THR 63 HG23 -0.03 0.13 -0.08 -0.04 1.22 1.20 1x83B1 ASN 64 H -0.44 0.01 0.12 -0.55 8.53 7.68 1x83B1 ASN 64 HA -0.65 0.16 0.75 -0.75 4.76 4.26 1x83B1 ASN 64 HB2 -1.98 -0.04 0.21 -0.04 2.88 1.02 1x83B1 ASN 64 HB3 -2.07 -0.00 0.10 -0.04 2.79 0.78 1x83B1 ASN 64 HD21 -0.19 -0.05 -0.12 -0.04 7.03 6.63 1x83B1 ASN 64 HD22 -0.71 0.35 -0.06 -0.04 7.74 7.28 1x83B1 SER 65 H -0.57 0.09 0.35 -0.55 8.46 7.78 1x83B1 SER 65 HA -0.23 0.06 0.06 -0.75 4.49 3.62 1x83B1 SER 65 HB2 -0.14 0.04 0.09 -0.04 3.95 3.90 1x83B1 SER 65 HB3 -0.16 -0.03 0.03 -0.04 3.93 3.73 1x83B1 VAL 66 H -0.16 0.41 0.11 -0.55 8.24 8.05 1x83B1 VAL 66 HA -0.08 0.18 0.79 -0.75 4.13 4.26 1x83B1 VAL 66 HB -0.02 0.07 -0.35 -0.04 2.12 1.78 1x83B1 VAL 66 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 1x83B1 VAL 66 HG23 0.07 -0.00 -0.27 -0.04 0.95 0.70 1x83B1 CYS 67 H -0.17 0.28 0.18 -0.55 8.50 8.25 1x83B1 CYS 67 HA -0.57 0.19 0.94 -0.75 4.58 4.39 1x83B1 CYS 67 HB2 -0.35 -0.02 0.04 -0.04 2.97 2.59 1x83B1 CYS 67 HB3 -0.60 0.08 0.12 -0.04 2.97 2.52 1x83B1 GLY 68 H -1.27 0.60 0.31 -0.55 8.43 7.53 1x83B1 GLY 68 HA2 -0.34 0.11 0.42 -0.51 4.01 3.69 1x83B1 GLY 68 HA3 -0.40 0.02 0.32 -0.51 4.01 3.45 1x83B1 HIS 69 H 0.14 0.21 0.10 -0.55 8.41 8.32 1x83B1 HIS 69 HA 0.11 0.26 1.08 -0.75 4.63 5.33 1x83B1 HIS 69 HB2 0.02 -0.06 0.18 -0.04 3.26 3.36 1x83B1 HIS 69 HB3 0.06 0.12 0.14 -0.04 3.20 3.48 1x83B1 HIS 69 HD2 0.38 0.19 0.02 -0.04 6.97 7.51 1x83B1 HIS 69 HE1 -0.15 -0.03 -0.10 -0.04 7.75 7.42 1x83B1 PRO 70 HA 0.08 -0.02 0.44 -0.51 4.44 4.42 1x83B1 PRO 70 HB2 0.09 0.04 -0.11 -0.04 2.28 2.26 1x83B1 PRO 70 HB3 0.03 0.01 -0.11 -0.04 2.02 1.91 1x83B1 PRO 70 HG2 0.14 0.06 -0.08 -0.04 2.03 2.11 1x83B1 PRO 70 HG3 0.17 -0.02 -0.11 -0.04 2.03 2.03 1x83B1 PRO 70 HD2 0.19 0.18 -0.09 -0.04 3.68 3.92 1x83B1 PRO 70 HD3 0.28 0.11 -0.04 -0.04 3.65 3.95 1x83B1 GLN 71 H 0.00 0.06 0.14 -0.55 8.47 8.13 1x83B1 GLN 71 HA -0.08 0.22 0.83 -0.75 4.36 4.57 1x83B1 GLN 71 HB2 -0.03 0.03 -0.01 -0.04 2.15 2.10 1x83B1 GLN 71 HB3 -0.20 -0.07 0.12 -0.04 2.02 1.83 1x83B1 GLN 71 HG2 -0.08 -0.00 0.00 -0.04 2.40 2.28 1x83B1 GLN 71 HG3 -0.14 0.00 0.02 -0.04 2.39 2.23 1x83B1 GLN 71 HE21 -0.17 0.46 0.09 -0.04 6.97 7.31 1x83B1 GLN 71 HE22 -0.05 0.22 -0.45 -0.04 7.69 7.37 1x83B1 LEU 72 H 0.55 0.13 0.07 -0.55 8.37 8.56 1x83B1 LEU 72 HA 0.10 0.02 0.41 -0.75 4.35 4.13 1x83B1 LEU 72 HB2 0.26 -0.01 0.12 -0.04 1.64 1.97 1x83B1 LEU 72 HB3 0.08 0.04 -0.03 -0.04 1.64 1.69 1x83B1 LEU 72 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 1x83B1 LEU 72 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.92 1x83B1 LEU 72 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 1x83B1 GLY 73 H 0.04 0.14 0.15 -0.55 8.43 8.22 1x83B1 GLY 73 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 1x83B1 GLY 73 HA3 0.02 0.08 0.40 -0.51 4.01 4.01 1x83B1 GLU 74 H 0.03 0.51 -0.51 -0.55 8.60 8.08 1x83B1 GLU 74 HA -0.01 0.07 0.79 -0.75 4.29 4.39 1x83B1 GLU 74 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.00 1x83B1 GLU 74 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1x83B1 GLU 74 HG2 -0.06 0.15 -0.11 -0.04 2.34 2.27 1x83B1 GLU 74 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1x83B1 SER 75 H -0.03 0.11 0.15 -0.55 8.46 8.15 1x83B1 SER 75 HA -0.01 0.21 0.70 -0.75 4.49 4.64 1x83B1 SER 75 HB2 -0.03 0.01 0.16 -0.04 3.95 4.06 1x83B1 SER 75 HB3 -0.02 0.14 0.14 -0.04 3.93 4.14 1x83B1 ASN 76 H -0.02 0.22 0.15 -0.55 8.53 8.34 1x83B1 ASN 76 HA -0.11 0.14 0.33 -0.75 4.76 4.36 1x83B1 ASN 76 HB2 0.04 -0.03 0.09 -0.04 2.88 2.94 1x83B1 ASN 76 HB3 0.01 0.08 0.00 -0.04 2.79 2.84 1x83B1 ASN 76 HD21 0.12 0.07 0.06 -0.04 7.03 7.24 1x83B1 ASN 76 HD22 0.19 -0.03 0.06 -0.04 7.74 7.92 1x83B1 GLU 77 H -0.18 0.06 -0.21 -0.55 8.60 7.73 1x83B1 GLU 77 HA -0.58 0.14 0.34 -0.75 4.29 3.44 1x83B1 GLU 77 HB2 -0.13 -0.05 0.05 -0.04 2.09 1.92 1x83B1 GLU 77 HB3 -0.17 0.09 0.02 -0.04 1.99 1.89 1x83B1 GLU 77 HG2 -0.04 0.11 0.02 -0.04 2.34 2.38 1x83B1 GLU 77 HG3 -0.29 0.07 -0.05 -0.04 2.34 2.04 1x83B1 ASP 78 H -0.15 0.04 -0.25 -0.55 8.40 7.49 1x83B1 ASP 78 HA -0.12 0.09 0.45 -0.75 4.63 4.29 1x83B1 ASP 78 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 1x83B1 ASP 78 HB3 -0.07 0.05 0.00 -0.04 2.70 2.64 1x83B1 ALA 79 H -0.25 0.41 -0.44 -0.55 8.40 7.58 1x83B1 ALA 79 HA -0.14 0.03 0.35 -0.75 4.34 3.83 1x83B1 ALA 79 HB3 -0.23 0.04 -0.08 -0.04 1.41 1.10 1x83B1 VAL 80 H -0.75 0.55 -0.20 -0.55 8.24 7.30 1x83B1 VAL 80 HA -0.84 -0.00 0.23 -0.75 4.13 2.76 1x83B1 VAL 80 HB -0.45 0.16 0.11 -0.04 2.12 1.89 1x83B1 VAL 80 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 1x83B1 VAL 80 HG23 -0.83 0.06 -0.12 -0.04 0.95 0.02 1x83B1 ILE 81 H -0.22 0.53 -0.21 -0.55 8.25 7.79 1x83B1 ILE 81 HA -0.05 0.02 0.27 -0.75 4.18 3.67 1x83B1 ILE 81 HB -0.09 0.05 0.15 -0.04 1.89 1.96 1x83B1 ILE 81 HG12 -0.04 0.00 -0.04 -0.04 1.49 1.38 1x83B1 ILE 81 HG13 -0.11 0.06 0.00 -0.04 1.21 1.12 1x83B1 ILE 81 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1x83B1 ILE 81 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.66 1x83B1 ARG 82 H -0.09 0.68 -0.16 -0.55 8.46 8.34 1x83B1 ARG 82 HA 0.01 0.01 0.43 -0.75 4.34 4.03 1x83B1 ARG 82 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 1x83B1 ARG 82 HB3 -0.04 0.09 0.16 -0.04 1.80 1.97 1x83B1 ARG 82 HG2 0.02 0.00 -0.36 -0.04 1.67 1.29 1x83B1 ARG 82 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 1x83B1 ARG 82 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.07 1x83B1 ARG 82 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1x83B1 ARG 83 H 0.06 0.71 -0.13 -0.55 8.46 8.54 1x83B1 ARG 83 HA 0.18 0.02 0.45 -0.75 4.34 4.23 1x83B1 ARG 83 HB2 0.45 0.08 -0.05 -0.04 1.90 2.34 1x83B1 ARG 83 HB3 0.19 -0.02 -0.04 -0.04 1.80 1.89 1x83B1 ARG 83 HG2 0.30 0.07 -0.05 -0.04 1.67 1.94 1x83B1 ARG 83 HG3 0.24 -0.03 -0.05 -0.04 1.67 1.79 1x83B1 ARG 83 HD2 0.17 -0.04 0.01 -0.04 3.22 3.33 1x83B1 ARG 83 HD3 0.06 0.00 -0.04 -0.04 3.22 3.21 1x83B1 CYS 84 H 0.06 0.63 -0.25 -0.55 8.50 8.39 1x83B1 CYS 84 HA 0.04 -0.01 0.36 -0.75 4.58 4.21 1x83B1 CYS 84 HB2 0.02 0.15 0.07 -0.04 2.97 3.17 1x83B1 CYS 84 HB3 0.03 0.02 -0.11 -0.04 2.97 2.87 1x83B1 ARG 85 H 0.04 0.50 -0.24 -0.55 8.46 8.21 1x83B1 ARG 85 HA 0.03 -0.05 0.40 -0.75 4.34 3.96 1x83B1 ARG 85 HB2 0.05 0.15 0.15 -0.04 1.90 2.22 1x83B1 ARG 85 HB3 0.05 -0.06 -0.07 -0.04 1.80 1.68 1x83B1 ARG 85 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1x83B1 ARG 85 HG3 0.02 0.14 -0.00 -0.04 1.67 1.78 1x83B1 ARG 85 HD2 0.01 0.02 -0.12 -0.04 3.22 3.08 1x83B1 ARG 85 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1x83B1 TYR 86 H 0.17 0.45 -0.14 -0.55 8.29 8.21 1x83B1 TYR 86 HA -0.00 0.06 0.41 -0.75 4.56 4.27 1x83B1 TYR 86 HB2 0.01 0.01 0.09 -0.04 3.06 3.13 1x83B1 TYR 86 HB3 0.02 0.00 0.18 -0.04 2.98 3.14 1x83B1 TYR 86 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1x83B1 TYR 86 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1x83B1 GLU 87 H 0.06 0.80 0.05 -0.55 8.60 8.96 1x83B1 GLU 87 HA -0.29 0.06 0.65 -0.75 4.29 3.96 1x83B1 GLU 87 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 1x83B1 GLU 87 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.89 1x83B1 GLU 87 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 1x83B1 GLU 87 HG3 0.19 0.01 0.09 -0.04 2.34 2.58 1x83B1 LEU 88 H -0.05 0.33 -0.13 -0.55 8.37 7.98 1x83B1 LEU 88 HA -0.13 0.08 0.81 -0.75 4.35 4.36 1x83B1 LEU 88 HB2 -0.04 0.16 0.06 -0.04 1.64 1.77 1x83B1 LEU 88 HB3 -0.11 -0.10 -0.00 -0.04 1.64 1.39 1x83B1 LEU 88 HG -0.07 -0.04 -0.19 -0.04 1.64 1.30 1x83B1 LEU 88 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.67 1x83B1 LEU 88 HD23 -0.18 0.05 -0.15 -0.04 0.89 0.57 1x83B1 GLY 89 H -0.04 0.21 -0.02 -0.55 8.43 8.04 1x83B1 GLY 89 HA2 -0.01 0.20 0.38 -0.51 4.01 4.07 1x83B1 GLY 89 HA3 -0.02 -0.01 0.45 -0.51 4.01 3.92 1x83B1 VAL 90 H 0.00 0.32 -0.25 -0.55 8.24 7.76 1x83B1 VAL 90 HA 0.03 0.19 0.48 -0.75 4.13 4.07 1x83B1 VAL 90 HB 0.02 0.04 -0.29 -0.04 2.12 1.85 1x83B1 VAL 90 HG13 0.03 0.00 -0.23 -0.04 0.97 0.74 1x83B1 VAL 90 HG23 0.10 0.07 -0.15 -0.04 0.95 0.93 1x83B1 GLU 91 H 0.04 0.11 0.13 -0.55 8.60 8.34 1x83B1 GLU 91 HA 0.03 0.16 0.72 -0.75 4.29 4.44 1x83B1 GLU 91 HB2 0.03 -0.09 -0.06 -0.04 2.09 1.93 1x83B1 GLU 91 HB3 0.03 0.08 -0.01 -0.04 1.99 2.05 1x83B1 GLU 91 HG2 0.02 0.03 -0.02 -0.04 2.34 2.34 1x83B1 GLU 91 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 1x83B1 ILE 92 H 0.03 0.21 0.14 -0.55 8.25 8.09 1x83B1 ILE 92 HA 0.08 0.24 1.09 -0.75 4.18 4.83 1x83B1 ILE 92 HB 0.09 0.03 0.03 -0.04 1.89 2.00 1x83B1 ILE 92 HG12 0.02 -0.09 -0.07 -0.04 1.49 1.32 1x83B1 ILE 92 HG13 0.03 0.17 -0.26 -0.04 1.21 1.10 1x83B1 ILE 92 HG23 0.07 -0.02 -0.44 -0.04 0.93 0.50 1x83B1 ILE 92 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.60 1x83B1 THR 93 H 0.11 0.45 0.25 -0.55 8.28 8.55 1x83B1 THR 93 HA 0.06 0.11 0.68 -0.75 4.39 4.49 1x83B1 THR 93 HB 0.09 0.08 0.14 -0.04 4.32 4.59 1x83B1 THR 93 HG23 0.08 0.02 -0.03 -0.04 1.22 1.24 1x83B1 PRO 94 HA 0.02 0.06 0.43 -0.51 4.44 4.45 1x83B1 PRO 94 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 1x83B1 PRO 94 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1x83B1 PRO 94 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1x83B1 PRO 94 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 1x83B1 PRO 94 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 1x83B1 PRO 94 HD3 0.04 0.12 0.21 -0.04 3.65 3.98 1x83B1 PRO 95 HA 0.12 0.23 0.50 -0.51 4.44 4.78 1x83B1 PRO 95 HB2 -0.05 -0.03 -0.11 -0.04 2.28 2.05 1x83B1 PRO 95 HB3 -0.02 0.00 -0.05 -0.04 2.02 1.91 1x83B1 PRO 95 HG2 -0.21 -0.11 0.07 -0.04 2.03 1.74 1x83B1 PRO 95 HG3 -0.20 0.05 0.04 -0.04 2.03 1.88 1x83B1 PRO 95 HD2 -0.03 -0.01 0.17 -0.04 3.68 3.77 1x83B1 PRO 95 HD3 -0.03 0.22 0.15 -0.04 3.65 3.95 1x83B1 GLU 96 H 0.19 0.81 0.44 -0.55 8.60 9.49 1x83B1 GLU 96 HA 0.18 0.06 0.76 -0.75 4.29 4.55 1x83B1 GLU 96 HB2 0.28 0.08 0.09 -0.04 2.09 2.49 1x83B1 GLU 96 HB3 0.23 -0.04 0.14 -0.04 1.99 2.27 1x83B1 GLU 96 HG2 0.12 0.10 -0.14 -0.04 2.34 2.39 1x83B1 GLU 96 HG3 0.13 -0.02 0.03 -0.04 2.34 2.44 1x83B1 SER 97 H 0.14 0.15 0.16 -0.55 8.46 8.37 1x83B1 SER 97 HA -0.33 0.15 0.71 -0.75 4.49 4.27 1x83B1 SER 97 HB2 0.07 0.00 0.10 -0.04 3.95 4.08 1x83B1 SER 97 HB3 0.04 0.00 0.18 -0.04 3.93 4.11 1x83B1 ILE 98 H -0.21 0.60 0.35 -0.55 8.25 8.44 1x83B1 ILE 98 HA -0.03 0.27 1.09 -0.75 4.18 4.75 1x83B1 ILE 98 HB -0.09 -0.01 0.09 -0.04 1.89 1.84 1x83B1 ILE 98 HG12 -0.08 0.03 -0.40 -0.04 1.49 1.00 1x83B1 ILE 98 HG13 -0.08 -0.04 -0.31 -0.04 1.21 0.74 1x83B1 ILE 98 HG23 -0.03 0.03 -0.23 -0.04 0.93 0.66 1x83B1 ILE 98 HD13 -0.27 0.02 -0.20 -0.04 0.88 0.39 1x83B1 TYR 99 H -0.09 0.25 0.09 -0.55 8.29 7.98 1x83B1 TYR 99 HA -0.06 0.12 0.57 -0.75 4.56 4.44 1x83B1 TYR 99 HB2 -0.13 0.13 -0.19 -0.04 3.06 2.83 1x83B1 TYR 99 HB3 -0.11 -0.02 0.18 -0.04 2.98 2.99 1x83B1 TYR 99 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 1x83B1 TYR 99 HE2 0.00 0.08 -0.08 -0.04 6.85 6.82 1x83B1 PRO 100 HA -0.08 0.04 0.39 -0.51 4.44 4.29 1x83B1 PRO 100 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 1x83B1 PRO 100 HB3 -0.02 0.01 0.09 -0.04 2.02 2.07 1x83B1 PRO 100 HG2 0.06 0.06 0.02 -0.04 2.03 2.12 1x83B1 PRO 100 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 1x83B1 PRO 100 HD2 0.14 0.11 0.09 -0.04 3.68 3.98 1x83B1 PRO 100 HD3 0.03 0.17 -0.11 -0.04 3.65 3.70 1x83B1 ASP 101 H 0.17 0.07 -0.25 -0.55 8.40 7.84 1x83B1 ASP 101 HA 0.02 0.22 0.66 -0.75 4.63 4.78 1x83B1 ASP 101 HB2 0.08 0.04 0.12 -0.04 2.71 2.90 1x83B1 ASP 101 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 1x83B1 PHE 102 H -0.17 0.20 -0.40 -0.55 8.34 7.42 1x83B1 PHE 102 HA -0.43 0.03 0.46 -0.75 4.62 3.92 1x83B1 PHE 102 HB2 -1.76 -0.09 0.07 -0.04 3.15 1.33 1x83B1 PHE 102 HB3 -0.46 0.25 0.03 -0.04 3.06 2.84 1x83B1 PHE 102 HD2 -0.23 0.12 -0.07 -0.04 7.28 7.05 1x83B1 PHE 102 HE2 -0.03 -0.03 -0.14 -0.04 7.38 7.14 1x83B1 PHE 102 HZ 0.03 -0.07 -0.10 -0.04 7.32 7.13 1x83B1 ARG 103 H -0.51 0.25 0.27 -0.55 8.46 7.92 1x83B1 ARG 103 HA -0.37 0.11 0.89 -0.75 4.34 4.21 1x83B1 ARG 103 HB2 -0.14 0.02 -0.04 -0.04 1.90 1.70 1x83B1 ARG 103 HB3 -0.16 -0.04 0.09 -0.04 1.80 1.64 1x83B1 ARG 103 HG2 -0.17 0.30 0.15 -0.04 1.67 1.92 1x83B1 ARG 103 HG3 -0.11 -0.06 -0.03 -0.04 1.67 1.43 1x83B1 ARG 103 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.03 1x83B1 ARG 103 HD3 -0.10 -0.05 -0.13 -0.04 3.22 2.90 1x83B1 PHE 104 H -0.20 0.70 0.26 -0.55 8.34 8.54 1x83B1 PHE 104 HA -0.23 0.10 0.77 -0.75 4.62 4.51 1x83B1 PHE 104 HB2 -0.45 0.02 -0.23 -0.04 3.15 2.46 1x83B1 PHE 104 HB3 -0.30 -0.01 -0.05 -0.04 3.06 2.66 1x83B1 PHE 104 HD2 0.01 0.01 -0.18 -0.04 7.28 7.09 1x83B1 PHE 104 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.16 1x83B1 PHE 104 HZ -0.17 0.00 -0.15 -0.04 7.32 6.96 1x83B1 ARG 105 H -0.27 0.24 0.15 -0.55 8.46 8.03 1x83B1 ARG 105 HA -0.38 0.35 0.91 -0.75 4.34 4.46 1x83B1 ARG 105 HB2 -0.13 -0.02 0.04 -0.04 1.90 1.74 1x83B1 ARG 105 HB3 -0.13 -0.05 0.11 -0.04 1.80 1.69 1x83B1 ARG 105 HG2 -0.09 -0.07 -0.23 -0.04 1.67 1.24 1x83B1 ARG 105 HG3 -0.11 0.21 0.11 -0.04 1.67 1.85 1x83B1 ARG 105 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1x83B1 ARG 105 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1x83B1 ALA 106 H -0.26 0.70 0.31 -0.55 8.40 8.60 1x83B1 ALA 106 HA -0.02 0.10 0.67 -0.75 4.34 4.34 1x83B1 ALA 106 HB3 0.02 0.02 -0.12 -0.04 1.41 1.28 1x83B1 THR 107 H 0.15 0.17 0.17 -0.55 8.28 8.22 1x83B1 THR 107 HA 0.01 0.25 0.83 -0.75 4.39 4.72 1x83B1 THR 107 HB 0.04 -0.01 0.09 -0.04 4.32 4.39 1x83B1 THR 107 HG23 -0.04 0.05 -0.11 -0.04 1.22 1.07 1x83B1 ASP 108 H -0.37 0.55 0.22 -0.55 8.40 8.25 1x83B1 ASP 108 HA -0.83 0.15 0.46 -0.75 4.63 3.65 1x83B1 ASP 108 HB2 -2.87 -0.05 0.16 -0.04 2.71 -0.08 1x83B1 ASP 108 HB3 -1.46 0.27 0.17 -0.04 2.70 1.64 1x83B1 PRO 109 HA -0.07 0.13 0.41 -0.51 4.44 4.40 1x83B1 PRO 109 HB2 -0.10 0.03 0.03 -0.04 2.28 2.21 1x83B1 PRO 109 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1x83B1 PRO 109 HG2 -0.01 0.11 0.07 -0.04 2.03 2.16 1x83B1 PRO 109 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1x83B1 PRO 109 HD2 -0.45 0.06 0.22 -0.04 3.68 3.47 1x83B1 PRO 109 HD3 -0.74 0.11 0.25 -0.04 3.65 3.23 1x83B1 SER 110 H -0.22 0.02 -0.22 -0.55 8.46 7.49 1x83B1 SER 110 HA -0.07 0.26 0.95 -0.75 4.49 4.88 1x83B1 SER 110 HB2 -0.06 0.02 0.14 -0.04 3.95 4.01 1x83B1 SER 110 HB3 -0.08 0.02 0.01 -0.04 3.93 3.83 1x83B1 GLY 111 H -0.16 0.37 -0.24 -0.55 8.43 7.85 1x83B1 GLY 111 HA2 -0.07 0.05 0.24 -0.51 4.01 3.71 1x83B1 GLY 111 HA3 -0.06 0.18 0.70 -0.51 4.01 4.31 1x83B1 ILE 112 H -0.20 -0.05 -0.13 -0.55 8.25 7.32 1x83B1 ILE 112 HA -0.07 0.14 0.36 -0.75 4.18 3.84 1x83B1 ILE 112 HB -0.23 -0.14 0.06 -0.04 1.89 1.54 1x83B1 ILE 112 HG12 -0.12 -0.07 -0.14 -0.04 1.49 1.12 1x83B1 ILE 112 HG13 -0.11 0.21 -0.05 -0.04 1.21 1.21 1x83B1 ILE 112 HG23 -0.04 -0.00 -0.35 -0.04 0.93 0.51 1x83B1 ILE 112 HD13 -0.09 0.03 -0.16 -0.04 0.88 0.62 1x83B1 VAL 113 H 0.01 0.70 0.30 -0.55 8.24 8.70 1x83B1 VAL 113 HA 0.06 0.27 1.16 -0.75 4.13 4.86 1x83B1 VAL 113 HB 0.03 -0.11 0.05 -0.04 2.12 2.05 1x83B1 VAL 113 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 1x83B1 VAL 113 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 1x83B1 GLU 114 H 0.31 0.56 0.34 -0.55 8.60 9.26 1x83B1 GLU 114 HA 0.35 0.20 0.91 -0.75 4.29 4.99 1x83B1 GLU 114 HB2 0.61 -0.03 0.04 -0.04 2.09 2.68 1x83B1 GLU 114 HB3 0.31 0.01 -0.10 -0.04 1.99 2.16 1x83B1 GLU 114 HG2 0.45 -0.00 -0.18 -0.04 2.34 2.57 1x83B1 GLU 114 HG3 0.24 -0.04 -0.11 -0.04 2.34 2.39 1x83B1 ASN 115 H 0.04 0.21 -0.11 -0.55 8.53 8.12 1x83B1 ASN 115 HA -0.13 0.13 0.83 -0.75 4.76 4.83 1x83B1 ASN 115 HB2 -0.01 0.02 -0.36 -0.04 2.88 2.49 1x83B1 ASN 115 HB3 -0.00 0.12 -0.30 -0.04 2.79 2.57 1x83B1 ASN 115 HD21 -0.03 -0.10 -0.07 -0.04 7.03 6.80 1x83B1 ASN 115 HD22 -0.01 0.41 -0.05 -0.04 7.74 8.05 1x83B1 GLU 116 H -0.13 0.74 0.29 -0.55 8.60 8.96 1x83B1 GLU 116 HA -0.31 0.30 1.18 -0.75 4.29 4.71 1x83B1 GLU 116 HB2 -0.05 -0.09 -0.11 -0.04 2.09 1.81 1x83B1 GLU 116 HB3 -0.14 0.09 -0.21 -0.04 1.99 1.70 1x83B1 GLU 116 HG2 -0.55 0.16 -0.30 -0.04 2.34 1.61 1x83B1 GLU 116 HG3 -0.10 -0.26 -0.39 -0.04 2.34 1.55 1x83B1 VAL 117 H -0.10 0.58 0.31 -0.55 8.24 8.48 1x83B1 VAL 117 HA -0.11 0.12 0.83 -0.75 4.13 4.21 1x83B1 VAL 117 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 1x83B1 VAL 117 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.90 1x83B1 VAL 117 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1x83B1 CYS 118 H -0.10 0.86 0.14 -0.55 8.50 8.85 1x83B1 CYS 118 HA 0.04 0.30 0.71 -0.75 4.58 4.88 1x83B1 CYS 118 HB2 -0.06 -0.07 -0.37 -0.04 2.97 2.43 1x83B1 CYS 118 HB3 0.20 -0.03 -0.11 -0.04 2.97 2.99 1x83B1 PRO 119 HA -0.04 0.07 0.55 -0.51 4.44 4.51 1x83B1 PRO 119 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.14 1x83B1 PRO 119 HB3 0.02 0.06 0.21 -0.04 2.02 2.27 1x83B1 PRO 119 HG2 0.35 -0.01 0.23 -0.04 2.03 2.55 1x83B1 PRO 119 HG3 0.19 -0.04 0.14 -0.04 2.03 2.28 1x83B1 PRO 119 HD2 0.11 0.47 0.30 -0.04 3.68 4.52 1x83B1 PRO 119 HD3 0.06 0.10 0.01 -0.04 3.65 3.78 1x83B1 VAL 120 H -0.20 0.24 0.21 -0.55 8.24 7.94 1x83B1 VAL 120 HA 0.10 0.29 1.01 -0.75 4.13 4.78 1x83B1 VAL 120 HB -0.01 -0.19 0.13 -0.04 2.12 2.02 1x83B1 VAL 120 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 1x83B1 VAL 120 HG23 -0.17 0.04 0.04 -0.04 0.95 0.83 1x83B1 PHE 121 H 0.36 0.74 0.49 -0.55 8.34 9.38 1x83B1 PHE 121 HA 0.07 0.24 1.18 -0.75 4.62 5.36 1x83B1 PHE 121 HB2 0.12 -0.04 -0.01 -0.04 3.15 3.17 1x83B1 PHE 121 HB3 0.05 0.01 -0.03 -0.04 3.06 3.05 1x83B1 PHE 121 HD2 0.11 0.11 -0.41 -0.04 7.28 7.05 1x83B1 PHE 121 HE2 0.07 0.05 -0.17 -0.04 7.38 7.28 1x83B1 PHE 121 HZ 0.03 -0.04 -0.12 -0.04 7.32 7.15 1x83B1 ALA 122 H 0.13 0.59 0.36 -0.55 8.40 8.93 1x83B1 ALA 122 HA 0.09 0.22 0.85 -0.75 4.34 4.75 1x83B1 ALA 122 HB3 -0.59 0.01 0.04 -0.04 1.41 0.84 1x83B1 ALA 123 H 0.02 0.58 0.37 -0.55 8.40 8.83 1x83B1 ALA 123 HA 0.20 0.14 0.52 -0.75 4.34 4.45 1x83B1 ALA 123 HB3 0.11 -0.01 -0.12 -0.04 1.41 1.36 1x83B1 ARG 124 H 0.27 0.12 0.17 -0.55 8.46 8.47 1x83B1 ARG 124 HA 0.33 0.33 1.09 -0.75 4.34 5.34 1x83B1 ARG 124 HB2 0.16 -0.11 0.05 -0.04 1.90 1.96 1x83B1 ARG 124 HB3 0.16 0.12 0.02 -0.04 1.80 2.06 1x83B1 ARG 124 HG2 0.49 -0.14 -0.13 -0.04 1.67 1.85 1x83B1 ARG 124 HG3 0.14 -0.00 -0.01 -0.04 1.67 1.76 1x83B1 ARG 124 HD2 0.14 -0.01 -0.09 -0.04 3.22 3.21 1x83B1 ARG 124 HD3 0.35 0.05 -0.05 -0.04 3.22 3.52 1x83B1 THR 125 H 0.22 0.54 0.29 -0.55 8.28 8.79 1x83B1 THR 125 HA 0.13 0.26 0.93 -0.75 4.39 4.95 1x83B1 THR 125 HB 0.16 0.06 0.07 -0.04 4.32 4.57 1x83B1 THR 125 HG23 0.28 -0.00 -0.13 -0.04 1.22 1.33 1x83B1 THR 126 H 0.07 0.65 0.18 -0.55 8.28 8.63 1x83B1 THR 126 HA 0.04 0.18 0.90 -0.75 4.39 4.76 1x83B1 THR 126 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1x83B1 THR 126 HG23 0.05 0.02 -0.34 -0.04 1.22 0.91 1x83B1 SER 127 H 0.06 0.19 0.13 -0.55 8.46 8.29 1x83B1 SER 127 HA 0.03 0.15 0.70 -0.75 4.49 4.61 1x83B1 SER 127 HB2 0.03 0.01 0.20 -0.04 3.95 4.15 1x83B1 SER 127 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.83 1x83B1 ALA 128 H 0.03 0.09 0.12 -0.55 8.40 8.09 1x83B1 ALA 128 HA 0.07 0.03 0.57 -0.75 4.34 4.25 1x83B1 ALA 128 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1x83B1 LEU 129 H 0.10 0.04 0.13 -0.55 8.37 8.10 1x83B1 LEU 129 HA 0.01 0.23 0.62 -0.75 4.35 4.45 1x83B1 LEU 129 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.54 1x83B1 LEU 129 HB3 -0.17 0.09 0.01 -0.04 1.64 1.53 1x83B1 LEU 129 HG 0.28 -0.08 0.02 -0.04 1.64 1.81 1x83B1 LEU 129 HD13 -0.47 -0.00 -0.06 -0.04 0.93 0.36 1x83B1 LEU 129 HD23 0.09 0.02 -0.15 -0.04 0.89 0.81 1x83B1 GLN 130 H -0.03 0.61 0.14 -0.55 8.47 8.64 1x83B1 GLN 130 HA -0.01 0.06 0.47 -0.75 4.36 4.12 1x83B1 GLN 130 HB2 -0.02 0.01 0.15 -0.04 2.15 2.24 1x83B1 GLN 130 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 1x83B1 GLN 130 HG2 0.01 0.02 -0.34 -0.04 2.40 2.05 1x83B1 GLN 130 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.31 1x83B1 GLN 130 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 1x83B1 GLN 130 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 1x83B1 ILE 131 H -0.07 0.05 -0.12 -0.55 8.25 7.56 1x83B1 ILE 131 HA -0.13 0.11 0.38 -0.75 4.18 3.78 1x83B1 ILE 131 HB -0.02 -0.05 0.03 -0.04 1.89 1.80 1x83B1 ILE 131 HG12 -0.26 -0.06 -0.02 -0.04 1.49 1.10 1x83B1 ILE 131 HG13 -0.12 -0.02 -0.08 -0.04 1.21 0.96 1x83B1 ILE 131 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.57 1x83B1 ILE 131 HD13 -0.44 0.02 -0.03 -0.04 0.88 0.38 1x83B1 ASN 132 H -0.14 0.63 0.30 -0.55 8.53 8.78 1x83B1 ASN 132 HA -0.12 0.10 0.93 -0.75 4.76 4.92 1x83B1 ASN 132 HB2 -0.27 0.26 0.16 -0.04 2.88 2.99 1x83B1 ASN 132 HB3 -0.28 -0.04 0.40 -0.04 2.79 2.83 1x83B1 ASN 132 HD21 -0.52 -0.10 0.02 -0.04 7.03 6.39 1x83B1 ASN 132 HD22 -1.02 0.49 0.13 -0.04 7.74 7.30 1x83B1 ASP 133 H -0.06 0.24 0.13 -0.55 8.40 8.16 1x83B1 ASP 133 HA -0.05 0.36 0.34 -0.75 4.63 4.52 1x83B1 ASP 133 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 1x83B1 ASP 133 HB3 -0.03 -0.00 0.07 -0.04 2.70 2.70 1x83B1 ASP 134 H -0.07 0.09 -0.29 -0.55 8.40 7.57 1x83B1 ASP 134 HA -0.02 0.08 0.51 -0.75 4.63 4.44 1x83B1 ASP 134 HB2 -0.05 0.04 -0.03 -0.04 2.71 2.62 1x83B1 ASP 134 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1x83B1 GLU 135 H -0.09 0.46 -0.20 -0.55 8.60 8.22 1x83B1 GLU 135 HA -0.01 0.14 0.97 -0.75 4.29 4.64 1x83B1 GLU 135 HB2 -0.14 0.17 0.19 -0.04 2.09 2.27 1x83B1 GLU 135 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.93 1x83B1 GLU 135 HG2 -0.09 -0.13 -0.29 -0.04 2.34 1.79 1x83B1 GLU 135 HG3 -0.19 0.03 -0.06 -0.04 2.34 2.07 1x83B1 VAL 136 H -0.08 0.47 0.23 -0.55 8.24 8.30 1x83B1 VAL 136 HA -0.11 0.23 1.06 -0.75 4.13 4.56 1x83B1 VAL 136 HB -0.10 -0.00 0.12 -0.04 2.12 2.10 1x83B1 VAL 136 HG13 -0.09 -0.04 -0.11 -0.04 0.97 0.69 1x83B1 VAL 136 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 1x83B1 MET 137 H -0.17 0.64 0.13 -0.55 8.47 8.52 1x83B1 MET 137 HA -0.06 0.17 0.78 -0.75 4.52 4.65 1x83B1 MET 137 HB2 -0.08 -0.02 0.11 -0.04 2.15 2.12 1x83B1 MET 137 HB3 -0.09 -0.14 0.00 -0.04 2.03 1.76 1x83B1 MET 137 HG2 -0.26 0.18 -0.29 -0.04 2.63 2.22 1x83B1 MET 137 HG3 -0.24 -0.02 -0.28 -0.04 2.56 1.98 1x83B1 MET 137 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 1x83B1 ASP 138 H -0.18 0.29 0.12 -0.55 8.40 8.08 1x83B1 ASP 138 HA 0.01 0.08 0.45 -0.75 4.63 4.41 1x83B1 ASP 138 HB2 -0.12 0.16 -0.35 -0.04 2.71 2.35 1x83B1 ASP 138 HB3 -0.45 -0.06 -0.12 -0.04 2.70 2.03 1x83B1 TYR 139 H -0.03 0.32 0.22 -0.55 8.29 8.26 1x83B1 TYR 139 HA 0.22 0.17 0.61 -0.75 4.56 4.80 1x83B1 TYR 139 HB2 -0.18 0.17 0.19 -0.04 3.06 3.20 1x83B1 TYR 139 HB3 -0.11 0.02 -0.17 -0.04 2.98 2.68 1x83B1 TYR 139 HD2 -0.26 -0.02 -0.25 -0.04 7.15 6.58 1x83B1 TYR 139 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 1x83B1 GLN 140 H 0.10 0.70 0.33 -0.55 8.47 9.06 1x83B1 GLN 140 HA -0.14 0.05 0.60 -0.75 4.36 4.11 1x83B1 GLN 140 HB2 -0.09 0.03 -0.33 -0.04 2.15 1.72 1x83B1 GLN 140 HB3 -0.11 -0.04 -0.12 -0.04 2.02 1.71 1x83B1 GLN 140 HG2 -0.09 -0.03 -0.06 -0.04 2.40 2.18 1x83B1 GLN 140 HG3 -0.00 0.04 0.09 -0.04 2.39 2.48 1x83B1 GLN 140 HE21 -0.05 -0.01 0.05 -0.04 6.97 6.92 1x83B1 GLN 140 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.69 1x83B1 TRP 141 H 0.19 0.16 0.15 -0.55 7.97 7.93 1x83B1 TRP 141 HA 0.06 0.27 0.76 -0.75 4.62 4.96 1x83B1 TRP 141 HB2 0.06 -0.01 0.15 -0.04 3.23 3.39 1x83B1 TRP 141 HB3 0.06 -0.02 -0.03 -0.04 3.23 3.19 1x83B1 TRP 141 HD1 0.19 0.01 -0.00 -0.04 7.22 7.38 1x83B1 TRP 141 HE1 0.14 0.00 -0.04 -0.04 10.20 10.27 1x83B1 TRP 141 HE3 0.04 0.02 -0.51 -0.04 7.59 7.09 1x83B1 TRP 141 HZ2 -0.00 0.03 -0.07 -0.04 7.44 7.35 1x83B1 TRP 141 HZ3 0.02 0.09 -0.11 -0.04 7.13 7.08 1x83B1 TRP 141 HH2 0.02 0.01 -0.20 -0.04 7.19 6.99 1x83B1 CYS 142 H 0.21 0.66 0.28 -0.55 8.50 9.10 1x83B1 CYS 142 HA 0.09 0.20 0.96 -0.75 4.58 5.08 1x83B1 CYS 142 HB2 0.03 -0.00 -0.16 -0.04 2.97 2.79 1x83B1 CYS 142 HB3 0.01 -0.03 0.03 -0.04 2.97 2.94 1x83B1 ASP 143 H 0.06 0.17 0.15 -0.55 8.40 8.23 1x83B1 ASP 143 HA 0.11 0.20 0.78 -0.75 4.63 4.96 1x83B1 ASP 143 HB2 0.04 -0.04 0.19 -0.04 2.71 2.86 1x83B1 ASP 143 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1x83B1 LEU 144 H 0.14 0.35 0.20 -0.55 8.37 8.52 1x83B1 LEU 144 HA 0.08 0.06 0.36 -0.75 4.35 4.10 1x83B1 LEU 144 HB2 0.29 0.14 0.11 -0.04 1.64 2.15 1x83B1 LEU 144 HB3 0.09 -0.01 0.08 -0.04 1.64 1.77 1x83B1 LEU 144 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 1x83B1 LEU 144 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 1x83B1 LEU 144 HD23 0.07 0.06 -0.24 -0.04 0.89 0.75 1x83B1 ALA 145 H -0.00 0.11 -0.24 -0.55 8.40 7.72 1x83B1 ALA 145 HA -0.22 0.11 0.32 -0.75 4.34 3.79 1x83B1 ALA 145 HB3 -0.06 0.02 0.03 -0.04 1.41 1.35 1x83B1 ASP 146 H -0.02 0.09 -0.22 -0.55 8.40 7.70 1x83B1 ASP 146 HA 0.07 0.06 0.42 -0.75 4.63 4.43 1x83B1 ASP 146 HB2 0.00 0.12 0.15 -0.04 2.71 2.94 1x83B1 ASP 146 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 1x83B1 VAL 147 H -0.04 0.39 -0.24 -0.55 8.24 7.80 1x83B1 VAL 147 HA -0.11 0.02 0.31 -0.75 4.13 3.59 1x83B1 VAL 147 HB -0.02 0.13 0.12 -0.04 2.12 2.31 1x83B1 VAL 147 HG13 -0.10 -0.00 -0.17 -0.04 0.97 0.66 1x83B1 VAL 147 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.80 1x83B1 LEU 148 H -0.13 0.73 -0.05 -0.55 8.37 8.37 1x83B1 LEU 148 HA -0.15 0.01 0.33 -0.75 4.35 3.79 1x83B1 LEU 148 HB2 -0.27 0.06 0.13 -0.04 1.64 1.51 1x83B1 LEU 148 HB3 -0.16 -0.01 -0.01 -0.04 1.64 1.42 1x83B1 LEU 148 HG -0.09 0.15 -0.03 -0.04 1.64 1.63 1x83B1 LEU 148 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1x83B1 LEU 148 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1x83B1 HIS 149 H -0.25 0.57 -0.21 -0.55 8.41 7.97 1x83B1 HIS 149 HA -0.05 0.02 0.46 -0.75 4.63 4.31 1x83B1 HIS 149 HB2 -0.03 0.13 0.16 -0.04 3.26 3.48 1x83B1 HIS 149 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 1x83B1 HIS 149 HD2 -0.03 0.00 -0.05 -0.04 6.97 6.85 1x83B1 HIS 149 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.56 1x83B1 GLY 150 H -0.03 0.50 -0.18 -0.55 8.43 8.17 1x83B1 GLY 150 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 1x83B1 GLY 150 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 1x83B1 ILE 151 H -0.27 0.60 -0.12 -0.55 8.25 7.90 1x83B1 ILE 151 HA -0.31 0.01 0.27 -0.75 4.18 3.40 1x83B1 ILE 151 HB -0.25 0.12 0.06 -0.04 1.89 1.78 1x83B1 ILE 151 HG12 -0.88 -0.04 -0.12 -0.04 1.49 0.42 1x83B1 ILE 151 HG13 -1.01 0.04 -0.09 -0.04 1.21 0.11 1x83B1 ILE 151 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.56 1x83B1 ILE 151 HD13 -0.20 -0.02 -0.20 -0.04 0.88 0.42 1x83B1 ASP 152 H -0.06 0.36 -0.41 -0.55 8.40 7.75 1x83B1 ASP 152 HA -0.02 0.02 0.43 -0.75 4.63 4.31 1x83B1 ASP 152 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 1x83B1 ASP 152 HB3 0.03 0.09 0.14 -0.04 2.70 2.92 1x83B1 ALA 153 H -0.01 0.42 -0.12 -0.55 8.40 8.14 1x83B1 ALA 153 HA 0.01 0.02 0.46 -0.75 4.34 4.08 1x83B1 ALA 153 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.42 1x83B1 THR 154 H -0.11 0.74 -0.03 -0.55 8.28 8.32 1x83B1 THR 154 HA -0.52 0.19 0.92 -0.75 4.39 4.23 1x83B1 THR 154 HB -2.02 -0.09 0.12 -0.04 4.32 2.30 1x83B1 THR 154 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89 1x83B1 PRO 155 HA 0.08 0.03 0.30 -0.51 4.44 4.34 1x83B1 PRO 155 HB2 0.07 -0.06 -0.04 -0.04 2.28 2.20 1x83B1 PRO 155 HB3 0.00 0.17 0.13 -0.04 2.02 2.27 1x83B1 PRO 155 HG2 0.14 -0.07 0.01 -0.04 2.03 2.06 1x83B1 PRO 155 HG3 0.06 0.06 0.02 -0.04 2.03 2.13 1x83B1 PRO 155 HD2 -0.05 0.10 -0.05 -0.04 3.68 3.64 1x83B1 PRO 155 HD3 -0.05 0.30 -0.49 -0.04 3.65 3.37 1x83B1 TRP 156 H -0.76 0.11 -0.40 -0.55 7.97 6.36 1x83B1 TRP 156 HA 0.07 0.12 0.49 -0.75 4.62 4.55 1x83B1 TRP 156 HB2 0.03 0.01 0.05 -0.04 3.23 3.28 1x83B1 TRP 156 HB3 0.05 -0.01 0.06 -0.04 3.23 3.30 1x83B1 TRP 156 HD1 0.04 0.01 -0.01 -0.04 7.22 7.23 1x83B1 TRP 156 HE1 0.03 0.08 0.05 -0.04 10.20 10.32 1x83B1 TRP 156 HE3 -0.02 0.02 -0.36 -0.04 7.59 7.19 1x83B1 TRP 156 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1x83B1 TRP 156 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 1x83B1 TRP 156 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.09 1x83B1 ALA 157 H -0.62 0.55 -0.31 -0.55 8.40 7.47 1x83B1 ALA 157 HA -0.04 0.09 0.60 -0.75 4.34 4.24 1x83B1 ALA 157 HB3 -0.87 -0.00 0.07 -0.04 1.41 0.57 1x83B1 PHE 158 H -0.00 0.35 -0.45 -0.55 8.34 7.69 1x83B1 PHE 158 HA -0.05 0.21 0.93 -0.75 4.62 4.96 1x83B1 PHE 158 HB2 -0.17 0.08 -0.06 -0.04 3.15 2.96 1x83B1 PHE 158 HB3 -0.20 -0.10 0.03 -0.04 3.06 2.75 1x83B1 PHE 158 HD2 -0.15 0.03 -0.18 -0.04 7.28 6.93 1x83B1 PHE 158 HE2 -0.26 0.07 -0.34 -0.04 7.38 6.81 1x83B1 PHE 158 HZ -0.22 -0.07 -0.18 -0.04 7.32 6.81 1x83B1 SER 159 H -0.28 0.50 0.30 -0.55 8.46 8.43 1x83B1 SER 159 HA -0.56 0.17 0.48 -0.75 4.49 3.83 1x83B1 SER 159 HB2 -3.00 -0.01 0.08 -0.04 3.95 0.99 1x83B1 SER 159 HB3 -1.18 0.15 0.05 -0.04 3.93 2.91 1x83B1 PRO 160 HA -0.04 0.15 0.43 -0.51 4.44 4.48 1x83B1 PRO 160 HB2 0.30 0.01 -0.02 -0.04 2.28 2.54 1x83B1 PRO 160 HB3 0.17 0.10 0.11 -0.04 2.02 2.36 1x83B1 PRO 160 HG2 0.16 -0.04 0.02 -0.04 2.03 2.13 1x83B1 PRO 160 HG3 0.36 0.11 0.05 -0.04 2.03 2.51 1x83B1 PRO 160 HD2 -1.03 0.03 0.21 -0.04 3.68 2.85 1x83B1 PRO 160 HD3 -0.07 0.28 0.22 -0.04 3.65 4.04 1x83B1 TRP 161 H -0.66 0.13 -0.26 -0.55 7.97 6.63 1x83B1 TRP 161 HA -0.16 0.13 0.41 -0.75 4.62 4.25 1x83B1 TRP 161 HB2 -0.38 0.03 -0.05 -0.04 3.23 2.80 1x83B1 TRP 161 HB3 -1.46 0.04 -0.04 -0.04 3.23 1.73 1x83B1 TRP 161 HD1 -0.28 -0.01 -0.30 -0.04 7.22 6.59 1x83B1 TRP 161 HE1 -0.32 0.02 -0.10 -0.04 10.20 9.75 1x83B1 TRP 161 HE3 -1.13 -0.01 -0.06 -0.04 7.59 6.35 1x83B1 TRP 161 HZ2 -0.24 0.06 -0.06 -0.04 7.44 7.16 1x83B1 TRP 161 HZ3 -2.27 0.02 -0.08 -0.04 7.13 4.75 1x83B1 TRP 161 HH2 -0.20 0.11 -0.08 -0.04 7.19 6.98 1x83B1 MET 162 H -1.10 0.13 -0.30 -0.55 8.47 6.64 1x83B1 MET 162 HA -0.03 0.04 0.40 -0.75 4.52 4.17 1x83B1 MET 162 HB2 -0.59 -0.21 0.15 -0.04 2.15 1.46 1x83B1 MET 162 HB3 -0.45 0.22 0.11 -0.04 2.03 1.87 1x83B1 MET 162 HG2 -0.09 0.06 -0.38 -0.04 2.63 2.19 1x83B1 MET 162 HG3 -0.43 -0.05 -0.05 -0.04 2.56 1.99 1x83B1 MET 162 HE3 -0.24 0.01 -0.25 -0.04 2.10 1.58 1x83B1 VAL 163 H -0.18 0.43 -0.26 -0.55 8.24 7.68 1x83B1 VAL 163 HA -0.06 0.04 0.45 -0.75 4.13 3.80 1x83B1 VAL 163 HB -0.01 0.08 0.09 -0.04 2.12 2.24 1x83B1 VAL 163 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 1x83B1 VAL 163 HG23 -0.05 0.06 -0.01 -0.04 0.95 0.91 1x83B1 MET 164 H 0.04 0.52 -0.15 -0.55 8.47 8.34 1x83B1 MET 164 HA 0.10 0.05 0.31 -0.75 4.52 4.23 1x83B1 MET 164 HB2 0.28 0.02 0.10 -0.04 2.15 2.50 1x83B1 MET 164 HB3 0.34 -0.05 0.02 -0.04 2.03 2.31 1x83B1 MET 164 HG2 0.22 -0.03 0.01 -0.04 2.63 2.79 1x83B1 MET 164 HG3 0.18 0.09 0.06 -0.04 2.56 2.84 1x83B1 MET 164 HE3 0.25 0.00 -0.00 -0.04 2.10 2.31 1x83B1 GLN 165 H -0.03 0.58 -0.23 -0.55 8.47 8.25 1x83B1 GLN 165 HA -0.01 0.02 0.53 -0.75 4.36 4.14 1x83B1 GLN 165 HB2 0.31 0.05 0.07 -0.04 2.15 2.54 1x83B1 GLN 165 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.89 1x83B1 GLN 165 HG2 -0.99 -0.05 -0.02 -0.04 2.40 1.30 1x83B1 GLN 165 HG3 -0.62 0.14 0.04 -0.04 2.39 1.90 1x83B1 GLN 165 HE21 0.02 -0.05 -0.14 -0.04 6.97 6.76 1x83B1 GLN 165 HE22 -0.41 0.01 -0.12 -0.04 7.69 7.13 1x83B1 ALA 166 H 0.05 0.55 -0.18 -0.55 8.40 8.27 1x83B1 ALA 166 HA -0.36 -0.01 0.37 -0.75 4.34 3.58 1x83B1 ALA 166 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1x83B1 THR 167 H -0.04 0.34 -0.55 -0.55 8.28 7.48 1x83B1 THR 167 HA -0.07 0.16 0.75 -0.75 4.39 4.47 1x83B1 THR 167 HB -0.01 -0.09 0.09 -0.04 4.32 4.26 1x83B1 THR 167 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.08 1x83B1 ASN 168 H -0.11 0.34 -0.34 -0.55 8.53 7.89 1x83B1 ASN 168 HA -0.12 0.04 0.66 -0.75 4.76 4.57 1x83B1 ASN 168 HB2 -0.18 0.11 0.14 -0.04 2.88 2.91 1x83B1 ASN 168 HB3 -0.38 0.15 0.22 -0.04 2.79 2.74 1x83B1 ASN 168 HD21 -0.44 -0.03 0.04 -0.04 7.03 6.57 1x83B1 ASN 168 HD22 -0.25 0.10 0.06 -0.04 7.74 7.61 1x83B1 ARG 169 H -0.13 0.16 0.20 -0.55 8.46 8.14 1x83B1 ARG 169 HA -0.11 0.13 0.22 -0.75 4.34 3.83 1x83B1 ARG 169 HB2 -0.07 0.06 0.17 -0.04 1.90 2.02 1x83B1 ARG 169 HB3 -0.09 -0.05 0.10 -0.04 1.80 1.72 1x83B1 ARG 169 HG2 -0.07 -0.03 -0.08 -0.04 1.67 1.45 1x83B1 ARG 169 HG3 -0.06 0.04 0.04 -0.04 1.67 1.65 1x83B1 ARG 169 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 1x83B1 ARG 169 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.10 1x83B1 GLU 170 H -0.19 0.08 -0.08 -0.55 8.60 7.86 1x83B1 GLU 170 HA -0.11 0.07 0.40 -0.75 4.29 3.90 1x83B1 GLU 170 HB2 -0.20 0.02 0.11 -0.04 2.09 1.98 1x83B1 GLU 170 HB3 -0.10 0.06 0.07 -0.04 1.99 1.98 1x83B1 GLU 170 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 1x83B1 GLU 170 HG3 -0.09 -0.00 0.01 -0.04 2.34 2.22 1x83B1 ALA 171 H -0.33 0.03 -0.20 -0.55 8.40 7.36 1x83B1 ALA 171 HA -0.18 0.11 0.40 -0.75 4.34 3.91 1x83B1 ALA 171 HB3 -0.28 0.04 0.05 -0.04 1.41 1.18 1x83B1 ARG 172 H -0.21 0.64 -0.22 -0.55 8.46 8.11 1x83B1 ARG 172 HA -0.26 -0.04 0.33 -0.75 4.34 3.63 1x83B1 ARG 172 HB2 -0.17 0.25 0.01 -0.04 1.90 1.94 1x83B1 ARG 172 HB3 -0.13 0.02 0.01 -0.04 1.80 1.66 1x83B1 ARG 172 HG2 -0.12 -0.12 -0.07 -0.04 1.67 1.32 1x83B1 ARG 172 HG3 -0.18 -0.04 0.05 -0.04 1.67 1.47 1x83B1 ARG 172 HD2 -0.10 -0.02 -0.05 -0.04 3.22 3.01 1x83B1 ARG 172 HD3 -0.09 -0.11 -0.04 -0.04 3.22 2.93 1x83B1 LYS 173 H -0.12 0.50 -0.16 -0.55 8.42 8.09 1x83B1 LYS 173 HA -0.07 -0.01 0.43 -0.75 4.32 3.92 1x83B1 LYS 173 HB2 -0.07 0.11 0.11 -0.04 1.87 1.98 1x83B1 LYS 173 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.69 1x83B1 LYS 173 HG2 -0.06 -0.07 0.04 -0.04 1.46 1.33 1x83B1 LYS 173 HG3 -0.08 0.28 0.14 -0.04 1.46 1.76 1x83B1 LYS 173 HD2 -0.07 0.01 0.05 -0.04 1.69 1.65 1x83B1 LYS 173 HD3 -0.05 -0.05 -0.00 -0.04 1.68 1.54 1x83B1 LYS 173 HE2 -0.06 -0.03 -0.09 -0.04 2.99 2.77 1x83B1 LYS 173 HE3 -0.09 0.22 -0.62 -0.04 2.99 2.46 1x83B1 ARG 174 H -0.10 0.47 -0.25 -0.55 8.46 8.03 1x83B1 ARG 174 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1x83B1 ARG 174 HB2 -0.09 0.21 0.21 -0.04 1.90 2.19 1x83B1 ARG 174 HB3 0.02 -0.07 -0.06 -0.04 1.80 1.65 1x83B1 ARG 174 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1x83B1 ARG 174 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 1x83B1 ARG 174 HD2 -0.08 0.46 0.15 -0.04 3.22 3.71 1x83B1 ARG 174 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.13 1x83B1 LEU 175 H -0.15 0.54 -0.05 -0.55 8.37 8.16 1x83B1 LEU 175 HA -0.06 0.01 0.33 -0.75 4.35 3.87 1x83B1 LEU 175 HB2 -0.16 0.11 0.09 -0.04 1.64 1.65 1x83B1 LEU 175 HB3 0.11 -0.08 0.00 -0.04 1.64 1.63 1x83B1 LEU 175 HG -0.41 0.24 -0.01 -0.04 1.64 1.41 1x83B1 LEU 175 HD13 -1.07 -0.01 -0.11 -0.04 0.93 -0.31 1x83B1 LEU 175 HD23 -0.46 -0.03 -0.05 -0.04 0.89 0.31 1x83B1 SER 176 H -0.07 0.55 -0.33 -0.55 8.46 8.06 1x83B1 SER 176 HA -0.03 -0.06 0.34 -0.75 4.49 3.99 1x83B1 SER 176 HB2 -0.06 0.19 0.14 -0.04 3.95 4.18 1x83B1 SER 176 HB3 -0.04 -0.09 0.03 -0.04 3.93 3.79 1x83B1 ALA 177 H -0.04 0.41 -0.30 -0.55 8.40 7.92 1x83B1 ALA 177 HA -0.11 -0.02 0.40 -0.75 4.34 3.86 1x83B1 ALA 177 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 1x83B1 PHE 178 H -0.07 0.41 -0.40 -0.55 8.34 7.72 1x83B1 PHE 178 HA -0.27 0.06 0.40 -0.75 4.62 4.06 1x83B1 PHE 178 HB2 -1.41 0.12 0.08 -0.04 3.15 1.90 1x83B1 PHE 178 HB3 -1.43 -0.05 0.04 -0.04 3.06 1.57 1x83B1 PHE 178 HD2 -0.14 0.18 -0.09 -0.04 7.28 7.20 1x83B1 PHE 178 HE2 0.01 -0.08 -0.13 -0.04 7.38 7.14 1x83B1 PHE 178 HZ 0.03 0.01 -0.09 -0.04 7.32 7.23 1x83B1 THR 179 H -0.13 0.45 -0.47 -0.55 8.28 7.58 1x83B1 THR 179 HA 0.10 0.22 0.68 -0.75 4.39 4.63 1x83B1 THR 179 HB 0.07 -0.13 0.19 -0.04 4.32 4.41 1x83B1 THR 179 HG23 0.11 -0.00 0.08 -0.04 1.22 1.37 1x83B1 GLN 180 H -0.10 0.28 -0.26 -0.55 8.47 7.84 1x83B1 GLN 180 HA -0.03 -0.08 0.45 -0.75 4.36 3.95 1x83B1 GLN 180 HB2 -0.08 -0.04 0.11 -0.04 2.15 2.11 1x83B1 GLN 180 HB3 -0.11 0.07 0.07 -0.04 2.02 2.00 1x83B1 GLN 180 HG2 -0.05 0.26 -0.21 -0.04 2.40 2.36 1x83B1 GLN 180 HG3 -0.05 -0.11 0.05 -0.04 2.39 2.24 1x83B1 GLN 180 HE21 -0.05 -0.07 -0.00 -0.04 6.97 6.80 1x83B1 GLN 180 HE22 -0.04 0.04 0.02 -0.04 7.69 7.66 1x83B1 LEU 181 H -0.02 -0.02 0.18 -0.55 8.37 7.97 1x83B1 LEU 181 HA -0.01 0.23 0.48 -0.75 4.35 4.29 1x83B1 LEU 181 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1x83B1 LEU 181 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 1x83B1 LEU 181 HG -0.02 0.09 -0.04 -0.04 1.64 1.63 1x83B1 LEU 181 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1x83B1 LEU 181 HD23 -0.02 -0.04 -0.21 -0.04 0.89 0.59 1x83B1 LYS 182 H -0.01 0.66 0.23 -0.55 8.42 8.74 1x83B1 LYS 182 HA -0.03 0.05 0.78 -0.75 4.32 4.37 1x83B1 LYS 182 HB2 -0.05 0.14 -0.22 -0.04 1.87 1.71 1x83B1 LYS 182 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.69 1x83B1 LYS 182 HG2 -0.04 0.15 -0.03 -0.04 1.46 1.50 1x83B1 LYS 182 HG3 -0.04 -0.00 0.07 -0.04 1.46 1.44 1x83B1 LYS 182 HD2 -0.09 0.02 -0.11 -0.04 1.69 1.46 1x83B1 LYS 182 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.45 1x83B1 LYS 182 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.87 1x83B1 LYS 182 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.79 1x83B1 LEU 183 H -0.02 0.24 0.01 -0.55 8.37 8.06 1x83B1 LEU 183 HA -0.01 0.11 0.23 -0.75 4.35 3.92 1x83B1 LEU 183 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1x83B1 LEU 183 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1x83B1 LEU 183 HG -0.02 0.00 -0.03 -0.04 1.64 1.55 1x83B1 LEU 183 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1x83B1 LEU 183 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77