============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 1 0.900 -10.028 22.649 -7.511 -99.200 -91.000 HIS 2 0.900 -9.176 27.282 -0.926 -99.200 -91.000 HIS 3 0.900 -5.618 34.776 -6.208 -99.200 -91.000 HIS 11 0.900 16.165 34.230 6.132 -99.200 -91.000 PHE 22 1.000 5.503 34.108 -6.256 -99.200 -91.000 TRP 27 1.040 -0.215 32.330 -8.486 -99.200 -91.000 TRP6 27 1.020 1.515 30.734 -8.326 -99.200 -91.000 PHE 29 1.000 4.521 39.456 -4.444 -99.200 -91.000 TYR 31 0.840 9.234 40.178 -0.693 -99.200 -91.000 TYR 47 0.840 0.572 33.874 3.904 -99.200 -91.000 TYR 56 0.840 23.993 38.067 6.848 -99.200 -91.000 TYR 59 0.840 23.386 23.723 13.739 -99.200 -91.000 TYR 64 0.840 22.561 36.514 12.528 -99.200 -91.000 PHE 66 1.000 16.842 37.220 11.832 -99.200 -91.000 TYR 69 0.840 7.445 34.410 13.950 -99.200 -91.000 PHE 71 1.000 15.741 27.057 12.716 -99.200 -91.000 PHE 84 1.000 9.835 25.740 3.784 -99.200 -91.000 TYR 101 0.840 27.907 18.969 7.064 -99.200 -91.000 TRP 111 1.040 25.986 32.078 -13.323 -99.200 -91.000 TRP6 111 1.020 23.696 31.574 -13.426 -99.200 -91.000 TYR 112 0.840 30.161 26.760 -8.610 -99.200 -91.000 PHE 113 1.000 27.163 22.085 -16.281 -99.200 -91.000 PHE 122 1.000 6.170 18.788 -5.392 -99.200 -91.000 PHE 123 1.000 12.555 20.168 -7.933 -99.200 -91.000 PHE 126 1.000 13.492 22.210 -12.213 -99.200 -91.000 PHE 133 1.000 24.426 33.558 -8.419 -99.200 -91.000 TRP 135 1.040 27.288 34.626 -2.506 -99.200 -91.000 TRP6 135 1.020 27.479 36.442 -4.002 -99.200 -91.000 HIS 136 0.900 26.545 26.066 -1.189 -99.200 -91.000 PHE 140 1.000 21.145 20.476 2.469 -99.200 -91.000 PHE 150 1.000 17.519 19.441 -8.772 -99.200 -91.000 TYR 155 0.840 29.862 21.664 -1.054 -99.200 -91.000 PHE 160 1.000 15.988 18.881 1.952 -99.200 -91.000 TYR 162 0.840 9.340 15.014 5.669 -99.200 -91.000 PHE 170 1.000 19.532 23.951 -7.351 -99.200 -91.000 HIS 171 0.900 20.198 31.651 -4.576 -99.200 -91.000 TRP 181 1.040 21.293 38.660 -5.550 -99.200 -91.000 TRP6 181 1.020 21.874 36.680 -4.424 -99.200 -91.000 TYR 185 0.840 25.325 40.537 -1.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o1yA1 HIS -2 HA -0.08 0.02 0.18 -0.75 4.63 4.00 1o1yA1 HIS -2 HB2 -0.07 -0.07 0.14 -0.04 3.26 3.22 1o1yA1 HIS -2 HB3 -0.04 0.01 0.09 -0.04 3.20 3.21 1o1yA1 HIS -2 HD2 -0.06 -0.06 0.03 -0.04 6.97 6.84 1o1yA1 HIS -2 HE1 -0.01 0.06 0.04 -0.04 7.75 7.79 1o1yA1 HIS -1 H -0.11 0.11 0.09 -0.55 8.41 7.95 1o1yA1 HIS -1 HA 0.03 -0.04 0.33 -0.75 4.63 4.19 1o1yA1 HIS -1 HB2 -0.06 0.07 0.00 -0.04 3.26 3.24 1o1yA1 HIS -1 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.21 1o1yA1 HIS -1 HD2 -0.02 -0.06 0.02 -0.04 6.97 6.87 1o1yA1 HIS -1 HE1 -0.06 -0.01 0.03 -0.04 7.75 7.67 1o1yA1 HIS 0 H 0.18 0.01 0.17 -0.55 8.41 8.23 1o1yA1 HIS 0 HA 0.01 0.09 0.64 -0.75 4.63 4.61 1o1yA1 HIS 0 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 1o1yA1 HIS 0 HB3 0.01 -0.05 0.09 -0.04 3.20 3.20 1o1yA1 HIS 0 HD2 0.08 -0.04 0.08 -0.04 6.97 7.04 1o1yA1 HIS 0 HE1 0.09 -0.18 0.18 -0.04 7.75 7.81 1o1yA1 VAL 1 H -0.84 0.12 0.18 -0.55 8.24 7.15 1o1yA1 VAL 1 HA -0.41 0.13 0.36 -0.75 4.13 3.46 1o1yA1 VAL 1 HB -1.80 -0.06 0.16 -0.04 2.12 0.39 1o1yA1 VAL 1 HG13 -1.46 -0.01 -0.21 -0.04 0.97 -0.75 1o1yA1 VAL 1 HG23 -0.77 0.04 0.01 -0.04 0.95 0.18 1o1yA1 ARG 2 H -0.20 0.24 0.31 -0.55 8.46 8.25 1o1yA1 ARG 2 HA -0.03 0.27 0.73 -0.75 4.34 4.56 1o1yA1 ARG 2 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1o1yA1 ARG 2 HB3 -0.12 0.18 0.17 -0.04 1.80 1.99 1o1yA1 ARG 2 HG2 0.21 0.01 -0.36 -0.04 1.67 1.49 1o1yA1 ARG 2 HG3 0.06 -0.10 -0.20 -0.04 1.67 1.39 1o1yA1 ARG 2 HD2 -0.44 0.10 -0.18 -0.04 3.22 2.66 1o1yA1 ARG 2 HD3 -0.10 -0.09 -0.19 -0.04 3.22 2.80 1o1yA1 VAL 3 H 0.02 0.63 0.23 -0.55 8.24 8.57 1o1yA1 VAL 3 HA -0.09 0.28 0.96 -0.75 4.13 4.53 1o1yA1 VAL 3 HB -0.18 -0.08 0.09 -0.04 2.12 1.90 1o1yA1 VAL 3 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.60 1o1yA1 VAL 3 HG23 -0.76 0.03 -0.17 -0.04 0.95 0.01 1o1yA1 LEU 4 H -0.20 0.70 0.42 -0.55 8.37 8.75 1o1yA1 LEU 4 HA -0.34 0.14 0.91 -0.75 4.35 4.30 1o1yA1 LEU 4 HB2 -1.76 0.03 0.06 -0.04 1.64 -0.07 1o1yA1 LEU 4 HB3 -0.45 0.01 0.25 -0.04 1.64 1.41 1o1yA1 LEU 4 HG -0.26 -0.04 -0.33 -0.04 1.64 0.96 1o1yA1 LEU 4 HD13 -0.36 0.02 -0.09 -0.04 0.93 0.46 1o1yA1 LEU 4 HD23 -0.30 -0.00 -0.06 -0.04 0.89 0.48 1o1yA1 ALA 5 H -0.11 0.76 0.27 -0.55 8.40 8.77 1o1yA1 ALA 5 HA -0.09 0.25 0.95 -0.75 4.34 4.69 1o1yA1 ALA 5 HB3 -0.21 -0.02 -0.01 -0.04 1.41 1.13 1o1yA1 ILE 6 H -0.11 0.81 0.37 -0.55 8.25 8.77 1o1yA1 ILE 6 HA -0.05 0.13 0.83 -0.75 4.18 4.34 1o1yA1 ILE 6 HB -0.12 0.00 0.29 -0.04 1.89 2.02 1o1yA1 ILE 6 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.28 1o1yA1 ILE 6 HG13 -0.11 0.03 -0.10 -0.04 1.21 0.99 1o1yA1 ILE 6 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1o1yA1 ILE 6 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 1o1yA1 ARG 7 H -0.08 0.59 0.36 -0.55 8.46 8.77 1o1yA1 ARG 7 HA -0.23 0.15 0.86 -0.75 4.34 4.36 1o1yA1 ARG 7 HB2 0.14 0.02 -0.17 -0.04 1.90 1.84 1o1yA1 ARG 7 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 1o1yA1 ARG 7 HG2 -0.13 -0.16 -0.54 -0.04 1.67 0.81 1o1yA1 ARG 7 HG3 -0.08 0.18 -0.08 -0.04 1.67 1.65 1o1yA1 ARG 7 HD2 -0.17 0.14 -0.25 -0.04 3.22 2.89 1o1yA1 ARG 7 HD3 -0.15 -0.08 -0.15 -0.04 3.22 2.80 1o1yA1 HIS 8 H -0.26 0.29 0.19 -0.55 8.41 8.09 1o1yA1 HIS 8 HA -0.25 0.11 0.88 -0.75 4.63 4.62 1o1yA1 HIS 8 HB2 -0.18 0.28 0.20 -0.04 3.26 3.53 1o1yA1 HIS 8 HB3 -0.24 -0.11 0.05 -0.04 3.20 2.87 1o1yA1 HIS 8 HD2 -0.08 -0.06 -0.19 -0.04 6.97 6.60 1o1yA1 HIS 8 HE1 -0.08 0.07 -0.13 -0.04 7.75 7.57 1o1yA1 VAL 9 H -0.09 0.29 0.08 -0.55 8.24 7.97 1o1yA1 VAL 9 HA -0.08 0.17 0.81 -0.75 4.13 4.27 1o1yA1 VAL 9 HB -0.14 0.02 0.09 -0.04 2.12 2.05 1o1yA1 VAL 9 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.76 1o1yA1 VAL 9 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.69 1o1yA1 GLU 10 H -0.10 0.20 0.07 -0.55 8.60 8.22 1o1yA1 GLU 10 HA -0.16 0.10 0.08 -0.75 4.29 3.55 1o1yA1 GLU 10 HB2 -0.11 0.04 0.07 -0.04 2.09 2.05 1o1yA1 GLU 10 HB3 -0.11 -0.03 0.09 -0.04 1.99 1.90 1o1yA1 GLU 10 HG2 -0.12 0.01 -0.20 -0.04 2.34 1.99 1o1yA1 GLU 10 HG3 -0.16 0.01 -0.00 -0.04 2.34 2.14 1o1yA1 ILE 11 H -0.18 0.04 -0.18 -0.55 8.25 7.39 1o1yA1 ILE 11 HA -0.14 0.09 0.41 -0.75 4.18 3.79 1o1yA1 ILE 11 HB -0.39 -0.04 -0.01 -0.04 1.89 1.40 1o1yA1 ILE 11 HG12 -0.20 -0.08 0.01 -0.04 1.49 1.18 1o1yA1 ILE 11 HG13 -0.34 0.04 0.01 -0.04 1.21 0.88 1o1yA1 ILE 11 HG23 -0.66 0.01 -0.20 -0.04 0.93 0.04 1o1yA1 ILE 11 HD13 -0.14 0.02 -0.02 -0.04 0.88 0.70 1o1yA1 GLU 12 H -0.21 0.16 -0.45 -0.55 8.60 7.56 1o1yA1 GLU 12 HA 0.02 0.08 0.58 -0.75 4.29 4.22 1o1yA1 GLU 12 HB2 -0.14 0.01 0.15 -0.04 2.09 2.06 1o1yA1 GLU 12 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 1o1yA1 GLU 12 HG2 -1.51 0.05 -0.13 -0.04 2.34 0.71 1o1yA1 GLU 12 HG3 -0.57 -0.14 -0.13 -0.04 2.34 1.47 1o1yA1 ASP 13 H 0.14 0.29 -0.10 -0.55 8.40 8.19 1o1yA1 ASP 13 HA 0.10 0.16 0.38 -0.75 4.63 4.51 1o1yA1 ASP 13 HB2 0.09 -0.09 0.10 -0.04 2.71 2.77 1o1yA1 ASP 13 HB3 -0.06 0.34 -0.07 -0.04 2.70 2.88 1o1yA1 LEU 14 H 0.26 0.14 0.03 -0.55 8.37 8.26 1o1yA1 LEU 14 HA -0.00 0.11 0.33 -0.75 4.35 4.03 1o1yA1 LEU 14 HB2 -0.10 -0.03 -0.13 -0.04 1.64 1.33 1o1yA1 LEU 14 HB3 -0.36 0.15 -0.11 -0.04 1.64 1.27 1o1yA1 LEU 14 HG -0.05 -0.08 -0.07 -0.04 1.64 1.40 1o1yA1 LEU 14 HD13 -0.49 0.00 -0.09 -0.04 0.93 0.31 1o1yA1 LEU 14 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1o1yA1 GLY 15 H 0.07 -0.06 -0.50 -0.55 8.43 7.39 1o1yA1 GLY 15 HA2 0.03 -0.06 0.20 -0.51 4.01 3.66 1o1yA1 GLY 15 HA3 0.01 0.22 0.21 -0.51 4.01 3.94 1o1yA1 GLU 18 HA -0.74 -0.01 0.29 -0.75 4.29 3.09 1o1yA1 GLU 18 HB2 -0.18 -0.03 -0.32 -0.04 2.09 1.53 1o1yA1 GLU 18 HB3 -0.11 -0.01 0.20 -0.04 1.99 2.03 1o1yA1 GLU 18 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 1o1yA1 GLU 18 HG3 -0.43 0.01 -0.01 -0.04 2.34 1.86 1o1yA1 ASP 19 H -0.18 0.31 -0.38 -0.55 8.40 7.61 1o1yA1 ASP 19 HA -0.06 0.07 0.46 -0.75 4.63 4.35 1o1yA1 ASP 19 HB2 -0.11 -0.01 0.01 -0.04 2.71 2.56 1o1yA1 ASP 19 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.59 1o1yA1 ILE 20 H -0.24 0.18 -0.17 -0.55 8.25 7.48 1o1yA1 ILE 20 HA -0.16 0.08 0.46 -0.75 4.18 3.81 1o1yA1 ILE 20 HB -0.27 0.04 0.02 -0.04 1.89 1.64 1o1yA1 ILE 20 HG12 -0.12 0.03 -0.00 -0.04 1.49 1.35 1o1yA1 ILE 20 HG13 -0.14 -0.12 -0.00 -0.04 1.21 0.90 1o1yA1 ILE 20 HG23 -0.24 0.03 -0.15 -0.04 0.93 0.52 1o1yA1 ILE 20 HD13 -0.10 0.03 -0.04 -0.04 0.88 0.73 1o1yA1 PHE 21 H -0.28 0.12 -0.31 -0.55 8.34 7.32 1o1yA1 PHE 21 HA -0.26 0.07 0.32 -0.75 4.62 3.99 1o1yA1 PHE 21 HB2 -0.27 0.05 0.04 -0.04 3.15 2.93 1o1yA1 PHE 21 HB3 0.19 0.18 -0.09 -0.04 3.06 3.31 1o1yA1 PHE 21 HD2 -0.48 -0.04 -0.14 -0.04 7.28 6.58 1o1yA1 PHE 21 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1o1yA1 PHE 21 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 1o1yA1 ARG 22 H 0.05 0.52 -0.23 -0.55 8.46 8.25 1o1yA1 ARG 22 HA 0.19 0.08 0.45 -0.75 4.34 4.31 1o1yA1 ARG 22 HB2 0.04 0.04 0.16 -0.04 1.90 2.11 1o1yA1 ARG 22 HB3 0.08 -0.05 -0.02 -0.04 1.80 1.76 1o1yA1 ARG 22 HG2 0.25 -0.02 0.02 -0.04 1.67 1.88 1o1yA1 ARG 22 HG3 0.27 0.11 0.04 -0.04 1.67 2.05 1o1yA1 ARG 22 HD2 0.09 -0.04 -0.06 -0.04 3.22 3.17 1o1yA1 ARG 22 HD3 0.12 -0.04 -0.02 -0.04 3.22 3.24 1o1yA1 GLU 23 H -0.05 0.54 -0.16 -0.55 8.60 8.39 1o1yA1 GLU 23 HA -0.03 -0.03 0.44 -0.75 4.29 3.92 1o1yA1 GLU 23 HB2 -0.13 0.11 0.21 -0.04 2.09 2.24 1o1yA1 GLU 23 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1o1yA1 GLU 23 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.23 1o1yA1 GLU 23 HG3 -0.04 0.05 0.09 -0.04 2.34 2.39 1o1yA1 LYS 24 H -0.20 0.38 -0.37 -0.55 8.42 7.68 1o1yA1 LYS 24 HA -0.13 0.10 0.56 -0.75 4.32 4.09 1o1yA1 LYS 24 HB2 -1.13 0.02 0.08 -0.04 1.87 0.81 1o1yA1 LYS 24 HB3 -0.68 -0.01 0.12 -0.04 1.79 1.18 1o1yA1 LYS 24 HG2 -0.30 -0.03 -0.07 -0.04 1.46 1.02 1o1yA1 LYS 24 HG3 -0.44 0.05 -0.03 -0.04 1.46 1.00 1o1yA1 LYS 24 HD2 -1.95 -0.00 -0.08 -0.04 1.69 -0.38 1o1yA1 LYS 24 HD3 -0.60 0.01 -0.03 -0.04 1.68 1.02 1o1yA1 LYS 24 HE2 -0.41 -0.07 -0.04 -0.04 2.99 2.43 1o1yA1 LYS 24 HE3 -0.35 0.05 -0.05 -0.04 2.99 2.60 1o1yA1 ASN 25 H 0.04 0.39 -0.47 -0.55 8.53 7.95 1o1yA1 ASN 25 HA 0.18 0.01 0.28 -0.75 4.76 4.48 1o1yA1 ASN 25 HB2 0.20 0.11 0.04 -0.04 2.88 3.19 1o1yA1 ASN 25 HB3 0.24 -0.09 0.25 -0.04 2.79 3.15 1o1yA1 ASN 25 HD21 0.07 -0.07 0.02 -0.04 7.03 7.01 1o1yA1 ASN 25 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 1o1yA1 TRP 26 H 0.22 0.29 -0.26 -0.55 7.97 7.68 1o1yA1 TRP 26 HA -0.07 0.17 0.83 -0.75 4.62 4.80 1o1yA1 TRP 26 HB2 -0.04 -0.16 0.09 -0.04 3.23 3.08 1o1yA1 TRP 26 HB3 -0.24 0.07 -0.08 -0.04 3.23 2.94 1o1yA1 TRP 26 HD1 -0.17 0.12 -0.20 -0.04 7.22 6.94 1o1yA1 TRP 26 HE1 -0.08 0.01 -0.01 -0.04 10.20 10.08 1o1yA1 TRP 26 HE3 -0.75 -0.08 -0.11 -0.04 7.59 6.60 1o1yA1 TRP 26 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.31 1o1yA1 TRP 26 HZ3 0.01 -0.04 -0.11 -0.04 7.13 6.94 1o1yA1 TRP 26 HH2 -0.01 0.12 -0.33 -0.04 7.19 6.93 1o1yA1 SER 27 H 0.32 0.42 0.29 -0.55 8.46 8.94 1o1yA1 SER 27 HA 0.16 0.02 0.58 -0.75 4.49 4.49 1o1yA1 SER 27 HB2 0.11 0.03 0.18 -0.04 3.95 4.23 1o1yA1 SER 27 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1o1yA1 PHE 28 H -0.20 0.23 0.19 -0.55 8.34 8.01 1o1yA1 PHE 28 HA 0.02 0.25 0.52 -0.75 4.62 4.66 1o1yA1 PHE 28 HB2 -0.01 -0.02 -0.02 -0.04 3.15 3.06 1o1yA1 PHE 28 HB3 0.01 0.10 -0.06 -0.04 3.06 3.07 1o1yA1 PHE 28 HD2 -0.02 0.10 -0.28 -0.04 7.28 7.04 1o1yA1 PHE 28 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.40 1o1yA1 PHE 28 HZ 0.11 -0.03 -0.03 -0.04 7.32 7.33 1o1yA1 ASP 29 H 0.14 0.67 0.30 -0.55 8.40 8.97 1o1yA1 ASP 29 HA 0.02 0.13 0.89 -0.75 4.63 4.92 1o1yA1 ASP 29 HB2 0.15 -0.03 0.11 -0.04 2.71 2.89 1o1yA1 ASP 29 HB3 0.10 0.05 -0.02 -0.04 2.70 2.79 1o1yA1 TYR 30 H 0.20 0.15 0.11 -0.55 8.29 8.19 1o1yA1 TYR 30 HA 0.06 0.26 0.93 -0.75 4.56 5.05 1o1yA1 TYR 30 HB2 0.05 -0.03 0.11 -0.04 3.06 3.16 1o1yA1 TYR 30 HB3 0.02 -0.02 -0.10 -0.04 2.98 2.84 1o1yA1 TYR 30 HD2 0.08 0.06 -0.02 -0.04 7.15 7.23 1o1yA1 TYR 30 HE2 0.15 -0.00 -0.06 -0.04 6.85 6.90 1o1yA1 LEU 31 H 0.09 0.85 0.26 -0.55 8.37 9.02 1o1yA1 LEU 31 HA 0.06 0.15 0.73 -0.75 4.35 4.54 1o1yA1 LEU 31 HB2 0.01 0.02 -0.15 -0.04 1.64 1.48 1o1yA1 LEU 31 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1o1yA1 LEU 31 HG 0.08 -0.04 -0.36 -0.04 1.64 1.27 1o1yA1 LEU 31 HD13 0.09 -0.01 -0.48 -0.04 0.93 0.49 1o1yA1 LEU 31 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.83 1o1yA1 ASP 32 H 0.02 0.23 -0.08 -0.55 8.40 8.03 1o1yA1 ASP 32 HA -0.07 0.33 0.85 -0.75 4.63 4.98 1o1yA1 ASP 32 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 1o1yA1 ASP 32 HB3 -0.09 -0.04 0.07 -0.04 2.70 2.61 1o1yA1 THR 33 H -0.05 0.34 0.02 -0.55 8.28 8.03 1o1yA1 THR 33 HA 0.01 0.20 0.32 -0.75 4.39 4.16 1o1yA1 THR 33 HB 0.21 -0.03 0.01 -0.04 4.32 4.48 1o1yA1 THR 33 HG23 0.19 0.05 -0.06 -0.04 1.22 1.35 1o1yA1 PRO 34 HA -0.56 0.05 0.52 -0.51 4.44 3.95 1o1yA1 PRO 34 HB2 -0.30 0.02 -0.01 -0.04 2.28 1.95 1o1yA1 PRO 34 HB3 -0.60 0.02 0.14 -0.04 2.02 1.54 1o1yA1 PRO 34 HG2 -0.46 0.25 0.17 -0.04 2.03 1.95 1o1yA1 PRO 34 HG3 -1.80 -0.02 0.08 -0.04 2.03 0.26 1o1yA1 PRO 34 HD2 -0.26 0.06 -0.06 -0.04 3.68 3.37 1o1yA1 PRO 34 HD3 -0.32 0.09 0.17 -0.04 3.65 3.55 1o1yA1 LYS 35 H -0.13 0.32 -0.49 -0.55 8.42 7.57 1o1yA1 LYS 35 HA -0.04 0.15 0.72 -0.75 4.32 4.40 1o1yA1 LYS 35 HB2 -0.05 0.15 0.10 -0.04 1.87 2.02 1o1yA1 LYS 35 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.86 1o1yA1 LYS 35 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.35 1o1yA1 LYS 35 HG3 -0.09 -0.05 -0.05 -0.04 1.46 1.23 1o1yA1 LYS 35 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 1o1yA1 LYS 35 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1o1yA1 LYS 35 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1o1yA1 LYS 35 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 1o1yA1 GLY 36 H -0.03 0.49 -0.38 -0.55 8.43 7.96 1o1yA1 GLY 36 HA2 -0.01 0.01 0.28 -0.51 4.01 3.79 1o1yA1 GLY 36 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 1o1yA1 GLU 37 H -0.03 0.16 -0.18 -0.55 8.60 8.00 1o1yA1 GLU 37 HA -0.02 0.07 0.37 -0.75 4.29 3.96 1o1yA1 GLU 37 HB2 0.00 -0.04 -0.24 -0.04 2.09 1.77 1o1yA1 GLU 37 HB3 0.02 0.06 -0.09 -0.04 1.99 1.94 1o1yA1 GLU 37 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 1o1yA1 GLU 37 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 1o1yA1 LYS 38 H -0.02 0.19 0.15 -0.55 8.42 8.18 1o1yA1 LYS 38 HA 0.02 0.13 0.69 -0.75 4.32 4.40 1o1yA1 LYS 38 HB2 -0.03 0.06 -0.03 -0.04 1.87 1.83 1o1yA1 LYS 38 HB3 -0.06 -0.08 0.10 -0.04 1.79 1.72 1o1yA1 LYS 38 HG2 -0.17 0.12 -0.23 -0.04 1.46 1.15 1o1yA1 LYS 38 HG3 -0.16 -0.02 -0.03 -0.04 1.46 1.20 1o1yA1 LYS 38 HD2 -1.10 -0.06 0.00 -0.04 1.69 0.49 1o1yA1 LYS 38 HD3 -0.81 0.12 -0.12 -0.04 1.68 0.83 1o1yA1 LYS 38 HE2 -0.26 0.06 -0.10 -0.04 2.99 2.64 1o1yA1 LYS 38 HE3 -0.23 -0.02 -0.04 -0.04 2.99 2.66 1o1yA1 LEU 39 H 0.28 0.10 0.07 -0.55 8.37 8.27 1o1yA1 LEU 39 HA 0.13 -0.01 0.24 -0.75 4.35 3.95 1o1yA1 LEU 39 HB2 0.15 -0.04 0.06 -0.04 1.64 1.77 1o1yA1 LEU 39 HB3 0.15 0.22 -0.01 -0.04 1.64 1.96 1o1yA1 LEU 39 HG 0.18 -0.05 0.05 -0.04 1.64 1.78 1o1yA1 LEU 39 HD13 0.09 0.01 0.02 -0.04 0.93 1.00 1o1yA1 LEU 39 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 1o1yA1 GLU 40 H 0.13 0.10 0.16 -0.55 8.60 8.44 1o1yA1 GLU 40 HA 0.05 0.17 0.75 -0.75 4.29 4.50 1o1yA1 GLU 40 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1o1yA1 GLU 40 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 1o1yA1 GLU 40 HG2 0.14 -0.05 0.02 -0.04 2.34 2.41 1o1yA1 GLU 40 HG3 0.08 0.04 -0.22 -0.04 2.34 2.19 1o1yA1 ARG 41 H 0.15 0.11 -0.04 -0.55 8.46 8.12 1o1yA1 ARG 41 HA 0.00 0.18 0.62 -0.75 4.34 4.38 1o1yA1 ARG 41 HB2 -0.08 -0.05 -0.16 -0.04 1.90 1.57 1o1yA1 ARG 41 HB3 -0.17 0.08 -0.06 -0.04 1.80 1.61 1o1yA1 ARG 41 HG2 -0.08 0.05 -0.04 -0.04 1.67 1.56 1o1yA1 ARG 41 HG3 -0.00 -0.09 -0.55 -0.04 1.67 0.98 1o1yA1 ARG 41 HD2 -0.28 -0.03 -0.17 -0.04 3.22 2.69 1o1yA1 ARG 41 HD3 -0.30 0.07 -0.11 -0.04 3.22 2.83 1o1yA1 PRO 42 HA 0.05 0.06 0.44 -0.51 4.44 4.48 1o1yA1 PRO 42 HB2 -0.02 -0.06 -0.02 -0.04 2.28 2.14 1o1yA1 PRO 42 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1o1yA1 PRO 42 HG2 -0.03 0.08 0.05 -0.04 2.03 2.09 1o1yA1 PRO 42 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 1o1yA1 PRO 42 HD2 -0.06 0.13 0.16 -0.04 3.68 3.87 1o1yA1 PRO 42 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 1o1yA1 LEU 43 H 0.06 0.14 0.16 -0.55 8.37 8.19 1o1yA1 LEU 43 HA 0.28 0.08 0.28 -0.75 4.35 4.24 1o1yA1 LEU 43 HB2 0.04 -0.04 0.10 -0.04 1.64 1.69 1o1yA1 LEU 43 HB3 0.06 0.13 -0.02 -0.04 1.64 1.76 1o1yA1 LEU 43 HG 0.05 -0.07 0.08 -0.04 1.64 1.66 1o1yA1 LEU 43 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 1o1yA1 LEU 43 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1o1yA1 GLU 44 H 0.00 -0.05 -0.38 -0.55 8.60 7.63 1o1yA1 GLU 44 HA -0.03 0.22 0.37 -0.75 4.29 4.10 1o1yA1 GLU 44 HB2 -0.04 -0.10 -0.02 -0.04 2.09 1.88 1o1yA1 GLU 44 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.92 1o1yA1 GLU 44 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 1o1yA1 GLU 44 HG3 -0.02 0.12 -0.00 -0.04 2.34 2.39 1o1yA1 GLU 45 H -0.13 0.40 -0.33 -0.55 8.60 7.99 1o1yA1 GLU 45 HA -0.21 0.09 0.62 -0.75 4.29 4.03 1o1yA1 GLU 45 HB2 -0.42 0.10 -0.03 -0.04 2.09 1.70 1o1yA1 GLU 45 HB3 -0.37 -0.04 0.04 -0.04 1.99 1.58 1o1yA1 GLU 45 HG2 -0.15 0.02 -0.00 -0.04 2.34 2.17 1o1yA1 GLU 45 HG3 -0.13 -0.08 -0.01 -0.04 2.34 2.08 1o1yA1 TYR 46 H -0.03 0.44 -0.37 -0.55 8.29 7.78 1o1yA1 TYR 46 HA -0.10 0.13 0.79 -0.75 4.56 4.63 1o1yA1 TYR 46 HB2 -0.05 0.11 0.06 -0.04 3.06 3.14 1o1yA1 TYR 46 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.86 1o1yA1 TYR 46 HD2 -0.05 0.04 -0.38 -0.04 7.15 6.71 1o1yA1 TYR 46 HE2 -0.01 0.01 -0.23 -0.04 6.85 6.57 1o1yA1 SER 47 H -0.07 0.54 0.40 -0.55 8.46 8.78 1o1yA1 SER 47 HA -0.09 0.16 0.75 -0.75 4.49 4.56 1o1yA1 SER 47 HB2 -0.34 -0.05 0.08 -0.04 3.95 3.60 1o1yA1 SER 47 HB3 -0.24 0.08 0.12 -0.04 3.93 3.85 1o1yA1 LEU 48 H -0.06 0.20 0.12 -0.55 8.37 8.09 1o1yA1 LEU 48 HA -0.09 0.33 0.60 -0.75 4.35 4.44 1o1yA1 LEU 48 HB2 -0.21 0.21 -0.12 -0.04 1.64 1.49 1o1yA1 LEU 48 HB3 -0.24 -0.14 -0.06 -0.04 1.64 1.16 1o1yA1 LEU 48 HG -0.11 -0.11 -0.43 -0.04 1.64 0.94 1o1yA1 LEU 48 HD13 -0.12 0.04 -0.20 -0.04 0.93 0.62 1o1yA1 LEU 48 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1o1yA1 VAL 49 H -0.06 0.72 0.28 -0.55 8.24 8.64 1o1yA1 VAL 49 HA -0.15 0.15 1.09 -0.75 4.13 4.47 1o1yA1 VAL 49 HB 0.15 0.05 0.12 -0.04 2.12 2.40 1o1yA1 VAL 49 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 1o1yA1 VAL 49 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.73 1o1yA1 VAL 50 H -0.15 0.83 0.41 -0.55 8.24 8.78 1o1yA1 VAL 50 HA -0.37 0.30 1.10 -0.75 4.13 4.41 1o1yA1 VAL 50 HB -0.07 -0.10 0.18 -0.04 2.12 2.09 1o1yA1 VAL 50 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.68 1o1yA1 VAL 50 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 1o1yA1 LEU 51 H -0.52 0.66 0.32 -0.55 8.37 8.28 1o1yA1 LEU 51 HA -0.17 0.12 1.10 -0.75 4.35 4.64 1o1yA1 LEU 51 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1o1yA1 LEU 51 HB3 -0.17 -0.04 0.24 -0.04 1.64 1.63 1o1yA1 LEU 51 HG 0.04 0.08 -0.07 -0.04 1.64 1.65 1o1yA1 LEU 51 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1o1yA1 LEU 51 HD23 0.15 0.02 -0.01 -0.04 0.89 1.02 1o1yA1 LEU 52 H -0.20 0.60 0.31 -0.55 8.37 8.53 1o1yA1 LEU 52 HA -0.04 0.04 0.56 -0.75 4.35 4.15 1o1yA1 LEU 52 HB2 -0.13 -0.03 0.27 -0.04 1.64 1.72 1o1yA1 LEU 52 HB3 0.02 -0.03 0.22 -0.04 1.64 1.82 1o1yA1 LEU 52 HG -0.06 -0.02 -0.15 -0.04 1.64 1.37 1o1yA1 LEU 52 HD13 0.08 0.00 -0.18 -0.04 0.93 0.79 1o1yA1 LEU 52 HD23 0.02 0.02 -0.13 -0.04 0.89 0.77 1o1yA1 GLY 53 H 0.11 0.03 0.20 -0.55 8.43 8.23 1o1yA1 GLY 53 HA2 0.08 0.22 0.68 -0.51 4.01 4.49 1o1yA1 GLY 53 HA3 0.15 -0.03 0.30 -0.51 4.01 3.92 1o1yA1 GLY 54 H 0.01 0.36 0.25 -0.55 8.43 8.50 1o1yA1 GLY 54 HA2 -0.17 -0.03 0.32 -0.51 4.01 3.62 1o1yA1 GLY 54 HA3 -0.21 0.11 0.51 -0.51 4.01 3.90 1o1yA1 TYR 55 H -0.78 0.13 0.07 -0.55 8.29 7.16 1o1yA1 TYR 55 HA -0.07 0.17 0.44 -0.75 4.56 4.35 1o1yA1 TYR 55 HB2 -0.06 0.03 0.11 -0.04 3.06 3.10 1o1yA1 TYR 55 HB3 -0.15 -0.01 0.04 -0.04 2.98 2.81 1o1yA1 TYR 55 HD2 -0.12 0.01 0.03 -0.04 7.15 7.03 1o1yA1 TYR 55 HE2 -0.04 0.00 0.01 -0.04 6.85 6.78 1o1yA1 GLY 57 HA2 0.03 -0.01 0.08 -0.51 4.01 3.60 1o1yA1 GLY 57 HA3 0.10 -0.06 0.22 -0.51 4.01 3.77 1o1yA1 ALA 58 H -0.04 0.13 0.05 -0.55 8.40 7.99 1o1yA1 ALA 58 HA -0.00 0.14 0.28 -0.75 4.34 4.01 1o1yA1 ALA 58 HB3 -0.23 0.02 0.04 -0.04 1.41 1.19 1o1yA1 TYR 59 H 0.06 0.06 -0.33 -0.55 8.29 7.52 1o1yA1 TYR 59 HA 0.03 0.23 0.84 -0.75 4.56 4.89 1o1yA1 TYR 59 HB2 0.04 -0.01 0.00 -0.04 3.06 3.05 1o1yA1 TYR 59 HB3 0.01 -0.01 0.17 -0.04 2.98 3.11 1o1yA1 TYR 59 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 1o1yA1 TYR 59 HE2 0.02 0.21 0.05 -0.04 6.85 7.09 1o1yA1 GLU 60 H 0.11 0.60 -0.38 -0.55 8.60 8.38 1o1yA1 GLU 60 HA 0.09 0.12 0.68 -0.75 4.29 4.42 1o1yA1 GLU 60 HB2 0.24 0.32 0.15 -0.04 2.09 2.77 1o1yA1 GLU 60 HB3 0.17 -0.12 0.17 -0.04 1.99 2.17 1o1yA1 GLU 60 HG2 0.12 -0.02 -0.11 -0.04 2.34 2.29 1o1yA1 GLU 60 HG3 0.15 -0.13 -0.11 -0.04 2.34 2.22 1o1yA1 GLU 61 H 0.08 0.28 -0.51 -0.55 8.60 7.90 1o1yA1 GLU 61 HA 0.01 0.19 0.21 -0.75 4.29 3.94 1o1yA1 GLU 61 HB2 0.05 0.02 -0.03 -0.04 2.09 2.08 1o1yA1 GLU 61 HB3 0.05 -0.00 -0.07 -0.04 1.99 1.92 1o1yA1 GLU 61 HG2 0.19 0.00 -0.13 -0.04 2.34 2.36 1o1yA1 GLU 61 HG3 0.20 0.01 -0.16 -0.04 2.34 2.35 1o1yA1 GLU 62 H 0.00 0.10 -0.23 -0.55 8.60 7.93 1o1yA1 GLU 62 HA -0.03 0.11 0.44 -0.75 4.29 4.07 1o1yA1 GLU 62 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1o1yA1 GLU 62 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.92 1o1yA1 GLU 62 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 1o1yA1 GLU 62 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 1o1yA1 LYS 63 H -0.11 0.04 -0.22 -0.55 8.42 7.57 1o1yA1 LYS 63 HA -0.23 0.05 0.47 -0.75 4.32 3.86 1o1yA1 LYS 63 HB2 -0.24 -0.06 0.10 -0.04 1.87 1.62 1o1yA1 LYS 63 HB3 -1.18 0.07 -0.11 -0.04 1.79 0.53 1o1yA1 LYS 63 HG2 -0.30 0.01 0.06 -0.04 1.46 1.19 1o1yA1 LYS 63 HG3 -0.16 -0.04 0.02 -0.04 1.46 1.23 1o1yA1 LYS 63 HD2 -0.14 0.03 -0.02 -0.04 1.69 1.52 1o1yA1 LYS 63 HD3 -0.42 0.00 -0.03 -0.04 1.68 1.19 1o1yA1 LYS 63 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1o1yA1 LYS 63 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1o1yA1 TYR 64 H -0.16 0.39 -0.33 -0.55 8.29 7.64 1o1yA1 TYR 64 HA -0.26 0.15 0.78 -0.75 4.56 4.48 1o1yA1 TYR 64 HB2 -0.46 0.06 0.12 -0.04 3.06 2.74 1o1yA1 TYR 64 HB3 -1.39 -0.10 0.07 -0.04 2.98 1.52 1o1yA1 TYR 64 HD2 0.05 0.06 0.00 -0.04 7.15 7.22 1o1yA1 TYR 64 HE2 0.15 0.01 -0.07 -0.04 6.85 6.91 1o1yA1 PRO 65 HA -0.04 0.21 0.46 -0.51 4.44 4.55 1o1yA1 PRO 65 HB2 0.05 -0.01 0.00 -0.04 2.28 2.28 1o1yA1 PRO 65 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1o1yA1 PRO 65 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1o1yA1 PRO 65 HG3 -0.02 0.15 0.04 -0.04 2.03 2.16 1o1yA1 PRO 65 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 1o1yA1 PRO 65 HD3 -0.08 0.32 -0.51 -0.04 3.65 3.33 1o1yA1 PHE 66 H -0.06 0.16 -0.31 -0.55 8.34 7.58 1o1yA1 PHE 66 HA 0.09 0.07 0.44 -0.75 4.62 4.47 1o1yA1 PHE 66 HB2 0.09 -0.05 -0.14 -0.04 3.15 3.01 1o1yA1 PHE 66 HB3 0.06 0.15 -0.06 -0.04 3.06 3.16 1o1yA1 PHE 66 HD2 0.05 0.02 -0.17 -0.04 7.28 7.14 1o1yA1 PHE 66 HE2 -0.05 0.04 -0.01 -0.04 7.38 7.32 1o1yA1 PHE 66 HZ -0.27 0.01 0.00 -0.04 7.32 7.02 1o1yA1 LEU 67 H -0.48 0.57 -0.30 -0.55 8.37 7.62 1o1yA1 LEU 67 HA -0.08 0.03 0.42 -0.75 4.35 3.96 1o1yA1 LEU 67 HB2 -0.07 0.07 -0.00 -0.04 1.64 1.59 1o1yA1 LEU 67 HB3 -0.17 -0.01 -0.05 -0.04 1.64 1.38 1o1yA1 LEU 67 HG -0.62 0.00 -0.00 -0.04 1.64 0.98 1o1yA1 LEU 67 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 1o1yA1 LEU 67 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.46 1o1yA1 LYS 68 H 0.06 0.40 -0.19 -0.55 8.42 8.14 1o1yA1 LYS 68 HA 0.26 0.04 0.41 -0.75 4.32 4.27 1o1yA1 LYS 68 HB2 0.09 -0.00 0.11 -0.04 1.87 2.03 1o1yA1 LYS 68 HB3 0.11 0.13 0.13 -0.04 1.79 2.11 1o1yA1 TYR 69 H 0.24 0.26 -0.20 -0.55 8.29 8.04 1o1yA1 TYR 69 HA 0.06 0.03 0.48 -0.75 4.56 4.37 1o1yA1 TYR 69 HB2 0.07 -0.00 0.10 -0.04 3.06 3.18 1o1yA1 TYR 69 HB3 0.09 0.19 0.14 -0.04 2.98 3.35 1o1yA1 TYR 69 HD2 0.05 0.02 -0.01 -0.04 7.15 7.17 1o1yA1 TYR 69 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.84 1o1yA1 GLU 70 H 0.10 0.43 -0.14 -0.55 8.60 8.44 1o1yA1 GLU 70 HA -0.17 -0.00 0.47 -0.75 4.29 3.83 1o1yA1 GLU 70 HB2 -0.19 0.11 0.14 -0.04 2.09 2.12 1o1yA1 GLU 70 HB3 -0.13 0.00 -0.04 -0.04 1.99 1.79 1o1yA1 GLU 70 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 1o1yA1 GLU 70 HG3 0.20 0.18 0.02 -0.04 2.34 2.71 1o1yA1 PHE 71 H -0.08 0.73 -0.07 -0.55 8.34 8.37 1o1yA1 PHE 71 HA -0.06 0.02 0.46 -0.75 4.62 4.29 1o1yA1 PHE 71 HB2 -0.02 0.11 0.15 -0.04 3.15 3.34 1o1yA1 PHE 71 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.93 1o1yA1 PHE 71 HD2 -0.05 -0.04 -0.11 -0.04 7.28 7.03 1o1yA1 PHE 71 HE2 -0.09 -0.03 -0.12 -0.04 7.38 7.10 1o1yA1 PHE 71 HZ -0.15 0.05 0.01 -0.04 7.32 7.18 1o1yA1 GLN 72 H 0.06 0.44 -0.28 -0.55 8.47 8.14 1o1yA1 GLN 72 HA 0.02 0.01 0.44 -0.75 4.36 4.08 1o1yA1 GLN 72 HB2 -0.04 0.17 0.19 -0.04 2.15 2.42 1o1yA1 GLN 72 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1o1yA1 GLN 72 HG2 0.05 -0.05 0.04 -0.04 2.40 2.39 1o1yA1 GLN 72 HG3 0.09 0.22 0.10 -0.04 2.39 2.75 1o1yA1 GLN 72 HE21 0.08 -0.03 -0.04 -0.04 6.97 6.94 1o1yA1 GLN 72 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 1o1yA1 LEU 73 H -0.20 0.51 -0.11 -0.55 8.37 8.02 1o1yA1 LEU 73 HA -0.12 -0.02 0.46 -0.75 4.35 3.91 1o1yA1 LEU 73 HB2 -0.17 0.15 0.17 -0.04 1.64 1.75 1o1yA1 LEU 73 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 1o1yA1 LEU 73 HG -0.73 0.25 0.06 -0.04 1.64 1.18 1o1yA1 LEU 73 HD13 -0.28 -0.03 -0.04 -0.04 0.93 0.55 1o1yA1 LEU 73 HD23 -0.24 -0.03 0.00 -0.04 0.89 0.58 1o1yA1 ILE 74 H -0.08 0.56 -0.12 -0.55 8.25 8.06 1o1yA1 ILE 74 HA -0.23 0.02 0.37 -0.75 4.18 3.59 1o1yA1 ILE 74 HB -0.03 0.11 0.16 -0.04 1.89 2.09 1o1yA1 ILE 74 HG12 -0.24 -0.02 0.00 -0.04 1.49 1.19 1o1yA1 ILE 74 HG13 -0.08 0.09 0.04 -0.04 1.21 1.22 1o1yA1 ILE 74 HG23 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1o1yA1 ILE 74 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 1o1yA1 GLU 75 H -0.03 0.52 -0.17 -0.55 8.60 8.37 1o1yA1 GLU 75 HA -0.05 0.02 0.39 -0.75 4.29 3.90 1o1yA1 GLU 75 HB2 -0.02 0.14 0.19 -0.04 2.09 2.37 1o1yA1 GLU 75 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1o1yA1 GLU 75 HG2 0.00 0.00 0.10 -0.04 2.34 2.41 1o1yA1 GLU 75 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1o1yA1 GLU 76 H -0.05 0.48 -0.20 -0.55 8.60 8.29 1o1yA1 GLU 76 HA -0.02 -0.00 0.36 -0.75 4.29 3.88 1o1yA1 GLU 76 HB2 -0.04 0.13 0.16 -0.04 2.09 2.30 1o1yA1 GLU 76 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 1o1yA1 GLU 76 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1o1yA1 GLU 76 HG3 -0.02 0.25 0.08 -0.04 2.34 2.61 1o1yA1 ILE 77 H -0.07 0.68 -0.09 -0.55 8.25 8.22 1o1yA1 ILE 77 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 1o1yA1 ILE 77 HB -0.15 0.09 0.17 -0.04 1.89 1.96 1o1yA1 ILE 77 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 1o1yA1 ILE 77 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 1o1yA1 ILE 77 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1o1yA1 ILE 77 HD13 0.06 -0.04 -0.19 -0.04 0.88 0.68 1o1yA1 LEU 78 H -0.08 0.59 -0.12 -0.55 8.37 8.21 1o1yA1 LEU 78 HA 0.01 0.05 0.46 -0.75 4.35 4.10 1o1yA1 LEU 78 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 1o1yA1 LEU 78 HB3 0.07 -0.06 -0.00 -0.04 1.64 1.60 1o1yA1 LEU 78 HG -0.16 0.12 0.04 -0.04 1.64 1.60 1o1yA1 LEU 78 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.68 1o1yA1 LEU 78 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 1o1yA1 LYS 79 H -0.01 0.48 -0.12 -0.55 8.42 8.21 1o1yA1 LYS 79 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1o1yA1 LYS 79 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 1o1yA1 LYS 79 HB3 -0.00 0.07 0.15 -0.04 1.79 1.97 1o1yA1 LYS 79 HG2 0.00 0.02 -0.16 -0.04 1.46 1.29 1o1yA1 LYS 79 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1o1yA1 LYS 79 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1o1yA1 LYS 79 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 1o1yA1 LYS 79 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1o1yA1 LYS 79 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1o1yA1 LYS 80 H -0.00 0.48 -0.25 -0.55 8.42 8.09 1o1yA1 LYS 80 HA -0.00 0.03 0.48 -0.75 4.32 4.08 1o1yA1 LYS 80 HB2 -0.00 0.08 0.05 -0.04 1.87 1.96 1o1yA1 LYS 80 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 1o1yA1 LYS 80 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1o1yA1 LYS 80 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1o1yA1 LYS 80 HD2 0.00 0.06 -0.14 -0.04 1.69 1.58 1o1yA1 LYS 80 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1o1yA1 LYS 80 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1o1yA1 LYS 80 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 1o1yA1 GLU 81 H 0.01 0.22 -0.58 -0.55 8.60 7.70 1o1yA1 GLU 81 HA 0.02 0.00 0.29 -0.75 4.29 3.84 1o1yA1 GLU 81 HB2 0.00 0.09 -0.12 -0.04 2.09 2.02 1o1yA1 GLU 81 HB3 0.01 -0.11 0.14 -0.04 1.99 1.99 1o1yA1 GLU 81 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1o1yA1 GLU 81 HG3 0.00 0.14 -0.26 -0.04 2.34 2.18 1o1yA1 ILE 82 H 0.01 0.27 -0.12 -0.55 8.25 7.86 1o1yA1 ILE 82 HA 0.00 0.19 0.66 -0.75 4.18 4.28 1o1yA1 ILE 82 HB 0.03 -0.15 0.02 -0.04 1.89 1.75 1o1yA1 ILE 82 HG12 -0.00 0.13 -0.04 -0.04 1.49 1.54 1o1yA1 ILE 82 HG13 0.00 -0.02 -0.23 -0.04 1.21 0.92 1o1yA1 ILE 82 HG23 0.02 0.06 -0.19 -0.04 0.93 0.78 1o1yA1 ILE 82 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.70 1o1yA1 PRO 83 HA 0.00 0.19 0.57 -0.51 4.44 4.69 1o1yA1 PRO 83 HB2 -0.09 -0.04 0.22 -0.04 2.28 2.33 1o1yA1 PRO 83 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1o1yA1 PRO 83 HG2 -0.06 0.16 0.21 -0.04 2.03 2.29 1o1yA1 PRO 83 HG3 -0.02 -0.02 0.14 -0.04 2.03 2.09 1o1yA1 PRO 83 HD2 -0.04 0.19 0.20 -0.04 3.68 3.99 1o1yA1 PRO 83 HD3 -0.01 0.19 0.30 -0.04 3.65 4.09 1o1yA1 PHE 84 H 0.06 0.58 0.39 -0.55 8.34 8.81 1o1yA1 PHE 84 HA -0.08 0.24 1.03 -0.75 4.62 5.05 1o1yA1 PHE 84 HB2 -0.04 0.12 -0.17 -0.04 3.15 3.01 1o1yA1 PHE 84 HB3 -0.03 -0.10 0.12 -0.04 3.06 3.01 1o1yA1 PHE 84 HD2 -0.07 -0.05 -0.14 -0.04 7.28 6.98 1o1yA1 PHE 84 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.14 1o1yA1 PHE 84 HZ -0.07 0.03 -0.03 -0.04 7.32 7.21 1o1yA1 LEU 85 H -0.63 0.69 0.41 -0.55 8.37 8.29 1o1yA1 LEU 85 HA -0.26 0.23 1.05 -0.75 4.35 4.62 1o1yA1 LEU 85 HB2 -0.19 0.07 -0.07 -0.04 1.64 1.42 1o1yA1 LEU 85 HB3 -0.24 -0.05 0.16 -0.04 1.64 1.47 1o1yA1 LEU 85 HG -0.19 -0.07 -0.32 -0.04 1.64 1.01 1o1yA1 LEU 85 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.67 1o1yA1 LEU 85 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1o1yA1 GLY 86 H -0.26 0.79 0.34 -0.55 8.43 8.75 1o1yA1 GLY 86 HA2 -0.35 0.20 1.02 -0.51 4.01 4.37 1o1yA1 GLY 86 HA3 -0.10 0.13 0.10 -0.51 4.01 3.64 1o1yA1 ILE 87 H -0.15 0.79 0.28 -0.55 8.25 8.62 1o1yA1 ILE 87 HA -0.24 0.45 0.79 -0.75 4.18 4.43 1o1yA1 ILE 87 HB -0.09 -0.04 0.12 -0.04 1.89 1.84 1o1yA1 ILE 87 HG12 -0.20 0.06 -0.10 -0.04 1.49 1.21 1o1yA1 ILE 87 HG13 -0.18 -0.03 -0.51 -0.04 1.21 0.45 1o1yA1 ILE 87 HG23 -0.26 0.03 -0.01 -0.04 0.93 0.65 1o1yA1 ILE 87 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 1o1yA1 LEU 89 HA -0.02 -0.10 0.24 -0.75 4.35 3.72 1o1yA1 LEU 89 HB2 -0.05 0.10 0.14 -0.04 1.64 1.79 1o1yA1 LEU 89 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 1o1yA1 LEU 89 HG -0.10 0.07 -0.39 -0.04 1.64 1.17 1o1yA1 LEU 89 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1o1yA1 LEU 89 HD23 -0.41 0.01 -0.21 -0.04 0.89 0.23 1o1yA1 GLY 90 H 0.01 0.56 -0.90 -0.55 8.43 7.55 1o1yA1 GLY 90 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 1o1yA1 GLY 90 HA3 -0.03 0.14 0.21 -0.51 4.01 3.83 1o1yA1 SER 91 H -0.08 0.08 -0.52 -0.55 8.46 7.39 1o1yA1 SER 91 HA -0.10 0.10 0.42 -0.75 4.49 4.16 1o1yA1 SER 91 HB2 -0.17 -0.06 -0.33 -0.04 3.95 3.35 1o1yA1 SER 91 HB3 -0.16 0.18 -0.23 -0.04 3.93 3.68 1o1yA1 GLN 92 H -0.06 0.11 -0.51 -0.55 8.47 7.46 1o1yA1 GLN 92 HA -0.28 0.03 0.18 -0.75 4.36 3.55 1o1yA1 GLN 92 HB2 -0.03 0.21 0.04 -0.04 2.15 2.34 1o1yA1 GLN 92 HB3 -0.02 -0.10 0.02 -0.04 2.02 1.88 1o1yA1 GLN 92 HG2 0.24 -0.01 -0.21 -0.04 2.40 2.38 1o1yA1 GLN 92 HG3 0.10 -0.04 -0.16 -0.04 2.39 2.25 1o1yA1 GLN 92 HE21 0.05 -0.11 -0.03 -0.04 6.97 6.84 1o1yA1 GLN 92 HE22 0.06 0.05 -0.19 -0.04 7.69 7.57 1o1yA1 LEU 94 HA -0.02 -0.09 0.25 -0.75 4.35 3.74 1o1yA1 LEU 94 HB2 0.19 0.04 0.04 -0.04 1.64 1.88 1o1yA1 LEU 94 HB3 0.14 0.07 0.00 -0.04 1.64 1.82 1o1yA1 LEU 94 HG 0.26 -0.03 -0.41 -0.04 1.64 1.41 1o1yA1 LEU 94 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 1o1yA1 LEU 94 HD23 0.07 0.00 -0.35 -0.04 0.89 0.57 1o1yA1 ALA 95 H -0.05 0.63 -0.74 -0.55 8.40 7.69 1o1yA1 ALA 95 HA -0.26 -0.03 0.35 -0.75 4.34 3.65 1o1yA1 ALA 95 HB3 -0.44 0.03 -0.04 -0.04 1.41 0.92 1o1yA1 LYS 96 H -0.07 0.62 0.14 -0.55 8.42 8.56 1o1yA1 LYS 96 HA -0.06 0.27 0.48 -0.75 4.32 4.26 1o1yA1 LYS 96 HB2 -0.15 -0.01 0.05 -0.04 1.87 1.72 1o1yA1 LYS 96 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1o1yA1 LYS 96 HG2 -0.27 -0.00 -0.33 -0.04 1.46 0.81 1o1yA1 LYS 96 HG3 -0.12 -0.02 -0.04 -0.04 1.46 1.24 1o1yA1 LYS 96 HD2 -0.65 -0.10 -0.12 -0.04 1.69 0.77 1o1yA1 LYS 96 HD3 -0.31 0.05 -0.07 -0.04 1.68 1.30 1o1yA1 LYS 96 HE2 -0.93 -0.01 -0.08 -0.04 2.99 1.92 1o1yA1 LYS 96 HE3 -0.23 -0.05 -0.06 -0.04 2.99 2.60 1o1yA1 VAL 97 H -0.01 0.20 -0.25 -0.55 8.24 7.63 1o1yA1 VAL 97 HA -0.09 0.02 0.42 -0.75 4.13 3.73 1o1yA1 VAL 97 HB -0.04 0.15 0.08 -0.04 2.12 2.27 1o1yA1 VAL 97 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 1o1yA1 VAL 97 HG23 0.14 -0.02 0.01 -0.04 0.95 1.04 1o1yA1 LEU 98 H -0.11 0.43 -0.41 -0.55 8.37 7.73 1o1yA1 LEU 98 HA -0.20 0.07 0.48 -0.75 4.35 3.95 1o1yA1 LEU 98 HB2 -0.21 0.11 0.08 -0.04 1.64 1.58 1o1yA1 LEU 98 HB3 -0.31 -0.18 0.12 -0.04 1.64 1.24 1o1yA1 LEU 98 HG -0.16 0.13 -0.07 -0.04 1.64 1.50 1o1yA1 LEU 98 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1o1yA1 LEU 98 HD23 -0.62 -0.01 -0.08 -0.04 0.89 0.14 1o1yA1 GLY 99 H -0.09 0.45 -0.62 -0.55 8.43 7.62 1o1yA1 GLY 99 HA2 -0.05 0.03 0.22 -0.51 4.01 3.70 1o1yA1 GLY 99 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 1o1yA1 ALA 100 H -0.07 0.59 -0.02 -0.55 8.40 8.35 1o1yA1 ALA 100 HA 0.02 0.04 0.47 -0.75 4.34 4.11 1o1yA1 ALA 100 HB3 -0.04 -0.04 -0.22 -0.04 1.41 1.08 1o1yA1 SER 101 H 0.13 0.07 0.13 -0.55 8.46 8.24 1o1yA1 SER 101 HA 0.25 0.10 0.55 -0.75 4.49 4.63 1o1yA1 SER 101 HB2 0.31 -0.07 0.05 -0.04 3.95 4.19 1o1yA1 SER 101 HB3 0.33 0.05 -0.02 -0.04 3.93 4.24 1o1yA1 VAL 102 H 0.40 0.20 0.22 -0.55 8.24 8.50 1o1yA1 VAL 102 HA -0.07 0.28 0.99 -0.75 4.13 4.57 1o1yA1 VAL 102 HB -0.05 -0.09 0.10 -0.04 2.12 2.04 1o1yA1 VAL 102 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1o1yA1 VAL 102 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1o1yA1 TYR 103 H -0.30 0.68 0.29 -0.55 8.29 8.40 1o1yA1 TYR 103 HA 0.13 0.07 0.69 -0.75 4.56 4.70 1o1yA1 TYR 103 HB2 0.07 0.05 0.00 -0.04 3.06 3.13 1o1yA1 TYR 103 HB3 0.09 0.10 -0.15 -0.04 2.98 2.97 1o1yA1 TYR 103 HD2 0.08 0.12 -0.53 -0.04 7.15 6.78 1o1yA1 TYR 103 HE2 0.07 -0.03 -0.20 -0.04 6.85 6.65 1o1yA1 ARG 104 H 0.22 0.13 0.13 -0.55 8.46 8.39 1o1yA1 ARG 104 HA 0.09 0.03 0.53 -0.75 4.34 4.24 1o1yA1 ARG 104 HB2 0.10 -0.05 0.13 -0.04 1.90 2.04 1o1yA1 ARG 104 HB3 0.12 -0.00 0.07 -0.04 1.80 1.94 1o1yA1 ARG 104 HG2 0.08 0.25 -0.07 -0.04 1.67 1.89 1o1yA1 ARG 104 HG3 0.06 -0.05 0.02 -0.04 1.67 1.67 1o1yA1 ARG 104 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1o1yA1 ARG 104 HD3 0.06 -0.04 0.00 -0.04 3.22 3.20 1o1yA1 GLY 105 H 0.02 0.66 0.45 -0.55 8.43 9.02 1o1yA1 GLY 105 HA2 0.28 -0.01 0.45 -0.51 4.01 4.21 1o1yA1 GLY 105 HA3 0.09 0.11 0.24 -0.51 4.01 3.94 1o1yA1 LYS 106 H 0.30 0.14 0.15 -0.55 8.42 8.46 1o1yA1 LYS 106 HA 0.10 0.18 0.70 -0.75 4.32 4.55 1o1yA1 LYS 106 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 1o1yA1 LYS 106 HB3 0.05 -0.00 0.16 -0.04 1.79 1.96 1o1yA1 LYS 106 HG2 0.13 0.03 0.01 -0.04 1.46 1.60 1o1yA1 LYS 106 HG3 0.04 -0.02 0.01 -0.04 1.46 1.44 1o1yA1 LYS 106 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 1o1yA1 LYS 106 HD3 0.10 0.09 -0.41 -0.04 1.68 1.42 1o1yA1 LYS 106 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1o1yA1 LYS 106 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.90 1o1yA1 ASN 107 H 0.20 0.10 -0.27 -0.55 8.53 8.01 1o1yA1 ASN 107 HA -0.02 0.19 0.86 -0.75 4.76 5.04 1o1yA1 ASN 107 HB2 -0.57 0.06 0.08 -0.04 2.88 2.41 1o1yA1 ASN 107 HB3 -0.21 -0.03 0.21 -0.04 2.79 2.72 1o1yA1 ASN 107 HD21 -0.13 -0.09 0.03 -0.04 7.03 6.80 1o1yA1 ASN 107 HD22 -0.38 0.68 0.22 -0.04 7.74 8.22 1o1yA1 GLY 108 H 0.09 0.11 -0.37 -0.55 8.43 7.72 1o1yA1 GLY 108 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 1o1yA1 GLY 108 HA3 0.03 0.15 0.47 -0.51 4.01 4.15 1o1yA1 GLU 109 H -0.01 0.06 0.12 -0.55 8.60 8.21 1o1yA1 GLU 109 HA -0.18 0.16 0.73 -0.75 4.29 4.25 1o1yA1 GLU 109 HB2 -0.08 -0.03 0.01 -0.04 2.09 1.96 1o1yA1 GLU 109 HB3 -0.15 0.04 -0.16 -0.04 1.99 1.68 1o1yA1 GLU 109 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.23 1o1yA1 GLU 109 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1o1yA1 GLU 110 H -0.51 0.58 0.22 -0.55 8.60 8.34 1o1yA1 GLU 110 HA -0.33 0.16 0.72 -0.75 4.29 4.09 1o1yA1 GLU 110 HB2 -0.54 -0.02 0.12 -0.04 2.09 1.61 1o1yA1 GLU 110 HB3 -0.85 -0.03 -0.08 -0.04 1.99 0.99 1o1yA1 GLU 110 HG2 -0.70 0.05 -0.11 -0.04 2.34 1.54 1o1yA1 GLU 110 HG3 -0.11 0.10 -0.24 -0.04 2.34 2.04 1o1yA1 ILE 111 H -0.01 0.31 -0.13 -0.55 8.25 7.87 1o1yA1 ILE 111 HA -0.52 0.32 0.82 -0.75 4.18 4.05 1o1yA1 ILE 111 HB -0.36 0.01 0.07 -0.04 1.89 1.57 1o1yA1 ILE 111 HG12 -0.85 0.00 -0.11 -0.04 1.49 0.49 1o1yA1 ILE 111 HG13 -0.33 -0.10 -0.60 -0.04 1.21 0.14 1o1yA1 ILE 111 HG23 -1.30 -0.01 -0.09 -0.04 0.93 -0.51 1o1yA1 ILE 111 HD13 -0.33 0.00 -0.12 -0.04 0.88 0.39 1o1yA1 GLY 112 H -0.46 0.67 0.26 -0.55 8.43 8.36 1o1yA1 GLY 112 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1o1yA1 GLY 112 HA3 -0.01 0.19 0.91 -0.51 4.01 4.59 1o1yA1 TRP 113 H 0.13 0.16 0.15 -0.55 7.97 7.85 1o1yA1 TRP 113 HA 0.13 0.35 0.77 -0.75 4.62 5.12 1o1yA1 TRP 113 HB2 -0.10 -0.04 0.13 -0.04 3.23 3.18 1o1yA1 TRP 113 HB3 -0.10 0.02 -0.04 -0.04 3.23 3.08 1o1yA1 TRP 113 HD1 0.03 -0.05 0.01 -0.04 7.22 7.16 1o1yA1 TRP 113 HE1 -0.12 0.20 0.06 -0.04 10.20 10.29 1o1yA1 TRP 113 HE3 0.02 0.04 -0.40 -0.04 7.59 7.21 1o1yA1 TRP 113 HZ2 -0.27 0.01 -0.08 -0.04 7.44 7.06 1o1yA1 TRP 113 HZ3 0.03 0.09 -0.16 -0.04 7.13 7.06 1o1yA1 TRP 113 HH2 -0.07 0.11 -0.04 -0.04 7.19 7.14 1o1yA1 TYR 114 H 0.24 0.74 0.42 -0.55 8.29 9.13 1o1yA1 TYR 114 HA -0.05 0.12 0.88 -0.75 4.56 4.75 1o1yA1 TYR 114 HB2 0.01 0.00 -0.10 -0.04 3.06 2.93 1o1yA1 TYR 114 HB3 0.04 0.04 0.01 -0.04 2.98 3.03 1o1yA1 TYR 114 HD2 -0.03 0.05 -0.28 -0.04 7.15 6.86 1o1yA1 TYR 114 HE2 -0.08 -0.02 -0.42 -0.04 6.85 6.30 1o1yA1 PHE 115 H 0.12 0.10 0.15 -0.55 8.34 8.16 1o1yA1 PHE 115 HA 0.06 0.31 0.85 -0.75 4.62 5.09 1o1yA1 PHE 115 HB2 0.07 -0.08 0.09 -0.04 3.15 3.19 1o1yA1 PHE 115 HB3 0.05 0.07 -0.10 -0.04 3.06 3.04 1o1yA1 PHE 115 HD2 0.05 0.02 -0.22 -0.04 7.28 7.08 1o1yA1 PHE 115 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1o1yA1 PHE 115 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1o1yA1 VAL 116 H 0.14 0.65 0.41 -0.55 8.24 8.89 1o1yA1 VAL 116 HA 0.09 0.17 0.83 -0.75 4.13 4.46 1o1yA1 VAL 116 HB -0.01 0.06 0.07 -0.04 2.12 2.20 1o1yA1 VAL 116 HG13 -0.26 -0.02 -0.17 -0.04 0.97 0.48 1o1yA1 VAL 116 HG23 -0.58 0.01 -0.10 -0.04 0.95 0.24 1o1yA1 GLU 117 H 0.15 0.60 0.29 -0.55 8.60 9.09 1o1yA1 GLU 117 HA 0.13 0.34 1.14 -0.75 4.29 5.15 1o1yA1 GLU 117 HB2 0.07 -0.09 -0.01 -0.04 2.09 2.01 1o1yA1 GLU 117 HB3 0.04 0.12 0.05 -0.04 1.99 2.16 1o1yA1 GLU 117 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.20 1o1yA1 GLU 117 HG3 0.02 0.04 -0.16 -0.04 2.34 2.20 1o1yA1 LYS 118 H 0.10 0.64 0.30 -0.55 8.42 8.91 1o1yA1 LYS 118 HA -0.34 0.24 0.96 -0.75 4.32 4.43 1o1yA1 LYS 118 HB2 0.11 0.02 0.04 -0.04 1.87 2.00 1o1yA1 LYS 118 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1o1yA1 LYS 118 HG2 -0.22 -0.12 -0.03 -0.04 1.46 1.05 1o1yA1 LYS 118 HG3 -0.83 -0.01 0.06 -0.04 1.46 0.64 1o1yA1 LYS 118 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1o1yA1 LYS 118 HD3 0.19 0.01 -0.14 -0.04 1.68 1.70 1o1yA1 LYS 118 HE2 0.08 -0.11 -0.17 -0.04 2.99 2.75 1o1yA1 LYS 118 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1o1yA1 VAL 119 H -0.23 0.63 0.20 -0.55 8.24 8.29 1o1yA1 VAL 119 HA -0.04 0.15 0.75 -0.75 4.13 4.24 1o1yA1 VAL 119 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1o1yA1 VAL 119 HG13 0.00 0.01 -0.29 -0.04 0.97 0.65 1o1yA1 VAL 119 HG23 -0.03 0.05 -0.36 -0.04 0.95 0.56 1o1yA1 SER 120 H -0.15 0.29 -0.02 -0.55 8.46 8.04 1o1yA1 SER 120 HA -0.03 0.12 0.79 -0.75 4.49 4.61 1o1yA1 SER 120 HB2 -0.06 0.37 -0.02 -0.04 3.95 4.20 1o1yA1 SER 120 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.81 1o1yA1 ASP 121 H -0.01 0.16 0.09 -0.55 8.40 8.08 1o1yA1 ASP 121 HA 0.01 0.28 0.72 -0.75 4.63 4.88 1o1yA1 ASP 121 HB2 0.00 0.00 0.05 -0.04 2.71 2.72 1o1yA1 ASP 121 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 1o1yA1 ASN 122 H -0.00 0.03 -0.46 -0.55 8.53 7.55 1o1yA1 ASN 122 HA -0.03 0.02 0.35 -0.75 4.76 4.34 1o1yA1 ASN 122 HB2 0.04 0.04 0.01 -0.04 2.88 2.93 1o1yA1 ASN 122 HB3 0.14 0.01 -0.06 -0.04 2.79 2.85 1o1yA1 ASN 122 HD21 -0.08 0.11 -0.02 -0.04 7.03 7.01 1o1yA1 ASN 122 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1o1yA1 LYS 123 H -0.15 0.13 0.18 -0.55 8.42 8.04 1o1yA1 LYS 123 HA -0.02 0.12 0.21 -0.75 4.32 3.87 1o1yA1 LYS 123 HB2 -0.10 0.04 0.08 -0.04 1.87 1.86 1o1yA1 LYS 123 HB3 -0.13 0.00 0.16 -0.04 1.79 1.78 1o1yA1 LYS 123 HG2 -0.54 -0.10 0.10 -0.04 1.46 0.88 1o1yA1 LYS 123 HG3 -0.63 0.10 -0.12 -0.04 1.46 0.76 1o1yA1 LYS 123 HD2 -0.16 0.04 0.00 -0.04 1.69 1.53 1o1yA1 LYS 123 HD3 -0.19 -0.04 0.04 -0.04 1.68 1.44 1o1yA1 LYS 123 HE2 -0.44 -0.04 0.01 -0.04 2.99 2.48 1o1yA1 LYS 123 HE3 -0.53 0.10 -0.00 -0.04 2.99 2.52 1o1yA1 PHE 124 H -0.23 0.05 -0.24 -0.55 8.34 7.36 1o1yA1 PHE 124 HA -0.11 0.14 0.39 -0.75 4.62 4.29 1o1yA1 PHE 124 HB2 -0.18 -0.08 -0.07 -0.04 3.15 2.78 1o1yA1 PHE 124 HB3 -0.51 0.06 -0.01 -0.04 3.06 2.55 1o1yA1 PHE 124 HD2 -0.00 -0.04 -0.02 -0.04 7.28 7.18 1o1yA1 PHE 124 HE2 0.00 0.20 0.00 -0.04 7.38 7.54 1o1yA1 PHE 124 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 1o1yA1 PHE 125 H 0.18 0.38 -0.39 -0.55 8.34 7.95 1o1yA1 PHE 125 HA -0.02 0.14 0.72 -0.75 4.62 4.71 1o1yA1 PHE 125 HB2 -0.10 0.07 -0.04 -0.04 3.15 3.03 1o1yA1 PHE 125 HB3 -0.22 -0.01 0.08 -0.04 3.06 2.87 1o1yA1 PHE 125 HD2 -1.00 -0.03 -0.12 -0.04 7.28 6.09 1o1yA1 PHE 125 HE2 -0.08 -0.01 -0.14 -0.04 7.38 7.11 1o1yA1 PHE 125 HZ -0.04 0.00 -0.15 -0.04 7.32 7.09 1o1yA1 ARG 126 H 0.13 0.42 -0.33 -0.55 8.46 8.13 1o1yA1 ARG 126 HA 0.13 0.08 0.24 -0.75 4.34 4.04 1o1yA1 ARG 126 HB2 0.07 0.09 0.11 -0.04 1.90 2.12 1o1yA1 ARG 126 HB3 0.10 -0.01 0.02 -0.04 1.80 1.86 1o1yA1 ARG 126 HG2 0.06 -0.04 -0.06 -0.04 1.67 1.59 1o1yA1 ARG 126 HG3 0.07 -0.00 0.05 -0.04 1.67 1.74 1o1yA1 ARG 126 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1o1yA1 ARG 126 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.15 1o1yA1 GLU 127 H 0.28 0.11 -0.37 -0.55 8.60 8.07 1o1yA1 GLU 127 HA 0.13 0.09 0.43 -0.75 4.29 4.19 1o1yA1 GLU 127 HB2 0.21 0.02 -0.02 -0.04 2.09 2.25 1o1yA1 GLU 127 HB3 0.07 0.00 0.02 -0.04 1.99 2.04 1o1yA1 GLU 127 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 1o1yA1 GLU 127 HG3 0.08 0.00 -0.02 -0.04 2.34 2.35 1o1yA1 PHE 128 H 0.58 0.52 -0.40 -0.55 8.34 8.49 1o1yA1 PHE 128 HA 0.18 0.00 0.36 -0.75 4.62 4.41 1o1yA1 PHE 128 HB2 0.37 0.21 0.09 -0.04 3.15 3.78 1o1yA1 PHE 128 HB3 0.37 0.03 -0.05 -0.04 3.06 3.37 1o1yA1 PHE 128 HD2 0.34 -0.06 -0.09 -0.04 7.28 7.43 1o1yA1 PHE 128 HE2 0.22 0.02 -0.05 -0.04 7.38 7.53 1o1yA1 PHE 128 HZ 0.24 -0.02 -0.19 -0.04 7.32 7.31 1o1yA1 PRO 129 HA 0.12 0.14 0.48 -0.51 4.44 4.67 1o1yA1 PRO 129 HB2 0.09 -0.09 0.10 -0.04 2.28 2.34 1o1yA1 PRO 129 HB3 0.08 0.05 0.11 -0.04 2.02 2.21 1o1yA1 PRO 129 HG2 0.16 -0.02 -0.24 -0.04 2.03 1.89 1o1yA1 PRO 129 HG3 0.09 0.01 0.04 -0.04 2.03 2.13 1o1yA1 PRO 129 HD2 0.20 0.04 0.13 -0.04 3.68 4.01 1o1yA1 PRO 129 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1o1yA1 ASP 130 H 0.07 0.10 0.17 -0.55 8.40 8.20 1o1yA1 ASP 130 HA 0.08 0.16 0.52 -0.75 4.63 4.64 1o1yA1 ASP 130 HB2 0.03 -0.05 0.15 -0.04 2.71 2.79 1o1yA1 ASP 130 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1o1yA1 ARG 131 H 0.07 0.14 -0.14 -0.55 8.46 7.98 1o1yA1 ARG 131 HA 0.08 0.30 0.95 -0.75 4.34 4.92 1o1yA1 ARG 131 HB2 -0.06 0.02 -0.18 -0.04 1.90 1.64 1o1yA1 ARG 131 HB3 -0.06 -0.05 0.09 -0.04 1.80 1.73 1o1yA1 ARG 131 HG2 -0.50 -0.03 -0.20 -0.04 1.67 0.91 1o1yA1 ARG 131 HG3 -0.32 0.01 -0.06 -0.04 1.67 1.26 1o1yA1 ARG 131 HD2 -0.23 0.01 -0.06 -0.04 3.22 2.90 1o1yA1 ARG 131 HD3 -0.27 -0.02 -0.04 -0.04 3.22 2.85 1o1yA1 LEU 132 H 0.21 0.66 0.31 -0.55 8.37 9.01 1o1yA1 LEU 132 HA 0.19 0.09 0.80 -0.75 4.35 4.67 1o1yA1 LEU 132 HB2 0.21 0.07 -0.24 -0.04 1.64 1.64 1o1yA1 LEU 132 HB3 0.09 -0.02 -0.03 -0.04 1.64 1.64 1o1yA1 LEU 132 HG 0.09 0.09 -0.33 -0.04 1.64 1.44 1o1yA1 LEU 132 HD13 0.07 -0.02 0.01 -0.04 0.93 0.96 1o1yA1 LEU 132 HD23 0.19 -0.00 -0.12 -0.04 0.89 0.92 1o1yA1 ARG 133 H 0.17 0.15 0.15 -0.55 8.46 8.38 1o1yA1 ARG 133 HA -0.01 0.19 0.72 -0.75 4.34 4.49 1o1yA1 ARG 133 HB2 -0.14 -0.03 0.04 -0.04 1.90 1.74 1o1yA1 ARG 133 HB3 0.00 -0.00 0.12 -0.04 1.80 1.88 1o1yA1 ARG 133 HG2 0.27 0.03 -0.20 -0.04 1.67 1.73 1o1yA1 ARG 133 HG3 -0.26 -0.02 -0.20 -0.04 1.67 1.15 1o1yA1 ARG 133 HD2 -0.25 0.00 -0.06 -0.04 3.22 2.87 1o1yA1 ARG 133 HD3 -0.20 -0.02 -0.10 -0.04 3.22 2.85 1o1yA1 VAL 134 H 0.13 0.74 0.40 -0.55 8.24 8.96 1o1yA1 VAL 134 HA 0.33 0.18 0.86 -0.75 4.13 4.75 1o1yA1 VAL 134 HB 0.09 0.02 -0.00 -0.04 2.12 2.18 1o1yA1 VAL 134 HG13 -0.25 0.01 -0.36 -0.04 0.97 0.33 1o1yA1 VAL 134 HG23 -0.34 0.02 -0.20 -0.04 0.95 0.39 1o1yA1 PHE 135 H 0.02 0.53 0.30 -0.55 8.34 8.64 1o1yA1 PHE 135 HA -0.83 0.24 0.91 -0.75 4.62 4.18 1o1yA1 PHE 135 HB2 -1.99 0.02 0.03 -0.04 3.15 1.17 1o1yA1 PHE 135 HB3 -0.50 -0.02 0.18 -0.04 3.06 2.68 1o1yA1 PHE 135 HD2 -1.12 -0.05 -0.14 -0.04 7.28 5.93 1o1yA1 PHE 135 HE2 -0.66 -0.05 -0.09 -0.04 7.38 6.54 1o1yA1 PHE 135 HZ 0.48 -0.03 -0.11 -0.04 7.32 7.62 1o1yA1 GLN 136 H -0.61 0.70 0.36 -0.55 8.47 8.38 1o1yA1 GLN 136 HA -0.01 0.12 0.93 -0.75 4.36 4.65 1o1yA1 GLN 136 HB2 -0.19 -0.04 -0.17 -0.04 2.15 1.71 1o1yA1 GLN 136 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.94 1o1yA1 GLN 136 HG2 0.01 -0.03 -0.41 -0.04 2.40 1.93 1o1yA1 GLN 136 HG3 -0.21 -0.02 -0.17 -0.04 2.39 1.95 1o1yA1 GLN 136 HE21 0.13 -0.01 -0.15 -0.04 6.97 6.90 1o1yA1 GLN 136 HE22 0.02 0.03 -0.20 -0.04 7.69 7.50 1o1yA1 TRP 137 H 0.23 0.21 0.06 -0.55 7.97 7.91 1o1yA1 TRP 137 HA -0.13 0.17 0.67 -0.75 4.62 4.57 1o1yA1 TRP 137 HB2 -0.25 -0.01 -0.17 -0.04 3.23 2.76 1o1yA1 TRP 137 HB3 0.19 -0.01 0.18 -0.04 3.23 3.55 1o1yA1 TRP 137 HD1 -0.01 0.01 -0.29 -0.04 7.22 6.89 1o1yA1 TRP 137 HE1 -0.07 -0.01 -0.09 -0.04 10.20 9.99 1o1yA1 TRP 137 HE3 0.49 0.00 -0.08 -0.04 7.59 7.96 1o1yA1 TRP 137 HZ2 0.02 -0.02 -0.07 -0.04 7.44 7.32 1o1yA1 TRP 137 HZ3 0.60 -0.04 -0.16 -0.04 7.13 7.48 1o1yA1 TRP 137 HH2 0.34 0.01 -0.10 -0.04 7.19 7.40 1o1yA1 HIS 138 H -0.10 0.62 0.23 -0.55 8.41 8.63 1o1yA1 HIS 138 HA 0.13 0.10 0.90 -0.75 4.63 5.01 1o1yA1 HIS 138 HB2 -0.01 -0.02 0.16 -0.04 3.26 3.36 1o1yA1 HIS 138 HB3 0.05 0.07 -0.21 -0.04 3.20 3.07 1o1yA1 HIS 138 HD2 -0.09 -0.11 -0.00 -0.04 6.97 6.73 1o1yA1 HIS 138 HE1 -0.83 -0.04 -0.15 -0.04 7.75 6.68 1o1yA1 GLY 139 H 0.07 0.11 0.24 -0.55 8.43 8.31 1o1yA1 GLY 139 HA2 -0.17 0.16 0.88 -0.51 4.01 4.37 1o1yA1 GLY 139 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 1o1yA1 ASP 140 H 0.09 0.03 0.20 -0.55 8.40 8.17 1o1yA1 ASP 140 HA -0.01 0.07 0.95 -0.75 4.63 4.89 1o1yA1 ASP 140 HB2 0.05 -0.01 0.10 -0.04 2.71 2.80 1o1yA1 ASP 140 HB3 0.01 0.12 0.04 -0.04 2.70 2.82 1o1yA1 THR 141 H -0.20 0.77 0.33 -0.55 8.28 8.63 1o1yA1 THR 141 HA -0.25 0.15 0.46 -0.75 4.39 4.01 1o1yA1 THR 141 HB -0.55 0.03 -0.16 -0.04 4.32 3.59 1o1yA1 THR 141 HG23 -0.16 0.01 -0.14 -0.04 1.22 0.88 1o1yA1 PHE 142 H -0.77 0.29 0.18 -0.55 8.34 7.49 1o1yA1 PHE 142 HA -0.50 0.15 0.84 -0.75 4.62 4.36 1o1yA1 PHE 142 HB2 -0.11 0.19 -0.02 -0.04 3.15 3.17 1o1yA1 PHE 142 HB3 -0.14 -0.04 -0.15 -0.04 3.06 2.69 1o1yA1 PHE 142 HD2 -0.11 0.14 -0.44 -0.04 7.28 6.83 1o1yA1 PHE 142 HE2 0.04 -0.05 -0.28 -0.04 7.38 7.05 1o1yA1 PHE 142 HZ 0.21 -0.07 -0.48 -0.04 7.32 6.95 1o1yA1 ASP 143 H 0.17 0.51 0.16 -0.55 8.40 8.70 1o1yA1 ASP 143 HA 0.12 0.03 0.68 -0.75 4.63 4.71 1o1yA1 ASP 143 HB2 0.14 -0.08 0.08 -0.04 2.71 2.80 1o1yA1 ASP 143 HB3 0.09 0.11 -0.03 -0.04 2.70 2.83 1o1yA1 LEU 144 H 0.06 0.08 0.07 -0.55 8.37 8.02 1o1yA1 LEU 144 HA -0.04 0.12 0.50 -0.75 4.35 4.18 1o1yA1 LEU 144 HB2 0.05 -0.06 0.04 -0.04 1.64 1.63 1o1yA1 LEU 144 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1o1yA1 LEU 144 HG -0.01 0.30 -0.25 -0.04 1.64 1.64 1o1yA1 LEU 144 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.70 1o1yA1 LEU 144 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 1o1yA1 PRO 145 HA -0.10 0.05 0.36 -0.51 4.44 4.24 1o1yA1 PRO 145 HB2 -0.21 -0.11 -0.06 -0.04 2.28 1.86 1o1yA1 PRO 145 HB3 -0.21 0.23 0.04 -0.04 2.02 2.04 1o1yA1 PRO 145 HG2 -0.64 0.03 -0.04 -0.04 2.03 1.34 1o1yA1 PRO 145 HG3 -0.36 0.11 0.03 -0.04 2.03 1.77 1o1yA1 PRO 145 HD2 -0.74 0.02 0.07 -0.04 3.68 3.00 1o1yA1 PRO 145 HD3 -0.51 0.29 0.19 -0.04 3.65 3.58 1o1yA1 ARG 146 H -0.06 0.20 0.16 -0.55 8.46 8.22 1o1yA1 ARG 146 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1o1yA1 ARG 146 HB2 -0.01 0.00 0.15 -0.04 1.90 2.00 1o1yA1 ARG 146 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.88 1o1yA1 ARG 146 HG2 0.02 0.03 -0.15 -0.04 1.67 1.52 1o1yA1 ARG 146 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 1o1yA1 ARG 146 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1o1yA1 ARG 146 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1o1yA1 ARG 147 H -0.04 0.08 -0.15 -0.55 8.46 7.81 1o1yA1 ARG 147 HA 0.11 0.16 0.55 -0.75 4.34 4.40 1o1yA1 ARG 147 HB2 0.06 0.01 0.06 -0.04 1.90 1.99 1o1yA1 ARG 147 HB3 0.50 -0.01 0.12 -0.04 1.80 2.37 1o1yA1 ARG 147 HG2 0.13 0.01 -0.00 -0.04 1.67 1.76 1o1yA1 ARG 147 HG3 0.05 -0.08 -0.06 -0.04 1.67 1.54 1o1yA1 ARG 147 HD2 0.26 0.01 0.01 -0.04 3.22 3.46 1o1yA1 ARG 147 HD3 0.07 -0.02 -0.00 -0.04 3.22 3.23 1o1yA1 ALA 148 H 0.04 0.38 -0.60 -0.55 8.40 7.68 1o1yA1 ALA 148 HA 0.29 0.17 0.53 -0.75 4.34 4.57 1o1yA1 ALA 148 HB3 0.11 -0.02 -0.10 -0.04 1.41 1.36 1o1yA1 THR 149 H 0.21 0.66 0.39 -0.55 8.28 8.98 1o1yA1 THR 149 HA 0.09 0.13 0.90 -0.75 4.39 4.75 1o1yA1 THR 149 HB 0.12 -0.07 0.20 -0.04 4.32 4.52 1o1yA1 THR 149 HG23 0.04 0.02 -0.09 -0.04 1.22 1.16 1o1yA1 ARG 150 H 0.08 0.17 0.13 -0.55 8.46 8.29 1o1yA1 ARG 150 HA 0.19 0.11 0.81 -0.75 4.34 4.69 1o1yA1 ARG 150 HB2 0.08 -0.00 0.13 -0.04 1.90 2.07 1o1yA1 ARG 150 HB3 0.05 -0.00 0.13 -0.04 1.80 1.93 1o1yA1 ARG 150 HG2 0.06 -0.09 -0.23 -0.04 1.67 1.37 1o1yA1 ARG 150 HG3 0.14 0.02 0.18 -0.04 1.67 1.97 1o1yA1 ARG 150 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1o1yA1 ARG 150 HD3 0.07 0.17 0.00 -0.04 3.22 3.42 1o1yA1 VAL 151 H 0.08 0.57 0.33 -0.55 8.24 8.67 1o1yA1 VAL 151 HA -0.20 0.13 0.82 -0.75 4.13 4.12 1o1yA1 VAL 151 HB -0.25 -0.01 -0.18 -0.04 2.12 1.64 1o1yA1 VAL 151 HG13 -0.98 0.00 -0.11 -0.04 0.97 -0.16 1o1yA1 VAL 151 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 1o1yA1 PHE 152 H 0.14 0.33 0.32 -0.55 8.34 8.57 1o1yA1 PHE 152 HA 0.02 0.41 1.04 -0.75 4.62 5.34 1o1yA1 PHE 152 HB2 0.21 -0.13 -0.14 -0.04 3.15 3.04 1o1yA1 PHE 152 HB3 0.10 0.06 -0.06 -0.04 3.06 3.12 1o1yA1 PHE 152 HD2 -0.09 -0.05 -0.28 -0.04 7.28 6.83 1o1yA1 PHE 152 HE2 -0.77 0.04 -0.17 -0.04 7.38 6.45 1o1yA1 PHE 152 HZ -0.42 0.03 -0.11 -0.04 7.32 6.79 1o1yA1 THR 153 H 0.17 0.68 0.36 -0.55 8.28 8.94 1o1yA1 THR 153 HA 0.12 0.18 0.77 -0.75 4.39 4.72 1o1yA1 THR 153 HB 0.07 -0.01 -0.05 -0.04 4.32 4.29 1o1yA1 THR 153 HG23 0.05 0.00 -0.13 -0.04 1.22 1.11 1o1yA1 SER 154 H 0.07 0.46 0.21 -0.55 8.46 8.66 1o1yA1 SER 154 HA 0.09 0.06 0.50 -0.75 4.49 4.39 1o1yA1 SER 154 HB2 0.10 -0.02 0.20 -0.04 3.95 4.19 1o1yA1 SER 154 HB3 0.10 0.12 -0.04 -0.04 3.93 4.07 1o1yA1 GLU 155 H 0.08 0.18 0.11 -0.55 8.60 8.42 1o1yA1 GLU 155 HA 0.01 0.13 0.53 -0.75 4.29 4.21 1o1yA1 GLU 155 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1o1yA1 GLU 155 HB3 0.06 -0.00 0.08 -0.04 1.99 2.08 1o1yA1 GLU 155 HG2 0.00 0.03 -0.09 -0.04 2.34 2.24 1o1yA1 GLU 155 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 1o1yA1 LYS 156 H -0.02 0.05 -0.10 -0.55 8.42 7.81 1o1yA1 LYS 156 HA -0.24 0.17 0.56 -0.75 4.32 4.06 1o1yA1 LYS 156 HB2 -0.11 -0.05 -0.00 -0.04 1.87 1.66 1o1yA1 LYS 156 HB3 -0.63 0.06 -0.08 -0.04 1.79 1.10 1o1yA1 LYS 156 HG2 -0.11 0.10 0.01 -0.04 1.46 1.42 1o1yA1 LYS 156 HG3 -0.02 -0.13 -0.05 -0.04 1.46 1.22 1o1yA1 LYS 156 HD2 0.14 -0.06 -0.03 -0.04 1.69 1.71 1o1yA1 LYS 156 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.46 1o1yA1 LYS 156 HE2 0.04 0.01 -0.13 -0.04 2.99 2.87 1o1yA1 LYS 156 HE3 -0.00 0.13 -0.15 -0.04 2.99 2.92 1o1yA1 TYR 157 H -0.02 0.09 -0.34 -0.55 8.29 7.46 1o1yA1 TYR 157 HA 0.00 0.10 0.77 -0.75 4.56 4.68 1o1yA1 TYR 157 HB2 0.01 -0.01 -0.11 -0.04 3.06 2.92 1o1yA1 TYR 157 HB3 -0.06 0.03 -0.10 -0.04 2.98 2.80 1o1yA1 TYR 157 HD2 0.02 -0.05 -0.10 -0.04 7.15 6.97 1o1yA1 TYR 157 HE2 -0.04 -0.04 -0.10 -0.04 6.85 6.62 1o1yA1 GLU 158 H 0.07 0.18 0.09 -0.55 8.60 8.38 1o1yA1 GLU 158 HA 0.04 0.09 0.44 -0.75 4.29 4.11 1o1yA1 GLU 158 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1o1yA1 GLU 158 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1o1yA1 GLU 158 HG2 0.04 0.01 -0.11 -0.04 2.34 2.24 1o1yA1 GLU 158 HG3 0.03 0.00 0.09 -0.04 2.34 2.43 1o1yA1 ASN 159 H -0.03 0.04 -0.25 -0.55 8.53 7.76 1o1yA1 ASN 159 HA 0.05 0.24 0.99 -0.75 4.76 5.29 1o1yA1 ASN 159 HB2 -0.53 0.06 0.14 -0.04 2.88 2.50 1o1yA1 ASN 159 HB3 -0.12 0.02 -0.09 -0.04 2.79 2.56 1o1yA1 ASN 159 HD21 0.03 -0.11 0.06 -0.04 7.03 6.96 1o1yA1 ASN 159 HD22 -0.10 0.54 0.23 -0.04 7.74 8.37 1o1yA1 GLN 160 H 0.16 0.71 0.28 -0.55 8.47 9.07 1o1yA1 GLN 160 HA 0.10 0.11 0.83 -0.75 4.36 4.64 1o1yA1 GLN 160 HB2 0.27 0.07 -0.47 -0.04 2.15 1.98 1o1yA1 GLN 160 HB3 0.36 -0.08 -0.11 -0.04 2.02 2.15 1o1yA1 GLN 160 HG2 0.13 0.06 -0.47 -0.04 2.40 2.08 1o1yA1 GLN 160 HG3 0.13 0.05 -0.43 -0.04 2.39 2.10 1o1yA1 GLN 160 HE21 0.22 -0.01 -0.12 -0.04 6.97 7.03 1o1yA1 GLN 160 HE22 0.21 -0.08 -0.13 -0.04 7.69 7.65 1o1yA1 GLY 161 H 0.31 0.37 0.30 -0.55 8.43 8.86 1o1yA1 GLY 161 HA2 0.16 0.31 0.60 -0.51 4.01 4.57 1o1yA1 GLY 161 HA3 0.29 0.01 0.50 -0.51 4.01 4.30 1o1yA1 PHE 162 H -0.20 0.69 0.42 -0.55 8.34 8.70 1o1yA1 PHE 162 HA 0.08 0.13 0.89 -0.75 4.62 4.97 1o1yA1 PHE 162 HB2 0.11 0.09 -0.04 -0.04 3.15 3.26 1o1yA1 PHE 162 HB3 0.16 -0.04 -0.20 -0.04 3.06 2.94 1o1yA1 PHE 162 HD2 0.17 -0.03 -0.37 -0.04 7.28 7.01 1o1yA1 PHE 162 HE2 -0.41 0.03 -0.26 -0.04 7.38 6.70 1o1yA1 PHE 162 HZ -0.22 0.07 -0.23 -0.04 7.32 6.89 1o1yA1 VAL 163 H 0.30 0.57 0.35 -0.55 8.24 8.91 1o1yA1 VAL 163 HA 0.15 0.31 1.00 -0.75 4.13 4.84 1o1yA1 VAL 163 HB 0.19 0.00 0.08 -0.04 2.12 2.36 1o1yA1 VAL 163 HG13 0.26 -0.06 -0.16 -0.04 0.97 0.96 1o1yA1 VAL 163 HG23 0.33 -0.03 -0.19 -0.04 0.95 1.02 1o1yA1 TYR 164 H 0.27 0.92 0.12 -0.55 8.29 9.05 1o1yA1 TYR 164 HA 0.13 0.10 0.62 -0.75 4.56 4.65 1o1yA1 TYR 164 HB2 0.19 -0.02 -0.16 -0.04 3.06 3.03 1o1yA1 TYR 164 HB3 0.17 0.02 0.04 -0.04 2.98 3.17 1o1yA1 TYR 164 HD2 0.05 0.05 -0.18 -0.04 7.15 7.02 1o1yA1 TYR 164 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 1o1yA1 GLY 165 H -0.14 0.13 0.07 -0.55 8.43 7.94 1o1yA1 GLY 165 HA2 -0.11 0.03 0.36 -0.51 4.01 3.78 1o1yA1 GLY 165 HA3 -0.18 0.06 0.47 -0.51 4.01 3.85 1o1yA1 LYS 166 H 0.04 0.17 0.19 -0.55 8.42 8.26 1o1yA1 LYS 166 HA 0.26 0.14 0.73 -0.75 4.32 4.69 1o1yA1 LYS 166 HB2 0.05 0.06 -0.10 -0.04 1.87 1.85 1o1yA1 LYS 166 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1o1yA1 LYS 166 HG2 0.17 0.05 -0.01 -0.04 1.46 1.63 1o1yA1 LYS 166 HG3 0.10 -0.19 -0.19 -0.04 1.46 1.15 1o1yA1 LYS 166 HD2 0.04 -0.10 0.01 -0.04 1.69 1.60 1o1yA1 LYS 166 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1o1yA1 LYS 166 HE2 0.02 0.07 0.05 -0.04 2.99 3.10 1o1yA1 LYS 166 HE3 0.05 -0.03 0.05 -0.04 2.99 3.02 1o1yA1 ALA 167 H 0.14 0.49 -0.14 -0.55 8.40 8.34 1o1yA1 ALA 167 HA 0.18 0.25 1.05 -0.75 4.34 5.07 1o1yA1 ALA 167 HB3 0.16 0.01 0.03 -0.04 1.41 1.58 1o1yA1 VAL 168 H 0.11 0.71 0.38 -0.55 8.24 8.89 1o1yA1 VAL 168 HA -0.05 0.18 1.02 -0.75 4.13 4.53 1o1yA1 VAL 168 HB -0.09 0.03 0.20 -0.04 2.12 2.22 1o1yA1 VAL 168 HG13 0.14 -0.03 -0.16 -0.04 0.97 0.89 1o1yA1 VAL 168 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.64 1o1yA1 GLY 169 H -0.70 0.63 0.32 -0.55 8.43 8.13 1o1yA1 GLY 169 HA2 -0.31 0.27 0.99 -0.51 4.01 4.46 1o1yA1 GLY 169 HA3 -0.85 -0.00 0.34 -0.51 4.01 2.99 1o1yA1 LEU 170 H -0.27 0.81 0.32 -0.55 8.37 8.68 1o1yA1 LEU 170 HA -0.34 0.15 1.05 -0.75 4.35 4.45 1o1yA1 LEU 170 HB2 -0.47 0.04 0.13 -0.04 1.64 1.30 1o1yA1 LEU 170 HB3 -1.28 -0.06 0.05 -0.04 1.64 0.31 1o1yA1 LEU 170 HG -0.16 0.00 -0.25 -0.04 1.64 1.19 1o1yA1 LEU 170 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.64 1o1yA1 LEU 170 HD23 -0.27 0.03 -0.05 -0.04 0.89 0.55 1o1yA1 GLN 171 H -0.12 0.81 0.26 -0.55 8.47 8.87 1o1yA1 GLN 171 HA -0.11 -0.00 0.54 -0.75 4.36 4.04 1o1yA1 GLN 171 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 1o1yA1 GLN 171 HB3 0.00 0.02 0.19 -0.04 2.02 2.19 1o1yA1 GLN 171 HG2 -0.72 -0.00 -0.00 -0.04 2.40 1.63 1o1yA1 GLN 171 HG3 -0.59 -0.06 -0.14 -0.04 2.39 1.56 1o1yA1 GLN 171 HE21 -0.09 -0.01 0.07 -0.04 6.97 6.89 1o1yA1 GLN 171 HE22 -0.24 -0.04 0.14 -0.04 7.69 7.52 1o1yA1 PHE 172 H -0.68 0.07 -0.14 -0.55 8.34 7.03 1o1yA1 PHE 172 HA -0.16 0.14 0.60 -0.75 4.62 4.45 1o1yA1 PHE 172 HB2 -0.05 0.01 -0.06 -0.04 3.15 3.00 1o1yA1 PHE 172 HB3 -0.08 -0.01 -0.10 -0.04 3.06 2.82 1o1yA1 PHE 172 HD2 -0.08 -0.01 -0.27 -0.04 7.28 6.88 1o1yA1 PHE 172 HE2 -0.25 -0.00 -0.19 -0.04 7.38 6.89 1o1yA1 PHE 172 HZ -1.60 0.04 -0.14 -0.04 7.32 5.58 1o1yA1 HIS 173 H 0.25 0.72 0.31 -0.55 8.41 9.15 1o1yA1 HIS 173 HA 0.04 0.14 0.82 -0.75 4.63 4.88 1o1yA1 HIS 173 HB2 0.10 0.06 0.19 -0.04 3.26 3.57 1o1yA1 HIS 173 HB3 0.03 -0.16 0.01 -0.04 3.20 3.03 1o1yA1 HIS 173 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.88 1o1yA1 HIS 173 HE1 0.28 -0.03 -0.04 -0.04 7.75 7.92 1o1yA1 ILE 174 H 0.13 0.25 0.17 -0.55 8.25 8.26 1o1yA1 ILE 174 HA 0.20 0.20 0.82 -0.75 4.18 4.65 1o1yA1 ILE 174 HB 0.17 0.03 0.17 -0.04 1.89 2.22 1o1yA1 ILE 174 HG12 0.16 -0.01 -0.01 -0.04 1.49 1.59 1o1yA1 ILE 174 HG13 0.13 0.02 -0.20 -0.04 1.21 1.11 1o1yA1 ILE 174 HG23 0.41 0.02 -0.15 -0.04 0.93 1.17 1o1yA1 ILE 174 HD13 0.38 0.02 -0.10 -0.04 0.88 1.14 1o1yA1 GLU 175 H 0.12 0.04 0.04 -0.55 8.60 8.24 1o1yA1 GLU 175 HA 0.01 0.23 0.75 -0.75 4.29 4.53 1o1yA1 GLU 175 HB2 -0.03 0.13 0.21 -0.04 2.09 2.36 1o1yA1 GLU 175 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1o1yA1 GLU 175 HG2 0.06 -0.10 -0.40 -0.04 2.34 1.86 1o1yA1 GLU 175 HG3 0.06 0.19 -0.17 -0.04 2.34 2.38 1o1yA1 VAL 176 H 0.01 0.11 -0.31 -0.55 8.24 7.49 1o1yA1 VAL 176 HA -0.16 0.06 0.83 -0.75 4.13 4.09 1o1yA1 VAL 176 HB -0.42 0.01 0.08 -0.04 2.12 1.75 1o1yA1 VAL 176 HG13 -0.78 0.00 -0.11 -0.04 0.97 0.04 1o1yA1 VAL 176 HG23 -0.57 -0.01 -0.10 -0.04 0.95 0.23 1o1yA1 GLY 177 H -0.06 0.12 0.06 -0.55 8.43 7.99 1o1yA1 GLY 177 HA2 0.01 0.25 0.66 -0.51 4.01 4.43 1o1yA1 GLY 177 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.79 1o1yA1 ALA 178 H -0.03 0.16 0.05 -0.55 8.40 8.04 1o1yA1 ALA 178 HA -0.03 0.14 0.25 -0.75 4.34 3.95 1o1yA1 ALA 178 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1o1yA1 ARG 179 H -0.02 0.02 -0.09 -0.55 8.46 7.81 1o1yA1 ARG 179 HA -0.00 0.10 0.38 -0.75 4.34 4.06 1o1yA1 ARG 179 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1o1yA1 ARG 179 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 1o1yA1 ARG 179 HG2 0.01 0.02 -0.28 -0.04 1.67 1.37 1o1yA1 ARG 179 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 1o1yA1 ARG 179 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1o1yA1 ARG 179 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1o1yA1 THR 180 H -0.03 -0.01 -0.29 -0.55 8.28 7.41 1o1yA1 THR 180 HA 0.08 0.07 0.29 -0.75 4.39 4.07 1o1yA1 THR 180 HB -0.11 0.04 0.15 -0.04 4.32 4.36 1o1yA1 THR 180 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1o1yA1 LYS 182 HA 0.05 -0.11 0.33 -0.75 4.32 3.84 1o1yA1 LYS 182 HB2 0.02 0.18 0.05 -0.04 1.87 2.08 1o1yA1 LYS 182 HB3 0.03 -0.07 -0.06 -0.04 1.79 1.65 1o1yA1 LYS 182 HG2 0.02 -0.08 0.05 -0.04 1.46 1.41 1o1yA1 LYS 182 HG3 0.01 0.17 0.12 -0.04 1.46 1.72 1o1yA1 LYS 182 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1o1yA1 LYS 182 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1o1yA1 LYS 182 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1o1yA1 LYS 182 HE3 -0.00 -0.04 -0.09 -0.04 2.99 2.82 1o1yA1 ARG 183 H 0.09 0.45 -0.94 -0.55 8.46 7.51 1o1yA1 ARG 183 HA 0.02 0.02 0.59 -0.75 4.34 4.22 1o1yA1 ARG 183 HB2 0.19 0.17 0.20 -0.04 1.90 2.42 1o1yA1 ARG 183 HB3 0.02 -0.09 0.04 -0.04 1.80 1.74 1o1yA1 ARG 183 HG2 0.05 0.20 0.03 -0.04 1.67 1.91 1o1yA1 ARG 183 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1o1yA1 ARG 183 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.15 1o1yA1 ARG 183 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1o1yA1 TRP 184 H 0.40 0.62 0.22 -0.55 7.97 8.66 1o1yA1 TRP 184 HA -0.23 0.03 0.44 -0.75 4.62 4.11 1o1yA1 TRP 184 HB2 0.07 0.04 -0.04 -0.04 3.23 3.26 1o1yA1 TRP 184 HB3 0.18 -0.02 -0.12 -0.04 3.23 3.22 1o1yA1 TRP 184 HD1 -0.05 0.15 0.08 -0.04 7.22 7.36 1o1yA1 TRP 184 HE1 -0.04 0.05 0.04 -0.04 10.20 10.21 1o1yA1 TRP 184 HE3 -0.11 -0.01 -0.10 -0.04 7.59 7.33 1o1yA1 TRP 184 HZ2 -0.09 0.02 -0.06 -0.04 7.44 7.27 1o1yA1 TRP 184 HZ3 -0.24 0.03 -0.07 -0.04 7.13 6.82 1o1yA1 TRP 184 HH2 -0.34 0.03 -0.06 -0.04 7.19 6.78 1o1yA1 ILE 185 H 0.24 0.21 -0.27 -0.55 8.25 7.88 1o1yA1 ILE 185 HA 0.33 0.06 0.33 -0.75 4.18 4.15 1o1yA1 ILE 185 HB 0.17 -0.03 0.01 -0.04 1.89 1.99 1o1yA1 ILE 185 HG12 0.10 0.12 0.06 -0.04 1.49 1.73 1o1yA1 ILE 185 HG13 0.09 0.01 -0.16 -0.04 1.21 1.11 1o1yA1 ILE 185 HG23 0.22 0.01 -0.07 -0.04 0.93 1.05 1o1yA1 ILE 185 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1o1yA1 GLU 186 H 0.06 0.44 -0.28 -0.55 8.60 8.27 1o1yA1 GLU 186 HA 0.03 0.04 0.63 -0.75 4.29 4.24 1o1yA1 GLU 186 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1o1yA1 GLU 186 HB3 -0.02 0.11 0.16 -0.04 1.99 2.20 1o1yA1 GLU 186 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.28 1o1yA1 GLU 186 HG3 -0.04 -0.01 -0.16 -0.04 2.34 2.09 1o1yA1 ALA 187 H -0.18 0.53 -0.11 -0.55 8.40 8.09 1o1yA1 ALA 187 HA -0.24 0.03 0.39 -0.75 4.34 3.76 1o1yA1 ALA 187 HB3 -0.83 -0.00 0.12 -0.04 1.41 0.65 1o1yA1 TYR 188 H -0.07 0.49 -0.36 -0.55 8.29 7.79 1o1yA1 TYR 188 HA 0.04 0.12 0.79 -0.75 4.56 4.76 1o1yA1 TYR 188 HB2 0.29 0.11 0.04 -0.04 3.06 3.46 1o1yA1 TYR 188 HB3 0.26 -0.11 0.14 -0.04 2.98 3.22 1o1yA1 TYR 188 HD2 -0.32 0.04 -0.09 -0.04 7.15 6.73 1o1yA1 TYR 188 HE2 -0.85 -0.00 -0.07 -0.04 6.85 5.89 1o1yA1 LYS 189 H 0.09 0.38 -0.38 -0.55 8.42 7.95 1o1yA1 LYS 189 HA 0.15 0.08 0.38 -0.75 4.32 4.18 1o1yA1 LYS 189 HB2 0.06 0.19 0.23 -0.04 1.87 2.31 1o1yA1 LYS 189 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 1o1yA1 LYS 189 HG2 0.06 -0.05 -0.18 -0.04 1.46 1.25 1o1yA1 LYS 189 HG3 0.07 -0.05 0.03 -0.04 1.46 1.47 1o1yA1 LYS 189 HD2 0.04 0.04 0.05 -0.04 1.69 1.78 1o1yA1 LYS 189 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1o1yA1 LYS 189 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1o1yA1 LYS 189 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1o1yA1 ASP 190 H 0.10 0.16 -0.14 -0.55 8.40 7.98 1o1yA1 ASP 190 HA 0.07 0.11 0.52 -0.75 4.63 4.58 1o1yA1 ASP 190 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 1o1yA1 ASP 190 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1o1yA1 GLU 191 H 0.17 0.12 -0.17 -0.55 8.60 8.18 1o1yA1 GLU 191 HA 0.11 0.06 0.52 -0.75 4.29 4.23 1o1yA1 GLU 191 HB2 0.16 -0.01 0.09 -0.04 2.09 2.28 1o1yA1 GLU 191 HB3 0.32 0.11 0.11 -0.04 1.99 2.50 1o1yA1 GLU 191 HG2 0.23 0.03 -0.35 -0.04 2.34 2.20 1o1yA1 GLU 191 HG3 0.15 -0.01 -0.00 -0.04 2.34 2.43 1o1yA1 LEU 192 H 0.25 0.61 -0.07 -0.55 8.37 8.61 1o1yA1 LEU 192 HA 0.08 0.02 0.49 -0.75 4.35 4.19 1o1yA1 LEU 192 HB2 0.18 0.10 0.13 -0.04 1.64 2.00 1o1yA1 LEU 192 HB3 0.11 0.11 0.03 -0.04 1.64 1.85 1o1yA1 LEU 192 HG 0.47 0.09 -0.00 -0.04 1.64 2.15 1o1yA1 LEU 192 HD13 0.36 -0.01 -0.11 -0.04 0.93 1.12 1o1yA1 LEU 192 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1o1yA1 GLU 193 H 0.10 0.47 -0.14 -0.55 8.60 8.48 1o1yA1 GLU 193 HA 0.05 0.02 0.39 -0.75 4.29 4.00 1o1yA1 GLU 193 HB2 0.06 0.05 0.20 -0.04 2.09 2.35 1o1yA1 GLU 193 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1o1yA1 GLU 193 HG2 0.05 -0.05 0.05 -0.04 2.34 2.34 1o1yA1 GLU 193 HG3 0.07 0.23 0.13 -0.04 2.34 2.72 1o1yA1 LYS 194 H 0.06 0.59 -0.10 -0.55 8.42 8.43 1o1yA1 LYS 194 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 1o1yA1 LYS 194 HB2 0.05 0.01 0.16 -0.04 1.87 2.04 1o1yA1 LYS 194 HB3 0.05 0.10 0.19 -0.04 1.79 2.09 1o1yA1 LYS 194 HG2 0.03 0.01 -0.13 -0.04 1.46 1.33 1o1yA1 LYS 194 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1o1yA1 LYS 194 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1o1yA1 LYS 194 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1o1yA1 LYS 194 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1o1yA1 LYS 194 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1o1yA1 LYS 195 H 0.04 0.42 -0.32 -0.55 8.42 8.00 1o1yA1 LYS 195 HA 0.01 0.06 0.39 -0.75 4.32 4.03 1o1yA1 LYS 195 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 1o1yA1 LYS 195 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.76 1o1yA1 LYS 195 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1o1yA1 LYS 195 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1o1yA1 LYS 195 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.55 1o1yA1 LYS 195 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 1o1yA1 LYS 195 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1o1yA1 LYS 195 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1o1yA1 LYS 196 H 0.02 0.33 -0.58 -0.55 8.42 7.64 1o1yA1 LYS 196 HA 0.02 0.00 0.30 -0.75 4.32 3.89 1o1yA1 LYS 196 HB2 0.01 0.09 -0.07 -0.04 1.87 1.86 1o1yA1 LYS 196 HB3 0.01 -0.11 0.16 -0.04 1.79 1.81 1o1yA1 LYS 196 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1o1yA1 LYS 196 HG3 0.01 0.16 -0.15 -0.04 1.46 1.45 1o1yA1 LYS 196 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1o1yA1 LYS 196 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1o1yA1 LYS 196 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1o1yA1 LYS 196 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1o1yA1 ILE 197 H 0.02 0.55 -0.05 -0.55 8.25 8.23 1o1yA1 ILE 197 HA -0.00 0.10 0.78 -0.75 4.18 4.31 1o1yA1 ILE 197 HB -0.02 -0.05 0.07 -0.04 1.89 1.84 1o1yA1 ILE 197 HG12 -0.05 0.04 -0.07 -0.04 1.49 1.38 1o1yA1 ILE 197 HG13 -0.04 0.11 -0.36 -0.04 1.21 0.88 1o1yA1 ILE 197 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.67 1o1yA1 ILE 197 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.60 1o1yA1 ASP 198 H 0.02 0.17 0.11 -0.55 8.40 8.15 1o1yA1 ASP 198 HA 0.04 0.17 0.45 -0.75 4.63 4.53 1o1yA1 ASP 198 HB2 0.02 0.14 0.12 -0.04 2.71 2.95 1o1yA1 ASP 198 HB3 0.03 -0.07 0.21 -0.04 2.70 2.82 1o1yA1 PRO 199 HA 0.11 0.08 0.34 -0.51 4.44 4.46 1o1yA1 PRO 199 HB2 0.08 0.03 -0.04 -0.04 2.28 2.31 1o1yA1 PRO 199 HB3 0.12 0.08 0.07 -0.04 2.02 2.25 1o1yA1 PRO 199 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 1o1yA1 PRO 199 HG3 0.08 0.12 0.09 -0.04 2.03 2.27 1o1yA1 PRO 199 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 1o1yA1 PRO 199 HD3 0.06 0.47 0.33 -0.04 3.65 4.47 1o1yA1 ARG 200 H 0.04 0.17 -0.14 -0.55 8.46 7.98 1o1yA1 ARG 200 HA 0.03 0.10 0.41 -0.75 4.34 4.12 1o1yA1 LEU 201 H 0.03 0.16 -0.25 -0.55 8.37 7.77 1o1yA1 LEU 201 HA -0.01 0.07 0.46 -0.75 4.35 4.12 1o1yA1 LEU 201 HB2 0.04 0.13 0.10 -0.04 1.64 1.86 1o1yA1 LEU 201 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1o1yA1 LEU 201 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 1o1yA1 LEU 201 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 1o1yA1 LEU 201 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.78 1o1yA1 LEU 202 H 0.11 0.39 -0.10 -0.55 8.37 8.23 1o1yA1 LEU 202 HA 0.41 0.02 0.52 -0.75 4.35 4.55 1o1yA1 LEU 202 HB2 0.15 0.14 0.05 -0.04 1.64 1.94 1o1yA1 LEU 202 HB3 0.20 -0.02 -0.06 -0.04 1.64 1.72 1o1yA1 LEU 202 HG 0.13 0.16 -0.05 -0.04 1.64 1.84 1o1yA1 LEU 202 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.95 1o1yA1 LEU 202 HD23 0.25 0.00 -0.02 -0.04 0.89 1.09 1o1yA1 LEU 203 H 0.07 0.44 -0.30 -0.55 8.37 8.03 1o1yA1 LEU 203 HA 0.03 0.08 0.41 -0.75 4.35 4.12 1o1yA1 LEU 203 HB2 0.04 0.04 0.09 -0.04 1.64 1.76 1o1yA1 LEU 203 HB3 0.02 0.08 0.16 -0.04 1.64 1.86 1o1yA1 LEU 203 HG -0.01 -0.04 -0.19 -0.04 1.64 1.36 1o1yA1 LEU 203 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1o1yA1 LEU 203 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1o1yA1 GLU 204 H -0.02 0.55 0.02 -0.55 8.60 8.60 1o1yA1 GLU 204 HA -0.07 0.02 0.43 -0.75 4.29 3.92 1o1yA1 GLU 204 HB2 -0.06 0.04 0.20 -0.04 2.09 2.23 1o1yA1 GLU 204 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 1o1yA1 GLU 204 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.28 1o1yA1 GLU 204 HG3 -0.03 0.09 0.10 -0.04 2.34 2.46 1o1yA1 THR 205 H -0.17 0.60 -0.17 -0.55 8.28 7.99 1o1yA1 THR 205 HA -0.42 0.02 0.47 -0.75 4.39 3.70 1o1yA1 THR 205 HB -0.95 0.10 0.08 -0.04 4.32 3.51 1o1yA1 THR 205 HG23 -1.32 -0.02 -0.08 -0.04 1.22 -0.23 1o1yA1 ALA 206 H -0.15 0.50 -0.25 -0.55 8.40 7.95 1o1yA1 ALA 206 HA -0.13 0.04 0.40 -0.75 4.34 3.90 1o1yA1 ALA 206 HB3 0.08 0.02 -0.10 -0.04 1.41 1.37 1o1yA1 GLU 207 H -0.12 0.62 -0.17 -0.55 8.60 8.39 1o1yA1 GLU 207 HA -0.07 -0.09 0.48 -0.75 4.29 3.85 1o1yA1 GLU 207 HB2 -0.09 0.17 0.18 -0.04 2.09 2.31 1o1yA1 GLU 207 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 1o1yA1 GLU 207 HG2 -0.04 -0.11 0.06 -0.04 2.34 2.21 1o1yA1 GLU 207 HG3 -0.05 0.20 0.10 -0.04 2.34 2.55 1o1yA1 ARG 208 H -0.21 0.41 -0.18 -0.55 8.46 7.93 1o1yA1 ARG 208 HA -0.12 0.04 0.43 -0.75 4.34 3.95 1o1yA1 ARG 208 HB2 -0.17 0.04 0.13 -0.04 1.90 1.86 1o1yA1 ARG 208 HB3 -0.26 0.07 0.10 -0.04 1.80 1.66 1o1yA1 ARG 208 HG2 -0.13 -0.01 -0.02 -0.04 1.67 1.46 1o1yA1 ARG 208 HG3 -0.10 -0.02 0.12 -0.04 1.67 1.62 1o1yA1 ARG 208 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 1o1yA1 ARG 208 HD3 -0.13 -0.01 -0.00 -0.04 3.22 3.04 1o1yA1 GLU 209 H -0.30 0.50 -0.13 -0.55 8.60 8.12 1o1yA1 GLU 209 HA -0.14 0.09 0.69 -0.75 4.29 4.18 1o1yA1 GLU 209 HB2 -0.43 0.09 0.06 -0.04 2.09 1.76 1o1yA1 GLU 209 HB3 -0.11 -0.04 0.08 -0.04 1.99 1.89 1o1yA1 GLU 209 HG2 -0.64 0.15 0.03 -0.04 2.34 1.84 1o1yA1 GLU 209 HG3 -0.84 -0.04 -0.08 -0.04 2.34 1.34 1o1yA1 GLU 210 H -0.09 0.40 -0.16 -0.55 8.60 8.20 1o1yA1 GLU 210 HA 0.01 0.07 0.16 -0.75 4.29 3.77 1o1yA1 GLU 210 HB2 -0.02 -0.09 0.09 -0.04 2.09 2.03 1o1yA1 GLU 210 HB3 -0.02 0.08 0.21 -0.04 1.99 2.21 1o1yA1 GLU 210 HG2 -0.06 0.28 0.18 -0.04 2.34 2.71 1o1yA1 GLU 210 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.22 1o1yA1 LYS 211 H -0.05 0.22 -0.19 -0.55 8.42 7.85 1o1yA1 LYS 211 HA -0.03 0.07 0.48 -0.75 4.32 4.08 1o1yA1 LYS 211 HB2 -0.04 0.01 0.10 -0.04 1.87 1.91 1o1yA1 LYS 211 HB3 -0.04 0.04 0.10 -0.04 1.79 1.85 1o1yA1 LYS 211 HG2 -0.03 0.02 -0.20 -0.04 1.46 1.20 1o1yA1 LYS 211 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1o1yA1 LYS 211 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1o1yA1 LYS 211 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1o1yA1 LYS 211 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1o1yA1 LYS 211 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1o1yA1 VAL 212 H -0.04 0.18 -0.10 -0.55 8.24 7.73 1o1yA1 VAL 212 HA -0.04 0.06 0.43 -0.75 4.13 3.84 1o1yA1 VAL 212 HB -0.03 0.10 0.20 -0.04 2.12 2.36 1o1yA1 VAL 212 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1o1yA1 VAL 212 HG23 -0.03 -0.00 0.08 -0.04 0.95 0.96 1o1yA1 LEU 213 H -0.01 0.54 -0.06 -0.55 8.37 8.30 1o1yA1 LEU 213 HA -0.01 0.02 0.38 -0.75 4.35 3.98 1o1yA1 LEU 213 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1o1yA1 LEU 213 HB3 0.09 0.14 0.09 -0.04 1.64 1.91 1o1yA1 LEU 213 HG 0.08 0.05 0.10 -0.04 1.64 1.83 1o1yA1 LEU 213 HD13 0.34 -0.01 0.01 -0.04 0.93 1.22 1o1yA1 LEU 213 HD23 0.12 0.02 0.06 -0.04 0.89 1.05 1o1yA1 LYS 214 H -0.01 0.61 -0.11 -0.55 8.42 8.35 1o1yA1 LYS 214 HA -0.02 0.02 0.45 -0.75 4.32 4.01 1o1yA1 LYS 214 HB2 -0.03 0.05 0.16 -0.04 1.87 2.02 1o1yA1 LYS 214 HB3 -0.03 0.07 0.13 -0.04 1.79 1.91 1o1yA1 LYS 214 HG2 -0.05 0.00 -0.10 -0.04 1.46 1.27 1o1yA1 LYS 214 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 1o1yA1 LYS 214 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 1o1yA1 LYS 214 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.59 1o1yA1 LYS 214 HE2 -0.07 0.04 -0.08 -0.04 2.99 2.84 1o1yA1 LYS 214 HE3 -0.08 -0.08 -0.06 -0.04 2.99 2.73 1o1yA1 GLY 215 H -0.04 0.51 -0.18 -0.55 8.43 8.17 1o1yA1 GLY 215 HA2 -0.04 0.00 0.48 -0.51 4.01 3.94 1o1yA1 GLY 215 HA3 -0.04 0.07 0.32 -0.51 4.01 3.86 1o1yA1 LEU 216 H -0.11 0.50 -0.08 -0.55 8.37 8.13 1o1yA1 LEU 216 HA -0.19 0.04 0.47 -0.75 4.35 3.92 1o1yA1 LEU 216 HB2 -0.30 0.09 0.16 -0.04 1.64 1.55 1o1yA1 LEU 216 HB3 -1.33 -0.04 -0.01 -0.04 1.64 0.22 1o1yA1 LEU 216 HG -0.21 0.14 0.07 -0.04 1.64 1.60 1o1yA1 LEU 216 HD13 -0.31 -0.03 -0.03 -0.04 0.93 0.52 1o1yA1 LEU 216 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.33 1o1yA1 LEU 217 H -0.02 0.60 -0.10 -0.55 8.37 8.30 1o1yA1 LEU 217 HA 0.16 -0.00 0.37 -0.75 4.35 4.12 1o1yA1 LEU 217 HB2 0.06 0.07 0.07 -0.04 1.64 1.80 1o1yA1 LEU 217 HB3 0.00 0.09 0.19 -0.04 1.64 1.88 1o1yA1 LEU 217 HG -0.01 -0.00 -0.15 -0.04 1.64 1.44 1o1yA1 LEU 217 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 1o1yA1 LEU 217 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 1o1yA1 ARG 218 H -0.01 0.59 -0.13 -0.55 8.46 8.35 1o1yA1 ARG 218 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 1o1yA1 ARG 218 HB2 -0.02 0.18 0.20 -0.04 1.90 2.21 1o1yA1 ARG 218 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.66 1o1yA1 ARG 218 HG2 -0.10 -0.06 0.05 -0.04 1.67 1.52 1o1yA1 ARG 218 HG3 -0.06 0.10 0.07 -0.04 1.67 1.75 1o1yA1 ARG 218 HD2 -0.04 0.01 0.01 -0.04 3.22 3.15 1o1yA1 ARG 218 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.10 1o1yA1 SER 219 H 0.03 0.43 -0.24 -0.55 8.46 8.13 1o1yA1 SER 219 HA 0.07 -0.01 0.36 -0.75 4.49 4.16 1o1yA1 SER 219 HB2 0.11 0.00 0.15 -0.04 3.95 4.17 1o1yA1 SER 219 HB3 0.13 0.00 -0.04 -0.04 3.93 3.97 1o1yA1 LEU 220 H 0.19 0.60 -0.03 -0.55 8.37 8.58 1o1yA1 LEU 220 HA -0.02 0.18 0.59 -0.75 4.35 4.35 1o1yA1 LEU 220 HB2 0.19 -0.03 0.09 -0.04 1.64 1.85 1o1yA1 LEU 220 HB3 0.14 0.04 0.15 -0.04 1.64 1.92 1o1yA1 LEU 220 HG -0.13 0.05 -0.29 -0.04 1.64 1.22 1o1yA1 LEU 220 HD13 -0.81 -0.01 -0.06 -0.04 0.93 0.02 1o1yA1 LEU 220 HD23 0.05 -0.04 -0.09 -0.04 0.89 0.77 1o1yA1 LEU 221 H 0.09 0.54 -0.15 -0.55 8.37 8.30 1o1yA1 LEU 221 HA 0.11 0.03 0.30 -0.75 4.35 4.03 1o1yA1 LEU 221 HB2 0.14 0.04 0.14 -0.04 1.64 1.92 1o1yA1 LEU 221 HB3 0.49 -0.03 -0.02 -0.04 1.64 2.03 1o1yA1 LEU 221 HG 0.11 0.08 0.04 -0.04 1.64 1.83 1o1yA1 LEU 221 HD13 0.15 -0.04 -0.11 -0.04 0.93 0.88 1o1yA1 LEU 221 HD23 0.24 -0.02 -0.07 -0.04 0.89 1.01 1o1yA1 GLU 222 H 0.13 0.54 -0.11 -0.55 8.60 8.62 1o1yA1 GLU 222 HA 0.32 -0.00 0.32 -0.75 4.29 4.17 1o1yA1 GLU 222 HB2 0.10 0.07 0.13 -0.04 2.09 2.35 1o1yA1 GLU 222 HB3 0.12 -0.09 -0.03 -0.04 1.99 1.95 1o1yA1 GLU 222 HG2 0.11 -0.05 0.00 -0.04 2.34 2.36 1o1yA1 GLU 222 HG3 0.06 0.09 0.08 -0.04 2.34 2.53 1o1yA1 ARG 223 H 0.10 0.46 -0.28 -0.55 8.46 8.20 1o1yA1 ARG 223 HA 0.13 -0.04 0.39 -0.75 4.34 4.06 1o1yA1 ARG 223 HB2 0.13 0.24 0.25 -0.04 1.90 2.48 1o1yA1 ARG 223 HB3 0.34 -0.14 0.13 -0.04 1.80 2.09 1o1yA1 ARG 223 HG2 0.11 -0.10 0.02 -0.04 1.67 1.66 1o1yA1 ARG 223 HG3 0.11 -0.03 0.03 -0.04 1.67 1.73 1o1yA1 ARG 223 HD2 0.11 0.12 -0.01 -0.04 3.22 3.40 1o1yA1 ARG 223 HD3 0.11 0.14 0.10 -0.04 3.22 3.53 1o1yA1 VAL 225 HA -0.11 -0.00 0.32 -0.75 4.13 3.59 1o1yA1 VAL 225 HB -0.34 -0.08 0.08 -0.04 2.12 1.74 1o1yA1 VAL 225 HG13 -0.41 0.02 0.00 -0.04 0.97 0.54 1o1yA1 VAL 225 HG23 -0.11 0.00 -0.12 -0.04 0.95 0.68 1o1yA1 GLU 226 H 0.06 0.36 -1.42 -0.55 8.60 7.05 1o1yA1 GLU 226 HA 0.06 -0.11 0.23 -0.75 4.29 3.72 1o1yA1 GLU 226 HB2 0.09 0.22 0.13 -0.04 2.09 2.49 1o1yA1 GLU 226 HB3 0.09 0.05 0.14 -0.04 1.99 2.23 1o1yA1 GLU 226 HG2 0.07 -0.12 -0.21 -0.04 2.34 2.04 1o1yA1 GLU 226 HG3 0.08 -0.06 0.02 -0.04 2.34 2.34 1o1yA1 SER 227 H 0.08 0.07 0.11 -0.55 8.46 8.18 1o1yA1 SER 227 HA 0.01 0.23 0.68 -0.75 4.49 4.65 1o1yA1 SER 227 HB2 -0.11 -0.02 0.11 -0.04 3.95 3.89 1o1yA1 SER 227 HB3 0.00 0.17 0.02 -0.04 3.93 4.08