============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 -29.493 41.958 40.567 -99.200 -91.000 HIS 24 0.900 -19.832 55.443 24.203 -99.200 -91.000 TYR 27 0.840 -16.785 52.522 29.508 -99.200 -91.000 PHE 28 1.000 -11.919 52.003 27.755 -99.200 -91.000 TYR 39 0.840 -35.245 67.109 34.625 -99.200 -91.000 HIS 41 0.900 -30.933 57.448 31.639 -99.200 -91.000 PHE 49 1.000 -32.328 48.750 23.475 -99.200 -91.000 TYR 52 0.840 -30.684 52.387 24.417 -99.200 -91.000 TYR 56 0.840 -26.110 59.667 33.417 -99.200 -91.000 HIS 67 0.900 -39.011 38.405 34.956 -99.200 -91.000 TYR 77 0.840 -37.198 41.991 22.416 -99.200 -91.000 TYR 80 0.840 -36.085 39.685 29.206 -99.200 -91.000 TYR 81 0.840 -28.653 36.690 27.340 -99.200 -91.000 TYR 83 0.840 -26.404 41.596 30.207 -99.200 -91.000 PHE 92 1.000 -23.345 60.115 39.545 -99.200 -91.000 TYR 101 0.840 -37.741 69.867 41.424 -99.200 -91.000 HIS 104 0.900 -41.291 57.945 34.541 -99.200 -91.000 TYR 106 0.840 -43.643 55.756 39.067 -99.200 -91.000 TYR 118 0.840 -17.741 41.461 28.788 -99.200 -91.000 TYR 122 0.840 -21.234 38.078 40.417 -99.200 -91.000 TRP 124 1.040 -24.431 36.236 30.915 -99.200 -91.000 TRP6 124 1.020 -22.285 37.224 30.703 -99.200 -91.000 TYR 125 0.840 -29.861 35.650 37.600 -99.200 -91.000 PHE 129 1.000 -39.685 30.209 24.849 -99.200 -91.000 HIS 137 0.900 -25.717 30.931 31.933 -99.200 -91.000 TYR 142 0.840 -17.102 41.149 39.539 -99.200 -91.000 TYR 146 0.840 -11.196 49.312 40.138 -99.200 -91.000 TYR 147 0.840 -15.324 47.061 38.588 -99.200 -91.000 TYR 159 0.840 -27.242 66.576 45.571 -99.200 -91.000 PHE 164 1.000 -32.604 69.191 38.461 -99.200 -91.000 HIS 168 0.900 -36.270 71.967 37.140 -99.200 -91.000 TRP 171 1.040 -30.017 74.019 37.379 -99.200 -91.000 TRP6 171 1.020 -28.366 72.555 38.245 -99.200 -91.000 TRP 176 1.040 -30.591 69.357 42.717 -99.200 -91.000 TRP6 176 1.020 -32.672 69.185 43.840 -99.200 -91.000 HIS 178 0.900 -26.014 75.019 49.184 -99.200 -91.000 HIS 179 0.900 -23.442 70.405 45.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1htlA1 ARG 4 HA -0.16 0.03 0.31 -0.75 4.34 3.76 1htlA1 ARG 4 HB2 -0.21 -0.10 -0.07 -0.04 1.90 1.47 1htlA1 ARG 4 HB3 -0.31 0.00 -0.02 -0.04 1.80 1.42 1htlA1 ARG 4 HG2 -0.23 -0.00 -0.04 -0.04 1.67 1.36 1htlA1 ARG 4 HG3 -0.19 -0.02 0.00 -0.04 1.67 1.43 1htlA1 ARG 4 HD2 -0.21 -0.05 -0.11 -0.04 3.22 2.81 1htlA1 ARG 4 HD3 -0.61 -0.02 -0.17 -0.04 3.22 2.37 1htlA1 LEU 5 H -0.29 0.65 0.30 -0.55 8.37 8.49 1htlA1 LEU 5 HA -0.24 0.21 0.89 -0.75 4.35 4.46 1htlA1 LEU 5 HB2 -0.08 -0.04 -0.07 -0.04 1.64 1.40 1htlA1 LEU 5 HB3 -0.03 0.02 0.04 -0.04 1.64 1.62 1htlA1 LEU 5 HG -0.08 -0.02 -0.42 -0.04 1.64 1.08 1htlA1 LEU 5 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 1htlA1 LEU 5 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 1htlA1 TYR 6 H 0.09 0.55 0.33 -0.55 8.29 8.70 1htlA1 TYR 6 HA 0.15 0.62 1.11 -0.75 4.56 5.68 1htlA1 TYR 6 HB2 0.10 -0.04 -0.09 -0.04 3.06 2.99 1htlA1 TYR 6 HB3 0.15 -0.06 -0.10 -0.04 2.98 2.93 1htlA1 TYR 6 HD2 0.13 -0.02 -0.39 -0.04 7.15 6.83 1htlA1 TYR 6 HE2 0.11 0.07 -0.18 -0.04 6.85 6.80 1htlA1 ARG 7 H 0.31 0.30 0.24 -0.55 8.46 8.76 1htlA1 ARG 7 HA 0.18 0.00 0.66 -0.75 4.34 4.43 1htlA1 ARG 7 HB2 0.14 0.08 0.14 -0.04 1.90 2.23 1htlA1 ARG 7 HB3 0.19 -0.04 0.01 -0.04 1.80 1.92 1htlA1 ARG 7 HG2 0.18 0.06 -0.49 -0.04 1.67 1.39 1htlA1 ARG 7 HG3 0.12 -0.01 0.06 -0.04 1.67 1.80 1htlA1 ARG 7 HD2 0.12 0.29 -0.03 -0.04 3.22 3.56 1htlA1 ARG 7 HD3 0.11 -0.12 -0.10 -0.04 3.22 3.07 1htlA1 ALA 8 H 0.13 0.14 0.17 -0.55 8.40 8.29 1htlA1 ALA 8 HA 0.26 0.33 0.79 -0.75 4.34 4.97 1htlA1 ALA 8 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1htlA1 ASP 9 H 0.24 0.50 0.38 -0.55 8.40 8.97 1htlA1 ASP 9 HA -0.10 0.09 0.58 -0.75 4.63 4.46 1htlA1 ASP 9 HB2 0.23 0.11 -0.34 -0.04 2.71 2.66 1htlA1 ASP 9 HB3 0.35 0.04 0.03 -0.04 2.70 3.07 1htlA1 SER 10 H -0.34 0.24 0.20 -0.55 8.46 8.01 1htlA1 SER 10 HA 0.01 0.13 0.77 -0.75 4.49 4.65 1htlA1 SER 10 HB2 -0.01 0.04 0.22 -0.04 3.95 4.16 1htlA1 SER 10 HB3 -0.68 0.05 0.17 -0.04 3.93 3.43 1htlA1 ARG 11 H 0.06 0.01 -0.22 -0.55 8.46 7.76 1htlA1 ARG 11 HA 0.04 0.13 0.55 -0.75 4.34 4.31 1htlA1 ARG 11 HB2 0.05 -0.02 0.06 -0.04 1.90 1.95 1htlA1 ARG 11 HB3 -0.01 0.01 -0.09 -0.04 1.80 1.67 1htlA1 ARG 11 HG2 0.10 0.03 -0.02 -0.04 1.67 1.75 1htlA1 ARG 11 HG3 0.18 -0.06 0.01 -0.04 1.67 1.76 1htlA1 ARG 11 HD2 0.05 0.02 -0.05 -0.04 3.22 3.19 1htlA1 ARG 11 HD3 0.17 0.05 -0.02 -0.04 3.22 3.37 1htlA1 PRO 12 HA -0.73 0.18 0.41 -0.51 4.44 3.79 1htlA1 PRO 12 HB2 -0.19 -0.09 0.00 -0.04 2.28 1.96 1htlA1 PRO 12 HB3 -0.03 0.13 0.08 -0.04 2.02 2.15 1htlA1 PRO 12 HG2 -0.09 -0.21 0.12 -0.04 2.03 1.81 1htlA1 PRO 12 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 1htlA1 PRO 12 HD2 -0.01 0.06 0.27 -0.04 3.68 3.96 1htlA1 PRO 12 HD3 0.04 0.42 0.32 -0.04 3.65 4.38 1htlA1 PRO 13 HA -0.63 0.09 0.28 -0.51 4.44 3.66 1htlA1 PRO 13 HB2 -0.53 0.02 -0.03 -0.04 2.28 1.70 1htlA1 PRO 13 HB3 -1.66 0.07 0.03 -0.04 2.02 0.41 1htlA1 PRO 13 HG2 -1.34 0.07 0.01 -0.04 2.03 0.73 1htlA1 PRO 13 HG3 -2.13 0.09 0.01 -0.04 2.03 -0.04 1htlA1 PRO 13 HD2 -0.79 0.11 0.13 -0.04 3.68 3.09 1htlA1 PRO 13 HD3 -2.05 0.20 0.16 -0.04 3.65 1.93 1htlA1 ASP 14 H -0.24 0.10 -0.39 -0.55 8.40 7.33 1htlA1 ASP 14 HA -0.13 0.20 0.89 -0.75 4.63 4.83 1htlA1 ASP 14 HB2 -0.07 0.05 -0.00 -0.04 2.71 2.64 1htlA1 ASP 14 HB3 -0.06 0.05 0.03 -0.04 2.70 2.68 1htlA1 GLU 15 H -0.16 0.36 -0.00 -0.55 8.60 8.25 1htlA1 GLU 15 HA -0.09 0.12 0.53 -0.75 4.29 4.10 1htlA1 GLU 15 HB2 -0.06 -0.05 0.11 -0.04 2.09 2.05 1htlA1 GLU 15 HB3 -0.08 0.09 0.05 -0.04 1.99 2.02 1htlA1 GLU 15 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 1htlA1 GLU 15 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1htlA1 ILE 16 H -0.18 0.38 -0.14 -0.55 8.25 7.76 1htlA1 ILE 16 HA -0.13 0.20 0.28 -0.75 4.18 3.77 1htlA1 ILE 16 HB -0.21 0.00 -0.14 -0.04 1.89 1.51 1htlA1 ILE 16 HG12 -0.55 0.02 -0.19 -0.04 1.49 0.74 1htlA1 ILE 16 HG13 -0.20 0.01 -0.38 -0.04 1.21 0.61 1htlA1 ILE 16 HG23 0.16 -0.00 -0.24 -0.04 0.93 0.80 1htlA1 ILE 16 HD13 -0.14 0.02 -0.23 -0.04 0.88 0.49 1htlA1 LYS 17 H -0.28 0.17 -0.54 -0.55 8.42 7.22 1htlA1 LYS 17 HA -1.34 0.02 0.29 -0.75 4.32 2.54 1htlA1 LYS 17 HB2 -0.42 0.14 0.13 -0.04 1.87 1.67 1htlA1 LYS 17 HB3 -0.27 0.08 0.05 -0.04 1.79 1.61 1htlA1 LYS 17 HG2 -0.35 0.00 -0.04 -0.04 1.46 1.03 1htlA1 LYS 17 HG3 -0.67 -0.04 0.02 -0.04 1.46 0.74 1htlA1 LYS 17 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1htlA1 LYS 17 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.52 1htlA1 LYS 17 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 1htlA1 LYS 17 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1htlA1 ARG 18 H -0.20 0.23 -0.53 -0.55 8.46 7.40 1htlA1 ARG 18 HA -0.13 0.03 0.47 -0.75 4.34 3.95 1htlA1 ARG 18 HB2 -0.11 0.25 0.25 -0.04 1.90 2.25 1htlA1 ARG 18 HB3 -0.09 0.10 0.02 -0.04 1.80 1.79 1htlA1 ARG 18 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1htlA1 ARG 18 HG3 -0.07 -0.04 0.08 -0.04 1.67 1.61 1htlA1 ARG 18 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.10 1htlA1 ARG 18 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 1htlA1 SER 19 H -0.16 0.29 -0.31 -0.55 8.46 7.74 1htlA1 SER 19 HA -0.09 0.15 0.89 -0.75 4.49 4.68 1htlA1 SER 19 HB2 -0.09 0.11 0.18 -0.04 3.95 4.10 1htlA1 SER 19 HB3 -0.08 0.11 0.28 -0.04 3.93 4.20 1htlA1 GLY 20 H -0.20 0.30 -0.28 -0.55 8.43 7.70 1htlA1 GLY 20 HA2 -0.13 0.01 0.36 -0.51 4.01 3.74 1htlA1 GLY 20 HA3 -0.13 0.01 0.82 -0.51 4.01 4.20 1htlA1 GLY 21 H -0.12 0.27 -0.14 -0.55 8.43 7.89 1htlA1 GLY 21 HA2 0.07 -0.06 0.15 -0.51 4.01 3.67 1htlA1 GLY 21 HA3 -0.11 0.32 0.73 -0.51 4.01 4.43 1htlA1 LEU 22 H -0.11 0.33 0.07 -0.55 8.37 8.12 1htlA1 LEU 22 HA -0.09 0.05 0.58 -0.75 4.35 4.13 1htlA1 LEU 22 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.62 1htlA1 LEU 22 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.56 1htlA1 LEU 22 HG -0.38 -0.07 -0.09 -0.04 1.64 1.06 1htlA1 LEU 22 HD13 -0.28 0.01 -0.08 -0.04 0.93 0.53 1htlA1 LEU 22 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.53 1htlA1 MET 23 H 0.01 0.17 0.08 -0.55 8.47 8.18 1htlA1 MET 23 HA 0.08 0.15 0.67 -0.75 4.52 4.65 1htlA1 MET 23 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.07 1htlA1 MET 23 HB3 0.10 0.14 -0.18 -0.04 2.03 2.05 1htlA1 MET 23 HG2 -0.03 0.03 -0.34 -0.04 2.63 2.25 1htlA1 MET 23 HG3 -0.07 0.08 -0.52 -0.04 2.56 2.01 1htlA1 MET 23 HE3 -0.08 -0.07 -0.74 -0.04 2.10 1.18 1htlA1 PRO 24 HA -0.05 0.19 0.35 -0.51 4.44 4.42 1htlA1 PRO 24 HB2 -0.11 0.00 -0.08 -0.04 2.28 2.06 1htlA1 PRO 24 HB3 -0.11 -0.13 -0.10 -0.04 2.02 1.64 1htlA1 PRO 24 HG2 -0.08 0.06 -0.38 -0.04 2.03 1.58 1htlA1 PRO 24 HG3 -0.03 -0.01 -0.44 -0.04 2.03 1.51 1htlA1 PRO 24 HD2 0.19 0.13 0.04 -0.04 3.68 3.99 1htlA1 PRO 24 HD3 0.11 0.14 0.09 -0.04 3.65 3.94 1htlA1 ARG 25 H -0.64 0.55 0.22 -0.55 8.46 8.03 1htlA1 ARG 25 HA -0.62 0.07 0.33 -0.75 4.34 3.38 1htlA1 ARG 25 HB2 -1.91 0.01 -0.02 -0.04 1.90 -0.07 1htlA1 ARG 25 HB3 -0.52 -0.14 0.12 -0.04 1.80 1.22 1htlA1 ARG 25 HG2 -0.24 0.01 -0.09 -0.04 1.67 1.32 1htlA1 ARG 25 HG3 -0.34 0.02 0.05 -0.04 1.67 1.36 1htlA1 ARG 25 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.06 1htlA1 ARG 25 HD3 -0.19 -0.07 0.00 -0.04 3.22 2.93 1htlA1 GLY 26 H -0.13 0.13 0.07 -0.55 8.43 7.94 1htlA1 GLY 26 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.74 1htlA1 GLY 26 HA3 -0.06 0.05 0.30 -0.51 4.01 3.79 1htlA1 HIS 27 H 0.02 0.46 -0.69 -0.55 8.41 7.66 1htlA1 HIS 27 HA -0.04 -0.05 0.46 -0.75 4.63 4.25 1htlA1 HIS 27 HB2 -0.06 -0.03 0.00 -0.04 3.26 3.14 1htlA1 HIS 27 HB3 -0.03 -0.00 -0.07 -0.04 3.20 3.06 1htlA1 HIS 27 HD2 -0.03 -0.16 0.12 -0.04 6.97 6.86 1htlA1 HIS 27 HE1 -0.09 0.23 0.24 -0.04 7.75 8.09 1htlA1 ASN 28 H -0.03 0.05 0.22 -0.55 8.53 8.22 1htlA1 ASN 28 HA -0.03 0.08 0.51 -0.75 4.76 4.56 1htlA1 ASN 28 HB2 -0.03 0.02 0.11 -0.04 2.88 2.95 1htlA1 ASN 28 HB3 -0.07 -0.11 0.13 -0.04 2.79 2.70 1htlA1 ASN 28 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1htlA1 ASN 28 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 1htlA1 GLU 29 H -0.30 0.06 0.10 -0.55 8.60 7.92 1htlA1 GLU 29 HA -0.15 0.33 0.76 -0.75 4.29 4.48 1htlA1 GLU 29 HB2 -0.11 0.12 0.12 -0.04 2.09 2.18 1htlA1 GLU 29 HB3 -0.10 0.04 -0.07 -0.04 1.99 1.82 1htlA1 GLU 29 HG2 -0.15 -0.11 -0.04 -0.04 2.34 2.00 1htlA1 GLU 29 HG3 -0.10 -0.12 -0.27 -0.04 2.34 1.81 1htlA1 TYR 30 H -0.09 0.49 0.19 -0.55 8.29 8.32 1htlA1 TYR 30 HA -0.16 0.20 0.36 -0.75 4.56 4.20 1htlA1 TYR 30 HB2 -0.25 0.05 -0.10 -0.04 3.06 2.72 1htlA1 TYR 30 HB3 -0.63 -0.12 0.11 -0.04 2.98 2.29 1htlA1 TYR 30 HD2 -0.46 0.03 -0.10 -0.04 7.15 6.58 1htlA1 TYR 30 HE2 0.06 0.03 -0.26 -0.04 6.85 6.65 1htlA1 PHE 31 H -0.23 0.09 -0.02 -0.55 8.34 7.63 1htlA1 PHE 31 HA -0.20 0.21 0.49 -0.75 4.62 4.37 1htlA1 PHE 31 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1htlA1 PHE 31 HB3 -0.06 0.00 0.16 -0.04 3.06 3.13 1htlA1 PHE 31 HD2 -0.13 0.05 -0.05 -0.04 7.28 7.11 1htlA1 PHE 31 HE2 0.05 0.02 -0.02 -0.04 7.38 7.38 1htlA1 PHE 31 HZ 0.14 -0.01 -0.01 -0.04 7.32 7.40 1htlA1 ASP 32 H -0.15 0.35 -0.96 -0.55 8.40 7.10 1htlA1 ASP 32 HA 0.01 -0.02 0.55 -0.75 4.63 4.41 1htlA1 ASP 32 HB2 -0.17 -0.08 -0.01 -0.04 2.71 2.42 1htlA1 ASP 32 HB3 -0.32 0.25 0.17 -0.04 2.70 2.76 1htlA1 ARG 33 H 0.03 0.14 0.22 -0.55 8.46 8.30 1htlA1 ARG 33 HA 0.05 0.26 0.69 -0.75 4.34 4.59 1htlA1 ARG 33 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1htlA1 ARG 33 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 1htlA1 ARG 33 HG2 0.03 0.06 -0.25 -0.04 1.67 1.47 1htlA1 ARG 33 HG3 0.01 0.03 0.05 -0.04 1.67 1.71 1htlA1 ARG 33 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1htlA1 ARG 33 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1htlA1 GLY 34 H 0.03 0.00 -0.05 -0.55 8.43 7.87 1htlA1 GLY 34 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1htlA1 GLY 34 HA3 0.01 -0.00 0.27 -0.51 4.01 3.78 1htlA1 THR 35 H 0.06 0.18 -0.59 -0.55 8.28 7.38 1htlA1 THR 35 HA 0.01 0.15 0.79 -0.75 4.39 4.59 1htlA1 THR 35 HB 0.11 0.02 0.06 -0.04 4.32 4.46 1htlA1 THR 35 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 1htlA1 GLN 36 H -0.00 0.18 -0.08 -0.55 8.47 8.02 1htlA1 GLN 36 HA -0.02 0.12 0.54 -0.75 4.36 4.24 1htlA1 GLN 36 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 1htlA1 GLN 36 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 1htlA1 GLN 36 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 1htlA1 GLN 36 HG3 -0.02 0.06 -0.02 -0.04 2.39 2.37 1htlA1 GLN 36 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1htlA1 GLN 36 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1htlA1 MET 37 H -0.08 0.46 0.16 -0.55 8.47 8.47 1htlA1 MET 37 HA -0.06 -0.03 0.46 -0.75 4.52 4.14 1htlA1 MET 37 HB2 -0.13 -0.02 0.00 -0.04 2.15 1.97 1htlA1 MET 37 HB3 -0.22 0.14 0.13 -0.04 2.03 2.04 1htlA1 MET 37 HG2 -0.17 -0.03 -0.39 -0.04 2.63 2.00 1htlA1 MET 37 HG3 -0.14 -0.04 -0.17 -0.04 2.56 2.17 1htlA1 MET 37 HE3 -0.45 0.04 0.06 -0.04 2.10 1.70 1htlA1 ASN 38 H -0.04 0.07 0.09 -0.55 8.53 8.10 1htlA1 ASN 38 HA -0.02 0.11 0.57 -0.75 4.76 4.67 1htlA1 ASN 38 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1htlA1 ASN 38 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.77 1htlA1 ASN 38 HD21 0.03 0.01 -0.09 -0.04 7.03 6.95 1htlA1 ASN 38 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1htlA1 ILE 39 H -0.02 0.22 0.14 -0.55 8.25 8.03 1htlA1 ILE 39 HA -0.03 0.26 0.68 -0.75 4.18 4.34 1htlA1 ILE 39 HB -0.03 -0.02 0.13 -0.04 1.89 1.93 1htlA1 ILE 39 HG12 -0.16 -0.03 -0.12 -0.04 1.49 1.14 1htlA1 ILE 39 HG13 -0.09 0.13 -0.08 -0.04 1.21 1.12 1htlA1 ILE 39 HG23 -0.18 -0.00 -0.05 -0.04 0.93 0.66 1htlA1 ILE 39 HD13 -0.13 -0.00 0.01 -0.04 0.88 0.72 1htlA1 ASN 40 H 0.22 0.59 0.07 -0.55 8.53 8.86 1htlA1 ASN 40 HA 0.13 0.10 0.49 -0.75 4.76 4.73 1htlA1 ASN 40 HB2 0.07 0.18 -0.27 -0.04 2.88 2.82 1htlA1 ASN 40 HB3 0.08 -0.09 -0.01 -0.04 2.79 2.74 1htlA1 ASN 40 HD21 0.10 0.41 0.12 -0.04 7.03 7.62 1htlA1 ASN 40 HD22 0.08 0.04 0.07 -0.04 7.74 7.90 1htlA1 LEU 41 H 0.08 0.36 0.04 -0.55 8.37 8.31 1htlA1 LEU 41 HA -0.50 0.03 0.33 -0.75 4.35 3.45 1htlA1 LEU 41 HB2 -0.28 0.08 0.02 -0.04 1.64 1.41 1htlA1 LEU 41 HB3 -0.21 0.10 -0.01 -0.04 1.64 1.48 1htlA1 LEU 41 HG -0.23 -0.02 -0.19 -0.04 1.64 1.17 1htlA1 LEU 41 HD13 -0.72 -0.02 -0.07 -0.04 0.93 0.08 1htlA1 LEU 41 HD23 -0.24 0.00 -0.18 -0.04 0.89 0.42 1htlA1 TYR 42 H -0.07 0.26 -0.20 -0.55 8.29 7.73 1htlA1 TYR 42 HA -0.26 0.04 0.37 -0.75 4.56 3.96 1htlA1 TYR 42 HB2 -0.60 0.33 0.05 -0.04 3.06 2.79 1htlA1 TYR 42 HB3 -0.22 0.03 -0.16 -0.04 2.98 2.58 1htlA1 TYR 42 HD2 -0.26 0.00 -0.07 -0.04 7.15 6.78 1htlA1 TYR 42 HE2 0.00 0.17 0.04 -0.04 6.85 7.02 1htlA1 ASP 43 H 0.05 0.12 -0.27 -0.55 8.40 7.75 1htlA1 ASP 43 HA -0.09 0.06 0.42 -0.75 4.63 4.27 1htlA1 ASP 43 HB2 0.06 0.07 0.04 -0.04 2.71 2.84 1htlA1 ASP 43 HB3 0.03 -0.03 -0.07 -0.04 2.70 2.59 1htlA1 HIS 44 H 0.08 0.47 -0.26 -0.55 8.41 8.16 1htlA1 HIS 44 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 1htlA1 HIS 44 HB2 0.11 0.08 0.05 -0.04 3.26 3.45 1htlA1 HIS 44 HB3 -0.11 0.08 0.14 -0.04 3.20 3.27 1htlA1 HIS 44 HD2 -0.17 -0.03 -0.14 -0.04 6.97 6.58 1htlA1 HIS 44 HE1 0.12 0.28 -0.56 -0.04 7.75 7.55 1htlA1 ALA 45 H -0.10 0.67 0.03 -0.55 8.40 8.45 1htlA1 ALA 45 HA -0.30 -0.04 0.32 -0.75 4.34 3.56 1htlA1 ALA 45 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.31 1htlA1 ARG 46 H -0.22 0.22 -0.72 -0.55 8.46 7.19 1htlA1 ARG 46 HA -0.16 0.08 0.83 -0.75 4.34 4.34 1htlA1 ARG 46 HB2 -0.25 0.10 -0.00 -0.04 1.90 1.71 1htlA1 ARG 46 HB3 -0.16 -0.08 0.02 -0.04 1.80 1.54 1htlA1 ARG 46 HG2 -0.36 -0.05 0.00 -0.04 1.67 1.22 1htlA1 ARG 46 HG3 -0.72 0.15 0.00 -0.04 1.67 1.07 1htlA1 ARG 46 HD2 -0.20 -0.04 0.01 -0.04 3.22 2.95 1htlA1 ARG 46 HD3 -0.50 -0.02 -0.01 -0.04 3.22 2.65 1htlA1 GLY 47 H -0.12 0.42 -0.06 -0.55 8.43 8.12 1htlA1 GLY 47 HA2 -0.02 0.06 0.69 -0.51 4.01 4.23 1htlA1 GLY 47 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.81 1htlA1 THR 48 H 0.03 0.25 0.15 -0.55 8.28 8.15 1htlA1 THR 48 HA 0.03 0.09 0.62 -0.75 4.39 4.37 1htlA1 THR 48 HB 0.03 -0.05 0.02 -0.04 4.32 4.28 1htlA1 THR 48 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1htlA1 GLN 49 H 0.09 0.33 0.11 -0.55 8.47 8.45 1htlA1 GLN 49 HA 0.11 0.13 0.91 -0.75 4.36 4.77 1htlA1 GLN 49 HB2 0.20 0.03 -0.02 -0.04 2.15 2.32 1htlA1 GLN 49 HB3 0.25 0.09 0.04 -0.04 2.02 2.36 1htlA1 GLN 49 HG2 0.43 0.00 -0.04 -0.04 2.40 2.75 1htlA1 GLN 49 HG3 0.15 0.10 -0.10 -0.04 2.39 2.49 1htlA1 GLN 49 HE21 0.08 0.10 -0.19 -0.04 6.97 6.92 1htlA1 GLN 49 HE22 0.08 0.12 -0.24 -0.04 7.69 7.61 1htlA1 THR 50 H 0.10 0.11 0.13 -0.55 8.28 8.07 1htlA1 THR 50 HA 0.05 0.08 0.59 -0.75 4.39 4.36 1htlA1 THR 50 HB 0.06 0.04 0.10 -0.04 4.32 4.48 1htlA1 THR 50 HG23 0.05 0.01 0.05 -0.04 1.22 1.28 1htlA1 GLY 51 H -0.00 0.19 0.21 -0.55 8.43 8.29 1htlA1 GLY 51 HA2 -0.13 0.20 0.35 -0.51 4.01 3.92 1htlA1 GLY 51 HA3 -0.07 0.02 0.35 -0.51 4.01 3.80 1htlA1 PHE 52 H 0.02 0.36 -0.49 -0.55 8.34 7.68 1htlA1 PHE 52 HA -0.24 0.07 0.75 -0.75 4.62 4.44 1htlA1 PHE 52 HB2 -0.27 -0.05 -0.24 -0.04 3.15 2.55 1htlA1 PHE 52 HB3 -0.58 0.12 -0.16 -0.04 3.06 2.40 1htlA1 PHE 52 HD2 -0.34 0.08 -0.07 -0.04 7.28 6.91 1htlA1 PHE 52 HE2 -0.11 -0.04 -0.00 -0.04 7.38 7.19 1htlA1 PHE 52 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 1htlA1 VAL 53 H 0.01 0.18 0.12 -0.55 8.24 8.00 1htlA1 VAL 53 HA 0.01 0.06 0.57 -0.75 4.13 4.01 1htlA1 VAL 53 HB 0.08 0.10 0.02 -0.04 2.12 2.28 1htlA1 VAL 53 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.95 1htlA1 VAL 53 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 1htlA1 ARG 54 H 0.04 0.12 0.12 -0.55 8.46 8.18 1htlA1 ARG 54 HA 0.14 -0.11 0.29 -0.75 4.34 3.91 1htlA1 ARG 54 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.84 1htlA1 ARG 54 HB3 -0.30 0.04 -0.07 -0.04 1.80 1.43 1htlA1 ARG 54 HG2 -0.08 -0.08 -0.15 -0.04 1.67 1.31 1htlA1 ARG 54 HG3 -0.05 -0.07 0.09 -0.04 1.67 1.60 1htlA1 ARG 54 HD2 -0.44 -0.01 -0.07 -0.04 3.22 2.65 1htlA1 ARG 54 HD3 -0.11 0.27 -0.08 -0.04 3.22 3.26 1htlA1 TYR 55 H 0.50 -0.07 0.18 -0.55 8.29 8.35 1htlA1 TYR 55 HA 0.16 0.34 1.00 -0.75 4.56 5.30 1htlA1 TYR 55 HB2 0.00 0.02 0.16 -0.04 3.06 3.19 1htlA1 TYR 55 HB3 0.07 0.18 -0.05 -0.04 2.98 3.14 1htlA1 TYR 55 HD2 -0.13 0.06 -0.02 -0.04 7.15 7.02 1htlA1 TYR 55 HE2 -0.42 0.01 -0.06 -0.04 6.85 6.33 1htlA1 ASP 56 H 0.23 -0.02 0.15 -0.55 8.40 8.22 1htlA1 ASP 56 HA -0.24 0.06 0.78 -0.75 4.63 4.47 1htlA1 ASP 56 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 1htlA1 ASP 56 HB3 0.04 0.10 -0.01 -0.04 2.70 2.79 1htlA1 ASP 57 H -0.04 0.12 0.17 -0.55 8.40 8.10 1htlA1 ASP 57 HA 0.00 0.16 0.37 -0.75 4.63 4.40 1htlA1 ASP 57 HB2 0.17 0.10 -0.20 -0.04 2.71 2.74 1htlA1 ASP 57 HB3 0.11 -0.02 0.15 -0.04 2.70 2.91 1htlA1 GLY 58 H -0.09 0.07 -0.06 -0.55 8.43 7.81 1htlA1 GLY 58 HA2 -0.18 0.05 0.22 -0.51 4.01 3.59 1htlA1 GLY 58 HA3 -0.19 0.05 0.49 -0.51 4.01 3.85 1htlA1 TYR 59 H -0.05 0.25 -0.47 -0.55 8.29 7.47 1htlA1 TYR 59 HA -0.14 0.38 0.86 -0.75 4.56 4.90 1htlA1 TYR 59 HB2 -0.92 0.06 -0.21 -0.04 3.06 1.95 1htlA1 TYR 59 HB3 -0.78 -0.08 -0.30 -0.04 2.98 1.78 1htlA1 TYR 59 HD2 -0.06 0.06 -0.49 -0.04 7.15 6.62 1htlA1 TYR 59 HE2 0.10 -0.06 -0.22 -0.04 6.85 6.63 1htlA1 VAL 60 H 0.05 0.35 0.18 -0.55 8.24 8.28 1htlA1 VAL 60 HA 0.16 0.21 0.94 -0.75 4.13 4.69 1htlA1 VAL 60 HB 0.06 -0.04 0.04 -0.04 2.12 2.13 1htlA1 VAL 60 HG13 0.10 0.03 -0.18 -0.04 0.97 0.88 1htlA1 VAL 60 HG23 0.06 0.04 -0.37 -0.04 0.95 0.64 1htlA1 SER 61 H 0.26 0.60 0.18 -0.55 8.46 8.96 1htlA1 SER 61 HA 0.18 -0.02 0.50 -0.75 4.49 4.39 1htlA1 SER 61 HB2 0.33 0.08 0.03 -0.04 3.95 4.35 1htlA1 SER 61 HB3 0.15 -0.03 -0.02 -0.04 3.93 3.99 1htlA1 THR 62 H 0.11 0.18 0.14 -0.55 8.28 8.16 1htlA1 THR 62 HA 0.11 0.16 0.76 -0.75 4.39 4.67 1htlA1 THR 62 HB 0.06 -0.04 -0.02 -0.04 4.32 4.29 1htlA1 THR 62 HG23 0.07 0.02 -0.33 -0.04 1.22 0.94 1htlA1 SER 63 H 0.13 0.97 0.48 -0.55 8.46 9.49 1htlA1 SER 63 HA 0.09 0.25 1.02 -0.75 4.49 5.10 1htlA1 SER 63 HB2 0.18 -0.03 0.15 -0.04 3.95 4.21 1htlA1 SER 63 HB3 0.11 -0.04 0.18 -0.04 3.93 4.13 1htlA1 LEU 64 H 0.10 0.24 0.23 -0.55 8.37 8.39 1htlA1 LEU 64 HA 0.09 0.26 0.79 -0.75 4.35 4.73 1htlA1 LEU 64 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 1htlA1 LEU 64 HB3 0.07 0.04 0.17 -0.04 1.64 1.88 1htlA1 LEU 64 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1htlA1 LEU 64 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1htlA1 LEU 64 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1htlA1 SER 65 H 0.21 0.08 -0.11 -0.55 8.46 8.09 1htlA1 SER 65 HA 0.24 0.30 0.66 -0.75 4.49 4.93 1htlA1 SER 65 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1htlA1 SER 65 HB3 0.08 0.14 -0.22 -0.04 3.93 3.89 1htlA1 LEU 66 H -0.23 0.24 0.12 -0.55 8.37 7.96 1htlA1 LEU 66 HA -0.31 0.12 0.34 -0.75 4.35 3.75 1htlA1 LEU 66 HB2 -0.62 0.09 0.03 -0.04 1.64 1.10 1htlA1 LEU 66 HB3 -0.26 0.00 0.10 -0.04 1.64 1.44 1htlA1 LEU 66 HG -0.26 -0.01 -0.21 -0.04 1.64 1.12 1htlA1 LEU 66 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 1htlA1 LEU 66 HD23 -0.53 0.03 -0.08 -0.04 0.89 0.27 1htlA1 ARG 67 H -0.06 0.14 0.02 -0.55 8.46 8.01 1htlA1 ARG 67 HA 0.04 0.12 0.37 -0.75 4.34 4.11 1htlA1 ARG 67 HB2 0.01 0.07 0.02 -0.04 1.90 1.96 1htlA1 ARG 67 HB3 -0.01 0.05 0.08 -0.04 1.80 1.89 1htlA1 ARG 67 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1htlA1 ARG 67 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 1htlA1 ARG 67 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1htlA1 ARG 67 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1htlA1 SER 68 H 0.03 0.03 -0.46 -0.55 8.46 7.52 1htlA1 SER 68 HA 0.04 0.12 0.50 -0.75 4.49 4.39 1htlA1 SER 68 HB2 0.08 -0.04 0.11 -0.04 3.95 4.05 1htlA1 SER 68 HB3 0.06 0.13 0.07 -0.04 3.93 4.16 1htlA1 ALA 69 H 0.09 0.51 -0.06 -0.55 8.40 8.39 1htlA1 ALA 69 HA 0.12 0.04 0.32 -0.75 4.34 4.06 1htlA1 ALA 69 HB3 0.19 0.01 -0.02 -0.04 1.41 1.54 1htlA1 HIS 70 H 0.14 0.62 -0.32 -0.55 8.41 8.30 1htlA1 HIS 70 HA 0.10 0.01 0.31 -0.75 4.63 4.29 1htlA1 HIS 70 HB2 -0.03 -0.01 -0.02 -0.04 3.26 3.17 1htlA1 HIS 70 HB3 -0.01 0.06 0.05 -0.04 3.20 3.25 1htlA1 HIS 70 HD2 -0.04 -0.03 -0.06 -0.04 6.97 6.80 1htlA1 HIS 70 HE1 0.04 0.15 -0.16 -0.04 7.75 7.74 1htlA1 LEU 71 H 0.03 0.61 -0.04 -0.55 8.37 8.43 1htlA1 LEU 71 HA -0.14 0.01 0.40 -0.75 4.35 3.87 1htlA1 LEU 71 HB2 0.00 0.04 0.22 -0.04 1.64 1.87 1htlA1 LEU 71 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1htlA1 LEU 71 HG 0.01 0.16 0.06 -0.04 1.64 1.83 1htlA1 LEU 71 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1htlA1 LEU 71 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1htlA1 ALA 72 H 0.02 0.70 -0.12 -0.55 8.40 8.46 1htlA1 ALA 72 HA -0.02 -0.00 0.33 -0.75 4.34 3.89 1htlA1 ALA 72 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1htlA1 GLY 73 H 0.04 0.40 -0.28 -0.55 8.43 8.04 1htlA1 GLY 73 HA2 -0.24 -0.00 0.53 -0.51 4.01 3.79 1htlA1 GLY 73 HA3 -0.08 0.03 0.29 -0.51 4.01 3.74 1htlA1 GLN 74 H -0.05 0.63 -0.23 -0.55 8.47 8.28 1htlA1 GLN 74 HA 0.01 0.02 0.27 -0.75 4.36 3.90 1htlA1 GLN 74 HB2 -0.14 0.15 0.13 -0.04 2.15 2.25 1htlA1 GLN 74 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.89 1htlA1 GLN 74 HG2 -0.34 0.08 -0.06 -0.04 2.40 2.03 1htlA1 GLN 74 HG3 -0.29 -0.03 -0.02 -0.04 2.39 2.01 1htlA1 GLN 74 HE21 0.14 -0.10 -0.01 -0.04 6.97 6.95 1htlA1 GLN 74 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 1htlA1 SER 75 H -0.07 0.24 -0.37 -0.55 8.46 7.71 1htlA1 SER 75 HA -0.03 0.11 0.64 -0.75 4.49 4.46 1htlA1 SER 75 HB2 -0.05 0.00 0.14 -0.04 3.95 4.00 1htlA1 SER 75 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1htlA1 ILE 76 H -0.10 0.34 -0.00 -0.55 8.25 7.94 1htlA1 ILE 76 HA -0.07 0.05 0.46 -0.75 4.18 3.86 1htlA1 ILE 76 HB -0.16 0.14 0.08 -0.04 1.89 1.91 1htlA1 ILE 76 HG12 -0.05 0.04 -0.02 -0.04 1.49 1.42 1htlA1 ILE 76 HG13 -0.06 -0.09 -0.04 -0.04 1.21 0.98 1htlA1 ILE 76 HG23 -0.19 -0.06 -0.41 -0.04 0.93 0.22 1htlA1 ILE 76 HD13 -0.05 0.03 -0.02 -0.04 0.88 0.80 1htlA1 LEU 77 H -0.26 0.59 -0.13 -0.55 8.37 8.02 1htlA1 LEU 77 HA -0.26 0.18 0.84 -0.75 4.35 4.36 1htlA1 LEU 77 HB2 -1.06 0.11 0.06 -0.04 1.64 0.70 1htlA1 LEU 77 HB3 -0.84 -0.05 0.09 -0.04 1.64 0.80 1htlA1 LEU 77 HG -0.51 -0.12 -0.35 -0.04 1.64 0.62 1htlA1 LEU 77 HD13 -0.65 -0.02 -0.21 -0.04 0.93 0.02 1htlA1 LEU 77 HD23 -0.99 0.06 -0.09 -0.04 0.89 -0.17 1htlA1 SER 78 H -0.01 0.25 -0.55 -0.55 8.46 7.60 1htlA1 SER 78 HA 0.09 -0.03 0.31 -0.75 4.49 4.11 1htlA1 SER 78 HB2 0.01 0.60 0.15 -0.04 3.95 4.66 1htlA1 SER 78 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 1htlA1 GLY 79 H 0.13 0.13 0.04 -0.55 8.43 8.19 1htlA1 GLY 79 HA2 0.10 -0.02 0.29 -0.51 4.01 3.87 1htlA1 GLY 79 HA3 0.07 0.15 0.57 -0.51 4.01 4.29 1htlA1 TYR 80 H 0.31 0.39 -0.76 -0.55 8.29 7.68 1htlA1 TYR 80 HA 0.01 -0.04 0.38 -0.75 4.56 4.16 1htlA1 TYR 80 HB2 0.07 0.42 0.11 -0.04 3.06 3.62 1htlA1 TYR 80 HB3 0.10 0.01 -0.06 -0.04 2.98 2.99 1htlA1 TYR 80 HD2 -0.03 0.10 -0.03 -0.04 7.15 7.15 1htlA1 TYR 80 HE2 -0.09 0.00 0.07 -0.04 6.85 6.79 1htlA1 SER 81 H -0.01 0.13 0.30 -0.55 8.46 8.34 1htlA1 SER 81 HA -0.14 -0.04 0.37 -0.75 4.49 3.93 1htlA1 SER 81 HB2 -0.05 -0.01 0.16 -0.04 3.95 4.02 1htlA1 SER 81 HB3 -0.16 -0.04 0.12 -0.04 3.93 3.81 1htlA1 THR 82 H 0.07 0.10 -0.55 -0.55 8.28 7.35 1htlA1 THR 82 HA -0.24 0.34 0.84 -0.75 4.39 4.57 1htlA1 THR 82 HB -0.03 -0.03 0.00 -0.04 4.32 4.23 1htlA1 THR 82 HG23 -0.28 -0.01 0.00 -0.04 1.22 0.90 1htlA1 TYR 83 H -0.38 0.44 0.35 -0.55 8.29 8.15 1htlA1 TYR 83 HA 0.02 0.14 0.41 -0.75 4.56 4.37 1htlA1 TYR 83 HB2 -0.10 0.04 -0.05 -0.04 3.06 2.91 1htlA1 TYR 83 HB3 -0.12 0.11 -0.02 -0.04 2.98 2.90 1htlA1 TYR 83 HD2 -0.03 0.12 -0.18 -0.04 7.15 7.02 1htlA1 TYR 83 HE2 0.03 -0.03 -0.22 -0.04 6.85 6.58 1htlA1 TYR 84 H 0.37 0.66 0.32 -0.55 8.29 9.08 1htlA1 TYR 84 HA -0.12 0.28 1.11 -0.75 4.56 5.08 1htlA1 TYR 84 HB2 -0.50 0.05 -0.02 -0.04 3.06 2.55 1htlA1 TYR 84 HB3 -0.48 -0.00 -0.05 -0.04 2.98 2.41 1htlA1 TYR 84 HD2 -0.07 0.06 -0.28 -0.04 7.15 6.81 1htlA1 TYR 84 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.60 1htlA1 ILE 85 H 0.09 0.57 0.21 -0.55 8.25 8.57 1htlA1 ILE 85 HA 0.22 0.25 0.74 -0.75 4.18 4.64 1htlA1 ILE 85 HB 0.22 -0.02 0.06 -0.04 1.89 2.11 1htlA1 ILE 85 HG12 0.24 0.01 -0.24 -0.04 1.49 1.46 1htlA1 ILE 85 HG13 0.15 0.01 -0.42 -0.04 1.21 0.92 1htlA1 ILE 85 HG23 0.29 -0.03 -0.21 -0.04 0.93 0.95 1htlA1 ILE 85 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1htlA1 TYR 86 H 0.35 0.67 0.21 -0.55 8.29 8.97 1htlA1 TYR 86 HA 0.29 0.18 1.01 -0.75 4.56 5.29 1htlA1 TYR 86 HB2 0.14 0.03 0.15 -0.04 3.06 3.34 1htlA1 TYR 86 HB3 0.14 0.04 -0.05 -0.04 2.98 3.07 1htlA1 TYR 86 HD2 0.24 0.15 -0.04 -0.04 7.15 7.45 1htlA1 TYR 86 HE2 -0.25 0.00 -0.09 -0.04 6.85 6.47 1htlA1 VAL 87 H 0.20 0.48 0.20 -0.55 8.24 8.57 1htlA1 VAL 87 HA 0.00 0.33 0.86 -0.75 4.13 4.57 1htlA1 VAL 87 HB 0.13 -0.17 0.08 -0.04 2.12 2.12 1htlA1 VAL 87 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1htlA1 VAL 87 HG23 0.26 -0.00 -0.18 -0.04 0.95 0.99 1htlA1 ILE 88 H -0.16 0.79 0.35 -0.55 8.25 8.68 1htlA1 ILE 88 HA -0.02 0.06 1.06 -0.75 4.18 4.52 1htlA1 ILE 88 HB -0.05 -0.05 -0.03 -0.04 1.89 1.71 1htlA1 ILE 88 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.29 1htlA1 ILE 88 HG13 0.06 -0.06 -0.46 -0.04 1.21 0.71 1htlA1 ILE 88 HG23 -0.06 0.12 -0.11 -0.04 0.93 0.84 1htlA1 ILE 88 HD13 0.09 0.06 -0.23 -0.04 0.88 0.76 1htlA1 ALA 89 H -0.06 0.49 0.25 -0.55 8.40 8.54 1htlA1 ALA 89 HA -0.08 0.11 0.69 -0.75 4.34 4.31 1htlA1 ALA 89 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 1htlA1 THR 90 H -0.02 0.20 0.13 -0.55 8.28 8.05 1htlA1 THR 90 HA -0.03 0.04 0.53 -0.75 4.39 4.18 1htlA1 THR 90 HB -0.03 -0.16 -0.20 -0.04 4.32 3.88 1htlA1 THR 90 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 1htlA1 ALA 91 H -0.02 0.22 0.05 -0.55 8.40 8.10 1htlA1 ALA 91 HA -0.00 0.15 0.47 -0.75 4.34 4.21 1htlA1 ALA 91 HB3 0.16 0.02 -0.14 -0.04 1.41 1.41 1htlA1 PRO 92 HA -0.15 0.10 0.32 -0.51 4.44 4.20 1htlA1 PRO 92 HB2 -0.03 0.01 0.03 -0.04 2.28 2.26 1htlA1 PRO 92 HB3 -0.07 0.01 0.14 -0.04 2.02 2.06 1htlA1 PRO 92 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 1htlA1 PRO 92 HG3 -0.06 0.08 0.09 -0.04 2.03 2.09 1htlA1 PRO 92 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 1htlA1 PRO 92 HD3 -0.07 0.10 0.23 -0.04 3.65 3.87 1htlA1 ASN 93 H -0.01 0.07 -0.53 -0.55 8.53 7.50 1htlA1 ASN 93 HA -0.06 0.14 0.61 -0.75 4.76 4.70 1htlA1 ASN 93 HB2 0.07 0.13 0.22 -0.04 2.88 3.27 1htlA1 ASN 93 HB3 0.08 -0.04 0.05 -0.04 2.79 2.84 1htlA1 ASN 93 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1htlA1 ASN 93 HD22 0.09 0.20 0.03 -0.04 7.74 8.02 1htlA1 MET 94 H -0.18 0.35 -0.33 -0.55 8.47 7.76 1htlA1 MET 94 HA 0.00 0.24 0.82 -0.75 4.52 4.83 1htlA1 MET 94 HB2 -0.09 -0.11 0.07 -0.04 2.15 1.98 1htlA1 MET 94 HB3 -0.02 -0.01 -0.10 -0.04 2.03 1.86 1htlA1 MET 94 HG2 -0.03 0.01 0.03 -0.04 2.63 2.60 1htlA1 MET 94 HG3 -0.03 -0.03 -0.00 -0.04 2.56 2.46 1htlA1 MET 94 HE3 0.03 -0.02 -0.26 -0.04 2.10 1.81 1htlA1 PHE 95 H 0.14 0.75 0.22 -0.55 8.34 8.91 1htlA1 PHE 95 HA 0.02 0.21 0.86 -0.75 4.62 4.96 1htlA1 PHE 95 HB2 0.05 0.03 0.01 -0.04 3.15 3.20 1htlA1 PHE 95 HB3 0.01 -0.06 -0.17 -0.04 3.06 2.80 1htlA1 PHE 95 HD2 0.12 -0.03 -0.15 -0.04 7.28 7.18 1htlA1 PHE 95 HE2 0.05 -0.04 -0.20 -0.04 7.38 7.14 1htlA1 PHE 95 HZ 0.05 0.04 -0.12 -0.04 7.32 7.26 1htlA1 ASN 96 H 0.12 0.25 0.10 -0.55 8.53 8.45 1htlA1 ASN 96 HA 0.07 0.15 0.70 -0.75 4.76 4.93 1htlA1 ASN 96 HB2 0.05 0.10 0.11 -0.04 2.88 3.09 1htlA1 ASN 96 HB3 0.07 -0.06 0.21 -0.04 2.79 2.97 1htlA1 ASN 96 HD21 0.04 0.02 -0.03 -0.04 7.03 7.01 1htlA1 ASN 96 HD22 0.04 0.07 -0.02 -0.04 7.74 7.78 1htlA1 LYS 97 H 0.07 0.58 0.48 -0.55 8.42 9.00 1htlA1 LYS 97 HA 0.03 0.07 0.30 -0.75 4.32 3.96 1htlA1 LYS 97 HB2 0.04 0.06 0.19 -0.04 1.87 2.11 1htlA1 LYS 97 HB3 0.02 -0.15 0.26 -0.04 1.79 1.89 1htlA1 LYS 97 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.22 1htlA1 LYS 97 HG3 -0.02 0.05 0.01 -0.04 1.46 1.45 1htlA1 LYS 97 HD2 -0.05 0.06 -0.00 -0.04 1.69 1.66 1htlA1 LYS 97 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1htlA1 LYS 97 HE2 -0.00 -0.15 0.03 -0.04 2.99 2.83 1htlA1 LYS 97 HE3 -0.03 -0.01 -0.20 -0.04 2.99 2.70 1htlA1 ASN 98 H 0.04 0.12 0.04 -0.55 8.53 8.18 1htlA1 ASN 98 HA 0.06 0.11 0.36 -0.75 4.76 4.53 1htlA1 ASN 98 HB2 0.05 -0.06 0.09 -0.04 2.88 2.92 1htlA1 ASN 98 HB3 0.05 0.06 -0.02 -0.04 2.79 2.84 1htlA1 ASN 98 HD21 0.01 0.60 0.21 -0.04 7.03 7.81 1htlA1 ASN 98 HD22 0.03 -0.04 0.04 -0.04 7.74 7.73 1htlA1 ASP 99 H 0.08 0.08 -0.37 -0.55 8.40 7.65 1htlA1 ASP 99 HA 0.11 0.09 0.51 -0.75 4.63 4.59 1htlA1 ASP 99 HB2 0.08 0.07 0.14 -0.04 2.71 2.95 1htlA1 ASP 99 HB3 0.07 -0.05 0.02 -0.04 2.70 2.71 1htlA1 VAL 100 H 0.13 0.54 -0.01 -0.55 8.24 8.35 1htlA1 VAL 100 HA 0.32 0.05 0.59 -0.75 4.13 4.33 1htlA1 VAL 100 HB 0.06 0.06 -0.01 -0.04 2.12 2.19 1htlA1 VAL 100 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 1htlA1 VAL 100 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 1htlA1 LEU 101 H 0.18 0.57 -0.07 -0.55 8.37 8.51 1htlA1 LEU 101 HA 0.41 0.15 0.59 -0.75 4.35 4.75 1htlA1 LEU 101 HB2 0.09 0.04 -0.06 -0.04 1.64 1.68 1htlA1 LEU 101 HB3 0.11 -0.03 -0.23 -0.04 1.64 1.45 1htlA1 LEU 101 HG -0.03 -0.02 -0.09 -0.04 1.64 1.47 1htlA1 LEU 101 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1htlA1 LEU 101 HD23 -0.45 0.02 -0.14 -0.04 0.89 0.28 1htlA1 GLY 102 H 0.30 0.29 -0.29 -0.55 8.43 8.18 1htlA1 GLY 102 HA2 0.17 0.11 0.37 -0.51 4.01 4.15 1htlA1 GLY 102 HA3 0.42 -0.01 0.36 -0.51 4.01 4.27 1htlA1 VAL 103 H 0.08 0.14 0.19 -0.55 8.24 8.10 1htlA1 VAL 103 HA -0.07 0.10 0.46 -0.75 4.13 3.86 1htlA1 VAL 103 HB -0.25 0.02 0.19 -0.04 2.12 2.04 1htlA1 VAL 103 HG13 -0.05 -0.01 0.06 -0.04 0.97 0.94 1htlA1 VAL 103 HG23 -0.61 0.00 -0.01 -0.04 0.95 0.29 1htlA1 TYR 104 H -0.00 0.55 -0.57 -0.55 8.29 7.71 1htlA1 TYR 104 HA 0.05 0.19 0.84 -0.75 4.56 4.89 1htlA1 TYR 104 HB2 -0.06 0.14 0.04 -0.04 3.06 3.14 1htlA1 TYR 104 HB3 0.06 -0.06 0.13 -0.04 2.98 3.07 1htlA1 TYR 104 HD2 -0.56 0.08 -0.02 -0.04 7.15 6.61 1htlA1 TYR 104 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 1htlA1 SER 105 H 0.06 0.39 -0.30 -0.55 8.46 8.07 1htlA1 SER 105 HA 0.04 0.04 0.36 -0.75 4.49 4.18 1htlA1 SER 105 HB2 0.07 0.08 -0.03 -0.04 3.95 4.02 1htlA1 SER 105 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1htlA1 PRO 106 HA -0.17 0.05 0.39 -0.51 4.44 4.21 1htlA1 PRO 106 HB2 -0.29 0.10 0.03 -0.04 2.28 2.08 1htlA1 PRO 106 HB3 -0.38 0.02 0.04 -0.04 2.02 1.65 1htlA1 PRO 106 HG2 -0.39 0.02 -0.16 -0.04 2.03 1.46 1htlA1 PRO 106 HG3 -0.34 0.05 0.05 -0.04 2.03 1.75 1htlA1 PRO 106 HD2 -0.12 -0.03 0.14 -0.04 3.68 3.62 1htlA1 PRO 106 HD3 -0.00 0.39 0.35 -0.04 3.65 4.35 1htlA1 HIS 107 H -0.16 0.14 -0.15 -0.55 8.41 7.69 1htlA1 HIS 107 HA -0.33 0.23 0.87 -0.75 4.63 4.64 1htlA1 HIS 107 HB2 -0.25 -0.00 0.18 -0.04 3.26 3.16 1htlA1 HIS 107 HB3 -0.59 -0.10 0.10 -0.04 3.20 2.57 1htlA1 HIS 107 HD2 -0.12 0.22 0.08 -0.04 6.97 7.11 1htlA1 HIS 107 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.71 1htlA1 PRO 108 HA -0.06 -0.03 0.32 -0.51 4.44 4.15 1htlA1 PRO 108 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.24 1htlA1 PRO 108 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 1htlA1 PRO 108 HG2 0.19 -0.11 0.07 -0.04 2.03 2.14 1htlA1 PRO 108 HG3 0.07 0.11 0.03 -0.04 2.03 2.19 1htlA1 PRO 108 HD2 -0.04 0.19 0.16 -0.04 3.68 3.95 1htlA1 PRO 108 HD3 -0.06 0.68 -0.31 -0.04 3.65 3.92 1htlA1 TYR 109 H -0.32 0.17 -0.15 -0.55 8.29 7.44 1htlA1 TYR 109 HA 0.03 0.09 0.44 -0.75 4.56 4.36 1htlA1 TYR 109 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 1htlA1 TYR 109 HB3 0.03 0.00 0.07 -0.04 2.98 3.04 1htlA1 TYR 109 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 1htlA1 TYR 109 HE2 0.04 0.06 0.00 -0.04 6.85 6.91 1htlA1 GLU 110 H -0.46 0.27 -0.47 -0.55 8.60 7.40 1htlA1 GLU 110 HA 0.00 0.06 0.45 -0.75 4.29 4.06 1htlA1 GLU 110 HB2 -0.28 -0.05 0.05 -0.04 2.09 1.77 1htlA1 GLU 110 HB3 -0.14 0.09 0.08 -0.04 1.99 1.98 1htlA1 GLU 110 HG2 -0.07 -0.01 -0.08 -0.04 2.34 2.14 1htlA1 GLU 110 HG3 -0.02 0.03 -0.25 -0.04 2.34 2.07 1htlA1 GLN 111 H -0.05 0.16 -0.07 -0.55 8.47 7.97 1htlA1 GLN 111 HA 0.01 -0.12 0.41 -0.75 4.36 3.92 1htlA1 GLN 111 HB2 0.03 0.25 -0.10 -0.04 2.15 2.30 1htlA1 GLN 111 HB3 0.04 -0.09 0.08 -0.04 2.02 2.01 1htlA1 GLN 111 HG2 0.02 0.06 0.00 -0.04 2.40 2.44 1htlA1 GLN 111 HG3 0.04 0.09 -0.16 -0.04 2.39 2.31 1htlA1 GLN 111 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 1htlA1 GLN 111 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 1htlA1 GLU 112 H 0.03 0.05 0.22 -0.55 8.60 8.35 1htlA1 GLU 112 HA 0.05 0.34 1.06 -0.75 4.29 4.99 1htlA1 GLU 112 HB2 0.05 -0.11 0.02 -0.04 2.09 2.01 1htlA1 GLU 112 HB3 0.08 0.04 0.03 -0.04 1.99 2.09 1htlA1 GLU 112 HG2 0.03 0.09 -0.22 -0.04 2.34 2.21 1htlA1 GLU 112 HG3 0.00 -0.15 -0.67 -0.04 2.34 1.49 1htlA1 VAL 113 H 0.07 0.66 0.17 -0.55 8.24 8.58 1htlA1 VAL 113 HA 0.07 0.12 1.01 -0.75 4.13 4.58 1htlA1 VAL 113 HB 0.04 0.04 0.03 -0.04 2.12 2.19 1htlA1 VAL 113 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.69 1htlA1 VAL 113 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 1htlA1 SER 114 H 0.10 0.22 0.13 -0.55 8.46 8.37 1htlA1 SER 114 HA 0.14 0.19 0.59 -0.75 4.49 4.66 1htlA1 SER 114 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1htlA1 SER 114 HB3 0.00 0.03 -0.20 -0.04 3.93 3.72 1htlA1 ALA 115 H 0.16 0.36 0.19 -0.55 8.40 8.55 1htlA1 ALA 115 HA 0.17 0.28 1.19 -0.75 4.34 5.22 1htlA1 ALA 115 HB3 0.05 0.02 -0.07 -0.04 1.41 1.38 1htlA1 LEU 116 H 0.18 0.77 0.35 -0.55 8.37 9.13 1htlA1 LEU 116 HA -0.60 0.05 0.52 -0.75 4.35 3.56 1htlA1 LEU 116 HB2 0.34 -0.03 0.11 -0.04 1.64 2.02 1htlA1 LEU 116 HB3 0.12 0.01 0.25 -0.04 1.64 1.98 1htlA1 LEU 116 HG 0.03 -0.02 -0.06 -0.04 1.64 1.56 1htlA1 LEU 116 HD13 -0.35 0.01 -0.02 -0.04 0.93 0.54 1htlA1 LEU 116 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.06 1htlA1 GLY 117 H -0.33 0.71 0.42 -0.55 8.43 8.67 1htlA1 GLY 117 HA2 -0.12 -0.04 0.39 -0.51 4.01 3.73 1htlA1 GLY 117 HA3 0.04 0.06 0.54 -0.51 4.01 4.14 1htlA1 GLY 118 H 0.01 0.21 -0.57 -0.55 8.43 7.54 1htlA1 GLY 118 HA2 0.03 -0.02 0.21 -0.51 4.01 3.71 1htlA1 GLY 118 HA3 0.10 0.19 0.84 -0.51 4.01 4.64 1htlA1 ILE 119 H -0.12 0.56 0.05 -0.55 8.25 8.19 1htlA1 ILE 119 HA -0.17 0.20 0.77 -0.75 4.18 4.23 1htlA1 ILE 119 HB -0.10 -0.15 0.08 -0.04 1.89 1.67 1htlA1 ILE 119 HG12 -0.03 0.06 -0.23 -0.04 1.49 1.26 1htlA1 ILE 119 HG13 -0.03 -0.10 -0.48 -0.04 1.21 0.56 1htlA1 ILE 119 HG23 -0.09 0.03 -0.17 -0.04 0.93 0.65 1htlA1 ILE 119 HD13 0.00 0.00 -0.15 -0.04 0.88 0.69 1htlA1 PRO 120 HA -0.54 0.25 0.48 -0.51 4.44 4.12 1htlA1 PRO 120 HB2 -0.05 -0.12 0.01 -0.04 2.28 2.08 1htlA1 PRO 120 HB3 -0.35 0.08 0.07 -0.04 2.02 1.78 1htlA1 PRO 120 HG2 -0.08 -0.11 -0.01 -0.04 2.03 1.79 1htlA1 PRO 120 HG3 0.08 0.08 -0.00 -0.04 2.03 2.14 1htlA1 PRO 120 HD2 -0.15 0.11 0.13 -0.04 3.68 3.73 1htlA1 PRO 120 HD3 -0.39 0.23 0.01 -0.04 3.65 3.46 1htlA1 TYR 121 H 0.00 0.66 0.32 -0.55 8.29 8.72 1htlA1 TYR 121 HA -0.06 0.04 0.30 -0.75 4.56 4.10 1htlA1 TYR 121 HB2 -0.07 0.07 -0.27 -0.04 3.06 2.75 1htlA1 TYR 121 HB3 -0.01 -0.02 -0.00 -0.04 2.98 2.90 1htlA1 TYR 121 HD2 -0.00 0.01 -0.18 -0.04 7.15 6.93 1htlA1 TYR 121 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.69 1htlA1 SER 122 H 0.09 0.09 -0.21 -0.55 8.46 7.88 1htlA1 SER 122 HA 0.05 0.19 0.28 -0.75 4.49 4.26 1htlA1 SER 122 HB2 0.20 -0.03 0.12 -0.04 3.95 4.20 1htlA1 SER 122 HB3 0.13 0.02 0.09 -0.04 3.93 4.14 1htlA1 GLN 123 H -0.12 0.44 -0.65 -0.55 8.47 7.59 1htlA1 GLN 123 HA -1.02 0.09 0.62 -0.75 4.36 3.29 1htlA1 GLN 123 HB2 -0.34 -0.09 -0.05 -0.04 2.15 1.63 1htlA1 GLN 123 HB3 -0.22 0.17 -0.10 -0.04 2.02 1.83 1htlA1 GLN 123 HG2 -0.27 -0.07 0.04 -0.04 2.40 2.06 1htlA1 GLN 123 HG3 -0.93 -0.02 -0.04 -0.04 2.39 1.37 1htlA1 GLN 123 HE21 -0.00 -0.09 -0.11 -0.04 6.97 6.73 1htlA1 GLN 123 HE22 -0.06 0.42 -0.08 -0.04 7.69 7.93 1htlA1 ILE 124 H -0.09 0.37 -0.28 -0.55 8.25 7.70 1htlA1 ILE 124 HA 0.00 0.07 0.89 -0.75 4.18 4.39 1htlA1 ILE 124 HB -0.12 0.09 0.10 -0.04 1.89 1.91 1htlA1 ILE 124 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 1htlA1 ILE 124 HG13 -0.07 0.11 -0.16 -0.04 1.21 1.05 1htlA1 ILE 124 HG23 0.28 -0.02 -0.16 -0.04 0.93 0.98 1htlA1 ILE 124 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1htlA1 TYR 125 H 0.02 0.54 0.41 -0.55 8.29 8.70 1htlA1 TYR 125 HA -0.78 0.05 0.55 -0.75 4.56 3.63 1htlA1 TYR 125 HB2 -0.46 -0.01 -0.07 -0.04 3.06 2.49 1htlA1 TYR 125 HB3 -0.27 0.02 0.05 -0.04 2.98 2.74 1htlA1 TYR 125 HD2 -0.82 -0.00 -0.06 -0.04 7.15 6.22 1htlA1 TYR 125 HE2 -0.21 -0.02 -0.06 -0.04 6.85 6.52 1htlA1 GLY 126 H -0.09 0.38 0.25 -0.55 8.43 8.42 1htlA1 GLY 126 HA2 -0.99 0.05 0.48 -0.51 4.01 3.03 1htlA1 GLY 126 HA3 -0.78 0.04 0.43 -0.51 4.01 3.19 1htlA1 TRP 127 H -0.74 0.47 0.28 -0.55 7.97 7.43 1htlA1 TRP 127 HA -0.17 0.21 0.83 -0.75 4.62 4.75 1htlA1 TRP 127 HB2 -0.26 0.01 -0.11 -0.04 3.23 2.82 1htlA1 TRP 127 HB3 -0.33 0.08 -0.09 -0.04 3.23 2.85 1htlA1 TRP 127 HD1 0.13 -0.02 -0.15 -0.04 7.22 7.13 1htlA1 TRP 127 HE1 -0.05 -0.02 -0.02 -0.04 10.20 10.07 1htlA1 TRP 127 HE3 0.17 0.13 -0.29 -0.04 7.59 7.55 1htlA1 TRP 127 HZ2 0.01 -0.01 -0.09 -0.04 7.44 7.31 1htlA1 TRP 127 HZ3 -0.14 0.05 -0.15 -0.04 7.13 6.85 1htlA1 TRP 127 HH2 0.05 -0.02 -0.08 -0.04 7.19 7.10 1htlA1 TYR 128 H 0.19 0.56 0.33 -0.55 8.29 8.82 1htlA1 TYR 128 HA 0.10 0.17 0.84 -0.75 4.56 4.92 1htlA1 TYR 128 HB2 -0.04 -0.11 0.05 -0.04 3.06 2.91 1htlA1 TYR 128 HB3 -0.07 0.20 -0.03 -0.04 2.98 3.04 1htlA1 TYR 128 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.99 1htlA1 TYR 128 HE2 -0.05 0.03 -0.13 -0.04 6.85 6.66 1htlA1 ARG 129 H 0.18 0.21 0.25 -0.55 8.46 8.54 1htlA1 ARG 129 HA -0.53 0.15 0.73 -0.75 4.34 3.94 1htlA1 ARG 129 HB2 -0.03 0.02 0.14 -0.04 1.90 1.98 1htlA1 ARG 129 HB3 -0.06 -0.05 0.15 -0.04 1.80 1.80 1htlA1 ARG 129 HG2 -0.35 0.01 -0.06 -0.04 1.67 1.22 1htlA1 ARG 129 HG3 -0.65 0.03 0.07 -0.04 1.67 1.07 1htlA1 ARG 129 HD2 -0.09 -0.01 0.03 -0.04 3.22 3.11 1htlA1 ARG 129 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.03 1htlA1 VAL 130 H -0.57 0.54 0.28 -0.55 8.24 7.94 1htlA1 VAL 130 HA -0.33 0.11 0.80 -0.75 4.13 3.96 1htlA1 VAL 130 HB -1.25 0.03 -0.03 -0.04 2.12 0.83 1htlA1 VAL 130 HG13 -0.48 -0.04 -0.49 -0.04 0.97 -0.08 1htlA1 VAL 130 HG23 -0.39 0.01 -0.41 -0.04 0.95 0.13 1htlA1 ASN 131 H -0.22 0.43 0.14 -0.55 8.53 8.33 1htlA1 ASN 131 HA -0.46 0.41 1.07 -0.75 4.76 5.02 1htlA1 ASN 131 HB2 -0.11 0.01 0.15 -0.04 2.88 2.89 1htlA1 ASN 131 HB3 -0.52 0.03 0.09 -0.04 2.79 2.35 1htlA1 ASN 131 HD21 -0.13 -0.02 -0.06 -0.04 7.03 6.78 1htlA1 ASN 131 HD22 -0.13 0.03 -0.00 -0.04 7.74 7.60 1htlA1 PHE 132 H -0.62 0.44 0.17 -0.55 8.34 7.78 1htlA1 PHE 132 HA 0.02 0.07 0.25 -0.75 4.62 4.20 1htlA1 PHE 132 HB2 -0.02 0.11 -0.13 -0.04 3.15 3.07 1htlA1 PHE 132 HB3 -0.00 0.00 0.15 -0.04 3.06 3.17 1htlA1 PHE 132 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1htlA1 PHE 132 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.35 1htlA1 PHE 132 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 1htlA1 GLY 133 H -0.02 0.15 -0.57 -0.55 8.43 7.45 1htlA1 GLY 133 HA2 0.17 0.01 0.07 -0.51 4.01 3.76 1htlA1 GLY 133 HA3 0.14 0.07 0.38 -0.51 4.01 4.10 1htlA1 VAL 134 H -0.02 0.63 -0.46 -0.55 8.24 7.84 1htlA1 VAL 134 HA 0.00 0.12 0.88 -0.75 4.13 4.38 1htlA1 VAL 134 HB 0.03 0.08 0.04 -0.04 2.12 2.23 1htlA1 VAL 134 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1htlA1 VAL 134 HG23 0.07 0.04 -0.19 -0.04 0.95 0.83 1htlA1 ILE 135 H -0.22 0.15 0.04 -0.55 8.25 7.67 1htlA1 ILE 135 HA -0.27 0.08 0.35 -0.75 4.18 3.59 1htlA1 ILE 135 HB -0.28 -0.03 0.06 -0.04 1.89 1.60 1htlA1 ILE 135 HG12 -0.65 0.02 -0.14 -0.04 1.49 0.69 1htlA1 ILE 135 HG13 -0.72 0.01 -0.01 -0.04 1.21 0.45 1htlA1 ILE 135 HG23 -0.42 0.01 -0.35 -0.04 0.93 0.13 1htlA1 ILE 135 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 1htlA1 ASP 136 H -0.12 0.51 0.35 -0.55 8.40 8.58 1htlA1 ASP 136 HA -0.04 0.02 0.48 -0.75 4.63 4.33 1htlA1 ASP 136 HB2 -0.03 0.01 0.15 -0.04 2.71 2.80 1htlA1 ASP 136 HB3 0.01 0.07 0.33 -0.04 2.70 3.06 1htlA1 GLU 137 H -0.04 0.17 0.22 -0.55 8.60 8.40 1htlA1 GLU 137 HA -0.07 0.09 0.14 -0.75 4.29 3.70 1htlA1 GLU 137 HB2 -0.04 -0.02 0.18 -0.04 2.09 2.17 1htlA1 GLU 137 HB3 -0.09 0.05 0.10 -0.04 1.99 2.01 1htlA1 GLU 137 HG2 -0.04 0.02 0.12 -0.04 2.34 2.40 1htlA1 GLU 137 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1htlA1 ARG 138 H 0.03 0.13 -0.53 -0.55 8.46 7.53 1htlA1 ARG 138 HA -0.04 0.16 1.01 -0.75 4.34 4.71 1htlA1 ARG 138 HB2 -0.10 -0.03 0.10 -0.04 1.90 1.83 1htlA1 ARG 138 HB3 -0.17 0.06 0.01 -0.04 1.80 1.65 1htlA1 ARG 138 HG2 -0.03 -0.10 -0.30 -0.04 1.67 1.20 1htlA1 ARG 138 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.54 1htlA1 ARG 138 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.09 1htlA1 ARG 138 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1htlA1 LEU 139 H -0.10 0.19 0.09 -0.55 8.37 8.00 1htlA1 LEU 139 HA -0.41 0.09 0.41 -0.75 4.35 3.69 1htlA1 LEU 139 HB2 -0.70 0.00 -0.04 -0.04 1.64 0.86 1htlA1 LEU 139 HB3 -0.27 -0.01 0.10 -0.04 1.64 1.43 1htlA1 LEU 139 HG -0.55 -0.00 -0.58 -0.04 1.64 0.47 1htlA1 LEU 139 HD13 -0.64 -0.02 -0.19 -0.04 0.93 0.04 1htlA1 LEU 139 HD23 -0.31 0.00 -0.11 -0.04 0.89 0.43 1htlA1 HIS 140 H -0.28 0.60 0.37 -0.55 8.41 8.54 1htlA1 HIS 140 HA -0.31 0.06 0.72 -0.75 4.63 4.34 1htlA1 HIS 140 HB2 -0.56 0.02 0.26 -0.04 3.26 2.94 1htlA1 HIS 140 HB3 -0.19 0.01 0.12 -0.04 3.20 3.09 1htlA1 HIS 140 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1htlA1 HIS 140 HE1 0.05 -0.09 0.13 -0.04 7.75 7.80 1htlA1 ARG 141 H -0.39 0.14 0.20 -0.55 8.46 7.86 1htlA1 ARG 141 HA -0.78 0.15 0.88 -0.75 4.34 3.84 1htlA1 ARG 141 HB2 -0.30 -0.05 0.08 -0.04 1.90 1.59 1htlA1 ARG 141 HB3 -0.38 0.07 -0.06 -0.04 1.80 1.39 1htlA1 ARG 141 HG2 -0.70 0.02 -0.06 -0.04 1.67 0.88 1htlA1 ARG 141 HG3 -0.38 0.05 -0.02 -0.04 1.67 1.28 1htlA1 ARG 141 HD2 -0.23 -0.01 -0.02 -0.04 3.22 2.91 1htlA1 ARG 141 HD3 -0.19 -0.03 -0.01 -0.04 3.22 2.95 1htlA1 ASN 142 H -0.57 0.73 0.38 -0.55 8.53 8.52 1htlA1 ASN 142 HA -0.24 0.02 0.70 -0.75 4.76 4.48 1htlA1 ASN 142 HB2 -0.39 -0.07 -0.17 -0.04 2.88 2.21 1htlA1 ASN 142 HB3 -0.24 0.33 0.14 -0.04 2.79 2.99 1htlA1 ASN 142 HD21 -0.55 0.05 -0.08 -0.04 7.03 6.40 1htlA1 ASN 142 HD22 -0.19 0.26 0.01 -0.04 7.74 7.79 1htlA1 ARG 143 H -0.02 0.20 0.17 -0.55 8.46 8.26 1htlA1 ARG 143 HA 0.00 0.12 0.39 -0.75 4.34 4.09 1htlA1 ARG 143 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 1htlA1 ARG 143 HB3 0.01 0.02 0.10 -0.04 1.80 1.88 1htlA1 ARG 143 HG2 0.09 0.00 -0.07 -0.04 1.67 1.65 1htlA1 ARG 143 HG3 0.06 0.01 -0.01 -0.04 1.67 1.69 1htlA1 ARG 143 HD2 0.08 0.01 0.05 -0.04 3.22 3.32 1htlA1 ARG 143 HD3 0.03 0.07 0.15 -0.04 3.22 3.42 1htlA1 GLU 144 H 0.05 0.04 -0.37 -0.55 8.60 7.78 1htlA1 GLU 144 HA 0.08 0.17 0.73 -0.75 4.29 4.53 1htlA1 GLU 144 HB2 0.14 -0.01 -0.04 -0.04 2.09 2.14 1htlA1 GLU 144 HB3 0.15 -0.03 0.03 -0.04 1.99 2.10 1htlA1 GLU 144 HG2 0.12 0.02 -0.00 -0.04 2.34 2.43 1htlA1 GLU 144 HG3 0.12 -0.04 -0.16 -0.04 2.34 2.22 1htlA1 TYR 145 H 0.14 0.34 -0.28 -0.55 8.29 7.94 1htlA1 TYR 145 HA 0.01 0.25 0.46 -0.75 4.56 4.52 1htlA1 TYR 145 HB2 -0.04 0.30 0.17 -0.04 3.06 3.46 1htlA1 TYR 145 HB3 0.01 0.05 0.20 -0.04 2.98 3.21 1htlA1 TYR 145 HD2 0.03 0.01 -0.33 -0.04 7.15 6.82 1htlA1 TYR 145 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 1htlA1 ARG 146 H -0.05 0.53 0.25 -0.55 8.46 8.63 1htlA1 ARG 146 HA -0.05 0.10 0.74 -0.75 4.34 4.38 1htlA1 ARG 146 HB2 0.17 -0.05 0.25 -0.04 1.90 2.23 1htlA1 ARG 146 HB3 0.01 -0.08 0.12 -0.04 1.80 1.80 1htlA1 ARG 146 HG2 0.07 0.16 -0.02 -0.04 1.67 1.84 1htlA1 ARG 146 HG3 0.23 0.10 0.16 -0.04 1.67 2.12 1htlA1 ARG 146 HD2 0.05 0.00 0.03 -0.04 3.22 3.26 1htlA1 ARG 146 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1htlA1 ASP 147 H -0.12 0.37 0.02 -0.55 8.40 8.12 1htlA1 ASP 147 HA -0.40 0.11 0.30 -0.75 4.63 3.89 1htlA1 ASP 147 HB2 0.17 0.11 0.08 -0.04 2.71 3.03 1htlA1 ASP 147 HB3 0.06 -0.03 0.03 -0.04 2.70 2.72 1htlA1 ARG 148 H -0.02 0.11 -0.06 -0.55 8.46 7.94 1htlA1 ARG 148 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1htlA1 ARG 148 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 1htlA1 ARG 148 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1htlA1 ARG 148 HG2 -0.00 0.03 -0.11 -0.04 1.67 1.55 1htlA1 ARG 148 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 1htlA1 ARG 148 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1htlA1 ARG 148 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 1htlA1 TYR 149 H 0.00 0.05 -0.37 -0.55 8.29 7.42 1htlA1 TYR 149 HA -0.17 0.11 0.56 -0.75 4.56 4.30 1htlA1 TYR 149 HB2 -0.20 -0.05 0.06 -0.04 3.06 2.82 1htlA1 TYR 149 HB3 -0.42 0.08 0.12 -0.04 2.98 2.71 1htlA1 TYR 149 HD2 -0.89 0.01 -0.03 -0.04 7.15 6.20 1htlA1 TYR 149 HE2 -0.23 -0.00 -0.03 -0.04 6.85 6.56 1htlA1 TYR 150 H -0.09 0.57 0.02 -0.55 8.29 8.24 1htlA1 TYR 150 HA -0.24 0.09 0.56 -0.75 4.56 4.22 1htlA1 TYR 150 HB2 -0.23 0.05 0.05 -0.04 3.06 2.88 1htlA1 TYR 150 HB3 -0.02 0.03 0.07 -0.04 2.98 3.02 1htlA1 TYR 150 HD2 -0.15 0.15 -0.00 -0.04 7.15 7.11 1htlA1 TYR 150 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.75 1htlA1 ARG 151 H -0.05 0.24 -0.40 -0.55 8.46 7.70 1htlA1 ARG 151 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1htlA1 ARG 151 HB2 0.01 0.17 0.13 -0.04 1.90 2.17 1htlA1 ARG 151 HB3 -0.03 0.00 0.09 -0.04 1.80 1.82 1htlA1 ARG 151 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 1htlA1 ARG 151 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1htlA1 ARG 151 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1htlA1 ARG 151 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1htlA1 ASN 152 H -0.11 0.17 -0.17 -0.55 8.53 7.87 1htlA1 ASN 152 HA -0.05 0.13 0.76 -0.75 4.76 4.84 1htlA1 ASN 152 HB2 -0.07 -0.06 0.07 -0.04 2.88 2.79 1htlA1 ASN 152 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.72 1htlA1 ASN 152 HD21 -0.28 -0.05 0.15 -0.04 7.03 6.81 1htlA1 ASN 152 HD22 -0.15 0.12 0.16 -0.04 7.74 7.83 1htlA1 LEU 153 H -0.17 0.11 -0.13 -0.55 8.37 7.62 1htlA1 LEU 153 HA -0.11 -0.02 0.43 -0.75 4.35 3.90 1htlA1 LEU 153 HB2 -0.10 0.22 0.12 -0.04 1.64 1.83 1htlA1 LEU 153 HB3 -0.12 -0.08 0.15 -0.04 1.64 1.55 1htlA1 LEU 153 HG -0.53 0.25 0.17 -0.04 1.64 1.49 1htlA1 LEU 153 HD13 -0.54 -0.03 0.03 -0.04 0.93 0.34 1htlA1 LEU 153 HD23 -0.26 -0.03 0.00 -0.04 0.89 0.56 1htlA1 ASN 154 H -0.07 0.12 0.12 -0.55 8.53 8.15 1htlA1 ASN 154 HA -0.04 0.19 0.63 -0.75 4.76 4.80 1htlA1 ASN 154 HB2 -0.04 0.02 -0.08 -0.04 2.88 2.74 1htlA1 ASN 154 HB3 -0.04 0.11 -0.02 -0.04 2.79 2.81 1htlA1 ASN 154 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 1htlA1 ASN 154 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 1htlA1 ILE 155 H -0.04 0.08 0.01 -0.55 8.25 7.75 1htlA1 ILE 155 HA -0.09 0.17 0.36 -0.75 4.18 3.87 1htlA1 ILE 155 HB -0.04 -0.05 0.00 -0.04 1.89 1.77 1htlA1 ILE 155 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 1htlA1 ILE 155 HG13 -0.03 -0.04 -0.02 -0.04 1.21 1.08 1htlA1 ILE 155 HG23 -0.06 0.05 -0.21 -0.04 0.93 0.67 1htlA1 ILE 155 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1htlA1 ALA 156 H -0.27 0.54 0.23 -0.55 8.40 8.35 1htlA1 ALA 156 HA -0.14 0.07 0.69 -0.75 4.34 4.21 1htlA1 ALA 156 HB3 -0.59 0.12 0.23 -0.04 1.41 1.13 1htlA1 PRO 157 HA -0.02 0.03 0.50 -0.51 4.44 4.43 1htlA1 PRO 157 HB2 -0.03 -0.09 0.01 -0.04 2.28 2.13 1htlA1 PRO 157 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1htlA1 PRO 157 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 1htlA1 PRO 157 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1htlA1 PRO 157 HD2 -0.05 0.09 0.27 -0.04 3.68 3.95 1htlA1 PRO 157 HD3 -0.04 0.28 0.20 -0.04 3.65 4.05 1htlA1 ALA 158 H -0.04 0.16 0.14 -0.55 8.40 8.11 1htlA1 ALA 158 HA -0.10 0.06 0.33 -0.75 4.34 3.88 1htlA1 ALA 158 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 1htlA1 GLU 159 H -0.18 0.10 -0.30 -0.55 8.60 7.67 1htlA1 GLU 159 HA -0.59 0.06 0.30 -0.75 4.29 3.30 1htlA1 GLU 159 HB2 -0.03 0.03 -0.05 -0.04 2.09 2.00 1htlA1 GLU 159 HB3 0.03 0.06 0.12 -0.04 1.99 2.15 1htlA1 GLU 159 HG2 0.08 0.05 0.02 -0.04 2.34 2.45 1htlA1 GLU 159 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1htlA1 ASP 160 H -0.09 0.44 -0.56 -0.55 8.40 7.64 1htlA1 ASP 160 HA 0.03 0.19 0.89 -0.75 4.63 4.98 1htlA1 ASP 160 HB2 0.15 0.13 0.02 -0.04 2.71 2.97 1htlA1 ASP 160 HB3 0.16 -0.01 0.09 -0.04 2.70 2.90 1htlA1 GLY 161 H -0.15 0.46 0.07 -0.55 8.43 8.26 1htlA1 GLY 161 HA2 -0.31 0.20 0.76 -0.51 4.01 4.14 1htlA1 GLY 161 HA3 -0.35 0.02 0.25 -0.51 4.01 3.42 1htlA1 TYR 162 H -0.37 0.30 0.04 -0.55 8.29 7.72 1htlA1 TYR 162 HA 0.20 0.09 0.31 -0.75 4.56 4.41 1htlA1 TYR 162 HB2 -0.40 0.03 0.01 -0.04 3.06 2.65 1htlA1 TYR 162 HB3 0.10 0.03 -0.06 -0.04 2.98 3.00 1htlA1 TYR 162 HD2 -0.27 0.07 0.00 -0.04 7.15 6.91 1htlA1 TYR 162 HE2 -0.11 0.11 0.04 -0.04 6.85 6.84 1htlA1 ARG 163 H 0.17 0.12 -0.37 -0.55 8.46 7.83 1htlA1 ARG 163 HA 0.46 0.22 0.38 -0.75 4.34 4.65 1htlA1 ARG 163 HB2 0.17 -0.03 0.08 -0.04 1.90 2.08 1htlA1 ARG 163 HB3 0.26 0.09 0.11 -0.04 1.80 2.22 1htlA1 ARG 163 HG2 0.11 -0.13 -0.18 -0.04 1.67 1.43 1htlA1 ARG 163 HG3 0.11 0.01 -0.19 -0.04 1.67 1.56 1htlA1 ARG 163 HD2 0.11 -0.04 -0.02 -0.04 3.22 3.23 1htlA1 ARG 163 HD3 0.16 0.00 -0.00 -0.04 3.22 3.34 1htlA1 LEU 164 H 0.09 0.37 -0.46 -0.55 8.37 7.83 1htlA1 LEU 164 HA 0.11 0.13 0.74 -0.75 4.35 4.57 1htlA1 LEU 164 HB2 -0.25 0.07 0.12 -0.04 1.64 1.54 1htlA1 LEU 164 HB3 -0.04 -0.10 0.13 -0.04 1.64 1.59 1htlA1 LEU 164 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 1htlA1 LEU 164 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1htlA1 LEU 164 HD23 0.06 0.01 -0.08 -0.04 0.89 0.85 1htlA1 ALA 165 H 0.19 0.50 -0.32 -0.55 8.40 8.22 1htlA1 ALA 165 HA -0.20 -0.05 0.19 -0.75 4.34 3.52 1htlA1 ALA 165 HB3 -0.28 0.01 0.03 -0.04 1.41 1.12 1htlA1 GLY 166 H 0.16 0.20 -0.73 -0.55 8.43 7.52 1htlA1 GLY 166 HA2 0.17 0.12 0.24 -0.51 4.01 4.03 1htlA1 GLY 166 HA3 0.00 -0.19 0.20 -0.51 4.01 3.52 1htlA1 PHE 167 H -0.55 0.04 -0.46 -0.55 8.34 6.82 1htlA1 PHE 167 HA -0.71 0.03 0.35 -0.75 4.62 3.53 1htlA1 PHE 167 HB2 -1.69 0.01 -0.08 -0.04 3.15 1.35 1htlA1 PHE 167 HB3 -1.07 -0.03 0.04 -0.04 3.06 1.96 1htlA1 PHE 167 HD2 -2.29 0.02 -0.05 -0.04 7.28 4.92 1htlA1 PHE 167 HE2 -1.39 0.05 -0.03 -0.04 7.38 5.97 1htlA1 PHE 167 HZ -1.15 0.08 -0.01 -0.04 7.32 6.20 1htlA1 PRO 168 HA 0.22 0.21 0.52 -0.51 4.44 4.87 1htlA1 PRO 168 HB2 0.12 -0.04 0.08 -0.04 2.28 2.40 1htlA1 PRO 168 HB3 0.13 0.07 0.11 -0.04 2.02 2.29 1htlA1 PRO 168 HG2 0.14 -0.12 0.01 -0.04 2.03 2.01 1htlA1 PRO 168 HG3 0.15 0.07 0.05 -0.04 2.03 2.26 1htlA1 PRO 168 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1htlA1 PRO 168 HD3 0.11 0.18 0.16 -0.04 3.65 4.06 1htlA1 PRO 169 HA 0.08 -0.02 0.47 -0.51 4.44 4.47 1htlA1 PRO 169 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1htlA1 PRO 169 HB3 -0.01 0.27 0.21 -0.04 2.02 2.44 1htlA1 PRO 169 HG2 0.05 -0.11 0.13 -0.04 2.03 2.07 1htlA1 PRO 169 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1htlA1 PRO 169 HD2 0.10 0.06 0.24 -0.04 3.68 4.04 1htlA1 PRO 169 HD3 0.08 0.21 0.18 -0.04 3.65 4.08 1htlA1 ASP 170 H 0.07 0.09 -0.09 -0.55 8.40 7.92 1htlA1 ASP 170 HA 0.03 0.16 0.39 -0.75 4.63 4.45 1htlA1 ASP 170 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 1htlA1 ASP 170 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 1htlA1 HIS 171 H 0.18 0.33 -0.68 -0.55 8.41 7.70 1htlA1 HIS 171 HA -0.21 -0.04 0.18 -0.75 4.63 3.80 1htlA1 HIS 171 HB2 -0.21 0.11 0.07 -0.04 3.26 3.19 1htlA1 HIS 171 HB3 -0.62 -0.06 -0.02 -0.04 3.20 2.45 1htlA1 HIS 171 HD2 -0.26 0.04 0.03 -0.04 6.97 6.73 1htlA1 HIS 171 HE1 -1.84 0.06 0.01 -0.04 7.75 5.94 1htlA1 GLN 172 H -0.69 0.12 0.17 -0.55 8.47 7.52 1htlA1 GLN 172 HA -0.14 0.14 0.35 -0.75 4.36 3.95 1htlA1 GLN 172 HB2 -0.26 0.04 0.13 -0.04 2.15 2.03 1htlA1 GLN 172 HB3 -0.43 -0.04 0.08 -0.04 2.02 1.59 1htlA1 GLN 172 HG2 -0.04 -0.01 -0.20 -0.04 2.40 2.11 1htlA1 GLN 172 HG3 -0.07 0.01 0.01 -0.04 2.39 2.30 1htlA1 GLN 172 HE21 -0.05 -0.00 0.01 -0.04 6.97 6.88 1htlA1 GLN 172 HE22 -0.10 0.03 0.03 -0.04 7.69 7.61 1htlA1 ALA 173 H -0.38 0.06 -0.22 -0.55 8.40 7.32 1htlA1 ALA 173 HA -0.41 0.05 0.32 -0.75 4.34 3.55 1htlA1 ALA 173 HB3 -2.51 0.02 -0.01 -0.04 1.41 -1.14 1htlA1 TRP 174 H -0.49 0.24 -0.32 -0.55 7.97 6.86 1htlA1 TRP 174 HA -0.02 -0.01 0.14 -0.75 4.62 3.99 1htlA1 TRP 174 HB2 -0.11 0.27 -0.03 -0.04 3.23 3.33 1htlA1 TRP 174 HB3 -0.03 -0.03 -0.18 -0.04 3.23 2.95 1htlA1 TRP 174 HD1 -0.05 0.19 -0.05 -0.04 7.22 7.26 1htlA1 TRP 174 HE1 0.03 0.40 -0.53 -0.04 10.20 10.06 1htlA1 TRP 174 HE3 0.14 -0.00 -0.20 -0.04 7.59 7.49 1htlA1 TRP 174 HZ2 0.08 0.01 -0.11 -0.04 7.44 7.38 1htlA1 TRP 174 HZ3 0.31 0.07 -0.20 -0.04 7.13 7.27 1htlA1 TRP 174 HH2 0.17 0.09 -0.02 -0.04 7.19 7.39 1htlA1 ARG 175 H 0.05 0.44 -0.59 -0.55 8.46 7.81 1htlA1 ARG 175 HA 0.10 0.12 0.76 -0.75 4.34 4.56 1htlA1 ARG 175 HB2 0.02 0.09 0.06 -0.04 1.90 2.02 1htlA1 ARG 175 HB3 0.03 -0.08 0.14 -0.04 1.80 1.85 1htlA1 ARG 175 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.59 1htlA1 ARG 175 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.56 1htlA1 ARG 175 HD2 0.10 -0.12 -0.10 -0.04 3.22 3.06 1htlA1 ARG 175 HD3 -0.02 -0.11 -0.06 -0.04 3.22 2.99 1htlA1 GLU 176 H 0.12 0.59 -0.08 -0.55 8.60 8.69 1htlA1 GLU 176 HA 0.05 0.17 0.85 -0.75 4.29 4.60 1htlA1 GLU 176 HB2 0.09 -0.13 0.18 -0.04 2.09 2.19 1htlA1 GLU 176 HB3 0.07 0.03 -0.07 -0.04 1.99 1.98 1htlA1 GLU 176 HG2 0.11 0.13 0.04 -0.04 2.34 2.57 1htlA1 GLU 176 HG3 0.35 0.05 -0.14 -0.04 2.34 2.56 1htlA1 GLU 177 H 0.02 0.14 0.14 -0.55 8.60 8.35 1htlA1 GLU 177 HA -0.22 0.02 0.58 -0.75 4.29 3.91 1htlA1 GLU 177 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 1htlA1 GLU 177 HB3 -0.15 0.03 -0.01 -0.04 1.99 1.82 1htlA1 GLU 177 HG2 -0.17 0.02 -0.05 -0.04 2.34 2.10 1htlA1 GLU 177 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1htlA1 PRO 178 HA -0.38 0.01 0.36 -0.51 4.44 3.92 1htlA1 PRO 178 HB2 -0.54 0.03 0.06 -0.04 2.28 1.79 1htlA1 PRO 178 HB3 -0.37 0.01 0.08 -0.04 2.02 1.70 1htlA1 PRO 178 HG2 -2.24 0.08 -0.00 -0.04 2.03 -0.17 1htlA1 PRO 178 HG3 -1.06 0.04 0.05 -0.04 2.03 1.03 1htlA1 PRO 178 HD2 -2.23 0.12 0.35 -0.04 3.68 1.87 1htlA1 PRO 178 HD3 -0.68 0.08 0.10 -0.04 3.65 3.11 1htlA1 TRP 179 H -0.46 0.22 -0.04 -0.55 7.97 7.13 1htlA1 TRP 179 HA 0.08 -0.00 0.23 -0.75 4.62 4.17 1htlA1 TRP 179 HB2 -0.12 0.28 -0.15 -0.04 3.23 3.20 1htlA1 TRP 179 HB3 0.10 -0.00 -0.14 -0.04 3.23 3.15 1htlA1 TRP 179 HD1 0.09 0.09 0.02 -0.04 7.22 7.38 1htlA1 TRP 179 HE1 0.16 0.42 0.12 -0.04 10.20 10.86 1htlA1 TRP 179 HE3 -0.17 0.21 -0.27 -0.04 7.59 7.32 1htlA1 TRP 179 HZ2 0.09 -0.08 -0.65 -0.04 7.44 6.76 1htlA1 TRP 179 HZ3 -0.00 0.04 -0.10 -0.04 7.13 7.03 1htlA1 TRP 179 HH2 -0.05 -0.21 -0.03 -0.04 7.19 6.86 1htlA1 ILE 180 H 0.11 0.48 -0.16 -0.55 8.25 8.13 1htlA1 ILE 180 HA 0.23 0.23 0.36 -0.75 4.18 4.25 1htlA1 ILE 180 HB 0.01 -0.04 -0.18 -0.04 1.89 1.63 1htlA1 ILE 180 HG12 -0.06 0.44 -0.54 -0.04 1.49 1.28 1htlA1 ILE 180 HG13 -0.56 -0.12 -0.23 -0.04 1.21 0.27 1htlA1 ILE 180 HG23 0.08 0.01 -0.08 -0.04 0.93 0.91 1htlA1 ILE 180 HD13 -0.06 0.00 -0.24 -0.04 0.88 0.54 1htlA1 HIS 181 H -0.17 0.24 -0.35 -0.55 8.41 7.58 1htlA1 HIS 181 HA -0.05 0.08 0.43 -0.75 4.63 4.34 1htlA1 HIS 181 HB2 -0.23 0.08 0.02 -0.04 3.26 3.09 1htlA1 HIS 181 HB3 -0.27 -0.03 0.10 -0.04 3.20 2.95 1htlA1 HIS 181 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 1htlA1 HIS 181 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 1htlA1 HIS 182 H 0.34 0.51 -0.31 -0.55 8.41 8.41 1htlA1 HIS 182 HA 0.15 0.18 0.80 -0.75 4.63 5.01 1htlA1 HIS 182 HB2 0.35 -0.02 -0.14 -0.04 3.26 3.42 1htlA1 HIS 182 HB3 0.22 -0.07 0.09 -0.04 3.20 3.40 1htlA1 HIS 182 HD2 0.14 0.03 -0.01 -0.04 6.97 7.09 1htlA1 HIS 182 HE1 0.26 -0.04 -0.05 -0.04 7.75 7.88 1htlA1 ALA 183 H 0.18 0.25 -0.12 -0.55 8.40 8.17 1htlA1 ALA 183 HA -0.22 0.04 0.48 -0.75 4.34 3.89 1htlA1 ALA 183 HB3 -0.16 0.01 0.05 -0.04 1.41 1.27 1htlA1 PRO 184 HA -0.07 0.04 0.42 -0.51 4.44 4.32 1htlA1 PRO 184 HB2 -0.20 0.01 -0.04 -0.04 2.28 2.01 1htlA1 PRO 184 HB3 -0.06 -0.03 0.15 -0.04 2.02 2.03 1htlA1 PRO 184 HG2 -0.02 0.05 0.13 -0.04 2.03 2.15 1htlA1 PRO 184 HG3 0.02 0.06 0.17 -0.04 2.03 2.24 1htlA1 PRO 184 HD2 -1.01 0.01 0.15 -0.04 3.68 2.79 1htlA1 PRO 184 HD3 -0.19 0.20 0.33 -0.04 3.65 3.95 1htlA1 GLN 185 H -0.07 0.09 0.15 -0.55 8.47 8.09 1htlA1 GLN 185 HA -0.09 0.10 0.53 -0.75 4.36 4.15 1htlA1 GLN 185 HB2 -0.05 -0.02 0.17 -0.04 2.15 2.22 1htlA1 GLN 185 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.96 1htlA1 GLN 185 HG2 -0.04 0.02 0.06 -0.04 2.40 2.40 1htlA1 GLN 185 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.36 1htlA1 GLN 185 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1htlA1 GLN 185 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.62 1htlA1 GLY 186 H -0.10 0.19 0.16 -0.55 8.43 8.13 1htlA1 GLY 186 HA2 -0.07 -0.02 0.30 -0.51 4.01 3.70 1htlA1 GLY 186 HA3 -0.08 0.14 0.68 -0.51 4.01 4.23 1htlA1 CYS 187 H -0.27 0.38 -0.29 -0.55 8.50 7.78 1htlA1 CYS 187 HA -0.30 0.07 0.80 -0.75 4.58 4.39 1htlA1 CYS 187 HB2 -1.01 0.10 -0.07 -0.04 2.97 1.94 1htlA1 CYS 187 HB3 -1.91 -0.01 -0.11 -0.04 2.97 0.90 1htlA1 GLY 188 H -0.13 0.26 0.08 -0.55 8.43 8.10 1htlA1 GLY 188 HA2 0.05 0.14 0.11 -0.51 4.01 3.80 1htlA1 GLY 188 HA3 0.04 0.11 0.05 -0.51 4.01 3.70