============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 9 1.000 29.580 63.860 271.520 -99.200 -91.000 PHE 12 1.000 32.636 64.744 277.008 -99.200 -91.000 PHE 19 1.000 42.473 64.570 281.015 -99.200 -91.000 HIS 23 0.900 46.684 65.557 281.807 -99.200 -91.000 TYR 30 0.840 40.761 54.210 273.886 -99.200 -91.000 TYR 36 0.840 36.534 52.507 286.841 -99.200 -91.000 TRP 46 1.040 27.983 53.867 283.728 -99.200 -91.000 TRP6 46 1.020 29.982 55.119 283.917 -99.200 -91.000 TRP 49 1.040 32.679 56.400 288.718 -99.200 -91.000 TRP6 49 1.020 33.202 58.322 287.447 -99.200 -91.000 PHE 53 1.000 34.242 59.995 291.735 -99.200 -91.000 PHE 54 1.000 32.284 64.306 287.255 -99.200 -91.000 TYR 63 0.840 17.194 75.737 295.621 -99.200 -91.000 TRP 68 1.040 16.984 79.919 299.128 -99.200 -91.000 TRP6 68 1.020 16.975 82.162 298.368 -99.200 -91.000 PHE 77 1.000 22.511 54.256 296.934 -99.200 -91.000 PHE 78 1.000 12.972 60.267 296.050 -99.200 -91.000 PHE 105 1.000 13.795 66.594 311.339 -99.200 -91.000 TRP 125 1.040 16.696 59.007 300.207 -99.200 -91.000 TRP6 125 1.020 15.910 61.147 299.537 -99.200 -91.000 HIS 126 0.900 17.631 57.025 308.285 -99.200 -91.000 TYR 133 0.840 20.855 55.379 301.579 -99.200 -91.000 PHE 135 1.000 12.034 49.884 297.270 -99.200 -91.000 PHE 136 1.000 17.939 52.623 295.081 -99.200 -91.000 TYR 144 0.840 8.340 52.609 299.133 -99.200 -91.000 PHE 160 1.000 11.999 62.325 310.579 -99.200 -91.000 HIS 161 0.900 9.588 59.777 317.980 -99.200 -91.000 TYR 168 0.840 26.038 56.274 303.189 -99.200 -91.000 TYR 183 0.840 41.965 50.894 290.752 -99.200 -91.000 HIS 187 0.900 37.034 59.145 303.099 -99.200 -91.000 TRP 189 1.040 34.433 55.157 305.342 -99.200 -91.000 TRP6 189 1.020 32.932 54.221 306.922 -99.200 -91.000 HIS 193 0.900 24.027 61.022 303.912 -99.200 -91.000 HIS 195 0.900 20.170 61.190 300.993 -99.200 -91.000 TYR 203 0.840 5.419 77.853 299.077 -99.200 -91.000 TYR 211 0.840 25.597 66.677 305.201 -99.200 -91.000 PHE 212 1.000 22.531 63.660 312.424 -99.200 -91.000 TYR 217 0.840 34.221 59.148 307.644 -99.200 -91.000 TRP 244 1.040 13.905 58.740 323.012 -99.200 -91.000 TRP6 244 1.020 12.684 58.268 321.046 -99.200 -91.000 PHE 249 1.000 17.322 72.754 308.487 -99.200 -91.000 PHE 251 1.000 13.570 70.800 306.438 -99.200 -91.000 HIS 255 0.900 6.279 82.757 298.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s9aA1 ALA 2 HA -0.02 -0.08 0.21 -0.75 4.34 3.69 1s9aA1 ALA 2 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 1s9aA1 ASN 3 H -0.02 0.13 0.09 -0.55 8.53 8.18 1s9aA1 ASN 3 HA -0.01 0.21 0.85 -0.75 4.76 5.05 1s9aA1 ASN 3 HB2 -0.03 0.11 0.14 -0.04 2.88 3.07 1s9aA1 ASN 3 HB3 -0.02 -0.32 0.16 -0.04 2.79 2.57 1s9aA1 ASN 3 HD21 -0.02 0.07 0.02 -0.04 7.03 7.06 1s9aA1 ASN 3 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 1s9aA1 THR 4 H -0.00 0.29 0.17 -0.55 8.28 8.19 1s9aA1 THR 4 HA 0.01 0.10 0.42 -0.75 4.39 4.16 1s9aA1 THR 4 HB 0.01 0.03 0.09 -0.04 4.32 4.41 1s9aA1 THR 4 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 1s9aA1 ARG 5 H 0.00 0.11 -0.15 -0.55 8.46 7.87 1s9aA1 ARG 5 HA 0.01 0.12 0.51 -0.75 4.34 4.23 1s9aA1 ARG 5 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1s9aA1 ARG 5 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.75 1s9aA1 ARG 5 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 1s9aA1 ARG 5 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 1s9aA1 ARG 5 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.22 1s9aA1 ARG 5 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1s9aA1 VAL 6 H -0.00 0.09 -0.18 -0.55 8.24 7.59 1s9aA1 VAL 6 HA 0.01 0.07 0.37 -0.75 4.13 3.83 1s9aA1 VAL 6 HB -0.03 0.08 0.15 -0.04 2.12 2.28 1s9aA1 VAL 6 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 1s9aA1 VAL 6 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.91 1s9aA1 ILE 7 H 0.02 0.42 -0.22 -0.55 8.25 7.92 1s9aA1 ILE 7 HA 0.09 0.03 0.30 -0.75 4.18 3.85 1s9aA1 ILE 7 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1s9aA1 ILE 7 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1s9aA1 ILE 7 HG13 0.01 0.19 0.02 -0.04 1.21 1.39 1s9aA1 ILE 7 HG23 0.05 0.00 -0.07 -0.04 0.93 0.86 1s9aA1 ILE 7 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1s9aA1 GLU 8 H 0.04 0.64 -0.04 -0.55 8.60 8.68 1s9aA1 GLU 8 HA 0.04 0.03 0.42 -0.75 4.29 4.02 1s9aA1 GLU 8 HB2 0.03 0.11 0.24 -0.04 2.09 2.42 1s9aA1 GLU 8 HB3 0.03 -0.01 0.03 -0.04 1.99 1.99 1s9aA1 GLU 8 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1s9aA1 GLU 8 HG3 0.02 -0.05 0.05 -0.04 2.34 2.31 1s9aA1 LEU 9 H 0.05 0.62 -0.03 -0.55 8.37 8.46 1s9aA1 LEU 9 HA 0.05 0.04 0.43 -0.75 4.35 4.11 1s9aA1 LEU 9 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 1s9aA1 LEU 9 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1s9aA1 LEU 9 HG 0.01 0.12 0.09 -0.04 1.64 1.82 1s9aA1 LEU 9 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1s9aA1 LEU 9 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1s9aA1 PHE 10 H 0.19 0.73 -0.06 -0.55 8.34 8.65 1s9aA1 PHE 10 HA 0.08 0.01 0.41 -0.75 4.62 4.37 1s9aA1 PHE 10 HB2 -0.02 -0.04 0.14 -0.04 3.15 3.19 1s9aA1 PHE 10 HB3 0.02 0.10 0.11 -0.04 3.06 3.24 1s9aA1 PHE 10 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.16 1s9aA1 PHE 10 HE2 0.07 0.01 -0.03 -0.04 7.38 7.38 1s9aA1 PHE 10 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 1s9aA1 ASP 11 H 0.14 0.59 -0.10 -0.55 8.40 8.49 1s9aA1 ASP 11 HA -0.02 0.01 0.51 -0.75 4.63 4.37 1s9aA1 ASP 11 HB2 0.05 0.19 0.18 -0.04 2.71 3.09 1s9aA1 ASP 11 HB3 0.02 -0.06 0.01 -0.04 2.70 2.64 1s9aA1 GLU 12 H 0.03 0.43 -0.19 -0.55 8.60 8.33 1s9aA1 GLU 12 HA -0.01 0.03 0.50 -0.75 4.29 4.05 1s9aA1 GLU 12 HB2 0.02 0.10 0.16 -0.04 2.09 2.33 1s9aA1 GLU 12 HB3 0.04 0.09 0.17 -0.04 1.99 2.24 1s9aA1 GLU 12 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 1s9aA1 GLU 12 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1s9aA1 PHE 13 H 0.10 0.66 0.00 -0.55 8.34 8.54 1s9aA1 PHE 13 HA -0.10 -0.01 0.41 -0.75 4.62 4.17 1s9aA1 PHE 13 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 1s9aA1 PHE 13 HB3 -0.24 0.08 0.20 -0.04 3.06 3.07 1s9aA1 PHE 13 HD2 -0.27 0.03 -0.03 -0.04 7.28 6.97 1s9aA1 PHE 13 HE2 -0.07 0.00 -0.04 -0.04 7.38 7.23 1s9aA1 PHE 13 HZ -0.06 0.00 -0.03 -0.04 7.32 7.19 1s9aA1 THR 14 H -0.28 0.59 -0.19 -0.55 8.28 7.85 1s9aA1 THR 14 HA -0.44 0.01 0.57 -0.75 4.39 3.77 1s9aA1 THR 14 HB -0.20 -0.05 0.04 -0.04 4.32 4.07 1s9aA1 THR 14 HG23 -0.70 0.04 0.05 -0.04 1.22 0.57 1s9aA1 ASP 15 H -0.12 0.55 -0.04 -0.55 8.40 8.23 1s9aA1 ASP 15 HA -0.08 -0.01 0.53 -0.75 4.63 4.31 1s9aA1 ASP 15 HB2 -0.05 0.18 0.19 -0.04 2.71 2.99 1s9aA1 ASP 15 HB3 -0.04 -0.07 0.06 -0.04 2.70 2.61 1s9aA1 LEU 16 H -0.14 0.53 -0.24 -0.55 8.37 7.98 1s9aA1 LEU 16 HA -0.04 0.01 0.41 -0.75 4.35 3.98 1s9aA1 LEU 16 HB2 -0.12 0.10 0.19 -0.04 1.64 1.77 1s9aA1 LEU 16 HB3 -0.14 -0.01 -0.04 -0.04 1.64 1.41 1s9aA1 LEU 16 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1s9aA1 LEU 16 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1s9aA1 LEU 16 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1s9aA1 ILE 17 H -0.36 0.60 0.02 -0.55 8.25 7.96 1s9aA1 ILE 17 HA -0.15 0.04 0.55 -0.75 4.18 3.87 1s9aA1 ILE 17 HB -0.43 0.07 0.17 -0.04 1.89 1.67 1s9aA1 ILE 17 HG12 -0.98 0.17 0.11 -0.04 1.49 0.76 1s9aA1 ILE 17 HG13 -1.25 -0.04 0.01 -0.04 1.21 -0.10 1s9aA1 ILE 17 HG23 -0.16 -0.02 -0.04 -0.04 0.93 0.68 1s9aA1 ILE 17 HD13 -0.35 -0.01 -0.01 -0.04 0.88 0.47 1s9aA1 ARG 18 H -0.14 0.62 -0.13 -0.55 8.46 8.26 1s9aA1 ARG 18 HA -0.05 -0.00 0.47 -0.75 4.34 4.01 1s9aA1 ARG 18 HB2 -0.07 0.13 0.22 -0.04 1.90 2.14 1s9aA1 ARG 18 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1s9aA1 ARG 18 HG2 -0.06 -0.06 0.05 -0.04 1.67 1.55 1s9aA1 ARG 18 HG3 -0.10 0.04 0.07 -0.04 1.67 1.64 1s9aA1 ARG 18 HD2 -0.07 0.02 -0.11 -0.04 3.22 3.01 1s9aA1 ARG 18 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1s9aA1 ASP 19 H -0.02 0.60 -0.13 -0.55 8.40 8.30 1s9aA1 ASP 19 HA -0.01 -0.01 0.47 -0.75 4.63 4.32 1s9aA1 ASP 19 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1s9aA1 ASP 19 HB3 0.01 -0.06 0.05 -0.04 2.70 2.65 1s9aA1 PHE 20 H 0.16 0.32 -0.42 -0.55 8.34 7.85 1s9aA1 PHE 20 HA 0.12 0.02 0.47 -0.75 4.62 4.49 1s9aA1 PHE 20 HB2 0.00 0.12 0.16 -0.04 3.15 3.39 1s9aA1 PHE 20 HB3 -0.02 0.10 0.23 -0.04 3.06 3.33 1s9aA1 PHE 20 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 1s9aA1 PHE 20 HE2 -0.09 -0.00 -0.05 -0.04 7.38 7.19 1s9aA1 PHE 20 HZ -0.27 0.02 -0.04 -0.04 7.32 6.99 1s9aA1 ILE 21 H 0.21 0.69 0.07 -0.55 8.25 8.67 1s9aA1 ILE 21 HA 0.12 -0.05 0.45 -0.75 4.18 3.93 1s9aA1 ILE 21 HB 0.01 0.17 0.22 -0.04 1.89 2.25 1s9aA1 ILE 21 HG12 0.06 -0.07 0.05 -0.04 1.49 1.49 1s9aA1 ILE 21 HG13 0.11 0.12 0.12 -0.04 1.21 1.52 1s9aA1 ILE 21 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 1s9aA1 ILE 21 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 1s9aA1 VAL 22 H -0.00 0.54 -0.19 -0.55 8.24 8.04 1s9aA1 VAL 22 HA -0.04 0.01 0.51 -0.75 4.13 3.86 1s9aA1 VAL 22 HB -0.03 0.06 0.18 -0.04 2.12 2.29 1s9aA1 VAL 22 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.76 1s9aA1 VAL 22 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1s9aA1 ARG 23 H -0.08 0.78 0.06 -0.55 8.46 8.66 1s9aA1 ARG 23 HA -0.17 -0.05 0.37 -0.75 4.34 3.73 1s9aA1 ARG 23 HB2 -0.20 0.15 0.32 -0.04 1.90 2.12 1s9aA1 ARG 23 HB3 -0.62 -0.05 -0.03 -0.04 1.80 1.07 1s9aA1 ARG 23 HG2 -0.15 -0.07 0.09 -0.04 1.67 1.50 1s9aA1 ARG 23 HG3 -0.09 0.05 0.08 -0.04 1.67 1.66 1s9aA1 ARG 23 HD2 -0.18 -0.03 0.01 -0.04 3.22 2.98 1s9aA1 ARG 23 HD3 -0.07 -0.05 -0.00 -0.04 3.22 3.06 1s9aA1 HIS 24 H -0.17 0.63 -0.23 -0.55 8.41 8.10 1s9aA1 HIS 24 HA -0.16 0.13 0.70 -0.75 4.63 4.54 1s9aA1 HIS 24 HB2 -0.40 0.06 -0.01 -0.04 3.26 2.87 1s9aA1 HIS 24 HB3 -0.21 -0.06 0.06 -0.04 3.20 2.95 1s9aA1 HIS 24 HD2 -1.41 0.04 0.05 -0.04 6.97 5.60 1s9aA1 HIS 24 HE1 -0.13 -0.02 -0.03 -0.04 7.75 7.53 1s9aA1 GLU 25 H -0.05 0.37 -0.29 -0.55 8.60 8.08 1s9aA1 GLU 25 HA -0.02 0.03 0.35 -0.75 4.29 3.89 1s9aA1 GLU 25 HB2 -0.03 0.06 -0.55 -0.04 2.09 1.53 1s9aA1 GLU 25 HB3 -0.01 -0.10 0.27 -0.04 1.99 2.11 1s9aA1 GLU 25 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1s9aA1 GLU 25 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.28 1s9aA1 ILE 26 H 0.02 0.49 0.10 -0.55 8.25 8.31 1s9aA1 ILE 26 HA 0.04 0.04 0.54 -0.75 4.18 4.06 1s9aA1 ILE 26 HB 0.06 -0.04 0.14 -0.04 1.89 2.02 1s9aA1 ILE 26 HG12 0.08 0.05 -0.11 -0.04 1.49 1.47 1s9aA1 ILE 26 HG13 0.07 0.07 -0.08 -0.04 1.21 1.23 1s9aA1 ILE 26 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1s9aA1 ILE 26 HD13 0.26 -0.02 -0.08 -0.04 0.88 1.01 1s9aA1 THR 27 H 0.04 0.07 0.23 -0.55 8.28 8.07 1s9aA1 THR 27 HA 0.02 0.17 0.39 -0.75 4.39 4.21 1s9aA1 THR 27 HB 0.03 -0.04 0.18 -0.04 4.32 4.44 1s9aA1 THR 27 HG23 0.02 0.07 0.10 -0.04 1.22 1.37 1s9aA1 THR 28 H 0.04 0.18 0.16 -0.55 8.28 8.10 1s9aA1 THR 28 HA 0.15 0.09 0.58 -0.75 4.39 4.46 1s9aA1 THR 28 HB 0.05 0.02 0.16 -0.04 4.32 4.50 1s9aA1 THR 28 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 1s9aA1 PRO 29 HA 0.04 0.09 0.50 -0.51 4.44 4.56 1s9aA1 PRO 29 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 1s9aA1 PRO 29 HB3 0.02 0.08 0.06 -0.04 2.02 2.15 1s9aA1 PRO 29 HG2 0.02 0.10 0.08 -0.04 2.03 2.18 1s9aA1 PRO 29 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1s9aA1 PRO 29 HD2 0.04 0.05 0.07 -0.04 3.68 3.80 1s9aA1 PRO 29 HD3 0.04 0.11 0.16 -0.04 3.65 3.91 1s9aA1 GLU 30 H 0.05 0.11 -0.18 -0.55 8.60 8.03 1s9aA1 GLU 30 HA 0.02 0.06 0.36 -0.75 4.29 3.97 1s9aA1 GLU 30 HB2 0.06 -0.10 0.16 -0.04 2.09 2.17 1s9aA1 GLU 30 HB3 0.07 0.07 -0.04 -0.04 1.99 2.06 1s9aA1 GLU 30 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 1s9aA1 GLU 30 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1s9aA1 TYR 31 H 0.19 0.65 -0.18 -0.55 8.29 8.39 1s9aA1 TYR 31 HA 0.03 0.01 0.46 -0.75 4.56 4.30 1s9aA1 TYR 31 HB2 0.02 0.07 0.04 -0.04 3.06 3.15 1s9aA1 TYR 31 HB3 0.02 0.12 0.19 -0.04 2.98 3.27 1s9aA1 TYR 31 HD2 0.02 0.00 0.01 -0.04 7.15 7.15 1s9aA1 TYR 31 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 1s9aA1 GLU 32 H 0.05 0.58 -0.13 -0.55 8.60 8.55 1s9aA1 GLU 32 HA -0.23 -0.01 0.50 -0.75 4.29 3.79 1s9aA1 GLU 32 HB2 0.01 0.17 0.26 -0.04 2.09 2.48 1s9aA1 GLU 32 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 1s9aA1 GLU 32 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.27 1s9aA1 GLU 32 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1s9aA1 THR 33 H -0.01 0.54 -0.12 -0.55 8.28 8.14 1s9aA1 THR 33 HA -0.01 0.02 0.43 -0.75 4.39 4.07 1s9aA1 THR 33 HB -0.02 0.15 0.11 -0.04 4.32 4.51 1s9aA1 THR 33 HG23 -0.06 -0.01 -0.00 -0.04 1.22 1.10 1s9aA1 ILE 34 H -0.02 0.45 -0.22 -0.55 8.25 7.91 1s9aA1 ILE 34 HA 0.04 0.04 0.48 -0.75 4.18 3.98 1s9aA1 ILE 34 HB 0.04 0.13 0.22 -0.04 1.89 2.24 1s9aA1 ILE 34 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1s9aA1 ILE 34 HG13 0.01 0.00 0.02 -0.04 1.21 1.20 1s9aA1 ILE 34 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1s9aA1 ILE 34 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.78 1s9aA1 MET 35 H -0.15 0.73 0.04 -0.55 8.47 8.54 1s9aA1 MET 35 HA -0.06 -0.01 0.45 -0.75 4.52 4.15 1s9aA1 MET 35 HB2 -0.41 -0.00 0.13 -0.04 2.15 1.83 1s9aA1 MET 35 HB3 -0.27 0.07 0.25 -0.04 2.03 2.04 1s9aA1 MET 35 HG2 -0.09 0.02 -0.19 -0.04 2.63 2.32 1s9aA1 MET 35 HG3 -0.08 -0.06 0.00 -0.04 2.56 2.38 1s9aA1 MET 35 HE3 -0.06 -0.00 -0.01 -0.04 2.10 1.98 1s9aA1 GLN 36 H -0.05 0.73 -0.18 -0.55 8.47 8.43 1s9aA1 GLN 36 HA -0.03 0.01 0.44 -0.75 4.36 4.03 1s9aA1 GLN 36 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 1s9aA1 GLN 36 HB3 0.00 0.07 0.15 -0.04 2.02 2.20 1s9aA1 GLN 36 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 1s9aA1 GLN 36 HG3 0.01 -0.00 -0.13 -0.04 2.39 2.22 1s9aA1 GLN 36 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1s9aA1 GLN 36 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.64 1s9aA1 TYR 37 H 0.10 0.54 -0.22 -0.55 8.29 8.16 1s9aA1 TYR 37 HA -0.05 -0.01 0.37 -0.75 4.56 4.11 1s9aA1 TYR 37 HB2 -0.06 0.05 0.14 -0.04 3.06 3.15 1s9aA1 TYR 37 HB3 -0.05 0.06 0.22 -0.04 2.98 3.16 1s9aA1 TYR 37 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 1s9aA1 TYR 37 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.79 1s9aA1 MET 38 H 0.07 0.68 -0.14 -0.55 8.47 8.53 1s9aA1 MET 38 HA -0.15 -0.02 0.37 -0.75 4.52 3.97 1s9aA1 MET 38 HB2 0.09 0.17 0.17 -0.04 2.15 2.54 1s9aA1 MET 38 HB3 0.29 -0.08 0.00 -0.04 2.03 2.21 1s9aA1 MET 38 HG2 0.28 -0.07 0.02 -0.04 2.63 2.82 1s9aA1 MET 38 HG3 0.15 0.18 0.05 -0.04 2.56 2.89 1s9aA1 MET 38 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 1s9aA1 ILE 39 H -0.03 0.47 -0.25 -0.55 8.25 7.89 1s9aA1 ILE 39 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 1s9aA1 ILE 39 HB -0.04 0.19 0.21 -0.04 1.89 2.21 1s9aA1 ILE 39 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 1s9aA1 ILE 39 HG13 0.01 0.15 0.11 -0.04 1.21 1.45 1s9aA1 ILE 39 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1s9aA1 ILE 39 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1s9aA1 SER 40 H -0.18 0.48 -0.18 -0.55 8.46 8.04 1s9aA1 SER 40 HA -0.13 0.01 0.38 -0.75 4.49 4.00 1s9aA1 SER 40 HB2 -0.11 -0.03 0.09 -0.04 3.95 3.86 1s9aA1 SER 40 HB3 -0.13 0.14 0.15 -0.04 3.93 4.05 1s9aA1 VAL 41 H -0.59 0.49 -0.21 -0.55 8.24 7.38 1s9aA1 VAL 41 HA -0.53 -0.01 0.51 -0.75 4.13 3.34 1s9aA1 VAL 41 HB -1.61 0.22 0.16 -0.04 2.12 0.85 1s9aA1 VAL 41 HG13 -1.66 -0.04 -0.21 -0.04 0.97 -0.98 1s9aA1 VAL 41 HG23 -1.15 0.07 0.00 -0.04 0.95 -0.16 1s9aA1 GLY 42 H -0.37 0.50 -0.07 -0.55 8.43 7.95 1s9aA1 GLY 42 HA2 -0.01 -0.07 0.50 -0.51 4.01 3.93 1s9aA1 GLY 42 HA3 0.08 0.11 0.36 -0.51 4.01 4.05 1s9aA1 GLU 43 H -0.11 0.54 -0.02 -0.55 8.60 8.46 1s9aA1 GLU 43 HA -0.03 0.04 0.50 -0.75 4.29 4.06 1s9aA1 GLU 43 HB2 -0.08 0.02 0.16 -0.04 2.09 2.15 1s9aA1 GLU 43 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.93 1s9aA1 GLU 43 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 1s9aA1 GLU 43 HG3 -0.02 0.00 0.03 -0.04 2.34 2.30 1s9aA1 ALA 44 H -0.15 0.29 -0.42 -0.55 8.40 7.57 1s9aA1 ALA 44 HA -0.04 0.15 0.81 -0.75 4.34 4.50 1s9aA1 ALA 44 HB3 -0.09 -0.03 0.17 -0.04 1.41 1.42 1s9aA1 GLY 45 H -0.05 0.34 -0.36 -0.55 8.43 7.81 1s9aA1 GLY 45 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 1s9aA1 GLY 45 HA3 0.04 0.07 0.52 -0.51 4.01 4.14 1s9aA1 GLU 46 H -0.18 0.65 0.06 -0.55 8.60 8.59 1s9aA1 GLU 46 HA 0.06 0.23 0.54 -0.75 4.29 4.36 1s9aA1 GLU 46 HB2 -0.17 0.11 0.09 -0.04 2.09 2.07 1s9aA1 GLU 46 HB3 -0.02 -0.12 0.08 -0.04 1.99 1.89 1s9aA1 GLU 46 HG2 0.07 0.00 0.01 -0.04 2.34 2.37 1s9aA1 GLU 46 HG3 0.01 0.26 -0.14 -0.04 2.34 2.43 1s9aA1 TRP 47 H 0.08 0.17 -0.17 -0.55 7.97 7.51 1s9aA1 TRP 47 HA 0.12 0.01 0.29 -0.75 4.62 4.28 1s9aA1 TRP 47 HB2 0.03 0.06 0.07 -0.04 3.23 3.35 1s9aA1 TRP 47 HB3 0.05 0.02 -0.03 -0.04 3.23 3.24 1s9aA1 TRP 47 HD1 -0.02 0.05 0.01 -0.04 7.22 7.21 1s9aA1 TRP 47 HE1 -0.08 0.04 0.03 -0.04 10.20 10.15 1s9aA1 TRP 47 HE3 0.08 -0.07 0.05 -0.04 7.59 7.61 1s9aA1 TRP 47 HZ2 -0.18 0.03 0.05 -0.04 7.44 7.30 1s9aA1 TRP 47 HZ3 -0.89 0.01 -0.04 -0.04 7.13 6.18 1s9aA1 TRP 47 HH2 -0.44 0.02 -0.00 -0.04 7.19 6.72 1s9aA1 PRO 48 HA 0.15 0.03 0.45 -0.51 4.44 4.56 1s9aA1 PRO 48 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 1s9aA1 PRO 48 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1s9aA1 PRO 48 HG2 0.12 0.15 0.05 -0.04 2.03 2.31 1s9aA1 PRO 48 HG3 0.12 0.02 0.04 -0.04 2.03 2.17 1s9aA1 PRO 48 HD2 0.18 0.22 -0.13 -0.04 3.68 3.90 1s9aA1 PRO 48 HD3 0.28 0.06 0.05 -0.04 3.65 3.99 1s9aA1 LEU 49 H 0.06 0.20 -0.17 -0.55 8.37 7.92 1s9aA1 LEU 49 HA -0.15 0.02 0.38 -0.75 4.35 3.85 1s9aA1 LEU 49 HB2 -0.05 0.04 0.10 -0.04 1.64 1.69 1s9aA1 LEU 49 HB3 0.07 0.05 0.16 -0.04 1.64 1.89 1s9aA1 LEU 49 HG 0.02 0.00 -0.31 -0.04 1.64 1.30 1s9aA1 LEU 49 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1s9aA1 LEU 49 HD23 0.11 -0.01 0.01 -0.04 0.89 0.96 1s9aA1 TRP 50 H 0.32 0.83 -0.04 -0.55 7.97 8.53 1s9aA1 TRP 50 HA 0.01 0.02 0.40 -0.75 4.62 4.30 1s9aA1 TRP 50 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 1s9aA1 TRP 50 HB3 0.35 0.04 0.11 -0.04 3.23 3.69 1s9aA1 TRP 50 HD1 0.15 -0.09 -0.07 -0.04 7.22 7.17 1s9aA1 TRP 50 HE1 0.45 0.04 -0.05 -0.04 10.20 10.59 1s9aA1 TRP 50 HE3 0.59 0.02 -0.28 -0.04 7.59 7.87 1s9aA1 TRP 50 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.38 1s9aA1 TRP 50 HZ3 0.68 -0.01 -0.07 -0.04 7.13 7.69 1s9aA1 TRP 50 HH2 0.18 0.01 -0.05 -0.04 7.19 7.29 1s9aA1 LEU 51 H 0.58 0.68 0.02 -0.55 8.37 9.10 1s9aA1 LEU 51 HA 0.70 0.02 0.27 -0.75 4.35 4.59 1s9aA1 LEU 51 HB2 0.31 0.08 0.10 -0.04 1.64 2.09 1s9aA1 LEU 51 HB3 0.39 -0.07 0.02 -0.04 1.64 1.94 1s9aA1 LEU 51 HG 0.83 0.06 0.10 -0.04 1.64 2.59 1s9aA1 LEU 51 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.93 1s9aA1 LEU 51 HD23 0.51 -0.01 -0.01 -0.04 0.89 1.34 1s9aA1 ASP 52 H 0.10 0.65 -0.13 -0.55 8.40 8.47 1s9aA1 ASP 52 HA 0.03 -0.14 0.54 -0.75 4.63 4.30 1s9aA1 ASP 52 HB2 -0.08 0.19 0.12 -0.04 2.71 2.89 1s9aA1 ASP 52 HB3 -0.09 -0.08 -0.03 -0.04 2.70 2.46 1s9aA1 ALA 53 H -0.24 0.50 -0.25 -0.55 8.40 7.86 1s9aA1 ALA 53 HA -0.33 -0.05 0.40 -0.75 4.34 3.60 1s9aA1 ALA 53 HB3 -0.87 0.04 0.13 -0.04 1.41 0.67 1s9aA1 PHE 54 H -0.49 0.23 -0.19 -0.55 8.34 7.34 1s9aA1 PHE 54 HA -0.41 0.25 0.66 -0.75 4.62 4.37 1s9aA1 PHE 54 HB2 -1.37 -0.03 0.06 -0.04 3.15 1.76 1s9aA1 PHE 54 HB3 -1.09 -0.03 0.04 -0.04 3.06 1.93 1s9aA1 PHE 54 HD2 -1.26 0.03 -0.04 -0.04 7.28 5.97 1s9aA1 PHE 54 HE2 -1.18 -0.02 -0.02 -0.04 7.38 6.12 1s9aA1 PHE 54 HZ -0.33 -0.03 -0.03 -0.04 7.32 6.89 1s9aA1 PHE 55 H -0.02 0.49 0.12 -0.55 8.34 8.38 1s9aA1 PHE 55 HA 0.06 0.22 1.00 -0.75 4.62 5.15 1s9aA1 PHE 55 HB2 0.12 0.11 0.11 -0.04 3.15 3.46 1s9aA1 PHE 55 HB3 0.08 -0.08 0.04 -0.04 3.06 3.06 1s9aA1 PHE 55 HD2 0.20 0.00 -0.01 -0.04 7.28 7.43 1s9aA1 PHE 55 HE2 0.33 -0.00 -0.05 -0.04 7.38 7.62 1s9aA1 PHE 55 HZ 0.12 0.00 -0.05 -0.04 7.32 7.36 1s9aA1 GLU 56 H 0.09 0.31 0.23 -0.55 8.60 8.68 1s9aA1 GLU 56 HA 0.09 -0.01 0.36 -0.75 4.29 3.97 1s9aA1 GLU 56 HB2 0.04 -0.02 0.20 -0.04 2.09 2.27 1s9aA1 GLU 56 HB3 0.01 0.14 0.07 -0.04 1.99 2.17 1s9aA1 GLU 56 HG2 0.03 -0.01 0.05 -0.04 2.34 2.38 1s9aA1 GLU 56 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 1s9aA1 THR 57 H 0.03 0.28 -0.38 -0.55 8.28 7.67 1s9aA1 THR 57 HA 0.04 0.01 0.46 -0.75 4.39 4.14 1s9aA1 THR 57 HB 0.04 -0.02 -0.00 -0.04 4.32 4.30 1s9aA1 THR 57 HG23 0.03 0.03 0.04 -0.04 1.22 1.27 1s9aA1 THR 58 H 0.11 0.33 -0.15 -0.55 8.28 8.03 1s9aA1 THR 58 HA 0.08 0.05 0.35 -0.75 4.39 4.12 1s9aA1 THR 58 HB 0.13 0.02 0.10 -0.04 4.32 4.53 1s9aA1 THR 58 HG23 0.08 -0.01 0.01 -0.04 1.22 1.27 1s9aA1 VAL 59 H 0.10 0.36 -0.05 -0.55 8.24 8.10 1s9aA1 VAL 59 HA 0.05 0.04 0.53 -0.75 4.13 4.00 1s9aA1 VAL 59 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 1s9aA1 VAL 59 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1s9aA1 VAL 59 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 1s9aA1 ASP 60 H 0.06 0.70 -0.22 -0.55 8.40 8.40 1s9aA1 ASP 60 HA 0.06 -0.03 0.43 -0.75 4.63 4.34 1s9aA1 ASP 60 HB2 0.04 -0.10 0.02 -0.04 2.71 2.63 1s9aA1 ASP 60 HB3 0.06 0.18 0.17 -0.04 2.70 3.07 1s9aA1 SER 61 H 0.07 0.49 -0.10 -0.55 8.46 8.38 1s9aA1 SER 61 HA 0.09 0.04 0.35 -0.75 4.49 4.22 1s9aA1 SER 61 HB2 0.06 -0.08 0.08 -0.04 3.95 3.97 1s9aA1 SER 61 HB3 0.06 0.07 0.12 -0.04 3.93 4.15 1s9aA1 VAL 62 H 0.07 0.32 -0.29 -0.55 8.24 7.79 1s9aA1 VAL 62 HA 0.06 0.10 0.49 -0.75 4.13 4.02 1s9aA1 VAL 62 HB 0.04 -0.07 0.05 -0.04 2.12 2.10 1s9aA1 VAL 62 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.95 1s9aA1 VAL 62 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 1s9aA1 SER 63 H 0.09 0.30 -0.18 -0.55 8.46 8.13 1s9aA1 SER 63 HA 0.07 0.00 0.42 -0.75 4.49 4.23 1s9aA1 SER 63 HB2 0.06 -0.12 0.07 -0.04 3.95 3.93 1s9aA1 SER 63 HB3 0.08 0.26 0.19 -0.04 3.93 4.42 1s9aA1 TYR 64 H 0.20 0.44 -0.03 -0.55 8.29 8.34 1s9aA1 TYR 64 HA 0.06 0.08 0.83 -0.75 4.56 4.77 1s9aA1 TYR 64 HB2 0.05 -0.06 -0.06 -0.04 3.06 2.96 1s9aA1 TYR 64 HB3 0.10 0.03 0.04 -0.04 2.98 3.10 1s9aA1 TYR 64 HD2 0.11 -0.03 -0.03 -0.04 7.15 7.16 1s9aA1 TYR 64 HE2 0.16 0.08 0.02 -0.04 6.85 7.07 1s9aA1 GLY 65 H -0.24 0.09 0.14 -0.55 8.43 7.88 1s9aA1 GLY 65 HA2 0.14 0.20 0.75 -0.51 4.01 4.59 1s9aA1 GLY 65 HA3 0.15 0.01 0.31 -0.51 4.01 3.97 1s9aA1 LYS 66 H 0.10 0.09 0.18 -0.55 8.42 8.24 1s9aA1 LYS 66 HA -0.02 0.15 0.71 -0.75 4.32 4.41 1s9aA1 LYS 66 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.85 1s9aA1 LYS 66 HB3 -0.14 0.00 0.13 -0.04 1.79 1.74 1s9aA1 LYS 66 HG2 0.03 0.03 0.06 -0.04 1.46 1.55 1s9aA1 LYS 66 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 1s9aA1 LYS 66 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.66 1s9aA1 LYS 66 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.65 1s9aA1 LYS 66 HE2 0.03 0.05 0.04 -0.04 2.99 3.06 1s9aA1 LYS 66 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1s9aA1 GLY 67 H -0.73 0.35 0.21 -0.55 8.43 7.72 1s9aA1 GLY 67 HA2 -0.66 0.04 0.27 -0.51 4.01 3.15 1s9aA1 GLY 67 HA3 -2.39 0.07 0.52 -0.51 4.01 1.70 1s9aA1 ASN 68 H -0.76 0.16 0.08 -0.55 8.53 7.46 1s9aA1 ASN 68 HA -0.24 0.23 0.83 -0.75 4.76 4.82 1s9aA1 ASN 68 HB2 -0.04 0.03 0.17 -0.04 2.88 3.00 1s9aA1 ASN 68 HB3 -0.11 -0.03 0.08 -0.04 2.79 2.69 1s9aA1 ASN 68 HD21 0.15 0.10 0.13 -0.04 7.03 7.38 1s9aA1 ASN 68 HD22 0.07 0.00 0.12 -0.04 7.74 7.89 1s9aA1 TRP 69 H -0.94 0.14 -0.68 -0.55 7.97 5.94 1s9aA1 TRP 69 HA 0.08 0.11 0.65 -0.75 4.62 4.70 1s9aA1 TRP 69 HB2 0.14 0.22 -0.05 -0.04 3.23 3.50 1s9aA1 TRP 69 HB3 0.08 -0.07 -0.26 -0.04 3.23 2.93 1s9aA1 TRP 69 HD1 0.28 0.35 -0.36 -0.04 7.22 7.44 1s9aA1 TRP 69 HE1 -0.12 0.62 -0.07 -0.04 10.20 10.59 1s9aA1 TRP 69 HE3 0.04 0.03 -0.24 -0.04 7.59 7.38 1s9aA1 TRP 69 HZ2 -0.10 0.08 -0.32 -0.04 7.44 7.06 1s9aA1 TRP 69 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 1s9aA1 TRP 69 HH2 -0.03 0.01 0.00 -0.04 7.19 7.14 1s9aA1 THR 70 H 0.40 0.52 0.26 -0.55 8.28 8.91 1s9aA1 THR 70 HA 0.26 0.02 0.50 -0.75 4.39 4.42 1s9aA1 THR 70 HB 0.40 0.04 0.09 -0.04 4.32 4.81 1s9aA1 THR 70 HG23 0.48 0.08 -0.04 -0.04 1.22 1.70 1s9aA1 SER 71 H 0.19 0.06 0.20 -0.55 8.46 8.37 1s9aA1 SER 71 HA 0.36 0.07 0.58 -0.75 4.49 4.75 1s9aA1 SER 71 HB2 0.13 -0.06 0.09 -0.04 3.95 4.06 1s9aA1 SER 71 HB3 0.14 0.16 0.04 -0.04 3.93 4.22 1s9aA1 SER 72 H 0.28 0.08 0.13 -0.55 8.46 8.40 1s9aA1 SER 72 HA -0.03 0.16 0.68 -0.75 4.49 4.55 1s9aA1 SER 72 HB2 -0.20 0.18 0.26 -0.04 3.95 4.16 1s9aA1 SER 72 HB3 -0.55 -0.05 0.14 -0.04 3.93 3.42 1s9aA1 ALA 73 H -0.03 0.63 0.36 -0.55 8.40 8.82 1s9aA1 ALA 73 HA 0.04 0.10 0.37 -0.75 4.34 4.10 1s9aA1 ALA 73 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1s9aA1 ILE 74 H 0.02 0.13 0.04 -0.55 8.25 7.88 1s9aA1 ILE 74 HA 0.02 0.05 0.28 -0.75 4.18 3.78 1s9aA1 ILE 74 HB 0.01 -0.15 0.01 -0.04 1.89 1.71 1s9aA1 ILE 74 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 1s9aA1 ILE 74 HG13 0.01 0.02 -0.29 -0.04 1.21 0.90 1s9aA1 ILE 74 HG23 0.02 0.06 -0.23 -0.04 0.93 0.74 1s9aA1 ILE 74 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.69 1s9aA1 GLN 75 H 0.03 0.06 0.14 -0.55 8.47 8.15 1s9aA1 GLN 75 HA 0.17 0.19 0.61 -0.75 4.36 4.58 1s9aA1 GLN 75 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 1s9aA1 GLN 75 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1s9aA1 GLN 75 HG2 0.12 0.08 -0.15 -0.04 2.40 2.41 1s9aA1 GLN 75 HG3 0.18 -0.01 0.01 -0.04 2.39 2.53 1s9aA1 GLN 75 HE21 0.00 -0.04 -0.09 -0.04 6.97 6.80 1s9aA1 GLN 75 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.56 1s9aA1 GLY 76 H 0.01 -0.08 -0.10 -0.55 8.43 7.71 1s9aA1 GLY 76 HA2 -0.09 0.02 0.23 -0.51 4.01 3.67 1s9aA1 GLY 76 HA3 -0.06 0.13 0.46 -0.51 4.01 4.03 1s9aA1 PRO 77 HA -0.24 0.13 0.45 -0.51 4.44 4.27 1s9aA1 PRO 77 HB2 -0.55 0.08 -0.02 -0.04 2.28 1.75 1s9aA1 PRO 77 HB3 -0.30 -0.08 -0.19 -0.04 2.02 1.41 1s9aA1 PRO 77 HG2 -2.46 0.11 -0.07 -0.04 2.03 -0.43 1s9aA1 PRO 77 HG3 -0.71 -0.02 -0.02 -0.04 2.03 1.24 1s9aA1 PRO 77 HD2 -0.57 0.15 0.11 -0.04 3.68 3.33 1s9aA1 PRO 77 HD3 -0.33 0.09 0.08 -0.04 3.65 3.46 1s9aA1 PHE 78 H -0.37 0.14 -0.33 -0.55 8.34 7.23 1s9aA1 PHE 78 HA -1.55 0.26 0.49 -0.75 4.62 3.07 1s9aA1 PHE 78 HB2 -0.81 0.01 -0.04 -0.04 3.15 2.27 1s9aA1 PHE 78 HB3 -0.62 0.03 0.05 -0.04 3.06 2.48 1s9aA1 PHE 78 HD2 -1.05 0.10 -0.18 -0.04 7.28 6.11 1s9aA1 PHE 78 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1s9aA1 PHE 78 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1s9aA1 PHE 79 H -0.16 0.08 -0.39 -0.55 8.34 7.32 1s9aA1 PHE 79 HA -1.64 0.11 0.57 -0.75 4.62 2.90 1s9aA1 PHE 79 HB2 -0.98 0.07 -0.04 -0.04 3.15 2.16 1s9aA1 PHE 79 HB3 -0.43 -0.01 -0.09 -0.04 3.06 2.49 1s9aA1 PHE 79 HD2 -1.62 0.02 -0.16 -0.04 7.28 5.47 1s9aA1 PHE 79 HE2 -0.30 -0.04 -0.14 -0.04 7.38 6.86 1s9aA1 PHE 79 HZ -0.20 -0.08 -0.11 -0.04 7.32 6.89 1s9aA1 LYS 80 H -1.97 0.23 0.07 -0.55 8.42 6.18 1s9aA1 LYS 80 HA -0.59 0.07 0.67 -0.75 4.32 3.72 1s9aA1 LYS 80 HB2 -0.20 0.15 -0.34 -0.04 1.87 1.43 1s9aA1 LYS 80 HB3 -0.31 -0.04 -0.05 -0.04 1.79 1.35 1s9aA1 LYS 80 HG2 -1.06 -0.04 -0.16 -0.04 1.46 0.16 1s9aA1 LYS 80 HG3 -0.49 0.13 -0.12 -0.04 1.46 0.93 1s9aA1 LYS 80 HD2 -0.47 0.07 0.02 -0.04 1.69 1.27 1s9aA1 LYS 80 HD3 -1.46 -0.00 -0.07 -0.04 1.68 0.11 1s9aA1 LYS 80 HE2 -0.96 0.03 -0.06 -0.04 2.99 1.96 1s9aA1 LYS 80 HE3 -0.46 -0.08 0.01 -0.04 2.99 2.41 1s9aA1 GLU 81 H -0.43 0.12 0.06 -0.55 8.60 7.80 1s9aA1 GLU 81 HA -0.32 0.09 0.53 -0.75 4.29 3.83 1s9aA1 GLU 81 HB2 -0.15 0.02 0.05 -0.04 2.09 1.97 1s9aA1 GLU 81 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.89 1s9aA1 GLU 81 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.23 1s9aA1 GLU 81 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 1s9aA1 GLY 82 H -0.10 0.10 0.11 -0.55 8.43 8.00 1s9aA1 GLY 82 HA2 -0.13 0.02 0.28 -0.51 4.01 3.67 1s9aA1 GLY 82 HA3 -0.11 0.04 0.32 -0.51 4.01 3.75 1s9aA1 ALA 83 H -0.25 0.01 -0.24 -0.55 8.40 7.37 1s9aA1 ALA 83 HA -1.37 0.13 0.47 -0.75 4.34 2.81 1s9aA1 ALA 83 HB3 -0.12 0.02 -0.15 -0.04 1.41 1.12 1s9aA1 PRO 84 HA -0.16 0.01 0.36 -0.51 4.44 4.14 1s9aA1 PRO 84 HB2 -0.05 0.13 0.02 -0.04 2.28 2.34 1s9aA1 PRO 84 HB3 -0.09 -0.01 0.14 -0.04 2.02 2.01 1s9aA1 PRO 84 HG2 -0.04 0.09 0.20 -0.04 2.03 2.25 1s9aA1 PRO 84 HG3 -0.01 0.03 0.17 -0.04 2.03 2.18 1s9aA1 PRO 84 HD2 -0.19 0.14 0.07 -0.04 3.68 3.67 1s9aA1 PRO 84 HD3 -0.65 0.11 0.23 -0.04 3.65 3.30 1s9aA1 LEU 85 H -0.07 0.07 0.19 -0.55 8.37 8.01 1s9aA1 LEU 85 HA -0.03 0.10 0.64 -0.75 4.35 4.31 1s9aA1 LEU 85 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 1s9aA1 LEU 85 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 1s9aA1 LEU 85 HG -0.00 0.03 -0.42 -0.04 1.64 1.21 1s9aA1 LEU 85 HD13 0.00 0.02 -0.08 -0.04 0.93 0.84 1s9aA1 LEU 85 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1s9aA1 LEU 86 H -0.01 0.69 0.36 -0.55 8.37 8.86 1s9aA1 LEU 86 HA 0.01 0.10 0.94 -0.75 4.35 4.64 1s9aA1 LEU 86 HB2 0.00 0.15 0.11 -0.04 1.64 1.87 1s9aA1 LEU 86 HB3 0.03 -0.12 -0.06 -0.04 1.64 1.46 1s9aA1 LEU 86 HG 0.03 0.10 -0.08 -0.04 1.64 1.65 1s9aA1 LEU 86 HD13 -0.00 0.06 -0.12 -0.04 0.93 0.82 1s9aA1 LEU 86 HD23 -0.02 -0.04 -0.22 -0.04 0.89 0.57 1s9aA1 THR 87 H 0.02 0.24 0.18 -0.55 8.28 8.17 1s9aA1 THR 87 HA 0.03 0.22 0.77 -0.75 4.39 4.65 1s9aA1 THR 87 HB 0.02 -0.06 0.11 -0.04 4.32 4.34 1s9aA1 THR 87 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 1s9aA1 GLY 88 H 0.02 0.19 0.14 -0.55 8.43 8.23 1s9aA1 GLY 88 HA2 0.02 -0.01 0.27 -0.51 4.01 3.77 1s9aA1 GLY 88 HA3 0.02 0.20 0.80 -0.51 4.01 4.52 1s9aA1 LYS 89 H 0.02 0.10 0.04 -0.55 8.42 8.01 1s9aA1 PRO 90 HA -0.14 0.16 0.53 -0.51 4.44 4.48 1s9aA1 PRO 90 HB2 -0.64 0.07 -0.09 -0.04 2.28 1.58 1s9aA1 PRO 90 HB3 -0.31 0.01 0.04 -0.04 2.02 1.72 1s9aA1 PRO 90 HG2 0.08 0.03 0.04 -0.04 2.03 2.14 1s9aA1 PRO 90 HG3 0.06 0.01 0.01 -0.04 2.03 2.07 1s9aA1 PRO 90 HD2 0.03 0.05 0.12 -0.04 3.68 3.83 1s9aA1 PRO 90 HD3 0.01 0.06 0.03 -0.04 3.65 3.72 1s9aA1 ALA 91 H -0.02 0.24 -0.18 -0.55 8.40 7.89 1s9aA1 ALA 91 HA 0.04 0.04 0.17 -0.75 4.34 3.83 1s9aA1 ALA 91 HB3 0.07 0.04 -0.05 -0.04 1.41 1.42 1s9aA1 THR 92 H 0.07 0.18 0.12 -0.55 8.28 8.10 1s9aA1 THR 92 HA 0.21 0.12 1.03 -0.75 4.39 4.99 1s9aA1 THR 92 HB 0.11 -0.05 0.00 -0.04 4.32 4.34 1s9aA1 THR 92 HG23 0.23 0.03 -0.09 -0.04 1.22 1.34 1s9aA1 LEU 93 H 0.18 0.49 0.23 -0.55 8.37 8.72 1s9aA1 LEU 93 HA 0.02 0.11 0.39 -0.75 4.35 4.12 1s9aA1 LEU 93 HB2 0.11 -0.05 0.14 -0.04 1.64 1.79 1s9aA1 LEU 93 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.56 1s9aA1 LEU 93 HG 0.06 0.05 -0.08 -0.04 1.64 1.63 1s9aA1 LEU 93 HD13 -0.09 -0.03 -0.25 -0.04 0.93 0.52 1s9aA1 LEU 93 HD23 -0.23 -0.01 -0.25 -0.04 0.89 0.36 1s9aA1 PRO 94 HA 0.04 0.02 0.58 -0.51 4.44 4.57 1s9aA1 PRO 94 HB2 0.04 0.07 0.18 -0.04 2.28 2.53 1s9aA1 PRO 94 HB3 0.04 -0.01 0.22 -0.04 2.02 2.23 1s9aA1 PRO 94 HG2 0.06 -0.24 0.15 -0.04 2.03 1.96 1s9aA1 PRO 94 HG3 0.06 0.07 0.22 -0.04 2.03 2.34 1s9aA1 PRO 94 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 1s9aA1 PRO 94 HD3 0.03 0.18 0.27 -0.04 3.65 4.08 1s9aA1 MET 95 H 0.03 0.27 0.26 -0.55 8.47 8.48 1s9aA1 MET 95 HA 0.02 0.05 0.80 -0.75 4.52 4.63 1s9aA1 MET 95 HB2 0.06 0.19 -0.04 -0.04 2.15 2.32 1s9aA1 MET 95 HB3 0.03 0.02 -0.08 -0.04 2.03 1.96 1s9aA1 MET 95 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 1s9aA1 MET 95 HG3 0.04 -0.03 0.02 -0.04 2.56 2.55 1s9aA1 MET 95 HE3 0.07 -0.01 -0.10 -0.04 2.10 2.02 1s9aA1 ARG 96 H -0.00 0.10 0.14 -0.55 8.46 8.15 1s9aA1 ARG 96 HA -0.01 0.08 0.64 -0.75 4.34 4.29 1s9aA1 ARG 96 HB2 -0.02 0.00 0.01 -0.04 1.90 1.86 1s9aA1 ARG 96 HB3 -0.02 0.05 0.08 -0.04 1.80 1.88 1s9aA1 ARG 96 HG2 -0.03 0.02 0.05 -0.04 1.67 1.66 1s9aA1 ARG 96 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1s9aA1 ARG 96 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 1s9aA1 ARG 96 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.20 1s9aA1 ALA 97 H -0.01 0.09 0.14 -0.55 8.40 8.08 1s9aA1 ALA 97 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1s9aA1 ALA 97 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1s9aA1 ASP 98 H -0.00 0.10 0.16 -0.55 8.40 8.12 1s9aA1 ASP 98 HA -0.01 0.04 0.29 -0.75 4.63 4.19 1s9aA1 ASP 98 HB2 -0.01 0.10 -0.08 -0.04 2.71 2.68 1s9aA1 ASP 98 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 1s9aA1 GLU 99 H -0.01 0.21 -0.19 -0.55 8.60 8.07 1s9aA1 GLU 99 HA -0.01 0.03 0.36 -0.75 4.29 3.91 1s9aA1 GLU 99 HB2 0.00 0.08 0.09 -0.04 2.09 2.22 1s9aA1 GLU 99 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 1s9aA1 GLU 99 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1s9aA1 GLU 99 HG3 0.01 0.16 -0.03 -0.04 2.34 2.44 1s9aA1 PRO 100 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1s9aA1 PRO 100 HB2 -0.01 -0.08 0.06 -0.04 2.28 2.21 1s9aA1 PRO 100 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1s9aA1 PRO 100 HG2 -0.01 -0.07 0.12 -0.04 2.03 2.03 1s9aA1 PRO 100 HG3 -0.02 0.08 0.13 -0.04 2.03 2.19 1s9aA1 PRO 100 HD2 -0.01 -0.03 0.25 -0.04 3.68 3.85 1s9aA1 PRO 100 HD3 -0.02 0.27 0.27 -0.04 3.65 4.13 1s9aA1 GLY 101 H -0.05 0.14 0.21 -0.55 8.43 8.18 1s9aA1 GLY 101 HA2 -0.05 -0.03 0.25 -0.51 4.01 3.67 1s9aA1 GLY 101 HA3 -0.05 0.24 0.82 -0.51 4.01 4.51 1s9aA1 ASP 102 H -0.09 0.17 0.17 -0.55 8.40 8.10 1s9aA1 ASP 102 HA -0.17 0.10 0.78 -0.75 4.63 4.59 1s9aA1 ASP 102 HB2 -0.12 -0.02 0.17 -0.04 2.71 2.70 1s9aA1 ASP 102 HB3 -0.14 0.10 -0.04 -0.04 2.70 2.58 1s9aA1 ARG 103 H -0.40 0.13 0.22 -0.55 8.46 7.86 1s9aA1 ARG 103 HA -0.30 0.19 0.55 -0.75 4.34 4.02 1s9aA1 ARG 103 HB2 -2.26 -0.01 -0.05 -0.04 1.90 -0.45 1s9aA1 ARG 103 HB3 -0.87 0.03 0.09 -0.04 1.80 1.00 1s9aA1 ARG 103 HG2 -0.63 -0.06 0.22 -0.04 1.67 1.16 1s9aA1 ARG 103 HG3 -1.59 0.04 0.01 -0.04 1.67 0.09 1s9aA1 ARG 103 HD2 -0.94 -0.00 -0.04 -0.04 3.22 2.20 1s9aA1 ARG 103 HD3 -0.48 0.02 0.01 -0.04 3.22 2.73 1s9aA1 MET 104 H -0.00 0.92 0.45 -0.55 8.47 9.29 1s9aA1 MET 104 HA 0.12 0.20 1.01 -0.75 4.52 5.09 1s9aA1 MET 104 HB2 0.01 -0.05 -0.17 -0.04 2.15 1.89 1s9aA1 MET 104 HB3 0.12 -0.02 -0.43 -0.04 2.03 1.65 1s9aA1 MET 104 HG2 0.20 -0.05 -0.46 -0.04 2.63 2.28 1s9aA1 MET 104 HG3 0.14 0.07 -0.12 -0.04 2.56 2.61 1s9aA1 MET 104 HE3 0.31 0.04 -0.23 -0.04 2.10 2.18 1s9aA1 ARG 105 H 0.22 0.75 0.34 -0.55 8.46 9.21 1s9aA1 ARG 105 HA 0.31 0.24 1.06 -0.75 4.34 5.19 1s9aA1 ARG 105 HB2 -0.22 -0.01 -0.05 -0.04 1.90 1.57 1s9aA1 ARG 105 HB3 0.07 -0.03 0.06 -0.04 1.80 1.85 1s9aA1 ARG 105 HG2 0.03 -0.03 -0.36 -0.04 1.67 1.27 1s9aA1 ARG 105 HG3 0.24 0.08 -0.06 -0.04 1.67 1.89 1s9aA1 ARG 105 HD2 -0.22 -0.01 -0.08 -0.04 3.22 2.86 1s9aA1 ARG 105 HD3 -0.15 -0.04 -0.09 -0.04 3.22 2.89 1s9aA1 PHE 106 H 0.08 0.78 0.34 -0.55 8.34 8.99 1s9aA1 PHE 106 HA -0.10 0.31 0.98 -0.75 4.62 5.06 1s9aA1 PHE 106 HB2 -0.62 -0.02 -0.11 -0.04 3.15 2.36 1s9aA1 PHE 106 HB3 -1.46 -0.09 0.10 -0.04 3.06 1.57 1s9aA1 PHE 106 HD2 -0.07 -0.09 -0.34 -0.04 7.28 6.73 1s9aA1 PHE 106 HE2 0.20 -0.04 -0.27 -0.04 7.38 7.23 1s9aA1 PHE 106 HZ 0.30 -0.03 -0.15 -0.04 7.32 7.40 1s9aA1 THR 107 H -0.56 0.67 0.49 -0.55 8.28 8.32 1s9aA1 THR 107 HA -0.03 0.33 0.99 -0.75 4.39 4.92 1s9aA1 THR 107 HB -0.08 -0.04 0.16 -0.04 4.32 4.32 1s9aA1 THR 107 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 1s9aA1 GLY 108 H -0.00 0.44 0.36 -0.55 8.43 8.68 1s9aA1 GLY 108 HA2 -0.08 -0.07 0.21 -0.51 4.01 3.57 1s9aA1 GLY 108 HA3 -0.03 0.43 0.92 -0.51 4.01 4.82 1s9aA1 SER 109 H 0.10 0.43 0.45 -0.55 8.46 8.89 1s9aA1 SER 109 HA 0.14 0.25 0.90 -0.75 4.49 5.02 1s9aA1 SER 109 HB2 0.05 0.08 -0.07 -0.04 3.95 3.97 1s9aA1 SER 109 HB3 0.04 -0.01 -0.29 -0.04 3.93 3.62 1s9aA1 VAL 110 H 0.11 0.52 0.26 -0.55 8.24 8.58 1s9aA1 VAL 110 HA 0.22 0.27 0.88 -0.75 4.13 4.75 1s9aA1 VAL 110 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1s9aA1 VAL 110 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 1s9aA1 VAL 110 HG23 0.04 -0.02 0.08 -0.04 0.95 1.01 1s9aA1 ARG 111 H 0.07 0.83 0.34 -0.55 8.46 9.14 1s9aA1 ARG 111 HA -0.03 0.11 0.90 -0.75 4.34 4.57 1s9aA1 ARG 111 HB2 0.02 0.02 -0.10 -0.04 1.90 1.80 1s9aA1 ARG 111 HB3 0.02 -0.09 -0.18 -0.04 1.80 1.51 1s9aA1 ARG 111 HG2 0.02 0.04 -0.31 -0.04 1.67 1.38 1s9aA1 ARG 111 HG3 0.03 -0.09 -0.49 -0.04 1.67 1.08 1s9aA1 ARG 111 HD2 0.01 0.10 -0.07 -0.04 3.22 3.22 1s9aA1 ARG 111 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 1s9aA1 ASP 112 H -0.01 0.46 0.17 -0.55 8.40 8.47 1s9aA1 ASP 112 HA -0.09 0.29 1.00 -0.75 4.63 5.08 1s9aA1 ASP 112 HB2 -0.15 -0.03 0.14 -0.04 2.71 2.64 1s9aA1 ASP 112 HB3 -0.17 0.07 -0.03 -0.04 2.70 2.53 1s9aA1 THR 113 H 0.05 0.27 0.23 -0.55 8.28 8.28 1s9aA1 THR 113 HA 0.15 0.19 0.32 -0.75 4.39 4.30 1s9aA1 THR 113 HB 0.21 0.01 0.14 -0.04 4.32 4.64 1s9aA1 THR 113 HG23 0.35 0.08 -0.07 -0.04 1.22 1.53 1s9aA1 SER 114 H 0.13 -0.07 -0.80 -0.55 8.46 7.17 1s9aA1 SER 114 HA 0.10 0.23 0.83 -0.75 4.49 4.90 1s9aA1 SER 114 HB2 0.16 -0.08 0.00 -0.04 3.95 3.99 1s9aA1 SER 114 HB3 0.10 0.04 0.14 -0.04 3.93 4.17 1s9aA1 GLY 115 H 0.07 0.72 0.02 -0.55 8.43 8.69 1s9aA1 GLY 115 HA2 0.03 0.06 0.29 -0.51 4.01 3.89 1s9aA1 GLY 115 HA3 0.04 0.12 0.57 -0.51 4.01 4.22 1s9aA1 THR 116 H 0.08 -0.07 -0.36 -0.55 8.28 7.37 1s9aA1 THR 116 HA 0.05 0.20 0.56 -0.75 4.39 4.44 1s9aA1 THR 116 HB 0.11 -0.10 0.00 -0.04 4.32 4.29 1s9aA1 THR 116 HG23 0.08 0.05 0.01 -0.04 1.22 1.31 1s9aA1 PRO 117 HA 0.01 0.20 0.75 -0.51 4.44 4.89 1s9aA1 PRO 117 HB2 0.03 -0.01 -0.17 -0.04 2.28 2.09 1s9aA1 PRO 117 HB3 0.03 0.16 0.04 -0.04 2.02 2.20 1s9aA1 PRO 117 HG2 0.03 -0.03 0.14 -0.04 2.03 2.13 1s9aA1 PRO 117 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 1s9aA1 PRO 117 HD2 0.04 0.00 0.28 -0.04 3.68 3.96 1s9aA1 PRO 117 HD3 0.03 0.27 0.27 -0.04 3.65 4.18 1s9aA1 ILE 118 H -0.03 0.66 0.18 -0.55 8.25 8.51 1s9aA1 ILE 118 HA -0.01 0.08 0.68 -0.75 4.18 4.18 1s9aA1 ILE 118 HB -0.16 0.05 0.01 -0.04 1.89 1.75 1s9aA1 ILE 118 HG12 -0.41 -0.00 -0.26 -0.04 1.49 0.77 1s9aA1 ILE 118 HG13 -0.20 0.03 -0.26 -0.04 1.21 0.74 1s9aA1 ILE 118 HG23 -0.21 -0.04 -0.12 -0.04 0.93 0.52 1s9aA1 ILE 118 HD13 -0.86 -0.00 -0.33 -0.04 0.88 -0.35 1s9aA1 THR 119 H 0.04 0.31 0.03 -0.55 8.28 8.11 1s9aA1 THR 119 HA 0.03 0.15 0.27 -0.75 4.39 4.09 1s9aA1 THR 119 HB 0.03 0.02 0.03 -0.04 4.32 4.36 1s9aA1 THR 119 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1s9aA1 GLY 120 H 0.05 -0.03 -0.38 -0.55 8.43 7.53 1s9aA1 GLY 120 HA2 0.04 0.11 0.51 -0.51 4.01 4.16 1s9aA1 GLY 120 HA3 0.06 -0.07 0.25 -0.51 4.01 3.74 1s9aA1 ALA 121 H 0.01 0.26 -0.29 -0.55 8.40 7.84 1s9aA1 ALA 121 HA 0.01 0.20 0.51 -0.75 4.34 4.31 1s9aA1 ALA 121 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.32 1s9aA1 VAL 122 H -0.00 0.47 0.39 -0.55 8.24 8.55 1s9aA1 VAL 122 HA 0.01 0.27 0.57 -0.75 4.13 4.22 1s9aA1 VAL 122 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1s9aA1 VAL 122 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1s9aA1 VAL 122 HG23 0.00 -0.04 -0.17 -0.04 0.95 0.70 1s9aA1 ILE 123 H 0.00 0.63 0.25 -0.55 8.25 8.58 1s9aA1 ILE 123 HA -0.06 0.27 0.90 -0.75 4.18 4.53 1s9aA1 ILE 123 HB 0.01 0.01 0.15 -0.04 1.89 2.02 1s9aA1 ILE 123 HG12 -0.08 -0.02 -0.17 -0.04 1.49 1.19 1s9aA1 ILE 123 HG13 -0.15 -0.02 -0.17 -0.04 1.21 0.82 1s9aA1 ILE 123 HG23 -0.08 -0.01 -0.29 -0.04 0.93 0.51 1s9aA1 ILE 123 HD13 0.02 -0.05 -0.22 -0.04 0.88 0.59 1s9aA1 ASP 124 H 0.04 0.61 0.39 -0.55 8.40 8.90 1s9aA1 ASP 124 HA 0.09 0.12 0.73 -0.75 4.63 4.82 1s9aA1 ASP 124 HB2 0.18 0.02 0.23 -0.04 2.71 3.09 1s9aA1 ASP 124 HB3 0.44 0.00 -0.05 -0.04 2.70 3.05 1s9aA1 VAL 125 H 0.09 0.68 0.34 -0.55 8.24 8.79 1s9aA1 VAL 125 HA 0.19 0.30 0.62 -0.75 4.13 4.48 1s9aA1 VAL 125 HB -0.10 0.13 0.13 -0.04 2.12 2.25 1s9aA1 VAL 125 HG13 -0.40 0.00 -0.25 -0.04 0.97 0.29 1s9aA1 VAL 125 HG23 -0.27 -0.03 -0.22 -0.04 0.95 0.38 1s9aA1 TRP 126 H 0.24 0.38 0.15 -0.55 7.97 8.19 1s9aA1 TRP 126 HA 0.04 0.38 0.73 -0.75 4.62 5.01 1s9aA1 TRP 126 HB2 0.22 0.11 0.22 -0.04 3.23 3.74 1s9aA1 TRP 126 HB3 0.16 -0.07 0.06 -0.04 3.23 3.34 1s9aA1 TRP 126 HD1 0.09 0.07 -0.19 -0.04 7.22 7.15 1s9aA1 TRP 126 HE1 -0.59 -0.09 -0.38 -0.04 10.20 9.11 1s9aA1 TRP 126 HE3 0.20 -0.09 -0.39 -0.04 7.59 7.27 1s9aA1 TRP 126 HZ2 -0.25 0.22 -0.02 -0.04 7.44 7.35 1s9aA1 TRP 126 HZ3 -0.05 -0.04 -0.34 -0.04 7.13 6.66 1s9aA1 TRP 126 HH2 -0.25 0.02 -0.13 -0.04 7.19 6.80 1s9aA1 HIS 127 H 0.15 0.61 0.37 -0.55 8.41 8.99 1s9aA1 HIS 127 HA 0.38 0.01 0.38 -0.75 4.63 4.65 1s9aA1 HIS 127 HB2 0.01 0.05 0.34 -0.04 3.26 3.62 1s9aA1 HIS 127 HB3 0.05 0.01 0.24 -0.04 3.20 3.46 1s9aA1 HIS 127 HD2 0.11 -0.04 -0.15 -0.04 6.97 6.84 1s9aA1 HIS 127 HE1 0.04 -0.12 -0.05 -0.04 7.75 7.57 1s9aA1 SER 128 H -0.09 0.13 0.15 -0.55 8.46 8.10 1s9aA1 SER 128 HA -0.85 0.15 0.50 -0.75 4.49 3.53 1s9aA1 SER 128 HB2 -0.53 -0.11 -0.05 -0.04 3.95 3.22 1s9aA1 SER 128 HB3 -1.03 -0.04 -0.06 -0.04 3.93 2.76 1s9aA1 THR 129 H -0.22 0.65 0.36 -0.55 8.28 8.52 1s9aA1 THR 129 HA 0.01 0.17 0.69 -0.75 4.39 4.50 1s9aA1 THR 129 HB -0.04 -0.03 0.19 -0.04 4.32 4.40 1s9aA1 THR 129 HG23 -0.08 0.10 0.08 -0.04 1.22 1.29 1s9aA1 ASN 130 H -0.00 0.24 0.15 -0.55 8.53 8.37 1s9aA1 ASN 130 HA 0.01 0.13 0.43 -0.75 4.76 4.58 1s9aA1 ASN 130 HB2 -0.00 0.08 0.13 -0.04 2.88 3.04 1s9aA1 ASN 130 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.67 1s9aA1 ASN 130 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.95 1s9aA1 ASN 130 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 1s9aA1 ASP 131 H -0.03 0.02 -0.27 -0.55 8.40 7.57 1s9aA1 ASP 131 HA 0.00 0.11 0.44 -0.75 4.63 4.42 1s9aA1 ASP 131 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.62 1s9aA1 ASP 131 HB3 -0.06 0.01 -0.11 -0.04 2.70 2.50 1s9aA1 GLY 132 H -0.06 0.59 -0.64 -0.55 8.43 7.77 1s9aA1 GLY 132 HA2 -0.16 0.09 0.23 -0.51 4.01 3.67 1s9aA1 GLY 132 HA3 -0.07 0.02 0.57 -0.51 4.01 4.01 1s9aA1 ASN 133 H -0.21 0.03 -0.02 -0.55 8.53 7.79 1s9aA1 ASN 133 HA -0.23 0.25 0.89 -0.75 4.76 4.91 1s9aA1 ASN 133 HB2 -0.12 -0.08 -0.11 -0.04 2.88 2.53 1s9aA1 ASN 133 HB3 -0.12 0.03 -0.14 -0.04 2.79 2.52 1s9aA1 ASN 133 HD21 -0.06 0.01 -0.09 -0.04 7.03 6.85 1s9aA1 ASN 133 HD22 -0.07 -0.04 -0.15 -0.04 7.74 7.44 1s9aA1 TYR 134 H -0.12 0.23 0.05 -0.55 8.29 7.90 1s9aA1 TYR 134 HA -0.02 0.21 0.91 -0.75 4.56 4.92 1s9aA1 TYR 134 HB2 -0.46 -0.05 0.02 -0.04 3.06 2.54 1s9aA1 TYR 134 HB3 0.13 0.24 -0.03 -0.04 2.98 3.27 1s9aA1 TYR 134 HD2 -0.07 0.06 -0.13 -0.04 7.15 6.97 1s9aA1 TYR 134 HE2 0.07 -0.00 -0.23 -0.04 6.85 6.65 1s9aA1 SER 135 H 0.11 0.28 0.18 -0.55 8.46 8.49 1s9aA1 SER 135 HA -0.11 0.01 0.50 -0.75 4.49 4.13 1s9aA1 SER 135 HB2 -0.33 0.19 0.26 -0.04 3.95 4.03 1s9aA1 SER 135 HB3 -0.10 -0.07 0.22 -0.04 3.93 3.94 1s9aA1 PHE 136 H -0.35 0.31 0.15 -0.55 8.34 7.89 1s9aA1 PHE 136 HA -0.34 -0.06 0.35 -0.75 4.62 3.82 1s9aA1 PHE 136 HB2 -0.43 0.39 0.26 -0.04 3.15 3.34 1s9aA1 PHE 136 HB3 -0.91 -0.03 0.10 -0.04 3.06 2.19 1s9aA1 PHE 136 HD2 -0.32 0.06 -0.16 -0.04 7.28 6.83 1s9aA1 PHE 136 HE2 -0.82 -0.00 -0.26 -0.04 7.38 6.26 1s9aA1 PHE 136 HZ -0.82 -0.01 -0.23 -0.04 7.32 6.22 1s9aA1 PHE 137 H 0.01 0.38 -0.39 -0.55 8.34 7.79 1s9aA1 PHE 137 HA 0.00 0.19 0.88 -0.75 4.62 4.94 1s9aA1 PHE 137 HB2 -0.38 -0.00 -0.07 -0.04 3.15 2.66 1s9aA1 PHE 137 HB3 -0.21 -0.07 0.13 -0.04 3.06 2.87 1s9aA1 PHE 137 HD2 0.13 0.05 -0.11 -0.04 7.28 7.31 1s9aA1 PHE 137 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.16 1s9aA1 PHE 137 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 1s9aA1 SER 138 H -0.06 0.22 0.05 -0.55 8.46 8.12 1s9aA1 SER 138 HA -0.03 0.20 0.63 -0.75 4.49 4.54 1s9aA1 SER 138 HB2 -0.08 0.11 0.11 -0.04 3.95 4.05 1s9aA1 SER 138 HB3 -0.08 0.07 -0.04 -0.04 3.93 3.85 1s9aA1 PRO 139 HA -0.05 0.16 0.63 -0.51 4.44 4.67 1s9aA1 PRO 139 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.22 1s9aA1 PRO 139 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1s9aA1 PRO 139 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1s9aA1 PRO 139 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 1s9aA1 PRO 139 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 1s9aA1 PRO 139 HD3 -0.01 0.21 0.16 -0.04 3.65 3.96 1s9aA1 ALA 140 H -0.05 0.06 -0.24 -0.55 8.40 7.61 1s9aA1 ALA 140 HA -0.05 0.16 0.63 -0.75 4.34 4.33 1s9aA1 ALA 140 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 1s9aA1 LEU 141 H -0.08 0.35 -0.42 -0.55 8.37 7.67 1s9aA1 LEU 141 HA -0.09 0.19 0.79 -0.75 4.35 4.48 1s9aA1 LEU 141 HB2 -0.10 -0.05 -0.08 -0.04 1.64 1.36 1s9aA1 LEU 141 HB3 -0.13 0.09 -0.05 -0.04 1.64 1.51 1s9aA1 LEU 141 HG -0.08 -0.07 -0.35 -0.04 1.64 1.09 1s9aA1 LEU 141 HD13 -0.08 0.00 -0.40 -0.04 0.93 0.41 1s9aA1 LEU 141 HD23 -0.07 0.04 0.05 -0.04 0.89 0.86 1s9aA1 PRO 142 HA -0.17 0.09 0.40 -0.51 4.44 4.26 1s9aA1 PRO 142 HB2 -0.22 -0.01 -0.13 -0.04 2.28 1.88 1s9aA1 PRO 142 HB3 -0.14 0.04 0.03 -0.04 2.02 1.91 1s9aA1 PRO 142 HG2 -0.12 0.03 0.03 -0.04 2.03 1.93 1s9aA1 PRO 142 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 1s9aA1 PRO 142 HD2 -0.14 0.09 0.18 -0.04 3.68 3.76 1s9aA1 PRO 142 HD3 -0.10 0.18 0.20 -0.04 3.65 3.89 1s9aA1 ASP 143 H -0.26 0.16 0.12 -0.55 8.40 7.87 1s9aA1 ASP 143 HA -1.03 0.05 0.77 -0.75 4.63 3.67 1s9aA1 ASP 143 HB2 -0.20 -0.03 0.24 -0.04 2.71 2.69 1s9aA1 ASP 143 HB3 -0.12 0.04 0.17 -0.04 2.70 2.75 1s9aA1 GLN 144 H -0.85 0.55 -0.19 -0.55 8.47 7.43 1s9aA1 GLN 144 HA -0.45 0.16 0.67 -0.75 4.36 3.98 1s9aA1 GLN 144 HB2 -0.23 -0.01 -0.17 -0.04 2.15 1.70 1s9aA1 GLN 144 HB3 -0.12 0.03 -0.03 -0.04 2.02 1.85 1s9aA1 GLN 144 HG2 -0.25 -0.16 -0.66 -0.04 2.40 1.29 1s9aA1 GLN 144 HG3 -0.13 -0.02 -0.14 -0.04 2.39 2.06 1s9aA1 GLN 144 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1s9aA1 GLN 144 HE22 -0.10 -0.08 -0.07 -0.04 7.69 7.39 1s9aA1 TYR 145 H 0.05 0.14 0.06 -0.55 8.29 7.99 1s9aA1 TYR 145 HA 0.15 0.09 0.45 -0.75 4.56 4.50 1s9aA1 TYR 145 HB2 0.04 -0.04 0.25 -0.04 3.06 3.27 1s9aA1 TYR 145 HB3 0.05 0.11 0.10 -0.04 2.98 3.20 1s9aA1 TYR 145 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 1s9aA1 TYR 145 HE2 -0.11 -0.01 -0.20 -0.04 6.85 6.48 1s9aA1 LEU 146 H 0.02 0.34 0.32 -0.55 8.37 8.50 1s9aA1 LEU 146 HA 0.02 0.16 0.76 -0.75 4.35 4.54 1s9aA1 LEU 146 HB2 -0.09 0.09 0.09 -0.04 1.64 1.68 1s9aA1 LEU 146 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 1s9aA1 LEU 146 HG -0.04 -0.08 -0.06 -0.04 1.64 1.43 1s9aA1 LEU 146 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 1s9aA1 LEU 146 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1s9aA1 LEU 147 H 0.00 0.82 0.25 -0.55 8.37 8.90 1s9aA1 LEU 147 HA -0.09 0.02 0.32 -0.75 4.35 3.84 1s9aA1 LEU 147 HB2 -0.12 0.17 0.16 -0.04 1.64 1.80 1s9aA1 LEU 147 HB3 -0.62 -0.02 0.20 -0.04 1.64 1.15 1s9aA1 LEU 147 HG -0.03 -0.10 -0.07 -0.04 1.64 1.39 1s9aA1 LEU 147 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 1s9aA1 LEU 147 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 1s9aA1 ARG 148 H 0.06 0.24 -0.17 -0.55 8.46 8.04 1s9aA1 ARG 148 HA 0.16 0.38 0.86 -0.75 4.34 4.99 1s9aA1 ARG 148 HB2 0.29 -0.14 -0.07 -0.04 1.90 1.94 1s9aA1 ARG 148 HB3 0.20 -0.02 0.04 -0.04 1.80 1.98 1s9aA1 ARG 148 HG2 0.34 0.03 0.08 -0.04 1.67 2.07 1s9aA1 ARG 148 HG3 0.21 0.20 -0.42 -0.04 1.67 1.62 1s9aA1 ARG 148 HD2 0.34 -0.14 -0.05 -0.04 3.22 3.32 1s9aA1 ARG 148 HD3 0.21 -0.02 -0.06 -0.04 3.22 3.31 1s9aA1 GLY 149 H 0.06 0.50 0.31 -0.55 8.43 8.76 1s9aA1 GLY 149 HA2 -0.05 0.01 0.30 -0.51 4.01 3.75 1s9aA1 GLY 149 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 1s9aA1 ARG 150 H -0.05 0.61 0.00 -0.55 8.46 8.47 1s9aA1 ARG 150 HA -0.01 0.32 0.91 -0.75 4.34 4.80 1s9aA1 ARG 150 HB2 -0.04 -0.05 -0.09 -0.04 1.90 1.69 1s9aA1 ARG 150 HB3 -0.01 -0.02 -0.12 -0.04 1.80 1.61 1s9aA1 ARG 150 HG2 0.01 -0.01 -0.19 -0.04 1.67 1.44 1s9aA1 ARG 150 HG3 -0.05 -0.01 -0.29 -0.04 1.67 1.28 1s9aA1 ARG 150 HD2 -0.05 0.08 -0.08 -0.04 3.22 3.12 1s9aA1 ARG 150 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.05 1s9aA1 VAL 151 H -0.00 0.56 0.31 -0.55 8.24 8.56 1s9aA1 VAL 151 HA 0.03 0.19 0.93 -0.75 4.13 4.53 1s9aA1 VAL 151 HB 0.02 0.08 0.02 -0.04 2.12 2.19 1s9aA1 VAL 151 HG13 0.19 -0.01 -0.26 -0.04 0.97 0.85 1s9aA1 VAL 151 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 1s9aA1 VAL 152 H 0.05 0.25 0.22 -0.55 8.24 8.21 1s9aA1 VAL 152 HA 0.04 0.25 1.04 -0.75 4.13 4.71 1s9aA1 VAL 152 HB 0.03 0.18 0.09 -0.04 2.12 2.38 1s9aA1 VAL 152 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1s9aA1 VAL 152 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 1s9aA1 PRO 153 HA 0.08 0.20 0.50 -0.51 4.44 4.71 1s9aA1 PRO 153 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.20 1s9aA1 PRO 153 HB3 0.08 0.03 -0.10 -0.04 2.02 1.99 1s9aA1 PRO 153 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1s9aA1 PRO 153 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 1s9aA1 PRO 153 HD2 0.03 0.28 0.23 -0.04 3.68 4.18 1s9aA1 PRO 153 HD3 0.04 0.06 0.08 -0.04 3.65 3.79 1s9aA1 ALA 154 H 0.06 0.59 0.24 -0.55 8.40 8.74 1s9aA1 ALA 154 HA 0.03 0.17 0.67 -0.75 4.34 4.46 1s9aA1 ALA 154 HB3 0.03 -0.04 0.18 -0.04 1.41 1.54 1s9aA1 GLU 155 H 0.02 0.16 0.17 -0.55 8.60 8.40 1s9aA1 GLU 155 HA 0.03 0.14 0.42 -0.75 4.29 4.13 1s9aA1 GLU 155 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 1s9aA1 GLU 155 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 1s9aA1 GLU 155 HG2 0.02 0.02 0.13 -0.04 2.34 2.47 1s9aA1 GLU 155 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1s9aA1 ASP 156 H 0.02 -0.01 -0.31 -0.55 8.40 7.56 1s9aA1 ASP 156 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1s9aA1 ASP 156 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 1s9aA1 ASP 156 HB3 0.02 0.00 0.06 -0.04 2.70 2.73 1s9aA1 GLY 157 H 0.03 0.56 -0.36 -0.55 8.43 8.11 1s9aA1 GLY 157 HA2 0.04 0.09 0.22 -0.51 4.01 3.85 1s9aA1 GLY 157 HA3 0.04 0.14 0.60 -0.51 4.01 4.27 1s9aA1 SER 158 H 0.04 -0.06 -0.20 -0.55 8.46 7.69 1s9aA1 SER 158 HA 0.07 0.25 0.75 -0.75 4.49 4.80 1s9aA1 SER 158 HB2 0.04 0.13 0.14 -0.04 3.95 4.22 1s9aA1 SER 158 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 1s9aA1 ILE 159 H 0.13 0.91 0.37 -0.55 8.25 9.11 1s9aA1 ILE 159 HA 0.15 0.19 0.75 -0.75 4.18 4.51 1s9aA1 ILE 159 HB 0.30 -0.01 -0.16 -0.04 1.89 1.98 1s9aA1 ILE 159 HG12 0.29 -0.02 -0.66 -0.04 1.49 1.06 1s9aA1 ILE 159 HG13 0.55 0.00 -0.49 -0.04 1.21 1.23 1s9aA1 ILE 159 HG23 0.17 0.02 -0.35 -0.04 0.93 0.72 1s9aA1 ILE 159 HD13 0.58 0.02 -0.28 -0.04 0.88 1.16 1s9aA1 GLU 160 H 0.23 0.25 0.01 -0.55 8.60 8.55 1s9aA1 GLU 160 HA 0.17 0.44 0.74 -0.75 4.29 4.89 1s9aA1 GLU 160 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 1s9aA1 GLU 160 HB3 0.07 -0.08 -0.09 -0.04 1.99 1.84 1s9aA1 GLU 160 HG2 -0.03 -0.07 -0.17 -0.04 2.34 2.03 1s9aA1 GLU 160 HG3 0.03 0.13 -0.06 -0.04 2.34 2.40 1s9aA1 PHE 161 H 0.00 0.41 0.28 -0.55 8.34 8.48 1s9aA1 PHE 161 HA 0.05 0.28 0.51 -0.75 4.62 4.70 1s9aA1 PHE 161 HB2 0.11 0.04 -0.01 -0.04 3.15 3.24 1s9aA1 PHE 161 HB3 0.09 0.01 -0.16 -0.04 3.06 2.96 1s9aA1 PHE 161 HD2 0.11 0.02 -0.43 -0.04 7.28 6.93 1s9aA1 PHE 161 HE2 -0.33 0.00 -0.24 -0.04 7.38 6.77 1s9aA1 PHE 161 HZ -0.30 0.01 -0.18 -0.04 7.32 6.81 1s9aA1 HIS 162 H 0.39 0.51 0.32 -0.55 8.41 9.09 1s9aA1 HIS 162 HA 0.32 0.29 1.12 -0.75 4.63 5.61 1s9aA1 HIS 162 HB2 0.28 -0.00 0.05 -0.04 3.26 3.55 1s9aA1 HIS 162 HB3 0.42 0.02 0.07 -0.04 3.20 3.66 1s9aA1 HIS 162 HD2 0.13 0.14 -0.16 -0.04 6.97 7.04 1s9aA1 HIS 162 HE1 -0.23 -0.04 -0.07 -0.04 7.75 7.37 1s9aA1 SER 163 H 0.35 0.60 0.32 -0.55 8.46 9.18 1s9aA1 SER 163 HA 0.25 0.08 0.45 -0.75 4.49 4.52 1s9aA1 SER 163 HB2 0.43 0.03 -0.13 -0.04 3.95 4.24 1s9aA1 SER 163 HB3 0.48 0.02 -0.15 -0.04 3.93 4.24 1s9aA1 ILE 164 H 0.19 0.13 0.08 -0.55 8.25 8.11 1s9aA1 ILE 164 HA -0.03 0.26 0.83 -0.75 4.18 4.49 1s9aA1 ILE 164 HB -0.03 -0.06 -0.04 -0.04 1.89 1.72 1s9aA1 ILE 164 HG12 0.03 -0.00 -0.46 -0.04 1.49 1.02 1s9aA1 ILE 164 HG13 0.01 0.03 -0.09 -0.04 1.21 1.13 1s9aA1 ILE 164 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 1s9aA1 ILE 164 HD13 0.17 -0.01 0.01 -0.04 0.88 1.00 1s9aA1 ARG 165 H -0.08 0.53 0.14 -0.55 8.46 8.49 1s9aA1 ARG 165 HA -0.09 0.08 0.46 -0.75 4.34 4.04 1s9aA1 ARG 165 HB2 -0.22 -0.02 0.01 -0.04 1.90 1.63 1s9aA1 ARG 165 HB3 -0.15 -0.04 0.09 -0.04 1.80 1.65 1s9aA1 ARG 165 HG2 -0.21 -0.15 -0.14 -0.04 1.67 1.13 1s9aA1 ARG 165 HG3 -0.36 0.41 -0.36 -0.04 1.67 1.32 1s9aA1 ARG 165 HD2 -0.66 -0.02 -0.06 -0.04 3.22 2.44 1s9aA1 ARG 165 HD3 -0.29 -0.09 -0.05 -0.04 3.22 2.74 1s9aA1 PRO 166 HA -0.12 0.10 0.48 -0.51 4.44 4.39 1s9aA1 PRO 166 HB2 0.05 -0.15 -0.14 -0.04 2.28 2.00 1s9aA1 PRO 166 HB3 -0.17 0.08 0.08 -0.04 2.02 1.97 1s9aA1 PRO 166 HG2 0.01 -0.02 -0.23 -0.04 2.03 1.75 1s9aA1 PRO 166 HG3 -0.82 0.11 0.00 -0.04 2.03 1.28 1s9aA1 PRO 166 HD2 0.09 0.02 0.07 -0.04 3.68 3.82 1s9aA1 PRO 166 HD3 -0.06 0.18 0.19 -0.04 3.65 3.91 1s9aA1 VAL 167 H 0.02 0.24 0.15 -0.55 8.24 8.10 1s9aA1 VAL 167 HA 0.03 0.10 0.74 -0.75 4.13 4.25 1s9aA1 VAL 167 HB 0.07 -0.02 0.13 -0.04 2.12 2.26 1s9aA1 VAL 167 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1s9aA1 VAL 167 HG23 0.08 0.06 0.01 -0.04 0.95 1.07 1s9aA1 PRO 168 HA 0.20 0.09 0.26 -0.51 4.44 4.49 1s9aA1 PRO 168 HB2 0.54 0.02 -0.04 -0.04 2.28 2.75 1s9aA1 PRO 168 HB3 0.56 0.09 0.12 -0.04 2.02 2.74 1s9aA1 PRO 168 HG2 0.13 0.05 0.09 -0.04 2.03 2.27 1s9aA1 PRO 168 HG3 0.23 -0.15 0.16 -0.04 2.03 2.22 1s9aA1 PRO 168 HD2 0.12 0.13 0.21 -0.04 3.68 4.10 1s9aA1 PRO 168 HD3 0.11 0.12 0.22 -0.04 3.65 4.06 1s9aA1 TYR 169 H -0.01 0.45 0.26 -0.55 8.29 8.44 1s9aA1 TYR 169 HA -0.06 0.14 0.51 -0.75 4.56 4.40 1s9aA1 TYR 169 HB2 -0.11 0.02 0.17 -0.04 3.06 3.11 1s9aA1 TYR 169 HB3 -0.01 0.15 -0.11 -0.04 2.98 2.97 1s9aA1 TYR 169 HD2 -0.04 0.06 -0.34 -0.04 7.15 6.79 1s9aA1 TYR 169 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.80 1s9aA1 GLU 170 H -0.41 0.26 0.15 -0.55 8.60 8.05 1s9aA1 GLU 170 HA -0.53 0.28 1.19 -0.75 4.29 4.47 1s9aA1 GLU 170 HB2 -0.96 0.03 -0.14 -0.04 2.09 0.99 1s9aA1 GLU 170 HB3 -3.45 -0.07 -0.22 -0.04 1.99 -1.79 1s9aA1 GLU 170 HG2 -1.13 0.00 -0.01 -0.04 2.34 1.15 1s9aA1 GLU 170 HG3 -0.48 -0.00 -0.06 -0.04 2.34 1.76 1s9aA1 ILE 171 H -0.11 0.64 0.28 -0.55 8.25 8.50 1s9aA1 ILE 171 HA 0.08 0.08 0.52 -0.75 4.18 4.11 1s9aA1 ILE 171 HB -0.05 0.04 0.14 -0.04 1.89 1.98 1s9aA1 ILE 171 HG12 0.08 -0.03 0.01 -0.04 1.49 1.51 1s9aA1 ILE 171 HG13 0.16 -0.00 0.01 -0.04 1.21 1.34 1s9aA1 ILE 171 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1s9aA1 ILE 171 HD13 -0.08 0.00 -0.09 -0.04 0.88 0.68 1s9aA1 PRO 172 HA -0.04 0.05 0.43 -0.51 4.44 4.37 1s9aA1 PRO 172 HB2 0.02 -0.16 0.20 -0.04 2.28 2.29 1s9aA1 PRO 172 HB3 -0.00 0.04 0.16 -0.04 2.02 2.18 1s9aA1 PRO 172 HG2 0.05 0.03 0.16 -0.04 2.03 2.23 1s9aA1 PRO 172 HG3 0.01 0.11 0.18 -0.04 2.03 2.28 1s9aA1 PRO 172 HD2 0.08 0.04 0.26 -0.04 3.68 4.02 1s9aA1 PRO 172 HD3 0.02 0.31 0.31 -0.04 3.65 4.25 1s9aA1 LYS 173 H -0.05 0.17 0.18 -0.55 8.42 8.17 1s9aA1 LYS 173 HA -0.01 0.10 0.42 -0.75 4.32 4.08 1s9aA1 LYS 173 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1s9aA1 LYS 173 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 1s9aA1 LYS 173 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 1s9aA1 LYS 173 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1s9aA1 LYS 173 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1s9aA1 LYS 173 HD3 0.10 0.03 -0.00 -0.04 1.68 1.76 1s9aA1 LYS 173 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.01 1s9aA1 LYS 173 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 1s9aA1 ALA 174 H -0.00 -0.02 -0.39 -0.55 8.40 7.44 1s9aA1 ALA 174 HA 0.00 0.18 0.52 -0.75 4.34 4.28 1s9aA1 ALA 174 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 1s9aA1 GLY 175 H 0.02 0.14 -0.15 -0.55 8.43 7.89 1s9aA1 GLY 175 HA2 0.01 0.19 0.62 -0.51 4.01 4.32 1s9aA1 GLY 175 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 1s9aA1 PRO 176 HA 0.17 0.09 0.35 -0.51 4.44 4.54 1s9aA1 PRO 176 HB2 -0.20 -0.02 -0.03 -0.04 2.28 1.99 1s9aA1 PRO 176 HB3 -0.40 0.07 0.03 -0.04 2.02 1.68 1s9aA1 PRO 176 HG2 -0.23 0.10 -0.12 -0.04 2.03 1.74 1s9aA1 PRO 176 HG3 -0.13 0.08 -0.01 -0.04 2.03 1.92 1s9aA1 PRO 176 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1s9aA1 PRO 176 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02 1s9aA1 THR 177 H 0.14 0.09 -0.30 -0.55 8.28 7.66 1s9aA1 THR 177 HA 0.47 0.10 0.50 -0.75 4.39 4.70 1s9aA1 THR 177 HB 0.10 -0.01 0.01 -0.04 4.32 4.37 1s9aA1 THR 177 HG23 -0.08 0.03 -0.12 -0.04 1.22 1.00 1s9aA1 GLY 178 H 0.08 0.08 -0.20 -0.55 8.43 7.84 1s9aA1 GLY 178 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1s9aA1 GLY 178 HA3 0.02 0.26 0.24 -0.51 4.01 4.03 1s9aA1 GLN 179 H 0.07 0.72 -0.23 -0.55 8.47 8.48 1s9aA1 GLN 179 HA -0.12 0.00 0.49 -0.75 4.36 3.97 1s9aA1 GLN 179 HB2 0.16 0.03 0.02 -0.04 2.15 2.32 1s9aA1 GLN 179 HB3 -0.10 -0.07 -0.05 -0.04 2.02 1.76 1s9aA1 GLN 179 HG2 -0.09 -0.06 0.02 -0.04 2.40 2.24 1s9aA1 GLN 179 HG3 0.02 0.16 -0.16 -0.04 2.39 2.37 1s9aA1 GLN 179 HE21 0.12 -0.05 -0.04 -0.04 6.97 6.95 1s9aA1 GLN 179 HE22 0.09 -0.01 -0.24 -0.04 7.69 7.50 1s9aA1 LEU 180 H 0.28 0.51 -0.20 -0.55 8.37 8.42 1s9aA1 LEU 180 HA 0.41 -0.08 0.39 -0.75 4.35 4.32 1s9aA1 LEU 180 HB2 0.33 -0.03 0.13 -0.04 1.64 2.03 1s9aA1 LEU 180 HB3 0.40 0.13 0.22 -0.04 1.64 2.35 1s9aA1 LEU 180 HG 0.14 0.06 -0.22 -0.04 1.64 1.58 1s9aA1 LEU 180 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1s9aA1 LEU 180 HD23 0.28 -0.02 -0.03 -0.04 0.89 1.09 1s9aA1 MET 181 H 0.14 0.60 -0.09 -0.55 8.47 8.57 1s9aA1 MET 181 HA 0.07 0.02 0.34 -0.75 4.52 4.19 1s9aA1 MET 181 HB2 0.03 -0.00 -0.05 -0.04 2.15 2.08 1s9aA1 MET 181 HB3 -0.00 0.19 -0.17 -0.04 2.03 2.01 1s9aA1 MET 181 HG2 0.09 0.02 0.01 -0.04 2.63 2.71 1s9aA1 MET 181 HG3 0.14 0.01 0.01 -0.04 2.56 2.67 1s9aA1 MET 181 HE3 -0.45 -0.00 -0.03 -0.04 2.10 1.57 1s9aA1 ASN 182 H 0.00 0.47 -0.32 -0.55 8.53 8.13 1s9aA1 ASN 182 HA 0.04 0.39 0.64 -0.75 4.76 5.08 1s9aA1 ASN 182 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 1s9aA1 ASN 182 HB3 0.03 -0.07 -0.03 -0.04 2.79 2.67 1s9aA1 ASN 182 HD21 0.02 -0.15 -0.05 -0.04 7.03 6.80 1s9aA1 ASN 182 HD22 0.01 0.54 0.11 -0.04 7.74 8.36 1s9aA1 SER 183 H -0.16 0.38 0.18 -0.55 8.46 8.32 1s9aA1 SER 183 HA -0.06 0.12 0.70 -0.75 4.49 4.50 1s9aA1 SER 183 HB2 -0.63 -0.07 0.19 -0.04 3.95 3.40 1s9aA1 SER 183 HB3 -0.16 -0.03 0.10 -0.04 3.93 3.80 1s9aA1 TYR 184 H -0.51 0.25 0.11 -0.55 8.29 7.60 1s9aA1 TYR 184 HA 0.01 -0.02 0.19 -0.75 4.56 3.99 1s9aA1 TYR 184 HB2 -0.00 0.13 0.14 -0.04 3.06 3.29 1s9aA1 TYR 184 HB3 -0.02 -0.04 0.06 -0.04 2.98 2.94 1s9aA1 TYR 184 HD2 0.01 0.00 -0.07 -0.04 7.15 7.05 1s9aA1 TYR 184 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.84 1s9aA1 LEU 185 H 0.08 0.24 -0.45 -0.55 8.37 7.69 1s9aA1 LEU 185 HA 0.06 0.15 0.90 -0.75 4.35 4.70 1s9aA1 LEU 185 HB2 0.04 0.12 0.04 -0.04 1.64 1.80 1s9aA1 LEU 185 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 1s9aA1 LEU 185 HG 0.07 0.02 -0.15 -0.04 1.64 1.54 1s9aA1 LEU 185 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1s9aA1 LEU 185 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1s9aA1 GLY 186 H 0.04 0.21 -0.36 -0.55 8.43 7.77 1s9aA1 GLY 186 HA2 0.04 0.15 0.41 -0.51 4.01 4.10 1s9aA1 GLY 186 HA3 0.04 -0.06 0.45 -0.51 4.01 3.93 1s9aA1 ARG 187 H 0.03 0.30 -0.08 -0.55 8.46 8.15 1s9aA1 ARG 187 HA 0.04 0.11 0.84 -0.75 4.34 4.58 1s9aA1 ARG 187 HB2 -0.09 0.14 0.17 -0.04 1.90 2.08 1s9aA1 ARG 187 HB3 -0.11 -0.11 0.20 -0.04 1.80 1.73 1s9aA1 ARG 187 HG2 0.01 0.10 -0.38 -0.04 1.67 1.35 1s9aA1 ARG 187 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.54 1s9aA1 ARG 187 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1s9aA1 ARG 187 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.12 1s9aA1 HIS 188 H -0.35 0.11 0.17 -0.55 8.41 7.80 1s9aA1 HIS 188 HA 0.14 0.22 0.82 -0.75 4.63 5.07 1s9aA1 HIS 188 HB2 0.50 -0.11 0.14 -0.04 3.26 3.76 1s9aA1 HIS 188 HB3 0.19 0.07 -0.01 -0.04 3.20 3.40 1s9aA1 HIS 188 HD2 0.11 0.02 0.02 -0.04 6.97 7.08 1s9aA1 HIS 188 HE1 0.04 0.35 0.17 -0.04 7.75 8.26 1s9aA1 SER 189 H 0.27 0.14 0.06 -0.55 8.46 8.37 1s9aA1 SER 189 HA -0.01 0.28 0.86 -0.75 4.49 4.87 1s9aA1 SER 189 HB2 -0.07 -0.11 0.19 -0.04 3.95 3.92 1s9aA1 SER 189 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.88 1s9aA1 TRP 190 H 0.86 0.15 -0.11 -0.55 7.97 8.32 1s9aA1 TRP 190 HA -0.19 0.31 0.91 -0.75 4.62 4.89 1s9aA1 TRP 190 HB2 -1.08 -0.01 0.04 -0.04 3.23 2.14 1s9aA1 TRP 190 HB3 -1.52 0.06 -0.09 -0.04 3.23 1.64 1s9aA1 TRP 190 HD1 -0.02 -0.12 -0.00 -0.04 7.22 7.03 1s9aA1 TRP 190 HE1 0.03 0.02 -0.06 -0.04 10.20 10.16 1s9aA1 TRP 190 HE3 -0.18 0.07 -0.22 -0.04 7.59 7.23 1s9aA1 TRP 190 HZ2 0.05 -0.00 -0.07 -0.04 7.44 7.38 1s9aA1 TRP 190 HZ3 0.11 0.15 -0.39 -0.04 7.13 6.95 1s9aA1 TRP 190 HH2 0.07 0.03 -0.09 -0.04 7.19 7.16 1s9aA1 ARG 191 H -0.21 0.78 0.42 -0.55 8.46 8.89 1s9aA1 ARG 191 HA -0.04 0.01 0.83 -0.75 4.34 4.39 1s9aA1 ARG 191 HB2 -0.69 0.01 0.08 -0.04 1.90 1.26 1s9aA1 ARG 191 HB3 -0.05 0.17 -0.01 -0.04 1.80 1.87 1s9aA1 ARG 191 HG2 -0.08 -0.10 -0.07 -0.04 1.67 1.38 1s9aA1 ARG 191 HG3 -0.10 0.02 -0.11 -0.04 1.67 1.43 1s9aA1 ARG 191 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.07 1s9aA1 ARG 191 HD3 0.06 0.05 -0.10 -0.04 3.22 3.19 1s9aA1 PRO 192 HA 0.30 -0.03 0.52 -0.51 4.44 4.72 1s9aA1 PRO 192 HB2 0.25 0.17 -0.09 -0.04 2.28 2.57 1s9aA1 PRO 192 HB3 0.15 -0.15 -0.22 -0.04 2.02 1.76 1s9aA1 PRO 192 HG2 0.26 0.10 -0.10 -0.04 2.03 2.24 1s9aA1 PRO 192 HG3 -0.08 0.06 -0.09 -0.04 2.03 1.87 1s9aA1 PRO 192 HD2 0.05 0.02 0.19 -0.04 3.68 3.89 1s9aA1 PRO 192 HD3 0.10 0.21 -0.05 -0.04 3.65 3.88 1s9aA1 ALA 193 H 0.24 0.01 0.04 -0.55 8.40 8.14 1s9aA1 ALA 193 HA 0.08 0.18 0.10 -0.75 4.34 3.95 1s9aA1 ALA 193 HB3 0.26 -0.03 -0.31 -0.04 1.41 1.29 1s9aA1 HIS 194 H -0.23 0.24 0.09 -0.55 8.41 7.96 1s9aA1 HIS 194 HA -0.24 0.34 0.67 -0.75 4.63 4.64 1s9aA1 HIS 194 HB2 -0.61 -0.00 -0.19 -0.04 3.26 2.42 1s9aA1 HIS 194 HB3 -0.38 0.04 -0.34 -0.04 3.20 2.47 1s9aA1 HIS 194 HD2 -1.00 0.00 -0.28 -0.04 6.97 5.65 1s9aA1 HIS 194 HE1 -0.16 -0.07 -0.11 -0.04 7.75 7.36 1s9aA1 ILE 195 H -0.19 0.44 0.23 -0.55 8.25 8.18 1s9aA1 ILE 195 HA 0.01 0.17 0.86 -0.75 4.18 4.47 1s9aA1 ILE 195 HB -0.06 -0.08 0.12 -0.04 1.89 1.83 1s9aA1 ILE 195 HG12 0.20 0.04 -0.05 -0.04 1.49 1.64 1s9aA1 ILE 195 HG13 0.10 -0.08 -0.09 -0.04 1.21 1.10 1s9aA1 ILE 195 HG23 0.07 0.05 -0.16 -0.04 0.93 0.85 1s9aA1 ILE 195 HD13 0.24 -0.00 -0.10 -0.04 0.88 0.97 1s9aA1 HIS 196 H -0.23 0.48 0.25 -0.55 8.41 8.37 1s9aA1 HIS 196 HA -0.49 0.15 0.87 -0.75 4.63 4.41 1s9aA1 HIS 196 HB2 -2.38 -0.02 0.12 -0.04 3.26 0.94 1s9aA1 HIS 196 HB3 -2.43 0.01 0.00 -0.04 3.20 0.74 1s9aA1 HIS 196 HD2 -0.22 0.03 -0.16 -0.04 6.97 6.57 1s9aA1 HIS 196 HE1 -0.06 -0.09 -0.26 -0.04 7.75 7.30 1s9aA1 ILE 197 H -0.28 0.83 0.36 -0.55 8.25 8.61 1s9aA1 ILE 197 HA -0.04 0.35 0.93 -0.75 4.18 4.67 1s9aA1 ILE 197 HB -0.09 -0.08 -0.15 -0.04 1.89 1.53 1s9aA1 ILE 197 HG12 -0.10 -0.00 -0.80 -0.04 1.49 0.54 1s9aA1 ILE 197 HG13 0.10 -0.06 -0.28 -0.04 1.21 0.93 1s9aA1 ILE 197 HG23 -0.32 -0.01 -0.28 -0.04 0.93 0.28 1s9aA1 ILE 197 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.70 1s9aA1 ARG 198 H 0.17 0.55 0.27 -0.55 8.46 8.90 1s9aA1 ARG 198 HA -0.03 0.45 0.83 -0.75 4.34 4.84 1s9aA1 ARG 198 HB2 -0.03 0.01 0.12 -0.04 1.90 1.97 1s9aA1 ARG 198 HB3 0.04 -0.10 0.16 -0.04 1.80 1.85 1s9aA1 ARG 198 HG2 -0.06 -0.06 -0.40 -0.04 1.67 1.12 1s9aA1 ARG 198 HG3 -0.09 0.10 -0.07 -0.04 1.67 1.56 1s9aA1 ARG 198 HD2 -0.14 -0.02 -0.11 -0.04 3.22 2.91 1s9aA1 ARG 198 HD3 -0.41 -0.00 -0.06 -0.04 3.22 2.70 1s9aA1 ILE 199 H -0.09 0.67 0.31 -0.55 8.25 8.59 1s9aA1 ILE 199 HA -0.07 0.39 1.10 -0.75 4.18 4.85 1s9aA1 ILE 199 HB -0.12 -0.05 0.08 -0.04 1.89 1.75 1s9aA1 ILE 199 HG12 -0.27 0.05 -0.16 -0.04 1.49 1.06 1s9aA1 ILE 199 HG13 -0.33 -0.05 -0.35 -0.04 1.21 0.44 1s9aA1 ILE 199 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1s9aA1 ILE 199 HD13 -0.85 -0.00 -0.14 -0.04 0.88 -0.15 1s9aA1 THR 200 H -0.02 0.50 0.32 -0.55 8.28 8.53 1s9aA1 THR 200 HA 0.01 0.21 0.83 -0.75 4.39 4.68 1s9aA1 THR 200 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 1s9aA1 THR 200 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1s9aA1 ALA 201 H 0.08 0.39 -0.01 -0.55 8.40 8.31 1s9aA1 ALA 201 HA 0.07 0.15 0.30 -0.75 4.34 4.10 1s9aA1 ALA 201 HB3 0.13 0.02 -0.19 -0.04 1.41 1.33 1s9aA1 ASP 202 H 0.07 0.19 0.02 -0.55 8.40 8.14 1s9aA1 ASP 202 HA 0.03 0.02 0.50 -0.75 4.63 4.43 1s9aA1 ASP 202 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1s9aA1 ASP 202 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1s9aA1 GLY 203 H -0.02 0.17 0.22 -0.55 8.43 8.25 1s9aA1 GLY 203 HA2 -0.13 -0.06 0.35 -0.51 4.01 3.65 1s9aA1 GLY 203 HA3 -0.28 0.18 0.66 -0.51 4.01 4.06 1s9aA1 TYR 204 H 0.08 0.68 -0.07 -0.55 8.29 8.43 1s9aA1 TYR 204 HA -0.01 0.10 0.96 -0.75 4.56 4.86 1s9aA1 TYR 204 HB2 -0.01 -0.04 -0.15 -0.04 3.06 2.82 1s9aA1 TYR 204 HB3 -0.04 0.12 -0.12 -0.04 2.98 2.90 1s9aA1 TYR 204 HD2 -0.12 0.02 -0.61 -0.04 7.15 6.40 1s9aA1 TYR 204 HE2 -0.37 -0.06 -0.13 -0.04 6.85 6.25 1s9aA1 ARG 205 H 0.08 0.50 0.11 -0.55 8.46 8.60 1s9aA1 ARG 205 HA 0.05 0.07 0.59 -0.75 4.34 4.30 1s9aA1 ARG 205 HB2 0.13 -0.05 0.07 -0.04 1.90 2.00 1s9aA1 ARG 205 HB3 0.09 0.01 0.11 -0.04 1.80 1.97 1s9aA1 ARG 205 HG2 0.00 0.11 -0.06 -0.04 1.67 1.68 1s9aA1 ARG 205 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1s9aA1 ARG 205 HD2 -0.11 -0.05 0.04 -0.04 3.22 3.06 1s9aA1 ARG 205 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 1s9aA1 PRO 206 HA -0.00 0.19 0.62 -0.51 4.44 4.74 1s9aA1 PRO 206 HB2 -0.05 0.00 -0.11 -0.04 2.28 2.08 1s9aA1 PRO 206 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.02 1s9aA1 PRO 206 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1s9aA1 PRO 206 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1s9aA1 PRO 206 HD2 0.03 0.07 0.28 -0.04 3.68 4.02 1s9aA1 PRO 206 HD3 0.02 0.16 0.25 -0.04 3.65 4.04 1s9aA1 LEU 207 H -0.06 0.68 0.36 -0.55 8.37 8.80 1s9aA1 LEU 207 HA -0.20 0.18 0.89 -0.75 4.35 4.46 1s9aA1 LEU 207 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.61 1s9aA1 LEU 207 HB3 -0.07 -0.15 0.12 -0.04 1.64 1.50 1s9aA1 LEU 207 HG 0.11 0.06 -0.08 -0.04 1.64 1.69 1s9aA1 LEU 207 HD13 0.13 -0.03 -0.19 -0.04 0.93 0.80 1s9aA1 LEU 207 HD23 -0.07 0.02 -0.36 -0.04 0.89 0.43 1s9aA1 ILE 208 H -0.19 0.24 0.11 -0.55 8.25 7.86 1s9aA1 ILE 208 HA -0.04 0.33 1.06 -0.75 4.18 4.77 1s9aA1 ILE 208 HB -0.09 -0.04 0.15 -0.04 1.89 1.87 1s9aA1 ILE 208 HG12 -0.08 0.04 0.08 -0.04 1.49 1.49 1s9aA1 ILE 208 HG13 -0.10 -0.08 -0.30 -0.04 1.21 0.68 1s9aA1 ILE 208 HG23 0.03 0.04 -0.12 -0.04 0.93 0.84 1s9aA1 ILE 208 HD13 -0.12 -0.02 -0.05 -0.04 0.88 0.66 1s9aA1 THR 209 H -0.06 0.82 0.32 -0.55 8.28 8.82 1s9aA1 THR 209 HA -0.05 -0.03 0.57 -0.75 4.39 4.12 1s9aA1 THR 209 HB -0.01 0.01 -0.29 -0.04 4.32 3.99 1s9aA1 THR 209 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 1s9aA1 GLN 210 H -0.15 0.30 0.14 -0.55 8.47 8.21 1s9aA1 GLN 210 HA -0.35 0.31 0.92 -0.75 4.36 4.49 1s9aA1 GLN 210 HB2 -0.44 -0.05 -0.07 -0.04 2.15 1.55 1s9aA1 GLN 210 HB3 -0.80 -0.00 -0.15 -0.04 2.02 1.03 1s9aA1 GLN 210 HG2 -0.44 0.05 -0.15 -0.04 2.40 1.82 1s9aA1 GLN 210 HG3 -0.18 -0.01 -0.48 -0.04 2.39 1.68 1s9aA1 GLN 210 HE21 -0.14 -0.14 -0.22 -0.04 6.97 6.44 1s9aA1 GLN 210 HE22 -0.05 0.46 -0.22 -0.04 7.69 7.84 1s9aA1 LEU 211 H -0.40 0.63 0.27 -0.55 8.37 8.32 1s9aA1 LEU 211 HA -0.36 0.24 1.00 -0.75 4.35 4.47 1s9aA1 LEU 211 HB2 -0.19 0.03 0.11 -0.04 1.64 1.55 1s9aA1 LEU 211 HB3 -0.27 -0.00 -0.01 -0.04 1.64 1.31 1s9aA1 LEU 211 HG -0.29 0.01 -0.07 -0.04 1.64 1.25 1s9aA1 LEU 211 HD13 -0.88 -0.00 -0.16 -0.04 0.93 -0.15 1s9aA1 LEU 211 HD23 0.19 -0.01 -0.17 -0.04 0.89 0.86 1s9aA1 TYR 212 H -0.14 0.81 0.37 -0.55 8.29 8.78 1s9aA1 TYR 212 HA -0.31 0.32 0.93 -0.75 4.56 4.75 1s9aA1 TYR 212 HB2 -0.09 -0.01 -0.01 -0.04 3.06 2.90 1s9aA1 TYR 212 HB3 -0.04 -0.10 0.09 -0.04 2.98 2.88 1s9aA1 TYR 212 HD2 -0.03 0.15 -0.16 -0.04 7.15 7.07 1s9aA1 TYR 212 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.60 1s9aA1 PHE 213 H 0.19 0.19 0.15 -0.55 8.34 8.32 1s9aA1 PHE 213 HA 0.07 0.28 1.07 -0.75 4.62 5.28 1s9aA1 PHE 213 HB2 0.06 -0.09 0.07 -0.04 3.15 3.15 1s9aA1 PHE 213 HB3 0.04 0.07 0.02 -0.04 3.06 3.15 1s9aA1 PHE 213 HD2 0.05 0.00 -0.13 -0.04 7.28 7.17 1s9aA1 PHE 213 HE2 0.02 -0.03 -0.21 -0.04 7.38 7.12 1s9aA1 PHE 213 HZ 0.04 -0.01 -0.14 -0.04 7.32 7.17 1s9aA1 GLU 214 H 0.16 0.68 0.17 -0.55 8.60 9.07 1s9aA1 GLU 214 HA 0.06 -0.02 0.42 -0.75 4.29 4.00 1s9aA1 GLU 214 HB2 0.09 0.17 0.13 -0.04 2.09 2.43 1s9aA1 GLU 214 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.95 1s9aA1 GLU 214 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.28 1s9aA1 GLU 214 HG3 0.04 0.04 -0.16 -0.04 2.34 2.23 1s9aA1 GLY 215 H 0.02 0.13 0.15 -0.55 8.43 8.18 1s9aA1 GLY 215 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1s9aA1 GLY 215 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 1s9aA1 ASP 216 H 0.07 0.39 -0.54 -0.55 8.40 7.77 1s9aA1 ASP 216 HA 0.02 0.10 0.45 -0.75 4.63 4.44 1s9aA1 ASP 216 HB2 0.16 0.25 0.18 -0.04 2.71 3.27 1s9aA1 ASP 216 HB3 0.08 -0.11 0.13 -0.04 2.70 2.76 1s9aA1 PRO 217 HA -0.20 0.14 0.43 -0.51 4.44 4.31 1s9aA1 PRO 217 HB2 -0.87 0.03 -0.09 -0.04 2.28 1.31 1s9aA1 PRO 217 HB3 -0.36 0.06 0.13 -0.04 2.02 1.81 1s9aA1 PRO 217 HG2 -0.41 -0.03 0.06 -0.04 2.03 1.62 1s9aA1 PRO 217 HG3 -0.30 0.07 0.08 -0.04 2.03 1.85 1s9aA1 PRO 217 HD2 -0.05 0.04 0.28 -0.04 3.68 3.90 1s9aA1 PRO 217 HD3 -0.12 0.22 0.21 -0.04 3.65 3.93 1s9aA1 TYR 218 H -0.02 0.06 -0.43 -0.55 8.29 7.36 1s9aA1 TYR 218 HA -0.06 0.27 0.72 -0.75 4.56 4.74 1s9aA1 TYR 218 HB2 0.02 -0.04 -0.22 -0.04 3.06 2.78 1s9aA1 TYR 218 HB3 0.03 0.03 -0.19 -0.04 2.98 2.81 1s9aA1 TYR 218 HD2 -0.13 0.02 -0.12 -0.04 7.15 6.88 1s9aA1 TYR 218 HE2 -0.61 0.03 -0.09 -0.04 6.85 6.14 1s9aA1 LEU 219 H 0.00 0.50 -0.29 -0.55 8.37 8.04 1s9aA1 LEU 219 HA -0.07 0.03 0.29 -0.75 4.35 3.84 1s9aA1 LEU 219 HB2 -0.01 0.36 0.10 -0.04 1.64 2.05 1s9aA1 LEU 219 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.50 1s9aA1 LEU 219 HG -0.08 -0.02 -0.05 -0.04 1.64 1.45 1s9aA1 LEU 219 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1s9aA1 LEU 219 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1s9aA1 ASP 220 H -0.00 0.14 -0.45 -0.55 8.40 7.54 1s9aA1 ASP 220 HA -0.02 0.17 0.71 -0.75 4.63 4.74 1s9aA1 ASP 220 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.69 1s9aA1 ASP 220 HB3 -0.00 0.03 0.14 -0.04 2.70 2.82 1s9aA1 SER 221 H 0.08 0.63 -0.44 -0.55 8.46 8.18 1s9aA1 SER 221 HA 0.11 0.21 0.71 -0.75 4.49 4.77 1s9aA1 SER 221 HB2 0.13 -0.02 -0.28 -0.04 3.95 3.74 1s9aA1 SER 221 HB3 0.31 -0.06 0.06 -0.04 3.93 4.21 1s9aA1 ASP 222 H 0.04 0.10 -0.01 -0.55 8.40 7.98 1s9aA1 ASP 222 HA 0.08 0.11 0.42 -0.75 4.63 4.49 1s9aA1 ASP 222 HB2 -0.04 0.14 0.16 -0.04 2.71 2.93 1s9aA1 ASP 222 HB3 -0.03 -0.06 0.21 -0.04 2.70 2.78 1s9aA1 SER 223 H 0.08 0.68 0.41 -0.55 8.46 9.07 1s9aA1 SER 223 HA -0.11 0.13 0.54 -0.75 4.49 4.29 1s9aA1 SER 223 HB2 -0.15 0.19 0.14 -0.04 3.95 4.09 1s9aA1 SER 223 HB3 0.06 0.13 0.09 -0.04 3.93 4.17 1s9aA1 CYS 224 H -0.07 -0.12 -0.32 -0.55 8.50 7.45 1s9aA1 CYS 224 HA -0.23 0.48 0.90 -0.75 4.58 4.97 1s9aA1 CYS 224 HB2 -0.08 -0.12 -0.01 -0.04 2.97 2.72 1s9aA1 CYS 224 HB3 -0.11 0.03 0.04 -0.04 2.97 2.89 1s9aA1 SER 225 H -0.05 0.04 -0.20 -0.55 8.46 7.71 1s9aA1 SER 225 HA -0.03 0.02 0.28 -0.75 4.49 4.00 1s9aA1 SER 225 HB2 -0.04 0.23 -0.11 -0.04 3.95 3.99 1s9aA1 SER 225 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.97 1s9aA1 ALA 226 H -0.04 -0.06 -0.07 -0.55 8.40 7.68 1s9aA1 ALA 226 HA 0.00 0.30 0.68 -0.75 4.34 4.57 1s9aA1 ALA 226 HB3 0.00 0.00 -0.10 -0.04 1.41 1.28 1s9aA1 VAL 227 H -0.11 0.01 -0.03 -0.55 8.24 7.56 1s9aA1 VAL 227 HA -0.27 0.19 0.58 -0.75 4.13 3.88 1s9aA1 VAL 227 HB -1.33 0.02 0.02 -0.04 2.12 0.78 1s9aA1 VAL 227 HG13 -0.31 -0.02 0.02 -0.04 0.97 0.62 1s9aA1 VAL 227 HG23 -0.24 0.01 -0.12 -0.04 0.95 0.56 1s9aA1 LYS 228 H -0.08 0.27 0.12 -0.55 8.42 8.17 1s9aA1 LYS 228 HA -0.01 0.14 0.78 -0.75 4.32 4.47 1s9aA1 LYS 228 HB2 0.09 0.05 0.06 -0.04 1.87 2.02 1s9aA1 LYS 228 HB3 0.05 -0.10 0.01 -0.04 1.79 1.70 1s9aA1 LYS 228 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 1s9aA1 LYS 228 HG3 0.05 0.09 -0.47 -0.04 1.46 1.08 1s9aA1 LYS 228 HD2 0.08 0.13 -0.01 -0.04 1.69 1.85 1s9aA1 LYS 228 HD3 0.08 -0.11 -0.01 -0.04 1.68 1.59 1s9aA1 LYS 228 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.91 1s9aA1 LYS 228 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.97 1s9aA1 SER 229 H -0.01 0.22 0.13 -0.55 8.46 8.25 1s9aA1 SER 229 HA -0.01 0.07 0.22 -0.75 4.49 4.01 1s9aA1 SER 229 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1s9aA1 SER 229 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 1s9aA1 GLU 230 H 0.03 0.08 -0.23 -0.55 8.60 7.93 1s9aA1 GLU 230 HA 0.05 0.12 0.41 -0.75 4.29 4.11 1s9aA1 GLU 230 HB2 0.05 0.05 0.18 -0.04 2.09 2.32 1s9aA1 GLU 230 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1s9aA1 GLU 230 HG2 0.08 0.10 -0.19 -0.04 2.34 2.29 1s9aA1 GLU 230 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 1s9aA1 LEU 231 H 0.08 0.44 -0.46 -0.55 8.37 7.89 1s9aA1 LEU 231 HA 0.08 0.19 0.86 -0.75 4.35 4.72 1s9aA1 LEU 231 HB2 0.21 -0.03 0.13 -0.04 1.64 1.91 1s9aA1 LEU 231 HB3 -0.04 0.20 0.33 -0.04 1.64 2.08 1s9aA1 LEU 231 HG 0.09 -0.21 -0.21 -0.04 1.64 1.26 1s9aA1 LEU 231 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1s9aA1 LEU 231 HD23 0.04 0.06 -0.00 -0.04 0.89 0.94 1s9aA1 VAL 232 H 0.07 0.41 -0.11 -0.55 8.24 8.06 1s9aA1 VAL 232 HA 0.08 0.08 0.74 -0.75 4.13 4.27 1s9aA1 VAL 232 HB 0.03 0.10 0.12 -0.04 2.12 2.33 1s9aA1 VAL 232 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.61 1s9aA1 VAL 232 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 1s9aA1 LEU 233 H 0.01 0.50 0.14 -0.55 8.37 8.47 1s9aA1 LEU 233 HA 0.06 0.22 0.81 -0.75 4.35 4.68 1s9aA1 LEU 233 HB2 -0.07 0.22 0.17 -0.04 1.64 1.91 1s9aA1 LEU 233 HB3 0.08 0.08 0.01 -0.04 1.64 1.77 1s9aA1 LEU 233 HG 0.12 0.11 0.08 -0.04 1.64 1.90 1s9aA1 LEU 233 HD13 0.23 0.02 -0.36 -0.04 0.93 0.78 1s9aA1 LEU 233 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.74 1s9aA1 PRO 234 HA 0.06 -0.02 0.60 -0.51 4.44 4.57 1s9aA1 PRO 234 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1s9aA1 PRO 234 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1s9aA1 PRO 234 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 1s9aA1 PRO 234 HG3 0.02 0.02 0.12 -0.04 2.03 2.14 1s9aA1 PRO 234 HD2 0.04 0.14 0.30 -0.04 3.68 4.12 1s9aA1 PRO 234 HD3 0.04 0.26 0.29 -0.04 3.65 4.20 1s9aA1 VAL 235 H 0.06 0.13 0.22 -0.55 8.24 8.11 1s9aA1 VAL 235 HA 0.09 0.36 1.04 -0.75 4.13 4.87 1s9aA1 VAL 235 HB 0.02 -0.05 0.08 -0.04 2.12 2.12 1s9aA1 VAL 235 HG13 0.00 0.03 -0.02 -0.04 0.97 0.94 1s9aA1 VAL 235 HG23 0.17 0.02 -0.03 -0.04 0.95 1.06 1s9aA1 ASN 236 H 0.04 0.61 0.30 -0.55 8.53 8.92 1s9aA1 ASN 236 HA 0.01 0.16 0.91 -0.75 4.76 5.09 1s9aA1 ASN 236 HB2 0.01 0.05 0.10 -0.04 2.88 2.99 1s9aA1 ASN 236 HB3 0.01 -0.03 0.03 -0.04 2.79 2.75 1s9aA1 ASN 236 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.93 1s9aA1 ASN 236 HD22 0.01 -0.01 0.07 -0.04 7.74 7.76 1s9aA1 LYS 237 H 0.02 0.21 0.08 -0.55 8.42 8.18 1s9aA1 LYS 237 HA 0.05 0.48 0.93 -0.75 4.32 5.04 1s9aA1 LYS 237 HB2 0.02 -0.08 0.07 -0.04 1.87 1.84 1s9aA1 LYS 237 HB3 0.02 0.07 0.00 -0.04 1.79 1.84 1s9aA1 LYS 237 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.27 1s9aA1 LYS 237 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1s9aA1 LYS 237 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 1s9aA1 LYS 237 HD3 -0.01 0.06 -0.20 -0.04 1.68 1.50 1s9aA1 LYS 237 HE2 0.00 0.04 -0.41 -0.04 2.99 2.59 1s9aA1 LYS 237 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1s9aA1 ILE 238 H 0.07 0.37 0.00 -0.55 8.25 8.14 1s9aA1 ILE 238 HA 0.03 0.13 0.98 -0.75 4.18 4.56 1s9aA1 ILE 238 HB 0.00 0.00 0.07 -0.04 1.89 1.92 1s9aA1 ILE 238 HG12 0.01 -0.09 -0.51 -0.04 1.49 0.85 1s9aA1 ILE 238 HG13 -0.00 0.00 -0.09 -0.04 1.21 1.08 1s9aA1 ILE 238 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1s9aA1 ILE 238 HD13 0.00 0.01 0.02 -0.04 0.88 0.86 1s9aA1 ASP 239 H 0.05 0.13 0.00 -0.55 8.40 8.03 1s9aA1 ASP 239 HA 0.15 0.08 0.40 -0.75 4.63 4.50 1s9aA1 ASP 239 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 1s9aA1 ASP 239 HB3 0.05 -0.06 -0.19 -0.04 2.70 2.47 1s9aA1 ILE 240 H 0.24 0.75 0.31 -0.55 8.25 9.00 1s9aA1 ILE 240 HA 0.00 0.09 0.70 -0.75 4.18 4.23 1s9aA1 ILE 240 HB 0.01 0.04 0.08 -0.04 1.89 1.98 1s9aA1 ILE 240 HG12 -0.20 -0.02 0.01 -0.04 1.49 1.25 1s9aA1 ILE 240 HG13 -0.15 0.14 -0.26 -0.04 1.21 0.91 1s9aA1 ILE 240 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.75 1s9aA1 ILE 240 HD13 -1.08 -0.01 -0.06 -0.04 0.88 -0.31 1s9aA1 ASP 241 H 0.03 0.13 0.04 -0.55 8.40 8.05 1s9aA1 ASP 241 HA 0.04 -0.05 0.30 -0.75 4.63 4.16 1s9aA1 ASP 241 HB2 0.04 0.04 0.04 -0.04 2.71 2.79 1s9aA1 ASP 241 HB3 0.03 -0.00 0.10 -0.04 2.70 2.78 1s9aA1 GLY 242 H 0.04 0.04 -0.10 -0.55 8.43 7.87 1s9aA1 GLY 242 HA2 0.04 -0.04 0.26 -0.51 4.01 3.75 1s9aA1 GLY 242 HA3 0.03 0.02 0.31 -0.51 4.01 3.87 1s9aA1 GLU 243 H 0.10 0.11 -0.35 -0.55 8.60 7.91 1s9aA1 GLU 243 HA 0.02 0.00 0.55 -0.75 4.29 4.11 1s9aA1 GLU 243 HB2 0.16 0.26 -0.11 -0.04 2.09 2.35 1s9aA1 GLU 243 HB3 0.25 -0.08 -0.02 -0.04 1.99 2.09 1s9aA1 THR 244 H -0.02 0.17 0.09 -0.55 8.28 7.97 1s9aA1 THR 244 HA 0.14 0.01 0.72 -0.75 4.39 4.51 1s9aA1 THR 244 HB 0.02 -0.04 -0.00 -0.04 4.32 4.26 1s9aA1 THR 244 HG23 -0.05 0.01 0.03 -0.04 1.22 1.18 1s9aA1 TRP 245 H 0.29 0.10 0.01 -0.55 7.97 7.83 1s9aA1 TRP 245 HA -0.05 0.29 0.87 -0.75 4.62 4.97 1s9aA1 TRP 245 HB2 -0.05 -0.01 -0.05 -0.04 3.23 3.08 1s9aA1 TRP 245 HB3 -0.07 0.08 -0.20 -0.04 3.23 2.99 1s9aA1 TRP 245 HD1 -0.03 0.10 -0.17 -0.04 7.22 7.07 1s9aA1 TRP 245 HE1 -0.03 0.03 -0.11 -0.04 10.20 10.05 1s9aA1 TRP 245 HE3 -0.21 0.02 -0.46 -0.04 7.59 6.90 1s9aA1 TRP 245 HZ2 -0.03 -0.01 -0.07 -0.04 7.44 7.28 1s9aA1 TRP 245 HZ3 -0.69 0.12 -0.16 -0.04 7.13 6.36 1s9aA1 TRP 245 HH2 -0.14 0.00 -0.07 -0.04 7.19 6.95 1s9aA1 GLN 246 H 0.04 0.62 0.28 -0.55 8.47 8.86 1s9aA1 GLN 246 HA 0.04 0.23 0.95 -0.75 4.36 4.82 1s9aA1 GLN 246 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.19 1s9aA1 GLN 246 HB3 -0.05 0.02 0.04 -0.04 2.02 2.00 1s9aA1 GLN 246 HG2 -0.05 -0.08 -0.05 -0.04 2.40 2.18 1s9aA1 GLN 246 HG3 -0.10 0.00 -0.04 -0.04 2.39 2.21 1s9aA1 GLN 246 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.79 1s9aA1 GLN 246 HE22 -0.07 -0.03 -0.10 -0.04 7.69 7.45 1s9aA1 LEU 247 H 0.05 0.86 0.37 -0.55 8.37 9.11 1s9aA1 LEU 247 HA 0.06 0.26 0.92 -0.75 4.35 4.84 1s9aA1 LEU 247 HB2 0.03 -0.11 0.07 -0.04 1.64 1.58 1s9aA1 LEU 247 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 1s9aA1 LEU 247 HG 0.03 -0.11 -0.14 -0.04 1.64 1.38 1s9aA1 LEU 247 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1s9aA1 LEU 247 HD23 0.03 0.02 -0.27 -0.04 0.89 0.63 1s9aA1 VAL 248 H 0.01 0.75 0.41 -0.55 8.24 8.86 1s9aA1 VAL 248 HA 0.03 0.21 0.98 -0.75 4.13 4.60 1s9aA1 VAL 248 HB 0.24 -0.05 -0.22 -0.04 2.12 2.04 1s9aA1 VAL 248 HG13 0.23 0.01 -0.14 -0.04 0.97 1.03 1s9aA1 VAL 248 HG23 0.25 0.05 -0.02 -0.04 0.95 1.19 1s9aA1 ASP 249 H -0.07 0.31 0.20 -0.55 8.40 8.29 1s9aA1 ASP 249 HA -0.45 0.35 1.02 -0.75 4.63 4.80 1s9aA1 ASP 249 HB2 -0.13 -0.04 -0.22 -0.04 2.71 2.28 1s9aA1 ASP 249 HB3 -0.11 -0.01 0.02 -0.04 2.70 2.56 1s9aA1 PHE 250 H -0.35 0.63 0.38 -0.55 8.34 8.45 1s9aA1 PHE 250 HA -0.23 0.09 0.61 -0.75 4.62 4.34 1s9aA1 PHE 250 HB2 -0.17 0.06 -0.22 -0.04 3.15 2.78 1s9aA1 PHE 250 HB3 -0.24 -0.01 -0.05 -0.04 3.06 2.72 1s9aA1 PHE 250 HD2 -1.07 -0.01 -0.21 -0.04 7.28 5.95 1s9aA1 PHE 250 HE2 -0.19 0.02 -0.05 -0.04 7.38 7.11 1s9aA1 PHE 250 HZ -0.04 -0.03 0.02 -0.04 7.32 7.23 1s9aA1 ASN 251 H -0.96 0.24 0.09 -0.55 8.53 7.35 1s9aA1 ASN 251 HA -0.13 0.06 1.11 -0.75 4.76 5.05 1s9aA1 ASN 251 HB2 -0.29 0.01 0.10 -0.04 2.88 2.66 1s9aA1 ASN 251 HB3 -0.12 0.05 -0.06 -0.04 2.79 2.62 1s9aA1 ASN 251 HD21 -0.16 0.01 -0.15 -0.04 7.03 6.69 1s9aA1 ASN 251 HD22 -0.28 0.04 -0.05 -0.04 7.74 7.41 1s9aA1 PHE 252 H 0.22 0.79 0.32 -0.55 8.34 9.12 1s9aA1 PHE 252 HA 0.28 0.06 0.57 -0.75 4.62 4.78 1s9aA1 PHE 252 HB2 0.14 -0.01 0.23 -0.04 3.15 3.47 1s9aA1 PHE 252 HB3 0.17 0.00 -0.06 -0.04 3.06 3.13 1s9aA1 PHE 252 HD2 0.27 0.09 -0.06 -0.04 7.28 7.54 1s9aA1 PHE 252 HE2 0.16 0.01 -0.18 -0.04 7.38 7.32 1s9aA1 PHE 252 HZ 0.12 0.02 -0.19 -0.04 7.32 7.23 1s9aA1 ILE 253 H 0.26 0.15 0.20 -0.55 8.25 8.31 1s9aA1 ILE 253 HA 0.11 0.41 0.84 -0.75 4.18 4.78 1s9aA1 ILE 253 HB 0.18 -0.10 0.12 -0.04 1.89 2.05 1s9aA1 ILE 253 HG12 0.07 0.03 -0.20 -0.04 1.49 1.34 1s9aA1 ILE 253 HG13 0.06 0.04 -0.32 -0.04 1.21 0.94 1s9aA1 ILE 253 HG23 0.20 0.01 -0.25 -0.04 0.93 0.84 1s9aA1 ILE 253 HD13 -0.00 0.03 -0.15 -0.04 0.88 0.71 1s9aA1 LEU 254 H -0.00 0.59 0.30 -0.55 8.37 8.71 1s9aA1 LEU 254 HA 0.12 0.19 0.78 -0.75 4.35 4.70 1s9aA1 LEU 254 HB2 -0.24 0.01 -0.01 -0.04 1.64 1.36 1s9aA1 LEU 254 HB3 -0.10 0.03 -0.16 -0.04 1.64 1.36 1s9aA1 LEU 254 HG 0.02 0.25 -0.07 -0.04 1.64 1.80 1s9aA1 LEU 254 HD13 0.04 0.01 -0.21 -0.04 0.93 0.72 1s9aA1 LEU 254 HD23 -0.16 -0.03 -0.24 -0.04 0.89 0.43 1s9aA1 GLN 255 H 0.04 0.29 0.16 -0.55 8.47 8.41 1s9aA1 GLN 255 HA -0.04 0.02 0.93 -0.75 4.36 4.52 1s9aA1 GLN 255 HB2 -0.23 0.05 0.16 -0.04 2.15 2.08 1s9aA1 GLN 255 HB3 -0.25 0.14 0.03 -0.04 2.02 1.90 1s9aA1 GLN 255 HG2 -0.61 -0.05 0.01 -0.04 2.40 1.70 1s9aA1 GLN 255 HG3 -0.79 -0.00 -0.11 -0.04 2.39 1.44 1s9aA1 GLN 255 HE21 -1.43 -0.00 -0.00 -0.04 6.97 5.49 1s9aA1 GLN 255 HE22 -1.37 0.04 -0.02 -0.04 7.69 6.30 1s9aA1 HIS 256 H 0.04 0.04 0.18 -0.55 8.41 8.13 1s9aA1 HIS 256 HA -0.18 0.14 0.53 -0.75 4.63 4.36 1s9aA1 HIS 256 HB2 -0.04 -0.03 0.11 -0.04 3.26 3.27 1s9aA1 HIS 256 HB3 -0.11 0.03 0.05 -0.04 3.20 3.13 1s9aA1 HIS 256 HD2 -0.34 0.06 0.02 -0.04 6.97 6.66 1s9aA1 HIS 256 HE1 0.11 -0.05 -0.01 -0.04 7.75 7.76 1s9aA1 ASN 257 H -0.11 0.81 0.34 -0.55 8.53 9.03 1s9aA1 ASN 257 HA -0.05 -0.00 0.15 -0.75 4.76 4.10 1s9aA1 ASN 257 HB2 -0.03 0.14 0.32 -0.04 2.88 3.27 1s9aA1 ASN 257 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 1s9aA1 ASN 257 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.84 1s9aA1 ASN 257 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67