============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 1 0.840 116.137 14.645 89.721 -99.200 -91.000 TRP 8 1.040 105.087 13.950 80.357 -99.200 -91.000 TRP6 8 1.020 105.629 15.427 78.590 -99.200 -91.000 PHE 13 1.000 91.761 26.096 82.315 -99.200 -91.000 HIS 21 0.900 82.985 21.435 73.168 -99.200 -91.000 HIS 36 0.900 78.296 31.686 87.091 -99.200 -91.000 HIS 37 0.900 79.383 34.918 94.176 -99.200 -91.000 TYR 39 0.840 83.044 28.235 88.260 -99.200 -91.000 PHE 41 1.000 85.177 22.059 87.872 -99.200 -91.000 PHE 85 1.000 97.932 31.020 96.669 -99.200 -91.000 TYR 111 0.840 83.198 37.117 105.486 -99.200 -91.000 PHE 118 1.000 88.709 36.077 92.211 -99.200 -91.000 TYR 121 0.840 87.184 28.221 101.758 -99.200 -91.000 HIS 127 0.900 79.064 11.883 97.277 -99.200 -91.000 HIS 132 0.900 76.058 18.003 113.275 -99.200 -91.000 PHE 134 1.000 74.927 18.948 102.289 -99.200 -91.000 HIS 147 0.900 86.061 37.621 100.700 -99.200 -91.000 PHE 150 1.000 82.534 27.895 99.176 -99.200 -91.000 PHE 171 1.000 81.315 24.085 83.333 -99.200 -91.000 HIS 172 0.900 79.640 13.732 83.277 -99.200 -91.000 HIS 183 0.900 97.865 9.972 69.319 -99.200 -91.000 HIS 187 0.900 103.163 13.907 73.478 -99.200 -91.000 HIS 193 0.900 114.620 11.461 73.253 -99.200 -91.000 HIS 196 0.900 106.345 3.114 72.168 -99.200 -91.000 TRP 276 1.040 95.325 -17.769 88.982 -99.200 -91.000 TRP6 276 1.020 96.577 -19.176 87.559 -99.200 -91.000 HIS 288 0.900 86.437 -8.667 69.165 -99.200 -91.000 TYR 326 0.840 86.315 -23.865 70.753 -99.200 -91.000 TYR 327 0.840 83.157 -13.832 73.851 -99.200 -91.000 TYR 339 0.840 78.963 -16.453 92.614 -99.200 -91.000 PHE 357 1.000 79.114 -29.896 76.927 -99.200 -91.000 HIS 358 0.900 87.635 -29.587 70.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxhH1 TYR 3 HA -0.00 -0.08 0.16 -0.75 4.56 3.88 1xxhH1 TYR 3 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.03 1xxhH1 TYR 3 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 1xxhH1 TYR 3 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.07 1xxhH1 TYR 3 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.79 1xxhH1 GLN 4 H 0.09 0.20 0.05 -0.55 8.47 8.26 1xxhH1 GLN 4 HA -0.05 0.01 0.44 -0.75 4.36 4.01 1xxhH1 GLN 4 HB2 0.04 0.06 -0.43 -0.04 2.15 1.79 1xxhH1 GLN 4 HB3 -0.02 -0.09 -0.17 -0.04 2.02 1.70 1xxhH1 GLN 4 HG2 -0.12 -0.12 0.02 -0.04 2.40 2.14 1xxhH1 GLN 4 HG3 -0.21 0.25 0.19 -0.04 2.39 2.58 1xxhH1 GLN 4 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.76 1xxhH1 GLN 4 HE22 -0.25 0.07 -0.01 -0.04 7.69 7.46 1xxhH1 VAL 5 H -0.02 0.22 0.11 -0.55 8.24 8.00 1xxhH1 VAL 5 HA 0.03 0.25 0.95 -0.75 4.13 4.61 1xxhH1 VAL 5 HB 0.03 -0.08 0.01 -0.04 2.12 2.03 1xxhH1 VAL 5 HG13 0.02 0.04 -0.09 -0.04 0.97 0.89 1xxhH1 VAL 5 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1xxhH1 LEU 6 H 0.08 0.29 0.09 -0.55 8.37 8.28 1xxhH1 LEU 6 HA 0.19 0.08 0.31 -0.75 4.35 4.18 1xxhH1 LEU 6 HB2 0.11 -0.02 0.02 -0.04 1.64 1.70 1xxhH1 LEU 6 HB3 0.27 0.05 0.00 -0.04 1.64 1.92 1xxhH1 LEU 6 HG 0.10 0.00 0.07 -0.04 1.64 1.77 1xxhH1 LEU 6 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1xxhH1 LEU 6 HD23 0.29 0.02 -0.05 -0.04 0.89 1.11 1xxhH1 ALA 7 H 0.06 0.05 -0.49 -0.55 8.40 7.48 1xxhH1 ALA 7 HA 0.07 0.08 0.33 -0.75 4.34 4.06 1xxhH1 ALA 7 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 1xxhH1 ARG 8 H 0.02 0.65 -0.23 -0.55 8.46 8.35 1xxhH1 ARG 8 HA -0.00 0.19 0.88 -0.75 4.34 4.65 1xxhH1 ARG 8 HB2 -0.02 -0.06 -0.00 -0.04 1.90 1.77 1xxhH1 ARG 8 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.81 1xxhH1 ARG 8 HG2 -0.07 0.05 -0.16 -0.04 1.67 1.44 1xxhH1 ARG 8 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 1xxhH1 ARG 8 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.08 1xxhH1 ARG 8 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1xxhH1 LYS 9 H -0.02 0.22 -0.02 -0.55 8.42 8.04 1xxhH1 LYS 9 HA -0.22 0.11 0.38 -0.75 4.32 3.84 1xxhH1 LYS 9 HB2 -0.13 -0.05 -0.16 -0.04 1.87 1.48 1xxhH1 LYS 9 HB3 -0.14 -0.07 -0.02 -0.04 1.79 1.51 1xxhH1 LYS 9 HG2 -1.14 0.02 -0.21 -0.04 1.46 0.09 1xxhH1 LYS 9 HG3 -0.43 0.03 0.00 -0.04 1.46 1.03 1xxhH1 LYS 9 HD2 -0.12 -0.01 -0.13 -0.04 1.69 1.40 1xxhH1 LYS 9 HD3 -0.09 -0.04 -0.11 -0.04 1.68 1.40 1xxhH1 LYS 9 HE2 -0.40 0.00 -0.07 -0.04 2.99 2.48 1xxhH1 LYS 9 HE3 -0.28 0.01 -0.05 -0.04 2.99 2.63 1xxhH1 TRP 10 H 0.17 0.46 -0.19 -0.55 7.97 7.86 1xxhH1 TRP 10 HA -0.00 0.24 0.81 -0.75 4.62 4.91 1xxhH1 TRP 10 HB2 0.00 0.00 0.01 -0.04 3.23 3.20 1xxhH1 TRP 10 HB3 0.01 -0.02 0.12 -0.04 3.23 3.30 1xxhH1 TRP 10 HD1 -0.01 -0.06 -0.03 -0.04 7.22 7.08 1xxhH1 TRP 10 HE1 -0.03 0.01 -0.08 -0.04 10.20 10.05 1xxhH1 TRP 10 HE3 0.04 -0.01 -0.02 -0.04 7.59 7.56 1xxhH1 TRP 10 HZ2 -0.08 0.05 -0.07 -0.04 7.44 7.30 1xxhH1 TRP 10 HZ3 0.07 -0.02 -0.03 -0.04 7.13 7.11 1xxhH1 TRP 10 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.10 1xxhH1 ARG 11 H 0.03 0.33 -0.60 -0.55 8.46 7.66 1xxhH1 ARG 11 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 1xxhH1 ARG 11 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 1xxhH1 ARG 11 HB3 -0.01 0.06 0.12 -0.04 1.80 1.93 1xxhH1 ARG 11 HG2 -0.00 0.07 -0.13 -0.04 1.67 1.57 1xxhH1 ARG 11 HG3 0.01 -0.10 0.04 -0.04 1.67 1.57 1xxhH1 ARG 11 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.19 1xxhH1 ARG 11 HD3 -0.02 0.07 0.05 -0.04 3.22 3.28 1xxhH1 PRO 12 HA 0.06 -0.11 0.32 -0.51 4.44 4.21 1xxhH1 PRO 12 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1xxhH1 PRO 12 HB3 0.04 -0.02 -0.12 -0.04 2.02 1.88 1xxhH1 PRO 12 HG2 0.02 -0.12 0.02 -0.04 2.03 1.90 1xxhH1 PRO 12 HG3 0.05 0.15 0.00 -0.04 2.03 2.20 1xxhH1 PRO 12 HD2 0.03 -0.02 0.17 -0.04 3.68 3.81 1xxhH1 PRO 12 HD3 0.08 0.32 0.35 -0.04 3.65 4.36 1xxhH1 GLN 13 H 0.03 -0.02 0.18 -0.55 8.47 8.10 1xxhH1 GLN 13 HA -0.03 0.23 0.83 -0.75 4.36 4.64 1xxhH1 GLN 13 HB2 -0.03 -0.06 -0.01 -0.04 2.15 2.01 1xxhH1 GLN 13 HB3 -0.03 0.11 0.06 -0.04 2.02 2.11 1xxhH1 GLN 13 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 1xxhH1 GLN 13 HG3 0.01 -0.12 0.07 -0.04 2.39 2.31 1xxhH1 GLN 13 HE21 -0.08 0.00 -0.01 -0.04 6.97 6.84 1xxhH1 GLN 13 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 1xxhH1 THR 14 H 0.02 -0.03 0.16 -0.55 8.28 7.88 1xxhH1 THR 14 HA -0.07 0.35 0.93 -0.75 4.39 4.85 1xxhH1 THR 14 HB 0.02 -0.13 0.08 -0.04 4.32 4.24 1xxhH1 THR 14 HG23 -0.01 0.01 0.15 -0.04 1.22 1.33 1xxhH1 PHE 15 H 0.02 0.34 0.19 -0.55 8.34 8.34 1xxhH1 PHE 15 HA -0.07 0.07 0.37 -0.75 4.62 4.24 1xxhH1 PHE 15 HB2 -0.05 0.12 0.21 -0.04 3.15 3.38 1xxhH1 PHE 15 HB3 -0.06 -0.00 0.02 -0.04 3.06 2.98 1xxhH1 PHE 15 HD2 -0.07 -0.04 0.01 -0.04 7.28 7.14 1xxhH1 PHE 15 HE2 -0.10 -0.02 -0.14 -0.04 7.38 7.07 1xxhH1 PHE 15 HZ -0.12 -0.02 -0.13 -0.04 7.32 7.02 1xxhH1 ALA 16 H 0.09 -0.00 -0.41 -0.55 8.40 7.53 1xxhH1 ALA 16 HA 0.01 0.14 0.46 -0.75 4.34 4.20 1xxhH1 ALA 16 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1xxhH1 ASP 17 H 0.05 0.21 -0.20 -0.55 8.40 7.91 1xxhH1 ASP 17 HA 0.02 0.10 0.43 -0.75 4.63 4.43 1xxhH1 ASP 17 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1xxhH1 ASP 17 HB3 0.09 0.07 0.09 -0.04 2.70 2.91 1xxhH1 VAL 18 H 0.01 0.19 -0.49 -0.55 8.24 7.40 1xxhH1 VAL 18 HA -0.03 -0.04 0.41 -0.75 4.13 3.72 1xxhH1 VAL 18 HB -0.09 0.15 -0.00 -0.04 2.12 2.14 1xxhH1 VAL 18 HG13 -0.11 -0.03 -0.06 -0.04 0.97 0.72 1xxhH1 VAL 18 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1xxhH1 VAL 19 H -0.06 0.05 0.20 -0.55 8.24 7.89 1xxhH1 VAL 19 HA -0.08 0.27 0.87 -0.75 4.13 4.44 1xxhH1 VAL 19 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1xxhH1 VAL 19 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1xxhH1 VAL 19 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 1xxhH1 GLY 20 H -0.08 0.22 0.10 -0.55 8.43 8.12 1xxhH1 GLY 20 HA2 -0.07 0.03 0.42 -0.51 4.01 3.88 1xxhH1 GLY 20 HA3 -0.06 0.03 0.30 -0.51 4.01 3.76 1xxhH1 GLN 21 H -0.09 0.71 0.01 -0.55 8.47 8.55 1xxhH1 GLN 21 HA -0.06 0.05 0.62 -0.75 4.36 4.22 1xxhH1 GLN 21 HB2 -0.12 0.08 0.15 -0.04 2.15 2.22 1xxhH1 GLN 21 HB3 -0.10 -0.06 0.10 -0.04 2.02 1.92 1xxhH1 GLN 21 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.30 1xxhH1 GLN 21 HG3 -0.06 0.01 0.06 -0.04 2.39 2.36 1xxhH1 GLN 21 HE21 -0.08 -0.18 0.04 -0.04 6.97 6.71 1xxhH1 GLN 21 HE22 -0.06 0.04 0.07 -0.04 7.69 7.70 1xxhH1 GLU 22 H -0.14 0.44 0.13 -0.55 8.60 8.49 1xxhH1 GLU 22 HA -0.20 0.20 0.38 -0.75 4.29 3.91 1xxhH1 GLU 22 HB2 -0.54 -0.02 0.05 -0.04 2.09 1.54 1xxhH1 GLU 22 HB3 -0.26 0.06 0.02 -0.04 1.99 1.77 1xxhH1 GLU 22 HG2 -0.16 0.03 0.01 -0.04 2.34 2.18 1xxhH1 GLU 22 HG3 -0.14 -0.03 -0.14 -0.04 2.34 1.98 1xxhH1 HIS 23 H -0.18 0.17 0.05 -0.55 8.41 7.91 1xxhH1 HIS 23 HA -0.05 0.11 0.56 -0.75 4.63 4.50 1xxhH1 HIS 23 HB2 0.00 0.02 0.08 -0.04 3.26 3.33 1xxhH1 HIS 23 HB3 0.02 0.07 0.14 -0.04 3.20 3.39 1xxhH1 HIS 23 HD2 -0.01 0.01 0.06 -0.04 6.97 6.99 1xxhH1 HIS 23 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.73 1xxhH1 VAL 24 H -0.10 0.18 -0.52 -0.55 8.24 7.24 1xxhH1 VAL 24 HA -0.29 0.19 0.74 -0.75 4.13 4.02 1xxhH1 VAL 24 HB -0.17 0.08 -0.05 -0.04 2.12 1.93 1xxhH1 VAL 24 HG13 -0.25 0.02 -0.00 -0.04 0.97 0.69 1xxhH1 VAL 24 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 1xxhH1 LEU 25 H -0.22 0.15 -0.37 -0.55 8.37 7.38 1xxhH1 LEU 25 HA -0.60 0.16 0.75 -0.75 4.35 3.91 1xxhH1 LEU 25 HB2 -0.25 0.10 0.17 -0.04 1.64 1.62 1xxhH1 LEU 25 HB3 -0.39 -0.00 0.09 -0.04 1.64 1.29 1xxhH1 LEU 25 HG -0.29 0.16 0.02 -0.04 1.64 1.49 1xxhH1 LEU 25 HD13 -0.18 -0.03 -0.16 -0.04 0.93 0.52 1xxhH1 LEU 25 HD23 -0.58 -0.01 -0.00 -0.04 0.89 0.26 1xxhH1 THR 26 H -0.15 0.06 -0.01 -0.55 8.28 7.63 1xxhH1 THR 26 HA -0.06 0.17 0.66 -0.75 4.39 4.40 1xxhH1 THR 26 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1xxhH1 THR 26 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1xxhH1 ALA 27 H -0.10 0.16 -0.24 -0.55 8.40 7.68 1xxhH1 ALA 27 HA 0.08 0.11 0.47 -0.75 4.34 4.24 1xxhH1 ALA 27 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 1xxhH1 LEU 28 H -0.23 0.21 -0.29 -0.55 8.37 7.51 1xxhH1 LEU 28 HA 0.03 0.10 0.42 -0.75 4.35 4.15 1xxhH1 LEU 28 HB2 -0.26 0.06 0.01 -0.04 1.64 1.40 1xxhH1 LEU 28 HB3 0.05 0.03 0.02 -0.04 1.64 1.69 1xxhH1 LEU 28 HG -0.43 0.04 0.05 -0.04 1.64 1.26 1xxhH1 LEU 28 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1xxhH1 LEU 28 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.72 1xxhH1 ALA 29 H -0.04 0.09 -0.76 -0.55 8.40 7.15 1xxhH1 ALA 29 HA 0.16 0.07 0.42 -0.75 4.34 4.24 1xxhH1 ALA 29 HB3 0.03 0.10 0.11 -0.04 1.41 1.61 1xxhH1 ASN 30 H 0.05 0.35 -0.32 -0.55 8.53 8.06 1xxhH1 ASN 30 HA 0.05 0.04 0.47 -0.75 4.76 4.57 1xxhH1 ASN 30 HB2 0.06 0.16 0.20 -0.04 2.88 3.26 1xxhH1 ASN 30 HB3 0.07 -0.01 -0.03 -0.04 2.79 2.79 1xxhH1 ASN 30 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1xxhH1 ASN 30 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 1xxhH1 GLY 31 H 0.09 0.26 -0.32 -0.55 8.43 7.91 1xxhH1 GLY 31 HA2 0.11 -0.02 0.47 -0.51 4.01 4.07 1xxhH1 GLY 31 HA3 0.13 0.14 0.24 -0.51 4.01 4.02 1xxhH1 LEU 32 H 0.08 0.56 -0.17 -0.55 8.37 8.30 1xxhH1 LEU 32 HA 0.04 0.08 0.30 -0.75 4.35 4.02 1xxhH1 LEU 32 HB2 0.07 0.00 -0.03 -0.04 1.64 1.64 1xxhH1 LEU 32 HB3 0.01 -0.01 -0.44 -0.04 1.64 1.16 1xxhH1 LEU 32 HG 0.04 -0.05 -0.03 -0.04 1.64 1.55 1xxhH1 LEU 32 HD13 -0.03 0.09 0.12 -0.04 0.93 1.06 1xxhH1 LEU 32 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1xxhH1 SER 33 H 0.06 0.03 -0.92 -0.55 8.46 7.08 1xxhH1 SER 33 HA 0.03 0.21 0.89 -0.75 4.49 4.87 1xxhH1 SER 33 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 1xxhH1 SER 33 HB3 0.03 -0.06 0.01 -0.04 3.93 3.86 1xxhH1 LEU 34 H 0.05 0.50 0.13 -0.55 8.37 8.51 1xxhH1 LEU 34 HA 0.04 0.10 0.60 -0.75 4.35 4.33 1xxhH1 LEU 34 HB2 0.05 0.10 0.20 -0.04 1.64 1.94 1xxhH1 LEU 34 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 1xxhH1 LEU 34 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 1xxhH1 LEU 34 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1xxhH1 LEU 34 HD23 0.03 0.01 0.09 -0.04 0.89 0.97 1xxhH1 GLY 35 H 0.06 0.26 -0.22 -0.55 8.43 7.98 1xxhH1 GLY 35 HA2 0.06 0.06 0.21 -0.51 4.01 3.83 1xxhH1 GLY 35 HA3 0.06 0.11 0.56 -0.51 4.01 4.23 1xxhH1 ARG 36 H 0.08 0.13 0.03 -0.55 8.46 8.14 1xxhH1 ARG 36 HA 0.02 0.19 0.66 -0.75 4.34 4.45 1xxhH1 ARG 36 HB2 0.13 -0.07 0.17 -0.04 1.90 2.09 1xxhH1 ARG 36 HB3 0.12 -0.00 0.07 -0.04 1.80 1.94 1xxhH1 ARG 36 HG2 0.04 0.06 -0.10 -0.04 1.67 1.62 1xxhH1 ARG 36 HG3 0.06 -0.02 -0.20 -0.04 1.67 1.47 1xxhH1 ARG 36 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.19 1xxhH1 ARG 36 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.22 1xxhH1 ILE 37 H 0.02 0.40 -0.15 -0.55 8.25 7.96 1xxhH1 ILE 37 HA 0.23 0.04 0.67 -0.75 4.18 4.37 1xxhH1 ILE 37 HB -0.04 -0.03 -0.11 -0.04 1.89 1.67 1xxhH1 ILE 37 HG12 -0.04 0.18 -0.35 -0.04 1.49 1.23 1xxhH1 ILE 37 HG13 0.11 -0.09 -0.05 -0.04 1.21 1.15 1xxhH1 ILE 37 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.84 1xxhH1 ILE 37 HD13 -0.61 -0.01 -0.13 -0.04 0.88 0.09 1xxhH1 HIS 38 H 0.21 0.09 0.14 -0.55 8.41 8.30 1xxhH1 HIS 38 HA -0.30 0.20 0.75 -0.75 4.63 4.51 1xxhH1 HIS 38 HB2 -0.78 -0.03 0.08 -0.04 3.26 2.49 1xxhH1 HIS 38 HB3 -0.32 0.02 0.12 -0.04 3.20 2.97 1xxhH1 HIS 38 HD2 -0.02 0.17 -0.14 -0.04 6.97 6.93 1xxhH1 HIS 38 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.57 1xxhH1 HIS 39 H -0.20 0.19 0.17 -0.55 8.41 8.03 1xxhH1 HIS 39 HA 0.02 0.15 0.51 -0.75 4.63 4.56 1xxhH1 HIS 39 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 1xxhH1 HIS 39 HB3 0.05 0.07 0.22 -0.04 3.20 3.50 1xxhH1 HIS 39 HD2 -0.04 -0.03 0.08 -0.04 6.97 6.93 1xxhH1 HIS 39 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.61 1xxhH1 ALA 40 H -0.10 0.05 -0.45 -0.55 8.40 7.35 1xxhH1 ALA 40 HA 0.15 0.04 0.61 -0.75 4.34 4.39 1xxhH1 ALA 40 HB3 0.02 0.10 -0.11 -0.04 1.41 1.38 1xxhH1 TYR 41 H 0.16 0.44 0.12 -0.55 8.29 8.45 1xxhH1 TYR 41 HA -0.17 0.08 0.96 -0.75 4.56 4.68 1xxhH1 TYR 41 HB2 -0.08 0.08 0.20 -0.04 3.06 3.21 1xxhH1 TYR 41 HB3 -0.54 0.02 -0.05 -0.04 2.98 2.37 1xxhH1 TYR 41 HD2 0.05 0.12 -0.00 -0.04 7.15 7.28 1xxhH1 TYR 41 HE2 0.08 0.05 0.01 -0.04 6.85 6.95 1xxhH1 LEU 42 H -0.19 0.30 -0.18 -0.55 8.37 7.75 1xxhH1 LEU 42 HA -0.08 0.17 0.79 -0.75 4.35 4.47 1xxhH1 LEU 42 HB2 -0.08 0.05 -0.22 -0.04 1.64 1.35 1xxhH1 LEU 42 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 1xxhH1 LEU 42 HG 0.00 -0.06 -0.44 -0.04 1.64 1.10 1xxhH1 LEU 42 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.63 1xxhH1 LEU 42 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 1xxhH1 PHE 43 H 0.09 0.49 0.01 -0.55 8.34 8.37 1xxhH1 PHE 43 HA 0.11 0.36 1.09 -0.75 4.62 5.43 1xxhH1 PHE 43 HB2 0.06 0.04 0.27 -0.04 3.15 3.48 1xxhH1 PHE 43 HB3 0.03 -0.05 0.11 -0.04 3.06 3.11 1xxhH1 PHE 43 HD2 0.10 0.10 -0.02 -0.04 7.28 7.42 1xxhH1 PHE 43 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.23 1xxhH1 PHE 43 HZ -0.14 0.01 -0.08 -0.04 7.32 7.07 1xxhH1 SER 44 H 0.15 0.28 0.10 -0.55 8.46 8.45 1xxhH1 SER 44 HA 0.06 0.18 0.90 -0.75 4.49 4.88 1xxhH1 SER 44 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 1xxhH1 SER 44 HB3 0.06 -0.03 -0.07 -0.04 3.93 3.84 1xxhH1 GLY 45 H 0.01 0.16 0.16 -0.55 8.43 8.21 1xxhH1 GLY 45 HA2 -0.12 -0.05 0.41 -0.51 4.01 3.74 1xxhH1 GLY 45 HA3 -0.14 0.28 0.96 -0.51 4.01 4.60 1xxhH1 THR 46 H -0.02 0.10 0.18 -0.55 8.28 8.00 1xxhH1 THR 46 HA 0.01 0.02 0.47 -0.75 4.39 4.14 1xxhH1 THR 46 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 1xxhH1 THR 46 HG23 0.01 0.07 0.11 -0.04 1.22 1.37 1xxhH1 ARG 47 H 0.02 0.08 0.24 -0.55 8.46 8.24 1xxhH1 ARG 47 HA 0.01 0.05 0.48 -0.75 4.34 4.12 1xxhH1 ARG 47 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 1xxhH1 ARG 47 HB3 0.03 -0.00 0.19 -0.04 1.80 1.97 1xxhH1 ARG 47 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 1xxhH1 ARG 47 HG3 0.01 -0.00 -0.17 -0.04 1.67 1.47 1xxhH1 ARG 47 HD2 0.01 -0.02 -0.27 -0.04 3.22 2.90 1xxhH1 ARG 47 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 1xxhH1 GLY 48 H 0.00 0.14 0.15 -0.55 8.43 8.18 1xxhH1 GLY 48 HA2 -0.00 -0.10 0.38 -0.51 4.01 3.78 1xxhH1 GLY 48 HA3 -0.00 0.24 0.81 -0.51 4.01 4.54 1xxhH1 VAL 49 H -0.02 0.51 -0.19 -0.55 8.24 7.99 1xxhH1 VAL 49 HA -0.04 0.09 0.59 -0.75 4.13 4.03 1xxhH1 VAL 49 HB -0.05 0.02 -0.05 -0.04 2.12 2.00 1xxhH1 VAL 49 HG13 -0.08 0.00 -0.06 -0.04 0.97 0.80 1xxhH1 VAL 49 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.86 1xxhH1 GLY 50 H -0.07 0.20 0.14 -0.55 8.43 8.16 1xxhH1 GLY 50 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 1xxhH1 GLY 50 HA3 -0.08 0.09 0.39 -0.51 4.01 3.90 1xxhH1 LYS 51 H -0.05 0.62 -0.13 -0.55 8.42 8.31 1xxhH1 LYS 51 HA -0.17 0.14 0.38 -0.75 4.32 3.91 1xxhH1 LYS 51 HB2 0.01 -0.14 0.12 -0.04 1.87 1.82 1xxhH1 LYS 51 HB3 0.07 0.09 0.01 -0.04 1.79 1.92 1xxhH1 LYS 51 HG2 0.01 0.11 -0.18 -0.04 1.46 1.36 1xxhH1 LYS 51 HG3 -0.02 0.00 -0.13 -0.04 1.46 1.27 1xxhH1 LYS 51 HD2 0.07 0.07 0.00 -0.04 1.69 1.79 1xxhH1 LYS 51 HD3 0.01 0.20 -0.34 -0.04 1.68 1.51 1xxhH1 LYS 51 HE2 0.02 0.01 -0.13 -0.04 2.99 2.84 1xxhH1 LYS 51 HE3 0.04 -0.10 -0.03 -0.04 2.99 2.86 1xxhH1 THR 52 H -0.02 0.11 0.02 -0.55 8.28 7.84 1xxhH1 THR 52 HA 0.02 0.18 0.40 -0.75 4.39 4.24 1xxhH1 THR 52 HB 0.03 0.09 -0.03 -0.04 4.32 4.36 1xxhH1 THR 52 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 1xxhH1 SER 53 H -0.05 -0.03 -0.26 -0.55 8.46 7.58 1xxhH1 SER 53 HA -0.03 0.12 0.34 -0.75 4.49 4.17 1xxhH1 SER 53 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1xxhH1 SER 53 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.88 1xxhH1 ILE 54 H -0.18 0.62 -0.30 -0.55 8.25 7.84 1xxhH1 ILE 54 HA -0.05 0.06 0.51 -0.75 4.18 3.94 1xxhH1 ILE 54 HB -0.53 0.12 0.06 -0.04 1.89 1.50 1xxhH1 ILE 54 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.22 1xxhH1 ILE 54 HG13 -0.18 0.12 0.12 -0.04 1.21 1.23 1xxhH1 ILE 54 HG23 -0.39 -0.01 -0.04 -0.04 0.93 0.45 1xxhH1 ILE 54 HD13 -0.26 -0.03 -0.05 -0.04 0.88 0.50 1xxhH1 ALA 55 H -0.15 0.27 -0.48 -0.55 8.40 7.49 1xxhH1 ALA 55 HA 0.00 0.09 0.50 -0.75 4.34 4.17 1xxhH1 ALA 55 HB3 0.08 0.05 0.10 -0.04 1.41 1.61 1xxhH1 ARG 56 H -0.03 0.33 -0.30 -0.55 8.46 7.91 1xxhH1 ARG 56 HA -0.02 0.07 0.47 -0.75 4.34 4.11 1xxhH1 ARG 56 HB2 -0.03 0.15 0.09 -0.04 1.90 2.07 1xxhH1 ARG 56 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.64 1xxhH1 ARG 56 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 1xxhH1 ARG 56 HG3 -0.00 0.07 -0.04 -0.04 1.67 1.65 1xxhH1 ARG 56 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1xxhH1 ARG 56 HD3 -0.02 0.10 -0.03 -0.04 3.22 3.23 1xxhH1 LEU 57 H -0.01 0.29 -0.18 -0.55 8.37 7.92 1xxhH1 LEU 57 HA -0.14 0.09 0.26 -0.75 4.35 3.81 1xxhH1 LEU 57 HB2 0.29 0.08 -0.07 -0.04 1.64 1.90 1xxhH1 LEU 57 HB3 -0.24 -0.04 -0.04 -0.04 1.64 1.27 1xxhH1 LEU 57 HG 0.02 0.20 0.05 -0.04 1.64 1.87 1xxhH1 LEU 57 HD13 0.14 -0.04 -0.31 -0.04 0.93 0.68 1xxhH1 LEU 57 HD23 -0.05 0.08 -0.23 -0.04 0.89 0.65 1xxhH1 LEU 58 H -0.01 0.11 -1.06 -0.55 8.37 6.86 1xxhH1 LEU 58 HA -0.07 0.19 0.68 -0.75 4.35 4.40 1xxhH1 LEU 58 HB2 0.09 0.10 0.03 -0.04 1.64 1.81 1xxhH1 LEU 58 HB3 0.03 0.14 0.06 -0.04 1.64 1.82 1xxhH1 LEU 58 HG -0.07 -0.05 -0.32 -0.04 1.64 1.16 1xxhH1 LEU 58 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 1xxhH1 LEU 58 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.64 1xxhH1 ALA 59 H -0.03 0.41 -0.02 -0.55 8.40 8.21 1xxhH1 ALA 59 HA -0.01 0.06 0.52 -0.75 4.34 4.15 1xxhH1 ALA 59 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1xxhH1 LYS 60 H -0.12 0.24 -0.60 -0.55 8.42 7.39 1xxhH1 LYS 60 HA -0.18 0.04 0.49 -0.75 4.32 3.92 1xxhH1 LYS 60 HB2 -0.13 0.31 -0.01 -0.04 1.87 2.00 1xxhH1 LYS 60 HB3 -0.18 0.08 -0.10 -0.04 1.79 1.55 1xxhH1 LYS 60 HG2 -0.14 -0.11 0.00 -0.04 1.46 1.18 1xxhH1 LYS 60 HG3 -0.15 -0.03 0.04 -0.04 1.46 1.28 1xxhH1 LYS 60 HD2 -0.10 -0.01 -0.14 -0.04 1.69 1.40 1xxhH1 LYS 60 HD3 -0.12 0.12 -0.04 -0.04 1.68 1.60 1xxhH1 LYS 60 HE2 -0.09 -0.12 -0.08 -0.04 2.99 2.66 1xxhH1 LYS 60 HE3 -0.09 0.25 0.06 -0.04 2.99 3.16 1xxhH1 GLY 61 H -0.13 0.29 -0.59 -0.55 8.43 7.46 1xxhH1 GLY 61 HA2 -0.10 0.03 0.80 -0.51 4.01 4.22 1xxhH1 GLY 61 HA3 -0.15 0.34 0.32 -0.51 4.01 4.01 1xxhH1 LEU 62 H -0.02 -0.02 -0.23 -0.55 8.37 7.54 1xxhH1 LEU 62 HA 0.16 0.19 0.67 -0.75 4.35 4.62 1xxhH1 LEU 62 HB2 0.08 -0.10 0.18 -0.04 1.64 1.77 1xxhH1 LEU 62 HB3 0.38 -0.02 -0.04 -0.04 1.64 1.92 1xxhH1 LEU 62 HG -0.07 0.26 -0.09 -0.04 1.64 1.70 1xxhH1 LEU 62 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1xxhH1 LEU 62 HD23 -0.39 0.02 -0.08 -0.04 0.89 0.39 1xxhH1 ASN 63 H 0.04 0.30 -0.02 -0.55 8.53 8.31 1xxhH1 ASN 63 HA 0.09 0.04 0.68 -0.75 4.76 4.82 1xxhH1 ASN 63 HB2 -0.12 0.13 0.04 -0.04 2.88 2.90 1xxhH1 ASN 63 HB3 0.14 -0.13 0.17 -0.04 2.79 2.94 1xxhH1 ASN 63 HD21 0.22 0.03 0.03 -0.04 7.03 7.27 1xxhH1 ASN 63 HD22 -0.03 0.05 0.06 -0.04 7.74 7.79 1xxhH1 CYS 64 H -0.03 0.05 -0.56 -0.55 8.50 7.41 1xxhH1 CYS 64 HA -0.06 -0.14 0.31 -0.75 4.58 3.93 1xxhH1 CYS 64 HB2 -0.08 0.45 0.17 -0.04 2.97 3.48 1xxhH1 CYS 64 HB3 -0.03 0.20 -0.09 -0.04 2.97 3.01 1xxhH1 GLU 65 H -0.02 -0.02 0.21 -0.55 8.60 8.22 1xxhH1 GLU 65 HA -0.00 0.24 0.55 -0.75 4.29 4.33 1xxhH1 GLU 65 HB2 -0.01 -0.15 0.17 -0.04 2.09 2.07 1xxhH1 GLU 65 HB3 -0.00 0.07 0.08 -0.04 1.99 2.09 1xxhH1 GLU 65 HG2 0.01 0.13 0.07 -0.04 2.34 2.51 1xxhH1 GLU 65 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1xxhH1 THR 66 H -0.02 -0.03 -0.12 -0.55 8.28 7.56 1xxhH1 THR 66 HA -0.01 0.05 0.41 -0.75 4.39 4.09 1xxhH1 THR 66 HB -0.02 0.10 -0.00 -0.04 4.32 4.36 1xxhH1 THR 66 HG23 -0.01 0.02 0.08 -0.04 1.22 1.26 1xxhH1 GLY 67 H -0.00 0.11 -1.07 -0.55 8.43 6.93 1xxhH1 GLY 67 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 1xxhH1 GLY 67 HA3 0.01 0.15 0.66 -0.51 4.01 4.32 1xxhH1 ILE 68 H 0.05 0.08 0.08 -0.55 8.25 7.91 1xxhH1 ILE 68 HA 0.07 0.33 0.59 -0.75 4.18 4.42 1xxhH1 ILE 68 HB 0.09 -0.04 0.21 -0.04 1.89 2.10 1xxhH1 ILE 68 HG12 0.32 0.16 0.15 -0.04 1.49 2.08 1xxhH1 ILE 68 HG13 0.12 -0.11 0.12 -0.04 1.21 1.30 1xxhH1 ILE 68 HG23 0.09 0.00 -0.04 -0.04 0.93 0.94 1xxhH1 ILE 68 HD13 0.29 -0.02 0.03 -0.04 0.88 1.14 1xxhH1 THR 69 H -0.02 0.30 0.38 -0.55 8.28 8.40 1xxhH1 THR 69 HA -0.01 0.29 0.95 -0.75 4.39 4.87 1xxhH1 THR 69 HB -0.07 -0.14 -0.45 -0.04 4.32 3.62 1xxhH1 THR 69 HG23 -0.02 -0.05 0.02 -0.04 1.22 1.13 1xxhH1 ALA 70 H -0.02 0.13 0.14 -0.55 8.40 8.10 1xxhH1 ALA 70 HA -0.11 0.18 0.70 -0.75 4.34 4.35 1xxhH1 ALA 70 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 1xxhH1 THR 71 H -0.06 0.00 -0.04 -0.55 8.28 7.63 1xxhH1 THR 71 HA -0.09 0.12 0.83 -0.75 4.39 4.50 1xxhH1 THR 71 HB -0.03 0.01 0.19 -0.04 4.32 4.45 1xxhH1 THR 71 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1xxhH1 PRO 72 HA -0.08 0.05 0.50 -0.51 4.44 4.39 1xxhH1 PRO 72 HB2 -0.13 0.01 -0.13 -0.04 2.28 1.99 1xxhH1 PRO 72 HB3 -0.13 0.23 -0.01 -0.04 2.02 2.07 1xxhH1 PRO 72 HG2 -0.29 0.09 -0.21 -0.04 2.03 1.58 1xxhH1 PRO 72 HG3 -0.21 0.09 -0.28 -0.04 2.03 1.59 1xxhH1 PRO 72 HD2 -0.21 0.01 0.10 -0.04 3.68 3.54 1xxhH1 PRO 72 HD3 -0.29 0.24 -0.75 -0.04 3.65 2.81 1xxhH1 CYS 73 H -0.06 0.08 0.19 -0.55 8.50 8.16 1xxhH1 CYS 73 HA -0.04 0.20 0.87 -0.75 4.58 4.86 1xxhH1 CYS 73 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1xxhH1 CYS 73 HB3 -0.03 0.14 0.11 -0.04 2.97 3.14 1xxhH1 GLY 74 H -0.04 0.20 0.11 -0.55 8.43 8.16 1xxhH1 GLY 74 HA2 -0.06 0.14 0.27 -0.51 4.01 3.85 1xxhH1 GLY 74 HA3 -0.04 0.06 0.30 -0.51 4.01 3.81 1xxhH1 VAL 75 H -0.04 -0.08 -0.59 -0.55 8.24 6.98 1xxhH1 VAL 75 HA -0.03 0.33 1.07 -0.75 4.13 4.75 1xxhH1 VAL 75 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 1xxhH1 VAL 75 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1xxhH1 VAL 75 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 1xxhH1 CYS 76 H -0.03 0.06 0.07 -0.55 8.50 8.05 1xxhH1 CYS 76 HA -0.01 0.10 0.42 -0.75 4.58 4.32 1xxhH1 CYS 76 HB2 -0.01 0.09 0.18 -0.04 2.97 3.18 1xxhH1 CYS 76 HB3 -0.03 0.04 0.22 -0.04 2.97 3.17 1xxhH1 ASP 77 H 0.00 0.16 0.21 -0.55 8.40 8.23 1xxhH1 ASP 77 HA 0.01 0.14 0.41 -0.75 4.63 4.43 1xxhH1 ASP 77 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1xxhH1 ASP 77 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 1xxhH1 ASN 78 H -0.00 0.03 -0.25 -0.55 8.53 7.77 1xxhH1 ASN 78 HA 0.02 0.09 0.45 -0.75 4.76 4.57 1xxhH1 ASN 78 HB2 -0.08 -0.12 -0.04 -0.04 2.88 2.60 1xxhH1 ASN 78 HB3 -0.29 0.04 -0.16 -0.04 2.79 2.34 1xxhH1 ASN 78 HD21 0.08 0.08 -0.06 -0.04 7.03 7.09 1xxhH1 ASN 78 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1xxhH1 CYS 79 H -0.08 0.23 -0.20 -0.55 8.50 7.90 1xxhH1 CYS 79 HA -0.17 0.10 0.58 -0.75 4.58 4.35 1xxhH1 CYS 79 HB2 -0.07 0.01 0.07 -0.04 2.97 2.94 1xxhH1 CYS 79 HB3 -0.08 0.04 -0.11 -0.04 2.97 2.78 1xxhH1 ARG 80 H -0.05 0.35 -0.19 -0.55 8.46 8.02 1xxhH1 ARG 80 HA -0.05 0.12 0.43 -0.75 4.34 4.09 1xxhH1 ARG 80 HB2 -0.02 -0.00 0.07 -0.04 1.90 1.91 1xxhH1 ARG 80 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1xxhH1 ARG 80 HG2 -0.03 0.01 0.05 -0.04 1.67 1.65 1xxhH1 ARG 80 HG3 -0.04 0.05 -0.07 -0.04 1.67 1.57 1xxhH1 ARG 80 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 1xxhH1 ARG 80 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.09 1xxhH1 GLU 81 H -0.01 0.37 -0.14 -0.55 8.60 8.28 1xxhH1 GLU 81 HA 0.03 0.05 0.45 -0.75 4.29 4.07 1xxhH1 GLU 81 HB2 0.24 -0.07 0.08 -0.04 2.09 2.31 1xxhH1 GLU 81 HB3 0.18 0.37 0.26 -0.04 1.99 2.77 1xxhH1 GLU 81 HG2 0.06 -0.05 0.06 -0.04 2.34 2.37 1xxhH1 GLU 81 HG3 0.07 0.34 0.21 -0.04 2.34 2.93 1xxhH1 ILE 82 H -0.13 0.21 -0.60 -0.55 8.25 7.19 1xxhH1 ILE 82 HA -0.06 0.05 0.38 -0.75 4.18 3.79 1xxhH1 ILE 82 HB -0.20 0.12 0.09 -0.04 1.89 1.86 1xxhH1 ILE 82 HG12 -0.58 -0.13 -0.05 -0.04 1.49 0.69 1xxhH1 ILE 82 HG13 -0.78 0.18 0.07 -0.04 1.21 0.65 1xxhH1 ILE 82 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.55 1xxhH1 ILE 82 HD13 -0.44 -0.06 -0.13 -0.04 0.88 0.21 1xxhH1 GLU 83 H -0.07 0.42 -0.19 -0.55 8.60 8.22 1xxhH1 GLU 83 HA -0.04 0.04 0.43 -0.75 4.29 3.96 1xxhH1 GLU 83 HB2 -0.06 0.08 0.13 -0.04 2.09 2.19 1xxhH1 GLU 83 HB3 -0.05 0.09 0.08 -0.04 1.99 2.07 1xxhH1 GLU 83 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.27 1xxhH1 GLU 83 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 1xxhH1 GLN 84 H -0.02 0.15 -0.81 -0.55 8.47 7.25 1xxhH1 GLN 84 HA -0.01 0.18 0.81 -0.75 4.36 4.58 1xxhH1 GLN 84 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 1xxhH1 GLN 84 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 1xxhH1 GLN 84 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.09 1xxhH1 GLN 84 HG3 -0.02 0.84 0.14 -0.04 2.39 3.31 1xxhH1 GLN 84 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1xxhH1 GLN 84 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 1xxhH1 GLY 85 H -0.00 0.34 -0.47 -0.55 8.43 7.76 1xxhH1 GLY 85 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1xxhH1 GLY 85 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 1xxhH1 ARG 86 H 0.03 0.11 -0.93 -0.55 8.46 7.12 1xxhH1 ARG 86 HA 0.04 0.14 0.97 -0.75 4.34 4.74 1xxhH1 ARG 86 HB2 0.03 -0.00 0.15 -0.04 1.90 2.04 1xxhH1 ARG 86 HB3 0.03 -0.08 0.01 -0.04 1.80 1.72 1xxhH1 ARG 86 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1xxhH1 ARG 86 HG3 0.01 0.15 -0.02 -0.04 1.67 1.77 1xxhH1 ARG 86 HD2 0.01 0.00 0.02 -0.04 3.22 3.20 1xxhH1 ARG 86 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1xxhH1 PHE 87 H 0.11 0.42 0.15 -0.55 8.34 8.46 1xxhH1 PHE 87 HA -0.02 0.12 0.72 -0.75 4.62 4.68 1xxhH1 PHE 87 HB2 -0.02 0.16 -0.43 -0.04 3.15 2.82 1xxhH1 PHE 87 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.93 1xxhH1 PHE 87 HD2 -0.02 0.06 0.02 -0.04 7.28 7.29 1xxhH1 PHE 87 HE2 -0.01 0.06 0.04 -0.04 7.38 7.43 1xxhH1 PHE 87 HZ -0.01 0.03 0.03 -0.04 7.32 7.34 1xxhH1 VAL 88 H -0.84 0.14 0.11 -0.55 8.24 7.10 1xxhH1 VAL 88 HA -0.24 0.13 0.35 -0.75 4.13 3.61 1xxhH1 VAL 88 HB -0.69 -0.19 0.17 -0.04 2.12 1.37 1xxhH1 VAL 88 HG13 -0.20 0.03 -0.06 -0.04 0.97 0.70 1xxhH1 VAL 88 HG23 -0.31 0.03 0.06 -0.04 0.95 0.69 1xxhH1 ASP 89 H -0.77 -0.02 -0.04 -0.55 8.40 7.02 1xxhH1 ASP 89 HA -0.15 0.22 0.70 -0.75 4.63 4.65 1xxhH1 ASP 89 HB2 0.16 0.01 0.11 -0.04 2.71 2.96 1xxhH1 ASP 89 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 1xxhH1 LEU 90 H 0.18 -0.05 -0.40 -0.55 8.37 7.56 1xxhH1 LEU 90 HA 0.04 0.26 0.61 -0.75 4.35 4.51 1xxhH1 LEU 90 HB2 0.25 -0.08 0.02 -0.04 1.64 1.79 1xxhH1 LEU 90 HB3 0.21 -0.01 0.13 -0.04 1.64 1.92 1xxhH1 LEU 90 HG 0.05 0.01 -0.13 -0.04 1.64 1.53 1xxhH1 LEU 90 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 1xxhH1 LEU 90 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.82 1xxhH1 ILE 91 H -0.22 0.65 0.23 -0.55 8.25 8.36 1xxhH1 ILE 91 HA -0.07 0.08 0.60 -0.75 4.18 4.04 1xxhH1 ILE 91 HB -0.55 0.01 0.18 -0.04 1.89 1.50 1xxhH1 ILE 91 HG12 -0.14 -0.00 -0.06 -0.04 1.49 1.25 1xxhH1 ILE 91 HG13 -0.29 0.14 -0.11 -0.04 1.21 0.91 1xxhH1 ILE 91 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.66 1xxhH1 ILE 91 HD13 -0.31 -0.01 0.00 -0.04 0.88 0.52 1xxhH1 GLU 92 H 0.01 0.24 0.18 -0.55 8.60 8.48 1xxhH1 GLU 92 HA 0.06 0.25 0.87 -0.75 4.29 4.72 1xxhH1 GLU 92 HB2 0.03 0.01 0.19 -0.04 2.09 2.28 1xxhH1 GLU 92 HB3 0.05 -0.07 -0.01 -0.04 1.99 1.91 1xxhH1 GLU 92 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.24 1xxhH1 GLU 92 HG3 0.03 0.08 -0.21 -0.04 2.34 2.20 1xxhH1 ILE 93 H 0.10 0.66 0.23 -0.55 8.25 8.69 1xxhH1 ILE 93 HA 0.07 0.14 0.93 -0.75 4.18 4.57 1xxhH1 ILE 93 HB 0.14 0.01 0.01 -0.04 1.89 2.01 1xxhH1 ILE 93 HG12 0.10 0.00 -0.24 -0.04 1.49 1.31 1xxhH1 ILE 93 HG13 0.13 0.06 -0.47 -0.04 1.21 0.89 1xxhH1 ILE 93 HG23 0.09 -0.04 -0.29 -0.04 0.93 0.65 1xxhH1 ILE 93 HD13 0.23 0.00 -0.12 -0.04 0.88 0.95 1xxhH1 ASP 94 H 0.05 0.24 0.09 -0.55 8.40 8.24 1xxhH1 ASP 94 HA 0.06 0.11 0.86 -0.75 4.63 4.91 1xxhH1 ASP 94 HB2 0.04 0.10 0.05 -0.04 2.71 2.87 1xxhH1 ASP 94 HB3 0.04 -0.02 0.24 -0.04 2.70 2.92 1xxhH1 ALA 95 H 0.07 0.40 0.11 -0.55 8.40 8.43 1xxhH1 ALA 95 HA 0.05 0.04 0.28 -0.75 4.34 3.96 1xxhH1 ALA 95 HB3 0.07 0.12 -0.03 -0.04 1.41 1.52 1xxhH1 ALA 96 H 0.04 -0.05 -0.72 -0.55 8.40 7.12 1xxhH1 ALA 96 HA -0.00 0.30 0.92 -0.75 4.34 4.80 1xxhH1 ALA 96 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.37 1xxhH1 SER 97 H 0.03 0.34 -0.00 -0.55 8.46 8.28 1xxhH1 SER 97 HA 0.02 0.09 0.62 -0.75 4.49 4.46 1xxhH1 SER 97 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 1xxhH1 SER 97 HB3 0.03 0.07 0.13 -0.04 3.93 4.11 1xxhH1 ARG 98 H 0.01 0.17 0.22 -0.55 8.46 8.31 1xxhH1 ARG 98 HA 0.01 0.17 0.52 -0.75 4.34 4.28 1xxhH1 ARG 98 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 1xxhH1 ARG 98 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1xxhH1 ARG 98 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 1xxhH1 ARG 98 HG3 0.01 0.05 0.10 -0.04 1.67 1.78 1xxhH1 ARG 98 HD2 0.01 -0.01 0.07 -0.04 3.22 3.24 1xxhH1 ARG 98 HD3 0.01 -0.00 0.04 -0.04 3.22 3.22 1xxhH1 THR 99 H 0.01 0.08 -0.02 -0.55 8.28 7.81 1xxhH1 THR 99 HA 0.01 0.22 0.74 -0.75 4.39 4.61 1xxhH1 THR 99 HB 0.01 0.05 0.18 -0.04 4.32 4.52 1xxhH1 THR 99 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1xxhH1 LYS 100 H 0.02 0.24 -0.57 -0.55 8.42 7.56 1xxhH1 LYS 100 HA 0.02 0.23 0.89 -0.75 4.32 4.71 1xxhH1 LYS 100 HB2 0.03 0.05 0.02 -0.04 1.87 1.93 1xxhH1 LYS 100 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 1xxhH1 LYS 100 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 1xxhH1 LYS 100 HG3 0.02 -0.08 -0.22 -0.04 1.46 1.14 1xxhH1 LYS 100 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1xxhH1 LYS 100 HD3 0.03 -0.05 0.08 -0.04 1.68 1.70 1xxhH1 LYS 100 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1xxhH1 LYS 100 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1xxhH1 VAL 101 H 0.03 0.20 -0.15 -0.55 8.24 7.77 1xxhH1 VAL 101 HA 0.04 0.07 0.29 -0.75 4.13 3.78 1xxhH1 VAL 101 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 1xxhH1 VAL 101 HG13 0.03 0.03 0.11 -0.04 0.97 1.10 1xxhH1 VAL 101 HG23 0.02 0.00 0.05 -0.04 0.95 0.99 1xxhH1 GLU 102 H 0.03 0.13 -0.25 -0.55 8.60 7.96 1xxhH1 GLU 102 HA 0.03 0.11 0.53 -0.75 4.29 4.20 1xxhH1 GLU 102 HB2 0.02 0.03 0.06 -0.04 2.09 2.15 1xxhH1 GLU 102 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1xxhH1 GLU 102 HG2 0.02 0.00 -0.28 -0.04 2.34 2.04 1xxhH1 GLU 102 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1xxhH1 ASP 103 H 0.03 0.20 -0.04 -0.55 8.40 8.05 1xxhH1 ASP 103 HA 0.04 0.05 0.38 -0.75 4.63 4.34 1xxhH1 ASP 103 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1xxhH1 ASP 103 HB3 0.04 0.06 0.04 -0.04 2.70 2.79 1xxhH1 THR 104 H 0.05 0.25 -0.53 -0.55 8.28 7.50 1xxhH1 THR 104 HA 0.09 0.12 0.45 -0.75 4.39 4.30 1xxhH1 THR 104 HB 0.06 0.11 -0.02 -0.04 4.32 4.43 1xxhH1 THR 104 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 1xxhH1 ARG 105 H 0.05 0.31 -0.13 -0.55 8.46 8.14 1xxhH1 ARG 105 HA 0.05 0.02 0.44 -0.75 4.34 4.10 1xxhH1 ARG 105 HB2 0.05 -0.07 0.12 -0.04 1.90 1.96 1xxhH1 ARG 105 HB3 0.04 0.24 0.30 -0.04 1.80 2.33 1xxhH1 ARG 105 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1xxhH1 ARG 105 HG3 0.03 0.03 -0.42 -0.04 1.67 1.27 1xxhH1 ARG 105 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.12 1xxhH1 ARG 105 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.13 1xxhH1 ASP 106 H 0.05 0.36 -0.03 -0.55 8.40 8.23 1xxhH1 ASP 106 HA 0.04 0.09 0.42 -0.75 4.63 4.43 1xxhH1 ASP 106 HB2 0.04 0.03 0.03 -0.04 2.71 2.77 1xxhH1 ASP 106 HB3 0.04 0.04 -0.01 -0.04 2.70 2.72 1xxhH1 LEU 107 H 0.08 0.33 -0.29 -0.55 8.37 7.94 1xxhH1 LEU 107 HA 0.11 0.09 0.36 -0.75 4.35 4.16 1xxhH1 LEU 107 HB2 0.15 0.06 0.12 -0.04 1.64 1.92 1xxhH1 LEU 107 HB3 0.26 0.00 -0.06 -0.04 1.64 1.81 1xxhH1 LEU 107 HG 0.07 -0.04 0.08 -0.04 1.64 1.71 1xxhH1 LEU 107 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 1xxhH1 LEU 107 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 1xxhH1 LEU 108 H 0.09 0.38 -0.31 -0.55 8.37 7.98 1xxhH1 LEU 108 HA 0.00 0.13 0.52 -0.75 4.35 4.25 1xxhH1 LEU 108 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1xxhH1 LEU 108 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1xxhH1 LEU 108 HG 0.11 0.03 0.01 -0.04 1.64 1.75 1xxhH1 LEU 108 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 1xxhH1 LEU 108 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1xxhH1 ASP 109 H 0.05 0.19 -0.43 -0.55 8.40 7.67 1xxhH1 ASP 109 HA 0.04 0.17 0.78 -0.75 4.63 4.87 1xxhH1 ASP 109 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 1xxhH1 ASP 109 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 1xxhH1 ASN 110 H 0.07 0.24 -0.28 -0.55 8.53 8.02 1xxhH1 ASN 110 HA 0.08 0.17 0.81 -0.75 4.76 5.07 1xxhH1 ASN 110 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 1xxhH1 ASN 110 HB3 0.06 -0.08 0.13 -0.04 2.79 2.86 1xxhH1 ASN 110 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.86 1xxhH1 ASN 110 HD22 0.05 0.08 -0.06 -0.04 7.74 7.78 1xxhH1 VAL 111 H 0.04 0.17 -0.46 -0.55 8.24 7.43 1xxhH1 VAL 111 HA 0.08 0.06 0.35 -0.75 4.13 3.87 1xxhH1 VAL 111 HB -0.24 -0.02 0.06 -0.04 2.12 1.88 1xxhH1 VAL 111 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.50 1xxhH1 VAL 111 HG23 -0.10 0.03 -0.04 -0.04 0.95 0.79 1xxhH1 GLN 112 H 0.05 0.13 0.23 -0.55 8.47 8.33 1xxhH1 GLN 112 HA 0.09 0.04 0.48 -0.75 4.36 4.21 1xxhH1 GLN 112 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 1xxhH1 GLN 112 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.96 1xxhH1 GLN 112 HG2 0.04 -0.01 0.02 -0.04 2.40 2.40 1xxhH1 GLN 112 HG3 0.03 0.15 0.10 -0.04 2.39 2.63 1xxhH1 GLN 112 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1xxhH1 GLN 112 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1xxhH1 TYR 113 H 0.35 0.18 0.15 -0.55 8.29 8.42 1xxhH1 TYR 113 HA -0.19 0.07 0.43 -0.75 4.56 4.11 1xxhH1 TYR 113 HB2 0.04 -0.02 0.20 -0.04 3.06 3.23 1xxhH1 TYR 113 HB3 0.23 -0.04 0.22 -0.04 2.98 3.35 1xxhH1 TYR 113 HD2 0.16 -0.07 0.12 -0.04 7.15 7.31 1xxhH1 TYR 113 HE2 0.04 0.01 0.04 -0.04 6.85 6.90 1xxhH1 ALA 114 H -0.27 0.56 -0.50 -0.55 8.40 7.64 1xxhH1 ALA 114 HA -0.25 0.09 0.36 -0.75 4.34 3.78 1xxhH1 ALA 114 HB3 -0.06 0.04 -0.07 -0.04 1.41 1.29 1xxhH1 PRO 115 HA -0.07 -0.09 0.34 -0.51 4.44 4.11 1xxhH1 PRO 115 HB2 -0.04 0.33 -0.14 -0.04 2.28 2.39 1xxhH1 PRO 115 HB3 -0.00 -0.12 -0.36 -0.04 2.02 1.50 1xxhH1 PRO 115 HG2 0.02 0.40 -0.16 -0.04 2.03 2.25 1xxhH1 PRO 115 HG3 0.02 -0.08 -0.17 -0.04 2.03 1.75 1xxhH1 PRO 115 HD2 -0.10 0.16 0.09 -0.04 3.68 3.79 1xxhH1 PRO 115 HD3 -0.36 0.02 0.04 -0.04 3.65 3.31 1xxhH1 ALA 116 H -0.10 0.02 0.12 -0.55 8.40 7.89 1xxhH1 ALA 116 HA -0.07 0.16 0.45 -0.75 4.34 4.13 1xxhH1 ALA 116 HB3 -0.11 -0.04 0.07 -0.04 1.41 1.30 1xxhH1 ARG 117 H -0.16 -0.13 -0.07 -0.55 8.46 7.55 1xxhH1 ARG 117 HA -0.05 0.28 0.95 -0.75 4.34 4.77 1xxhH1 ARG 117 HB2 -0.17 0.01 -0.03 -0.04 1.90 1.67 1xxhH1 ARG 117 HB3 -0.35 -0.23 0.17 -0.04 1.80 1.34 1xxhH1 ARG 117 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 1xxhH1 ARG 117 HG3 0.11 0.04 -0.26 -0.04 1.67 1.52 1xxhH1 ARG 117 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 1xxhH1 ARG 117 HD3 -0.01 0.13 0.06 -0.04 3.22 3.37 1xxhH1 GLY 118 H -0.01 -0.14 0.09 -0.55 8.43 7.82 1xxhH1 GLY 118 HA2 0.18 0.13 0.41 -0.51 4.01 4.22 1xxhH1 GLY 118 HA3 0.34 -0.03 0.34 -0.51 4.01 4.16 1xxhH1 ARG 119 H 0.03 0.08 0.18 -0.55 8.46 8.20 1xxhH1 ARG 119 HA -0.13 0.14 0.46 -0.75 4.34 4.07 1xxhH1 ARG 119 HB2 -0.39 0.04 0.07 -0.04 1.90 1.57 1xxhH1 ARG 119 HB3 -0.44 0.01 0.04 -0.04 1.80 1.38 1xxhH1 ARG 119 HG2 -0.07 -0.00 0.03 -0.04 1.67 1.58 1xxhH1 ARG 119 HG3 -0.04 0.03 0.11 -0.04 1.67 1.73 1xxhH1 ARG 119 HD2 -0.09 0.06 0.03 -0.04 3.22 3.18 1xxhH1 ARG 119 HD3 -0.12 -0.03 0.02 -0.04 3.22 3.05 1xxhH1 PHE 120 H 0.12 -0.05 -0.07 -0.55 8.34 7.79 1xxhH1 PHE 120 HA 0.09 0.35 0.85 -0.75 4.62 5.16 1xxhH1 PHE 120 HB2 0.06 -0.18 -0.05 -0.04 3.15 2.94 1xxhH1 PHE 120 HB3 0.07 0.08 -0.05 -0.04 3.06 3.12 1xxhH1 PHE 120 HD2 0.06 0.03 -0.12 -0.04 7.28 7.21 1xxhH1 PHE 120 HE2 0.04 0.10 0.00 -0.04 7.38 7.49 1xxhH1 PHE 120 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 1xxhH1 LYS 121 H 0.25 0.56 0.03 -0.55 8.42 8.70 1xxhH1 LYS 121 HA 0.08 0.03 0.81 -0.75 4.32 4.48 1xxhH1 LYS 121 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 1xxhH1 LYS 121 HB3 0.17 -0.03 0.14 -0.04 1.79 2.03 1xxhH1 LYS 121 HG2 0.00 0.03 0.01 -0.04 1.46 1.45 1xxhH1 LYS 121 HG3 -0.07 0.00 0.11 -0.04 1.46 1.46 1xxhH1 LYS 121 HD2 -0.04 -0.09 -0.09 -0.04 1.69 1.42 1xxhH1 LYS 121 HD3 0.03 0.14 0.02 -0.04 1.68 1.82 1xxhH1 LYS 121 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.97 1xxhH1 LYS 121 HE3 -0.10 -0.01 0.05 -0.04 2.99 2.89 1xxhH1 VAL 122 H 0.12 0.09 -0.15 -0.55 8.24 7.75 1xxhH1 VAL 122 HA 0.09 0.32 0.54 -0.75 4.13 4.33 1xxhH1 VAL 122 HB 0.08 -0.07 0.01 -0.04 2.12 2.09 1xxhH1 VAL 122 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 1xxhH1 VAL 122 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.91 1xxhH1 TYR 123 H 0.19 0.41 0.29 -0.55 8.29 8.63 1xxhH1 TYR 123 HA 0.08 0.30 1.01 -0.75 4.56 5.20 1xxhH1 TYR 123 HB2 0.06 -0.00 0.24 -0.04 3.06 3.31 1xxhH1 TYR 123 HB3 0.29 -0.09 0.06 -0.04 2.98 3.19 1xxhH1 TYR 123 HD2 -0.06 0.05 -0.06 -0.04 7.15 7.04 1xxhH1 TYR 123 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 1xxhH1 LEU 124 H 0.10 0.31 -0.06 -0.55 8.37 8.18 1xxhH1 LEU 124 HA 0.18 0.18 0.69 -0.75 4.35 4.65 1xxhH1 LEU 124 HB2 0.10 0.03 -0.03 -0.04 1.64 1.70 1xxhH1 LEU 124 HB3 0.08 0.00 0.06 -0.04 1.64 1.74 1xxhH1 LEU 124 HG 0.09 -0.11 -0.27 -0.04 1.64 1.31 1xxhH1 LEU 124 HD13 0.13 0.03 -0.07 -0.04 0.93 0.97 1xxhH1 LEU 124 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1xxhH1 ILE 125 H 0.18 0.34 0.13 -0.55 8.25 8.35 1xxhH1 ILE 125 HA 0.12 0.37 1.09 -0.75 4.18 5.02 1xxhH1 ILE 125 HB 0.12 -0.10 0.05 -0.04 1.89 1.92 1xxhH1 ILE 125 HG12 0.19 0.00 -0.20 -0.04 1.49 1.45 1xxhH1 ILE 125 HG13 0.26 0.11 -0.32 -0.04 1.21 1.23 1xxhH1 ILE 125 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1xxhH1 ILE 125 HD13 0.11 0.00 -0.07 -0.04 0.88 0.89 1xxhH1 ASP 126 H 0.09 0.50 0.31 -0.55 8.40 8.75 1xxhH1 ASP 126 HA 0.10 0.12 0.89 -0.75 4.63 4.99 1xxhH1 ASP 126 HB2 0.07 0.08 -0.03 -0.04 2.71 2.79 1xxhH1 ASP 126 HB3 0.07 -0.08 0.13 -0.04 2.70 2.78 1xxhH1 GLU 127 H 0.12 0.25 -0.01 -0.55 8.60 8.41 1xxhH1 GLU 127 HA 0.23 -0.02 0.51 -0.75 4.29 4.26 1xxhH1 GLU 127 HB2 0.12 0.15 -0.13 -0.04 2.09 2.18 1xxhH1 GLU 127 HB3 0.22 -0.00 0.08 -0.04 1.99 2.25 1xxhH1 GLU 127 HG2 0.20 -0.24 0.04 -0.04 2.34 2.31 1xxhH1 GLU 127 HG3 0.12 0.01 -0.17 -0.04 2.34 2.26 1xxhH1 VAL 128 H 0.16 0.32 0.14 -0.55 8.24 8.31 1xxhH1 VAL 128 HA 0.11 0.16 0.49 -0.75 4.13 4.14 1xxhH1 VAL 128 HB 0.05 0.06 0.06 -0.04 2.12 2.26 1xxhH1 VAL 128 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1xxhH1 VAL 128 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 1xxhH1 HIS 129 H 0.48 -0.01 -0.26 -0.55 8.41 8.08 1xxhH1 HIS 129 HA 0.15 0.21 0.45 -0.75 4.63 4.69 1xxhH1 HIS 129 HB2 0.04 0.12 -0.01 -0.04 3.26 3.37 1xxhH1 HIS 129 HB3 0.07 -0.05 -0.05 -0.04 3.20 3.12 1xxhH1 HIS 129 HD2 0.05 -0.17 -0.08 -0.04 6.97 6.73 1xxhH1 HIS 129 HE1 0.02 0.05 -0.02 -0.04 7.75 7.76 1xxhH1 MET 130 H -0.00 0.09 -0.86 -0.55 8.47 7.15 1xxhH1 MET 130 HA -0.18 0.17 0.75 -0.75 4.52 4.51 1xxhH1 MET 130 HB2 -0.16 0.01 -0.08 -0.04 2.15 1.88 1xxhH1 MET 130 HB3 -0.08 0.27 0.11 -0.04 2.03 2.29 1xxhH1 MET 130 HG2 -0.15 -0.05 -0.01 -0.04 2.63 2.38 1xxhH1 MET 130 HG3 -0.16 0.03 0.05 -0.04 2.56 2.44 1xxhH1 MET 130 HE3 -0.14 0.01 -0.00 -0.04 2.10 1.92 1xxhH1 LEU 131 H 0.10 0.31 -0.21 -0.55 8.37 8.02 1xxhH1 LEU 131 HA 0.06 0.08 0.58 -0.75 4.35 4.31 1xxhH1 LEU 131 HB2 0.37 0.14 0.11 -0.04 1.64 2.22 1xxhH1 LEU 131 HB3 0.19 -0.04 -0.08 -0.04 1.64 1.66 1xxhH1 LEU 131 HG 0.11 -0.10 0.09 -0.04 1.64 1.69 1xxhH1 LEU 131 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1xxhH1 LEU 131 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1xxhH1 SER 132 H 0.06 0.11 0.17 -0.55 8.46 8.26 1xxhH1 SER 132 HA -0.02 0.15 0.42 -0.75 4.49 4.29 1xxhH1 SER 132 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1xxhH1 SER 132 HB3 0.06 0.15 0.17 -0.04 3.93 4.26 1xxhH1 ARG 133 H -0.13 0.21 0.20 -0.55 8.46 8.19 1xxhH1 ARG 133 HA -0.10 0.13 0.39 -0.75 4.34 4.01 1xxhH1 ARG 133 HB2 -0.33 -0.01 0.08 -0.04 1.90 1.59 1xxhH1 ARG 133 HB3 -0.18 0.04 0.12 -0.04 1.80 1.74 1xxhH1 ARG 133 HG2 -0.22 0.06 0.07 -0.04 1.67 1.54 1xxhH1 ARG 133 HG3 -0.17 -0.02 0.14 -0.04 1.67 1.58 1xxhH1 ARG 133 HD2 -0.15 -0.02 0.05 -0.04 3.22 3.06 1xxhH1 ARG 133 HD3 -0.14 0.01 0.04 -0.04 3.22 3.09 1xxhH1 HIS 134 H -0.04 -0.04 -0.59 -0.55 8.41 7.19 1xxhH1 HIS 134 HA 0.04 0.20 0.64 -0.75 4.63 4.75 1xxhH1 HIS 134 HB2 0.03 -0.05 0.03 -0.04 3.26 3.23 1xxhH1 HIS 134 HB3 0.03 0.08 -0.01 -0.04 3.20 3.25 1xxhH1 HIS 134 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1xxhH1 HIS 134 HE1 0.01 0.04 -0.03 -0.04 7.75 7.72 1xxhH1 SER 135 H 0.13 0.13 -0.05 -0.55 8.46 8.13 1xxhH1 SER 135 HA 0.07 0.19 0.66 -0.75 4.49 4.66 1xxhH1 SER 135 HB2 0.06 0.10 0.01 -0.04 3.95 4.07 1xxhH1 SER 135 HB3 0.08 -0.03 0.02 -0.04 3.93 3.97 1xxhH1 PHE 136 H 0.20 0.43 -0.21 -0.55 8.34 8.21 1xxhH1 PHE 136 HA -0.03 0.05 0.30 -0.75 4.62 4.18 1xxhH1 PHE 136 HB2 -0.03 0.16 -0.07 -0.04 3.15 3.17 1xxhH1 PHE 136 HB3 -0.03 0.02 -0.03 -0.04 3.06 2.98 1xxhH1 PHE 136 HD2 -0.03 -0.00 -0.10 -0.04 7.28 7.11 1xxhH1 PHE 136 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 1xxhH1 PHE 136 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 1xxhH1 ASN 137 H 0.14 0.22 -0.38 -0.55 8.53 7.97 1xxhH1 ASN 137 HA 0.03 0.03 0.31 -0.75 4.76 4.38 1xxhH1 ASN 137 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 1xxhH1 ASN 137 HB3 0.07 0.16 0.04 -0.04 2.79 3.01 1xxhH1 ASN 137 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1xxhH1 ASN 137 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 1xxhH1 ALA 138 H 0.02 0.13 -0.47 -0.55 8.40 7.53 1xxhH1 ALA 138 HA -0.01 0.05 0.37 -0.75 4.34 4.00 1xxhH1 ALA 138 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1xxhH1 LEU 139 H -0.13 0.48 -0.19 -0.55 8.37 7.98 1xxhH1 LEU 139 HA -0.27 0.10 0.40 -0.75 4.35 3.83 1xxhH1 LEU 139 HB2 -0.24 -0.03 0.08 -0.04 1.64 1.40 1xxhH1 LEU 139 HB3 -0.36 0.14 0.07 -0.04 1.64 1.45 1xxhH1 LEU 139 HG -0.48 0.00 -0.02 -0.04 1.64 1.10 1xxhH1 LEU 139 HD13 -0.91 0.00 0.03 -0.04 0.93 0.02 1xxhH1 LEU 139 HD23 -0.33 -0.03 -0.03 -0.04 0.89 0.46 1xxhH1 LEU 140 H -0.14 0.30 -0.74 -0.55 8.37 7.24 1xxhH1 LEU 140 HA -0.17 0.09 0.69 -0.75 4.35 4.21 1xxhH1 LEU 140 HB2 -0.06 0.12 0.11 -0.04 1.64 1.77 1xxhH1 LEU 140 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 1xxhH1 LEU 140 HG -0.18 0.38 0.19 -0.04 1.64 1.99 1xxhH1 LEU 140 HD13 0.03 -0.06 -0.13 -0.04 0.93 0.73 1xxhH1 LEU 140 HD23 -0.44 -0.05 -0.21 -0.04 0.89 0.15 1xxhH1 LYS 141 H -0.05 0.48 0.11 -0.55 8.42 8.39 1xxhH1 LYS 141 HA -0.02 0.02 0.46 -0.75 4.32 4.02 1xxhH1 LYS 141 HB2 -0.00 0.10 0.09 -0.04 1.87 2.02 1xxhH1 LYS 141 HB3 0.00 -0.03 0.17 -0.04 1.79 1.89 1xxhH1 LYS 141 HG2 -0.01 -0.09 0.03 -0.04 1.46 1.35 1xxhH1 LYS 141 HG3 -0.01 0.20 -0.00 -0.04 1.46 1.61 1xxhH1 LYS 141 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1xxhH1 LYS 141 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1xxhH1 LYS 141 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1xxhH1 LYS 141 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1xxhH1 THR 142 H -0.07 -0.05 -1.02 -0.55 8.28 6.59 1xxhH1 THR 142 HA 0.02 0.24 0.74 -0.75 4.39 4.63 1xxhH1 THR 142 HB -0.01 -0.00 -0.06 -0.04 4.32 4.22 1xxhH1 THR 142 HG23 0.10 -0.01 0.05 -0.04 1.22 1.32 1xxhH1 LEU 143 H -0.08 0.11 -0.19 -0.55 8.37 7.67 1xxhH1 LEU 143 HA 0.04 0.21 0.75 -0.75 4.35 4.60 1xxhH1 LEU 143 HB2 -0.14 0.00 0.31 -0.04 1.64 1.77 1xxhH1 LEU 143 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1xxhH1 LEU 143 HG -0.44 0.14 0.08 -0.04 1.64 1.38 1xxhH1 LEU 143 HD13 -0.25 -0.06 -0.03 -0.04 0.93 0.55 1xxhH1 LEU 143 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1xxhH1 GLU 144 H -0.05 0.25 0.09 -0.55 8.60 8.35 1xxhH1 GLU 144 HA -0.03 0.13 0.57 -0.75 4.29 4.20 1xxhH1 GLU 144 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 1xxhH1 GLU 144 HB3 -0.03 -0.00 -0.05 -0.04 1.99 1.87 1xxhH1 GLU 144 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1xxhH1 GLU 144 HG3 -0.02 0.00 0.08 -0.04 2.34 2.36 1xxhH1 GLU 145 H -0.03 0.03 -0.52 -0.55 8.60 7.54 1xxhH1 GLU 145 HA -0.06 0.19 0.70 -0.75 4.29 4.36 1xxhH1 GLU 145 HB2 -0.02 -0.11 -0.12 -0.04 2.09 1.81 1xxhH1 GLU 145 HB3 -0.01 0.02 0.15 -0.04 1.99 2.12 1xxhH1 GLU 145 HG2 -0.03 0.09 0.06 -0.04 2.34 2.42 1xxhH1 GLU 145 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.18 1xxhH1 PRO 146 HA -0.05 0.08 0.67 -0.51 4.44 4.63 1xxhH1 PRO 146 HB2 -0.11 0.07 0.11 -0.04 2.28 2.31 1xxhH1 PRO 146 HB3 0.02 0.40 0.30 -0.04 2.02 2.69 1xxhH1 PRO 146 HG2 -0.88 -0.03 0.04 -0.04 2.03 1.12 1xxhH1 PRO 146 HG3 -0.22 0.05 0.10 -0.04 2.03 1.92 1xxhH1 PRO 146 HD2 -0.22 0.08 -0.25 -0.04 3.68 3.25 1xxhH1 PRO 146 HD3 -0.10 0.12 -0.93 -0.04 3.65 2.70 1xxhH1 PRO 147 HA -0.09 0.08 0.45 -0.51 4.44 4.38 1xxhH1 PRO 147 HB2 -1.18 -0.18 0.14 -0.04 2.28 1.02 1xxhH1 PRO 147 HB3 0.11 0.08 0.15 -0.04 2.02 2.32 1xxhH1 PRO 147 HG2 -0.36 -0.16 0.11 -0.04 2.03 1.58 1xxhH1 PRO 147 HG3 -0.34 0.07 0.07 -0.04 2.03 1.79 1xxhH1 PRO 147 HD2 -0.12 0.19 0.28 -0.04 3.68 4.00 1xxhH1 PRO 147 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 1xxhH1 GLU 148 H -0.15 0.09 0.17 -0.55 8.60 8.16 1xxhH1 GLU 148 HA 0.11 0.20 0.47 -0.75 4.29 4.31 1xxhH1 GLU 148 HB2 0.06 -0.02 0.03 -0.04 2.09 2.13 1xxhH1 GLU 148 HB3 0.09 0.03 0.10 -0.04 1.99 2.17 1xxhH1 GLU 148 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 1xxhH1 GLU 148 HG3 0.01 -0.04 0.09 -0.04 2.34 2.35 1xxhH1 HIS 149 H -0.70 -0.08 -0.20 -0.55 8.41 6.89 1xxhH1 HIS 149 HA 0.18 0.23 0.77 -0.75 4.63 5.06 1xxhH1 HIS 149 HB2 0.05 -0.00 0.01 -0.04 3.26 3.28 1xxhH1 HIS 149 HB3 0.03 0.06 0.02 -0.04 3.20 3.26 1xxhH1 HIS 149 HD2 0.09 0.03 -0.02 -0.04 6.97 7.02 1xxhH1 HIS 149 HE1 -0.35 0.08 -0.07 -0.04 7.75 7.36 1xxhH1 VAL 150 H -0.25 -0.00 -0.12 -0.55 8.24 7.32 1xxhH1 VAL 150 HA 0.13 0.03 0.60 -0.75 4.13 4.14 1xxhH1 VAL 150 HB -0.17 0.04 0.11 -0.04 2.12 2.06 1xxhH1 VAL 150 HG13 -0.48 0.03 -0.14 -0.04 0.97 0.34 1xxhH1 VAL 150 HG23 0.16 -0.03 -0.02 -0.04 0.95 1.02 1xxhH1 LYS 151 H 0.00 0.29 0.09 -0.55 8.42 8.25 1xxhH1 LYS 151 HA 0.01 0.27 0.82 -0.75 4.32 4.67 1xxhH1 LYS 151 HB2 0.02 -0.16 -0.10 -0.04 1.87 1.59 1xxhH1 LYS 151 HB3 0.05 0.06 -0.07 -0.04 1.79 1.78 1xxhH1 LYS 151 HG2 0.12 0.05 -0.51 -0.04 1.46 1.08 1xxhH1 LYS 151 HG3 -0.36 -0.08 -0.20 -0.04 1.46 0.78 1xxhH1 LYS 151 HD2 -0.02 0.10 -0.23 -0.04 1.69 1.50 1xxhH1 LYS 151 HD3 0.13 0.27 -0.23 -0.04 1.68 1.81 1xxhH1 LYS 151 HE2 0.24 0.10 -0.38 -0.04 2.99 2.91 1xxhH1 LYS 151 HE3 -0.16 -0.11 -0.21 -0.04 2.99 2.48 1xxhH1 PHE 152 H 0.19 0.39 0.07 -0.55 8.34 8.45 1xxhH1 PHE 152 HA 0.17 0.11 1.03 -0.75 4.62 5.17 1xxhH1 PHE 152 HB2 0.03 0.11 0.24 -0.04 3.15 3.50 1xxhH1 PHE 152 HB3 0.05 -0.12 0.11 -0.04 3.06 3.06 1xxhH1 PHE 152 HD2 0.02 0.14 0.09 -0.04 7.28 7.49 1xxhH1 PHE 152 HE2 -0.33 0.07 -0.08 -0.04 7.38 7.00 1xxhH1 PHE 152 HZ -0.36 0.02 -0.05 -0.04 7.32 6.89 1xxhH1 LEU 153 H 0.33 0.51 0.18 -0.55 8.37 8.85 1xxhH1 LEU 153 HA 0.23 0.20 0.91 -0.75 4.35 4.93 1xxhH1 LEU 153 HB2 0.21 -0.09 0.09 -0.04 1.64 1.81 1xxhH1 LEU 153 HB3 0.29 0.01 0.13 -0.04 1.64 2.03 1xxhH1 LEU 153 HG 0.16 -0.06 -0.39 -0.04 1.64 1.31 1xxhH1 LEU 153 HD13 0.12 -0.05 -0.02 -0.04 0.93 0.94 1xxhH1 LEU 153 HD23 0.19 0.13 -0.09 -0.04 0.89 1.08 1xxhH1 LEU 154 H 0.12 0.24 0.13 -0.55 8.37 8.31 1xxhH1 LEU 154 HA 0.13 0.11 0.61 -0.75 4.35 4.45 1xxhH1 LEU 154 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 1xxhH1 LEU 154 HB3 0.05 -0.12 0.09 -0.04 1.64 1.61 1xxhH1 LEU 154 HG 0.03 0.04 0.00 -0.04 1.64 1.67 1xxhH1 LEU 154 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 1xxhH1 LEU 154 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1xxhH1 ALA 155 H 0.11 0.20 0.38 -0.55 8.40 8.55 1xxhH1 ALA 155 HA 0.17 0.39 0.88 -0.75 4.34 5.03 1xxhH1 ALA 155 HB3 0.13 -0.02 0.10 -0.04 1.41 1.58 1xxhH1 THR 156 H 0.08 0.66 0.33 -0.55 8.28 8.80 1xxhH1 THR 156 HA 0.05 -0.04 0.72 -0.75 4.39 4.36 1xxhH1 THR 156 HB -0.02 0.04 -0.20 -0.04 4.32 4.10 1xxhH1 THR 156 HG23 -0.31 -0.03 -0.27 -0.04 1.22 0.56 1xxhH1 THR 157 H -0.14 0.08 0.16 -0.55 8.28 7.83 1xxhH1 THR 157 HA -0.01 0.33 0.77 -0.75 4.39 4.73 1xxhH1 THR 157 HB 0.05 0.01 0.07 -0.04 4.32 4.42 1xxhH1 THR 157 HG23 0.03 0.00 0.04 -0.04 1.22 1.26 1xxhH1 ASP 158 H -0.48 0.00 -0.02 -0.55 8.40 7.35 1xxhH1 ASP 158 HA -0.06 0.27 0.82 -0.75 4.63 4.90 1xxhH1 ASP 158 HB2 -0.10 -0.00 0.01 -0.04 2.71 2.57 1xxhH1 ASP 158 HB3 -0.09 -0.10 0.19 -0.04 2.70 2.66 1xxhH1 PRO 159 HA -0.04 0.06 0.34 -0.51 4.44 4.30 1xxhH1 PRO 159 HB2 0.01 0.09 -0.06 -0.04 2.28 2.27 1xxhH1 PRO 159 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1xxhH1 PRO 159 HG2 0.06 0.06 -0.04 -0.04 2.03 2.07 1xxhH1 PRO 159 HG3 0.01 -0.01 -0.12 -0.04 2.03 1.88 1xxhH1 PRO 159 HD2 0.00 0.18 0.07 -0.04 3.68 3.89 1xxhH1 PRO 159 HD3 -0.03 0.18 -0.39 -0.04 3.65 3.38 1xxhH1 GLN 160 H -0.03 -0.00 -0.61 -0.55 8.47 7.28 1xxhH1 GLN 160 HA 0.00 0.24 0.66 -0.75 4.36 4.50 1xxhH1 GLN 160 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1xxhH1 GLN 160 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1xxhH1 GLN 160 HG2 -0.00 0.04 -0.12 -0.04 2.40 2.28 1xxhH1 GLN 160 HG3 -0.00 -0.07 -0.05 -0.04 2.39 2.23 1xxhH1 GLN 160 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1xxhH1 GLN 160 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1xxhH1 LYS 161 H -0.00 0.23 -0.10 -0.55 8.42 8.00 1xxhH1 LYS 161 HA 0.04 0.12 0.46 -0.75 4.32 4.18 1xxhH1 LYS 161 HB2 0.18 0.01 0.11 -0.04 1.87 2.14 1xxhH1 LYS 161 HB3 0.15 0.09 0.17 -0.04 1.79 2.15 1xxhH1 LYS 161 HG2 0.06 0.04 0.01 -0.04 1.46 1.54 1xxhH1 LYS 161 HG3 0.08 -0.11 0.03 -0.04 1.46 1.41 1xxhH1 LYS 161 HD2 0.44 -0.08 0.03 -0.04 1.69 2.04 1xxhH1 LYS 161 HD3 0.15 0.10 0.04 -0.04 1.68 1.92 1xxhH1 LYS 161 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 1xxhH1 LYS 161 HE3 0.08 -0.04 -0.00 -0.04 2.99 2.99 1xxhH1 LEU 162 H 0.04 0.09 -0.84 -0.55 8.37 7.11 1xxhH1 LEU 162 HA 0.18 0.17 0.71 -0.75 4.35 4.65 1xxhH1 LEU 162 HB2 0.04 0.13 0.00 -0.04 1.64 1.77 1xxhH1 LEU 162 HB3 0.07 0.03 -0.10 -0.04 1.64 1.59 1xxhH1 LEU 162 HG 0.08 -0.10 -0.16 -0.04 1.64 1.42 1xxhH1 LEU 162 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1xxhH1 LEU 162 HD23 0.21 0.01 -0.19 -0.04 0.89 0.87 1xxhH1 PRO 163 HA 0.04 0.09 0.37 -0.51 4.44 4.44 1xxhH1 PRO 163 HB2 0.09 -0.12 0.04 -0.04 2.28 2.25 1xxhH1 PRO 163 HB3 0.07 0.11 0.11 -0.04 2.02 2.28 1xxhH1 PRO 163 HG2 0.21 -0.10 0.02 -0.04 2.03 2.12 1xxhH1 PRO 163 HG3 0.51 0.11 0.04 -0.04 2.03 2.64 1xxhH1 PRO 163 HD2 0.45 0.06 0.20 -0.04 3.68 4.34 1xxhH1 PRO 163 HD3 0.12 0.26 0.19 -0.04 3.65 4.18 1xxhH1 VAL 164 H 0.02 0.19 0.18 -0.55 8.24 8.08 1xxhH1 VAL 164 HA 0.00 0.11 0.42 -0.75 4.13 3.91 1xxhH1 VAL 164 HB 0.00 0.01 0.04 -0.04 2.12 2.13 1xxhH1 VAL 164 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 1xxhH1 VAL 164 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 1xxhH1 THR 165 H 0.03 0.01 -0.41 -0.55 8.28 7.36 1xxhH1 THR 165 HA -0.01 0.12 0.32 -0.75 4.39 4.07 1xxhH1 THR 165 HB -0.00 0.08 -0.03 -0.04 4.32 4.33 1xxhH1 THR 165 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.19 1xxhH1 ILE 166 H 0.01 0.36 -0.38 -0.55 8.25 7.69 1xxhH1 ILE 166 HA -0.08 0.23 0.72 -0.75 4.18 4.30 1xxhH1 ILE 166 HB -0.01 0.05 -0.02 -0.04 1.89 1.88 1xxhH1 ILE 166 HG12 -0.22 0.09 -0.09 -0.04 1.49 1.23 1xxhH1 ILE 166 HG13 -0.14 -0.07 -0.18 -0.04 1.21 0.78 1xxhH1 ILE 166 HG23 -0.09 -0.01 -0.30 -0.04 0.93 0.49 1xxhH1 ILE 166 HD13 -0.57 0.00 -0.10 -0.04 0.88 0.17 1xxhH1 LEU 167 H -0.01 0.34 -0.05 -0.55 8.37 8.10 1xxhH1 LEU 167 HA -0.05 -0.01 0.33 -0.75 4.35 3.87 1xxhH1 LEU 167 HB2 -0.02 0.04 0.07 -0.04 1.64 1.70 1xxhH1 LEU 167 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1xxhH1 LEU 167 HG 0.01 0.16 -0.09 -0.04 1.64 1.68 1xxhH1 LEU 167 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1xxhH1 LEU 167 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 1xxhH1 SER 168 H -0.03 0.32 -0.38 -0.55 8.46 7.82 1xxhH1 SER 168 HA -0.05 0.09 0.46 -0.75 4.49 4.23 1xxhH1 SER 168 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 1xxhH1 SER 168 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.89 1xxhH1 ARG 169 H -0.05 0.37 -0.55 -0.55 8.46 7.67 1xxhH1 ARG 169 HA -0.03 0.15 0.74 -0.75 4.34 4.44 1xxhH1 ARG 169 HB2 -0.06 0.04 -0.01 -0.04 1.90 1.83 1xxhH1 ARG 169 HB3 -0.03 0.02 0.04 -0.04 1.80 1.78 1xxhH1 ARG 169 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 1xxhH1 ARG 169 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.48 1xxhH1 ARG 169 HD2 -0.08 -0.09 0.09 -0.04 3.22 3.09 1xxhH1 ARG 169 HD3 -0.07 -0.06 -0.04 -0.04 3.22 3.02 1xxhH1 CYS 170 H -0.08 0.25 -0.19 -0.55 8.50 7.93 1xxhH1 CYS 170 HA -0.13 0.33 0.89 -0.75 4.58 4.92 1xxhH1 CYS 170 HB2 -0.11 -0.07 -0.17 -0.04 2.97 2.58 1xxhH1 CYS 170 HB3 -0.12 -0.12 -0.43 -0.04 2.97 2.27 1xxhH1 LEU 171 H -0.33 0.58 0.29 -0.55 8.37 8.36 1xxhH1 LEU 171 HA -0.32 0.15 0.77 -0.75 4.35 4.19 1xxhH1 LEU 171 HB2 -0.67 0.04 0.12 -0.04 1.64 1.08 1xxhH1 LEU 171 HB3 -0.53 -0.05 0.29 -0.04 1.64 1.32 1xxhH1 LEU 171 HG -0.77 0.04 -0.04 -0.04 1.64 0.83 1xxhH1 LEU 171 HD13 -0.38 0.00 0.03 -0.04 0.93 0.54 1xxhH1 LEU 171 HD23 -0.25 -0.01 0.02 -0.04 0.89 0.60 1xxhH1 GLN 172 H -0.24 0.32 0.01 -0.55 8.47 8.02 1xxhH1 GLN 172 HA -0.15 0.03 0.41 -0.75 4.36 3.90 1xxhH1 GLN 172 HB2 -0.15 0.02 0.09 -0.04 2.15 2.06 1xxhH1 GLN 172 HB3 -0.07 -0.10 -0.04 -0.04 2.02 1.78 1xxhH1 GLN 172 HG2 -0.06 -0.10 -0.02 -0.04 2.40 2.17 1xxhH1 GLN 172 HG3 -0.11 0.15 0.01 -0.04 2.39 2.39 1xxhH1 GLN 172 HE21 -0.05 -0.09 -0.09 -0.04 6.97 6.70 1xxhH1 GLN 172 HE22 -0.08 0.56 0.08 -0.04 7.69 8.21 1xxhH1 PHE 173 H 0.07 0.37 0.23 -0.55 8.34 8.46 1xxhH1 PHE 173 HA 0.08 0.06 0.73 -0.75 4.62 4.73 1xxhH1 PHE 173 HB2 0.11 0.09 0.14 -0.04 3.15 3.45 1xxhH1 PHE 173 HB3 0.26 -0.07 0.03 -0.04 3.06 3.24 1xxhH1 PHE 173 HD2 0.05 -0.05 0.05 -0.04 7.28 7.29 1xxhH1 PHE 173 HE2 0.13 -0.03 0.02 -0.04 7.38 7.46 1xxhH1 PHE 173 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.25 1xxhH1 HIS 174 H 0.28 0.16 0.08 -0.55 8.41 8.40 1xxhH1 HIS 174 HA 0.12 0.06 0.64 -0.75 4.63 4.69 1xxhH1 HIS 174 HB2 0.05 0.00 -0.00 -0.04 3.26 3.27 1xxhH1 HIS 174 HB3 0.07 0.02 0.08 -0.04 3.20 3.32 1xxhH1 HIS 174 HD2 0.04 -0.04 -0.33 -0.04 6.97 6.59 1xxhH1 HIS 174 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 1xxhH1 LEU 175 H -0.42 0.36 0.08 -0.55 8.37 7.85 1xxhH1 LEU 175 HA -0.08 0.09 0.92 -0.75 4.35 4.53 1xxhH1 LEU 175 HB2 -0.13 0.02 0.19 -0.04 1.64 1.68 1xxhH1 LEU 175 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.45 1xxhH1 LEU 175 HG 0.05 0.16 -0.07 -0.04 1.64 1.73 1xxhH1 LEU 175 HD13 -0.15 -0.02 -0.19 -0.04 0.93 0.53 1xxhH1 LEU 175 HD23 -0.03 0.04 -0.25 -0.04 0.89 0.61 1xxhH1 LYS 176 H -0.00 0.13 0.06 -0.55 8.42 8.05 1xxhH1 LYS 176 HA 0.06 0.03 0.43 -0.75 4.32 4.09 1xxhH1 LYS 176 HB2 0.05 -0.02 -0.00 -0.04 1.87 1.86 1xxhH1 LYS 176 HB3 0.07 0.08 0.03 -0.04 1.79 1.93 1xxhH1 LYS 176 HG2 0.36 -0.00 -0.02 -0.04 1.46 1.76 1xxhH1 LYS 176 HG3 0.24 0.00 -0.02 -0.04 1.46 1.64 1xxhH1 LYS 176 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.70 1xxhH1 LYS 176 HD3 0.07 0.03 -0.00 -0.04 1.68 1.74 1xxhH1 LYS 176 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1xxhH1 LYS 176 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 1xxhH1 ALA 177 H 0.04 0.09 0.17 -0.55 8.40 8.16 1xxhH1 ALA 177 HA -0.01 0.05 0.58 -0.75 4.34 4.20 1xxhH1 ALA 177 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1xxhH1 LEU 178 H -0.02 0.16 0.24 -0.55 8.37 8.20 1xxhH1 LEU 178 HA -0.02 0.00 0.32 -0.75 4.35 3.90 1xxhH1 LEU 178 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 1xxhH1 LEU 178 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 1xxhH1 LEU 178 HG -0.03 0.04 0.20 -0.04 1.64 1.81 1xxhH1 LEU 178 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 1xxhH1 LEU 178 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1xxhH1 ASP 179 H -0.02 0.03 0.15 -0.55 8.40 8.00 1xxhH1 ASP 179 HA -0.01 0.27 0.68 -0.75 4.63 4.82 1xxhH1 ASP 179 HB2 -0.01 0.15 0.09 -0.04 2.71 2.90 1xxhH1 ASP 179 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.67 1xxhH1 VAL 180 H -0.00 0.20 0.17 -0.55 8.24 8.05 1xxhH1 VAL 180 HA -0.00 0.30 0.54 -0.75 4.13 4.21 1xxhH1 VAL 180 HB 0.00 -0.06 0.16 -0.04 2.12 2.19 1xxhH1 VAL 180 HG13 0.00 0.01 -0.19 -0.04 0.97 0.76 1xxhH1 VAL 180 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 1xxhH1 GLU 181 H 0.00 0.20 0.09 -0.55 8.60 8.35 1xxhH1 GLU 181 HA 0.02 0.08 0.52 -0.75 4.29 4.16 1xxhH1 GLU 181 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 1xxhH1 GLU 181 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1xxhH1 GLU 181 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 1xxhH1 GLU 181 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 1xxhH1 GLN 182 H -0.01 0.02 -0.86 -0.55 8.47 7.08 1xxhH1 GLN 182 HA -0.03 0.20 0.57 -0.75 4.36 4.34 1xxhH1 GLN 182 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.03 1xxhH1 GLN 182 HB3 -0.03 0.09 -0.01 -0.04 2.02 2.03 1xxhH1 GLN 182 HG2 -0.06 0.04 0.00 -0.04 2.40 2.34 1xxhH1 GLN 182 HG3 -0.07 0.07 0.05 -0.04 2.39 2.40 1xxhH1 GLN 182 HE21 -0.03 0.09 0.03 -0.04 6.97 7.02 1xxhH1 GLN 182 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.64 1xxhH1 ILE 183 H -0.01 0.24 -0.22 -0.55 8.25 7.71 1xxhH1 ILE 183 HA -0.03 0.10 0.50 -0.75 4.18 3.99 1xxhH1 ILE 183 HB -0.01 0.18 0.28 -0.04 1.89 2.30 1xxhH1 ILE 183 HG12 -0.03 -0.08 -0.04 -0.04 1.49 1.31 1xxhH1 ILE 183 HG13 -0.02 0.08 0.06 -0.04 1.21 1.29 1xxhH1 ILE 183 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1xxhH1 ILE 183 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1xxhH1 ARG 184 H -0.00 0.59 0.14 -0.55 8.46 8.64 1xxhH1 ARG 184 HA -0.04 0.09 0.42 -0.75 4.34 4.06 1xxhH1 ARG 184 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1xxhH1 ARG 184 HB3 0.01 -0.07 0.10 -0.04 1.80 1.79 1xxhH1 ARG 184 HG2 -0.03 -0.06 -0.09 -0.04 1.67 1.45 1xxhH1 ARG 184 HG3 -0.01 -0.05 -0.20 -0.04 1.67 1.38 1xxhH1 ARG 184 HD2 0.01 0.00 -0.10 -0.04 3.22 3.10 1xxhH1 ARG 184 HD3 -0.02 0.06 -0.60 -0.04 3.22 2.62 1xxhH1 HIS 185 H 0.08 0.19 -0.72 -0.55 8.41 7.42 1xxhH1 HIS 185 HA -0.04 0.05 0.46 -0.75 4.63 4.34 1xxhH1 HIS 185 HB2 -0.03 0.15 0.14 -0.04 3.26 3.48 1xxhH1 HIS 185 HB3 -0.05 0.09 0.04 -0.04 3.20 3.24 1xxhH1 HIS 185 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 1xxhH1 HIS 185 HE1 -0.04 0.03 0.01 -0.04 7.75 7.70 1xxhH1 GLN 186 H 0.02 0.21 -0.52 -0.55 8.47 7.63 1xxhH1 GLN 186 HA -0.02 0.12 0.61 -0.75 4.36 4.32 1xxhH1 GLN 186 HB2 -0.05 0.08 0.13 -0.04 2.15 2.27 1xxhH1 GLN 186 HB3 -0.05 0.08 0.21 -0.04 2.02 2.21 1xxhH1 GLN 186 HG2 -0.09 -0.02 0.01 -0.04 2.40 2.25 1xxhH1 GLN 186 HG3 -0.13 -0.03 -0.15 -0.04 2.39 2.04 1xxhH1 GLN 186 HE21 -0.27 0.04 0.00 -0.04 6.97 6.70 1xxhH1 GLN 186 HE22 -0.20 0.01 -0.01 -0.04 7.69 7.45 1xxhH1 LEU 187 H -0.07 0.57 0.00 -0.55 8.37 8.33 1xxhH1 LEU 187 HA -0.14 0.06 0.40 -0.75 4.35 3.92 1xxhH1 LEU 187 HB2 -0.09 0.05 0.13 -0.04 1.64 1.69 1xxhH1 LEU 187 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1xxhH1 LEU 187 HG -0.06 0.08 -0.04 -0.04 1.64 1.57 1xxhH1 LEU 187 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.73 1xxhH1 LEU 187 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1xxhH1 GLU 188 H -0.15 0.38 -0.32 -0.55 8.60 7.97 1xxhH1 GLU 188 HA -0.43 0.02 0.41 -0.75 4.29 3.54 1xxhH1 GLU 188 HB2 -0.18 0.02 0.10 -0.04 2.09 2.00 1xxhH1 GLU 188 HB3 -0.21 0.11 0.07 -0.04 1.99 1.92 1xxhH1 GLU 188 HG2 -0.09 0.04 -0.18 -0.04 2.34 2.08 1xxhH1 GLU 188 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1xxhH1 HIS 189 H -0.07 0.28 -0.38 -0.55 8.41 7.69 1xxhH1 HIS 189 HA -0.14 0.04 0.39 -0.75 4.63 4.16 1xxhH1 HIS 189 HB2 -0.10 -0.00 0.13 -0.04 3.26 3.25 1xxhH1 HIS 189 HB3 -0.17 0.12 0.20 -0.04 3.20 3.31 1xxhH1 HIS 189 HD2 -0.07 -0.02 0.02 -0.04 6.97 6.85 1xxhH1 HIS 189 HE1 -0.57 0.01 -0.07 -0.04 7.75 7.08 1xxhH1 ILE 190 H -0.24 0.33 -0.31 -0.55 8.25 7.49 1xxhH1 ILE 190 HA -0.70 0.12 0.54 -0.75 4.18 3.38 1xxhH1 ILE 190 HB -0.29 0.04 0.12 -0.04 1.89 1.72 1xxhH1 ILE 190 HG12 -1.54 0.01 -0.02 -0.04 1.49 -0.10 1xxhH1 ILE 190 HG13 -0.38 0.21 0.05 -0.04 1.21 1.05 1xxhH1 ILE 190 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.58 1xxhH1 ILE 190 HD13 -0.48 -0.03 -0.06 -0.04 0.88 0.27 1xxhH1 LEU 191 H -0.21 0.54 -0.05 -0.55 8.37 8.11 1xxhH1 LEU 191 HA -0.04 0.05 0.46 -0.75 4.35 4.06 1xxhH1 LEU 191 HB2 -0.30 0.04 0.13 -0.04 1.64 1.47 1xxhH1 LEU 191 HB3 0.01 0.15 0.06 -0.04 1.64 1.82 1xxhH1 LEU 191 HG -0.14 0.09 0.08 -0.04 1.64 1.63 1xxhH1 LEU 191 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 1xxhH1 LEU 191 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1xxhH1 ASN 192 H -0.15 0.35 -0.41 -0.55 8.53 7.78 1xxhH1 ASN 192 HA 0.02 0.08 0.67 -0.75 4.76 4.78 1xxhH1 ASN 192 HB2 -0.09 0.09 0.07 -0.04 2.88 2.91 1xxhH1 ASN 192 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1xxhH1 ASN 192 HD21 0.37 -0.08 -0.03 -0.04 7.03 7.24 1xxhH1 ASN 192 HD22 0.13 0.02 -0.03 -0.04 7.74 7.83 1xxhH1 GLU 193 H -0.21 0.26 -0.34 -0.55 8.60 7.77 1xxhH1 GLU 193 HA -0.20 0.13 0.72 -0.75 4.29 4.18 1xxhH1 GLU 193 HB2 -0.31 0.16 0.22 -0.04 2.09 2.12 1xxhH1 GLU 193 HB3 0.09 -0.02 0.03 -0.04 1.99 2.04 1xxhH1 GLU 193 HG2 -0.07 -0.01 0.07 -0.04 2.34 2.29 1xxhH1 GLU 193 HG3 -0.28 0.03 0.03 -0.04 2.34 2.08 1xxhH1 GLU 194 H -0.11 0.14 -0.30 -0.55 8.60 7.78 1xxhH1 GLU 194 HA -0.08 0.16 0.73 -0.75 4.29 4.35 1xxhH1 GLU 194 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 1xxhH1 GLU 194 HB3 0.06 -0.01 0.04 -0.04 1.99 2.03 1xxhH1 GLU 194 HG2 0.25 0.11 -0.07 -0.04 2.34 2.59 1xxhH1 GLU 194 HG3 0.20 -0.11 -0.05 -0.04 2.34 2.34 1xxhH1 HIS 195 H -0.22 0.04 -0.49 -0.55 8.41 7.20 1xxhH1 HIS 195 HA 0.03 0.02 0.26 -0.75 4.63 4.17 1xxhH1 HIS 195 HB2 0.02 0.21 0.21 -0.04 3.26 3.66 1xxhH1 HIS 195 HB3 0.02 -0.08 0.12 -0.04 3.20 3.22 1xxhH1 HIS 195 HD2 0.03 0.03 -0.19 -0.04 6.97 6.79 1xxhH1 HIS 195 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 1xxhH1 ILE 196 H 0.07 0.64 0.16 -0.55 8.25 8.57 1xxhH1 ILE 196 HA 0.07 0.16 0.98 -0.75 4.18 4.63 1xxhH1 ILE 196 HB 0.06 -0.09 0.14 -0.04 1.89 1.96 1xxhH1 ILE 196 HG12 0.06 0.10 -0.13 -0.04 1.49 1.48 1xxhH1 ILE 196 HG13 0.06 -0.06 -0.63 -0.04 1.21 0.54 1xxhH1 ILE 196 HG23 0.05 0.04 0.07 -0.04 0.93 1.06 1xxhH1 ILE 196 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1xxhH1 ALA 197 H 0.04 0.16 0.13 -0.55 8.40 8.18 1xxhH1 ALA 197 HA -0.03 0.07 0.39 -0.75 4.34 4.02 1xxhH1 ALA 197 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xxhH1 HIS 198 H -0.22 0.25 0.18 -0.55 8.41 8.08 1xxhH1 HIS 198 HA -0.01 0.00 0.30 -0.75 4.63 4.17 1xxhH1 HIS 198 HB2 -0.02 -0.09 0.04 -0.04 3.26 3.16 1xxhH1 HIS 198 HB3 -0.01 0.29 -0.13 -0.04 3.20 3.30 1xxhH1 HIS 198 HD2 -0.02 0.42 -0.15 -0.04 6.97 7.17 1xxhH1 HIS 198 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.60 1xxhH1 GLU 199 H 0.08 0.28 0.17 -0.55 8.60 8.58 1xxhH1 GLU 199 HA -0.02 0.33 0.93 -0.75 4.29 4.78 1xxhH1 GLU 199 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 1xxhH1 GLU 199 HB3 0.02 -0.12 0.27 -0.04 1.99 2.12 1xxhH1 GLU 199 HG2 0.01 -0.42 -0.05 -0.04 2.34 1.84 1xxhH1 GLU 199 HG3 -0.00 0.18 0.12 -0.04 2.34 2.60 1xxhH1 PRO 200 HA 0.09 0.09 0.42 -0.51 4.44 4.53 1xxhH1 PRO 200 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 1xxhH1 PRO 200 HB3 0.05 0.15 0.14 -0.04 2.02 2.31 1xxhH1 PRO 200 HG2 0.01 -0.07 0.10 -0.04 2.03 2.04 1xxhH1 PRO 200 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 1xxhH1 PRO 200 HD2 -0.01 0.10 0.33 -0.04 3.68 4.06 1xxhH1 PRO 200 HD3 -0.00 0.31 0.22 -0.04 3.65 4.14 1xxhH1 ARG 201 H 0.02 0.11 -0.46 -0.55 8.46 7.59 1xxhH1 ARG 201 HA 0.02 0.18 0.69 -0.75 4.34 4.48 1xxhH1 ARG 201 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 1xxhH1 ARG 201 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 1xxhH1 ARG 201 HG2 0.01 0.03 0.05 -0.04 1.67 1.73 1xxhH1 ARG 201 HG3 0.01 0.01 -0.06 -0.04 1.67 1.60 1xxhH1 ARG 201 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 1xxhH1 ARG 201 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1xxhH1 ALA 202 H 0.03 0.70 -0.02 -0.55 8.40 8.58 1xxhH1 ALA 202 HA 0.01 0.12 0.76 -0.75 4.34 4.48 1xxhH1 ALA 202 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1xxhH1 LEU 203 H 0.03 0.30 0.07 -0.55 8.37 8.22 1xxhH1 LEU 203 HA -0.03 0.10 0.39 -0.75 4.35 4.06 1xxhH1 LEU 203 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1xxhH1 LEU 203 HB3 -0.07 0.04 0.06 -0.04 1.64 1.64 1xxhH1 LEU 203 HG -0.03 -0.03 -0.06 -0.04 1.64 1.47 1xxhH1 LEU 203 HD13 -0.42 0.03 -0.09 -0.04 0.93 0.42 1xxhH1 LEU 203 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.65 1xxhH1 GLN 204 H 0.01 0.11 -0.70 -0.55 8.47 7.34 1xxhH1 GLN 204 HA -0.00 0.10 0.56 -0.75 4.36 4.26 1xxhH1 GLN 204 HB2 0.01 0.13 0.08 -0.04 2.15 2.33 1xxhH1 GLN 204 HB3 0.01 0.07 -0.05 -0.04 2.02 2.00 1xxhH1 GLN 204 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 1xxhH1 GLN 204 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1xxhH1 GLN 204 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1xxhH1 GLN 204 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 1xxhH1 LEU 205 H 0.00 0.30 -0.35 -0.55 8.37 7.77 1xxhH1 LEU 205 HA 0.00 0.10 0.51 -0.75 4.35 4.21 1xxhH1 LEU 205 HB2 -0.00 0.11 0.06 -0.04 1.64 1.76 1xxhH1 LEU 205 HB3 -0.00 0.00 0.04 -0.04 1.64 1.63 1xxhH1 LEU 205 HG 0.00 0.09 0.20 -0.04 1.64 1.90 1xxhH1 LEU 205 HD13 -0.00 -0.03 0.09 -0.04 0.93 0.95 1xxhH1 LEU 205 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1xxhH1 LEU 206 H -0.01 0.25 -0.17 -0.55 8.37 7.90 1xxhH1 LEU 206 HA -0.01 0.09 0.45 -0.75 4.35 4.12 1xxhH1 LEU 206 HB2 -0.02 0.05 0.01 -0.04 1.64 1.64 1xxhH1 LEU 206 HB3 -0.02 0.06 0.03 -0.04 1.64 1.67 1xxhH1 LEU 206 HG -0.01 0.15 -0.03 -0.04 1.64 1.71 1xxhH1 LEU 206 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1xxhH1 LEU 206 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1xxhH1 ALA 207 H -0.01 0.12 -0.52 -0.55 8.40 7.45 1xxhH1 ALA 207 HA -0.01 0.09 0.45 -0.75 4.34 4.11 1xxhH1 ALA 207 HB3 -0.01 0.04 0.11 -0.04 1.41 1.52 1xxhH1 ARG 208 H -0.00 0.22 -0.32 -0.55 8.46 7.80 1xxhH1 ARG 208 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1xxhH1 ARG 208 HB2 0.00 0.02 0.13 -0.04 1.90 2.00 1xxhH1 ARG 208 HB3 0.00 0.02 -0.08 -0.04 1.80 1.69 1xxhH1 ARG 208 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1xxhH1 ARG 208 HG3 0.00 0.11 0.06 -0.04 1.67 1.80 1xxhH1 ARG 208 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1xxhH1 ARG 208 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1xxhH1 ALA 209 H -0.00 0.46 -0.11 -0.55 8.40 8.20 1xxhH1 ALA 209 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1xxhH1 ALA 209 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xxhH1 ALA 210 H -0.01 0.30 -0.40 -0.55 8.40 7.75 1xxhH1 ALA 210 HA -0.00 0.02 0.51 -0.75 4.34 4.11 1xxhH1 ALA 210 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40 1xxhH1 GLU 211 H 0.00 0.28 0.13 -0.55 8.60 8.47 1xxhH1 GLU 211 HA -0.00 0.14 0.41 -0.75 4.29 4.08 1xxhH1 GLU 211 HB2 0.00 0.13 0.15 -0.04 2.09 2.33 1xxhH1 GLU 211 HB3 0.00 -0.07 0.24 -0.04 1.99 2.12 1xxhH1 GLU 211 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1xxhH1 GLU 211 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 1xxhH1 GLY 212 H -0.01 0.54 0.31 -0.55 8.43 8.73 1xxhH1 GLY 212 HA2 -0.01 -0.00 0.21 -0.51 4.01 3.70 1xxhH1 GLY 212 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1xxhH1 SER 213 H -0.01 0.17 -0.73 -0.55 8.46 7.35 1xxhH1 SER 213 HA -0.01 0.25 0.69 -0.75 4.49 4.67 1xxhH1 SER 213 HB2 -0.00 -0.14 0.06 -0.04 3.95 3.83 1xxhH1 SER 213 HB3 -0.00 0.15 -0.01 -0.04 3.93 4.02 1xxhH1 LEU 214 H -0.01 0.30 0.19 -0.55 8.37 8.30 1xxhH1 LEU 214 HA -0.01 0.14 0.55 -0.75 4.35 4.27 1xxhH1 LEU 214 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1xxhH1 LEU 214 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 1xxhH1 LEU 214 HG -0.00 0.03 -0.07 -0.04 1.64 1.56 1xxhH1 LEU 214 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1xxhH1 LEU 214 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 1xxhH1 ARG 215 H -0.00 0.16 -0.04 -0.55 8.46 8.03 1xxhH1 ARG 215 HA 0.02 0.18 0.40 -0.75 4.34 4.18 1xxhH1 ARG 215 HB2 0.01 -0.13 0.11 -0.04 1.90 1.84 1xxhH1 ARG 215 HB3 0.01 0.10 0.05 -0.04 1.80 1.92 1xxhH1 ARG 215 HG2 0.00 0.08 0.08 -0.04 1.67 1.79 1xxhH1 ARG 215 HG3 -0.00 -0.04 0.16 -0.04 1.67 1.74 1xxhH1 ARG 215 HD2 0.00 -0.03 0.05 -0.04 3.22 3.21 1xxhH1 ARG 215 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1xxhH1 ASP 216 H 0.00 0.11 -0.16 -0.55 8.40 7.81 1xxhH1 ASP 216 HA 0.01 0.03 0.29 -0.75 4.63 4.20 1xxhH1 ASP 216 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 1xxhH1 ASP 216 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1xxhH1 ALA 217 H -0.00 0.34 -0.49 -0.55 8.40 7.71 1xxhH1 ALA 217 HA -0.01 0.03 0.38 -0.75 4.34 4.00 1xxhH1 ALA 217 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 1xxhH1 LEU 218 H 0.01 0.58 -0.29 -0.55 8.37 8.13 1xxhH1 LEU 218 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1xxhH1 LEU 218 HB2 0.04 0.32 0.21 -0.04 1.64 2.17 1xxhH1 LEU 218 HB3 0.06 -0.28 -0.18 -0.04 1.64 1.20 1xxhH1 LEU 218 HG 0.10 -0.06 -0.25 -0.04 1.64 1.39 1xxhH1 LEU 218 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.86 1xxhH1 LEU 218 HD23 0.07 0.05 -0.10 -0.04 0.89 0.86 1xxhH1 SER 219 H 0.02 0.45 0.03 -0.55 8.46 8.41 1xxhH1 SER 219 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 1xxhH1 SER 219 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1xxhH1 SER 219 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1xxhH1 LEU 220 H 0.01 0.62 -0.26 -0.55 8.37 8.19 1xxhH1 LEU 220 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1xxhH1 LEU 220 HB2 -0.00 0.18 0.13 -0.04 1.64 1.90 1xxhH1 LEU 220 HB3 -0.00 -0.08 0.01 -0.04 1.64 1.53 1xxhH1 LEU 220 HG 0.00 0.27 0.08 -0.04 1.64 1.95 1xxhH1 LEU 220 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1xxhH1 LEU 220 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 1xxhH1 THR 221 H 0.00 0.46 -0.19 -0.55 8.28 8.01 1xxhH1 THR 221 HA -0.00 -0.06 0.37 -0.75 4.39 3.94 1xxhH1 THR 221 HB 0.01 0.17 0.23 -0.04 4.32 4.69 1xxhH1 THR 221 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 1xxhH1 ASP 222 H 0.02 0.38 -0.42 -0.55 8.40 7.83 1xxhH1 ASP 222 HA 0.03 0.04 0.51 -0.75 4.63 4.45 1xxhH1 ASP 222 HB2 0.02 0.19 0.15 -0.04 2.71 3.02 1xxhH1 ASP 222 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1xxhH1 GLN 223 H 0.01 0.46 -0.06 -0.55 8.47 8.33 1xxhH1 GLN 223 HA 0.01 0.04 0.42 -0.75 4.36 4.08 1xxhH1 GLN 223 HB2 0.00 0.14 0.23 -0.04 2.15 2.48 1xxhH1 GLN 223 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1xxhH1 GLN 223 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 1xxhH1 GLN 223 HG3 0.01 0.16 0.09 -0.04 2.39 2.60 1xxhH1 GLN 223 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1xxhH1 GLN 223 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.51 1xxhH1 ALA 224 H 0.01 0.48 -0.16 -0.55 8.40 8.18 1xxhH1 ALA 224 HA 0.00 0.09 0.26 -0.75 4.34 3.94 1xxhH1 ALA 224 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1xxhH1 ILE 225 H 0.02 0.42 -0.31 -0.55 8.25 7.84 1xxhH1 ILE 225 HA 0.02 -0.03 0.13 -0.75 4.18 3.55 1xxhH1 ILE 225 HB 0.02 0.15 0.11 -0.04 1.89 2.14 1xxhH1 ILE 225 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.35 1xxhH1 ILE 225 HG13 0.02 0.30 0.11 -0.04 1.21 1.60 1xxhH1 ILE 225 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 1xxhH1 ILE 225 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1xxhH1 ALA 226 H 0.01 0.42 -0.38 -0.55 8.40 7.91 1xxhH1 ALA 226 HA 0.01 0.06 0.60 -0.75 4.34 4.25 1xxhH1 ALA 226 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1xxhH1 SER 227 H 0.01 0.43 -0.03 -0.55 8.46 8.32 1xxhH1 SER 227 HA 0.00 0.15 0.77 -0.75 4.49 4.66 1xxhH1 SER 227 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1xxhH1 SER 227 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1xxhH1 GLY 228 H 0.01 0.34 -0.19 -0.55 8.43 8.04 1xxhH1 GLY 228 HA2 0.00 0.12 0.87 -0.51 4.01 4.49 1xxhH1 GLY 228 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1xxhH1 ASP 229 H 0.01 0.14 -0.42 -0.55 8.40 7.59 1xxhH1 ASP 229 HA 0.01 0.11 0.37 -0.75 4.63 4.37 1xxhH1 ASP 229 HB2 0.01 0.04 -0.27 -0.04 2.71 2.45 1xxhH1 ASP 229 HB3 0.01 -0.03 0.23 -0.04 2.70 2.87 1xxhH1 GLY 230 H 0.02 0.68 0.12 -0.55 8.43 8.70 1xxhH1 GLY 230 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 1xxhH1 GLY 230 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1xxhH1 GLN 231 H 0.02 0.56 -0.72 -0.55 8.47 7.78 1xxhH1 GLN 231 HA 0.03 0.18 0.84 -0.75 4.36 4.66 1xxhH1 GLN 231 HB2 0.01 0.22 0.16 -0.04 2.15 2.51 1xxhH1 GLN 231 HB3 0.01 -0.20 -0.07 -0.04 2.02 1.72 1xxhH1 GLN 231 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.29 1xxhH1 GLN 231 HG3 0.01 0.17 -0.02 -0.04 2.39 2.51 1xxhH1 GLN 231 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1xxhH1 GLN 231 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1xxhH1 VAL 232 H 0.05 0.53 0.04 -0.55 8.24 8.31 1xxhH1 VAL 232 HA 0.02 0.09 0.29 -0.75 4.13 3.78 1xxhH1 VAL 232 HB 0.08 -0.04 0.24 -0.04 2.12 2.36 1xxhH1 VAL 232 HG13 0.01 -0.04 0.02 -0.04 0.97 0.92 1xxhH1 VAL 232 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 1xxhH1 SER 233 H 0.02 0.94 -0.56 -0.55 8.46 8.31 1xxhH1 SER 233 HA 0.02 -0.01 0.42 -0.75 4.49 4.16 1xxhH1 SER 233 HB2 0.00 -0.12 0.06 -0.04 3.95 3.86 1xxhH1 SER 233 HB3 0.01 0.15 0.02 -0.04 3.93 4.06 1xxhH1 THR 234 H 0.01 0.18 0.23 -0.55 8.28 8.15 1xxhH1 THR 234 HA 0.01 0.06 0.46 -0.75 4.39 4.17 1xxhH1 THR 234 HB 0.00 0.04 0.02 -0.04 4.32 4.35 1xxhH1 THR 234 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1xxhH1 GLN 235 H 0.00 0.02 -0.51 -0.55 8.47 7.44 1xxhH1 GLN 235 HA -0.01 0.13 0.52 -0.75 4.36 4.25 1xxhH1 GLN 235 HB2 -0.00 0.06 -0.03 -0.04 2.15 2.14 1xxhH1 GLN 235 HB3 -0.00 0.12 0.08 -0.04 2.02 2.17 1xxhH1 GLN 235 HG2 -0.00 -0.02 -0.05 -0.04 2.40 2.29 1xxhH1 GLN 235 HG3 -0.00 -0.18 -0.01 -0.04 2.39 2.15 1xxhH1 GLN 235 HE21 -0.00 0.07 -0.00 -0.04 6.97 6.99 1xxhH1 GLN 235 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.56 1xxhH1 ALA 236 H 0.00 0.45 -0.28 -0.55 8.40 8.03 1xxhH1 ALA 236 HA -0.00 0.29 0.77 -0.75 4.34 4.65 1xxhH1 ALA 236 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1xxhH1 VAL 237 H 0.00 0.45 0.07 -0.55 8.24 8.21 1xxhH1 VAL 237 HA -0.00 0.12 0.50 -0.75 4.13 4.00 1xxhH1 VAL 237 HB 0.00 -0.09 0.11 -0.04 2.12 2.11 1xxhH1 VAL 237 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 1xxhH1 VAL 237 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 1xxhH1 SER 238 H -0.01 0.29 0.03 -0.55 8.46 8.23 1xxhH1 SER 238 HA -0.02 -0.07 0.25 -0.75 4.49 3.90 1xxhH1 SER 238 HB2 -0.02 0.06 -0.30 -0.04 3.95 3.65 1xxhH1 SER 238 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 1xxhH1 ALA 239 H -0.02 -0.06 -1.22 -0.55 8.40 6.55 1xxhH1 ALA 239 HA -0.04 0.12 0.35 -0.75 4.34 4.02 1xxhH1 ALA 239 HB3 -0.02 0.12 -0.02 -0.04 1.41 1.45 1xxhH1 MET 240 H -0.02 0.33 -0.06 -0.55 8.47 8.18 1xxhH1 MET 240 HA -0.02 0.08 0.42 -0.75 4.52 4.25 1xxhH1 MET 240 HB2 -0.01 -0.10 0.23 -0.04 2.15 2.22 1xxhH1 MET 240 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.95 1xxhH1 MET 240 HG2 -0.01 0.04 0.02 -0.04 2.63 2.64 1xxhH1 MET 240 HG3 -0.01 0.13 0.16 -0.04 2.56 2.80 1xxhH1 MET 240 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 1xxhH1 LEU 241 H -0.02 0.19 -0.03 -0.55 8.37 7.96 1xxhH1 LEU 241 HA -0.03 0.05 0.32 -0.75 4.35 3.93 1xxhH1 LEU 241 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1xxhH1 LEU 241 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.62 1xxhH1 LEU 241 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1xxhH1 LEU 241 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1xxhH1 LEU 241 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1xxhH1 GLY 242 H -0.05 0.28 -1.33 -0.55 8.43 6.78 1xxhH1 GLY 242 HA2 -0.11 0.31 0.35 -0.51 4.01 4.06 1xxhH1 GLY 242 HA3 -0.13 -0.09 0.41 -0.51 4.01 3.69 1xxhH1 THR 243 H -0.05 0.59 -0.09 -0.55 8.28 8.18 1xxhH1 THR 243 HA -0.06 0.04 0.74 -0.75 4.39 4.35 1xxhH1 THR 243 HB -0.03 -0.06 -0.02 -0.04 4.32 4.18 1xxhH1 THR 243 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1xxhH1 LEU 244 H -0.03 0.06 0.01 -0.55 8.37 7.87 1xxhH1 LEU 244 HA -0.03 0.23 0.58 -0.75 4.35 4.37 1xxhH1 LEU 244 HB2 -0.01 -0.05 -0.09 -0.04 1.64 1.45 1xxhH1 LEU 244 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 1xxhH1 LEU 244 HG -0.05 -0.05 -0.09 -0.04 1.64 1.42 1xxhH1 LEU 244 HD13 0.01 0.02 -0.12 -0.04 0.93 0.79 1xxhH1 LEU 244 HD23 -0.05 0.04 -0.18 -0.04 0.89 0.66 1xxhH1 ASP 245 H -0.01 0.17 0.13 -0.55 8.40 8.14 1xxhH1 ASP 245 HA -0.00 0.14 0.49 -0.75 4.63 4.50 1xxhH1 ASP 245 HB2 -0.00 -0.12 0.16 -0.04 2.71 2.71 1xxhH1 ASP 245 HB3 -0.00 -0.04 0.06 -0.04 2.70 2.67 1xxhH1 ASP 246 H 0.00 0.19 0.13 -0.55 8.40 8.18 1xxhH1 ASP 246 HA 0.01 0.11 0.23 -0.75 4.63 4.23 1xxhH1 ASP 246 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 1xxhH1 ASP 246 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 1xxhH1 ASP 247 H 0.00 -0.05 -0.84 -0.55 8.40 6.96 1xxhH1 ASP 247 HA 0.00 0.13 0.46 -0.75 4.63 4.47 1xxhH1 ASP 247 HB2 0.00 0.02 0.00 -0.04 2.71 2.69 1xxhH1 ASP 247 HB3 0.00 -0.09 0.07 -0.04 2.70 2.64 1xxhH1 GLN 248 H 0.00 0.06 0.04 -0.55 8.47 8.03 1xxhH1 GLN 248 HA 0.01 0.08 0.34 -0.75 4.36 4.03 1xxhH1 GLN 248 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 1xxhH1 GLN 248 HB3 0.00 0.10 0.08 -0.04 2.02 2.17 1xxhH1 GLN 248 HG2 -0.00 0.06 0.08 -0.04 2.40 2.50 1xxhH1 GLN 248 HG3 -0.00 -0.14 0.20 -0.04 2.39 2.41 1xxhH1 GLN 248 HE21 -0.01 0.14 0.01 -0.04 6.97 7.06 1xxhH1 GLN 248 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1xxhH1 ALA 249 H 0.01 0.44 -0.52 -0.55 8.40 7.79 1xxhH1 ALA 249 HA 0.02 0.10 0.37 -0.75 4.34 4.07 1xxhH1 ALA 249 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1xxhH1 LEU 250 H 0.01 0.61 -0.10 -0.55 8.37 8.34 1xxhH1 LEU 250 HA 0.01 -0.02 0.35 -0.75 4.35 3.93 1xxhH1 LEU 250 HB2 0.01 0.06 0.21 -0.04 1.64 1.88 1xxhH1 LEU 250 HB3 0.00 0.03 0.23 -0.04 1.64 1.86 1xxhH1 LEU 250 HG 0.00 0.01 -0.17 -0.04 1.64 1.44 1xxhH1 LEU 250 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1xxhH1 LEU 250 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.78 1xxhH1 SER 251 H 0.01 0.73 -0.31 -0.55 8.46 8.34 1xxhH1 SER 251 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 1xxhH1 SER 251 HB2 0.01 0.19 0.13 -0.04 3.95 4.23 1xxhH1 SER 251 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1xxhH1 LEU 252 H 0.01 0.46 -0.08 -0.55 8.37 8.22 1xxhH1 LEU 252 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 1xxhH1 LEU 252 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 1xxhH1 LEU 252 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1xxhH1 LEU 252 HG 0.03 0.06 0.08 -0.04 1.64 1.76 1xxhH1 LEU 252 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1xxhH1 LEU 252 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 1xxhH1 VAL 253 H 0.00 0.52 -0.19 -0.55 8.24 8.02 1xxhH1 VAL 253 HA -0.03 -0.01 0.32 -0.75 4.13 3.65 1xxhH1 VAL 253 HB -0.01 0.18 0.15 -0.04 2.12 2.40 1xxhH1 VAL 253 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1xxhH1 VAL 253 HG23 0.01 0.10 0.01 -0.04 0.95 1.03 1xxhH1 GLU 254 H -0.02 0.59 -0.17 -0.55 8.60 8.46 1xxhH1 GLU 254 HA -0.03 -0.02 0.44 -0.75 4.29 3.92 1xxhH1 GLU 254 HB2 -0.01 0.18 0.23 -0.04 2.09 2.46 1xxhH1 GLU 254 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 1xxhH1 GLU 254 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1xxhH1 GLU 254 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 1xxhH1 ALA 255 H -0.01 0.77 0.11 -0.55 8.40 8.72 1xxhH1 ALA 255 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 1xxhH1 ALA 255 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 1xxhH1 MET 256 H -0.04 0.46 -0.85 -0.55 8.47 7.49 1xxhH1 MET 256 HA -0.03 0.01 0.52 -0.75 4.52 4.26 1xxhH1 MET 256 HB2 -0.04 -0.05 0.00 -0.04 2.15 2.02 1xxhH1 MET 256 HB3 -0.13 0.29 0.27 -0.04 2.03 2.41 1xxhH1 MET 256 HG2 -0.06 0.02 -0.25 -0.04 2.63 2.30 1xxhH1 MET 256 HG3 0.01 -0.04 -0.06 -0.04 2.56 2.43 1xxhH1 MET 256 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 1xxhH1 VAL 257 H -0.14 0.59 0.27 -0.55 8.24 8.41 1xxhH1 VAL 257 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 1xxhH1 VAL 257 HB -0.03 0.01 0.09 -0.04 2.12 2.16 1xxhH1 VAL 257 HG13 0.08 -0.01 0.01 -0.04 0.97 1.00 1xxhH1 VAL 257 HG23 -0.26 0.06 0.07 -0.04 0.95 0.78 1xxhH1 GLU 258 H -0.03 0.59 -0.58 -0.55 8.60 8.03 1xxhH1 GLU 258 HA -0.00 0.04 0.45 -0.75 4.29 4.02 1xxhH1 GLU 258 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.05 1xxhH1 GLU 258 HB3 -0.03 -0.09 -0.01 -0.04 1.99 1.82 1xxhH1 GLU 258 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 1xxhH1 GLU 258 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.27 1xxhH1 ALA 259 H -0.14 0.73 -0.22 -0.55 8.40 8.22 1xxhH1 ALA 259 HA -0.24 0.02 0.34 -0.75 4.34 3.71 1xxhH1 ALA 259 HB3 -0.59 0.07 0.13 -0.04 1.41 0.98 1xxhH1 ASN 260 H -0.07 0.22 -0.33 -0.55 8.53 7.81 1xxhH1 ASN 260 HA -0.04 0.13 0.75 -0.75 4.76 4.84 1xxhH1 ASN 260 HB2 -0.02 -0.09 0.04 -0.04 2.88 2.77 1xxhH1 ASN 260 HB3 -0.03 0.12 -0.02 -0.04 2.79 2.82 1xxhH1 ASN 260 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1xxhH1 ASN 260 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 1xxhH1 GLY 261 H -0.03 0.37 0.04 -0.55 8.43 8.27 1xxhH1 GLY 261 HA2 -0.01 0.09 0.27 -0.51 4.01 3.85 1xxhH1 GLY 261 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1xxhH1 GLU 262 H -0.01 0.19 -0.00 -0.55 8.60 8.23 1xxhH1 GLU 262 HA 0.00 0.03 0.31 -0.75 4.29 3.87 1xxhH1 GLU 262 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 1xxhH1 GLU 262 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1xxhH1 GLU 262 HG2 0.00 -0.00 -0.11 -0.04 2.34 2.19 1xxhH1 GLU 262 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 1xxhH1 ARG 263 H -0.00 0.21 -0.44 -0.55 8.46 7.68 1xxhH1 ARG 263 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1xxhH1 ARG 263 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 1xxhH1 ARG 263 HB3 -0.01 0.22 0.06 -0.04 1.80 2.04 1xxhH1 ARG 263 HG2 0.00 -0.07 -0.02 -0.04 1.67 1.54 1xxhH1 ARG 263 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1xxhH1 ARG 263 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1xxhH1 ARG 263 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 1xxhH1 VAL 264 H 0.00 0.86 0.06 -0.55 8.24 8.61 1xxhH1 VAL 264 HA 0.01 0.04 0.54 -0.75 4.13 3.97 1xxhH1 VAL 264 HB 0.01 0.01 0.11 -0.04 2.12 2.20 1xxhH1 VAL 264 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1xxhH1 VAL 264 HG23 -0.00 0.06 -0.15 -0.04 0.95 0.81 1xxhH1 MET 265 H 0.01 0.40 -0.06 -0.55 8.47 8.28 1xxhH1 MET 265 HA 0.02 0.04 0.37 -0.75 4.52 4.20 1xxhH1 MET 265 HB2 0.00 -0.02 0.07 -0.04 2.15 2.17 1xxhH1 MET 265 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 1xxhH1 MET 265 HG2 0.01 0.07 -0.13 -0.04 2.63 2.53 1xxhH1 MET 265 HG3 0.01 0.06 -0.13 -0.04 2.56 2.45 1xxhH1 MET 265 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1xxhH1 ALA 266 H 0.02 0.14 -1.12 -0.55 8.40 6.90 1xxhH1 ALA 266 HA 0.02 0.07 0.64 -0.75 4.34 4.32 1xxhH1 ALA 266 HB3 0.01 0.10 0.09 -0.04 1.41 1.57 1xxhH1 LEU 267 H 0.03 0.48 0.02 -0.55 8.37 8.35 1xxhH1 LEU 267 HA 0.03 0.02 0.49 -0.75 4.35 4.13 1xxhH1 LEU 267 HB2 0.03 0.16 0.27 -0.04 1.64 2.06 1xxhH1 LEU 267 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1xxhH1 LEU 267 HG 0.02 0.05 0.05 -0.04 1.64 1.72 1xxhH1 LEU 267 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1xxhH1 LEU 267 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 1xxhH1 ILE 268 H 0.06 0.21 -0.55 -0.55 8.25 7.43 1xxhH1 ILE 268 HA 0.17 0.09 0.51 -0.75 4.18 4.19 1xxhH1 ILE 268 HB 0.06 0.03 0.06 -0.04 1.89 2.01 1xxhH1 ILE 268 HG12 0.12 -0.03 -0.11 -0.04 1.49 1.44 1xxhH1 ILE 268 HG13 0.06 0.33 -0.09 -0.04 1.21 1.47 1xxhH1 ILE 268 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.82 1xxhH1 ILE 268 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 1xxhH1 ASN 269 H 0.07 0.42 -0.18 -0.55 8.53 8.29 1xxhH1 ASN 269 HA 0.12 0.02 0.37 -0.75 4.76 4.51 1xxhH1 ASN 269 HB2 0.04 0.24 0.24 -0.04 2.88 3.36 1xxhH1 ASN 269 HB3 0.04 0.04 0.12 -0.04 2.79 2.96 1xxhH1 ASN 269 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1xxhH1 ASN 269 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1xxhH1 GLU 270 H 0.05 0.64 -0.15 -0.55 8.60 8.61 1xxhH1 GLU 270 HA 0.04 0.03 0.34 -0.75 4.29 3.95 1xxhH1 GLU 270 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 1xxhH1 GLU 270 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1xxhH1 GLU 270 HG2 0.02 0.01 -0.36 -0.04 2.34 1.96 1xxhH1 GLU 270 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 1xxhH1 ALA 271 H 0.07 0.30 -0.54 -0.55 8.40 7.67 1xxhH1 ALA 271 HA -0.00 0.01 0.35 -0.75 4.34 3.94 1xxhH1 ALA 271 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1xxhH1 ALA 272 H 0.17 0.53 -0.35 -0.55 8.40 8.20 1xxhH1 ALA 272 HA 0.00 -0.11 0.39 -0.75 4.34 3.87 1xxhH1 ALA 272 HB3 0.45 0.05 0.10 -0.04 1.41 1.97 1xxhH1 ALA 273 H 0.07 0.46 -0.22 -0.55 8.40 8.16 1xxhH1 ALA 273 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 1xxhH1 ALA 273 HB3 0.03 0.05 0.10 -0.04 1.41 1.54 1xxhH1 ARG 274 H -0.02 0.34 -0.83 -0.55 8.46 7.40 1xxhH1 ARG 274 HA -0.02 0.13 0.80 -0.75 4.34 4.50 1xxhH1 ARG 274 HB2 -0.04 -0.02 0.15 -0.04 1.90 1.95 1xxhH1 ARG 274 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1xxhH1 ARG 274 HG2 -0.04 0.26 0.06 -0.04 1.67 1.91 1xxhH1 ARG 274 HG3 -0.07 -0.03 -0.09 -0.04 1.67 1.43 1xxhH1 ARG 274 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.05 1xxhH1 ARG 274 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1xxhH1 GLY 275 H -0.03 0.48 -0.27 -0.55 8.43 8.06 1xxhH1 GLY 275 HA2 -0.10 -0.06 0.44 -0.51 4.01 3.79 1xxhH1 GLY 275 HA3 -0.07 -0.02 0.36 -0.51 4.01 3.77 1xxhH1 ILE 276 H -0.52 0.02 0.11 -0.55 8.25 7.32 1xxhH1 ILE 276 HA -0.31 0.30 0.82 -0.75 4.18 4.25 1xxhH1 ILE 276 HB -1.26 -0.17 -0.20 -0.04 1.89 0.22 1xxhH1 ILE 276 HG12 -0.28 0.18 -0.32 -0.04 1.49 1.02 1xxhH1 ILE 276 HG13 -0.54 -0.06 -0.14 -0.04 1.21 0.43 1xxhH1 ILE 276 HG23 -0.27 -0.02 -0.08 -0.04 0.93 0.51 1xxhH1 ILE 276 HD13 -0.45 -0.10 -0.44 -0.04 0.88 -0.15 1xxhH1 GLU 277 H -0.31 0.69 0.23 -0.55 8.60 8.67 1xxhH1 GLU 277 HA -0.26 0.17 0.86 -0.75 4.29 4.30 1xxhH1 GLU 277 HB2 -0.11 0.07 0.33 -0.04 2.09 2.34 1xxhH1 GLU 277 HB3 -0.07 -0.15 0.21 -0.04 1.99 1.93 1xxhH1 GLU 277 HG2 -0.12 0.05 -0.13 -0.04 2.34 2.10 1xxhH1 GLU 277 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.23 1xxhH1 TRP 278 H -0.85 0.32 -0.13 -0.55 7.97 6.76 1xxhH1 TRP 278 HA 0.01 0.02 0.23 -0.75 4.62 4.12 1xxhH1 TRP 278 HB2 0.01 -0.00 -0.08 -0.04 3.23 3.11 1xxhH1 TRP 278 HB3 0.01 0.11 -0.03 -0.04 3.23 3.28 1xxhH1 TRP 278 HD1 0.00 -0.00 -0.02 -0.04 7.22 7.16 1xxhH1 TRP 278 HE1 0.00 0.05 0.03 -0.04 10.20 10.24 1xxhH1 TRP 278 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.52 1xxhH1 TRP 278 HZ2 0.00 0.05 0.03 -0.04 7.44 7.48 1xxhH1 TRP 278 HZ3 0.01 0.03 -0.07 -0.04 7.13 7.05 1xxhH1 TRP 278 HH2 0.00 0.07 -0.02 -0.04 7.19 7.20 1xxhH1 GLU 279 H 0.10 0.03 -0.64 -0.55 8.60 7.55 1xxhH1 GLU 279 HA 0.10 0.13 0.54 -0.75 4.29 4.30 1xxhH1 GLU 279 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 1xxhH1 GLU 279 HB3 0.03 0.01 0.02 -0.04 1.99 2.02 1xxhH1 GLU 279 HG2 0.07 0.04 0.05 -0.04 2.34 2.46 1xxhH1 GLU 279 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1xxhH1 ALA 280 H -0.00 0.33 0.20 -0.55 8.40 8.39 1xxhH1 ALA 280 HA 0.01 -0.04 0.44 -0.75 4.34 4.00 1xxhH1 ALA 280 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1xxhH1 LEU 281 H -0.01 0.35 -0.32 -0.55 8.37 7.84 1xxhH1 LEU 281 HA 0.01 -0.08 0.28 -0.75 4.35 3.81 1xxhH1 LEU 281 HB2 -0.02 -0.02 -0.06 -0.04 1.64 1.49 1xxhH1 LEU 281 HB3 0.16 0.16 -0.07 -0.04 1.64 1.85 1xxhH1 LEU 281 HG 0.06 -0.07 -0.01 -0.04 1.64 1.58 1xxhH1 LEU 281 HD13 0.23 0.00 -0.09 -0.04 0.93 1.04 1xxhH1 LEU 281 HD23 0.14 0.02 -0.33 -0.04 0.89 0.68 1xxhH1 LEU 282 H 0.07 0.42 -0.58 -0.55 8.37 7.73 1xxhH1 LEU 282 HA 0.05 0.07 0.62 -0.75 4.35 4.33 1xxhH1 LEU 282 HB2 0.05 0.20 0.17 -0.04 1.64 2.03 1xxhH1 LEU 282 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 1xxhH1 LEU 282 HG 0.11 0.03 0.01 -0.04 1.64 1.74 1xxhH1 LEU 282 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1xxhH1 LEU 282 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1xxhH1 VAL 283 H 0.03 0.36 0.07 -0.55 8.24 8.15 1xxhH1 VAL 283 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1xxhH1 VAL 283 HB 0.02 0.03 0.28 -0.04 2.12 2.40 1xxhH1 VAL 283 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1xxhH1 VAL 283 HG23 0.02 0.07 -0.03 -0.04 0.95 0.97 1xxhH1 GLU 284 H 0.02 0.49 -0.00 -0.55 8.60 8.57 1xxhH1 GLU 284 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 1xxhH1 GLU 284 HB2 0.02 0.09 0.01 -0.04 2.09 2.17 1xxhH1 GLU 284 HB3 0.02 -0.06 -0.08 -0.04 1.99 1.84 1xxhH1 GLU 284 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 1xxhH1 GLU 284 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1xxhH1 MET 285 H 0.04 0.34 -0.38 -0.55 8.47 7.92 1xxhH1 MET 285 HA 0.05 -0.05 0.31 -0.75 4.52 4.08 1xxhH1 MET 285 HB2 0.05 0.17 0.09 -0.04 2.15 2.42 1xxhH1 MET 285 HB3 0.05 -0.02 0.00 -0.04 2.03 2.02 1xxhH1 MET 285 HG2 0.03 -0.12 0.02 -0.04 2.63 2.52 1xxhH1 MET 285 HG3 0.04 0.39 0.15 -0.04 2.56 3.10 1xxhH1 MET 285 HE3 0.06 0.05 -0.06 -0.04 2.10 2.10 1xxhH1 LEU 286 H 0.07 0.54 -0.30 -0.55 8.37 8.13 1xxhH1 LEU 286 HA 0.23 0.02 0.41 -0.75 4.35 4.26 1xxhH1 LEU 286 HB2 0.10 0.19 0.22 -0.04 1.64 2.11 1xxhH1 LEU 286 HB3 0.29 -0.08 -0.01 -0.04 1.64 1.79 1xxhH1 LEU 286 HG 0.01 0.32 0.06 -0.04 1.64 1.98 1xxhH1 LEU 286 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.73 1xxhH1 LEU 286 HD23 -0.28 -0.05 -0.06 -0.04 0.89 0.46 1xxhH1 GLY 287 H 0.10 0.51 0.01 -0.55 8.43 8.51 1xxhH1 GLY 287 HA2 0.11 0.01 0.35 -0.51 4.01 3.97 1xxhH1 GLY 287 HA3 0.08 -0.01 0.30 -0.51 4.01 3.86 1xxhH1 LEU 288 H 0.09 0.62 -0.33 -0.55 8.37 8.20 1xxhH1 LEU 288 HA 0.06 -0.06 0.48 -0.75 4.35 4.08 1xxhH1 LEU 288 HB2 0.06 0.21 0.14 -0.04 1.64 2.01 1xxhH1 LEU 288 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.58 1xxhH1 LEU 288 HG 0.04 0.10 -0.06 -0.04 1.64 1.68 1xxhH1 LEU 288 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.72 1xxhH1 LEU 288 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.83 1xxhH1 LEU 289 H 0.12 0.70 0.04 -0.55 8.37 8.68 1xxhH1 LEU 289 HA 0.07 -0.03 0.39 -0.75 4.35 4.03 1xxhH1 LEU 289 HB2 0.24 0.10 0.14 -0.04 1.64 2.09 1xxhH1 LEU 289 HB3 0.18 -0.01 0.18 -0.04 1.64 1.94 1xxhH1 LEU 289 HG 0.09 0.11 0.08 -0.04 1.64 1.88 1xxhH1 LEU 289 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.90 1xxhH1 LEU 289 HD23 0.07 -0.02 0.02 -0.04 0.89 0.91 1xxhH1 HIS 290 H 0.15 0.14 -1.30 -0.55 8.41 6.85 1xxhH1 HIS 290 HA -0.13 0.11 0.65 -0.75 4.63 4.51 1xxhH1 HIS 290 HB2 -0.05 -0.00 0.02 -0.04 3.26 3.19 1xxhH1 HIS 290 HB3 0.00 0.48 0.26 -0.04 3.20 3.90 1xxhH1 HIS 290 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.91 1xxhH1 HIS 290 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.61 1xxhH1 ARG 291 H -0.03 0.41 0.19 -0.55 8.46 8.47 1xxhH1 ARG 291 HA -0.40 0.07 0.47 -0.75 4.34 3.73 1xxhH1 ARG 291 HB2 -0.03 0.08 0.16 -0.04 1.90 2.06 1xxhH1 ARG 291 HB3 -0.08 -0.06 0.01 -0.04 1.80 1.63 1xxhH1 ARG 291 HG2 -0.14 0.03 -0.00 -0.04 1.67 1.51 1xxhH1 ARG 291 HG3 0.05 0.09 0.08 -0.04 1.67 1.85 1xxhH1 ARG 291 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1xxhH1 ARG 291 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1xxhH1 ILE 292 H -0.04 0.51 -0.21 -0.55 8.25 7.96 1xxhH1 ILE 292 HA -0.03 0.03 0.37 -0.75 4.18 3.80 1xxhH1 ILE 292 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 1xxhH1 ILE 292 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.40 1xxhH1 ILE 292 HG13 0.01 0.27 0.04 -0.04 1.21 1.49 1xxhH1 ILE 292 HG23 0.01 0.01 -0.16 -0.04 0.93 0.76 1xxhH1 ILE 292 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1xxhH1 ALA 293 H -0.07 0.32 -0.43 -0.55 8.40 7.67 1xxhH1 ALA 293 HA -0.03 0.13 0.56 -0.75 4.34 4.24 1xxhH1 ALA 293 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 1xxhH1 MET 294 H -0.16 0.07 -0.58 -0.55 8.47 7.26 1xxhH1 MET 294 HA -0.11 0.08 0.57 -0.75 4.52 4.30 1xxhH1 MET 294 HB2 -0.25 -0.06 0.33 -0.04 2.15 2.12 1xxhH1 MET 294 HB3 -0.15 -0.06 0.03 -0.04 2.03 1.80 1xxhH1 MET 294 HG2 -0.49 0.18 -0.06 -0.04 2.63 2.22 1xxhH1 MET 294 HG3 -0.81 -0.11 -0.12 -0.04 2.56 1.48 1xxhH1 MET 294 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1xxhH1 VAL 295 H -0.07 0.51 -0.11 -0.55 8.24 8.02 1xxhH1 VAL 295 HA -0.04 0.22 0.55 -0.75 4.13 4.12 1xxhH1 VAL 295 HB -0.03 0.11 0.07 -0.04 2.12 2.23 1xxhH1 VAL 295 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.98 1xxhH1 VAL 295 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.88 1xxhH1 GLN 296 H -0.04 0.14 -0.62 -0.55 8.47 7.41 1xxhH1 GLN 296 HA -0.01 0.16 0.55 -0.75 4.36 4.31 1xxhH1 GLN 296 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 1xxhH1 GLN 296 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1xxhH1 GLN 296 HG2 -0.00 0.25 0.15 -0.04 2.40 2.75 1xxhH1 GLN 296 HG3 -0.01 0.42 0.24 -0.04 2.39 3.00 1xxhH1 GLN 296 HE21 0.02 0.16 0.02 -0.04 6.97 7.13 1xxhH1 GLN 296 HE22 0.01 0.48 0.14 -0.04 7.69 8.28 1xxhH1 LEU 297 H -0.03 0.04 -0.53 -0.55 8.37 7.30 1xxhH1 LEU 297 HA -0.01 0.17 0.82 -0.75 4.35 4.57 1xxhH1 LEU 297 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 1xxhH1 LEU 297 HB3 -0.03 0.05 0.10 -0.04 1.64 1.73 1xxhH1 LEU 297 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 1xxhH1 LEU 297 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1xxhH1 LEU 297 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1xxhH1 SER 298 H -0.03 0.31 -0.03 -0.55 8.46 8.17 1xxhH1 SER 298 HA -0.01 0.21 0.76 -0.75 4.49 4.70 1xxhH1 SER 298 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.85 1xxhH1 SER 298 HB3 -0.01 0.06 -0.09 -0.04 3.93 3.85 1xxhH1 PRO 299 HA -0.01 0.10 0.51 -0.51 4.44 4.52 1xxhH1 PRO 299 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1xxhH1 PRO 299 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 1xxhH1 PRO 299 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1xxhH1 PRO 299 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1xxhH1 PRO 299 HD2 -0.01 0.10 0.17 -0.04 3.68 3.89 1xxhH1 PRO 299 HD3 -0.01 0.24 -0.03 -0.04 3.65 3.82 1xxhH1 ALA 300 H -0.01 0.05 -0.80 -0.55 8.40 7.09 1xxhH1 ALA 300 HA -0.01 0.13 0.56 -0.75 4.34 4.27 1xxhH1 ALA 300 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1xxhH1 ALA 301 H -0.02 0.18 -0.53 -0.55 8.40 7.48 1xxhH1 ALA 301 HA -0.02 0.06 0.52 -0.75 4.34 4.14 1xxhH1 ALA 301 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.29 1xxhH1 LEU 302 H -0.02 0.09 -0.01 -0.55 8.37 7.88 1xxhH1 LEU 302 HA -0.01 -0.12 0.30 -0.75 4.35 3.76 1xxhH1 LEU 302 HB2 -0.01 0.09 -0.01 -0.04 1.64 1.67 1xxhH1 LEU 302 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.55 1xxhH1 LEU 302 HG -0.02 0.03 0.07 -0.04 1.64 1.68 1xxhH1 LEU 302 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1xxhH1 LEU 302 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 1xxhH1 GLY 303 H 0.00 -0.04 0.12 -0.55 8.43 7.97 1xxhH1 GLY 303 HA2 0.01 0.30 0.67 -0.51 4.01 4.48 1xxhH1 GLY 303 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 1xxhH1 ASN 304 H 0.01 0.16 0.15 -0.55 8.53 8.31 1xxhH1 ASN 304 HA 0.00 0.20 0.39 -0.75 4.76 4.60 1xxhH1 ASN 304 HB2 0.01 -0.05 0.21 -0.04 2.88 3.01 1xxhH1 ASN 304 HB3 0.00 0.01 0.04 -0.04 2.79 2.81 1xxhH1 ASN 304 HD21 0.01 0.07 0.04 -0.04 7.03 7.11 1xxhH1 ASN 304 HD22 0.01 -0.05 0.09 -0.04 7.74 7.75 1xxhH1 ASP 305 H 0.01 0.12 0.01 -0.55 8.40 7.99 1xxhH1 ASP 305 HA 0.00 0.14 0.41 -0.75 4.63 4.42 1xxhH1 ASP 305 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 1xxhH1 ASP 305 HB3 0.01 0.03 -0.07 -0.04 2.70 2.62 1xxhH1 MET 306 H 0.01 0.12 -0.82 -0.55 8.47 7.23 1xxhH1 MET 306 HA 0.01 -0.03 0.27 -0.75 4.52 4.01 1xxhH1 MET 306 HB2 0.00 0.49 0.02 -0.04 2.15 2.62 1xxhH1 MET 306 HB3 0.00 0.00 0.04 -0.04 2.03 2.03 1xxhH1 MET 306 HG2 0.01 -0.08 -0.03 -0.04 2.63 2.49 1xxhH1 MET 306 HG3 0.01 -0.12 0.08 -0.04 2.56 2.49 1xxhH1 MET 306 HE3 0.01 0.02 -0.01 -0.04 2.10 2.08 1xxhH1 ALA 307 H 0.00 0.37 -0.64 -0.55 8.40 7.58 1xxhH1 ALA 307 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1xxhH1 ALA 307 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1xxhH1 ALA 308 H -0.00 0.28 -0.09 -0.55 8.40 8.04 1xxhH1 ALA 308 HA -0.00 0.06 0.34 -0.75 4.34 3.98 1xxhH1 ALA 308 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1xxhH1 ILE 309 H 0.00 0.21 -0.26 -0.55 8.25 7.66 1xxhH1 ILE 309 HA 0.00 0.20 0.94 -0.75 4.18 4.57 1xxhH1 ILE 309 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1xxhH1 ILE 309 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.42 1xxhH1 ILE 309 HG13 0.00 0.07 -0.30 -0.04 1.21 0.94 1xxhH1 ILE 309 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 1xxhH1 ILE 309 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1xxhH1 GLU 310 H 0.00 0.41 -0.05 -0.55 8.60 8.41 1xxhH1 GLU 310 HA -0.00 -0.07 0.32 -0.75 4.29 3.79 1xxhH1 GLU 310 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.97 1xxhH1 GLU 310 HB3 -0.00 0.13 0.13 -0.04 1.99 2.21 1xxhH1 GLU 310 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.14 1xxhH1 GLU 310 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 1xxhH1 LEU 311 H -0.00 0.14 -0.56 -0.55 8.37 7.40 1xxhH1 LEU 311 HA -0.00 0.08 0.41 -0.75 4.35 4.09 1xxhH1 LEU 311 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 1xxhH1 LEU 311 HB3 0.00 -0.08 0.15 -0.04 1.64 1.67 1xxhH1 LEU 311 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1xxhH1 LEU 311 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 1xxhH1 LEU 311 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1xxhH1 ARG 312 H 0.00 0.15 0.10 -0.55 8.46 8.15 1xxhH1 ARG 312 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1xxhH1 ARG 312 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 1xxhH1 ARG 312 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 1xxhH1 ARG 312 HG2 0.00 0.04 0.05 -0.04 1.67 1.72 1xxhH1 ARG 312 HG3 0.00 -0.05 0.13 -0.04 1.67 1.70 1xxhH1 ARG 312 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1xxhH1 ARG 312 HD3 0.00 -0.02 0.10 -0.04 3.22 3.26 1xxhH1 MET 313 H 0.00 0.41 -0.54 -0.55 8.47 7.80 1xxhH1 MET 313 HA 0.00 0.01 0.36 -0.75 4.52 4.14 1xxhH1 MET 313 HB2 -0.00 0.15 0.06 -0.04 2.15 2.32 1xxhH1 MET 313 HB3 -0.00 -0.02 -0.05 -0.04 2.03 1.92 1xxhH1 MET 313 HG2 0.00 0.05 -0.27 -0.04 2.63 2.37 1xxhH1 MET 313 HG3 0.00 -0.06 -0.13 -0.04 2.56 2.33 1xxhH1 MET 313 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1xxhH1 ARG 314 H -0.00 0.64 0.11 -0.55 8.46 8.66 1xxhH1 ARG 314 HA -0.00 0.00 0.40 -0.75 4.34 3.99 1xxhH1 ARG 314 HB2 -0.00 0.11 0.16 -0.04 1.90 2.12 1xxhH1 ARG 314 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1xxhH1 ARG 314 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1xxhH1 ARG 314 HG3 -0.00 0.04 0.16 -0.04 1.67 1.82 1xxhH1 ARG 314 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1xxhH1 ARG 314 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1xxhH1 GLU 315 H 0.00 0.36 -0.59 -0.55 8.60 7.83 1xxhH1 GLU 315 HA 0.00 0.05 0.42 -0.75 4.29 4.01 1xxhH1 GLU 315 HB2 0.00 -0.00 -0.02 -0.04 2.09 2.03 1xxhH1 GLU 315 HB3 0.00 0.14 0.13 -0.04 1.99 2.22 1xxhH1 GLU 315 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.21 1xxhH1 GLU 315 HG3 0.01 0.01 -0.17 -0.04 2.34 2.14 1xxhH1 LEU 316 H 0.01 0.54 0.04 -0.55 8.37 8.42 1xxhH1 LEU 316 HA 0.02 0.02 0.47 -0.75 4.35 4.11 1xxhH1 LEU 316 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1xxhH1 LEU 316 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1xxhH1 LEU 316 HG 0.00 0.33 0.17 -0.04 1.64 2.10 1xxhH1 LEU 316 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1xxhH1 LEU 316 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1xxhH1 ALA 317 H 0.00 0.48 -0.09 -0.55 8.40 8.25 1xxhH1 ALA 317 HA 0.01 0.04 0.31 -0.75 4.34 3.94 1xxhH1 ALA 317 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 1xxhH1 ARG 318 H 0.01 0.25 -0.61 -0.55 8.46 7.55 1xxhH1 ARG 318 HA 0.01 0.17 0.84 -0.75 4.34 4.60 1xxhH1 ARG 318 HB2 0.01 -0.07 0.07 -0.04 1.90 1.86 1xxhH1 ARG 318 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1xxhH1 ARG 318 HG2 0.00 0.31 0.23 -0.04 1.67 2.17 1xxhH1 ARG 318 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 1xxhH1 ARG 318 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xxhH1 ARG 318 HD3 0.00 -0.09 -0.03 -0.04 3.22 3.07 1xxhH1 THR 319 H 0.02 0.27 -0.02 -0.55 8.28 7.99 1xxhH1 THR 319 HA 0.02 0.13 0.84 -0.75 4.39 4.62 1xxhH1 THR 319 HB 0.02 -0.06 0.08 -0.04 4.32 4.31 1xxhH1 THR 319 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.19 1xxhH1 ILE 320 H 0.03 0.65 0.03 -0.55 8.25 8.40 1xxhH1 ILE 320 HA 0.05 0.19 0.97 -0.75 4.18 4.64 1xxhH1 ILE 320 HB 0.06 -0.00 0.07 -0.04 1.89 1.97 1xxhH1 ILE 320 HG12 0.06 0.06 -0.10 -0.04 1.49 1.47 1xxhH1 ILE 320 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.10 1xxhH1 ILE 320 HG23 0.15 -0.01 -0.04 -0.04 0.93 0.99 1xxhH1 ILE 320 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1xxhH1 PRO 321 HA 0.01 0.21 0.40 -0.51 4.44 4.56 1xxhH1 PRO 321 HB2 0.00 -0.20 0.13 -0.04 2.28 2.17 1xxhH1 PRO 321 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 1xxhH1 PRO 321 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1xxhH1 PRO 321 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1xxhH1 PRO 321 HD2 0.04 0.02 0.22 -0.04 3.68 3.91 1xxhH1 PRO 321 HD3 0.04 0.39 0.26 -0.04 3.65 4.30 1xxhH1 PRO 322 HA 0.02 0.08 0.50 -0.51 4.44 4.52 1xxhH1 PRO 322 HB2 -0.00 0.00 0.10 -0.04 2.28 2.34 1xxhH1 PRO 322 HB3 -0.00 0.11 0.17 -0.04 2.02 2.26 1xxhH1 PRO 322 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 1xxhH1 PRO 322 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1xxhH1 PRO 322 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1xxhH1 PRO 322 HD3 0.01 0.29 0.21 -0.04 3.65 4.11 1xxhH1 THR 323 H -0.00 0.06 -0.62 -0.55 8.28 7.16 1xxhH1 THR 323 HA -0.02 0.13 0.53 -0.75 4.39 4.28 1xxhH1 THR 323 HB -0.02 0.01 0.03 -0.04 4.32 4.29 1xxhH1 THR 323 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1xxhH1 ASP 324 H -0.02 0.35 -0.09 -0.55 8.40 8.10 1xxhH1 ASP 324 HA -0.24 0.14 0.65 -0.75 4.63 4.44 1xxhH1 ASP 324 HB2 0.08 0.11 0.05 -0.04 2.71 2.90 1xxhH1 ASP 324 HB3 -0.23 0.02 0.09 -0.04 2.70 2.55 1xxhH1 ILE 325 H 0.05 0.37 -0.10 -0.55 8.25 8.02 1xxhH1 ILE 325 HA 0.33 0.05 0.42 -0.75 4.18 4.22 1xxhH1 ILE 325 HB 0.05 0.06 0.07 -0.04 1.89 2.03 1xxhH1 ILE 325 HG12 0.14 -0.07 -0.02 -0.04 1.49 1.50 1xxhH1 ILE 325 HG13 0.11 0.12 -0.07 -0.04 1.21 1.33 1xxhH1 ILE 325 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.89 1xxhH1 ILE 325 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.70 1xxhH1 GLN 326 H 0.00 0.27 -0.51 -0.55 8.47 7.69 1xxhH1 GLN 326 HA 0.09 0.08 0.60 -0.75 4.36 4.38 1xxhH1 GLN 326 HB2 -0.00 0.15 0.07 -0.04 2.15 2.33 1xxhH1 GLN 326 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1xxhH1 GLN 326 HG2 0.00 0.12 0.05 -0.04 2.40 2.53 1xxhH1 GLN 326 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 1xxhH1 GLN 326 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 1xxhH1 GLN 326 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1xxhH1 LEU 327 H -0.11 0.23 -0.34 -0.55 8.37 7.60 1xxhH1 LEU 327 HA -0.07 0.05 0.52 -0.75 4.35 4.10 1xxhH1 LEU 327 HB2 -0.15 0.01 0.13 -0.04 1.64 1.59 1xxhH1 LEU 327 HB3 -0.31 0.06 0.28 -0.04 1.64 1.64 1xxhH1 LEU 327 HG -0.67 0.01 -0.23 -0.04 1.64 0.71 1xxhH1 LEU 327 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1xxhH1 LEU 327 HD23 -0.28 0.02 0.07 -0.04 0.89 0.66 1xxhH1 TYR 328 H -0.09 0.44 -0.11 -0.55 8.29 7.97 1xxhH1 TYR 328 HA 0.04 0.10 0.51 -0.75 4.56 4.45 1xxhH1 TYR 328 HB2 0.07 0.05 0.13 -0.04 3.06 3.27 1xxhH1 TYR 328 HB3 0.07 -0.04 0.01 -0.04 2.98 2.97 1xxhH1 TYR 328 HD2 0.05 -0.07 -0.11 -0.04 7.15 6.98 1xxhH1 TYR 328 HE2 0.05 0.05 -0.05 -0.04 6.85 6.86 1xxhH1 TYR 329 H 0.27 0.49 -0.14 -0.55 8.29 8.36 1xxhH1 TYR 329 HA 0.08 0.03 0.39 -0.75 4.56 4.31 1xxhH1 TYR 329 HB2 0.07 0.15 0.15 -0.04 3.06 3.39 1xxhH1 TYR 329 HB3 0.04 0.02 0.17 -0.04 2.98 3.17 1xxhH1 TYR 329 HD2 0.04 0.03 -0.06 -0.04 7.15 7.13 1xxhH1 TYR 329 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 1xxhH1 GLN 330 H 0.14 0.52 -0.21 -0.55 8.47 8.37 1xxhH1 GLN 330 HA -0.11 -0.03 0.49 -0.75 4.36 3.95 1xxhH1 GLN 330 HB2 0.07 0.02 0.14 -0.04 2.15 2.33 1xxhH1 GLN 330 HB3 0.01 0.16 0.15 -0.04 2.02 2.30 1xxhH1 GLN 330 HG2 -0.05 0.03 -0.16 -0.04 2.40 2.18 1xxhH1 GLN 330 HG3 -0.03 -0.11 0.06 -0.04 2.39 2.26 1xxhH1 GLN 330 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 1xxhH1 GLN 330 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 1xxhH1 THR 331 H 0.01 0.45 -0.37 -0.55 8.28 7.82 1xxhH1 THR 331 HA -0.06 0.00 0.40 -0.75 4.39 3.98 1xxhH1 THR 331 HB 0.08 0.07 0.17 -0.04 4.32 4.61 1xxhH1 THR 331 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.16 1xxhH1 LEU 332 H -0.03 0.39 -0.45 -0.55 8.37 7.73 1xxhH1 LEU 332 HA -0.02 0.09 0.63 -0.75 4.35 4.30 1xxhH1 LEU 332 HB2 -0.05 0.13 0.15 -0.04 1.64 1.82 1xxhH1 LEU 332 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1xxhH1 LEU 332 HG 0.07 0.17 -0.00 -0.04 1.64 1.84 1xxhH1 LEU 332 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.82 1xxhH1 LEU 332 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1xxhH1 LEU 333 H -0.26 0.55 0.05 -0.55 8.37 8.17 1xxhH1 LEU 333 HA -0.15 0.04 0.50 -0.75 4.35 3.98 1xxhH1 LEU 333 HB2 -0.54 0.06 0.11 -0.04 1.64 1.23 1xxhH1 LEU 333 HB3 -0.22 0.03 0.14 -0.04 1.64 1.55 1xxhH1 LEU 333 HG -0.09 -0.05 -0.13 -0.04 1.64 1.34 1xxhH1 LEU 333 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.77 1xxhH1 LEU 333 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1xxhH1 ILE 334 H -0.10 0.61 -0.04 -0.55 8.25 8.16 1xxhH1 ILE 334 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 1xxhH1 ILE 334 HB -0.07 0.16 0.09 -0.04 1.89 2.04 1xxhH1 ILE 334 HG12 -0.06 -0.08 0.04 -0.04 1.49 1.36 1xxhH1 ILE 334 HG13 -0.07 0.07 0.14 -0.04 1.21 1.30 1xxhH1 ILE 334 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1xxhH1 ILE 334 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 1xxhH1 GLY 335 H -0.05 0.32 -0.54 -0.55 8.43 7.62 1xxhH1 GLY 335 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1xxhH1 GLY 335 HA3 -0.01 0.11 0.28 -0.51 4.01 3.88 1xxhH1 ARG 336 H -0.03 0.41 -0.40 -0.55 8.46 7.88 1xxhH1 ARG 336 HA 0.02 -0.02 0.45 -0.75 4.34 4.04 1xxhH1 ARG 336 HB2 -0.02 0.06 0.16 -0.04 1.90 2.06 1xxhH1 ARG 336 HB3 -0.02 0.16 0.14 -0.04 1.80 2.03 1xxhH1 ARG 336 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1xxhH1 ARG 336 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 1xxhH1 ARG 336 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1xxhH1 ARG 336 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xxhH1 LYS 337 H -0.02 0.36 -0.28 -0.55 8.42 7.93 1xxhH1 LYS 337 HA 0.03 0.02 0.48 -0.75 4.32 4.09 1xxhH1 LYS 337 HB2 -0.04 0.23 0.19 -0.04 1.87 2.21 1xxhH1 LYS 337 HB3 -0.04 -0.04 -0.05 -0.04 1.79 1.62 1xxhH1 LYS 337 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1xxhH1 LYS 337 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.39 1xxhH1 LYS 337 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1xxhH1 LYS 337 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1xxhH1 LYS 337 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xxhH1 LYS 337 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1xxhH1 GLU 338 H -0.01 0.39 -0.19 -0.55 8.60 8.25 1xxhH1 GLU 338 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1xxhH1 GLU 338 HB2 0.00 0.10 0.00 -0.04 2.09 2.16 1xxhH1 GLU 338 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.87 1xxhH1 GLU 338 HG2 -0.06 -0.06 -0.02 -0.04 2.34 2.15 1xxhH1 GLU 338 HG3 -0.04 0.37 0.10 -0.04 2.34 2.74 1xxhH1 LEU 339 H 0.05 0.30 -0.39 -0.55 8.37 7.78 1xxhH1 LEU 339 HA 0.04 -0.09 0.28 -0.75 4.35 3.83 1xxhH1 LEU 339 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 1xxhH1 LEU 339 HB3 0.06 0.12 0.07 -0.04 1.64 1.85 1xxhH1 LEU 339 HG 0.07 -0.07 -0.12 -0.04 1.64 1.48 1xxhH1 LEU 339 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 1xxhH1 LEU 339 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1xxhH1 PRO 340 HA 0.00 0.01 0.49 -0.51 4.44 4.43 1xxhH1 PRO 340 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 1xxhH1 PRO 340 HB3 -0.09 -0.04 0.07 -0.04 2.02 1.93 1xxhH1 PRO 340 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 1xxhH1 PRO 340 HG3 0.03 -0.06 0.03 -0.04 2.03 1.99 1xxhH1 PRO 340 HD2 0.16 0.42 -0.13 -0.04 3.68 4.09 1xxhH1 PRO 340 HD3 0.07 0.13 0.04 -0.04 3.65 3.86 1xxhH1 TYR 341 H 0.39 0.32 -0.25 -0.55 8.29 8.20 1xxhH1 TYR 341 HA -0.00 0.11 0.67 -0.75 4.56 4.58 1xxhH1 TYR 341 HB2 -0.01 0.04 0.05 -0.04 3.06 3.11 1xxhH1 TYR 341 HB3 -0.01 -0.06 0.15 -0.04 2.98 3.02 1xxhH1 TYR 341 HD2 -0.00 0.05 0.02 -0.04 7.15 7.17 1xxhH1 TYR 341 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1xxhH1 ALA 342 H 0.08 0.40 -0.43 -0.55 8.40 7.90 1xxhH1 ALA 342 HA 0.03 0.11 0.57 -0.75 4.34 4.29 1xxhH1 ALA 342 HB3 0.01 0.00 -0.03 -0.04 1.41 1.34 1xxhH1 PRO 343 HA -0.00 0.11 0.31 -0.51 4.44 4.35 1xxhH1 PRO 343 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 1xxhH1 PRO 343 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 1xxhH1 PRO 343 HG2 -0.03 -0.04 -0.04 -0.04 2.03 1.88 1xxhH1 PRO 343 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1xxhH1 PRO 343 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 1xxhH1 PRO 343 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1xxhH1 ASP 344 H -0.03 0.10 -1.04 -0.55 8.40 6.87 1xxhH1 ASP 344 HA -0.04 0.09 0.46 -0.75 4.63 4.39 1xxhH1 ASP 344 HB2 -0.05 0.32 0.08 -0.04 2.71 3.02 1xxhH1 ASP 344 HB3 -0.08 -0.09 -0.16 -0.04 2.70 2.34 1xxhH1 ARG 345 H -0.03 0.23 0.12 -0.55 8.46 8.22 1xxhH1 ARG 345 HA -0.02 0.18 0.37 -0.75 4.34 4.12 1xxhH1 ARG 345 HB2 0.06 -0.03 0.16 -0.04 1.90 2.05 1xxhH1 ARG 345 HB3 0.20 -0.04 -0.01 -0.04 1.80 1.92 1xxhH1 ARG 345 HG2 0.04 0.10 0.08 -0.04 1.67 1.85 1xxhH1 ARG 345 HG3 0.10 0.03 0.06 -0.04 1.67 1.82 1xxhH1 ARG 345 HD2 0.17 -0.08 -0.01 -0.04 3.22 3.26 1xxhH1 ARG 345 HD3 0.11 -0.00 -0.02 -0.04 3.22 3.27 1xxhH1 ARG 346 H -0.45 0.11 -0.13 -0.55 8.46 7.44 1xxhH1 ARG 346 HA -1.50 0.08 0.47 -0.75 4.34 2.64 1xxhH1 ARG 346 HB2 -1.69 0.04 0.07 -0.04 1.90 0.28 1xxhH1 ARG 346 HB3 -0.58 -0.02 0.06 -0.04 1.80 1.22 1xxhH1 ARG 346 HG2 -0.54 0.01 -0.41 -0.04 1.67 0.70 1xxhH1 ARG 346 HG3 -1.36 -0.01 -0.05 -0.04 1.67 0.21 1xxhH1 ARG 346 HD2 -0.37 0.02 -0.03 -0.04 3.22 2.80 1xxhH1 ARG 346 HD3 -0.27 0.01 -0.05 -0.04 3.22 2.87 1xxhH1 MET 347 H -0.27 0.04 -0.23 -0.55 8.47 7.46 1xxhH1 MET 347 HA -0.17 0.03 0.33 -0.75 4.52 3.96 1xxhH1 MET 347 HB2 -0.12 -0.04 0.03 -0.04 2.15 1.98 1xxhH1 MET 347 HB3 -0.10 0.11 0.02 -0.04 2.03 2.03 1xxhH1 MET 347 HG2 -0.06 -0.00 -0.13 -0.04 2.63 2.40 1xxhH1 MET 347 HG3 -0.08 -0.01 0.01 -0.04 2.56 2.44 1xxhH1 MET 347 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 1xxhH1 GLY 348 H -0.11 0.64 -0.20 -0.55 8.43 8.21 1xxhH1 GLY 348 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 1xxhH1 GLY 348 HA3 -0.03 0.13 0.23 -0.51 4.01 3.83 1xxhH1 VAL 349 H -0.09 0.37 -0.13 -0.55 8.24 7.84 1xxhH1 VAL 349 HA 0.02 0.04 0.32 -0.75 4.13 3.76 1xxhH1 VAL 349 HB -0.06 0.09 0.10 -0.04 2.12 2.20 1xxhH1 VAL 349 HG13 0.16 -0.03 -0.09 -0.04 0.97 0.97 1xxhH1 VAL 349 HG23 0.17 0.05 0.09 -0.04 0.95 1.22 1xxhH1 GLU 350 H -0.12 0.40 -0.46 -0.55 8.60 7.88 1xxhH1 GLU 350 HA -0.03 0.00 0.43 -0.75 4.29 3.94 1xxhH1 GLU 350 HB2 -0.09 0.21 0.22 -0.04 2.09 2.38 1xxhH1 GLU 350 HB3 -0.06 -0.07 0.00 -0.04 1.99 1.83 1xxhH1 GLU 350 HG2 -0.11 -0.07 -0.05 -0.04 2.34 2.06 1xxhH1 GLU 350 HG3 -0.25 0.36 -0.05 -0.04 2.34 2.36 1xxhH1 MET 351 H -0.05 0.71 0.15 -0.55 8.47 8.74 1xxhH1 MET 351 HA -0.01 -0.03 0.36 -0.75 4.52 4.09 1xxhH1 MET 351 HB2 -0.03 0.02 0.12 -0.04 2.15 2.22 1xxhH1 MET 351 HB3 -0.02 0.08 0.08 -0.04 2.03 2.13 1xxhH1 MET 351 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.56 1xxhH1 MET 351 HG3 0.00 -0.01 -0.05 -0.04 2.56 2.46 1xxhH1 MET 351 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1xxhH1 THR 352 H -0.01 0.74 -0.30 -0.55 8.28 8.16 1xxhH1 THR 352 HA 0.00 0.01 0.40 -0.75 4.39 4.05 1xxhH1 THR 352 HB 0.01 0.12 0.07 -0.04 4.32 4.48 1xxhH1 THR 352 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1xxhH1 LEU 353 H 0.02 0.50 -0.32 -0.55 8.37 8.02 1xxhH1 LEU 353 HA 0.05 0.06 0.63 -0.75 4.35 4.34 1xxhH1 LEU 353 HB2 0.02 0.17 0.20 -0.04 1.64 1.99 1xxhH1 LEU 353 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.48 1xxhH1 LEU 353 HG 0.04 0.09 -0.03 -0.04 1.64 1.70 1xxhH1 LEU 353 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1xxhH1 LEU 353 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1xxhH1 LEU 354 H 0.02 0.50 0.00 -0.55 8.37 8.34 1xxhH1 LEU 354 HA 0.04 0.00 0.39 -0.75 4.35 4.02 1xxhH1 LEU 354 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 1xxhH1 LEU 354 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1xxhH1 LEU 354 HG 0.01 -0.05 -0.01 -0.04 1.64 1.55 1xxhH1 LEU 354 HD13 -0.01 0.09 -0.23 -0.04 0.93 0.75 1xxhH1 LEU 354 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1xxhH1 ARG 355 H 0.05 0.26 -0.74 -0.55 8.46 7.48 1xxhH1 ARG 355 HA 0.12 0.06 0.51 -0.75 4.34 4.29 1xxhH1 ARG 355 HB2 0.03 0.15 0.12 -0.04 1.90 2.15 1xxhH1 ARG 355 HB3 0.03 0.06 0.10 -0.04 1.80 1.95 1xxhH1 ARG 355 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 1xxhH1 ARG 355 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.61 1xxhH1 ARG 355 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 1xxhH1 ARG 355 HD3 -0.19 -0.03 -0.04 -0.04 3.22 2.92 1xxhH1 ALA 356 H 0.10 0.35 -0.02 -0.55 8.40 8.29 1xxhH1 ALA 356 HA 0.19 0.05 0.21 -0.75 4.34 4.04 1xxhH1 ALA 356 HB3 0.24 0.02 0.05 -0.04 1.41 1.68 1xxhH1 LEU 357 H 0.13 0.13 -1.01 -0.55 8.37 7.07 1xxhH1 LEU 357 HA 0.17 0.17 0.71 -0.75 4.35 4.63 1xxhH1 LEU 357 HB2 0.06 0.00 -0.00 -0.04 1.64 1.66 1xxhH1 LEU 357 HB3 0.06 0.07 0.06 -0.04 1.64 1.79 1xxhH1 LEU 357 HG 0.02 0.03 -0.12 -0.04 1.64 1.52 1xxhH1 LEU 357 HD13 -0.06 0.08 0.07 -0.04 0.93 0.98 1xxhH1 LEU 357 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 1xxhH1 ALA 358 H 0.13 0.44 0.09 -0.55 8.40 8.51 1xxhH1 ALA 358 HA 0.03 -0.07 0.61 -0.75 4.34 4.16 1xxhH1 ALA 358 HB3 0.10 0.00 0.21 -0.04 1.41 1.68 1xxhH1 PHE 359 H 0.27 0.35 -0.48 -0.55 8.34 7.93 1xxhH1 PHE 359 HA 0.03 0.18 0.76 -0.75 4.62 4.84 1xxhH1 PHE 359 HB2 0.03 0.08 -0.12 -0.04 3.15 3.11 1xxhH1 PHE 359 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 1xxhH1 PHE 359 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.14 1xxhH1 PHE 359 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.26 1xxhH1 PHE 359 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.20 1xxhH1 HIS 360 H 0.23 0.27 -0.52 -0.55 8.41 7.84 1xxhH1 HIS 360 HA 0.18 0.10 0.41 -0.75 4.63 4.57 1xxhH1 HIS 360 HB2 0.11 0.08 0.22 -0.04 3.26 3.63 1xxhH1 HIS 360 HB3 0.07 -0.05 -0.44 -0.04 3.20 2.74 1xxhH1 HIS 360 HD2 0.25 0.04 0.01 -0.04 6.97 7.23 1xxhH1 HIS 360 HE1 0.09 0.05 0.06 -0.04 7.75 7.91 1xxhH1 PRO 361 HA -0.06 0.12 0.44 -0.51 4.44 4.44 1xxhH1 PRO 361 HB2 -0.12 -0.02 0.01 -0.04 2.28 2.11 1xxhH1 PRO 361 HB3 -0.17 0.01 0.12 -0.04 2.02 1.95 1xxhH1 PRO 361 HG2 -0.32 -0.02 0.13 -0.04 2.03 1.77 1xxhH1 PRO 361 HG3 -0.39 -0.06 0.12 -0.04 2.03 1.66 1xxhH1 PRO 361 HD2 -0.49 0.10 0.24 -0.04 3.68 3.49 1xxhH1 PRO 361 HD3 -0.32 0.17 0.21 -0.04 3.65 3.67 1xxhH1 ARG 362 H -0.34 0.05 -0.15 -0.55 8.46 7.47 1xxhH1 ARG 362 HA 0.04 0.15 0.78 -0.75 4.34 4.55 1xxhH1 ARG 362 HB2 0.29 0.04 0.10 -0.04 1.90 2.29 1xxhH1 ARG 362 HB3 0.12 0.00 0.02 -0.04 1.80 1.90 1xxhH1 ARG 362 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.53 1xxhH1 ARG 362 HG3 0.09 0.04 0.04 -0.04 1.67 1.80 1xxhH1 ARG 362 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1xxhH1 ARG 362 HD3 0.02 0.08 0.00 -0.04 3.22 3.29 1xxhH1 MET 363 H 0.98 0.04 -0.13 -0.55 8.47 8.80 1xxhH1 MET 363 HA 0.09 0.19 0.79 -0.75 4.52 4.84 1xxhH1 MET 363 HB2 0.04 -0.01 0.11 -0.04 2.15 2.24 1xxhH1 MET 363 HB3 0.02 0.04 0.08 -0.04 2.03 2.13 1xxhH1 MET 363 HG2 0.05 0.02 -0.01 -0.04 2.63 2.64 1xxhH1 MET 363 HG3 0.10 -0.04 -0.77 -0.04 2.56 1.82 1xxhH1 MET 363 HE3 0.06 -0.02 -0.04 -0.04 2.10 2.05 1xxhH1 PRO 364 HA 0.09 0.26 0.50 -0.51 4.44 4.77 1xxhH1 PRO 364 HB2 -0.02 -0.04 -0.12 -0.04 2.28 2.06 1xxhH1 PRO 364 HB3 -0.04 0.17 0.04 -0.04 2.02 2.15 1xxhH1 PRO 364 HG2 -0.02 -0.05 -0.07 -0.04 2.03 1.84 1xxhH1 PRO 364 HG3 0.03 0.45 -0.14 -0.04 2.03 2.34 1xxhH1 PRO 364 HD2 0.03 0.03 0.03 -0.04 3.68 3.72 1xxhH1 PRO 364 HD3 0.08 0.16 -0.41 -0.04 3.65 3.44 1xxhH1 LEU 365 H -0.00 0.18 0.22 -0.55 8.37 8.23 1xxhH1 LEU 365 HA -0.00 0.11 0.75 -0.75 4.35 4.45 1xxhH1 LEU 365 HB2 -0.00 -0.02 0.25 -0.04 1.64 1.83 1xxhH1 LEU 365 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.69 1xxhH1 LEU 365 HG 0.02 0.10 -0.22 -0.04 1.64 1.49 1xxhH1 LEU 365 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 1xxhH1 LEU 365 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1xxhH1 PRO 366 HA -0.02 0.08 0.33 -0.51 4.44 4.32 1xxhH1 PRO 366 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.18 1xxhH1 PRO 366 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.02 1xxhH1 PRO 366 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1xxhH1 PRO 366 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 1xxhH1 PRO 366 HD2 -0.01 -0.00 0.22 -0.04 3.68 3.85 1xxhH1 PRO 366 HD3 -0.01 0.53 0.37 -0.04 3.65 4.51 1xxhH1 GLU 367 H -0.01 0.15 -0.00 -0.55 8.60 8.19 1xxhH1 GLU 367 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1xxhH1 GLU 367 HB2 -0.02 0.02 -0.14 -0.04 2.09 1.91 1xxhH1 GLU 367 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.90 1xxhH1 GLU 367 HG2 -0.01 0.39 0.23 -0.04 2.34 2.91 1xxhH1 GLU 367 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1xxhH1 PRO 368 HA -0.01 0.11 0.26 -0.51 4.44 4.29 1xxhH1 PRO 368 HB2 -0.00 0.03 0.07 -0.04 2.28 2.33 1xxhH1 PRO 368 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1xxhH1 PRO 368 HG2 -0.00 0.04 0.04 -0.04 2.03 2.06 1xxhH1 PRO 368 HG3 -0.01 0.03 0.02 -0.04 2.03 2.04 1xxhH1 PRO 368 HD2 -0.01 0.12 0.11 -0.04 3.68 3.87 1xxhH1 PRO 368 HD3 -0.01 0.13 0.05 -0.04 3.65 3.78