============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 2 0.900 16.908 54.740 47.486 -99.200 -91.000 HIS 77 0.900 -1.743 33.561 49.935 -99.200 -91.000 PHE 96 1.000 -8.228 28.517 59.566 -99.200 -91.000 TRP 123 1.040 2.472 10.475 40.364 -99.200 -91.000 TRP6 123 1.020 3.779 10.554 38.392 -99.200 -91.000 TYR 126 0.840 12.260 18.454 44.337 -99.200 -91.000 HIS 141 0.900 3.816 7.185 50.565 -99.200 -91.000 PHE 153 1.000 13.892 27.606 61.459 -99.200 -91.000 TYR 154 0.840 18.239 25.264 52.881 -99.200 -91.000 PHE 162 1.000 16.088 33.917 67.808 -99.200 -91.000 PHE 170 1.000 11.978 13.521 70.912 -99.200 -91.000 HIS 172 0.900 10.187 23.251 73.690 -99.200 -91.000 PHE 185 1.000 -8.405 10.341 74.633 -99.200 -91.000 HIS 193 0.900 15.587 12.942 69.305 -99.200 -91.000 TYR 201 0.840 1.471 9.018 72.855 -99.200 -91.000 PHE 222 1.000 -5.216 14.410 84.704 -99.200 -91.000 TRP 231 1.040 -22.106 22.055 82.689 -99.200 -91.000 TRP6 231 1.020 -23.293 21.398 84.622 -99.200 -91.000 HIS 233 0.900 -27.806 25.715 77.849 -99.200 -91.000 TRP 241 1.040 -10.993 12.106 82.467 -99.200 -91.000 TRP6 241 1.020 -10.391 12.014 80.181 -99.200 -91.000 HIS 247 0.900 -6.244 14.800 97.874 -99.200 -91.000 TYR 257 0.840 -1.495 18.786 78.194 -99.200 -91.000 TYR 259 0.840 -6.991 18.910 73.568 -99.200 -91.000 HIS 272 0.900 -11.195 34.318 85.580 -99.200 -91.000 PHE 290 1.000 -7.051 22.835 82.578 -99.200 -91.000 TYR 293 0.840 -10.675 16.282 75.402 -99.200 -91.000 HIS 299 0.900 -21.930 29.216 61.370 -99.200 -91.000 HIS 306 0.900 -0.747 32.927 66.713 -99.200 -91.000 HIS 310 0.900 0.505 29.277 68.610 -99.200 -91.000 PHE 314 1.000 -14.555 30.283 73.352 -99.200 -91.000 HIS 315 0.900 -21.922 36.521 69.188 -99.200 -91.000 HIS 321 0.900 -15.747 32.778 83.423 -99.200 -91.000 PHE 323 1.000 -21.190 24.379 78.828 -99.200 -91.000 TYR 325 0.840 -17.738 29.285 88.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhiA1 SER -2 HA 0.01 0.02 0.12 -0.75 4.49 3.89 1nhiA1 SER -2 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1nhiA1 SER -2 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1nhiA1 HIS -1 H 0.12 0.15 0.08 -0.55 8.41 8.22 1nhiA1 HIS -1 HA -0.00 0.03 0.39 -0.75 4.63 4.30 1nhiA1 HIS -1 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 1nhiA1 HIS -1 HB3 -0.00 -0.05 0.14 -0.04 3.20 3.24 1nhiA1 HIS -1 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1nhiA1 HIS -1 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1nhiA1 MET 1 H 0.09 0.02 -0.06 -0.55 8.47 7.98 1nhiA1 MET 1 HA -0.08 0.10 0.56 -0.75 4.52 4.35 1nhiA1 MET 1 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 1nhiA1 MET 1 HB3 0.02 0.10 0.01 -0.04 2.03 2.12 1nhiA1 MET 1 HG2 0.10 0.02 0.01 -0.04 2.63 2.72 1nhiA1 MET 1 HG3 0.23 -0.09 -0.01 -0.04 2.56 2.64 1nhiA1 MET 1 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1nhiA1 PRO 2 HA -0.03 0.11 0.51 -0.51 4.44 4.52 1nhiA1 PRO 2 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.27 1nhiA1 PRO 2 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1nhiA1 PRO 2 HG2 -0.02 -0.01 -0.05 -0.04 2.03 1.91 1nhiA1 PRO 2 HG3 -0.03 0.00 0.03 -0.04 2.03 1.99 1nhiA1 PRO 2 HD2 -0.03 0.02 0.20 -0.04 3.68 3.82 1nhiA1 PRO 2 HD3 -0.09 0.18 0.19 -0.04 3.65 3.90 1nhiA1 ILE 3 H -0.01 0.11 0.13 -0.55 8.25 7.93 1nhiA1 ILE 3 HA -0.00 0.07 0.51 -0.75 4.18 4.00 1nhiA1 ILE 3 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 1nhiA1 ILE 3 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 1nhiA1 ILE 3 HG13 -0.01 0.01 0.09 -0.04 1.21 1.26 1nhiA1 ILE 3 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1nhiA1 ILE 3 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1nhiA1 GLN 4 H -0.00 0.24 0.15 -0.55 8.47 8.31 1nhiA1 GLN 4 HA -0.00 0.09 0.78 -0.75 4.36 4.47 1nhiA1 GLN 4 HB2 -0.01 0.07 -0.39 -0.04 2.15 1.79 1nhiA1 GLN 4 HB3 -0.00 -0.01 -0.07 -0.04 2.02 1.90 1nhiA1 GLN 4 HG2 -0.00 0.16 -0.04 -0.04 2.40 2.47 1nhiA1 GLN 4 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 1nhiA1 GLN 4 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1nhiA1 GLN 4 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1nhiA1 VAL 5 H 0.00 0.10 0.10 -0.55 8.24 7.89 1nhiA1 VAL 5 HA 0.00 0.02 0.47 -0.75 4.13 3.87 1nhiA1 VAL 5 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1nhiA1 VAL 5 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 1nhiA1 VAL 5 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 1nhiA1 LEU 6 H 0.01 0.06 0.16 -0.55 8.37 8.05 1nhiA1 LEU 6 HA 0.00 0.14 0.51 -0.75 4.35 4.25 1nhiA1 LEU 6 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1nhiA1 LEU 6 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 1nhiA1 LEU 6 HG 0.00 0.03 0.07 -0.04 1.64 1.71 1nhiA1 LEU 6 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1nhiA1 LEU 6 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 1nhiA1 PRO 7 HA 0.01 0.15 0.46 -0.51 4.44 4.54 1nhiA1 PRO 7 HB2 0.00 -0.18 0.13 -0.04 2.28 2.19 1nhiA1 PRO 7 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1nhiA1 PRO 7 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1nhiA1 PRO 7 HG3 0.00 0.10 0.10 -0.04 2.03 2.20 1nhiA1 PRO 7 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 1nhiA1 PRO 7 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1nhiA1 PRO 8 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1nhiA1 PRO 8 HB2 0.01 0.10 0.17 -0.04 2.28 2.51 1nhiA1 PRO 8 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1nhiA1 PRO 8 HG2 0.01 0.01 0.18 -0.04 2.03 2.18 1nhiA1 PRO 8 HG3 0.01 0.04 0.14 -0.04 2.03 2.18 1nhiA1 PRO 8 HD2 0.01 0.10 0.20 -0.04 3.68 3.96 1nhiA1 PRO 8 HD3 0.01 0.14 0.25 -0.04 3.65 4.00 1nhiA1 GLN 9 H 0.01 0.59 0.03 -0.55 8.47 8.55 1nhiA1 GLN 9 HA 0.01 0.10 0.41 -0.75 4.36 4.12 1nhiA1 GLN 9 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 1nhiA1 GLN 9 HB3 0.01 -0.11 0.11 -0.04 2.02 1.99 1nhiA1 GLN 9 HG2 0.00 -0.00 -0.15 -0.04 2.40 2.21 1nhiA1 GLN 9 HG3 0.02 0.05 0.06 -0.04 2.39 2.48 1nhiA1 GLN 9 HE21 0.04 -0.11 -0.05 -0.04 6.97 6.81 1nhiA1 GLN 9 HE22 0.04 0.11 -0.01 -0.04 7.69 7.79 1nhiA1 LEU 10 H 0.00 0.13 -0.13 -0.55 8.37 7.82 1nhiA1 LEU 10 HA -0.00 0.07 0.45 -0.75 4.35 4.11 1nhiA1 LEU 10 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.70 1nhiA1 LEU 10 HB3 0.00 0.10 0.12 -0.04 1.64 1.82 1nhiA1 LEU 10 HG -0.00 -0.00 -0.18 -0.04 1.64 1.42 1nhiA1 LEU 10 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1nhiA1 LEU 10 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1nhiA1 ALA 11 H 0.00 0.67 -0.20 -0.55 8.40 8.32 1nhiA1 ALA 11 HA 0.00 -0.00 0.40 -0.75 4.34 3.98 1nhiA1 ALA 11 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1nhiA1 ASN 12 H -0.01 0.58 -0.17 -0.55 8.53 8.38 1nhiA1 ASN 12 HA -0.03 -0.04 0.39 -0.75 4.76 4.32 1nhiA1 ASN 12 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 1nhiA1 ASN 12 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.73 1nhiA1 ASN 12 HD21 -0.03 -0.09 -0.06 -0.04 7.03 6.81 1nhiA1 ASN 12 HD22 -0.01 -0.00 -0.15 -0.04 7.74 7.53 1nhiA1 GLN 13 H -0.00 0.47 -0.23 -0.55 8.47 8.16 1nhiA1 GLN 13 HA 0.02 0.05 0.44 -0.75 4.36 4.11 1nhiA1 GLN 13 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1nhiA1 GLN 13 HB3 0.01 -0.07 0.02 -0.04 2.02 1.93 1nhiA1 GLN 13 HG2 0.02 0.01 -0.14 -0.04 2.40 2.25 1nhiA1 GLN 13 HG3 0.00 0.38 0.08 -0.04 2.39 2.81 1nhiA1 GLN 13 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.82 1nhiA1 GLN 13 HE22 -0.02 0.37 0.06 -0.04 7.69 8.06 1nhiA1 ILE 14 H -0.01 0.51 -0.19 -0.55 8.25 8.01 1nhiA1 ILE 14 HA -0.02 0.03 0.46 -0.75 4.18 3.90 1nhiA1 ILE 14 HB -0.01 0.18 0.17 -0.04 1.89 2.19 1nhiA1 ILE 14 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 1nhiA1 ILE 14 HG13 -0.01 0.17 0.09 -0.04 1.21 1.43 1nhiA1 ILE 14 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.76 1nhiA1 ILE 14 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 1nhiA1 ALA 15 H -0.01 0.40 -0.23 -0.55 8.40 8.01 1nhiA1 ALA 15 HA -0.03 0.02 0.44 -0.75 4.34 4.02 1nhiA1 ALA 15 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1nhiA1 ALA 16 H -0.00 0.54 -0.21 -0.55 8.40 8.19 1nhiA1 ALA 16 HA 0.01 -0.11 0.36 -0.75 4.34 3.85 1nhiA1 ALA 16 HB3 0.05 0.09 0.07 -0.04 1.41 1.58 1nhiA1 GLY 17 H -0.00 0.41 -0.38 -0.55 8.43 7.91 1nhiA1 GLY 17 HA2 -0.02 0.09 0.35 -0.51 4.01 3.92 1nhiA1 GLY 17 HA3 -0.04 0.03 0.28 -0.51 4.01 3.77 1nhiA1 GLU 18 H -0.03 0.30 -0.50 -0.55 8.60 7.81 1nhiA1 GLU 18 HA -0.06 0.11 0.57 -0.75 4.29 4.16 1nhiA1 GLU 18 HB2 -0.07 0.14 0.10 -0.04 2.09 2.21 1nhiA1 GLU 18 HB3 -0.13 -0.11 0.04 -0.04 1.99 1.75 1nhiA1 GLU 18 HG2 -0.08 -0.05 -0.00 -0.04 2.34 2.17 1nhiA1 GLU 18 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.15 1nhiA1 VAL 19 H -0.03 0.24 -0.17 -0.55 8.24 7.73 1nhiA1 VAL 19 HA -0.06 0.11 0.78 -0.75 4.13 4.20 1nhiA1 VAL 19 HB -0.03 0.02 0.01 -0.04 2.12 2.08 1nhiA1 VAL 19 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1nhiA1 VAL 19 HG23 -0.08 0.00 -0.18 -0.04 0.95 0.65 1nhiA1 VAL 20 H 0.02 0.73 0.09 -0.55 8.24 8.54 1nhiA1 VAL 20 HA 0.04 0.01 0.72 -0.75 4.13 4.15 1nhiA1 VAL 20 HB 0.14 0.14 0.11 -0.04 2.12 2.47 1nhiA1 VAL 20 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1nhiA1 VAL 20 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1nhiA1 GLU 21 H 0.06 0.14 -0.00 -0.55 8.60 8.26 1nhiA1 GLU 21 HA 0.03 0.22 0.51 -0.75 4.29 4.30 1nhiA1 GLU 21 HB2 0.03 0.08 0.00 -0.04 2.09 2.17 1nhiA1 GLU 21 HB3 0.05 -0.11 0.12 -0.04 1.99 2.01 1nhiA1 GLU 21 HG2 -0.01 -0.07 -0.34 -0.04 2.34 1.88 1nhiA1 GLU 21 HG3 -0.03 0.05 -0.06 -0.04 2.34 2.26 1nhiA1 ARG 22 H 0.07 0.02 0.10 -0.55 8.46 8.09 1nhiA1 ARG 22 HA 0.23 0.30 0.58 -0.75 4.34 4.71 1nhiA1 ARG 22 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1nhiA1 ARG 22 HB3 0.03 0.17 -0.22 -0.04 1.80 1.73 1nhiA1 ARG 22 HG2 -0.01 -0.12 -0.02 -0.04 1.67 1.48 1nhiA1 ARG 22 HG3 -0.03 -0.24 -0.08 -0.04 1.67 1.29 1nhiA1 ARG 22 HD2 -0.13 0.07 -0.09 -0.04 3.22 3.03 1nhiA1 ARG 22 HD3 -0.25 0.01 -0.03 -0.04 3.22 2.90 1nhiA1 PRO 23 HA -0.04 0.09 0.39 -0.51 4.44 4.36 1nhiA1 PRO 23 HB2 0.02 0.05 0.10 -0.04 2.28 2.42 1nhiA1 PRO 23 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1nhiA1 PRO 23 HG2 0.06 0.10 -0.02 -0.04 2.03 2.13 1nhiA1 PRO 23 HG3 -0.00 0.11 -0.10 -0.04 2.03 1.99 1nhiA1 PRO 23 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 1nhiA1 PRO 23 HD3 0.13 0.22 0.15 -0.04 3.65 4.11 1nhiA1 ALA 24 H 0.01 0.16 -0.26 -0.55 8.40 7.76 1nhiA1 ALA 24 HA -0.02 0.04 0.36 -0.75 4.34 3.97 1nhiA1 ALA 24 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 1nhiA1 SER 25 H 0.02 0.28 -0.28 -0.55 8.46 7.93 1nhiA1 SER 25 HA 0.04 0.09 0.46 -0.75 4.49 4.32 1nhiA1 SER 25 HB2 0.04 0.12 0.15 -0.04 3.95 4.21 1nhiA1 SER 25 HB3 0.04 0.27 0.20 -0.04 3.93 4.40 1nhiA1 VAL 26 H -0.01 0.33 -0.16 -0.55 8.24 7.85 1nhiA1 VAL 26 HA -0.02 0.03 0.38 -0.75 4.13 3.78 1nhiA1 VAL 26 HB -0.03 0.16 0.14 -0.04 2.12 2.35 1nhiA1 VAL 26 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1nhiA1 VAL 26 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.78 1nhiA1 VAL 27 H -0.01 0.50 -0.13 -0.55 8.24 8.05 1nhiA1 VAL 27 HA -0.00 -0.02 0.30 -0.75 4.13 3.66 1nhiA1 VAL 27 HB -0.02 0.14 0.16 -0.04 2.12 2.36 1nhiA1 VAL 27 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1nhiA1 VAL 27 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1nhiA1 LYS 28 H 0.00 0.55 -0.20 -0.55 8.42 8.22 1nhiA1 LYS 28 HA 0.00 0.00 0.37 -0.75 4.32 3.94 1nhiA1 LYS 28 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1nhiA1 LYS 28 HB3 0.02 0.11 0.22 -0.04 1.79 2.10 1nhiA1 LYS 28 HG2 0.02 -0.06 0.00 -0.04 1.46 1.39 1nhiA1 LYS 28 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1nhiA1 LYS 28 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1nhiA1 LYS 28 HD3 0.02 -0.07 -0.45 -0.04 1.68 1.13 1nhiA1 LYS 28 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 1nhiA1 LYS 28 HE3 0.10 0.06 0.01 -0.04 2.99 3.12 1nhiA1 GLU 29 H 0.00 0.60 -0.07 -0.55 8.60 8.59 1nhiA1 GLU 29 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1nhiA1 GLU 29 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 1nhiA1 GLU 29 HB3 -0.02 -0.14 -0.03 -0.04 1.99 1.75 1nhiA1 GLU 29 HG2 -0.01 0.21 0.08 -0.04 2.34 2.58 1nhiA1 GLU 29 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.19 1nhiA1 LEU 30 H -0.00 0.62 -0.16 -0.55 8.37 8.27 1nhiA1 LEU 30 HA -0.00 0.01 0.45 -0.75 4.35 4.05 1nhiA1 LEU 30 HB2 0.00 0.08 0.03 -0.04 1.64 1.71 1nhiA1 LEU 30 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.54 1nhiA1 LEU 30 HG -0.01 0.34 0.02 -0.04 1.64 1.96 1nhiA1 LEU 30 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1nhiA1 LEU 30 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 1nhiA1 VAL 31 H 0.00 0.69 -0.07 -0.55 8.24 8.31 1nhiA1 VAL 31 HA 0.01 0.00 0.48 -0.75 4.13 3.87 1nhiA1 VAL 31 HB 0.00 0.12 0.07 -0.04 2.12 2.28 1nhiA1 VAL 31 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1nhiA1 VAL 31 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 1nhiA1 GLU 32 H 0.01 0.59 -0.16 -0.55 8.60 8.50 1nhiA1 GLU 32 HA 0.02 0.06 0.44 -0.75 4.29 4.06 1nhiA1 GLU 32 HB2 0.01 0.10 0.10 -0.04 2.09 2.25 1nhiA1 GLU 32 HB3 0.02 -0.12 0.03 -0.04 1.99 1.88 1nhiA1 GLU 32 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1nhiA1 GLU 32 HG3 0.02 0.41 0.11 -0.04 2.34 2.84 1nhiA1 ASN 33 H 0.01 0.36 -0.42 -0.55 8.53 7.92 1nhiA1 ASN 33 HA 0.01 -0.03 0.46 -0.75 4.76 4.44 1nhiA1 ASN 33 HB2 0.00 0.23 0.19 -0.04 2.88 3.26 1nhiA1 ASN 33 HB3 0.01 -0.05 -0.06 -0.04 2.79 2.64 1nhiA1 ASN 33 HD21 -0.02 -0.14 -0.05 -0.04 7.03 6.78 1nhiA1 ASN 33 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1nhiA1 SER 34 H 0.02 0.46 -0.15 -0.55 8.46 8.24 1nhiA1 SER 34 HA 0.02 -0.05 0.39 -0.75 4.49 4.10 1nhiA1 SER 34 HB2 0.02 0.19 0.14 -0.04 3.95 4.26 1nhiA1 SER 34 HB3 0.03 -0.09 -0.00 -0.04 3.93 3.82 1nhiA1 LEU 35 H 0.02 0.58 -0.22 -0.55 8.37 8.20 1nhiA1 LEU 35 HA 0.02 0.08 0.42 -0.75 4.35 4.12 1nhiA1 LEU 35 HB2 0.03 0.06 0.18 -0.04 1.64 1.87 1nhiA1 LEU 35 HB3 0.03 0.00 0.00 -0.04 1.64 1.63 1nhiA1 LEU 35 HG 0.02 0.13 0.00 -0.04 1.64 1.75 1nhiA1 LEU 35 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1nhiA1 LEU 35 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1nhiA1 ASP 36 H 0.03 0.58 -0.06 -0.55 8.40 8.40 1nhiA1 ASP 36 HA 0.03 0.05 0.48 -0.75 4.63 4.44 1nhiA1 ASP 36 HB2 0.02 0.10 0.20 -0.04 2.71 3.00 1nhiA1 ASP 36 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1nhiA1 ALA 37 H 0.02 0.41 -0.43 -0.55 8.40 7.86 1nhiA1 ALA 37 HA 0.02 0.08 0.54 -0.75 4.34 4.23 1nhiA1 ALA 37 HB3 0.02 -0.04 0.14 -0.04 1.41 1.48 1nhiA1 GLY 38 H 0.03 0.52 -0.56 -0.55 8.43 7.87 1nhiA1 GLY 38 HA2 0.03 0.09 0.29 -0.51 4.01 3.91 1nhiA1 GLY 38 HA3 0.03 0.02 0.51 -0.51 4.01 4.06 1nhiA1 ALA 39 H 0.03 0.41 -0.02 -0.55 8.40 8.27 1nhiA1 ALA 39 HA 0.03 0.09 0.25 -0.75 4.34 3.96 1nhiA1 ALA 39 HB3 0.03 -0.03 -0.05 -0.04 1.41 1.32 1nhiA1 THR 40 H 0.03 0.09 0.20 -0.55 8.28 8.05 1nhiA1 THR 40 HA 0.03 0.25 0.87 -0.75 4.39 4.78 1nhiA1 THR 40 HB 0.03 0.03 0.20 -0.04 4.32 4.54 1nhiA1 THR 40 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 1nhiA1 ARG 41 H 0.03 -0.01 0.13 -0.55 8.46 8.06 1nhiA1 ARG 41 HA 0.03 0.36 0.90 -0.75 4.34 4.88 1nhiA1 ARG 41 HB2 0.02 0.05 -0.03 -0.04 1.90 1.90 1nhiA1 ARG 41 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 1nhiA1 ARG 41 HG2 0.03 -0.00 -0.33 -0.04 1.67 1.32 1nhiA1 ARG 41 HG3 0.03 0.03 -0.04 -0.04 1.67 1.65 1nhiA1 ARG 41 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1nhiA1 ARG 41 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 1nhiA1 ILE 42 H 0.04 0.71 0.30 -0.55 8.25 8.74 1nhiA1 ILE 42 HA 0.03 0.27 1.15 -0.75 4.18 4.88 1nhiA1 ILE 42 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1nhiA1 ILE 42 HG12 0.03 -0.03 -0.12 -0.04 1.49 1.32 1nhiA1 ILE 42 HG13 0.03 -0.11 -0.69 -0.04 1.21 0.40 1nhiA1 ILE 42 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 1nhiA1 ILE 42 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1nhiA1 ASP 43 H 0.03 0.74 0.37 -0.55 8.40 9.00 1nhiA1 ASP 43 HA 0.03 0.17 1.12 -0.75 4.63 5.20 1nhiA1 ASP 43 HB2 0.03 -0.02 0.18 -0.04 2.71 2.85 1nhiA1 ASP 43 HB3 0.02 -0.02 -0.04 -0.04 2.70 2.63 1nhiA1 ILE 44 H 0.04 0.85 0.41 -0.55 8.25 8.99 1nhiA1 ILE 44 HA 0.04 0.34 1.21 -0.75 4.18 5.02 1nhiA1 ILE 44 HB 0.05 -0.03 0.29 -0.04 1.89 2.16 1nhiA1 ILE 44 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.36 1nhiA1 ILE 44 HG13 0.04 -0.05 -0.31 -0.04 1.21 0.84 1nhiA1 ILE 44 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1nhiA1 ILE 44 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 1nhiA1 ASP 45 H 0.04 0.81 0.39 -0.55 8.40 9.09 1nhiA1 ASP 45 HA 0.07 0.08 0.99 -0.75 4.63 5.02 1nhiA1 ASP 45 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1nhiA1 ASP 45 HB3 0.04 -0.06 -0.06 -0.04 2.70 2.58 1nhiA1 ILE 46 H 0.12 0.52 0.23 -0.55 8.25 8.57 1nhiA1 ILE 46 HA 0.09 0.32 1.05 -0.75 4.18 4.89 1nhiA1 ILE 46 HB 0.20 0.02 0.19 -0.04 1.89 2.26 1nhiA1 ILE 46 HG12 0.14 0.01 -0.26 -0.04 1.49 1.34 1nhiA1 ILE 46 HG13 0.16 0.00 -0.07 -0.04 1.21 1.25 1nhiA1 ILE 46 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 1nhiA1 ILE 46 HD13 0.05 0.04 -0.05 -0.04 0.88 0.87 1nhiA1 GLU 47 H 0.10 0.66 0.32 -0.55 8.60 9.13 1nhiA1 GLU 47 HA 0.10 0.03 1.03 -0.75 4.29 4.69 1nhiA1 GLU 47 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1nhiA1 GLU 47 HB3 0.02 0.07 0.01 -0.04 1.99 2.06 1nhiA1 GLU 47 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 1nhiA1 GLU 47 HG3 0.03 -0.02 -0.35 -0.04 2.34 1.96 1nhiA1 ARG 48 H 0.03 0.22 0.18 -0.55 8.46 8.34 1nhiA1 ARG 48 HA 0.10 0.09 0.40 -0.75 4.34 4.18 1nhiA1 ARG 48 HB2 0.06 0.01 0.00 -0.04 1.90 1.92 1nhiA1 ARG 48 HB3 0.06 0.08 0.24 -0.04 1.80 2.15 1nhiA1 ARG 48 HG2 0.00 0.05 0.09 -0.04 1.67 1.77 1nhiA1 ARG 48 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 1nhiA1 ARG 48 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1nhiA1 ARG 48 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 1nhiA1 GLY 49 H 0.74 0.12 -0.09 -0.55 8.43 8.66 1nhiA1 GLY 49 HA2 0.11 0.08 0.31 -0.51 4.01 3.99 1nhiA1 GLY 49 HA3 0.15 0.06 0.44 -0.51 4.01 4.15 1nhiA1 GLY 50 H 0.12 0.30 -0.72 -0.55 8.43 7.57 1nhiA1 GLY 50 HA2 0.05 0.17 0.33 -0.51 4.01 4.05 1nhiA1 GLY 50 HA3 0.04 0.15 0.76 -0.51 4.01 4.45 1nhiA1 ALA 51 H 0.07 0.41 -0.03 -0.55 8.40 8.30 1nhiA1 ALA 51 HA 0.02 0.12 0.51 -0.75 4.34 4.23 1nhiA1 ALA 51 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 1nhiA1 LYS 52 H 0.04 0.14 -0.03 -0.55 8.42 8.02 1nhiA1 LYS 52 HA 0.01 0.16 0.88 -0.75 4.32 4.62 1nhiA1 LYS 52 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 1nhiA1 LYS 52 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 1nhiA1 LYS 52 HG2 0.00 0.01 -0.27 -0.04 1.46 1.16 1nhiA1 LYS 52 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1nhiA1 LYS 52 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1nhiA1 LYS 52 HD3 0.01 -0.12 -0.08 -0.04 1.68 1.45 1nhiA1 LYS 52 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 1nhiA1 LYS 52 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.96 1nhiA1 LEU 53 H 0.03 0.17 0.20 -0.55 8.37 8.23 1nhiA1 LEU 53 HA -0.00 0.36 0.79 -0.75 4.35 4.74 1nhiA1 LEU 53 HB2 0.00 0.10 -0.18 -0.04 1.64 1.52 1nhiA1 LEU 53 HB3 0.02 -0.16 -0.03 -0.04 1.64 1.43 1nhiA1 LEU 53 HG 0.00 0.02 -0.08 -0.04 1.64 1.53 1nhiA1 LEU 53 HD13 0.00 0.00 -0.10 -0.04 0.93 0.80 1nhiA1 LEU 53 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.47 1nhiA1 ILE 54 H 0.00 0.37 0.16 -0.55 8.25 8.23 1nhiA1 ILE 54 HA 0.03 0.13 0.87 -0.75 4.18 4.46 1nhiA1 ILE 54 HB -0.01 0.02 0.20 -0.04 1.89 2.06 1nhiA1 ILE 54 HG12 0.02 -0.06 0.09 -0.04 1.49 1.50 1nhiA1 ILE 54 HG13 0.00 0.02 -0.42 -0.04 1.21 0.78 1nhiA1 ILE 54 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 1nhiA1 ILE 54 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1nhiA1 ARG 55 H 0.03 0.74 0.35 -0.55 8.46 9.03 1nhiA1 ARG 55 HA 0.02 0.44 1.28 -0.75 4.34 5.33 1nhiA1 ARG 55 HB2 0.02 -0.05 0.03 -0.04 1.90 1.86 1nhiA1 ARG 55 HB3 0.03 -0.08 0.19 -0.04 1.80 1.90 1nhiA1 ARG 55 HG2 0.04 -0.01 -0.31 -0.04 1.67 1.34 1nhiA1 ARG 55 HG3 0.03 0.12 -0.00 -0.04 1.67 1.78 1nhiA1 ARG 55 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1nhiA1 ARG 55 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 1nhiA1 ILE 56 H 0.03 0.60 0.36 -0.55 8.25 8.69 1nhiA1 ILE 56 HA 0.03 0.35 1.13 -0.75 4.18 4.94 1nhiA1 ILE 56 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 1nhiA1 ILE 56 HG12 0.02 0.06 -0.10 -0.04 1.49 1.43 1nhiA1 ILE 56 HG13 0.02 -0.10 -0.48 -0.04 1.21 0.61 1nhiA1 ILE 56 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 1nhiA1 ILE 56 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.73 1nhiA1 ARG 57 H 0.04 0.64 0.39 -0.55 8.46 8.98 1nhiA1 ARG 57 HA 0.08 0.31 1.26 -0.75 4.34 5.24 1nhiA1 ARG 57 HB2 0.06 -0.05 0.03 -0.04 1.90 1.89 1nhiA1 ARG 57 HB3 0.04 -0.07 0.16 -0.04 1.80 1.89 1nhiA1 ARG 57 HG2 0.06 0.07 -0.12 -0.04 1.67 1.64 1nhiA1 ARG 57 HG3 0.16 0.04 -0.00 -0.04 1.67 1.82 1nhiA1 ARG 57 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1nhiA1 ARG 57 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 1nhiA1 ASP 58 H 0.08 0.69 0.47 -0.55 8.40 9.10 1nhiA1 ASP 58 HA 0.04 0.35 1.12 -0.75 4.63 5.38 1nhiA1 ASP 58 HB2 0.04 -0.01 0.19 -0.04 2.71 2.89 1nhiA1 ASP 58 HB3 0.04 0.01 -0.05 -0.04 2.70 2.66 1nhiA1 ASN 59 H 0.04 0.27 0.27 -0.55 8.53 8.56 1nhiA1 ASN 59 HA 0.05 0.34 0.96 -0.75 4.76 5.36 1nhiA1 ASN 59 HB2 0.03 0.07 0.24 -0.04 2.88 3.18 1nhiA1 ASN 59 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1nhiA1 ASN 59 HD21 0.02 -0.05 0.06 -0.04 7.03 7.03 1nhiA1 ASN 59 HD22 0.02 0.06 0.08 -0.04 7.74 7.86 1nhiA1 GLY 60 H 0.05 -0.05 -0.37 -0.55 8.43 7.52 1nhiA1 GLY 60 HA2 0.03 0.23 0.23 -0.51 4.01 3.98 1nhiA1 GLY 60 HA3 0.03 -0.04 0.22 -0.51 4.01 3.72 1nhiA1 CYS 61 H 0.03 0.55 0.23 -0.55 8.50 8.76 1nhiA1 CYS 61 HA 0.03 0.10 0.47 -0.75 4.58 4.43 1nhiA1 CYS 61 HB2 0.02 -0.11 0.16 -0.04 2.97 3.00 1nhiA1 CYS 61 HB3 0.02 0.08 0.17 -0.04 2.97 3.19 1nhiA1 GLY 62 H 0.03 -0.04 -0.32 -0.55 8.43 7.55 1nhiA1 GLY 62 HA2 0.02 -0.01 0.10 -0.51 4.01 3.62 1nhiA1 GLY 62 HA3 0.03 0.25 0.33 -0.51 4.01 4.12 1nhiA1 ILE 63 H 0.02 0.20 -0.05 -0.55 8.25 7.86 1nhiA1 ILE 63 HA 0.01 0.17 0.80 -0.75 4.18 4.41 1nhiA1 ILE 63 HB 0.01 -0.00 -0.09 -0.04 1.89 1.76 1nhiA1 ILE 63 HG12 0.00 0.07 -0.24 -0.04 1.49 1.29 1nhiA1 ILE 63 HG13 0.00 -0.11 -0.37 -0.04 1.21 0.69 1nhiA1 ILE 63 HG23 -0.01 0.05 -0.31 -0.04 0.93 0.63 1nhiA1 ILE 63 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 1nhiA1 LYS 64 H 0.01 0.16 0.01 -0.55 8.42 8.04 1nhiA1 LYS 64 HA 0.03 0.06 0.37 -0.75 4.32 4.03 1nhiA1 LYS 64 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 1nhiA1 LYS 64 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.68 1nhiA1 LYS 64 HG2 0.02 0.00 -0.01 -0.04 1.46 1.42 1nhiA1 LYS 64 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1nhiA1 LYS 64 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1nhiA1 LYS 64 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1nhiA1 LYS 64 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1nhiA1 LYS 64 HE3 -0.02 -0.11 -0.10 -0.04 2.99 2.73 1nhiA1 LYS 65 H -0.02 0.17 0.14 -0.55 8.42 8.15 1nhiA1 LYS 65 HA -0.16 0.14 0.31 -0.75 4.32 3.86 1nhiA1 LYS 65 HB2 -0.51 0.09 0.10 -0.04 1.87 1.51 1nhiA1 LYS 65 HB3 -0.33 -0.07 0.12 -0.04 1.79 1.47 1nhiA1 LYS 65 HG2 -0.64 -0.02 -0.35 -0.04 1.46 0.42 1nhiA1 LYS 65 HG3 -1.52 0.04 -0.05 -0.04 1.46 -0.12 1nhiA1 LYS 65 HD2 -1.67 0.03 -0.05 -0.04 1.69 -0.04 1nhiA1 LYS 65 HD3 -0.62 -0.02 -0.05 -0.04 1.68 0.94 1nhiA1 LYS 65 HE2 -0.72 -0.01 -0.09 -0.04 2.99 2.13 1nhiA1 LYS 65 HE3 -1.99 0.03 -0.10 -0.04 2.99 0.89 1nhiA1 ASP 66 H -0.14 0.10 -0.17 -0.55 8.40 7.64 1nhiA1 ASP 66 HA -0.16 0.15 0.48 -0.75 4.63 4.35 1nhiA1 ASP 66 HB2 -0.09 -0.00 0.02 -0.04 2.71 2.60 1nhiA1 ASP 66 HB3 -0.09 0.05 0.14 -0.04 2.70 2.76 1nhiA1 GLU 67 H -0.07 0.55 -0.69 -0.55 8.60 7.84 1nhiA1 GLU 67 HA -0.04 0.18 0.84 -0.75 4.29 4.51 1nhiA1 GLU 67 HB2 -0.02 0.04 -0.06 -0.04 2.09 2.00 1nhiA1 GLU 67 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 1nhiA1 GLU 67 HG2 -0.03 0.12 -0.21 -0.04 2.34 2.17 1nhiA1 GLU 67 HG3 -0.03 -0.10 -0.26 -0.04 2.34 1.91 1nhiA1 LEU 68 H -0.07 0.46 -0.06 -0.55 8.37 8.16 1nhiA1 LEU 68 HA -0.02 0.06 0.31 -0.75 4.35 3.95 1nhiA1 LEU 68 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 1nhiA1 LEU 68 HB3 -0.02 0.00 -0.12 -0.04 1.64 1.46 1nhiA1 LEU 68 HG -0.03 0.09 -0.11 -0.04 1.64 1.55 1nhiA1 LEU 68 HD13 0.07 0.01 -0.16 -0.04 0.93 0.81 1nhiA1 LEU 68 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 1nhiA1 ALA 69 H -0.06 0.15 -0.21 -0.55 8.40 7.73 1nhiA1 ALA 69 HA -0.04 0.10 0.33 -0.75 4.34 3.97 1nhiA1 ALA 69 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.32 1nhiA1 LEU 70 H -0.03 0.05 -0.46 -0.55 8.37 7.38 1nhiA1 LEU 70 HA -0.02 0.07 0.37 -0.75 4.35 4.02 1nhiA1 LEU 70 HB2 -0.02 0.06 0.05 -0.04 1.64 1.68 1nhiA1 LEU 70 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.52 1nhiA1 LEU 70 HG -0.03 -0.07 -0.03 -0.04 1.64 1.47 1nhiA1 LEU 70 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1nhiA1 LEU 70 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1nhiA1 ALA 71 H -0.02 0.41 -0.33 -0.55 8.40 7.92 1nhiA1 ALA 71 HA -0.01 -0.00 0.29 -0.75 4.34 3.86 1nhiA1 ALA 71 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1nhiA1 LEU 72 H -0.02 0.29 -0.60 -0.55 8.37 7.50 1nhiA1 LEU 72 HA -0.01 0.03 0.66 -0.75 4.35 4.28 1nhiA1 LEU 72 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.65 1nhiA1 LEU 72 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1nhiA1 LEU 72 HG -0.00 0.08 -0.18 -0.04 1.64 1.49 1nhiA1 LEU 72 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1nhiA1 LEU 72 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1nhiA1 ALA 73 H -0.02 0.26 -0.26 -0.55 8.40 7.83 1nhiA1 ALA 73 HA -0.03 0.03 0.49 -0.75 4.34 4.08 1nhiA1 ALA 73 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1nhiA1 ARG 74 H -0.06 0.06 0.15 -0.55 8.46 8.06 1nhiA1 ARG 74 HA -0.21 0.05 0.51 -0.75 4.34 3.94 1nhiA1 ARG 74 HB2 -0.16 -0.01 0.08 -0.04 1.90 1.77 1nhiA1 ARG 74 HB3 -0.82 -0.02 0.03 -0.04 1.80 0.95 1nhiA1 ARG 74 HG2 -0.16 0.00 0.02 -0.04 1.67 1.49 1nhiA1 ARG 74 HG3 -0.09 0.02 0.06 -0.04 1.67 1.62 1nhiA1 ARG 74 HD2 -0.08 0.03 -0.04 -0.04 3.22 3.08 1nhiA1 ARG 74 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1nhiA1 HIS 75 H -0.34 0.06 0.08 -0.55 8.41 7.67 1nhiA1 HIS 75 HA -0.01 0.12 0.31 -0.75 4.63 4.30 1nhiA1 HIS 75 HB2 -0.00 0.10 -0.02 -0.04 3.26 3.30 1nhiA1 HIS 75 HB3 0.00 -0.03 0.14 -0.04 3.20 3.27 1nhiA1 HIS 75 HD2 -0.00 0.04 -0.18 -0.04 6.97 6.78 1nhiA1 HIS 75 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1nhiA1 ALA 76 H -0.00 0.52 -0.20 -0.55 8.40 8.17 1nhiA1 ALA 76 HA 0.03 0.12 0.98 -0.75 4.34 4.72 1nhiA1 ALA 76 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 1nhiA1 THR 77 H 0.03 0.34 0.13 -0.55 8.28 8.23 1nhiA1 THR 77 HA 0.01 0.15 0.75 -0.75 4.39 4.55 1nhiA1 THR 77 HB 0.02 -0.05 -0.39 -0.04 4.32 3.86 1nhiA1 THR 77 HG23 0.05 0.10 -0.19 -0.04 1.22 1.15 1nhiA1 SER 78 H 0.02 0.12 0.11 -0.55 8.46 8.17 1nhiA1 SER 78 HA 0.02 0.23 0.77 -0.75 4.49 4.75 1nhiA1 SER 78 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 1nhiA1 SER 78 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1nhiA1 LYS 79 H 0.04 -0.08 -0.08 -0.55 8.42 7.74 1nhiA1 LYS 79 HA 0.04 0.20 0.55 -0.75 4.32 4.35 1nhiA1 LYS 79 HB2 0.08 -0.08 -0.09 -0.04 1.87 1.74 1nhiA1 LYS 79 HB3 0.08 0.13 0.03 -0.04 1.79 1.99 1nhiA1 LYS 79 HG2 0.04 0.11 -0.06 -0.04 1.46 1.51 1nhiA1 LYS 79 HG3 0.03 -0.20 -0.06 -0.04 1.46 1.19 1nhiA1 LYS 79 HD2 0.03 -0.15 -0.18 -0.04 1.69 1.35 1nhiA1 LYS 79 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1nhiA1 LYS 79 HE2 0.03 0.10 -0.04 -0.04 2.99 3.04 1nhiA1 LYS 79 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1nhiA1 ILE 80 H 0.05 0.24 -0.11 -0.55 8.25 7.88 1nhiA1 ILE 80 HA 0.03 0.15 0.63 -0.75 4.18 4.24 1nhiA1 ILE 80 HB 0.02 -0.14 0.01 -0.04 1.89 1.73 1nhiA1 ILE 80 HG12 0.12 -0.05 -0.05 -0.04 1.49 1.47 1nhiA1 ILE 80 HG13 0.06 0.01 -0.29 -0.04 1.21 0.95 1nhiA1 ILE 80 HG23 0.04 0.02 -0.28 -0.04 0.93 0.67 1nhiA1 ILE 80 HD13 0.09 0.02 -0.09 -0.04 0.88 0.86 1nhiA1 ALA 81 H 0.01 -0.06 0.17 -0.55 8.40 7.98 1nhiA1 ALA 81 HA 0.02 0.23 0.64 -0.75 4.34 4.47 1nhiA1 ALA 81 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 1nhiA1 SER 82 H 0.00 0.06 0.22 -0.55 8.46 8.20 1nhiA1 SER 82 HA -0.00 0.26 0.64 -0.75 4.49 4.64 1nhiA1 SER 82 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 1nhiA1 SER 82 HB3 0.00 0.20 -0.18 -0.04 3.93 3.91 1nhiA1 LEU 83 H -0.01 0.24 0.17 -0.55 8.37 8.22 1nhiA1 LEU 83 HA -0.03 0.14 0.47 -0.75 4.35 4.18 1nhiA1 LEU 83 HB2 -0.02 0.06 0.13 -0.04 1.64 1.78 1nhiA1 LEU 83 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 1nhiA1 LEU 83 HG -0.03 0.00 -0.13 -0.04 1.64 1.44 1nhiA1 LEU 83 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1nhiA1 LEU 83 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 1nhiA1 ASP 84 H -0.01 0.08 -0.08 -0.55 8.40 7.85 1nhiA1 ASP 84 HA -0.01 0.12 0.38 -0.75 4.63 4.37 1nhiA1 ASP 84 HB2 0.01 -0.07 0.07 -0.04 2.71 2.67 1nhiA1 ASP 84 HB3 0.02 0.10 -0.08 -0.04 2.70 2.70 1nhiA1 ASP 85 H -0.01 -0.04 -0.36 -0.55 8.40 7.43 1nhiA1 ASP 85 HA -0.02 0.15 0.34 -0.75 4.63 4.35 1nhiA1 ASP 85 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.83 1nhiA1 ASP 85 HB3 -0.01 0.17 0.09 -0.04 2.70 2.91 1nhiA1 LEU 86 H -0.05 0.28 -0.21 -0.55 8.37 7.84 1nhiA1 LEU 86 HA -0.18 0.04 0.37 -0.75 4.35 3.83 1nhiA1 LEU 86 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.60 1nhiA1 LEU 86 HB3 -0.08 0.09 0.19 -0.04 1.64 1.80 1nhiA1 LEU 86 HG -0.17 0.01 -0.20 -0.04 1.64 1.24 1nhiA1 LEU 86 HD13 -0.27 0.00 -0.02 -0.04 0.93 0.60 1nhiA1 LEU 86 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1nhiA1 GLU 87 H -0.11 0.57 -0.08 -0.55 8.60 8.43 1nhiA1 GLU 87 HA -0.18 0.04 0.44 -0.75 4.29 3.83 1nhiA1 GLU 87 HB2 -0.13 0.02 0.06 -0.04 2.09 2.00 1nhiA1 GLU 87 HB3 -0.15 -0.03 0.12 -0.04 1.99 1.89 1nhiA1 GLU 87 HG2 -0.09 -0.03 0.01 -0.04 2.34 2.19 1nhiA1 GLU 87 HG3 -0.07 0.29 0.08 -0.04 2.34 2.59 1nhiA1 ALA 88 H -0.19 0.31 -0.73 -0.55 8.40 7.24 1nhiA1 ALA 88 HA -0.34 0.08 0.73 -0.75 4.34 4.06 1nhiA1 ALA 88 HB3 -0.18 -0.03 0.06 -0.04 1.41 1.22 1nhiA1 ILE 89 H -0.18 0.20 -0.14 -0.55 8.25 7.59 1nhiA1 ILE 89 HA -0.08 0.05 0.48 -0.75 4.18 3.87 1nhiA1 ILE 89 HB -0.13 -0.04 0.16 -0.04 1.89 1.84 1nhiA1 ILE 89 HG12 -0.32 0.36 0.19 -0.04 1.49 1.68 1nhiA1 ILE 89 HG13 -0.68 -0.12 0.03 -0.04 1.21 0.40 1nhiA1 ILE 89 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.80 1nhiA1 ILE 89 HD13 -0.29 0.00 0.01 -0.04 0.88 0.57 1nhiA1 ILE 90 H 0.01 0.14 0.26 -0.55 8.25 8.11 1nhiA1 ILE 90 HA 0.03 0.21 0.92 -0.75 4.18 4.58 1nhiA1 ILE 90 HB 0.03 -0.03 0.24 -0.04 1.89 2.09 1nhiA1 ILE 90 HG12 0.02 0.04 0.16 -0.04 1.49 1.66 1nhiA1 ILE 90 HG13 0.03 -0.00 -0.04 -0.04 1.21 1.15 1nhiA1 ILE 90 HG23 0.02 0.06 -0.05 -0.04 0.93 0.92 1nhiA1 ILE 90 HD13 0.02 -0.02 0.06 -0.04 0.88 0.90 1nhiA1 SER 91 H 0.07 0.21 -0.00 -0.55 8.46 8.19 1nhiA1 SER 91 HA 0.07 0.17 0.72 -0.75 4.49 4.70 1nhiA1 SER 91 HB2 0.07 -0.14 0.16 -0.04 3.95 3.99 1nhiA1 SER 91 HB3 0.06 0.09 -0.05 -0.04 3.93 3.99 1nhiA1 LEU 92 H 0.07 0.13 0.15 -0.55 8.37 8.17 1nhiA1 LEU 92 HA 0.12 0.16 0.49 -0.75 4.35 4.36 1nhiA1 LEU 92 HB2 0.05 -0.03 0.14 -0.04 1.64 1.76 1nhiA1 LEU 92 HB3 0.05 -0.00 0.04 -0.04 1.64 1.68 1nhiA1 LEU 92 HG 0.07 -0.01 0.01 -0.04 1.64 1.67 1nhiA1 LEU 92 HD13 0.05 0.02 0.06 -0.04 0.93 1.01 1nhiA1 LEU 92 HD23 0.09 0.04 -0.03 -0.04 0.89 0.94 1nhiA1 GLY 93 H 0.06 0.04 -0.03 -0.55 8.43 7.95 1nhiA1 GLY 93 HA2 -0.16 0.16 0.76 -0.51 4.01 4.26 1nhiA1 GLY 93 HA3 -0.04 -0.04 0.27 -0.51 4.01 3.69 1nhiA1 PHE 94 H -0.35 -0.24 0.22 -0.55 8.34 7.42 1nhiA1 PHE 94 HA 0.01 0.01 0.28 -0.75 4.62 4.16 1nhiA1 PHE 94 HB2 -0.00 -0.03 -0.01 -0.04 3.15 3.07 1nhiA1 PHE 94 HB3 0.00 0.25 -0.12 -0.04 3.06 3.14 1nhiA1 PHE 94 HD2 0.00 0.08 -0.42 -0.04 7.28 6.90 1nhiA1 PHE 94 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 1nhiA1 PHE 94 HZ 0.00 0.16 0.00 -0.04 7.32 7.44 1nhiA1 ARG 95 H -0.41 -0.09 0.20 -0.55 8.46 7.61 1nhiA1 ARG 95 HA 0.07 0.25 0.54 -0.75 4.34 4.44 1nhiA1 ARG 95 HB2 -0.18 -0.17 0.11 -0.04 1.90 1.62 1nhiA1 ARG 95 HB3 -0.05 0.08 0.07 -0.04 1.80 1.85 1nhiA1 ARG 95 HG2 -0.10 0.07 -0.03 -0.04 1.67 1.57 1nhiA1 ARG 95 HG3 -0.92 -0.07 0.08 -0.04 1.67 0.72 1nhiA1 ARG 95 HD2 -0.24 0.10 0.05 -0.04 3.22 3.10 1nhiA1 ARG 95 HD3 -0.22 0.02 0.10 -0.04 3.22 3.08 1nhiA1 GLY 96 H -0.06 -0.05 -0.11 -0.55 8.43 7.67 1nhiA1 GLY 96 HA2 -0.02 0.11 0.15 -0.51 4.01 3.73 1nhiA1 GLY 96 HA3 0.01 0.12 0.01 -0.51 4.01 3.64 1nhiA1 GLU 97 H -0.07 -0.11 -0.16 -0.55 8.60 7.71 1nhiA1 GLU 97 HA -0.10 0.29 0.99 -0.75 4.29 4.72 1nhiA1 GLU 97 HB2 -0.07 -0.01 -0.04 -0.04 2.09 1.92 1nhiA1 GLU 97 HB3 -0.08 0.03 -0.04 -0.04 1.99 1.86 1nhiA1 GLU 97 HG2 -0.01 0.19 -0.36 -0.04 2.34 2.12 1nhiA1 GLU 97 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.28 1nhiA1 ALA 98 H -0.07 -0.01 0.06 -0.55 8.40 7.83 1nhiA1 ALA 98 HA -0.05 0.10 0.30 -0.75 4.34 3.93 1nhiA1 ALA 98 HB3 -0.05 0.02 0.05 -0.04 1.41 1.40 1nhiA1 LEU 99 H -0.03 0.14 -0.15 -0.55 8.37 7.77 1nhiA1 LEU 99 HA -0.02 0.02 0.38 -0.75 4.35 3.98 1nhiA1 LEU 99 HB2 -0.02 0.26 0.08 -0.04 1.64 1.92 1nhiA1 LEU 99 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 1nhiA1 LEU 99 HG -0.02 -0.12 -0.01 -0.04 1.64 1.45 1nhiA1 LEU 99 HD13 -0.01 0.06 -0.07 -0.04 0.93 0.87 1nhiA1 LEU 99 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1nhiA1 ALA 100 H -0.04 0.12 -0.34 -0.55 8.40 7.59 1nhiA1 ALA 100 HA -0.02 0.15 0.42 -0.75 4.34 4.14 1nhiA1 ALA 100 HB3 -0.07 0.04 -0.11 -0.04 1.41 1.23 1nhiA1 SER 101 H -0.04 0.59 -0.14 -0.55 8.46 8.32 1nhiA1 SER 101 HA -0.02 0.09 0.39 -0.75 4.49 4.19 1nhiA1 SER 101 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 1nhiA1 SER 101 HB3 -0.01 -0.08 -0.11 -0.04 3.93 3.69 1nhiA1 ILE 102 H -0.02 0.60 -0.09 -0.55 8.25 8.20 1nhiA1 ILE 102 HA -0.01 0.02 0.33 -0.75 4.18 3.77 1nhiA1 ILE 102 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1nhiA1 ILE 102 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.31 1nhiA1 ILE 102 HG13 -0.02 0.19 0.05 -0.04 1.21 1.39 1nhiA1 ILE 102 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 1nhiA1 ILE 102 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1nhiA1 SER 103 H 0.00 0.62 -0.22 -0.55 8.46 8.32 1nhiA1 SER 103 HA 0.03 -0.07 0.35 -0.75 4.49 4.05 1nhiA1 SER 103 HB2 0.02 0.15 0.13 -0.04 3.95 4.21 1nhiA1 SER 103 HB3 0.04 -0.07 0.08 -0.04 3.93 3.93 1nhiA1 SER 104 H 0.02 0.38 -0.45 -0.55 8.46 7.87 1nhiA1 SER 104 HA 0.04 0.04 0.50 -0.75 4.49 4.32 1nhiA1 SER 104 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 1nhiA1 SER 104 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1nhiA1 VAL 105 H 0.05 0.40 -0.37 -0.55 8.24 7.77 1nhiA1 VAL 105 HA 0.06 0.15 0.92 -0.75 4.13 4.51 1nhiA1 VAL 105 HB 0.29 -0.14 0.21 -0.04 2.12 2.44 1nhiA1 VAL 105 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 1nhiA1 VAL 105 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 1nhiA1 SER 106 H 0.14 0.50 -0.15 -0.55 8.46 8.41 1nhiA1 SER 106 HA 0.24 0.11 0.43 -0.75 4.49 4.52 1nhiA1 SER 106 HB2 -0.02 0.04 -0.07 -0.04 3.95 3.86 1nhiA1 SER 106 HB3 -0.05 -0.01 -0.27 -0.04 3.93 3.56 1nhiA1 ARG 107 H -0.07 0.62 0.14 -0.55 8.46 8.61 1nhiA1 ARG 107 HA -0.07 0.18 0.85 -0.75 4.34 4.55 1nhiA1 ARG 107 HB2 -0.17 -0.07 0.20 -0.04 1.90 1.82 1nhiA1 ARG 107 HB3 -0.17 -0.01 0.06 -0.04 1.80 1.65 1nhiA1 ARG 107 HG2 -0.65 0.02 -0.10 -0.04 1.67 0.90 1nhiA1 ARG 107 HG3 -0.36 -0.05 -0.03 -0.04 1.67 1.19 1nhiA1 ARG 107 HD2 -0.21 -0.01 0.02 -0.04 3.22 2.98 1nhiA1 ARG 107 HD3 -0.18 0.15 -0.02 -0.04 3.22 3.13 1nhiA1 LEU 108 H 0.01 0.31 0.09 -0.55 8.37 8.23 1nhiA1 LEU 108 HA -0.01 0.38 1.22 -0.75 4.35 5.19 1nhiA1 LEU 108 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.45 1nhiA1 LEU 108 HB3 0.03 -0.00 0.13 -0.04 1.64 1.75 1nhiA1 LEU 108 HG 0.01 0.04 -0.09 -0.04 1.64 1.56 1nhiA1 LEU 108 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1nhiA1 LEU 108 HD23 0.03 -0.01 -0.35 -0.04 0.89 0.52 1nhiA1 THR 109 H 0.01 0.67 0.44 -0.55 8.28 8.85 1nhiA1 THR 109 HA 0.12 0.31 1.15 -0.75 4.39 5.22 1nhiA1 THR 109 HB 0.03 -0.07 0.13 -0.04 4.32 4.36 1nhiA1 THR 109 HG23 0.11 -0.00 -0.17 -0.04 1.22 1.12 1nhiA1 LEU 110 H 0.08 0.75 0.39 -0.55 8.37 9.05 1nhiA1 LEU 110 HA 0.01 0.24 1.07 -0.75 4.35 4.91 1nhiA1 LEU 110 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.57 1nhiA1 LEU 110 HB3 0.02 0.02 0.18 -0.04 1.64 1.82 1nhiA1 LEU 110 HG -0.00 -0.02 -0.26 -0.04 1.64 1.31 1nhiA1 LEU 110 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1nhiA1 LEU 110 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1nhiA1 THR 111 H -0.05 0.63 0.40 -0.55 8.28 8.71 1nhiA1 THR 111 HA -0.02 0.32 1.17 -0.75 4.39 5.11 1nhiA1 THR 111 HB -0.11 -0.06 0.14 -0.04 4.32 4.25 1nhiA1 THR 111 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.01 1nhiA1 SER 112 H -0.05 0.64 0.40 -0.55 8.46 8.90 1nhiA1 SER 112 HA -0.34 0.32 0.86 -0.75 4.49 4.57 1nhiA1 SER 112 HB2 -0.07 0.00 -0.32 -0.04 3.95 3.52 1nhiA1 SER 112 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.87 1nhiA1 ARG 113 H 0.02 0.54 0.34 -0.55 8.46 8.81 1nhiA1 ARG 113 HA 0.11 0.03 0.67 -0.75 4.34 4.40 1nhiA1 ARG 113 HB2 0.08 -0.07 -0.18 -0.04 1.90 1.69 1nhiA1 ARG 113 HB3 0.12 0.15 -0.24 -0.04 1.80 1.78 1nhiA1 ARG 113 HG2 0.07 0.12 -0.24 -0.04 1.67 1.58 1nhiA1 ARG 113 HG3 0.09 -0.03 -0.03 -0.04 1.67 1.66 1nhiA1 ARG 113 HD2 0.03 0.07 -0.59 -0.04 3.22 2.69 1nhiA1 ARG 113 HD3 0.02 -0.16 -0.48 -0.04 3.22 2.56 1nhiA1 THR 114 H 0.08 0.07 0.12 -0.55 8.28 8.00 1nhiA1 THR 114 HA 0.05 0.44 0.89 -0.75 4.39 5.01 1nhiA1 THR 114 HB 0.04 0.00 0.13 -0.04 4.32 4.45 1nhiA1 THR 114 HG23 0.04 0.07 -0.38 -0.04 1.22 0.90 1nhiA1 ALA 115 H 0.04 0.24 0.18 -0.55 8.40 8.32 1nhiA1 ALA 115 HA 0.03 0.14 0.41 -0.75 4.34 4.17 1nhiA1 ALA 115 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1nhiA1 GLU 116 H 0.04 -0.01 -0.29 -0.55 8.60 7.79 1nhiA1 GLU 116 HA 0.03 0.17 0.55 -0.75 4.29 4.29 1nhiA1 GLU 116 HB2 0.03 -0.06 -0.01 -0.04 2.09 2.01 1nhiA1 GLU 116 HB3 0.03 0.01 0.10 -0.04 1.99 2.08 1nhiA1 GLU 116 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 1nhiA1 GLU 116 HG3 0.02 0.06 -0.02 -0.04 2.34 2.35 1nhiA1 GLN 117 H 0.06 0.43 -0.38 -0.55 8.47 8.03 1nhiA1 GLN 117 HA 0.08 0.09 0.96 -0.75 4.36 4.73 1nhiA1 GLN 117 HB2 0.10 0.03 0.18 -0.04 2.15 2.42 1nhiA1 GLN 117 HB3 0.16 0.19 0.12 -0.04 2.02 2.45 1nhiA1 GLN 117 HG2 0.12 0.02 0.03 -0.04 2.40 2.52 1nhiA1 GLN 117 HG3 0.08 -0.11 -0.07 -0.04 2.39 2.25 1nhiA1 GLN 117 HE21 0.39 0.00 0.12 -0.04 6.97 7.44 1nhiA1 GLN 117 HE22 0.26 0.55 0.23 -0.04 7.69 8.69 1nhiA1 GLN 118 H 0.07 0.06 0.22 -0.55 8.47 8.28 1nhiA1 GLN 118 HA 0.02 0.17 0.63 -0.75 4.36 4.43 1nhiA1 GLN 118 HB2 0.04 -0.06 0.12 -0.04 2.15 2.21 1nhiA1 GLN 118 HB3 0.01 0.00 0.08 -0.04 2.02 2.08 1nhiA1 GLN 118 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1nhiA1 GLN 118 HG3 0.02 0.06 -0.03 -0.04 2.39 2.41 1nhiA1 GLN 118 HE21 0.03 0.03 0.05 -0.04 6.97 7.04 1nhiA1 GLN 118 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 1nhiA1 GLU 119 H 0.09 -0.08 0.08 -0.55 8.60 8.15 1nhiA1 GLU 119 HA -0.13 0.21 0.89 -0.75 4.29 4.50 1nhiA1 GLU 119 HB2 0.23 -0.09 0.08 -0.04 2.09 2.27 1nhiA1 GLU 119 HB3 -0.56 0.13 0.08 -0.04 1.99 1.60 1nhiA1 GLU 119 HG2 -0.11 0.07 0.00 -0.04 2.34 2.26 1nhiA1 GLU 119 HG3 0.04 -0.11 -0.03 -0.04 2.34 2.20 1nhiA1 ALA 120 H -0.32 0.26 0.29 -0.55 8.40 8.09 1nhiA1 ALA 120 HA 0.01 0.20 0.90 -0.75 4.34 4.69 1nhiA1 ALA 120 HB3 -0.03 0.08 -0.18 -0.04 1.41 1.24 1nhiA1 TRP 121 H 0.13 0.61 0.36 -0.55 7.97 8.53 1nhiA1 TRP 121 HA -0.01 0.19 0.98 -0.75 4.62 5.03 1nhiA1 TRP 121 HB2 -0.03 -0.04 0.02 -0.04 3.23 3.15 1nhiA1 TRP 121 HB3 -0.03 0.04 0.06 -0.04 3.23 3.26 1nhiA1 TRP 121 HD1 -0.01 0.05 -0.17 -0.04 7.22 7.05 1nhiA1 TRP 121 HE1 -0.00 -0.05 -0.12 -0.04 10.20 9.98 1nhiA1 TRP 121 HE3 -0.02 0.07 -0.49 -0.04 7.59 7.11 1nhiA1 TRP 121 HZ2 -0.00 -0.04 -0.03 -0.04 7.44 7.33 1nhiA1 TRP 121 HZ3 -0.01 0.02 -0.09 -0.04 7.13 7.00 1nhiA1 TRP 121 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1nhiA1 GLN 122 H 0.22 0.76 0.36 -0.55 8.47 9.26 1nhiA1 GLN 122 HA 0.07 0.34 1.14 -0.75 4.36 5.15 1nhiA1 GLN 122 HB2 0.05 -0.05 -0.15 -0.04 2.15 1.96 1nhiA1 GLN 122 HB3 0.08 0.01 -0.00 -0.04 2.02 2.07 1nhiA1 GLN 122 HG2 0.15 -0.01 -0.22 -0.04 2.40 2.29 1nhiA1 GLN 122 HG3 0.09 0.02 -0.11 -0.04 2.39 2.35 1nhiA1 GLN 122 HE21 0.08 -0.02 -0.08 -0.04 6.97 6.91 1nhiA1 GLN 122 HE22 0.18 -0.01 -0.12 -0.04 7.69 7.69 1nhiA1 ALA 123 H 0.05 0.71 0.45 -0.55 8.40 9.07 1nhiA1 ALA 123 HA -0.14 0.39 1.09 -0.75 4.34 4.93 1nhiA1 ALA 123 HB3 -0.03 -0.04 -0.05 -0.04 1.41 1.25 1nhiA1 TYR 124 H -0.32 0.44 0.38 -0.55 8.29 8.24 1nhiA1 TYR 124 HA 0.01 0.11 0.65 -0.75 4.56 4.58 1nhiA1 TYR 124 HB2 0.00 0.13 0.17 -0.04 3.06 3.32 1nhiA1 TYR 124 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 1nhiA1 TYR 124 HD2 0.01 0.04 -0.38 -0.04 7.15 6.78 1nhiA1 TYR 124 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1nhiA1 ALA 125 H 0.15 0.22 0.22 -0.55 8.40 8.45 1nhiA1 ALA 125 HA 0.08 0.30 0.76 -0.75 4.34 4.73 1nhiA1 ALA 125 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 1nhiA1 GLU 126 H 0.09 0.50 0.16 -0.55 8.60 8.80 1nhiA1 GLU 126 HA 0.09 0.22 0.83 -0.75 4.29 4.67 1nhiA1 GLU 126 HB2 0.12 0.03 -0.02 -0.04 2.09 2.18 1nhiA1 GLU 126 HB3 0.08 -0.11 0.07 -0.04 1.99 1.99 1nhiA1 GLU 126 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 1nhiA1 GLU 126 HG3 0.30 0.03 -0.49 -0.04 2.34 2.14 1nhiA1 GLY 127 H 0.06 0.17 0.15 -0.55 8.43 8.27 1nhiA1 GLY 127 HA2 0.04 0.08 0.43 -0.51 4.01 4.05 1nhiA1 GLY 127 HA3 0.04 0.05 0.48 -0.51 4.01 4.07 1nhiA1 ARG 128 H 0.02 0.19 0.20 -0.55 8.46 8.32 1nhiA1 ARG 128 HA 0.01 0.09 0.45 -0.75 4.34 4.13 1nhiA1 ARG 128 HB2 0.01 0.01 0.16 -0.04 1.90 2.05 1nhiA1 ARG 128 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 1nhiA1 ARG 128 HG2 0.01 0.02 0.10 -0.04 1.67 1.76 1nhiA1 ARG 128 HG3 0.01 -0.02 0.12 -0.04 1.67 1.74 1nhiA1 ARG 128 HD2 0.01 0.01 0.07 -0.04 3.22 3.27 1nhiA1 ARG 128 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 1nhiA1 ASP 129 H 0.02 0.03 -0.24 -0.55 8.40 7.66 1nhiA1 ASP 129 HA 0.01 0.16 0.82 -0.75 4.63 4.87 1nhiA1 ASP 129 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1nhiA1 ASP 129 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 1nhiA1 MET 130 H 0.03 0.38 -0.40 -0.55 8.47 7.93 1nhiA1 MET 130 HA 0.04 0.09 0.18 -0.75 4.52 4.07 1nhiA1 MET 130 HB2 0.01 0.12 -0.11 -0.04 2.15 2.13 1nhiA1 MET 130 HB3 0.02 -0.01 0.07 -0.04 2.03 2.06 1nhiA1 MET 130 HG2 0.01 -0.11 -0.43 -0.04 2.63 2.06 1nhiA1 MET 130 HG3 0.00 0.01 -0.26 -0.04 2.56 2.28 1nhiA1 MET 130 HE3 0.02 0.02 -0.21 -0.04 2.10 1.89 1nhiA1 ASN 131 H 0.03 0.21 0.03 -0.55 8.53 8.26 1nhiA1 ASN 131 HA 0.00 0.08 0.49 -0.75 4.76 4.58 1nhiA1 ASN 131 HB2 0.03 -0.05 0.07 -0.04 2.88 2.89 1nhiA1 ASN 131 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 1nhiA1 ASN 131 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1nhiA1 ASN 131 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 1nhiA1 VAL 132 H -0.02 0.10 0.21 -0.55 8.24 7.98 1nhiA1 VAL 132 HA -0.04 0.35 0.98 -0.75 4.13 4.67 1nhiA1 VAL 132 HB -0.05 -0.08 0.08 -0.04 2.12 2.04 1nhiA1 VAL 132 HG13 -0.08 -0.04 -0.28 -0.04 0.97 0.52 1nhiA1 VAL 132 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.86 1nhiA1 THR 133 H -0.29 0.65 0.39 -0.55 8.28 8.48 1nhiA1 THR 133 HA -0.15 0.14 0.94 -0.75 4.39 4.57 1nhiA1 THR 133 HB -1.09 0.01 0.13 -0.04 4.32 3.33 1nhiA1 THR 133 HG23 -0.16 -0.00 -0.16 -0.04 1.22 0.86 1nhiA1 VAL 134 H -0.10 0.24 0.18 -0.55 8.24 8.01 1nhiA1 VAL 134 HA -0.05 0.34 1.05 -0.75 4.13 4.71 1nhiA1 VAL 134 HB -0.11 -0.03 0.11 -0.04 2.12 2.05 1nhiA1 VAL 134 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.76 1nhiA1 VAL 134 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 1nhiA1 LYS 135 H 0.15 0.72 0.40 -0.55 8.42 9.12 1nhiA1 LYS 135 HA 0.26 0.15 0.89 -0.75 4.32 4.87 1nhiA1 LYS 135 HB2 0.08 0.04 0.12 -0.04 1.87 2.08 1nhiA1 LYS 135 HB3 0.06 -0.04 -0.14 -0.04 1.79 1.63 1nhiA1 LYS 135 HG2 0.05 0.02 -0.09 -0.04 1.46 1.41 1nhiA1 LYS 135 HG3 0.09 -0.02 -0.17 -0.04 1.46 1.32 1nhiA1 LYS 135 HD2 0.11 -0.04 -0.09 -0.04 1.69 1.63 1nhiA1 LYS 135 HD3 0.07 0.06 -0.04 -0.04 1.68 1.72 1nhiA1 LYS 135 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 1nhiA1 LYS 135 HE3 0.20 -0.02 -0.12 -0.04 2.99 3.01 1nhiA1 PRO 136 HA -0.84 0.17 0.64 -0.51 4.44 3.90 1nhiA1 PRO 136 HB2 -0.17 0.00 0.05 -0.04 2.28 2.12 1nhiA1 PRO 136 HB3 -0.48 0.04 0.14 -0.04 2.02 1.68 1nhiA1 PRO 136 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1nhiA1 PRO 136 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1nhiA1 PRO 136 HD2 0.04 0.10 0.23 -0.04 3.68 4.02 1nhiA1 PRO 136 HD3 0.22 0.13 0.28 -0.04 3.65 4.24 1nhiA1 ALA 137 H -0.46 0.60 0.28 -0.55 8.40 8.27 1nhiA1 ALA 137 HA -0.09 0.11 0.55 -0.75 4.34 4.16 1nhiA1 ALA 137 HB3 -0.03 0.01 -0.29 -0.04 1.41 1.06 1nhiA1 ALA 138 H -0.02 0.23 0.09 -0.55 8.40 8.15 1nhiA1 ALA 138 HA -0.06 0.15 0.84 -0.75 4.34 4.51 1nhiA1 ALA 138 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 1nhiA1 HIS 139 H 0.03 0.31 0.06 -0.55 8.41 8.26 1nhiA1 HIS 139 HA -0.02 0.08 0.40 -0.75 4.63 4.34 1nhiA1 HIS 139 HB2 -0.02 -0.00 -0.50 -0.04 3.26 2.70 1nhiA1 HIS 139 HB3 -0.01 -0.02 -0.28 -0.04 3.20 2.85 1nhiA1 HIS 139 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.84 1nhiA1 HIS 139 HE1 0.02 -0.06 -0.55 -0.04 7.75 7.11 1nhiA1 PRO 140 HA 0.00 0.10 0.51 -0.51 4.44 4.54 1nhiA1 PRO 140 HB2 -0.03 0.10 0.04 -0.04 2.28 2.35 1nhiA1 PRO 140 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 1nhiA1 PRO 140 HG2 -0.24 0.11 -0.17 -0.04 2.03 1.69 1nhiA1 PRO 140 HG3 -0.19 0.00 -0.04 -0.04 2.03 1.76 1nhiA1 PRO 140 HD2 -1.07 0.09 0.07 -0.04 3.68 2.73 1nhiA1 PRO 140 HD3 -0.26 0.08 0.00 -0.04 3.65 3.44 1nhiA1 VAL 141 H 0.04 0.05 0.08 -0.55 8.24 7.85 1nhiA1 VAL 141 HA 0.08 0.14 0.30 -0.75 4.13 3.90 1nhiA1 VAL 141 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 1nhiA1 VAL 141 HG13 0.04 0.02 -0.14 -0.04 0.97 0.86 1nhiA1 VAL 141 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 1nhiA1 GLY 142 H 0.10 0.45 0.35 -0.55 8.43 8.77 1nhiA1 GLY 142 HA2 0.07 0.02 0.18 -0.51 4.01 3.77 1nhiA1 GLY 142 HA3 0.13 0.28 0.92 -0.51 4.01 4.83 1nhiA1 THR 143 H 0.11 0.31 0.30 -0.55 8.28 8.45 1nhiA1 THR 143 HA -0.22 0.34 1.19 -0.75 4.39 4.96 1nhiA1 THR 143 HB 0.01 -0.08 0.02 -0.04 4.32 4.24 1nhiA1 THR 143 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 1nhiA1 THR 144 H -0.17 0.72 0.45 -0.55 8.28 8.73 1nhiA1 THR 144 HA 0.08 0.29 1.22 -0.75 4.39 5.22 1nhiA1 THR 144 HB 0.11 -0.03 0.15 -0.04 4.32 4.51 1nhiA1 THR 144 HG23 0.07 -0.02 -0.22 -0.04 1.22 1.02 1nhiA1 LEU 145 H 0.03 0.69 0.42 -0.55 8.37 8.96 1nhiA1 LEU 145 HA 0.01 0.30 1.12 -0.75 4.35 5.03 1nhiA1 LEU 145 HB2 0.01 0.01 0.19 -0.04 1.64 1.82 1nhiA1 LEU 145 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 1nhiA1 LEU 145 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1nhiA1 LEU 145 HD13 0.01 0.04 -0.04 -0.04 0.93 0.89 1nhiA1 LEU 145 HD23 0.00 0.03 -0.21 -0.04 0.89 0.67 1nhiA1 GLU 146 H 0.01 0.60 0.35 -0.55 8.60 9.02 1nhiA1 GLU 146 HA 0.01 0.20 1.06 -0.75 4.29 4.81 1nhiA1 GLU 146 HB2 0.01 -0.03 0.23 -0.04 2.09 2.25 1nhiA1 GLU 146 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.97 1nhiA1 GLU 146 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 1nhiA1 GLU 146 HG3 0.03 -0.02 -0.42 -0.04 2.34 1.89 1nhiA1 VAL 147 H -0.01 0.63 0.27 -0.55 8.24 8.59 1nhiA1 VAL 147 HA -0.02 0.25 0.96 -0.75 4.13 4.57 1nhiA1 VAL 147 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 1nhiA1 VAL 147 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 1nhiA1 VAL 147 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1nhiA1 LEU 148 H -0.05 0.69 0.24 -0.55 8.37 8.70 1nhiA1 LEU 148 HA -0.04 0.27 0.99 -0.75 4.35 4.82 1nhiA1 LEU 148 HB2 -0.09 0.05 0.14 -0.04 1.64 1.70 1nhiA1 LEU 148 HB3 -0.08 0.01 0.09 -0.04 1.64 1.62 1nhiA1 LEU 148 HG -0.03 0.05 0.07 -0.04 1.64 1.69 1nhiA1 LEU 148 HD13 -0.03 -0.02 -0.30 -0.04 0.93 0.55 1nhiA1 LEU 148 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 1nhiA1 ASP 149 H -0.03 0.41 0.24 -0.55 8.40 8.47 1nhiA1 ASP 149 HA 0.01 0.24 0.47 -0.75 4.63 4.59 1nhiA1 ASP 149 HB2 -0.22 0.01 -0.01 -0.04 2.71 2.45 1nhiA1 ASP 149 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 1nhiA1 LEU 150 H -0.04 0.15 -0.17 -0.55 8.37 7.75 1nhiA1 LEU 150 HA -0.14 0.09 0.41 -0.75 4.35 3.96 1nhiA1 LEU 150 HB2 -0.16 0.07 0.05 -0.04 1.64 1.56 1nhiA1 LEU 150 HB3 -0.31 -0.02 -0.03 -0.04 1.64 1.23 1nhiA1 LEU 150 HG -0.28 -0.03 -0.09 -0.04 1.64 1.20 1nhiA1 LEU 150 HD13 -0.50 -0.01 -0.20 -0.04 0.93 0.17 1nhiA1 LEU 150 HD23 -0.97 0.03 -0.05 -0.04 0.89 -0.14 1nhiA1 PHE 151 H -0.08 0.84 0.42 -0.55 8.34 8.97 1nhiA1 PHE 151 HA 0.02 -0.01 0.38 -0.75 4.62 4.26 1nhiA1 PHE 151 HB2 0.05 0.21 0.03 -0.04 3.15 3.40 1nhiA1 PHE 151 HB3 0.03 -0.01 0.16 -0.04 3.06 3.20 1nhiA1 PHE 151 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 1nhiA1 PHE 151 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.27 1nhiA1 PHE 151 HZ 0.01 0.15 -0.30 -0.04 7.32 7.13 1nhiA1 TYR 152 H 0.39 0.48 -0.17 -0.55 8.29 8.44 1nhiA1 TYR 152 HA 0.07 0.07 0.33 -0.75 4.56 4.27 1nhiA1 TYR 152 HB2 0.02 -0.08 0.06 -0.04 3.06 3.03 1nhiA1 TYR 152 HB3 0.02 0.22 0.12 -0.04 2.98 3.30 1nhiA1 TYR 152 HD2 0.01 0.08 -0.08 -0.04 7.15 7.12 1nhiA1 TYR 152 HE2 0.00 0.04 -0.17 -0.04 6.85 6.67 1nhiA1 ASN 153 H -0.58 0.09 -0.31 -0.55 8.53 7.18 1nhiA1 ASN 153 HA -0.35 0.22 0.85 -0.75 4.76 4.73 1nhiA1 ASN 153 HB2 -0.31 -0.03 0.15 -0.04 2.88 2.65 1nhiA1 ASN 153 HB3 -1.09 -0.02 -0.03 -0.04 2.79 1.61 1nhiA1 ASN 153 HD21 -0.04 0.49 0.06 -0.04 7.03 7.49 1nhiA1 ASN 153 HD22 -0.14 -0.14 0.01 -0.04 7.74 7.43 1nhiA1 THR 154 H -0.03 0.35 -0.59 -0.55 8.28 7.46 1nhiA1 THR 154 HA -0.04 0.16 0.76 -0.75 4.39 4.52 1nhiA1 THR 154 HB -0.03 -0.09 0.14 -0.04 4.32 4.30 1nhiA1 THR 154 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1nhiA1 PRO 155 HA 0.01 0.14 0.39 -0.51 4.44 4.48 1nhiA1 PRO 155 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 1nhiA1 PRO 155 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1nhiA1 PRO 155 HG2 -0.02 -0.14 0.08 -0.04 2.03 1.91 1nhiA1 PRO 155 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1nhiA1 PRO 155 HD2 -0.04 0.17 0.01 -0.04 3.68 3.78 1nhiA1 PRO 155 HD3 -0.04 0.21 -0.16 -0.04 3.65 3.62 1nhiA1 ALA 156 H -0.02 0.12 -0.12 -0.55 8.40 7.83 1nhiA1 ALA 156 HA -0.03 0.07 0.39 -0.75 4.34 4.02 1nhiA1 ALA 156 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nhiA1 ARG 157 H -0.08 0.17 -0.17 -0.55 8.46 7.83 1nhiA1 ARG 157 HA 0.09 0.04 0.42 -0.75 4.34 4.13 1nhiA1 ARG 157 HB2 -0.58 0.14 0.13 -0.04 1.90 1.55 1nhiA1 ARG 157 HB3 -0.95 0.05 0.05 -0.04 1.80 0.91 1nhiA1 ARG 157 HG2 -0.19 -0.00 0.05 -0.04 1.67 1.48 1nhiA1 ARG 157 HG3 -0.13 -0.10 0.07 -0.04 1.67 1.46 1nhiA1 ARG 157 HD2 -0.17 -0.01 0.04 -0.04 3.22 3.04 1nhiA1 ARG 157 HD3 -0.27 0.09 0.01 -0.04 3.22 3.01 1nhiA1 ARG 158 H -0.07 0.36 -0.19 -0.55 8.46 8.02 1nhiA1 ARG 158 HA 0.14 -0.00 0.39 -0.75 4.34 4.12 1nhiA1 ARG 158 HB2 0.14 0.14 0.11 -0.04 1.90 2.24 1nhiA1 ARG 158 HB3 0.05 0.08 0.07 -0.04 1.80 1.96 1nhiA1 ARG 158 HG2 0.11 -0.07 0.03 -0.04 1.67 1.70 1nhiA1 ARG 158 HG3 0.24 -0.00 0.06 -0.04 1.67 1.93 1nhiA1 ARG 158 HD2 0.12 -0.07 -0.04 -0.04 3.22 3.18 1nhiA1 ARG 158 HD3 0.17 0.13 -0.19 -0.04 3.22 3.29 1nhiA1 LYS 159 H -0.05 0.40 -0.47 -0.55 8.42 7.74 1nhiA1 LYS 159 HA -0.07 0.02 0.44 -0.75 4.32 3.95 1nhiA1 LYS 159 HB2 -0.34 0.22 0.15 -0.04 1.87 1.86 1nhiA1 LYS 159 HB3 -0.28 -0.09 0.06 -0.04 1.79 1.44 1nhiA1 LYS 159 HG2 -0.07 0.15 0.08 -0.04 1.46 1.58 1nhiA1 LYS 159 HG3 -0.12 -0.09 0.07 -0.04 1.46 1.28 1nhiA1 LYS 159 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.55 1nhiA1 LYS 159 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1nhiA1 LYS 159 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1nhiA1 LYS 159 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1nhiA1 PHE 160 H 0.09 0.44 -0.20 -0.55 8.34 8.12 1nhiA1 PHE 160 HA -0.02 0.04 0.51 -0.75 4.62 4.40 1nhiA1 PHE 160 HB2 -0.10 0.21 0.15 -0.04 3.15 3.37 1nhiA1 PHE 160 HB3 -0.04 -0.09 0.09 -0.04 3.06 2.98 1nhiA1 PHE 160 HD2 -0.08 0.04 0.09 -0.04 7.28 7.29 1nhiA1 PHE 160 HE2 -0.05 -0.05 -0.04 -0.04 7.38 7.20 1nhiA1 PHE 160 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.18 1nhiA1 LEU 161 H 0.10 0.31 -0.41 -0.55 8.37 7.82 1nhiA1 LEU 161 HA 0.12 -0.11 0.44 -0.75 4.35 4.05 1nhiA1 LEU 161 HB2 0.10 0.20 0.16 -0.04 1.64 2.06 1nhiA1 LEU 161 HB3 0.11 -0.06 0.03 -0.04 1.64 1.68 1nhiA1 LEU 161 HG 0.25 0.06 0.10 -0.04 1.64 2.01 1nhiA1 LEU 161 HD13 0.21 -0.00 0.04 -0.04 0.93 1.14 1nhiA1 LEU 161 HD23 0.25 -0.03 0.01 -0.04 0.89 1.08 1nhiA1 ARG 162 H 0.08 -0.03 0.17 -0.55 8.46 8.13 1nhiA1 ARG 162 HA 0.05 0.22 0.61 -0.75 4.34 4.47 1nhiA1 ARG 162 HB2 0.09 -0.06 0.12 -0.04 1.90 2.01 1nhiA1 ARG 162 HB3 0.08 -0.26 0.26 -0.04 1.80 1.83 1nhiA1 ARG 162 HG2 0.06 0.17 0.06 -0.04 1.67 1.92 1nhiA1 ARG 162 HG3 0.08 -0.04 0.05 -0.04 1.67 1.71 1nhiA1 ARG 162 HD2 0.06 -0.10 0.06 -0.04 3.22 3.20 1nhiA1 ARG 162 HD3 0.05 0.12 -0.02 -0.04 3.22 3.33 1nhiA1 THR 163 H 0.07 0.09 0.18 -0.55 8.28 8.07 1nhiA1 THR 163 HA 0.06 0.21 0.49 -0.75 4.39 4.39 1nhiA1 THR 163 HB 0.06 -0.05 0.17 -0.04 4.32 4.46 1nhiA1 THR 163 HG23 0.04 0.06 0.10 -0.04 1.22 1.38 1nhiA1 GLU 164 H 0.08 0.22 0.17 -0.55 8.60 8.52 1nhiA1 GLU 164 HA 0.13 0.16 0.36 -0.75 4.29 4.18 1nhiA1 GLU 164 HB2 0.09 0.03 0.11 -0.04 2.09 2.27 1nhiA1 GLU 164 HB3 0.17 -0.13 -0.11 -0.04 1.99 1.88 1nhiA1 GLU 164 HG2 0.11 0.17 -0.33 -0.04 2.34 2.25 1nhiA1 GLU 164 HG3 0.08 0.11 0.01 -0.04 2.34 2.50 1nhiA1 LYS 165 H 0.10 0.10 -0.16 -0.55 8.42 7.91 1nhiA1 LYS 165 HA 0.19 0.10 0.41 -0.75 4.32 4.27 1nhiA1 LYS 165 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 1nhiA1 LYS 165 HB3 0.08 -0.04 0.07 -0.04 1.79 1.86 1nhiA1 LYS 165 HG2 0.09 0.02 -0.24 -0.04 1.46 1.29 1nhiA1 LYS 165 HG3 0.10 0.03 0.02 -0.04 1.46 1.57 1nhiA1 LYS 165 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1nhiA1 LYS 165 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1nhiA1 LYS 165 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1nhiA1 LYS 165 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 1nhiA1 THR 166 H 0.11 0.03 -0.27 -0.55 8.28 7.59 1nhiA1 THR 166 HA 0.09 0.11 0.42 -0.75 4.39 4.25 1nhiA1 THR 166 HB 0.12 0.06 0.15 -0.04 4.32 4.61 1nhiA1 THR 166 HG23 0.20 0.03 -0.06 -0.04 1.22 1.34 1nhiA1 GLU 167 H 0.14 0.67 -0.06 -0.55 8.60 8.80 1nhiA1 GLU 167 HA 0.17 0.02 0.43 -0.75 4.29 4.15 1nhiA1 GLU 167 HB2 0.12 -0.03 0.16 -0.04 2.09 2.30 1nhiA1 GLU 167 HB3 0.09 0.11 0.12 -0.04 1.99 2.26 1nhiA1 GLU 167 HG2 0.10 0.11 -0.10 -0.04 2.34 2.41 1nhiA1 GLU 167 HG3 0.10 0.07 -0.00 -0.04 2.34 2.46 1nhiA1 PHE 168 H 0.19 0.53 -0.24 -0.55 8.34 8.27 1nhiA1 PHE 168 HA -0.12 0.02 0.45 -0.75 4.62 4.22 1nhiA1 PHE 168 HB2 -0.44 -0.12 0.14 -0.04 3.15 2.68 1nhiA1 PHE 168 HB3 -0.08 0.15 0.15 -0.04 3.06 3.23 1nhiA1 PHE 168 HD2 -0.29 0.00 -0.09 -0.04 7.28 6.86 1nhiA1 PHE 168 HE2 -0.06 0.08 -0.10 -0.04 7.38 7.26 1nhiA1 PHE 168 HZ -0.01 0.03 -0.16 -0.04 7.32 7.13 1nhiA1 ASN 169 H 0.09 0.49 -0.17 -0.55 8.53 8.40 1nhiA1 ASN 169 HA -0.12 0.01 0.43 -0.75 4.76 4.32 1nhiA1 ASN 169 HB2 -0.08 0.15 0.22 -0.04 2.88 3.13 1nhiA1 ASN 169 HB3 -0.14 -0.02 0.04 -0.04 2.79 2.63 1nhiA1 ASN 169 HD21 0.05 -0.06 -0.08 -0.04 7.03 6.90 1nhiA1 ASN 169 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1nhiA1 HIS 170 H 0.04 0.43 -0.25 -0.55 8.41 8.09 1nhiA1 HIS 170 HA -0.06 0.08 0.48 -0.75 4.63 4.38 1nhiA1 HIS 170 HB2 -0.03 0.12 0.16 -0.04 3.26 3.46 1nhiA1 HIS 170 HB3 -0.04 -0.07 0.03 -0.04 3.20 3.07 1nhiA1 HIS 170 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 1nhiA1 HIS 170 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 1nhiA1 ILE 171 H -0.15 0.37 -0.22 -0.55 8.25 7.69 1nhiA1 ILE 171 HA -0.09 0.00 0.51 -0.75 4.18 3.85 1nhiA1 ILE 171 HB -0.52 0.15 0.19 -0.04 1.89 1.67 1nhiA1 ILE 171 HG12 -0.05 -0.07 -0.14 -0.04 1.49 1.19 1nhiA1 ILE 171 HG13 -0.05 0.16 0.06 -0.04 1.21 1.33 1nhiA1 ILE 171 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1nhiA1 ILE 171 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1nhiA1 ASP 172 H -0.57 0.69 -0.01 -0.55 8.40 7.96 1nhiA1 ASP 172 HA -0.24 -0.02 0.35 -0.75 4.63 3.96 1nhiA1 ASP 172 HB2 -0.68 -0.01 0.08 -0.04 2.71 2.05 1nhiA1 ASP 172 HB3 -0.24 0.14 0.15 -0.04 2.70 2.71 1nhiA1 GLU 173 H -0.16 0.48 -0.28 -0.55 8.60 8.10 1nhiA1 GLU 173 HA -0.08 0.06 0.44 -0.75 4.29 3.95 1nhiA1 GLU 173 HB2 -0.10 0.06 0.13 -0.04 2.09 2.13 1nhiA1 GLU 173 HB3 -0.08 0.06 0.17 -0.04 1.99 2.11 1nhiA1 GLU 173 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.26 1nhiA1 GLU 173 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.10 1nhiA1 ILE 174 H -0.08 0.50 -0.15 -0.55 8.25 7.96 1nhiA1 ILE 174 HA -0.07 0.02 0.42 -0.75 4.18 3.79 1nhiA1 ILE 174 HB -0.06 0.08 0.27 -0.04 1.89 2.14 1nhiA1 ILE 174 HG12 -0.01 0.09 0.07 -0.04 1.49 1.60 1nhiA1 ILE 174 HG13 -0.01 -0.04 -0.02 -0.04 1.21 1.10 1nhiA1 ILE 174 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1nhiA1 ILE 174 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1nhiA1 ILE 175 H -0.09 0.65 -0.14 -0.55 8.25 8.12 1nhiA1 ILE 175 HA -0.05 -0.01 0.36 -0.75 4.18 3.73 1nhiA1 ILE 175 HB -0.00 0.13 0.07 -0.04 1.89 2.04 1nhiA1 ILE 175 HG12 -0.07 0.25 -0.00 -0.04 1.49 1.63 1nhiA1 ILE 175 HG13 -0.01 -0.07 -0.08 -0.04 1.21 1.01 1nhiA1 ILE 175 HG23 0.14 -0.02 -0.15 -0.04 0.93 0.86 1nhiA1 ILE 175 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1nhiA1 ARG 176 H -0.10 0.44 -0.35 -0.55 8.46 7.90 1nhiA1 ARG 176 HA -0.28 -0.00 0.38 -0.75 4.34 3.68 1nhiA1 ARG 176 HB2 -0.08 0.10 0.16 -0.04 1.90 2.04 1nhiA1 ARG 176 HB3 -0.20 0.21 0.22 -0.04 1.80 2.00 1nhiA1 ARG 176 HG2 -0.16 -0.01 -0.08 -0.04 1.67 1.38 1nhiA1 ARG 176 HG3 -0.20 -0.08 -0.07 -0.04 1.67 1.27 1nhiA1 ARG 176 HD2 0.01 0.16 -0.05 -0.04 3.22 3.30 1nhiA1 ARG 176 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1nhiA1 ARG 177 H -0.25 0.56 -0.06 -0.55 8.46 8.16 1nhiA1 ARG 177 HA -0.42 0.01 0.35 -0.75 4.34 3.52 1nhiA1 ARG 177 HB2 -0.14 0.12 0.15 -0.04 1.90 1.99 1nhiA1 ARG 177 HB3 -0.16 -0.06 0.04 -0.04 1.80 1.58 1nhiA1 ARG 177 HG2 -0.67 -0.04 0.04 -0.04 1.67 0.95 1nhiA1 ARG 177 HG3 -0.32 0.23 0.10 -0.04 1.67 1.64 1nhiA1 ARG 177 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1nhiA1 ARG 177 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.03 1nhiA1 ILE 178 H -0.12 0.48 -0.25 -0.55 8.25 7.81 1nhiA1 ILE 178 HA -0.01 0.03 0.47 -0.75 4.18 3.91 1nhiA1 ILE 178 HB -0.07 0.07 0.10 -0.04 1.89 1.95 1nhiA1 ILE 178 HG12 0.00 -0.04 0.00 -0.04 1.49 1.42 1nhiA1 ILE 178 HG13 -0.03 0.18 0.04 -0.04 1.21 1.36 1nhiA1 ILE 178 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1nhiA1 ILE 178 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1nhiA1 ALA 179 H -0.25 0.72 -0.10 -0.55 8.40 8.21 1nhiA1 ALA 179 HA -0.27 0.06 0.34 -0.75 4.34 3.72 1nhiA1 ALA 179 HB3 -0.73 0.01 0.06 -0.04 1.41 0.71 1nhiA1 LEU 180 H -0.30 0.39 -0.46 -0.55 8.37 7.45 1nhiA1 LEU 180 HA -0.73 0.03 0.45 -0.75 4.35 3.34 1nhiA1 LEU 180 HB2 -0.10 0.13 0.01 -0.04 1.64 1.64 1nhiA1 LEU 180 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 1nhiA1 LEU 180 HG -0.28 0.11 -0.08 -0.04 1.64 1.36 1nhiA1 LEU 180 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.67 1nhiA1 LEU 180 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 1nhiA1 ALA 181 H -0.23 0.31 -0.35 -0.55 8.40 7.58 1nhiA1 ALA 181 HA -0.45 -0.01 0.44 -0.75 4.34 3.57 1nhiA1 ALA 181 HB3 -0.06 0.06 0.10 -0.04 1.41 1.47 1nhiA1 ARG 182 H -0.18 0.43 -0.30 -0.55 8.46 7.86 1nhiA1 ARG 182 HA 0.04 0.11 0.88 -0.75 4.34 4.61 1nhiA1 ARG 182 HB2 -0.04 0.08 0.10 -0.04 1.90 2.00 1nhiA1 ARG 182 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 1nhiA1 ARG 182 HG2 -0.00 -0.00 -0.38 -0.04 1.67 1.25 1nhiA1 ARG 182 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.53 1nhiA1 ARG 182 HD2 0.03 0.11 0.02 -0.04 3.22 3.35 1nhiA1 ARG 182 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 1nhiA1 PHE 183 H 0.33 0.20 -0.07 -0.55 8.34 8.25 1nhiA1 PHE 183 HA -0.00 0.24 0.42 -0.75 4.62 4.52 1nhiA1 PHE 183 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1nhiA1 PHE 183 HB3 0.03 -0.06 0.07 -0.04 3.06 3.06 1nhiA1 PHE 183 HD2 0.01 -0.04 0.00 -0.04 7.28 7.21 1nhiA1 PHE 183 HE2 0.08 0.00 -0.00 -0.04 7.38 7.43 1nhiA1 PHE 183 HZ 0.44 -0.05 -0.02 -0.04 7.32 7.65 1nhiA1 ASP 184 H 0.12 0.05 -0.36 -0.55 8.40 7.67 1nhiA1 ASP 184 HA 0.09 0.11 0.56 -0.75 4.63 4.63 1nhiA1 ASP 184 HB2 0.05 -0.01 0.11 -0.04 2.71 2.82 1nhiA1 ASP 184 HB3 0.07 -0.00 0.04 -0.04 2.70 2.76 1nhiA1 VAL 185 H 0.03 0.43 -0.52 -0.55 8.24 7.64 1nhiA1 VAL 185 HA 0.03 0.23 0.99 -0.75 4.13 4.63 1nhiA1 VAL 185 HB -0.00 0.11 -0.01 -0.04 2.12 2.18 1nhiA1 VAL 185 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.48 1nhiA1 VAL 185 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1nhiA1 THR 186 H 0.04 0.67 0.31 -0.55 8.28 8.75 1nhiA1 THR 186 HA 0.07 0.20 0.65 -0.75 4.39 4.55 1nhiA1 THR 186 HB 0.04 -0.03 0.31 -0.04 4.32 4.59 1nhiA1 THR 186 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 1nhiA1 ILE 187 H 0.12 0.59 0.32 -0.55 8.25 8.73 1nhiA1 ILE 187 HA 0.07 0.24 1.13 -0.75 4.18 4.86 1nhiA1 ILE 187 HB 0.31 -0.06 0.08 -0.04 1.89 2.18 1nhiA1 ILE 187 HG12 0.04 -0.01 -0.26 -0.04 1.49 1.23 1nhiA1 ILE 187 HG13 0.05 0.13 -0.65 -0.04 1.21 0.69 1nhiA1 ILE 187 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 1nhiA1 ILE 187 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1nhiA1 ASN 188 H 0.04 0.64 0.43 -0.55 8.53 9.09 1nhiA1 ASN 188 HA -0.02 0.33 1.12 -0.75 4.76 5.43 1nhiA1 ASN 188 HB2 0.02 -0.07 0.17 -0.04 2.88 2.95 1nhiA1 ASN 188 HB3 0.00 -0.02 0.07 -0.04 2.79 2.80 1nhiA1 ASN 188 HD21 0.01 0.02 -0.14 -0.04 7.03 6.88 1nhiA1 ASN 188 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.57 1nhiA1 LEU 189 H -0.02 0.64 0.41 -0.55 8.37 8.86 1nhiA1 LEU 189 HA 0.07 0.32 1.14 -0.75 4.35 5.13 1nhiA1 LEU 189 HB2 0.07 0.05 -0.09 -0.04 1.64 1.63 1nhiA1 LEU 189 HB3 0.05 -0.07 0.16 -0.04 1.64 1.73 1nhiA1 LEU 189 HG 0.28 -0.04 -0.26 -0.04 1.64 1.58 1nhiA1 LEU 189 HD13 0.09 0.03 0.00 -0.04 0.93 1.01 1nhiA1 LEU 189 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 1nhiA1 SER 190 H 0.10 0.74 0.46 -0.55 8.46 9.21 1nhiA1 SER 190 HA 0.06 0.20 1.10 -0.75 4.49 5.10 1nhiA1 SER 190 HB2 0.04 -0.05 0.00 -0.04 3.95 3.90 1nhiA1 SER 190 HB3 0.02 -0.07 -0.32 -0.04 3.93 3.52 1nhiA1 HIS 191 H -0.00 0.77 0.26 -0.55 8.41 8.89 1nhiA1 HIS 191 HA -0.11 0.22 1.00 -0.75 4.63 4.99 1nhiA1 HIS 191 HB2 -1.12 0.04 -0.11 -0.04 3.26 2.03 1nhiA1 HIS 191 HB3 -0.55 0.08 0.11 -0.04 3.20 2.80 1nhiA1 HIS 191 HD2 -0.10 0.12 -0.19 -0.04 6.97 6.75 1nhiA1 HIS 191 HE1 -0.10 0.04 -0.10 -0.04 7.75 7.55 1nhiA1 ASN 192 H 0.05 0.81 0.47 -0.55 8.53 9.31 1nhiA1 ASN 192 HA -0.07 -0.01 0.44 -0.75 4.76 4.37 1nhiA1 ASN 192 HB2 -0.32 0.22 0.03 -0.04 2.88 2.77 1nhiA1 ASN 192 HB3 -0.17 0.06 0.25 -0.04 2.79 2.89 1nhiA1 ASN 192 HD21 -0.69 -0.12 0.03 -0.04 7.03 6.22 1nhiA1 ASN 192 HD22 -0.73 0.16 -0.07 -0.04 7.74 7.06 1nhiA1 GLY 193 H -0.02 0.06 -0.19 -0.55 8.43 7.74 1nhiA1 GLY 193 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1nhiA1 GLY 193 HA3 -0.03 0.11 0.37 -0.51 4.01 3.95 1nhiA1 LYS 194 H -0.05 0.24 -0.53 -0.55 8.42 7.52 1nhiA1 LYS 194 HA -0.03 0.17 0.98 -0.75 4.32 4.68 1nhiA1 LYS 194 HB2 -0.06 0.04 -0.07 -0.04 1.87 1.74 1nhiA1 LYS 194 HB3 -0.08 0.06 0.12 -0.04 1.79 1.85 1nhiA1 LYS 194 HG2 -0.04 0.13 -0.20 -0.04 1.46 1.32 1nhiA1 LYS 194 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1nhiA1 LYS 194 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.58 1nhiA1 LYS 194 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1nhiA1 LYS 194 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 1nhiA1 LYS 194 HE3 -0.03 0.00 0.01 -0.04 2.99 2.94 1nhiA1 ILE 195 H -0.02 0.17 0.11 -0.55 8.25 7.96 1nhiA1 ILE 195 HA 0.01 -0.01 0.49 -0.75 4.18 3.92 1nhiA1 ILE 195 HB -0.02 0.01 0.11 -0.04 1.89 1.95 1nhiA1 ILE 195 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.37 1nhiA1 ILE 195 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.14 1nhiA1 ILE 195 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.67 1nhiA1 ILE 195 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1nhiA1 VAL 196 H 0.03 0.75 0.63 -0.55 8.24 9.10 1nhiA1 VAL 196 HA 0.01 0.19 0.99 -0.75 4.13 4.57 1nhiA1 VAL 196 HB 0.20 0.00 0.04 -0.04 2.12 2.32 1nhiA1 VAL 196 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.04 1nhiA1 VAL 196 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1nhiA1 ARG 197 H -0.02 0.40 0.41 -0.55 8.46 8.70 1nhiA1 ARG 197 HA -0.22 0.23 0.94 -0.75 4.34 4.54 1nhiA1 ARG 197 HB2 -0.14 -0.10 0.09 -0.04 1.90 1.71 1nhiA1 ARG 197 HB3 -0.77 0.06 -0.00 -0.04 1.80 1.05 1nhiA1 ARG 197 HG2 -0.01 0.00 -0.62 -0.04 1.67 1.00 1nhiA1 ARG 197 HG3 0.02 -0.05 -0.10 -0.04 1.67 1.51 1nhiA1 ARG 197 HD2 0.11 0.01 -0.04 -0.04 3.22 3.25 1nhiA1 ARG 197 HD3 -0.29 0.01 -0.02 -0.04 3.22 2.88 1nhiA1 GLN 198 H -0.36 0.24 0.03 -0.55 8.47 7.84 1nhiA1 GLN 198 HA -0.12 0.22 0.93 -0.75 4.36 4.63 1nhiA1 GLN 198 HB2 -0.09 0.00 0.13 -0.04 2.15 2.16 1nhiA1 GLN 198 HB3 -0.05 0.02 0.05 -0.04 2.02 1.99 1nhiA1 GLN 198 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.30 1nhiA1 GLN 198 HG3 -0.07 -0.08 -0.52 -0.04 2.39 1.68 1nhiA1 GLN 198 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1nhiA1 GLN 198 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1nhiA1 TYR 199 H -0.13 0.60 0.20 -0.55 8.29 8.41 1nhiA1 TYR 199 HA -0.00 0.07 0.71 -0.75 4.56 4.58 1nhiA1 TYR 199 HB2 -0.02 -0.06 0.24 -0.04 3.06 3.17 1nhiA1 TYR 199 HB3 -0.03 0.12 0.04 -0.04 2.98 3.06 1nhiA1 TYR 199 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.05 1nhiA1 TYR 199 HE2 -0.04 0.02 -0.14 -0.04 6.85 6.65 1nhiA1 ARG 200 H 0.11 0.15 0.18 -0.55 8.46 8.35 1nhiA1 ARG 200 HA 0.06 0.09 0.97 -0.75 4.34 4.70 1nhiA1 ARG 200 HB2 0.05 0.09 -0.01 -0.04 1.90 1.98 1nhiA1 ARG 200 HB3 0.04 -0.03 0.00 -0.04 1.80 1.77 1nhiA1 ARG 200 HG2 0.05 0.03 0.11 -0.04 1.67 1.82 1nhiA1 ARG 200 HG3 0.07 -0.00 0.05 -0.04 1.67 1.75 1nhiA1 ARG 200 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1nhiA1 ARG 200 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1nhiA1 ALA 201 H 0.06 0.02 0.05 -0.55 8.40 7.98 1nhiA1 ALA 201 HA 0.08 0.29 0.18 -0.75 4.34 4.13 1nhiA1 ALA 201 HB3 0.05 -0.01 -0.14 -0.04 1.41 1.26 1nhiA1 VAL 202 H 0.12 0.75 0.25 -0.55 8.24 8.81 1nhiA1 VAL 202 HA 0.08 0.09 0.70 -0.75 4.13 4.24 1nhiA1 VAL 202 HB 0.15 -0.07 0.01 -0.04 2.12 2.18 1nhiA1 VAL 202 HG13 0.03 0.01 -0.37 -0.04 0.97 0.60 1nhiA1 VAL 202 HG23 0.22 0.02 0.05 -0.04 0.95 1.19 1nhiA1 PRO 203 HA 0.03 0.09 0.30 -0.51 4.44 4.35 1nhiA1 PRO 203 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 1nhiA1 PRO 203 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1nhiA1 PRO 203 HG2 0.03 -0.04 -0.05 -0.04 2.03 1.92 1nhiA1 PRO 203 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1nhiA1 PRO 203 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 1nhiA1 PRO 203 HD3 0.04 0.29 0.17 -0.04 3.65 4.12 1nhiA1 GLU 204 H 0.02 0.11 0.12 -0.55 8.60 8.29 1nhiA1 GLU 204 HA 0.01 0.04 0.44 -0.75 4.29 4.02 1nhiA1 GLU 204 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 1nhiA1 GLU 204 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 1nhiA1 GLU 204 HG2 0.01 -0.01 0.09 -0.04 2.34 2.40 1nhiA1 GLU 204 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1nhiA1 GLY 205 H -0.00 0.13 0.20 -0.55 8.43 8.21 1nhiA1 GLY 205 HA2 -0.02 0.01 0.35 -0.51 4.01 3.85 1nhiA1 GLY 205 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 1nhiA1 GLY 206 H 0.01 0.41 -0.87 -0.55 8.43 7.43 1nhiA1 GLY 206 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1nhiA1 GLY 206 HA3 0.02 0.00 0.09 -0.51 4.01 3.61 1nhiA1 GLN 207 H 0.02 0.12 0.11 -0.55 8.47 8.18 1nhiA1 GLN 207 HA 0.02 0.15 0.67 -0.75 4.36 4.45 1nhiA1 GLN 207 HB2 0.02 0.07 0.14 -0.04 2.15 2.35 1nhiA1 GLN 207 HB3 0.03 -0.04 0.16 -0.04 2.02 2.13 1nhiA1 GLN 207 HG2 0.03 0.03 0.01 -0.04 2.40 2.43 1nhiA1 GLN 207 HG3 0.04 -0.25 0.03 -0.04 2.39 2.17 1nhiA1 GLN 207 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 1nhiA1 GLN 207 HE22 0.06 -0.12 0.08 -0.04 7.69 7.67 1nhiA1 LYS 208 H 0.02 0.26 0.18 -0.55 8.42 8.33 1nhiA1 LYS 208 HA 0.04 0.17 0.58 -0.75 4.32 4.35 1nhiA1 LYS 208 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 1nhiA1 LYS 208 HB3 -0.50 0.01 0.07 -0.04 1.79 1.33 1nhiA1 LYS 208 HG2 -0.39 0.03 -0.05 -0.04 1.46 1.00 1nhiA1 LYS 208 HG3 -0.15 0.11 -0.04 -0.04 1.46 1.34 1nhiA1 LYS 208 HD2 -0.27 -0.00 0.01 -0.04 1.69 1.38 1nhiA1 LYS 208 HD3 -1.13 0.02 -0.01 -0.04 1.68 0.52 1nhiA1 LYS 208 HE2 -0.30 -0.01 -0.03 -0.04 2.99 2.61 1nhiA1 LYS 208 HE3 -0.19 0.04 -0.02 -0.04 2.99 2.78 1nhiA1 GLU 209 H 0.05 0.11 -0.10 -0.55 8.60 8.11 1nhiA1 GLU 209 HA -0.14 0.08 0.34 -0.75 4.29 3.82 1nhiA1 GLU 209 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 1nhiA1 GLU 209 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 1nhiA1 GLU 209 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 1nhiA1 GLU 209 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 1nhiA1 ARG 210 H 0.04 0.16 -0.53 -0.55 8.46 7.58 1nhiA1 ARG 210 HA 0.03 0.06 0.36 -0.75 4.34 4.03 1nhiA1 ARG 210 HB2 0.07 0.09 0.08 -0.04 1.90 2.09 1nhiA1 ARG 210 HB3 0.05 0.02 0.01 -0.04 1.80 1.84 1nhiA1 ARG 210 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1nhiA1 ARG 210 HG3 0.04 -0.10 -0.01 -0.04 1.67 1.56 1nhiA1 ARG 210 HD2 0.05 0.12 0.08 -0.04 3.22 3.43 1nhiA1 ARG 210 HD3 0.04 0.00 0.03 -0.04 3.22 3.24 1nhiA1 ARG 211 H 0.14 0.21 -0.08 -0.55 8.46 8.18 1nhiA1 ARG 211 HA 0.10 0.06 0.48 -0.75 4.34 4.23 1nhiA1 ARG 211 HB2 0.16 0.10 0.11 -0.04 1.90 2.22 1nhiA1 ARG 211 HB3 0.36 0.03 0.14 -0.04 1.80 2.30 1nhiA1 ARG 211 HG2 -0.11 -0.02 -0.35 -0.04 1.67 1.15 1nhiA1 ARG 211 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.52 1nhiA1 ARG 211 HD2 -0.28 -0.05 0.00 -0.04 3.22 2.85 1nhiA1 ARG 211 HD3 -0.44 0.13 -0.15 -0.04 3.22 2.73 1nhiA1 LEU 212 H 0.12 0.57 -0.10 -0.55 8.37 8.41 1nhiA1 LEU 212 HA -0.01 0.05 0.34 -0.75 4.35 3.98 1nhiA1 LEU 212 HB2 -0.32 0.04 0.02 -0.04 1.64 1.33 1nhiA1 LEU 212 HB3 -0.24 0.03 0.11 -0.04 1.64 1.49 1nhiA1 LEU 212 HG -0.13 -0.02 -0.29 -0.04 1.64 1.16 1nhiA1 LEU 212 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 1nhiA1 LEU 212 HD23 -1.61 -0.00 -0.11 -0.04 0.89 -0.87 1nhiA1 GLY 213 H -0.02 0.63 -0.20 -0.55 8.43 8.30 1nhiA1 GLY 213 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 1nhiA1 GLY 213 HA3 0.01 0.07 0.20 -0.51 4.01 3.78 1nhiA1 ALA 214 H 0.04 0.39 -0.29 -0.55 8.40 7.99 1nhiA1 ALA 214 HA 0.05 -0.02 0.41 -0.75 4.34 4.03 1nhiA1 ALA 214 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1nhiA1 ILE 215 H 0.03 0.46 -0.26 -0.55 8.25 7.93 1nhiA1 ILE 215 HA 0.11 0.09 0.68 -0.75 4.18 4.31 1nhiA1 ILE 215 HB -0.08 0.03 0.12 -0.04 1.89 1.92 1nhiA1 ILE 215 HG12 -0.13 -0.06 -0.07 -0.04 1.49 1.19 1nhiA1 ILE 215 HG13 -0.02 0.10 -0.03 -0.04 1.21 1.22 1nhiA1 ILE 215 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 1nhiA1 ILE 215 HD13 -0.47 0.00 -0.17 -0.04 0.88 0.20 1nhiA1 CYS 216 H -0.04 0.64 0.16 -0.55 8.50 8.71 1nhiA1 CYS 216 HA -0.05 0.11 0.61 -0.75 4.58 4.50 1nhiA1 CYS 216 HB2 -0.15 0.05 0.05 -0.04 2.97 2.88 1nhiA1 CYS 216 HB3 -0.40 -0.07 0.03 -0.04 2.97 2.49 1nhiA1 GLY 217 H 0.02 0.31 -0.07 -0.55 8.43 8.15 1nhiA1 GLY 217 HA2 0.03 0.12 0.34 -0.51 4.01 3.99 1nhiA1 GLY 217 HA3 0.04 0.13 0.89 -0.51 4.01 4.56 1nhiA1 THR 218 H 0.03 0.20 0.16 -0.55 8.28 8.12 1nhiA1 THR 218 HA 0.02 0.09 0.43 -0.75 4.39 4.17 1nhiA1 THR 218 HB 0.00 0.04 0.03 -0.04 4.32 4.36 1nhiA1 THR 218 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1nhiA1 ALA 219 H 0.04 0.09 -0.15 -0.55 8.40 7.84 1nhiA1 ALA 219 HA 0.01 0.09 0.37 -0.75 4.34 4.06 1nhiA1 ALA 219 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1nhiA1 PHE 220 H 0.17 0.16 -0.38 -0.55 8.34 7.74 1nhiA1 PHE 220 HA -0.01 0.06 0.34 -0.75 4.62 4.26 1nhiA1 PHE 220 HB2 -0.02 0.05 -0.04 -0.04 3.15 3.10 1nhiA1 PHE 220 HB3 -0.04 0.12 -0.09 -0.04 3.06 3.00 1nhiA1 PHE 220 HD2 -0.07 0.01 -0.20 -0.04 7.28 6.97 1nhiA1 PHE 220 HE2 -0.04 -0.01 -0.33 -0.04 7.38 6.96 1nhiA1 PHE 220 HZ 0.25 -0.02 -0.31 -0.04 7.32 7.20 1nhiA1 LEU 221 H 0.11 0.44 -0.14 -0.55 8.37 8.24 1nhiA1 LEU 221 HA -0.15 -0.01 0.28 -0.75 4.35 3.72 1nhiA1 LEU 221 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 1nhiA1 LEU 221 HB3 -0.01 0.07 0.12 -0.04 1.64 1.78 1nhiA1 LEU 221 HG -0.05 0.05 -0.14 -0.04 1.64 1.46 1nhiA1 LEU 221 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 1nhiA1 LEU 221 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1nhiA1 GLU 222 H -0.05 0.43 -0.44 -0.55 8.60 7.99 1nhiA1 GLU 222 HA -0.06 0.02 0.47 -0.75 4.29 3.97 1nhiA1 GLU 222 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 1nhiA1 GLU 222 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 1nhiA1 GLU 222 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 1nhiA1 GLU 222 HG3 -0.02 0.30 0.06 -0.04 2.34 2.63 1nhiA1 GLN 223 H -0.16 0.36 -0.12 -0.55 8.47 8.00 1nhiA1 GLN 223 HA -0.09 0.15 0.78 -0.75 4.36 4.45 1nhiA1 GLN 223 HB2 -0.15 0.02 0.09 -0.04 2.15 2.07 1nhiA1 GLN 223 HB3 -0.04 -0.22 0.19 -0.04 2.02 1.91 1nhiA1 GLN 223 HG2 -0.05 0.12 0.08 -0.04 2.40 2.51 1nhiA1 GLN 223 HG3 0.01 0.18 0.09 -0.04 2.39 2.63 1nhiA1 GLN 223 HE21 -0.18 -0.03 -0.06 -0.04 6.97 6.66 1nhiA1 GLN 223 HE22 -0.08 -0.03 -0.08 -0.04 7.69 7.47 1nhiA1 ALA 224 H -0.30 0.26 -0.34 -0.55 8.40 7.48 1nhiA1 ALA 224 HA -0.32 -0.05 0.19 -0.75 4.34 3.41 1nhiA1 ALA 224 HB3 -0.44 -0.00 -0.11 -0.04 1.41 0.82 1nhiA1 LEU 225 H 0.07 0.28 0.11 -0.55 8.37 8.29 1nhiA1 LEU 225 HA 0.09 0.12 0.91 -0.75 4.35 4.71 1nhiA1 LEU 225 HB2 0.03 0.03 0.23 -0.04 1.64 1.89 1nhiA1 LEU 225 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 1nhiA1 LEU 225 HG -0.00 0.15 0.01 -0.04 1.64 1.76 1nhiA1 LEU 225 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 1nhiA1 LEU 225 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1nhiA1 ALA 226 H 0.18 0.13 0.11 -0.55 8.40 8.27 1nhiA1 ALA 226 HA -0.23 0.16 0.53 -0.75 4.34 4.04 1nhiA1 ALA 226 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 1nhiA1 ILE 227 H -0.30 0.56 0.39 -0.55 8.25 8.35 1nhiA1 ILE 227 HA -0.05 0.20 0.97 -0.75 4.18 4.56 1nhiA1 ILE 227 HB -0.08 -0.10 -0.22 -0.04 1.89 1.45 1nhiA1 ILE 227 HG12 -0.07 0.09 -0.18 -0.04 1.49 1.29 1nhiA1 ILE 227 HG13 -0.03 0.14 -0.29 -0.04 1.21 0.99 1nhiA1 ILE 227 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.57 1nhiA1 ILE 227 HD13 -0.08 -0.03 -0.26 -0.04 0.88 0.48 1nhiA1 GLU 228 H 0.06 0.24 0.00 -0.55 8.60 8.35 1nhiA1 GLU 228 HA 0.02 0.19 0.84 -0.75 4.29 4.58 1nhiA1 GLU 228 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 1nhiA1 GLU 228 HB3 0.03 0.00 0.20 -0.04 1.99 2.18 1nhiA1 GLU 228 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1nhiA1 GLU 228 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 1nhiA1 TRP 229 H 0.19 0.68 0.24 -0.55 7.97 8.54 1nhiA1 TRP 229 HA -0.05 0.17 0.97 -0.75 4.62 4.96 1nhiA1 TRP 229 HB2 -0.19 0.02 -0.02 -0.04 3.23 2.99 1nhiA1 TRP 229 HB3 -0.31 -0.07 0.11 -0.04 3.23 2.91 1nhiA1 TRP 229 HD1 -1.89 -0.07 -0.18 -0.04 7.22 5.03 1nhiA1 TRP 229 HE1 -0.28 -0.04 -0.04 -0.04 10.20 9.80 1nhiA1 TRP 229 HE3 -0.09 0.06 0.03 -0.04 7.59 7.54 1nhiA1 TRP 229 HZ2 -0.05 -0.05 -0.08 -0.04 7.44 7.22 1nhiA1 TRP 229 HZ3 -0.06 0.03 0.01 -0.04 7.13 7.07 1nhiA1 TRP 229 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.07 1nhiA1 GLN 230 H -0.41 0.27 0.20 -0.55 8.47 7.99 1nhiA1 GLN 230 HA 0.31 0.24 0.88 -0.75 4.36 5.04 1nhiA1 GLN 230 HB2 0.04 -0.01 -0.15 -0.04 2.15 2.00 1nhiA1 GLN 230 HB3 -0.06 -0.03 -0.01 -0.04 2.02 1.87 1nhiA1 GLN 230 HG2 -0.03 -0.12 -0.15 -0.04 2.40 2.05 1nhiA1 GLN 230 HG3 0.04 0.27 0.03 -0.04 2.39 2.68 1nhiA1 GLN 230 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 1nhiA1 GLN 230 HE22 0.01 0.08 -0.15 -0.04 7.69 7.59 1nhiA1 HIS 231 H 0.07 0.81 0.07 -0.55 8.41 8.82 1nhiA1 HIS 231 HA -0.09 0.04 0.55 -0.75 4.63 4.38 1nhiA1 HIS 231 HB2 0.00 0.16 -0.09 -0.04 3.26 3.29 1nhiA1 HIS 231 HB3 -0.01 -0.06 0.03 -0.04 3.20 3.12 1nhiA1 HIS 231 HD2 -0.01 0.05 0.01 -0.04 6.97 6.98 1nhiA1 HIS 231 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 1nhiA1 GLY 232 H -0.16 0.17 0.10 -0.55 8.43 8.00 1nhiA1 GLY 232 HA2 -0.07 0.06 0.35 -0.51 4.01 3.84 1nhiA1 GLY 232 HA3 0.00 0.01 0.56 -0.51 4.01 4.07 1nhiA1 ASP 233 H -0.01 0.10 0.25 -0.55 8.40 8.19 1nhiA1 ASP 233 HA -0.01 0.16 0.52 -0.75 4.63 4.54 1nhiA1 ASP 233 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.76 1nhiA1 ASP 233 HB3 0.01 -0.05 0.12 -0.04 2.70 2.73 1nhiA1 LEU 234 H -0.10 0.29 -0.16 -0.55 8.37 7.86 1nhiA1 LEU 234 HA -0.19 0.24 0.77 -0.75 4.35 4.42 1nhiA1 LEU 234 HB2 -0.54 0.22 0.19 -0.04 1.64 1.46 1nhiA1 LEU 234 HB3 -1.77 0.01 -0.09 -0.04 1.64 -0.25 1nhiA1 LEU 234 HG -0.27 -0.10 0.03 -0.04 1.64 1.26 1nhiA1 LEU 234 HD13 -0.63 -0.01 -0.06 -0.04 0.93 0.19 1nhiA1 LEU 234 HD23 -0.27 0.02 -0.00 -0.04 0.89 0.60 1nhiA1 THR 235 H 0.05 0.47 0.39 -0.55 8.28 8.64 1nhiA1 THR 235 HA 0.35 0.24 0.99 -0.75 4.39 5.21 1nhiA1 THR 235 HB 0.10 -0.08 0.08 -0.04 4.32 4.37 1nhiA1 THR 235 HG23 0.09 -0.00 -0.13 -0.04 1.22 1.14 1nhiA1 LEU 236 H 0.30 0.87 0.39 -0.55 8.37 9.38 1nhiA1 LEU 236 HA 0.22 0.29 1.07 -0.75 4.35 5.18 1nhiA1 LEU 236 HB2 0.20 -0.05 -0.10 -0.04 1.64 1.64 1nhiA1 LEU 236 HB3 0.09 -0.06 0.12 -0.04 1.64 1.75 1nhiA1 LEU 236 HG 0.01 0.05 -0.26 -0.04 1.64 1.40 1nhiA1 LEU 236 HD13 0.08 0.03 -0.05 -0.04 0.93 0.94 1nhiA1 LEU 236 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.51 1nhiA1 ARG 237 H 0.16 0.59 0.39 -0.55 8.46 9.04 1nhiA1 ARG 237 HA -0.06 0.44 0.90 -0.75 4.34 4.87 1nhiA1 ARG 237 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.81 1nhiA1 ARG 237 HB3 -0.20 -0.01 0.19 -0.04 1.80 1.74 1nhiA1 ARG 237 HG2 -0.04 0.08 -0.03 -0.04 1.67 1.65 1nhiA1 ARG 237 HG3 0.05 -0.14 -0.54 -0.04 1.67 0.99 1nhiA1 ARG 237 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1nhiA1 ARG 237 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 1nhiA1 GLY 238 H -0.45 0.25 0.33 -0.55 8.43 8.02 1nhiA1 GLY 238 HA2 -0.78 -0.01 0.39 -0.51 4.01 3.11 1nhiA1 GLY 238 HA3 0.15 0.31 1.24 -0.51 4.01 5.21 1nhiA1 TRP 239 H 0.55 0.68 0.34 -0.55 7.97 8.99 1nhiA1 TRP 239 HA 0.12 0.40 0.82 -0.75 4.62 5.20 1nhiA1 TRP 239 HB2 0.45 -0.04 -0.08 -0.04 3.23 3.52 1nhiA1 TRP 239 HB3 0.08 -0.05 -0.19 -0.04 3.23 3.04 1nhiA1 TRP 239 HD1 0.04 0.03 -0.39 -0.04 7.22 6.87 1nhiA1 TRP 239 HE1 0.04 -0.02 -0.07 -0.04 10.20 10.10 1nhiA1 TRP 239 HE3 0.41 0.11 0.07 -0.04 7.59 8.14 1nhiA1 TRP 239 HZ2 -0.05 -0.08 -0.08 -0.04 7.44 7.19 1nhiA1 TRP 239 HZ3 0.55 0.08 -0.03 -0.04 7.13 7.69 1nhiA1 TRP 239 HH2 -0.23 0.01 -0.05 -0.04 7.19 6.88 1nhiA1 VAL 240 H 0.22 0.43 0.20 -0.55 8.24 8.54 1nhiA1 VAL 240 HA 0.33 0.14 0.92 -0.75 4.13 4.77 1nhiA1 VAL 240 HB 0.04 0.04 0.06 -0.04 2.12 2.22 1nhiA1 VAL 240 HG13 0.06 0.06 -0.05 -0.04 0.97 1.00 1nhiA1 VAL 240 HG23 0.06 -0.04 -0.28 -0.04 0.95 0.65 1nhiA1 ALA 241 H 0.17 0.56 0.17 -0.55 8.40 8.76 1nhiA1 ALA 241 HA -0.11 0.33 0.39 -0.75 4.34 4.19 1nhiA1 ALA 241 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.27 1nhiA1 ASP 242 H -0.00 0.26 0.19 -0.55 8.40 8.29 1nhiA1 ASP 242 HA 0.01 0.17 0.50 -0.75 4.63 4.55 1nhiA1 ASP 242 HB2 0.06 0.14 0.17 -0.04 2.71 3.04 1nhiA1 ASP 242 HB3 0.14 -0.09 0.16 -0.04 2.70 2.87 1nhiA1 PRO 243 HA 0.01 0.08 0.38 -0.51 4.44 4.41 1nhiA1 PRO 243 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.28 1nhiA1 PRO 243 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1nhiA1 PRO 243 HG2 -0.03 0.05 0.16 -0.04 2.03 2.17 1nhiA1 PRO 243 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 1nhiA1 PRO 243 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1nhiA1 PRO 243 HD3 -0.01 0.30 0.33 -0.04 3.65 4.23 1nhiA1 ASN 244 H -0.06 0.13 -0.23 -0.55 8.53 7.82 1nhiA1 ASN 244 HA -0.13 0.08 0.40 -0.75 4.76 4.35 1nhiA1 ASN 244 HB2 -0.12 0.02 0.09 -0.04 2.88 2.82 1nhiA1 ASN 244 HB3 -0.30 0.01 -0.02 -0.04 2.79 2.44 1nhiA1 ASN 244 HD21 -0.20 -0.03 0.01 -0.04 7.03 6.76 1nhiA1 ASN 244 HD22 -0.41 0.01 -0.05 -0.04 7.74 7.25 1nhiA1 HIS 245 H -0.01 0.43 -0.56 -0.55 8.41 7.73 1nhiA1 HIS 245 HA -0.00 0.16 0.82 -0.75 4.63 4.85 1nhiA1 HIS 245 HB2 -0.02 0.02 0.08 -0.04 3.26 3.30 1nhiA1 HIS 245 HB3 -0.01 -0.06 0.17 -0.04 3.20 3.26 1nhiA1 HIS 245 HD2 -0.02 0.00 -0.06 -0.04 6.97 6.85 1nhiA1 HIS 245 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1nhiA1 THR 246 H 0.01 0.45 -0.21 -0.55 8.28 7.98 1nhiA1 THR 246 HA 0.05 0.03 0.84 -0.75 4.39 4.56 1nhiA1 THR 246 HB 0.03 0.16 0.09 -0.04 4.32 4.55 1nhiA1 THR 246 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 1nhiA1 THR 247 H 0.04 0.03 0.12 -0.55 8.28 7.92 1nhiA1 THR 247 HA 0.02 0.33 0.83 -0.75 4.39 4.80 1nhiA1 THR 247 HB 0.02 0.03 0.14 -0.04 4.32 4.46 1nhiA1 THR 247 HG23 0.03 0.05 -0.12 -0.04 1.22 1.15 1nhiA1 PRO 248 HA -0.00 0.15 0.36 -0.51 4.44 4.44 1nhiA1 PRO 248 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1nhiA1 PRO 248 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1nhiA1 PRO 248 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1nhiA1 PRO 248 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 1nhiA1 PRO 248 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1nhiA1 PRO 248 HD3 0.01 0.23 0.21 -0.04 3.65 4.05 1nhiA1 ALA 249 H 0.01 0.08 -0.26 -0.55 8.40 7.68 1nhiA1 ALA 249 HA -0.01 0.12 0.39 -0.75 4.34 4.09 1nhiA1 ALA 249 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1nhiA1 LEU 250 H 0.02 0.01 -0.18 -0.55 8.37 7.67 1nhiA1 LEU 250 HA 0.03 0.09 0.41 -0.75 4.35 4.12 1nhiA1 LEU 250 HB2 0.05 -0.07 0.15 -0.04 1.64 1.72 1nhiA1 LEU 250 HB3 0.12 0.06 -0.01 -0.04 1.64 1.77 1nhiA1 LEU 250 HG 0.05 -0.09 0.01 -0.04 1.64 1.57 1nhiA1 LEU 250 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 1nhiA1 LEU 250 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.87 1nhiA1 ALA 251 H -0.00 0.45 -0.39 -0.55 8.40 7.91 1nhiA1 ALA 251 HA -0.04 0.13 0.06 -0.75 4.34 3.74 1nhiA1 ALA 251 HB3 -0.01 0.04 -0.10 -0.04 1.41 1.30 1nhiA1 GLU 252 H -0.07 0.35 -0.79 -0.55 8.60 7.54 1nhiA1 GLU 252 HA -0.12 0.01 0.43 -0.75 4.29 3.86 1nhiA1 GLU 252 HB2 -0.08 0.20 0.09 -0.04 2.09 2.26 1nhiA1 GLU 252 HB3 -0.09 -0.10 0.10 -0.04 1.99 1.86 1nhiA1 GLU 252 HG2 -0.05 -0.07 0.02 -0.04 2.34 2.20 1nhiA1 GLU 252 HG3 -0.04 0.19 0.10 -0.04 2.34 2.54 1nhiA1 ILE 253 H -0.22 0.56 -0.42 -0.55 8.25 7.62 1nhiA1 ILE 253 HA -0.86 0.08 0.80 -0.75 4.18 3.44 1nhiA1 ILE 253 HB -0.29 0.07 0.28 -0.04 1.89 1.91 1nhiA1 ILE 253 HG12 -0.23 0.01 -0.03 -0.04 1.49 1.19 1nhiA1 ILE 253 HG13 -0.18 0.00 -0.02 -0.04 1.21 0.98 1nhiA1 ILE 253 HG23 -0.69 -0.00 -0.06 -0.04 0.93 0.13 1nhiA1 ILE 253 HD13 -0.20 -0.00 0.06 -0.04 0.88 0.70 1nhiA1 GLN 254 H -0.92 0.24 -0.09 -0.55 8.47 7.15 1nhiA1 GLN 254 HA -1.66 0.13 0.84 -0.75 4.36 2.92 1nhiA1 GLN 254 HB2 -0.37 -0.05 0.15 -0.04 2.15 1.84 1nhiA1 GLN 254 HB3 -0.57 -0.10 0.09 -0.04 2.02 1.40 1nhiA1 GLN 254 HG2 -0.44 0.19 -0.06 -0.04 2.40 2.05 1nhiA1 GLN 254 HG3 -0.31 0.22 -0.29 -0.04 2.39 1.97 1nhiA1 GLN 254 HE21 0.08 -0.23 0.04 -0.04 6.97 6.82 1nhiA1 GLN 254 HE22 0.07 0.79 0.12 -0.04 7.69 8.63 1nhiA1 TYR 255 H -0.58 0.62 0.13 -0.55 8.29 7.91 1nhiA1 TYR 255 HA -0.24 0.17 0.97 -0.75 4.56 4.71 1nhiA1 TYR 255 HB2 -0.04 -0.03 0.19 -0.04 3.06 3.14 1nhiA1 TYR 255 HB3 -0.17 0.03 0.02 -0.04 2.98 2.82 1nhiA1 TYR 255 HD2 -0.16 0.04 -0.04 -0.04 7.15 6.95 1nhiA1 TYR 255 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.64 1nhiA1 CYS 256 H -0.15 0.35 0.30 -0.55 8.50 8.45 1nhiA1 CYS 256 HA 0.06 0.37 1.02 -0.75 4.58 5.28 1nhiA1 CYS 256 HB2 0.09 -0.03 -0.02 -0.04 2.97 2.97 1nhiA1 CYS 256 HB3 0.30 0.01 -0.18 -0.04 2.97 3.05 1nhiA1 TYR 257 H 0.12 0.47 0.35 -0.55 8.29 8.68 1nhiA1 TYR 257 HA 0.06 0.32 0.84 -0.75 4.56 5.02 1nhiA1 TYR 257 HB2 0.06 -0.07 -0.00 -0.04 3.06 3.00 1nhiA1 TYR 257 HB3 0.11 -0.10 -0.30 -0.04 2.98 2.66 1nhiA1 TYR 257 HD2 -0.31 0.09 -0.40 -0.04 7.15 6.48 1nhiA1 TYR 257 HE2 -0.12 0.03 -0.18 -0.04 6.85 6.54 1nhiA1 VAL 258 H 0.19 0.70 0.13 -0.55 8.24 8.71 1nhiA1 VAL 258 HA 0.22 0.22 0.98 -0.75 4.13 4.79 1nhiA1 VAL 258 HB 0.12 0.09 0.08 -0.04 2.12 2.37 1nhiA1 VAL 258 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.94 1nhiA1 VAL 258 HG23 0.23 -0.03 -0.21 -0.04 0.95 0.90 1nhiA1 ASN 259 H 0.18 0.83 0.32 -0.55 8.53 9.32 1nhiA1 ASN 259 HA 0.13 0.01 0.38 -0.75 4.76 4.52 1nhiA1 ASN 259 HB2 0.10 0.13 -0.10 -0.04 2.88 2.98 1nhiA1 ASN 259 HB3 0.09 0.05 0.25 -0.04 2.79 3.14 1nhiA1 ASN 259 HD21 0.09 0.25 -0.06 -0.04 7.03 7.27 1nhiA1 ASN 259 HD22 0.07 0.04 -0.05 -0.04 7.74 7.75 1nhiA1 GLY 260 H 0.23 0.02 -0.40 -0.55 8.43 7.73 1nhiA1 GLY 260 HA2 0.18 0.03 0.20 -0.51 4.01 3.92 1nhiA1 GLY 260 HA3 0.13 0.16 0.46 -0.51 4.01 4.25 1nhiA1 ARG 261 H 0.19 0.41 -0.48 -0.55 8.46 8.03 1nhiA1 ARG 261 HA 0.16 0.11 0.78 -0.75 4.34 4.64 1nhiA1 ARG 261 HB2 0.12 0.03 -0.03 -0.04 1.90 1.98 1nhiA1 ARG 261 HB3 0.12 0.01 0.11 -0.04 1.80 2.01 1nhiA1 ARG 261 HG2 0.09 0.24 -0.14 -0.04 1.67 1.82 1nhiA1 ARG 261 HG3 0.10 -0.06 0.04 -0.04 1.67 1.71 1nhiA1 ARG 261 HD2 0.09 -0.09 -0.03 -0.04 3.22 3.15 1nhiA1 ARG 261 HD3 0.11 0.07 0.07 -0.04 3.22 3.43 1nhiA1 MET 262 H 0.17 0.13 0.15 -0.55 8.47 8.38 1nhiA1 MET 262 HA -0.34 0.10 0.47 -0.75 4.52 3.99 1nhiA1 MET 262 HB2 -0.17 0.03 0.07 -0.04 2.15 2.05 1nhiA1 MET 262 HB3 0.11 0.03 0.07 -0.04 2.03 2.19 1nhiA1 MET 262 HG2 0.05 -0.04 0.12 -0.04 2.63 2.71 1nhiA1 MET 262 HG3 -0.01 0.04 -0.07 -0.04 2.56 2.48 1nhiA1 MET 262 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1nhiA1 MET 263 H -0.24 0.60 0.45 -0.55 8.47 8.73 1nhiA1 MET 263 HA -0.02 0.24 0.77 -0.75 4.52 4.75 1nhiA1 MET 263 HB2 0.01 -0.00 -0.13 -0.04 2.15 1.99 1nhiA1 MET 263 HB3 0.03 -0.22 -0.09 -0.04 2.03 1.70 1nhiA1 MET 263 HG2 0.05 0.22 -0.30 -0.04 2.63 2.56 1nhiA1 MET 263 HG3 0.05 -0.14 -0.16 -0.04 2.56 2.27 1nhiA1 MET 263 HE3 0.06 0.04 -0.15 -0.04 2.10 2.01 1nhiA1 ARG 264 H -0.01 0.24 -0.03 -0.55 8.46 8.11 1nhiA1 ARG 264 HA 0.01 0.16 0.68 -0.75 4.34 4.44 1nhiA1 ARG 264 HB2 -0.06 0.05 0.18 -0.04 1.90 2.02 1nhiA1 ARG 264 HB3 -0.03 -0.02 0.15 -0.04 1.80 1.86 1nhiA1 ARG 264 HG2 -0.04 0.15 0.08 -0.04 1.67 1.81 1nhiA1 ARG 264 HG3 -0.09 -0.02 -0.36 -0.04 1.67 1.16 1nhiA1 ARG 264 HD2 -0.13 -0.03 -0.01 -0.04 3.22 3.01 1nhiA1 ARG 264 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 1nhiA1 ASP 265 H 0.07 0.17 -0.03 -0.55 8.40 8.06 1nhiA1 ASP 265 HA 0.06 0.19 0.84 -0.75 4.63 4.97 1nhiA1 ASP 265 HB2 0.11 0.10 0.02 -0.04 2.71 2.90 1nhiA1 ASP 265 HB3 0.16 -0.00 0.06 -0.04 2.70 2.87 1nhiA1 ARG 266 H 0.07 0.21 0.22 -0.55 8.46 8.41 1nhiA1 ARG 266 HA 0.07 0.17 0.40 -0.75 4.34 4.23 1nhiA1 ARG 266 HB2 0.04 0.09 0.16 -0.04 1.90 2.15 1nhiA1 ARG 266 HB3 0.06 -0.06 0.13 -0.04 1.80 1.89 1nhiA1 ARG 266 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 1nhiA1 ARG 266 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.62 1nhiA1 ARG 266 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 1nhiA1 ARG 266 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 1nhiA1 LEU 267 H 0.13 0.09 -0.03 -0.55 8.37 8.03 1nhiA1 LEU 267 HA 0.19 0.12 0.39 -0.75 4.35 4.29 1nhiA1 LEU 267 HB2 0.18 0.04 0.10 -0.04 1.64 1.92 1nhiA1 LEU 267 HB3 0.24 -0.06 0.06 -0.04 1.64 1.84 1nhiA1 LEU 267 HG 0.16 0.01 -0.26 -0.04 1.64 1.52 1nhiA1 LEU 267 HD13 0.24 0.01 -0.00 -0.04 0.93 1.14 1nhiA1 LEU 267 HD23 0.15 0.03 -0.01 -0.04 0.89 1.02 1nhiA1 ILE 268 H 0.15 0.04 -0.27 -0.55 8.25 7.62 1nhiA1 ILE 268 HA -0.02 0.05 0.29 -0.75 4.18 3.75 1nhiA1 ILE 268 HB 0.09 0.06 0.01 -0.04 1.89 2.01 1nhiA1 ILE 268 HG12 0.05 0.04 -0.07 -0.04 1.49 1.46 1nhiA1 ILE 268 HG13 0.25 -0.13 -0.04 -0.04 1.21 1.24 1nhiA1 ILE 268 HG23 -0.03 0.03 -0.22 -0.04 0.93 0.67 1nhiA1 ILE 268 HD13 0.24 0.01 -0.12 -0.04 0.88 0.98 1nhiA1 ASN 269 H 0.08 0.46 -0.24 -0.55 8.53 8.28 1nhiA1 ASN 269 HA -0.04 0.06 0.34 -0.75 4.76 4.36 1nhiA1 ASN 269 HB2 0.10 0.08 0.12 -0.04 2.88 3.13 1nhiA1 ASN 269 HB3 0.10 -0.01 -0.05 -0.04 2.79 2.79 1nhiA1 ASN 269 HD21 0.23 0.06 -0.06 -0.04 7.03 7.22 1nhiA1 ASN 269 HD22 0.12 -0.03 -0.00 -0.04 7.74 7.79 1nhiA1 HIS 270 H 0.16 0.47 -0.26 -0.55 8.41 8.24 1nhiA1 HIS 270 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1nhiA1 HIS 270 HB2 0.07 0.04 0.10 -0.04 3.26 3.43 1nhiA1 HIS 270 HB3 0.14 0.08 0.16 -0.04 3.20 3.54 1nhiA1 HIS 270 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 1nhiA1 HIS 270 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1nhiA1 ALA 271 H -0.06 0.53 -0.09 -0.55 8.40 8.24 1nhiA1 ALA 271 HA -0.42 0.01 0.41 -0.75 4.34 3.58 1nhiA1 ALA 271 HB3 -0.49 0.00 0.09 -0.04 1.41 0.98 1nhiA1 ILE 272 H -0.19 0.51 -0.16 -0.55 8.25 7.86 1nhiA1 ILE 272 HA -0.22 0.04 0.32 -0.75 4.18 3.56 1nhiA1 ILE 272 HB -0.34 0.10 0.04 -0.04 1.89 1.64 1nhiA1 ILE 272 HG12 -0.37 -0.04 -0.07 -0.04 1.49 0.96 1nhiA1 ILE 272 HG13 -0.29 0.26 0.06 -0.04 1.21 1.20 1nhiA1 ILE 272 HG23 -0.45 -0.00 -0.13 -0.04 0.93 0.31 1nhiA1 ILE 272 HD13 -0.96 -0.03 -0.18 -0.04 0.88 -0.34 1nhiA1 ARG 273 H -0.10 0.55 -0.21 -0.55 8.46 8.15 1nhiA1 ARG 273 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1nhiA1 ARG 273 HB2 -0.05 0.06 0.15 -0.04 1.90 2.01 1nhiA1 ARG 273 HB3 -0.01 -0.09 -0.01 -0.04 1.80 1.65 1nhiA1 ARG 273 HG2 0.05 -0.07 -0.00 -0.04 1.67 1.61 1nhiA1 ARG 273 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1nhiA1 ARG 273 HD2 0.07 0.02 -0.41 -0.04 3.22 2.85 1nhiA1 ARG 273 HD3 0.07 -0.08 -0.08 -0.04 3.22 3.09 1nhiA1 GLN 274 H -0.17 0.62 -0.18 -0.55 8.47 8.19 1nhiA1 GLN 274 HA -0.08 -0.00 0.43 -0.75 4.36 3.95 1nhiA1 GLN 274 HB2 -0.43 0.01 0.09 -0.04 2.15 1.78 1nhiA1 GLN 274 HB3 -0.07 0.09 0.17 -0.04 2.02 2.16 1nhiA1 GLN 274 HG2 -0.06 0.02 -0.21 -0.04 2.40 2.12 1nhiA1 GLN 274 HG3 -0.11 -0.03 0.01 -0.04 2.39 2.22 1nhiA1 GLN 274 HE21 -0.53 -0.06 -0.06 -0.04 6.97 6.28 1nhiA1 GLN 274 HE22 -1.63 0.04 -0.09 -0.04 7.69 5.97 1nhiA1 ALA 275 H 0.04 0.53 -0.14 -0.55 8.40 8.28 1nhiA1 ALA 275 HA -0.07 0.03 0.42 -0.75 4.34 3.97 1nhiA1 ALA 275 HB3 -0.33 0.02 0.10 -0.04 1.41 1.16 1nhiA1 CYS 276 H -0.06 0.42 -0.20 -0.55 8.50 8.11 1nhiA1 CYS 276 HA -0.06 0.05 0.48 -0.75 4.58 4.30 1nhiA1 CYS 276 HB2 -0.02 0.05 0.14 -0.04 2.97 3.10 1nhiA1 CYS 276 HB3 -0.02 -0.03 0.04 -0.04 2.97 2.92 1nhiA1 GLU 277 H -0.01 0.48 -0.17 -0.55 8.60 8.35 1nhiA1 GLU 277 HA -0.01 0.23 0.25 -0.75 4.29 4.00 1nhiA1 GLU 277 HB2 -0.01 -0.10 0.02 -0.04 2.09 1.96 1nhiA1 GLU 277 HB3 -0.00 0.04 0.09 -0.04 1.99 2.07 1nhiA1 GLU 277 HG2 0.00 0.11 -0.40 -0.04 2.34 2.01 1nhiA1 GLU 277 HG3 -0.00 -0.11 -0.36 -0.04 2.34 1.83 1nhiA1 ASP 278 H 0.03 0.44 -0.23 -0.55 8.40 8.09 1nhiA1 ASP 278 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1nhiA1 ASP 278 HB2 0.09 0.07 0.10 -0.04 2.71 2.93 1nhiA1 ASP 278 HB3 0.07 -0.08 0.02 -0.04 2.70 2.67 1nhiA1 LYS 279 H -0.03 0.14 -0.52 -0.55 8.42 7.45 1nhiA1 LYS 279 HA -0.04 0.02 0.63 -0.75 4.32 4.18 1nhiA1 LYS 279 HB2 -0.09 0.11 0.13 -0.04 1.87 1.99 1nhiA1 LYS 279 HB3 -0.05 -0.06 0.19 -0.04 1.79 1.82 1nhiA1 LYS 279 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 1nhiA1 LYS 279 HG3 -0.07 -0.05 0.02 -0.04 1.46 1.32 1nhiA1 LYS 279 HD2 -0.04 -0.11 -0.14 -0.04 1.69 1.36 1nhiA1 LYS 279 HD3 -0.04 0.01 -0.22 -0.04 1.68 1.39 1nhiA1 LYS 279 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.92 1nhiA1 LYS 279 HE3 -0.04 0.30 0.14 -0.04 2.99 3.34 1nhiA1 LEU 280 H -0.03 0.65 0.14 -0.55 8.37 8.58 1nhiA1 LEU 280 HA -0.03 -0.06 0.45 -0.75 4.35 3.95 1nhiA1 LEU 280 HB2 -0.03 -0.13 0.12 -0.04 1.64 1.55 1nhiA1 LEU 280 HB3 -0.02 0.29 0.08 -0.04 1.64 1.95 1nhiA1 LEU 280 HG -0.03 -0.25 0.07 -0.04 1.64 1.40 1nhiA1 LEU 280 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 1nhiA1 LEU 280 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 1nhiA1 GLY 281 H -0.03 -0.02 0.14 -0.55 8.43 7.97 1nhiA1 GLY 281 HA2 -0.01 0.11 0.45 -0.51 4.01 4.05 1nhiA1 GLY 281 HA3 -0.02 -0.11 0.35 -0.51 4.01 3.73 1nhiA1 ALA 282 H -0.01 -0.01 -0.02 -0.55 8.40 7.81 1nhiA1 ALA 282 HA -0.00 0.25 0.84 -0.75 4.34 4.67 1nhiA1 ALA 282 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.36 1nhiA1 ASP 283 H 0.00 0.08 0.13 -0.55 8.40 8.06 1nhiA1 ASP 283 HA -0.00 0.22 0.76 -0.75 4.63 4.85 1nhiA1 ASP 283 HB2 0.01 0.04 -0.00 -0.04 2.71 2.71 1nhiA1 ASP 283 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 1nhiA1 GLN 284 H 0.01 0.23 -0.04 -0.55 8.47 8.11 1nhiA1 GLN 284 HA 0.01 -0.07 0.38 -0.75 4.36 3.94 1nhiA1 GLN 284 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.09 1nhiA1 GLN 284 HB3 0.00 0.19 -0.08 -0.04 2.02 2.08 1nhiA1 GLN 284 HG2 -0.01 -0.02 -0.21 -0.04 2.40 2.12 1nhiA1 GLN 284 HG3 0.00 -0.05 -0.11 -0.04 2.39 2.19 1nhiA1 GLN 284 HE21 0.01 0.16 -0.12 -0.04 6.97 6.98 1nhiA1 GLN 284 HE22 0.00 -0.13 -0.08 -0.04 7.69 7.44 1nhiA1 GLN 285 H 0.02 0.05 0.04 -0.55 8.47 8.04 1nhiA1 GLN 285 HA 0.05 0.02 0.35 -0.75 4.36 4.03 1nhiA1 GLN 285 HB2 0.01 -0.06 0.01 -0.04 2.15 2.07 1nhiA1 GLN 285 HB3 0.01 0.17 -0.02 -0.04 2.02 2.14 1nhiA1 GLN 285 HG2 0.02 -0.08 0.08 -0.04 2.40 2.37 1nhiA1 GLN 285 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 1nhiA1 GLN 285 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1nhiA1 GLN 285 HE22 0.03 -0.05 0.01 -0.04 7.69 7.63 1nhiA1 PRO 286 HA 0.09 0.13 0.64 -0.51 4.44 4.80 1nhiA1 PRO 286 HB2 0.21 0.06 -0.07 -0.04 2.28 2.44 1nhiA1 PRO 286 HB3 0.07 0.04 0.03 -0.04 2.02 2.13 1nhiA1 PRO 286 HG2 0.40 0.02 -0.06 -0.04 2.03 2.35 1nhiA1 PRO 286 HG3 0.09 -0.03 -0.13 -0.04 2.03 1.92 1nhiA1 PRO 286 HD2 0.11 0.03 0.16 -0.04 3.68 3.95 1nhiA1 PRO 286 HD3 0.06 0.07 0.00 -0.04 3.65 3.74 1nhiA1 ALA 287 H 0.16 0.17 0.12 -0.55 8.40 8.30 1nhiA1 ALA 287 HA -0.04 0.39 0.84 -0.75 4.34 4.77 1nhiA1 ALA 287 HB3 0.19 -0.05 -0.10 -0.04 1.41 1.42 1nhiA1 PHE 288 H -0.34 0.88 0.40 -0.55 8.34 8.73 1nhiA1 PHE 288 HA 0.43 0.03 0.51 -0.75 4.62 4.84 1nhiA1 PHE 288 HB2 0.15 0.05 0.08 -0.04 3.15 3.39 1nhiA1 PHE 288 HB3 0.11 0.09 -0.19 -0.04 3.06 3.04 1nhiA1 PHE 288 HD2 0.04 0.00 -0.48 -0.04 7.28 6.80 1nhiA1 PHE 288 HE2 -0.02 -0.00 -0.31 -0.04 7.38 7.01 1nhiA1 PHE 288 HZ -0.02 -0.03 -0.15 -0.04 7.32 7.08 1nhiA1 VAL 289 H 0.59 0.69 0.15 -0.55 8.24 9.12 1nhiA1 VAL 289 HA 0.28 0.27 0.81 -0.75 4.13 4.75 1nhiA1 VAL 289 HB 0.80 -0.11 0.18 -0.04 2.12 2.95 1nhiA1 VAL 289 HG13 0.53 -0.01 -0.07 -0.04 0.97 1.39 1nhiA1 VAL 289 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1nhiA1 LEU 290 H 0.34 0.59 0.29 -0.55 8.37 9.04 1nhiA1 LEU 290 HA 0.25 0.28 1.23 -0.75 4.35 5.34 1nhiA1 LEU 290 HB2 0.11 -0.06 0.04 -0.04 1.64 1.68 1nhiA1 LEU 290 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 1nhiA1 LEU 290 HG 0.26 -0.04 -0.26 -0.04 1.64 1.56 1nhiA1 LEU 290 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 1nhiA1 LEU 290 HD23 0.08 0.01 -0.25 -0.04 0.89 0.69 1nhiA1 TYR 291 H 0.34 0.85 0.40 -0.55 8.29 9.33 1nhiA1 TYR 291 HA 0.28 0.10 1.05 -0.75 4.56 5.23 1nhiA1 TYR 291 HB2 0.07 -0.08 0.05 -0.04 3.06 3.07 1nhiA1 TYR 291 HB3 0.12 -0.03 -0.08 -0.04 2.98 2.95 1nhiA1 TYR 291 HD2 0.02 0.04 -0.19 -0.04 7.15 6.98 1nhiA1 TYR 291 HE2 -0.01 0.08 -0.09 -0.04 6.85 6.79 1nhiA1 LEU 292 H 0.25 0.80 0.34 -0.55 8.37 9.21 1nhiA1 LEU 292 HA 0.21 0.37 1.17 -0.75 4.35 5.34 1nhiA1 LEU 292 HB2 0.16 -0.03 0.04 -0.04 1.64 1.77 1nhiA1 LEU 292 HB3 0.20 0.01 0.25 -0.04 1.64 2.06 1nhiA1 LEU 292 HG 0.14 -0.03 -0.37 -0.04 1.64 1.34 1nhiA1 LEU 292 HD13 0.18 0.08 0.02 -0.04 0.93 1.18 1nhiA1 LEU 292 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.76 1nhiA1 GLU 293 H 0.16 0.67 0.33 -0.55 8.60 9.21 1nhiA1 GLU 293 HA 0.12 0.03 0.94 -0.75 4.29 4.63 1nhiA1 GLU 293 HB2 0.09 -0.01 0.15 -0.04 2.09 2.28 1nhiA1 GLU 293 HB3 0.07 0.06 -0.00 -0.04 1.99 2.08 1nhiA1 GLU 293 HG2 0.12 -0.04 -0.24 -0.04 2.34 2.14 1nhiA1 GLU 293 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 1nhiA1 ILE 294 H 0.10 0.27 0.16 -0.55 8.25 8.23 1nhiA1 ILE 294 HA 0.03 0.26 0.70 -0.75 4.18 4.41 1nhiA1 ILE 294 HB 0.06 0.01 -0.28 -0.04 1.89 1.65 1nhiA1 ILE 294 HG12 0.10 0.14 -0.13 -0.04 1.49 1.55 1nhiA1 ILE 294 HG13 0.01 -0.06 0.02 -0.04 1.21 1.15 1nhiA1 ILE 294 HG23 0.21 0.01 -0.25 -0.04 0.93 0.86 1nhiA1 ILE 294 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.84 1nhiA1 ASP 295 H 0.04 0.07 0.08 -0.55 8.40 8.04 1nhiA1 ASP 295 HA 0.07 0.18 0.47 -0.75 4.63 4.60 1nhiA1 ASP 295 HB2 0.05 0.05 0.15 -0.04 2.71 2.92 1nhiA1 ASP 295 HB3 0.07 -0.07 0.17 -0.04 2.70 2.83 1nhiA1 PRO 296 HA 0.02 0.09 0.43 -0.51 4.44 4.46 1nhiA1 PRO 296 HB2 -0.06 -0.04 0.12 -0.04 2.28 2.25 1nhiA1 PRO 296 HB3 -0.06 0.10 0.02 -0.04 2.02 2.04 1nhiA1 PRO 296 HG2 0.04 0.05 0.03 -0.04 2.03 2.11 1nhiA1 PRO 296 HG3 0.04 0.15 0.12 -0.04 2.03 2.29 1nhiA1 PRO 296 HD2 0.13 0.02 0.23 -0.04 3.68 4.02 1nhiA1 PRO 296 HD3 0.07 0.17 0.29 -0.04 3.65 4.14 1nhiA1 HIS 297 H 0.27 -0.00 -0.30 -0.55 8.41 7.83 1nhiA1 HIS 297 HA -0.02 0.35 0.57 -0.75 4.63 4.78 1nhiA1 HIS 297 HB2 0.01 -0.08 0.02 -0.04 3.26 3.17 1nhiA1 HIS 297 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1nhiA1 HIS 297 HD2 0.00 -0.08 0.04 -0.04 6.97 6.89 1nhiA1 HIS 297 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.60 1nhiA1 GLN 298 H 0.12 0.64 -0.26 -0.55 8.47 8.42 1nhiA1 GLN 298 HA 0.15 0.09 0.72 -0.75 4.36 4.56 1nhiA1 GLN 298 HB2 0.12 0.16 0.06 -0.04 2.15 2.45 1nhiA1 GLN 298 HB3 0.15 -0.16 0.15 -0.04 2.02 2.13 1nhiA1 GLN 298 HG2 0.10 -0.02 -0.03 -0.04 2.40 2.41 1nhiA1 GLN 298 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 1nhiA1 GLN 298 HE21 0.16 0.01 -0.04 -0.04 6.97 7.06 1nhiA1 GLN 298 HE22 0.09 -0.01 -0.11 -0.04 7.69 7.62 1nhiA1 VAL 299 H 0.05 0.54 -0.27 -0.55 8.24 8.01 1nhiA1 VAL 299 HA 0.02 0.13 0.99 -0.75 4.13 4.51 1nhiA1 VAL 299 HB 0.17 -0.08 -0.25 -0.04 2.12 1.92 1nhiA1 VAL 299 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1nhiA1 VAL 299 HG23 -0.31 -0.02 -0.26 -0.04 0.95 0.31 1nhiA1 ASP 300 H -0.12 0.63 0.29 -0.55 8.40 8.65 1nhiA1 ASP 300 HA -0.09 0.23 0.93 -0.75 4.63 4.94 1nhiA1 ASP 300 HB2 -0.05 0.05 0.02 -0.04 2.71 2.68 1nhiA1 ASP 300 HB3 -0.06 -0.10 0.20 -0.04 2.70 2.70 1nhiA1 VAL 301 H -0.12 0.31 0.12 -0.55 8.24 8.00 1nhiA1 VAL 301 HA -0.02 0.20 0.93 -0.75 4.13 4.49 1nhiA1 VAL 301 HB 0.09 0.05 0.18 -0.04 2.12 2.39 1nhiA1 VAL 301 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1nhiA1 VAL 301 HG23 -0.20 0.03 -0.03 -0.04 0.95 0.71 1nhiA1 ASN 302 H -0.07 0.08 -0.22 -0.55 8.53 7.78 1nhiA1 ASN 302 HA 0.20 0.17 0.68 -0.75 4.76 5.06 1nhiA1 ASN 302 HB2 -0.19 0.04 0.02 -0.04 2.88 2.71 1nhiA1 ASN 302 HB3 -0.06 -0.01 0.13 -0.04 2.79 2.80 1nhiA1 ASN 302 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1nhiA1 ASN 302 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 1nhiA1 VAL 303 H 0.10 0.21 -0.27 -0.55 8.24 7.73 1nhiA1 VAL 303 HA 0.03 0.22 0.86 -0.75 4.13 4.49 1nhiA1 VAL 303 HB 0.05 0.10 -0.22 -0.04 2.12 2.01 1nhiA1 VAL 303 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1nhiA1 VAL 303 HG23 -0.01 -0.03 -0.35 -0.04 0.95 0.51 1nhiA1 HIS 304 H 0.14 0.17 0.16 -0.55 8.41 8.34 1nhiA1 HIS 304 HA -0.01 0.31 0.85 -0.75 4.63 5.02 1nhiA1 HIS 304 HB2 0.02 0.10 -0.10 -0.04 3.26 3.24 1nhiA1 HIS 304 HB3 -0.00 -0.28 0.18 -0.04 3.20 3.05 1nhiA1 HIS 304 HD2 0.01 0.05 0.01 -0.04 6.97 7.00 1nhiA1 HIS 304 HE1 -0.31 0.16 0.04 -0.04 7.75 7.60 1nhiA1 PRO 305 HA -0.10 0.06 0.40 -0.51 4.44 4.29 1nhiA1 PRO 305 HB2 -0.16 0.06 -0.13 -0.04 2.28 2.02 1nhiA1 PRO 305 HB3 -0.15 0.02 0.06 -0.04 2.02 1.91 1nhiA1 PRO 305 HG2 -0.53 0.14 0.08 -0.04 2.03 1.67 1nhiA1 PRO 305 HG3 -0.33 0.08 0.05 -0.04 2.03 1.79 1nhiA1 PRO 305 HD2 -1.24 0.09 0.25 -0.04 3.68 2.74 1nhiA1 PRO 305 HD3 -0.31 0.18 0.14 -0.04 3.65 3.61 1nhiA1 ALA 306 H 0.11 0.05 -0.27 -0.55 8.40 7.75 1nhiA1 ALA 306 HA -0.08 0.17 0.77 -0.75 4.34 4.44 1nhiA1 ALA 306 HB3 -0.43 0.03 0.10 -0.04 1.41 1.07 1nhiA1 LYS 307 H 0.08 0.47 -0.30 -0.55 8.42 8.11 1nhiA1 LYS 307 HA 0.13 0.03 0.44 -0.75 4.32 4.17 1nhiA1 LYS 307 HB2 0.07 0.19 0.10 -0.04 1.87 2.19 1nhiA1 LYS 307 HB3 0.12 0.01 0.26 -0.04 1.79 2.14 1nhiA1 LYS 307 HG2 0.21 0.06 0.07 -0.04 1.46 1.75 1nhiA1 LYS 307 HG3 0.13 0.04 0.09 -0.04 1.46 1.67 1nhiA1 LYS 307 HD2 -0.10 -0.05 -0.35 -0.04 1.69 1.14 1nhiA1 LYS 307 HD3 -0.04 0.04 -0.13 -0.04 1.68 1.51 1nhiA1 LYS 307 HE2 -0.46 0.27 0.11 -0.04 2.99 2.87 1nhiA1 LYS 307 HE3 -0.81 -0.07 0.04 -0.04 2.99 2.10 1nhiA1 HIS 308 H 0.01 -0.07 -0.14 -0.55 8.41 7.67 1nhiA1 HIS 308 HA -0.08 0.24 0.54 -0.75 4.63 4.58 1nhiA1 HIS 308 HB2 -0.94 -0.08 0.01 -0.04 3.26 2.21 1nhiA1 HIS 308 HB3 -0.30 0.01 0.05 -0.04 3.20 2.92 1nhiA1 HIS 308 HD2 -0.04 0.22 -0.26 -0.04 6.97 6.84 1nhiA1 HIS 308 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1nhiA1 GLU 309 H 0.07 0.07 -0.16 -0.55 8.60 8.04 1nhiA1 GLU 309 HA 0.00 0.15 0.77 -0.75 4.29 4.46 1nhiA1 GLU 309 HB2 0.04 -0.03 -0.18 -0.04 2.09 1.88 1nhiA1 GLU 309 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1nhiA1 GLU 309 HG2 -0.02 0.19 -0.26 -0.04 2.34 2.20 1nhiA1 GLU 309 HG3 -0.05 -0.18 -0.40 -0.04 2.34 1.66 1nhiA1 VAL 310 H -0.05 0.20 0.19 -0.55 8.24 8.03 1nhiA1 VAL 310 HA -0.08 0.34 0.81 -0.75 4.13 4.44 1nhiA1 VAL 310 HB -0.33 -0.00 -0.08 -0.04 2.12 1.67 1nhiA1 VAL 310 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.60 1nhiA1 VAL 310 HG23 -0.36 -0.04 -0.20 -0.04 0.95 0.32 1nhiA1 ARG 311 H -0.19 0.48 0.26 -0.55 8.46 8.46 1nhiA1 ARG 311 HA -0.11 0.10 0.90 -0.75 4.34 4.48 1nhiA1 ARG 311 HB2 -0.05 0.00 0.10 -0.04 1.90 1.92 1nhiA1 ARG 311 HB3 -0.00 0.06 -0.04 -0.04 1.80 1.78 1nhiA1 ARG 311 HG2 -0.01 0.02 0.01 -0.04 1.67 1.66 1nhiA1 ARG 311 HG3 -0.02 -0.02 -0.28 -0.04 1.67 1.31 1nhiA1 ARG 311 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1nhiA1 ARG 311 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1nhiA1 PHE 312 H 0.10 0.13 0.11 -0.55 8.34 8.13 1nhiA1 PHE 312 HA 0.06 0.27 0.90 -0.75 4.62 5.10 1nhiA1 PHE 312 HB2 0.05 -0.07 0.02 -0.04 3.15 3.11 1nhiA1 PHE 312 HB3 0.05 0.01 -0.17 -0.04 3.06 2.91 1nhiA1 PHE 312 HD2 0.06 0.04 -0.07 -0.04 7.28 7.26 1nhiA1 PHE 312 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.24 1nhiA1 PHE 312 HZ 0.07 0.04 -0.13 -0.04 7.32 7.25 1nhiA1 HIS 313 H 0.27 0.69 0.21 -0.55 8.41 9.04 1nhiA1 HIS 313 HA 0.06 0.08 0.39 -0.75 4.63 4.40 1nhiA1 HIS 313 HB2 0.06 0.13 0.12 -0.04 3.26 3.53 1nhiA1 HIS 313 HB3 0.07 -0.13 0.25 -0.04 3.20 3.36 1nhiA1 HIS 313 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 1nhiA1 HIS 313 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 1nhiA1 GLN 314 H 0.06 0.18 0.01 -0.55 8.47 8.18 1nhiA1 GLN 314 HA -0.17 0.15 0.59 -0.75 4.36 4.18 1nhiA1 GLN 314 HB2 -0.05 0.01 0.20 -0.04 2.15 2.27 1nhiA1 GLN 314 HB3 -0.09 -0.05 0.15 -0.04 2.02 1.99 1nhiA1 GLN 314 HG2 -0.35 0.06 0.00 -0.04 2.40 2.08 1nhiA1 GLN 314 HG3 -0.19 -0.01 0.07 -0.04 2.39 2.22 1nhiA1 GLN 314 HE21 0.01 0.02 0.02 -0.04 6.97 6.99 1nhiA1 GLN 314 HE22 0.07 0.00 0.04 -0.04 7.69 7.76 1nhiA1 SER 315 H 0.04 0.68 -0.14 -0.55 8.46 8.50 1nhiA1 SER 315 HA 0.11 -0.02 0.25 -0.75 4.49 4.09 1nhiA1 SER 315 HB2 0.11 0.23 0.14 -0.04 3.95 4.39 1nhiA1 SER 315 HB3 0.04 -0.02 0.16 -0.04 3.93 4.07 1nhiA1 ARG 316 H -0.00 0.17 -0.07 -0.55 8.46 8.00 1nhiA1 ARG 316 HA -0.00 0.08 0.39 -0.75 4.34 4.05 1nhiA1 ARG 316 HB2 -0.01 0.06 -0.07 -0.04 1.90 1.83 1nhiA1 ARG 316 HB3 -0.04 0.07 0.07 -0.04 1.80 1.85 1nhiA1 ARG 316 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 1nhiA1 ARG 316 HG3 -0.03 0.08 0.03 -0.04 1.67 1.71 1nhiA1 ARG 316 HD2 -0.03 0.08 0.02 -0.04 3.22 3.25 1nhiA1 ARG 316 HD3 -0.01 -0.20 0.04 -0.04 3.22 3.01 1nhiA1 LEU 317 H -0.02 0.08 -0.33 -0.55 8.37 7.56 1nhiA1 LEU 317 HA 0.01 0.07 0.35 -0.75 4.35 4.02 1nhiA1 LEU 317 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.62 1nhiA1 LEU 317 HB3 -0.06 0.04 -0.00 -0.04 1.64 1.58 1nhiA1 LEU 317 HG -0.06 0.02 0.02 -0.04 1.64 1.58 1nhiA1 LEU 317 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 1nhiA1 LEU 317 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.78 1nhiA1 VAL 318 H -0.04 0.49 -0.10 -0.55 8.24 8.03 1nhiA1 VAL 318 HA -0.06 0.04 0.35 -0.75 4.13 3.71 1nhiA1 VAL 318 HB -0.27 0.06 0.07 -0.04 2.12 1.94 1nhiA1 VAL 318 HG13 -0.72 -0.01 -0.19 -0.04 0.97 0.01 1nhiA1 VAL 318 HG23 -0.27 0.03 -0.05 -0.04 0.95 0.61 1nhiA1 HIS 319 H 0.09 0.58 -0.10 -0.55 8.41 8.43 1nhiA1 HIS 319 HA 0.00 -0.02 0.31 -0.75 4.63 4.17 1nhiA1 HIS 319 HB2 0.02 -0.04 0.07 -0.04 3.26 3.27 1nhiA1 HIS 319 HB3 0.01 0.10 0.15 -0.04 3.20 3.41 1nhiA1 HIS 319 HD2 0.14 -0.01 0.01 -0.04 6.97 7.06 1nhiA1 HIS 319 HE1 -0.22 0.05 -0.09 -0.04 7.75 7.45 1nhiA1 ASP 320 H 0.19 0.57 -0.16 -0.55 8.40 8.45 1nhiA1 ASP 320 HA 0.23 0.01 0.39 -0.75 4.63 4.50 1nhiA1 ASP 320 HB2 0.12 -0.01 0.09 -0.04 2.71 2.88 1nhiA1 ASP 320 HB3 0.12 0.12 0.12 -0.04 2.70 3.01 1nhiA1 PHE 321 H 0.22 0.47 -0.26 -0.55 8.34 8.21 1nhiA1 PHE 321 HA 0.19 0.02 0.37 -0.75 4.62 4.44 1nhiA1 PHE 321 HB2 0.02 0.02 0.06 -0.04 3.15 3.21 1nhiA1 PHE 321 HB3 -0.00 0.14 0.16 -0.04 3.06 3.31 1nhiA1 PHE 321 HD2 0.09 0.00 -0.14 -0.04 7.28 7.20 1nhiA1 PHE 321 HE2 0.05 0.03 -0.47 -0.04 7.38 6.95 1nhiA1 PHE 321 HZ 0.13 0.15 -0.50 -0.04 7.32 7.05 1nhiA1 ILE 322 H 0.07 0.52 -0.10 -0.55 8.25 8.19 1nhiA1 ILE 322 HA -0.28 0.03 0.37 -0.75 4.18 3.55 1nhiA1 ILE 322 HB -0.15 0.08 0.09 -0.04 1.89 1.87 1nhiA1 ILE 322 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.44 1nhiA1 ILE 322 HG13 0.11 0.11 0.01 -0.04 1.21 1.40 1nhiA1 ILE 322 HG23 -0.19 -0.00 -0.18 -0.04 0.93 0.52 1nhiA1 ILE 322 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1nhiA1 TYR 323 H -0.08 0.59 -0.10 -0.55 8.29 8.15 1nhiA1 TYR 323 HA -0.27 0.07 0.30 -0.75 4.56 3.91 1nhiA1 TYR 323 HB2 -0.29 -0.04 0.09 -0.04 3.06 2.79 1nhiA1 TYR 323 HB3 -0.11 0.05 0.16 -0.04 2.98 3.04 1nhiA1 TYR 323 HD2 -0.11 0.06 -0.03 -0.04 7.15 7.03 1nhiA1 TYR 323 HE2 -0.07 0.06 -0.35 -0.04 6.85 6.45 1nhiA1 GLN 324 H -0.10 0.66 -0.15 -0.55 8.47 8.33 1nhiA1 GLN 324 HA -0.49 0.02 0.37 -0.75 4.36 3.52 1nhiA1 GLN 324 HB2 -0.06 0.09 0.12 -0.04 2.15 2.26 1nhiA1 GLN 324 HB3 -0.09 -0.04 -0.01 -0.04 2.02 1.83 1nhiA1 GLN 324 HG2 0.16 0.23 0.10 -0.04 2.40 2.85 1nhiA1 GLN 324 HG3 0.17 -0.08 -0.02 -0.04 2.39 2.43 1nhiA1 GLN 324 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1nhiA1 GLN 324 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1nhiA1 GLY 325 H -0.92 0.51 -0.23 -0.55 8.43 7.24 1nhiA1 GLY 325 HA2 -2.70 -0.00 0.35 -0.51 4.01 1.15 1nhiA1 GLY 325 HA3 -1.20 0.02 0.27 -0.51 4.01 2.60 1nhiA1 VAL 326 H -0.53 0.60 -0.13 -0.55 8.24 7.63 1nhiA1 VAL 326 HA -0.29 0.04 0.40 -0.75 4.13 3.52 1nhiA1 VAL 326 HB -0.34 0.07 0.09 -0.04 2.12 1.90 1nhiA1 VAL 326 HG13 -0.18 0.00 -0.13 -0.04 0.97 0.63 1nhiA1 VAL 326 HG23 -0.26 0.03 -0.04 -0.04 0.95 0.64 1nhiA1 LEU 327 H -0.57 0.60 -0.05 -0.55 8.37 7.80 1nhiA1 LEU 327 HA -0.31 0.05 0.34 -0.75 4.35 3.68 1nhiA1 LEU 327 HB2 -0.78 -0.00 0.12 -0.04 1.64 0.93 1nhiA1 LEU 327 HB3 -0.60 0.03 0.09 -0.04 1.64 1.12 1nhiA1 LEU 327 HG -0.25 -0.00 -0.17 -0.04 1.64 1.18 1nhiA1 LEU 327 HD13 -0.19 0.02 -0.00 -0.04 0.93 0.71 1nhiA1 LEU 327 HD23 -0.32 -0.03 -0.07 -0.04 0.89 0.44 1nhiA1 SER 328 H -0.60 0.49 -0.40 -0.55 8.46 7.41 1nhiA1 SER 328 HA -0.22 0.04 0.41 -0.75 4.49 3.96 1nhiA1 SER 328 HB2 -0.76 0.04 0.10 -0.04 3.95 3.29 1nhiA1 SER 328 HB3 -0.78 0.12 0.11 -0.04 3.93 3.34 1nhiA1 VAL 329 H -0.29 0.35 -0.24 -0.55 8.24 7.51 1nhiA1 VAL 329 HA -0.07 0.05 0.56 -0.75 4.13 3.91 1nhiA1 VAL 329 HB -0.13 0.09 0.10 -0.04 2.12 2.14 1nhiA1 VAL 329 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 1nhiA1 VAL 329 HG23 -0.12 0.04 0.06 -0.04 0.95 0.89 1nhiA1 LEU 330 H -0.16 0.42 -0.19 -0.55 8.37 7.90 1nhiA1 LEU 330 HA -0.06 0.02 0.43 -0.75 4.35 3.99 1nhiA1 LEU 330 HB2 -0.14 0.12 0.07 -0.04 1.64 1.65 1nhiA1 LEU 330 HB3 -0.08 -0.07 0.13 -0.04 1.64 1.58 1nhiA1 LEU 330 HG -0.12 0.14 -0.03 -0.04 1.64 1.59 1nhiA1 LEU 330 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 1nhiA1 LEU 330 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1nhiA1 GLN 331 H -0.09 0.21 -1.07 -0.55 8.47 6.97 1nhiA1 GLN 331 HA -0.04 0.13 0.56 -0.75 4.36 4.25 1nhiA1 GLN 331 HB2 -0.07 0.06 0.02 -0.04 2.15 2.11 1nhiA1 GLN 331 HB3 -0.04 -0.10 0.04 -0.04 2.02 1.88 1nhiA1 GLN 331 HG2 -0.05 0.07 -0.12 -0.04 2.40 2.25 1nhiA1 GLN 331 HG3 -0.09 0.07 -0.44 -0.04 2.39 1.89 1nhiA1 GLN 331 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1nhiA1 GLN 331 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63