============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 10 0.840 8.725 32.651 48.407 -99.200 -91.000 PHE 13 1.000 8.551 20.245 51.435 -99.200 -91.000 TYR 17 0.840 10.034 27.639 44.065 -99.200 -91.000 PHE 23 1.000 20.021 22.286 47.185 -99.200 -91.000 TRP 42 1.040 12.992 28.359 56.737 -99.200 -91.000 TRP6 42 1.020 10.782 28.397 57.563 -99.200 -91.000 TYR 62 0.840 11.164 20.226 59.107 -99.200 -91.000 TYR 67 0.840 21.782 17.231 62.838 -99.200 -91.000 TYR 74 0.840 15.733 19.218 48.603 -99.200 -91.000 PHE 80 1.000 23.272 25.337 50.478 -99.200 -91.000 HIS 88 0.900 24.906 34.721 49.939 -99.200 -91.000 TYR 100 0.840 21.736 21.483 65.317 -99.200 -91.000 HIS 102 0.900 13.439 15.689 65.801 -99.200 -91.000 HIS 113 0.900 30.144 11.017 67.967 -99.200 -91.000 TRP 116 1.040 27.706 12.834 72.256 -99.200 -91.000 TRP6 116 1.020 28.799 13.778 70.384 -99.200 -91.000 PHE 117 1.000 21.168 10.154 68.893 -99.200 -91.000 TYR 118 0.840 17.150 12.934 76.432 -99.200 -91.000 HIS 119 0.900 20.731 5.253 74.188 -99.200 -91.000 TRP 132 1.040 7.176 14.814 66.319 -99.200 -91.000 TRP6 132 1.020 8.407 16.463 67.479 -99.200 -91.000 TYR 140 0.840 21.038 19.381 72.143 -99.200 -91.000 HIS 142 0.900 25.130 12.333 77.080 -99.200 -91.000 HIS 143 0.900 29.683 21.593 77.281 -99.200 -91.000 TRP 146 1.040 25.895 21.402 74.767 -99.200 -91.000 TRP6 146 1.020 25.900 23.369 76.082 -99.200 -91.000 TYR 148 0.840 28.589 16.250 64.682 -99.200 -91.000 TYR 155 0.840 30.049 22.303 55.655 -99.200 -91.000 TRP 156 1.040 25.290 23.082 56.989 -99.200 -91.000 TRP6 156 1.020 25.262 22.414 54.702 -99.200 -91.000 PHE 159 1.000 28.771 26.264 51.608 -99.200 -91.000 TYR 163 0.840 22.637 28.506 60.650 -99.200 -91.000 PHE 175 1.000 23.200 23.591 70.970 -99.200 -91.000 TRP 176 1.040 18.268 26.680 71.350 -99.200 -91.000 TRP6 176 1.020 18.740 25.914 69.174 -99.200 -91.000 TYR 187 0.840 30.934 32.566 59.236 -99.200 -91.000 TRP 192 1.040 21.551 33.132 65.478 -99.200 -91.000 TRP6 192 1.020 22.079 30.839 65.737 -99.200 -91.000 PHE 201 1.000 5.316 20.339 71.636 -99.200 -91.000 TYR 210 0.840 9.496 14.478 77.936 -99.200 -91.000 TYR 219 0.840 11.541 37.154 71.041 -99.200 -91.000 PHE 222 1.000 16.808 30.645 68.571 -99.200 -91.000 TYR 226 0.840 7.747 29.626 63.151 -99.200 -91.000 TYR 228 0.840 3.355 27.649 65.266 -99.200 -91.000 PHE 231 1.000 -1.650 30.043 62.640 -99.200 -91.000 PHE 234 1.000 -5.765 35.107 61.437 -99.200 -91.000 TYR 237 0.840 -11.197 38.262 64.133 -99.200 -91.000 TRP 238 1.040 -10.617 33.508 58.635 -99.200 -91.000 TRP6 238 1.020 -10.920 35.681 57.724 -99.200 -91.000 TYR 247 0.840 -6.127 38.107 66.520 -99.200 -91.000 PHE 258 1.000 7.038 37.620 73.466 -99.200 -91.000 TYR 262 0.840 7.521 41.927 70.235 -99.200 -91.000 PHE 267 1.000 2.613 31.507 61.772 -99.200 -91.000 HIS 271 0.900 7.453 23.733 57.790 -99.200 -91.000 HIS 281 0.900 -12.425 29.163 51.115 -99.200 -91.000 TRP 292 1.040 -3.971 40.630 61.354 -99.200 -91.000 TRP6 292 1.020 -4.196 42.390 62.913 -99.200 -91.000 PHE 294 1.000 3.882 41.978 53.814 -99.200 -91.000 TYR 303 0.840 4.967 26.555 52.701 -99.200 -91.000 PHE 308 1.000 2.717 32.487 41.734 -99.200 -91.000 HIS 312 0.900 -2.600 19.302 48.992 -99.200 -91.000 PHE 317 1.000 5.218 12.941 57.054 -99.200 -91.000 HIS 327 0.900 -6.127 26.952 42.839 -99.200 -91.000 TYR 351 0.840 1.831 47.277 66.805 -99.200 -91.000 TYR 365 0.840 3.689 50.049 63.188 -99.200 -91.000 TRP 375 1.040 -9.080 53.346 60.499 -99.200 -91.000 TRP6 375 1.020 -7.843 55.275 59.891 -99.200 -91.000 TYR 394 0.840 -5.688 63.424 55.222 -99.200 -91.000 TYR 421 0.840 -1.770 60.350 60.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dhuA1 GLN 6 HA -0.01 -0.02 0.22 -0.75 4.36 3.79 3dhuA1 THR 7 H -0.04 0.16 0.13 -0.55 8.28 7.97 3dhuA1 THR 7 HA -0.10 0.20 0.52 -0.75 4.39 4.26 3dhuA1 THR 7 HB -0.08 0.10 0.17 -0.04 4.32 4.46 3dhuA1 THR 7 HG23 -0.07 0.03 0.06 -0.04 1.22 1.20 3dhuA1 GLN 8 H -0.04 0.15 -0.27 -0.55 8.47 7.76 3dhuA1 GLN 8 HA -0.06 0.10 0.45 -0.75 4.36 4.10 3dhuA1 GLN 8 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.04 3dhuA1 GLN 8 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.93 3dhuA1 GLN 8 HG2 -0.03 0.01 0.02 -0.04 2.40 2.35 3dhuA1 GLN 8 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 3dhuA1 GLN 8 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3dhuA1 GLN 8 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 3dhuA1 LEU 9 H -0.06 0.44 -0.44 -0.55 8.37 7.76 3dhuA1 LEU 9 HA -0.06 0.01 0.36 -0.75 4.35 3.90 3dhuA1 LEU 9 HB2 -0.07 0.24 0.03 -0.04 1.64 1.79 3dhuA1 LEU 9 HB3 -0.08 -0.09 -0.05 -0.04 1.64 1.37 3dhuA1 LEU 9 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 3dhuA1 LEU 9 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 3dhuA1 LEU 9 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3dhuA1 ARG 10 H -0.10 0.40 -0.49 -0.55 8.46 7.71 3dhuA1 ARG 10 HA -0.15 0.18 0.38 -0.75 4.34 4.00 3dhuA1 ARG 10 HB2 -0.13 0.08 0.00 -0.04 1.90 1.81 3dhuA1 ARG 10 HB3 -0.17 0.08 0.19 -0.04 1.80 1.85 3dhuA1 ARG 10 HG2 -0.21 -0.15 0.03 -0.04 1.67 1.30 3dhuA1 ARG 10 HG3 -0.15 -0.05 0.13 -0.04 1.67 1.57 3dhuA1 ARG 10 HD2 -0.14 0.01 0.13 -0.04 3.22 3.17 3dhuA1 ARG 10 HD3 -0.22 -0.05 0.11 -0.04 3.22 3.01 3dhuA1 ASN 11 H -0.08 0.32 -0.51 -0.55 8.53 7.71 3dhuA1 ASN 11 HA -0.08 0.47 0.91 -0.75 4.76 5.31 3dhuA1 ASN 11 HB2 -0.06 0.03 0.05 -0.04 2.88 2.86 3dhuA1 ASN 11 HB3 -0.05 -0.10 0.17 -0.04 2.79 2.78 3dhuA1 ASN 11 HD21 -0.11 -0.11 -0.19 -0.04 7.03 6.58 3dhuA1 ASN 11 HD22 -0.09 0.77 0.20 -0.04 7.74 8.58 3dhuA1 GLU 12 H -0.09 0.37 -0.30 -0.55 8.60 8.03 3dhuA1 GLU 12 HA -0.03 0.19 0.80 -0.75 4.29 4.49 3dhuA1 GLU 12 HB2 -0.07 0.12 0.09 -0.04 2.09 2.18 3dhuA1 GLU 12 HB3 -0.04 -0.20 0.13 -0.04 1.99 1.83 3dhuA1 GLU 12 HG2 -0.03 0.06 -0.16 -0.04 2.34 2.16 3dhuA1 GLU 12 HG3 -0.05 0.17 -0.16 -0.04 2.34 2.26 3dhuA1 MET 13 H -0.03 0.12 0.24 -0.55 8.47 8.25 3dhuA1 MET 13 HA -0.15 0.25 0.67 -0.75 4.52 4.54 3dhuA1 MET 13 HB2 -0.02 0.15 -0.10 -0.04 2.15 2.14 3dhuA1 MET 13 HB3 0.04 0.03 -0.05 -0.04 2.03 2.01 3dhuA1 MET 13 HG2 -0.07 0.17 -0.01 -0.04 2.63 2.67 3dhuA1 MET 13 HG3 0.06 -0.04 -0.15 -0.04 2.56 2.39 3dhuA1 MET 13 HE3 0.14 0.02 -0.38 -0.04 2.10 1.84 3dhuA1 ILE 14 H -0.06 0.76 0.28 -0.55 8.25 8.68 3dhuA1 ILE 14 HA 0.05 0.20 1.10 -0.75 4.18 4.78 3dhuA1 ILE 14 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 3dhuA1 ILE 14 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 3dhuA1 ILE 14 HG13 -0.06 0.07 -0.22 -0.04 1.21 0.96 3dhuA1 ILE 14 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 3dhuA1 ILE 14 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.53 3dhuA1 TYR 15 H 0.17 0.64 0.36 -0.55 8.29 8.92 3dhuA1 TYR 15 HA 0.03 0.32 0.99 -0.75 4.56 5.14 3dhuA1 TYR 15 HB2 0.00 0.05 -0.07 -0.04 3.06 3.00 3dhuA1 TYR 15 HB3 -0.01 -0.01 0.08 -0.04 2.98 2.99 3dhuA1 TYR 15 HD2 -0.03 0.01 -0.16 -0.04 7.15 6.93 3dhuA1 TYR 15 HE2 -0.00 -0.08 -0.13 -0.04 6.85 6.59 3dhuA1 SER 16 H -0.42 0.48 0.36 -0.55 8.46 8.32 3dhuA1 SER 16 HA -0.37 0.36 0.76 -0.75 4.49 4.48 3dhuA1 SER 16 HB2 -0.19 0.04 -0.09 -0.04 3.95 3.66 3dhuA1 SER 16 HB3 -0.12 -0.08 0.16 -0.04 3.93 3.86 3dhuA1 VAL 17 H -0.42 0.72 0.39 -0.55 8.24 8.38 3dhuA1 VAL 17 HA -0.20 0.11 1.00 -0.75 4.13 4.27 3dhuA1 VAL 17 HB -0.18 0.05 0.05 -0.04 2.12 2.00 3dhuA1 VAL 17 HG13 -0.26 -0.03 -0.24 -0.04 0.97 0.40 3dhuA1 VAL 17 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.65 3dhuA1 PHE 18 H 0.05 0.25 0.04 -0.55 8.34 8.12 3dhuA1 PHE 18 HA -0.14 0.12 0.77 -0.75 4.62 4.61 3dhuA1 PHE 18 HB2 0.05 0.03 0.02 -0.04 3.15 3.21 3dhuA1 PHE 18 HB3 -0.04 0.01 0.15 -0.04 3.06 3.14 3dhuA1 PHE 18 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 3dhuA1 PHE 18 HE2 0.02 0.16 -0.08 -0.04 7.38 7.44 3dhuA1 PHE 18 HZ -0.02 0.14 -0.02 -0.04 7.32 7.37 3dhuA1 VAL 19 H -0.04 0.29 -0.06 -0.55 8.24 7.89 3dhuA1 VAL 19 HA -0.19 0.01 0.13 -0.75 4.13 3.32 3dhuA1 VAL 19 HB -1.53 0.05 -0.01 -0.04 2.12 0.59 3dhuA1 VAL 19 HG13 -0.87 0.07 -0.49 -0.04 0.97 -0.36 3dhuA1 VAL 19 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.64 3dhuA1 ARG 20 H 0.13 0.10 -0.19 -0.55 8.46 7.95 3dhuA1 ARG 20 HA 0.12 0.29 0.36 -0.75 4.34 4.35 3dhuA1 ARG 20 HB2 0.30 0.04 0.02 -0.04 1.90 2.22 3dhuA1 ARG 20 HB3 -0.31 -0.05 -0.05 -0.04 1.80 1.35 3dhuA1 ARG 20 HG2 -0.18 -0.06 -0.32 -0.04 1.67 1.06 3dhuA1 ARG 20 HG3 -0.00 0.05 -0.02 -0.04 1.67 1.65 3dhuA1 ARG 20 HD2 -0.17 0.05 -0.23 -0.04 3.22 2.82 3dhuA1 ARG 20 HD3 -0.04 -0.11 -0.28 -0.04 3.22 2.75 3dhuA1 ASN 21 H -0.37 0.30 -0.43 -0.55 8.53 7.49 3dhuA1 ASN 21 HA -0.18 0.16 0.63 -0.75 4.76 4.61 3dhuA1 ASN 21 HB2 -0.61 0.04 -0.01 -0.04 2.88 2.25 3dhuA1 ASN 21 HB3 -0.24 0.05 -0.03 -0.04 2.79 2.53 3dhuA1 ASN 21 HD21 -0.60 0.13 -0.12 -0.04 7.03 6.40 3dhuA1 ASN 21 HD22 -1.59 0.01 -0.09 -0.04 7.74 6.03 3dhuA1 TYR 22 H -0.00 0.37 -0.06 -0.55 8.29 8.05 3dhuA1 TYR 22 HA -0.09 0.02 0.31 -0.75 4.56 4.04 3dhuA1 TYR 22 HB2 -0.09 -0.07 -0.11 -0.04 3.06 2.75 3dhuA1 TYR 22 HB3 -0.09 0.04 -0.04 -0.04 2.98 2.85 3dhuA1 TYR 22 HD2 -0.04 -0.06 -0.24 -0.04 7.15 6.78 3dhuA1 TYR 22 HE2 0.13 0.04 -0.03 -0.04 6.85 6.94 3dhuA1 SER 23 H 0.03 0.25 -0.15 -0.55 8.46 8.05 3dhuA1 SER 23 HA -0.08 0.23 0.78 -0.75 4.49 4.67 3dhuA1 SER 23 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 3dhuA1 SER 23 HB3 0.15 0.18 -0.11 -0.04 3.93 4.11 3dhuA1 GLU 24 H -0.04 0.18 0.13 -0.55 8.60 8.32 3dhuA1 GLU 24 HA -0.04 0.09 0.47 -0.75 4.29 4.06 3dhuA1 GLU 24 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 3dhuA1 GLU 24 HB3 -0.03 0.07 0.01 -0.04 1.99 2.01 3dhuA1 GLU 24 HG2 -0.05 -0.04 0.10 -0.04 2.34 2.31 3dhuA1 GLU 24 HG3 -0.04 0.05 0.04 -0.04 2.34 2.36 3dhuA1 ALA 25 H -0.01 -0.01 -0.08 -0.55 8.40 7.76 3dhuA1 ALA 25 HA -0.01 0.15 0.39 -0.75 4.34 4.12 3dhuA1 ALA 25 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 3dhuA1 GLY 26 H -0.01 -0.14 -0.35 -0.55 8.43 7.38 3dhuA1 GLY 26 HA2 -0.04 0.08 0.21 -0.51 4.01 3.75 3dhuA1 GLY 26 HA3 -0.02 0.23 0.29 -0.51 4.01 4.00 3dhuA1 ASN 27 H -0.04 -0.14 -0.18 -0.55 8.53 7.63 3dhuA1 ASN 27 HA -0.13 0.24 0.83 -0.75 4.76 4.95 3dhuA1 ASN 27 HB2 -0.00 0.09 0.08 -0.04 2.88 3.01 3dhuA1 ASN 27 HB3 0.00 0.31 -0.09 -0.04 2.79 2.97 3dhuA1 ASN 27 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.93 3dhuA1 ASN 27 HD22 0.03 0.13 -0.07 -0.04 7.74 7.78 3dhuA1 PHE 28 H -0.22 0.68 0.27 -0.55 8.34 8.52 3dhuA1 PHE 28 HA -0.12 0.07 0.48 -0.75 4.62 4.30 3dhuA1 PHE 28 HB2 0.03 -0.02 0.08 -0.04 3.15 3.19 3dhuA1 PHE 28 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 3dhuA1 PHE 28 HD2 0.03 -0.06 -0.05 -0.04 7.28 7.16 3dhuA1 PHE 28 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 3dhuA1 PHE 28 HZ 0.06 0.08 0.02 -0.04 7.32 7.43 3dhuA1 ALA 29 H 0.11 0.18 -0.12 -0.55 8.40 8.03 3dhuA1 ALA 29 HA 0.05 0.10 0.27 -0.75 4.34 4.01 3dhuA1 ALA 29 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3dhuA1 GLY 30 H 0.02 0.09 -0.42 -0.55 8.43 7.58 3dhuA1 GLY 30 HA2 0.05 0.07 0.35 -0.51 4.01 3.96 3dhuA1 GLY 30 HA3 0.05 -0.05 0.20 -0.51 4.01 3.70 3dhuA1 VAL 31 H -0.02 0.33 -0.35 -0.55 8.24 7.65 3dhuA1 VAL 31 HA -0.25 0.10 0.57 -0.75 4.13 3.80 3dhuA1 VAL 31 HB -0.08 0.11 0.15 -0.04 2.12 2.25 3dhuA1 VAL 31 HG13 -0.29 0.00 -0.17 -0.04 0.97 0.48 3dhuA1 VAL 31 HG23 -0.34 0.01 -0.07 -0.04 0.95 0.50 3dhuA1 THR 32 H -0.01 0.67 0.11 -0.55 8.28 8.50 3dhuA1 THR 32 HA -0.06 0.05 0.38 -0.75 4.39 4.00 3dhuA1 THR 32 HB -0.00 0.01 0.06 -0.04 4.32 4.35 3dhuA1 THR 32 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 3dhuA1 ALA 33 H 0.01 0.53 -0.31 -0.55 8.40 8.08 3dhuA1 ALA 33 HA 0.00 0.04 0.30 -0.75 4.34 3.93 3dhuA1 ALA 33 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 3dhuA1 ASP 34 H 0.01 0.52 -0.67 -0.55 8.40 7.72 3dhuA1 ASP 34 HA 0.04 0.12 0.71 -0.75 4.63 4.75 3dhuA1 ASP 34 HB2 0.15 0.04 -0.05 -0.04 2.71 2.81 3dhuA1 ASP 34 HB3 0.20 0.06 0.08 -0.04 2.70 3.00 3dhuA1 LEU 35 H -0.02 0.44 -0.15 -0.55 8.37 8.09 3dhuA1 LEU 35 HA -0.06 0.01 0.36 -0.75 4.35 3.90 3dhuA1 LEU 35 HB2 -0.05 0.11 0.08 -0.04 1.64 1.74 3dhuA1 LEU 35 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.56 3dhuA1 LEU 35 HG -0.08 0.09 -0.06 -0.04 1.64 1.55 3dhuA1 LEU 35 HD13 -0.10 0.00 0.01 -0.04 0.93 0.80 3dhuA1 LEU 35 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.62 3dhuA1 GLN 36 H -0.02 0.15 -0.26 -0.55 8.47 7.79 3dhuA1 GLN 36 HA -0.03 0.14 0.35 -0.75 4.36 4.07 3dhuA1 GLN 36 HB2 -0.02 0.04 0.06 -0.04 2.15 2.19 3dhuA1 GLN 36 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 3dhuA1 GLN 36 HG2 -0.01 -0.00 -0.04 -0.04 2.40 2.31 3dhuA1 GLN 36 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 3dhuA1 GLN 36 HE21 -0.02 0.09 0.01 -0.04 6.97 7.01 3dhuA1 GLN 36 HE22 -0.02 -0.07 0.06 -0.04 7.69 7.62 3dhuA1 ARG 37 H -0.01 0.17 -0.25 -0.55 8.46 7.83 3dhuA1 ARG 37 HA -0.02 0.08 0.46 -0.75 4.34 4.11 3dhuA1 ARG 37 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 3dhuA1 ARG 37 HB3 0.03 0.11 0.12 -0.04 1.80 2.02 3dhuA1 ARG 37 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.44 3dhuA1 ARG 37 HG3 0.05 0.01 0.00 -0.04 1.67 1.69 3dhuA1 ARG 37 HD2 0.29 -0.03 -0.03 -0.04 3.22 3.41 3dhuA1 ARG 37 HD3 0.12 0.01 0.00 -0.04 3.22 3.31 3dhuA1 ILE 38 H -0.07 0.36 -0.09 -0.55 8.25 7.89 3dhuA1 ILE 38 HA -0.38 -0.03 0.40 -0.75 4.18 3.42 3dhuA1 ILE 38 HB -0.12 0.12 0.10 -0.04 1.89 1.94 3dhuA1 ILE 38 HG12 -0.41 -0.08 -0.03 -0.04 1.49 0.92 3dhuA1 ILE 38 HG13 -0.06 0.05 0.03 -0.04 1.21 1.19 3dhuA1 ILE 38 HG23 -0.25 -0.00 -0.17 -0.04 0.93 0.46 3dhuA1 ILE 38 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 3dhuA1 LYS 39 H -0.08 0.66 -0.09 -0.55 8.42 8.35 3dhuA1 LYS 39 HA -0.06 0.13 0.49 -0.75 4.32 4.12 3dhuA1 LYS 39 HB2 -0.05 -0.00 0.07 -0.04 1.87 1.85 3dhuA1 LYS 39 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.87 3dhuA1 LYS 39 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 3dhuA1 LYS 39 HG3 -0.03 -0.04 -0.18 -0.04 1.46 1.17 3dhuA1 LYS 39 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 3dhuA1 LYS 39 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.48 3dhuA1 LYS 39 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3dhuA1 LYS 39 HE3 -0.02 0.11 -0.02 -0.04 2.99 3.02 3dhuA1 ASP 40 H -0.05 0.54 -0.15 -0.55 8.40 8.19 3dhuA1 ASP 40 HA -0.03 0.06 0.31 -0.75 4.63 4.22 3dhuA1 ASP 40 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 3dhuA1 ASP 40 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.56 3dhuA1 LEU 41 H -0.10 0.44 -0.30 -0.55 8.37 7.87 3dhuA1 LEU 41 HA -0.06 -0.04 0.54 -0.75 4.35 4.03 3dhuA1 LEU 41 HB2 -0.18 -0.00 0.09 -0.04 1.64 1.51 3dhuA1 LEU 41 HB3 -0.19 0.17 0.05 -0.04 1.64 1.64 3dhuA1 LEU 41 HG -0.04 0.07 -0.15 -0.04 1.64 1.48 3dhuA1 LEU 41 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.82 3dhuA1 LEU 41 HD23 -0.25 -0.04 -0.07 -0.04 0.89 0.49 3dhuA1 GLY 42 H -0.05 0.44 -0.34 -0.55 8.43 7.94 3dhuA1 GLY 42 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 3dhuA1 GLY 42 HA3 0.02 0.11 0.72 -0.51 4.01 4.35 3dhuA1 THR 43 H -0.06 0.19 0.06 -0.55 8.28 7.93 3dhuA1 THR 43 HA 0.02 -0.01 0.26 -0.75 4.39 3.90 3dhuA1 THR 43 HB -0.06 0.02 -0.13 -0.04 4.32 4.11 3dhuA1 THR 43 HG23 0.05 -0.05 -0.37 -0.04 1.22 0.81 3dhuA1 ASP 44 H 0.01 0.38 0.36 -0.55 8.40 8.60 3dhuA1 ASP 44 HA -0.01 0.25 0.91 -0.75 4.63 5.02 3dhuA1 ASP 44 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.82 3dhuA1 ASP 44 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 3dhuA1 ILE 45 H 0.02 0.33 0.28 -0.55 8.25 8.34 3dhuA1 ILE 45 HA 0.00 0.29 0.97 -0.75 4.18 4.69 3dhuA1 ILE 45 HB 0.01 -0.07 0.06 -0.04 1.89 1.86 3dhuA1 ILE 45 HG12 -0.04 0.04 -0.19 -0.04 1.49 1.26 3dhuA1 ILE 45 HG13 -0.02 -0.02 -0.47 -0.04 1.21 0.65 3dhuA1 ILE 45 HG23 -0.00 -0.04 -0.39 -0.04 0.93 0.46 3dhuA1 ILE 45 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 3dhuA1 LEU 46 H 0.02 0.92 0.26 -0.55 8.37 9.02 3dhuA1 LEU 46 HA 0.11 0.19 0.94 -0.75 4.35 4.83 3dhuA1 LEU 46 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 3dhuA1 LEU 46 HB3 -0.02 0.08 0.15 -0.04 1.64 1.81 3dhuA1 LEU 46 HG -0.02 -0.07 -0.24 -0.04 1.64 1.27 3dhuA1 LEU 46 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 3dhuA1 LEU 46 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3dhuA1 TRP 47 H 0.19 0.58 0.23 -0.55 7.97 8.42 3dhuA1 TRP 47 HA -0.07 0.25 0.87 -0.75 4.62 4.92 3dhuA1 TRP 47 HB2 -0.07 0.01 -0.14 -0.04 3.23 2.99 3dhuA1 TRP 47 HB3 -0.06 0.01 -0.03 -0.04 3.23 3.11 3dhuA1 TRP 47 HD1 -0.07 0.21 -0.29 -0.04 7.22 7.03 3dhuA1 TRP 47 HE1 -0.05 -0.02 -0.20 -0.04 10.20 9.88 3dhuA1 TRP 47 HE3 -0.09 0.08 -0.19 -0.04 7.59 7.35 3dhuA1 TRP 47 HZ2 0.06 -0.03 -0.12 -0.04 7.44 7.31 3dhuA1 TRP 47 HZ3 -0.17 0.01 -0.12 -0.04 7.13 6.81 3dhuA1 TRP 47 HH2 0.17 -0.08 -0.09 -0.04 7.19 7.14 3dhuA1 LEU 48 H 0.19 0.73 0.37 -0.55 8.37 9.11 3dhuA1 LEU 48 HA -0.24 0.06 0.97 -0.75 4.35 4.39 3dhuA1 LEU 48 HB2 0.04 -0.03 0.19 -0.04 1.64 1.81 3dhuA1 LEU 48 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 3dhuA1 LEU 48 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 3dhuA1 LEU 48 HD13 0.14 -0.01 -0.02 -0.04 0.93 0.99 3dhuA1 LEU 48 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 3dhuA1 LEU 49 H -0.36 0.51 0.33 -0.55 8.37 8.31 3dhuA1 LEU 49 HA -0.17 0.03 0.60 -0.75 4.35 4.05 3dhuA1 LEU 49 HB2 -0.30 -0.10 0.19 -0.04 1.64 1.38 3dhuA1 LEU 49 HB3 -0.54 0.06 0.12 -0.04 1.64 1.25 3dhuA1 LEU 49 HG -0.45 -0.02 -0.05 -0.04 1.64 1.08 3dhuA1 LEU 49 HD13 -1.09 -0.01 0.00 -0.04 0.93 -0.21 3dhuA1 LEU 49 HD23 -0.83 -0.01 -0.10 -0.04 0.89 -0.10 3dhuA1 PRO 50 HA -0.12 0.04 0.35 -0.51 4.44 4.20 3dhuA1 PRO 50 HB2 -0.31 0.17 0.05 -0.04 2.28 2.15 3dhuA1 PRO 50 HB3 -0.17 0.03 0.11 -0.04 2.02 1.95 3dhuA1 PRO 50 HG2 -1.27 -0.00 -0.26 -0.04 2.03 0.46 3dhuA1 PRO 50 HG3 -0.33 0.01 -0.02 -0.04 2.03 1.65 3dhuA1 PRO 50 HD2 -0.87 0.05 0.08 -0.04 3.68 2.90 3dhuA1 PRO 50 HD3 -0.44 0.06 0.18 -0.04 3.65 3.40 3dhuA1 ILE 51 H -0.13 0.15 0.21 -0.55 8.25 7.92 3dhuA1 ILE 51 HA 0.19 0.16 0.83 -0.75 4.18 4.61 3dhuA1 ILE 51 HB 0.32 -0.08 0.19 -0.04 1.89 2.28 3dhuA1 ILE 51 HG12 -0.42 -0.01 0.08 -0.04 1.49 1.10 3dhuA1 ILE 51 HG13 -0.38 0.09 -0.20 -0.04 1.21 0.68 3dhuA1 ILE 51 HG23 0.18 0.04 -0.05 -0.04 0.93 1.06 3dhuA1 ILE 51 HD13 -1.12 -0.00 -0.00 -0.04 0.88 -0.29 3dhuA1 ASN 52 H -0.08 0.10 -0.03 -0.55 8.53 7.97 3dhuA1 ASN 52 HA 0.03 0.24 0.56 -0.75 4.76 4.83 3dhuA1 ASN 52 HB2 0.03 -0.07 -0.03 -0.04 2.88 2.76 3dhuA1 ASN 52 HB3 0.11 0.32 0.15 -0.04 2.79 3.32 3dhuA1 ASN 52 HD21 -0.25 -0.01 -0.01 -0.04 7.03 6.72 3dhuA1 ASN 52 HD22 0.13 0.55 -0.01 -0.04 7.74 8.36 3dhuA1 PRO 53 HA -0.06 0.04 0.49 -0.51 4.44 4.40 3dhuA1 PRO 53 HB2 0.01 -0.13 -0.03 -0.04 2.28 2.09 3dhuA1 PRO 53 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 3dhuA1 PRO 53 HG2 0.05 -0.02 -0.01 -0.04 2.03 2.01 3dhuA1 PRO 53 HG3 0.02 0.30 -0.13 -0.04 2.03 2.17 3dhuA1 PRO 53 HD2 0.08 0.22 0.12 -0.04 3.68 4.06 3dhuA1 PRO 53 HD3 0.08 0.10 -0.61 -0.04 3.65 3.18 3dhuA1 ILE 54 H -0.05 0.16 0.19 -0.55 8.25 8.00 3dhuA1 ILE 54 HA -0.02 0.20 0.82 -0.75 4.18 4.43 3dhuA1 ILE 54 HB -0.03 0.01 0.10 -0.04 1.89 1.93 3dhuA1 ILE 54 HG12 -0.05 0.04 -0.19 -0.04 1.49 1.26 3dhuA1 ILE 54 HG13 -0.09 0.01 -0.19 -0.04 1.21 0.89 3dhuA1 ILE 54 HG23 0.02 0.09 -0.07 -0.04 0.93 0.93 3dhuA1 ILE 54 HD13 -0.08 0.00 -0.20 -0.04 0.88 0.57 3dhuA1 GLY 55 H 0.01 0.61 0.22 -0.55 8.43 8.71 3dhuA1 GLY 55 HA2 -0.00 -0.13 0.30 -0.51 4.01 3.67 3dhuA1 GLY 55 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 3dhuA1 GLU 56 H -0.01 -0.02 0.17 -0.55 8.60 8.19 3dhuA1 GLU 56 HA -0.00 0.23 0.76 -0.75 4.29 4.53 3dhuA1 GLU 56 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 3dhuA1 GLU 56 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 3dhuA1 GLU 56 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 3dhuA1 GLU 56 HG3 -0.01 0.13 -0.07 -0.04 2.34 2.35 3dhuA1 VAL 57 H -0.01 -0.04 0.10 -0.55 8.24 7.74 3dhuA1 VAL 57 HA -0.01 0.10 0.51 -0.75 4.13 3.98 3dhuA1 VAL 57 HB -0.02 -0.11 0.06 -0.04 2.12 2.00 3dhuA1 VAL 57 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 3dhuA1 VAL 57 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 3dhuA1 ASN 58 H -0.01 0.12 0.16 -0.55 8.53 8.26 3dhuA1 ASN 58 HA -0.01 0.02 0.27 -0.75 4.76 4.29 3dhuA1 ASN 58 HB2 0.00 0.11 0.06 -0.04 2.88 3.02 3dhuA1 ASN 58 HB3 0.00 0.05 0.08 -0.04 2.79 2.88 3dhuA1 ASN 58 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 3dhuA1 ASN 58 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 3dhuA1 ARG 59 H -0.00 0.22 -0.60 -0.55 8.46 7.52 3dhuA1 ARG 59 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 3dhuA1 ARG 59 HB2 0.01 0.12 -0.11 -0.04 1.90 1.88 3dhuA1 ARG 59 HB3 0.00 -0.04 -0.05 -0.04 1.80 1.67 3dhuA1 ARG 59 HG2 0.02 0.04 -0.56 -0.04 1.67 1.14 3dhuA1 ARG 59 HG3 0.04 -0.13 -0.10 -0.04 1.67 1.43 3dhuA1 ARG 59 HD2 0.01 -0.06 -0.11 -0.04 3.22 3.01 3dhuA1 ARG 59 HD3 0.03 -0.02 -0.62 -0.04 3.22 2.56 3dhuA1 LYS 60 H -0.00 0.04 0.16 -0.55 8.42 8.07 3dhuA1 LYS 60 HA -0.15 0.16 0.85 -0.75 4.32 4.42 3dhuA1 LYS 60 HB2 -0.22 -0.10 0.17 -0.04 1.87 1.67 3dhuA1 LYS 60 HB3 -1.00 -0.05 -0.04 -0.04 1.79 0.66 3dhuA1 LYS 60 HG2 -0.24 0.05 0.01 -0.04 1.46 1.24 3dhuA1 LYS 60 HG3 -0.13 0.07 -0.04 -0.04 1.46 1.32 3dhuA1 LYS 60 HD2 -0.30 -0.08 -0.01 -0.04 1.69 1.27 3dhuA1 LYS 60 HD3 -0.83 -0.03 -0.01 -0.04 1.68 0.77 3dhuA1 LYS 60 HE2 -0.08 0.03 0.08 -0.04 2.99 2.98 3dhuA1 LYS 60 HE3 0.01 -0.14 0.10 -0.04 2.99 2.92 3dhuA1 GLY 61 H -0.09 0.15 0.06 -0.55 8.43 8.00 3dhuA1 GLY 61 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 3dhuA1 GLY 61 HA3 0.09 -0.05 0.35 -0.51 4.01 3.88 3dhuA1 THR 62 H 0.08 0.05 0.11 -0.55 8.28 7.97 3dhuA1 THR 62 HA 0.03 0.16 0.32 -0.75 4.39 4.15 3dhuA1 THR 62 HB 0.03 0.05 0.05 -0.04 4.32 4.40 3dhuA1 THR 62 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 3dhuA1 LEU 63 H 0.08 0.30 0.30 -0.55 8.37 8.49 3dhuA1 LEU 63 HA 0.02 0.14 0.82 -0.75 4.35 4.59 3dhuA1 LEU 63 HB2 0.06 0.09 -0.05 -0.04 1.64 1.70 3dhuA1 LEU 63 HB3 0.02 -0.01 0.06 -0.04 1.64 1.66 3dhuA1 LEU 63 HG 0.03 -0.13 -0.05 -0.04 1.64 1.44 3dhuA1 LEU 63 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 3dhuA1 LEU 63 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 3dhuA1 GLY 64 H 0.14 0.13 -0.08 -0.55 8.43 8.07 3dhuA1 GLY 64 HA2 0.18 0.16 0.38 -0.51 4.01 4.22 3dhuA1 GLY 64 HA3 0.09 0.16 0.50 -0.51 4.01 4.25 3dhuA1 SER 65 H 0.26 0.02 0.16 -0.55 8.46 8.35 3dhuA1 SER 65 HA 0.09 0.51 0.63 -0.75 4.49 4.97 3dhuA1 SER 65 HB2 0.42 0.01 0.00 -0.04 3.95 4.35 3dhuA1 SER 65 HB3 0.25 -0.02 0.10 -0.04 3.93 4.22 3dhuA1 PRO 66 HA -0.12 0.17 0.34 -0.51 4.44 4.32 3dhuA1 PRO 66 HB2 -0.61 -0.06 -0.05 -0.04 2.28 1.53 3dhuA1 PRO 66 HB3 -0.18 0.18 0.08 -0.04 2.02 2.06 3dhuA1 PRO 66 HG2 -0.51 -0.06 0.07 -0.04 2.03 1.49 3dhuA1 PRO 66 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3dhuA1 PRO 66 HD2 -0.05 -0.03 0.25 -0.04 3.68 3.80 3dhuA1 PRO 66 HD3 0.08 0.49 0.30 -0.04 3.65 4.48 3dhuA1 TYR 67 H 0.02 0.02 -0.57 -0.55 8.29 7.21 3dhuA1 TYR 67 HA 0.03 0.12 0.58 -0.75 4.56 4.54 3dhuA1 TYR 67 HB2 -0.07 -0.01 -0.06 -0.04 3.06 2.88 3dhuA1 TYR 67 HB3 -0.02 -0.00 0.02 -0.04 2.98 2.94 3dhuA1 TYR 67 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 3dhuA1 TYR 67 HE2 -0.23 0.01 -0.05 -0.04 6.85 6.53 3dhuA1 ALA 68 H 0.07 0.57 -0.32 -0.55 8.40 8.17 3dhuA1 ALA 68 HA 0.10 0.14 0.73 -0.75 4.34 4.56 3dhuA1 ALA 68 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 3dhuA1 ILE 69 H 0.10 0.28 -0.06 -0.55 8.25 8.02 3dhuA1 ILE 69 HA -0.01 0.30 0.46 -0.75 4.18 4.18 3dhuA1 ILE 69 HB -0.02 0.05 0.11 -0.04 1.89 1.99 3dhuA1 ILE 69 HG12 -0.00 0.08 -0.14 -0.04 1.49 1.39 3dhuA1 ILE 69 HG13 0.04 -0.05 -0.30 -0.04 1.21 0.87 3dhuA1 ILE 69 HG23 -0.06 -0.02 -0.33 -0.04 0.93 0.48 3dhuA1 ILE 69 HD13 0.15 0.00 0.05 -0.04 0.88 1.04 3dhuA1 LYS 70 H -0.02 0.85 0.25 -0.55 8.42 8.95 3dhuA1 LYS 70 HA -0.02 0.01 0.57 -0.75 4.32 4.12 3dhuA1 LYS 70 HB2 -0.01 0.01 -0.39 -0.04 1.87 1.44 3dhuA1 LYS 70 HB3 -0.00 0.04 -0.23 -0.04 1.79 1.55 3dhuA1 LYS 70 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.30 3dhuA1 LYS 70 HG3 -0.01 -0.06 -0.33 -0.04 1.46 1.02 3dhuA1 LYS 70 HD2 -0.01 -0.15 -0.10 -0.04 1.69 1.40 3dhuA1 LYS 70 HD3 -0.00 0.04 -0.14 -0.04 1.68 1.54 3dhuA1 LYS 70 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3dhuA1 LYS 70 HE3 -0.01 0.11 0.01 -0.04 2.99 3.06 3dhuA1 ASP 71 H -0.01 0.33 -0.09 -0.55 8.40 8.09 3dhuA1 ASP 71 HA 0.05 0.02 0.73 -0.75 4.63 4.67 3dhuA1 ASP 71 HB2 0.06 0.12 -0.16 -0.04 2.71 2.68 3dhuA1 ASP 71 HB3 0.09 0.02 0.10 -0.04 2.70 2.87 3dhuA1 TYR 72 H 0.19 0.16 0.10 -0.55 8.29 8.19 3dhuA1 TYR 72 HA 0.26 0.11 0.44 -0.75 4.56 4.62 3dhuA1 TYR 72 HB2 0.36 -0.03 0.08 -0.04 3.06 3.42 3dhuA1 TYR 72 HB3 0.42 0.08 0.04 -0.04 2.98 3.48 3dhuA1 TYR 72 HD2 0.32 -0.01 0.03 -0.04 7.15 7.44 3dhuA1 TYR 72 HE2 0.17 0.06 0.03 -0.04 6.85 7.07 3dhuA1 ARG 73 H 0.32 -0.06 -0.31 -0.55 8.46 7.85 3dhuA1 ARG 73 HA 0.44 0.29 0.81 -0.75 4.34 5.12 3dhuA1 ARG 73 HB2 0.09 -0.07 0.02 -0.04 1.90 1.90 3dhuA1 ARG 73 HB3 -0.17 0.05 0.11 -0.04 1.80 1.74 3dhuA1 ARG 73 HG2 -0.05 0.11 -0.02 -0.04 1.67 1.66 3dhuA1 ARG 73 HG3 0.17 -0.13 -0.15 -0.04 1.67 1.52 3dhuA1 ARG 73 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 3dhuA1 ARG 73 HD3 -0.25 0.05 -0.02 -0.04 3.22 2.96 3dhuA1 GLY 74 H 0.29 0.18 -0.28 -0.55 8.43 8.07 3dhuA1 GLY 74 HA2 0.19 0.14 0.68 -0.51 4.01 4.50 3dhuA1 GLY 74 HA3 0.15 -0.01 0.29 -0.51 4.01 3.93 3dhuA1 ILE 75 H 0.16 0.13 0.16 -0.55 8.25 8.15 3dhuA1 ILE 75 HA 0.15 0.32 0.87 -0.75 4.18 4.77 3dhuA1 ILE 75 HB 0.17 -0.09 0.03 -0.04 1.89 1.95 3dhuA1 ILE 75 HG12 0.29 0.00 -0.20 -0.04 1.49 1.54 3dhuA1 ILE 75 HG13 0.20 -0.17 -0.20 -0.04 1.21 1.00 3dhuA1 ILE 75 HG23 0.33 0.02 -0.42 -0.04 0.93 0.81 3dhuA1 ILE 75 HD13 0.04 0.04 -0.06 -0.04 0.88 0.86 3dhuA1 ASN 76 H -0.01 0.89 0.19 -0.55 8.53 9.04 3dhuA1 ASN 76 HA -0.10 0.04 0.38 -0.75 4.76 4.33 3dhuA1 ASN 76 HB2 -0.28 0.18 -0.55 -0.04 2.88 2.19 3dhuA1 ASN 76 HB3 -0.64 -0.10 0.00 -0.04 2.79 2.02 3dhuA1 ASN 76 HD21 -0.36 0.06 -0.04 -0.04 7.03 6.64 3dhuA1 ASN 76 HD22 -0.66 0.06 -0.09 -0.04 7.74 7.01 3dhuA1 PRO 77 HA 0.01 0.29 0.46 -0.51 4.44 4.70 3dhuA1 PRO 77 HB2 -0.02 0.03 0.03 -0.04 2.28 2.27 3dhuA1 PRO 77 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 3dhuA1 PRO 77 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 3dhuA1 PRO 77 HG3 0.01 0.07 0.17 -0.04 2.03 2.23 3dhuA1 PRO 77 HD2 -0.07 0.05 0.24 -0.04 3.68 3.86 3dhuA1 PRO 77 HD3 -0.02 0.21 0.38 -0.04 3.65 4.17 3dhuA1 GLU 78 H -0.16 0.10 -0.33 -0.55 8.60 7.66 3dhuA1 GLU 78 HA -0.05 0.07 0.42 -0.75 4.29 3.97 3dhuA1 GLU 78 HB2 -0.43 -0.08 -0.01 -0.04 2.09 1.53 3dhuA1 GLU 78 HB3 -0.20 0.09 -0.16 -0.04 1.99 1.69 3dhuA1 GLU 78 HG2 -0.06 0.03 0.06 -0.04 2.34 2.33 3dhuA1 GLU 78 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.21 3dhuA1 TYR 79 H -0.20 0.49 -0.35 -0.55 8.29 7.69 3dhuA1 TYR 79 HA -0.34 0.14 0.78 -0.75 4.56 4.39 3dhuA1 TYR 79 HB2 -0.68 0.20 0.02 -0.04 3.06 2.56 3dhuA1 TYR 79 HB3 -2.01 -0.20 0.07 -0.04 2.98 0.80 3dhuA1 TYR 79 HD2 -0.29 0.17 -0.17 -0.04 7.15 6.82 3dhuA1 TYR 79 HE2 -0.09 0.16 -0.01 -0.04 6.85 6.87 3dhuA1 GLY 80 H 0.01 0.40 -0.25 -0.55 8.43 8.05 3dhuA1 GLY 80 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 3dhuA1 GLY 80 HA3 0.15 -0.01 0.95 -0.51 4.01 4.60 3dhuA1 THR 81 H 0.24 0.06 0.18 -0.55 8.28 8.21 3dhuA1 THR 81 HA 0.15 0.34 0.88 -0.75 4.39 5.01 3dhuA1 THR 81 HB 0.10 -0.01 0.17 -0.04 4.32 4.54 3dhuA1 THR 81 HG23 0.08 0.05 -0.10 -0.04 1.22 1.20 3dhuA1 LEU 82 H 0.13 0.23 0.17 -0.55 8.37 8.36 3dhuA1 LEU 82 HA 0.13 0.13 0.45 -0.75 4.35 4.31 3dhuA1 LEU 82 HB2 0.11 0.02 0.19 -0.04 1.64 1.92 3dhuA1 LEU 82 HB3 0.10 0.02 0.07 -0.04 1.64 1.78 3dhuA1 LEU 82 HG 0.10 0.05 0.04 -0.04 1.64 1.79 3dhuA1 LEU 82 HD13 0.18 0.03 0.00 -0.04 0.93 1.09 3dhuA1 LEU 82 HD23 -0.12 0.00 -0.00 -0.04 0.89 0.73 3dhuA1 ALA 83 H 0.09 0.10 -0.07 -0.55 8.40 7.97 3dhuA1 ALA 83 HA 0.06 0.13 0.36 -0.75 4.34 4.14 3dhuA1 ALA 83 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 3dhuA1 ASP 84 H 0.12 0.00 -0.38 -0.55 8.40 7.59 3dhuA1 ASP 84 HA 0.06 0.09 0.48 -0.75 4.63 4.49 3dhuA1 ASP 84 HB2 0.37 0.07 0.20 -0.04 2.71 3.31 3dhuA1 ASP 84 HB3 0.30 -0.04 0.09 -0.04 2.70 3.01 3dhuA1 PHE 85 H 0.03 0.49 -0.03 -0.55 8.34 8.28 3dhuA1 PHE 85 HA -1.12 -0.02 0.52 -0.75 4.62 3.25 3dhuA1 PHE 85 HB2 -0.72 -0.02 0.10 -0.04 3.15 2.47 3dhuA1 PHE 85 HB3 -0.33 0.14 0.20 -0.04 3.06 3.03 3dhuA1 PHE 85 HD2 -0.85 -0.02 -0.02 -0.04 7.28 6.35 3dhuA1 PHE 85 HE2 -0.19 0.03 -0.04 -0.04 7.38 7.13 3dhuA1 PHE 85 HZ -0.14 0.03 -0.09 -0.04 7.32 7.08 3dhuA1 LYS 86 H -0.08 0.65 -0.02 -0.55 8.42 8.41 3dhuA1 LYS 86 HA -0.28 0.06 0.44 -0.75 4.32 3.78 3dhuA1 LYS 86 HB2 0.05 0.01 0.08 -0.04 1.87 1.98 3dhuA1 LYS 86 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 3dhuA1 LYS 86 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.36 3dhuA1 LYS 86 HG3 0.15 0.03 0.09 -0.04 1.46 1.68 3dhuA1 LYS 86 HD2 0.44 0.02 -0.01 -0.04 1.69 2.10 3dhuA1 LYS 86 HD3 0.15 -0.06 -0.02 -0.04 1.68 1.72 3dhuA1 LYS 86 HE2 0.10 0.01 -0.01 -0.04 2.99 3.05 3dhuA1 LYS 86 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3dhuA1 ALA 87 H -0.10 0.42 -0.28 -0.55 8.40 7.90 3dhuA1 ALA 87 HA -0.07 0.05 0.45 -0.75 4.34 4.01 3dhuA1 ALA 87 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3dhuA1 LEU 88 H -0.26 0.41 -0.19 -0.55 8.37 7.79 3dhuA1 LEU 88 HA -0.16 -0.01 0.52 -0.75 4.35 3.95 3dhuA1 LEU 88 HB2 -0.17 -0.07 0.13 -0.04 1.64 1.49 3dhuA1 LEU 88 HB3 -0.47 0.19 0.23 -0.04 1.64 1.55 3dhuA1 LEU 88 HG -0.15 -0.04 -0.03 -0.04 1.64 1.39 3dhuA1 LEU 88 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3dhuA1 LEU 88 HD23 -0.26 0.02 -0.25 -0.04 0.89 0.35 3dhuA1 THR 89 H -0.57 0.51 0.02 -0.55 8.28 7.70 3dhuA1 THR 89 HA -0.49 -0.00 0.41 -0.75 4.39 3.54 3dhuA1 THR 89 HB -0.47 0.21 0.14 -0.04 4.32 4.16 3dhuA1 THR 89 HG23 -0.94 -0.00 -0.01 -0.04 1.22 0.23 3dhuA1 ASP 90 H -0.21 0.59 -0.10 -0.55 8.40 8.13 3dhuA1 ASP 90 HA -0.04 0.07 0.44 -0.75 4.63 4.35 3dhuA1 ASP 90 HB2 -0.07 0.06 0.18 -0.04 2.71 2.83 3dhuA1 ASP 90 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.58 3dhuA1 ARG 91 H -0.14 0.46 -0.23 -0.55 8.46 7.99 3dhuA1 ARG 91 HA -0.05 0.02 0.51 -0.75 4.34 4.06 3dhuA1 ARG 91 HB2 -0.07 0.01 0.15 -0.04 1.90 1.95 3dhuA1 ARG 91 HB3 -0.10 0.08 0.22 -0.04 1.80 1.96 3dhuA1 ARG 91 HG2 -0.05 0.03 0.04 -0.04 1.67 1.64 3dhuA1 ARG 91 HG3 -0.06 -0.02 -0.18 -0.04 1.67 1.36 3dhuA1 ARG 91 HD2 -0.03 0.00 0.06 -0.04 3.22 3.20 3dhuA1 ARG 91 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 3dhuA1 ALA 92 H -0.20 0.65 0.00 -0.55 8.40 8.30 3dhuA1 ALA 92 HA -0.09 -0.03 0.40 -0.75 4.34 3.86 3dhuA1 ALA 92 HB3 -0.22 0.01 0.01 -0.04 1.41 1.16 3dhuA1 HIS 93 H -0.27 0.63 -0.15 -0.55 8.41 8.07 3dhuA1 HIS 93 HA -0.05 0.18 0.49 -0.75 4.63 4.49 3dhuA1 HIS 93 HB2 -0.05 0.05 0.16 -0.04 3.26 3.38 3dhuA1 HIS 93 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.10 3dhuA1 HIS 93 HD2 -0.06 0.31 0.06 -0.04 6.97 7.24 3dhuA1 HIS 93 HE1 -0.06 0.26 0.00 -0.04 7.75 7.91 3dhuA1 GLU 94 H 0.01 0.51 -0.10 -0.55 8.60 8.47 3dhuA1 GLU 94 HA 0.01 -0.01 0.48 -0.75 4.29 4.02 3dhuA1 LEU 95 H -0.02 0.42 -0.33 -0.55 8.37 7.89 3dhuA1 LEU 95 HA -0.01 0.05 0.54 -0.75 4.35 4.17 3dhuA1 LEU 95 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 3dhuA1 LEU 95 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 3dhuA1 LEU 95 HG -0.03 0.01 -0.06 -0.04 1.64 1.52 3dhuA1 LEU 95 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.60 3dhuA1 LEU 95 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 3dhuA1 GLY 96 H 0.02 0.36 -0.43 -0.55 8.43 7.83 3dhuA1 GLY 96 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 3dhuA1 GLY 96 HA3 -0.00 0.03 0.47 -0.51 4.01 4.00 3dhuA1 MET 97 H 0.01 0.51 0.00 -0.55 8.47 8.44 3dhuA1 MET 97 HA -0.00 0.29 0.81 -0.75 4.52 4.86 3dhuA1 MET 97 HB2 -0.03 -0.11 -0.07 -0.04 2.15 1.90 3dhuA1 MET 97 HB3 -0.01 -0.05 -0.13 -0.04 2.03 1.80 3dhuA1 MET 97 HG2 -0.02 0.35 -0.15 -0.04 2.63 2.76 3dhuA1 MET 97 HG3 -0.03 0.03 -0.22 -0.04 2.56 2.30 3dhuA1 MET 97 HE3 -0.06 -0.03 -0.05 -0.04 2.10 1.92 3dhuA1 LYS 98 H 0.00 0.60 0.30 -0.55 8.42 8.77 3dhuA1 LYS 98 HA 0.09 0.16 0.82 -0.75 4.32 4.64 3dhuA1 LYS 98 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 3dhuA1 LYS 98 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 3dhuA1 LYS 98 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 3dhuA1 LYS 98 HG3 -0.01 0.07 -0.12 -0.04 1.46 1.36 3dhuA1 LYS 98 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 3dhuA1 LYS 98 HD3 -0.05 0.00 -0.05 -0.04 1.68 1.54 3dhuA1 LYS 98 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3dhuA1 LYS 98 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 3dhuA1 VAL 99 H 0.05 0.21 0.15 -0.55 8.24 8.10 3dhuA1 VAL 99 HA -0.03 0.29 0.91 -0.75 4.13 4.54 3dhuA1 VAL 99 HB -0.06 -0.01 0.19 -0.04 2.12 2.20 3dhuA1 VAL 99 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 3dhuA1 VAL 99 HG23 -0.23 0.01 -0.09 -0.04 0.95 0.60 3dhuA1 MET 100 H 0.02 0.83 0.30 -0.55 8.47 9.07 3dhuA1 MET 100 HA -0.22 0.31 0.80 -0.75 4.52 4.66 3dhuA1 MET 100 HB2 -0.10 0.05 -0.34 -0.04 2.15 1.71 3dhuA1 MET 100 HB3 0.08 -0.07 -0.16 -0.04 2.03 1.84 3dhuA1 MET 100 HG2 -0.20 -0.06 -0.42 -0.04 2.63 1.91 3dhuA1 MET 100 HG3 -0.26 0.01 -0.66 -0.04 2.56 1.60 3dhuA1 MET 100 HE3 -0.18 0.04 -0.35 -0.04 2.10 1.57 3dhuA1 LEU 101 H -0.23 0.52 0.33 -0.55 8.37 8.44 3dhuA1 LEU 101 HA 0.07 0.18 1.04 -0.75 4.35 4.89 3dhuA1 LEU 101 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 3dhuA1 LEU 101 HB3 -0.14 0.03 0.02 -0.04 1.64 1.51 3dhuA1 LEU 101 HG -0.02 0.00 -0.11 -0.04 1.64 1.46 3dhuA1 LEU 101 HD13 -0.53 0.00 -0.03 -0.04 0.93 0.34 3dhuA1 LEU 101 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3dhuA1 ASP 102 H 0.08 0.22 0.13 -0.55 8.40 8.28 3dhuA1 ASP 102 HA 0.07 0.19 0.76 -0.75 4.63 4.90 3dhuA1 ASP 102 HB2 0.33 0.29 0.18 -0.04 2.71 3.46 3dhuA1 ASP 102 HB3 0.04 -0.09 0.07 -0.04 2.70 2.69 3dhuA1 ILE 103 H -0.01 0.96 0.47 -0.55 8.25 9.12 3dhuA1 ILE 103 HA -0.16 0.13 0.85 -0.75 4.18 4.25 3dhuA1 ILE 103 HB -0.08 -0.05 0.06 -0.04 1.89 1.78 3dhuA1 ILE 103 HG12 0.02 0.06 -0.17 -0.04 1.49 1.36 3dhuA1 ILE 103 HG13 -0.43 0.03 -0.10 -0.04 1.21 0.67 3dhuA1 ILE 103 HG23 -0.89 -0.01 -0.13 -0.04 0.93 -0.13 3dhuA1 ILE 103 HD13 -0.20 0.05 -0.19 -0.04 0.88 0.49 3dhuA1 VAL 104 H 0.03 0.25 0.06 -0.55 8.24 8.03 3dhuA1 VAL 104 HA 0.10 0.10 0.96 -0.75 4.13 4.54 3dhuA1 VAL 104 HB 0.28 0.04 0.24 -0.04 2.12 2.64 3dhuA1 VAL 104 HG13 0.11 0.04 0.07 -0.04 0.97 1.15 3dhuA1 VAL 104 HG23 0.18 0.01 -0.16 -0.04 0.95 0.94 3dhuA1 TYR 105 H 0.21 0.26 0.02 -0.55 8.29 8.22 3dhuA1 TYR 105 HA 0.06 0.24 0.57 -0.75 4.56 4.67 3dhuA1 TYR 105 HB2 0.13 0.03 -0.04 -0.04 3.06 3.14 3dhuA1 TYR 105 HB3 -0.21 0.02 0.03 -0.04 2.98 2.78 3dhuA1 TYR 105 HD2 -0.13 0.08 -0.27 -0.04 7.15 6.79 3dhuA1 TYR 105 HE2 -0.52 0.03 -0.07 -0.04 6.85 6.25 3dhuA1 ASN 106 H -0.01 0.08 -0.08 -0.55 8.53 7.97 3dhuA1 ASN 106 HA 0.13 0.14 0.60 -0.75 4.76 4.87 3dhuA1 ASN 106 HB2 0.14 0.07 0.03 -0.04 2.88 3.08 3dhuA1 ASN 106 HB3 -0.09 -0.03 0.01 -0.04 2.79 2.63 3dhuA1 ASN 106 HD21 0.57 -0.07 -0.07 -0.04 7.03 7.42 3dhuA1 ASN 106 HD22 1.04 0.00 -0.18 -0.04 7.74 8.56 3dhuA1 HIS 107 H -0.04 0.30 -0.20 -0.55 8.41 7.93 3dhuA1 HIS 107 HA 0.19 0.15 0.84 -0.75 4.63 5.06 3dhuA1 HIS 107 HB2 0.22 0.08 -0.22 -0.04 3.26 3.30 3dhuA1 HIS 107 HB3 0.25 -0.01 -0.55 -0.04 3.20 2.85 3dhuA1 HIS 107 HD2 0.12 0.03 -0.38 -0.04 6.97 6.70 3dhuA1 HIS 107 HE1 -0.66 -0.06 -0.11 -0.04 7.75 6.88 3dhuA1 THR 108 H 0.40 0.54 0.31 -0.55 8.28 8.98 3dhuA1 THR 108 HA 0.18 0.13 0.87 -0.75 4.39 4.82 3dhuA1 THR 108 HB 0.03 0.07 0.22 -0.04 4.32 4.60 3dhuA1 THR 108 HG23 0.19 -0.02 -0.12 -0.04 1.22 1.23 3dhuA1 SER 109 H 0.05 0.29 -0.00 -0.55 8.46 8.25 3dhuA1 SER 109 HA 0.05 0.44 0.74 -0.75 4.49 4.96 3dhuA1 SER 109 HB2 0.01 0.08 0.05 -0.04 3.95 4.06 3dhuA1 SER 109 HB3 0.02 0.01 -0.19 -0.04 3.93 3.73 3dhuA1 PRO 110 HA -0.10 0.11 0.33 -0.51 4.44 4.28 3dhuA1 PRO 110 HB2 -0.03 -0.03 -0.09 -0.04 2.28 2.08 3dhuA1 PRO 110 HB3 -0.04 0.04 0.00 -0.04 2.02 1.98 3dhuA1 PRO 110 HG2 -0.00 0.05 -0.17 -0.04 2.03 1.87 3dhuA1 PRO 110 HG3 0.01 0.09 -0.18 -0.04 2.03 1.91 3dhuA1 PRO 110 HD2 -0.00 0.11 0.11 -0.04 3.68 3.85 3dhuA1 PRO 110 HD3 0.02 0.45 0.08 -0.04 3.65 4.15 3dhuA1 ASP 111 H -0.02 0.04 -0.40 -0.55 8.40 7.47 3dhuA1 ASP 111 HA -0.06 0.27 0.62 -0.75 4.63 4.71 3dhuA1 ASP 111 HB2 -0.03 0.06 0.15 -0.04 2.71 2.85 3dhuA1 ASP 111 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 3dhuA1 SER 112 H -0.04 0.35 -0.44 -0.55 8.46 7.78 3dhuA1 SER 112 HA -0.01 0.14 0.46 -0.75 4.49 4.33 3dhuA1 SER 112 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.94 3dhuA1 SER 112 HB3 -0.00 0.09 0.21 -0.04 3.93 4.19 3dhuA1 VAL 113 H 0.02 0.62 0.37 -0.55 8.24 8.70 3dhuA1 VAL 113 HA 0.00 0.12 0.48 -0.75 4.13 3.99 3dhuA1 VAL 113 HB 0.11 -0.13 0.24 -0.04 2.12 2.29 3dhuA1 VAL 113 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 3dhuA1 VAL 113 HG23 0.06 0.06 0.15 -0.04 0.95 1.18 3dhuA1 LEU 114 H 0.08 0.10 -0.06 -0.55 8.37 7.95 3dhuA1 LEU 114 HA 0.06 0.06 0.43 -0.75 4.35 4.15 3dhuA1 LEU 114 HB2 0.25 -0.00 0.01 -0.04 1.64 1.85 3dhuA1 LEU 114 HB3 0.29 0.10 -0.08 -0.04 1.64 1.90 3dhuA1 LEU 114 HG 0.05 -0.09 0.03 -0.04 1.64 1.58 3dhuA1 LEU 114 HD13 0.19 0.02 -0.04 -0.04 0.93 1.06 3dhuA1 LEU 114 HD23 -0.55 0.01 -0.02 -0.04 0.89 0.30 3dhuA1 ALA 115 H 0.06 0.06 -0.47 -0.55 8.40 7.51 3dhuA1 ALA 115 HA -0.42 0.08 0.23 -0.75 4.34 3.48 3dhuA1 ALA 115 HB3 -0.42 0.02 -0.03 -0.04 1.41 0.93 3dhuA1 THR 116 H -0.07 0.32 -0.34 -0.55 8.28 7.64 3dhuA1 THR 116 HA -0.11 0.14 0.71 -0.75 4.39 4.38 3dhuA1 THR 116 HB -0.08 -0.05 0.06 -0.04 4.32 4.21 3dhuA1 THR 116 HG23 -0.06 0.10 -0.13 -0.04 1.22 1.08 3dhuA1 GLU 117 H -0.13 0.43 0.01 -0.55 8.60 8.36 3dhuA1 GLU 117 HA -0.28 0.15 0.67 -0.75 4.29 4.08 3dhuA1 GLU 117 HB2 -0.28 -0.04 0.02 -0.04 2.09 1.74 3dhuA1 GLU 117 HB3 -0.41 -0.05 0.07 -0.04 1.99 1.56 3dhuA1 GLU 117 HG2 -0.13 0.00 -0.12 -0.04 2.34 2.05 3dhuA1 GLU 117 HG3 -0.08 0.22 0.12 -0.04 2.34 2.55 3dhuA1 HIS 118 H -0.16 0.63 -0.02 -0.55 8.41 8.31 3dhuA1 HIS 118 HA -0.51 0.15 0.80 -0.75 4.63 4.32 3dhuA1 HIS 118 HB2 -0.64 0.01 0.18 -0.04 3.26 2.76 3dhuA1 HIS 118 HB3 -1.87 -0.14 0.18 -0.04 3.20 1.33 3dhuA1 HIS 118 HD2 -0.94 -0.02 0.02 -0.04 6.97 5.98 3dhuA1 HIS 118 HE1 -0.15 -0.02 -0.08 -0.04 7.75 7.46 3dhuA1 PRO 119 HA 0.03 0.06 0.35 -0.51 4.44 4.37 3dhuA1 PRO 119 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 3dhuA1 PRO 119 HB3 -0.07 0.22 0.12 -0.04 2.02 2.25 3dhuA1 PRO 119 HG2 -0.09 -0.05 -0.03 -0.04 2.03 1.82 3dhuA1 PRO 119 HG3 -0.10 0.09 -0.02 -0.04 2.03 1.96 3dhuA1 PRO 119 HD2 -0.22 0.14 -0.29 -0.04 3.68 3.28 3dhuA1 PRO 119 HD3 -0.16 0.22 -0.54 -0.04 3.65 3.12 3dhuA1 GLU 120 H -0.12 0.06 -0.49 -0.55 8.60 7.50 3dhuA1 GLU 120 HA 0.10 0.16 0.45 -0.75 4.29 4.24 3dhuA1 GLU 120 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 3dhuA1 GLU 120 HB3 -0.06 0.02 0.04 -0.04 1.99 1.94 3dhuA1 GLU 120 HG2 -0.33 0.01 -0.15 -0.04 2.34 1.83 3dhuA1 GLU 120 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.18 3dhuA1 TRP 121 H -0.06 0.44 -0.20 -0.55 7.97 7.61 3dhuA1 TRP 121 HA -0.63 0.06 0.61 -0.75 4.62 3.91 3dhuA1 TRP 121 HB2 -0.22 0.17 0.10 -0.04 3.23 3.24 3dhuA1 TRP 121 HB3 -0.41 -0.09 0.19 -0.04 3.23 2.88 3dhuA1 TRP 121 HD1 -0.40 0.07 -0.19 -0.04 7.22 6.66 3dhuA1 TRP 121 HE1 -0.07 -0.01 -0.06 -0.04 10.20 10.01 3dhuA1 TRP 121 HE3 -0.38 0.01 0.03 -0.04 7.59 7.21 3dhuA1 TRP 121 HZ2 -0.18 0.00 -0.13 -0.04 7.44 7.09 3dhuA1 TRP 121 HZ3 -0.80 -0.04 -0.00 -0.04 7.13 6.25 3dhuA1 TRP 121 HH2 -0.44 0.01 -0.07 -0.04 7.19 6.66 3dhuA1 PHE 122 H 0.25 0.37 -0.61 -0.55 8.34 7.81 3dhuA1 PHE 122 HA -0.12 0.02 1.04 -0.75 4.62 4.80 3dhuA1 PHE 122 HB2 -0.23 0.19 0.05 -0.04 3.15 3.13 3dhuA1 PHE 122 HB3 -0.21 0.10 0.07 -0.04 3.06 2.98 3dhuA1 PHE 122 HD2 0.00 0.09 -0.21 -0.04 7.28 7.12 3dhuA1 PHE 122 HE2 0.04 0.01 -0.42 -0.04 7.38 6.96 3dhuA1 PHE 122 HZ 0.03 -0.17 -0.20 -0.04 7.32 6.94 3dhuA1 TYR 123 H 0.06 0.37 0.18 -0.55 8.29 8.35 3dhuA1 TYR 123 HA 0.09 0.06 0.64 -0.75 4.56 4.59 3dhuA1 TYR 123 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 3dhuA1 TYR 123 HB3 0.07 -0.01 -0.07 -0.04 2.98 2.93 3dhuA1 TYR 123 HD2 0.09 0.02 -0.09 -0.04 7.15 7.13 3dhuA1 TYR 123 HE2 0.09 0.07 0.04 -0.04 6.85 7.02 3dhuA1 HIS 124 H 0.29 0.23 0.17 -0.55 8.41 8.55 3dhuA1 HIS 124 HA 0.13 0.38 0.79 -0.75 4.63 5.18 3dhuA1 HIS 124 HB2 0.11 -0.06 0.06 -0.04 3.26 3.33 3dhuA1 HIS 124 HB3 0.08 -0.06 -0.13 -0.04 3.20 3.05 3dhuA1 HIS 124 HD2 0.11 -0.02 -0.05 -0.04 6.97 6.97 3dhuA1 HIS 124 HE1 -0.02 -0.08 -0.05 -0.04 7.75 7.55 3dhuA1 ASP 125 H 0.15 0.44 0.03 -0.55 8.40 8.47 3dhuA1 ASP 125 HA 0.11 0.19 0.65 -0.75 4.63 4.83 3dhuA1 ASP 125 HB2 0.07 -0.11 0.20 -0.04 2.71 2.82 3dhuA1 ASP 125 HB3 0.08 0.06 0.02 -0.04 2.70 2.82 3dhuA1 ALA 126 H 0.06 0.13 0.14 -0.55 8.40 8.18 3dhuA1 ALA 126 HA 0.05 0.15 0.31 -0.75 4.34 4.10 3dhuA1 ALA 126 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 3dhuA1 ASP 127 H 0.04 0.04 -0.03 -0.55 8.40 7.91 3dhuA1 ASP 127 HA 0.02 0.16 0.50 -0.75 4.63 4.56 3dhuA1 GLY 128 H 0.07 0.34 -0.82 -0.55 8.43 7.47 3dhuA1 GLY 128 HA2 0.06 0.11 0.18 -0.51 4.01 3.85 3dhuA1 GLY 128 HA3 -0.01 0.09 0.55 -0.51 4.01 4.14 3dhuA1 GLN 129 H 0.08 -0.16 -0.39 -0.55 8.47 7.45 3dhuA1 GLN 129 HA 0.09 0.14 0.63 -0.75 4.36 4.46 3dhuA1 GLN 129 HB2 0.06 -0.12 0.00 -0.04 2.15 2.05 3dhuA1 GLN 129 HB3 0.05 0.13 0.08 -0.04 2.02 2.24 3dhuA1 GLN 129 HG2 0.04 -0.11 -0.12 -0.04 2.40 2.17 3dhuA1 GLN 129 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 3dhuA1 GLN 129 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 3dhuA1 GLN 129 HE22 0.02 0.06 -0.14 -0.04 7.69 7.59 3dhuA1 LEU 130 H 0.05 0.08 0.14 -0.55 8.37 8.10 3dhuA1 LEU 130 HA -0.06 0.36 0.67 -0.75 4.35 4.57 3dhuA1 LEU 130 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 3dhuA1 LEU 130 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 3dhuA1 LEU 130 HG -0.06 -0.03 0.10 -0.04 1.64 1.61 3dhuA1 LEU 130 HD13 -0.29 -0.01 0.03 -0.04 0.93 0.63 3dhuA1 LEU 130 HD23 -0.36 0.03 0.01 -0.04 0.89 0.53 3dhuA1 THR 131 H 0.10 0.28 0.21 -0.55 8.28 8.32 3dhuA1 THR 131 HA 0.06 0.17 0.72 -0.75 4.39 4.59 3dhuA1 THR 131 HB 0.07 0.05 -0.35 -0.04 4.32 4.05 3dhuA1 THR 131 HG23 0.10 0.03 -0.31 -0.04 1.22 1.00 3dhuA1 ASN 132 H 0.05 0.26 0.09 -0.55 8.53 8.38 3dhuA1 ASN 132 HA 0.09 0.02 0.83 -0.75 4.76 4.95 3dhuA1 ASN 132 HB2 0.14 -0.11 0.01 -0.04 2.88 2.87 3dhuA1 ASN 132 HB3 0.14 0.32 0.07 -0.04 2.79 3.28 3dhuA1 ASN 132 HD21 0.05 -0.03 -0.14 -0.04 7.03 6.86 3dhuA1 ASN 132 HD22 0.05 0.41 -0.12 -0.04 7.74 8.03 3dhuA1 LYS 133 H -0.10 0.16 0.06 -0.55 8.42 7.98 3dhuA1 LYS 133 HA -0.18 0.10 0.40 -0.75 4.32 3.89 3dhuA1 VAL 134 H -0.22 0.07 -0.26 -0.55 8.24 7.29 3dhuA1 VAL 134 HA -0.30 0.15 0.80 -0.75 4.13 4.03 3dhuA1 VAL 134 HB -1.45 -0.01 0.03 -0.04 2.12 0.65 3dhuA1 VAL 134 HG13 -1.11 -0.04 -0.10 -0.04 0.97 -0.32 3dhuA1 VAL 134 HG23 -0.92 0.01 -0.09 -0.04 0.95 -0.08 3dhuA1 GLY 135 H -0.15 0.17 0.09 -0.55 8.43 8.00 3dhuA1 GLY 135 HA2 -0.04 0.15 0.28 -0.51 4.01 3.90 3dhuA1 GLY 135 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 3dhuA1 ASP 136 H -0.11 0.05 -0.10 -0.55 8.40 7.69 3dhuA1 ASP 136 HA 0.06 0.09 0.32 -0.75 4.63 4.34 3dhuA1 ASP 136 HB2 -0.03 -0.05 0.04 -0.04 2.71 2.62 3dhuA1 ASP 136 HB3 0.28 0.02 -0.10 -0.04 2.70 2.86 3dhuA1 TRP 137 H 0.05 0.20 -0.62 -0.55 7.97 7.04 3dhuA1 TRP 137 HA -0.01 0.03 0.42 -0.75 4.62 4.31 3dhuA1 TRP 137 HB2 -0.02 0.12 0.06 -0.04 3.23 3.35 3dhuA1 TRP 137 HB3 -0.11 -0.02 0.06 -0.04 3.23 3.12 3dhuA1 TRP 137 HD1 0.01 -0.03 -0.41 -0.04 7.22 6.76 3dhuA1 TRP 137 HE1 -0.04 0.01 -0.09 -0.04 10.20 10.03 3dhuA1 TRP 137 HE3 0.06 0.03 -0.08 -0.04 7.59 7.56 3dhuA1 TRP 137 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.25 3dhuA1 TRP 137 HZ3 0.27 0.04 -0.06 -0.04 7.13 7.33 3dhuA1 TRP 137 HH2 0.22 -0.00 -0.04 -0.04 7.19 7.33 3dhuA1 SER 138 H 0.12 0.45 -0.23 -0.55 8.46 8.25 3dhuA1 SER 138 HA 0.07 0.10 0.33 -0.75 4.49 4.23 3dhuA1 SER 138 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3dhuA1 SER 138 HB3 0.03 0.04 0.08 -0.04 3.93 4.05 3dhuA1 ASP 139 H 0.05 -0.04 -0.43 -0.55 8.40 7.43 3dhuA1 ASP 139 HA 0.01 0.27 0.55 -0.75 4.63 4.71 3dhuA1 ASP 139 HB2 0.02 -0.08 0.06 -0.04 2.71 2.68 3dhuA1 ASP 139 HB3 -0.00 0.13 0.07 -0.04 2.70 2.86 3dhuA1 VAL 140 H 0.05 0.52 -0.28 -0.55 8.24 7.97 3dhuA1 VAL 140 HA 0.04 0.18 0.90 -0.75 4.13 4.50 3dhuA1 VAL 140 HB -0.07 0.02 -0.20 -0.04 2.12 1.83 3dhuA1 VAL 140 HG13 -0.16 -0.03 -0.44 -0.04 0.97 0.30 3dhuA1 VAL 140 HG23 -0.54 -0.01 -0.25 -0.04 0.95 0.11 3dhuA1 LYS 141 H 0.20 0.74 0.28 -0.55 8.42 9.08 3dhuA1 LYS 141 HA 0.17 0.22 0.80 -0.75 4.32 4.77 3dhuA1 LYS 141 HB2 0.14 -0.02 -0.05 -0.04 1.87 1.90 3dhuA1 LYS 141 HB3 0.15 -0.03 0.04 -0.04 1.79 1.91 3dhuA1 LYS 141 HG2 0.05 -0.06 -0.55 -0.04 1.46 0.86 3dhuA1 LYS 141 HG3 -0.02 -0.03 -0.17 -0.04 1.46 1.20 3dhuA1 LYS 141 HD2 0.05 -0.09 -0.62 -0.04 1.69 0.99 3dhuA1 LYS 141 HD3 0.08 0.12 -0.32 -0.04 1.68 1.53 3dhuA1 LYS 141 HE2 0.04 0.06 -0.30 -0.04 2.99 2.75 3dhuA1 LYS 141 HE3 0.02 -0.07 -0.17 -0.04 2.99 2.72 3dhuA1 ASP 142 H 0.26 0.68 0.41 -0.55 8.40 9.20 3dhuA1 ASP 142 HA 0.33 0.15 0.56 -0.75 4.63 4.91 3dhuA1 ASP 142 HB2 0.33 -0.03 0.19 -0.04 2.71 3.16 3dhuA1 ASP 142 HB3 0.40 0.14 0.10 -0.04 2.70 3.29 3dhuA1 LEU 143 H 0.11 0.54 0.38 -0.55 8.37 8.87 3dhuA1 LEU 143 HA -0.58 0.14 0.83 -0.75 4.35 3.98 3dhuA1 LEU 143 HB2 -0.13 0.08 0.02 -0.04 1.64 1.57 3dhuA1 LEU 143 HB3 -0.66 -0.01 -0.02 -0.04 1.64 0.91 3dhuA1 LEU 143 HG -0.22 -0.05 -0.10 -0.04 1.64 1.23 3dhuA1 LEU 143 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.65 3dhuA1 LEU 143 HD23 -1.03 -0.01 -0.12 -0.04 0.89 -0.31 3dhuA1 ASP 144 H -0.44 0.98 0.39 -0.55 8.40 8.78 3dhuA1 ASP 144 HA -0.54 0.11 0.97 -0.75 4.63 4.42 3dhuA1 ASP 144 HB2 -1.11 0.02 -0.18 -0.04 2.71 1.39 3dhuA1 ASP 144 HB3 -0.10 0.13 -0.01 -0.04 2.70 2.68 3dhuA1 TYR 145 H 0.15 0.28 0.14 -0.55 8.29 8.31 3dhuA1 TYR 145 HA -0.03 0.13 0.41 -0.75 4.56 4.31 3dhuA1 TYR 145 HB2 -0.08 0.03 0.13 -0.04 3.06 3.10 3dhuA1 TYR 145 HB3 -0.05 -0.04 0.10 -0.04 2.98 2.94 3dhuA1 TYR 145 HD2 -0.66 0.03 -0.00 -0.04 7.15 6.47 3dhuA1 TYR 145 HE2 -1.15 0.08 -0.02 -0.04 6.85 5.72 3dhuA1 GLY 146 H 0.05 0.04 -0.31 -0.55 8.43 7.66 3dhuA1 GLY 146 HA2 0.05 0.06 0.54 -0.51 4.01 4.14 3dhuA1 GLY 146 HA3 -0.07 0.05 0.20 -0.51 4.01 3.68 3dhuA1 HIS 147 H -0.02 0.54 -0.23 -0.55 8.41 8.16 3dhuA1 HIS 147 HA -0.09 0.10 0.75 -0.75 4.63 4.64 3dhuA1 HIS 147 HB2 -0.30 0.10 0.28 -0.04 3.26 3.30 3dhuA1 HIS 147 HB3 -0.13 -0.15 0.05 -0.04 3.20 2.93 3dhuA1 HIS 147 HD2 0.13 -0.07 -0.03 -0.04 6.97 6.95 3dhuA1 HIS 147 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 3dhuA1 HIS 148 H -0.14 0.29 0.13 -0.55 8.41 8.14 3dhuA1 HIS 148 HA -1.20 0.08 0.24 -0.75 4.63 2.99 3dhuA1 HIS 148 HB2 -0.60 0.11 0.11 -0.04 3.26 2.84 3dhuA1 HIS 148 HB3 -0.41 0.00 0.08 -0.04 3.20 2.83 3dhuA1 HIS 148 HD2 -1.83 0.02 0.01 -0.04 6.97 5.13 3dhuA1 HIS 148 HE1 -0.22 0.02 -0.01 -0.04 7.75 7.50 3dhuA1 GLU 149 H -0.21 0.08 -0.37 -0.55 8.60 7.56 3dhuA1 GLU 149 HA -0.17 0.11 0.57 -0.75 4.29 4.05 3dhuA1 LEU 150 H -1.21 0.32 -0.07 -0.55 8.37 6.87 3dhuA1 LEU 150 HA -2.19 0.00 0.48 -0.75 4.35 1.89 3dhuA1 LEU 150 HB2 -1.30 0.00 0.17 -0.04 1.64 0.47 3dhuA1 LEU 150 HB3 -0.67 0.29 0.18 -0.04 1.64 1.39 3dhuA1 LEU 150 HG -0.88 -0.03 -0.28 -0.04 1.64 0.40 3dhuA1 LEU 150 HD13 -0.46 -0.03 -0.00 -0.04 0.93 0.40 3dhuA1 LEU 150 HD23 -1.05 0.04 -0.16 -0.04 0.89 -0.32 3dhuA1 TRP 151 H 0.02 0.24 -0.35 -0.55 7.97 7.33 3dhuA1 TRP 151 HA -0.04 -0.00 0.29 -0.75 4.62 4.11 3dhuA1 TRP 151 HB2 -0.43 0.24 0.13 -0.04 3.23 3.14 3dhuA1 TRP 151 HB3 -0.08 -0.02 -0.02 -0.04 3.23 3.07 3dhuA1 TRP 151 HD1 -0.36 -0.06 -0.02 -0.04 7.22 6.73 3dhuA1 TRP 151 HE1 -0.00 0.39 0.02 -0.04 10.20 10.57 3dhuA1 TRP 151 HE3 -0.18 0.01 -0.01 -0.04 7.59 7.37 3dhuA1 TRP 151 HZ2 0.10 0.00 -0.07 -0.04 7.44 7.43 3dhuA1 TRP 151 HZ3 0.05 0.05 -0.06 -0.04 7.13 7.12 3dhuA1 TRP 151 HH2 0.09 -0.05 -0.19 -0.04 7.19 7.00 3dhuA1 GLN 152 H -0.06 0.33 -0.23 -0.55 8.47 7.97 3dhuA1 GLN 152 HA 0.09 0.04 0.18 -0.75 4.36 3.92 3dhuA1 GLN 152 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 3dhuA1 GLN 152 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 3dhuA1 GLN 152 HG2 0.05 0.02 0.00 -0.04 2.40 2.43 3dhuA1 GLN 152 HG3 0.06 -0.02 -0.02 -0.04 2.39 2.36 3dhuA1 GLN 152 HE21 0.06 0.06 -0.04 -0.04 6.97 7.00 3dhuA1 GLN 152 HE22 0.05 -0.04 0.02 -0.04 7.69 7.69 3dhuA1 TYR 153 H 0.02 0.33 -0.16 -0.55 8.29 7.93 3dhuA1 TYR 153 HA 0.06 0.05 0.58 -0.75 4.56 4.49 3dhuA1 TYR 153 HB2 0.09 0.02 0.11 -0.04 3.06 3.23 3dhuA1 TYR 153 HB3 -0.13 0.15 0.17 -0.04 2.98 3.12 3dhuA1 TYR 153 HD2 0.11 0.05 -0.17 -0.04 7.15 7.10 3dhuA1 TYR 153 HE2 0.26 -0.02 -0.05 -0.04 6.85 6.99 3dhuA1 GLN 154 H 0.03 0.59 -0.00 -0.55 8.47 8.53 3dhuA1 GLN 154 HA -0.16 -0.04 0.46 -0.75 4.36 3.87 3dhuA1 GLN 154 HB2 0.10 0.17 0.13 -0.04 2.15 2.52 3dhuA1 GLN 154 HB3 -0.29 -0.06 0.01 -0.04 2.02 1.64 3dhuA1 GLN 154 HG2 -0.36 0.22 -0.05 -0.04 2.40 2.17 3dhuA1 GLN 154 HG3 -0.69 -0.02 -0.07 -0.04 2.39 1.57 3dhuA1 GLN 154 HE21 -0.52 -0.03 -0.04 -0.04 6.97 6.34 3dhuA1 GLN 154 HE22 -0.67 0.08 -0.03 -0.04 7.69 7.02 3dhuA1 ILE 155 H 0.11 0.48 -0.27 -0.55 8.25 8.02 3dhuA1 ILE 155 HA 0.16 0.03 0.28 -0.75 4.18 3.90 3dhuA1 ILE 155 HB 0.08 0.05 0.03 -0.04 1.89 2.01 3dhuA1 ILE 155 HG12 -0.11 -0.06 -0.02 -0.04 1.49 1.25 3dhuA1 ILE 155 HG13 0.15 0.14 0.01 -0.04 1.21 1.48 3dhuA1 ILE 155 HG23 0.07 0.01 -0.06 -0.04 0.93 0.91 3dhuA1 ILE 155 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.59 3dhuA1 ASP 156 H 0.03 0.55 -0.07 -0.55 8.40 8.36 3dhuA1 ASP 156 HA 0.05 0.03 0.56 -0.75 4.63 4.52 3dhuA1 ASP 156 HB2 -0.09 0.08 0.25 -0.04 2.71 2.90 3dhuA1 ASP 156 HB3 -0.05 -0.06 0.01 -0.04 2.70 2.56 3dhuA1 THR 157 H -0.05 0.56 -0.25 -0.55 8.28 7.99 3dhuA1 THR 157 HA 0.04 -0.00 0.48 -0.75 4.39 4.15 3dhuA1 THR 157 HB 0.20 0.23 0.14 -0.04 4.32 4.84 3dhuA1 THR 157 HG23 0.49 -0.04 -0.11 -0.04 1.22 1.51 3dhuA1 LEU 158 H 0.16 0.32 -0.24 -0.55 8.37 8.06 3dhuA1 LEU 158 HA 0.13 -0.02 0.34 -0.75 4.35 4.04 3dhuA1 LEU 158 HB2 0.13 0.17 0.20 -0.04 1.64 2.10 3dhuA1 LEU 158 HB3 0.07 0.03 -0.05 -0.04 1.64 1.65 3dhuA1 LEU 158 HG -0.80 -0.01 -0.04 -0.04 1.64 0.74 3dhuA1 LEU 158 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.79 3dhuA1 LEU 158 HD23 0.28 -0.00 -0.08 -0.04 0.89 1.05 3dhuA1 LEU 159 H 0.15 0.46 -0.08 -0.55 8.37 8.36 3dhuA1 LEU 159 HA 0.24 0.07 0.34 -0.75 4.35 4.25 3dhuA1 LEU 159 HB2 0.13 0.03 0.16 -0.04 1.64 1.92 3dhuA1 LEU 159 HB3 0.20 -0.01 0.03 -0.04 1.64 1.82 3dhuA1 LEU 159 HG 0.17 0.03 0.00 -0.04 1.64 1.80 3dhuA1 LEU 159 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 3dhuA1 LEU 159 HD23 0.27 0.03 -0.01 -0.04 0.89 1.14 3dhuA1 TYR 160 H 0.17 0.44 -0.33 -0.55 8.29 8.02 3dhuA1 TYR 160 HA -0.05 0.01 0.46 -0.75 4.56 4.22 3dhuA1 TYR 160 HB2 -0.13 -0.03 0.11 -0.04 3.06 2.97 3dhuA1 TYR 160 HB3 -0.24 0.22 0.22 -0.04 2.98 3.14 3dhuA1 TYR 160 HD2 -0.73 0.03 0.03 -0.04 7.15 6.44 3dhuA1 TYR 160 HE2 -0.84 0.01 -0.01 -0.04 6.85 5.98 3dhuA1 TRP 161 H 0.18 0.52 0.03 -0.55 7.97 8.16 3dhuA1 TRP 161 HA 0.04 0.01 0.47 -0.75 4.62 4.39 3dhuA1 TRP 161 HB2 0.23 0.07 0.09 -0.04 3.23 3.58 3dhuA1 TRP 161 HB3 0.19 -0.09 0.04 -0.04 3.23 3.32 3dhuA1 TRP 161 HD1 0.16 0.01 -0.10 -0.04 7.22 7.24 3dhuA1 TRP 161 HE1 0.22 0.37 0.17 -0.04 10.20 10.92 3dhuA1 TRP 161 HE3 -0.06 -0.03 0.02 -0.04 7.59 7.48 3dhuA1 TRP 161 HZ2 0.12 0.05 -0.28 -0.04 7.44 7.28 3dhuA1 TRP 161 HZ3 -0.78 -0.08 -0.05 -0.04 7.13 6.17 3dhuA1 TRP 161 HH2 -0.15 -0.07 -0.24 -0.04 7.19 6.69 3dhuA1 SER 162 H 0.15 0.66 -0.27 -0.55 8.46 8.46 3dhuA1 SER 162 HA -0.15 0.01 0.39 -0.75 4.49 3.98 3dhuA1 SER 162 HB2 -0.18 0.10 0.13 -0.04 3.95 3.96 3dhuA1 SER 162 HB3 -1.29 0.01 0.07 -0.04 3.93 2.67 3dhuA1 GLN 163 H -0.23 0.34 -0.63 -0.55 8.47 7.40 3dhuA1 GLN 163 HA -0.22 0.06 0.50 -0.75 4.36 3.94 3dhuA1 GLN 163 HB2 -0.85 0.12 0.12 -0.04 2.15 1.50 3dhuA1 GLN 163 HB3 -0.75 -0.11 -0.00 -0.04 2.02 1.12 3dhuA1 GLN 163 HG2 -0.11 -0.06 0.07 -0.04 2.40 2.26 3dhuA1 GLN 163 HG3 -0.11 0.14 0.13 -0.04 2.39 2.50 3dhuA1 GLN 163 HE21 0.03 -0.16 0.04 -0.04 6.97 6.84 3dhuA1 GLN 163 HE22 -0.38 0.53 0.23 -0.04 7.69 8.02 3dhuA1 PHE 164 H 0.03 0.53 -0.13 -0.55 8.34 8.22 3dhuA1 PHE 164 HA 0.02 0.11 0.70 -0.75 4.62 4.69 3dhuA1 PHE 164 HB2 0.35 0.12 0.11 -0.04 3.15 3.69 3dhuA1 PHE 164 HB3 0.06 -0.13 -0.03 -0.04 3.06 2.93 3dhuA1 PHE 164 HD2 0.00 0.04 0.05 -0.04 7.28 7.33 3dhuA1 PHE 164 HE2 -0.44 -0.02 -0.03 -0.04 7.38 6.84 3dhuA1 PHE 164 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 3dhuA1 VAL 165 H 0.11 0.33 0.16 -0.55 8.24 8.28 3dhuA1 VAL 165 HA 0.07 0.19 1.03 -0.75 4.13 4.67 3dhuA1 VAL 165 HB -0.11 0.04 0.07 -0.04 2.12 2.08 3dhuA1 VAL 165 HG13 0.24 -0.02 -0.18 -0.04 0.97 0.97 3dhuA1 VAL 165 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.54 3dhuA1 ASP 166 H -0.16 0.65 0.39 -0.55 8.40 8.73 3dhuA1 ASP 166 HA -0.16 0.24 0.71 -0.75 4.63 4.67 3dhuA1 ASP 166 HB2 -0.08 -0.01 0.04 -0.04 2.71 2.61 3dhuA1 ASP 166 HB3 -0.09 0.05 0.10 -0.04 2.70 2.72 3dhuA1 GLY 167 H -0.54 0.14 0.23 -0.55 8.43 7.72 3dhuA1 GLY 167 HA2 -0.72 0.11 0.47 -0.51 4.01 3.36 3dhuA1 GLY 167 HA3 -0.42 0.05 0.51 -0.51 4.01 3.64 3dhuA1 TYR 168 H -0.57 0.77 0.39 -0.55 8.29 8.33 3dhuA1 TYR 168 HA -0.26 0.22 1.07 -0.75 4.56 4.83 3dhuA1 TYR 168 HB2 -0.74 0.01 0.06 -0.04 3.06 2.34 3dhuA1 TYR 168 HB3 -0.27 -0.04 -0.04 -0.04 2.98 2.58 3dhuA1 TYR 168 HD2 -0.80 0.05 -0.11 -0.04 7.15 6.24 3dhuA1 TYR 168 HE2 -0.14 0.02 -0.12 -0.04 6.85 6.57 3dhuA1 ARG 169 H -0.18 0.70 0.26 -0.55 8.46 8.69 3dhuA1 ARG 169 HA -0.29 0.27 0.90 -0.75 4.34 4.46 3dhuA1 ARG 169 HB2 -1.14 0.03 -0.08 -0.04 1.90 0.67 3dhuA1 ARG 169 HB3 -0.63 -0.08 0.00 -0.04 1.80 1.05 3dhuA1 ARG 169 HG2 -0.44 0.02 -0.26 -0.04 1.67 0.95 3dhuA1 ARG 169 HG3 -0.87 0.04 -0.17 -0.04 1.67 0.62 3dhuA1 ARG 169 HD2 -0.41 -0.03 -0.21 -0.04 3.22 2.54 3dhuA1 ARG 169 HD3 -2.41 0.01 -0.17 -0.04 3.22 0.61 3dhuA1 CYS 170 H -0.21 0.69 0.26 -0.55 8.50 8.69 3dhuA1 CYS 170 HA -0.03 0.16 0.91 -0.75 4.58 4.87 3dhuA1 CYS 170 HB2 -0.44 -0.02 0.22 -0.04 2.97 2.68 3dhuA1 CYS 170 HB3 -0.20 0.02 0.02 -0.04 2.97 2.78 3dhuA1 ASP 171 H 0.02 0.77 0.42 -0.55 8.40 9.05 3dhuA1 ASP 171 HA -0.09 -0.05 0.46 -0.75 4.63 4.19 3dhuA1 ASP 171 HB2 0.16 0.04 0.08 -0.04 2.71 2.95 3dhuA1 ASP 171 HB3 0.07 -0.05 0.24 -0.04 2.70 2.91 3dhuA1 VAL 172 H -0.10 0.09 0.21 -0.55 8.24 7.90 3dhuA1 VAL 172 HA 0.03 0.17 0.38 -0.75 4.13 3.95 3dhuA1 VAL 172 HB 0.33 -0.01 0.15 -0.04 2.12 2.55 3dhuA1 VAL 172 HG13 0.23 -0.00 0.03 -0.04 0.97 1.18 3dhuA1 VAL 172 HG23 0.17 -0.01 -0.16 -0.04 0.95 0.91 3dhuA1 ALA 173 H -0.15 0.20 -0.18 -0.55 8.40 7.73 3dhuA1 ALA 173 HA 0.34 0.07 0.21 -0.75 4.34 4.20 3dhuA1 ALA 173 HB3 -0.66 0.01 -0.01 -0.04 1.41 0.72 3dhuA1 PRO 174 HA 0.07 0.09 0.41 -0.51 4.44 4.50 3dhuA1 PRO 174 HB2 0.00 0.04 -0.11 -0.04 2.28 2.18 3dhuA1 PRO 174 HB3 0.00 0.27 0.12 -0.04 2.02 2.38 3dhuA1 PRO 174 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.93 3dhuA1 PRO 174 HG3 -0.07 -0.00 0.01 -0.04 2.03 1.93 3dhuA1 PRO 174 HD2 0.04 0.02 -0.33 -0.04 3.68 3.37 3dhuA1 PRO 174 HD3 -0.13 0.15 -0.05 -0.04 3.65 3.58 3dhuA1 LEU 175 H 0.13 0.46 -0.45 -0.55 8.37 7.96 3dhuA1 LEU 175 HA 0.03 0.30 0.51 -0.75 4.35 4.44 3dhuA1 LEU 175 HB2 0.17 0.18 0.09 -0.04 1.64 2.04 3dhuA1 LEU 175 HB3 0.12 -0.04 0.08 -0.04 1.64 1.76 3dhuA1 LEU 175 HG -0.05 0.10 0.02 -0.04 1.64 1.67 3dhuA1 LEU 175 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.69 3dhuA1 LEU 175 HD23 0.35 -0.03 -0.00 -0.04 0.89 1.17 3dhuA1 VAL 176 H 0.21 0.39 -0.24 -0.55 8.24 8.05 3dhuA1 VAL 176 HA -0.28 0.15 0.77 -0.75 4.13 4.02 3dhuA1 VAL 176 HB 0.17 0.08 0.06 -0.04 2.12 2.39 3dhuA1 VAL 176 HG13 -1.61 -0.01 -0.13 -0.04 0.97 -0.81 3dhuA1 VAL 176 HG23 -0.20 -0.02 -0.24 -0.04 0.95 0.45 3dhuA1 PRO 177 HA 0.02 0.04 0.30 -0.51 4.44 4.30 3dhuA1 PRO 177 HB2 -0.08 -0.14 0.04 -0.04 2.28 2.06 3dhuA1 PRO 177 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 3dhuA1 PRO 177 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 3dhuA1 PRO 177 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 3dhuA1 PRO 177 HD2 -0.67 0.08 0.18 -0.04 3.68 3.23 3dhuA1 PRO 177 HD3 -0.14 0.29 0.27 -0.04 3.65 4.03 3dhuA1 LEU 178 H 0.08 0.15 0.14 -0.55 8.37 8.20 3dhuA1 LEU 178 HA 0.29 0.14 0.36 -0.75 4.35 4.40 3dhuA1 LEU 178 HB2 0.12 0.01 0.07 -0.04 1.64 1.80 3dhuA1 LEU 178 HB3 0.08 -0.03 0.09 -0.04 1.64 1.74 3dhuA1 LEU 178 HG 0.06 -0.01 -0.22 -0.04 1.64 1.43 3dhuA1 LEU 178 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 3dhuA1 LEU 178 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 3dhuA1 ASP 179 H 0.05 0.07 -0.19 -0.55 8.40 7.79 3dhuA1 ASP 179 HA 0.02 0.11 0.33 -0.75 4.63 4.34 3dhuA1 ASP 179 HB2 0.31 0.06 0.04 -0.04 2.71 3.07 3dhuA1 ASP 179 HB3 0.15 0.02 0.05 -0.04 2.70 2.89 3dhuA1 PHE 180 H -0.34 0.14 -0.36 -0.55 8.34 7.22 3dhuA1 PHE 180 HA -1.92 0.06 0.50 -0.75 4.62 2.51 3dhuA1 PHE 180 HB2 -1.67 -0.02 0.05 -0.04 3.15 1.48 3dhuA1 PHE 180 HB3 -1.12 0.17 0.05 -0.04 3.06 2.12 3dhuA1 PHE 180 HD2 -1.85 0.02 -0.09 -0.04 7.28 5.32 3dhuA1 PHE 180 HE2 -0.60 0.04 -0.05 -0.04 7.38 6.73 3dhuA1 PHE 180 HZ -0.11 0.00 -0.13 -0.04 7.32 7.04 3dhuA1 TRP 181 H -0.36 0.40 -0.13 -0.55 7.97 7.33 3dhuA1 TRP 181 HA -0.61 -0.02 0.33 -0.75 4.62 3.56 3dhuA1 TRP 181 HB2 -0.16 0.09 0.07 -0.04 3.23 3.20 3dhuA1 TRP 181 HB3 -0.39 0.03 -0.05 -0.04 3.23 2.77 3dhuA1 TRP 181 HD1 0.05 -0.05 -0.19 -0.04 7.22 6.99 3dhuA1 TRP 181 HE1 0.02 0.43 0.08 -0.04 10.20 10.69 3dhuA1 TRP 181 HE3 -0.14 0.01 -0.04 -0.04 7.59 7.38 3dhuA1 TRP 181 HZ2 0.06 -0.00 -0.05 -0.04 7.44 7.41 3dhuA1 TRP 181 HZ3 0.33 0.00 -0.09 -0.04 7.13 7.33 3dhuA1 TRP 181 HH2 0.14 -0.08 -0.09 -0.04 7.19 7.12 3dhuA1 LEU 182 H -0.15 0.48 -0.26 -0.55 8.37 7.89 3dhuA1 LEU 182 HA -0.23 0.12 0.40 -0.75 4.35 3.89 3dhuA1 LEU 182 HB2 -0.06 0.02 0.09 -0.04 1.64 1.64 3dhuA1 LEU 182 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.51 3dhuA1 LEU 182 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 3dhuA1 LEU 182 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 3dhuA1 LEU 182 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 3dhuA1 GLU 183 H -0.30 0.40 -0.20 -0.55 8.60 7.95 3dhuA1 GLU 183 HA -0.07 0.05 0.44 -0.75 4.29 3.96 3dhuA1 GLU 183 HB2 0.13 0.05 0.12 -0.04 2.09 2.34 3dhuA1 GLU 183 HB3 -0.26 0.08 0.17 -0.04 1.99 1.95 3dhuA1 GLU 183 HG2 0.41 -0.03 -0.01 -0.04 2.34 2.67 3dhuA1 GLU 183 HG3 0.08 -0.02 -0.14 -0.04 2.34 2.22 3dhuA1 ALA 184 H -0.65 0.63 -0.03 -0.55 8.40 7.80 3dhuA1 ALA 184 HA -0.23 -0.04 0.39 -0.75 4.34 3.71 3dhuA1 ALA 184 HB3 -0.59 0.02 0.05 -0.04 1.41 0.84 3dhuA1 ARG 185 H -0.56 0.68 -0.13 -0.55 8.46 7.90 3dhuA1 ARG 185 HA -0.50 -0.02 0.40 -0.75 4.34 3.46 3dhuA1 ARG 185 HB2 -1.59 0.01 0.11 -0.04 1.90 0.40 3dhuA1 ARG 185 HB3 -0.62 0.08 0.14 -0.04 1.80 1.36 3dhuA1 ARG 185 HG2 -0.34 0.00 -0.26 -0.04 1.67 1.04 3dhuA1 ARG 185 HG3 -0.43 -0.09 -0.00 -0.04 1.67 1.10 3dhuA1 ARG 185 HD2 -1.29 0.10 0.06 -0.04 3.22 2.04 3dhuA1 ARG 185 HD3 -0.52 0.00 0.01 -0.04 3.22 2.68 3dhuA1 LYS 186 H -0.21 0.47 -0.21 -0.55 8.42 7.93 3dhuA1 LYS 186 HA -0.07 0.04 0.42 -0.75 4.32 3.95 3dhuA1 LYS 186 HB2 -0.08 0.15 0.18 -0.04 1.87 2.08 3dhuA1 LYS 186 HB3 -0.05 0.02 0.19 -0.04 1.79 1.90 3dhuA1 LYS 186 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.25 3dhuA1 LYS 186 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.41 3dhuA1 LYS 186 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 3dhuA1 LYS 186 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3dhuA1 LYS 186 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 3dhuA1 LYS 186 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3dhuA1 GLN 187 H -0.03 0.66 -0.09 -0.55 8.47 8.46 3dhuA1 GLN 187 HA 0.03 0.02 0.38 -0.75 4.36 4.04 3dhuA1 GLN 187 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 3dhuA1 GLN 187 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 3dhuA1 GLN 187 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.36 3dhuA1 GLN 187 HG3 0.02 0.08 0.03 -0.04 2.39 2.47 3dhuA1 GLN 187 HE21 0.08 -0.07 -0.06 -0.04 6.97 6.87 3dhuA1 GLN 187 HE22 0.07 0.01 -0.06 -0.04 7.69 7.67 3dhuA1 VAL 188 H 0.12 0.57 -0.08 -0.55 8.24 8.30 3dhuA1 VAL 188 HA 0.26 0.00 0.46 -0.75 4.13 4.09 3dhuA1 VAL 188 HB 0.59 0.08 0.09 -0.04 2.12 2.84 3dhuA1 VAL 188 HG13 0.40 0.00 -0.17 -0.04 0.97 1.17 3dhuA1 VAL 188 HG23 0.29 -0.01 -0.01 -0.04 0.95 1.18 3dhuA1 ASN 189 H 0.18 0.65 -0.04 -0.55 8.53 8.78 3dhuA1 ASN 189 HA 0.21 0.28 0.25 -0.75 4.76 4.75 3dhuA1 ASN 189 HB2 0.07 0.12 0.04 -0.04 2.88 3.07 3dhuA1 ASN 189 HB3 0.10 -0.03 0.04 -0.04 2.79 2.86 3dhuA1 ASN 189 HD21 0.34 0.23 0.00 -0.04 7.03 7.56 3dhuA1 ASN 189 HD22 0.14 0.05 0.04 -0.04 7.74 7.92 3dhuA1 ALA 190 H 0.06 0.27 -0.55 -0.55 8.40 7.64 3dhuA1 ALA 190 HA 0.01 0.04 0.58 -0.75 4.34 4.22 3dhuA1 ALA 190 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 3dhuA1 LYS 191 H 0.03 0.29 -0.18 -0.55 8.42 8.01 3dhuA1 LYS 191 HA -0.18 0.07 0.70 -0.75 4.32 4.17 3dhuA1 TYR 192 H 0.12 0.54 0.03 -0.55 8.29 8.43 3dhuA1 TYR 192 HA 0.02 0.16 0.84 -0.75 4.56 4.82 3dhuA1 TYR 192 HB2 0.08 0.04 0.16 -0.04 3.06 3.30 3dhuA1 TYR 192 HB3 0.02 -0.04 0.11 -0.04 2.98 3.03 3dhuA1 TYR 192 HD2 0.04 -0.01 0.02 -0.04 7.15 7.16 3dhuA1 TYR 192 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 3dhuA1 PRO 193 HA 0.09 0.15 0.41 -0.51 4.44 4.58 3dhuA1 PRO 193 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 3dhuA1 PRO 193 HB3 0.02 0.10 0.11 -0.04 2.02 2.22 3dhuA1 PRO 193 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 3dhuA1 PRO 193 HG3 -0.00 0.02 0.01 -0.04 2.03 2.01 3dhuA1 PRO 193 HD2 0.02 0.08 0.09 -0.04 3.68 3.82 3dhuA1 PRO 193 HD3 -0.02 0.22 -0.44 -0.04 3.65 3.37 3dhuA1 GLU 194 H 0.08 0.08 -0.30 -0.55 8.60 7.91 3dhuA1 GLU 194 HA 0.04 0.15 0.54 -0.75 4.29 4.26 3dhuA1 THR 195 H 0.12 0.32 -0.35 -0.55 8.28 7.82 3dhuA1 THR 195 HA -0.08 0.18 0.27 -0.75 4.39 4.00 3dhuA1 THR 195 HB 0.32 -0.01 0.00 -0.04 4.32 4.59 3dhuA1 THR 195 HG23 -0.42 -0.06 -0.22 -0.04 1.22 0.48 3dhuA1 LEU 196 H -0.23 0.43 0.48 -0.55 8.37 8.51 3dhuA1 LEU 196 HA 0.06 0.22 0.93 -0.75 4.35 4.80 3dhuA1 LEU 196 HB2 -0.15 -0.08 0.05 -0.04 1.64 1.41 3dhuA1 LEU 196 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.41 3dhuA1 LEU 196 HG -0.05 0.22 0.01 -0.04 1.64 1.77 3dhuA1 LEU 196 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3dhuA1 LEU 196 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3dhuA1 TRP 197 H 0.19 0.23 0.20 -0.55 7.97 8.04 3dhuA1 TRP 197 HA 0.03 0.20 1.01 -0.75 4.62 5.10 3dhuA1 TRP 197 HB2 -0.11 -0.10 0.28 -0.04 3.23 3.26 3dhuA1 TRP 197 HB3 -0.31 -0.01 0.06 -0.04 3.23 2.92 3dhuA1 TRP 197 HD1 -0.06 0.20 -0.14 -0.04 7.22 7.19 3dhuA1 TRP 197 HE1 0.01 0.07 -0.14 -0.04 10.20 10.10 3dhuA1 TRP 197 HE3 -0.33 -0.05 -0.06 -0.04 7.59 7.12 3dhuA1 TRP 197 HZ2 0.05 0.02 -0.12 -0.04 7.44 7.35 3dhuA1 TRP 197 HZ3 0.07 -0.10 -0.09 -0.04 7.13 6.97 3dhuA1 TRP 197 HH2 -0.04 -0.05 -0.18 -0.04 7.19 6.88 3dhuA1 LEU 198 H 0.06 0.77 0.39 -0.55 8.37 9.05 3dhuA1 LEU 198 HA -0.01 0.21 0.93 -0.75 4.35 4.72 3dhuA1 LEU 198 HB2 -0.15 0.08 -0.09 -0.04 1.64 1.43 3dhuA1 LEU 198 HB3 -0.25 0.02 0.13 -0.04 1.64 1.51 3dhuA1 LEU 198 HG -0.23 -0.13 -0.47 -0.04 1.64 0.78 3dhuA1 LEU 198 HD13 -0.20 0.02 -0.25 -0.04 0.93 0.46 3dhuA1 LEU 198 HD23 -0.55 -0.01 -0.17 -0.04 0.89 0.11 3dhuA1 ALA 199 H -0.36 0.68 0.25 -0.55 8.40 8.42 3dhuA1 ALA 199 HA -0.85 0.12 0.98 -0.75 4.34 3.84 3dhuA1 ALA 199 HB3 -1.48 0.02 0.03 -0.04 1.41 -0.07 3dhuA1 GLU 200 H -0.42 0.67 0.17 -0.55 8.60 8.48 3dhuA1 GLU 200 HA -0.91 0.09 0.87 -0.75 4.29 3.58 3dhuA1 GLU 200 HB2 -0.56 0.03 0.03 -0.04 2.09 1.55 3dhuA1 GLU 200 HB3 -0.33 -0.16 0.33 -0.04 1.99 1.79 3dhuA1 GLU 200 HG2 -0.42 0.20 -0.12 -0.04 2.34 1.96 3dhuA1 GLU 200 HG3 -1.19 0.01 0.01 -0.04 2.34 1.13 3dhuA1 SER 201 H -0.20 0.13 0.05 -0.55 8.46 7.89 3dhuA1 SER 201 HA -0.13 0.10 0.43 -0.75 4.49 4.13 3dhuA1 SER 201 HB2 -0.02 0.03 0.12 -0.04 3.95 4.03 3dhuA1 SER 201 HB3 -0.20 0.07 0.11 -0.04 3.93 3.87 3dhuA1 ALA 202 H 0.04 0.17 0.11 -0.55 8.40 8.18 3dhuA1 ALA 202 HA 0.05 0.17 0.79 -0.75 4.34 4.60 3dhuA1 ALA 202 HB3 0.20 0.00 0.01 -0.04 1.41 1.58 3dhuA1 GLY 203 H 0.08 0.09 0.13 -0.55 8.43 8.18 3dhuA1 GLY 203 HA2 0.17 0.27 0.65 -0.51 4.01 4.59 3dhuA1 GLY 203 HA3 0.13 0.03 0.36 -0.51 4.01 4.01 3dhuA1 SER 204 H 0.12 0.26 0.16 -0.55 8.46 8.45 3dhuA1 SER 204 HA 0.08 0.11 0.39 -0.75 4.49 4.31 3dhuA1 SER 204 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 3dhuA1 SER 204 HB3 0.08 0.07 0.13 -0.04 3.93 4.16 3dhuA1 GLY 205 H 0.10 0.07 -0.15 -0.55 8.43 7.90 3dhuA1 GLY 205 HA2 0.07 0.14 0.38 -0.51 4.01 4.09 3dhuA1 GLY 205 HA3 0.09 0.07 0.27 -0.51 4.01 3.92 3dhuA1 PHE 206 H 0.21 0.07 -0.28 -0.55 8.34 7.78 3dhuA1 PHE 206 HA -0.01 0.10 0.38 -0.75 4.62 4.33 3dhuA1 PHE 206 HB2 -0.03 -0.03 0.06 -0.04 3.15 3.11 3dhuA1 PHE 206 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 3dhuA1 PHE 206 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.16 3dhuA1 PHE 206 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 3dhuA1 PHE 206 HZ -0.20 0.01 -0.05 -0.04 7.32 7.03 3dhuA1 ILE 207 H 0.08 0.39 -0.13 -0.55 8.25 8.04 3dhuA1 ILE 207 HA -0.14 0.05 0.39 -0.75 4.18 3.73 3dhuA1 ILE 207 HB 0.03 0.01 0.09 -0.04 1.89 1.99 3dhuA1 ILE 207 HG12 -0.00 0.09 -0.20 -0.04 1.49 1.34 3dhuA1 ILE 207 HG13 0.04 -0.09 -0.08 -0.04 1.21 1.05 3dhuA1 ILE 207 HG23 0.00 0.03 -0.20 -0.04 0.93 0.73 3dhuA1 ILE 207 HD13 0.06 -0.05 -0.20 -0.04 0.88 0.65 3dhuA1 GLU 208 H 0.02 0.57 -0.22 -0.55 8.60 8.43 3dhuA1 GLU 208 HA -0.01 0.03 0.33 -0.75 4.29 3.89 3dhuA1 GLU 208 HB2 0.03 0.11 0.15 -0.04 2.09 2.33 3dhuA1 GLU 208 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 3dhuA1 GLU 208 HG2 0.03 0.12 0.10 -0.04 2.34 2.55 3dhuA1 GLU 208 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.25 3dhuA1 GLU 209 H 0.02 0.36 -0.15 -0.55 8.60 8.28 3dhuA1 GLU 209 HA -0.00 0.03 0.36 -0.75 4.29 3.93 3dhuA1 LEU 210 H -0.14 0.53 -0.22 -0.55 8.37 8.00 3dhuA1 LEU 210 HA 0.11 -0.01 0.38 -0.75 4.35 4.08 3dhuA1 LEU 210 HB2 -0.20 0.10 0.11 -0.04 1.64 1.61 3dhuA1 LEU 210 HB3 -0.07 0.08 -0.26 -0.04 1.64 1.35 3dhuA1 LEU 210 HG -0.72 -0.01 0.01 -0.04 1.64 0.88 3dhuA1 LEU 210 HD13 -0.85 -0.02 -0.14 -0.04 0.93 -0.12 3dhuA1 LEU 210 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.55 3dhuA1 ARG 211 H -0.05 0.62 -0.07 -0.55 8.46 8.41 3dhuA1 ARG 211 HA -0.03 0.24 0.41 -0.75 4.34 4.20 3dhuA1 ARG 211 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 3dhuA1 ARG 211 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 3dhuA1 ARG 211 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 3dhuA1 ARG 211 HG3 -0.03 0.14 0.07 -0.04 1.67 1.81 3dhuA1 ARG 211 HD2 -0.00 -0.07 -0.08 -0.04 3.22 3.03 3dhuA1 ARG 211 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.13 3dhuA1 SER 212 H -0.05 0.62 -0.18 -0.55 8.46 8.31 3dhuA1 SER 212 HA -0.05 0.01 0.34 -0.75 4.49 4.03 3dhuA1 SER 212 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 3dhuA1 SER 212 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 3dhuA1 GLN 213 H -0.17 0.35 -0.51 -0.55 8.47 7.59 3dhuA1 GLN 213 HA -0.23 0.14 0.82 -0.75 4.36 4.34 3dhuA1 GLN 213 HB2 -0.73 0.04 0.13 -0.04 2.15 1.55 3dhuA1 GLN 213 HB3 -0.62 -0.07 0.20 -0.04 2.02 1.49 3dhuA1 GLN 213 HG2 -0.10 0.23 0.04 -0.04 2.40 2.53 3dhuA1 GLN 213 HG3 -0.07 -0.07 0.04 -0.04 2.39 2.24 3dhuA1 GLN 213 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 3dhuA1 GLN 213 HE22 -0.05 -0.00 -0.07 -0.04 7.69 7.52 3dhuA1 GLY 214 H -0.17 0.53 -0.33 -0.55 8.43 7.91 3dhuA1 GLY 214 HA2 -0.09 0.02 0.32 -0.51 4.01 3.76 3dhuA1 GLY 214 HA3 -0.15 0.03 0.49 -0.51 4.01 3.86 3dhuA1 TYR 215 H -0.31 0.24 -0.32 -0.55 8.29 7.35 3dhuA1 TYR 215 HA -0.04 0.03 0.58 -0.75 4.56 4.37 3dhuA1 TYR 215 HB2 -0.10 0.02 -0.04 -0.04 3.06 2.90 3dhuA1 TYR 215 HB3 -0.07 -0.02 0.07 -0.04 2.98 2.91 3dhuA1 TYR 215 HD2 -0.12 -0.03 -0.01 -0.04 7.15 6.95 3dhuA1 TYR 215 HE2 -0.11 -0.01 0.01 -0.04 6.85 6.70 3dhuA1 THR 216 H 0.12 0.09 0.14 -0.55 8.28 8.08 3dhuA1 THR 216 HA 0.06 0.02 0.47 -0.75 4.39 4.18 3dhuA1 THR 216 HB 0.07 0.16 0.08 -0.04 4.32 4.59 3dhuA1 THR 216 HG23 0.05 0.02 -0.35 -0.04 1.22 0.90 3dhuA1 GLY 217 H 0.02 0.08 -0.03 -0.55 8.43 7.96 3dhuA1 GLY 217 HA2 -0.04 0.12 0.52 -0.51 4.01 4.09 3dhuA1 GLY 217 HA3 -0.05 0.01 0.24 -0.51 4.01 3.69 3dhuA1 LEU 218 H 0.03 0.51 0.21 -0.55 8.37 8.58 3dhuA1 LEU 218 HA 0.04 0.02 0.34 -0.75 4.35 3.99 3dhuA1 LEU 218 HB2 0.04 -0.06 0.07 -0.04 1.64 1.66 3dhuA1 LEU 218 HB3 0.06 -0.02 0.03 -0.04 1.64 1.66 3dhuA1 LEU 218 HG 0.10 0.25 -0.01 -0.04 1.64 1.94 3dhuA1 LEU 218 HD13 0.22 0.01 -0.10 -0.04 0.93 1.02 3dhuA1 LEU 218 HD23 0.08 -0.07 -0.02 -0.04 0.89 0.84 3dhuA1 SER 219 H 0.05 0.10 0.22 -0.55 8.46 8.27 3dhuA1 SER 219 HA 0.06 0.15 0.56 -0.75 4.49 4.50 3dhuA1 SER 219 HB2 0.08 0.02 0.19 -0.04 3.95 4.20 3dhuA1 SER 219 HB3 0.05 0.14 0.17 -0.04 3.93 4.25 3dhuA1 ASP 220 H 0.15 0.20 0.19 -0.55 8.40 8.38 3dhuA1 ASP 220 HA -0.07 0.07 0.32 -0.75 4.63 4.19 3dhuA1 ASP 220 HB2 0.49 0.03 0.10 -0.04 2.71 3.29 3dhuA1 ASP 220 HB3 -0.10 0.10 -0.01 -0.04 2.70 2.65 3dhuA1 SER 221 H 0.28 0.04 -0.07 -0.55 8.46 8.15 3dhuA1 SER 221 HA 0.50 0.17 0.41 -0.75 4.49 4.82 3dhuA1 SER 221 HB2 0.16 -0.11 0.06 -0.04 3.95 4.01 3dhuA1 SER 221 HB3 0.18 0.09 -0.02 -0.04 3.93 4.13 3dhuA1 GLU 222 H 0.10 -0.04 -0.32 -0.55 8.60 7.80 3dhuA1 GLU 222 HA 0.08 0.11 0.51 -0.75 4.29 4.24 3dhuA1 GLU 222 HB2 0.06 0.06 0.10 -0.04 2.09 2.28 3dhuA1 GLU 222 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 3dhuA1 GLU 222 HG2 0.06 0.08 0.04 -0.04 2.34 2.48 3dhuA1 GLU 222 HG3 0.07 -0.04 0.05 -0.04 2.34 2.37 3dhuA1 LEU 223 H 0.00 0.41 -0.21 -0.55 8.37 8.03 3dhuA1 LEU 223 HA 0.06 -0.00 0.38 -0.75 4.35 4.03 3dhuA1 LEU 223 HB2 -0.28 0.19 0.11 -0.04 1.64 1.62 3dhuA1 LEU 223 HB3 -0.40 -0.03 -0.04 -0.04 1.64 1.13 3dhuA1 LEU 223 HG -0.08 0.13 -0.06 -0.04 1.64 1.59 3dhuA1 LEU 223 HD13 -0.26 -0.05 -0.11 -0.04 0.93 0.48 3dhuA1 LEU 223 HD23 -0.27 -0.02 -0.22 -0.04 0.89 0.35 3dhuA1 TYR 224 H 0.03 0.32 -0.31 -0.55 8.29 7.79 3dhuA1 TYR 224 HA 0.05 0.16 0.43 -0.75 4.56 4.44 3dhuA1 TYR 224 HB2 0.05 0.04 0.13 -0.04 3.06 3.24 3dhuA1 TYR 224 HB3 0.04 0.02 0.03 -0.04 2.98 3.03 3dhuA1 TYR 224 HD2 -0.04 0.10 -0.12 -0.04 7.15 7.05 3dhuA1 TYR 224 HE2 -0.80 0.07 -0.14 -0.04 6.85 5.94 3dhuA1 GLN 225 H 0.11 0.36 -0.36 -0.55 8.47 8.03 3dhuA1 GLN 225 HA 0.05 0.06 0.51 -0.75 4.36 4.22 3dhuA1 GLN 225 HB2 0.04 0.03 0.08 -0.04 2.15 2.26 3dhuA1 GLN 225 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3dhuA1 GLN 225 HG2 0.05 -0.01 0.04 -0.04 2.40 2.44 3dhuA1 GLN 225 HG3 0.08 0.12 0.14 -0.04 2.39 2.69 3dhuA1 GLN 225 HE21 0.05 -0.07 0.00 -0.04 6.97 6.91 3dhuA1 GLN 225 HE22 0.07 0.00 -0.02 -0.04 7.69 7.70 3dhuA1 ALA 226 H 0.02 0.40 -0.28 -0.55 8.40 7.99 3dhuA1 ALA 226 HA -0.30 0.18 0.73 -0.75 4.34 4.19 3dhuA1 ALA 226 HB3 -0.33 -0.03 -0.13 -0.04 1.41 0.88 3dhuA1 PHE 227 H 0.07 0.32 0.10 -0.55 8.34 8.28 3dhuA1 PHE 227 HA -0.04 0.13 0.93 -0.75 4.62 4.89 3dhuA1 PHE 227 HB2 -0.26 -0.00 -0.15 -0.04 3.15 2.70 3dhuA1 PHE 227 HB3 -0.14 0.06 -0.04 -0.04 3.06 2.91 3dhuA1 PHE 227 HD2 -0.18 0.06 -0.35 -0.04 7.28 6.77 3dhuA1 PHE 227 HE2 -0.75 -0.01 -0.13 -0.04 7.38 6.44 3dhuA1 PHE 227 HZ -2.37 -0.05 -0.08 -0.04 7.32 4.79 3dhuA1 ASP 228 H 0.23 0.24 0.33 -0.55 8.40 8.66 3dhuA1 ASP 228 HA 0.14 0.14 0.68 -0.75 4.63 4.84 3dhuA1 ASP 228 HB2 0.11 -0.03 0.23 -0.04 2.71 2.98 3dhuA1 ASP 228 HB3 0.07 0.05 0.11 -0.04 2.70 2.88 3dhuA1 MET 229 H 0.12 0.33 0.29 -0.55 8.47 8.67 3dhuA1 MET 229 HA 0.15 0.48 1.05 -0.75 4.52 5.44 3dhuA1 MET 229 HB2 -0.06 -0.20 0.04 -0.04 2.15 1.89 3dhuA1 MET 229 HB3 -0.07 0.04 0.02 -0.04 2.03 1.98 3dhuA1 MET 229 HG2 -0.03 0.14 -0.19 -0.04 2.63 2.50 3dhuA1 MET 229 HG3 0.01 -0.09 -0.31 -0.04 2.56 2.13 3dhuA1 MET 229 HE3 -0.04 -0.01 -0.22 -0.04 2.10 1.79 3dhuA1 THR 230 H -0.05 0.52 0.39 -0.55 8.28 8.59 3dhuA1 THR 230 HA -0.23 0.19 0.74 -0.75 4.39 4.34 3dhuA1 THR 230 HB -0.25 -0.20 0.24 -0.04 4.32 4.07 3dhuA1 THR 230 HG23 -0.93 0.02 -0.12 -0.04 1.22 0.15 3dhuA1 TYR 231 H 0.11 0.00 0.31 -0.55 8.29 8.16 3dhuA1 TYR 231 HA -0.10 0.24 0.73 -0.75 4.56 4.68 3dhuA1 TYR 231 HB2 -0.06 -0.11 0.24 -0.04 3.06 3.09 3dhuA1 TYR 231 HB3 -0.25 -0.08 -0.09 -0.04 2.98 2.52 3dhuA1 TYR 231 HD2 -0.76 0.09 -0.02 -0.04 7.15 6.42 3dhuA1 TYR 231 HE2 -0.51 -0.02 -0.18 -0.04 6.85 6.10 3dhuA1 ASP 232 H 0.15 0.56 0.24 -0.55 8.40 8.80 3dhuA1 ASP 232 HA 0.10 0.12 0.50 -0.75 4.63 4.60 3dhuA1 ASP 232 HB2 -0.20 0.27 0.28 -0.04 2.71 3.01 3dhuA1 ASP 232 HB3 -0.20 -0.14 0.23 -0.04 2.70 2.54 3dhuA1 TYR 233 H 0.26 0.41 -0.66 -0.55 8.29 7.74 3dhuA1 TYR 233 HA 0.31 0.04 0.43 -0.75 4.56 4.58 3dhuA1 TYR 233 HB2 0.12 0.15 -0.24 -0.04 3.06 3.05 3dhuA1 TYR 233 HB3 0.15 -0.11 -0.25 -0.04 2.98 2.72 3dhuA1 TYR 233 HD2 0.09 0.11 -0.03 -0.04 7.15 7.28 3dhuA1 TYR 233 HE2 -0.17 0.01 -0.10 -0.04 6.85 6.55 3dhuA1 ASP 234 H 0.24 0.21 -0.29 -0.55 8.40 8.02 3dhuA1 ASP 234 HA 0.21 0.01 0.59 -0.75 4.63 4.68 3dhuA1 ASP 234 HB2 0.18 0.05 0.10 -0.04 2.71 2.99 3dhuA1 ASP 234 HB3 0.21 0.00 0.10 -0.04 2.70 2.97 3dhuA1 VAL 235 H 0.25 0.17 -0.34 -0.55 8.24 7.77 3dhuA1 VAL 235 HA 0.23 0.16 0.86 -0.75 4.13 4.62 3dhuA1 VAL 235 HB 0.32 -0.01 0.02 -0.04 2.12 2.41 3dhuA1 VAL 235 HG13 0.17 0.01 -0.28 -0.04 0.97 0.83 3dhuA1 VAL 235 HG23 0.19 0.01 -0.11 -0.04 0.95 1.00 3dhuA1 PHE 236 H 0.34 0.35 0.16 -0.55 8.34 8.64 3dhuA1 PHE 236 HA 0.06 0.12 0.47 -0.75 4.62 4.51 3dhuA1 PHE 236 HB2 -0.15 0.16 0.04 -0.04 3.15 3.16 3dhuA1 PHE 236 HB3 0.28 -0.09 0.06 -0.04 3.06 3.27 3dhuA1 PHE 236 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 3dhuA1 PHE 236 HE2 0.10 0.05 -0.15 -0.04 7.38 7.33 3dhuA1 PHE 236 HZ 0.20 0.13 -0.20 -0.04 7.32 7.41 3dhuA1 GLY 237 H 0.29 0.15 -0.21 -0.55 8.43 8.11 3dhuA1 GLY 237 HA2 -0.02 0.09 0.41 -0.51 4.01 3.98 3dhuA1 GLY 237 HA3 0.11 0.05 0.20 -0.51 4.01 3.87 3dhuA1 ASP 238 H 0.16 0.16 -0.43 -0.55 8.40 7.74 3dhuA1 ASP 238 HA 0.06 0.04 0.41 -0.75 4.63 4.39 3dhuA1 ASP 238 HB2 0.32 0.17 0.15 -0.04 2.71 3.31 3dhuA1 ASP 238 HB3 0.25 -0.02 0.05 -0.04 2.70 2.94 3dhuA1 PHE 239 H 0.16 0.50 -0.04 -0.55 8.34 8.42 3dhuA1 PHE 239 HA -0.93 0.02 0.48 -0.75 4.62 3.44 3dhuA1 PHE 239 HB2 0.09 -0.00 0.09 -0.04 3.15 3.28 3dhuA1 PHE 239 HB3 -0.12 0.12 0.21 -0.04 3.06 3.23 3dhuA1 PHE 239 HD2 -0.07 -0.00 -0.04 -0.04 7.28 7.12 3dhuA1 PHE 239 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.24 3dhuA1 PHE 239 HZ -0.45 0.01 -0.02 -0.04 7.32 6.81 3dhuA1 LYS 240 H -0.18 0.54 -0.09 -0.55 8.42 8.14 3dhuA1 LYS 240 HA -0.30 0.05 0.37 -0.75 4.32 3.68 3dhuA1 LYS 240 HB2 -0.18 0.04 0.13 -0.04 1.87 1.82 3dhuA1 LYS 240 HB3 -0.11 -0.00 -0.01 -0.04 1.79 1.63 3dhuA1 LYS 240 HG2 -0.21 0.02 0.02 -0.04 1.46 1.25 3dhuA1 LYS 240 HG3 -0.81 0.11 0.02 -0.04 1.46 0.74 3dhuA1 LYS 240 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 3dhuA1 LYS 240 HD3 -0.13 0.01 -0.05 -0.04 1.68 1.46 3dhuA1 LYS 240 HE2 -0.20 -0.07 -0.12 -0.04 2.99 2.56 3dhuA1 LYS 240 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 3dhuA1 ASP 241 H -0.09 0.53 -0.20 -0.55 8.40 8.08 3dhuA1 ASP 241 HA -0.06 0.03 0.33 -0.75 4.63 4.17 3dhuA1 ASP 241 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 3dhuA1 ASP 241 HB3 -0.01 -0.04 -0.22 -0.04 2.70 2.39 3dhuA1 TYR 242 H -0.09 0.56 -0.23 -0.55 8.29 7.98 3dhuA1 TYR 242 HA -0.13 0.05 0.41 -0.75 4.56 4.14 3dhuA1 TYR 242 HB2 -0.17 -0.09 -0.02 -0.04 3.06 2.74 3dhuA1 TYR 242 HB3 -0.53 0.17 0.21 -0.04 2.98 2.80 3dhuA1 TYR 242 HD2 -0.21 0.03 -0.16 -0.04 7.15 6.77 3dhuA1 TYR 242 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.71 3dhuA1 TRP 243 H -0.36 0.77 0.01 -0.55 7.97 7.84 3dhuA1 TRP 243 HA -0.81 -0.02 0.26 -0.75 4.62 3.30 3dhuA1 TRP 243 HB2 -1.14 -0.04 0.07 -0.04 3.23 2.08 3dhuA1 TRP 243 HB3 -0.57 0.05 0.12 -0.04 3.23 2.79 3dhuA1 TRP 243 HD1 -0.17 -0.01 -0.09 -0.04 7.22 6.91 3dhuA1 TRP 243 HE1 -0.07 0.47 -0.11 -0.04 10.20 10.44 3dhuA1 TRP 243 HE3 -0.38 -0.05 -0.02 -0.04 7.59 7.09 3dhuA1 TRP 243 HZ2 -0.03 -0.11 0.00 -0.04 7.44 7.26 3dhuA1 TRP 243 HZ3 -0.06 0.17 -0.02 -0.04 7.13 7.17 3dhuA1 TRP 243 HH2 -0.01 -0.00 0.09 -0.04 7.19 7.22 3dhuA1 GLN 244 H -0.18 0.51 -0.28 -0.55 8.47 7.98 3dhuA1 GLN 244 HA -0.31 0.15 0.68 -0.75 4.36 4.13 3dhuA1 GLN 244 HB2 -0.08 -0.05 0.08 -0.04 2.15 2.05 3dhuA1 GLN 244 HB3 -0.08 -0.05 0.17 -0.04 2.02 2.02 3dhuA1 GLN 244 HG2 0.06 0.04 -0.06 -0.04 2.40 2.40 3dhuA1 GLN 244 HG3 0.00 0.22 0.06 -0.04 2.39 2.63 3dhuA1 GLN 244 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 3dhuA1 GLN 244 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 3dhuA1 GLY 245 H -0.31 0.51 -0.36 -0.55 8.43 7.73 3dhuA1 GLY 245 HA2 -0.20 0.04 0.36 -0.51 4.01 3.70 3dhuA1 GLY 245 HA3 -0.18 0.03 0.36 -0.51 4.01 3.71 3dhuA1 ARG 246 H -0.10 0.47 -0.10 -0.55 8.46 8.18 3dhuA1 ARG 246 HA -0.04 0.15 0.78 -0.75 4.34 4.48 3dhuA1 ARG 246 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.85 3dhuA1 ARG 246 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.78 3dhuA1 ARG 246 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.56 3dhuA1 ARG 246 HG3 -0.05 0.14 -0.13 -0.04 1.67 1.58 3dhuA1 ARG 246 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3dhuA1 ARG 246 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 3dhuA1 SER 247 H -0.02 0.40 -0.09 -0.55 8.46 8.20 3dhuA1 SER 247 HA 0.03 0.08 0.51 -0.75 4.49 4.36 3dhuA1 SER 247 HB2 0.04 0.01 -0.28 -0.04 3.95 3.68 3dhuA1 SER 247 HB3 0.08 -0.00 -0.28 -0.04 3.93 3.69 3dhuA1 THR 248 H 0.06 0.06 0.11 -0.55 8.28 7.96 3dhuA1 THR 248 HA 0.13 0.34 0.90 -0.75 4.39 5.00 3dhuA1 THR 248 HB 0.05 -0.03 0.16 -0.04 4.32 4.46 3dhuA1 THR 248 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 3dhuA1 VAL 249 H 0.10 0.24 0.17 -0.55 8.24 8.20 3dhuA1 VAL 249 HA -0.48 0.11 0.41 -0.75 4.13 3.42 3dhuA1 VAL 249 HB 0.00 0.09 0.15 -0.04 2.12 2.33 3dhuA1 VAL 249 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 3dhuA1 VAL 249 HG23 -0.28 0.06 0.01 -0.04 0.95 0.70 3dhuA1 GLU 250 H 0.00 0.07 -0.14 -0.55 8.60 7.99 3dhuA1 GLU 250 HA -0.02 0.10 0.30 -0.75 4.29 3.92 3dhuA1 GLU 250 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 3dhuA1 GLU 250 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 3dhuA1 GLU 250 HG2 0.00 0.07 0.02 -0.04 2.34 2.40 3dhuA1 GLU 250 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 3dhuA1 ARG 251 H 0.03 0.04 -0.22 -0.55 8.46 7.75 3dhuA1 ARG 251 HA 0.03 0.09 0.49 -0.75 4.34 4.20 3dhuA1 ARG 251 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 3dhuA1 ARG 251 HB3 0.07 0.01 0.11 -0.04 1.80 1.95 3dhuA1 ARG 251 HG2 0.09 0.03 -0.32 -0.04 1.67 1.44 3dhuA1 ARG 251 HG3 0.06 0.00 0.02 -0.04 1.67 1.71 3dhuA1 ARG 251 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 3dhuA1 ARG 251 HD3 0.05 -0.04 0.03 -0.04 3.22 3.23 3dhuA1 TYR 252 H 0.12 0.43 -0.14 -0.55 8.29 8.15 3dhuA1 TYR 252 HA 0.05 0.01 0.51 -0.75 4.56 4.38 3dhuA1 TYR 252 HB2 -0.02 0.04 0.03 -0.04 3.06 3.07 3dhuA1 TYR 252 HB3 -0.26 0.07 0.14 -0.04 2.98 2.88 3dhuA1 TYR 252 HD2 -0.18 -0.03 -0.07 -0.04 7.15 6.83 3dhuA1 TYR 252 HE2 0.28 0.01 -0.07 -0.04 6.85 7.03 3dhuA1 VAL 253 H -0.06 0.72 -0.00 -0.55 8.24 8.35 3dhuA1 VAL 253 HA -0.19 0.02 0.35 -0.75 4.13 3.56 3dhuA1 VAL 253 HB -0.06 0.06 0.06 -0.04 2.12 2.14 3dhuA1 VAL 253 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 3dhuA1 VAL 253 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 3dhuA1 ASP 254 H -0.02 0.52 -0.22 -0.55 8.40 8.14 3dhuA1 ASP 254 HA -0.02 0.03 0.50 -0.75 4.63 4.38 3dhuA1 ASP 254 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 3dhuA1 ASP 254 HB3 0.01 0.06 0.17 -0.04 2.70 2.90 3dhuA1 LEU 255 H 0.03 0.44 -0.28 -0.55 8.37 8.01 3dhuA1 LEU 255 HA 0.03 0.02 0.50 -0.75 4.35 4.15 3dhuA1 LEU 255 HB2 0.12 0.15 0.19 -0.04 1.64 2.06 3dhuA1 LEU 255 HB3 0.10 -0.08 0.05 -0.04 1.64 1.67 3dhuA1 LEU 255 HG 0.08 0.23 0.12 -0.04 1.64 2.03 3dhuA1 LEU 255 HD13 0.14 -0.04 0.01 -0.04 0.93 1.00 3dhuA1 LEU 255 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 3dhuA1 LEU 256 H -0.06 0.46 -0.06 -0.55 8.37 8.17 3dhuA1 LEU 256 HA 0.03 0.01 0.59 -0.75 4.35 4.23 3dhuA1 LEU 256 HB2 -0.07 0.08 0.05 -0.04 1.64 1.67 3dhuA1 LEU 256 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 3dhuA1 LEU 256 HG -0.28 0.08 -0.01 -0.04 1.64 1.39 3dhuA1 LEU 256 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.51 3dhuA1 LEU 256 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 3dhuA1 GLN 257 H -0.03 0.54 -0.15 -0.55 8.47 8.28 3dhuA1 GLN 257 HA -0.02 0.08 0.60 -0.75 4.36 4.26 3dhuA1 GLN 257 HB2 -0.03 0.08 0.22 -0.04 2.15 2.39 3dhuA1 GLN 257 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 3dhuA1 GLN 257 HG2 -0.07 -0.01 0.10 -0.04 2.40 2.37 3dhuA1 GLN 257 HG3 -0.06 0.07 0.05 -0.04 2.39 2.41 3dhuA1 GLN 257 HE21 -0.05 -0.11 0.03 -0.04 6.97 6.80 3dhuA1 GLN 257 HE22 -0.08 0.31 0.09 -0.04 7.69 7.97 3dhuA1 ARG 258 H -0.02 0.58 -0.01 -0.55 8.46 8.46 3dhuA1 ARG 258 HA -0.05 0.03 0.44 -0.75 4.34 4.00 3dhuA1 ARG 258 HB2 -0.01 0.10 0.20 -0.04 1.90 2.15 3dhuA1 ARG 258 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 3dhuA1 ARG 258 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 3dhuA1 ARG 258 HG3 -0.02 0.06 0.10 -0.04 1.67 1.77 3dhuA1 ARG 258 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3dhuA1 ARG 258 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 3dhuA1 GLN 259 H -0.01 0.46 -0.28 -0.55 8.47 8.10 3dhuA1 GLN 259 HA -0.14 -0.07 0.35 -0.75 4.36 3.75 3dhuA1 GLN 259 HB2 0.07 -0.00 0.11 -0.04 2.15 2.29 3dhuA1 GLN 259 HB3 0.07 0.16 0.16 -0.04 2.02 2.37 3dhuA1 GLN 259 HG2 0.20 0.07 -0.18 -0.04 2.40 2.46 3dhuA1 GLN 259 HG3 0.28 -0.13 0.00 -0.04 2.39 2.50 3dhuA1 GLN 259 HE21 0.17 -0.05 -0.06 -0.04 6.97 6.98 3dhuA1 GLN 259 HE22 0.27 -0.11 -0.07 -0.04 7.69 7.75 3dhuA1 ASP 260 H 0.00 0.42 -0.42 -0.55 8.40 7.85 3dhuA1 ASP 260 HA 0.04 0.03 0.25 -0.75 4.63 4.20 3dhuA1 ASP 260 HB2 0.15 0.08 0.18 -0.04 2.71 3.09 3dhuA1 ASP 260 HB3 0.07 0.04 0.15 -0.04 2.70 2.92 3dhuA1 ALA 261 H -0.10 0.34 -0.34 -0.55 8.40 7.75 3dhuA1 ALA 261 HA -0.07 0.22 0.81 -0.75 4.34 4.54 3dhuA1 ALA 261 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.39 3dhuA1 THR 262 H -0.36 0.39 -0.29 -0.55 8.28 7.46 3dhuA1 THR 262 HA -0.30 0.04 0.62 -0.75 4.39 4.00 3dhuA1 THR 262 HB -1.02 0.21 0.16 -0.04 4.32 3.63 3dhuA1 THR 262 HG23 -0.78 -0.07 -0.04 -0.04 1.22 0.30 3dhuA1 PHE 263 H -0.42 0.26 -0.15 -0.55 8.34 7.48 3dhuA1 PHE 263 HA -0.13 0.05 0.66 -0.75 4.62 4.45 3dhuA1 PHE 263 HB2 -1.00 0.15 -0.04 -0.04 3.15 2.22 3dhuA1 PHE 263 HB3 -0.50 0.02 0.05 -0.04 3.06 2.58 3dhuA1 PHE 263 HD2 -0.40 0.11 -0.09 -0.04 7.28 6.86 3dhuA1 PHE 263 HE2 0.04 -0.16 -0.09 -0.04 7.38 7.13 3dhuA1 PHE 263 HZ 0.07 -0.12 -0.03 -0.04 7.32 7.19 3dhuA1 PRO 264 HA 0.01 0.08 0.44 -0.51 4.44 4.46 3dhuA1 PRO 264 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.17 3dhuA1 PRO 264 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3dhuA1 PRO 264 HG2 -0.00 0.12 0.02 -0.04 2.03 2.12 3dhuA1 PRO 264 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 3dhuA1 PRO 264 HD2 -0.23 0.10 0.14 -0.04 3.68 3.65 3dhuA1 PRO 264 HD3 0.10 0.05 0.20 -0.04 3.65 3.97 3dhuA1 GLY 265 H 0.02 0.09 0.18 -0.55 8.43 8.18 3dhuA1 GLY 265 HA2 0.10 0.18 0.34 -0.51 4.01 4.12 3dhuA1 GLY 265 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 3dhuA1 ASN 266 H 0.01 -0.06 -0.37 -0.55 8.53 7.57 3dhuA1 ASN 266 HA -0.04 0.25 0.68 -0.75 4.76 4.89 3dhuA1 ASN 266 HB2 -0.03 0.00 0.11 -0.04 2.88 2.92 3dhuA1 ASN 266 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 3dhuA1 ASN 266 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 3dhuA1 ASN 266 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 3dhuA1 TYR 267 H 0.17 0.45 -0.41 -0.55 8.29 7.95 3dhuA1 TYR 267 HA -0.39 0.02 0.12 -0.75 4.56 3.55 3dhuA1 TYR 267 HB2 -1.07 -0.13 -0.02 -0.04 3.06 1.80 3dhuA1 TYR 267 HB3 -0.36 0.09 0.02 -0.04 2.98 2.69 3dhuA1 TYR 267 HD2 -0.13 0.07 -0.20 -0.04 7.15 6.86 3dhuA1 TYR 267 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.78 3dhuA1 VAL 268 H -0.00 0.23 0.16 -0.55 8.24 8.07 3dhuA1 VAL 268 HA -0.36 0.21 0.74 -0.75 4.13 3.96 3dhuA1 VAL 268 HB -0.02 0.03 0.14 -0.04 2.12 2.23 3dhuA1 VAL 268 HG13 -0.13 -0.04 -0.25 -0.04 0.97 0.52 3dhuA1 VAL 268 HG23 -0.13 0.06 -0.15 -0.04 0.95 0.69 3dhuA1 LYS 269 H -0.20 0.31 0.04 -0.55 8.42 8.01 3dhuA1 LYS 269 HA 0.03 0.11 0.98 -0.75 4.32 4.68 3dhuA1 LYS 269 HB2 0.05 0.19 0.06 -0.04 1.87 2.12 3dhuA1 LYS 269 HB3 0.02 -0.06 -0.19 -0.04 1.79 1.52 3dhuA1 LYS 269 HG2 0.30 0.01 -0.16 -0.04 1.46 1.57 3dhuA1 LYS 269 HG3 0.30 0.02 -0.10 -0.04 1.46 1.63 3dhuA1 LYS 269 HD2 0.09 -0.14 -0.28 -0.04 1.69 1.32 3dhuA1 LYS 269 HD3 0.02 0.07 -0.30 -0.04 1.68 1.43 3dhuA1 LYS 269 HE2 -0.39 0.04 -0.12 -0.04 2.99 2.48 3dhuA1 LYS 269 HE3 0.15 -0.00 -0.09 -0.04 2.99 3.01 3dhuA1 MET 270 H -0.09 0.65 0.34 -0.55 8.47 8.81 3dhuA1 MET 270 HA -0.16 0.55 0.87 -0.75 4.52 5.03 3dhuA1 MET 270 HB2 -0.24 0.00 0.01 -0.04 2.15 1.88 3dhuA1 MET 270 HB3 -0.37 -0.26 0.10 -0.04 2.03 1.46 3dhuA1 MET 270 HG2 -0.20 0.03 -0.18 -0.04 2.63 2.24 3dhuA1 MET 270 HG3 -0.19 0.16 -0.14 -0.04 2.56 2.35 3dhuA1 MET 270 HE3 -1.27 -0.05 -0.14 -0.04 2.10 0.61 3dhuA1 ARG 271 H -0.16 0.61 0.12 -0.55 8.46 8.48 3dhuA1 ARG 271 HA -0.21 -0.05 0.62 -0.75 4.34 3.94 3dhuA1 ARG 271 HB2 -0.24 0.16 0.01 -0.04 1.90 1.79 3dhuA1 ARG 271 HB3 -0.28 -0.09 -0.00 -0.04 1.80 1.38 3dhuA1 ARG 271 HG2 -0.19 0.05 -0.25 -0.04 1.67 1.24 3dhuA1 ARG 271 HG3 -0.25 0.28 -0.27 -0.04 1.67 1.38 3dhuA1 ARG 271 HD2 -0.27 -0.07 -0.13 -0.04 3.22 2.71 3dhuA1 ARG 271 HD3 -0.15 -0.18 -0.22 -0.04 3.22 2.63 3dhuA1 PHE 272 H -0.53 0.24 0.20 -0.55 8.34 7.70 3dhuA1 PHE 272 HA -0.16 0.20 0.83 -0.75 4.62 4.74 3dhuA1 PHE 272 HB2 -0.21 0.12 0.11 -0.04 3.15 3.13 3dhuA1 PHE 272 HB3 -0.28 0.08 -0.26 -0.04 3.06 2.56 3dhuA1 PHE 272 HD2 -0.47 0.09 -0.39 -0.04 7.28 6.47 3dhuA1 PHE 272 HE2 -1.19 -0.12 -0.15 -0.04 7.38 5.88 3dhuA1 PHE 272 HZ -1.41 -0.07 -0.24 -0.04 7.32 5.56 3dhuA1 LEU 273 H 0.07 0.19 0.21 -0.55 8.37 8.30 3dhuA1 LEU 273 HA 0.05 0.21 0.85 -0.75 4.35 4.70 3dhuA1 LEU 273 HB2 0.05 -0.04 0.07 -0.04 1.64 1.67 3dhuA1 LEU 273 HB3 0.03 -0.01 0.10 -0.04 1.64 1.72 3dhuA1 LEU 273 HG -0.05 -0.00 -0.14 -0.04 1.64 1.41 3dhuA1 LEU 273 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 3dhuA1 LEU 273 HD23 -0.25 0.04 -0.00 -0.04 0.89 0.64 3dhuA1 GLU 274 H 0.18 0.27 0.19 -0.55 8.60 8.69 3dhuA1 GLU 274 HA 0.19 0.18 0.37 -0.75 4.29 4.27 3dhuA1 GLU 274 HB2 0.12 0.19 0.00 -0.04 2.09 2.36 3dhuA1 GLU 274 HB3 0.14 0.09 -0.13 -0.04 1.99 2.04 3dhuA1 GLU 274 HG2 0.11 -0.06 -0.09 -0.04 2.34 2.26 3dhuA1 GLU 274 HG3 0.14 -0.01 -0.22 -0.04 2.34 2.20 3dhuA1 ASN 275 H -0.10 0.40 0.08 -0.55 8.53 8.36 3dhuA1 ASN 275 HA -0.44 0.09 0.12 -0.75 4.76 3.78 3dhuA1 ASN 275 HB2 -0.33 -0.12 0.13 -0.04 2.88 2.52 3dhuA1 ASN 275 HB3 -0.44 0.22 0.14 -0.04 2.79 2.67 3dhuA1 ASN 275 HD21 -0.62 0.01 -0.21 -0.04 7.03 6.16 3dhuA1 ASN 275 HD22 -1.36 0.09 -0.20 -0.04 7.74 6.23 3dhuA1 HIS 276 H -0.63 0.15 0.06 -0.55 8.41 7.45 3dhuA1 HIS 276 HA -0.64 0.18 0.26 -0.75 4.63 3.68 3dhuA1 HIS 276 HB2 -0.25 0.09 0.04 -0.04 3.26 3.10 3dhuA1 HIS 276 HB3 -0.62 -0.02 0.05 -0.04 3.20 2.56 3dhuA1 HIS 276 HD2 -0.17 0.04 -0.18 -0.04 6.97 6.61 3dhuA1 HIS 276 HE1 0.29 0.01 -0.06 -0.04 7.75 7.94 3dhuA1 ASP 277 H -0.63 -0.03 -0.38 -0.55 8.40 6.81 3dhuA1 ASP 277 HA -0.20 0.17 0.39 -0.75 4.63 4.24 3dhuA1 ASP 277 HB2 -0.39 -0.06 -0.05 -0.04 2.71 2.17 3dhuA1 ASP 277 HB3 -0.18 0.02 0.01 -0.04 2.70 2.51 3dhuA1 ASN 278 H -0.14 0.46 -0.41 -0.55 8.53 7.90 3dhuA1 ASN 278 HA 0.07 0.17 0.88 -0.75 4.76 5.12 3dhuA1 ASN 278 HB2 0.04 -0.23 -0.08 -0.04 2.88 2.57 3dhuA1 ASN 278 HB3 0.26 0.14 -0.00 -0.04 2.79 3.15 3dhuA1 ASN 278 HD21 0.23 0.01 -0.25 -0.04 7.03 6.98 3dhuA1 ASN 278 HD22 -0.08 -0.16 -0.33 -0.04 7.74 7.13 3dhuA1 ALA 279 H 0.13 0.07 0.09 -0.55 8.40 8.15 3dhuA1 ALA 279 HA 0.07 0.02 0.43 -0.75 4.34 4.10 3dhuA1 ALA 279 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 3dhuA1 ARG 280 H 0.08 0.13 0.01 -0.55 8.46 8.13 3dhuA1 ARG 280 HA 0.12 0.03 0.39 -0.75 4.34 4.13 3dhuA1 ARG 280 HB2 0.08 0.09 -0.16 -0.04 1.90 1.88 3dhuA1 ARG 280 HB3 0.09 0.04 -0.11 -0.04 1.80 1.77 3dhuA1 ARG 280 HG2 0.09 -0.05 -0.56 -0.04 1.67 1.10 3dhuA1 ARG 280 HG3 0.11 -0.13 -0.98 -0.04 1.67 0.63 3dhuA1 ARG 280 HD2 0.12 -0.06 -0.19 -0.04 3.22 3.05 3dhuA1 ARG 280 HD3 0.19 -0.02 -0.19 -0.04 3.22 3.15 3dhuA1 MET 281 H 0.09 0.11 0.05 -0.55 8.47 8.17 3dhuA1 MET 281 HA 0.03 0.16 0.48 -0.75 4.52 4.43 3dhuA1 MET 281 HB2 0.05 -0.03 0.04 -0.04 2.15 2.17 3dhuA1 MET 281 HB3 0.05 -0.02 0.10 -0.04 2.03 2.11 3dhuA1 MET 281 HG2 -0.02 0.02 -0.29 -0.04 2.63 2.29 3dhuA1 MET 281 HG3 -0.04 0.02 -0.02 -0.04 2.56 2.48 3dhuA1 MET 281 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 3dhuA1 MET 282 H 0.04 0.17 -0.23 -0.55 8.47 7.91 3dhuA1 MET 282 HA -0.07 0.22 0.45 -0.75 4.52 4.36 3dhuA1 MET 282 HB2 0.05 0.28 -0.18 -0.04 2.15 2.25 3dhuA1 MET 282 HB3 0.02 0.05 0.06 -0.04 2.03 2.11 3dhuA1 MET 282 HG2 0.05 -0.11 -0.09 -0.04 2.63 2.44 3dhuA1 MET 282 HG3 0.07 0.00 -0.09 -0.04 2.56 2.49 3dhuA1 MET 282 HE3 0.05 0.01 -0.29 -0.04 2.10 1.84 3dhuA1 SER 283 H 0.01 0.27 -0.77 -0.55 8.46 7.41 3dhuA1 SER 283 HA 0.07 0.19 0.72 -0.75 4.49 4.71 3dhuA1 SER 283 HB2 0.11 -0.04 0.12 -0.04 3.95 4.09 3dhuA1 SER 283 HB3 0.08 0.03 0.06 -0.04 3.93 4.06 3dhuA1 LEU 284 H -0.01 0.24 0.02 -0.55 8.37 8.07 3dhuA1 LEU 284 HA 0.14 0.03 0.60 -0.75 4.35 4.37 3dhuA1 LEU 284 HB2 -0.09 0.12 0.25 -0.04 1.64 1.88 3dhuA1 LEU 284 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.43 3dhuA1 LEU 284 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 3dhuA1 LEU 284 HD13 0.11 -0.03 0.01 -0.04 0.93 0.98 3dhuA1 LEU 284 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 3dhuA1 MET 285 H -0.17 0.44 0.10 -0.55 8.47 8.29 3dhuA1 MET 285 HA 0.13 0.20 0.73 -0.75 4.52 4.83 3dhuA1 MET 285 HB2 0.24 -0.19 0.08 -0.04 2.15 2.23 3dhuA1 MET 285 HB3 0.29 0.10 -0.16 -0.04 2.03 2.22 3dhuA1 MET 285 HG2 -0.10 0.29 -0.05 -0.04 2.63 2.73 3dhuA1 MET 285 HG3 -0.02 -0.09 -0.28 -0.04 2.56 2.14 3dhuA1 MET 285 HE3 -0.76 0.02 -0.05 -0.04 2.10 1.27 3dhuA1 HIS 286 H 0.14 0.01 0.14 -0.55 8.41 8.16 3dhuA1 HIS 286 HA 0.06 0.29 0.80 -0.75 4.63 5.04 3dhuA1 HIS 286 HB2 0.07 -0.03 -0.04 -0.04 3.26 3.23 3dhuA1 HIS 286 HB3 0.04 0.01 0.09 -0.04 3.20 3.29 3dhuA1 HIS 286 HD2 0.09 -0.00 -0.16 -0.04 6.97 6.85 3dhuA1 HIS 286 HE1 0.05 -0.02 -0.07 -0.04 7.75 7.67 3dhuA1 SER 287 H 0.11 0.12 0.16 -0.55 8.46 8.30 3dhuA1 SER 287 HA 0.09 0.28 0.84 -0.75 4.49 4.95 3dhuA1 SER 287 HB2 0.08 -0.02 0.16 -0.04 3.95 4.12 3dhuA1 SER 287 HB3 0.10 0.17 -0.12 -0.04 3.93 4.04 3dhuA1 LYS 288 H 0.07 0.25 0.17 -0.55 8.42 8.36 3dhuA1 LYS 288 HA 0.06 0.10 0.46 -0.75 4.32 4.19 3dhuA1 LYS 288 HB2 0.06 0.07 0.12 -0.04 1.87 2.08 3dhuA1 LYS 288 HB3 0.05 0.03 0.11 -0.04 1.79 1.94 3dhuA1 LYS 288 HG2 0.05 0.03 -0.06 -0.04 1.46 1.44 3dhuA1 LYS 288 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 3dhuA1 LYS 288 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 3dhuA1 LYS 288 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 3dhuA1 LYS 288 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 3dhuA1 LYS 288 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 3dhuA1 ALA 289 H 0.07 0.10 -0.06 -0.55 8.40 7.96 3dhuA1 ALA 289 HA 0.07 0.11 0.45 -0.75 4.34 4.21 3dhuA1 ALA 289 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 3dhuA1 GLU 290 H 0.11 0.02 -0.27 -0.55 8.60 7.91 3dhuA1 GLU 290 HA 0.18 0.17 0.52 -0.75 4.29 4.40 3dhuA1 GLU 290 HB2 0.14 -0.03 0.13 -0.04 2.09 2.29 3dhuA1 GLU 290 HB3 0.19 0.06 -0.02 -0.04 1.99 2.18 3dhuA1 GLU 290 HG2 0.41 0.16 0.05 -0.04 2.34 2.92 3dhuA1 GLU 290 HG3 0.19 -0.05 0.02 -0.04 2.34 2.45 3dhuA1 ALA 291 H 0.06 0.40 -0.11 -0.55 8.40 8.21 3dhuA1 ALA 291 HA 0.01 0.01 0.39 -0.75 4.34 4.00 3dhuA1 ALA 291 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3dhuA1 VAL 292 H 0.06 0.50 -0.24 -0.55 8.24 8.01 3dhuA1 VAL 292 HA 0.04 0.01 0.39 -0.75 4.13 3.83 3dhuA1 VAL 292 HB 0.06 0.14 0.20 -0.04 2.12 2.48 3dhuA1 VAL 292 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 3dhuA1 VAL 292 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 3dhuA1 ASN 293 H 0.10 0.46 -0.05 -0.55 8.53 8.48 3dhuA1 ASN 293 HA 0.13 0.00 0.38 -0.75 4.76 4.52 3dhuA1 ASN 293 HB2 0.14 0.12 0.17 -0.04 2.88 3.26 3dhuA1 ASN 293 HB3 0.15 -0.12 -0.16 -0.04 2.79 2.61 3dhuA1 ASN 293 HD21 0.11 0.37 0.12 -0.04 7.03 7.59 3dhuA1 ASN 293 HD22 0.15 -0.09 -0.00 -0.04 7.74 7.75 3dhuA1 ASN 294 H 0.07 0.55 -0.17 -0.55 8.53 8.43 3dhuA1 ASN 294 HA 0.21 0.06 0.53 -0.75 4.76 4.80 3dhuA1 ASN 294 HB2 -0.07 0.07 0.07 -0.04 2.88 2.91 3dhuA1 ASN 294 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.69 3dhuA1 ASN 294 HD21 -0.23 0.11 0.06 -0.04 7.03 6.92 3dhuA1 ASN 294 HD22 -0.08 0.41 0.12 -0.04 7.74 8.15 3dhuA1 LEU 295 H 0.09 0.70 -0.04 -0.55 8.37 8.58 3dhuA1 LEU 295 HA 0.17 0.00 0.60 -0.75 4.35 4.37 3dhuA1 LEU 295 HB2 0.06 0.15 0.12 -0.04 1.64 1.93 3dhuA1 LEU 295 HB3 0.10 0.00 -0.05 -0.04 1.64 1.66 3dhuA1 LEU 295 HG 0.07 -0.04 0.04 -0.04 1.64 1.68 3dhuA1 LEU 295 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3dhuA1 LEU 295 HD23 0.15 -0.02 -0.01 -0.04 0.89 0.96 3dhuA1 THR 296 H 0.14 0.56 -0.20 -0.55 8.28 8.24 3dhuA1 THR 296 HA 0.12 0.08 0.49 -0.75 4.39 4.32 3dhuA1 THR 296 HB 0.19 0.08 0.09 -0.04 4.32 4.64 3dhuA1 THR 296 HG23 0.15 -0.03 -0.09 -0.04 1.22 1.21 3dhuA1 TRP 297 H 0.38 0.30 -0.36 -0.55 7.97 7.74 3dhuA1 TRP 297 HA 0.11 0.02 0.36 -0.75 4.62 4.35 3dhuA1 TRP 297 HB2 0.14 0.03 0.09 -0.04 3.23 3.45 3dhuA1 TRP 297 HB3 0.06 0.16 0.17 -0.04 3.23 3.59 3dhuA1 TRP 297 HD1 -0.10 0.02 -0.07 -0.04 7.22 7.03 3dhuA1 TRP 297 HE1 0.38 -0.06 -0.07 -0.04 10.20 10.41 3dhuA1 TRP 297 HE3 0.11 0.03 -0.03 -0.04 7.59 7.66 3dhuA1 TRP 297 HZ2 -0.09 -0.05 -0.08 -0.04 7.44 7.19 3dhuA1 TRP 297 HZ3 0.02 0.01 -0.09 -0.04 7.13 7.03 3dhuA1 TRP 297 HH2 -0.09 -0.03 -0.07 -0.04 7.19 6.97 3dhuA1 ILE 298 H 0.16 0.42 -0.13 -0.55 8.25 8.15 3dhuA1 ILE 298 HA -0.36 0.05 0.55 -0.75 4.18 3.67 3dhuA1 ILE 298 HB -0.18 -0.02 -0.16 -0.04 1.89 1.49 3dhuA1 ILE 298 HG12 0.12 0.05 0.14 -0.04 1.49 1.75 3dhuA1 ILE 298 HG13 0.07 0.16 -0.17 -0.04 1.21 1.23 3dhuA1 ILE 298 HG23 -0.15 -0.03 -0.18 -0.04 0.93 0.53 3dhuA1 ILE 298 HD13 0.00 -0.05 -0.02 -0.04 0.88 0.77 3dhuA1 PHE 299 H 0.28 0.30 -0.41 -0.55 8.34 7.95 3dhuA1 PHE 299 HA -0.07 0.15 0.63 -0.75 4.62 4.58 3dhuA1 PHE 299 HB2 0.01 0.03 0.11 -0.04 3.15 3.27 3dhuA1 PHE 299 HB3 -0.01 0.02 -0.09 -0.04 3.06 2.94 3dhuA1 PHE 299 HD2 -0.02 0.16 -0.05 -0.04 7.28 7.33 3dhuA1 PHE 299 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.16 3dhuA1 PHE 299 HZ -0.00 -0.05 -0.11 -0.04 7.32 7.11 3dhuA1 MET 300 H 0.11 0.27 -0.14 -0.55 8.47 8.17 3dhuA1 MET 300 HA 0.12 0.21 0.57 -0.75 4.52 4.67 3dhuA1 MET 300 HB2 0.19 0.02 0.05 -0.04 2.15 2.36 3dhuA1 MET 300 HB3 0.21 -0.12 -0.02 -0.04 2.03 2.06 3dhuA1 MET 300 HG2 0.15 0.06 -0.06 -0.04 2.63 2.75 3dhuA1 MET 300 HG3 0.16 -0.17 -0.08 -0.04 2.56 2.42 3dhuA1 MET 300 HE3 0.08 0.02 -0.26 -0.04 2.10 1.91 3dhuA1 GLN 301 H -0.23 0.27 -0.17 -0.55 8.47 7.80 3dhuA1 GLN 301 HA -0.04 -0.07 0.46 -0.75 4.36 3.96 3dhuA1 GLN 301 HB2 -0.41 0.07 -0.13 -0.04 2.15 1.64 3dhuA1 GLN 301 HB3 -0.31 -0.01 -0.11 -0.04 2.02 1.55 3dhuA1 GLN 301 HG2 -0.87 -0.09 -0.01 -0.04 2.40 1.39 3dhuA1 GLN 301 HG3 -1.30 0.22 0.05 -0.04 2.39 1.32 3dhuA1 GLN 301 HE21 -0.85 -0.14 -0.14 -0.04 6.97 5.79 3dhuA1 GLN 301 HE22 -1.71 0.24 -0.37 -0.04 7.69 5.81 3dhuA1 ARG 302 H -0.66 -0.03 0.08 -0.55 8.46 7.30 3dhuA1 ARG 302 HA -0.28 0.25 0.51 -0.75 4.34 4.06 3dhuA1 ARG 302 HB2 -1.85 -0.08 0.14 -0.04 1.90 0.08 3dhuA1 ARG 302 HB3 -0.54 -0.13 0.13 -0.04 1.80 1.23 3dhuA1 ARG 302 HG2 -0.35 0.09 0.03 -0.04 1.67 1.40 3dhuA1 ARG 302 HG3 -0.37 0.08 0.04 -0.04 1.67 1.38 3dhuA1 ARG 302 HD2 -0.59 -0.13 -0.06 -0.04 3.22 2.39 3dhuA1 ARG 302 HD3 -0.37 0.12 -0.01 -0.04 3.22 2.92 3dhuA1 GLY 303 H -0.23 0.44 0.33 -0.55 8.43 8.43 3dhuA1 GLY 303 HA2 -0.26 -0.10 0.34 -0.51 4.01 3.48 3dhuA1 GLY 303 HA3 -0.22 0.11 0.78 -0.51 4.01 4.17 3dhuA1 ILE 304 H -0.18 0.52 0.25 -0.55 8.25 8.29 3dhuA1 ILE 304 HA -0.20 0.45 0.95 -0.75 4.18 4.61 3dhuA1 ILE 304 HB -0.14 0.10 -0.25 -0.04 1.89 1.56 3dhuA1 ILE 304 HG12 -0.15 -0.09 -0.30 -0.04 1.49 0.92 3dhuA1 ILE 304 HG13 -0.14 0.33 -0.24 -0.04 1.21 1.12 3dhuA1 ILE 304 HG23 -0.14 -0.07 -0.15 -0.04 0.93 0.53 3dhuA1 ILE 304 HD13 -0.09 -0.06 -0.18 -0.04 0.88 0.51 3dhuA1 PRO 305 HA -0.25 0.16 0.70 -0.51 4.44 4.53 3dhuA1 PRO 305 HB2 -0.69 -0.10 -0.15 -0.04 2.28 1.29 3dhuA1 PRO 305 HB3 -0.68 0.08 -0.20 -0.04 2.02 1.18 3dhuA1 PRO 305 HG2 -0.75 -0.11 0.18 -0.04 2.03 1.30 3dhuA1 PRO 305 HG3 -1.76 0.06 0.06 -0.04 2.03 0.36 3dhuA1 PRO 305 HD2 -0.31 0.49 0.39 -0.04 3.68 4.21 3dhuA1 PRO 305 HD3 -0.38 0.33 0.19 -0.04 3.65 3.74 3dhuA1 LEU 306 H -0.11 0.54 0.38 -0.55 8.37 8.64 3dhuA1 LEU 306 HA -0.04 0.27 0.99 -0.75 4.35 4.82 3dhuA1 LEU 306 HB2 -0.11 -0.00 -0.04 -0.04 1.64 1.45 3dhuA1 LEU 306 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 3dhuA1 LEU 306 HG 0.01 -0.09 -0.53 -0.04 1.64 0.99 3dhuA1 LEU 306 HD13 0.13 0.02 -0.17 -0.04 0.93 0.86 3dhuA1 LEU 306 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.60 3dhuA1 ILE 307 H 0.06 0.83 0.33 -0.55 8.25 8.92 3dhuA1 ILE 307 HA 0.08 0.08 0.80 -0.75 4.18 4.38 3dhuA1 ILE 307 HB 0.28 0.04 0.12 -0.04 1.89 2.29 3dhuA1 ILE 307 HG12 0.11 0.08 -0.33 -0.04 1.49 1.31 3dhuA1 ILE 307 HG13 0.21 0.06 -0.12 -0.04 1.21 1.32 3dhuA1 ILE 307 HG23 0.16 -0.03 -0.17 -0.04 0.93 0.85 3dhuA1 ILE 307 HD13 0.22 0.01 -0.05 -0.04 0.88 1.02 3dhuA1 TYR 308 H 0.10 0.14 0.03 -0.55 8.29 8.01 3dhuA1 TYR 308 HA -0.29 0.09 0.79 -0.75 4.56 4.40 3dhuA1 TYR 308 HB2 -0.10 0.02 -0.11 -0.04 3.06 2.83 3dhuA1 TYR 308 HB3 -0.06 -0.02 -0.05 -0.04 2.98 2.81 3dhuA1 TYR 308 HD2 -0.16 0.01 -0.10 -0.04 7.15 6.86 3dhuA1 TYR 308 HE2 -0.08 0.03 -0.15 -0.04 6.85 6.61 3dhuA1 ASN 309 H -0.65 0.65 0.30 -0.55 8.53 8.28 3dhuA1 ASN 309 HA -0.38 -0.05 0.32 -0.75 4.76 3.89 3dhuA1 ASN 309 HB2 0.06 0.03 0.06 -0.04 2.88 2.99 3dhuA1 ASN 309 HB3 -0.30 0.08 0.17 -0.04 2.79 2.70 3dhuA1 ASN 309 HD21 -0.84 -0.01 0.01 -0.04 7.03 6.15 3dhuA1 ASN 309 HD22 -1.19 -0.05 0.08 -0.04 7.74 6.54 3dhuA1 GLY 310 H 0.00 0.09 0.16 -0.55 8.43 8.14 3dhuA1 GLY 310 HA2 0.10 0.06 0.37 -0.51 4.01 4.04 3dhuA1 GLY 310 HA3 -0.04 0.29 0.69 -0.51 4.01 4.44 3dhuA1 GLN 311 H -0.06 0.75 -0.16 -0.55 8.47 8.46 3dhuA1 GLN 311 HA 0.05 0.06 0.48 -0.75 4.36 4.20 3dhuA1 GLN 311 HB2 0.07 0.04 0.11 -0.04 2.15 2.32 3dhuA1 GLN 311 HB3 0.04 0.03 0.11 -0.04 2.02 2.17 3dhuA1 GLN 311 HG2 0.06 0.04 -0.09 -0.04 2.40 2.37 3dhuA1 GLN 311 HG3 0.07 -0.07 0.08 -0.04 2.39 2.43 3dhuA1 GLN 311 HE21 0.07 0.02 0.09 -0.04 6.97 7.11 3dhuA1 GLN 311 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 3dhuA1 GLU 312 H -0.09 0.08 -0.23 -0.55 8.60 7.81 3dhuA1 GLU 312 HA -0.07 0.14 0.34 -0.75 4.29 3.94 3dhuA1 GLU 312 HB2 -0.26 0.01 0.03 -0.04 2.09 1.83 3dhuA1 GLU 312 HB3 -0.11 0.06 0.01 -0.04 1.99 1.91 3dhuA1 GLU 312 HG2 -1.52 0.07 -0.32 -0.04 2.34 0.53 3dhuA1 GLU 312 HG3 -0.72 0.08 -0.07 -0.04 2.34 1.59 3dhuA1 PHE 313 H -0.03 0.29 -0.59 -0.55 8.34 7.46 3dhuA1 PHE 313 HA 0.02 0.24 0.87 -0.75 4.62 5.00 3dhuA1 PHE 313 HB2 -0.01 0.10 0.13 -0.04 3.15 3.32 3dhuA1 PHE 313 HB3 -0.02 -0.02 0.29 -0.04 3.06 3.28 3dhuA1 PHE 313 HD2 -0.02 0.08 0.10 -0.04 7.28 7.39 3dhuA1 PHE 313 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 3dhuA1 PHE 313 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 3dhuA1 LEU 314 H 0.09 0.33 -0.35 -0.55 8.37 7.89 3dhuA1 LEU 314 HA 0.10 0.04 0.25 -0.75 4.35 3.98 3dhuA1 LEU 314 HB2 0.18 0.03 -0.36 -0.04 1.64 1.45 3dhuA1 LEU 314 HB3 0.12 0.04 -0.04 -0.04 1.64 1.73 3dhuA1 LEU 314 HG 0.11 -0.12 -0.60 -0.04 1.64 1.00 3dhuA1 LEU 314 HD13 0.09 0.02 -0.23 -0.04 0.93 0.77 3dhuA1 LEU 314 HD23 0.06 0.04 -0.11 -0.04 0.89 0.84 3dhuA1 ALA 315 H 0.14 0.31 -0.07 -0.55 8.40 8.23 3dhuA1 ALA 315 HA 0.29 0.15 0.41 -0.75 4.34 4.44 3dhuA1 ALA 315 HB3 0.11 -0.02 0.04 -0.04 1.41 1.49 3dhuA1 GLU 316 H 0.21 0.07 0.15 -0.55 8.60 8.48 3dhuA1 GLU 316 HA 0.07 0.14 0.68 -0.75 4.29 4.43 3dhuA1 GLU 316 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 3dhuA1 GLU 316 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 3dhuA1 GLU 316 HG2 -0.02 0.32 -0.03 -0.04 2.34 2.57 3dhuA1 GLU 316 HG3 -0.08 0.12 -0.28 -0.04 2.34 2.06 3dhuA1 HIS 317 H 0.21 0.04 0.05 -0.55 8.41 8.18 3dhuA1 HIS 317 HA 0.08 0.14 0.71 -0.75 4.63 4.81 3dhuA1 HIS 317 HB2 0.07 0.01 -0.04 -0.04 3.26 3.26 3dhuA1 HIS 317 HB3 0.07 -0.01 0.05 -0.04 3.20 3.27 3dhuA1 HIS 317 HD2 0.05 0.01 -0.31 -0.04 6.97 6.67 3dhuA1 HIS 317 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.69 3dhuA1 GLN 318 H -0.28 0.14 0.09 -0.55 8.47 7.87 3dhuA1 GLN 318 HA 0.01 0.15 0.53 -0.75 4.36 4.30 3dhuA1 GLN 318 HB2 -0.02 -0.13 0.03 -0.04 2.15 2.00 3dhuA1 GLN 318 HB3 -0.12 -0.07 0.07 -0.04 2.02 1.86 3dhuA1 GLN 318 HG2 -0.00 0.15 -0.26 -0.04 2.40 2.24 3dhuA1 GLN 318 HG3 0.02 0.26 -0.14 -0.04 2.39 2.49 3dhuA1 GLN 318 HE21 0.01 -0.01 -0.32 -0.04 6.97 6.60 3dhuA1 GLN 318 HE22 -0.02 0.20 -0.22 -0.04 7.69 7.61 3dhuA1 PRO 319 HA 0.09 -0.01 0.36 -0.51 4.44 4.38 3dhuA1 PRO 319 HB2 0.29 -0.03 -0.00 -0.04 2.28 2.49 3dhuA1 PRO 319 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 3dhuA1 PRO 319 HG2 0.14 -0.06 0.04 -0.04 2.03 2.11 3dhuA1 PRO 319 HG3 0.08 0.09 0.05 -0.04 2.03 2.21 3dhuA1 PRO 319 HD2 0.31 0.03 0.15 -0.04 3.68 4.13 3dhuA1 PRO 319 HD3 0.12 0.37 0.34 -0.04 3.65 4.44 3dhuA1 SER 320 H 0.13 0.08 0.15 -0.55 8.46 8.27 3dhuA1 SER 320 HA 0.05 0.08 0.55 -0.75 4.49 4.42 3dhuA1 SER 320 HB2 0.14 0.08 0.12 -0.04 3.95 4.25 3dhuA1 SER 320 HB3 0.11 0.20 0.07 -0.04 3.93 4.27 3dhuA1 LEU 321 H -0.30 0.12 0.13 -0.55 8.37 7.78 3dhuA1 LEU 321 HA 0.19 0.22 0.77 -0.75 4.35 4.78 3dhuA1 LEU 321 HB2 -1.24 -0.03 0.03 -0.04 1.64 0.37 3dhuA1 LEU 321 HB3 -0.33 -0.08 0.10 -0.04 1.64 1.29 3dhuA1 LEU 321 HG -0.18 0.08 -0.02 -0.04 1.64 1.47 3dhuA1 LEU 321 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 3dhuA1 LEU 321 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 3dhuA1 PHE 322 H 0.00 -0.06 -0.19 -0.55 8.34 7.53 3dhuA1 PHE 322 HA 0.09 0.29 0.22 -0.75 4.62 4.46 3dhuA1 PHE 322 HB2 0.07 -0.02 -0.05 -0.04 3.15 3.10 3dhuA1 PHE 322 HB3 0.06 0.11 -0.24 -0.04 3.06 2.95 3dhuA1 PHE 322 HD2 0.07 0.04 -0.14 -0.04 7.28 7.21 3dhuA1 PHE 322 HE2 0.05 0.01 -0.05 -0.04 7.38 7.36 3dhuA1 PHE 322 HZ 0.05 0.03 -0.06 -0.04 7.32 7.30 3dhuA1 ASP 323 H 0.16 0.08 -0.01 -0.55 8.40 8.09 3dhuA1 ASP 323 HA 0.09 0.03 0.90 -0.75 4.63 4.90 3dhuA1 ASP 323 HB2 0.10 0.06 0.01 -0.04 2.71 2.84 3dhuA1 ASP 323 HB3 0.07 0.08 0.11 -0.04 2.70 2.92 3dhuA1 ARG 324 H 0.03 0.09 0.11 -0.55 8.46 8.14 3dhuA1 ARG 324 HA -0.05 0.06 0.34 -0.75 4.34 3.94 3dhuA1 ARG 324 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 3dhuA1 ARG 324 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 3dhuA1 ARG 324 HG2 -0.04 -0.10 -0.02 -0.04 1.67 1.46 3dhuA1 ARG 324 HG3 -0.05 0.06 0.04 -0.04 1.67 1.67 3dhuA1 ARG 324 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 3dhuA1 ARG 324 HD3 -0.03 0.12 0.03 -0.04 3.22 3.30 3dhuA1 ASP 325 H -0.10 0.14 0.01 -0.55 8.40 7.90 3dhuA1 ASP 325 HA 0.01 0.14 0.64 -0.75 4.63 4.66 3dhuA1 ASP 325 HB2 0.06 0.12 -0.20 -0.04 2.71 2.65 3dhuA1 ASP 325 HB3 0.03 -0.01 0.19 -0.04 2.70 2.87 3dhuA1 THR 326 H -0.05 0.10 -0.02 -0.55 8.28 7.77 3dhuA1 THR 326 HA -0.10 0.14 0.39 -0.75 4.39 4.07 3dhuA1 THR 326 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 3dhuA1 THR 326 HG23 -0.07 -0.04 -0.19 -0.04 1.22 0.89 3dhuA1 MET 327 H -0.09 0.63 0.24 -0.55 8.47 8.70 3dhuA1 MET 327 HA -0.01 0.14 0.60 -0.75 4.52 4.51 3dhuA1 MET 327 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 3dhuA1 MET 327 HB3 -0.05 0.05 0.06 -0.04 2.03 2.05 3dhuA1 MET 327 HG2 -0.14 0.20 -0.02 -0.04 2.63 2.63 3dhuA1 MET 327 HG3 -0.10 -0.04 -0.16 -0.04 2.56 2.22 3dhuA1 MET 327 HE3 -0.11 -0.02 -0.15 -0.04 2.10 1.79 3dhuA1 VAL 328 H -0.08 0.08 -0.29 -0.55 8.24 7.40 3dhuA1 VAL 328 HA -0.13 0.14 0.28 -0.75 4.13 3.66 3dhuA1 VAL 328 HB -0.08 -0.03 0.02 -0.04 2.12 1.98 3dhuA1 VAL 328 HG13 -0.11 0.01 -0.09 -0.04 0.97 0.74 3dhuA1 VAL 328 HG23 -0.12 -0.00 -0.06 -0.04 0.95 0.73 3dhuA1 ALA 329 H -0.07 0.10 -0.15 -0.55 8.40 7.73 3dhuA1 ALA 329 HA -0.12 0.15 0.60 -0.75 4.34 4.22 3dhuA1 ALA 329 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 3dhuA1 ASP 330 H -0.05 0.21 -0.62 -0.55 8.40 7.39 3dhuA1 ASP 330 HA 0.00 0.13 0.64 -0.75 4.63 4.64 3dhuA1 ASP 330 HB2 0.07 -0.02 0.06 -0.04 2.71 2.78 3dhuA1 ASP 330 HB3 0.05 0.16 0.21 -0.04 2.70 3.09 3dhuA1 ARG 331 H -0.33 0.48 -0.41 -0.55 8.46 7.65 3dhuA1 ARG 331 HA 0.01 0.21 0.76 -0.75 4.34 4.57 3dhuA1 ARG 331 HB2 -0.23 -0.01 0.07 -0.04 1.90 1.68 3dhuA1 ARG 331 HB3 -0.17 -0.01 0.12 -0.04 1.80 1.69 3dhuA1 ARG 331 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3dhuA1 ARG 331 HG3 -0.15 0.06 -0.39 -0.04 1.67 1.16 3dhuA1 ARG 331 HD2 -0.37 -0.01 0.05 -0.04 3.22 2.85 3dhuA1 ARG 331 HD3 -0.97 -0.07 0.03 -0.04 3.22 2.17 3dhuA1 HIS 332 H 0.12 0.71 0.25 -0.55 8.41 8.95 3dhuA1 HIS 332 HA 0.03 0.13 0.83 -0.75 4.63 4.87 3dhuA1 HIS 332 HB2 0.07 0.17 0.01 -0.04 3.26 3.47 3dhuA1 HIS 332 HB3 0.06 -0.06 0.14 -0.04 3.20 3.28 3dhuA1 HIS 332 HD2 0.07 0.13 -0.30 -0.04 6.97 6.83 3dhuA1 HIS 332 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 3dhuA1 GLY 333 H 0.10 0.33 0.20 -0.55 8.43 8.52 3dhuA1 GLY 333 HA2 0.08 0.05 0.29 -0.51 4.01 3.91 3dhuA1 GLY 333 HA3 0.11 0.07 0.45 -0.51 4.01 4.13 3dhuA1 ASP 334 H 0.10 0.25 0.06 -0.55 8.40 8.26 3dhuA1 ASP 334 HA 0.23 0.26 0.89 -0.75 4.63 5.25 3dhuA1 ASP 334 HB2 0.18 0.08 -0.19 -0.04 2.71 2.74 3dhuA1 ASP 334 HB3 0.11 0.00 0.13 -0.04 2.70 2.90 3dhuA1 VAL 335 H 0.03 0.64 0.19 -0.55 8.24 8.55 3dhuA1 VAL 335 HA 0.02 0.22 0.98 -0.75 4.13 4.60 3dhuA1 VAL 335 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 3dhuA1 VAL 335 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 3dhuA1 VAL 335 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 3dhuA1 THR 336 H 0.00 0.12 -0.05 -0.55 8.28 7.80 3dhuA1 THR 336 HA -0.07 0.05 0.55 -0.75 4.39 4.17 3dhuA1 THR 336 HB 0.02 0.03 0.09 -0.04 4.32 4.42 3dhuA1 THR 336 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 3dhuA1 PRO 337 HA -0.02 0.12 0.33 -0.51 4.44 4.36 3dhuA1 PRO 337 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 3dhuA1 PRO 337 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 3dhuA1 PRO 337 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 3dhuA1 PRO 337 HG3 0.01 0.06 0.03 -0.04 2.03 2.10 3dhuA1 PRO 337 HD2 0.02 0.09 -0.14 -0.04 3.68 3.60 3dhuA1 PRO 337 HD3 0.02 0.05 0.05 -0.04 3.65 3.74 3dhuA1 LEU 338 H -0.02 0.07 -0.37 -0.55 8.37 7.50 3dhuA1 LEU 338 HA -0.04 0.10 0.45 -0.75 4.35 4.10 3dhuA1 LEU 338 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.64 3dhuA1 LEU 338 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 3dhuA1 LEU 338 HG -0.10 0.04 -0.35 -0.04 1.64 1.19 3dhuA1 LEU 338 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 3dhuA1 LEU 338 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 3dhuA1 ILE 339 H -0.06 0.48 0.00 -0.55 8.25 8.12 3dhuA1 ILE 339 HA -0.29 0.01 0.39 -0.75 4.18 3.54 3dhuA1 ILE 339 HB -0.04 0.03 0.20 -0.04 1.89 2.04 3dhuA1 ILE 339 HG12 0.05 0.01 -0.02 -0.04 1.49 1.49 3dhuA1 ILE 339 HG13 -0.03 -0.00 0.03 -0.04 1.21 1.17 3dhuA1 ILE 339 HG23 0.08 0.06 -0.14 -0.04 0.93 0.88 3dhuA1 ILE 339 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.72 3dhuA1 GLN 340 H -0.06 0.55 0.00 -0.55 8.47 8.41 3dhuA1 GLN 340 HA -0.04 0.20 0.47 -0.75 4.36 4.23 3dhuA1 GLN 340 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 3dhuA1 GLN 340 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.92 3dhuA1 GLN 340 HG2 -0.03 0.25 0.11 -0.04 2.40 2.69 3dhuA1 GLN 340 HG3 -0.04 0.02 0.09 -0.04 2.39 2.42 3dhuA1 GLN 340 HE21 -0.01 -0.15 -0.10 -0.04 6.97 6.67 3dhuA1 GLN 340 HE22 -0.03 0.47 -0.19 -0.04 7.69 7.90 3dhuA1 LYS 341 H -0.08 0.44 -0.24 -0.55 8.42 7.99 3dhuA1 LYS 341 HA -0.05 0.01 0.50 -0.75 4.32 4.03 3dhuA1 LYS 341 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 3dhuA1 LYS 341 HB3 -0.06 0.08 0.25 -0.04 1.79 2.02 3dhuA1 LYS 341 HG2 -0.02 0.13 0.09 -0.04 1.46 1.62 3dhuA1 LYS 341 HG3 -0.04 -0.06 -0.16 -0.04 1.46 1.16 3dhuA1 LYS 341 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 3dhuA1 LYS 341 HD3 -0.02 -0.07 0.10 -0.04 1.68 1.65 3dhuA1 LYS 341 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.86 3dhuA1 LYS 341 HE3 0.01 0.12 -0.18 -0.04 2.99 2.89 3dhuA1 LEU 342 H -0.23 0.60 -0.00 -0.55 8.37 8.19 3dhuA1 LEU 342 HA -0.18 -0.03 0.52 -0.75 4.35 3.90 3dhuA1 LEU 342 HB2 -0.92 0.11 0.16 -0.04 1.64 0.94 3dhuA1 LEU 342 HB3 -1.27 0.01 -0.04 -0.04 1.64 0.30 3dhuA1 LEU 342 HG -0.24 0.05 0.01 -0.04 1.64 1.42 3dhuA1 LEU 342 HD13 -0.38 -0.01 -0.23 -0.04 0.93 0.26 3dhuA1 LEU 342 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 3dhuA1 VAL 343 H -0.19 0.59 -0.18 -0.55 8.24 7.91 3dhuA1 VAL 343 HA 0.16 0.05 0.42 -0.75 4.13 4.01 3dhuA1 VAL 343 HB -0.01 0.11 0.22 -0.04 2.12 2.40 3dhuA1 VAL 343 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.93 3dhuA1 VAL 343 HG23 0.17 0.04 0.01 -0.04 0.95 1.13 3dhuA1 THR 344 H -0.04 0.36 -0.23 -0.55 8.28 7.82 3dhuA1 THR 344 HA -0.01 0.05 0.26 -0.75 4.39 3.94 3dhuA1 THR 344 HB -0.01 -0.09 0.05 -0.04 4.32 4.23 3dhuA1 THR 344 HG23 -0.02 0.08 0.06 -0.04 1.22 1.31 3dhuA1 ILE 345 H -0.03 0.38 -0.20 -0.55 8.25 7.85 3dhuA1 ILE 345 HA -0.01 -0.04 0.59 -0.75 4.18 3.97 3dhuA1 ILE 345 HB -0.01 0.14 0.13 -0.04 1.89 2.11 3dhuA1 ILE 345 HG12 0.01 -0.12 -0.02 -0.04 1.49 1.32 3dhuA1 ILE 345 HG13 -0.01 0.14 0.06 -0.04 1.21 1.36 3dhuA1 ILE 345 HG23 0.01 -0.04 -0.10 -0.04 0.93 0.76 3dhuA1 ILE 345 HD13 0.00 0.00 -0.21 -0.04 0.88 0.63 3dhuA1 LYS 346 H 0.03 0.70 -0.02 -0.55 8.42 8.58 3dhuA1 LYS 346 HA -0.01 0.00 0.36 -0.75 4.32 3.92 3dhuA1 LYS 346 HB2 0.30 -0.06 0.08 -0.04 1.87 2.14 3dhuA1 LYS 346 HB3 0.14 0.06 0.08 -0.04 1.79 2.04 3dhuA1 LYS 346 HG2 0.06 -0.04 -0.10 -0.04 1.46 1.34 3dhuA1 LYS 346 HG3 -0.01 -0.04 -0.23 -0.04 1.46 1.14 3dhuA1 LYS 346 HD2 -0.07 -0.03 0.24 -0.04 1.69 1.79 3dhuA1 LYS 346 HD3 0.07 -0.02 0.13 -0.04 1.68 1.83 3dhuA1 LYS 346 HE2 -0.20 -0.22 0.16 -0.04 2.99 2.68 3dhuA1 LYS 346 HE3 -0.13 0.06 0.12 -0.04 2.99 3.00 3dhuA1 GLN 347 H -0.00 0.23 -0.56 -0.55 8.47 7.59 3dhuA1 GLN 347 HA -0.03 0.14 0.52 -0.75 4.36 4.24 3dhuA1 GLN 347 HB2 -0.01 0.16 0.09 -0.04 2.15 2.35 3dhuA1 GLN 347 HB3 -0.02 -0.16 0.03 -0.04 2.02 1.83 3dhuA1 GLN 347 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 3dhuA1 GLN 347 HG3 0.00 0.18 0.05 -0.04 2.39 2.58 3dhuA1 GLN 347 HE21 -0.01 -0.09 -0.04 -0.04 6.97 6.80 3dhuA1 GLN 347 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 3dhuA1 LEU 348 H -0.04 0.52 -0.26 -0.55 8.37 8.04 3dhuA1 LEU 348 HA -0.04 0.01 0.41 -0.75 4.35 3.98 3dhuA1 LEU 348 HB2 -0.07 0.13 0.14 -0.04 1.64 1.79 3dhuA1 LEU 348 HB3 -0.06 -0.22 0.07 -0.04 1.64 1.40 3dhuA1 LEU 348 HG -0.03 0.24 0.21 -0.04 1.64 2.03 3dhuA1 LEU 348 HD13 -0.01 -0.04 0.06 -0.04 0.93 0.89 3dhuA1 LEU 348 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 3dhuA1 PRO 349 HA -0.07 0.16 0.39 -0.51 4.44 4.42 3dhuA1 PRO 349 HB2 -0.04 -0.03 -0.05 -0.04 2.28 2.12 3dhuA1 PRO 349 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 3dhuA1 PRO 349 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.02 3dhuA1 PRO 349 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 3dhuA1 PRO 349 HD2 -0.04 0.01 0.20 -0.04 3.68 3.81 3dhuA1 PRO 349 HD3 -0.04 0.22 0.24 -0.04 3.65 4.04 3dhuA1 LEU 350 H -0.08 0.09 -0.32 -0.55 8.37 7.51 3dhuA1 LEU 350 HA -0.06 -0.00 0.26 -0.75 4.35 3.79 3dhuA1 LEU 350 HB2 -0.10 0.02 -0.03 -0.04 1.64 1.49 3dhuA1 LEU 350 HB3 -0.09 0.03 -0.10 -0.04 1.64 1.44 3dhuA1 LEU 350 HG -0.05 -0.01 -0.09 -0.04 1.64 1.44 3dhuA1 LEU 350 HD13 -0.07 -0.02 -0.24 -0.04 0.93 0.56 3dhuA1 LEU 350 HD23 -0.02 0.04 -0.22 -0.04 0.89 0.64 3dhuA1 LEU 351 H -0.23 0.43 -0.46 -0.55 8.37 7.58 3dhuA1 LEU 351 HA -1.04 -0.01 0.37 -0.75 4.35 2.91 3dhuA1 LEU 351 HB2 -0.21 0.29 0.06 -0.04 1.64 1.75 3dhuA1 LEU 351 HB3 -0.26 0.21 0.04 -0.04 1.64 1.58 3dhuA1 LEU 351 HG -0.15 0.13 0.14 -0.04 1.64 1.72 3dhuA1 LEU 351 HD13 -0.40 -0.01 0.05 -0.04 0.93 0.53 3dhuA1 LEU 351 HD23 -0.25 -0.08 -0.10 -0.04 0.89 0.42 3dhuA1 ARG 352 H -0.14 0.34 -0.34 -0.55 8.46 7.76 3dhuA1 ARG 352 HA -0.10 0.19 0.72 -0.75 4.34 4.39 3dhuA1 ARG 352 HB2 -0.06 0.03 -0.03 -0.04 1.90 1.80 3dhuA1 ARG 352 HB3 -0.06 -0.14 0.06 -0.04 1.80 1.62 3dhuA1 ARG 352 HG2 -0.09 0.18 -0.12 -0.04 1.67 1.60 3dhuA1 ARG 352 HG3 -0.09 0.06 -0.06 -0.04 1.67 1.55 3dhuA1 ARG 352 HD2 -0.05 -0.13 -0.22 -0.04 3.22 2.78 3dhuA1 ARG 352 HD3 -0.06 -0.01 -0.12 -0.04 3.22 3.00 3dhuA1 ALA 353 H -0.03 0.50 -0.37 -0.55 8.40 7.96 3dhuA1 ALA 353 HA 0.02 -0.11 0.28 -0.75 4.34 3.77 3dhuA1 ALA 353 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.47 3dhuA1 ALA 354 H 0.03 0.00 0.22 -0.55 8.40 8.11 3dhuA1 ALA 354 HA 0.03 0.22 0.45 -0.75 4.34 4.29 3dhuA1 ALA 354 HB3 0.02 -0.03 0.16 -0.04 1.41 1.51 3dhuA1 ASP 355 H 0.05 0.08 0.01 -0.55 8.40 7.99 3dhuA1 ASP 355 HA 0.03 0.07 0.60 -0.75 4.63 4.59 3dhuA1 ASP 355 HB2 0.02 -0.07 0.16 -0.04 2.71 2.78 3dhuA1 ASP 355 HB3 0.03 0.09 0.34 -0.04 2.70 3.12 3dhuA1 TYR 356 H 0.09 0.34 0.30 -0.55 8.29 8.47 3dhuA1 TYR 356 HA -0.34 0.35 1.09 -0.75 4.56 4.91 3dhuA1 TYR 356 HB2 -0.25 0.16 -0.04 -0.04 3.06 2.89 3dhuA1 TYR 356 HB3 -0.11 0.02 0.17 -0.04 2.98 3.02 3dhuA1 TYR 356 HD2 -0.84 0.04 -0.02 -0.04 7.15 6.29 3dhuA1 TYR 356 HE2 -0.22 0.05 -0.02 -0.04 6.85 6.62 3dhuA1 GLN 357 H -0.47 0.65 0.39 -0.55 8.47 8.49 3dhuA1 GLN 357 HA -0.32 0.16 0.99 -0.75 4.36 4.44 3dhuA1 GLN 357 HB2 -0.20 -0.06 -0.00 -0.04 2.15 1.85 3dhuA1 GLN 357 HB3 -0.16 0.00 -0.01 -0.04 2.02 1.81 3dhuA1 GLN 357 HG2 -0.12 0.00 -0.37 -0.04 2.40 1.87 3dhuA1 GLN 357 HG3 -0.09 -0.05 -0.12 -0.04 2.39 2.09 3dhuA1 GLN 357 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 3dhuA1 GLN 357 HE22 -0.04 -0.04 -0.11 -0.04 7.69 7.46 3dhuA1 LEU 358 H -0.28 0.22 0.23 -0.55 8.37 7.99 3dhuA1 LEU 358 HA -0.23 0.32 1.04 -0.75 4.35 4.73 3dhuA1 LEU 358 HB2 -0.16 -0.03 0.10 -0.04 1.64 1.51 3dhuA1 LEU 358 HB3 -0.07 -0.05 -0.03 -0.04 1.64 1.46 3dhuA1 LEU 358 HG -0.58 0.03 -0.19 -0.04 1.64 0.86 3dhuA1 LEU 358 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 3dhuA1 LEU 358 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3dhuA1 ALA 359 H -0.09 0.63 0.34 -0.55 8.40 8.74 3dhuA1 ALA 359 HA -0.05 0.11 0.65 -0.75 4.34 4.29 3dhuA1 ALA 359 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 3dhuA1 VAL 360 H -0.02 0.18 0.14 -0.55 8.24 7.99 3dhuA1 VAL 360 HA -0.01 0.27 0.90 -0.75 4.13 4.54 3dhuA1 VAL 360 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 3dhuA1 VAL 360 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 3dhuA1 VAL 360 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.69 3dhuA1 VAL 361 H 0.05 0.77 0.10 -0.55 8.24 8.61 3dhuA1 VAL 361 HA 0.05 0.19 0.80 -0.75 4.13 4.42 3dhuA1 VAL 361 HB 0.14 -0.14 0.16 -0.04 2.12 2.24 3dhuA1 VAL 361 HG13 0.10 0.02 -0.27 -0.04 0.97 0.77 3dhuA1 VAL 361 HG23 0.27 0.05 -0.16 -0.04 0.95 1.07 3dhuA1 GLU 362 H 0.09 0.12 0.13 -0.55 8.60 8.39 3dhuA1 GLU 362 HA 0.03 0.02 0.28 -0.75 4.29 3.87 3dhuA1 GLU 362 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 3dhuA1 GLU 362 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 3dhuA1 GLU 362 HG2 -0.00 0.20 0.15 -0.04 2.34 2.65 3dhuA1 GLU 362 HG3 0.02 -0.01 0.11 -0.04 2.34 2.41 3dhuA1 GLU 363 H 0.02 0.14 0.18 -0.55 8.60 8.39 3dhuA1 GLU 363 HA 0.02 0.04 0.33 -0.75 4.29 3.92 3dhuA1 GLU 363 HB2 0.02 0.07 -0.26 -0.04 2.09 1.88 3dhuA1 GLU 363 HB3 0.02 0.02 0.14 -0.04 1.99 2.12 3dhuA1 GLU 363 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 3dhuA1 GLU 363 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.20 3dhuA1 GLY 364 H 0.03 0.40 -0.33 -0.55 8.43 7.99 3dhuA1 GLY 364 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 3dhuA1 GLY 364 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 3dhuA1 ILE 365 H 0.06 0.54 -0.39 -0.55 8.25 7.91 3dhuA1 ILE 365 HA 0.07 0.00 0.66 -0.75 4.18 4.16 3dhuA1 ILE 365 HB 0.14 -0.01 -0.11 -0.04 1.89 1.87 3dhuA1 ILE 365 HG12 0.10 -0.09 -0.13 -0.04 1.49 1.33 3dhuA1 ILE 365 HG13 0.07 -0.01 -0.12 -0.04 1.21 1.11 3dhuA1 ILE 365 HG23 0.25 0.00 -0.44 -0.04 0.93 0.69 3dhuA1 ILE 365 HD13 0.06 0.02 -0.19 -0.04 0.88 0.73 3dhuA1 VAL 366 H 0.03 0.51 0.29 -0.55 8.24 8.53 3dhuA1 VAL 366 HA -0.01 0.21 0.93 -0.75 4.13 4.51 3dhuA1 VAL 366 HB -0.13 0.01 0.20 -0.04 2.12 2.17 3dhuA1 VAL 366 HG13 0.11 0.00 -0.09 -0.04 0.97 0.95 3dhuA1 VAL 366 HG23 -0.29 -0.01 0.01 -0.04 0.95 0.62 3dhuA1 LYS 367 H -0.02 0.79 0.33 -0.55 8.42 8.97 3dhuA1 LYS 367 HA -0.23 0.31 1.10 -0.75 4.32 4.75 3dhuA1 LYS 367 HB2 -0.10 -0.09 -0.09 -0.04 1.87 1.55 3dhuA1 LYS 367 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 3dhuA1 LYS 367 HG2 -0.46 0.08 -0.33 -0.04 1.46 0.71 3dhuA1 LYS 367 HG3 -1.29 0.01 -0.12 -0.04 1.46 0.02 3dhuA1 LYS 367 HD2 -0.46 0.00 -0.13 -0.04 1.69 1.05 3dhuA1 LYS 367 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 3dhuA1 LYS 367 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 3dhuA1 LYS 367 HE3 -0.14 0.01 -0.19 -0.04 2.99 2.64 3dhuA1 ILE 368 H -0.14 0.66 0.32 -0.55 8.25 8.54 3dhuA1 ILE 368 HA -0.21 0.31 1.11 -0.75 4.18 4.63 3dhuA1 ILE 368 HB 0.05 -0.08 0.14 -0.04 1.89 1.96 3dhuA1 ILE 368 HG12 0.08 -0.01 -0.09 -0.04 1.49 1.44 3dhuA1 ILE 368 HG13 0.23 -0.08 -0.18 -0.04 1.21 1.14 3dhuA1 ILE 368 HG23 -0.03 0.06 -0.13 -0.04 0.93 0.79 3dhuA1 ILE 368 HD13 0.20 0.02 -0.20 -0.04 0.88 0.86 3dhuA1 THR 369 H -0.32 0.64 0.36 -0.55 8.28 8.41 3dhuA1 THR 369 HA -0.07 0.36 1.03 -0.75 4.39 4.96 3dhuA1 THR 369 HB -0.14 -0.07 0.03 -0.04 4.32 4.10 3dhuA1 THR 369 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 3dhuA1 TYR 370 H 0.17 0.52 0.35 -0.55 8.29 8.78 3dhuA1 TYR 370 HA 0.05 0.46 1.09 -0.75 4.56 5.40 3dhuA1 TYR 370 HB2 -0.02 -0.19 0.13 -0.04 3.06 2.94 3dhuA1 TYR 370 HB3 -0.01 0.14 0.03 -0.04 2.98 3.11 3dhuA1 TYR 370 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 3dhuA1 TYR 370 HE2 -0.09 0.11 -0.01 -0.04 6.85 6.82 3dhuA1 ARG 371 H 0.07 0.64 0.28 -0.55 8.46 8.89 3dhuA1 ARG 371 HA -0.02 0.21 1.11 -0.75 4.34 4.88 3dhuA1 ARG 371 HB2 0.00 -0.03 0.09 -0.04 1.90 1.93 3dhuA1 ARG 371 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 3dhuA1 ARG 371 HG2 -0.04 0.01 -0.08 -0.04 1.67 1.52 3dhuA1 ARG 371 HG3 -0.02 -0.01 -0.46 -0.04 1.67 1.14 3dhuA1 ARG 371 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.02 3dhuA1 ARG 371 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 3dhuA1 ALA 372 H -0.02 0.69 0.26 -0.55 8.40 8.78 3dhuA1 ALA 372 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 3dhuA1 ALA 372 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 3dhuA1 ALA 373 H -0.00 0.15 0.14 -0.55 8.40 8.14 3dhuA1 ALA 373 HA -0.00 0.02 0.38 -0.75 4.34 3.98 3dhuA1 ALA 373 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.37 3dhuA1 GLY 374 H -0.00 0.03 -0.12 -0.55 8.43 7.79 3dhuA1 GLY 374 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 3dhuA1 GLY 374 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 3dhuA1 GLU 375 H -0.03 0.49 -0.36 -0.55 8.60 8.16 3dhuA1 GLU 375 HA -0.07 0.11 0.95 -0.75 4.29 4.52 3dhuA1 GLU 375 HB2 -0.05 0.06 0.03 -0.04 2.09 2.09 3dhuA1 GLU 375 HB3 -0.07 -0.00 0.10 -0.04 1.99 1.98 3dhuA1 GLU 375 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 3dhuA1 GLU 375 HG3 -0.02 0.12 -0.12 -0.04 2.34 2.29 3dhuA1 ALA 376 H -0.35 0.71 0.44 -0.55 8.40 8.66 3dhuA1 ALA 376 HA -0.17 0.26 0.90 -0.75 4.34 4.58 3dhuA1 ALA 376 HB3 -0.60 -0.01 -0.03 -0.04 1.41 0.73 3dhuA1 LEU 377 H -0.06 0.63 0.36 -0.55 8.37 8.76 3dhuA1 LEU 377 HA -0.03 0.23 0.92 -0.75 4.35 4.72 3dhuA1 LEU 377 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.55 3dhuA1 LEU 377 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 3dhuA1 LEU 377 HG 0.09 -0.01 -0.34 -0.04 1.64 1.34 3dhuA1 LEU 377 HD13 0.07 -0.00 -0.21 -0.04 0.93 0.74 3dhuA1 LEU 377 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 3dhuA1 THR 378 H 0.14 0.59 0.28 -0.55 8.28 8.75 3dhuA1 THR 378 HA -0.13 0.44 1.16 -0.75 4.39 5.11 3dhuA1 THR 378 HB -0.18 -0.07 0.12 -0.04 4.32 4.14 3dhuA1 THR 378 HG23 -1.30 -0.00 -0.17 -0.04 1.22 -0.30 3dhuA1 ALA 379 H -0.15 0.66 0.30 -0.55 8.40 8.66 3dhuA1 ALA 379 HA 0.09 0.29 1.07 -0.75 4.34 5.04 3dhuA1 ALA 379 HB3 0.11 0.00 -0.00 -0.04 1.41 1.48 3dhuA1 TRP 380 H 0.45 0.69 0.28 -0.55 7.97 8.84 3dhuA1 TRP 380 HA 0.07 0.21 0.95 -0.75 4.62 5.10 3dhuA1 TRP 380 HB2 0.04 -0.03 0.22 -0.04 3.23 3.43 3dhuA1 TRP 380 HB3 0.04 -0.03 -0.06 -0.04 3.23 3.14 3dhuA1 TRP 380 HD1 0.02 -0.04 -0.13 -0.04 7.22 7.02 3dhuA1 TRP 380 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.09 3dhuA1 TRP 380 HE3 0.03 0.16 -0.05 -0.04 7.59 7.70 3dhuA1 TRP 380 HZ2 -0.04 0.06 -0.06 -0.04 7.44 7.36 3dhuA1 TRP 380 HZ3 -0.03 -0.00 -0.12 -0.04 7.13 6.93 3dhuA1 TRP 380 HH2 -0.13 -0.05 -0.10 -0.04 7.19 6.86 3dhuA1 ILE 381 H 0.18 0.86 0.22 -0.55 8.25 8.96 3dhuA1 ILE 381 HA 0.19 0.18 0.82 -0.75 4.18 4.61 3dhuA1 ILE 381 HB 0.21 -0.01 0.11 -0.04 1.89 2.15 3dhuA1 ILE 381 HG12 0.23 0.02 -0.25 -0.04 1.49 1.45 3dhuA1 ILE 381 HG13 0.21 -0.10 -0.58 -0.04 1.21 0.70 3dhuA1 ILE 381 HG23 0.21 -0.03 -0.14 -0.04 0.93 0.93 3dhuA1 ILE 381 HD13 0.41 0.01 -0.20 -0.04 0.88 1.06 3dhuA1 PRO 382 HA 0.09 0.07 0.63 -0.51 4.44 4.72 3dhuA1 PRO 382 HB2 0.08 -0.19 0.09 -0.04 2.28 2.22 3dhuA1 PRO 382 HB3 0.09 0.11 -0.03 -0.04 2.02 2.14 3dhuA1 PRO 382 HG2 0.10 0.13 -0.42 -0.04 2.03 1.80 3dhuA1 PRO 382 HG3 0.10 0.09 -0.30 -0.04 2.03 1.88 3dhuA1 PRO 382 HD2 0.14 0.11 -0.09 -0.04 3.68 3.80 3dhuA1 PRO 382 HD3 0.16 0.34 -0.12 -0.04 3.65 4.00 3dhuA1 LEU 383 H 0.08 0.31 0.10 -0.55 8.37 8.32 3dhuA1 LEU 383 HA 0.17 0.06 0.08 -0.75 4.35 3.91 3dhuA1 LEU 383 HB2 0.24 0.01 0.08 -0.04 1.64 1.92 3dhuA1 LEU 383 HB3 0.39 0.04 -0.02 -0.04 1.64 2.01 3dhuA1 LEU 383 HG -0.16 0.04 -0.02 -0.04 1.64 1.45 3dhuA1 LEU 383 HD13 -0.64 0.00 -0.00 -0.04 0.93 0.25 3dhuA1 LEU 383 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 3dhuA1 LYS 384 H 0.11 -0.04 -0.50 -0.55 8.42 7.44 3dhuA1 LYS 384 HA 0.02 0.22 0.69 -0.75 4.32 4.50 3dhuA1 LYS 384 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 3dhuA1 LYS 384 HB3 -0.09 0.04 0.13 -0.04 1.79 1.84 3dhuA1 LYS 384 HG2 0.07 -0.09 -0.07 -0.04 1.46 1.32 3dhuA1 LYS 384 HG3 -0.06 0.01 -0.00 -0.04 1.46 1.37 3dhuA1 LYS 384 HD2 -0.42 0.03 0.02 -0.04 1.69 1.28 3dhuA1 LYS 384 HD3 -0.36 0.03 -0.17 -0.04 1.68 1.13 3dhuA1 LYS 384 HE2 -0.76 -0.08 -0.07 -0.04 2.99 2.03 3dhuA1 LYS 384 HE3 -0.33 -0.04 0.01 -0.04 2.99 2.58 3dhuA1 GLY 385 H 0.10 0.65 -0.20 -0.55 8.43 8.43 3dhuA1 GLY 385 HA2 0.07 0.25 0.34 -0.51 4.01 4.16 3dhuA1 GLY 385 HA3 0.05 0.04 0.44 -0.51 4.01 4.03 3dhuA1 GLN 386 H 0.05 -0.09 -0.21 -0.55 8.47 7.67 3dhuA1 GLN 386 HA 0.02 0.08 0.26 -0.75 4.36 3.96 3dhuA1 GLN 386 HB2 0.05 -0.08 -0.04 -0.04 2.15 2.03 3dhuA1 GLN 386 HB3 0.02 0.02 -0.09 -0.04 2.02 1.94 3dhuA1 GLN 386 HG2 0.03 0.27 0.01 -0.04 2.40 2.66 3dhuA1 GLN 386 HG3 0.02 0.05 -0.10 -0.04 2.39 2.31 3dhuA1 GLN 386 HE21 0.08 -0.02 -0.22 -0.04 6.97 6.76 3dhuA1 GLN 386 HE22 0.05 0.48 -0.14 -0.04 7.69 8.05 3dhuA1 VAL 387 H 0.01 0.20 0.16 -0.55 8.24 8.05 3dhuA1 VAL 387 HA 0.00 0.29 1.03 -0.75 4.13 4.70 3dhuA1 VAL 387 HB 0.00 -0.03 0.16 -0.04 2.12 2.21 3dhuA1 VAL 387 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.81 3dhuA1 VAL 387 HG23 0.01 0.01 -0.22 -0.04 0.95 0.72 3dhuA1 THR 388 H -0.02 0.69 0.30 -0.55 8.28 8.71 3dhuA1 THR 388 HA -0.02 0.05 0.58 -0.75 4.39 4.24 3dhuA1 THR 388 HB -0.01 0.10 -0.30 -0.04 4.32 4.06 3dhuA1 THR 388 HG23 -0.01 -0.02 -0.38 -0.04 1.22 0.77 3dhuA1 ALA 389 H -0.04 0.12 0.16 -0.55 8.40 8.08 3dhuA1 ALA 389 HA -0.11 0.23 0.92 -0.75 4.34 4.62 3dhuA1 ALA 389 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 3dhuA1 VAL 390 H -0.22 0.81 0.40 -0.55 8.24 8.68 3dhuA1 VAL 390 HA -0.07 0.07 0.87 -0.75 4.13 4.25 3dhuA1 VAL 390 HB -0.14 0.01 0.03 -0.04 2.12 1.99 3dhuA1 VAL 390 HG13 -0.09 0.00 -0.22 -0.04 0.97 0.61 3dhuA1 VAL 390 HG23 -1.00 0.04 -0.11 -0.04 0.95 -0.17 3dhuA1 ALA 391 H 0.00 0.04 0.17 -0.55 8.40 8.07 3dhuA1 ALA 391 HA -0.05 0.36 0.77 -0.75 4.34 4.66 3dhuA1 ALA 391 HB3 0.02 -0.01 0.10 -0.04 1.41 1.49 3dhuA1 THR 392 H -0.02 0.73 0.21 -0.55 8.28 8.65 3dhuA1 THR 392 HA 0.15 0.11 0.56 -0.75 4.39 4.44 3dhuA1 THR 392 HB -0.06 0.11 -0.25 -0.04 4.32 4.08 3dhuA1 THR 392 HG23 -0.15 0.03 -0.34 -0.04 1.22 0.72 3dhuA1 LYS 393 H 0.02 0.17 0.05 -0.55 8.42 8.10 3dhuA1 LYS 393 HA 0.00 0.19 0.72 -0.75 4.32 4.48 3dhuA1 LYS 393 HB2 0.01 0.00 -0.00 -0.04 1.87 1.84 3dhuA1 LYS 393 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3dhuA1 LYS 393 HG2 0.02 0.03 -0.03 -0.04 1.46 1.43 3dhuA1 LYS 393 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.25 3dhuA1 LYS 393 HD2 0.04 0.01 -0.05 -0.04 1.69 1.64 3dhuA1 LYS 393 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 3dhuA1 LYS 393 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 3dhuA1 LYS 393 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 3dhuA1 LEU 394 H -0.10 -0.05 -0.28 -0.55 8.37 7.40 3dhuA1 LEU 394 HA -0.09 0.06 0.46 -0.75 4.35 4.03 3dhuA1 LEU 394 HB2 -0.28 -0.06 -0.10 -0.04 1.64 1.16 3dhuA1 LEU 394 HB3 -0.34 0.17 -0.08 -0.04 1.64 1.34 3dhuA1 LEU 394 HG -0.40 -0.12 -0.06 -0.04 1.64 1.02 3dhuA1 LEU 394 HD13 -0.70 0.01 -0.12 -0.04 0.93 0.08 3dhuA1 LEU 394 HD23 -0.73 0.02 -0.08 -0.04 0.89 0.06 3dhuA1 ALA 395 H 0.09 0.09 0.11 -0.55 8.40 8.13 3dhuA1 ALA 395 HA 0.05 0.02 0.51 -0.75 4.34 4.16 3dhuA1 ALA 395 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3dhuA1 ALA 396 H 0.05 0.02 0.12 -0.55 8.40 8.04 3dhuA1 ALA 396 HA 0.08 0.12 0.28 -0.75 4.34 4.07 3dhuA1 ALA 396 HB3 0.02 -0.04 0.15 -0.04 1.41 1.51 3dhuA1 GLY 397 H 0.08 0.50 0.41 -0.55 8.43 8.88 3dhuA1 GLY 397 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.76 3dhuA1 GLY 397 HA3 -0.07 0.22 0.90 -0.51 4.01 4.55 3dhuA1 SER 398 H -0.14 0.18 0.17 -0.55 8.46 8.13 3dhuA1 SER 398 HA 0.05 0.19 0.69 -0.75 4.49 4.67 3dhuA1 SER 398 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 3dhuA1 SER 398 HB3 -0.06 0.01 0.14 -0.04 3.93 3.97 3dhuA1 TYR 399 H 0.23 0.61 0.39 -0.55 8.29 8.97 3dhuA1 TYR 399 HA 0.04 0.20 0.92 -0.75 4.56 4.96 3dhuA1 TYR 399 HB2 0.04 0.00 0.01 -0.04 3.06 3.07 3dhuA1 TYR 399 HB3 0.07 0.04 0.06 -0.04 2.98 3.11 3dhuA1 TYR 399 HD2 0.04 0.08 -0.07 -0.04 7.15 7.16 3dhuA1 TYR 399 HE2 0.01 0.04 -0.15 -0.04 6.85 6.70 3dhuA1 GLN 400 H 0.17 0.19 0.14 -0.55 8.47 8.42 3dhuA1 GLN 400 HA 0.08 0.19 0.60 -0.75 4.36 4.47 3dhuA1 GLN 400 HB2 0.06 -0.01 0.00 -0.04 2.15 2.17 3dhuA1 GLN 400 HB3 0.09 -0.01 0.13 -0.04 2.02 2.19 3dhuA1 GLN 400 HG2 0.06 0.00 -0.38 -0.04 2.40 2.05 3dhuA1 GLN 400 HG3 0.05 0.05 -0.22 -0.04 2.39 2.23 3dhuA1 GLN 400 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 3dhuA1 GLN 400 HE22 0.03 0.09 -0.03 -0.04 7.69 7.74 3dhuA1 ASN 401 H 0.08 0.64 0.21 -0.55 8.53 8.93 3dhuA1 ASN 401 HA 0.12 0.25 0.84 -0.75 4.76 5.21 3dhuA1 ASN 401 HB2 0.08 0.08 0.14 -0.04 2.88 3.14 3dhuA1 ASN 401 HB3 0.06 -0.06 0.28 -0.04 2.79 3.03 3dhuA1 ASN 401 HD21 0.08 0.48 0.22 -0.04 7.03 7.78 3dhuA1 ASN 401 HD22 0.06 0.03 0.09 -0.04 7.74 7.88 3dhuA1 LEU 402 H 0.10 0.79 0.32 -0.55 8.37 9.03 3dhuA1 LEU 402 HA 0.05 0.06 0.36 -0.75 4.35 4.07 3dhuA1 LEU 402 HB2 0.08 0.06 0.13 -0.04 1.64 1.87 3dhuA1 LEU 402 HB3 0.05 0.06 -0.07 -0.04 1.64 1.63 3dhuA1 LEU 402 HG 0.04 0.05 0.04 -0.04 1.64 1.73 3dhuA1 LEU 402 HD13 0.07 0.01 0.05 -0.04 0.93 1.01 3dhuA1 LEU 402 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 3dhuA1 LEU 403 H 0.07 -0.04 -0.31 -0.55 8.37 7.54 3dhuA1 LEU 403 HA 0.02 0.18 0.39 -0.75 4.35 4.19 3dhuA1 LEU 403 HB2 0.06 -0.04 -0.00 -0.04 1.64 1.62 3dhuA1 LEU 403 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 3dhuA1 LEU 403 HG 0.03 -0.01 -0.15 -0.04 1.64 1.48 3dhuA1 LEU 403 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3dhuA1 LEU 403 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 3dhuA1 THR 404 H 0.05 0.10 -0.08 -0.55 8.28 7.79 3dhuA1 THR 404 HA 0.02 0.22 0.75 -0.75 4.39 4.63 3dhuA1 THR 404 HB 0.03 0.02 0.08 -0.04 4.32 4.40 3dhuA1 THR 404 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 3dhuA1 ASP 405 H 0.04 0.44 -0.02 -0.55 8.40 8.31 3dhuA1 ASP 405 HA 0.04 0.00 0.23 -0.75 4.63 4.15 3dhuA1 ASP 405 HB2 0.02 0.25 0.14 -0.04 2.71 3.07 3dhuA1 ASP 405 HB3 0.02 -0.08 0.25 -0.04 2.70 2.84 3dhuA1 GLY 406 H 0.04 0.01 -0.12 -0.55 8.43 7.81 3dhuA1 GLY 406 HA2 0.03 0.20 0.79 -0.51 4.01 4.52 3dhuA1 GLY 406 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 3dhuA1 PRO 407 HA 0.05 0.27 0.62 -0.51 4.44 4.86 3dhuA1 PRO 407 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.18 3dhuA1 PRO 407 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3dhuA1 PRO 407 HG2 0.02 0.00 0.08 -0.04 2.03 2.08 3dhuA1 PRO 407 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 3dhuA1 PRO 407 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 3dhuA1 PRO 407 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 3dhuA1 THR 408 H 0.08 0.50 0.34 -0.55 8.28 8.66 3dhuA1 THR 408 HA 0.03 0.13 0.85 -0.75 4.39 4.64 3dhuA1 THR 408 HB 0.10 -0.05 0.07 -0.04 4.32 4.41 3dhuA1 THR 408 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 3dhuA1 GLU 409 H 0.01 0.15 0.13 -0.55 8.60 8.35 3dhuA1 GLU 409 HA 0.07 0.20 0.64 -0.75 4.29 4.44 3dhuA1 GLU 409 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 3dhuA1 GLU 409 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 3dhuA1 GLU 409 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 3dhuA1 GLU 409 HG3 0.00 0.02 -0.04 -0.04 2.34 2.29 3dhuA1 VAL 410 H 0.14 0.83 0.41 -0.55 8.24 9.07 3dhuA1 VAL 410 HA -0.04 0.28 0.92 -0.75 4.13 4.53 3dhuA1 VAL 410 HB 0.20 0.10 0.06 -0.04 2.12 2.44 3dhuA1 VAL 410 HG13 -0.04 -0.05 -0.39 -0.04 0.97 0.45 3dhuA1 VAL 410 HG23 -0.19 -0.00 -0.19 -0.04 0.95 0.53 3dhuA1 VAL 411 H -0.04 0.90 0.25 -0.55 8.24 8.80 3dhuA1 VAL 411 HA 0.00 0.06 0.88 -0.75 4.13 4.32 3dhuA1 VAL 411 HB -0.02 0.07 0.06 -0.04 2.12 2.18 3dhuA1 VAL 411 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 3dhuA1 VAL 411 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 3dhuA1 ASP 412 H -0.00 0.14 0.12 -0.55 8.40 8.11 3dhuA1 ASP 412 HA -0.00 0.03 0.35 -0.75 4.63 4.24 3dhuA1 ASP 412 HB2 -0.01 0.10 -0.23 -0.04 2.71 2.52 3dhuA1 ASP 412 HB3 -0.01 0.03 0.17 -0.04 2.70 2.85 3dhuA1 GLY 413 H -0.01 0.04 -0.28 -0.55 8.43 7.63 3dhuA1 GLY 413 HA2 -0.03 0.15 0.23 -0.51 4.01 3.86 3dhuA1 GLY 413 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 3dhuA1 LYS 414 H -0.05 0.17 -0.28 -0.55 8.42 7.70 3dhuA1 LYS 414 HA -0.12 0.26 0.87 -0.75 4.32 4.59 3dhuA1 LYS 414 HB2 -0.05 0.14 -0.05 -0.04 1.87 1.86 3dhuA1 LYS 414 HB3 -0.08 -0.10 -0.10 -0.04 1.79 1.47 3dhuA1 LYS 414 HG2 -0.05 0.12 -0.15 -0.04 1.46 1.34 3dhuA1 LYS 414 HG3 -0.03 0.14 -0.20 -0.04 1.46 1.32 3dhuA1 LYS 414 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.48 3dhuA1 LYS 414 HD3 -0.06 -0.08 -0.23 -0.04 1.68 1.27 3dhuA1 LYS 414 HE2 -0.03 -0.04 -0.13 -0.04 2.99 2.75 3dhuA1 LYS 414 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.85 3dhuA1 LEU 415 H -0.24 0.65 0.34 -0.55 8.37 8.57 3dhuA1 LEU 415 HA -0.15 0.28 0.84 -0.75 4.35 4.57 3dhuA1 LEU 415 HB2 -0.26 0.04 -0.15 -0.04 1.64 1.24 3dhuA1 LEU 415 HB3 -0.48 0.01 -0.05 -0.04 1.64 1.08 3dhuA1 LEU 415 HG -0.27 0.03 -0.15 -0.04 1.64 1.21 3dhuA1 LEU 415 HD13 -0.61 -0.00 -0.19 -0.04 0.93 0.09 3dhuA1 LEU 415 HD23 -0.74 -0.01 -0.37 -0.04 0.89 -0.27 3dhuA1 THR 416 H -0.12 0.22 0.17 -0.55 8.28 7.99 3dhuA1 THR 416 HA -0.11 0.12 0.83 -0.75 4.39 4.48 3dhuA1 THR 416 HB -0.05 -0.01 0.15 -0.04 4.32 4.36 3dhuA1 THR 416 HG23 -0.04 -0.01 -0.29 -0.04 1.22 0.84 3dhuA1 VAL 417 H -0.11 0.70 0.34 -0.55 8.24 8.62 3dhuA1 VAL 417 HA -0.04 0.16 0.87 -0.75 4.13 4.37 3dhuA1 VAL 417 HB -0.05 0.03 0.14 -0.04 2.12 2.20 3dhuA1 VAL 417 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 3dhuA1 VAL 417 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.65 3dhuA1 ASP 418 H 0.01 0.25 0.02 -0.55 8.40 8.13 3dhuA1 ASP 418 HA 0.00 0.12 0.73 -0.75 4.63 4.72 3dhuA1 ASP 418 HB2 -0.00 -0.02 -0.03 -0.04 2.71 2.62 3dhuA1 ASP 418 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 3dhuA1 GLY 419 H 0.03 0.37 -0.31 -0.55 8.43 7.97 3dhuA1 GLY 419 HA2 0.05 0.03 -0.08 -0.51 4.01 3.50 3dhuA1 GLY 419 HA3 0.04 0.10 0.33 -0.51 4.01 3.97 3dhuA1 GLN 420 H 0.06 0.09 -0.32 -0.55 8.47 7.75 3dhuA1 GLN 420 HA 0.09 0.15 0.67 -0.75 4.36 4.51 3dhuA1 GLN 420 HB2 0.06 -0.05 -0.09 -0.04 2.15 2.03 3dhuA1 GLN 420 HB3 0.07 0.04 0.04 -0.04 2.02 2.12 3dhuA1 GLN 420 HG2 0.05 0.03 -0.64 -0.04 2.40 1.80 3dhuA1 GLN 420 HG3 0.05 -0.03 -0.09 -0.04 2.39 2.27 3dhuA1 GLN 420 HE21 0.08 0.19 0.23 -0.04 6.97 7.43 3dhuA1 GLN 420 HE22 0.08 0.52 0.25 -0.04 7.69 8.50 3dhuA1 PRO 421 HA 0.17 0.35 0.48 -0.51 4.44 4.93 3dhuA1 PRO 421 HB2 0.13 -0.05 -0.08 -0.04 2.28 2.23 3dhuA1 PRO 421 HB3 0.17 0.06 -0.05 -0.04 2.02 2.16 3dhuA1 PRO 421 HG2 0.11 0.09 -0.03 -0.04 2.03 2.16 3dhuA1 PRO 421 HG3 0.14 0.01 0.03 -0.04 2.03 2.18 3dhuA1 PRO 421 HD2 0.09 0.09 0.10 -0.04 3.68 3.91 3dhuA1 PRO 421 HD3 0.10 0.10 0.15 -0.04 3.65 3.96 3dhuA1 VAL 422 H 0.28 0.54 0.32 -0.55 8.24 8.83 3dhuA1 VAL 422 HA 0.15 0.08 0.91 -0.75 4.13 4.52 3dhuA1 VAL 422 HB 0.27 -0.06 0.16 -0.04 2.12 2.45 3dhuA1 VAL 422 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 3dhuA1 VAL 422 HG23 0.04 0.06 -0.03 -0.04 0.95 0.97 3dhuA1 LEU 423 H 0.16 0.07 0.14 -0.55 8.37 8.20 3dhuA1 LEU 423 HA 0.19 0.42 1.12 -0.75 4.35 5.32 3dhuA1 LEU 423 HB2 0.11 -0.22 0.14 -0.04 1.64 1.62 3dhuA1 LEU 423 HB3 0.10 0.08 -0.01 -0.04 1.64 1.77 3dhuA1 LEU 423 HG 0.12 0.09 -0.06 -0.04 1.64 1.74 3dhuA1 LEU 423 HD13 0.14 -0.00 -0.33 -0.04 0.93 0.69 3dhuA1 LEU 423 HD23 0.07 0.03 -0.11 -0.04 0.89 0.84 3dhuA1 ILE 424 H 0.22 0.71 0.32 -0.55 8.25 8.95 3dhuA1 ILE 424 HA 0.20 0.24 1.13 -0.75 4.18 5.00 3dhuA1 ILE 424 HB 0.31 -0.04 0.06 -0.04 1.89 2.18 3dhuA1 ILE 424 HG12 0.18 0.16 -0.21 -0.04 1.49 1.58 3dhuA1 ILE 424 HG13 0.25 -0.15 -0.55 -0.04 1.21 0.72 3dhuA1 ILE 424 HG23 0.17 -0.01 -0.21 -0.04 0.93 0.85 3dhuA1 ILE 424 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 3dhuA1 LYS 425 H 0.17 0.19 0.23 -0.55 8.42 8.46 3dhuA1 LYS 425 HA 0.03 0.33 1.14 -0.75 4.32 5.06 3dhuA1 LYS 425 HB2 0.05 -0.01 0.12 -0.04 1.87 1.98 3dhuA1 LYS 425 HB3 0.08 -0.04 0.19 -0.04 1.79 1.98 3dhuA1 LYS 425 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 3dhuA1 LYS 425 HG3 -0.04 0.09 0.05 -0.04 1.46 1.53 3dhuA1 LYS 425 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3dhuA1 LYS 425 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3dhuA1 LYS 425 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3dhuA1 LYS 425 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3dhuA1 TYR 426 H -0.27 0.73 0.45 -0.55 8.29 8.65 3dhuA1 TYR 426 HA 0.11 0.11 0.76 -0.75 4.56 4.79 3dhuA1 TYR 426 HB2 0.13 -0.04 0.05 -0.04 3.06 3.16 3dhuA1 TYR 426 HB3 0.14 0.05 -0.20 -0.04 2.98 2.93 3dhuA1 TYR 426 HD2 0.06 0.09 -0.38 -0.04 7.15 6.88 3dhuA1 TYR 426 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.69 3dhuA1 VAL 427 H 0.23 0.13 0.10 -0.55 8.24 8.15 3dhuA1 VAL 427 HA 0.03 0.26 0.46 -0.75 4.13 4.12 3dhuA1 VAL 427 HB 0.11 -0.05 0.13 -0.04 2.12 2.28 3dhuA1 VAL 427 HG13 0.05 0.02 0.11 -0.04 0.97 1.11 3dhuA1 VAL 427 HG23 0.08 -0.00 0.06 -0.04 0.95 1.04