============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 17 0.840 17.718 132.500 10.113 -99.200 -91.000 TRP 19 1.040 23.568 124.204 18.203 -99.200 -91.000 TRP6 19 1.020 23.906 122.636 16.485 -99.200 -91.000 HIS 20 0.900 20.598 130.384 21.750 -99.200 -91.000 PHE 24 1.000 14.360 124.038 19.591 -99.200 -91.000 TRP 39 1.040 21.320 145.632 39.412 -99.200 -91.000 TRP6 39 1.020 19.399 144.535 40.242 -99.200 -91.000 TYR 48 0.840 16.371 138.753 34.124 -99.200 -91.000 TRP 55 1.040 31.893 130.532 35.973 -99.200 -91.000 TRP6 55 1.020 31.625 129.787 38.205 -99.200 -91.000 TYR 61 0.840 27.138 142.727 32.670 -99.200 -91.000 TYR 71 0.840 35.517 155.152 18.547 -99.200 -91.000 TYR 79 0.840 45.488 140.269 12.341 -99.200 -91.000 PHE 80 1.000 52.053 144.283 11.998 -99.200 -91.000 HIS 85 0.900 49.061 143.813 18.756 -99.200 -91.000 TRP 98 1.040 47.898 143.136 37.265 -99.200 -91.000 TRP6 98 1.020 45.673 142.761 37.974 -99.200 -91.000 TYR 103 0.840 55.073 133.291 35.516 -99.200 -91.000 PHE 106 1.000 51.320 131.774 21.277 -99.200 -91.000 PHE 107 1.000 49.163 138.668 24.899 -99.200 -91.000 PHE 119 1.000 46.569 120.393 28.078 -99.200 -91.000 TYR 125 0.840 61.022 122.716 29.463 -99.200 -91.000 TYR 126 0.840 59.119 118.284 30.606 -99.200 -91.000 HIS 133 0.900 60.975 107.889 25.642 -99.200 -91.000 TYR 135 0.840 52.673 109.865 26.298 -99.200 -91.000 PHE 137 1.000 49.956 117.535 28.639 -99.200 -91.000 TYR 140 0.840 38.647 110.606 37.450 -99.200 -91.000 TYR 143 0.840 35.086 123.087 30.981 -99.200 -91.000 HIS 144 0.900 41.650 121.756 33.913 -99.200 -91.000 TYR 159 0.840 27.316 109.330 26.831 -99.200 -91.000 TYR 161 0.840 30.273 116.303 22.849 -99.200 -91.000 PHE 164 1.000 37.220 113.097 24.754 -99.200 -91.000 PHE 168 1.000 45.173 114.725 27.416 -99.200 -91.000 HIS 170 0.900 41.131 113.053 33.991 -99.200 -91.000 TYR 177 0.840 29.270 118.983 52.078 -99.200 -91.000 TYR 187 0.840 53.976 116.435 51.055 -99.200 -91.000 TRP 200 1.040 52.134 102.899 41.751 -99.200 -91.000 TRP6 200 1.020 50.207 103.271 43.057 -99.200 -91.000 PHE 209 1.000 47.872 117.524 39.349 -99.200 -91.000 TYR 225 0.840 45.425 119.266 46.112 -99.200 -91.000 HIS 229 0.900 55.339 124.295 41.872 -99.200 -91.000 HIS 235 0.900 56.915 111.589 40.876 -99.200 -91.000 PHE 248 1.000 43.305 138.591 34.658 -99.200 -91.000 PHE 255 1.000 46.584 136.436 37.819 -99.200 -91.000 PHE 257 1.000 49.721 132.286 40.851 -99.200 -91.000 TYR 259 0.840 44.772 127.752 47.702 -99.200 -91.000 TYR 275 0.840 33.068 145.627 29.143 -99.200 -91.000 TYR 288 0.840 60.515 132.975 24.881 -99.200 -91.000 PHE 291 1.000 59.466 125.982 23.504 -99.200 -91.000 TYR 297 0.840 61.078 120.035 12.028 -99.200 -91.000 PHE 299 1.000 60.195 128.042 14.175 -99.200 -91.000 PHE 300 1.000 53.807 127.008 20.811 -99.200 -91.000 HIS 302 0.900 49.544 127.427 18.906 -99.200 -91.000 PHE 306 1.000 39.969 136.159 14.162 -99.200 -91.000 HIS 349 0.900 15.971 124.920 52.935 -99.200 -91.000 TYR 404 0.840 27.933 112.915 43.377 -99.200 -91.000 PHE 423 1.000 17.410 141.594 44.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n5mD1 ASN -1 HA -0.03 -0.04 0.17 -0.75 4.76 4.11 3n5mD1 ASN -1 HB2 -0.03 -0.04 0.11 -0.04 2.88 2.87 3n5mD1 ASN -1 HB3 -0.03 -0.00 0.09 -0.04 2.79 2.81 3n5mD1 ASN -1 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 3n5mD1 ASN -1 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.68 3n5mD1 ALA 0 H -0.02 0.08 -0.00 -0.55 8.40 7.91 3n5mD1 ALA 0 HA -0.02 0.06 0.18 -0.75 4.34 3.80 3n5mD1 ALA 0 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3n5mD1 LYS 2 HA -0.01 -0.08 0.37 -0.75 4.32 3.85 3n5mD1 LYS 2 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.77 3n5mD1 LYS 2 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.80 3n5mD1 LYS 2 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 3n5mD1 LYS 2 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.33 3n5mD1 LYS 2 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3n5mD1 LYS 2 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 3n5mD1 LYS 2 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3n5mD1 LYS 2 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3n5mD1 THR 3 H -0.01 0.05 0.09 -0.55 8.28 7.86 3n5mD1 THR 3 HA -0.01 0.13 0.54 -0.75 4.39 4.29 3n5mD1 THR 3 HB -0.01 -0.08 0.13 -0.04 4.32 4.32 3n5mD1 THR 3 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 3n5mD1 LYS 4 H -0.01 0.19 0.17 -0.55 8.42 8.22 3n5mD1 LYS 4 HA -0.00 0.01 0.36 -0.75 4.32 3.94 3n5mD1 LYS 4 HB2 -0.00 0.08 0.12 -0.04 1.87 2.02 3n5mD1 LYS 4 HB3 -0.00 0.11 0.13 -0.04 1.79 1.99 3n5mD1 LYS 4 HG2 0.00 -0.09 -0.29 -0.04 1.46 1.04 3n5mD1 LYS 4 HG3 0.00 -0.08 0.00 -0.04 1.46 1.35 3n5mD1 LYS 4 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3n5mD1 LYS 4 HD3 0.00 0.15 0.07 -0.04 1.68 1.86 3n5mD1 LYS 4 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 3n5mD1 LYS 4 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 3n5mD1 GLN 5 H 0.00 0.15 0.12 -0.55 8.47 8.20 3n5mD1 GLN 5 HA 0.00 0.11 0.65 -0.75 4.36 4.37 3n5mD1 GLN 5 HB2 0.00 0.01 0.24 -0.04 2.15 2.37 3n5mD1 GLN 5 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 3n5mD1 GLN 5 HG2 0.00 0.07 0.08 -0.04 2.40 2.51 3n5mD1 GLN 5 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 3n5mD1 GLN 5 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 3n5mD1 GLN 5 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 3n5mD1 THR 6 H 0.00 0.42 0.17 -0.55 8.28 8.32 3n5mD1 THR 6 HA 0.01 0.10 0.45 -0.75 4.39 4.19 3n5mD1 THR 6 HB 0.00 0.00 -0.00 -0.04 4.32 4.28 3n5mD1 THR 6 HG23 0.00 0.07 -0.10 -0.04 1.22 1.14 3n5mD1 ASP 7 H 0.00 0.14 -0.07 -0.55 8.40 7.93 3n5mD1 ASP 7 HA 0.00 0.11 0.22 -0.75 4.63 4.21 3n5mD1 ASP 7 HB2 0.01 -0.05 0.10 -0.04 2.71 2.72 3n5mD1 ASP 7 HB3 0.01 0.05 -0.09 -0.04 2.70 2.63 3n5mD1 GLU 8 H 0.01 0.13 -0.17 -0.55 8.60 8.02 3n5mD1 GLU 8 HA 0.02 0.09 0.46 -0.75 4.29 4.10 3n5mD1 GLU 8 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 3n5mD1 GLU 8 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 3n5mD1 GLU 8 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 3n5mD1 GLU 8 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 3n5mD1 LEU 9 H 0.02 0.21 -0.22 -0.55 8.37 7.83 3n5mD1 LEU 9 HA 0.04 0.05 0.42 -0.75 4.35 4.10 3n5mD1 LEU 9 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 3n5mD1 LEU 9 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3n5mD1 LEU 9 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 3n5mD1 LEU 9 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 3n5mD1 LEU 9 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 3n5mD1 LEU 10 H 0.02 0.65 -0.05 -0.55 8.37 8.44 3n5mD1 LEU 10 HA 0.02 0.05 0.46 -0.75 4.35 4.13 3n5mD1 LEU 10 HB2 0.00 0.03 0.08 -0.04 1.64 1.70 3n5mD1 LEU 10 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.60 3n5mD1 LEU 10 HG 0.01 0.05 0.05 -0.04 1.64 1.71 3n5mD1 LEU 10 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3n5mD1 LEU 10 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 3n5mD1 ALA 11 H 0.02 0.53 -0.14 -0.55 8.40 8.26 3n5mD1 ALA 11 HA -0.00 0.02 0.48 -0.75 4.34 4.08 3n5mD1 ALA 11 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 3n5mD1 LYS 12 H 0.05 0.58 -0.13 -0.55 8.42 8.37 3n5mD1 LYS 12 HA 0.10 0.00 0.50 -0.75 4.32 4.16 3n5mD1 LYS 12 HB2 0.10 0.09 0.19 -0.04 1.87 2.21 3n5mD1 LYS 12 HB3 0.22 -0.04 0.01 -0.04 1.79 1.94 3n5mD1 LYS 12 HG2 0.27 -0.04 0.03 -0.04 1.46 1.67 3n5mD1 LYS 12 HG3 0.11 0.04 0.07 -0.04 1.46 1.63 3n5mD1 LYS 12 HD2 0.06 -0.02 -0.13 -0.04 1.69 1.57 3n5mD1 LYS 12 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 3n5mD1 LYS 12 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.01 3n5mD1 LYS 12 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 3n5mD1 ASP 13 H 0.07 0.58 -0.11 -0.55 8.40 8.40 3n5mD1 ASP 13 HA 0.12 -0.02 0.42 -0.75 4.63 4.40 3n5mD1 ASP 13 HB2 0.09 0.02 0.12 -0.04 2.71 2.90 3n5mD1 ASP 13 HB3 0.07 0.10 0.15 -0.04 2.70 2.99 3n5mD1 GLU 14 H 0.03 0.45 -0.16 -0.55 8.60 8.38 3n5mD1 GLU 14 HA 0.07 0.05 0.38 -0.75 4.29 4.03 3n5mD1 GLU 14 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.11 3n5mD1 GLU 14 HB3 -0.00 0.09 0.17 -0.04 1.99 2.20 3n5mD1 GLU 14 HG2 0.08 0.04 -0.26 -0.04 2.34 2.16 3n5mD1 GLU 14 HG3 0.13 -0.03 0.03 -0.04 2.34 2.44 3n5mD1 GLN 15 H -0.08 0.43 -0.16 -0.55 8.47 8.11 3n5mD1 GLN 15 HA -0.16 0.03 0.55 -0.75 4.36 4.02 3n5mD1 GLN 15 HB2 -0.26 -0.03 0.11 -0.04 2.15 1.94 3n5mD1 GLN 15 HB3 -0.64 0.02 0.15 -0.04 2.02 1.51 3n5mD1 GLN 15 HG2 -1.25 0.02 -0.20 -0.04 2.40 0.93 3n5mD1 GLN 15 HG3 -0.36 -0.03 0.05 -0.04 2.39 2.01 3n5mD1 GLN 15 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 3n5mD1 GLN 15 HE22 -0.16 0.01 -0.02 -0.04 7.69 7.47 3n5mD1 TYR 16 H -0.02 0.57 -0.05 -0.55 8.29 8.24 3n5mD1 TYR 16 HA 0.03 0.21 1.03 -0.75 4.56 5.07 3n5mD1 TYR 16 HB2 0.02 0.05 0.02 -0.04 3.06 3.11 3n5mD1 TYR 16 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 3n5mD1 TYR 16 HD2 0.02 0.06 0.01 -0.04 7.15 7.20 3n5mD1 TYR 16 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 3n5mD1 VAL 17 H 0.09 0.69 0.10 -0.55 8.24 8.56 3n5mD1 VAL 17 HA 0.07 0.12 1.04 -0.75 4.13 4.61 3n5mD1 VAL 17 HB -0.02 0.09 0.12 -0.04 2.12 2.26 3n5mD1 VAL 17 HG13 -0.38 -0.03 -0.24 -0.04 0.97 0.28 3n5mD1 VAL 17 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 3n5mD1 TRP 18 H 0.18 0.14 0.14 -0.55 7.97 7.89 3n5mD1 TRP 18 HA 0.02 0.15 0.72 -0.75 4.62 4.76 3n5mD1 TRP 18 HB2 0.01 0.01 0.03 -0.04 3.23 3.24 3n5mD1 TRP 18 HB3 -0.01 -0.05 0.10 -0.04 3.23 3.22 3n5mD1 TRP 18 HD1 0.07 0.14 -0.31 -0.04 7.22 7.08 3n5mD1 TRP 18 HE1 0.08 0.07 -0.05 -0.04 10.20 10.25 3n5mD1 TRP 18 HE3 0.02 -0.01 -0.02 -0.04 7.59 7.54 3n5mD1 TRP 18 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 3n5mD1 TRP 18 HZ3 0.02 -0.03 -0.01 -0.04 7.13 7.06 3n5mD1 TRP 18 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.14 3n5mD1 HIS 19 H 0.39 0.22 0.07 -0.55 8.41 8.54 3n5mD1 HIS 19 HA 0.18 0.06 0.77 -0.75 4.63 4.89 3n5mD1 HIS 19 HB2 0.14 0.05 -0.01 -0.04 3.26 3.39 3n5mD1 HIS 19 HB3 0.10 0.09 -0.11 -0.04 3.20 3.23 3n5mD1 HIS 19 HD2 0.05 0.06 -0.08 -0.04 6.97 6.96 3n5mD1 HIS 19 HE1 0.04 -0.05 -0.09 -0.04 7.75 7.60 3n5mD1 GLY 20 H 0.17 0.06 0.07 -0.55 8.43 8.18 3n5mD1 GLY 20 HA2 0.13 0.14 0.31 -0.51 4.01 4.07 3n5mD1 GLY 20 HA3 0.08 -0.03 0.24 -0.51 4.01 3.79 3n5mD1 ARG 22 HA 0.08 -0.08 0.29 -0.75 4.34 3.88 3n5mD1 ARG 22 HB2 0.03 0.00 0.04 -0.04 1.90 1.93 3n5mD1 ARG 22 HB3 0.04 -0.03 0.21 -0.04 1.80 1.98 3n5mD1 ARG 22 HG2 0.12 0.05 -0.55 -0.04 1.67 1.26 3n5mD1 ARG 22 HG3 0.06 0.03 -0.30 -0.04 1.67 1.41 3n5mD1 ARG 22 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3n5mD1 ARG 22 HD3 -0.06 -0.07 -0.10 -0.04 3.22 2.95 3n5mD1 PRO 23 HA 0.11 0.02 0.38 -0.51 4.44 4.45 3n5mD1 PRO 23 HB2 0.04 0.02 -0.16 -0.04 2.28 2.14 3n5mD1 PRO 23 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3n5mD1 PRO 23 HG2 0.03 0.01 0.03 -0.04 2.03 2.05 3n5mD1 PRO 23 HG3 0.05 0.02 0.05 -0.04 2.03 2.12 3n5mD1 PRO 23 HD2 0.03 0.09 0.12 -0.04 3.68 3.88 3n5mD1 PRO 23 HD3 0.05 0.14 0.17 -0.04 3.65 3.97 3n5mD1 PHE 24 H 0.21 0.07 0.14 -0.55 8.34 8.21 3n5mD1 PHE 24 HA -0.00 0.09 0.42 -0.75 4.62 4.38 3n5mD1 PHE 24 HB2 -0.04 0.05 0.15 -0.04 3.15 3.27 3n5mD1 PHE 24 HB3 -0.03 -0.06 0.22 -0.04 3.06 3.15 3n5mD1 PHE 24 HD2 -0.06 0.01 0.00 -0.04 7.28 7.19 3n5mD1 PHE 24 HE2 -0.06 0.06 0.01 -0.04 7.38 7.34 3n5mD1 PHE 24 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 3n5mD1 SER 25 H -0.32 0.24 0.05 -0.55 8.46 7.89 3n5mD1 SER 25 HA -0.24 0.08 0.60 -0.75 4.49 4.17 3n5mD1 SER 25 HB2 -0.11 -0.12 0.06 -0.04 3.95 3.74 3n5mD1 SER 25 HB3 -0.07 0.06 -0.13 -0.04 3.93 3.75 3n5mD1 PRO 26 HA -0.27 0.13 0.37 -0.51 4.44 4.16 3n5mD1 PRO 26 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.08 3n5mD1 PRO 26 HB3 -0.29 0.09 0.11 -0.04 2.02 1.90 3n5mD1 PRO 26 HG2 -0.22 -0.02 0.07 -0.04 2.03 1.81 3n5mD1 PRO 26 HG3 -0.41 0.10 0.04 -0.04 2.03 1.71 3n5mD1 PRO 26 HD2 -0.51 0.15 0.05 -0.04 3.68 3.32 3n5mD1 PRO 26 HD3 -2.00 0.15 -0.04 -0.04 3.65 1.72 3n5mD1 ASN 27 H -0.16 0.12 -0.21 -0.55 8.53 7.73 3n5mD1 ASN 27 HA -0.07 0.09 0.41 -0.75 4.76 4.44 3n5mD1 ASN 27 HB2 -0.06 0.02 -0.02 -0.04 2.88 2.78 3n5mD1 ASN 27 HB3 -0.04 0.02 0.09 -0.04 2.79 2.82 3n5mD1 ASN 27 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.95 3n5mD1 ASN 27 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 3n5mD1 SER 28 H -0.13 0.40 -0.58 -0.55 8.46 7.60 3n5mD1 SER 28 HA -0.06 0.14 0.70 -0.75 4.49 4.52 3n5mD1 SER 28 HB2 -0.10 0.18 0.02 -0.04 3.95 4.00 3n5mD1 SER 28 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.87 3n5mD1 THR 29 H -0.12 0.37 -0.19 -0.55 8.28 7.79 3n5mD1 THR 29 HA -0.17 0.04 0.37 -0.75 4.39 3.88 3n5mD1 THR 29 HB -0.10 -0.01 0.09 -0.04 4.32 4.27 3n5mD1 THR 29 HG23 -0.17 -0.02 -0.21 -0.04 1.22 0.78 3n5mD1 THR 30 H -0.11 0.19 0.16 -0.55 8.28 7.98 3n5mD1 THR 30 HA -0.03 0.10 0.84 -0.75 4.39 4.54 3n5mD1 THR 30 HB -0.11 0.00 0.14 -0.04 4.32 4.30 3n5mD1 THR 30 HG23 -0.09 -0.03 -0.21 -0.04 1.22 0.84 3n5mD1 VAL 31 H -0.00 0.14 0.04 -0.55 8.24 7.87 3n5mD1 VAL 31 HA 0.01 0.19 0.82 -0.75 4.13 4.40 3n5mD1 VAL 31 HB 0.01 -0.16 0.15 -0.04 2.12 2.08 3n5mD1 VAL 31 HG13 0.02 0.05 -0.09 -0.04 0.97 0.92 3n5mD1 VAL 31 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 3n5mD1 GLY 32 H -0.00 0.21 0.09 -0.55 8.43 8.17 3n5mD1 GLY 32 HA2 -0.01 0.04 0.41 -0.51 4.01 3.94 3n5mD1 GLY 32 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 3n5mD1 ALA 33 H -0.01 0.62 0.44 -0.55 8.40 8.90 3n5mD1 ALA 33 HA -0.01 0.16 0.90 -0.75 4.34 4.64 3n5mD1 ALA 33 HB3 -0.00 -0.01 -0.20 -0.04 1.41 1.16 3n5mD1 LYS 34 H -0.02 0.40 0.35 -0.55 8.42 8.60 3n5mD1 LYS 34 HA -0.03 0.12 0.52 -0.75 4.32 4.17 3n5mD1 LYS 34 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 3n5mD1 LYS 34 HB3 -0.02 0.15 -0.02 -0.04 1.79 1.86 3n5mD1 LYS 34 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 3n5mD1 LYS 34 HG3 -0.02 -0.00 -0.19 -0.04 1.46 1.21 3n5mD1 LYS 34 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 3n5mD1 LYS 34 HD3 -0.01 0.02 -0.12 -0.04 1.68 1.52 3n5mD1 LYS 34 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 3n5mD1 LYS 34 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.80 3n5mD1 ALA 35 H -0.02 0.31 0.22 -0.55 8.40 8.36 3n5mD1 ALA 35 HA -0.08 0.19 0.75 -0.75 4.34 4.45 3n5mD1 ALA 35 HB3 -0.39 0.02 -0.09 -0.04 1.41 0.90 3n5mD1 GLU 36 H 0.07 0.73 0.18 -0.55 8.60 9.03 3n5mD1 GLU 36 HA 0.14 0.08 0.33 -0.75 4.29 4.09 3n5mD1 GLU 36 HB2 0.05 0.08 -0.10 -0.04 2.09 2.08 3n5mD1 GLU 36 HB3 0.06 -0.02 -0.00 -0.04 1.99 1.98 3n5mD1 GLU 36 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.28 3n5mD1 GLU 36 HG3 0.09 -0.02 -0.26 -0.04 2.34 2.11 3n5mD1 GLY 37 H 0.19 0.64 0.10 -0.55 8.43 8.82 3n5mD1 GLY 37 HA2 0.15 0.13 0.40 -0.51 4.01 4.18 3n5mD1 GLY 37 HA3 0.20 0.02 0.51 -0.51 4.01 4.22 3n5mD1 CYS 38 H 0.29 0.15 0.28 -0.55 8.50 8.67 3n5mD1 CYS 38 HA 0.14 0.21 0.86 -0.75 4.58 5.03 3n5mD1 CYS 38 HB2 -0.11 -0.04 0.10 -0.04 2.97 2.88 3n5mD1 CYS 38 HB3 -0.20 0.05 0.18 -0.04 2.97 2.95 3n5mD1 TRP 39 H 0.34 0.42 0.03 -0.55 7.97 8.20 3n5mD1 TRP 39 HA -0.02 0.33 1.16 -0.75 4.62 5.34 3n5mD1 TRP 39 HB2 -0.04 0.03 0.15 -0.04 3.23 3.33 3n5mD1 TRP 39 HB3 -0.06 0.04 -0.02 -0.04 3.23 3.15 3n5mD1 TRP 39 HD1 -0.02 -0.11 0.08 -0.04 7.22 7.13 3n5mD1 TRP 39 HE1 -0.08 -0.06 -0.01 -0.04 10.20 10.02 3n5mD1 TRP 39 HE3 -0.10 -0.01 -0.39 -0.04 7.59 7.05 3n5mD1 TRP 39 HZ2 -0.41 -0.05 -0.01 -0.04 7.44 6.93 3n5mD1 TRP 39 HZ3 -0.27 0.14 -0.08 -0.04 7.13 6.88 3n5mD1 TRP 39 HH2 -1.51 0.06 -0.00 -0.04 7.19 5.69 3n5mD1 VAL 40 H 0.08 0.61 0.42 -0.55 8.24 8.80 3n5mD1 VAL 40 HA -0.16 0.16 1.14 -0.75 4.13 4.51 3n5mD1 VAL 40 HB -0.18 0.01 0.12 -0.04 2.12 2.03 3n5mD1 VAL 40 HG13 -0.68 -0.01 -0.15 -0.04 0.97 0.09 3n5mD1 VAL 40 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.86 3n5mD1 GLU 41 H -0.02 0.60 0.40 -0.55 8.60 9.04 3n5mD1 GLU 41 HA 0.10 0.35 1.03 -0.75 4.29 5.02 3n5mD1 GLU 41 HB2 0.01 -0.03 -0.24 -0.04 2.09 1.79 3n5mD1 GLU 41 HB3 -0.00 -0.10 0.01 -0.04 1.99 1.86 3n5mD1 GLU 41 HG2 0.01 0.14 -0.22 -0.04 2.34 2.23 3n5mD1 GLU 41 HG3 -0.01 0.09 -0.44 -0.04 2.34 1.94 3n5mD1 ASP 42 H 0.12 0.51 0.21 -0.55 8.40 8.69 3n5mD1 ASP 42 HA 0.04 0.18 0.85 -0.75 4.63 4.95 3n5mD1 ASP 42 HB2 0.06 -0.03 0.16 -0.04 2.71 2.86 3n5mD1 ASP 42 HB3 0.14 0.06 -0.06 -0.04 2.70 2.80 3n5mD1 ILE 43 H 0.02 0.42 0.24 -0.55 8.25 8.38 3n5mD1 ILE 43 HA 0.01 0.12 0.38 -0.75 4.18 3.93 3n5mD1 ILE 43 HB 0.01 -0.04 0.02 -0.04 1.89 1.84 3n5mD1 ILE 43 HG12 0.01 0.01 0.17 -0.04 1.49 1.64 3n5mD1 ILE 43 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.08 3n5mD1 ILE 43 HG23 0.01 0.07 -0.06 -0.04 0.93 0.90 3n5mD1 ILE 43 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3n5mD1 GLN 44 H 0.02 0.04 -0.22 -0.55 8.47 7.77 3n5mD1 GLN 44 HA 0.00 0.14 0.64 -0.75 4.36 4.38 3n5mD1 GLN 44 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 3n5mD1 GLN 44 HB3 0.00 0.06 0.05 -0.04 2.02 2.08 3n5mD1 GLN 44 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 3n5mD1 GLN 44 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 3n5mD1 GLN 44 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 3n5mD1 GLN 44 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 3n5mD1 GLY 45 H 0.01 0.32 -0.45 -0.55 8.43 7.76 3n5mD1 GLY 45 HA2 -0.02 0.06 0.21 -0.51 4.01 3.76 3n5mD1 GLY 45 HA3 -0.02 0.17 0.59 -0.51 4.01 4.24 3n5mD1 LYS 46 H -0.01 -0.06 -0.18 -0.55 8.42 7.62 3n5mD1 LYS 46 HA -0.12 0.14 0.58 -0.75 4.32 4.16 3n5mD1 LYS 46 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 3n5mD1 LYS 46 HB3 -0.08 -0.11 0.03 -0.04 1.79 1.59 3n5mD1 LYS 46 HG2 -0.75 0.10 -0.14 -0.04 1.46 0.64 3n5mD1 LYS 46 HG3 -0.21 0.02 0.07 -0.04 1.46 1.30 3n5mD1 LYS 46 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 3n5mD1 LYS 46 HD3 0.03 -0.09 -0.04 -0.04 1.68 1.55 3n5mD1 LYS 46 HE2 0.07 -0.04 0.02 -0.04 2.99 3.01 3n5mD1 LYS 46 HE3 -0.20 0.04 -0.01 -0.04 2.99 2.78 3n5mD1 ARG 47 H -0.20 0.18 0.23 -0.55 8.46 8.12 3n5mD1 ARG 47 HA -0.00 0.00 1.12 -0.75 4.34 4.70 3n5mD1 ARG 47 HB2 -0.08 0.00 0.10 -0.04 1.90 1.88 3n5mD1 ARG 47 HB3 0.13 0.00 0.00 -0.04 1.80 1.89 3n5mD1 ARG 47 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 3n5mD1 ARG 47 HG3 -0.07 0.10 -0.17 -0.04 1.67 1.48 3n5mD1 ARG 47 HD2 -0.11 -0.00 -0.08 -0.04 3.22 2.99 3n5mD1 ARG 47 HD3 -0.18 0.00 -0.02 -0.04 3.22 2.98 3n5mD1 TYR 48 H 0.30 0.65 0.37 -0.55 8.29 9.07 3n5mD1 TYR 48 HA 0.17 0.35 0.96 -0.75 4.56 5.28 3n5mD1 TYR 48 HB2 -0.02 -0.12 -0.08 -0.04 3.06 2.80 3n5mD1 TYR 48 HB3 -0.01 0.05 -0.27 -0.04 2.98 2.71 3n5mD1 TYR 48 HD2 0.02 0.02 -0.19 -0.04 7.15 6.96 3n5mD1 TYR 48 HE2 0.00 0.03 -0.12 -0.04 6.85 6.73 3n5mD1 LEU 49 H -0.19 0.82 0.39 -0.55 8.37 8.84 3n5mD1 LEU 49 HA -1.23 0.08 0.81 -0.75 4.35 3.26 3n5mD1 LEU 49 HB2 -1.61 -0.02 0.16 -0.04 1.64 0.12 3n5mD1 LEU 49 HB3 -0.24 0.01 0.25 -0.04 1.64 1.61 3n5mD1 LEU 49 HG -0.36 0.05 -0.29 -0.04 1.64 1.00 3n5mD1 LEU 49 HD13 -0.96 0.01 -0.01 -0.04 0.93 -0.08 3n5mD1 LEU 49 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 3n5mD1 ASP 50 H -0.27 0.79 0.41 -0.55 8.40 8.79 3n5mD1 ASP 50 HA -0.10 0.03 0.73 -0.75 4.63 4.54 3n5mD1 ASP 50 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.66 3n5mD1 ASP 50 HB3 0.08 0.04 0.27 -0.04 2.70 3.05 3n5mD1 GLY 51 H -0.11 0.44 0.24 -0.55 8.43 8.45 3n5mD1 GLY 51 HA2 -0.10 0.02 0.26 -0.51 4.01 3.67 3n5mD1 GLY 51 HA3 -0.11 0.10 0.29 -0.51 4.01 3.78 3n5mD1 SER 53 HA 0.01 0.03 0.20 -0.75 4.49 3.97 3n5mD1 SER 53 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.86 3n5mD1 SER 53 HB3 -0.02 -0.31 -0.04 -0.04 3.93 3.52 3n5mD1 GLY 54 H 0.04 0.20 0.04 -0.55 8.43 8.17 3n5mD1 GLY 54 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 3n5mD1 GLY 54 HA3 0.06 0.01 0.56 -0.51 4.01 4.14 3n5mD1 LEU 55 H 0.04 0.16 0.06 -0.55 8.37 8.09 3n5mD1 LEU 55 HA -0.13 0.20 0.47 -0.75 4.35 4.13 3n5mD1 LEU 55 HB2 0.10 -0.07 0.08 -0.04 1.64 1.71 3n5mD1 LEU 55 HB3 0.25 -0.02 0.15 -0.04 1.64 1.97 3n5mD1 LEU 55 HG 0.02 0.10 -0.10 -0.04 1.64 1.62 3n5mD1 LEU 55 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3n5mD1 LEU 55 HD23 0.09 0.01 -0.00 -0.04 0.89 0.95 3n5mD1 TRP 56 H -0.22 0.23 -0.27 -0.55 7.97 7.17 3n5mD1 TRP 56 HA 0.01 0.19 0.29 -0.75 4.62 4.35 3n5mD1 TRP 56 HB2 0.03 0.05 0.18 -0.04 3.23 3.45 3n5mD1 TRP 56 HB3 0.03 0.06 0.18 -0.04 3.23 3.46 3n5mD1 TRP 56 HD1 0.01 0.09 -0.42 -0.04 7.22 6.85 3n5mD1 TRP 56 HE1 -0.03 0.02 -0.13 -0.04 10.20 10.02 3n5mD1 TRP 56 HE3 0.02 0.11 -0.05 -0.04 7.59 7.63 3n5mD1 TRP 56 HZ2 -0.02 0.06 -0.20 -0.04 7.44 7.24 3n5mD1 TRP 56 HZ3 0.01 0.06 -0.18 -0.04 7.13 6.98 3n5mD1 TRP 56 HH2 -0.00 0.10 -0.26 -0.04 7.19 6.99 3n5mD1 CYS 57 H 0.08 0.37 -0.12 -0.55 8.50 8.28 3n5mD1 CYS 57 HA 0.12 0.27 1.05 -0.75 4.58 5.26 3n5mD1 CYS 57 HB2 0.07 -0.10 -0.18 -0.04 2.97 2.72 3n5mD1 CYS 57 HB3 0.13 0.08 -0.19 -0.04 2.97 2.96 3n5mD1 VAL 58 H -0.02 0.50 0.08 -0.55 8.24 8.25 3n5mD1 VAL 58 HA -0.05 0.29 0.58 -0.75 4.13 4.21 3n5mD1 VAL 58 HB -0.33 -0.03 0.05 -0.04 2.12 1.76 3n5mD1 VAL 58 HG13 -0.70 -0.04 -0.12 -0.04 0.97 0.06 3n5mD1 VAL 58 HG23 -0.17 0.06 -0.14 -0.04 0.95 0.66 3n5mD1 ASN 59 H -0.01 0.40 0.04 -0.55 8.53 8.42 3n5mD1 ASN 59 HA 0.01 0.11 0.16 -0.75 4.76 4.28 3n5mD1 ASN 59 HB2 0.01 -0.03 0.22 -0.04 2.88 3.04 3n5mD1 ASN 59 HB3 0.05 0.06 0.07 -0.04 2.79 2.92 3n5mD1 ASN 59 HD21 0.14 0.15 0.09 -0.04 7.03 7.36 3n5mD1 ASN 59 HD22 0.14 0.31 0.16 -0.04 7.74 8.31 3n5mD1 SER 60 H -0.04 0.10 -0.02 -0.55 8.46 7.95 3n5mD1 SER 60 HA -0.00 0.13 0.64 -0.75 4.49 4.50 3n5mD1 SER 60 HB2 -0.10 0.02 0.05 -0.04 3.95 3.88 3n5mD1 SER 60 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.90 3n5mD1 GLY 61 H -0.07 0.24 -0.42 -0.55 8.43 7.63 3n5mD1 GLY 61 HA2 -0.06 0.13 0.33 -0.51 4.01 3.90 3n5mD1 GLY 61 HA3 0.04 0.08 0.59 -0.51 4.01 4.22 3n5mD1 TYR 62 H 0.24 0.72 0.24 -0.55 8.29 8.93 3n5mD1 TYR 62 HA 0.11 0.13 0.60 -0.75 4.56 4.65 3n5mD1 TYR 62 HB2 0.06 -0.08 -0.30 -0.04 3.06 2.71 3n5mD1 TYR 62 HB3 0.02 -0.04 -0.25 -0.04 2.98 2.67 3n5mD1 TYR 62 HD2 -0.03 0.10 -0.11 -0.04 7.15 7.06 3n5mD1 TYR 62 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.73 3n5mD1 GLY 63 H 0.19 0.17 0.08 -0.55 8.43 8.33 3n5mD1 GLY 63 HA2 0.12 0.06 0.32 -0.51 4.01 3.99 3n5mD1 GLY 63 HA3 0.12 0.08 0.55 -0.51 4.01 4.26 3n5mD1 ARG 64 H 0.36 0.16 -0.16 -0.55 8.46 8.27 3n5mD1 ARG 64 HA 0.07 0.15 0.64 -0.75 4.34 4.44 3n5mD1 ARG 64 HB2 -0.05 0.03 0.13 -0.04 1.90 1.96 3n5mD1 ARG 64 HB3 -0.06 -0.21 0.02 -0.04 1.80 1.51 3n5mD1 ARG 64 HG2 0.09 0.12 -0.32 -0.04 1.67 1.52 3n5mD1 ARG 64 HG3 -0.09 0.06 -0.10 -0.04 1.67 1.50 3n5mD1 ARG 64 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.03 3n5mD1 ARG 64 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3n5mD1 LYS 65 H 0.05 0.33 0.21 -0.55 8.42 8.46 3n5mD1 LYS 65 HA 0.05 0.09 0.43 -0.75 4.32 4.14 3n5mD1 LYS 65 HB2 0.03 0.11 0.15 -0.04 1.87 2.12 3n5mD1 LYS 65 HB3 0.02 0.00 0.07 -0.04 1.79 1.85 3n5mD1 LYS 65 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 3n5mD1 LYS 65 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 3n5mD1 LYS 65 HD2 0.02 0.04 0.03 -0.04 1.69 1.73 3n5mD1 LYS 65 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 3n5mD1 LYS 65 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3n5mD1 LYS 65 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 3n5mD1 GLU 66 H 0.01 0.14 -0.11 -0.55 8.60 8.09 3n5mD1 GLU 66 HA 0.01 0.08 0.35 -0.75 4.29 3.97 3n5mD1 GLU 66 HB2 -0.03 0.02 0.00 -0.04 2.09 2.04 3n5mD1 GLU 66 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.98 3n5mD1 GLU 66 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 3n5mD1 GLU 66 HG3 0.00 -0.02 0.07 -0.04 2.34 2.34 3n5mD1 LEU 67 H -0.06 0.11 -0.37 -0.55 8.37 7.51 3n5mD1 LEU 67 HA -0.10 0.07 0.47 -0.75 4.35 4.03 3n5mD1 LEU 67 HB2 -0.31 0.12 0.08 -0.04 1.64 1.48 3n5mD1 LEU 67 HB3 -0.39 0.03 0.01 -0.04 1.64 1.24 3n5mD1 LEU 67 HG -0.25 -0.10 -0.02 -0.04 1.64 1.23 3n5mD1 LEU 67 HD13 -0.89 0.03 -0.02 -0.04 0.93 0.01 3n5mD1 LEU 67 HD23 -0.20 0.02 -0.12 -0.04 0.89 0.54 3n5mD1 ALA 68 H 0.06 0.35 -0.18 -0.55 8.40 8.08 3n5mD1 ALA 68 HA 0.09 0.06 0.41 -0.75 4.34 4.15 3n5mD1 ALA 68 HB3 0.06 0.03 0.09 -0.04 1.41 1.56 3n5mD1 GLU 69 H 0.04 0.53 -0.14 -0.55 8.60 8.48 3n5mD1 GLU 69 HA 0.15 0.02 0.42 -0.75 4.29 4.13 3n5mD1 GLU 69 HB2 0.03 0.11 0.13 -0.04 2.09 2.32 3n5mD1 GLU 69 HB3 0.07 -0.04 0.02 -0.04 1.99 1.99 3n5mD1 GLU 69 HG2 0.04 0.12 0.07 -0.04 2.34 2.53 3n5mD1 GLU 69 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.26 3n5mD1 ALA 70 H 0.01 0.48 -0.19 -0.55 8.40 8.15 3n5mD1 ALA 70 HA -0.00 0.00 0.36 -0.75 4.34 3.94 3n5mD1 ALA 70 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 3n5mD1 ALA 71 H 0.03 0.48 -0.18 -0.55 8.40 8.18 3n5mD1 ALA 71 HA -0.00 0.03 0.51 -0.75 4.34 4.12 3n5mD1 ALA 71 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3n5mD1 TYR 72 H 0.16 0.52 -0.16 -0.55 8.29 8.25 3n5mD1 TYR 72 HA -0.01 -0.00 0.38 -0.75 4.56 4.18 3n5mD1 TYR 72 HB2 0.00 0.06 0.11 -0.04 3.06 3.19 3n5mD1 TYR 72 HB3 -0.00 0.07 0.19 -0.04 2.98 3.20 3n5mD1 TYR 72 HD2 -0.00 -0.01 0.01 -0.04 7.15 7.10 3n5mD1 TYR 72 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3n5mD1 LYS 73 H 0.02 0.68 -0.09 -0.55 8.42 8.47 3n5mD1 LYS 73 HA -0.25 0.02 0.40 -0.75 4.32 3.74 3n5mD1 LYS 73 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.85 3n5mD1 LYS 73 HB3 -0.04 0.09 0.14 -0.04 1.79 1.94 3n5mD1 LYS 73 HG2 -0.07 -0.01 -0.25 -0.04 1.46 1.10 3n5mD1 LYS 73 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 3n5mD1 LYS 73 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 3n5mD1 LYS 73 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 3n5mD1 LYS 73 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3n5mD1 LYS 73 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3n5mD1 GLN 74 H -0.04 0.47 -0.17 -0.55 8.47 8.18 3n5mD1 GLN 74 HA -0.07 0.01 0.51 -0.75 4.36 4.06 3n5mD1 GLN 74 HB2 -0.05 0.01 0.11 -0.04 2.15 2.17 3n5mD1 GLN 74 HB3 -0.05 0.08 0.12 -0.04 2.02 2.13 3n5mD1 GLN 74 HG2 -0.10 0.03 -0.44 -0.04 2.40 1.85 3n5mD1 GLN 74 HG3 -0.09 0.10 -0.24 -0.04 2.39 2.12 3n5mD1 GLN 74 HE21 -0.09 -0.06 0.08 -0.04 6.97 6.86 3n5mD1 GLN 74 HE22 -0.11 0.51 0.19 -0.04 7.69 8.23 3n5mD1 LEU 75 H -0.03 0.57 -0.13 -0.55 8.37 8.23 3n5mD1 LEU 75 HA -0.02 -0.01 0.35 -0.75 4.35 3.91 3n5mD1 LEU 75 HB2 0.04 0.13 0.14 -0.04 1.64 1.90 3n5mD1 LEU 75 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.58 3n5mD1 LEU 75 HG 0.01 0.07 0.08 -0.04 1.64 1.76 3n5mD1 LEU 75 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 3n5mD1 LEU 75 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.89 3n5mD1 GLN 76 H -0.14 0.37 -0.39 -0.55 8.47 7.77 3n5mD1 GLN 76 HA -0.07 0.05 0.60 -0.75 4.36 4.18 3n5mD1 GLN 76 HB2 -0.21 0.16 0.09 -0.04 2.15 2.15 3n5mD1 GLN 76 HB3 -0.14 -0.08 0.07 -0.04 2.02 1.84 3n5mD1 GLN 76 HG2 -0.18 -0.06 0.02 -0.04 2.40 2.13 3n5mD1 GLN 76 HG3 -0.45 0.19 0.05 -0.04 2.39 2.14 3n5mD1 GLN 76 HE21 -0.16 -0.05 -0.01 -0.04 6.97 6.71 3n5mD1 GLN 76 HE22 -0.12 -0.01 0.01 -0.04 7.69 7.52 3n5mD1 THR 77 H -0.07 0.31 -0.43 -0.55 8.28 7.53 3n5mD1 THR 77 HA -0.05 0.11 0.78 -0.75 4.39 4.48 3n5mD1 THR 77 HB -0.07 -0.02 0.19 -0.04 4.32 4.38 3n5mD1 THR 77 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.03 3n5mD1 LEU 78 H -0.06 0.49 0.13 -0.55 8.37 8.39 3n5mD1 LEU 78 HA -0.01 0.05 0.40 -0.75 4.35 4.04 3n5mD1 LEU 78 HB2 -0.06 0.10 0.01 -0.04 1.64 1.65 3n5mD1 LEU 78 HB3 -0.09 -0.08 0.11 -0.04 1.64 1.54 3n5mD1 LEU 78 HG -0.01 -0.06 -0.24 -0.04 1.64 1.28 3n5mD1 LEU 78 HD13 0.07 0.02 0.12 -0.04 0.93 1.09 3n5mD1 LEU 78 HD23 -0.15 -0.02 -0.00 -0.04 0.89 0.69 3n5mD1 SER 79 H 0.02 0.16 0.08 -0.55 8.46 8.18 3n5mD1 SER 79 HA -0.01 0.07 0.74 -0.75 4.49 4.54 3n5mD1 SER 79 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 3n5mD1 SER 79 HB3 0.02 0.12 0.16 -0.04 3.93 4.19 3n5mD1 TYR 80 H 0.14 0.18 0.04 -0.55 8.29 8.10 3n5mD1 TYR 80 HA -0.00 0.15 0.80 -0.75 4.56 4.75 3n5mD1 TYR 80 HB2 0.04 0.01 -0.21 -0.04 3.06 2.86 3n5mD1 TYR 80 HB3 0.05 -0.04 -0.02 -0.04 2.98 2.93 3n5mD1 TYR 80 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.06 3n5mD1 TYR 80 HE2 0.06 0.07 -0.04 -0.04 6.85 6.89 3n5mD1 PHE 81 H -0.46 0.34 0.12 -0.55 8.34 7.79 3n5mD1 PHE 81 HA -0.21 0.09 0.39 -0.75 4.62 4.14 3n5mD1 PHE 81 HB2 -0.06 -0.08 -0.13 -0.04 3.15 2.84 3n5mD1 PHE 81 HB3 0.07 0.02 -0.12 -0.04 3.06 2.99 3n5mD1 PHE 81 HD2 -0.02 0.09 0.06 -0.04 7.28 7.37 3n5mD1 PHE 81 HE2 -0.00 -0.07 0.08 -0.04 7.38 7.35 3n5mD1 PHE 81 HZ 0.00 -0.05 0.06 -0.04 7.32 7.29 3n5mD1 PRO 82 HA -0.24 0.20 0.24 -0.51 4.44 4.13 3n5mD1 PRO 82 HB2 -0.15 -0.02 -0.14 -0.04 2.28 1.94 3n5mD1 PRO 82 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 3n5mD1 PRO 82 HG2 -0.34 0.02 0.02 -0.04 2.03 1.69 3n5mD1 PRO 82 HG3 -0.12 0.03 0.03 -0.04 2.03 1.92 3n5mD1 PRO 82 HD2 -1.32 0.09 0.08 -0.04 3.68 2.49 3n5mD1 PRO 82 HD3 -0.80 0.11 0.14 -0.04 3.65 3.05 3n5mD1 SER 84 HA 0.04 -0.02 0.35 -0.75 4.49 4.11 3n5mD1 SER 84 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 3n5mD1 SER 84 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 3n5mD1 GLN 85 H -0.03 0.09 -0.73 -0.55 8.47 7.25 3n5mD1 GLN 85 HA 0.06 0.06 0.80 -0.75 4.36 4.52 3n5mD1 GLN 85 HB2 0.05 0.14 0.11 -0.04 2.15 2.41 3n5mD1 GLN 85 HB3 0.34 -0.17 0.25 -0.04 2.02 2.40 3n5mD1 GLN 85 HG2 -0.06 -0.03 -0.08 -0.04 2.40 2.19 3n5mD1 GLN 85 HG3 0.02 -0.05 0.03 -0.04 2.39 2.34 3n5mD1 GLN 85 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 3n5mD1 GLN 85 HE22 -0.01 -0.04 -0.09 -0.04 7.69 7.51 3n5mD1 SER 86 H 0.20 0.09 0.19 -0.55 8.46 8.39 3n5mD1 SER 86 HA -0.08 0.26 0.83 -0.75 4.49 4.74 3n5mD1 SER 86 HB2 -0.01 0.06 -0.21 -0.04 3.95 3.75 3n5mD1 SER 86 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.76 3n5mD1 HIS 87 H -0.41 0.23 0.21 -0.55 8.41 7.90 3n5mD1 HIS 87 HA -0.14 0.16 0.48 -0.75 4.63 4.38 3n5mD1 HIS 87 HB2 -0.09 -0.08 0.16 -0.04 3.26 3.21 3n5mD1 HIS 87 HB3 -0.10 0.16 0.10 -0.04 3.20 3.32 3n5mD1 HIS 87 HD2 -0.01 0.16 -0.09 -0.04 6.97 6.99 3n5mD1 HIS 87 HE1 -0.19 0.03 -0.11 -0.04 7.75 7.43 3n5mD1 GLU 88 H 0.02 0.21 0.15 -0.55 8.60 8.44 3n5mD1 GLU 88 HA -0.01 0.06 0.36 -0.75 4.29 3.95 3n5mD1 GLU 88 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 3n5mD1 GLU 88 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3n5mD1 GLU 88 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.26 3n5mD1 GLU 88 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 3n5mD1 PRO 89 HA -0.01 0.08 0.44 -0.51 4.44 4.44 3n5mD1 PRO 89 HB2 0.06 0.06 0.02 -0.04 2.28 2.38 3n5mD1 PRO 89 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 3n5mD1 PRO 89 HG2 -0.09 0.10 0.08 -0.04 2.03 2.08 3n5mD1 PRO 89 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 3n5mD1 PRO 89 HD2 0.18 0.06 0.01 -0.04 3.68 3.89 3n5mD1 PRO 89 HD3 0.01 0.09 0.16 -0.04 3.65 3.86 3n5mD1 ALA 90 H 0.09 0.18 -0.28 -0.55 8.40 7.85 3n5mD1 ALA 90 HA -0.35 0.05 0.46 -0.75 4.34 3.75 3n5mD1 ALA 90 HB3 -0.44 0.06 0.10 -0.04 1.41 1.09 3n5mD1 ILE 91 H -0.06 0.39 -0.07 -0.55 8.25 7.96 3n5mD1 ILE 91 HA 0.02 0.07 0.46 -0.75 4.18 3.97 3n5mD1 ILE 91 HB -0.01 0.04 0.17 -0.04 1.89 2.05 3n5mD1 ILE 91 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 3n5mD1 ILE 91 HG13 -0.07 0.10 0.09 -0.04 1.21 1.29 3n5mD1 ILE 91 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 3n5mD1 ILE 91 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 3n5mD1 LYS 92 H 0.00 0.68 0.00 -0.55 8.42 8.55 3n5mD1 LYS 92 HA 0.02 0.03 0.45 -0.75 4.32 4.07 3n5mD1 LYS 92 HB2 -0.00 0.08 0.12 -0.04 1.87 2.02 3n5mD1 LYS 92 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3n5mD1 LYS 92 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 3n5mD1 LYS 92 HG3 0.00 0.04 0.06 -0.04 1.46 1.51 3n5mD1 LYS 92 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 3n5mD1 LYS 92 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 3n5mD1 LYS 92 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3n5mD1 LYS 92 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3n5mD1 LEU 93 H 0.01 0.49 -0.26 -0.55 8.37 8.07 3n5mD1 LEU 93 HA 0.02 0.03 0.50 -0.75 4.35 4.15 3n5mD1 LEU 93 HB2 -0.05 0.07 0.10 -0.04 1.64 1.72 3n5mD1 LEU 93 HB3 -0.00 0.07 0.13 -0.04 1.64 1.80 3n5mD1 LEU 93 HG 0.21 -0.03 -0.23 -0.04 1.64 1.54 3n5mD1 LEU 93 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 3n5mD1 LEU 93 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 3n5mD1 ALA 94 H 0.19 0.65 -0.08 -0.55 8.40 8.62 3n5mD1 ALA 94 HA 0.10 -0.02 0.39 -0.75 4.34 4.06 3n5mD1 ALA 94 HB3 0.09 0.03 0.14 -0.04 1.41 1.62 3n5mD1 GLU 95 H 0.06 0.52 -0.17 -0.55 8.60 8.47 3n5mD1 GLU 95 HA 0.05 0.03 0.51 -0.75 4.29 4.13 3n5mD1 GLU 95 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 3n5mD1 GLU 95 HB3 0.05 0.11 0.16 -0.04 1.99 2.27 3n5mD1 GLU 95 HG2 0.07 -0.00 -0.29 -0.04 2.34 2.07 3n5mD1 GLU 95 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 3n5mD1 LYS 96 H 0.07 0.47 -0.21 -0.55 8.42 8.19 3n5mD1 LYS 96 HA 0.15 0.00 0.43 -0.75 4.32 4.15 3n5mD1 LYS 96 HB2 0.06 0.07 0.16 -0.04 1.87 2.12 3n5mD1 LYS 96 HB3 0.02 0.08 0.20 -0.04 1.79 2.05 3n5mD1 LYS 96 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3n5mD1 LYS 96 HG3 -0.09 -0.01 -0.14 -0.04 1.46 1.18 3n5mD1 LYS 96 HD2 0.41 -0.00 -0.01 -0.04 1.69 2.05 3n5mD1 LYS 96 HD3 0.27 -0.04 0.12 -0.04 1.68 1.99 3n5mD1 LYS 96 HE2 0.10 0.01 0.01 -0.04 2.99 3.08 3n5mD1 LYS 96 HE3 0.11 0.00 0.00 -0.04 2.99 3.06 3n5mD1 LEU 97 H 0.08 0.81 -0.04 -0.55 8.37 8.68 3n5mD1 LEU 97 HA 0.15 0.00 0.42 -0.75 4.35 4.17 3n5mD1 LEU 97 HB2 0.06 0.10 0.06 -0.04 1.64 1.82 3n5mD1 LEU 97 HB3 0.07 -0.06 -0.09 -0.04 1.64 1.52 3n5mD1 LEU 97 HG 0.07 0.13 -0.01 -0.04 1.64 1.79 3n5mD1 LEU 97 HD13 0.15 -0.03 -0.17 -0.04 0.93 0.84 3n5mD1 LEU 97 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3n5mD1 ASN 98 H 0.10 0.47 -0.34 -0.55 8.53 8.22 3n5mD1 ASN 98 HA 0.15 -0.04 0.46 -0.75 4.76 4.58 3n5mD1 ASN 98 HB2 0.07 0.14 0.15 -0.04 2.88 3.20 3n5mD1 ASN 98 HB3 0.09 0.16 0.19 -0.04 2.79 3.19 3n5mD1 ASN 98 HD21 0.05 -0.07 0.03 -0.04 7.03 6.99 3n5mD1 ASN 98 HD22 0.07 0.08 -0.02 -0.04 7.74 7.83 3n5mD1 GLU 99 H 0.18 0.46 -0.14 -0.55 8.60 8.55 3n5mD1 GLU 99 HA 0.14 0.01 0.45 -0.75 4.29 4.13 3n5mD1 GLU 99 HB2 0.32 0.21 0.20 -0.04 2.09 2.78 3n5mD1 GLU 99 HB3 0.17 -0.04 -0.04 -0.04 1.99 2.04 3n5mD1 GLU 99 HG2 0.10 -0.05 0.04 -0.04 2.34 2.39 3n5mD1 GLU 99 HG3 0.13 0.18 0.10 -0.04 2.34 2.71 3n5mD1 TRP 100 H 0.56 0.54 -0.07 -0.55 7.97 8.47 3n5mD1 TRP 100 HA 0.12 0.01 0.43 -0.75 4.62 4.42 3n5mD1 TRP 100 HB2 0.23 0.06 0.16 -0.04 3.23 3.64 3n5mD1 TRP 100 HB3 0.36 -0.05 -0.06 -0.04 3.23 3.45 3n5mD1 TRP 100 HD1 0.10 0.09 0.03 -0.04 7.22 7.40 3n5mD1 TRP 100 HE1 0.06 -0.03 -0.04 -0.04 10.20 10.15 3n5mD1 TRP 100 HE3 -0.30 -0.01 -0.01 -0.04 7.59 7.23 3n5mD1 TRP 100 HZ2 0.03 0.16 0.07 -0.04 7.44 7.66 3n5mD1 TRP 100 HZ3 -0.13 -0.03 0.03 -0.04 7.13 6.96 3n5mD1 TRP 100 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 3n5mD1 LEU 101 H 0.30 0.55 -0.25 -0.55 8.37 8.43 3n5mD1 LEU 101 HA 0.14 -0.00 0.44 -0.75 4.35 4.18 3n5mD1 LEU 101 HB2 0.10 0.01 0.09 -0.04 1.64 1.81 3n5mD1 LEU 101 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.43 3n5mD1 LEU 101 HG -0.07 0.11 -0.01 -0.04 1.64 1.63 3n5mD1 LEU 101 HD13 -0.41 -0.03 -0.18 -0.04 0.93 0.26 3n5mD1 LEU 101 HD23 -0.80 -0.01 -0.07 -0.04 0.89 -0.04 3n5mD1 GLY 102 H 0.19 0.33 -0.39 -0.55 8.43 8.01 3n5mD1 GLY 102 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 3n5mD1 GLY 102 HA3 0.15 0.11 0.75 -0.51 4.01 4.51 3n5mD1 GLY 103 H 0.24 0.11 -0.09 -0.55 8.43 8.15 3n5mD1 GLY 103 HA2 0.13 -0.16 0.36 -0.51 4.01 3.83 3n5mD1 GLY 103 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 3n5mD1 GLU 104 H -0.32 0.15 0.11 -0.55 8.60 8.00 3n5mD1 GLU 104 HA -0.03 0.01 0.42 -0.75 4.29 3.93 3n5mD1 GLU 104 HB2 -0.12 0.01 0.18 -0.04 2.09 2.11 3n5mD1 GLU 104 HB3 -0.07 0.02 -0.00 -0.04 1.99 1.90 3n5mD1 GLU 104 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 3n5mD1 GLU 104 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 3n5mD1 TYR 105 H 0.07 0.20 0.15 -0.55 8.29 8.17 3n5mD1 TYR 105 HA -0.08 0.30 0.79 -0.75 4.56 4.82 3n5mD1 TYR 105 HB2 -0.07 -0.05 -0.14 -0.04 3.06 2.76 3n5mD1 TYR 105 HB3 -0.12 -0.04 -0.18 -0.04 2.98 2.61 3n5mD1 TYR 105 HD2 -0.08 -0.12 -0.55 -0.04 7.15 6.36 3n5mD1 TYR 105 HE2 -0.10 0.19 -0.36 -0.04 6.85 6.55 3n5mD1 VAL 106 H -0.03 0.68 0.29 -0.55 8.24 8.64 3n5mD1 VAL 106 HA -0.17 0.12 0.87 -0.75 4.13 4.20 3n5mD1 VAL 106 HB -0.39 0.02 0.09 -0.04 2.12 1.81 3n5mD1 VAL 106 HG13 -0.84 0.02 -0.03 -0.04 0.97 0.08 3n5mD1 VAL 106 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.57 3n5mD1 ILE 107 H -0.21 0.17 0.13 -0.55 8.25 7.78 3n5mD1 ILE 107 HA -0.23 0.28 0.87 -0.75 4.18 4.34 3n5mD1 ILE 107 HB -0.46 -0.02 0.08 -0.04 1.89 1.45 3n5mD1 ILE 107 HG12 -0.12 0.00 -0.09 -0.04 1.49 1.24 3n5mD1 ILE 107 HG13 -0.12 0.01 -0.01 -0.04 1.21 1.05 3n5mD1 ILE 107 HG23 -0.75 -0.02 -0.29 -0.04 0.93 -0.17 3n5mD1 ILE 107 HD13 -0.11 0.00 -0.34 -0.04 0.88 0.39 3n5mD1 PHE 108 H -0.12 0.66 0.33 -0.55 8.34 8.66 3n5mD1 PHE 108 HA -0.17 0.20 0.96 -0.75 4.62 4.85 3n5mD1 PHE 108 HB2 -0.16 0.04 0.03 -0.04 3.15 3.02 3n5mD1 PHE 108 HB3 -0.13 -0.07 0.12 -0.04 3.06 2.94 3n5mD1 PHE 108 HD2 0.07 -0.07 -0.25 -0.04 7.28 6.99 3n5mD1 PHE 108 HE2 0.28 -0.01 -0.05 -0.04 7.38 7.56 3n5mD1 PHE 108 HZ 0.34 0.01 -0.07 -0.04 7.32 7.56 3n5mD1 PHE 109 H -0.43 0.24 0.08 -0.55 8.34 7.68 3n5mD1 PHE 109 HA 0.01 0.15 0.76 -0.75 4.62 4.79 3n5mD1 PHE 109 HB2 -0.16 0.11 -0.05 -0.04 3.15 3.01 3n5mD1 PHE 109 HB3 -0.03 -0.10 -0.05 -0.04 3.06 2.84 3n5mD1 PHE 109 HD2 -0.09 0.12 0.00 -0.04 7.28 7.27 3n5mD1 PHE 109 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 3n5mD1 PHE 109 HZ -0.04 -0.05 -0.08 -0.04 7.32 7.10 3n5mD1 SER 110 H 0.23 0.68 0.19 -0.55 8.46 9.01 3n5mD1 SER 110 HA 0.23 0.14 0.65 -0.75 4.49 4.75 3n5mD1 SER 110 HB2 0.16 0.04 -0.25 -0.04 3.95 3.85 3n5mD1 SER 110 HB3 0.15 -0.24 -0.02 -0.04 3.93 3.78 3n5mD1 ASN 111 H 0.14 0.09 0.10 -0.55 8.53 8.31 3n5mD1 ASN 111 HA 0.10 0.18 0.67 -0.75 4.76 4.96 3n5mD1 ASN 111 HB2 0.11 -0.04 0.05 -0.04 2.88 2.96 3n5mD1 ASN 111 HB3 0.10 0.07 -0.09 -0.04 2.79 2.83 3n5mD1 ASN 111 HD21 0.22 -0.12 -0.07 -0.04 7.03 7.03 3n5mD1 ASN 111 HD22 0.15 0.02 0.02 -0.04 7.74 7.89 3n5mD1 SER 112 H 0.09 -0.01 0.08 -0.55 8.46 8.07 3n5mD1 SER 112 HA 0.06 0.36 0.89 -0.75 4.49 5.04 3n5mD1 SER 112 HB2 0.05 0.03 0.15 -0.04 3.95 4.13 3n5mD1 SER 112 HB3 0.06 0.14 -0.04 -0.04 3.93 4.04 3n5mD1 GLY 113 H 0.06 0.25 0.18 -0.55 8.43 8.37 3n5mD1 GLY 113 HA2 0.03 0.13 0.51 -0.51 4.01 4.18 3n5mD1 GLY 113 HA3 0.04 0.15 0.34 -0.51 4.01 4.03 3n5mD1 SER 114 H 0.02 0.07 -0.06 -0.55 8.46 7.95 3n5mD1 SER 114 HA -0.08 0.32 0.56 -0.75 4.49 4.54 3n5mD1 SER 114 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 3n5mD1 SER 114 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 3n5mD1 GLU 115 H 0.01 -0.01 -0.22 -0.55 8.60 7.84 3n5mD1 GLU 115 HA 0.01 0.14 0.49 -0.75 4.29 4.17 3n5mD1 GLU 115 HB2 0.07 -0.11 0.11 -0.04 2.09 2.12 3n5mD1 GLU 115 HB3 0.11 0.07 -0.03 -0.04 1.99 2.10 3n5mD1 GLU 115 HG2 0.06 0.13 0.04 -0.04 2.34 2.52 3n5mD1 GLU 115 HG3 0.04 -0.03 0.04 -0.04 2.34 2.36 3n5mD1 ALA 116 H 0.00 0.39 -0.29 -0.55 8.40 7.95 3n5mD1 ALA 116 HA -0.00 0.05 0.30 -0.75 4.34 3.93 3n5mD1 ALA 116 HB3 -0.01 0.04 0.02 -0.04 1.41 1.43 3n5mD1 ASN 117 H -0.15 0.44 -0.19 -0.55 8.53 8.08 3n5mD1 ASN 117 HA -0.39 0.04 0.48 -0.75 4.76 4.14 3n5mD1 ASN 117 HB2 -0.27 0.10 0.20 -0.04 2.88 2.86 3n5mD1 ASN 117 HB3 -0.63 0.02 -0.04 -0.04 2.79 2.10 3n5mD1 ASN 117 HD21 0.01 -0.14 0.06 -0.04 7.03 6.92 3n5mD1 ASN 117 HD22 -0.09 0.59 0.18 -0.04 7.74 8.39 3n5mD1 GLU 118 H -0.25 0.48 -0.10 -0.55 8.60 8.18 3n5mD1 GLU 118 HA -0.31 0.08 0.39 -0.75 4.29 3.70 3n5mD1 GLU 118 HB2 -0.04 0.03 0.15 -0.04 2.09 2.18 3n5mD1 GLU 118 HB3 0.01 0.00 -0.05 -0.04 1.99 1.91 3n5mD1 GLU 118 HG2 -0.11 0.03 0.01 -0.04 2.34 2.23 3n5mD1 GLU 118 HG3 -0.03 -0.12 -0.05 -0.04 2.34 2.10 3n5mD1 THR 119 H -0.14 0.50 -0.32 -0.55 8.28 7.77 3n5mD1 THR 119 HA -0.15 0.01 0.35 -0.75 4.39 3.85 3n5mD1 THR 119 HB -0.14 0.13 0.05 -0.04 4.32 4.32 3n5mD1 THR 119 HG23 -0.44 -0.01 -0.14 -0.04 1.22 0.58 3n5mD1 ALA 120 H -0.26 0.40 -0.27 -0.55 8.40 7.72 3n5mD1 ALA 120 HA -0.16 -0.00 0.38 -0.75 4.34 3.80 3n5mD1 ALA 120 HB3 -0.22 0.04 0.01 -0.04 1.41 1.19 3n5mD1 PHE 121 H -0.35 0.46 -0.27 -0.55 8.34 7.64 3n5mD1 PHE 121 HA -0.31 0.05 0.34 -0.75 4.62 3.94 3n5mD1 PHE 121 HB2 -0.14 0.12 0.10 -0.04 3.15 3.19 3n5mD1 PHE 121 HB3 -0.33 0.02 -0.07 -0.04 3.06 2.64 3n5mD1 PHE 121 HD2 -0.41 -0.06 -0.16 -0.04 7.28 6.61 3n5mD1 PHE 121 HE2 -0.24 -0.02 -0.29 -0.04 7.38 6.78 3n5mD1 PHE 121 HZ -0.20 -0.01 -0.14 -0.04 7.32 6.93 3n5mD1 LYS 122 H 0.11 0.43 -0.19 -0.55 8.42 8.22 3n5mD1 LYS 122 HA 0.24 0.06 0.36 -0.75 4.32 4.23 3n5mD1 LYS 122 HB2 0.21 0.06 0.08 -0.04 1.87 2.18 3n5mD1 LYS 122 HB3 0.33 -0.03 -0.04 -0.04 1.79 2.00 3n5mD1 LYS 122 HG2 0.18 -0.01 -0.01 -0.04 1.46 1.59 3n5mD1 LYS 122 HG3 0.16 0.16 0.03 -0.04 1.46 1.77 3n5mD1 LYS 122 HD2 0.16 -0.05 -0.06 -0.04 1.69 1.70 3n5mD1 LYS 122 HD3 0.14 -0.04 -0.10 -0.04 1.68 1.64 3n5mD1 LYS 122 HE2 0.16 0.00 -0.09 -0.04 2.99 3.01 3n5mD1 LYS 122 HE3 0.13 0.02 -0.03 -0.04 2.99 3.06 3n5mD1 ILE 123 H -0.06 0.56 -0.15 -0.55 8.25 8.05 3n5mD1 ILE 123 HA -0.07 0.01 0.43 -0.75 4.18 3.80 3n5mD1 ILE 123 HB -0.23 0.09 0.09 -0.04 1.89 1.80 3n5mD1 ILE 123 HG12 -1.39 -0.03 -0.03 -0.04 1.49 -0.00 3n5mD1 ILE 123 HG13 -1.00 0.07 0.01 -0.04 1.21 0.24 3n5mD1 ILE 123 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 3n5mD1 ILE 123 HD13 -0.63 -0.03 -0.12 -0.04 0.88 0.05 3n5mD1 ALA 124 H 0.14 0.55 -0.25 -0.55 8.40 8.29 3n5mD1 ALA 124 HA 0.12 -0.03 0.33 -0.75 4.34 4.01 3n5mD1 ALA 124 HB3 0.36 0.03 -0.02 -0.04 1.41 1.75 3n5mD1 ARG 125 H 0.30 0.47 -0.17 -0.55 8.46 8.52 3n5mD1 ARG 125 HA 0.20 0.18 0.50 -0.75 4.34 4.47 3n5mD1 ARG 125 HB2 0.23 0.01 0.16 -0.04 1.90 2.25 3n5mD1 ARG 125 HB3 0.14 -0.06 0.00 -0.04 1.80 1.84 3n5mD1 ARG 125 HG2 0.07 0.11 0.12 -0.04 1.67 1.93 3n5mD1 ARG 125 HG3 0.34 0.06 0.05 -0.04 1.67 2.07 3n5mD1 ARG 125 HD2 0.25 -0.08 -0.02 -0.04 3.22 3.33 3n5mD1 ARG 125 HD3 0.14 -0.06 0.03 -0.04 3.22 3.28 3n5mD1 GLN 126 H 0.21 0.57 -0.11 -0.55 8.47 8.60 3n5mD1 GLN 126 HA 0.05 0.00 0.46 -0.75 4.36 4.12 3n5mD1 GLN 126 HB2 0.23 -0.03 0.08 -0.04 2.15 2.38 3n5mD1 GLN 126 HB3 0.38 0.03 0.07 -0.04 2.02 2.46 3n5mD1 GLN 126 HG2 -0.26 0.03 -0.25 -0.04 2.40 1.88 3n5mD1 GLN 126 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 3n5mD1 GLN 126 HE21 0.17 0.40 -0.32 -0.04 6.97 7.18 3n5mD1 GLN 126 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.55 3n5mD1 TYR 127 H 0.26 0.69 -0.15 -0.55 8.29 8.54 3n5mD1 TYR 127 HA -0.39 0.01 0.41 -0.75 4.56 3.84 3n5mD1 TYR 127 HB2 0.13 -0.04 0.06 -0.04 3.06 3.16 3n5mD1 TYR 127 HB3 -0.17 0.17 0.16 -0.04 2.98 3.10 3n5mD1 TYR 127 HD2 -0.63 0.09 0.00 -0.04 7.15 6.58 3n5mD1 TYR 127 HE2 -0.27 0.04 -0.04 -0.04 6.85 6.53 3n5mD1 TYR 128 H 0.02 0.56 -0.15 -0.55 8.29 8.17 3n5mD1 TYR 128 HA -0.35 -0.01 0.48 -0.75 4.56 3.93 3n5mD1 TYR 128 HB2 -0.01 0.18 0.17 -0.04 3.06 3.35 3n5mD1 TYR 128 HB3 -0.07 0.16 0.08 -0.04 2.98 3.12 3n5mD1 TYR 128 HD2 -0.03 -0.01 0.03 -0.04 7.15 7.10 3n5mD1 TYR 128 HE2 0.11 0.04 0.10 -0.04 6.85 7.06 3n5mD1 ALA 129 H 0.01 0.55 -0.20 -0.55 8.40 8.22 3n5mD1 ALA 129 HA -0.06 -0.09 0.28 -0.75 4.34 3.72 3n5mD1 ALA 129 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3n5mD1 GLN 130 H -0.21 0.51 -0.50 -0.55 8.47 7.73 3n5mD1 GLN 130 HA -0.13 0.03 0.75 -0.75 4.36 4.26 3n5mD1 GLN 130 HB2 -0.35 0.24 0.14 -0.04 2.15 2.14 3n5mD1 GLN 130 HB3 -0.25 -0.01 0.18 -0.04 2.02 1.89 3n5mD1 GLN 130 HG2 -0.14 -0.14 0.09 -0.04 2.40 2.17 3n5mD1 GLN 130 HG3 -0.13 -0.08 -0.09 -0.04 2.39 2.05 3n5mD1 GLN 130 HE21 -0.56 0.05 -0.02 -0.04 6.97 6.39 3n5mD1 GLN 130 HE22 -0.62 0.14 0.02 -0.04 7.69 7.18 3n5mD1 LYS 131 H -0.22 0.39 -0.32 -0.55 8.42 7.72 3n5mD1 LYS 131 HA -0.16 0.12 0.91 -0.75 4.32 4.44 3n5mD1 LYS 131 HB2 -0.36 0.07 0.11 -0.04 1.87 1.65 3n5mD1 LYS 131 HB3 -0.19 -0.08 0.20 -0.04 1.79 1.68 3n5mD1 LYS 131 HG2 -0.82 0.24 -0.06 -0.04 1.46 0.78 3n5mD1 LYS 131 HG3 -0.77 -0.07 -0.02 -0.04 1.46 0.55 3n5mD1 LYS 131 HD2 -0.18 0.13 0.08 -0.04 1.69 1.68 3n5mD1 LYS 131 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 3n5mD1 LYS 131 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.88 3n5mD1 LYS 131 HE3 -0.08 -0.02 0.06 -0.04 2.99 2.91 3n5mD1 GLY 132 H -0.10 0.20 -0.32 -0.55 8.43 7.66 3n5mD1 GLY 132 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 3n5mD1 GLY 132 HA3 -0.05 0.02 0.40 -0.51 4.01 3.87 3n5mD1 GLU 133 H -0.04 0.59 -0.15 -0.55 8.60 8.45 3n5mD1 GLU 133 HA -0.02 0.11 0.78 -0.75 4.29 4.40 3n5mD1 GLU 133 HB2 0.04 0.03 0.15 -0.04 2.09 2.26 3n5mD1 GLU 133 HB3 -0.07 -0.00 0.13 -0.04 1.99 2.01 3n5mD1 GLU 133 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 3n5mD1 GLU 133 HG3 0.01 0.10 -0.31 -0.04 2.34 2.11 3n5mD1 PRO 134 HA -0.07 0.11 0.20 -0.51 4.44 4.17 3n5mD1 PRO 134 HB2 -0.28 0.01 -0.07 -0.04 2.28 1.89 3n5mD1 PRO 134 HB3 -0.14 0.03 0.09 -0.04 2.02 1.97 3n5mD1 PRO 134 HG2 -0.42 -0.01 0.01 -0.04 2.03 1.57 3n5mD1 PRO 134 HG3 -0.17 0.01 0.01 -0.04 2.03 1.84 3n5mD1 PRO 134 HD2 -0.08 0.24 -0.21 -0.04 3.68 3.58 3n5mD1 PRO 134 HD3 -0.09 0.07 -0.17 -0.04 3.65 3.42 3n5mD1 HIS 135 H -0.12 0.07 -0.34 -0.55 8.41 7.48 3n5mD1 HIS 135 HA 0.01 0.01 0.38 -0.75 4.63 4.27 3n5mD1 HIS 135 HB2 -0.03 0.11 -0.02 -0.04 3.26 3.28 3n5mD1 HIS 135 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 3n5mD1 HIS 135 HD2 -0.02 0.04 -0.00 -0.04 6.97 6.94 3n5mD1 HIS 135 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.61 3n5mD1 ARG 136 H -0.02 0.32 -0.44 -0.55 8.46 7.76 3n5mD1 ARG 136 HA -0.13 -0.03 0.29 -0.75 4.34 3.72 3n5mD1 ARG 136 HB2 -0.25 0.04 0.09 -0.04 1.90 1.74 3n5mD1 ARG 136 HB3 -0.41 -0.03 -0.37 -0.04 1.80 0.94 3n5mD1 ARG 136 HG2 -0.26 -0.03 -0.46 -0.04 1.67 0.88 3n5mD1 ARG 136 HG3 -0.23 -0.10 -0.04 -0.04 1.67 1.26 3n5mD1 ARG 136 HD2 -1.59 -0.12 0.02 -0.04 3.22 1.49 3n5mD1 ARG 136 HD3 -0.84 0.32 -0.02 -0.04 3.22 2.64 3n5mD1 TYR 137 H -0.20 0.35 0.31 -0.55 8.29 8.20 3n5mD1 TYR 137 HA -0.26 0.16 0.83 -0.75 4.56 4.55 3n5mD1 TYR 137 HB2 -0.13 -0.08 0.10 -0.04 3.06 2.90 3n5mD1 TYR 137 HB3 -0.10 0.06 -0.15 -0.04 2.98 2.75 3n5mD1 TYR 137 HD2 -0.10 0.17 -0.02 -0.04 7.15 7.17 3n5mD1 TYR 137 HE2 -0.05 -0.05 -0.04 -0.04 6.85 6.66 3n5mD1 LYS 138 H -0.69 0.57 0.42 -0.55 8.42 8.16 3n5mD1 LYS 138 HA -0.81 0.22 0.59 -0.75 4.32 3.57 3n5mD1 LYS 138 HB2 -0.50 0.02 0.11 -0.04 1.87 1.46 3n5mD1 LYS 138 HB3 -0.45 0.03 0.02 -0.04 1.79 1.36 3n5mD1 LYS 138 HG2 -0.63 -0.10 0.08 -0.04 1.46 0.77 3n5mD1 LYS 138 HG3 -1.32 -0.02 0.11 -0.04 1.46 0.19 3n5mD1 LYS 138 HD2 -0.32 0.04 -0.13 -0.04 1.69 1.23 3n5mD1 LYS 138 HD3 -0.26 -0.04 -0.06 -0.04 1.68 1.29 3n5mD1 LYS 138 HE2 -0.15 -0.11 0.01 -0.04 2.99 2.71 3n5mD1 LYS 138 HE3 -0.37 -0.01 0.04 -0.04 2.99 2.62 3n5mD1 PHE 139 H -0.64 0.73 0.39 -0.55 8.34 8.27 3n5mD1 PHE 139 HA -0.31 0.33 0.88 -0.75 4.62 4.76 3n5mD1 PHE 139 HB2 -0.94 0.01 0.11 -0.04 3.15 2.30 3n5mD1 PHE 139 HB3 -0.48 -0.04 0.07 -0.04 3.06 2.57 3n5mD1 PHE 139 HD2 -0.73 0.01 -0.06 -0.04 7.28 6.47 3n5mD1 PHE 139 HE2 -0.09 -0.04 -0.10 -0.04 7.38 7.11 3n5mD1 PHE 139 HZ 0.04 0.18 0.03 -0.04 7.32 7.53 3n5mD1 SER 141 HA -0.65 0.00 0.30 -0.75 4.49 3.38 3n5mD1 SER 141 HB2 0.09 0.00 0.16 -0.04 3.95 4.16 3n5mD1 SER 141 HB3 -0.17 0.00 0.10 -0.04 3.93 3.81 3n5mD1 ARG 142 H 0.06 0.16 0.15 -0.55 8.46 8.28 3n5mD1 ARG 142 HA 0.04 0.18 0.98 -0.75 4.34 4.79 3n5mD1 ARG 142 HB2 0.10 -0.07 0.06 -0.04 1.90 1.94 3n5mD1 ARG 142 HB3 0.10 0.13 -0.06 -0.04 1.80 1.92 3n5mD1 ARG 142 HG2 0.16 -0.03 -0.06 -0.04 1.67 1.70 3n5mD1 ARG 142 HG3 0.22 0.06 -0.23 -0.04 1.67 1.67 3n5mD1 ARG 142 HD2 0.56 -0.01 -0.11 -0.04 3.22 3.61 3n5mD1 ARG 142 HD3 0.09 -0.09 -0.14 -0.04 3.22 3.04 3n5mD1 TYR 143 H 0.09 0.57 0.25 -0.55 8.29 8.65 3n5mD1 TYR 143 HA -0.05 0.01 0.57 -0.75 4.56 4.34 3n5mD1 TYR 143 HB2 0.02 0.02 0.13 -0.04 3.06 3.18 3n5mD1 TYR 143 HB3 -0.03 0.00 0.07 -0.04 2.98 2.98 3n5mD1 TYR 143 HD2 -0.05 -0.00 -0.11 -0.04 7.15 6.95 3n5mD1 TYR 143 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.71 3n5mD1 ARG 144 H 0.12 0.46 0.23 -0.55 8.46 8.71 3n5mD1 ARG 144 HA 0.05 0.03 0.16 -0.75 4.34 3.82 3n5mD1 ARG 144 HB2 0.04 0.38 0.31 -0.04 1.90 2.59 3n5mD1 ARG 144 HB3 0.02 -0.06 0.14 -0.04 1.80 1.85 3n5mD1 ARG 144 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 3n5mD1 ARG 144 HG3 0.01 -0.03 -0.34 -0.04 1.67 1.26 3n5mD1 ARG 144 HD2 -0.12 -0.04 -0.05 -0.04 3.22 2.98 3n5mD1 ARG 144 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 3n5mD1 GLY 145 H 0.05 0.29 -0.25 -0.55 8.43 7.97 3n5mD1 GLY 145 HA2 -0.04 0.04 0.66 -0.51 4.01 4.16 3n5mD1 GLY 145 HA3 -0.04 0.17 0.24 -0.51 4.01 3.87 3n5mD1 TYR 146 H -0.23 0.24 0.20 -0.55 8.29 7.95 3n5mD1 TYR 146 HA -0.16 0.14 0.91 -0.75 4.56 4.70 3n5mD1 TYR 146 HB2 -0.09 0.10 -0.17 -0.04 3.06 2.86 3n5mD1 TYR 146 HB3 -0.17 -0.08 0.06 -0.04 2.98 2.74 3n5mD1 TYR 146 HD2 -0.06 0.02 -0.09 -0.04 7.15 6.98 3n5mD1 TYR 146 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.75 3n5mD1 HIS 147 H -0.60 0.21 0.16 -0.55 8.41 7.64 3n5mD1 HIS 147 HA -0.19 0.13 0.71 -0.75 4.63 4.52 3n5mD1 HIS 147 HB2 -0.11 0.16 -0.09 -0.04 3.26 3.17 3n5mD1 HIS 147 HB3 -0.13 -0.09 0.11 -0.04 3.20 3.05 3n5mD1 HIS 147 HD2 -0.00 0.34 -0.36 -0.04 6.97 6.91 3n5mD1 HIS 147 HE1 0.00 0.16 -0.49 -0.04 7.75 7.37 3n5mD1 GLY 148 H -1.39 0.17 0.18 -0.55 8.43 6.84 3n5mD1 GLY 148 HA2 -0.24 -0.03 0.27 -0.51 4.01 3.50 3n5mD1 GLY 148 HA3 -0.22 0.08 0.75 -0.51 4.01 4.11 3n5mD1 ASN 149 H -0.05 -0.01 0.16 -0.55 8.53 8.08 3n5mD1 ASN 149 HA 0.00 0.34 0.72 -0.75 4.76 5.06 3n5mD1 ASN 149 HB2 -0.01 0.11 0.14 -0.04 2.88 3.08 3n5mD1 ASN 149 HB3 0.12 0.01 -0.01 -0.04 2.79 2.86 3n5mD1 ASN 149 HD21 0.03 -0.08 0.01 -0.04 7.03 6.94 3n5mD1 ASN 149 HD22 0.06 0.08 0.01 -0.04 7.74 7.85 3n5mD1 THR 150 H -0.09 -0.11 -0.13 -0.55 8.28 7.40 3n5mD1 THR 150 HA -0.07 0.26 0.65 -0.75 4.39 4.48 3n5mD1 THR 150 HB -0.03 0.14 0.10 -0.04 4.32 4.48 3n5mD1 THR 150 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.03 3n5mD1 ALA 152 HA -0.37 0.02 0.33 -0.75 4.34 3.57 3n5mD1 ALA 152 HB3 0.14 -0.02 -0.00 -0.04 1.41 1.48 3n5mD1 THR 153 H -0.09 0.01 -0.88 -0.55 8.28 6.77 3n5mD1 THR 153 HA 0.07 0.12 0.26 -0.75 4.39 4.08 3n5mD1 THR 153 HB -0.15 -0.03 -0.54 -0.04 4.32 3.55 3n5mD1 THR 153 HG23 -0.16 0.01 -0.10 -0.04 1.22 0.93 3n5mD1 ALA 155 HA -0.40 -0.07 0.24 -0.75 4.34 3.36 3n5mD1 ALA 155 HB3 -1.02 0.02 0.03 -0.04 1.41 0.40 3n5mD1 ALA 156 H -0.32 0.36 -1.06 -0.55 8.40 6.83 3n5mD1 ALA 156 HA 0.15 0.11 0.39 -0.75 4.34 4.24 3n5mD1 ALA 156 HB3 0.15 -0.03 -0.04 -0.04 1.41 1.44 3n5mD1 THR 157 H -0.04 0.20 0.15 -0.55 8.28 8.03 3n5mD1 THR 157 HA 0.05 -0.02 0.47 -0.75 4.39 4.13 3n5mD1 THR 157 HB -0.06 0.11 -0.06 -0.04 4.32 4.26 3n5mD1 THR 157 HG23 0.11 0.01 0.01 -0.04 1.22 1.31 3n5mD1 GLY 158 H 0.03 0.65 0.21 -0.55 8.43 8.77 3n5mD1 GLY 158 HA2 -0.17 0.25 0.70 -0.51 4.01 4.28 3n5mD1 GLY 158 HA3 -0.00 -0.05 0.46 -0.51 4.01 3.91 3n5mD1 GLN 159 H 0.08 0.19 -0.15 -0.55 8.47 8.04 3n5mD1 GLN 159 HA 0.07 0.13 0.90 -0.75 4.36 4.70 3n5mD1 GLN 159 HB2 0.15 -0.06 0.14 -0.04 2.15 2.33 3n5mD1 GLN 159 HB3 0.09 0.12 0.16 -0.04 2.02 2.35 3n5mD1 GLN 159 HG2 0.06 0.04 -0.26 -0.04 2.40 2.20 3n5mD1 GLN 159 HG3 0.07 -0.03 -0.52 -0.04 2.39 1.87 3n5mD1 GLN 159 HE21 -0.01 -0.19 -0.32 -0.04 6.97 6.40 3n5mD1 GLN 159 HE22 0.03 0.40 -0.26 -0.04 7.69 7.81 3n5mD1 ALA 160 H 0.06 0.21 0.17 -0.55 8.40 8.29 3n5mD1 ALA 160 HA 0.12 0.11 0.24 -0.75 4.34 4.06 3n5mD1 ALA 160 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 3n5mD1 GLN 161 H 0.08 0.39 -0.30 -0.55 8.47 8.10 3n5mD1 GLN 161 HA 0.11 0.04 0.46 -0.75 4.36 4.21 3n5mD1 GLN 161 HB2 0.08 0.19 -0.19 -0.04 2.15 2.20 3n5mD1 GLN 161 HB3 0.09 0.03 -0.03 -0.04 2.02 2.06 3n5mD1 GLN 161 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.30 3n5mD1 GLN 161 HG3 0.05 -0.12 -0.17 -0.04 2.39 2.10 3n5mD1 GLN 161 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 3n5mD1 GLN 161 HE22 0.02 0.00 -0.04 -0.04 7.69 7.64 3n5mD1 ARG 162 H 0.15 0.42 -0.38 -0.55 8.46 8.10 3n5mD1 ARG 162 HA 0.23 0.16 0.68 -0.75 4.34 4.66 3n5mD1 ARG 162 HB2 0.22 0.12 0.01 -0.04 1.90 2.20 3n5mD1 ARG 162 HB3 0.26 -0.04 0.09 -0.04 1.80 2.06 3n5mD1 ARG 162 HG2 0.12 -0.03 -0.09 -0.04 1.67 1.62 3n5mD1 ARG 162 HG3 0.16 -0.08 -0.01 -0.04 1.67 1.71 3n5mD1 ARG 162 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.15 3n5mD1 ARG 162 HD3 0.11 0.06 -0.13 -0.04 3.22 3.22 3n5mD1 ARG 163 H 0.23 0.23 -0.36 -0.55 8.46 8.01 3n5mD1 ARG 163 HA 0.50 0.23 0.73 -0.75 4.34 5.04 3n5mD1 ARG 163 HB2 0.25 -0.01 0.04 -0.04 1.90 2.13 3n5mD1 ARG 163 HB3 0.51 -0.09 -0.07 -0.04 1.80 2.12 3n5mD1 ARG 163 HG2 0.16 0.07 -0.20 -0.04 1.67 1.66 3n5mD1 ARG 163 HG3 0.18 -0.02 -0.38 -0.04 1.67 1.40 3n5mD1 ARG 163 HD2 0.07 0.21 -0.22 -0.04 3.22 3.24 3n5mD1 ARG 163 HD3 0.13 -0.13 -0.42 -0.04 3.22 2.76 3n5mD1 TYR 164 H 0.22 0.25 0.04 -0.55 8.29 8.25 3n5mD1 TYR 164 HA -0.05 -0.08 0.15 -0.75 4.56 3.83 3n5mD1 TYR 164 HB2 -0.00 0.06 0.12 -0.04 3.06 3.20 3n5mD1 TYR 164 HB3 -0.05 0.05 0.11 -0.04 2.98 3.06 3n5mD1 TYR 164 HD2 -0.04 0.00 -0.01 -0.04 7.15 7.06 3n5mD1 TYR 164 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 3n5mD1 GLN 165 H -0.34 0.06 0.20 -0.55 8.47 7.84 3n5mD1 GLN 165 HA -0.44 -0.02 0.35 -0.75 4.36 3.49 3n5mD1 GLN 165 HB2 -0.68 0.39 0.29 -0.04 2.15 2.11 3n5mD1 GLN 165 HB3 -0.40 -0.04 0.20 -0.04 2.02 1.74 3n5mD1 GLN 165 HG2 -0.92 -0.05 -0.03 -0.04 2.40 1.35 3n5mD1 GLN 165 HG3 -1.41 -0.06 -0.41 -0.04 2.39 0.47 3n5mD1 GLN 165 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.79 3n5mD1 GLN 165 HE22 -0.28 -0.04 -0.02 -0.04 7.69 7.30 3n5mD1 TYR 166 H -0.20 0.44 -0.16 -0.55 8.29 7.83 3n5mD1 TYR 166 HA -0.01 0.15 0.82 -0.75 4.56 4.77 3n5mD1 TYR 166 HB2 0.27 0.08 -0.03 -0.04 3.06 3.34 3n5mD1 TYR 166 HB3 0.15 -0.07 0.08 -0.04 2.98 3.10 3n5mD1 TYR 166 HD2 0.09 0.05 -0.13 -0.04 7.15 7.11 3n5mD1 TYR 166 HE2 0.06 -0.04 -0.16 -0.04 6.85 6.68 3n5mD1 GLU 167 H -0.23 -0.16 0.06 -0.55 8.60 7.72 3n5mD1 GLU 167 HA -1.11 0.13 0.26 -0.75 4.29 2.81 3n5mD1 GLU 167 HB2 -0.26 -0.11 0.06 -0.04 2.09 1.74 3n5mD1 GLU 167 HB3 -0.37 -0.04 0.08 -0.04 1.99 1.62 3n5mD1 GLU 167 HG2 -1.20 0.02 -0.02 -0.04 2.34 1.09 3n5mD1 GLU 167 HG3 -0.78 0.10 -0.07 -0.04 2.34 1.55 3n5mD1 PRO 168 HA -0.30 -0.05 0.38 -0.51 4.44 3.96 3n5mD1 PRO 168 HB2 -0.02 0.14 -0.03 -0.04 2.28 2.34 3n5mD1 PRO 168 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 3n5mD1 PRO 168 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 3n5mD1 PRO 168 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 3n5mD1 PRO 168 HD2 -0.05 0.13 0.22 -0.04 3.68 3.94 3n5mD1 PRO 168 HD3 -0.07 0.03 0.22 -0.04 3.65 3.79 3n5mD1 PHE 169 H -0.09 0.07 0.13 -0.55 8.34 7.90 3n5mD1 PHE 169 HA 0.02 0.18 0.74 -0.75 4.62 4.80 3n5mD1 PHE 169 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 3n5mD1 PHE 169 HB3 -0.07 0.04 0.15 -0.04 3.06 3.14 3n5mD1 PHE 169 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 3n5mD1 PHE 169 HE2 0.07 0.01 -0.17 -0.04 7.38 7.25 3n5mD1 PHE 169 HZ 0.15 0.04 -0.13 -0.04 7.32 7.33 3n5mD1 ALA 170 H 0.18 0.13 0.14 -0.55 8.40 8.30 3n5mD1 ALA 170 HA 0.17 0.03 0.60 -0.75 4.34 4.37 3n5mD1 ALA 170 HB3 0.25 0.01 0.11 -0.04 1.41 1.74 3n5mD1 SER 171 H 0.17 0.04 0.15 -0.55 8.46 8.28 3n5mD1 SER 171 HA 0.21 0.13 0.63 -0.75 4.49 4.70 3n5mD1 SER 171 HB2 0.14 -0.03 0.14 -0.04 3.95 4.16 3n5mD1 SER 171 HB3 0.12 -0.01 0.12 -0.04 3.93 4.12 3n5mD1 GLY 172 H 0.11 0.13 0.13 -0.55 8.43 8.26 3n5mD1 GLY 172 HA2 -0.17 0.00 0.28 -0.51 4.01 3.61 3n5mD1 GLY 172 HA3 -0.08 0.18 0.52 -0.51 4.01 4.11 3n5mD1 PHE 173 H 0.23 0.08 -0.14 -0.55 8.34 7.96 3n5mD1 PHE 173 HA -0.15 0.31 0.98 -0.75 4.62 5.01 3n5mD1 PHE 173 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 3n5mD1 PHE 173 HB3 -0.13 0.18 -0.20 -0.04 3.06 2.87 3n5mD1 PHE 173 HD2 -0.08 0.04 -0.32 -0.04 7.28 6.88 3n5mD1 PHE 173 HE2 -0.42 -0.07 -0.12 -0.04 7.38 6.73 3n5mD1 PHE 173 HZ -0.15 -0.10 -0.07 -0.04 7.32 6.96 3n5mD1 LEU 174 H -0.25 0.76 0.35 -0.55 8.37 8.68 3n5mD1 LEU 174 HA -0.07 0.05 0.85 -0.75 4.35 4.43 3n5mD1 LEU 174 HB2 -0.16 0.06 -0.15 -0.04 1.64 1.35 3n5mD1 LEU 174 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 3n5mD1 LEU 174 HG -0.16 -0.04 -0.34 -0.04 1.64 1.05 3n5mD1 LEU 174 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.63 3n5mD1 LEU 174 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3n5mD1 HIS 175 H -0.04 0.11 0.18 -0.55 8.41 8.11 3n5mD1 HIS 175 HA -0.24 0.59 0.99 -0.75 4.63 5.22 3n5mD1 HIS 175 HB2 -1.20 -0.12 -0.04 -0.04 3.26 1.87 3n5mD1 HIS 175 HB3 -1.18 -0.09 -0.12 -0.04 3.20 1.77 3n5mD1 HIS 175 HD2 -0.06 -0.10 -0.21 -0.04 6.97 6.56 3n5mD1 HIS 175 HE1 -0.01 -0.04 -0.70 -0.04 7.75 6.95 3n5mD1 VAL 176 H -0.04 0.59 0.42 -0.55 8.24 8.67 3n5mD1 VAL 176 HA 0.15 0.11 0.85 -0.75 4.13 4.48 3n5mD1 VAL 176 HB 0.15 -0.11 0.07 -0.04 2.12 2.20 3n5mD1 VAL 176 HG13 0.11 0.01 -0.25 -0.04 0.97 0.79 3n5mD1 VAL 176 HG23 0.23 0.09 -0.15 -0.04 0.95 1.09 3n5mD1 THR 177 H 0.17 0.07 0.13 -0.55 8.28 8.10 3n5mD1 THR 177 HA 0.20 0.08 0.49 -0.75 4.39 4.41 3n5mD1 THR 177 HB 0.11 -0.09 0.06 -0.04 4.32 4.36 3n5mD1 THR 177 HG23 0.06 0.05 -0.04 -0.04 1.22 1.24 3n5mD1 PRO 178 HA 0.05 0.16 0.61 -0.51 4.44 4.75 3n5mD1 PRO 178 HB2 0.00 0.04 -0.10 -0.04 2.28 2.18 3n5mD1 PRO 178 HB3 0.05 0.15 0.07 -0.04 2.02 2.25 3n5mD1 PRO 178 HG2 0.01 -0.08 0.02 -0.04 2.03 1.95 3n5mD1 PRO 178 HG3 0.05 0.15 0.01 -0.04 2.03 2.19 3n5mD1 PRO 178 HD2 0.07 -0.02 0.22 -0.04 3.68 3.91 3n5mD1 PRO 178 HD3 0.17 0.11 0.27 -0.04 3.65 4.15 3n5mD1 PRO 179 HA -0.08 -0.04 0.53 -0.51 4.44 4.34 3n5mD1 PRO 179 HB2 -0.33 -0.01 -0.04 -0.04 2.28 1.86 3n5mD1 PRO 179 HB3 -0.37 -0.05 0.02 -0.04 2.02 1.57 3n5mD1 PRO 179 HG2 -0.50 0.12 0.02 -0.04 2.03 1.64 3n5mD1 PRO 179 HG3 -1.89 0.04 0.03 -0.04 2.03 0.17 3n5mD1 PRO 179 HD2 -0.15 0.12 0.18 -0.04 3.68 3.79 3n5mD1 PRO 179 HD3 -0.16 0.20 0.10 -0.04 3.65 3.75 3n5mD1 ASP 180 H -0.03 0.16 -0.02 -0.55 8.40 7.97 3n5mD1 ASP 180 HA -0.00 0.15 0.68 -0.75 4.63 4.71 3n5mD1 ASP 180 HB2 0.01 0.18 -0.23 -0.04 2.71 2.63 3n5mD1 ASP 180 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 3n5mD1 CYS 181 H 0.02 0.32 0.06 -0.55 8.50 8.36 3n5mD1 CYS 181 HA 0.02 -0.01 0.31 -0.75 4.58 4.15 3n5mD1 CYS 181 HB2 0.05 0.13 0.04 -0.04 2.97 3.14 3n5mD1 CYS 181 HB3 0.05 -0.07 0.11 -0.04 2.97 3.02 3n5mD1 TYR 182 H 0.16 -0.00 -0.43 -0.55 8.29 7.47 3n5mD1 TYR 182 HA 0.02 0.15 0.76 -0.75 4.56 4.74 3n5mD1 TYR 182 HB2 0.02 0.01 -0.01 -0.04 3.06 3.05 3n5mD1 TYR 182 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 3n5mD1 TYR 182 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 3n5mD1 TYR 182 HE2 0.03 0.06 -0.09 -0.04 6.85 6.81 3n5mD1 ARG 183 H 0.02 0.03 -0.10 -0.55 8.46 7.87 3n5mD1 ARG 183 HA -0.30 0.21 0.47 -0.75 4.34 3.97 3n5mD1 ARG 183 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 3n5mD1 ARG 183 HB3 -0.06 0.01 0.09 -0.04 1.80 1.80 3n5mD1 ARG 183 HG2 -0.21 0.08 -0.07 -0.04 1.67 1.42 3n5mD1 ARG 183 HG3 0.03 -0.09 -0.06 -0.04 1.67 1.52 3n5mD1 ARG 183 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 3n5mD1 ARG 183 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 3n5mD1 PRO 185 HA 0.02 0.05 0.35 -0.51 4.44 4.35 3n5mD1 PRO 185 HB2 0.01 -0.08 -0.02 -0.04 2.28 2.15 3n5mD1 PRO 185 HB3 -0.00 0.13 0.07 -0.04 2.02 2.17 3n5mD1 PRO 185 HG2 -0.01 -0.09 0.10 -0.04 2.03 1.99 3n5mD1 PRO 185 HG3 -0.03 0.05 -0.05 -0.04 2.03 1.96 3n5mD1 PRO 185 HD2 -0.03 0.00 1.08 -0.04 3.68 4.69 3n5mD1 PRO 185 HD3 -0.07 0.13 -3.03 -0.04 3.65 0.63 3n5mD1 GLY 186 H 0.02 0.18 0.17 -0.55 8.43 8.26 3n5mD1 GLY 186 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 3n5mD1 GLY 186 HA3 0.02 0.20 0.54 -0.51 4.01 4.26 3n5mD1 ILE 187 H 0.02 0.23 -0.35 -0.55 8.25 7.60 3n5mD1 ILE 187 HA 0.02 0.11 0.66 -0.75 4.18 4.22 3n5mD1 ILE 187 HB 0.02 -0.02 0.02 -0.04 1.89 1.87 3n5mD1 ILE 187 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 3n5mD1 ILE 187 HG13 0.01 0.03 -0.24 -0.04 1.21 0.97 3n5mD1 ILE 187 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 3n5mD1 ILE 187 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 3n5mD1 GLU 188 H 0.02 0.05 -0.14 -0.55 8.60 7.98 3n5mD1 GLU 188 HA 0.02 0.05 0.50 -0.75 4.29 4.11 3n5mD1 GLU 188 HB2 0.03 0.05 0.06 -0.04 2.09 2.20 3n5mD1 GLU 188 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 3n5mD1 GLU 188 HG2 0.03 -0.29 0.03 -0.04 2.34 2.06 3n5mD1 GLU 188 HG3 0.03 0.08 -0.14 -0.04 2.34 2.27 3n5mD1 ARG 189 H 0.02 -0.02 -0.32 -0.55 8.46 7.58 3n5mD1 ARG 189 HA 0.02 0.09 0.62 -0.75 4.34 4.32 3n5mD1 ARG 189 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 3n5mD1 ARG 189 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.75 3n5mD1 ARG 189 HG2 0.02 -0.10 0.05 -0.04 1.67 1.59 3n5mD1 ARG 189 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 3n5mD1 ARG 189 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 3n5mD1 ARG 189 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 3n5mD1 GLU 190 H 0.02 0.20 -0.33 -0.55 8.60 7.95 3n5mD1 GLU 190 HA 0.02 -0.02 0.23 -0.75 4.29 3.77 3n5mD1 GLU 190 HB2 0.02 0.09 -0.06 -0.04 2.09 2.10 3n5mD1 GLU 190 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 3n5mD1 GLU 190 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3n5mD1 GLU 190 HG3 0.02 0.27 0.15 -0.04 2.34 2.73 3n5mD1 ASN 191 H 0.02 0.08 0.12 -0.55 8.53 8.20 3n5mD1 ASN 191 HA 0.02 0.00 0.67 -0.75 4.76 4.70 3n5mD1 ASN 191 HB2 0.04 0.00 0.11 -0.04 2.88 3.00 3n5mD1 ASN 191 HB3 0.05 0.00 0.08 -0.04 2.79 2.88 3n5mD1 ASN 191 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 3n5mD1 ASN 191 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 3n5mD1 ILE 192 H -0.01 0.23 0.11 -0.55 8.25 8.03 3n5mD1 ILE 192 HA -0.05 0.12 0.12 -0.75 4.18 3.62 3n5mD1 ILE 192 HB -0.08 0.02 0.05 -0.04 1.89 1.84 3n5mD1 ILE 192 HG12 -0.20 0.21 -0.45 -0.04 1.49 1.00 3n5mD1 ILE 192 HG13 -0.29 -0.01 -0.16 -0.04 1.21 0.71 3n5mD1 ILE 192 HG23 -0.37 0.02 -0.06 -0.04 0.93 0.48 3n5mD1 ILE 192 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 3n5mD1 TYR 193 H 0.08 0.04 -0.38 -0.55 8.29 7.48 3n5mD1 TYR 193 HA -0.03 0.18 0.35 -0.75 4.56 4.31 3n5mD1 TYR 193 HB2 -0.02 -0.06 0.00 -0.04 3.06 2.95 3n5mD1 TYR 193 HB3 -0.03 0.05 0.06 -0.04 2.98 3.02 3n5mD1 TYR 193 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.01 3n5mD1 TYR 193 HE2 -0.06 0.05 -0.05 -0.04 6.85 6.75 3n5mD1 ASP 194 H 0.05 0.53 -0.38 -0.55 8.40 8.06 3n5mD1 ASP 194 HA 0.05 0.18 0.80 -0.75 4.63 4.92 3n5mD1 ASP 194 HB2 0.04 0.07 0.04 -0.04 2.71 2.81 3n5mD1 ASP 194 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 3n5mD1 VAL 195 H 0.01 0.40 -0.24 -0.55 8.24 7.86 3n5mD1 VAL 195 HA 0.03 0.06 0.59 -0.75 4.13 4.06 3n5mD1 VAL 195 HB 0.01 0.19 0.16 -0.04 2.12 2.43 3n5mD1 VAL 195 HG13 0.05 -0.07 -0.09 -0.04 0.97 0.81 3n5mD1 VAL 195 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 3n5mD1 GLU 196 H 0.04 0.19 0.18 -0.55 8.60 8.45 3n5mD1 GLU 196 HA 0.04 0.11 0.22 -0.75 4.29 3.91 3n5mD1 GLU 196 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 3n5mD1 GLU 196 HB3 0.04 0.00 0.10 -0.04 1.99 2.09 3n5mD1 GLU 196 HG2 0.05 0.03 -0.03 -0.04 2.34 2.35 3n5mD1 GLU 196 HG3 0.06 -0.03 -0.11 -0.04 2.34 2.22 3n5mD1 CYS 197 H 0.06 0.10 -0.13 -0.55 8.50 7.99 3n5mD1 CYS 197 HA 0.09 0.09 0.48 -0.75 4.58 4.48 3n5mD1 CYS 197 HB2 0.12 0.28 -0.04 -0.04 2.97 3.28 3n5mD1 CYS 197 HB3 0.07 -0.02 -0.06 -0.04 2.97 2.93 3n5mD1 VAL 198 H 0.05 0.16 -0.55 -0.55 8.24 7.36 3n5mD1 VAL 198 HA -0.06 0.16 0.68 -0.75 4.13 4.16 3n5mD1 VAL 198 HB -0.04 0.18 0.11 -0.04 2.12 2.33 3n5mD1 VAL 198 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 3n5mD1 VAL 198 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.77 3n5mD1 LYS 199 H 0.02 0.54 0.01 -0.55 8.42 8.44 3n5mD1 LYS 199 HA -0.00 0.04 0.50 -0.75 4.32 4.11 3n5mD1 LYS 199 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 3n5mD1 LYS 199 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 3n5mD1 LYS 199 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 3n5mD1 LYS 199 HG3 0.04 0.12 -0.22 -0.04 1.46 1.36 3n5mD1 LYS 199 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 3n5mD1 LYS 199 HD3 0.04 0.06 0.02 -0.04 1.68 1.75 3n5mD1 LYS 199 HE2 0.04 0.03 -0.53 -0.04 2.99 2.49 3n5mD1 LYS 199 HE3 0.04 -0.05 -0.10 -0.04 2.99 2.84 3n5mD1 GLU 200 H 0.02 0.48 -0.24 -0.55 8.60 8.31 3n5mD1 GLU 200 HA -0.03 -0.02 0.37 -0.75 4.29 3.86 3n5mD1 GLU 200 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 3n5mD1 GLU 200 HB3 0.07 0.17 0.02 -0.04 1.99 2.21 3n5mD1 GLU 200 HG2 0.09 0.07 -0.14 -0.04 2.34 2.31 3n5mD1 GLU 200 HG3 0.11 -0.03 0.04 -0.04 2.34 2.43 3n5mD1 VAL 201 H -0.03 0.26 -0.46 -0.55 8.24 7.47 3n5mD1 VAL 201 HA -0.00 0.04 0.31 -0.75 4.13 3.73 3n5mD1 VAL 201 HB -0.17 0.09 0.08 -0.04 2.12 2.08 3n5mD1 VAL 201 HG13 -0.29 -0.00 -0.15 -0.04 0.97 0.48 3n5mD1 VAL 201 HG23 -0.06 0.04 0.05 -0.04 0.95 0.93 3n5mD1 ASP 202 H -0.10 0.24 -0.21 -0.55 8.40 7.79 3n5mD1 ASP 202 HA -0.13 0.07 0.32 -0.75 4.63 4.13 3n5mD1 ASP 202 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 3n5mD1 ASP 202 HB3 -0.07 0.06 0.15 -0.04 2.70 2.79 3n5mD1 ARG 203 H -0.26 0.58 -0.08 -0.55 8.46 8.14 3n5mD1 ARG 203 HA -0.81 -0.02 0.40 -0.75 4.34 3.16 3n5mD1 ARG 203 HB2 -0.47 0.04 0.11 -0.04 1.90 1.54 3n5mD1 ARG 203 HB3 -2.00 -0.08 -0.06 -0.04 1.80 -0.38 3n5mD1 ARG 203 HG2 -0.55 -0.06 -0.01 -0.04 1.67 1.01 3n5mD1 ARG 203 HG3 -0.29 0.13 0.01 -0.04 1.67 1.48 3n5mD1 ARG 203 HD2 -0.09 -0.01 -0.18 -0.04 3.22 2.90 3n5mD1 ARG 203 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.02 3n5mD1 VAL 204 H -0.23 0.66 -0.13 -0.55 8.24 7.99 3n5mD1 VAL 204 HA 0.14 -0.07 0.22 -0.75 4.13 3.67 3n5mD1 VAL 204 HB -0.02 0.17 0.05 -0.04 2.12 2.28 3n5mD1 VAL 204 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.94 3n5mD1 VAL 204 HG23 0.13 0.02 0.02 -0.04 0.95 1.08 3n5mD1 THR 206 HA 0.03 -0.17 0.36 -0.75 4.39 3.85 3n5mD1 THR 206 HB -0.48 0.17 0.17 -0.04 4.32 4.14 3n5mD1 THR 206 HG23 -0.01 -0.05 -0.12 -0.04 1.22 1.01 3n5mD1 TRP 207 H -0.10 0.69 -0.74 -0.55 7.97 7.28 3n5mD1 TRP 207 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 3n5mD1 TRP 207 HB2 -0.02 0.07 0.01 -0.04 3.23 3.26 3n5mD1 TRP 207 HB3 -0.01 -0.09 0.01 -0.04 3.23 3.10 3n5mD1 TRP 207 HD1 0.00 -0.01 -0.13 -0.04 7.22 7.04 3n5mD1 TRP 207 HE1 0.01 -0.07 -0.05 -0.04 10.20 10.05 3n5mD1 TRP 207 HE3 0.01 0.03 -0.18 -0.04 7.59 7.40 3n5mD1 TRP 207 HZ2 0.01 -0.05 -0.04 -0.04 7.44 7.32 3n5mD1 TRP 207 HZ3 0.02 -0.02 -0.08 -0.04 7.13 7.01 3n5mD1 TRP 207 HH2 0.02 -0.05 -0.05 -0.04 7.19 7.07 3n5mD1 GLU 208 H 0.07 0.57 0.19 -0.55 8.60 8.87 3n5mD1 GLU 208 HA 0.04 0.05 0.72 -0.75 4.29 4.34 3n5mD1 GLU 208 HB2 -0.05 0.15 -0.02 -0.04 2.09 2.12 3n5mD1 GLU 208 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 3n5mD1 GLU 208 HG2 0.07 -0.00 -0.03 -0.04 2.34 2.33 3n5mD1 GLU 208 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 3n5mD1 LEU 209 H 0.03 0.21 -0.50 -0.55 8.37 7.57 3n5mD1 LEU 209 HA 0.02 0.06 0.37 -0.75 4.35 4.04 3n5mD1 LEU 209 HB2 0.00 0.05 -0.14 -0.04 1.64 1.51 3n5mD1 LEU 209 HB3 -0.03 0.03 0.28 -0.04 1.64 1.88 3n5mD1 LEU 209 HG -0.02 -0.17 -0.01 -0.04 1.64 1.40 3n5mD1 LEU 209 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 3n5mD1 LEU 209 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 3n5mD1 SER 210 H 0.04 0.16 0.14 -0.55 8.46 8.25 3n5mD1 SER 210 HA -0.00 0.10 0.27 -0.75 4.49 4.11 3n5mD1 SER 210 HB2 0.02 -0.09 0.11 -0.04 3.95 3.96 3n5mD1 SER 210 HB3 0.09 0.29 0.17 -0.04 3.93 4.45 3n5mD1 GLU 211 H -0.03 -0.04 -0.38 -0.55 8.60 7.61 3n5mD1 GLU 211 HA -0.08 0.16 0.19 -0.75 4.29 3.81 3n5mD1 GLU 211 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.94 3n5mD1 GLU 211 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 3n5mD1 GLU 211 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 3n5mD1 GLU 211 HG3 -0.03 0.09 0.01 -0.04 2.34 2.37 3n5mD1 THR 212 H -0.09 0.59 -0.54 -0.55 8.28 7.69 3n5mD1 THR 212 HA -0.05 0.31 0.79 -0.75 4.39 4.68 3n5mD1 THR 212 HB -0.16 -0.12 0.21 -0.04 4.32 4.21 3n5mD1 THR 212 HG23 -0.00 -0.04 -0.06 -0.04 1.22 1.08 3n5mD1 ILE 213 H -0.17 0.57 -0.08 -0.55 8.25 8.02 3n5mD1 ILE 213 HA -0.32 -0.01 0.63 -0.75 4.18 3.72 3n5mD1 ILE 213 HB -0.14 0.13 0.03 -0.04 1.89 1.87 3n5mD1 ILE 213 HG12 -0.14 0.10 -0.14 -0.04 1.49 1.26 3n5mD1 ILE 213 HG13 -0.17 -0.01 -0.20 -0.04 1.21 0.78 3n5mD1 ILE 213 HG23 -0.13 -0.03 -0.31 -0.04 0.93 0.42 3n5mD1 ILE 213 HD13 -0.19 -0.02 -0.25 -0.04 0.88 0.38 3n5mD1 ALA 214 H -0.46 0.56 0.19 -0.55 8.40 8.15 3n5mD1 ALA 214 HA -0.23 0.17 0.64 -0.75 4.34 4.16 3n5mD1 ALA 214 HB3 -0.35 0.02 -0.26 -0.04 1.41 0.78 3n5mD1 ALA 215 H -0.18 0.47 0.22 -0.55 8.40 8.36 3n5mD1 ALA 215 HA 0.14 0.16 0.70 -0.75 4.34 4.59 3n5mD1 ALA 215 HB3 0.32 -0.00 -0.23 -0.04 1.41 1.45 3n5mD1 PHE 216 H 0.22 0.70 0.31 -0.55 8.34 9.02 3n5mD1 PHE 216 HA -0.01 0.17 0.85 -0.75 4.62 4.88 3n5mD1 PHE 216 HB2 -0.02 0.04 -0.01 -0.04 3.15 3.12 3n5mD1 PHE 216 HB3 0.00 -0.09 0.12 -0.04 3.06 3.06 3n5mD1 PHE 216 HD2 -0.02 -0.04 -0.17 -0.04 7.28 7.01 3n5mD1 PHE 216 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 3n5mD1 PHE 216 HZ 0.10 0.00 -0.12 -0.04 7.32 7.25 3n5mD1 ILE 217 H -0.37 0.30 0.10 -0.55 8.25 7.72 3n5mD1 ILE 217 HA -0.01 0.32 0.99 -0.75 4.18 4.73 3n5mD1 ILE 217 HB -0.01 -0.02 -0.11 -0.04 1.89 1.70 3n5mD1 ILE 217 HG12 -0.62 0.04 -0.02 -0.04 1.49 0.85 3n5mD1 ILE 217 HG13 -0.15 0.05 -0.01 -0.04 1.21 1.06 3n5mD1 ILE 217 HG23 -0.27 0.02 0.02 -0.04 0.93 0.65 3n5mD1 ILE 217 HD13 -0.26 -0.02 -0.06 -0.04 0.88 0.49 3n5mD1 GLU 219 HA 0.12 0.07 0.40 -0.75 4.29 4.12 3n5mD1 GLU 219 HB2 0.05 -0.05 -0.05 -0.04 2.09 1.99 3n5mD1 GLU 219 HB3 0.04 0.12 0.09 -0.04 1.99 2.20 3n5mD1 GLU 219 HG2 0.06 0.03 0.21 -0.04 2.34 2.59 3n5mD1 GLU 219 HG3 0.03 0.02 0.16 -0.04 2.34 2.51 3n5mD1 PRO 220 HA 0.15 0.10 0.37 -0.51 4.44 4.55 3n5mD1 PRO 220 HB2 0.25 0.03 -0.11 -0.04 2.28 2.40 3n5mD1 PRO 220 HB3 0.42 0.14 -0.23 -0.04 2.02 2.31 3n5mD1 PRO 220 HG2 0.20 -0.21 -0.04 -0.04 2.03 1.94 3n5mD1 PRO 220 HG3 0.24 0.02 -0.09 -0.04 2.03 2.16 3n5mD1 PRO 220 HD2 0.12 0.03 0.22 -0.04 3.68 4.01 3n5mD1 PRO 220 HD3 0.13 0.10 0.11 -0.04 3.65 3.96 3n5mD1 ILE 221 H 0.09 0.09 -0.14 -0.55 8.25 7.74 3n5mD1 ILE 221 HA 0.04 0.34 0.66 -0.75 4.18 4.47 3n5mD1 ILE 221 HB 0.06 -0.15 -0.08 -0.04 1.89 1.68 3n5mD1 ILE 221 HG12 0.14 0.18 -0.16 -0.04 1.49 1.61 3n5mD1 ILE 221 HG13 0.22 -0.09 -0.48 -0.04 1.21 0.82 3n5mD1 ILE 221 HG23 0.04 0.02 -0.40 -0.04 0.93 0.54 3n5mD1 ILE 221 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.78 3n5mD1 ILE 222 H -0.00 0.62 0.02 -0.55 8.25 8.34 3n5mD1 ILE 222 HA -0.03 0.05 0.64 -0.75 4.18 4.08 3n5mD1 ILE 222 HB -0.01 0.01 0.14 -0.04 1.89 1.99 3n5mD1 ILE 222 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 3n5mD1 ILE 222 HG13 0.00 0.11 -0.10 -0.04 1.21 1.18 3n5mD1 ILE 222 HG23 -0.02 -0.06 -0.13 -0.04 0.93 0.68 3n5mD1 ILE 222 HD13 0.01 0.03 -0.09 -0.04 0.88 0.78 3n5mD1 THR 223 H -0.15 0.19 0.18 -0.55 8.28 7.94 3n5mD1 THR 223 HA -0.11 0.13 0.39 -0.75 4.39 4.05 3n5mD1 THR 223 HB -0.93 0.09 -0.06 -0.04 4.32 3.38 3n5mD1 THR 223 HG23 -0.15 0.09 -0.10 -0.04 1.22 1.01 3n5mD1 GLY 224 H -0.34 0.09 0.10 -0.55 8.43 7.73 3n5mD1 GLY 224 HA2 0.01 0.12 0.21 -0.51 4.01 3.85 3n5mD1 GLY 224 HA3 -0.17 0.02 0.26 -0.51 4.01 3.61 3n5mD1 GLY 225 H -0.05 -0.07 -0.39 -0.55 8.43 7.37 3n5mD1 GLY 225 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 3n5mD1 GLY 225 HA3 0.01 0.19 0.21 -0.51 4.01 3.91 3n5mD1 GLY 226 H 0.04 0.10 -0.45 -0.55 8.43 7.58 3n5mD1 GLY 226 HA2 0.10 0.02 0.18 -0.51 4.01 3.80 3n5mD1 GLY 226 HA3 0.07 0.12 0.57 -0.51 4.01 4.26 3n5mD1 ILE 227 H 0.05 0.14 0.20 -0.55 8.25 8.09 3n5mD1 ILE 227 HA 0.04 -0.00 0.19 -0.75 4.18 3.66 3n5mD1 ILE 227 HB 0.07 0.09 0.01 -0.04 1.89 2.02 3n5mD1 ILE 227 HG12 0.18 -0.05 -0.43 -0.04 1.49 1.16 3n5mD1 ILE 227 HG13 0.15 0.05 -0.53 -0.04 1.21 0.84 3n5mD1 ILE 227 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 3n5mD1 ILE 227 HD13 0.28 -0.02 -0.15 -0.04 0.88 0.96 3n5mD1 LEU 228 H 0.02 0.25 -0.20 -0.55 8.37 7.90 3n5mD1 LEU 228 HA 0.04 0.10 0.31 -0.75 4.35 4.05 3n5mD1 LEU 228 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 3n5mD1 LEU 228 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3n5mD1 LEU 228 HG 0.03 -0.07 -0.27 -0.04 1.64 1.29 3n5mD1 LEU 228 HD13 0.01 0.01 -0.12 -0.04 0.93 0.80 3n5mD1 LEU 228 HD23 0.06 0.03 -0.22 -0.04 0.89 0.73 3n5mD1 ALA 230 HA -0.15 -0.21 0.06 -0.75 4.34 3.28 3n5mD1 ALA 230 HB3 -0.40 0.01 0.03 -0.04 1.41 1.01 3n5mD1 PRO 231 HA 0.03 0.05 0.54 -0.51 4.44 4.54 3n5mD1 PRO 231 HB2 0.04 -0.09 -0.06 -0.04 2.28 2.13 3n5mD1 PRO 231 HB3 0.02 0.12 0.08 -0.04 2.02 2.21 3n5mD1 PRO 231 HG2 0.03 0.03 -0.09 -0.04 2.03 1.96 3n5mD1 PRO 231 HG3 0.01 -0.08 -0.29 -0.04 2.03 1.63 3n5mD1 PRO 231 HD2 -0.07 0.12 0.09 -0.04 3.68 3.78 3n5mD1 PRO 231 HD3 -0.06 0.03 -0.01 -0.04 3.65 3.56 3n5mD1 GLN 232 H 0.06 0.11 0.19 -0.55 8.47 8.29 3n5mD1 GLN 232 HA 0.22 0.20 0.36 -0.75 4.36 4.39 3n5mD1 GLN 232 HB2 0.10 0.02 0.17 -0.04 2.15 2.40 3n5mD1 GLN 232 HB3 0.07 -0.08 0.15 -0.04 2.02 2.12 3n5mD1 GLN 232 HG2 0.08 -0.06 0.02 -0.04 2.40 2.41 3n5mD1 GLN 232 HG3 0.12 0.00 -0.18 -0.04 2.39 2.29 3n5mD1 GLN 232 HE21 0.07 0.58 0.25 -0.04 6.97 7.83 3n5mD1 GLN 232 HE22 0.13 -0.12 0.06 -0.04 7.69 7.72 3n5mD1 ASP 233 H 0.03 0.01 -0.23 -0.55 8.40 7.66 3n5mD1 ASP 233 HA 0.04 0.30 0.58 -0.75 4.63 4.79 3n5mD1 ASP 233 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 3n5mD1 ASP 233 HB3 -0.06 -0.03 0.11 -0.04 2.70 2.68 3n5mD1 TYR 234 H 0.04 0.50 -0.56 -0.55 8.29 7.72 3n5mD1 TYR 234 HA -0.15 -0.06 0.14 -0.75 4.56 3.74 3n5mD1 TYR 234 HB2 -0.11 -0.12 0.02 -0.04 3.06 2.81 3n5mD1 TYR 234 HB3 -0.19 0.28 0.02 -0.04 2.98 3.05 3n5mD1 TYR 234 HD2 -0.11 -0.00 -0.04 -0.04 7.15 6.96 3n5mD1 TYR 234 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 3n5mD1 LYS 236 HA 0.07 -0.09 0.32 -0.75 4.32 3.86 3n5mD1 LYS 236 HB2 0.07 0.26 0.11 -0.04 1.87 2.27 3n5mD1 LYS 236 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 3n5mD1 LYS 236 HG2 0.02 -0.08 -0.19 -0.04 1.46 1.17 3n5mD1 LYS 236 HG3 0.05 -0.06 0.08 -0.04 1.46 1.49 3n5mD1 LYS 236 HD2 0.06 0.19 0.08 -0.04 1.69 1.99 3n5mD1 LYS 236 HD3 0.04 -0.08 0.00 -0.04 1.68 1.60 3n5mD1 LYS 236 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 3n5mD1 LYS 236 HE3 0.03 -0.08 0.00 -0.04 2.99 2.91 3n5mD1 ALA 237 H -0.19 0.65 -0.80 -0.55 8.40 7.52 3n5mD1 ALA 237 HA -0.12 -0.04 0.48 -0.75 4.34 3.91 3n5mD1 ALA 237 HB3 -0.57 0.00 0.03 -0.04 1.41 0.83 3n5mD1 VAL 238 H -0.41 0.75 0.26 -0.55 8.24 8.29 3n5mD1 VAL 238 HA -0.37 0.05 0.50 -0.75 4.13 3.56 3n5mD1 VAL 238 HB -0.39 0.05 -0.04 -0.04 2.12 1.70 3n5mD1 VAL 238 HG13 -0.76 -0.00 -0.19 -0.04 0.97 -0.03 3n5mD1 VAL 238 HG23 -0.92 0.04 0.03 -0.04 0.95 0.06 3n5mD1 HIS 239 H -0.02 0.21 -0.33 -0.55 8.41 7.73 3n5mD1 HIS 239 HA -0.08 0.04 0.40 -0.75 4.63 4.24 3n5mD1 HIS 239 HB2 -0.04 0.00 0.02 -0.04 3.26 3.20 3n5mD1 HIS 239 HB3 -0.03 0.16 0.08 -0.04 3.20 3.36 3n5mD1 HIS 239 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.98 3n5mD1 HIS 239 HE1 -0.02 0.18 0.05 -0.04 7.75 7.92 3n5mD1 GLU 240 H -0.01 0.58 -0.12 -0.55 8.60 8.51 3n5mD1 GLU 240 HA -0.12 -0.00 0.46 -0.75 4.29 3.87 3n5mD1 GLU 240 HB2 0.10 0.11 0.15 -0.04 2.09 2.40 3n5mD1 GLU 240 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 3n5mD1 GLU 240 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.23 3n5mD1 GLU 240 HG3 -0.01 0.19 0.10 -0.04 2.34 2.57 3n5mD1 THR 241 H -0.03 0.46 -0.33 -0.55 8.28 7.83 3n5mD1 THR 241 HA 0.03 -0.00 0.52 -0.75 4.39 4.19 3n5mD1 THR 241 HB -0.13 0.12 0.10 -0.04 4.32 4.38 3n5mD1 THR 241 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 3n5mD1 CYS 242 H -0.03 0.57 -0.10 -0.55 8.50 8.38 3n5mD1 CYS 242 HA 0.04 0.02 0.32 -0.75 4.58 4.20 3n5mD1 CYS 242 HB2 0.13 0.06 0.07 -0.04 2.97 3.18 3n5mD1 CYS 242 HB3 0.11 0.18 -0.35 -0.04 2.97 2.86 3n5mD1 GLN 243 H -0.03 0.49 -0.21 -0.55 8.47 8.17 3n5mD1 GLN 243 HA 0.00 0.07 0.39 -0.75 4.36 4.07 3n5mD1 GLN 243 HB2 -0.12 0.06 0.15 -0.04 2.15 2.20 3n5mD1 GLN 243 HB3 -0.08 -0.07 0.01 -0.04 2.02 1.83 3n5mD1 GLN 243 HG2 -0.09 -0.03 0.02 -0.04 2.40 2.26 3n5mD1 GLN 243 HG3 -0.22 0.15 0.08 -0.04 2.39 2.36 3n5mD1 GLN 243 HE21 -0.29 -0.05 -0.01 -0.04 6.97 6.58 3n5mD1 GLN 243 HE22 -0.19 -0.01 0.00 -0.04 7.69 7.45 3n5mD1 LYS 244 H -0.04 0.55 -0.14 -0.55 8.42 8.24 3n5mD1 LYS 244 HA -0.11 -0.06 0.48 -0.75 4.32 3.88 3n5mD1 LYS 244 HB2 -0.10 -0.00 0.17 -0.04 1.87 1.89 3n5mD1 LYS 244 HB3 -0.09 0.18 0.18 -0.04 1.79 2.02 3n5mD1 LYS 244 HG2 -0.42 0.02 -0.16 -0.04 1.46 0.87 3n5mD1 LYS 244 HG3 -0.19 -0.09 0.05 -0.04 1.46 1.19 3n5mD1 LYS 244 HD2 -0.15 -0.07 0.00 -0.04 1.69 1.43 3n5mD1 LYS 244 HD3 -0.16 0.07 0.01 -0.04 1.68 1.56 3n5mD1 LYS 244 HE2 -0.43 0.05 -0.04 -0.04 2.99 2.53 3n5mD1 LYS 244 HE3 -0.20 -0.07 -0.01 -0.04 2.99 2.67 3n5mD1 HIS 245 H 0.07 0.45 -0.33 -0.55 8.41 8.05 3n5mD1 HIS 245 HA -0.06 0.04 0.65 -0.75 4.63 4.52 3n5mD1 HIS 245 HB2 -0.06 0.07 0.05 -0.04 3.26 3.29 3n5mD1 HIS 245 HB3 -0.07 -0.05 0.13 -0.04 3.20 3.17 3n5mD1 HIS 245 HD2 -0.08 0.36 0.03 -0.04 6.97 7.24 3n5mD1 HIS 245 HE1 -0.13 -0.00 0.08 -0.04 7.75 7.66 3n5mD1 GLY 246 H 0.02 0.35 -0.34 -0.55 8.43 7.91 3n5mD1 GLY 246 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 3n5mD1 GLY 246 HA3 0.01 0.00 0.45 -0.51 4.01 3.96 3n5mD1 ALA 247 H 0.07 0.41 -0.13 -0.55 8.40 8.19 3n5mD1 ALA 247 HA 0.10 0.28 0.72 -0.75 4.34 4.69 3n5mD1 ALA 247 HB3 0.02 -0.02 -0.26 -0.04 1.41 1.11 3n5mD1 LEU 248 H 0.22 0.65 0.30 -0.55 8.37 9.00 3n5mD1 LEU 248 HA 0.14 0.09 0.69 -0.75 4.35 4.51 3n5mD1 LEU 248 HB2 0.16 0.01 0.04 -0.04 1.64 1.81 3n5mD1 LEU 248 HB3 0.06 -0.13 0.00 -0.04 1.64 1.54 3n5mD1 LEU 248 HG 0.30 0.21 0.06 -0.04 1.64 2.17 3n5mD1 LEU 248 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 3n5mD1 LEU 248 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 3n5mD1 LEU 249 H 0.06 0.09 0.22 -0.55 8.37 8.20 3n5mD1 LEU 249 HA 0.11 0.32 1.02 -0.75 4.35 5.05 3n5mD1 LEU 249 HB2 0.04 0.08 -0.00 -0.04 1.64 1.72 3n5mD1 LEU 249 HB3 -0.27 -0.15 0.19 -0.04 1.64 1.37 3n5mD1 LEU 249 HG -0.11 -0.06 -0.41 -0.04 1.64 1.02 3n5mD1 LEU 249 HD13 0.11 0.07 -0.12 -0.04 0.93 0.95 3n5mD1 LEU 249 HD23 -0.30 -0.02 -0.15 -0.04 0.89 0.38 3n5mD1 ILE 250 H 0.07 0.82 0.28 -0.55 8.25 8.87 3n5mD1 ILE 250 HA -0.06 0.20 0.95 -0.75 4.18 4.52 3n5mD1 ILE 250 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 3n5mD1 ILE 250 HG12 0.00 -0.02 -0.18 -0.04 1.49 1.25 3n5mD1 ILE 250 HG13 0.08 -0.03 -0.33 -0.04 1.21 0.89 3n5mD1 ILE 250 HG23 -0.09 -0.03 -0.31 -0.04 0.93 0.45 3n5mD1 ILE 250 HD13 0.13 0.01 -0.26 -0.04 0.88 0.72 3n5mD1 SER 251 H -0.12 0.65 0.31 -0.55 8.46 8.75 3n5mD1 SER 251 HA 0.02 0.19 0.81 -0.75 4.49 4.76 3n5mD1 SER 251 HB2 -0.13 0.03 0.02 -0.04 3.95 3.83 3n5mD1 SER 251 HB3 -0.15 -0.04 0.21 -0.04 3.93 3.90 3n5mD1 ASP 252 H 0.06 0.37 0.18 -0.55 8.40 8.46 3n5mD1 ASP 252 HA 0.01 -0.00 0.76 -0.75 4.63 4.65 3n5mD1 ASP 252 HB2 0.07 0.05 0.12 -0.04 2.71 2.91 3n5mD1 ASP 252 HB3 0.17 0.19 0.30 -0.04 2.70 3.31 3n5mD1 GLU 253 H 0.03 0.59 0.25 -0.55 8.60 8.93 3n5mD1 GLU 253 HA 0.11 0.07 0.83 -0.75 4.29 4.54 3n5mD1 GLU 253 HB2 0.08 0.28 0.12 -0.04 2.09 2.52 3n5mD1 GLU 253 HB3 0.24 -0.10 0.18 -0.04 1.99 2.26 3n5mD1 GLU 253 HG2 0.11 0.05 -0.23 -0.04 2.34 2.24 3n5mD1 GLU 253 HG3 0.10 0.03 -0.02 -0.04 2.34 2.41 3n5mD1 VAL 254 H 0.06 0.08 -0.24 -0.55 8.24 7.59 3n5mD1 VAL 254 HA 0.11 0.21 0.30 -0.75 4.13 4.00 3n5mD1 VAL 254 HB 0.04 0.01 0.07 -0.04 2.12 2.19 3n5mD1 VAL 254 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 3n5mD1 VAL 254 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 3n5mD1 ILE 255 H -0.01 0.01 -0.09 -0.55 8.25 7.61 3n5mD1 ILE 255 HA 0.05 0.30 0.87 -0.75 4.18 4.65 3n5mD1 ILE 255 HB -0.25 -0.08 0.12 -0.04 1.89 1.63 3n5mD1 ILE 255 HG12 -0.22 0.15 -0.03 -0.04 1.49 1.35 3n5mD1 ILE 255 HG13 -0.19 -0.14 -0.10 -0.04 1.21 0.74 3n5mD1 ILE 255 HG23 -0.31 0.03 -0.12 -0.04 0.93 0.48 3n5mD1 ILE 255 HD13 -1.29 -0.01 -0.04 -0.04 0.88 -0.50 3n5mD1 CYS 256 H 0.03 -0.03 -0.02 -0.55 8.50 7.93 3n5mD1 CYS 256 HA 0.05 0.18 0.43 -0.75 4.58 4.48 3n5mD1 CYS 256 HB2 0.08 -0.03 0.16 -0.04 2.97 3.15 3n5mD1 CYS 256 HB3 0.06 -0.10 0.14 -0.04 2.97 3.03 3n5mD1 GLY 257 H 0.11 0.34 -0.45 -0.55 8.43 7.88 3n5mD1 GLY 257 HA2 -0.09 -0.09 0.55 -0.51 4.01 3.87 3n5mD1 GLY 257 HA3 0.02 0.14 0.34 -0.51 4.01 4.00 3n5mD1 PHE 258 H -1.07 0.36 0.37 -0.55 8.34 7.44 3n5mD1 PHE 258 HA -0.02 -0.01 0.43 -0.75 4.62 4.26 3n5mD1 PHE 258 HB2 -0.04 0.13 -0.10 -0.04 3.15 3.10 3n5mD1 PHE 258 HB3 -0.07 -0.02 0.10 -0.04 3.06 3.03 3n5mD1 PHE 258 HD2 -0.28 0.05 -0.14 -0.04 7.28 6.86 3n5mD1 PHE 258 HE2 -0.13 0.04 -0.05 -0.04 7.38 7.20 3n5mD1 PHE 258 HZ 0.10 -0.04 -0.08 -0.04 7.32 7.25 3n5mD1 GLY 259 H -0.14 0.41 0.08 -0.55 8.43 8.24 3n5mD1 GLY 259 HA2 -0.04 0.02 0.16 -0.51 4.01 3.64 3n5mD1 GLY 259 HA3 0.05 0.07 0.30 -0.51 4.01 3.92 3n5mD1 ARG 260 H 0.03 0.26 -0.50 -0.55 8.46 7.70 3n5mD1 ARG 260 HA 0.06 0.08 0.22 -0.75 4.34 3.95 3n5mD1 ARG 260 HB2 0.10 0.13 0.03 -0.04 1.90 2.12 3n5mD1 ARG 260 HB3 0.06 -0.06 0.02 -0.04 1.80 1.78 3n5mD1 ARG 260 HG2 0.15 0.07 -0.04 -0.04 1.67 1.81 3n5mD1 ARG 260 HG3 0.11 -0.07 -0.27 -0.04 1.67 1.39 3n5mD1 ARG 260 HD2 0.21 0.00 0.02 -0.04 3.22 3.41 3n5mD1 ARG 260 HD3 0.10 -0.02 0.03 -0.04 3.22 3.29 3n5mD1 THR 261 H -0.01 0.12 -0.21 -0.55 8.28 7.63 3n5mD1 THR 261 HA 0.02 0.43 0.57 -0.75 4.39 4.66 3n5mD1 THR 261 HB -0.01 0.04 0.01 -0.04 4.32 4.31 3n5mD1 THR 261 HG23 0.03 0.01 -0.05 -0.04 1.22 1.18 3n5mD1 GLY 262 H -0.03 0.43 -0.43 -0.55 8.43 7.85 3n5mD1 GLY 262 HA2 -0.03 0.14 0.35 -0.51 4.01 3.96 3n5mD1 GLY 262 HA3 -0.04 0.12 0.72 -0.51 4.01 4.30 3n5mD1 LYS 263 H -0.09 0.09 -0.32 -0.55 8.42 7.54 3n5mD1 LYS 263 HA -0.13 0.15 0.59 -0.75 4.32 4.17 3n5mD1 LYS 263 HB2 -0.15 0.14 -0.13 -0.04 1.87 1.69 3n5mD1 LYS 263 HB3 -0.17 -0.11 0.11 -0.04 1.79 1.57 3n5mD1 LYS 263 HG2 -0.12 -0.01 -0.40 -0.04 1.46 0.89 3n5mD1 LYS 263 HG3 -0.16 0.19 -0.01 -0.04 1.46 1.43 3n5mD1 LYS 263 HD2 -0.12 -0.06 0.04 -0.04 1.69 1.51 3n5mD1 LYS 263 HD3 -0.11 0.04 0.09 -0.04 1.68 1.66 3n5mD1 LYS 263 HE2 -0.11 0.04 -0.03 -0.04 2.99 2.85 3n5mD1 LYS 263 HE3 -0.11 0.03 0.01 -0.04 2.99 2.88 3n5mD1 ALA 264 H -0.21 0.21 0.10 -0.55 8.40 7.95 3n5mD1 ALA 264 HA -0.27 -0.01 0.41 -0.75 4.34 3.72 3n5mD1 ALA 264 HB3 -0.28 0.03 0.11 -0.04 1.41 1.22 3n5mD1 PHE 265 H -0.19 0.24 -0.12 -0.55 8.34 7.72 3n5mD1 PHE 265 HA -0.16 0.18 0.69 -0.75 4.62 4.58 3n5mD1 PHE 265 HB2 -0.72 0.06 -0.05 -0.04 3.15 2.40 3n5mD1 PHE 265 HB3 -0.14 -0.08 0.02 -0.04 3.06 2.82 3n5mD1 PHE 265 HD2 -0.18 0.04 -0.06 -0.04 7.28 7.03 3n5mD1 PHE 265 HE2 -0.31 0.04 -0.22 -0.04 7.38 6.84 3n5mD1 PHE 265 HZ -0.21 -0.01 -0.09 -0.04 7.32 6.98 3n5mD1 GLY 266 H 0.10 0.11 -0.03 -0.55 8.43 8.06 3n5mD1 GLY 266 HA2 -0.03 0.12 0.28 -0.51 4.01 3.87 3n5mD1 GLY 266 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 3n5mD1 PHE 267 H 0.17 -0.02 -0.27 -0.55 8.34 7.66 3n5mD1 PHE 267 HA 0.21 0.14 0.13 -0.75 4.62 4.34 3n5mD1 PHE 267 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 3n5mD1 PHE 267 HB3 0.05 -0.06 0.00 -0.04 3.06 3.01 3n5mD1 PHE 267 HD2 -0.01 -0.02 0.03 -0.04 7.28 7.24 3n5mD1 PHE 267 HE2 -0.25 0.02 0.02 -0.04 7.38 7.13 3n5mD1 PHE 267 HZ -0.13 0.16 0.05 -0.04 7.32 7.36 3n5mD1 ASN 269 HA -0.23 -0.10 0.31 -0.75 4.76 3.98 3n5mD1 ASN 269 HB2 -1.04 0.15 -0.04 -0.04 2.88 1.91 3n5mD1 ASN 269 HB3 -0.75 -0.04 0.02 -0.04 2.79 1.98 3n5mD1 ASN 269 HD21 -0.14 -0.11 -0.12 -0.04 7.03 6.62 3n5mD1 ASN 269 HD22 -0.21 0.24 0.14 -0.04 7.74 7.87 3n5mD1 TYR 270 H 0.01 0.51 1.06 -0.55 8.29 9.31 3n5mD1 TYR 270 HA 0.05 0.19 0.82 -0.75 4.56 4.87 3n5mD1 TYR 270 HB2 0.11 -0.02 -0.02 -0.04 3.06 3.09 3n5mD1 TYR 270 HB3 0.08 0.01 0.14 -0.04 2.98 3.16 3n5mD1 TYR 270 HD2 0.08 0.00 -0.08 -0.04 7.15 7.11 3n5mD1 TYR 270 HE2 0.05 -0.09 -0.14 -0.04 6.85 6.62 3n5mD1 ASP 271 H 0.10 0.13 0.15 -0.55 8.40 8.23 3n5mD1 ASP 271 HA 0.11 -0.01 0.33 -0.75 4.63 4.30 3n5mD1 ASP 271 HB2 0.08 -0.02 -0.15 -0.04 2.71 2.57 3n5mD1 ASP 271 HB3 0.10 0.18 -0.07 -0.04 2.70 2.87 3n5mD1 VAL 272 H 0.25 0.25 0.05 -0.55 8.24 8.23 3n5mD1 VAL 272 HA 0.16 0.18 0.84 -0.75 4.13 4.55 3n5mD1 VAL 272 HB 0.00 -0.09 -0.07 -0.04 2.12 1.92 3n5mD1 VAL 272 HG13 0.13 0.06 -0.11 -0.04 0.97 1.02 3n5mD1 VAL 272 HG23 0.15 0.00 -0.13 -0.04 0.95 0.93 3n5mD1 LYS 273 H 0.13 0.20 0.03 -0.55 8.42 8.23 3n5mD1 LYS 273 HA -0.05 0.00 0.84 -0.75 4.32 4.35 3n5mD1 LYS 273 HB2 0.08 0.00 -0.03 -0.04 1.87 1.88 3n5mD1 LYS 273 HB3 0.08 0.00 0.16 -0.04 1.79 1.99 3n5mD1 LYS 273 HG2 -0.00 -0.06 -0.08 -0.04 1.46 1.27 3n5mD1 LYS 273 HG3 0.08 0.10 -0.05 -0.04 1.46 1.55 3n5mD1 LYS 273 HD2 0.06 0.00 -0.01 -0.04 1.69 1.69 3n5mD1 LYS 273 HD3 -0.02 -0.12 0.01 -0.04 1.68 1.51 3n5mD1 LYS 273 HE2 0.01 0.10 0.04 -0.04 2.99 3.10 3n5mD1 LYS 273 HE3 -0.04 -0.12 -0.04 -0.04 2.99 2.74 3n5mD1 PRO 274 HA -0.45 0.05 0.38 -0.51 4.44 3.91 3n5mD1 PRO 274 HB2 -0.36 0.03 -0.14 -0.04 2.28 1.76 3n5mD1 PRO 274 HB3 -0.29 0.04 -0.01 -0.04 2.02 1.73 3n5mD1 PRO 274 HG2 -0.93 -0.01 -0.02 -0.04 2.03 1.03 3n5mD1 PRO 274 HG3 -0.41 0.05 -0.10 -0.04 2.03 1.53 3n5mD1 PRO 274 HD2 -0.99 0.14 0.06 -0.04 3.68 2.85 3n5mD1 PRO 274 HD3 -0.66 0.31 -0.24 -0.04 3.65 3.01 3n5mD1 ASP 275 H -0.12 0.26 0.34 -0.55 8.40 8.33 3n5mD1 ASP 275 HA -0.01 0.05 0.62 -0.75 4.63 4.54 3n5mD1 ASP 275 HB2 -0.02 0.05 0.18 -0.04 2.71 2.89 3n5mD1 ASP 275 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.70 3n5mD1 ILE 276 H -0.10 0.41 0.18 -0.55 8.25 8.19 3n5mD1 ILE 276 HA -0.08 0.37 0.99 -0.75 4.18 4.70 3n5mD1 ILE 276 HB -0.07 -0.07 0.00 -0.04 1.89 1.72 3n5mD1 ILE 276 HG12 -0.09 0.06 -0.05 -0.04 1.49 1.36 3n5mD1 ILE 276 HG13 -0.07 -0.12 -0.51 -0.04 1.21 0.48 3n5mD1 ILE 276 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.58 3n5mD1 ILE 276 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.66 3n5mD1 ILE 277 H -0.23 0.70 0.32 -0.55 8.25 8.49 3n5mD1 ILE 277 HA -0.19 0.24 1.02 -0.75 4.18 4.49 3n5mD1 ILE 277 HB -0.47 -0.06 0.09 -0.04 1.89 1.41 3n5mD1 ILE 277 HG12 -0.54 -0.02 -0.02 -0.04 1.49 0.87 3n5mD1 ILE 277 HG13 -0.42 0.00 -0.57 -0.04 1.21 0.18 3n5mD1 ILE 277 HG23 -0.28 -0.00 -0.06 -0.04 0.93 0.54 3n5mD1 ILE 277 HD13 -0.85 0.02 -0.15 -0.04 0.88 -0.15 3n5mD1 THR 278 H -0.09 0.52 0.26 -0.55 8.28 8.42 3n5mD1 THR 278 HA -0.07 0.42 1.04 -0.75 4.39 5.02 3n5mD1 THR 278 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 3n5mD1 THR 278 HG23 -0.14 0.02 -0.25 -0.04 1.22 0.81 3n5mD1 ALA 280 HA 0.10 0.10 0.33 -0.75 4.34 4.11 3n5mD1 ALA 280 HB3 0.08 -0.04 0.12 -0.04 1.41 1.53 3n5mD1 LYS 281 H 0.08 -0.01 0.18 -0.55 8.42 8.12 3n5mD1 LYS 281 HA 0.07 -0.05 0.47 -0.75 4.32 4.05 3n5mD1 LYS 281 HB2 0.14 0.38 0.07 -0.04 1.87 2.41 3n5mD1 LYS 281 HB3 0.13 0.13 0.19 -0.04 1.79 2.21 3n5mD1 LYS 281 HG2 0.13 -0.03 0.06 -0.04 1.46 1.58 3n5mD1 LYS 281 HG3 0.10 -0.22 0.06 -0.04 1.46 1.36 3n5mD1 LYS 281 HD2 0.09 0.05 -0.25 -0.04 1.69 1.54 3n5mD1 LYS 281 HD3 0.22 0.23 -0.03 -0.04 1.68 2.06 3n5mD1 LYS 281 HE2 0.09 -0.19 -0.05 -0.04 2.99 2.81 3n5mD1 LYS 281 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 3n5mD1 GLY 282 H 0.14 0.39 0.41 -0.55 8.43 8.82 3n5mD1 GLY 282 HA2 -0.01 0.12 0.54 -0.51 4.01 4.15 3n5mD1 GLY 282 HA3 0.09 0.20 0.48 -0.51 4.01 4.27 3n5mD1 ILE 283 H -0.19 0.60 -0.41 -0.55 8.25 7.70 3n5mD1 ILE 283 HA -1.67 0.04 0.36 -0.75 4.18 2.16 3n5mD1 ILE 283 HB -0.32 0.13 0.04 -0.04 1.89 1.70 3n5mD1 ILE 283 HG12 -0.26 -0.04 -0.17 -0.04 1.49 0.97 3n5mD1 ILE 283 HG13 -0.57 -0.00 -0.00 -0.04 1.21 0.59 3n5mD1 ILE 283 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.55 3n5mD1 ILE 283 HD13 0.11 -0.02 -0.19 -0.04 0.88 0.74 3n5mD1 THR 284 H -0.16 0.27 -0.18 -0.55 8.28 7.66 3n5mD1 THR 284 HA -0.20 0.21 0.82 -0.75 4.39 4.48 3n5mD1 THR 284 HB -0.04 -0.17 0.16 -0.04 4.32 4.23 3n5mD1 THR 284 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.94 3n5mD1 SER 285 H -0.15 0.50 -0.26 -0.55 8.46 8.00 3n5mD1 SER 285 HA -0.03 0.21 0.55 -0.75 4.49 4.47 3n5mD1 SER 285 HB2 -0.17 0.13 0.06 -0.04 3.95 3.93 3n5mD1 SER 285 HB3 0.05 -0.03 0.24 -0.04 3.93 4.14 3n5mD1 ALA 286 H 0.00 0.09 -0.35 -0.55 8.40 7.60 3n5mD1 ALA 286 HA 0.04 0.03 0.19 -0.75 4.34 3.85 3n5mD1 ALA 286 HB3 0.04 0.04 -0.12 -0.04 1.41 1.32 3n5mD1 TYR 287 H 0.28 0.51 -0.44 -0.55 8.29 8.08 3n5mD1 TYR 287 HA -0.02 0.06 0.46 -0.75 4.56 4.32 3n5mD1 TYR 287 HB2 -0.05 0.10 0.07 -0.04 3.06 3.14 3n5mD1 TYR 287 HB3 -0.02 -0.07 -0.08 -0.04 2.98 2.77 3n5mD1 TYR 287 HD2 -0.04 0.06 -0.13 -0.04 7.15 7.00 3n5mD1 TYR 287 HE2 -0.06 0.04 0.02 -0.04 6.85 6.81 3n5mD1 LEU 288 H 0.07 0.15 -0.11 -0.55 8.37 7.94 3n5mD1 LEU 288 HA 0.02 0.20 0.49 -0.75 4.35 4.31 3n5mD1 LEU 288 HB2 0.00 -0.07 -0.06 -0.04 1.64 1.47 3n5mD1 LEU 288 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3n5mD1 LEU 288 HG 0.06 -0.02 -0.45 -0.04 1.64 1.20 3n5mD1 LEU 288 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 3n5mD1 LEU 288 HD23 0.00 0.05 0.09 -0.04 0.89 0.99 3n5mD1 PRO 289 HA 0.02 0.09 0.57 -0.51 4.44 4.61 3n5mD1 PRO 289 HB2 0.01 -0.05 0.07 -0.04 2.28 2.27 3n5mD1 PRO 289 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3n5mD1 PRO 289 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 3n5mD1 PRO 289 HG3 0.00 0.09 -0.00 -0.04 2.03 2.08 3n5mD1 PRO 289 HD2 -0.03 0.06 0.19 -0.04 3.68 3.85 3n5mD1 PRO 289 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 3n5mD1 LEU 290 H 0.03 0.31 0.30 -0.55 8.37 8.47 3n5mD1 LEU 290 HA 0.06 0.01 0.67 -0.75 4.35 4.34 3n5mD1 LEU 290 HB2 -0.02 0.05 -0.23 -0.04 1.64 1.39 3n5mD1 LEU 290 HB3 -0.02 -0.02 -0.13 -0.04 1.64 1.43 3n5mD1 LEU 290 HG 0.09 0.05 -0.20 -0.04 1.64 1.54 3n5mD1 LEU 290 HD13 -0.05 -0.00 0.10 -0.04 0.93 0.94 3n5mD1 LEU 290 HD23 -0.08 -0.01 -0.28 -0.04 0.89 0.48 3n5mD1 SER 291 H 0.14 0.92 0.37 -0.55 8.46 9.34 3n5mD1 SER 291 HA 0.11 0.19 0.42 -0.75 4.49 4.45 3n5mD1 SER 291 HB2 0.08 0.02 -0.06 -0.04 3.95 3.95 3n5mD1 SER 291 HB3 0.08 -0.01 -0.55 -0.04 3.93 3.41 3n5mD1 ALA 292 H 0.09 0.31 0.20 -0.55 8.40 8.45 3n5mD1 ALA 292 HA 0.01 0.22 0.84 -0.75 4.34 4.66 3n5mD1 ALA 292 HB3 -0.00 0.02 -0.18 -0.04 1.41 1.20 3n5mD1 THR 293 H -0.08 0.62 0.26 -0.55 8.28 8.54 3n5mD1 THR 293 HA -0.10 0.23 0.98 -0.75 4.39 4.74 3n5mD1 THR 293 HB -0.05 -0.03 0.19 -0.04 4.32 4.39 3n5mD1 THR 293 HG23 -0.16 -0.00 -0.19 -0.04 1.22 0.82 3n5mD1 ALA 294 H -0.18 0.86 0.30 -0.55 8.40 8.83 3n5mD1 ALA 294 HA -0.15 0.17 0.75 -0.75 4.34 4.36 3n5mD1 ALA 294 HB3 -0.36 -0.02 -0.03 -0.04 1.41 0.96 3n5mD1 VAL 295 H -0.05 0.62 0.35 -0.55 8.24 8.61 3n5mD1 VAL 295 HA -0.01 0.26 1.13 -0.75 4.13 4.76 3n5mD1 VAL 295 HB -0.12 -0.01 0.13 -0.04 2.12 2.08 3n5mD1 VAL 295 HG13 -0.12 0.08 -0.09 -0.04 0.97 0.80 3n5mD1 VAL 295 HG23 -0.18 0.01 -0.21 -0.04 0.95 0.52 3n5mD1 LYS 296 H 0.01 0.66 0.36 -0.55 8.42 8.89 3n5mD1 LYS 296 HA -0.35 0.18 0.46 -0.75 4.32 3.86 3n5mD1 LYS 296 HB2 -0.09 0.09 0.30 -0.04 1.87 2.14 3n5mD1 LYS 296 HB3 -0.13 -0.20 0.11 -0.04 1.79 1.53 3n5mD1 LYS 296 HG2 -0.49 0.04 0.09 -0.04 1.46 1.06 3n5mD1 LYS 296 HG3 -0.07 0.21 0.12 -0.04 1.46 1.67 3n5mD1 LYS 296 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 3n5mD1 LYS 296 HD3 -0.13 -0.12 0.07 -0.04 1.68 1.46 3n5mD1 LYS 296 HE2 -0.06 -0.06 0.01 -0.04 2.99 2.84 3n5mD1 LYS 296 HE3 -0.15 0.04 -0.03 -0.04 2.99 2.81 3n5mD1 ARG 297 H -0.16 0.30 0.28 -0.55 8.46 8.32 3n5mD1 ARG 297 HA 0.02 0.12 0.22 -0.75 4.34 3.95 3n5mD1 ARG 297 HB2 -0.05 0.04 -0.06 -0.04 1.90 1.79 3n5mD1 ARG 297 HB3 -0.04 0.00 0.10 -0.04 1.80 1.83 3n5mD1 ARG 297 HG2 0.08 -0.01 -0.09 -0.04 1.67 1.61 3n5mD1 ARG 297 HG3 0.14 -0.00 0.01 -0.04 1.67 1.77 3n5mD1 ARG 297 HD2 0.02 0.01 -0.08 -0.04 3.22 3.12 3n5mD1 ARG 297 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 3n5mD1 GLU 298 H -0.05 0.10 -0.09 -0.55 8.60 8.01 3n5mD1 GLU 298 HA 0.03 0.05 0.27 -0.75 4.29 3.89 3n5mD1 GLU 298 HB2 0.03 0.08 0.01 -0.04 2.09 2.16 3n5mD1 GLU 298 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 3n5mD1 GLU 298 HG2 -0.07 -0.07 -0.05 -0.04 2.34 2.11 3n5mD1 GLU 298 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.34 3n5mD1 ILE 299 H -0.09 0.13 -0.42 -0.55 8.25 7.32 3n5mD1 ILE 299 HA -0.20 0.11 0.44 -0.75 4.18 3.78 3n5mD1 ILE 299 HB -0.16 0.13 0.05 -0.04 1.89 1.87 3n5mD1 ILE 299 HG12 -0.98 0.07 -0.02 -0.04 1.49 0.52 3n5mD1 ILE 299 HG13 -0.28 -0.13 0.00 -0.04 1.21 0.76 3n5mD1 ILE 299 HG23 -0.38 0.00 -0.16 -0.04 0.93 0.36 3n5mD1 ILE 299 HD13 -0.27 0.00 0.01 -0.04 0.88 0.58 3n5mD1 TYR 300 H 0.12 0.30 -0.14 -0.55 8.29 8.03 3n5mD1 TYR 300 HA 0.01 0.04 0.36 -0.75 4.56 4.21 3n5mD1 TYR 300 HB2 -0.07 -0.00 0.06 -0.04 3.06 3.01 3n5mD1 TYR 300 HB3 -0.01 0.11 0.09 -0.04 2.98 3.13 3n5mD1 TYR 300 HD2 -0.09 0.00 -0.04 -0.04 7.15 6.99 3n5mD1 TYR 300 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3n5mD1 GLU 301 H 0.12 0.41 -0.41 -0.55 8.60 8.17 3n5mD1 GLU 301 HA -0.06 -0.02 0.32 -0.75 4.29 3.77 3n5mD1 GLU 301 HB2 0.06 0.31 0.10 -0.04 2.09 2.52 3n5mD1 GLU 301 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 3n5mD1 GLU 301 HG2 0.07 0.16 -0.03 -0.04 2.34 2.50 3n5mD1 GLU 301 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.25 3n5mD1 ALA 302 H 0.19 0.48 -0.41 -0.55 8.40 8.11 3n5mD1 ALA 302 HA -0.02 0.01 0.48 -0.75 4.34 4.06 3n5mD1 ALA 302 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 3n5mD1 PHE 303 H 0.18 0.45 -0.46 -0.55 8.34 7.96 3n5mD1 PHE 303 HA 0.02 0.38 0.86 -0.75 4.62 5.13 3n5mD1 PHE 303 HB2 -0.13 0.09 0.12 -0.04 3.15 3.20 3n5mD1 PHE 303 HB3 0.07 -0.15 0.25 -0.04 3.06 3.19 3n5mD1 PHE 303 HD2 0.08 0.01 -0.08 -0.04 7.28 7.24 3n5mD1 PHE 303 HE2 0.05 -0.02 -0.13 -0.04 7.38 7.24 3n5mD1 PHE 303 HZ -0.03 0.10 -0.00 -0.04 7.32 7.35 3n5mD1 LYS 304 H -0.00 0.26 -0.26 -0.55 8.42 7.87 3n5mD1 LYS 304 HA 0.00 0.17 0.60 -0.75 4.32 4.34 3n5mD1 LYS 304 HB2 -0.04 0.13 0.09 -0.04 1.87 2.01 3n5mD1 LYS 304 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 3n5mD1 LYS 304 HG2 -0.19 -0.01 -0.06 -0.04 1.46 1.16 3n5mD1 LYS 304 HG3 -0.25 0.10 -0.06 -0.04 1.46 1.21 3n5mD1 LYS 304 HD2 -0.06 0.03 0.04 -0.04 1.69 1.66 3n5mD1 LYS 304 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 3n5mD1 LYS 304 HE2 -0.12 -0.01 -0.07 -0.04 2.99 2.76 3n5mD1 LYS 304 HE3 -0.20 0.02 -0.16 -0.04 2.99 2.60 3n5mD1 GLY 305 H 0.02 0.14 -0.24 -0.55 8.43 7.80 3n5mD1 GLY 305 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 3n5mD1 GLY 305 HA3 0.01 -0.02 0.29 -0.51 4.01 3.79 3n5mD1 LYS 306 H 0.02 0.07 0.16 -0.55 8.42 8.11 3n5mD1 LYS 306 HA 0.04 0.24 0.56 -0.75 4.32 4.40 3n5mD1 LYS 306 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 3n5mD1 LYS 306 HB3 0.01 -0.01 0.10 -0.04 1.79 1.86 3n5mD1 LYS 306 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 3n5mD1 LYS 306 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3n5mD1 LYS 306 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3n5mD1 LYS 306 HD3 0.02 0.15 -0.12 -0.04 1.68 1.68 3n5mD1 LYS 306 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 3n5mD1 LYS 306 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 3n5mD1 GLY 307 H 0.02 0.00 -0.17 -0.55 8.43 7.74 3n5mD1 GLY 307 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 3n5mD1 GLY 307 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 3n5mD1 GLU 308 H -0.07 0.10 0.17 -0.55 8.60 8.25 3n5mD1 GLU 308 HA -0.09 0.11 0.36 -0.75 4.29 3.92 3n5mD1 GLU 308 HB2 -0.21 -0.01 0.17 -0.04 2.09 2.00 3n5mD1 GLU 308 HB3 -0.49 -0.04 0.10 -0.04 1.99 1.53 3n5mD1 GLU 308 HG2 -1.31 0.04 -0.16 -0.04 2.34 0.87 3n5mD1 GLU 308 HG3 -0.33 0.02 0.06 -0.04 2.34 2.04 3n5mD1 TYR 309 H -0.06 0.02 -0.28 -0.55 8.29 7.42 3n5mD1 TYR 309 HA -0.28 0.22 0.75 -0.75 4.56 4.50 3n5mD1 TYR 309 HB2 -0.07 -0.02 0.00 -0.04 3.06 2.93 3n5mD1 TYR 309 HB3 -0.10 0.07 0.14 -0.04 2.98 3.05 3n5mD1 TYR 309 HD2 -0.08 0.04 -0.02 -0.04 7.15 7.04 3n5mD1 TYR 309 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 3n5mD1 GLU 310 H 0.01 0.41 -0.39 -0.55 8.60 8.09 3n5mD1 GLU 310 HA -0.02 0.12 0.30 -0.75 4.29 3.93 3n5mD1 GLU 310 HB2 0.10 0.21 -0.18 -0.04 2.09 2.18 3n5mD1 GLU 310 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 3n5mD1 GLU 310 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 3n5mD1 GLU 310 HG3 0.03 -0.19 -0.03 -0.04 2.34 2.10 3n5mD1 PHE 311 H -0.08 0.03 -0.27 -0.55 8.34 7.47 3n5mD1 PHE 311 HA 0.31 0.27 0.86 -0.75 4.62 5.31 3n5mD1 PHE 311 HB2 0.19 -0.05 0.08 -0.04 3.15 3.33 3n5mD1 PHE 311 HB3 0.12 0.09 0.01 -0.04 3.06 3.24 3n5mD1 PHE 311 HD2 0.10 0.09 -0.25 -0.04 7.28 7.18 3n5mD1 PHE 311 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3n5mD1 PHE 311 HZ 0.03 -0.07 -0.02 -0.04 7.32 7.21 3n5mD1 PHE 312 H 0.58 0.15 0.11 -0.55 8.34 8.63 3n5mD1 PHE 312 HA 0.20 0.08 0.47 -0.75 4.62 4.62 3n5mD1 PHE 312 HB2 -0.07 0.04 0.11 -0.04 3.15 3.19 3n5mD1 PHE 312 HB3 0.13 -0.01 0.20 -0.04 3.06 3.35 3n5mD1 PHE 312 HD2 -0.09 0.04 -0.04 -0.04 7.28 7.15 3n5mD1 PHE 312 HE2 -0.84 -0.02 -0.16 -0.04 7.38 6.32 3n5mD1 PHE 312 HZ -0.69 -0.03 -0.06 -0.04 7.32 6.49 3n5mD1 ARG 313 H 0.04 0.26 0.13 -0.55 8.46 8.34 3n5mD1 ARG 313 HA 0.11 0.09 0.50 -0.75 4.34 4.28 3n5mD1 ARG 313 HB2 -0.05 0.01 0.20 -0.04 1.90 2.02 3n5mD1 ARG 313 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.80 3n5mD1 ARG 313 HG2 -0.27 -0.05 -0.05 -0.04 1.67 1.26 3n5mD1 ARG 313 HG3 -0.57 0.16 -0.19 -0.04 1.67 1.03 3n5mD1 ARG 313 HD2 0.02 -0.09 0.04 -0.04 3.22 3.15 3n5mD1 ARG 313 HD3 -0.24 0.02 0.05 -0.04 3.22 3.01 3n5mD1 HIS 314 H -0.08 0.53 -0.03 -0.55 8.41 8.29 3n5mD1 HIS 314 HA -0.24 0.08 0.74 -0.75 4.63 4.45 3n5mD1 HIS 314 HB2 -1.22 0.03 -0.34 -0.04 3.26 1.70 3n5mD1 HIS 314 HB3 -1.56 0.04 -0.10 -0.04 3.20 1.53 3n5mD1 HIS 314 HD2 0.08 -0.00 -0.32 -0.04 6.97 6.68 3n5mD1 HIS 314 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.54 3n5mD1 ILE 315 H -0.27 0.20 0.12 -0.55 8.25 7.76 3n5mD1 ILE 315 HA 0.10 0.26 0.91 -0.75 4.18 4.70 3n5mD1 ILE 315 HB 0.01 0.05 -0.08 -0.04 1.89 1.83 3n5mD1 ILE 315 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 3n5mD1 ILE 315 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.97 3n5mD1 ILE 315 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.80 3n5mD1 ILE 315 HD13 0.06 0.03 0.09 -0.04 0.88 1.02 3n5mD1 ASN 316 H 0.14 0.36 0.06 -0.55 8.53 8.54 3n5mD1 ASN 316 HA -0.02 0.09 0.82 -0.75 4.76 4.90 3n5mD1 ASN 316 HB2 0.27 0.06 -0.04 -0.04 2.88 3.13 3n5mD1 ASN 316 HB3 0.26 0.19 0.18 -0.04 2.79 3.38 3n5mD1 ASN 316 HD21 0.17 -0.26 0.07 -0.04 7.03 6.97 3n5mD1 ASN 316 HD22 0.27 0.13 0.02 -0.04 7.74 8.13 3n5mD1 THR 317 H -0.10 0.16 0.06 -0.55 8.28 7.86 3n5mD1 THR 317 HA 0.02 0.10 0.21 -0.75 4.39 3.97 3n5mD1 THR 317 HB -0.58 -0.09 0.12 -0.04 4.32 3.73 3n5mD1 THR 317 HG23 -0.28 0.02 -0.13 -0.04 1.22 0.79 3n5mD1 PHE 318 H -0.02 -0.02 -0.08 -0.55 8.34 7.66 3n5mD1 PHE 318 HA 0.21 0.18 0.45 -0.75 4.62 4.71 3n5mD1 PHE 318 HB2 0.06 -0.09 -0.02 -0.04 3.15 3.06 3n5mD1 PHE 318 HB3 0.06 0.01 -0.01 -0.04 3.06 3.09 3n5mD1 PHE 318 HD2 0.02 0.03 -0.05 -0.04 7.28 7.23 3n5mD1 PHE 318 HE2 -0.08 0.02 -0.03 -0.04 7.38 7.26 3n5mD1 PHE 318 HZ -0.05 0.02 -0.02 -0.04 7.32 7.24 3n5mD1 GLY 319 H 0.18 -0.01 -0.38 -0.55 8.43 7.67 3n5mD1 GLY 319 HA2 0.16 -0.13 -0.03 -0.51 4.01 3.50 3n5mD1 GLY 319 HA3 0.16 0.13 0.10 -0.51 4.01 3.89 3n5mD1 GLY 320 H 0.08 0.08 0.08 -0.55 8.43 8.12 3n5mD1 GLY 320 HA2 -0.33 -0.04 0.29 -0.51 4.01 3.42 3n5mD1 GLY 320 HA3 -0.14 0.12 0.59 -0.51 4.01 4.07 3n5mD1 ASN 321 H 0.02 0.03 0.10 -0.55 8.53 8.12 3n5mD1 ASN 321 HA 0.05 0.20 0.38 -0.75 4.76 4.63 3n5mD1 ASN 321 HB2 0.05 0.18 0.18 -0.04 2.88 3.25 3n5mD1 ASN 321 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.87 3n5mD1 ASN 321 HD21 -0.01 0.02 0.11 -0.04 7.03 7.11 3n5mD1 ASN 321 HD22 0.07 0.07 0.13 -0.04 7.74 7.97 3n5mD1 PRO 322 HA -0.29 -0.03 0.40 -0.51 4.44 4.01 3n5mD1 PRO 322 HB2 -0.19 0.14 0.13 -0.04 2.28 2.32 3n5mD1 PRO 322 HB3 -0.39 -0.04 0.08 -0.04 2.02 1.64 3n5mD1 PRO 322 HG2 -0.27 0.02 -0.34 -0.04 2.03 1.40 3n5mD1 PRO 322 HG3 -1.21 0.01 0.04 -0.04 2.03 0.83 3n5mD1 PRO 322 HD2 -0.05 0.28 0.32 -0.04 3.68 4.18 3n5mD1 PRO 322 HD3 -0.14 0.23 0.27 -0.04 3.65 3.97 3n5mD1 ALA 323 H -0.08 0.26 -0.04 -0.55 8.40 8.00 3n5mD1 ALA 323 HA -0.06 0.06 0.46 -0.75 4.34 4.06 3n5mD1 ALA 323 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3n5mD1 ALA 324 H -0.06 0.14 -0.32 -0.55 8.40 7.62 3n5mD1 ALA 324 HA -0.04 0.03 0.34 -0.75 4.34 3.92 3n5mD1 ALA 324 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 3n5mD1 CYS 325 H -0.10 0.63 -0.20 -0.55 8.50 8.27 3n5mD1 CYS 325 HA -0.14 0.04 0.38 -0.75 4.58 4.10 3n5mD1 CYS 325 HB2 -0.09 0.07 -0.05 -0.04 2.97 2.86 3n5mD1 CYS 325 HB3 -0.14 0.06 -0.30 -0.04 2.97 2.54 3n5mD1 ALA 326 H -0.08 0.64 -0.07 -0.55 8.40 8.35 3n5mD1 ALA 326 HA -0.06 -0.01 0.43 -0.75 4.34 3.96 3n5mD1 ALA 326 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3n5mD1 LEU 327 H -0.06 0.61 -0.23 -0.55 8.37 8.15 3n5mD1 LEU 327 HA -0.08 -0.03 0.50 -0.75 4.35 3.99 3n5mD1 LEU 327 HB2 -0.04 0.01 0.09 -0.04 1.64 1.67 3n5mD1 LEU 327 HB3 -0.06 0.09 0.12 -0.04 1.64 1.74 3n5mD1 LEU 327 HG -0.13 -0.10 0.10 -0.04 1.64 1.47 3n5mD1 LEU 327 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.82 3n5mD1 LEU 327 HD23 -0.17 -0.00 -0.18 -0.04 0.89 0.50 3n5mD1 ALA 328 H -0.11 0.58 -0.18 -0.55 8.40 8.15 3n5mD1 ALA 328 HA -0.19 0.08 0.54 -0.75 4.34 4.02 3n5mD1 ALA 328 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 3n5mD1 LEU 329 H -0.10 0.58 -0.13 -0.55 8.37 8.18 3n5mD1 LEU 329 HA -0.10 0.01 0.46 -0.75 4.35 3.97 3n5mD1 LEU 329 HB2 -0.06 0.16 0.16 -0.04 1.64 1.87 3n5mD1 LEU 329 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 3n5mD1 LEU 329 HG -0.06 0.04 0.03 -0.04 1.64 1.61 3n5mD1 LEU 329 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3n5mD1 LEU 329 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.70 3n5mD1 LYS 330 H -0.08 0.44 -0.21 -0.55 8.42 8.02 3n5mD1 LYS 330 HA -0.04 0.00 0.49 -0.75 4.32 4.02 3n5mD1 LYS 330 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 3n5mD1 LYS 330 HB3 -0.09 0.12 0.11 -0.04 1.79 1.89 3n5mD1 LYS 330 HG2 -0.05 0.03 -0.17 -0.04 1.46 1.24 3n5mD1 LYS 330 HG3 -0.06 -0.06 -0.14 -0.04 1.46 1.16 3n5mD1 LYS 330 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.69 3n5mD1 LYS 330 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 3n5mD1 LYS 330 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3n5mD1 LYS 330 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3n5mD1 ASN 331 H -0.14 0.60 -0.12 -0.55 8.53 8.32 3n5mD1 ASN 331 HA -0.14 -0.06 0.46 -0.75 4.76 4.27 3n5mD1 ASN 331 HB2 -0.23 -0.02 0.07 -0.04 2.88 2.66 3n5mD1 ASN 331 HB3 -0.23 0.28 0.27 -0.04 2.79 3.06 3n5mD1 ASN 331 HD21 -0.22 0.07 -0.03 -0.04 7.03 6.81 3n5mD1 ASN 331 HD22 -0.36 0.31 -0.08 -0.04 7.74 7.57 3n5mD1 LEU 332 H -0.18 0.66 -0.06 -0.55 8.37 8.24 3n5mD1 LEU 332 HA -0.15 0.03 0.48 -0.75 4.35 3.96 3n5mD1 LEU 332 HB2 -0.17 0.08 0.14 -0.04 1.64 1.65 3n5mD1 LEU 332 HB3 -0.38 -0.07 0.03 -0.04 1.64 1.19 3n5mD1 LEU 332 HG -0.39 0.29 0.07 -0.04 1.64 1.57 3n5mD1 LEU 332 HD13 -0.82 -0.03 -0.05 -0.04 0.93 -0.01 3n5mD1 LEU 332 HD23 -0.91 -0.03 0.00 -0.04 0.89 -0.09 3n5mD1 GLU 333 H -0.00 0.49 -0.21 -0.55 8.60 8.33 3n5mD1 GLU 333 HA 0.13 0.00 0.50 -0.75 4.29 4.17 3n5mD1 GLU 333 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 3n5mD1 GLU 333 HB3 0.01 0.14 0.18 -0.04 1.99 2.27 3n5mD1 GLU 333 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.16 3n5mD1 GLU 333 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 3n5mD1 ILE 334 H 0.00 0.56 -0.17 -0.55 8.25 8.10 3n5mD1 ILE 334 HA 0.02 -0.01 0.48 -0.75 4.18 3.91 3n5mD1 ILE 334 HB -0.03 0.19 0.23 -0.04 1.89 2.24 3n5mD1 ILE 334 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.40 3n5mD1 ILE 334 HG13 -0.03 0.11 0.05 -0.04 1.21 1.30 3n5mD1 ILE 334 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 3n5mD1 ILE 334 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 3n5mD1 ILE 335 H 0.08 0.63 -0.05 -0.55 8.25 8.36 3n5mD1 ILE 335 HA 0.08 0.00 0.34 -0.75 4.18 3.85 3n5mD1 ILE 335 HB 0.37 0.10 0.15 -0.04 1.89 2.46 3n5mD1 ILE 335 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 3n5mD1 ILE 335 HG13 0.04 0.12 0.09 -0.04 1.21 1.41 3n5mD1 ILE 335 HG23 0.28 -0.02 -0.18 -0.04 0.93 0.97 3n5mD1 ILE 335 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 3n5mD1 GLU 336 H 0.23 0.50 -0.28 -0.55 8.60 8.50 3n5mD1 GLU 336 HA 0.02 -0.03 0.47 -0.75 4.29 4.00 3n5mD1 GLU 336 HB2 0.26 0.08 0.14 -0.04 2.09 2.54 3n5mD1 GLU 336 HB3 0.13 0.07 0.20 -0.04 1.99 2.35 3n5mD1 GLU 336 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3n5mD1 GLU 336 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 3n5mD1 ASN 337 H 0.07 0.71 0.06 -0.55 8.53 8.82 3n5mD1 ASN 337 HA 0.02 0.01 0.44 -0.75 4.76 4.48 3n5mD1 ASN 337 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 3n5mD1 ASN 337 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 3n5mD1 ASN 337 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 3n5mD1 ASN 337 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 3n5mD1 GLU 338 H 0.03 0.59 -0.22 -0.55 8.60 8.46 3n5mD1 GLU 338 HA 0.01 0.14 0.82 -0.75 4.29 4.51 3n5mD1 GLU 338 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 3n5mD1 GLU 338 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 3n5mD1 GLU 338 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 3n5mD1 GLU 338 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 3n5mD1 ASN 339 H 0.01 0.40 -0.42 -0.55 8.53 7.98 3n5mD1 ASN 339 HA -0.02 0.02 0.38 -0.75 4.76 4.39 3n5mD1 ASN 339 HB2 -0.01 0.05 -0.18 -0.04 2.88 2.70 3n5mD1 ASN 339 HB3 -0.00 0.14 -0.01 -0.04 2.79 2.87 3n5mD1 ASN 339 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.99 3n5mD1 ASN 339 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 3n5mD1 LEU 340 H 0.03 0.57 -0.04 -0.55 8.37 8.38 3n5mD1 LEU 340 HA 0.02 0.16 0.33 -0.75 4.35 4.10 3n5mD1 LEU 340 HB2 0.06 -0.03 0.05 -0.04 1.64 1.67 3n5mD1 LEU 340 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 3n5mD1 LEU 340 HG 0.04 0.00 -0.10 -0.04 1.64 1.54 3n5mD1 LEU 340 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 3n5mD1 LEU 340 HD23 0.02 0.04 -0.19 -0.04 0.89 0.73 3n5mD1 ILE 341 H -0.01 0.11 -0.19 -0.55 8.25 7.61 3n5mD1 ILE 341 HA -0.02 0.18 0.50 -0.75 4.18 4.08 3n5mD1 ILE 341 HB -0.10 -0.05 0.01 -0.04 1.89 1.71 3n5mD1 ILE 341 HG12 -0.06 0.02 -0.20 -0.04 1.49 1.21 3n5mD1 ILE 341 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.03 3n5mD1 ILE 341 HG23 -0.11 0.01 -0.43 -0.04 0.93 0.36 3n5mD1 ILE 341 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.38 3n5mD1 GLU 342 H -0.04 0.09 -0.14 -0.55 8.60 7.96 3n5mD1 GLU 342 HA -0.04 0.11 0.48 -0.75 4.29 4.09 3n5mD1 GLU 342 HB2 -0.04 -0.05 0.12 -0.04 2.09 2.08 3n5mD1 GLU 342 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 3n5mD1 GLU 342 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 3n5mD1 GLU 342 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 3n5mD1 ARG 343 H -0.01 0.44 -0.13 -0.55 8.46 8.21 3n5mD1 ARG 343 HA 0.00 -0.07 0.50 -0.75 4.34 4.02 3n5mD1 ARG 343 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 3n5mD1 ARG 343 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 3n5mD1 ARG 343 HG2 0.02 0.41 0.02 -0.04 1.67 2.08 3n5mD1 ARG 343 HG3 0.01 -0.13 0.06 -0.04 1.67 1.58 3n5mD1 ARG 343 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 3n5mD1 ARG 343 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3n5mD1 SER 344 H 0.00 0.40 -0.30 -0.55 8.46 8.01 3n5mD1 SER 344 HA 0.01 0.06 0.50 -0.75 4.49 4.31 3n5mD1 SER 344 HB2 0.01 0.03 0.22 -0.04 3.95 4.18 3n5mD1 SER 344 HB3 -0.00 0.06 0.29 -0.04 3.93 4.23 3n5mD1 ALA 345 H -0.02 0.40 -0.02 -0.55 8.40 8.22 3n5mD1 ALA 345 HA -0.01 -0.04 0.43 -0.75 4.34 3.97 3n5mD1 ALA 345 HB3 -0.03 0.02 0.18 -0.04 1.41 1.55 3n5mD1 GLN 346 H -0.01 0.54 -0.21 -0.55 8.47 8.25 3n5mD1 GLN 346 HA -0.00 -0.02 0.29 -0.75 4.36 3.87 3n5mD1 GLN 346 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 3n5mD1 GLN 346 HB3 0.00 -0.12 0.13 -0.04 2.02 1.98 3n5mD1 GLN 346 HG2 -0.01 -0.07 -0.01 -0.04 2.40 2.27 3n5mD1 GLN 346 HG3 -0.01 0.25 0.08 -0.04 2.39 2.68 3n5mD1 GLN 346 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.86 3n5mD1 GLN 346 HE22 -0.01 0.01 0.00 -0.04 7.69 7.64 3n5mD1 GLY 348 HA2 0.01 -0.09 0.15 -0.51 4.01 3.57 3n5mD1 GLY 348 HA3 0.01 0.10 -0.08 -0.51 4.01 3.53 3n5mD1 SER 349 H 0.00 0.60 -0.67 -0.55 8.46 7.85 3n5mD1 SER 349 HA 0.01 0.02 0.47 -0.75 4.49 4.23 3n5mD1 SER 349 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 3n5mD1 SER 349 HB3 0.00 -0.12 0.05 -0.04 3.93 3.82 3n5mD1 LEU 350 H 0.01 0.65 0.29 -0.55 8.37 8.77 3n5mD1 LEU 350 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 3n5mD1 LEU 350 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 3n5mD1 LEU 350 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 3n5mD1 LEU 350 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 3n5mD1 LEU 350 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3n5mD1 LEU 350 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3n5mD1 LEU 351 H 0.01 0.25 -0.35 -0.55 8.37 7.74 3n5mD1 LEU 351 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 3n5mD1 LEU 351 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 3n5mD1 LEU 351 HB3 0.01 0.24 0.04 -0.04 1.64 1.88 3n5mD1 LEU 351 HG -0.00 0.02 -0.31 -0.04 1.64 1.31 3n5mD1 LEU 351 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 3n5mD1 LEU 351 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 3n5mD1 LEU 352 H 0.01 0.64 -0.19 -0.55 8.37 8.28 3n5mD1 LEU 352 HA -0.00 0.01 0.45 -0.75 4.35 4.06 3n5mD1 LEU 352 HB2 0.01 0.17 0.05 -0.04 1.64 1.83 3n5mD1 LEU 352 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 3n5mD1 LEU 352 HG 0.00 -0.06 -0.14 -0.04 1.64 1.40 3n5mD1 LEU 352 HD13 0.00 0.00 -0.28 -0.04 0.93 0.61 3n5mD1 LEU 352 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3n5mD1 GLU 353 H 0.01 0.80 -0.03 -0.55 8.60 8.83 3n5mD1 GLU 353 HA 0.00 0.02 0.38 -0.75 4.29 3.94 3n5mD1 GLU 353 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3n5mD1 GLU 353 HB3 0.01 0.17 0.19 -0.04 1.99 2.31 3n5mD1 GLU 353 HG2 0.01 0.04 -0.42 -0.04 2.34 1.92 3n5mD1 GLU 353 HG3 0.01 -0.06 -0.06 -0.04 2.34 2.19 3n5mD1 GLN 354 H 0.00 0.67 -0.13 -0.55 8.47 8.47 3n5mD1 GLN 354 HA 0.00 -0.01 0.47 -0.75 4.36 4.07 3n5mD1 GLN 354 HB2 0.01 0.31 0.15 -0.04 2.15 2.58 3n5mD1 GLN 354 HB3 0.00 -0.03 -0.08 -0.04 2.02 1.87 3n5mD1 GLN 354 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 3n5mD1 GLN 354 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 3n5mD1 GLN 354 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 3n5mD1 GLN 354 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 3n5mD1 LEU 355 H -0.00 0.56 -0.24 -0.55 8.37 8.14 3n5mD1 LEU 355 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 3n5mD1 LEU 355 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 3n5mD1 LEU 355 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 3n5mD1 LEU 355 HG -0.01 0.03 0.03 -0.04 1.64 1.64 3n5mD1 LEU 355 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 3n5mD1 LEU 355 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3n5mD1 LYS 356 H -0.00 0.53 -0.20 -0.55 8.42 8.19 3n5mD1 LYS 356 HA -0.00 -0.00 0.43 -0.75 4.32 3.99 3n5mD1 LYS 356 HB2 0.00 0.15 0.14 -0.04 1.87 2.12 3n5mD1 LYS 356 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 3n5mD1 LYS 356 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 3n5mD1 LYS 356 HG3 -0.01 0.06 0.06 -0.04 1.46 1.54 3n5mD1 LYS 356 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 3n5mD1 LYS 356 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 3n5mD1 LYS 356 HE2 -0.00 -0.03 0.07 -0.04 2.99 2.98 3n5mD1 LYS 356 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.01 3n5mD1 GLU 357 H 0.00 0.38 -0.25 -0.55 8.60 8.19 3n5mD1 GLU 357 HA 0.01 -0.01 0.45 -0.75 4.29 3.98 3n5mD1 GLU 357 HB2 0.01 0.18 0.21 -0.04 2.09 2.45 3n5mD1 GLU 357 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 3n5mD1 GLU 357 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 3n5mD1 GLU 357 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3n5mD1 GLU 358 H 0.00 0.67 -0.05 -0.55 8.60 8.68 3n5mD1 GLU 358 HA 0.01 0.07 0.69 -0.75 4.29 4.31 3n5mD1 GLU 358 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 3n5mD1 GLU 358 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 3n5mD1 GLU 358 HG2 0.00 0.13 0.05 -0.04 2.34 2.48 3n5mD1 GLU 358 HG3 -0.00 -0.07 -0.06 -0.04 2.34 2.17 3n5mD1 ILE 359 H 0.00 0.65 0.08 -0.55 8.25 8.43 3n5mD1 ILE 359 HA 0.05 0.22 1.02 -0.75 4.18 4.72 3n5mD1 ILE 359 HB -0.01 -0.04 0.10 -0.04 1.89 1.89 3n5mD1 ILE 359 HG12 -0.02 0.22 0.02 -0.04 1.49 1.67 3n5mD1 ILE 359 HG13 -0.02 -0.02 -0.33 -0.04 1.21 0.80 3n5mD1 ILE 359 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 3n5mD1 ILE 359 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 3n5mD1 GLY 360 H 0.01 0.36 0.01 -0.55 8.43 8.27 3n5mD1 GLY 360 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 3n5mD1 GLY 360 HA3 0.01 0.15 0.40 -0.51 4.01 4.07 3n5mD1 GLU 361 H 0.03 0.11 -0.39 -0.55 8.60 7.81 3n5mD1 GLU 361 HA 0.02 0.00 0.46 -0.75 4.29 4.02 3n5mD1 GLU 361 HB2 0.01 0.00 0.07 -0.04 2.09 2.12 3n5mD1 GLU 361 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 3n5mD1 GLU 361 HG2 0.01 0.03 -0.42 -0.04 2.34 1.91 3n5mD1 GLU 361 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.15 3n5mD1 HIS 362 H 0.12 0.56 -0.37 -0.55 8.41 8.17 3n5mD1 HIS 362 HA -0.00 0.06 0.46 -0.75 4.63 4.39 3n5mD1 HIS 362 HB2 -0.01 0.05 0.17 -0.04 3.26 3.43 3n5mD1 HIS 362 HB3 -0.01 0.01 0.11 -0.04 3.20 3.26 3n5mD1 HIS 362 HD2 -0.01 0.09 0.04 -0.04 6.97 7.05 3n5mD1 HIS 362 HE1 -0.01 -0.10 -0.05 -0.04 7.75 7.55 3n5mD1 PRO 363 HA 0.02 0.12 0.29 -0.51 4.44 4.36 3n5mD1 PRO 363 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.25 3n5mD1 PRO 363 HB3 -0.04 -0.00 0.14 -0.04 2.02 2.07 3n5mD1 PRO 363 HG2 -0.21 0.02 0.06 -0.04 2.03 1.86 3n5mD1 PRO 363 HG3 -0.17 0.01 0.09 -0.04 2.03 1.93 3n5mD1 PRO 363 HD2 -0.93 0.11 0.24 -0.04 3.68 3.06 3n5mD1 PRO 363 HD3 -0.22 0.17 0.24 -0.04 3.65 3.80 3n5mD1 LEU 364 H 0.64 0.08 -0.47 -0.55 8.37 8.07 3n5mD1 LEU 364 HA 0.09 0.28 0.83 -0.75 4.35 4.79 3n5mD1 LEU 364 HB2 0.11 0.01 -0.04 -0.04 1.64 1.68 3n5mD1 LEU 364 HB3 0.05 -0.00 0.16 -0.04 1.64 1.81 3n5mD1 LEU 364 HG 0.18 -0.05 -0.13 -0.04 1.64 1.60 3n5mD1 LEU 364 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 3n5mD1 LEU 364 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 3n5mD1 VAL 365 H 0.14 0.47 -0.27 -0.55 8.24 8.03 3n5mD1 VAL 365 HA -0.02 0.11 0.84 -0.75 4.13 4.31 3n5mD1 VAL 365 HB 0.04 0.21 0.11 -0.04 2.12 2.44 3n5mD1 VAL 365 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.56 3n5mD1 VAL 365 HG23 -0.09 -0.04 -0.13 -0.04 0.95 0.65 3n5mD1 GLY 366 H -0.01 0.56 0.25 -0.55 8.43 8.69 3n5mD1 GLY 366 HA2 0.08 0.02 0.37 -0.51 4.01 3.97 3n5mD1 GLY 366 HA3 0.07 -0.03 0.21 -0.51 4.01 3.76 3n5mD1 ASP 367 H -0.19 0.33 0.11 -0.55 8.40 8.10 3n5mD1 ASP 367 HA -0.19 0.13 0.67 -0.75 4.63 4.49 3n5mD1 ASP 367 HB2 -1.50 0.10 -0.34 -0.04 2.71 0.92 3n5mD1 ASP 367 HB3 -0.85 -0.08 -0.06 -0.04 2.70 1.67 3n5mD1 ILE 368 H -0.09 0.24 0.16 -0.55 8.25 8.02 3n5mD1 ILE 368 HA -0.06 0.34 1.01 -0.75 4.18 4.71 3n5mD1 ILE 368 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 3n5mD1 ILE 368 HG12 -0.05 0.05 -0.05 -0.04 1.49 1.40 3n5mD1 ILE 368 HG13 -0.05 -0.07 -0.45 -0.04 1.21 0.60 3n5mD1 ILE 368 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 3n5mD1 ILE 368 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 3n5mD1 ARG 369 H -0.02 0.67 0.37 -0.55 8.46 8.93 3n5mD1 ARG 369 HA 0.00 0.11 0.84 -0.75 4.34 4.53 3n5mD1 ARG 369 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 3n5mD1 ARG 369 HB3 -0.02 -0.02 -0.23 -0.04 1.80 1.49 3n5mD1 ARG 369 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 3n5mD1 ARG 369 HG3 0.02 0.08 -0.11 -0.04 1.67 1.62 3n5mD1 ARG 369 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 3n5mD1 ARG 369 HD3 -0.01 -0.12 -0.10 -0.04 3.22 2.95 3n5mD1 GLY 370 H 0.03 0.29 0.29 -0.55 8.43 8.49 3n5mD1 GLY 370 HA2 0.05 0.05 0.41 -0.51 4.01 4.01 3n5mD1 GLY 370 HA3 0.03 0.14 0.71 -0.51 4.01 4.38 3n5mD1 LYS 371 H 0.05 0.58 0.21 -0.55 8.42 8.70 3n5mD1 LYS 371 HA 0.02 -0.00 0.53 -0.75 4.32 4.11 3n5mD1 LYS 371 HB2 0.04 0.02 -0.10 -0.04 1.87 1.79 3n5mD1 LYS 371 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 3n5mD1 LYS 371 HG2 -0.02 0.23 -0.00 -0.04 1.46 1.63 3n5mD1 LYS 371 HG3 -0.01 -0.06 0.12 -0.04 1.46 1.47 3n5mD1 LYS 371 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.52 3n5mD1 LYS 371 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 3n5mD1 LYS 371 HE2 0.07 0.00 -0.04 -0.04 2.99 2.98 3n5mD1 LYS 371 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 3n5mD1 GLY 372 H 0.00 0.05 0.06 -0.55 8.43 7.99 3n5mD1 GLY 372 HA2 0.00 0.12 0.01 -0.51 4.01 3.64 3n5mD1 GLY 372 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 3n5mD1 LEU 373 H 0.03 0.26 0.13 -0.55 8.37 8.25 3n5mD1 LEU 373 HA 0.03 0.02 0.58 -0.75 4.35 4.22 3n5mD1 LEU 373 HB2 0.04 0.01 0.21 -0.04 1.64 1.86 3n5mD1 LEU 373 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 3n5mD1 LEU 373 HG 0.02 0.19 0.10 -0.04 1.64 1.90 3n5mD1 LEU 373 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 3n5mD1 LEU 373 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.78 3n5mD1 LEU 374 H 0.05 0.52 -0.44 -0.55 8.37 7.96 3n5mD1 LEU 374 HA 0.16 0.15 0.77 -0.75 4.35 4.68 3n5mD1 LEU 374 HB2 0.12 0.07 -0.32 -0.04 1.64 1.47 3n5mD1 LEU 374 HB3 0.09 0.16 0.07 -0.04 1.64 1.91 3n5mD1 LEU 374 HG 0.16 -0.03 -0.21 -0.04 1.64 1.52 3n5mD1 LEU 374 HD13 0.34 -0.01 -0.07 -0.04 0.93 1.14 3n5mD1 LEU 374 HD23 0.06 -0.04 -0.14 -0.04 0.89 0.74 3n5mD1 VAL 375 H 0.09 0.59 0.28 -0.55 8.24 8.65 3n5mD1 VAL 375 HA 0.05 0.25 1.19 -0.75 4.13 4.86 3n5mD1 VAL 375 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 3n5mD1 VAL 375 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.71 3n5mD1 VAL 375 HG23 0.02 -0.04 -0.26 -0.04 0.95 0.64 3n5mD1 GLY 376 H 0.03 0.79 0.41 -0.55 8.43 9.11 3n5mD1 GLY 376 HA2 0.04 0.33 1.02 -0.51 4.01 4.88 3n5mD1 GLY 376 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 3n5mD1 ILE 377 H -0.01 0.65 0.21 -0.55 8.25 8.54 3n5mD1 ILE 377 HA -0.06 0.26 1.06 -0.75 4.18 4.69 3n5mD1 ILE 377 HB -0.04 -0.07 0.17 -0.04 1.89 1.91 3n5mD1 ILE 377 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.31 3n5mD1 ILE 377 HG13 -0.03 0.05 -0.27 -0.04 1.21 0.91 3n5mD1 ILE 377 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.67 3n5mD1 ILE 377 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.62 3n5mD1 GLU 378 H -0.11 0.67 0.21 -0.55 8.60 8.82 3n5mD1 GLU 378 HA -0.01 0.08 0.70 -0.75 4.29 4.30 3n5mD1 GLU 378 HB2 -0.08 0.05 -0.01 -0.04 2.09 2.01 3n5mD1 GLU 378 HB3 -0.27 -0.08 0.14 -0.04 1.99 1.74 3n5mD1 GLU 378 HG2 0.10 -0.06 -0.24 -0.04 2.34 2.11 3n5mD1 GLU 378 HG3 0.06 0.10 -0.16 -0.04 2.34 2.30 3n5mD1 LEU 379 H -0.00 0.62 0.41 -0.55 8.37 8.85 3n5mD1 LEU 379 HA -0.01 0.24 1.00 -0.75 4.35 4.82 3n5mD1 LEU 379 HB2 -0.01 -0.01 0.21 -0.04 1.64 1.78 3n5mD1 LEU 379 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.64 3n5mD1 LEU 379 HG -0.04 0.08 0.07 -0.04 1.64 1.71 3n5mD1 LEU 379 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 3n5mD1 LEU 379 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 3n5mD1 VAL 380 H 0.03 0.66 0.27 -0.55 8.24 8.65 3n5mD1 VAL 380 HA 0.02 0.15 0.89 -0.75 4.13 4.44 3n5mD1 VAL 380 HB 0.06 -0.06 -0.21 -0.04 2.12 1.87 3n5mD1 VAL 380 HG13 0.14 0.02 -0.45 -0.04 0.97 0.64 3n5mD1 VAL 380 HG23 0.07 -0.01 -0.40 -0.04 0.95 0.58 3n5mD1 ASN 381 H 0.01 0.68 -0.02 -0.55 8.53 8.65 3n5mD1 ASN 381 HA 0.02 0.06 0.62 -0.75 4.76 4.70 3n5mD1 ASN 381 HB2 -0.00 0.05 0.04 -0.04 2.88 2.92 3n5mD1 ASN 381 HB3 0.00 -0.05 0.01 -0.04 2.79 2.72 3n5mD1 ASN 381 HD21 -0.02 -0.10 0.01 -0.04 7.03 6.89 3n5mD1 ASN 381 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.67 3n5mD1 ASP 382 H 0.03 0.23 -0.16 -0.55 8.40 7.94 3n5mD1 ASP 382 HA 0.03 0.21 0.76 -0.75 4.63 4.88 3n5mD1 ASP 382 HB2 0.01 0.14 -0.23 -0.04 2.71 2.58 3n5mD1 ASP 382 HB3 0.01 -0.11 0.07 -0.04 2.70 2.63 3n5mD1 LYS 383 H 0.04 0.28 0.11 -0.55 8.42 8.29 3n5mD1 LYS 383 HA 0.09 0.13 0.33 -0.75 4.32 4.12 3n5mD1 LYS 383 HB2 0.04 -0.08 0.10 -0.04 1.87 1.89 3n5mD1 LYS 383 HB3 0.06 0.06 0.03 -0.04 1.79 1.89 3n5mD1 LYS 383 HG2 0.07 0.02 -0.17 -0.04 1.46 1.33 3n5mD1 LYS 383 HG3 0.05 0.15 -0.03 -0.04 1.46 1.59 3n5mD1 LYS 383 HD2 0.04 -0.12 -0.01 -0.04 1.69 1.55 3n5mD1 LYS 383 HD3 0.05 -0.01 0.01 -0.04 1.68 1.70 3n5mD1 LYS 383 HE2 0.05 0.51 -0.08 -0.04 2.99 3.42 3n5mD1 LYS 383 HE3 0.06 -0.11 -0.12 -0.04 2.99 2.77 3n5mD1 GLU 384 H 0.03 -0.03 -0.21 -0.55 8.60 7.84 3n5mD1 GLU 384 HA 0.02 0.20 0.50 -0.75 4.29 4.26 3n5mD1 GLU 384 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 3n5mD1 GLU 384 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 3n5mD1 GLU 384 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3n5mD1 GLU 384 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 3n5mD1 THR 385 H 0.01 -0.04 -0.09 -0.55 8.28 7.62 3n5mD1 THR 385 HA -0.00 0.17 0.54 -0.75 4.39 4.35 3n5mD1 THR 385 HB 0.00 0.05 0.06 -0.04 4.32 4.39 3n5mD1 THR 385 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 3n5mD1 LYS 386 H 0.03 0.25 -0.28 -0.55 8.42 7.86 3n5mD1 LYS 386 HA 0.09 0.06 0.18 -0.75 4.32 3.90 3n5mD1 LYS 386 HB2 -0.05 0.20 0.05 -0.04 1.87 2.03 3n5mD1 LYS 386 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.74 3n5mD1 LYS 386 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 3n5mD1 LYS 386 HG3 -0.06 0.04 -0.47 -0.04 1.46 0.93 3n5mD1 LYS 386 HD2 -0.24 -0.01 -0.10 -0.04 1.69 1.30 3n5mD1 LYS 386 HD3 -0.76 -0.09 -0.13 -0.04 1.68 0.65 3n5mD1 LYS 386 HE2 -0.73 0.03 -0.04 -0.04 2.99 2.22 3n5mD1 LYS 386 HE3 -0.14 0.05 -0.03 -0.04 2.99 2.84 3n5mD1 GLU 387 H 0.01 -0.07 -0.24 -0.55 8.60 7.75 3n5mD1 GLU 387 HA -0.04 0.18 0.43 -0.75 4.29 4.10 3n5mD1 GLU 387 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 3n5mD1 GLU 387 HB3 -0.01 -0.19 0.10 -0.04 1.99 1.86 3n5mD1 GLU 387 HG2 -0.06 0.27 -0.09 -0.04 2.34 2.42 3n5mD1 GLU 387 HG3 -0.05 0.01 0.04 -0.04 2.34 2.29 3n5mD1 PRO 388 HA -0.02 0.17 0.55 -0.51 4.44 4.63 3n5mD1 PRO 388 HB2 -0.21 0.02 0.09 -0.04 2.28 2.14 3n5mD1 PRO 388 HB3 -0.14 -0.07 0.16 -0.04 2.02 1.93 3n5mD1 PRO 388 HG2 -0.96 0.17 0.20 -0.04 2.03 1.40 3n5mD1 PRO 388 HG3 -0.34 0.03 0.18 -0.04 2.03 1.86 3n5mD1 PRO 388 HD2 -0.25 -0.01 0.25 -0.04 3.68 3.63 3n5mD1 PRO 388 HD3 -0.15 0.23 0.30 -0.04 3.65 3.99 3n5mD1 ILE 389 H -0.01 0.50 0.18 -0.55 8.25 8.37 3n5mD1 ILE 389 HA -0.01 -0.03 0.25 -0.75 4.18 3.64 3n5mD1 ILE 389 HB -0.00 0.05 -0.43 -0.04 1.89 1.46 3n5mD1 ILE 389 HG12 -0.00 -0.12 0.02 -0.04 1.49 1.35 3n5mD1 ILE 389 HG13 0.01 0.01 -0.12 -0.04 1.21 1.06 3n5mD1 ILE 389 HG23 -0.01 0.05 -0.20 -0.04 0.93 0.72 3n5mD1 ILE 389 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 3n5mD1 ASP 390 H -0.01 0.08 0.11 -0.55 8.40 8.03 3n5mD1 ASP 390 HA -0.02 0.13 0.50 -0.75 4.63 4.48 3n5mD1 ASP 390 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 3n5mD1 ASP 390 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.66 3n5mD1 ASN 391 H -0.01 0.16 0.17 -0.55 8.53 8.30 3n5mD1 ASN 391 HA -0.01 0.19 0.22 -0.75 4.76 4.41 3n5mD1 ASN 391 HB2 -0.00 -0.05 0.15 -0.04 2.88 2.93 3n5mD1 ASN 391 HB3 0.00 0.04 0.01 -0.04 2.79 2.80 3n5mD1 ASN 391 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 3n5mD1 ASN 391 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 3n5mD1 ASP 392 H -0.00 0.03 -0.21 -0.55 8.40 7.67 3n5mD1 ASP 392 HA -0.00 0.09 0.32 -0.75 4.63 4.28 3n5mD1 ASP 392 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.71 3n5mD1 ASP 392 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.65 3n5mD1 LYS 393 H -0.01 0.08 -0.30 -0.55 8.42 7.64 3n5mD1 LYS 393 HA -0.00 0.11 0.56 -0.75 4.32 4.23 3n5mD1 LYS 393 HB2 -0.01 0.09 0.04 -0.04 1.87 1.95 3n5mD1 LYS 393 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.78 3n5mD1 LYS 393 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 3n5mD1 LYS 393 HG3 -0.00 -0.13 0.03 -0.04 1.46 1.32 3n5mD1 LYS 393 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 3n5mD1 LYS 393 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 3n5mD1 LYS 393 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 3n5mD1 LYS 393 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3n5mD1 ILE 394 H -0.01 0.38 -0.14 -0.55 8.25 7.93 3n5mD1 ILE 394 HA -0.03 0.09 0.52 -0.75 4.18 4.01 3n5mD1 ILE 394 HB -0.01 0.01 0.01 -0.04 1.89 1.85 3n5mD1 ILE 394 HG12 -0.02 -0.03 -0.20 -0.04 1.49 1.20 3n5mD1 ILE 394 HG13 -0.03 -0.01 0.00 -0.04 1.21 1.13 3n5mD1 ILE 394 HG23 -0.01 0.06 -0.03 -0.04 0.93 0.91 3n5mD1 ILE 394 HD13 -0.01 0.08 -0.34 -0.04 0.88 0.57 3n5mD1 ALA 395 H -0.01 0.61 -0.11 -0.55 8.40 8.34 3n5mD1 ALA 395 HA -0.01 0.03 0.43 -0.75 4.34 4.03 3n5mD1 ALA 395 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3n5mD1 SER 396 H -0.01 0.41 -0.31 -0.55 8.46 8.00 3n5mD1 SER 396 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 3n5mD1 SER 396 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.94 3n5mD1 SER 396 HB3 -0.01 0.05 0.13 -0.04 3.93 4.07 3n5mD1 VAL 397 H -0.02 0.32 -0.33 -0.55 8.24 7.66 3n5mD1 VAL 397 HA -0.03 0.10 0.58 -0.75 4.13 4.03 3n5mD1 VAL 397 HB -0.04 0.11 0.16 -0.04 2.12 2.31 3n5mD1 VAL 397 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3n5mD1 VAL 397 HG23 -0.05 0.07 0.01 -0.04 0.95 0.94 3n5mD1 VAL 398 H -0.03 0.47 -0.06 -0.55 8.24 8.08 3n5mD1 VAL 398 HA -0.04 0.04 0.44 -0.75 4.13 3.81 3n5mD1 VAL 398 HB -0.03 0.05 0.14 -0.04 2.12 2.24 3n5mD1 VAL 398 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.86 3n5mD1 VAL 398 HG23 -0.04 0.04 -0.07 -0.04 0.95 0.85 3n5mD1 ASN 399 H -0.02 0.54 -0.16 -0.55 8.53 8.35 3n5mD1 ASN 399 HA -0.01 0.01 0.45 -0.75 4.76 4.45 3n5mD1 ASN 399 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 3n5mD1 ASN 399 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 3n5mD1 ASN 399 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.83 3n5mD1 ASN 399 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 3n5mD1 ALA 400 H -0.01 0.54 -0.17 -0.55 8.40 8.21 3n5mD1 ALA 400 HA 0.00 -0.04 0.41 -0.75 4.34 3.95 3n5mD1 ALA 400 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 3n5mD1 CYS 401 H -0.02 0.55 -0.19 -0.55 8.50 8.29 3n5mD1 CYS 401 HA -0.03 0.03 0.40 -0.75 4.58 4.23 3n5mD1 CYS 401 HB2 -0.03 0.13 0.20 -0.04 2.97 3.23 3n5mD1 CYS 401 HB3 -0.04 -0.06 0.00 -0.04 2.97 2.84 3n5mD1 LYS 402 H 0.01 0.42 -0.14 -0.55 8.42 8.16 3n5mD1 LYS 402 HA 0.14 0.03 0.30 -0.75 4.32 4.02 3n5mD1 LYS 402 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 3n5mD1 LYS 402 HB3 0.03 0.10 0.15 -0.04 1.79 2.02 3n5mD1 LYS 402 HG2 0.20 -0.04 -0.16 -0.04 1.46 1.42 3n5mD1 LYS 402 HG3 -0.11 -0.07 -0.04 -0.04 1.46 1.20 3n5mD1 LYS 402 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.61 3n5mD1 LYS 402 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 3n5mD1 LYS 402 HE2 -0.19 -0.06 -0.07 -0.04 2.99 2.63 3n5mD1 LYS 402 HE3 -0.35 -0.04 -0.05 -0.04 2.99 2.51 3n5mD1 GLU 403 H 0.05 0.51 -0.18 -0.55 8.60 8.44 3n5mD1 GLU 403 HA 0.08 -0.04 0.38 -0.75 4.29 3.95 3n5mD1 GLU 403 HB2 0.03 0.20 0.17 -0.04 2.09 2.44 3n5mD1 GLU 403 HB3 0.03 -0.07 0.00 -0.04 1.99 1.91 3n5mD1 GLU 403 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 3n5mD1 GLU 403 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3n5mD1 LYS 404 H 0.05 0.39 -0.44 -0.55 8.42 7.87 3n5mD1 LYS 404 HA 0.06 0.06 0.68 -0.75 4.32 4.37 3n5mD1 LYS 404 HB2 -0.00 0.12 0.15 -0.04 1.87 2.09 3n5mD1 LYS 404 HB3 0.02 -0.10 0.20 -0.04 1.79 1.86 3n5mD1 LYS 404 HG2 0.01 0.18 0.02 -0.04 1.46 1.63 3n5mD1 LYS 404 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.37 3n5mD1 LYS 404 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 3n5mD1 LYS 404 HD3 0.03 0.05 -0.34 -0.04 1.68 1.37 3n5mD1 LYS 404 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 3n5mD1 LYS 404 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3n5mD1 GLY 405 H 0.14 0.50 -0.47 -0.55 8.43 8.06 3n5mD1 GLY 405 HA2 0.09 0.04 0.40 -0.51 4.01 4.03 3n5mD1 GLY 405 HA3 0.25 0.04 0.62 -0.51 4.01 4.41 3n5mD1 LEU 406 H 0.15 0.68 -0.07 -0.55 8.37 8.58 3n5mD1 LEU 406 HA 0.10 0.13 1.04 -0.75 4.35 4.86 3n5mD1 LEU 406 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.50 3n5mD1 LEU 406 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 3n5mD1 LEU 406 HG -0.05 -0.05 -0.63 -0.04 1.64 0.87 3n5mD1 LEU 406 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 3n5mD1 LEU 406 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.69 3n5mD1 ILE 407 H -0.02 0.67 0.23 -0.55 8.25 8.57 3n5mD1 ILE 407 HA -0.07 0.17 0.89 -0.75 4.18 4.41 3n5mD1 ILE 407 HB -0.10 -0.12 0.26 -0.04 1.89 1.89 3n5mD1 ILE 407 HG12 -0.26 0.06 -0.04 -0.04 1.49 1.21 3n5mD1 ILE 407 HG13 -0.13 -0.04 -0.20 -0.04 1.21 0.80 3n5mD1 ILE 407 HG23 -0.13 0.01 -0.18 -0.04 0.93 0.58 3n5mD1 ILE 407 HD13 -0.25 -0.02 -0.09 -0.04 0.88 0.48 3n5mD1 ILE 408 H -0.08 0.29 0.17 -0.55 8.25 8.08 3n5mD1 ILE 408 HA -0.12 0.15 0.91 -0.75 4.18 4.37 3n5mD1 ILE 408 HB -0.08 -0.03 -0.09 -0.04 1.89 1.65 3n5mD1 ILE 408 HG12 -0.08 0.14 0.01 -0.04 1.49 1.52 3n5mD1 ILE 408 HG13 -0.09 0.07 0.08 -0.04 1.21 1.22 3n5mD1 ILE 408 HG23 -0.06 0.01 -0.03 -0.04 0.93 0.82 3n5mD1 ILE 408 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 3n5mD1 GLY 409 H -0.16 0.56 0.28 -0.55 8.43 8.55 3n5mD1 GLY 409 HA2 -0.12 0.14 0.76 -0.51 4.01 4.27 3n5mD1 GLY 409 HA3 -0.22 0.03 0.33 -0.51 4.01 3.63 3n5mD1 ARG 410 H -0.04 0.30 0.24 -0.55 8.46 8.41 3n5mD1 ARG 410 HA 0.00 0.32 0.83 -0.75 4.34 4.74 3n5mD1 ARG 410 HB2 -0.02 0.07 -0.27 -0.04 1.90 1.64 3n5mD1 ARG 410 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.69 3n5mD1 ARG 410 HG2 0.02 -0.03 -0.29 -0.04 1.67 1.33 3n5mD1 ARG 410 HG3 0.00 0.04 -0.20 -0.04 1.67 1.47 3n5mD1 ARG 410 HD2 -0.01 -0.00 -0.18 -0.04 3.22 2.99 3n5mD1 ARG 410 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.02 3n5mD1 ASN 411 H 0.05 0.45 0.10 -0.55 8.53 8.59 3n5mD1 ASN 411 HA 0.10 0.18 0.63 -0.75 4.76 4.91 3n5mD1 ASN 411 HB2 0.08 0.13 0.04 -0.04 2.88 3.10 3n5mD1 ASN 411 HB3 0.11 -0.02 -0.08 -0.04 2.79 2.76 3n5mD1 ASN 411 HD21 0.10 0.07 0.30 -0.04 7.03 7.45 3n5mD1 ASN 411 HD22 0.08 0.54 0.16 -0.04 7.74 8.48 3n5mD1 GLY 412 H 0.04 0.33 -0.44 -0.55 8.43 7.82 3n5mD1 GLY 412 HA2 0.04 0.04 0.23 -0.51 4.01 3.81 3n5mD1 GLY 412 HA3 0.03 0.02 0.16 -0.51 4.01 3.71 3n5mD1 THR 414 HA 0.06 -0.09 0.28 -0.75 4.39 3.89 3n5mD1 THR 414 HB 0.05 -0.06 -0.12 -0.04 4.32 4.15 3n5mD1 THR 414 HG23 0.02 0.07 -0.32 -0.04 1.22 0.95 3n5mD1 THR 415 H 0.08 0.35 0.07 -0.55 8.28 8.23 3n5mD1 THR 415 HA 0.05 -0.00 1.01 -0.75 4.39 4.70 3n5mD1 THR 415 HB 0.09 0.07 0.07 -0.04 4.32 4.51 3n5mD1 THR 415 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.12 3n5mD1 ALA 416 H 0.05 0.11 0.14 -0.55 8.40 8.14 3n5mD1 ALA 416 HA 0.05 0.02 0.34 -0.75 4.34 4.01 3n5mD1 ALA 416 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3n5mD1 GLY 417 H 0.04 0.12 0.24 -0.55 8.43 8.27 3n5mD1 GLY 417 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.81 3n5mD1 GLY 417 HA3 -0.02 0.13 0.45 -0.51 4.01 4.05 3n5mD1 TYR 418 H 0.19 0.42 -0.48 -0.55 8.29 7.87 3n5mD1 TYR 418 HA 0.02 0.19 0.94 -0.75 4.56 4.96 3n5mD1 TYR 418 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 3n5mD1 TYR 418 HB3 0.03 0.00 0.22 -0.04 2.98 3.19 3n5mD1 TYR 418 HD2 0.02 0.11 -0.07 -0.04 7.15 7.17 3n5mD1 TYR 418 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 3n5mD1 ASN 419 H 0.05 -0.00 -0.06 -0.55 8.53 7.98 3n5mD1 ASN 419 HA 0.07 0.33 0.84 -0.75 4.76 5.24 3n5mD1 ASN 419 HB2 0.03 -0.09 0.15 -0.04 2.88 2.93 3n5mD1 ASN 419 HB3 0.04 0.02 -0.09 -0.04 2.79 2.72 3n5mD1 ASN 419 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 3n5mD1 ASN 419 HD22 0.04 -0.04 0.06 -0.04 7.74 7.75 3n5mD1 ASN 420 H 0.07 0.49 -0.40 -0.55 8.53 8.15 3n5mD1 ASN 420 HA 0.01 0.15 0.60 -0.75 4.76 4.76 3n5mD1 ASN 420 HB2 0.01 0.13 0.31 -0.04 2.88 3.29 3n5mD1 ASN 420 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.71 3n5mD1 ASN 420 HD21 0.13 0.01 -0.04 -0.04 7.03 7.10 3n5mD1 ASN 420 HD22 0.06 0.32 0.06 -0.04 7.74 8.14 3n5mD1 ILE 421 H 0.05 0.12 -0.16 -0.55 8.25 7.70 3n5mD1 ILE 421 HA 0.01 0.24 1.02 -0.75 4.18 4.70 3n5mD1 ILE 421 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 3n5mD1 ILE 421 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.34 3n5mD1 ILE 421 HG13 0.08 -0.15 -0.05 -0.04 1.21 1.05 3n5mD1 ILE 421 HG23 0.04 0.07 -0.32 -0.04 0.93 0.68 3n5mD1 ILE 421 HD13 0.09 0.09 0.06 -0.04 0.88 1.08 3n5mD1 LEU 422 H -0.01 0.52 0.34 -0.55 8.37 8.67 3n5mD1 LEU 422 HA -0.02 0.21 0.83 -0.75 4.35 4.61 3n5mD1 LEU 422 HB2 -0.04 -0.04 0.19 -0.04 1.64 1.71 3n5mD1 LEU 422 HB3 -0.05 0.03 0.00 -0.04 1.64 1.59 3n5mD1 LEU 422 HG -0.04 -0.02 0.05 -0.04 1.64 1.60 3n5mD1 LEU 422 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3n5mD1 LEU 422 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 3n5mD1 THR 423 H -0.05 0.60 0.02 -0.55 8.28 8.30 3n5mD1 THR 423 HA 0.02 0.39 1.09 -0.75 4.39 5.13 3n5mD1 THR 423 HB -0.02 0.04 -0.17 -0.04 4.32 4.12 3n5mD1 THR 423 HG23 0.23 0.02 -0.38 -0.04 1.22 1.05 3n5mD1 LEU 424 H -0.02 0.69 0.26 -0.55 8.37 8.75 3n5mD1 LEU 424 HA -0.15 0.18 0.80 -0.75 4.35 4.43 3n5mD1 LEU 424 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 3n5mD1 LEU 424 HB3 -0.05 0.04 0.02 -0.04 1.64 1.60 3n5mD1 LEU 424 HG -0.06 -0.05 -0.31 -0.04 1.64 1.18 3n5mD1 LEU 424 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3n5mD1 LEU 424 HD23 -0.08 0.00 0.06 -0.04 0.89 0.83 3n5mD1 ALA 425 H -0.22 0.34 0.02 -0.55 8.40 7.99 3n5mD1 ALA 425 HA 0.02 0.35 0.44 -0.75 4.34 4.40 3n5mD1 ALA 425 HB3 0.07 -0.05 0.16 -0.04 1.41 1.54 3n5mD1 PRO 426 HA -0.05 0.18 0.11 -0.51 4.44 4.17 3n5mD1 PRO 426 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 3n5mD1 PRO 426 HB3 -0.06 -0.08 0.02 -0.04 2.02 1.87 3n5mD1 PRO 426 HG2 -0.00 0.07 -0.06 -0.04 2.03 1.99 3n5mD1 PRO 426 HG3 -0.02 -0.06 -0.05 -0.04 2.03 1.86 3n5mD1 PRO 426 HD2 0.00 0.20 -0.13 -0.04 3.68 3.72 3n5mD1 PRO 426 HD3 -0.04 0.02 -0.17 -0.04 3.65 3.42 3n5mD1 PRO 427 HA 0.00 0.11 0.46 -0.51 4.44 4.51 3n5mD1 PRO 427 HB2 0.02 -0.16 -0.03 -0.04 2.28 2.07 3n5mD1 PRO 427 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 3n5mD1 PRO 427 HG2 0.06 -0.08 0.19 -0.04 2.03 2.16 3n5mD1 PRO 427 HG3 -0.02 0.06 0.14 -0.04 2.03 2.17 3n5mD1 PRO 427 HD2 -0.03 -0.04 0.22 -0.04 3.68 3.79 3n5mD1 PRO 427 HD3 -0.02 0.43 0.23 -0.04 3.65 4.24 3n5mD1 LEU 428 H 0.02 0.60 0.32 -0.55 8.37 8.76 3n5mD1 LEU 428 HA 0.02 0.14 0.20 -0.75 4.35 3.96 3n5mD1 LEU 428 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 3n5mD1 LEU 428 HB3 0.03 0.05 0.11 -0.04 1.64 1.78 3n5mD1 LEU 428 HG 0.04 0.03 0.18 -0.04 1.64 1.84 3n5mD1 LEU 428 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 3n5mD1 LEU 428 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 3n5mD1 VAL 429 H 0.02 0.05 -0.48 -0.55 8.24 7.29 3n5mD1 VAL 429 HA 0.03 0.13 0.52 -0.75 4.13 4.06 3n5mD1 VAL 429 HB 0.05 -0.08 0.07 -0.04 2.12 2.11 3n5mD1 VAL 429 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 3n5mD1 VAL 429 HG23 0.05 -0.03 -0.26 -0.04 0.95 0.67 3n5mD1 ILE 430 H 0.02 0.52 -0.47 -0.55 8.25 7.78 3n5mD1 ILE 430 HA 0.04 -0.15 0.23 -0.75 4.18 3.54 3n5mD1 ILE 430 HB 0.00 0.14 0.02 -0.04 1.89 2.01 3n5mD1 ILE 430 HG12 0.03 0.09 -0.14 -0.04 1.49 1.43 3n5mD1 ILE 430 HG13 0.01 -0.18 0.03 -0.04 1.21 1.03 3n5mD1 ILE 430 HG23 0.01 0.02 -0.17 -0.04 0.93 0.76 3n5mD1 ILE 430 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3n5mD1 SER 431 H 0.07 -0.04 0.19 -0.55 8.46 8.13 3n5mD1 SER 431 HA 0.04 0.31 0.70 -0.75 4.49 4.80 3n5mD1 SER 431 HB2 0.05 -0.01 0.18 -0.04 3.95 4.12 3n5mD1 SER 431 HB3 0.07 0.17 0.11 -0.04 3.93 4.24 3n5mD1 SER 432 H 0.04 0.22 0.17 -0.55 8.46 8.34 3n5mD1 SER 432 HA 0.04 0.17 0.43 -0.75 4.49 4.37 3n5mD1 SER 432 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 3n5mD1 SER 432 HB3 0.03 0.04 0.01 -0.04 3.93 3.98 3n5mD1 GLU 433 H 0.06 0.08 -0.15 -0.55 8.60 8.05 3n5mD1 GLU 433 HA 0.07 0.13 0.42 -0.75 4.29 4.16 3n5mD1 GLU 433 HB2 0.05 0.03 0.07 -0.04 2.09 2.20 3n5mD1 GLU 433 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 3n5mD1 GLU 433 HG2 0.10 0.02 -0.22 -0.04 2.34 2.20 3n5mD1 GLU 433 HG3 0.08 0.02 0.02 -0.04 2.34 2.43 3n5mD1 GLU 434 H 0.10 0.05 -0.24 -0.55 8.60 7.97 3n5mD1 GLU 434 HA 0.22 0.10 0.53 -0.75 4.29 4.39 3n5mD1 GLU 434 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 3n5mD1 GLU 434 HB3 0.04 0.08 0.03 -0.04 1.99 2.11 3n5mD1 GLU 434 HG2 0.42 0.07 0.03 -0.04 2.34 2.82 3n5mD1 GLU 434 HG3 0.22 -0.08 0.01 -0.04 2.34 2.44 3n5mD1 ILE 435 H 0.07 0.44 -0.26 -0.55 8.25 7.95 3n5mD1 ILE 435 HA 0.04 0.06 0.41 -0.75 4.18 3.94 3n5mD1 ILE 435 HB 0.04 0.14 0.10 -0.04 1.89 2.13 3n5mD1 ILE 435 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 3n5mD1 ILE 435 HG13 0.03 -0.01 -0.19 -0.04 1.21 0.99 3n5mD1 ILE 435 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.67 3n5mD1 ILE 435 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 3n5mD1 ALA 436 H 0.08 0.39 -0.22 -0.55 8.40 8.10 3n5mD1 ALA 436 HA 0.04 0.04 0.50 -0.75 4.34 4.16 3n5mD1 ALA 436 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 3n5mD1 PHE 437 H 0.24 0.36 -0.23 -0.55 8.34 8.16 3n5mD1 PHE 437 HA 0.05 0.03 0.50 -0.75 4.62 4.44 3n5mD1 PHE 437 HB2 0.14 -0.03 0.12 -0.04 3.15 3.34 3n5mD1 PHE 437 HB3 0.09 0.12 0.20 -0.04 3.06 3.43 3n5mD1 PHE 437 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 3n5mD1 PHE 437 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 3n5mD1 PHE 437 HZ 0.16 0.24 0.05 -0.04 7.32 7.73 3n5mD1 VAL 438 H 0.13 0.57 -0.09 -0.55 8.24 8.30 3n5mD1 VAL 438 HA -0.12 0.02 0.37 -0.75 4.13 3.65 3n5mD1 VAL 438 HB -0.00 0.12 0.17 -0.04 2.12 2.36 3n5mD1 VAL 438 HG13 -0.05 -0.00 -0.18 -0.04 0.97 0.70 3n5mD1 VAL 438 HG23 0.01 0.06 0.00 -0.04 0.95 0.98 3n5mD1 ILE 439 H -0.03 0.58 -0.12 -0.55 8.25 8.13 3n5mD1 ILE 439 HA -0.06 0.04 0.33 -0.75 4.18 3.74 3n5mD1 ILE 439 HB -0.01 0.04 0.10 -0.04 1.89 1.97 3n5mD1 ILE 439 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 3n5mD1 ILE 439 HG13 -0.01 0.11 0.06 -0.04 1.21 1.32 3n5mD1 ILE 439 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3n5mD1 ILE 439 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 3n5mD1 GLY 440 H -0.07 0.64 -0.14 -0.55 8.43 8.31 3n5mD1 GLY 440 HA2 -0.05 -0.01 0.41 -0.51 4.01 3.85 3n5mD1 GLY 440 HA3 -0.07 0.05 0.32 -0.51 4.01 3.79 3n5mD1 THR 441 H -0.31 0.61 -0.19 -0.55 8.28 7.85 3n5mD1 THR 441 HA -0.19 -0.00 0.44 -0.75 4.39 3.88 3n5mD1 THR 441 HB -0.38 0.08 0.14 -0.04 4.32 4.12 3n5mD1 THR 441 HG23 -0.16 -0.02 -0.09 -0.04 1.22 0.91 3n5mD1 LEU 442 H -0.14 0.58 -0.09 -0.55 8.37 8.18 3n5mD1 LEU 442 HA -0.08 -0.00 0.41 -0.75 4.35 3.92 3n5mD1 LEU 442 HB2 -0.08 0.02 0.07 -0.04 1.64 1.60 3n5mD1 LEU 442 HB3 -0.07 0.05 0.12 -0.04 1.64 1.69 3n5mD1 LEU 442 HG -0.07 0.02 -0.26 -0.04 1.64 1.29 3n5mD1 LEU 442 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3n5mD1 LEU 442 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3n5mD1 LYS 443 H -0.06 0.67 -0.10 -0.55 8.42 8.37 3n5mD1 LYS 443 HA -0.03 -0.02 0.33 -0.75 4.32 3.85 3n5mD1 LYS 443 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.85 3n5mD1 LYS 443 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 3n5mD1 LYS 443 HG2 0.00 0.01 -0.21 -0.04 1.46 1.21 3n5mD1 LYS 443 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 3n5mD1 LYS 443 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3n5mD1 LYS 443 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3n5mD1 LYS 443 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 3n5mD1 LYS 443 HE3 0.01 0.15 0.06 -0.04 2.99 3.17 3n5mD1 THR 444 H -0.05 0.44 -0.22 -0.55 8.28 7.90 3n5mD1 THR 444 HA -0.01 -0.02 0.49 -0.75 4.39 4.10 3n5mD1 THR 444 HB -0.05 0.13 0.14 -0.04 4.32 4.49 3n5mD1 THR 444 HG23 -0.02 -0.04 -0.11 -0.04 1.22 1.01 3n5mD1 ALA 445 H -0.05 0.48 -0.18 -0.55 8.40 8.10 3n5mD1 ALA 445 HA -0.02 -0.04 0.32 -0.75 4.34 3.84 3n5mD1 ALA 445 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 3n5mD1 GLU 447 HA 0.10 -0.08 0.31 -0.75 4.29 3.87 3n5mD1 GLU 447 HB2 0.02 0.21 0.05 -0.04 2.09 2.32 3n5mD1 GLU 447 HB3 0.02 -0.14 0.10 -0.04 1.99 1.93 3n5mD1 GLU 447 HG2 0.04 -0.10 0.11 -0.04 2.34 2.36 3n5mD1 GLU 447 HG3 0.03 0.32 0.20 -0.04 2.34 2.85 3n5mD1 ARG 448 H 0.02 0.59 0.71 -0.55 8.46 9.23 3n5mD1 ARG 448 HA 0.02 0.04 0.64 -0.75 4.34 4.28 3n5mD1 ARG 448 HB2 0.01 -0.14 0.15 -0.04 1.90 1.87 3n5mD1 ARG 448 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 3n5mD1 ARG 448 HG2 -0.00 0.80 0.29 -0.04 1.67 2.72 3n5mD1 ARG 448 HG3 -0.00 -0.16 -0.21 -0.04 1.67 1.26 3n5mD1 ARG 448 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3n5mD1 ARG 448 HD3 -0.01 -0.14 -0.10 -0.04 3.22 2.93 3n5mD1 ILE 449 H 0.07 0.25 -0.25 -0.55 8.25 7.78 3n5mD1 ILE 449 HA 0.04 0.19 0.62 -0.75 4.18 4.27 3n5mD1 ILE 449 HB 0.04 -0.07 0.02 -0.04 1.89 1.84 3n5mD1 ILE 449 HG12 -0.02 0.11 -0.11 -0.04 1.49 1.44 3n5mD1 ILE 449 HG13 0.07 -0.02 -0.06 -0.04 1.21 1.16 3n5mD1 ILE 449 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 3n5mD1 ILE 449 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67