============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 9 1.000 77.944 91.690 167.284 -99.200 -91.000 TYR 10 0.840 78.453 83.757 165.933 -99.200 -91.000 TYR 15 0.840 72.793 75.541 169.568 -99.200 -91.000 PHE 22 1.000 77.595 81.479 171.808 -99.200 -91.000 TRP 35 1.040 81.577 100.227 179.112 -99.200 -91.000 TRP6 35 1.020 82.320 100.799 176.936 -99.200 -91.000 HIS 41 0.900 77.716 106.422 173.568 -99.200 -91.000 TYR 43 0.840 75.488 97.039 171.223 -99.200 -91.000 HIS 59 0.900 68.025 100.167 162.679 -99.200 -91.000 HIS 64 0.900 75.829 108.965 165.297 -99.200 -91.000 PHE 71 1.000 84.483 84.910 163.542 -99.200 -91.000 HIS 72 0.900 75.093 86.176 159.966 -99.200 -91.000 TYR 75 0.840 79.126 89.618 152.317 -99.200 -91.000 HIS 99 0.900 83.624 92.331 157.164 -99.200 -91.000 PHE 138 1.000 88.416 62.252 162.027 -99.200 -91.000 TYR 142 0.840 82.184 61.334 162.020 -99.200 -91.000 TRP 150 1.040 87.005 47.027 160.461 -99.200 -91.000 TRP6 150 1.020 87.387 48.151 162.539 -99.200 -91.000 TYR 157 0.840 93.409 54.724 148.524 -99.200 -91.000 TYR 160 0.840 101.266 58.244 151.741 -99.200 -91.000 PHE 186 1.000 103.127 67.605 164.623 -99.200 -91.000 TYR 192 0.840 109.337 82.121 155.093 -99.200 -91.000 HIS 193 0.900 105.398 84.259 147.844 -99.200 -91.000 PHE 210 1.000 111.410 85.116 151.050 -99.200 -91.000 PHE 238 1.000 96.652 79.832 145.565 -99.200 -91.000 HIS 274 0.900 96.871 69.176 139.574 -99.200 -91.000 TYR 278 0.840 89.610 74.178 149.730 -99.200 -91.000 TRP 283 1.040 82.329 77.926 154.038 -99.200 -91.000 TRP6 283 1.020 81.574 75.939 152.965 -99.200 -91.000 HIS 292 0.900 80.256 77.258 148.306 -99.200 -91.000 TRP 294 1.040 84.633 75.305 147.156 -99.200 -91.000 TRP6 294 1.020 85.903 77.026 148.210 -99.200 -91.000 TYR 296 0.840 76.298 69.403 149.249 -99.200 -91.000 HIS 305 0.900 84.945 82.814 159.349 -99.200 -91.000 TYR 317 0.840 85.621 87.818 168.366 -99.200 -91.000 TYR 328 0.840 83.877 107.011 167.738 -99.200 -91.000 PHE 329 1.000 81.780 105.432 173.007 -99.200 -91.000 PHE 334 1.000 90.091 103.161 167.209 -99.200 -91.000 TYR 339 0.840 93.812 103.719 163.560 -99.200 -91.000 TYR 350 0.840 93.460 94.076 154.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n7uG1 ASP 28 HA -0.06 -0.02 0.18 -0.75 4.63 3.97 3n7uG1 ASP 28 HB2 -0.09 0.02 -0.02 -0.04 2.71 2.58 3n7uG1 ASP 28 HB3 -0.06 -0.03 0.06 -0.04 2.70 2.63 3n7uG1 SER 29 H -0.08 0.12 0.09 -0.55 8.46 8.04 3n7uG1 SER 29 HA -0.16 0.03 0.53 -0.75 4.49 4.13 3n7uG1 SER 29 HB2 -0.16 0.00 0.12 -0.04 3.95 3.88 3n7uG1 SER 29 HB3 -0.06 -0.06 0.17 -0.04 3.93 3.93 3n7uG1 LYS 30 H 0.62 0.10 0.20 -0.55 8.42 8.78 3n7uG1 LYS 30 HA -0.03 0.26 0.96 -0.75 4.32 4.76 3n7uG1 LYS 30 HB2 0.03 0.03 0.07 -0.04 1.87 1.97 3n7uG1 LYS 30 HB3 0.16 -0.08 -0.11 -0.04 1.79 1.72 3n7uG1 LYS 30 HG2 0.29 -0.05 -0.06 -0.04 1.46 1.59 3n7uG1 LYS 30 HG3 -0.22 -0.02 0.03 -0.04 1.46 1.21 3n7uG1 LYS 30 HD2 0.01 0.16 -0.32 -0.04 1.69 1.50 3n7uG1 LYS 30 HD3 0.12 -0.02 -0.07 -0.04 1.68 1.67 3n7uG1 LYS 30 HE2 -0.41 -0.06 -0.05 -0.04 2.99 2.43 3n7uG1 LYS 30 HE3 -0.27 0.09 -0.24 -0.04 2.99 2.54 3n7uG1 LYS 31 H 0.70 0.22 0.20 -0.55 8.42 8.98 3n7uG1 LYS 31 HA 0.16 0.12 0.87 -0.75 4.32 4.71 3n7uG1 LYS 31 HB2 0.14 0.05 0.05 -0.04 1.87 2.06 3n7uG1 LYS 31 HB3 0.21 0.08 0.24 -0.04 1.79 2.29 3n7uG1 LYS 31 HG2 -0.02 0.17 -0.16 -0.04 1.46 1.41 3n7uG1 LYS 31 HG3 0.04 -0.13 -0.11 -0.04 1.46 1.22 3n7uG1 LYS 31 HD2 0.02 0.01 -0.13 -0.04 1.69 1.54 3n7uG1 LYS 31 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 3n7uG1 LYS 31 HE2 0.04 0.03 -0.14 -0.04 2.99 2.88 3n7uG1 LYS 31 HE3 -0.11 -0.05 -0.12 -0.04 2.99 2.68 3n7uG1 ILE 32 H 0.16 0.88 0.31 -0.55 8.25 9.05 3n7uG1 ILE 32 HA 0.13 0.18 1.01 -0.75 4.18 4.75 3n7uG1 ILE 32 HB 0.19 0.03 0.10 -0.04 1.89 2.17 3n7uG1 ILE 32 HG12 0.12 0.00 -0.12 -0.04 1.49 1.45 3n7uG1 ILE 32 HG13 0.15 -0.13 -0.45 -0.04 1.21 0.74 3n7uG1 ILE 32 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.85 3n7uG1 ILE 32 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 3n7uG1 VAL 33 H 0.07 0.65 0.39 -0.55 8.24 8.80 3n7uG1 VAL 33 HA -0.01 0.27 1.11 -0.75 4.13 4.75 3n7uG1 VAL 33 HB -0.00 -0.00 0.16 -0.04 2.12 2.24 3n7uG1 VAL 33 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 3n7uG1 VAL 33 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 3n7uG1 GLY 34 H -0.17 0.60 0.29 -0.55 8.43 8.61 3n7uG1 GLY 34 HA2 -0.31 0.28 0.92 -0.51 4.01 4.39 3n7uG1 GLY 34 HA3 -0.44 -0.04 0.31 -0.51 4.01 3.33 3n7uG1 VAL 35 H -0.49 0.74 0.27 -0.55 8.24 8.21 3n7uG1 VAL 35 HA -0.32 0.36 0.99 -0.75 4.13 4.41 3n7uG1 VAL 35 HB -0.15 -0.07 0.24 -0.04 2.12 2.10 3n7uG1 VAL 35 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 3n7uG1 VAL 35 HG23 -0.10 -0.02 -0.14 -0.04 0.95 0.66 3n7uG1 PHE 36 H -0.25 0.31 0.09 -0.55 8.34 7.93 3n7uG1 PHE 36 HA -0.03 0.13 0.72 -0.75 4.62 4.69 3n7uG1 PHE 36 HB2 -0.20 -0.14 -0.30 -0.04 3.15 2.47 3n7uG1 PHE 36 HB3 -0.33 0.27 0.07 -0.04 3.06 3.03 3n7uG1 PHE 36 HD2 -0.07 0.00 -0.20 -0.04 7.28 6.97 3n7uG1 PHE 36 HE2 0.02 0.04 -0.21 -0.04 7.38 7.19 3n7uG1 PHE 36 HZ 0.13 0.03 -0.15 -0.04 7.32 7.28 3n7uG1 TYR 37 H -0.21 0.19 0.13 -0.55 8.29 7.84 3n7uG1 TYR 37 HA -0.51 0.15 0.70 -0.75 4.56 4.15 3n7uG1 TYR 37 HB2 -0.07 0.05 0.02 -0.04 3.06 3.02 3n7uG1 TYR 37 HB3 -0.02 0.09 0.03 -0.04 2.98 3.04 3n7uG1 TYR 37 HD2 0.13 -0.02 -0.24 -0.04 7.15 6.98 3n7uG1 TYR 37 HE2 0.19 -0.05 -0.12 -0.04 6.85 6.83 3n7uG1 LYS 38 H -0.06 0.21 0.21 -0.55 8.42 8.23 3n7uG1 LYS 38 HA -0.00 -0.05 0.63 -0.75 4.32 4.14 3n7uG1 LYS 38 HB2 -0.03 0.03 0.12 -0.04 1.87 1.94 3n7uG1 LYS 38 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 3n7uG1 LYS 38 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 3n7uG1 LYS 38 HG3 0.00 -0.11 0.13 -0.04 1.46 1.44 3n7uG1 LYS 38 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 3n7uG1 LYS 38 HD3 0.01 0.06 0.02 -0.04 1.68 1.74 3n7uG1 LYS 38 HE2 0.00 -0.07 0.05 -0.04 2.99 2.93 3n7uG1 LYS 38 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 3n7uG1 ALA 39 H 0.03 0.01 0.23 -0.55 8.40 8.12 3n7uG1 ALA 39 HA 0.25 0.33 0.89 -0.75 4.34 5.05 3n7uG1 ALA 39 HB3 0.15 0.00 -0.04 -0.04 1.41 1.49 3n7uG1 ASN 40 H 0.06 -0.02 0.10 -0.55 8.53 8.12 3n7uG1 ASN 40 HA 0.03 0.09 0.36 -0.75 4.76 4.49 3n7uG1 ASN 40 HB2 0.09 0.16 -0.08 -0.04 2.88 3.01 3n7uG1 ASN 40 HB3 0.02 0.04 0.21 -0.04 2.79 3.01 3n7uG1 ASN 40 HD21 0.06 0.04 -0.11 -0.04 7.03 6.98 3n7uG1 ASN 40 HD22 0.11 0.08 -0.23 -0.04 7.74 7.66 3n7uG1 GLU 41 H -0.05 0.17 0.24 -0.55 8.60 8.41 3n7uG1 GLU 41 HA -0.04 0.07 0.33 -0.75 4.29 3.89 3n7uG1 GLU 41 HB2 -0.32 0.06 -0.01 -0.04 2.09 1.79 3n7uG1 GLU 41 HB3 -0.11 0.04 0.12 -0.04 1.99 2.00 3n7uG1 GLU 41 HG2 -0.10 0.06 0.07 -0.04 2.34 2.33 3n7uG1 GLU 41 HG3 -0.07 -0.12 0.18 -0.04 2.34 2.29 3n7uG1 TYR 42 H 0.10 0.63 -0.23 -0.55 8.29 8.23 3n7uG1 TYR 42 HA 0.09 0.13 0.56 -0.75 4.56 4.58 3n7uG1 TYR 42 HB2 0.24 0.03 0.09 -0.04 3.06 3.39 3n7uG1 TYR 42 HB3 0.16 -0.03 0.05 -0.04 2.98 3.13 3n7uG1 TYR 42 HD2 0.04 0.08 0.06 -0.04 7.15 7.29 3n7uG1 TYR 42 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 3n7uG1 ALA 43 H 0.17 0.39 -0.39 -0.55 8.40 8.03 3n7uG1 ALA 43 HA 0.18 0.04 0.25 -0.75 4.34 4.05 3n7uG1 ALA 43 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 3n7uG1 THR 44 H 0.08 0.22 -0.33 -0.55 8.28 7.70 3n7uG1 THR 44 HA 0.05 0.15 0.51 -0.75 4.39 4.34 3n7uG1 THR 44 HB 0.02 0.02 0.10 -0.04 4.32 4.42 3n7uG1 THR 44 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 3n7uG1 LYS 45 H 0.16 0.37 -0.47 -0.55 8.42 7.92 3n7uG1 LYS 45 HA 0.05 0.13 0.43 -0.75 4.32 4.17 3n7uG1 LYS 45 HB2 0.13 0.27 0.15 -0.04 1.87 2.38 3n7uG1 LYS 45 HB3 0.05 -0.05 0.09 -0.04 1.79 1.84 3n7uG1 LYS 45 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 3n7uG1 LYS 45 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 3n7uG1 LYS 45 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 3n7uG1 LYS 45 HD3 0.11 -0.02 0.03 -0.04 1.68 1.76 3n7uG1 LYS 45 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.91 3n7uG1 LYS 45 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3n7uG1 ASN 46 H 0.14 0.28 -0.30 -0.55 8.53 8.10 3n7uG1 ASN 46 HA 0.03 0.18 0.57 -0.75 4.76 4.79 3n7uG1 ASN 46 HB2 -0.02 0.11 -0.24 -0.04 2.88 2.70 3n7uG1 ASN 46 HB3 0.08 -0.09 0.03 -0.04 2.79 2.77 3n7uG1 ASN 46 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 3n7uG1 ASN 46 HD22 -0.07 0.04 -0.02 -0.04 7.74 7.64 3n7uG1 PRO 47 HA 0.04 0.17 0.53 -0.51 4.44 4.66 3n7uG1 PRO 47 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 3n7uG1 PRO 47 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 3n7uG1 PRO 47 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 3n7uG1 PRO 47 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 3n7uG1 PRO 47 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 3n7uG1 PRO 47 HD3 0.02 0.21 0.05 -0.04 3.65 3.89 3n7uG1 ASN 48 H 0.03 0.09 -0.31 -0.55 8.53 7.79 3n7uG1 ASN 48 HA -0.01 0.23 0.70 -0.75 4.76 4.93 3n7uG1 ASN 48 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.82 3n7uG1 ASN 48 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.80 3n7uG1 ASN 48 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 3n7uG1 ASN 48 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 3n7uG1 PHE 49 H 0.16 0.45 -0.53 -0.55 8.34 7.86 3n7uG1 PHE 49 HA -0.06 -0.00 0.50 -0.75 4.62 4.31 3n7uG1 PHE 49 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 3n7uG1 PHE 49 HB3 -0.01 0.26 0.22 -0.04 3.06 3.49 3n7uG1 PHE 49 HD2 0.02 0.05 -0.07 -0.04 7.28 7.24 3n7uG1 PHE 49 HE2 0.19 -0.02 -0.23 -0.04 7.38 7.28 3n7uG1 PHE 49 HZ 0.18 0.03 -0.13 -0.04 7.32 7.36 3n7uG1 LEU 50 H 0.01 0.43 0.01 -0.55 8.37 8.28 3n7uG1 LEU 50 HA -0.15 0.12 0.22 -0.75 4.35 3.79 3n7uG1 LEU 50 HB2 -0.17 0.03 -0.11 -0.04 1.64 1.36 3n7uG1 LEU 50 HB3 -0.15 -0.12 -0.12 -0.04 1.64 1.21 3n7uG1 LEU 50 HG -0.07 0.10 -0.17 -0.04 1.64 1.45 3n7uG1 LEU 50 HD13 -0.11 0.05 -0.13 -0.04 0.93 0.69 3n7uG1 LEU 50 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 3n7uG1 GLY 51 H -0.03 0.10 -0.16 -0.55 8.43 7.80 3n7uG1 GLY 51 HA2 -0.23 0.11 0.27 -0.51 4.01 3.65 3n7uG1 GLY 51 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 3n7uG1 CYS 52 H -0.55 0.12 -0.49 -0.55 8.50 7.03 3n7uG1 CYS 52 HA -0.69 0.30 0.68 -0.75 4.58 4.12 3n7uG1 CYS 52 HB2 -0.26 -0.11 0.10 -0.04 2.97 2.66 3n7uG1 CYS 52 HB3 -0.59 0.05 -0.09 -0.04 2.97 2.31 3n7uG1 VAL 53 H -0.11 0.58 0.13 -0.55 8.24 8.29 3n7uG1 VAL 53 HA 0.15 0.12 0.34 -0.75 4.13 3.98 3n7uG1 VAL 53 HB -0.03 -0.20 0.09 -0.04 2.12 1.93 3n7uG1 VAL 53 HG13 -0.03 0.03 -0.27 -0.04 0.97 0.65 3n7uG1 VAL 53 HG23 -0.02 0.01 -0.39 -0.04 0.95 0.51 3n7uG1 GLU 54 H -0.10 -0.05 -0.08 -0.55 8.60 7.83 3n7uG1 GLU 54 HA -0.04 0.12 0.24 -0.75 4.29 3.85 3n7uG1 GLU 54 HB2 -0.10 -0.05 0.05 -0.04 2.09 1.95 3n7uG1 GLU 54 HB3 -0.04 0.12 -0.01 -0.04 1.99 2.01 3n7uG1 GLU 54 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 3n7uG1 GLU 54 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 3n7uG1 ASN 55 H -0.18 -0.01 -0.38 -0.55 8.53 7.42 3n7uG1 ASN 55 HA -0.05 0.19 0.74 -0.75 4.76 4.88 3n7uG1 ASN 55 HB2 -0.23 0.04 0.08 -0.04 2.88 2.73 3n7uG1 ASN 55 HB3 -0.10 -0.03 0.01 -0.04 2.79 2.63 3n7uG1 ASN 55 HD21 -0.07 0.31 0.10 -0.04 7.03 7.33 3n7uG1 ASN 55 HD22 -0.26 0.49 0.14 -0.04 7.74 8.06 3n7uG1 ALA 56 H -0.13 0.41 -0.11 -0.55 8.40 8.02 3n7uG1 ALA 56 HA -0.12 0.11 0.25 -0.75 4.34 3.83 3n7uG1 ALA 56 HB3 0.13 0.05 -0.06 -0.04 1.41 1.49 3n7uG1 LEU 57 H -0.27 0.52 -0.06 -0.55 8.37 8.02 3n7uG1 LEU 57 HA -0.19 0.01 0.23 -0.75 4.35 3.65 3n7uG1 LEU 57 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 3n7uG1 LEU 57 HB3 -0.09 -0.05 0.19 -0.04 1.64 1.66 3n7uG1 LEU 57 HG -0.71 -0.03 -0.37 -0.04 1.64 0.48 3n7uG1 LEU 57 HD13 0.06 0.01 -0.07 -0.04 0.93 0.88 3n7uG1 LEU 57 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.56 3n7uG1 GLY 58 H -0.04 0.47 -0.41 -0.55 8.43 7.91 3n7uG1 GLY 58 HA2 -0.00 0.09 0.29 -0.51 4.01 3.87 3n7uG1 GLY 58 HA3 -0.04 0.04 0.39 -0.51 4.01 3.89 3n7uG1 ILE 59 H 0.09 0.34 -0.39 -0.55 8.25 7.74 3n7uG1 ILE 59 HA 0.09 0.21 0.67 -0.75 4.18 4.39 3n7uG1 ILE 59 HB 0.23 -0.06 0.08 -0.04 1.89 2.11 3n7uG1 ILE 59 HG12 0.11 0.23 0.01 -0.04 1.49 1.80 3n7uG1 ILE 59 HG13 -0.13 -0.04 -0.24 -0.04 1.21 0.75 3n7uG1 ILE 59 HG23 -0.16 0.06 -0.13 -0.04 0.93 0.67 3n7uG1 ILE 59 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 3n7uG1 ARG 60 H 0.19 0.17 -0.23 -0.55 8.46 8.04 3n7uG1 ARG 60 HA 0.31 0.10 0.31 -0.75 4.34 4.30 3n7uG1 ARG 60 HB2 0.31 0.06 0.03 -0.04 1.90 2.27 3n7uG1 ARG 60 HB3 0.16 -0.02 0.07 -0.04 1.80 1.97 3n7uG1 ARG 60 HG2 0.16 -0.01 -0.24 -0.04 1.67 1.54 3n7uG1 ARG 60 HG3 0.33 0.02 0.01 -0.04 1.67 1.99 3n7uG1 ARG 60 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 3n7uG1 ARG 60 HD3 0.08 0.01 -0.02 -0.04 3.22 3.26 3n7uG1 ASP 61 H 0.13 0.14 -0.08 -0.55 8.40 8.05 3n7uG1 ASP 61 HA 0.09 0.06 0.36 -0.75 4.63 4.39 3n7uG1 ASP 61 HB2 0.08 -0.00 0.09 -0.04 2.71 2.84 3n7uG1 ASP 61 HB3 0.11 0.03 0.04 -0.04 2.70 2.84 3n7uG1 TRP 62 H 0.30 0.06 -0.36 -0.55 7.97 7.42 3n7uG1 TRP 62 HA 0.02 0.04 0.34 -0.75 4.62 4.27 3n7uG1 TRP 62 HB2 0.02 -0.03 0.05 -0.04 3.23 3.23 3n7uG1 TRP 62 HB3 0.01 0.09 0.08 -0.04 3.23 3.37 3n7uG1 TRP 62 HD1 0.03 -0.03 -0.01 -0.04 7.22 7.17 3n7uG1 TRP 62 HE1 0.05 -0.00 -0.03 -0.04 10.20 10.17 3n7uG1 TRP 62 HE3 0.02 0.04 -0.08 -0.04 7.59 7.53 3n7uG1 TRP 62 HZ2 0.11 -0.01 -0.04 -0.04 7.44 7.47 3n7uG1 TRP 62 HZ3 0.07 -0.02 -0.07 -0.04 7.13 7.06 3n7uG1 TRP 62 HH2 0.08 -0.02 -0.13 -0.04 7.19 7.07 3n7uG1 LEU 63 H 0.22 0.52 -0.06 -0.55 8.37 8.50 3n7uG1 LEU 63 HA -0.21 0.06 0.45 -0.75 4.35 3.90 3n7uG1 LEU 63 HB2 -0.05 0.04 0.08 -0.04 1.64 1.66 3n7uG1 LEU 63 HB3 0.01 -0.03 -0.14 -0.04 1.64 1.44 3n7uG1 LEU 63 HG 0.24 0.04 0.00 -0.04 1.64 1.89 3n7uG1 LEU 63 HD13 -0.70 -0.02 -0.13 -0.04 0.93 0.05 3n7uG1 LEU 63 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.95 3n7uG1 GLU 64 H 0.05 0.59 0.01 -0.55 8.60 8.71 3n7uG1 GLU 64 HA -0.00 0.32 0.39 -0.75 4.29 4.24 3n7uG1 GLU 64 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 3n7uG1 GLU 64 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3n7uG1 GLU 64 HG2 0.09 0.07 0.10 -0.04 2.34 2.56 3n7uG1 GLU 64 HG3 0.14 0.01 0.07 -0.04 2.34 2.51 3n7uG1 SER 65 H -0.04 0.62 -0.13 -0.55 8.46 8.37 3n7uG1 SER 65 HA -0.06 0.00 0.47 -0.75 4.49 4.15 3n7uG1 SER 65 HB2 -0.07 0.10 0.06 -0.04 3.95 4.00 3n7uG1 SER 65 HB3 -0.05 -0.07 0.07 -0.04 3.93 3.84 3n7uG1 GLN 66 H -0.23 0.35 -0.49 -0.55 8.47 7.56 3n7uG1 GLN 66 HA -0.25 0.11 0.71 -0.75 4.36 4.17 3n7uG1 GLN 66 HB2 -0.43 0.10 0.11 -0.04 2.15 1.89 3n7uG1 GLN 66 HB3 -0.46 -0.04 0.18 -0.04 2.02 1.66 3n7uG1 GLN 66 HG2 -0.32 -0.06 0.00 -0.04 2.40 1.98 3n7uG1 GLN 66 HG3 -0.47 0.13 0.02 -0.04 2.39 2.03 3n7uG1 GLN 66 HE21 -2.59 -0.11 -0.09 -0.04 6.97 4.13 3n7uG1 GLN 66 HE22 -1.68 0.37 -0.05 -0.04 7.69 6.28 3n7uG1 GLY 67 H -0.20 0.44 -0.35 -0.55 8.43 7.76 3n7uG1 GLY 67 HA2 -0.16 0.00 0.30 -0.51 4.01 3.64 3n7uG1 GLY 67 HA3 -0.29 0.08 0.57 -0.51 4.01 3.85 3n7uG1 HIS 68 H -0.29 0.33 -0.06 -0.55 8.41 7.85 3n7uG1 HIS 68 HA -0.07 0.14 0.86 -0.75 4.63 4.81 3n7uG1 HIS 68 HB2 -0.10 -0.07 -0.08 -0.04 3.26 2.97 3n7uG1 HIS 68 HB3 -0.01 0.04 0.06 -0.04 3.20 3.25 3n7uG1 HIS 68 HD2 -0.59 0.01 0.03 -0.04 6.97 6.38 3n7uG1 HIS 68 HE1 -0.53 0.27 0.05 -0.04 7.75 7.50 3n7uG1 GLN 69 H 0.14 0.79 0.42 -0.55 8.47 9.27 3n7uG1 GLN 69 HA 0.09 0.14 0.91 -0.75 4.36 4.74 3n7uG1 GLN 69 HB2 0.06 0.05 0.04 -0.04 2.15 2.26 3n7uG1 GLN 69 HB3 0.09 0.00 0.21 -0.04 2.02 2.28 3n7uG1 GLN 69 HG2 0.05 -0.03 -0.32 -0.04 2.40 2.06 3n7uG1 GLN 69 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.38 3n7uG1 GLN 69 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.90 3n7uG1 GLN 69 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 3n7uG1 TYR 70 H 0.17 0.20 0.09 -0.55 8.29 8.19 3n7uG1 TYR 70 HA 0.05 0.32 0.96 -0.75 4.56 5.14 3n7uG1 TYR 70 HB2 0.09 0.02 -0.18 -0.04 3.06 2.95 3n7uG1 TYR 70 HB3 0.06 -0.04 0.14 -0.04 2.98 3.09 3n7uG1 TYR 70 HD2 0.08 0.05 -0.07 -0.04 7.15 7.17 3n7uG1 TYR 70 HE2 0.13 -0.03 -0.18 -0.04 6.85 6.73 3n7uG1 ILE 71 H 0.03 0.77 0.35 -0.55 8.25 8.86 3n7uG1 ILE 71 HA -0.15 0.15 1.02 -0.75 4.18 4.45 3n7uG1 ILE 71 HB -0.27 0.02 0.12 -0.04 1.89 1.73 3n7uG1 ILE 71 HG12 -0.12 0.03 -0.06 -0.04 1.49 1.30 3n7uG1 ILE 71 HG13 -0.10 -0.04 -0.27 -0.04 1.21 0.76 3n7uG1 ILE 71 HG23 -0.34 -0.01 -0.15 -0.04 0.93 0.39 3n7uG1 ILE 71 HD13 -0.37 0.01 -0.07 -0.04 0.88 0.41 3n7uG1 VAL 72 H -0.19 0.22 0.18 -0.55 8.24 7.90 3n7uG1 VAL 72 HA -0.29 0.34 1.14 -0.75 4.13 4.57 3n7uG1 VAL 72 HB -0.20 -0.00 0.07 -0.04 2.12 1.95 3n7uG1 VAL 72 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 3n7uG1 VAL 72 HG23 -0.79 0.01 -0.23 -0.04 0.95 -0.10 3n7uG1 THR 73 H -0.20 0.75 0.41 -0.55 8.28 8.69 3n7uG1 THR 73 HA -0.05 0.09 0.80 -0.75 4.39 4.47 3n7uG1 THR 73 HB -0.03 0.12 -0.24 -0.04 4.32 4.14 3n7uG1 THR 73 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 3n7uG1 ASP 74 H -0.02 0.11 0.18 -0.55 8.40 8.13 3n7uG1 ASP 74 HA 0.05 0.40 0.99 -0.75 4.63 5.31 3n7uG1 ASP 74 HB2 -0.31 0.03 0.29 -0.04 2.71 2.68 3n7uG1 ASP 74 HB3 -0.09 -0.06 0.10 -0.04 2.70 2.61 3n7uG1 ASP 75 H 0.02 0.07 -0.07 -0.55 8.40 7.88 3n7uG1 ASP 75 HA 0.07 0.12 0.48 -0.75 4.63 4.54 3n7uG1 ASP 75 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 3n7uG1 ASP 75 HB3 0.02 -0.06 0.28 -0.04 2.70 2.90 3n7uG1 LYS 76 H 0.06 0.21 0.26 -0.55 8.42 8.40 3n7uG1 LYS 76 HA 0.01 0.15 0.89 -0.75 4.32 4.61 3n7uG1 LYS 76 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.81 3n7uG1 LYS 76 HB3 -0.01 0.02 -0.28 -0.04 1.79 1.48 3n7uG1 LYS 76 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 3n7uG1 LYS 76 HG3 -0.06 -0.02 -0.23 -0.04 1.46 1.11 3n7uG1 LYS 76 HD2 -0.27 0.04 -0.42 -0.04 1.69 1.00 3n7uG1 LYS 76 HD3 -0.27 0.03 -0.33 -0.04 1.68 1.08 3n7uG1 LYS 76 HE2 -0.88 -0.12 -0.42 -0.04 2.99 1.53 3n7uG1 LYS 76 HE3 -0.67 -0.07 -0.04 -0.04 2.99 2.17 3n7uG1 GLU 77 H 0.03 0.02 0.10 -0.55 8.60 8.21 3n7uG1 GLU 77 HA 0.05 0.18 0.87 -0.75 4.29 4.63 3n7uG1 GLU 77 HB2 0.03 -0.03 0.14 -0.04 2.09 2.18 3n7uG1 GLU 77 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 3n7uG1 GLU 77 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 3n7uG1 GLU 77 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3n7uG1 GLY 78 H 0.03 0.14 0.17 -0.55 8.43 8.22 3n7uG1 GLY 78 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 3n7uG1 GLY 78 HA3 0.01 0.09 0.26 -0.51 4.01 3.87 3n7uG1 PRO 79 HA -0.00 0.12 0.37 -0.51 4.44 4.42 3n7uG1 PRO 79 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.31 3n7uG1 PRO 79 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 3n7uG1 PRO 79 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 3n7uG1 PRO 79 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 3n7uG1 PRO 79 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 3n7uG1 PRO 79 HD3 0.00 0.11 0.18 -0.04 3.65 3.90 3n7uG1 ASP 80 H -0.00 0.06 -0.28 -0.55 8.40 7.64 3n7uG1 ASP 80 HA -0.02 0.27 0.80 -0.75 4.63 4.93 3n7uG1 ASP 80 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.64 3n7uG1 ASP 80 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 3n7uG1 CYS 81 H -0.01 0.25 -0.34 -0.55 8.50 7.86 3n7uG1 CYS 81 HA 0.00 0.13 0.60 -0.75 4.58 4.56 3n7uG1 CYS 81 HB2 0.02 -0.09 -0.22 -0.04 2.97 2.63 3n7uG1 CYS 81 HB3 0.01 0.27 -0.11 -0.04 2.97 3.10 3n7uG1 GLU 82 H 0.01 0.08 0.15 -0.55 8.60 8.29 3n7uG1 GLU 82 HA -0.03 0.12 0.36 -0.75 4.29 3.98 3n7uG1 GLU 82 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 3n7uG1 GLU 82 HB3 0.03 -0.07 0.18 -0.04 1.99 2.09 3n7uG1 GLU 82 HG2 0.07 -0.02 -0.03 -0.04 2.34 2.32 3n7uG1 GLU 82 HG3 0.19 0.04 -0.20 -0.04 2.34 2.33 3n7uG1 LEU 83 H 0.02 0.39 -0.06 -0.55 8.37 8.18 3n7uG1 LEU 83 HA 0.09 0.06 0.33 -0.75 4.35 4.07 3n7uG1 LEU 83 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.60 3n7uG1 LEU 83 HB3 0.01 -0.02 0.07 -0.04 1.64 1.67 3n7uG1 LEU 83 HG 0.01 0.04 -0.43 -0.04 1.64 1.22 3n7uG1 LEU 83 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 3n7uG1 LEU 83 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3n7uG1 GLU 84 H -0.01 0.09 -0.32 -0.55 8.60 7.82 3n7uG1 GLU 84 HA -0.01 0.00 0.35 -0.75 4.29 3.88 3n7uG1 GLU 84 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.03 3n7uG1 GLU 84 HB3 -0.03 0.15 -0.09 -0.04 1.99 1.97 3n7uG1 GLU 84 HG2 -0.01 0.08 0.09 -0.04 2.34 2.46 3n7uG1 GLU 84 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 3n7uG1 LYS 85 H -0.13 0.33 -0.30 -0.55 8.42 7.76 3n7uG1 LYS 85 HA -0.15 0.02 0.40 -0.75 4.32 3.84 3n7uG1 LYS 85 HB2 -0.50 0.29 0.11 -0.04 1.87 1.73 3n7uG1 LYS 85 HB3 -0.58 -0.04 -0.08 -0.04 1.79 1.04 3n7uG1 LYS 85 HG2 -0.13 -0.02 0.01 -0.04 1.46 1.28 3n7uG1 LYS 85 HG3 -0.13 0.04 -0.07 -0.04 1.46 1.26 3n7uG1 LYS 85 HD2 -0.07 -0.04 -0.03 -0.04 1.69 1.51 3n7uG1 LYS 85 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.44 3n7uG1 LYS 85 HE2 -0.27 0.04 -0.06 -0.04 2.99 2.66 3n7uG1 LYS 85 HE3 -0.10 0.00 -0.00 -0.04 2.99 2.84 3n7uG1 HIS 86 H -0.14 0.41 -0.36 -0.55 8.41 7.77 3n7uG1 HIS 86 HA -0.01 0.15 0.76 -0.75 4.63 4.78 3n7uG1 HIS 86 HB2 -0.01 0.06 0.02 -0.04 3.26 3.28 3n7uG1 HIS 86 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.12 3n7uG1 HIS 86 HD2 -0.02 -0.00 -0.13 -0.04 6.97 6.77 3n7uG1 HIS 86 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.61 3n7uG1 ILE 87 H 0.01 0.29 -0.12 -0.55 8.25 7.87 3n7uG1 ILE 87 HA 0.02 -0.02 0.29 -0.75 4.18 3.72 3n7uG1 ILE 87 HB -0.00 0.14 0.12 -0.04 1.89 2.11 3n7uG1 ILE 87 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.38 3n7uG1 ILE 87 HG13 0.02 0.00 -0.08 -0.04 1.21 1.11 3n7uG1 ILE 87 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.66 3n7uG1 ILE 87 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 3n7uG1 PRO 88 HA -0.01 0.25 0.51 -0.51 4.44 4.68 3n7uG1 PRO 88 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 3n7uG1 PRO 88 HB3 -0.01 0.01 0.13 -0.04 2.02 2.12 3n7uG1 PRO 88 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 3n7uG1 PRO 88 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 3n7uG1 PRO 88 HD2 -0.02 0.17 -0.38 -0.04 3.68 3.41 3n7uG1 PRO 88 HD3 -0.02 0.17 0.02 -0.04 3.65 3.78 3n7uG1 ASP 89 H 0.00 0.28 -0.28 -0.55 8.40 7.85 3n7uG1 ASP 89 HA -0.07 0.23 1.15 -0.75 4.63 5.19 3n7uG1 ASP 89 HB2 -0.04 -0.03 0.06 -0.04 2.71 2.66 3n7uG1 ASP 89 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.59 3n7uG1 LEU 90 H -0.02 0.35 0.05 -0.55 8.37 8.20 3n7uG1 LEU 90 HA -0.06 -0.00 0.53 -0.75 4.35 4.06 3n7uG1 LEU 90 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 3n7uG1 LEU 90 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 3n7uG1 LEU 90 HG 0.01 0.14 -0.01 -0.04 1.64 1.74 3n7uG1 LEU 90 HD13 0.01 -0.02 -0.42 -0.04 0.93 0.47 3n7uG1 LEU 90 HD23 0.03 -0.04 -0.20 -0.04 0.89 0.64 3n7uG1 HIS 91 H 0.07 0.47 0.38 -0.55 8.41 8.79 3n7uG1 HIS 91 HA 0.06 0.38 0.72 -0.75 4.63 5.04 3n7uG1 HIS 91 HB2 0.12 -0.08 0.13 -0.04 3.26 3.39 3n7uG1 HIS 91 HB3 0.15 -0.00 0.07 -0.04 3.20 3.37 3n7uG1 HIS 91 HD2 0.08 0.13 0.07 -0.04 6.97 7.21 3n7uG1 HIS 91 HE1 0.06 0.01 0.06 -0.04 7.75 7.83 3n7uG1 VAL 92 H 0.11 0.35 0.31 -0.55 8.24 8.47 3n7uG1 VAL 92 HA -0.01 0.29 0.95 -0.75 4.13 4.60 3n7uG1 VAL 92 HB 0.05 -0.09 0.09 -0.04 2.12 2.12 3n7uG1 VAL 92 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.69 3n7uG1 VAL 92 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 3n7uG1 LEU 93 H -0.01 0.67 0.34 -0.55 8.37 8.82 3n7uG1 LEU 93 HA 0.01 0.26 1.00 -0.75 4.35 4.87 3n7uG1 LEU 93 HB2 0.01 0.04 -0.02 -0.04 1.64 1.62 3n7uG1 LEU 93 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.71 3n7uG1 LEU 93 HG -0.01 -0.07 -0.33 -0.04 1.64 1.19 3n7uG1 LEU 93 HD13 -0.04 0.05 -0.09 -0.04 0.93 0.81 3n7uG1 LEU 93 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 3n7uG1 ILE 94 H 0.02 0.80 0.32 -0.55 8.25 8.84 3n7uG1 ILE 94 HA 0.04 0.25 1.05 -0.75 4.18 4.78 3n7uG1 ILE 94 HB 0.17 -0.08 0.18 -0.04 1.89 2.12 3n7uG1 ILE 94 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.39 3n7uG1 ILE 94 HG13 0.11 0.05 -0.10 -0.04 1.21 1.23 3n7uG1 ILE 94 HG23 0.26 0.01 -0.09 -0.04 0.93 1.07 3n7uG1 ILE 94 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.90 3n7uG1 SER 95 H 0.06 0.62 0.37 -0.55 8.46 8.96 3n7uG1 SER 95 HA -0.05 0.24 0.93 -0.75 4.49 4.85 3n7uG1 SER 95 HB2 0.02 -0.10 0.10 -0.04 3.95 3.92 3n7uG1 SER 95 HB3 0.07 0.03 -0.03 -0.04 3.93 3.95 3n7uG1 THR 96 H -0.10 0.29 0.15 -0.55 8.28 8.08 3n7uG1 THR 96 HA -0.12 0.17 0.64 -0.75 4.39 4.32 3n7uG1 THR 96 HB 0.32 0.10 -0.16 -0.04 4.32 4.54 3n7uG1 THR 96 HG23 0.27 -0.00 0.09 -0.04 1.22 1.53 3n7uG1 PRO 97 HA -0.48 0.07 0.35 -0.51 4.44 3.87 3n7uG1 PRO 97 HB2 -0.66 -0.01 -0.01 -0.04 2.28 1.56 3n7uG1 PRO 97 HB3 -0.16 0.03 0.07 -0.04 2.02 1.92 3n7uG1 PRO 97 HG2 -0.34 -0.03 -0.04 -0.04 2.03 1.58 3n7uG1 PRO 97 HG3 -0.18 0.17 -0.14 -0.04 2.03 1.84 3n7uG1 PRO 97 HD2 -0.94 0.11 0.15 -0.04 3.68 2.96 3n7uG1 PRO 97 HD3 -0.32 0.15 -0.09 -0.04 3.65 3.35 3n7uG1 PHE 98 H -1.15 0.09 -0.28 -0.55 8.34 6.45 3n7uG1 PHE 98 HA -0.09 0.04 0.43 -0.75 4.62 4.24 3n7uG1 PHE 98 HB2 0.22 -0.01 -0.04 -0.04 3.15 3.28 3n7uG1 PHE 98 HB3 -0.17 0.24 0.14 -0.04 3.06 3.23 3n7uG1 PHE 98 HD2 -0.54 0.04 -0.10 -0.04 7.28 6.64 3n7uG1 PHE 98 HE2 -0.28 -0.01 -0.05 -0.04 7.38 7.00 3n7uG1 PHE 98 HZ -0.05 0.05 -0.11 -0.04 7.32 7.17 3n7uG1 HIS 99 H 0.13 0.25 -0.48 -0.55 8.41 7.76 3n7uG1 HIS 99 HA 0.04 0.14 0.41 -0.75 4.63 4.47 3n7uG1 HIS 99 HB2 0.28 -0.04 -0.13 -0.04 3.26 3.33 3n7uG1 HIS 99 HB3 0.16 -0.08 -0.09 -0.04 3.20 3.14 3n7uG1 HIS 99 HD2 0.00 0.01 -0.16 -0.04 6.97 6.78 3n7uG1 HIS 99 HE1 0.03 -0.04 0.08 -0.04 7.75 7.77 3n7uG1 PRO 100 HA -0.39 0.04 0.22 -0.51 4.44 3.80 3n7uG1 PRO 100 HB2 -0.59 -0.03 -0.10 -0.04 2.28 1.52 3n7uG1 PRO 100 HB3 -0.50 0.00 0.05 -0.04 2.02 1.54 3n7uG1 PRO 100 HG2 -0.64 0.03 0.14 -0.04 2.03 1.52 3n7uG1 PRO 100 HG3 -0.15 -0.02 0.08 -0.04 2.03 1.89 3n7uG1 PRO 100 HD2 -0.22 0.15 -0.11 -0.04 3.68 3.46 3n7uG1 PRO 100 HD3 -0.08 0.26 -0.22 -0.04 3.65 3.58 3n7uG1 ALA 101 H -0.19 0.11 0.18 -0.55 8.40 7.96 3n7uG1 ALA 101 HA -0.16 0.06 0.65 -0.75 4.34 4.13 3n7uG1 ALA 101 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 3n7uG1 TYR 102 H -0.02 0.17 0.16 -0.55 8.29 8.04 3n7uG1 TYR 102 HA 0.07 0.28 0.66 -0.75 4.56 4.82 3n7uG1 TYR 102 HB2 0.00 -0.04 0.21 -0.04 3.06 3.20 3n7uG1 TYR 102 HB3 0.02 -0.06 0.04 -0.04 2.98 2.94 3n7uG1 TYR 102 HD2 0.02 0.02 0.06 -0.04 7.15 7.22 3n7uG1 TYR 102 HE2 0.01 -0.00 0.04 -0.04 6.85 6.86 3n7uG1 VAL 103 H 0.11 0.65 0.25 -0.55 8.24 8.69 3n7uG1 VAL 103 HA 0.05 0.11 0.59 -0.75 4.13 4.12 3n7uG1 VAL 103 HB -0.02 -0.11 0.20 -0.04 2.12 2.15 3n7uG1 VAL 103 HG13 0.00 0.02 -0.12 -0.04 0.97 0.82 3n7uG1 VAL 103 HG23 0.02 0.08 -0.20 -0.04 0.95 0.81 3n7uG1 THR 104 H 0.05 0.26 0.13 -0.55 8.28 8.17 3n7uG1 THR 104 HA 0.03 0.09 0.38 -0.75 4.39 4.13 3n7uG1 THR 104 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 3n7uG1 THR 104 HG23 0.04 0.07 -0.06 -0.04 1.22 1.23 3n7uG1 ALA 105 H 0.01 0.15 0.17 -0.55 8.40 8.18 3n7uG1 ALA 105 HA 0.01 0.15 0.49 -0.75 4.34 4.24 3n7uG1 ALA 105 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3n7uG1 GLU 106 H 0.01 0.02 -0.09 -0.55 8.60 7.99 3n7uG1 GLU 106 HA 0.00 0.15 0.51 -0.75 4.29 4.20 3n7uG1 GLU 106 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 3n7uG1 GLU 106 HB3 0.01 -0.08 0.07 -0.04 1.99 1.94 3n7uG1 GLU 106 HG2 0.00 0.05 -0.26 -0.04 2.34 2.09 3n7uG1 GLU 106 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 3n7uG1 ARG 107 H 0.01 -0.05 -0.23 -0.55 8.46 7.64 3n7uG1 ARG 107 HA 0.01 0.10 0.46 -0.75 4.34 4.15 3n7uG1 ARG 107 HB2 0.02 -0.10 0.08 -0.04 1.90 1.86 3n7uG1 ARG 107 HB3 0.01 0.09 -0.06 -0.04 1.80 1.80 3n7uG1 ARG 107 HG2 0.01 0.07 -0.01 -0.04 1.67 1.71 3n7uG1 ARG 107 HG3 0.02 -0.12 0.02 -0.04 1.67 1.54 3n7uG1 ARG 107 HD2 0.05 0.04 0.16 -0.04 3.22 3.42 3n7uG1 ARG 107 HD3 0.03 0.03 -0.00 -0.04 3.22 3.23 3n7uG1 ILE 108 H 0.01 0.42 -0.27 -0.55 8.25 7.86 3n7uG1 ILE 108 HA 0.00 0.07 0.33 -0.75 4.18 3.83 3n7uG1 ILE 108 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 3n7uG1 ILE 108 HG12 -0.00 0.03 -0.11 -0.04 1.49 1.37 3n7uG1 ILE 108 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 3n7uG1 ILE 108 HG23 0.00 0.04 -0.22 -0.04 0.93 0.70 3n7uG1 ILE 108 HD13 -0.00 -0.06 -0.25 -0.04 0.88 0.53 3n7uG1 LYS 109 H 0.00 0.38 -0.16 -0.55 8.42 8.09 3n7uG1 LYS 109 HA 0.00 0.07 0.35 -0.75 4.32 3.99 3n7uG1 LYS 109 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 3n7uG1 LYS 109 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 3n7uG1 LYS 109 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 3n7uG1 LYS 109 HG3 0.00 -0.09 -0.00 -0.04 1.46 1.33 3n7uG1 LYS 109 HD2 0.00 0.06 -0.25 -0.04 1.69 1.46 3n7uG1 LYS 109 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 3n7uG1 LYS 109 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 3n7uG1 LYS 109 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3n7uG1 LYS 110 H 0.00 0.26 -0.37 -0.55 8.42 7.77 3n7uG1 LYS 110 HA 0.00 0.02 0.44 -0.75 4.32 4.03 3n7uG1 LYS 110 HB2 0.00 0.07 0.10 -0.04 1.87 1.99 3n7uG1 LYS 110 HB3 -0.00 -0.05 -0.07 -0.04 1.79 1.63 3n7uG1 LYS 110 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 3n7uG1 LYS 110 HG3 0.00 0.02 -0.01 -0.04 1.46 1.42 3n7uG1 LYS 110 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.55 3n7uG1 LYS 110 HD3 -0.00 -0.07 -0.06 -0.04 1.68 1.52 3n7uG1 LYS 110 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 3n7uG1 LYS 110 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3n7uG1 ALA 111 H 0.00 0.38 -0.43 -0.55 8.40 7.80 3n7uG1 ALA 111 HA -0.00 0.21 0.43 -0.75 4.34 4.23 3n7uG1 ALA 111 HB3 0.00 -0.05 0.10 -0.04 1.41 1.43 3n7uG1 LYS 112 H -0.00 0.36 0.37 -0.55 8.42 8.59 3n7uG1 LYS 112 HA 0.01 0.07 0.22 -0.75 4.32 3.86 3n7uG1 LYS 112 HB2 -0.00 0.12 0.20 -0.04 1.87 2.14 3n7uG1 LYS 112 HB3 0.01 -0.08 0.09 -0.04 1.79 1.76 3n7uG1 LYS 112 HG2 0.00 0.19 0.06 -0.04 1.46 1.67 3n7uG1 LYS 112 HG3 0.00 -0.08 0.11 -0.04 1.46 1.45 3n7uG1 LYS 112 HD2 0.01 -0.06 0.05 -0.04 1.69 1.64 3n7uG1 LYS 112 HD3 0.01 0.07 0.01 -0.04 1.68 1.72 3n7uG1 LYS 112 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 3n7uG1 LYS 112 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 3n7uG1 ASN 113 H -0.03 0.16 -0.11 -0.55 8.53 8.01 3n7uG1 ASN 113 HA 0.03 0.14 0.87 -0.75 4.76 5.05 3n7uG1 ASN 113 HB2 -0.17 0.03 -0.23 -0.04 2.88 2.47 3n7uG1 ASN 113 HB3 -0.28 -0.09 -0.09 -0.04 2.79 2.30 3n7uG1 ASN 113 HD21 -0.03 -0.11 0.04 -0.04 7.03 6.89 3n7uG1 ASN 113 HD22 -0.26 0.34 0.10 -0.04 7.74 7.87 3n7uG1 LEU 114 H 0.00 0.14 -0.34 -0.55 8.37 7.62 3n7uG1 LEU 114 HA 0.04 -0.04 0.30 -0.75 4.35 3.90 3n7uG1 LEU 114 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.54 3n7uG1 LEU 114 HB3 0.01 0.20 0.07 -0.04 1.64 1.88 3n7uG1 LEU 114 HG 0.02 -0.01 -0.42 -0.04 1.64 1.18 3n7uG1 LEU 114 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.62 3n7uG1 LEU 114 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 3n7uG1 LYS 115 H 0.09 0.45 0.39 -0.55 8.42 8.80 3n7uG1 LYS 115 HA 0.06 0.23 0.85 -0.75 4.32 4.71 3n7uG1 LYS 115 HB2 0.13 -0.02 0.13 -0.04 1.87 2.07 3n7uG1 LYS 115 HB3 0.13 -0.08 0.09 -0.04 1.79 1.88 3n7uG1 LYS 115 HG2 0.18 0.21 0.00 -0.04 1.46 1.81 3n7uG1 LYS 115 HG3 0.21 -0.07 0.05 -0.04 1.46 1.61 3n7uG1 LYS 115 HD2 0.09 -0.04 0.08 -0.04 1.69 1.78 3n7uG1 LYS 115 HD3 0.10 0.14 -0.11 -0.04 1.68 1.77 3n7uG1 LYS 115 HE2 0.12 -0.03 0.02 -0.04 2.99 3.06 3n7uG1 LYS 115 HE3 0.08 -0.07 0.03 -0.04 2.99 2.99 3n7uG1 LEU 116 H -0.01 0.39 0.35 -0.55 8.37 8.56 3n7uG1 LEU 116 HA -0.02 0.23 1.06 -0.75 4.35 4.87 3n7uG1 LEU 116 HB2 -0.32 0.05 -0.03 -0.04 1.64 1.30 3n7uG1 LEU 116 HB3 -0.32 -0.04 0.19 -0.04 1.64 1.44 3n7uG1 LEU 116 HG -0.12 -0.09 -0.28 -0.04 1.64 1.12 3n7uG1 LEU 116 HD13 0.15 0.02 -0.06 -0.04 0.93 1.00 3n7uG1 LEU 116 HD23 -0.57 0.00 -0.08 -0.04 0.89 0.20 3n7uG1 LEU 117 H -0.00 0.80 0.37 -0.55 8.37 8.99 3n7uG1 LEU 117 HA -0.02 0.26 1.03 -0.75 4.35 4.87 3n7uG1 LEU 117 HB2 -0.02 -0.01 0.21 -0.04 1.64 1.78 3n7uG1 LEU 117 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.53 3n7uG1 LEU 117 HG -0.01 0.03 -0.31 -0.04 1.64 1.31 3n7uG1 LEU 117 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 3n7uG1 LEU 117 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3n7uG1 LEU 118 H -0.02 0.65 0.28 -0.55 8.37 8.73 3n7uG1 LEU 118 HA -0.04 0.26 1.03 -0.75 4.35 4.85 3n7uG1 LEU 118 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 3n7uG1 LEU 118 HB3 -0.07 -0.01 -0.08 -0.04 1.64 1.44 3n7uG1 LEU 118 HG -0.10 -0.02 -0.24 -0.04 1.64 1.24 3n7uG1 LEU 118 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.64 3n7uG1 LEU 118 HD23 -0.21 0.01 -0.12 -0.04 0.89 0.54 3n7uG1 THR 119 H -0.03 0.75 0.40 -0.55 8.28 8.85 3n7uG1 THR 119 HA 0.04 0.14 0.79 -0.75 4.39 4.61 3n7uG1 THR 119 HB -0.01 -0.08 0.05 -0.04 4.32 4.23 3n7uG1 THR 119 HG23 0.01 -0.01 -0.51 -0.04 1.22 0.67 3n7uG1 ALA 120 H 0.01 0.76 0.22 -0.55 8.40 8.85 3n7uG1 ALA 120 HA -0.05 0.08 0.73 -0.75 4.34 4.35 3n7uG1 ALA 120 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3n7uG1 GLY 121 H -0.14 0.28 0.25 -0.55 8.43 8.27 3n7uG1 GLY 121 HA2 -0.20 0.02 0.33 -0.51 4.01 3.65 3n7uG1 GLY 121 HA3 -0.31 0.14 0.57 -0.51 4.01 3.90 3n7uG1 ILE 122 H -0.04 0.24 0.11 -0.55 8.25 8.01 3n7uG1 ILE 122 HA 0.02 0.13 0.77 -0.75 4.18 4.35 3n7uG1 ILE 122 HB 0.07 0.01 0.05 -0.04 1.89 1.97 3n7uG1 ILE 122 HG12 0.04 0.12 -0.21 -0.04 1.49 1.40 3n7uG1 ILE 122 HG13 0.06 -0.01 -0.38 -0.04 1.21 0.84 3n7uG1 ILE 122 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 3n7uG1 ILE 122 HD13 0.06 -0.06 -0.01 -0.04 0.88 0.83 3n7uG1 GLY 123 H 0.08 0.12 -0.03 -0.55 8.43 8.06 3n7uG1 GLY 123 HA2 0.22 -0.05 0.36 -0.51 4.01 4.03 3n7uG1 GLY 123 HA3 0.12 0.20 0.66 -0.51 4.01 4.48 3n7uG1 SER 124 H 0.15 0.16 0.11 -0.55 8.46 8.33 3n7uG1 SER 124 HA -0.03 0.25 0.68 -0.75 4.49 4.64 3n7uG1 SER 124 HB2 -0.20 0.02 0.00 -0.04 3.95 3.73 3n7uG1 SER 124 HB3 -0.18 0.08 0.05 -0.04 3.93 3.83 3n7uG1 ASP 125 H 0.17 0.04 -0.10 -0.55 8.40 7.96 3n7uG1 ASP 125 HA 0.09 0.14 0.40 -0.75 4.63 4.50 3n7uG1 ASP 125 HB2 0.14 0.03 0.04 -0.04 2.71 2.88 3n7uG1 ASP 125 HB3 0.23 0.18 0.18 -0.04 2.70 3.25 3n7uG1 HIS 126 H 0.16 0.05 -0.49 -0.55 8.41 7.58 3n7uG1 HIS 126 HA 0.20 0.07 0.46 -0.75 4.63 4.60 3n7uG1 HIS 126 HB2 -0.12 0.08 -0.10 -0.04 3.26 3.08 3n7uG1 HIS 126 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 3n7uG1 HIS 126 HD2 -0.11 0.37 -0.11 -0.04 6.97 7.07 3n7uG1 HIS 126 HE1 -0.06 0.06 -0.10 -0.04 7.75 7.60 3n7uG1 ILE 127 H -0.30 0.41 -0.30 -0.55 8.25 7.52 3n7uG1 ILE 127 HA -0.07 0.10 0.77 -0.75 4.18 4.24 3n7uG1 ILE 127 HB -0.16 -0.01 -0.06 -0.04 1.89 1.62 3n7uG1 ILE 127 HG12 -0.57 -0.02 -0.02 -0.04 1.49 0.85 3n7uG1 ILE 127 HG13 -0.21 -0.03 -0.06 -0.04 1.21 0.87 3n7uG1 ILE 127 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.61 3n7uG1 ILE 127 HD13 -0.17 0.02 -0.13 -0.04 0.88 0.56 3n7uG1 ASP 128 H -0.00 0.72 0.13 -0.55 8.40 8.69 3n7uG1 ASP 128 HA 0.01 0.07 0.62 -0.75 4.63 4.58 3n7uG1 ASP 128 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3n7uG1 ASP 128 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 3n7uG1 LEU 129 H -0.00 0.24 0.16 -0.55 8.37 8.22 3n7uG1 LEU 129 HA -0.05 0.12 -0.03 -0.75 4.35 3.63 3n7uG1 LEU 129 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.63 3n7uG1 LEU 129 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.50 3n7uG1 LEU 129 HG -0.07 0.29 -0.02 -0.04 1.64 1.81 3n7uG1 LEU 129 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.51 3n7uG1 LEU 129 HD23 -0.16 0.00 -0.14 -0.04 0.89 0.55 3n7uG1 GLN 130 H 0.01 0.05 -0.08 -0.55 8.47 7.90 3n7uG1 GLN 130 HA 0.00 0.14 0.48 -0.75 4.36 4.23 3n7uG1 GLN 130 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 3n7uG1 GLN 130 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 3n7uG1 GLN 130 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 3n7uG1 GLN 130 HG3 0.01 0.04 -0.10 -0.04 2.39 2.30 3n7uG1 GLN 130 HE21 0.00 0.11 0.03 -0.04 6.97 7.08 3n7uG1 GLN 130 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3n7uG1 ALA 131 H 0.00 0.01 -0.24 -0.55 8.40 7.62 3n7uG1 ALA 131 HA 0.00 0.10 0.53 -0.75 4.34 4.21 3n7uG1 ALA 131 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3n7uG1 ALA 132 H -0.01 0.31 -0.36 -0.55 8.40 7.79 3n7uG1 ALA 132 HA -0.01 0.12 0.41 -0.75 4.34 4.11 3n7uG1 ALA 132 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.27 3n7uG1 ALA 133 H -0.01 0.52 -0.09 -0.55 8.40 8.27 3n7uG1 ALA 133 HA -0.01 0.01 0.40 -0.75 4.34 3.98 3n7uG1 ALA 133 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.37 3n7uG1 ALA 134 H -0.00 0.44 -0.16 -0.55 8.40 8.12 3n7uG1 ALA 134 HA -0.00 0.05 0.43 -0.75 4.34 4.07 3n7uG1 ALA 134 HB3 0.00 -0.02 0.07 -0.04 1.41 1.43 3n7uG1 ALA 135 H -0.00 0.34 -0.33 -0.55 8.40 7.86 3n7uG1 ALA 135 HA 0.00 0.10 0.63 -0.75 4.34 4.32 3n7uG1 ALA 135 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 3n7uG1 GLY 136 H -0.00 0.34 -0.54 -0.55 8.43 7.68 3n7uG1 GLY 136 HA2 -0.00 -0.09 0.29 -0.51 4.01 3.70 3n7uG1 GLY 136 HA3 0.00 0.04 0.46 -0.51 4.01 4.00 3n7uG1 LEU 137 H 0.00 0.35 -0.16 -0.55 8.37 8.01 3n7uG1 LEU 137 HA 0.02 0.27 0.72 -0.75 4.35 4.60 3n7uG1 LEU 137 HB2 -0.00 -0.16 -0.13 -0.04 1.64 1.31 3n7uG1 LEU 137 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.48 3n7uG1 LEU 137 HG 0.01 -0.01 -0.16 -0.04 1.64 1.43 3n7uG1 LEU 137 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 3n7uG1 LEU 137 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 3n7uG1 THR 138 H 0.03 0.63 0.29 -0.55 8.28 8.68 3n7uG1 THR 138 HA 0.05 0.19 0.92 -0.75 4.39 4.80 3n7uG1 THR 138 HB 0.06 0.05 0.25 -0.04 4.32 4.63 3n7uG1 THR 138 HG23 0.19 -0.02 -0.06 -0.04 1.22 1.29 3n7uG1 VAL 139 H 0.08 0.56 0.33 -0.55 8.24 8.66 3n7uG1 VAL 139 HA 0.02 0.38 1.08 -0.75 4.13 4.85 3n7uG1 VAL 139 HB -0.04 -0.18 0.13 -0.04 2.12 2.00 3n7uG1 VAL 139 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 3n7uG1 VAL 139 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.69 3n7uG1 ALA 140 H 0.01 0.71 0.41 -0.55 8.40 8.98 3n7uG1 ALA 140 HA 0.00 0.17 1.00 -0.75 4.34 4.75 3n7uG1 ALA 140 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 3n7uG1 GLU 141 H -0.06 0.72 0.41 -0.55 8.60 9.13 3n7uG1 GLU 141 HA -0.05 0.26 0.94 -0.75 4.29 4.68 3n7uG1 GLU 141 HB2 -0.01 0.13 0.12 -0.04 2.09 2.29 3n7uG1 GLU 141 HB3 -0.02 -0.05 -0.16 -0.04 1.99 1.73 3n7uG1 GLU 141 HG2 0.00 0.18 0.02 -0.04 2.34 2.50 3n7uG1 GLU 141 HG3 0.02 -0.03 -0.16 -0.04 2.34 2.13 3n7uG1 VAL 142 H -0.03 0.48 0.31 -0.55 8.24 8.45 3n7uG1 VAL 142 HA -0.05 0.17 0.73 -0.75 4.13 4.23 3n7uG1 VAL 142 HB 0.05 -0.13 0.30 -0.04 2.12 2.30 3n7uG1 VAL 142 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 3n7uG1 VAL 142 HG23 -0.02 0.12 0.08 -0.04 0.95 1.08 3n7uG1 THR 143 H -0.01 0.42 0.13 -0.55 8.28 8.27 3n7uG1 THR 143 HA 0.03 -0.12 0.37 -0.75 4.39 3.93 3n7uG1 THR 143 HB 0.01 0.00 0.03 -0.04 4.32 4.33 3n7uG1 THR 143 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.09 3n7uG1 GLY 144 H 0.04 0.04 0.17 -0.55 8.43 8.13 3n7uG1 GLY 144 HA2 0.03 -0.08 0.36 -0.51 4.01 3.80 3n7uG1 GLY 144 HA3 0.02 0.23 0.49 -0.51 4.01 4.24 3n7uG1 SER 145 H 0.05 0.45 -0.26 -0.55 8.46 8.15 3n7uG1 SER 145 HA 0.04 0.13 0.10 -0.75 4.49 4.00 3n7uG1 SER 145 HB2 0.12 -0.03 -0.10 -0.04 3.95 3.89 3n7uG1 SER 145 HB3 0.07 0.10 -0.05 -0.04 3.93 4.01 3n7uG1 ASN 146 H 0.09 0.02 -0.14 -0.55 8.53 7.95 3n7uG1 ASN 146 HA 0.07 0.20 0.86 -0.75 4.76 5.13 3n7uG1 ASN 146 HB2 0.14 -0.07 0.26 -0.04 2.88 3.17 3n7uG1 ASN 146 HB3 0.21 0.17 -0.04 -0.04 2.79 3.09 3n7uG1 ASN 146 HD21 0.25 -0.13 0.08 -0.04 7.03 7.19 3n7uG1 ASN 146 HD22 0.42 0.53 0.15 -0.04 7.74 8.80 3n7uG1 VAL 147 H 0.05 0.32 -0.17 -0.55 8.24 7.89 3n7uG1 VAL 147 HA 0.04 0.07 0.40 -0.75 4.13 3.89 3n7uG1 VAL 147 HB 0.02 0.02 -0.15 -0.04 2.12 1.96 3n7uG1 VAL 147 HG13 0.04 -0.03 -0.02 -0.04 0.97 0.92 3n7uG1 VAL 147 HG23 0.02 0.10 -0.03 -0.04 0.95 1.00 3n7uG1 VAL 148 H 0.02 0.19 -0.12 -0.55 8.24 7.78 3n7uG1 VAL 148 HA 0.00 0.13 0.46 -0.75 4.13 3.97 3n7uG1 VAL 148 HB 0.00 -0.02 0.03 -0.04 2.12 2.10 3n7uG1 VAL 148 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 3n7uG1 VAL 148 HG23 0.00 0.03 0.01 -0.04 0.95 0.94 3n7uG1 SER 149 H 0.02 0.05 -0.37 -0.55 8.46 7.61 3n7uG1 SER 149 HA 0.00 0.07 0.30 -0.75 4.49 4.11 3n7uG1 SER 149 HB2 0.05 0.12 0.13 -0.04 3.95 4.21 3n7uG1 SER 149 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 3n7uG1 VAL 150 H 0.04 0.36 -0.15 -0.55 8.24 7.94 3n7uG1 VAL 150 HA 0.03 0.02 0.38 -0.75 4.13 3.81 3n7uG1 VAL 150 HB 0.04 0.02 0.07 -0.04 2.12 2.20 3n7uG1 VAL 150 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 3n7uG1 VAL 150 HG23 0.10 0.05 -0.02 -0.04 0.95 1.03 3n7uG1 ALA 151 H 0.01 0.42 -0.21 -0.55 8.40 8.07 3n7uG1 ALA 151 HA -0.02 0.01 0.35 -0.75 4.34 3.93 3n7uG1 ALA 151 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 3n7uG1 GLU 152 H -0.01 0.54 -0.16 -0.55 8.60 8.42 3n7uG1 GLU 152 HA -0.02 0.07 0.47 -0.75 4.29 4.06 3n7uG1 GLU 152 HB2 -0.02 0.12 0.12 -0.04 2.09 2.27 3n7uG1 GLU 152 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 3n7uG1 GLU 152 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 3n7uG1 GLU 152 HG3 -0.01 0.25 0.04 -0.04 2.34 2.57 3n7uG1 ASP 153 H -0.02 0.37 -0.24 -0.55 8.40 7.97 3n7uG1 ASP 153 HA -0.05 0.04 0.26 -0.75 4.63 4.13 3n7uG1 ASP 153 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 3n7uG1 ASP 153 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 3n7uG1 GLU 154 H -0.04 0.51 -0.20 -0.55 8.60 8.32 3n7uG1 GLU 154 HA -0.09 -0.01 0.47 -0.75 4.29 3.91 3n7uG1 GLU 154 HB2 -0.05 0.13 0.12 -0.04 2.09 2.24 3n7uG1 GLU 154 HB3 -0.08 0.01 -0.08 -0.04 1.99 1.79 3n7uG1 GLU 154 HG2 -0.08 -0.08 -0.04 -0.04 2.34 2.09 3n7uG1 GLU 154 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 3n7uG1 LEU 155 H -0.07 0.54 -0.07 -0.55 8.37 8.22 3n7uG1 LEU 155 HA -0.15 0.02 0.39 -0.75 4.35 3.86 3n7uG1 LEU 155 HB2 -0.09 0.05 0.12 -0.04 1.64 1.68 3n7uG1 LEU 155 HB3 -0.08 0.05 0.09 -0.04 1.64 1.65 3n7uG1 LEU 155 HG -0.32 -0.03 -0.00 -0.04 1.64 1.25 3n7uG1 LEU 155 HD13 -0.10 0.03 -0.21 -0.04 0.93 0.61 3n7uG1 LEU 155 HD23 -0.28 -0.01 -0.16 -0.04 0.89 0.40 3n7uG1 MET 156 H -0.08 0.56 -0.21 -0.55 8.47 8.19 3n7uG1 MET 156 HA -0.10 0.01 0.39 -0.75 4.52 4.07 3n7uG1 MET 156 HB2 -0.08 0.00 0.07 -0.04 2.15 2.11 3n7uG1 MET 156 HB3 -0.08 0.16 0.14 -0.04 2.03 2.20 3n7uG1 MET 156 HG2 -0.13 0.01 -0.27 -0.04 2.63 2.19 3n7uG1 MET 156 HG3 -0.14 -0.02 -0.01 -0.04 2.56 2.35 3n7uG1 MET 156 HE3 -0.08 0.02 -0.02 -0.04 2.10 1.98 3n7uG1 ARG 157 H -0.10 0.42 -0.23 -0.55 8.46 7.99 3n7uG1 ARG 157 HA -0.10 0.02 0.42 -0.75 4.34 3.92 3n7uG1 ARG 157 HB2 -0.13 0.06 0.14 -0.04 1.90 1.92 3n7uG1 ARG 157 HB3 -0.14 -0.02 -0.02 -0.04 1.80 1.58 3n7uG1 ARG 157 HG2 -0.10 0.04 -0.01 -0.04 1.67 1.55 3n7uG1 ARG 157 HG3 -0.09 0.13 0.05 -0.04 1.67 1.71 3n7uG1 ARG 157 HD2 -0.12 -0.07 -0.14 -0.04 3.22 2.85 3n7uG1 ARG 157 HD3 -0.14 -0.04 -0.29 -0.04 3.22 2.71 3n7uG1 ILE 158 H -0.13 0.52 -0.10 -0.55 8.25 7.99 3n7uG1 ILE 158 HA -0.12 0.05 0.44 -0.75 4.18 3.80 3n7uG1 ILE 158 HB -0.16 0.14 0.14 -0.04 1.89 1.97 3n7uG1 ILE 158 HG12 -0.12 -0.01 -0.06 -0.04 1.49 1.26 3n7uG1 ILE 158 HG13 -0.13 0.08 -0.02 -0.04 1.21 1.10 3n7uG1 ILE 158 HG23 -0.14 0.00 -0.17 -0.04 0.93 0.58 3n7uG1 ILE 158 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.56 3n7uG1 LEU 159 H -0.13 0.46 -0.21 -0.55 8.37 7.95 3n7uG1 LEU 159 HA -0.07 0.03 0.40 -0.75 4.35 3.95 3n7uG1 LEU 159 HB2 -0.10 0.15 0.14 -0.04 1.64 1.79 3n7uG1 LEU 159 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.48 3n7uG1 LEU 159 HG -0.23 0.06 0.03 -0.04 1.64 1.45 3n7uG1 LEU 159 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3n7uG1 LEU 159 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.80 3n7uG1 ILE 160 H -0.09 0.49 -0.08 -0.55 8.25 8.03 3n7uG1 ILE 160 HA 0.00 -0.04 0.43 -0.75 4.18 3.82 3n7uG1 ILE 160 HB -0.08 0.06 0.20 -0.04 1.89 2.03 3n7uG1 ILE 160 HG12 -0.28 -0.08 0.02 -0.04 1.49 1.12 3n7uG1 ILE 160 HG13 -0.19 0.12 0.04 -0.04 1.21 1.14 3n7uG1 ILE 160 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3n7uG1 ILE 160 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.55 3n7uG1 LEU 161 H -0.06 0.54 -0.21 -0.55 8.37 8.10 3n7uG1 LEU 161 HA -0.02 0.04 0.52 -0.75 4.35 4.14 3n7uG1 LEU 161 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 3n7uG1 LEU 161 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.54 3n7uG1 LEU 161 HG -0.09 0.03 -0.03 -0.04 1.64 1.51 3n7uG1 LEU 161 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.45 3n7uG1 LEU 161 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 3n7uG1 MET 162 H -0.05 0.59 0.05 -0.55 8.47 8.52 3n7uG1 MET 162 HA -0.01 0.09 0.39 -0.75 4.52 4.24 3n7uG1 MET 162 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 3n7uG1 MET 162 HB3 -0.03 -0.08 0.10 -0.04 2.03 1.98 3n7uG1 MET 162 HG2 -0.00 -0.10 -0.25 -0.04 2.63 2.24 3n7uG1 MET 162 HG3 0.05 0.18 -0.39 -0.04 2.56 2.35 3n7uG1 MET 162 HE3 -0.07 -0.02 -0.05 -0.04 2.10 1.92 3n7uG1 ARG 163 H 0.00 0.51 -0.10 -0.55 8.46 8.32 3n7uG1 ARG 163 HA 0.01 0.17 0.73 -0.75 4.34 4.49 3n7uG1 ARG 163 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 3n7uG1 ARG 163 HB3 0.02 -0.09 0.10 -0.04 1.80 1.79 3n7uG1 ARG 163 HG2 0.03 0.24 0.04 -0.04 1.67 1.94 3n7uG1 ARG 163 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 3n7uG1 ARG 163 HD2 0.05 -0.12 0.05 -0.04 3.22 3.15 3n7uG1 ARG 163 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 3n7uG1 ASN 164 H 0.02 0.23 -0.48 -0.55 8.53 7.75 3n7uG1 ASN 164 HA 0.01 0.09 0.35 -0.75 4.76 4.45 3n7uG1 ASN 164 HB2 -0.06 0.12 -0.38 -0.04 2.88 2.53 3n7uG1 ASN 164 HB3 -0.06 -0.03 0.07 -0.04 2.79 2.73 3n7uG1 ASN 164 HD21 -0.08 -0.03 0.09 -0.04 7.03 6.96 3n7uG1 ASN 164 HD22 -0.11 0.22 0.12 -0.04 7.74 7.92 3n7uG1 PHE 165 H 0.16 0.51 0.15 -0.55 8.34 8.61 3n7uG1 PHE 165 HA -0.02 0.09 0.32 -0.75 4.62 4.25 3n7uG1 PHE 165 HB2 -0.02 0.03 0.04 -0.04 3.15 3.16 3n7uG1 PHE 165 HB3 -0.03 0.01 0.16 -0.04 3.06 3.16 3n7uG1 PHE 165 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 3n7uG1 PHE 165 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 3n7uG1 PHE 165 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 3n7uG1 VAL 166 H 0.11 0.21 -0.04 -0.55 8.24 7.97 3n7uG1 VAL 166 HA -0.15 -0.03 0.33 -0.75 4.13 3.52 3n7uG1 VAL 166 HB 0.05 0.12 0.07 -0.04 2.12 2.32 3n7uG1 VAL 166 HG13 0.06 0.03 -0.06 -0.04 0.97 0.96 3n7uG1 VAL 166 HG23 0.17 -0.01 0.03 -0.04 0.95 1.11 3n7uG1 PRO 167 HA -0.03 0.01 0.49 -0.51 4.44 4.40 3n7uG1 PRO 167 HB2 -0.05 0.08 0.01 -0.04 2.28 2.28 3n7uG1 PRO 167 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 3n7uG1 PRO 167 HG2 -0.02 0.16 0.06 -0.04 2.03 2.19 3n7uG1 PRO 167 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 3n7uG1 PRO 167 HD2 -0.03 0.20 -0.29 -0.04 3.68 3.53 3n7uG1 PRO 167 HD3 0.00 0.10 0.05 -0.04 3.65 3.75 3n7uG1 GLY 168 H -0.16 0.38 -0.32 -0.55 8.43 7.78 3n7uG1 GLY 168 HA2 -0.18 -0.03 0.44 -0.51 4.01 3.73 3n7uG1 GLY 168 HA3 -0.22 0.10 0.31 -0.51 4.01 3.69 3n7uG1 TYR 169 H -0.41 0.51 0.04 -0.55 8.29 7.88 3n7uG1 TYR 169 HA -0.24 -0.01 0.48 -0.75 4.56 4.04 3n7uG1 TYR 169 HB2 -0.81 -0.01 0.09 -0.04 3.06 2.29 3n7uG1 TYR 169 HB3 -0.33 0.12 0.15 -0.04 2.98 2.87 3n7uG1 TYR 169 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 3n7uG1 TYR 169 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 3n7uG1 ASN 170 H -0.06 0.67 -0.12 -0.55 8.53 8.48 3n7uG1 ASN 170 HA -0.15 -0.02 0.40 -0.75 4.76 4.24 3n7uG1 ASN 170 HB2 -0.02 0.09 0.14 -0.04 2.88 3.05 3n7uG1 ASN 170 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.73 3n7uG1 ASN 170 HD21 0.08 0.01 -0.05 -0.04 7.03 7.03 3n7uG1 ASN 170 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 3n7uG1 GLN 171 H -0.11 0.56 -0.15 -0.55 8.47 8.22 3n7uG1 GLN 171 HA -0.06 -0.04 0.30 -0.75 4.36 3.82 3n7uG1 GLN 171 HB2 -0.14 0.18 0.09 -0.04 2.15 2.25 3n7uG1 GLN 171 HB3 -0.08 -0.07 -0.21 -0.04 2.02 1.63 3n7uG1 GLN 171 HG2 -0.05 -0.07 -0.02 -0.04 2.40 2.22 3n7uG1 GLN 171 HG3 -0.09 0.27 0.02 -0.04 2.39 2.56 3n7uG1 GLN 171 HE21 -0.10 0.23 0.05 -0.04 6.97 7.11 3n7uG1 GLN 171 HE22 -0.06 0.06 -0.10 -0.04 7.69 7.55 3n7uG1 VAL 172 H -0.17 0.44 -0.34 -0.55 8.24 7.61 3n7uG1 VAL 172 HA -0.03 0.06 0.32 -0.75 4.13 3.73 3n7uG1 VAL 172 HB -0.24 0.16 0.24 -0.04 2.12 2.23 3n7uG1 VAL 172 HG13 -0.07 -0.03 -0.10 -0.04 0.97 0.73 3n7uG1 VAL 172 HG23 -0.05 0.02 0.03 -0.04 0.95 0.90 3n7uG1 VAL 173 H -0.30 0.44 -0.05 -0.55 8.24 7.77 3n7uG1 VAL 173 HA -0.12 0.03 0.36 -0.75 4.13 3.64 3n7uG1 VAL 173 HB -0.12 -0.06 0.08 -0.04 2.12 1.98 3n7uG1 VAL 173 HG13 -0.55 0.03 0.04 -0.04 0.97 0.45 3n7uG1 VAL 173 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 3n7uG1 LYS 174 H -0.09 0.50 -0.15 -0.55 8.42 8.12 3n7uG1 LYS 174 HA -0.02 0.09 0.72 -0.75 4.32 4.35 3n7uG1 LYS 174 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 3n7uG1 LYS 174 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.84 3n7uG1 LYS 174 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 3n7uG1 LYS 174 HG3 -0.04 0.21 0.07 -0.04 1.46 1.66 3n7uG1 LYS 174 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 3n7uG1 LYS 174 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3n7uG1 LYS 174 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3n7uG1 LYS 174 HE3 -0.02 -0.00 -0.14 -0.04 2.99 2.79 3n7uG1 GLY 175 H -0.02 0.41 -0.46 -0.55 8.43 7.81 3n7uG1 GLY 175 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 3n7uG1 GLY 175 HA3 0.02 -0.02 0.49 -0.51 4.01 3.98 3n7uG1 GLU 176 H 0.02 0.37 -0.21 -0.55 8.60 8.23 3n7uG1 GLU 176 HA 0.08 0.11 0.61 -0.75 4.29 4.33 3n7uG1 GLU 176 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 3n7uG1 GLU 176 HB3 0.03 -0.14 0.03 -0.04 1.99 1.87 3n7uG1 GLU 176 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.25 3n7uG1 GLU 176 HG3 0.01 0.13 -0.17 -0.04 2.34 2.27 3n7uG1 TRP 177 H 0.16 0.16 0.00 -0.55 7.97 7.75 3n7uG1 TRP 177 HA -0.02 0.07 0.37 -0.75 4.62 4.28 3n7uG1 TRP 177 HB2 -0.01 0.18 -0.04 -0.04 3.23 3.32 3n7uG1 TRP 177 HB3 -0.01 -0.02 0.11 -0.04 3.23 3.27 3n7uG1 TRP 177 HD1 -0.00 -0.05 -0.18 -0.04 7.22 6.95 3n7uG1 TRP 177 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.10 3n7uG1 TRP 177 HE3 -0.01 0.13 0.01 -0.04 7.59 7.68 3n7uG1 TRP 177 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 3n7uG1 TRP 177 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.09 3n7uG1 TRP 177 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 3n7uG1 ASN 178 H -0.25 0.27 -0.11 -0.55 8.53 7.90 3n7uG1 ASN 178 HA 0.05 0.13 0.70 -0.75 4.76 4.89 3n7uG1 ASN 178 HB2 0.03 0.13 -0.03 -0.04 2.88 2.97 3n7uG1 ASN 178 HB3 -0.03 0.05 0.08 -0.04 2.79 2.85 3n7uG1 ASN 178 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 3n7uG1 ASN 178 HD22 -0.01 0.10 0.02 -0.04 7.74 7.81 3n7uG1 VAL 179 H -0.12 0.22 0.04 -0.55 8.24 7.83 3n7uG1 VAL 179 HA -0.28 0.13 0.47 -0.75 4.13 3.70 3n7uG1 VAL 179 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 3n7uG1 VAL 179 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.82 3n7uG1 VAL 179 HG23 -0.22 0.02 0.03 -0.04 0.95 0.75 3n7uG1 ALA 180 H -0.01 0.09 -0.12 -0.55 8.40 7.82 3n7uG1 ALA 180 HA 0.01 0.09 0.34 -0.75 4.34 4.03 3n7uG1 ALA 180 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3n7uG1 GLY 181 H -0.01 0.08 -0.31 -0.55 8.43 7.65 3n7uG1 GLY 181 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 3n7uG1 GLY 181 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 3n7uG1 ILE 182 H -0.02 0.22 -0.38 -0.55 8.25 7.53 3n7uG1 ILE 182 HA -0.02 0.18 0.79 -0.75 4.18 4.38 3n7uG1 ILE 182 HB -0.11 0.03 0.13 -0.04 1.89 1.89 3n7uG1 ILE 182 HG12 -0.09 -0.03 -0.19 -0.04 1.49 1.13 3n7uG1 ILE 182 HG13 -0.08 -0.08 -0.19 -0.04 1.21 0.81 3n7uG1 ILE 182 HG23 -0.09 0.01 -0.04 -0.04 0.93 0.77 3n7uG1 ILE 182 HD13 -0.21 -0.02 -0.06 -0.04 0.88 0.55 3n7uG1 ALA 183 H -0.03 0.44 0.17 -0.55 8.40 8.43 3n7uG1 ALA 183 HA -0.11 0.11 0.32 -0.75 4.34 3.91 3n7uG1 ALA 183 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 3n7uG1 TYR 184 H 0.17 0.36 -0.19 -0.55 8.29 8.08 3n7uG1 TYR 184 HA -0.06 -0.00 0.36 -0.75 4.56 4.10 3n7uG1 TYR 184 HB2 -0.02 -0.06 0.11 -0.04 3.06 3.05 3n7uG1 TYR 184 HB3 -0.03 0.05 0.12 -0.04 2.98 3.08 3n7uG1 TYR 184 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.96 3n7uG1 TYR 184 HE2 0.00 0.06 -0.01 -0.04 6.85 6.87 3n7uG1 ARG 185 H -0.46 0.20 -0.62 -0.55 8.46 7.03 3n7uG1 ARG 185 HA -0.21 0.13 0.70 -0.75 4.34 4.20 3n7uG1 ARG 185 HB2 -2.01 -0.10 -0.19 -0.04 1.90 -0.45 3n7uG1 ARG 185 HB3 -0.64 0.08 -0.02 -0.04 1.80 1.19 3n7uG1 ARG 185 HG2 -0.13 0.05 0.18 -0.04 1.67 1.73 3n7uG1 ARG 185 HG3 -0.21 -0.03 0.04 -0.04 1.67 1.43 3n7uG1 ARG 185 HD2 -0.08 -0.05 0.03 -0.04 3.22 3.08 3n7uG1 ARG 185 HD3 -0.27 -0.01 0.02 -0.04 3.22 2.93 3n7uG1 ALA 186 H -0.28 0.23 -0.06 -0.55 8.40 7.74 3n7uG1 ALA 186 HA -0.06 0.29 0.85 -0.75 4.34 4.67 3n7uG1 ALA 186 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.28 3n7uG1 TYR 187 H 0.12 0.64 0.27 -0.55 8.29 8.78 3n7uG1 TYR 187 HA -0.03 0.07 0.83 -0.75 4.56 4.68 3n7uG1 TYR 187 HB2 -0.04 0.04 0.02 -0.04 3.06 3.04 3n7uG1 TYR 187 HB3 -0.03 0.07 0.06 -0.04 2.98 3.04 3n7uG1 TYR 187 HD2 -0.05 0.07 -0.11 -0.04 7.15 7.02 3n7uG1 TYR 187 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 3n7uG1 ASP 188 H 0.10 0.10 0.12 -0.55 8.40 8.17 3n7uG1 ASP 188 HA 0.05 0.05 0.69 -0.75 4.63 4.67 3n7uG1 ASP 188 HB2 0.07 0.08 0.11 -0.04 2.71 2.93 3n7uG1 ASP 188 HB3 0.06 -0.10 0.09 -0.04 2.70 2.71 3n7uG1 LEU 189 H 0.06 0.07 0.12 -0.55 8.37 8.07 3n7uG1 LEU 189 HA 0.01 0.14 0.56 -0.75 4.35 4.30 3n7uG1 LEU 189 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3n7uG1 LEU 189 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 3n7uG1 LEU 189 HG -0.06 0.01 -0.20 -0.04 1.64 1.35 3n7uG1 LEU 189 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 3n7uG1 LEU 189 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 3n7uG1 GLU 190 H 0.10 -0.05 -0.04 -0.55 8.60 8.06 3n7uG1 GLU 190 HA 0.08 0.20 0.37 -0.75 4.29 4.19 3n7uG1 GLU 190 HB2 0.07 0.06 0.18 -0.04 2.09 2.36 3n7uG1 GLU 190 HB3 0.06 -0.13 0.09 -0.04 1.99 1.96 3n7uG1 GLU 190 HG2 0.03 -0.00 -0.19 -0.04 2.34 2.14 3n7uG1 GLU 190 HG3 0.04 0.10 0.12 -0.04 2.34 2.55 3n7uG1 GLY 191 H 0.04 0.88 0.36 -0.55 8.43 9.17 3n7uG1 GLY 191 HA2 0.02 -0.01 0.43 -0.51 4.01 3.93 3n7uG1 GLY 191 HA3 0.02 0.01 0.48 -0.51 4.01 4.00 3n7uG1 LYS 192 H 0.01 0.50 -0.26 -0.55 8.42 8.12 3n7uG1 LYS 192 HA -0.03 0.10 0.58 -0.75 4.32 4.22 3n7uG1 LYS 192 HB2 -0.03 0.00 0.05 -0.04 1.87 1.85 3n7uG1 LYS 192 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.70 3n7uG1 LYS 192 HG2 0.00 0.21 -0.10 -0.04 1.46 1.53 3n7uG1 LYS 192 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.37 3n7uG1 LYS 192 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.50 3n7uG1 LYS 192 HD3 -0.06 -0.04 -0.10 -0.04 1.68 1.45 3n7uG1 LYS 192 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.89 3n7uG1 LYS 192 HE3 -0.13 -0.08 -0.01 -0.04 2.99 2.73 3n7uG1 THR 193 H -0.04 0.15 0.26 -0.55 8.28 8.10 3n7uG1 THR 193 HA -0.01 0.34 1.07 -0.75 4.39 5.03 3n7uG1 THR 193 HB -0.03 -0.02 0.34 -0.04 4.32 4.56 3n7uG1 THR 193 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 3n7uG1 ILE 194 H -0.01 0.61 0.32 -0.55 8.25 8.61 3n7uG1 ILE 194 HA -0.04 0.24 1.06 -0.75 4.18 4.69 3n7uG1 ILE 194 HB -0.02 -0.03 0.04 -0.04 1.89 1.83 3n7uG1 ILE 194 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 3n7uG1 ILE 194 HG13 -0.04 -0.05 -0.54 -0.04 1.21 0.53 3n7uG1 ILE 194 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 3n7uG1 ILE 194 HD13 -0.07 -0.00 -0.13 -0.04 0.88 0.64 3n7uG1 GLY 195 H -0.02 0.73 0.37 -0.55 8.43 8.96 3n7uG1 GLY 195 HA2 0.04 0.31 0.97 -0.51 4.01 4.82 3n7uG1 GLY 195 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 3n7uG1 THR 196 H 0.09 0.58 0.31 -0.55 8.28 8.70 3n7uG1 THR 196 HA 0.02 0.17 1.10 -0.75 4.39 4.92 3n7uG1 THR 196 HB 0.01 -0.01 0.04 -0.04 4.32 4.32 3n7uG1 THR 196 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 3n7uG1 VAL 197 H 0.04 0.75 0.26 -0.55 8.24 8.74 3n7uG1 VAL 197 HA 0.18 0.09 0.81 -0.75 4.13 4.46 3n7uG1 VAL 197 HB 0.09 -0.11 0.25 -0.04 2.12 2.31 3n7uG1 VAL 197 HG13 0.26 -0.01 -0.05 -0.04 0.97 1.12 3n7uG1 VAL 197 HG23 0.14 0.03 -0.10 -0.04 0.95 0.98 3n7uG1 GLY 198 H 0.15 0.75 0.19 -0.55 8.43 8.97 3n7uG1 GLY 198 HA2 0.07 -0.11 0.46 -0.51 4.01 3.92 3n7uG1 GLY 198 HA3 0.05 0.22 0.64 -0.51 4.01 4.42 3n7uG1 ALA 199 H 0.06 0.12 0.04 -0.55 8.40 8.07 3n7uG1 ALA 199 HA -0.01 0.09 0.68 -0.75 4.34 4.35 3n7uG1 ALA 199 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.33 3n7uG1 GLY 200 H 0.01 0.14 -0.08 -0.55 8.43 7.95 3n7uG1 GLY 200 HA2 -0.00 0.23 0.67 -0.51 4.01 4.40 3n7uG1 GLY 200 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 3n7uG1 ARG 201 H 0.01 0.14 0.11 -0.55 8.46 8.16 3n7uG1 ARG 201 HA -0.01 0.17 0.30 -0.75 4.34 4.04 3n7uG1 ARG 201 HB2 0.02 -0.08 0.16 -0.04 1.90 1.95 3n7uG1 ARG 201 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 3n7uG1 ARG 201 HG2 0.01 0.09 0.02 -0.04 1.67 1.75 3n7uG1 ARG 201 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 3n7uG1 ARG 201 HD2 0.02 -0.11 0.05 -0.04 3.22 3.14 3n7uG1 ARG 201 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 3n7uG1 ILE 202 H 0.01 0.07 -0.07 -0.55 8.25 7.71 3n7uG1 ILE 202 HA 0.00 0.13 0.38 -0.75 4.18 3.93 3n7uG1 ILE 202 HB 0.01 0.01 0.01 -0.04 1.89 1.87 3n7uG1 ILE 202 HG12 0.02 0.05 0.06 -0.04 1.49 1.59 3n7uG1 ILE 202 HG13 0.02 -0.13 0.03 -0.04 1.21 1.09 3n7uG1 ILE 202 HG23 -0.00 0.04 -0.19 -0.04 0.93 0.74 3n7uG1 ILE 202 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 3n7uG1 GLY 203 H -0.01 -0.00 -0.33 -0.55 8.43 7.55 3n7uG1 GLY 203 HA2 -0.02 0.10 0.32 -0.51 4.01 3.90 3n7uG1 GLY 203 HA3 -0.02 0.15 0.23 -0.51 4.01 3.86 3n7uG1 LYS 204 H -0.04 0.42 -0.38 -0.55 8.42 7.86 3n7uG1 LYS 204 HA -0.09 0.07 0.34 -0.75 4.32 3.89 3n7uG1 LYS 204 HB2 -0.04 0.03 0.05 -0.04 1.87 1.88 3n7uG1 LYS 204 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 3n7uG1 LYS 204 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.23 3n7uG1 LYS 204 HG3 -0.06 0.31 -0.11 -0.04 1.46 1.55 3n7uG1 LYS 204 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.42 3n7uG1 LYS 204 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 3n7uG1 LYS 204 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 3n7uG1 LYS 204 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.84 3n7uG1 LEU 205 H -0.02 0.40 -0.14 -0.55 8.37 8.06 3n7uG1 LEU 205 HA -0.02 0.05 0.39 -0.75 4.35 4.03 3n7uG1 LEU 205 HB2 -0.01 0.05 0.08 -0.04 1.64 1.73 3n7uG1 LEU 205 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3n7uG1 LEU 205 HG -0.01 0.21 0.05 -0.04 1.64 1.84 3n7uG1 LEU 205 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.61 3n7uG1 LEU 205 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 3n7uG1 LEU 206 H -0.02 0.58 -0.19 -0.55 8.37 8.19 3n7uG1 LEU 206 HA -0.03 0.04 0.54 -0.75 4.35 4.14 3n7uG1 LEU 206 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.54 3n7uG1 LEU 206 HB3 -0.03 0.10 0.11 -0.04 1.64 1.78 3n7uG1 LEU 206 HG -0.04 0.05 -0.37 -0.04 1.64 1.24 3n7uG1 LEU 206 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 3n7uG1 LEU 206 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.68 3n7uG1 LEU 207 H -0.04 0.45 -0.17 -0.55 8.37 8.07 3n7uG1 LEU 207 HA -0.02 0.04 0.29 -0.75 4.35 3.91 3n7uG1 LEU 207 HB2 -0.07 0.04 0.13 -0.04 1.64 1.70 3n7uG1 LEU 207 HB3 -0.04 0.01 0.01 -0.04 1.64 1.58 3n7uG1 LEU 207 HG -0.05 0.12 0.06 -0.04 1.64 1.74 3n7uG1 LEU 207 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.55 3n7uG1 LEU 207 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 3n7uG1 GLN 208 H -0.02 0.36 -0.28 -0.55 8.47 7.99 3n7uG1 GLN 208 HA 0.00 0.09 0.38 -0.75 4.36 4.08 3n7uG1 GLN 208 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 3n7uG1 GLN 208 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.95 3n7uG1 GLN 208 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.33 3n7uG1 GLN 208 HG3 -0.03 0.13 0.04 -0.04 2.39 2.48 3n7uG1 GLN 208 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 3n7uG1 GLN 208 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.61 3n7uG1 ARG 209 H 0.01 0.31 -0.22 -0.55 8.46 8.01 3n7uG1 ARG 209 HA 0.07 0.08 0.69 -0.75 4.34 4.43 3n7uG1 ARG 209 HB2 0.01 0.09 0.12 -0.04 1.90 2.07 3n7uG1 ARG 209 HB3 0.07 -0.04 0.02 -0.04 1.80 1.80 3n7uG1 ARG 209 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 3n7uG1 ARG 209 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 3n7uG1 ARG 209 HD2 -0.00 0.12 -0.09 -0.04 3.22 3.21 3n7uG1 ARG 209 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 3n7uG1 LEU 210 H 0.02 0.47 -0.11 -0.55 8.37 8.20 3n7uG1 LEU 210 HA 0.05 0.02 0.54 -0.75 4.35 4.19 3n7uG1 LEU 210 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 3n7uG1 LEU 210 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.51 3n7uG1 LEU 210 HG -0.09 0.02 -0.04 -0.04 1.64 1.48 3n7uG1 LEU 210 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 3n7uG1 LEU 210 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.54 3n7uG1 LYS 211 H 0.06 0.24 -0.29 -0.55 8.42 7.89 3n7uG1 LYS 211 HA 0.06 0.09 0.36 -0.75 4.32 4.07 3n7uG1 LYS 211 HB2 0.03 0.01 0.20 -0.04 1.87 2.06 3n7uG1 LYS 211 HB3 0.04 0.09 0.13 -0.04 1.79 2.01 3n7uG1 LYS 211 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 3n7uG1 LYS 211 HG3 0.02 -0.09 -0.27 -0.04 1.46 1.09 3n7uG1 LYS 211 HD2 0.03 0.14 0.06 -0.04 1.69 1.87 3n7uG1 LYS 211 HD3 0.01 0.55 0.17 -0.04 1.68 2.37 3n7uG1 LYS 211 HE2 0.02 -0.10 -0.01 -0.04 2.99 2.87 3n7uG1 LYS 211 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 3n7uG1 PRO 212 HA -0.01 0.08 0.32 -0.51 4.44 4.32 3n7uG1 PRO 212 HB2 -0.21 0.00 0.01 -0.04 2.28 2.04 3n7uG1 PRO 212 HB3 -0.07 -0.03 0.11 -0.04 2.02 1.98 3n7uG1 PRO 212 HG2 -0.04 0.02 0.02 -0.04 2.03 2.00 3n7uG1 PRO 212 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 3n7uG1 PRO 212 HD2 0.21 0.34 -0.34 -0.04 3.68 3.85 3n7uG1 PRO 212 HD3 0.07 0.15 -0.08 -0.04 3.65 3.75 3n7uG1 PHE 213 H 0.32 0.57 -0.45 -0.55 8.34 8.22 3n7uG1 PHE 213 HA -0.01 0.10 0.71 -0.75 4.62 4.67 3n7uG1 PHE 213 HB2 -0.01 0.17 0.03 -0.04 3.15 3.29 3n7uG1 PHE 213 HB3 -0.01 -0.11 -0.02 -0.04 3.06 2.88 3n7uG1 PHE 213 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 3n7uG1 PHE 213 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 3n7uG1 PHE 213 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.15 3n7uG1 GLY 214 H 0.09 0.40 -0.07 -0.55 8.43 8.31 3n7uG1 GLY 214 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 3n7uG1 GLY 214 HA3 0.04 0.00 0.47 -0.51 4.01 4.02 3n7uG1 CYS 215 H 0.07 0.15 0.02 -0.55 8.50 8.19 3n7uG1 CYS 215 HA 0.03 0.09 0.91 -0.75 4.58 4.86 3n7uG1 CYS 215 HB2 0.02 -0.06 -0.15 -0.04 2.97 2.74 3n7uG1 CYS 215 HB3 0.00 0.29 0.07 -0.04 2.97 3.29 3n7uG1 ASN 216 H 0.01 0.66 0.09 -0.55 8.53 8.74 3n7uG1 ASN 216 HA 0.02 0.13 0.85 -0.75 4.76 5.01 3n7uG1 ASN 216 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 3n7uG1 ASN 216 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 3n7uG1 ASN 216 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.90 3n7uG1 ASN 216 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3n7uG1 LEU 217 H 0.03 0.30 0.08 -0.55 8.37 8.24 3n7uG1 LEU 217 HA 0.03 0.26 0.88 -0.75 4.35 4.76 3n7uG1 LEU 217 HB2 0.05 0.05 -0.11 -0.04 1.64 1.59 3n7uG1 LEU 217 HB3 0.05 -0.05 -0.07 -0.04 1.64 1.53 3n7uG1 LEU 217 HG 0.03 0.06 -0.22 -0.04 1.64 1.47 3n7uG1 LEU 217 HD13 0.02 0.03 -0.12 -0.04 0.93 0.83 3n7uG1 LEU 217 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 3n7uG1 LEU 218 H 0.05 0.76 0.46 -0.55 8.37 9.10 3n7uG1 LEU 218 HA 0.10 0.14 0.99 -0.75 4.35 4.83 3n7uG1 LEU 218 HB2 0.03 -0.08 -0.02 -0.04 1.64 1.53 3n7uG1 LEU 218 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 3n7uG1 LEU 218 HG 0.02 0.04 -0.28 -0.04 1.64 1.38 3n7uG1 LEU 218 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 3n7uG1 LEU 218 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 3n7uG1 TYR 219 H 0.05 0.64 0.22 -0.55 8.29 8.65 3n7uG1 TYR 219 HA 0.06 0.16 0.63 -0.75 4.56 4.66 3n7uG1 TYR 219 HB2 0.07 0.04 0.01 -0.04 3.06 3.13 3n7uG1 TYR 219 HB3 0.05 0.05 -0.22 -0.04 2.98 2.82 3n7uG1 TYR 219 HD2 0.11 -0.00 -0.45 -0.04 7.15 6.76 3n7uG1 TYR 219 HE2 0.08 0.11 -0.17 -0.04 6.85 6.83 3n7uG1 HIS 220 H 0.21 0.59 0.30 -0.55 8.41 8.97 3n7uG1 HIS 220 HA -0.19 0.21 0.90 -0.75 4.63 4.79 3n7uG1 HIS 220 HB2 -0.12 0.13 0.00 -0.04 3.26 3.23 3n7uG1 HIS 220 HB3 0.00 -0.06 0.09 -0.04 3.20 3.19 3n7uG1 HIS 220 HD2 0.04 -0.08 -0.22 -0.04 6.97 6.66 3n7uG1 HIS 220 HE1 -0.05 0.14 0.02 -0.04 7.75 7.82 3n7uG1 ASP 221 H -0.34 0.49 0.13 -0.55 8.40 8.14 3n7uG1 ASP 221 HA -0.18 0.03 0.47 -0.75 4.63 4.19 3n7uG1 ASP 221 HB2 0.17 -0.01 -0.19 -0.04 2.71 2.64 3n7uG1 ASP 221 HB3 0.18 0.35 -0.07 -0.04 2.70 3.11 3n7uG1 ARG 222 H -0.06 0.12 0.11 -0.55 8.46 8.08 3n7uG1 ARG 222 HA 0.02 0.15 0.66 -0.75 4.34 4.42 3n7uG1 ARG 222 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 3n7uG1 ARG 222 HB3 0.03 0.05 0.05 -0.04 1.80 1.88 3n7uG1 ARG 222 HG2 0.04 0.05 0.06 -0.04 1.67 1.78 3n7uG1 ARG 222 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 3n7uG1 ARG 222 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 3n7uG1 ARG 222 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 3n7uG1 LEU 223 H 0.03 0.01 -0.22 -0.55 8.37 7.65 3n7uG1 LEU 223 HA -0.02 0.20 0.89 -0.75 4.35 4.66 3n7uG1 LEU 223 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 3n7uG1 LEU 223 HB3 -0.02 0.11 -0.05 -0.04 1.64 1.63 3n7uG1 LEU 223 HG 0.01 -0.12 -0.23 -0.04 1.64 1.27 3n7uG1 LEU 223 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3n7uG1 LEU 223 HD23 0.00 0.05 -0.06 -0.04 0.89 0.84 3n7uG1 GLN 224 H -0.18 0.14 0.07 -0.55 8.47 7.96 3n7uG1 GLN 224 HA -0.47 0.06 0.47 -0.75 4.36 3.66 3n7uG1 GLN 224 HB2 -0.94 -0.00 0.03 -0.04 2.15 1.19 3n7uG1 GLN 224 HB3 -0.33 -0.00 0.04 -0.04 2.02 1.68 3n7uG1 GLN 224 HG2 -0.26 0.31 -0.03 -0.04 2.40 2.38 3n7uG1 GLN 224 HG3 -1.02 -0.08 0.05 -0.04 2.39 1.30 3n7uG1 GLN 224 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 3n7uG1 GLN 224 HE22 -0.05 0.00 0.01 -0.04 7.69 7.60 3n7uG1 MET 225 H 0.14 0.09 0.10 -0.55 8.47 8.25 3n7uG1 MET 225 HA -0.06 0.07 0.56 -0.75 4.52 4.33 3n7uG1 MET 225 HB2 -0.08 0.04 -0.02 -0.04 2.15 2.05 3n7uG1 MET 225 HB3 -0.10 -0.09 0.10 -0.04 2.03 1.89 3n7uG1 MET 225 HG2 -0.17 0.08 0.01 -0.04 2.63 2.50 3n7uG1 MET 225 HG3 -0.54 -0.02 -0.00 -0.04 2.56 1.97 3n7uG1 MET 225 HE3 -0.55 0.02 -0.18 -0.04 2.10 1.35 3n7uG1 ALA 226 H -0.04 0.06 0.14 -0.55 8.40 8.02 3n7uG1 ALA 226 HA -0.03 0.19 0.48 -0.75 4.34 4.22 3n7uG1 ALA 226 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 3n7uG1 PRO 227 HA 0.01 0.13 0.48 -0.51 4.44 4.56 3n7uG1 PRO 227 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 3n7uG1 PRO 227 HB3 0.00 0.09 0.12 -0.04 2.02 2.18 3n7uG1 PRO 227 HG2 -0.01 0.01 0.10 -0.04 2.03 2.10 3n7uG1 PRO 227 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3n7uG1 PRO 227 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 3n7uG1 PRO 227 HD3 -0.02 0.22 0.19 -0.04 3.65 3.99 3n7uG1 GLU 228 H -0.01 0.10 -0.18 -0.55 8.60 7.97 3n7uG1 GLU 228 HA -0.00 0.16 0.45 -0.75 4.29 4.14 3n7uG1 GLU 228 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.05 3n7uG1 GLU 228 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 3n7uG1 GLU 228 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 3n7uG1 GLU 228 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 3n7uG1 LEU 229 H -0.02 0.08 -0.23 -0.55 8.37 7.65 3n7uG1 LEU 229 HA -0.03 0.10 0.50 -0.75 4.35 4.17 3n7uG1 LEU 229 HB2 -0.05 0.02 0.09 -0.04 1.64 1.65 3n7uG1 LEU 229 HB3 -0.09 0.06 -0.10 -0.04 1.64 1.47 3n7uG1 LEU 229 HG -0.03 -0.04 0.00 -0.04 1.64 1.53 3n7uG1 LEU 229 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 3n7uG1 LEU 229 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 3n7uG1 GLU 230 H -0.01 0.36 -0.19 -0.55 8.60 8.22 3n7uG1 GLU 230 HA 0.03 0.06 0.46 -0.75 4.29 4.09 3n7uG1 GLU 230 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 3n7uG1 GLU 230 HB3 0.10 0.09 0.03 -0.04 1.99 2.17 3n7uG1 GLU 230 HG2 0.23 0.01 -0.00 -0.04 2.34 2.54 3n7uG1 GLU 230 HG3 0.06 0.07 -0.13 -0.04 2.34 2.31 3n7uG1 LYS 231 H 0.01 0.40 -0.25 -0.55 8.42 8.03 3n7uG1 LYS 231 HA 0.02 0.09 0.37 -0.75 4.32 4.04 3n7uG1 LYS 231 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 3n7uG1 LYS 231 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 3n7uG1 LYS 231 HG2 0.01 0.05 -0.46 -0.04 1.46 1.02 3n7uG1 LYS 231 HG3 0.01 0.00 -0.01 -0.04 1.46 1.43 3n7uG1 LYS 231 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3n7uG1 LYS 231 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3n7uG1 LYS 231 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 3n7uG1 LYS 231 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3n7uG1 GLU 232 H -0.00 0.48 -0.06 -0.55 8.60 8.46 3n7uG1 GLU 232 HA 0.00 0.07 0.54 -0.75 4.29 4.15 3n7uG1 GLU 232 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 3n7uG1 GLU 232 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 3n7uG1 GLU 232 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 3n7uG1 GLU 232 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 3n7uG1 THR 233 H -0.00 0.49 -0.17 -0.55 8.28 8.05 3n7uG1 THR 233 HA 0.00 0.12 0.50 -0.75 4.39 4.26 3n7uG1 THR 233 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 3n7uG1 THR 233 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 3n7uG1 GLY 234 H 0.02 0.27 -0.31 -0.55 8.43 7.86 3n7uG1 GLY 234 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 3n7uG1 GLY 234 HA3 0.03 0.08 0.57 -0.51 4.01 4.18 3n7uG1 ALA 235 H 0.05 0.04 -0.13 -0.55 8.40 7.81 3n7uG1 ALA 235 HA 0.11 0.39 0.62 -0.75 4.34 4.71 3n7uG1 ALA 235 HB3 0.11 -0.04 -0.18 -0.04 1.41 1.25 3n7uG1 LYS 236 H 0.16 0.54 0.33 -0.55 8.42 8.89 3n7uG1 LYS 236 HA 0.16 0.06 0.75 -0.75 4.32 4.53 3n7uG1 LYS 236 HB2 0.07 0.06 0.00 -0.04 1.87 1.96 3n7uG1 LYS 236 HB3 0.05 0.04 0.16 -0.04 1.79 2.00 3n7uG1 LYS 236 HG2 0.00 0.09 -0.24 -0.04 1.46 1.28 3n7uG1 LYS 236 HG3 0.05 -0.07 0.01 -0.04 1.46 1.42 3n7uG1 LYS 236 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 3n7uG1 LYS 236 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 3n7uG1 LYS 236 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3n7uG1 LYS 236 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3n7uG1 PHE 237 H 0.13 0.11 0.17 -0.55 8.34 8.20 3n7uG1 PHE 237 HA -1.04 0.20 0.52 -0.75 4.62 3.55 3n7uG1 PHE 237 HB2 -0.26 -0.02 0.11 -0.04 3.15 2.94 3n7uG1 PHE 237 HB3 -0.14 -0.01 0.12 -0.04 3.06 2.99 3n7uG1 PHE 237 HD2 -0.51 0.01 -0.07 -0.04 7.28 6.67 3n7uG1 PHE 237 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.15 3n7uG1 PHE 237 HZ -0.07 0.10 -0.11 -0.04 7.32 7.20 3n7uG1 VAL 238 H -0.63 0.62 0.30 -0.55 8.24 7.98 3n7uG1 VAL 238 HA -0.31 0.12 0.78 -0.75 4.13 3.96 3n7uG1 VAL 238 HB -0.16 -0.05 0.01 -0.04 2.12 1.88 3n7uG1 VAL 238 HG13 -0.13 0.01 -0.18 -0.04 0.97 0.63 3n7uG1 VAL 238 HG23 -0.10 0.06 -0.17 -0.04 0.95 0.69 3n7uG1 GLU 239 H -0.41 0.18 0.02 -0.55 8.60 7.85 3n7uG1 GLU 239 HA -0.73 0.10 0.26 -0.75 4.29 3.17 3n7uG1 GLU 239 HB2 -0.20 0.03 0.05 -0.04 2.09 1.93 3n7uG1 GLU 239 HB3 -0.13 -0.02 0.09 -0.04 1.99 1.89 3n7uG1 GLU 239 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.08 3n7uG1 GLU 239 HG3 0.05 0.03 0.03 -0.04 2.34 2.40 3n7uG1 ASP 240 H -0.14 0.10 -0.11 -0.55 8.40 7.71 3n7uG1 ASP 240 HA -0.07 0.12 0.69 -0.75 4.63 4.62 3n7uG1 ASP 240 HB2 -0.06 0.07 0.04 -0.04 2.71 2.71 3n7uG1 ASP 240 HB3 -0.08 0.02 0.12 -0.04 2.70 2.71 3n7uG1 LEU 241 H -0.32 0.23 0.11 -0.55 8.37 7.84 3n7uG1 LEU 241 HA -0.46 0.10 0.32 -0.75 4.35 3.56 3n7uG1 LEU 241 HB2 -1.23 0.03 0.06 -0.04 1.64 0.45 3n7uG1 LEU 241 HB3 -0.36 -0.01 0.08 -0.04 1.64 1.31 3n7uG1 LEU 241 HG -0.21 0.04 -0.24 -0.04 1.64 1.19 3n7uG1 LEU 241 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.71 3n7uG1 LEU 241 HD23 -0.16 0.00 -0.07 -0.04 0.89 0.62 3n7uG1 ASN 242 H -0.15 0.06 -0.20 -0.55 8.53 7.70 3n7uG1 ASN 242 HA -0.10 0.10 0.36 -0.75 4.76 4.37 3n7uG1 ASN 242 HB2 -0.08 -0.05 -0.03 -0.04 2.88 2.69 3n7uG1 ASN 242 HB3 -0.07 0.10 0.01 -0.04 2.79 2.79 3n7uG1 ASN 242 HD21 -0.08 0.01 -0.00 -0.04 7.03 6.92 3n7uG1 ASN 242 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.62 3n7uG1 GLU 243 H -0.11 0.27 -0.52 -0.55 8.60 7.70 3n7uG1 GLU 243 HA -0.06 0.13 0.49 -0.75 4.29 4.09 3n7uG1 GLU 243 HB2 -0.07 -0.10 0.03 -0.04 2.09 1.91 3n7uG1 GLU 243 HB3 -0.10 0.12 0.05 -0.04 1.99 2.02 3n7uG1 GLU 243 HG2 -0.07 0.04 -0.22 -0.04 2.34 2.05 3n7uG1 GLU 243 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 3n7uG1 MET 244 H -0.10 0.26 -0.09 -0.55 8.47 7.99 3n7uG1 MET 244 HA -0.05 0.11 0.51 -0.75 4.52 4.34 3n7uG1 MET 244 HB2 -0.08 -0.05 -0.02 -0.04 2.15 1.96 3n7uG1 MET 244 HB3 -0.06 0.03 0.02 -0.04 2.03 1.98 3n7uG1 MET 244 HG2 -0.01 0.04 -0.25 -0.04 2.63 2.37 3n7uG1 MET 244 HG3 -0.02 0.03 -0.08 -0.04 2.56 2.44 3n7uG1 MET 244 HE3 0.06 0.01 -0.27 -0.04 2.10 1.86 3n7uG1 LEU 245 H -0.05 0.32 -0.15 -0.55 8.37 7.94 3n7uG1 LEU 245 HA 0.01 -0.06 0.14 -0.75 4.35 3.68 3n7uG1 LEU 245 HB2 -0.02 0.12 -0.01 -0.04 1.64 1.69 3n7uG1 LEU 245 HB3 0.03 0.02 -0.17 -0.04 1.64 1.49 3n7uG1 LEU 245 HG -0.06 0.16 -0.06 -0.04 1.64 1.64 3n7uG1 LEU 245 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 3n7uG1 LEU 245 HD23 0.12 -0.04 -0.10 -0.04 0.89 0.84 3n7uG1 PRO 246 HA 0.00 0.08 0.29 -0.51 4.44 4.30 3n7uG1 PRO 246 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.16 3n7uG1 PRO 246 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 3n7uG1 PRO 246 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 3n7uG1 PRO 246 HG3 -0.00 0.26 0.11 -0.04 2.03 2.35 3n7uG1 PRO 246 HD2 -0.03 0.16 -0.27 -0.04 3.68 3.50 3n7uG1 PRO 246 HD3 -0.03 0.03 -0.01 -0.04 3.65 3.60 3n7uG1 LYS 247 H -0.02 0.36 -0.42 -0.55 8.42 7.78 3n7uG1 LYS 247 HA -0.02 0.06 0.42 -0.75 4.32 4.02 3n7uG1 LYS 247 HB2 -0.02 0.11 0.02 -0.04 1.87 1.94 3n7uG1 LYS 247 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3n7uG1 LYS 247 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.35 3n7uG1 LYS 247 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.38 3n7uG1 LYS 247 HD2 -0.03 0.32 0.10 -0.04 1.69 2.03 3n7uG1 LYS 247 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3n7uG1 LYS 247 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 3n7uG1 LYS 247 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3n7uG1 CYS 248 H -0.02 0.40 -0.23 -0.55 8.50 8.10 3n7uG1 CYS 248 HA -0.03 0.06 0.50 -0.75 4.58 4.36 3n7uG1 CYS 248 HB2 -0.02 0.04 0.01 -0.04 2.97 2.97 3n7uG1 CYS 248 HB3 -0.03 0.12 -0.14 -0.04 2.97 2.88 3n7uG1 ASP 249 H -0.05 0.29 0.39 -0.55 8.40 8.49 3n7uG1 ASP 249 HA -0.08 0.13 0.71 -0.75 4.63 4.63 3n7uG1 ASP 249 HB2 -0.07 0.05 0.23 -0.04 2.71 2.88 3n7uG1 ASP 249 HB3 -0.11 0.02 0.13 -0.04 2.70 2.71 3n7uG1 VAL 250 H -0.06 0.44 0.27 -0.55 8.24 8.35 3n7uG1 VAL 250 HA -0.08 0.34 0.98 -0.75 4.13 4.61 3n7uG1 VAL 250 HB -0.07 -0.12 0.10 -0.04 2.12 1.99 3n7uG1 VAL 250 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.67 3n7uG1 VAL 250 HG23 -0.08 0.00 -0.15 -0.04 0.95 0.68 3n7uG1 ILE 251 H -0.09 0.55 0.31 -0.55 8.25 8.47 3n7uG1 ILE 251 HA -0.05 0.30 0.99 -0.75 4.18 4.67 3n7uG1 ILE 251 HB -0.04 -0.09 0.06 -0.04 1.89 1.78 3n7uG1 ILE 251 HG12 -0.07 0.11 -0.02 -0.04 1.49 1.47 3n7uG1 ILE 251 HG13 -0.14 -0.10 -0.04 -0.04 1.21 0.88 3n7uG1 ILE 251 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 3n7uG1 ILE 251 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 3n7uG1 VAL 252 H -0.05 0.60 0.36 -0.55 8.24 8.60 3n7uG1 VAL 252 HA -0.14 0.26 1.03 -0.75 4.13 4.54 3n7uG1 VAL 252 HB -0.05 -0.05 0.10 -0.04 2.12 2.07 3n7uG1 VAL 252 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 3n7uG1 VAL 252 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.60 3n7uG1 ILE 253 H -0.16 0.58 0.36 -0.55 8.25 8.48 3n7uG1 ILE 253 HA -0.07 0.11 0.69 -0.75 4.18 4.15 3n7uG1 ILE 253 HB -0.12 -0.19 0.27 -0.04 1.89 1.81 3n7uG1 ILE 253 HG12 -0.27 0.17 0.07 -0.04 1.49 1.42 3n7uG1 ILE 253 HG13 -0.27 -0.01 0.00 -0.04 1.21 0.89 3n7uG1 ILE 253 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.85 3n7uG1 ILE 253 HD13 -0.59 0.01 -0.10 -0.04 0.88 0.16 3n7uG1 ASN 254 H 0.01 0.69 0.30 -0.55 8.53 8.99 3n7uG1 ASN 254 HA -0.01 0.06 0.70 -0.75 4.76 4.76 3n7uG1 ASN 254 HB2 0.01 0.19 -0.22 -0.04 2.88 2.82 3n7uG1 ASN 254 HB3 0.01 -0.24 0.05 -0.04 2.79 2.56 3n7uG1 ASN 254 HD21 -0.03 0.00 -0.23 -0.04 7.03 6.73 3n7uG1 ASN 254 HD22 -0.01 0.10 -0.20 -0.04 7.74 7.59 3n7uG1 MET 255 H 0.01 0.18 0.12 -0.55 8.47 8.24 3n7uG1 MET 255 HA -0.01 0.10 0.90 -0.75 4.52 4.75 3n7uG1 MET 255 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 3n7uG1 MET 255 HB3 -0.00 0.10 0.10 -0.04 2.03 2.18 3n7uG1 MET 255 HG2 0.04 -0.08 0.00 -0.04 2.63 2.56 3n7uG1 MET 255 HG3 0.07 0.21 -0.23 -0.04 2.56 2.57 3n7uG1 MET 255 HE3 0.16 0.00 -0.02 -0.04 2.10 2.20 3n7uG1 PRO 256 HA -0.05 0.07 0.43 -0.51 4.44 4.38 3n7uG1 PRO 256 HB2 -0.68 0.10 -0.14 -0.04 2.28 1.52 3n7uG1 PRO 256 HB3 -0.31 -0.06 0.05 -0.04 2.02 1.66 3n7uG1 PRO 256 HG2 -0.43 0.24 -0.03 -0.04 2.03 1.76 3n7uG1 PRO 256 HG3 -0.17 -0.05 0.02 -0.04 2.03 1.79 3n7uG1 PRO 256 HD2 -0.13 0.19 0.17 -0.04 3.68 3.87 3n7uG1 PRO 256 HD3 -0.07 0.06 0.26 -0.04 3.65 3.85 3n7uG1 LEU 257 H 0.02 0.08 0.08 -0.55 8.37 8.01 3n7uG1 LEU 257 HA 0.03 0.15 0.72 -0.75 4.35 4.49 3n7uG1 LEU 257 HB2 0.07 -0.05 -0.01 -0.04 1.64 1.61 3n7uG1 LEU 257 HB3 0.11 -0.07 0.12 -0.04 1.64 1.76 3n7uG1 LEU 257 HG 0.09 0.06 -0.31 -0.04 1.64 1.44 3n7uG1 LEU 257 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.69 3n7uG1 LEU 257 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.81 3n7uG1 THR 258 H 0.02 0.19 0.10 -0.55 8.28 8.05 3n7uG1 THR 258 HA 0.12 0.20 0.80 -0.75 4.39 4.76 3n7uG1 THR 258 HB 0.04 0.27 0.15 -0.04 4.32 4.74 3n7uG1 THR 258 HG23 -0.25 0.09 -0.24 -0.04 1.22 0.79 3n7uG1 GLU 259 H 0.08 0.25 0.18 -0.55 8.60 8.56 3n7uG1 GLU 259 HA 0.04 0.09 0.49 -0.75 4.29 4.16 3n7uG1 GLU 259 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 3n7uG1 GLU 259 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 3n7uG1 GLU 259 HG2 0.03 0.06 -0.06 -0.04 2.34 2.33 3n7uG1 GLU 259 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 3n7uG1 LYS 260 H 0.03 0.08 -0.17 -0.55 8.42 7.81 3n7uG1 LYS 260 HA 0.02 0.18 0.61 -0.75 4.32 4.38 3n7uG1 LYS 260 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 3n7uG1 LYS 260 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 3n7uG1 LYS 260 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 3n7uG1 LYS 260 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.34 3n7uG1 LYS 260 HD2 0.03 0.11 -0.03 -0.04 1.69 1.75 3n7uG1 LYS 260 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3n7uG1 LYS 260 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3n7uG1 LYS 260 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 3n7uG1 THR 261 H 0.03 -0.03 -0.17 -0.55 8.28 7.56 3n7uG1 THR 261 HA 0.05 0.18 0.57 -0.75 4.39 4.44 3n7uG1 THR 261 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 3n7uG1 THR 261 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 3n7uG1 ARG 262 H 0.04 0.36 -0.34 -0.55 8.46 7.97 3n7uG1 ARG 262 HA 0.07 -0.07 0.21 -0.75 4.34 3.79 3n7uG1 ARG 262 HB2 0.05 -0.02 -0.02 -0.04 1.90 1.87 3n7uG1 ARG 262 HB3 0.04 0.12 0.08 -0.04 1.80 2.00 3n7uG1 ARG 262 HG2 0.03 0.03 -0.26 -0.04 1.67 1.43 3n7uG1 ARG 262 HG3 0.05 -0.04 -0.08 -0.04 1.67 1.56 3n7uG1 ARG 262 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 3n7uG1 ARG 262 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3n7uG1 GLY 263 H 0.08 0.72 0.33 -0.55 8.43 9.03 3n7uG1 GLY 263 HA2 0.10 -0.01 -0.13 -0.51 4.01 3.46 3n7uG1 GLY 263 HA3 0.05 -0.06 0.30 -0.51 4.01 3.79 3n7uG1 MET 264 H 0.09 0.49 -0.26 -0.55 8.47 8.25 3n7uG1 MET 264 HA -0.03 0.05 0.45 -0.75 4.52 4.23 3n7uG1 MET 264 HB2 -0.09 -0.07 0.08 -0.04 2.15 2.03 3n7uG1 MET 264 HB3 0.02 0.14 0.06 -0.04 2.03 2.21 3n7uG1 MET 264 HG2 0.21 0.09 0.12 -0.04 2.63 3.00 3n7uG1 MET 264 HG3 -0.14 -0.03 -0.19 -0.04 2.56 2.16 3n7uG1 MET 264 HE3 -0.19 -0.01 -0.05 -0.04 2.10 1.81 3n7uG1 PHE 265 H 0.32 0.60 -0.03 -0.55 8.34 8.67 3n7uG1 PHE 265 HA 0.02 0.10 0.73 -0.75 4.62 4.71 3n7uG1 PHE 265 HB2 0.05 -0.03 0.13 -0.04 3.15 3.26 3n7uG1 PHE 265 HB3 0.03 0.02 0.06 -0.04 3.06 3.14 3n7uG1 PHE 265 HD2 0.02 0.06 -0.12 -0.04 7.28 7.21 3n7uG1 PHE 265 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 3n7uG1 PHE 265 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 3n7uG1 ASN 266 H -0.03 0.44 -0.15 -0.55 8.53 8.25 3n7uG1 ASN 266 HA 0.06 0.07 0.73 -0.75 4.76 4.87 3n7uG1 ASN 266 HB2 0.01 -0.17 0.21 -0.04 2.88 2.88 3n7uG1 ASN 266 HB3 0.02 0.26 0.09 -0.04 2.79 3.11 3n7uG1 ASN 266 HD21 -0.03 0.02 0.05 -0.04 7.03 7.02 3n7uG1 ASN 266 HD22 -0.01 0.04 0.06 -0.04 7.74 7.78 3n7uG1 LYS 267 H 0.02 0.15 0.13 -0.55 8.42 8.16 3n7uG1 LYS 267 HA 0.01 0.13 0.37 -0.75 4.32 4.08 3n7uG1 LYS 267 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 3n7uG1 LYS 267 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.84 3n7uG1 LYS 267 HG2 -0.02 0.05 -0.24 -0.04 1.46 1.21 3n7uG1 LYS 267 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.45 3n7uG1 LYS 267 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3n7uG1 LYS 267 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3n7uG1 LYS 267 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3n7uG1 LYS 267 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 3n7uG1 GLU 268 H -0.02 0.06 -0.08 -0.55 8.60 8.01 3n7uG1 GLU 268 HA -0.04 0.13 0.41 -0.75 4.29 4.05 3n7uG1 GLU 268 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 3n7uG1 GLU 268 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 3n7uG1 GLU 268 HG2 -0.05 0.03 -0.28 -0.04 2.34 1.99 3n7uG1 GLU 268 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28 3n7uG1 LEU 269 H -0.05 0.03 -0.23 -0.55 8.37 7.57 3n7uG1 LEU 269 HA -0.09 0.10 0.40 -0.75 4.35 4.00 3n7uG1 LEU 269 HB2 -0.20 0.01 0.15 -0.04 1.64 1.55 3n7uG1 LEU 269 HB3 -0.24 -0.03 0.16 -0.04 1.64 1.49 3n7uG1 LEU 269 HG -0.35 0.02 -0.11 -0.04 1.64 1.16 3n7uG1 LEU 269 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3n7uG1 LEU 269 HD23 -0.94 -0.01 -0.13 -0.04 0.89 -0.23 3n7uG1 ILE 270 H 0.03 0.56 -0.16 -0.55 8.25 8.13 3n7uG1 ILE 270 HA 0.17 0.03 0.37 -0.75 4.18 3.99 3n7uG1 ILE 270 HB 0.06 0.05 -0.03 -0.04 1.89 1.93 3n7uG1 ILE 270 HG12 0.19 0.01 -0.09 -0.04 1.49 1.56 3n7uG1 ILE 270 HG13 0.24 -0.11 -0.16 -0.04 1.21 1.14 3n7uG1 ILE 270 HG23 0.11 0.02 -0.19 -0.04 0.93 0.82 3n7uG1 ILE 270 HD13 0.10 -0.03 -0.29 -0.04 0.88 0.62 3n7uG1 GLY 271 H -0.02 0.30 -0.39 -0.55 8.43 7.77 3n7uG1 GLY 271 HA2 -0.27 0.02 0.31 -0.51 4.01 3.56 3n7uG1 GLY 271 HA3 -0.10 -0.01 0.27 -0.51 4.01 3.65 3n7uG1 LYS 272 H 0.01 0.26 -0.48 -0.55 8.42 7.66 3n7uG1 LYS 272 HA 0.02 0.07 0.46 -0.75 4.32 4.11 3n7uG1 LYS 272 HB2 -0.01 0.05 0.01 -0.04 1.87 1.88 3n7uG1 LYS 272 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.80 3n7uG1 LYS 272 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.33 3n7uG1 LYS 272 HG3 -0.04 0.18 0.09 -0.04 1.46 1.65 3n7uG1 LYS 272 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.55 3n7uG1 LYS 272 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 3n7uG1 LYS 272 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.85 3n7uG1 LYS 272 HE3 -0.07 -0.02 -0.18 -0.04 2.99 2.68 3n7uG1 LEU 273 H 0.16 0.34 -0.40 -0.55 8.37 7.92 3n7uG1 LEU 273 HA 0.05 0.01 0.39 -0.75 4.35 4.05 3n7uG1 LEU 273 HB2 0.13 0.13 0.00 -0.04 1.64 1.86 3n7uG1 LEU 273 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 3n7uG1 LEU 273 HG 0.15 0.04 0.03 -0.04 1.64 1.81 3n7uG1 LEU 273 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 3n7uG1 LEU 273 HD23 0.13 -0.04 -0.09 -0.04 0.89 0.85 3n7uG1 LYS 274 H -0.02 0.15 0.11 -0.55 8.42 8.10 3n7uG1 LYS 274 HA -0.03 -0.03 0.55 -0.75 4.32 4.05 3n7uG1 LYS 274 HB2 -0.04 0.26 0.13 -0.04 1.87 2.18 3n7uG1 LYS 274 HB3 -0.07 0.10 0.12 -0.04 1.79 1.89 3n7uG1 LYS 274 HG2 -0.09 0.10 -0.15 -0.04 1.46 1.28 3n7uG1 LYS 274 HG3 -0.06 -0.12 0.07 -0.04 1.46 1.31 3n7uG1 LYS 274 HD2 -0.04 0.09 -0.07 -0.04 1.69 1.63 3n7uG1 LYS 274 HD3 -0.06 0.04 -0.36 -0.04 1.68 1.26 3n7uG1 LYS 274 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 3n7uG1 LYS 274 HE3 -0.05 -0.07 0.00 -0.04 2.99 2.83 3n7uG1 LYS 275 H -0.07 0.04 0.18 -0.55 8.42 8.01 3n7uG1 LYS 275 HA -0.49 0.07 0.64 -0.75 4.32 3.78 3n7uG1 LYS 275 HB2 0.00 -0.03 0.19 -0.04 1.87 1.99 3n7uG1 LYS 275 HB3 -0.05 -0.02 0.13 -0.04 1.79 1.82 3n7uG1 LYS 275 HG2 0.02 -0.07 0.01 -0.04 1.46 1.38 3n7uG1 LYS 275 HG3 -0.02 0.10 -0.04 -0.04 1.46 1.45 3n7uG1 LYS 275 HD2 0.12 -0.00 -0.04 -0.04 1.69 1.72 3n7uG1 LYS 275 HD3 0.25 0.03 0.08 -0.04 1.68 2.00 3n7uG1 LYS 275 HE2 0.19 -0.05 0.01 -0.04 2.99 3.10 3n7uG1 LYS 275 HE3 0.22 0.05 0.04 -0.04 2.99 3.26 3n7uG1 GLY 276 H -0.22 0.34 0.28 -0.55 8.43 8.29 3n7uG1 GLY 276 HA2 -0.08 0.07 0.27 -0.51 4.01 3.77 3n7uG1 GLY 276 HA3 -0.08 0.04 0.54 -0.51 4.01 3.99 3n7uG1 VAL 277 H -0.20 0.48 -0.03 -0.55 8.24 7.93 3n7uG1 VAL 277 HA -0.10 0.16 0.37 -0.75 4.13 3.81 3n7uG1 VAL 277 HB -0.12 0.24 0.11 -0.04 2.12 2.30 3n7uG1 VAL 277 HG13 -0.09 0.01 0.03 -0.04 0.97 0.87 3n7uG1 VAL 277 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.72 3n7uG1 LEU 278 H -0.09 0.58 0.38 -0.55 8.37 8.71 3n7uG1 LEU 278 HA -0.08 0.22 1.00 -0.75 4.35 4.73 3n7uG1 LEU 278 HB2 -0.09 -0.05 0.24 -0.04 1.64 1.70 3n7uG1 LEU 278 HB3 -0.09 -0.09 0.02 -0.04 1.64 1.44 3n7uG1 LEU 278 HG -0.08 0.17 0.03 -0.04 1.64 1.72 3n7uG1 LEU 278 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 3n7uG1 LEU 278 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 3n7uG1 ILE 279 H -0.13 0.75 0.36 -0.55 8.25 8.69 3n7uG1 ILE 279 HA -0.17 0.28 1.05 -0.75 4.18 4.59 3n7uG1 ILE 279 HB -0.08 -0.04 0.16 -0.04 1.89 1.89 3n7uG1 ILE 279 HG12 -0.08 0.01 -0.20 -0.04 1.49 1.18 3n7uG1 ILE 279 HG13 -0.05 0.11 -0.25 -0.04 1.21 0.98 3n7uG1 ILE 279 HG23 -0.25 -0.05 -0.20 -0.04 0.93 0.39 3n7uG1 ILE 279 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 3n7uG1 VAL 280 H -0.22 0.66 0.42 -0.55 8.24 8.54 3n7uG1 VAL 280 HA -0.40 0.38 1.06 -0.75 4.13 4.42 3n7uG1 VAL 280 HB -0.17 -0.05 0.19 -0.04 2.12 2.05 3n7uG1 VAL 280 HG13 -0.17 -0.04 -0.04 -0.04 0.97 0.68 3n7uG1 VAL 280 HG23 -0.17 0.04 -0.18 -0.04 0.95 0.60 3n7uG1 ASN 281 H -0.46 0.70 0.26 -0.55 8.53 8.48 3n7uG1 ASN 281 HA -0.19 0.09 0.96 -0.75 4.76 4.87 3n7uG1 ASN 281 HB2 -0.27 0.09 -0.10 -0.04 2.88 2.56 3n7uG1 ASN 281 HB3 -0.31 0.06 0.10 -0.04 2.79 2.59 3n7uG1 ASN 281 HD21 0.09 0.29 -0.04 -0.04 7.03 7.33 3n7uG1 ASN 281 HD22 0.15 0.07 -0.03 -0.04 7.74 7.88 3n7uG1 ASN 282 H -0.11 0.30 0.04 -0.55 8.53 8.22 3n7uG1 ASN 282 HA -0.07 -0.02 0.79 -0.75 4.76 4.71 3n7uG1 ASN 282 HB2 -0.04 0.09 0.06 -0.04 2.88 2.95 3n7uG1 ASN 282 HB3 0.01 -0.04 0.18 -0.04 2.79 2.91 3n7uG1 ASN 282 HD21 -0.02 0.10 -0.08 -0.04 7.03 6.99 3n7uG1 ASN 282 HD22 0.02 -0.05 0.02 -0.04 7.74 7.68 3n7uG1 ALA 283 H -0.05 0.06 -0.24 -0.55 8.40 7.63 3n7uG1 ALA 283 HA 0.01 0.11 0.64 -0.75 4.34 4.34 3n7uG1 ALA 283 HB3 -0.01 0.09 -0.00 -0.04 1.41 1.44 3n7uG1 ARG 284 H 0.02 0.27 0.05 -0.55 8.46 8.25 3n7uG1 ARG 284 HA 0.01 0.16 0.30 -0.75 4.34 4.05 3n7uG1 ARG 284 HB2 0.06 -0.01 -0.06 -0.04 1.90 1.84 3n7uG1 ARG 284 HB3 0.07 -0.06 -0.02 -0.04 1.80 1.75 3n7uG1 ARG 284 HG2 0.05 0.10 -0.33 -0.04 1.67 1.45 3n7uG1 ARG 284 HG3 0.08 -0.13 -0.02 -0.04 1.67 1.55 3n7uG1 ARG 284 HD2 0.08 -0.03 0.03 -0.04 3.22 3.25 3n7uG1 ARG 284 HD3 0.01 0.15 0.18 -0.04 3.22 3.51 3n7uG1 GLY 285 H 0.07 0.21 -0.16 -0.55 8.43 8.01 3n7uG1 GLY 285 HA2 0.28 0.20 0.21 -0.51 4.01 4.18 3n7uG1 GLY 285 HA3 0.12 0.02 -0.03 -0.51 4.01 3.61 3n7uG1 ALA 286 H 0.09 0.04 -0.22 -0.55 8.40 7.76 3n7uG1 ALA 286 HA 0.08 0.29 0.30 -0.75 4.34 4.25 3n7uG1 ALA 286 HB3 0.05 0.00 0.02 -0.04 1.41 1.45 3n7uG1 ILE 287 H 0.11 0.15 -0.53 -0.55 8.25 7.43 3n7uG1 ILE 287 HA 0.12 0.16 0.66 -0.75 4.18 4.36 3n7uG1 ILE 287 HB 0.09 0.11 0.04 -0.04 1.89 2.09 3n7uG1 ILE 287 HG12 0.08 0.03 -0.08 -0.04 1.49 1.48 3n7uG1 ILE 287 HG13 0.08 -0.17 -0.12 -0.04 1.21 0.96 3n7uG1 ILE 287 HG23 0.21 0.02 -0.03 -0.04 0.93 1.08 3n7uG1 ILE 287 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.68 3n7uG1 MET 288 H 0.21 0.42 -0.06 -0.55 8.47 8.48 3n7uG1 MET 288 HA 0.26 0.10 0.69 -0.75 4.52 4.81 3n7uG1 MET 288 HB2 0.49 0.01 -0.07 -0.04 2.15 2.54 3n7uG1 MET 288 HB3 0.19 0.06 0.03 -0.04 2.03 2.27 3n7uG1 MET 288 HG2 0.21 0.02 0.06 -0.04 2.63 2.87 3n7uG1 MET 288 HG3 0.09 0.02 -0.02 -0.04 2.56 2.60 3n7uG1 MET 288 HE3 -0.07 0.03 -0.05 -0.04 2.10 1.96 3n7uG1 GLU 289 H 0.17 0.64 0.08 -0.55 8.60 8.94 3n7uG1 GLU 289 HA 0.09 0.12 0.80 -0.75 4.29 4.54 3n7uG1 GLU 289 HB2 0.09 0.10 0.20 -0.04 2.09 2.43 3n7uG1 GLU 289 HB3 0.07 -0.22 0.03 -0.04 1.99 1.83 3n7uG1 GLU 289 HG2 0.04 -0.03 0.09 -0.04 2.34 2.39 3n7uG1 GLU 289 HG3 0.06 0.09 0.01 -0.04 2.34 2.46 3n7uG1 ARG 290 H 0.02 0.18 0.11 -0.55 8.46 8.22 3n7uG1 ARG 290 HA 0.19 0.13 0.25 -0.75 4.34 4.16 3n7uG1 ARG 290 HB2 -0.27 0.07 0.13 -0.04 1.90 1.79 3n7uG1 ARG 290 HB3 -0.13 -0.06 0.16 -0.04 1.80 1.74 3n7uG1 ARG 290 HG2 -0.24 -0.02 -0.20 -0.04 1.67 1.17 3n7uG1 ARG 290 HG3 -0.93 0.02 0.04 -0.04 1.67 0.75 3n7uG1 ARG 290 HD2 -0.23 -0.03 0.00 -0.04 3.22 2.93 3n7uG1 ARG 290 HD3 -0.48 0.01 0.02 -0.04 3.22 2.73 3n7uG1 GLN 291 H 0.03 0.09 -0.03 -0.55 8.47 8.01 3n7uG1 GLN 291 HA 0.08 0.11 0.41 -0.75 4.36 4.20 3n7uG1 GLN 291 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 3n7uG1 GLN 291 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 3n7uG1 GLN 291 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 3n7uG1 GLN 291 HG3 0.03 -0.01 -0.10 -0.04 2.39 2.27 3n7uG1 GLN 291 HE21 0.04 0.07 -0.01 -0.04 6.97 7.03 3n7uG1 GLN 291 HE22 0.03 -0.02 0.01 -0.04 7.69 7.68 3n7uG1 ALA 292 H 0.08 0.03 -0.32 -0.55 8.40 7.65 3n7uG1 ALA 292 HA 0.04 0.05 0.36 -0.75 4.34 4.04 3n7uG1 ALA 292 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 3n7uG1 VAL 293 H 0.13 0.43 -0.20 -0.55 8.24 8.05 3n7uG1 VAL 293 HA -0.07 0.07 0.46 -0.75 4.13 3.83 3n7uG1 VAL 293 HB 0.13 0.12 0.10 -0.04 2.12 2.43 3n7uG1 VAL 293 HG13 -1.10 0.00 -0.19 -0.04 0.97 -0.36 3n7uG1 VAL 293 HG23 -0.21 0.01 -0.02 -0.04 0.95 0.69 3n7uG1 VAL 294 H 0.18 0.32 -0.10 -0.55 8.24 8.09 3n7uG1 VAL 294 HA 0.04 0.07 0.39 -0.75 4.13 3.87 3n7uG1 VAL 294 HB 0.10 0.03 0.15 -0.04 2.12 2.36 3n7uG1 VAL 294 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 3n7uG1 VAL 294 HG23 0.31 0.05 -0.02 -0.04 0.95 1.26 3n7uG1 ASP 295 H 0.05 0.56 -0.07 -0.55 8.40 8.39 3n7uG1 ASP 295 HA 0.03 0.03 0.40 -0.75 4.63 4.34 3n7uG1 ASP 295 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 3n7uG1 ASP 295 HB3 0.02 -0.01 0.01 -0.04 2.70 2.67 3n7uG1 ALA 296 H 0.02 0.46 -0.22 -0.55 8.40 8.11 3n7uG1 ALA 296 HA 0.05 0.05 0.37 -0.75 4.34 4.05 3n7uG1 ALA 296 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 3n7uG1 VAL 297 H -0.02 0.51 -0.14 -0.55 8.24 8.04 3n7uG1 VAL 297 HA -0.01 0.25 0.68 -0.75 4.13 4.30 3n7uG1 VAL 297 HB -0.04 0.04 0.15 -0.04 2.12 2.23 3n7uG1 VAL 297 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3n7uG1 VAL 297 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.71 3n7uG1 GLU 298 H 0.02 0.37 -0.18 -0.55 8.60 8.27 3n7uG1 GLU 298 HA 0.03 0.08 0.34 -0.75 4.29 3.99 3n7uG1 GLU 298 HB2 0.03 0.05 0.15 -0.04 2.09 2.27 3n7uG1 GLU 298 HB3 0.03 -0.05 0.07 -0.04 1.99 1.99 3n7uG1 GLU 298 HG2 0.05 0.09 0.03 -0.04 2.34 2.46 3n7uG1 GLU 298 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.23 3n7uG1 SER 299 H 0.03 0.18 -0.31 -0.55 8.46 7.82 3n7uG1 SER 299 HA 0.03 0.14 0.81 -0.75 4.49 4.71 3n7uG1 SER 299 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 3n7uG1 SER 299 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3n7uG1 GLY 300 H 0.04 0.30 -0.38 -0.55 8.43 7.83 3n7uG1 GLY 300 HA2 0.02 0.22 0.29 -0.51 4.01 4.03 3n7uG1 GLY 300 HA3 0.03 0.06 0.57 -0.51 4.01 4.16 3n7uG1 HIS 301 H 0.12 -0.01 -0.31 -0.55 8.41 7.66 3n7uG1 HIS 301 HA -0.00 -0.02 0.58 -0.75 4.63 4.44 3n7uG1 HIS 301 HB2 0.00 -0.05 0.07 -0.04 3.26 3.24 3n7uG1 HIS 301 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.13 3n7uG1 HIS 301 HD2 0.01 -0.08 -0.24 -0.04 6.97 6.62 3n7uG1 HIS 301 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 3n7uG1 ILE 302 H 0.05 0.52 -0.17 -0.55 8.25 8.10 3n7uG1 ILE 302 HA -0.07 0.21 0.85 -0.75 4.18 4.42 3n7uG1 ILE 302 HB -0.02 -0.07 -0.20 -0.04 1.89 1.56 3n7uG1 ILE 302 HG12 0.01 0.06 -0.09 -0.04 1.49 1.43 3n7uG1 ILE 302 HG13 0.07 -0.02 -0.25 -0.04 1.21 0.97 3n7uG1 ILE 302 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 3n7uG1 ILE 302 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.69 3n7uG1 GLY 303 H -0.07 0.55 -0.22 -0.55 8.43 8.14 3n7uG1 GLY 303 HA2 -0.02 0.04 0.46 -0.51 4.01 3.97 3n7uG1 GLY 303 HA3 -0.05 0.15 0.20 -0.51 4.01 3.81 3n7uG1 GLY 304 H -0.04 0.23 -0.12 -0.55 8.43 7.95 3n7uG1 GLY 304 HA2 -0.02 0.13 0.47 -0.51 4.01 4.08 3n7uG1 GLY 304 HA3 -0.04 0.06 0.19 -0.51 4.01 3.72 3n7uG1 TYR 305 H -0.01 0.37 0.08 -0.55 8.29 8.18 3n7uG1 TYR 305 HA -0.22 0.28 1.00 -0.75 4.56 4.87 3n7uG1 TYR 305 HB2 -0.28 0.04 -0.18 -0.04 3.06 2.59 3n7uG1 TYR 305 HB3 -0.33 0.01 0.03 -0.04 2.98 2.65 3n7uG1 TYR 305 HD2 -0.45 0.02 -0.18 -0.04 7.15 6.50 3n7uG1 TYR 305 HE2 -0.64 -0.03 -0.13 -0.04 6.85 6.01 3n7uG1 SER 306 H -0.70 0.68 0.37 -0.55 8.46 8.26 3n7uG1 SER 306 HA -0.23 0.03 0.65 -0.75 4.49 4.19 3n7uG1 SER 306 HB2 -0.15 0.06 -0.10 -0.04 3.95 3.72 3n7uG1 SER 306 HB3 -0.23 -0.03 0.08 -0.04 3.93 3.71 3n7uG1 GLY 307 H -0.22 0.39 0.20 -0.55 8.43 8.26 3n7uG1 GLY 307 HA2 -0.22 -0.03 0.46 -0.51 4.01 3.71 3n7uG1 GLY 307 HA3 -0.31 0.16 0.33 -0.51 4.01 3.68 3n7uG1 ASP 308 H -0.08 0.10 0.21 -0.55 8.40 8.09 3n7uG1 ASP 308 HA 0.15 0.49 0.99 -0.75 4.63 5.51 3n7uG1 ASP 308 HB2 0.21 0.10 0.25 -0.04 2.71 3.23 3n7uG1 ASP 308 HB3 0.08 0.04 0.04 -0.04 2.70 2.82 3n7uG1 VAL 309 H -0.14 0.18 0.04 -0.55 8.24 7.77 3n7uG1 VAL 309 HA 0.08 0.23 0.83 -0.75 4.13 4.52 3n7uG1 VAL 309 HB -0.06 -0.13 -0.15 -0.04 2.12 1.74 3n7uG1 VAL 309 HG13 -0.47 0.06 -0.25 -0.04 0.97 0.27 3n7uG1 VAL 309 HG23 -0.04 0.00 -0.43 -0.04 0.95 0.45 3n7uG1 TRP 310 H 0.28 0.25 0.17 -0.55 7.97 8.13 3n7uG1 TRP 310 HA -0.04 0.18 0.85 -0.75 4.62 4.86 3n7uG1 TRP 310 HB2 -0.08 0.07 -0.10 -0.04 3.23 3.07 3n7uG1 TRP 310 HB3 -0.33 0.06 -0.05 -0.04 3.23 2.86 3n7uG1 TRP 310 HD1 0.00 -0.06 -0.09 -0.04 7.22 7.03 3n7uG1 TRP 310 HE1 0.04 0.47 -0.08 -0.04 10.20 10.59 3n7uG1 TRP 310 HE3 -1.20 -0.03 -0.08 -0.04 7.59 6.24 3n7uG1 TRP 310 HZ2 0.02 0.05 -0.33 -0.04 7.44 7.13 3n7uG1 TRP 310 HZ3 -0.10 -0.11 -0.19 -0.04 7.13 6.68 3n7uG1 TRP 310 HH2 -0.00 0.07 -0.25 -0.04 7.19 6.97 3n7uG1 ASP 311 H -0.03 0.25 0.10 -0.55 8.40 8.17 3n7uG1 ASP 311 HA 0.09 0.09 0.70 -0.75 4.63 4.75 3n7uG1 ASP 311 HB2 0.02 -0.15 -0.06 -0.04 2.71 2.47 3n7uG1 ASP 311 HB3 -0.07 0.02 0.11 -0.04 2.70 2.73 3n7uG1 PRO 312 HA 0.09 0.04 0.28 -0.51 4.44 4.34 3n7uG1 PRO 312 HB2 0.08 0.09 0.04 -0.04 2.28 2.45 3n7uG1 PRO 312 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.95 3n7uG1 PRO 312 HG2 0.03 0.20 -0.04 -0.04 2.03 2.18 3n7uG1 PRO 312 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 3n7uG1 PRO 312 HD2 0.12 0.06 0.18 -0.04 3.68 3.99 3n7uG1 PRO 312 HD3 0.03 0.09 0.38 -0.04 3.65 4.12 3n7uG1 GLN 313 H 0.29 0.24 0.06 -0.55 8.47 8.51 3n7uG1 GLN 313 HA -0.00 -0.02 0.42 -0.75 4.36 4.01 3n7uG1 GLN 313 HB2 0.11 -0.02 0.08 -0.04 2.15 2.28 3n7uG1 GLN 313 HB3 0.07 0.10 0.01 -0.04 2.02 2.16 3n7uG1 GLN 313 HG2 0.09 -0.02 0.03 -0.04 2.40 2.46 3n7uG1 GLN 313 HG3 0.19 0.14 -0.34 -0.04 2.39 2.34 3n7uG1 GLN 313 HE21 0.62 -0.04 0.05 -0.04 6.97 7.56 3n7uG1 GLN 313 HE22 0.16 0.09 0.03 -0.04 7.69 7.94 3n7uG1 PRO 314 HA -0.07 0.02 0.36 -0.51 4.44 4.24 3n7uG1 PRO 314 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.13 3n7uG1 PRO 314 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3n7uG1 PRO 314 HG2 0.10 -0.00 0.09 -0.04 2.03 2.18 3n7uG1 PRO 314 HG3 0.19 0.03 0.11 -0.04 2.03 2.32 3n7uG1 PRO 314 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 3n7uG1 PRO 314 HD3 -0.22 0.15 0.30 -0.04 3.65 3.84 3n7uG1 ALA 315 H -0.38 0.07 0.11 -0.55 8.40 7.66 3n7uG1 ALA 315 HA -0.10 0.21 0.58 -0.75 4.34 4.27 3n7uG1 ALA 315 HB3 -0.79 -0.01 0.06 -0.04 1.41 0.63 3n7uG1 PRO 316 HA -0.01 0.07 0.35 -0.51 4.44 4.34 3n7uG1 PRO 316 HB2 0.04 -0.10 -0.03 -0.04 2.28 2.15 3n7uG1 PRO 316 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3n7uG1 PRO 316 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 3n7uG1 PRO 316 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3n7uG1 PRO 316 HD2 0.14 0.04 0.15 -0.04 3.68 3.97 3n7uG1 PRO 316 HD3 0.04 0.25 0.23 -0.04 3.65 4.14 3n7uG1 LYS 317 H 0.02 0.12 0.14 -0.55 8.42 8.15 3n7uG1 LYS 317 HA 0.05 0.16 0.40 -0.75 4.32 4.17 3n7uG1 LYS 317 HB2 0.09 0.06 0.05 -0.04 1.87 2.03 3n7uG1 LYS 317 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 3n7uG1 LYS 317 HG2 0.04 -0.10 0.10 -0.04 1.46 1.45 3n7uG1 LYS 317 HG3 0.06 0.05 -0.15 -0.04 1.46 1.38 3n7uG1 LYS 317 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 3n7uG1 LYS 317 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 3n7uG1 LYS 317 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3n7uG1 LYS 317 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 3n7uG1 ASP 318 H 0.09 -0.02 -0.33 -0.55 8.40 7.59 3n7uG1 ASP 318 HA 0.26 0.24 0.63 -0.75 4.63 5.00 3n7uG1 ASP 318 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 3n7uG1 ASP 318 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.70 3n7uG1 HIS 319 H 0.19 0.45 -0.46 -0.55 8.41 8.04 3n7uG1 HIS 319 HA 0.05 0.05 0.34 -0.75 4.63 4.31 3n7uG1 HIS 319 HB2 -0.01 0.06 0.04 -0.04 3.26 3.31 3n7uG1 HIS 319 HB3 0.08 0.01 0.02 -0.04 3.20 3.27 3n7uG1 HIS 319 HD2 -0.02 0.06 0.03 -0.04 6.97 7.00 3n7uG1 HIS 319 HE1 -1.69 -0.00 0.01 -0.04 7.75 6.02 3n7uG1 PRO 320 HA 0.29 0.14 0.23 -0.51 4.44 4.60 3n7uG1 PRO 320 HB2 0.19 0.02 -0.00 -0.04 2.28 2.45 3n7uG1 PRO 320 HB3 0.11 0.07 0.10 -0.04 2.02 2.26 3n7uG1 PRO 320 HG2 -0.18 -0.02 0.06 -0.04 2.03 1.85 3n7uG1 PRO 320 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 3n7uG1 PRO 320 HD2 -0.80 0.04 0.22 -0.04 3.68 3.09 3n7uG1 PRO 320 HD3 -0.13 0.26 0.25 -0.04 3.65 3.99 3n7uG1 TRP 321 H 0.65 0.09 -0.22 -0.55 7.97 7.94 3n7uG1 TRP 321 HA 0.02 0.10 0.38 -0.75 4.62 4.36 3n7uG1 TRP 321 HB2 0.15 -0.02 -0.03 -0.04 3.23 3.29 3n7uG1 TRP 321 HB3 -0.27 0.05 -0.02 -0.04 3.23 2.95 3n7uG1 TRP 321 HD1 -0.02 -0.04 -0.13 -0.04 7.22 6.98 3n7uG1 TRP 321 HE1 -0.12 0.23 0.10 -0.04 10.20 10.37 3n7uG1 TRP 321 HE3 -0.71 0.04 -0.05 -0.04 7.59 6.83 3n7uG1 TRP 321 HZ2 -0.14 0.02 -0.17 -0.04 7.44 7.11 3n7uG1 TRP 321 HZ3 -0.18 0.11 0.07 -0.04 7.13 7.09 3n7uG1 TRP 321 HH2 -0.05 0.13 0.02 -0.04 7.19 7.25 3n7uG1 ARG 322 H 0.32 0.38 -0.38 -0.55 8.46 8.24 3n7uG1 ARG 322 HA 0.16 0.02 0.41 -0.75 4.34 4.17 3n7uG1 ARG 322 HB2 -1.53 0.10 -0.04 -0.04 1.90 0.39 3n7uG1 ARG 322 HB3 -0.66 -0.03 0.01 -0.04 1.80 1.08 3n7uG1 ARG 322 HG2 -0.02 -0.08 -0.06 -0.04 1.67 1.47 3n7uG1 ARG 322 HG3 0.13 -0.04 -0.02 -0.04 1.67 1.69 3n7uG1 ARG 322 HD2 -0.05 0.13 -0.08 -0.04 3.22 3.18 3n7uG1 ARG 322 HD3 -0.16 -0.04 -0.01 -0.04 3.22 2.97 3n7uG1 TYR 323 H 0.10 0.36 -0.36 -0.55 8.29 7.85 3n7uG1 TYR 323 HA 0.12 0.23 0.71 -0.75 4.56 4.86 3n7uG1 TYR 323 HB2 0.11 -0.01 -0.02 -0.04 3.06 3.10 3n7uG1 TYR 323 HB3 0.09 -0.03 0.03 -0.04 2.98 3.03 3n7uG1 TYR 323 HD2 0.11 0.03 -0.17 -0.04 7.15 7.07 3n7uG1 TYR 323 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.82 3n7uG1 MET 324 H 0.16 0.13 -0.00 -0.55 8.47 8.21 3n7uG1 MET 324 HA 0.11 0.06 0.37 -0.75 4.52 4.31 3n7uG1 MET 324 HB2 0.04 0.07 0.08 -0.04 2.15 2.30 3n7uG1 MET 324 HB3 0.12 -0.07 0.07 -0.04 2.03 2.10 3n7uG1 MET 324 HG2 0.06 0.05 0.04 -0.04 2.63 2.74 3n7uG1 MET 324 HG3 -0.02 0.13 -0.17 -0.04 2.56 2.46 3n7uG1 MET 324 HE3 -0.68 0.01 -0.02 -0.04 2.10 1.36 3n7uG1 PRO 325 HA 0.06 0.01 0.49 -0.51 4.44 4.48 3n7uG1 PRO 325 HB2 0.03 0.14 0.03 -0.04 2.28 2.44 3n7uG1 PRO 325 HB3 0.04 0.01 0.10 -0.04 2.02 2.14 3n7uG1 PRO 325 HG2 0.04 0.08 0.05 -0.04 2.03 2.15 3n7uG1 PRO 325 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 3n7uG1 PRO 325 HD2 0.04 0.06 0.09 -0.04 3.68 3.83 3n7uG1 PRO 325 HD3 0.07 0.09 0.18 -0.04 3.65 3.95 3n7uG1 ASN 326 H 0.04 0.09 0.20 -0.55 8.53 8.32 3n7uG1 ASN 326 HA 0.03 -0.02 0.38 -0.75 4.76 4.38 3n7uG1 ASN 326 HB2 0.01 0.18 -0.12 -0.04 2.88 2.91 3n7uG1 ASN 326 HB3 0.00 -0.03 0.28 -0.04 2.79 3.00 3n7uG1 ASN 326 HD21 0.04 -0.08 0.01 -0.04 7.03 6.97 3n7uG1 ASN 326 HD22 0.02 0.13 -0.10 -0.04 7.74 7.76 3n7uG1 GLN 327 H 0.03 0.28 -0.45 -0.55 8.47 7.79 3n7uG1 GLN 327 HA 0.00 0.10 0.53 -0.75 4.36 4.23 3n7uG1 GLN 327 HB2 0.02 -0.13 0.09 -0.04 2.15 2.09 3n7uG1 GLN 327 HB3 0.01 -0.01 0.01 -0.04 2.02 2.00 3n7uG1 GLN 327 HG2 0.08 0.05 -0.23 -0.04 2.40 2.25 3n7uG1 GLN 327 HG3 0.07 0.06 -0.03 -0.04 2.39 2.44 3n7uG1 GLN 327 HE21 0.09 -0.10 -0.01 -0.04 6.97 6.91 3n7uG1 GLN 327 HE22 0.10 0.06 -0.00 -0.04 7.69 7.80 3n7uG1 ALA 328 H -0.03 0.46 0.31 -0.55 8.40 8.59 3n7uG1 ALA 328 HA 0.03 0.17 0.72 -0.75 4.34 4.50 3n7uG1 ALA 328 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 3n7uG1 MET 329 H 0.05 0.20 -0.02 -0.55 8.47 8.15 3n7uG1 MET 329 HA -0.03 0.01 0.76 -0.75 4.52 4.51 3n7uG1 MET 329 HB2 0.22 0.03 -0.02 -0.04 2.15 2.34 3n7uG1 MET 329 HB3 0.21 0.06 -0.04 -0.04 2.03 2.21 3n7uG1 MET 329 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 3n7uG1 MET 329 HG3 -0.11 0.03 -0.15 -0.04 2.56 2.28 3n7uG1 MET 329 HE3 -0.84 0.02 -0.16 -0.04 2.10 1.08 3n7uG1 THR 330 H 0.13 0.49 0.39 -0.55 8.28 8.74 3n7uG1 THR 330 HA 0.16 0.17 0.53 -0.75 4.39 4.50 3n7uG1 THR 330 HB 0.08 -0.02 0.16 -0.04 4.32 4.50 3n7uG1 THR 330 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 3n7uG1 PRO 331 HA 0.15 0.10 0.59 -0.51 4.44 4.76 3n7uG1 PRO 331 HB2 0.00 0.00 -0.02 -0.04 2.28 2.22 3n7uG1 PRO 331 HB3 -0.07 0.01 0.14 -0.04 2.02 2.06 3n7uG1 PRO 331 HG2 -0.03 0.04 0.05 -0.04 2.03 2.04 3n7uG1 PRO 331 HG3 -0.06 0.07 0.03 -0.04 2.03 2.04 3n7uG1 PRO 331 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 3n7uG1 PRO 331 HD3 0.09 0.19 0.11 -0.04 3.65 4.00 3n7uG1 HIS 332 H 0.23 0.09 0.17 -0.55 8.41 8.36 3n7uG1 HIS 332 HA 0.23 0.10 0.59 -0.75 4.63 4.80 3n7uG1 HIS 332 HB2 0.26 0.05 0.23 -0.04 3.26 3.77 3n7uG1 HIS 332 HB3 0.21 0.05 0.30 -0.04 3.20 3.72 3n7uG1 HIS 332 HD2 0.27 -0.18 -0.16 -0.04 6.97 6.86 3n7uG1 HIS 332 HE1 -0.20 0.01 -0.16 -0.04 7.75 7.36 3n7uG1 THR 333 H 0.24 0.12 0.29 -0.55 8.28 8.39 3n7uG1 THR 333 HA -0.11 0.24 0.86 -0.75 4.39 4.62 3n7uG1 THR 333 HB -0.07 -0.03 -0.08 -0.04 4.32 4.10 3n7uG1 THR 333 HG23 -0.05 0.02 -0.34 -0.04 1.22 0.81 3n7uG1 SER 334 H 0.20 0.10 0.13 -0.55 8.46 8.34 3n7uG1 SER 334 HA 0.02 0.15 0.20 -0.75 4.49 4.10 3n7uG1 SER 334 HB2 0.04 0.07 0.01 -0.04 3.95 4.03 3n7uG1 SER 334 HB3 0.05 0.07 0.10 -0.04 3.93 4.11 3n7uG1 GLY 335 H 0.27 0.12 -0.20 -0.55 8.43 8.08 3n7uG1 GLY 335 HA2 0.15 0.10 0.61 -0.51 4.01 4.36 3n7uG1 GLY 335 HA3 0.36 0.02 0.29 -0.51 4.01 4.17 3n7uG1 THR 336 H -0.18 0.40 -0.67 -0.55 8.28 7.27 3n7uG1 THR 336 HA -0.11 0.15 0.73 -0.75 4.39 4.40 3n7uG1 THR 336 HB -2.04 -0.03 -0.16 -0.04 4.32 2.05 3n7uG1 THR 336 HG23 -0.54 -0.02 0.02 -0.04 1.22 0.64 3n7uG1 THR 337 H -0.07 0.17 -0.10 -0.55 8.28 7.73 3n7uG1 THR 337 HA -0.11 0.20 0.70 -0.75 4.39 4.43 3n7uG1 THR 337 HB -0.07 -0.06 0.14 -0.04 4.32 4.29 3n7uG1 THR 337 HG23 -0.05 0.08 0.10 -0.04 1.22 1.30 3n7uG1 ILE 338 H -0.10 0.22 0.11 -0.55 8.25 7.93 3n7uG1 ILE 338 HA -0.08 0.09 0.43 -0.75 4.18 3.87 3n7uG1 ILE 338 HB -0.08 -0.03 0.12 -0.04 1.89 1.87 3n7uG1 ILE 338 HG12 -0.14 -0.01 0.07 -0.04 1.49 1.37 3n7uG1 ILE 338 HG13 -0.10 0.06 -0.00 -0.04 1.21 1.13 3n7uG1 ILE 338 HG23 -0.05 0.04 -0.12 -0.04 0.93 0.76 3n7uG1 ILE 338 HD13 -0.10 0.00 -0.14 -0.04 0.88 0.61 3n7uG1 ASP 339 H -0.07 0.09 -0.14 -0.55 8.40 7.74 3n7uG1 ASP 339 HA -0.07 0.11 0.34 -0.75 4.63 4.25 3n7uG1 ASP 339 HB2 -0.05 -0.05 0.04 -0.04 2.71 2.61 3n7uG1 ASP 339 HB3 -0.04 0.07 0.01 -0.04 2.70 2.69 3n7uG1 ALA 340 H -0.07 0.00 -0.29 -0.55 8.40 7.50 3n7uG1 ALA 340 HA -0.04 0.15 0.59 -0.75 4.34 4.29 3n7uG1 ALA 340 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 3n7uG1 GLN 341 H -0.24 0.63 -0.15 -0.55 8.47 8.16 3n7uG1 GLN 341 HA -1.57 -0.00 0.37 -0.75 4.36 2.40 3n7uG1 GLN 341 HB2 -0.19 0.19 0.20 -0.04 2.15 2.30 3n7uG1 GLN 341 HB3 -0.30 -0.13 0.01 -0.04 2.02 1.55 3n7uG1 GLN 341 HG2 -0.14 -0.04 0.02 -0.04 2.40 2.20 3n7uG1 GLN 341 HG3 -0.17 0.17 -0.09 -0.04 2.39 2.26 3n7uG1 GLN 341 HE21 0.07 -0.07 -0.11 -0.04 6.97 6.82 3n7uG1 GLN 341 HE22 -0.03 0.50 -0.30 -0.04 7.69 7.83 3n7uG1 LEU 342 H -0.20 0.53 -0.15 -0.55 8.37 8.00 3n7uG1 LEU 342 HA -0.16 0.02 0.40 -0.75 4.35 3.86 3n7uG1 LEU 342 HB2 -0.10 0.14 0.18 -0.04 1.64 1.81 3n7uG1 LEU 342 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.52 3n7uG1 LEU 342 HG -0.10 0.15 0.11 -0.04 1.64 1.76 3n7uG1 LEU 342 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 3n7uG1 LEU 342 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.80 3n7uG1 ARG 343 H -0.14 0.37 -0.16 -0.55 8.46 7.98 3n7uG1 ARG 343 HA -0.07 0.03 0.45 -0.75 4.34 4.00 3n7uG1 ARG 343 HB2 -0.03 0.17 0.24 -0.04 1.90 2.24 3n7uG1 ARG 343 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 3n7uG1 ARG 343 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.59 3n7uG1 ARG 343 HG3 -0.05 0.12 0.13 -0.04 1.67 1.82 3n7uG1 ARG 343 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.17 3n7uG1 ARG 343 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3n7uG1 TYR 344 H -0.19 0.60 -0.01 -0.55 8.29 8.14 3n7uG1 TYR 344 HA -0.03 0.07 0.74 -0.75 4.56 4.59 3n7uG1 TYR 344 HB2 0.01 -0.13 0.12 -0.04 3.06 3.02 3n7uG1 TYR 344 HB3 0.03 -0.05 0.05 -0.04 2.98 2.96 3n7uG1 TYR 344 HD2 0.03 -0.03 -0.24 -0.04 7.15 6.87 3n7uG1 TYR 344 HE2 -0.06 0.07 -0.02 -0.04 6.85 6.80 3n7uG1 ALA 345 H -0.22 0.65 -0.11 -0.55 8.40 8.17 3n7uG1 ALA 345 HA -0.01 0.01 0.58 -0.75 4.34 4.17 3n7uG1 ALA 345 HB3 -0.15 0.07 0.12 -0.04 1.41 1.41 3n7uG1 ALA 346 H -0.10 0.57 -0.00 -0.55 8.40 8.32 3n7uG1 ALA 346 HA -0.15 0.04 0.43 -0.75 4.34 3.90 3n7uG1 ALA 346 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 3n7uG1 GLY 347 H -0.05 0.48 -0.24 -0.55 8.43 8.08 3n7uG1 GLY 347 HA2 -0.09 0.01 0.36 -0.51 4.01 3.79 3n7uG1 GLY 347 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 3n7uG1 THR 348 H -0.05 0.45 -0.25 -0.55 8.28 7.89 3n7uG1 THR 348 HA -0.13 -0.00 0.39 -0.75 4.39 3.90 3n7uG1 THR 348 HB -0.03 0.13 0.17 -0.04 4.32 4.56 3n7uG1 THR 348 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 3n7uG1 LYS 349 H -0.15 0.61 -0.10 -0.55 8.42 8.23 3n7uG1 LYS 349 HA -0.25 0.01 0.41 -0.75 4.32 3.74 3n7uG1 LYS 349 HB2 -0.31 0.08 0.10 -0.04 1.87 1.70 3n7uG1 LYS 349 HB3 -0.31 0.09 0.17 -0.04 1.79 1.70 3n7uG1 LYS 349 HG2 -0.95 -0.02 -0.16 -0.04 1.46 0.29 3n7uG1 LYS 349 HG3 -1.30 -0.03 0.01 -0.04 1.46 0.09 3n7uG1 LYS 349 HD2 -0.55 0.02 -0.05 -0.04 1.69 1.07 3n7uG1 LYS 349 HD3 -0.48 -0.01 -0.03 -0.04 1.68 1.13 3n7uG1 LYS 349 HE2 -0.98 0.00 -0.05 -0.04 2.99 1.92 3n7uG1 LYS 349 HE3 -2.61 -0.01 -0.04 -0.04 2.99 0.29 3n7uG1 ASP 350 H -0.18 0.66 -0.06 -0.55 8.40 8.27 3n7uG1 ASP 350 HA -0.10 0.01 0.46 -0.75 4.63 4.24 3n7uG1 ASP 350 HB2 -0.10 0.02 0.11 -0.04 2.71 2.69 3n7uG1 ASP 350 HB3 -0.12 0.08 0.12 -0.04 2.70 2.74 3n7uG1 MET 351 H -0.23 0.43 -0.28 -0.55 8.47 7.84 3n7uG1 MET 351 HA -0.35 0.03 0.40 -0.75 4.52 3.85 3n7uG1 MET 351 HB2 -0.46 0.09 0.12 -0.04 2.15 1.86 3n7uG1 MET 351 HB3 -1.16 -0.03 -0.04 -0.04 2.03 0.77 3n7uG1 MET 351 HG2 -1.08 -0.04 0.02 -0.04 2.63 1.50 3n7uG1 MET 351 HG3 -0.44 0.06 0.03 -0.04 2.56 2.18 3n7uG1 MET 351 HE3 -0.24 0.05 -0.22 -0.04 2.10 1.65 3n7uG1 LEU 352 H -0.16 0.56 -0.10 -0.55 8.37 8.13 3n7uG1 LEU 352 HA -0.27 0.01 0.53 -0.75 4.35 3.86 3n7uG1 LEU 352 HB2 0.11 0.11 0.14 -0.04 1.64 1.96 3n7uG1 LEU 352 HB3 -0.24 -0.02 -0.03 -0.04 1.64 1.31 3n7uG1 LEU 352 HG -0.11 0.07 0.01 -0.04 1.64 1.57 3n7uG1 LEU 352 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 3n7uG1 LEU 352 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 3n7uG1 GLU 353 H 0.11 0.60 -0.12 -0.55 8.60 8.65 3n7uG1 GLU 353 HA 0.42 0.03 0.41 -0.75 4.29 4.40 3n7uG1 GLU 353 HB2 0.34 0.03 0.09 -0.04 2.09 2.51 3n7uG1 GLU 353 HB3 0.13 0.08 0.14 -0.04 1.99 2.30 3n7uG1 GLU 353 HG2 0.21 -0.00 -0.14 -0.04 2.34 2.36 3n7uG1 GLU 353 HG3 0.42 -0.00 0.02 -0.04 2.34 2.73 3n7uG1 ARG 354 H 0.09 0.49 -0.16 -0.55 8.46 8.32 3n7uG1 ARG 354 HA 0.14 -0.03 0.34 -0.75 4.34 4.04 3n7uG1 ARG 354 HB2 0.32 0.06 0.06 -0.04 1.90 2.30 3n7uG1 ARG 354 HB3 0.26 0.14 -0.16 -0.04 1.80 2.00 3n7uG1 ARG 354 HG2 0.11 -0.08 -0.03 -0.04 1.67 1.63 3n7uG1 ARG 354 HG3 0.07 0.24 0.05 -0.04 1.67 1.99 3n7uG1 ARG 354 HD2 0.17 -0.09 -0.07 -0.04 3.22 3.19 3n7uG1 ARG 354 HD3 0.18 0.26 -0.08 -0.04 3.22 3.53 3n7uG1 TYR 355 H 0.24 0.56 -0.16 -0.55 8.29 8.39 3n7uG1 TYR 355 HA 0.10 0.03 0.44 -0.75 4.56 4.37 3n7uG1 TYR 355 HB2 0.27 -0.05 0.09 -0.04 3.06 3.32 3n7uG1 TYR 355 HB3 -0.20 0.09 0.20 -0.04 2.98 3.03 3n7uG1 TYR 355 HD2 -0.16 -0.00 -0.03 -0.04 7.15 6.91 3n7uG1 TYR 355 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 3n7uG1 PHE 356 H -0.08 0.55 -0.14 -0.55 8.34 8.11 3n7uG1 PHE 356 HA -0.20 0.05 0.39 -0.75 4.62 4.10 3n7uG1 PHE 356 HB2 0.06 0.12 0.14 -0.04 3.15 3.43 3n7uG1 PHE 356 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 3n7uG1 PHE 356 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.10 3n7uG1 PHE 356 HE2 -0.27 -0.06 -0.08 -0.04 7.38 6.93 3n7uG1 PHE 356 HZ -0.40 -0.08 -0.06 -0.04 7.32 6.74 3n7uG1 LYS 357 H 0.14 0.30 -0.32 -0.55 8.42 7.98 3n7uG1 LYS 357 HA 0.06 0.12 0.67 -0.75 4.32 4.41 3n7uG1 LYS 357 HB2 0.10 0.06 0.10 -0.04 1.87 2.10 3n7uG1 LYS 357 HB3 0.06 -0.08 0.12 -0.04 1.79 1.85 3n7uG1 LYS 357 HG2 0.07 -0.03 0.02 -0.04 1.46 1.48 3n7uG1 LYS 357 HG3 0.13 0.02 -0.07 -0.04 1.46 1.50 3n7uG1 LYS 357 HD2 0.12 0.02 -0.07 -0.04 1.69 1.72 3n7uG1 LYS 357 HD3 0.08 -0.07 -0.01 -0.04 1.68 1.64 3n7uG1 LYS 357 HE2 0.09 0.01 -0.02 -0.04 2.99 3.02 3n7uG1 LYS 357 HE3 0.16 0.02 -0.03 -0.04 2.99 3.10 3n7uG1 GLY 358 H -0.01 0.42 -0.36 -0.55 8.43 7.94 3n7uG1 GLY 358 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 3n7uG1 GLY 358 HA3 -0.01 0.01 0.47 -0.51 4.01 3.97 3n7uG1 GLU 359 H 0.07 0.54 -0.08 -0.55 8.60 8.59 3n7uG1 GLU 359 HA 0.04 0.07 0.69 -0.75 4.29 4.34 3n7uG1 GLU 359 HB2 0.11 -0.04 0.02 -0.04 2.09 2.13 3n7uG1 GLU 359 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 3n7uG1 GLU 359 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.24 3n7uG1 GLU 359 HG3 0.06 0.10 -0.24 -0.04 2.34 2.22 3n7uG1 ASP 360 H 0.04 0.07 0.12 -0.55 8.40 8.09 3n7uG1 ASP 360 HA -0.03 0.06 0.44 -0.75 4.63 4.34 3n7uG1 ASP 360 HB2 0.08 -0.05 0.06 -0.04 2.71 2.75 3n7uG1 ASP 360 HB3 0.16 0.09 0.01 -0.04 2.70 2.93 3n7uG1 PHE 361 H -0.01 0.07 0.10 -0.55 8.34 7.95 3n7uG1 PHE 361 HA -0.04 0.15 0.58 -0.75 4.62 4.55 3n7uG1 PHE 361 HB2 -0.93 -0.04 -0.03 -0.04 3.15 2.10 3n7uG1 PHE 361 HB3 -0.32 -0.00 0.06 -0.04 3.06 2.76 3n7uG1 PHE 361 HD2 -0.34 -0.00 -0.15 -0.04 7.28 6.75 3n7uG1 PHE 361 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.28 3n7uG1 PHE 361 HZ -0.05 0.02 -0.07 -0.04 7.32 7.17 3n7uG1 PRO 362 HA 0.09 0.10 0.49 -0.51 4.44 4.61 3n7uG1 PRO 362 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 3n7uG1 PRO 362 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 3n7uG1 PRO 362 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 3n7uG1 PRO 362 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 3n7uG1 PRO 362 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 3n7uG1 PRO 362 HD3 0.05 0.22 0.17 -0.04 3.65 4.05 3n7uG1 THR 363 H 0.10 0.14 0.18 -0.55 8.28 8.15 3n7uG1 THR 363 HA 0.36 0.17 0.15 -0.75 4.39 4.31 3n7uG1 THR 363 HB 0.11 0.07 0.14 -0.04 4.32 4.60 3n7uG1 THR 363 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 3n7uG1 GLU 364 H 0.08 0.05 -0.17 -0.55 8.60 8.01 3n7uG1 GLU 364 HA 0.09 0.20 0.49 -0.75 4.29 4.32 3n7uG1 GLU 364 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 3n7uG1 GLU 364 HB3 0.05 -0.04 0.15 -0.04 1.99 2.11 3n7uG1 GLU 364 HG2 0.06 0.07 -0.03 -0.04 2.34 2.40 3n7uG1 GLU 364 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 3n7uG1 ASN 365 H 0.02 0.52 -0.38 -0.55 8.53 8.14 3n7uG1 ASN 365 HA -0.02 0.02 0.85 -0.75 4.76 4.86 3n7uG1 ASN 365 HB2 -0.15 0.20 0.10 -0.04 2.88 2.99 3n7uG1 ASN 365 HB3 -0.17 -0.04 0.16 -0.04 2.79 2.70 3n7uG1 ASN 365 HD21 -0.09 -0.03 0.07 -0.04 7.03 6.93 3n7uG1 ASN 365 HD22 -0.20 0.03 0.05 -0.04 7.74 7.59 3n7uG1 TYR 366 H 0.12 0.36 -0.13 -0.55 8.29 8.10 3n7uG1 TYR 366 HA 0.08 0.10 0.58 -0.75 4.56 4.55 3n7uG1 TYR 366 HB2 0.04 0.15 0.14 -0.04 3.06 3.34 3n7uG1 TYR 366 HB3 0.02 -0.03 -0.15 -0.04 2.98 2.78 3n7uG1 TYR 366 HD2 0.04 0.08 0.01 -0.04 7.15 7.24 3n7uG1 TYR 366 HE2 -0.13 0.11 -0.05 -0.04 6.85 6.74 3n7uG1 ILE 367 H 0.09 0.75 0.46 -0.55 8.25 9.00 3n7uG1 ILE 367 HA -0.02 0.05 0.86 -0.75 4.18 4.31 3n7uG1 ILE 367 HB -0.11 0.07 -0.00 -0.04 1.89 1.81 3n7uG1 ILE 367 HG12 -0.04 0.12 -0.13 -0.04 1.49 1.40 3n7uG1 ILE 367 HG13 -0.16 -0.18 -0.07 -0.04 1.21 0.77 3n7uG1 ILE 367 HG23 -0.57 -0.04 -0.06 -0.04 0.93 0.22 3n7uG1 ILE 367 HD13 0.04 0.04 -0.12 -0.04 0.88 0.80 3n7uG1 VAL 368 H 0.05 0.43 0.34 -0.55 8.24 8.51 3n7uG1 VAL 368 HA -0.01 0.37 0.83 -0.75 4.13 4.56 3n7uG1 VAL 368 HB -0.01 -0.11 0.08 -0.04 2.12 2.04 3n7uG1 VAL 368 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.68 3n7uG1 VAL 368 HG23 -0.07 -0.03 -0.20 -0.04 0.95 0.61 3n7uG1 LYS 369 H -0.03 0.63 0.15 -0.55 8.42 8.62 3n7uG1 LYS 369 HA -0.06 0.16 0.68 -0.75 4.32 4.34 3n7uG1 LYS 369 HB2 -0.24 -0.02 -0.17 -0.04 1.87 1.40 3n7uG1 LYS 369 HB3 -0.23 0.01 -0.01 -0.04 1.79 1.52 3n7uG1 LYS 369 HG2 -0.28 0.03 -0.10 -0.04 1.46 1.08 3n7uG1 LYS 369 HG3 -0.42 0.03 0.08 -0.04 1.46 1.11 3n7uG1 LYS 369 HD2 -1.85 -0.03 -0.02 -0.04 1.69 -0.26 3n7uG1 LYS 369 HD3 -0.52 -0.01 -0.05 -0.04 1.68 1.06 3n7uG1 LYS 369 HE2 -0.74 0.01 0.00 -0.04 2.99 2.22 3n7uG1 LYS 369 HE3 -0.55 -0.02 -0.01 -0.04 2.99 2.37 3n7uG1 ASP 370 H -0.07 0.25 0.08 -0.55 8.40 8.12 3n7uG1 ASP 370 HA -0.04 0.11 0.35 -0.75 4.63 4.30 3n7uG1 ASP 370 HB2 -0.07 0.09 -0.03 -0.04 2.71 2.66 3n7uG1 ASP 370 HB3 -0.05 0.02 0.19 -0.04 2.70 2.82 3n7uG1 GLY 371 H -0.03 0.10 -0.29 -0.55 8.43 7.66 3n7uG1 GLY 371 HA2 -0.01 0.18 0.30 -0.51 4.01 3.97 3n7uG1 GLY 371 HA3 -0.01 0.09 0.16 -0.51 4.01 3.74 3n7uG1 GLU 372 H -0.03 0.37 -0.47 -0.55 8.60 7.93 3n7uG1 GLU 372 HA -0.00 0.12 0.88 -0.75 4.29 4.52 3n7uG1 GLU 372 HB2 -0.02 0.09 0.02 -0.04 2.09 2.13 3n7uG1 GLU 372 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.90 3n7uG1 GLU 372 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 3n7uG1 GLU 372 HG3 -0.01 0.09 -0.22 -0.04 2.34 2.16 3n7uG1 LEU 373 H 0.01 0.11 0.13 -0.55 8.37 8.08 3n7uG1 LEU 373 HA -0.00 0.30 0.86 -0.75 4.35 4.75 3n7uG1 LEU 373 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 3n7uG1 LEU 373 HB3 0.07 0.05 -0.07 -0.04 1.64 1.65 3n7uG1 LEU 373 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 3n7uG1 LEU 373 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.67 3n7uG1 LEU 373 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.81 3n7uG1 ALA 374 H 0.02 0.52 0.27 -0.55 8.40 8.66 3n7uG1 ALA 374 HA 0.07 0.14 0.43 -0.75 4.34 4.23 3n7uG1 ALA 374 HB3 0.13 0.01 0.17 -0.04 1.41 1.68 3n7uG1 PRO 375 HA 0.06 0.11 0.34 -0.51 4.44 4.45 3n7uG1 PRO 375 HB2 0.04 0.01 0.03 -0.04 2.28 2.33 3n7uG1 PRO 375 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 3n7uG1 PRO 375 HG2 0.06 -0.04 0.12 -0.04 2.03 2.13 3n7uG1 PRO 375 HG3 0.04 0.09 0.09 -0.04 2.03 2.22 3n7uG1 PRO 375 HD2 0.08 0.11 0.23 -0.04 3.68 4.06 3n7uG1 PRO 375 HD3 0.05 0.23 0.20 -0.04 3.65 4.08 3n7uG1 GLN 376 H 0.10 0.13 -0.14 -0.55 8.47 8.01 3n7uG1 GLN 376 HA 0.01 0.11 0.38 -0.75 4.36 4.11 3n7uG1 GLN 376 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.17 3n7uG1 GLN 376 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 3n7uG1 GLN 376 HG2 0.08 0.05 -0.29 -0.04 2.40 2.20 3n7uG1 GLN 376 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 3n7uG1 GLN 376 HE21 0.15 0.16 0.02 -0.04 6.97 7.25 3n7uG1 GLN 376 HE22 0.22 -0.09 -0.01 -0.04 7.69 7.76 3n7uG1 TYR 377 H 0.25 0.41 -0.46 -0.55 8.29 7.94 3n7uG1 TYR 377 HA 0.03 0.07 0.78 -0.75 4.56 4.68 3n7uG1 TYR 377 HB2 0.03 0.19 0.03 -0.04 3.06 3.27 3n7uG1 TYR 377 HB3 0.02 -0.07 0.07 -0.04 2.98 2.96 3n7uG1 TYR 377 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 3n7uG1 TYR 377 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 3n7uG1 ARG 378 H 0.09 0.47 -0.20 -0.55 8.46 8.27 3n7uG1 ARG 378 HA 0.07 0.14 0.54 -0.75 4.34 4.34 3n7uG1 ARG 378 HB2 0.05 0.10 0.12 -0.04 1.90 2.13 3n7uG1 ARG 378 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 3n7uG1 ARG 378 HG2 0.07 -0.06 -0.15 -0.04 1.67 1.48 3n7uG1 ARG 378 HG3 0.08 0.15 -0.24 -0.04 1.67 1.62 3n7uG1 ARG 378 HD2 0.04 -0.02 0.00 -0.04 3.22 3.19 3n7uG1 ARG 378 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18