============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 5 0.840 73.714 -1.484 22.679 -99.200 -91.000 TYR 10 0.840 76.080 6.993 5.503 -99.200 -91.000 PHE 11 1.000 73.412 17.222 6.612 -99.200 -91.000 TRP 14 1.040 71.968 14.229 -1.933 -99.200 -91.000 TRP6 14 1.020 73.921 12.940 -1.518 -99.200 -91.000 TYR 17 0.840 71.879 21.936 -3.219 -99.200 -91.000 HIS 21 0.900 67.996 17.011 7.669 -99.200 -91.000 HIS 33 0.900 80.370 7.338 16.258 -99.200 -91.000 TYR 36 0.840 79.266 17.118 4.850 -99.200 -91.000 PHE 38 1.000 78.448 9.091 -0.035 -99.200 -91.000 TYR 49 0.840 87.458 15.597 -6.098 -99.200 -91.000 TRP 54 1.040 74.982 26.809 -2.032 -99.200 -91.000 TRP6 54 1.020 75.175 29.103 -1.531 -99.200 -91.000 HIS 60 0.900 77.356 34.144 4.939 -99.200 -91.000 TYR 61 0.840 73.264 26.617 6.714 -99.200 -91.000 TRP 66 1.040 80.097 38.333 3.577 -99.200 -91.000 TRP6 66 1.020 80.529 36.026 3.283 -99.200 -91.000 TYR 74 0.840 81.661 31.886 6.831 -99.200 -91.000 TYR 81 0.840 84.657 23.366 15.564 -99.200 -91.000 TRP 99 1.040 74.826 3.031 -3.417 -99.200 -91.000 TRP6 99 1.020 72.467 3.233 -3.471 -99.200 -91.000 TYR 101 0.840 81.203 11.224 -5.831 -99.200 -91.000 PHE 105 1.000 86.360 4.188 -2.724 -99.200 -91.000 PHE 118 1.000 91.195 7.378 0.069 -99.200 -91.000 PHE 131 1.000 84.964 16.381 7.856 -99.200 -91.000 TRP 138 1.040 85.721 -0.207 -3.587 -99.200 -91.000 TRP6 138 1.020 88.060 -0.595 -3.503 -99.200 -91.000 TYR 140 0.840 78.721 -3.373 -2.778 -99.200 -91.000 PHE 150 1.000 87.948 -1.025 1.454 -99.200 -91.000 TYR 164 0.840 95.920 16.165 12.193 -99.200 -91.000 HIS 173 0.900 91.623 5.475 17.654 -99.200 -91.000 PHE 174 1.000 92.009 13.031 14.982 -99.200 -91.000 HIS 191 0.900 91.735 -10.285 1.032 -99.200 -91.000 PHE 201 1.000 81.879 3.055 14.074 -99.200 -91.000 TRP 202 1.040 84.021 -4.032 10.236 -99.200 -91.000 TRP6 202 1.020 84.707 -5.081 8.233 -99.200 -91.000 TYR 207 0.840 70.856 0.794 4.026 -99.200 -91.000 TYR 209 0.840 68.754 -6.902 2.952 -99.200 -91.000 PHE 213 1.000 67.656 -3.232 -6.175 -99.200 -91.000 HIS 219 0.900 58.826 -8.376 3.110 -99.200 -91.000 TYR 224 0.840 65.762 -13.586 12.443 -99.200 -91.000 PHE 235 1.000 70.334 -10.007 -1.702 -99.200 -91.000 TYR 244 0.840 80.093 -8.320 7.339 -99.200 -91.000 TYR 261 0.840 66.070 3.917 2.043 -99.200 -91.000 PHE 265 1.000 59.390 -3.658 -4.811 -99.200 -91.000 TYR 275 0.840 58.854 -4.920 -9.630 -99.200 -91.000 TRP 283 1.040 63.628 13.659 -1.350 -99.200 -91.000 TRP6 283 1.020 62.845 15.887 -1.596 -99.200 -91.000 TRP 288 1.040 57.512 6.186 -2.567 -99.200 -91.000 TRP6 288 1.020 56.174 7.966 -3.403 -99.200 -91.000 TYR 290 0.840 59.251 6.443 9.418 -99.200 -91.000 HIS 301 0.900 48.710 -5.381 5.494 -99.200 -91.000 TYR 310 0.840 53.448 -5.974 3.367 -99.200 -91.000 TYR 312 0.840 48.779 -4.520 -1.858 -99.200 -91.000 PHE 318 1.000 53.223 2.861 -5.120 -99.200 -91.000 TYR 322 0.840 56.528 2.156 5.380 -99.200 -91.000 TYR 334 0.840 69.131 -9.278 14.508 -99.200 -91.000 TRP 345 1.040 68.250 4.726 11.899 -99.200 -91.000 TRP6 345 1.020 69.238 5.136 14.013 -99.200 -91.000 TRP 346 1.040 70.747 6.938 2.522 -99.200 -91.000 TRP6 346 1.020 72.922 7.584 1.847 -99.200 -91.000 PHE 372 1.000 73.059 7.109 22.281 -99.200 -91.000 TYR 381 0.840 89.735 19.407 14.205 -99.200 -91.000 TYR 386 0.840 88.828 26.444 5.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3bB1 ALA 39 HA 0.01 0.01 0.10 -0.75 4.34 3.71 2a3bB1 ALA 39 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 2a3bB1 SER 40 H 0.02 0.62 0.31 -0.55 8.46 8.86 2a3bB1 SER 40 HA 0.00 -0.01 0.57 -0.75 4.49 4.30 2a3bB1 SER 40 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 2a3bB1 SER 40 HB3 0.00 0.11 -0.09 -0.04 3.93 3.92 2a3bB1 SER 41 H -0.01 0.05 0.16 -0.55 8.46 8.11 2a3bB1 SER 41 HA -0.01 0.09 0.51 -0.75 4.49 4.32 2a3bB1 SER 41 HB2 -0.04 0.04 0.13 -0.04 3.95 4.03 2a3bB1 SER 41 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.97 2a3bB1 GLY 42 H -0.06 0.27 0.24 -0.55 8.43 8.34 2a3bB1 GLY 42 HA2 -0.20 -0.01 0.26 -0.51 4.01 3.56 2a3bB1 GLY 42 HA3 -0.02 0.27 0.17 -0.51 4.01 3.92 2a3bB1 TYR 43 H 0.03 0.60 0.21 -0.55 8.29 8.58 2a3bB1 TYR 43 HA -0.02 0.21 0.55 -0.75 4.56 4.55 2a3bB1 TYR 43 HB2 0.19 -0.00 -0.07 -0.04 3.06 3.14 2a3bB1 TYR 43 HB3 0.05 -0.07 -0.01 -0.04 2.98 2.91 2a3bB1 TYR 43 HD2 0.04 0.03 -0.14 -0.04 7.15 7.04 2a3bB1 TYR 43 HE2 0.01 0.09 -0.03 -0.04 6.85 6.88 2a3bB1 ARG 44 H 0.01 0.49 0.48 -0.55 8.46 8.88 2a3bB1 ARG 44 HA -0.12 0.16 0.80 -0.75 4.34 4.43 2a3bB1 ARG 44 HB2 -0.33 -0.05 0.00 -0.04 1.90 1.48 2a3bB1 ARG 44 HB3 -0.34 -0.11 -0.06 -0.04 1.80 1.25 2a3bB1 ARG 44 HG2 -0.18 0.02 -0.08 -0.04 1.67 1.39 2a3bB1 ARG 44 HG3 -0.22 0.22 0.03 -0.04 1.67 1.66 2a3bB1 ARG 44 HD2 -1.01 -0.07 -0.13 -0.04 3.22 1.97 2a3bB1 ARG 44 HD3 -1.84 -0.11 -0.15 -0.04 3.22 1.08 2a3bB1 SER 45 H -0.16 0.19 0.08 -0.55 8.46 8.03 2a3bB1 SER 45 HA 0.04 0.15 0.83 -0.75 4.49 4.75 2a3bB1 SER 45 HB2 -0.40 0.07 -0.13 -0.04 3.95 3.44 2a3bB1 SER 45 HB3 -0.39 -0.17 0.20 -0.04 3.93 3.53 2a3bB1 VAL 46 H 0.03 0.77 0.28 -0.55 8.24 8.76 2a3bB1 VAL 46 HA 0.15 0.36 0.99 -0.75 4.13 4.88 2a3bB1 VAL 46 HB 0.03 -0.08 0.04 -0.04 2.12 2.07 2a3bB1 VAL 46 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.69 2a3bB1 VAL 46 HG23 -0.10 0.03 -0.29 -0.04 0.95 0.55 2a3bB1 VAL 47 H 0.12 0.56 0.32 -0.55 8.24 8.70 2a3bB1 VAL 47 HA 0.31 0.10 1.01 -0.75 4.13 4.80 2a3bB1 VAL 47 HB 0.27 0.07 -0.24 -0.04 2.12 2.18 2a3bB1 VAL 47 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 2a3bB1 VAL 47 HG23 0.14 0.00 -0.06 -0.04 0.95 0.99 2a3bB1 TYR 48 H 0.27 0.53 0.33 -0.55 8.29 8.87 2a3bB1 TYR 48 HA -0.06 0.23 0.87 -0.75 4.56 4.85 2a3bB1 TYR 48 HB2 -0.41 -0.07 0.29 -0.04 3.06 2.83 2a3bB1 TYR 48 HB3 -0.75 -0.06 -0.06 -0.04 2.98 2.07 2a3bB1 TYR 48 HD2 0.04 0.10 -0.09 -0.04 7.15 7.15 2a3bB1 TYR 48 HE2 0.32 0.01 -0.20 -0.04 6.85 6.93 2a3bB1 PHE 49 H 0.01 0.83 0.32 -0.55 8.34 8.95 2a3bB1 PHE 49 HA -0.23 0.03 0.83 -0.75 4.62 4.50 2a3bB1 PHE 49 HB2 -0.05 0.07 -0.05 -0.04 3.15 3.08 2a3bB1 PHE 49 HB3 0.00 0.02 0.07 -0.04 3.06 3.12 2a3bB1 PHE 49 HD2 -0.00 -0.03 -0.28 -0.04 7.28 6.92 2a3bB1 PHE 49 HE2 -0.23 -0.01 -0.41 -0.04 7.38 6.69 2a3bB1 PHE 49 HZ -0.15 0.09 -0.05 -0.04 7.32 7.16 2a3bB1 VAL 50 H -1.14 0.10 0.08 -0.55 8.24 6.73 2a3bB1 VAL 50 HA -1.04 0.23 0.89 -0.75 4.13 3.46 2a3bB1 VAL 50 HB -3.58 -0.00 0.05 -0.04 2.12 -1.45 2a3bB1 VAL 50 HG13 -1.40 0.01 -0.08 -0.04 0.97 -0.54 2a3bB1 VAL 50 HG23 -1.54 -0.04 -0.01 -0.04 0.95 -0.67 2a3bB1 ASN 51 H -0.58 0.84 0.41 -0.55 8.53 8.65 2a3bB1 ASN 51 HA -0.04 0.15 0.35 -0.75 4.76 4.46 2a3bB1 ASN 51 HB2 0.14 -0.05 0.08 -0.04 2.88 3.00 2a3bB1 ASN 51 HB3 -0.47 0.10 0.05 -0.04 2.79 2.44 2a3bB1 ASN 51 HD21 0.21 -0.03 0.03 -0.04 7.03 7.20 2a3bB1 ASN 51 HD22 0.15 0.00 0.01 -0.04 7.74 7.86 2a3bB1 TRP 52 H -0.23 0.09 -0.27 -0.55 7.97 7.01 2a3bB1 TRP 52 HA 0.12 0.13 0.55 -0.75 4.62 4.67 2a3bB1 TRP 52 HB2 0.14 0.02 0.15 -0.04 3.23 3.50 2a3bB1 TRP 52 HB3 0.11 0.03 0.07 -0.04 3.23 3.40 2a3bB1 TRP 52 HD1 -0.14 0.00 -0.12 -0.04 7.22 6.92 2a3bB1 TRP 52 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.04 2a3bB1 TRP 52 HE3 -0.03 -0.02 0.05 -0.04 7.59 7.55 2a3bB1 TRP 52 HZ2 0.19 0.02 -0.04 -0.04 7.44 7.56 2a3bB1 TRP 52 HZ3 0.01 0.01 -0.16 -0.04 7.13 6.95 2a3bB1 TRP 52 HH2 0.20 0.00 -0.06 -0.04 7.19 7.29 2a3bB1 ALA 53 H -0.64 0.54 -0.40 -0.55 8.40 7.35 2a3bB1 ALA 53 HA -0.42 -0.01 0.44 -0.75 4.34 3.58 2a3bB1 ALA 53 HB3 -0.66 0.01 0.06 -0.04 1.41 0.78 2a3bB1 ILE 54 H -0.21 0.22 -0.33 -0.55 8.25 7.38 2a3bB1 ILE 54 HA -0.04 0.17 0.37 -0.75 4.18 3.92 2a3bB1 ILE 54 HB -0.09 0.01 0.09 -0.04 1.89 1.86 2a3bB1 ILE 54 HG12 -0.36 0.24 0.13 -0.04 1.49 1.46 2a3bB1 ILE 54 HG13 -0.99 -0.00 -0.30 -0.04 1.21 -0.12 2a3bB1 ILE 54 HG23 0.09 0.01 0.07 -0.04 0.93 1.06 2a3bB1 ILE 54 HD13 -0.28 -0.03 -0.03 -0.04 0.88 0.51 2a3bB1 TYR 55 H -0.07 0.24 -0.63 -0.55 8.29 7.28 2a3bB1 TYR 55 HA 0.08 0.21 0.68 -0.75 4.56 4.78 2a3bB1 TYR 55 HB2 0.04 0.09 0.24 -0.04 3.06 3.39 2a3bB1 TYR 55 HB3 0.06 0.01 0.18 -0.04 2.98 3.19 2a3bB1 TYR 55 HD2 0.17 0.06 0.06 -0.04 7.15 7.39 2a3bB1 TYR 55 HE2 0.25 -0.02 -0.01 -0.04 6.85 7.03 2a3bB1 GLY 56 H 0.12 0.12 0.14 -0.55 8.43 8.26 2a3bB1 GLY 56 HA2 0.14 0.10 0.34 -0.51 4.01 4.08 2a3bB1 GLY 56 HA3 0.03 0.02 0.35 -0.51 4.01 3.91 2a3bB1 ARG 57 H -0.48 -0.01 -0.25 -0.55 8.46 7.17 2a3bB1 ARG 57 HA -0.44 0.09 0.40 -0.75 4.34 3.63 2a3bB1 ARG 57 HB2 -0.42 0.08 0.13 -0.04 1.90 1.65 2a3bB1 ARG 57 HB3 -0.34 0.02 0.05 -0.04 1.80 1.48 2a3bB1 ARG 57 HG2 -1.21 0.03 -0.03 -0.04 1.67 0.41 2a3bB1 ARG 57 HG3 -1.87 -0.06 -0.02 -0.04 1.67 -0.32 2a3bB1 ARG 57 HD2 -0.56 -0.02 -0.06 -0.04 3.22 2.54 2a3bB1 ARG 57 HD3 -0.55 -0.04 -0.02 -0.04 3.22 2.57 2a3bB1 ASN 58 H -0.05 0.31 -0.61 -0.55 8.53 7.63 2a3bB1 ASN 58 HA 0.04 0.06 0.18 -0.75 4.76 4.28 2a3bB1 ASN 58 HB2 0.08 0.05 -0.10 -0.04 2.88 2.87 2a3bB1 ASN 58 HB3 0.08 0.09 -0.04 -0.04 2.79 2.89 2a3bB1 ASN 58 HD21 0.06 -0.05 0.03 -0.04 7.03 7.03 2a3bB1 ASN 58 HD22 0.07 0.01 0.05 -0.04 7.74 7.83 2a3bB1 HIS 59 H 0.01 0.49 -0.15 -0.55 8.41 8.22 2a3bB1 HIS 59 HA -0.00 0.14 0.79 -0.75 4.63 4.81 2a3bB1 HIS 59 HB2 -0.09 0.22 -0.19 -0.04 3.26 3.16 2a3bB1 HIS 59 HB3 -0.22 -0.13 -0.06 -0.04 3.20 2.74 2a3bB1 HIS 59 HD2 -0.49 -0.16 -0.22 -0.04 6.97 6.06 2a3bB1 HIS 59 HE1 -0.00 0.12 -0.27 -0.04 7.75 7.56 2a3bB1 ASN 60 H -0.21 0.22 0.08 -0.55 8.53 8.07 2a3bB1 ASN 60 HA 0.10 0.20 0.79 -0.75 4.76 5.09 2a3bB1 ASN 60 HB2 -0.20 -0.03 -0.05 -0.04 2.88 2.57 2a3bB1 ASN 60 HB3 -0.35 0.03 0.03 -0.04 2.79 2.46 2a3bB1 ASN 60 HD21 0.12 0.07 -0.15 -0.04 7.03 7.02 2a3bB1 ASN 60 HD22 0.00 0.01 -0.09 -0.04 7.74 7.62 2a3bB1 PRO 61 HA -0.64 0.05 0.30 -0.51 4.44 3.63 2a3bB1 PRO 61 HB2 -0.45 0.07 -0.10 -0.04 2.28 1.75 2a3bB1 PRO 61 HB3 -0.57 0.09 -0.04 -0.04 2.02 1.46 2a3bB1 PRO 61 HG2 -0.50 0.10 0.12 -0.04 2.03 1.70 2a3bB1 PRO 61 HG3 -1.38 -0.00 0.02 -0.04 2.03 0.63 2a3bB1 PRO 61 HD2 -0.49 0.13 0.14 -0.04 3.68 3.42 2a3bB1 PRO 61 HD3 -0.20 0.11 0.19 -0.04 3.65 3.71 2a3bB1 GLN 62 H -0.37 0.07 -0.31 -0.55 8.47 7.31 2a3bB1 GLN 62 HA -0.20 0.13 0.33 -0.75 4.36 3.86 2a3bB1 GLN 62 HB2 -0.21 -0.04 -0.09 -0.04 2.15 1.77 2a3bB1 GLN 62 HB3 -0.16 0.05 0.03 -0.04 2.02 1.91 2a3bB1 GLN 62 HG2 -0.23 0.05 -0.01 -0.04 2.40 2.17 2a3bB1 GLN 62 HG3 -0.28 0.06 0.00 -0.04 2.39 2.13 2a3bB1 GLN 62 HE21 -1.36 -0.03 -0.04 -0.04 6.97 5.50 2a3bB1 GLN 62 HE22 -0.35 0.06 -0.02 -0.04 7.69 7.35 2a3bB1 ASP 63 H -0.24 0.50 -0.47 -0.55 8.40 7.64 2a3bB1 ASP 63 HA -0.07 0.13 0.63 -0.75 4.63 4.58 2a3bB1 ASP 63 HB2 -0.31 0.04 0.01 -0.04 2.71 2.41 2a3bB1 ASP 63 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 2a3bB1 LEU 64 H -0.13 0.49 -0.22 -0.55 8.37 7.97 2a3bB1 LEU 64 HA 0.05 0.03 0.35 -0.75 4.35 4.03 2a3bB1 LEU 64 HB2 -0.09 0.15 0.06 -0.04 1.64 1.72 2a3bB1 LEU 64 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.42 2a3bB1 LEU 64 HG -0.05 -0.03 -0.01 -0.04 1.64 1.50 2a3bB1 LEU 64 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 2a3bB1 LEU 64 HD23 0.20 -0.02 -0.11 -0.04 0.89 0.92 2a3bB1 PRO 65 HA -0.01 0.11 0.46 -0.51 4.44 4.49 2a3bB1 PRO 65 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.29 2a3bB1 PRO 65 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2a3bB1 PRO 65 HG2 -0.02 0.04 -0.06 -0.04 2.03 1.95 2a3bB1 PRO 65 HG3 -0.07 -0.03 0.01 -0.04 2.03 1.89 2a3bB1 PRO 65 HD2 0.02 0.05 0.04 -0.04 3.68 3.75 2a3bB1 PRO 65 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 2a3bB1 VAL 66 H -0.02 0.60 -0.06 -0.55 8.24 8.21 2a3bB1 VAL 66 HA 0.00 0.03 0.09 -0.75 4.13 3.50 2a3bB1 VAL 66 HB -0.02 0.09 -0.07 -0.04 2.12 2.07 2a3bB1 VAL 66 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.83 2a3bB1 VAL 66 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.90 2a3bB1 GLU 67 H 0.02 0.04 -0.29 -0.55 8.60 7.82 2a3bB1 GLU 67 HA 0.06 0.17 0.41 -0.75 4.29 4.18 2a3bB1 GLU 67 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 2a3bB1 GLU 67 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2a3bB1 GLU 67 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 2a3bB1 GLU 67 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 2a3bB1 ARG 68 H 0.08 0.45 -0.41 -0.55 8.46 8.03 2a3bB1 ARG 68 HA 0.36 0.20 0.81 -0.75 4.34 4.96 2a3bB1 ARG 68 HB2 0.06 0.04 -0.01 -0.04 1.90 1.96 2a3bB1 ARG 68 HB3 0.15 -0.05 0.05 -0.04 1.80 1.90 2a3bB1 ARG 68 HG2 0.07 0.06 -0.16 -0.04 1.67 1.60 2a3bB1 ARG 68 HG3 0.05 -0.07 -0.22 -0.04 1.67 1.39 2a3bB1 ARG 68 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.08 2a3bB1 ARG 68 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2a3bB1 LEU 69 H 0.14 0.44 -0.30 -0.55 8.37 8.10 2a3bB1 LEU 69 HA -0.02 0.10 0.88 -0.75 4.35 4.56 2a3bB1 LEU 69 HB2 0.03 0.06 -0.15 -0.04 1.64 1.54 2a3bB1 LEU 69 HB3 0.04 0.00 -0.06 -0.04 1.64 1.59 2a3bB1 LEU 69 HG 0.04 0.06 -0.45 -0.04 1.64 1.25 2a3bB1 LEU 69 HD13 0.03 -0.04 -0.31 -0.04 0.93 0.57 2a3bB1 LEU 69 HD23 0.12 -0.00 -0.21 -0.04 0.89 0.75 2a3bB1 THR 70 H -0.07 0.52 0.42 -0.55 8.28 8.60 2a3bB1 THR 70 HA -0.11 0.37 0.97 -0.75 4.39 4.87 2a3bB1 THR 70 HB -0.12 0.11 0.13 -0.04 4.32 4.40 2a3bB1 THR 70 HG23 -0.39 0.04 -0.03 -0.04 1.22 0.81 2a3bB1 HIS 71 H 0.12 0.39 0.38 -0.55 8.41 8.75 2a3bB1 HIS 71 HA 0.05 0.42 1.09 -0.75 4.63 5.43 2a3bB1 HIS 71 HB2 0.09 -0.16 -0.06 -0.04 3.26 3.09 2a3bB1 HIS 71 HB3 0.12 -0.04 -0.16 -0.04 3.20 3.08 2a3bB1 HIS 71 HD2 0.24 -0.08 -0.19 -0.04 6.97 6.90 2a3bB1 HIS 71 HE1 -0.07 0.09 -0.13 -0.04 7.75 7.60 2a3bB1 VAL 72 H 0.09 0.73 0.37 -0.55 8.24 8.88 2a3bB1 VAL 72 HA 0.07 0.18 1.00 -0.75 4.13 4.62 2a3bB1 VAL 72 HB 0.03 0.05 0.11 -0.04 2.12 2.27 2a3bB1 VAL 72 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 2a3bB1 VAL 72 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 2a3bB1 LEU 73 H -0.05 0.64 0.27 -0.55 8.37 8.68 2a3bB1 LEU 73 HA -0.03 0.22 0.80 -0.75 4.35 4.59 2a3bB1 LEU 73 HB2 -0.74 -0.13 0.03 -0.04 1.64 0.76 2a3bB1 LEU 73 HB3 -0.31 -0.02 -0.15 -0.04 1.64 1.12 2a3bB1 LEU 73 HG -0.18 0.01 -0.34 -0.04 1.64 1.08 2a3bB1 LEU 73 HD13 -0.57 -0.01 -0.27 -0.04 0.93 0.04 2a3bB1 LEU 73 HD23 -0.03 0.04 -0.34 -0.04 0.89 0.52 2a3bB1 TYR 74 H 0.08 0.89 0.29 -0.55 8.29 8.99 2a3bB1 TYR 74 HA 0.01 0.20 0.81 -0.75 4.56 4.83 2a3bB1 TYR 74 HB2 0.07 0.07 0.01 -0.04 3.06 3.16 2a3bB1 TYR 74 HB3 -0.06 -0.02 0.19 -0.04 2.98 3.04 2a3bB1 TYR 74 HD2 0.10 -0.00 -0.10 -0.04 7.15 7.11 2a3bB1 TYR 74 HE2 0.14 -0.05 -0.11 -0.04 6.85 6.79 2a3bB1 ALA 75 H -0.44 0.60 0.41 -0.55 8.40 8.43 2a3bB1 ALA 75 HA -0.29 0.22 0.90 -0.75 4.34 4.42 2a3bB1 ALA 75 HB3 -1.27 -0.03 -0.01 -0.04 1.41 0.07 2a3bB1 PHE 76 H 0.27 0.15 0.24 -0.55 8.34 8.44 2a3bB1 PHE 76 HA 0.10 0.26 0.57 -0.75 4.62 4.79 2a3bB1 PHE 76 HB2 0.35 -0.10 0.04 -0.04 3.15 3.40 2a3bB1 PHE 76 HB3 0.30 0.25 0.04 -0.04 3.06 3.60 2a3bB1 PHE 76 HD2 0.27 0.06 -0.21 -0.04 7.28 7.36 2a3bB1 PHE 76 HE2 0.33 -0.01 -0.14 -0.04 7.38 7.51 2a3bB1 PHE 76 HZ 0.09 -0.00 -0.07 -0.04 7.32 7.29 2a3bB1 ALA 77 H 0.24 0.57 0.46 -0.55 8.40 9.12 2a3bB1 ALA 77 HA -0.05 0.05 0.84 -0.75 4.34 4.42 2a3bB1 ALA 77 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.27 2a3bB1 ASN 78 H -0.65 0.62 0.30 -0.55 8.53 8.25 2a3bB1 ASN 78 HA -0.66 0.10 0.80 -0.75 4.76 4.25 2a3bB1 ASN 78 HB2 -1.42 -0.03 0.00 -0.04 2.88 1.39 2a3bB1 ASN 78 HB3 -1.52 0.03 -0.01 -0.04 2.79 1.26 2a3bB1 ASN 78 HD21 -0.23 0.03 -0.02 -0.04 7.03 6.78 2a3bB1 ASN 78 HD22 -0.37 -0.01 -0.05 -0.04 7.74 7.27 2a3bB1 VAL 79 H -0.43 0.23 0.12 -0.55 8.24 7.61 2a3bB1 VAL 79 HA -0.16 0.35 0.79 -0.75 4.13 4.36 2a3bB1 VAL 79 HB -0.23 0.01 -0.22 -0.04 2.12 1.63 2a3bB1 VAL 79 HG13 -0.70 -0.03 -0.17 -0.04 0.97 0.03 2a3bB1 VAL 79 HG23 0.03 0.04 -0.40 -0.04 0.95 0.58 2a3bB1 ARG 80 H 0.04 0.72 0.10 -0.55 8.46 8.76 2a3bB1 ARG 80 HA 0.00 0.15 0.59 -0.75 4.34 4.33 2a3bB1 ARG 80 HB2 -0.01 -0.03 0.19 -0.04 1.90 2.01 2a3bB1 ARG 80 HB3 -0.03 -0.18 0.03 -0.04 1.80 1.57 2a3bB1 ARG 80 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 2a3bB1 ARG 80 HG3 -0.01 0.06 -0.04 -0.04 1.67 1.64 2a3bB1 ARG 80 HD2 -0.11 -0.07 -0.01 -0.04 3.22 3.00 2a3bB1 ARG 80 HD3 -0.14 0.02 -0.02 -0.04 3.22 3.04 2a3bB1 PRO 81 HA -0.08 0.20 0.44 -0.51 4.44 4.48 2a3bB1 PRO 81 HB2 -0.04 0.04 0.00 -0.04 2.28 2.23 2a3bB1 PRO 81 HB3 -0.08 0.07 0.18 -0.04 2.02 2.15 2a3bB1 PRO 81 HG2 -0.03 -0.04 0.12 -0.04 2.03 2.03 2a3bB1 PRO 81 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2a3bB1 PRO 81 HD2 -0.03 0.03 0.28 -0.04 3.68 3.91 2a3bB1 PRO 81 HD3 -0.07 0.27 0.31 -0.04 3.65 4.11 2a3bB1 GLU 82 H -0.03 0.06 -0.17 -0.55 8.60 7.91 2a3bB1 GLU 82 HA -0.01 0.21 0.51 -0.75 4.29 4.24 2a3bB1 GLU 82 HB2 -0.02 0.04 0.03 -0.04 2.09 2.11 2a3bB1 GLU 82 HB3 -0.02 0.01 0.03 -0.04 1.99 1.98 2a3bB1 GLU 82 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 2a3bB1 GLU 82 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.28 2a3bB1 THR 83 H -0.02 -0.03 -0.23 -0.55 8.28 7.45 2a3bB1 THR 83 HA 0.00 0.29 1.01 -0.75 4.39 4.94 2a3bB1 THR 83 HB -0.01 0.06 0.06 -0.04 4.32 4.39 2a3bB1 THR 83 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 2a3bB1 GLY 84 H 0.00 0.55 0.10 -0.55 8.43 8.54 2a3bB1 GLY 84 HA2 0.08 0.03 0.26 -0.51 4.01 3.88 2a3bB1 GLY 84 HA3 0.10 0.29 0.65 -0.51 4.01 4.53 2a3bB1 GLU 85 H -0.00 -0.08 -0.30 -0.55 8.60 7.68 2a3bB1 GLU 85 HA -0.03 0.16 0.33 -0.75 4.29 4.00 2a3bB1 GLU 85 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 2a3bB1 GLU 85 HB3 -0.04 -0.14 0.05 -0.04 1.99 1.81 2a3bB1 GLU 85 HG2 0.04 0.03 -0.61 -0.04 2.34 1.76 2a3bB1 GLU 85 HG3 -0.02 0.07 -0.05 -0.04 2.34 2.30 2a3bB1 VAL 86 H -0.14 0.18 0.22 -0.55 8.24 7.95 2a3bB1 VAL 86 HA -0.21 0.26 0.90 -0.75 4.13 4.33 2a3bB1 VAL 86 HB -0.31 -0.04 0.05 -0.04 2.12 1.78 2a3bB1 VAL 86 HG13 -0.25 -0.00 -0.16 -0.04 0.97 0.52 2a3bB1 VAL 86 HG23 -1.14 0.03 0.00 -0.04 0.95 -0.20 2a3bB1 TYR 87 H -0.26 0.55 0.24 -0.55 8.29 8.27 2a3bB1 TYR 87 HA -0.05 0.16 0.75 -0.75 4.56 4.67 2a3bB1 TYR 87 HB2 -0.03 0.01 0.05 -0.04 3.06 3.05 2a3bB1 TYR 87 HB3 -0.07 0.05 -0.25 -0.04 2.98 2.67 2a3bB1 TYR 87 HD2 -0.09 0.16 -0.22 -0.04 7.15 6.96 2a3bB1 TYR 87 HE2 -0.12 -0.02 -0.18 -0.04 6.85 6.49 2a3bB1 MET 88 H 0.13 0.16 0.14 -0.55 8.47 8.35 2a3bB1 MET 88 HA 0.05 0.09 0.55 -0.75 4.52 4.46 2a3bB1 MET 88 HB2 0.14 0.01 0.03 -0.04 2.15 2.29 2a3bB1 MET 88 HB3 0.16 -0.09 0.05 -0.04 2.03 2.11 2a3bB1 MET 88 HG2 0.12 0.02 0.07 -0.04 2.63 2.79 2a3bB1 MET 88 HG3 0.15 0.06 0.00 -0.04 2.56 2.73 2a3bB1 MET 88 HE3 0.38 0.01 -0.06 -0.04 2.10 2.39 2a3bB1 THR 89 H 0.11 0.15 0.22 -0.55 8.28 8.21 2a3bB1 THR 89 HA 0.09 0.31 1.02 -0.75 4.39 5.05 2a3bB1 THR 89 HB 0.13 -0.02 0.14 -0.04 4.32 4.54 2a3bB1 THR 89 HG23 -0.21 0.01 -0.04 -0.04 1.22 0.94 2a3bB1 ASP 90 H 0.18 0.13 -0.07 -0.55 8.40 8.09 2a3bB1 ASP 90 HA 0.21 0.21 0.74 -0.75 4.63 5.03 2a3bB1 ASP 90 HB2 0.26 0.15 -0.14 -0.04 2.71 2.94 2a3bB1 ASP 90 HB3 0.25 -0.05 0.17 -0.04 2.70 3.03 2a3bB1 SER 91 H 0.18 0.30 0.04 -0.55 8.46 8.43 2a3bB1 SER 91 HA 0.15 0.07 0.31 -0.75 4.49 4.27 2a3bB1 SER 91 HB2 0.15 0.08 0.02 -0.04 3.95 4.17 2a3bB1 SER 91 HB3 0.14 0.00 0.08 -0.04 3.93 4.11 2a3bB1 TRP 92 H 0.39 0.10 -0.20 -0.55 7.97 7.72 2a3bB1 TRP 92 HA 0.09 0.09 0.47 -0.75 4.62 4.51 2a3bB1 TRP 92 HB2 0.11 0.07 0.08 -0.04 3.23 3.44 2a3bB1 TRP 92 HB3 0.17 -0.06 0.10 -0.04 3.23 3.40 2a3bB1 TRP 92 HD1 0.24 -0.03 -0.08 -0.04 7.22 7.30 2a3bB1 TRP 92 HE1 0.06 0.08 -0.06 -0.04 10.20 10.24 2a3bB1 TRP 92 HE3 0.06 -0.03 -0.06 -0.04 7.59 7.53 2a3bB1 TRP 92 HZ2 -0.02 0.08 0.00 -0.04 7.44 7.46 2a3bB1 TRP 92 HZ3 0.03 0.08 -0.09 -0.04 7.13 7.11 2a3bB1 TRP 92 HH2 -0.01 0.05 0.02 -0.04 7.19 7.21 2a3bB1 ALA 93 H 0.31 0.05 -0.07 -0.55 8.40 8.14 2a3bB1 ALA 93 HA -0.23 0.11 0.46 -0.75 4.34 3.93 2a3bB1 ALA 93 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 2a3bB1 ASP 94 H 0.15 0.69 -0.03 -0.55 8.40 8.66 2a3bB1 ASP 94 HA 0.18 0.03 0.49 -0.75 4.63 4.58 2a3bB1 ASP 94 HB2 0.13 -0.03 0.07 -0.04 2.71 2.84 2a3bB1 ASP 94 HB3 0.13 0.06 -0.02 -0.04 2.70 2.83 2a3bB1 ILE 95 H 0.04 0.37 0.04 -0.55 8.25 8.15 2a3bB1 ILE 95 HA -0.08 0.44 0.88 -0.75 4.18 4.66 2a3bB1 ILE 95 HB -0.19 -0.03 0.14 -0.04 1.89 1.77 2a3bB1 ILE 95 HG12 0.06 -0.10 0.07 -0.04 1.49 1.48 2a3bB1 ILE 95 HG13 0.05 0.08 -0.22 -0.04 1.21 1.08 2a3bB1 ILE 95 HG23 -0.10 -0.00 -0.24 -0.04 0.93 0.54 2a3bB1 ILE 95 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 2a3bB1 GLU 96 H -0.01 0.33 0.25 -0.55 8.60 8.63 2a3bB1 GLU 96 HA 0.18 0.25 0.98 -0.75 4.29 4.94 2a3bB1 GLU 96 HB2 0.26 -0.11 0.04 -0.04 2.09 2.24 2a3bB1 GLU 96 HB3 0.26 0.01 0.01 -0.04 1.99 2.22 2a3bB1 GLU 96 HG2 0.16 0.08 -0.09 -0.04 2.34 2.46 2a3bB1 GLU 96 HG3 0.14 -0.01 -0.13 -0.04 2.34 2.29 2a3bB1 LYS 97 H -0.59 0.56 0.23 -0.55 8.42 8.05 2a3bB1 LYS 97 HA -1.71 -0.03 0.36 -0.75 4.32 2.19 2a3bB1 LYS 97 HB2 -1.88 -0.02 0.04 -0.04 1.87 -0.04 2a3bB1 LYS 97 HB3 -0.73 -0.08 0.09 -0.04 1.79 1.04 2a3bB1 LYS 97 HG2 -1.05 0.09 -0.40 -0.04 1.46 0.05 2a3bB1 LYS 97 HG3 -0.86 -0.02 0.01 -0.04 1.46 0.55 2a3bB1 LYS 97 HD2 -0.56 -0.07 -0.05 -0.04 1.69 0.97 2a3bB1 LYS 97 HD3 -0.61 -0.04 -0.07 -0.04 1.68 0.91 2a3bB1 LYS 97 HE2 -0.19 0.01 -0.03 -0.04 2.99 2.74 2a3bB1 LYS 97 HE3 -0.93 0.05 -0.09 -0.04 2.99 1.98 2a3bB1 HIS 98 H -0.34 0.10 0.19 -0.55 8.41 7.82 2a3bB1 HIS 98 HA -0.35 0.13 0.87 -0.75 4.63 4.53 2a3bB1 HIS 98 HB2 -0.22 -0.05 0.16 -0.04 3.26 3.11 2a3bB1 HIS 98 HB3 -0.29 0.02 -0.04 -0.04 3.20 2.84 2a3bB1 HIS 98 HD2 -0.54 0.12 -0.17 -0.04 6.97 6.33 2a3bB1 HIS 98 HE1 -2.16 -0.13 -0.24 -0.04 7.75 5.18 2a3bB1 TYR 99 H -0.22 0.19 0.17 -0.55 8.29 7.87 2a3bB1 TYR 99 HA -0.12 0.19 0.84 -0.75 4.56 4.72 2a3bB1 TYR 99 HB2 -0.16 -0.01 -0.01 -0.04 3.06 2.84 2a3bB1 TYR 99 HB3 -0.13 0.12 0.01 -0.04 2.98 2.94 2a3bB1 TYR 99 HD2 -0.13 0.06 -0.07 -0.04 7.15 6.97 2a3bB1 TYR 99 HE2 -0.14 -0.04 -0.22 -0.04 6.85 6.41 2a3bB1 PRO 100 HA -0.08 -0.01 0.46 -0.51 4.44 4.30 2a3bB1 PRO 100 HB2 -0.03 0.05 0.09 -0.04 2.28 2.35 2a3bB1 PRO 100 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 2a3bB1 PRO 100 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2a3bB1 PRO 100 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2a3bB1 PRO 100 HD2 0.12 0.10 0.18 -0.04 3.68 4.05 2a3bB1 PRO 100 HD3 0.08 0.15 0.19 -0.04 3.65 4.03 2a3bB1 GLY 101 H -0.12 0.10 0.20 -0.55 8.43 8.06 2a3bB1 GLY 101 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.69 2a3bB1 GLY 101 HA3 -0.08 0.22 0.74 -0.51 4.01 4.38 2a3bB1 ASP 102 H -0.31 0.41 0.05 -0.55 8.40 8.00 2a3bB1 ASP 102 HA -0.20 0.18 0.81 -0.75 4.63 4.66 2a3bB1 ASP 102 HB2 -1.23 -0.02 0.18 -0.04 2.71 1.60 2a3bB1 ASP 102 HB3 -1.41 0.00 0.00 -0.04 2.70 1.26 2a3bB1 SER 103 H -0.14 0.28 0.16 -0.55 8.46 8.21 2a3bB1 SER 103 HA -0.35 0.18 0.96 -0.75 4.49 4.53 2a3bB1 SER 103 HB2 -0.11 0.09 -0.15 -0.04 3.95 3.74 2a3bB1 SER 103 HB3 -0.03 0.00 0.03 -0.04 3.93 3.89 2a3bB1 TRP 104 H -0.09 0.18 0.14 -0.55 7.97 7.65 2a3bB1 TRP 104 HA 0.05 0.16 0.44 -0.75 4.62 4.52 2a3bB1 TRP 104 HB2 0.02 -0.02 0.06 -0.04 3.23 3.24 2a3bB1 TRP 104 HB3 0.02 0.06 0.12 -0.04 3.23 3.39 2a3bB1 TRP 104 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.18 2a3bB1 TRP 104 HE1 -0.12 -0.01 0.00 -0.04 10.20 10.03 2a3bB1 TRP 104 HE3 0.00 0.08 -0.09 -0.04 7.59 7.54 2a3bB1 TRP 104 HZ2 -0.42 -0.03 -0.01 -0.04 7.44 6.94 2a3bB1 TRP 104 HZ3 -0.16 0.04 -0.07 -0.04 7.13 6.90 2a3bB1 TRP 104 HH2 -0.38 0.06 -0.01 -0.04 7.19 6.81 2a3bB1 SER 105 H 0.14 -0.04 -0.52 -0.55 8.46 7.49 2a3bB1 SER 105 HA 0.12 0.06 0.31 -0.75 4.49 4.24 2a3bB1 SER 105 HB2 0.06 0.01 0.04 -0.04 3.95 4.03 2a3bB1 SER 105 HB3 0.07 -0.05 0.03 -0.04 3.93 3.93 2a3bB1 ASP 106 H 0.20 0.25 -0.44 -0.55 8.40 7.86 2a3bB1 ASP 106 HA 0.09 -0.02 0.42 -0.75 4.63 4.37 2a3bB1 ASP 106 HB2 0.31 0.00 0.05 -0.04 2.71 3.03 2a3bB1 ASP 106 HB3 0.13 0.00 -0.05 -0.04 2.70 2.74 2a3bB1 THR 107 H 0.07 0.04 0.18 -0.55 8.28 8.02 2a3bB1 THR 107 HA 0.07 0.19 0.61 -0.75 4.39 4.51 2a3bB1 THR 107 HB 0.03 -0.09 0.12 -0.04 4.32 4.35 2a3bB1 THR 107 HG23 0.04 0.03 0.04 -0.04 1.22 1.30 2a3bB1 GLY 108 H 0.03 0.08 0.16 -0.55 8.43 8.16 2a3bB1 GLY 108 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2a3bB1 GLY 108 HA3 0.03 0.07 0.54 -0.51 4.01 4.14 2a3bB1 ASN 109 H 0.03 0.16 0.24 -0.55 8.53 8.42 2a3bB1 ASN 109 HA 0.09 0.12 0.73 -0.75 4.76 4.94 2a3bB1 ASN 109 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.90 2a3bB1 ASN 109 HB3 -0.02 0.16 0.30 -0.04 2.79 3.19 2a3bB1 ASN 109 HD21 -0.18 -0.06 -0.10 -0.04 7.03 6.65 2a3bB1 ASN 109 HD22 -0.23 0.15 -0.03 -0.04 7.74 7.58 2a3bB1 ASN 110 H 0.16 0.24 0.16 -0.55 8.53 8.55 2a3bB1 ASN 110 HA 0.03 0.02 1.06 -0.75 4.76 5.12 2a3bB1 ASN 110 HB2 0.22 0.05 -0.04 -0.04 2.88 3.06 2a3bB1 ASN 110 HB3 -0.38 0.06 -0.06 -0.04 2.79 2.37 2a3bB1 ASN 110 HD21 0.12 0.33 -0.78 -0.04 7.03 6.66 2a3bB1 ASN 110 HD22 0.20 0.05 -0.34 -0.04 7.74 7.61 2a3bB1 VAL 111 H -0.43 0.11 0.18 -0.55 8.24 7.55 2a3bB1 VAL 111 HA -0.46 0.19 0.95 -0.75 4.13 4.05 2a3bB1 VAL 111 HB -1.66 -0.04 -0.02 -0.04 2.12 0.37 2a3bB1 VAL 111 HG13 -0.46 -0.00 0.06 -0.04 0.97 0.54 2a3bB1 VAL 111 HG23 -0.48 0.02 0.00 -0.04 0.95 0.45 2a3bB1 TYR 112 H -0.09 0.60 0.22 -0.55 8.29 8.47 2a3bB1 TYR 112 HA -0.11 0.15 0.78 -0.75 4.56 4.62 2a3bB1 TYR 112 HB2 0.01 0.13 -0.05 -0.04 3.06 3.11 2a3bB1 TYR 112 HB3 -0.07 -0.04 0.16 -0.04 2.98 2.98 2a3bB1 TYR 112 HD2 0.03 0.06 -0.03 -0.04 7.15 7.16 2a3bB1 TYR 112 HE2 0.16 -0.01 -0.07 -0.04 6.85 6.89 2a3bB1 GLY 113 H 0.08 0.56 -0.01 -0.55 8.43 8.52 2a3bB1 GLY 113 HA2 -0.09 0.04 0.21 -0.51 4.01 3.66 2a3bB1 GLY 113 HA3 -0.08 -0.02 -0.01 -0.51 4.01 3.39 2a3bB1 CYS 114 H -0.00 0.66 0.35 -0.55 8.50 8.95 2a3bB1 CYS 114 HA -0.16 -0.01 0.50 -0.75 4.58 4.15 2a3bB1 CYS 114 HB2 0.06 0.02 0.16 -0.04 2.97 3.16 2a3bB1 CYS 114 HB3 -0.18 -0.04 0.02 -0.04 2.97 2.73 2a3bB1 ILE 115 H -0.18 0.58 0.11 -0.55 8.25 8.21 2a3bB1 ILE 115 HA -0.40 0.00 0.39 -0.75 4.18 3.42 2a3bB1 ILE 115 HB -0.27 0.14 0.16 -0.04 1.89 1.88 2a3bB1 ILE 115 HG12 -0.17 0.03 0.13 -0.04 1.49 1.43 2a3bB1 ILE 115 HG13 -0.17 -0.08 -0.02 -0.04 1.21 0.89 2a3bB1 ILE 115 HG23 -0.41 0.02 -0.07 -0.04 0.93 0.43 2a3bB1 ILE 115 HD13 -0.34 -0.01 -0.03 -0.04 0.88 0.46 2a3bB1 LYS 116 H -0.20 0.50 -0.29 -0.55 8.42 7.87 2a3bB1 LYS 116 HA -0.20 0.09 0.39 -0.75 4.32 3.85 2a3bB1 LYS 116 HB2 -0.26 0.23 0.03 -0.04 1.87 1.83 2a3bB1 LYS 116 HB3 -0.11 -0.04 -0.07 -0.04 1.79 1.53 2a3bB1 LYS 116 HG2 -0.09 -0.03 -0.37 -0.04 1.46 0.93 2a3bB1 LYS 116 HG3 -0.12 0.00 -0.02 -0.04 1.46 1.28 2a3bB1 LYS 116 HD2 -0.19 0.09 0.06 -0.04 1.69 1.61 2a3bB1 LYS 116 HD3 0.05 -0.10 -0.02 -0.04 1.68 1.57 2a3bB1 LYS 116 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.79 2a3bB1 LYS 116 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 2a3bB1 GLN 117 H -0.19 0.34 -0.31 -0.55 8.47 7.76 2a3bB1 GLN 117 HA -0.20 0.06 0.34 -0.75 4.36 3.80 2a3bB1 GLN 117 HB2 -0.37 0.06 0.12 -0.04 2.15 1.92 2a3bB1 GLN 117 HB3 -0.39 -0.12 -0.02 -0.04 2.02 1.45 2a3bB1 GLN 117 HG2 -0.28 0.24 -0.01 -0.04 2.40 2.31 2a3bB1 GLN 117 HG3 -0.97 -0.12 -0.04 -0.04 2.39 1.21 2a3bB1 GLN 117 HE21 -0.12 0.09 -0.12 -0.04 6.97 6.78 2a3bB1 GLN 117 HE22 -0.06 -0.01 -0.11 -0.04 7.69 7.46 2a3bB1 LEU 118 H -0.27 0.62 -0.17 -0.55 8.37 8.01 2a3bB1 LEU 118 HA -0.24 -0.03 0.44 -0.75 4.35 3.77 2a3bB1 LEU 118 HB2 -0.29 0.16 0.12 -0.04 1.64 1.59 2a3bB1 LEU 118 HB3 -0.19 -0.00 -0.04 -0.04 1.64 1.37 2a3bB1 LEU 118 HG -0.43 0.02 0.02 -0.04 1.64 1.21 2a3bB1 LEU 118 HD13 -0.48 -0.04 -0.14 -0.04 0.93 0.24 2a3bB1 LEU 118 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.50 2a3bB1 TYR 119 H -0.10 0.48 -0.14 -0.55 8.29 7.99 2a3bB1 TYR 119 HA -0.16 0.10 0.46 -0.75 4.56 4.19 2a3bB1 TYR 119 HB2 -0.27 0.07 0.14 -0.04 3.06 2.97 2a3bB1 TYR 119 HB3 -0.19 0.06 0.16 -0.04 2.98 2.97 2a3bB1 TYR 119 HD2 -0.17 0.03 -0.12 -0.04 7.15 6.86 2a3bB1 TYR 119 HE2 0.06 0.13 -0.12 -0.04 6.85 6.88 2a3bB1 LEU 120 H -0.04 0.48 -0.19 -0.55 8.37 8.07 2a3bB1 LEU 120 HA -0.05 0.09 0.41 -0.75 4.35 4.04 2a3bB1 LEU 120 HB2 -0.11 0.10 0.10 -0.04 1.64 1.69 2a3bB1 LEU 120 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.45 2a3bB1 LEU 120 HG -0.02 0.16 0.01 -0.04 1.64 1.76 2a3bB1 LEU 120 HD13 -0.09 -0.04 -0.07 -0.04 0.93 0.68 2a3bB1 LEU 120 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2a3bB1 LEU 121 H -0.16 0.36 -0.32 -0.55 8.37 7.71 2a3bB1 LEU 121 HA -0.11 -0.02 0.43 -0.75 4.35 3.89 2a3bB1 LEU 121 HB2 -0.15 0.19 0.09 -0.04 1.64 1.73 2a3bB1 LEU 121 HB3 -0.11 -0.06 -0.03 -0.04 1.64 1.40 2a3bB1 LEU 121 HG -0.19 0.28 0.03 -0.04 1.64 1.73 2a3bB1 LEU 121 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.58 2a3bB1 LEU 121 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.63 2a3bB1 LYS 122 H -0.21 0.44 -0.21 -0.55 8.42 7.89 2a3bB1 LYS 122 HA -0.13 0.15 0.44 -0.75 4.32 4.03 2a3bB1 LYS 122 HB2 -0.42 0.18 0.20 -0.04 1.87 1.79 2a3bB1 LYS 122 HB3 -0.22 -0.02 -0.00 -0.04 1.79 1.50 2a3bB1 LYS 122 HG2 -0.08 0.21 0.07 -0.04 1.46 1.61 2a3bB1 LYS 122 HG3 -0.13 -0.01 0.02 -0.04 1.46 1.30 2a3bB1 LYS 122 HD2 -0.01 -0.25 0.09 -0.04 1.69 1.48 2a3bB1 LYS 122 HD3 -0.12 0.00 0.04 -0.04 1.68 1.57 2a3bB1 LYS 122 HE2 -0.09 0.04 0.09 -0.04 2.99 2.99 2a3bB1 LYS 122 HE3 0.00 -0.10 0.07 -0.04 2.99 2.92 2a3bB1 LYS 123 H -0.27 0.34 -0.35 -0.55 8.42 7.59 2a3bB1 LYS 123 HA -0.16 0.04 0.45 -0.75 4.32 3.90 2a3bB1 LYS 123 HB2 -0.13 0.13 0.16 -0.04 1.87 1.99 2a3bB1 LYS 123 HB3 -0.07 -0.09 -0.01 -0.04 1.79 1.58 2a3bB1 LYS 123 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.25 2a3bB1 LYS 123 HG3 -0.52 0.10 0.00 -0.04 1.46 1.00 2a3bB1 LYS 123 HD2 0.30 0.18 -0.00 -0.04 1.69 2.12 2a3bB1 LYS 123 HD3 0.07 -0.08 0.02 -0.04 1.68 1.65 2a3bB1 LYS 123 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 2a3bB1 LYS 123 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 2a3bB1 GLN 124 H -0.11 0.36 -0.21 -0.55 8.47 7.97 2a3bB1 GLN 124 HA -0.05 0.04 0.56 -0.75 4.36 4.16 2a3bB1 GLN 124 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 2a3bB1 GLN 124 HB3 -0.05 -0.11 0.06 -0.04 2.02 1.88 2a3bB1 GLN 124 HG2 -0.05 -0.10 0.03 -0.04 2.40 2.24 2a3bB1 GLN 124 HG3 -0.06 0.00 -0.03 -0.04 2.39 2.26 2a3bB1 GLN 124 HE21 -0.07 -0.12 -0.08 -0.04 6.97 6.65 2a3bB1 GLN 124 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.58 2a3bB1 ASN 125 H -0.08 0.44 -0.46 -0.55 8.53 7.88 2a3bB1 ASN 125 HA -0.03 0.05 0.78 -0.75 4.76 4.80 2a3bB1 ASN 125 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 2a3bB1 ASN 125 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 2a3bB1 ASN 125 HD21 -0.06 -0.11 -0.11 -0.04 7.03 6.71 2a3bB1 ASN 125 HD22 -0.07 0.68 0.08 -0.04 7.74 8.40 2a3bB1 ARG 126 H -0.03 0.15 -0.00 -0.55 8.46 8.02 2a3bB1 ARG 126 HA -0.04 0.29 0.45 -0.75 4.34 4.28 2a3bB1 ARG 126 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2a3bB1 ARG 126 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 2a3bB1 ARG 126 HG2 -0.03 0.02 0.01 -0.04 1.67 1.62 2a3bB1 ARG 126 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.59 2a3bB1 ARG 126 HD2 -0.06 0.29 -0.03 -0.04 3.22 3.38 2a3bB1 ARG 126 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 2a3bB1 ASN 127 H -0.01 0.02 -0.44 -0.55 8.53 7.55 2a3bB1 ASN 127 HA -0.01 0.26 0.80 -0.75 4.76 5.06 2a3bB1 ASN 127 HB2 0.03 -0.10 -0.00 -0.04 2.88 2.76 2a3bB1 ASN 127 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 2a3bB1 ASN 127 HD21 0.09 0.38 0.12 -0.04 7.03 7.58 2a3bB1 ASN 127 HD22 0.12 -0.02 0.02 -0.04 7.74 7.82 2a3bB1 LEU 128 H -0.04 0.48 -0.21 -0.55 8.37 8.06 2a3bB1 LEU 128 HA -0.08 0.20 0.76 -0.75 4.35 4.47 2a3bB1 LEU 128 HB2 -0.03 -0.01 -0.04 -0.04 1.64 1.51 2a3bB1 LEU 128 HB3 -0.06 0.15 0.09 -0.04 1.64 1.79 2a3bB1 LEU 128 HG -0.04 -0.01 -0.43 -0.04 1.64 1.11 2a3bB1 LEU 128 HD13 -0.02 0.01 -0.39 -0.04 0.93 0.48 2a3bB1 LEU 128 HD23 -0.06 -0.04 -0.21 -0.04 0.89 0.54 2a3bB1 LYS 129 H -0.19 0.70 0.29 -0.55 8.42 8.66 2a3bB1 LYS 129 HA 0.00 0.15 0.85 -0.75 4.32 4.57 2a3bB1 LYS 129 HB2 -0.33 0.09 0.14 -0.04 1.87 1.73 2a3bB1 LYS 129 HB3 0.06 -0.15 -0.07 -0.04 1.79 1.60 2a3bB1 LYS 129 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.37 2a3bB1 LYS 129 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 2a3bB1 LYS 129 HD2 -0.03 0.18 -0.32 -0.04 1.69 1.49 2a3bB1 LYS 129 HD3 -0.10 -0.15 -0.59 -0.04 1.68 0.80 2a3bB1 LYS 129 HE2 -0.60 -0.03 0.03 -0.04 2.99 2.35 2a3bB1 LYS 129 HE3 -0.08 -0.11 -0.09 -0.04 2.99 2.67 2a3bB1 VAL 130 H 0.09 0.25 0.19 -0.55 8.24 8.22 2a3bB1 VAL 130 HA 0.08 0.18 1.04 -0.75 4.13 4.68 2a3bB1 VAL 130 HB 0.10 0.09 0.14 -0.04 2.12 2.41 2a3bB1 VAL 130 HG13 0.15 -0.04 -0.15 -0.04 0.97 0.89 2a3bB1 VAL 130 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 2a3bB1 LEU 131 H 0.09 0.65 0.29 -0.55 8.37 8.86 2a3bB1 LEU 131 HA 0.03 0.23 0.98 -0.75 4.35 4.84 2a3bB1 LEU 131 HB2 0.02 -0.07 -0.16 -0.04 1.64 1.39 2a3bB1 LEU 131 HB3 -0.02 -0.01 -0.42 -0.04 1.64 1.14 2a3bB1 LEU 131 HG 0.10 0.01 -0.45 -0.04 1.64 1.26 2a3bB1 LEU 131 HD13 0.23 -0.03 -0.43 -0.04 0.93 0.66 2a3bB1 LEU 131 HD23 -0.02 0.01 -0.43 -0.04 0.89 0.41 2a3bB1 LEU 132 H -0.36 0.57 0.32 -0.55 8.37 8.35 2a3bB1 LEU 132 HA -0.41 0.11 0.79 -0.75 4.35 4.09 2a3bB1 LEU 132 HB2 -1.89 0.03 0.04 -0.04 1.64 -0.22 2a3bB1 LEU 132 HB3 -0.50 0.05 0.19 -0.04 1.64 1.34 2a3bB1 LEU 132 HG -0.12 -0.01 -0.41 -0.04 1.64 1.06 2a3bB1 LEU 132 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.84 2a3bB1 LEU 132 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 2a3bB1 SER 133 H 0.01 0.65 0.23 -0.55 8.46 8.81 2a3bB1 SER 133 HA 0.16 0.29 0.82 -0.75 4.49 5.01 2a3bB1 SER 133 HB2 0.13 0.00 -0.24 -0.04 3.95 3.79 2a3bB1 SER 133 HB3 0.20 -0.08 -0.13 -0.04 3.93 3.87 2a3bB1 ILE 134 H 0.26 0.83 0.40 -0.55 8.25 9.18 2a3bB1 ILE 134 HA 0.18 0.10 0.94 -0.75 4.18 4.65 2a3bB1 ILE 134 HB 0.35 -0.01 0.12 -0.04 1.89 2.30 2a3bB1 ILE 134 HG12 -0.05 -0.03 -0.16 -0.04 1.49 1.21 2a3bB1 ILE 134 HG13 0.06 -0.00 -0.32 -0.04 1.21 0.91 2a3bB1 ILE 134 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 2a3bB1 ILE 134 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 2a3bB1 GLY 135 H 0.12 0.59 0.26 -0.55 8.43 8.85 2a3bB1 GLY 135 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2a3bB1 GLY 135 HA3 0.38 0.29 0.98 -0.51 4.01 5.15 2a3bB1 GLY 136 H -0.04 0.63 0.25 -0.55 8.43 8.72 2a3bB1 GLY 136 HA2 -0.46 0.04 0.30 -0.51 4.01 3.38 2a3bB1 GLY 136 HA3 -1.55 0.13 0.80 -0.51 4.01 2.88 2a3bB1 TRP 137 H -0.27 0.13 0.11 -0.55 7.97 7.40 2a3bB1 TRP 137 HA -0.19 0.14 0.34 -0.75 4.62 4.16 2a3bB1 TRP 137 HB2 -0.17 -0.08 0.13 -0.04 3.23 3.07 2a3bB1 TRP 137 HB3 -0.15 0.09 -0.01 -0.04 3.23 3.13 2a3bB1 TRP 137 HD1 -0.20 -0.03 -0.07 -0.04 7.22 6.88 2a3bB1 TRP 137 HE1 -0.13 0.04 -0.06 -0.04 10.20 10.01 2a3bB1 TRP 137 HE3 -0.13 -0.00 -0.02 -0.04 7.59 7.40 2a3bB1 TRP 137 HZ2 -0.11 0.04 -0.06 -0.04 7.44 7.26 2a3bB1 TRP 137 HZ3 -0.12 0.01 -0.04 -0.04 7.13 6.94 2a3bB1 TRP 137 HH2 -0.16 0.01 -0.05 -0.04 7.19 6.95 2a3bB1 THR 138 H -0.16 0.03 -0.09 -0.55 8.28 7.52 2a3bB1 THR 138 HA -0.08 0.14 0.40 -0.75 4.39 4.09 2a3bB1 THR 138 HB -0.70 -0.04 0.05 -0.04 4.32 3.59 2a3bB1 THR 138 HG23 -0.21 0.02 -0.11 -0.04 1.22 0.87 2a3bB1 TYR 139 H -0.37 0.09 -0.35 -0.55 8.29 7.11 2a3bB1 TYR 139 HA -0.13 0.18 0.63 -0.75 4.56 4.48 2a3bB1 TYR 139 HB2 -0.24 0.08 -0.05 -0.04 3.06 2.80 2a3bB1 TYR 139 HB3 -0.26 -0.08 0.14 -0.04 2.98 2.74 2a3bB1 TYR 139 HD2 -0.14 0.17 -0.06 -0.04 7.15 7.09 2a3bB1 TYR 139 HE2 0.01 0.01 -0.12 -0.04 6.85 6.70 2a3bB1 SER 140 H -0.01 0.38 -0.33 -0.55 8.46 7.96 2a3bB1 SER 140 HA 0.15 -0.04 0.34 -0.75 4.49 4.19 2a3bB1 SER 140 HB2 0.05 0.24 0.13 -0.04 3.95 4.33 2a3bB1 SER 140 HB3 0.16 -0.00 -0.13 -0.04 3.93 3.92 2a3bB1 PRO 141 HA 0.01 0.04 0.43 -0.51 4.44 4.42 2a3bB1 PRO 141 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2a3bB1 PRO 141 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2a3bB1 PRO 141 HG2 -0.01 0.06 0.05 -0.04 2.03 2.10 2a3bB1 PRO 141 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2a3bB1 PRO 141 HD2 -0.01 0.20 -0.23 -0.04 3.68 3.60 2a3bB1 PRO 141 HD3 -0.00 0.19 -0.07 -0.04 3.65 3.72 2a3bB1 ASN 142 H -0.19 0.52 -0.43 -0.55 8.53 7.88 2a3bB1 ASN 142 HA -0.14 0.08 0.56 -0.75 4.76 4.50 2a3bB1 ASN 142 HB2 -0.36 0.08 0.10 -0.04 2.88 2.67 2a3bB1 ASN 142 HB3 -0.22 0.01 0.07 -0.04 2.79 2.60 2a3bB1 ASN 142 HD21 -0.05 -0.08 0.06 -0.04 7.03 6.92 2a3bB1 ASN 142 HD22 -0.19 -0.04 0.15 -0.04 7.74 7.63 2a3bB1 PHE 143 H -0.41 0.45 -0.25 -0.55 8.34 7.58 2a3bB1 PHE 143 HA -0.58 0.07 0.32 -0.75 4.62 3.68 2a3bB1 PHE 143 HB2 -2.17 0.12 0.06 -0.04 3.15 1.12 2a3bB1 PHE 143 HB3 -3.37 -0.01 -0.14 -0.04 3.06 -0.49 2a3bB1 PHE 143 HD2 -0.64 0.05 -0.01 -0.04 7.28 6.64 2a3bB1 PHE 143 HE2 -0.01 0.05 -0.08 -0.04 7.38 7.29 2a3bB1 PHE 143 HZ 0.05 0.13 -0.36 -0.04 7.32 7.09 2a3bB1 ALA 144 H -0.25 0.19 -0.14 -0.55 8.40 7.65 2a3bB1 ALA 144 HA 0.16 -0.01 0.22 -0.75 4.34 3.96 2a3bB1 ALA 144 HB3 0.16 0.01 0.05 -0.04 1.41 1.59 2a3bB1 PRO 145 HA 0.00 0.03 0.49 -0.51 4.44 4.45 2a3bB1 PRO 145 HB2 -0.03 0.18 -0.03 -0.04 2.28 2.36 2a3bB1 PRO 145 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2a3bB1 PRO 145 HG2 -0.09 0.14 0.09 -0.04 2.03 2.13 2a3bB1 PRO 145 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 2a3bB1 PRO 145 HD2 -0.10 0.03 -0.31 -0.04 3.68 3.25 2a3bB1 PRO 145 HD3 -0.02 0.07 0.05 -0.04 3.65 3.72 2a3bB1 ALA 146 H -0.11 0.40 -0.14 -0.55 8.40 8.00 2a3bB1 ALA 146 HA -0.02 0.08 0.31 -0.75 4.34 3.97 2a3bB1 ALA 146 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.28 2a3bB1 ALA 147 H -0.08 0.60 -0.27 -0.55 8.40 8.10 2a3bB1 ALA 147 HA 0.01 0.10 0.65 -0.75 4.34 4.35 2a3bB1 ALA 147 HB3 0.05 0.00 -0.05 -0.04 1.41 1.37 2a3bB1 SER 148 H 0.02 0.41 -0.38 -0.55 8.46 7.97 2a3bB1 SER 148 HA 0.07 0.01 0.41 -0.75 4.49 4.23 2a3bB1 SER 148 HB2 0.04 -0.12 0.09 -0.04 3.95 3.93 2a3bB1 SER 148 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 2a3bB1 THR 149 H 0.03 0.24 -0.28 -0.55 8.28 7.72 2a3bB1 THR 149 HA 0.03 0.26 1.01 -0.75 4.39 4.94 2a3bB1 THR 149 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 2a3bB1 THR 149 HG23 0.02 0.06 -0.13 -0.04 1.22 1.13 2a3bB1 ASP 150 H 0.03 0.20 0.16 -0.55 8.40 8.24 2a3bB1 ASP 150 HA 0.04 0.15 0.42 -0.75 4.63 4.48 2a3bB1 ASP 150 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 2a3bB1 ASP 150 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 2a3bB1 ALA 151 H 0.03 0.06 -0.11 -0.55 8.40 7.83 2a3bB1 ALA 151 HA 0.03 0.10 0.44 -0.75 4.34 4.16 2a3bB1 ALA 151 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2a3bB1 GLY 152 H 0.03 -0.03 -0.31 -0.55 8.43 7.57 2a3bB1 GLY 152 HA2 0.05 0.18 0.32 -0.51 4.01 4.05 2a3bB1 GLY 152 HA3 0.04 0.26 0.30 -0.51 4.01 4.09 2a3bB1 ARG 153 H 0.05 0.53 -0.06 -0.55 8.46 8.43 2a3bB1 ARG 153 HA 0.05 0.02 0.39 -0.75 4.34 4.05 2a3bB1 ARG 153 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 2a3bB1 ARG 153 HB3 0.03 -0.02 -0.00 -0.04 1.80 1.76 2a3bB1 ARG 153 HG2 0.01 -0.09 0.08 -0.04 1.67 1.63 2a3bB1 ARG 153 HG3 0.04 0.22 0.05 -0.04 1.67 1.94 2a3bB1 ARG 153 HD2 0.05 -0.08 -0.31 -0.04 3.22 2.83 2a3bB1 ARG 153 HD3 0.06 0.15 0.02 -0.04 3.22 3.42 2a3bB1 LYS 154 H 0.06 0.53 -0.18 -0.55 8.42 8.28 2a3bB1 LYS 154 HA 0.08 0.04 0.50 -0.75 4.32 4.19 2a3bB1 LYS 154 HB2 0.05 0.10 0.18 -0.04 1.87 2.16 2a3bB1 LYS 154 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 2a3bB1 LYS 154 HG2 0.05 -0.02 0.05 -0.04 1.46 1.51 2a3bB1 LYS 154 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 2a3bB1 LYS 154 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 2a3bB1 LYS 154 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2a3bB1 LYS 154 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 2a3bB1 LYS 154 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2a3bB1 ASN 155 H 0.08 0.57 -0.17 -0.55 8.53 8.46 2a3bB1 ASN 155 HA 0.05 -0.02 0.50 -0.75 4.76 4.54 2a3bB1 ASN 155 HB2 0.04 0.04 0.15 -0.04 2.88 3.07 2a3bB1 ASN 155 HB3 0.06 0.28 0.14 -0.04 2.79 3.23 2a3bB1 ASN 155 HD21 -0.00 -0.12 -0.09 -0.04 7.03 6.78 2a3bB1 ASN 155 HD22 0.02 0.27 -0.22 -0.04 7.74 7.76 2a3bB1 PHE 156 H 0.22 0.54 -0.15 -0.55 8.34 8.39 2a3bB1 PHE 156 HA 0.01 0.13 0.53 -0.75 4.62 4.54 2a3bB1 PHE 156 HB2 0.02 0.07 0.15 -0.04 3.15 3.35 2a3bB1 PHE 156 HB3 0.05 0.14 0.20 -0.04 3.06 3.40 2a3bB1 PHE 156 HD2 0.02 0.04 -0.31 -0.04 7.28 6.98 2a3bB1 PHE 156 HE2 0.06 -0.04 -0.15 -0.04 7.38 7.21 2a3bB1 PHE 156 HZ 0.22 -0.05 -0.12 -0.04 7.32 7.33 2a3bB1 ALA 157 H 0.27 0.53 -0.15 -0.55 8.40 8.50 2a3bB1 ALA 157 HA 0.27 -0.01 0.34 -0.75 4.34 4.18 2a3bB1 ALA 157 HB3 0.14 0.03 -0.03 -0.04 1.41 1.51 2a3bB1 LYS 158 H 0.09 0.54 -0.17 -0.55 8.42 8.32 2a3bB1 LYS 158 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2a3bB1 LYS 158 HB2 0.05 0.07 0.14 -0.04 1.87 2.08 2a3bB1 LYS 158 HB3 0.04 0.02 0.20 -0.04 1.79 2.00 2a3bB1 LYS 158 HG2 0.01 -0.03 -0.20 -0.04 1.46 1.20 2a3bB1 LYS 158 HG3 0.03 -0.01 0.02 -0.04 1.46 1.47 2a3bB1 LYS 158 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2a3bB1 LYS 158 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2a3bB1 LYS 158 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2a3bB1 LYS 158 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2a3bB1 THR 159 H 0.00 0.79 -0.01 -0.55 8.28 8.51 2a3bB1 THR 159 HA -0.02 0.01 0.50 -0.75 4.39 4.12 2a3bB1 THR 159 HB -0.05 0.09 0.17 -0.04 4.32 4.50 2a3bB1 THR 159 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 2a3bB1 ALA 160 H -0.10 0.70 -0.08 -0.55 8.40 8.36 2a3bB1 ALA 160 HA -0.11 -0.04 0.43 -0.75 4.34 3.87 2a3bB1 ALA 160 HB3 -0.16 0.01 0.07 -0.04 1.41 1.29 2a3bB1 VAL 161 H -0.02 0.62 -0.14 -0.55 8.24 8.15 2a3bB1 VAL 161 HA -0.13 0.02 0.44 -0.75 4.13 3.71 2a3bB1 VAL 161 HB -0.02 0.12 0.12 -0.04 2.12 2.29 2a3bB1 VAL 161 HG13 -0.17 0.00 -0.08 -0.04 0.97 0.67 2a3bB1 VAL 161 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2a3bB1 LYS 162 H -0.05 0.45 -0.27 -0.55 8.42 7.99 2a3bB1 LYS 162 HA -0.07 0.04 0.46 -0.75 4.32 3.99 2a3bB1 LYS 162 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 2a3bB1 LYS 162 HB3 -0.03 0.18 0.22 -0.04 1.79 2.12 2a3bB1 LYS 162 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2a3bB1 LYS 162 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 2a3bB1 LYS 162 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.68 2a3bB1 LYS 162 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2a3bB1 LYS 162 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2a3bB1 LYS 162 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 2a3bB1 LEU 163 H -0.03 0.47 -0.18 -0.55 8.37 8.08 2a3bB1 LEU 163 HA 0.04 -0.04 0.44 -0.75 4.35 4.04 2a3bB1 LEU 163 HB2 0.03 0.23 0.16 -0.04 1.64 2.02 2a3bB1 LEU 163 HB3 0.16 -0.11 0.00 -0.04 1.64 1.65 2a3bB1 LEU 163 HG 0.00 0.29 0.10 -0.04 1.64 1.99 2a3bB1 LEU 163 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 2a3bB1 LEU 163 HD23 0.08 -0.04 0.03 -0.04 0.89 0.91 2a3bB1 LEU 164 H -0.04 0.48 -0.19 -0.55 8.37 8.07 2a3bB1 LEU 164 HA 0.21 -0.10 0.42 -0.75 4.35 4.13 2a3bB1 LEU 164 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 2a3bB1 LEU 164 HB3 -0.25 0.15 0.16 -0.04 1.64 1.66 2a3bB1 LEU 164 HG -0.06 0.01 0.02 -0.04 1.64 1.57 2a3bB1 LEU 164 HD13 -0.25 -0.01 -0.20 -0.04 0.93 0.44 2a3bB1 LEU 164 HD23 -0.68 0.02 -0.28 -0.04 0.89 -0.09 2a3bB1 GLN 165 H -0.23 0.53 -0.18 -0.55 8.47 8.05 2a3bB1 GLN 165 HA 0.03 0.11 0.36 -0.75 4.36 4.11 2a3bB1 GLN 165 HB2 0.05 -0.06 0.01 -0.04 2.15 2.12 2a3bB1 GLN 165 HB3 -0.55 0.09 0.09 -0.04 2.02 1.62 2a3bB1 GLN 165 HG2 -0.08 0.18 0.15 -0.04 2.40 2.61 2a3bB1 GLN 165 HG3 0.00 -0.04 -0.40 -0.04 2.39 1.90 2a3bB1 GLN 165 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.92 2a3bB1 GLN 165 HE22 0.03 0.21 -0.06 -0.04 7.69 7.83 2a3bB1 ASP 166 H -0.06 0.36 -0.27 -0.55 8.40 7.89 2a3bB1 ASP 166 HA -0.01 0.01 0.79 -0.75 4.63 4.66 2a3bB1 ASP 166 HB2 0.03 0.09 0.18 -0.04 2.71 2.96 2a3bB1 ASP 166 HB3 0.13 -0.10 0.02 -0.04 2.70 2.70 2a3bB1 LEU 167 H -0.16 0.68 0.07 -0.55 8.37 8.41 2a3bB1 LEU 167 HA -0.32 0.10 0.63 -0.75 4.35 4.01 2a3bB1 LEU 167 HB2 -0.58 0.06 0.02 -0.04 1.64 1.10 2a3bB1 LEU 167 HB3 -0.57 -0.07 0.09 -0.04 1.64 1.05 2a3bB1 LEU 167 HG 0.01 0.07 0.08 -0.04 1.64 1.77 2a3bB1 LEU 167 HD13 0.17 -0.04 -0.02 -0.04 0.93 1.00 2a3bB1 LEU 167 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 2a3bB1 GLY 168 H -0.64 0.30 -0.26 -0.55 8.43 7.28 2a3bB1 GLY 168 HA2 -2.21 0.11 0.20 -0.51 4.01 1.60 2a3bB1 GLY 168 HA3 -0.69 0.07 0.43 -0.51 4.01 3.31 2a3bB1 PHE 169 H -0.33 0.13 0.09 -0.55 8.34 7.68 2a3bB1 PHE 169 HA -0.05 0.21 0.75 -0.75 4.62 4.77 2a3bB1 PHE 169 HB2 -0.10 -0.05 0.13 -0.04 3.15 3.08 2a3bB1 PHE 169 HB3 -0.03 -0.02 0.26 -0.04 3.06 3.23 2a3bB1 PHE 169 HD2 -0.08 0.07 -0.25 -0.04 7.28 6.98 2a3bB1 PHE 169 HE2 -0.12 -0.06 -0.16 -0.04 7.38 7.00 2a3bB1 PHE 169 HZ -0.11 -0.10 -0.09 -0.04 7.32 6.98 2a3bB1 ASP 170 H 0.25 0.78 0.42 -0.55 8.40 9.30 2a3bB1 ASP 170 HA 0.45 0.21 0.74 -0.75 4.63 5.27 2a3bB1 ASP 170 HB2 0.18 -0.10 0.04 -0.04 2.71 2.78 2a3bB1 ASP 170 HB3 0.22 0.05 0.16 -0.04 2.70 3.09 2a3bB1 GLY 171 H 0.15 0.17 0.04 -0.55 8.43 8.25 2a3bB1 GLY 171 HA2 0.08 0.12 0.34 -0.51 4.01 4.05 2a3bB1 GLY 171 HA3 0.10 0.07 0.52 -0.51 4.01 4.18 2a3bB1 LEU 172 H 0.01 0.77 0.30 -0.55 8.37 8.90 2a3bB1 LEU 172 HA -0.06 0.13 1.02 -0.75 4.35 4.69 2a3bB1 LEU 172 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 2a3bB1 LEU 172 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.63 2a3bB1 LEU 172 HG -0.02 -0.04 -0.38 -0.04 1.64 1.16 2a3bB1 LEU 172 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 2a3bB1 LEU 172 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.74 2a3bB1 ASP 173 H 0.02 0.81 0.27 -0.55 8.40 8.95 2a3bB1 ASP 173 HA -0.02 0.25 0.81 -0.75 4.63 4.91 2a3bB1 ASP 173 HB2 -0.03 0.04 -0.28 -0.04 2.71 2.39 2a3bB1 ASP 173 HB3 0.05 -0.07 -0.15 -0.04 2.70 2.49 2a3bB1 ILE 174 H 0.08 0.80 0.34 -0.55 8.25 8.93 2a3bB1 ILE 174 HA 0.28 0.15 1.03 -0.75 4.18 4.89 2a3bB1 ILE 174 HB 0.23 0.05 0.21 -0.04 1.89 2.34 2a3bB1 ILE 174 HG12 0.40 0.00 -0.12 -0.04 1.49 1.72 2a3bB1 ILE 174 HG13 0.18 0.00 -0.14 -0.04 1.21 1.21 2a3bB1 ILE 174 HG23 0.18 0.00 -0.14 -0.04 0.93 0.93 2a3bB1 ILE 174 HD13 0.16 0.01 -0.09 -0.04 0.88 0.92 2a3bB1 ASP 175 H 0.30 0.88 0.26 -0.55 8.40 9.30 2a3bB1 ASP 175 HA 0.19 0.15 0.95 -0.75 4.63 5.16 2a3bB1 ASP 175 HB2 0.22 -0.07 0.05 -0.04 2.71 2.87 2a3bB1 ASP 175 HB3 0.19 -0.04 -0.03 -0.04 2.70 2.79 2a3bB1 TRP 176 H 0.05 0.36 0.03 -0.55 7.97 7.86 2a3bB1 TRP 176 HA -0.39 0.10 0.81 -0.75 4.62 4.39 2a3bB1 TRP 176 HB2 -1.84 0.02 -0.09 -0.04 3.23 1.28 2a3bB1 TRP 176 HB3 -0.90 0.07 0.12 -0.04 3.23 2.47 2a3bB1 TRP 176 HD1 -0.18 0.01 -0.60 -0.04 7.22 6.42 2a3bB1 TRP 176 HE1 -0.04 0.09 -0.40 -0.04 10.20 9.81 2a3bB1 TRP 176 HE3 -1.83 0.04 -0.08 -0.04 7.59 5.67 2a3bB1 TRP 176 HZ2 -0.04 -0.08 -0.11 -0.04 7.44 7.17 2a3bB1 TRP 176 HZ3 -0.27 0.05 -0.16 -0.04 7.13 6.71 2a3bB1 TRP 176 HH2 -0.07 0.04 -0.14 -0.04 7.19 6.98 2a3bB1 GLU 177 H 0.12 0.21 -0.01 -0.55 8.60 8.37 2a3bB1 GLU 177 HA -0.88 0.20 0.89 -0.75 4.29 3.74 2a3bB1 GLU 177 HB2 -0.17 -0.02 0.06 -0.04 2.09 1.91 2a3bB1 GLU 177 HB3 -1.15 0.04 -0.00 -0.04 1.99 0.84 2a3bB1 GLU 177 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 2a3bB1 GLU 177 HG3 -0.36 0.12 -0.23 -0.04 2.34 1.83 2a3bB1 TYR 178 H 0.22 0.29 0.05 -0.55 8.29 8.29 2a3bB1 TYR 178 HA -0.10 0.36 -0.01 -0.75 4.56 4.06 2a3bB1 TYR 178 HB2 -0.06 0.05 -0.15 -0.04 3.06 2.86 2a3bB1 TYR 178 HB3 -0.12 0.14 0.05 -0.04 2.98 3.01 2a3bB1 TYR 178 HD2 0.00 0.11 -0.07 -0.04 7.15 7.15 2a3bB1 TYR 178 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 2a3bB1 PRO 179 HA -0.51 -0.05 0.37 -0.51 4.44 3.74 2a3bB1 PRO 179 HB2 -0.36 0.08 -0.05 -0.04 2.28 1.91 2a3bB1 PRO 179 HB3 -0.67 -0.04 -0.23 -0.04 2.02 1.04 2a3bB1 PRO 179 HG2 -0.51 0.08 -0.00 -0.04 2.03 1.56 2a3bB1 PRO 179 HG3 -2.65 0.02 -0.05 -0.04 2.03 -0.69 2a3bB1 PRO 179 HD2 -0.26 0.14 0.14 -0.04 3.68 3.67 2a3bB1 PRO 179 HD3 -0.87 0.25 0.10 -0.04 3.65 3.09 2a3bB1 GLU 180 H 0.03 0.02 0.21 -0.55 8.60 8.31 2a3bB1 GLU 180 HA 0.00 0.25 0.75 -0.75 4.29 4.54 2a3bB1 GLU 180 HB2 0.09 -0.07 0.13 -0.04 2.09 2.20 2a3bB1 GLU 180 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 2a3bB1 GLU 180 HG2 0.06 -0.01 0.02 -0.04 2.34 2.38 2a3bB1 GLU 180 HG3 0.10 0.14 -0.10 -0.04 2.34 2.44 2a3bB1 ASN 181 H -0.03 0.05 0.06 -0.55 8.53 8.06 2a3bB1 ASN 181 HA -0.01 0.29 0.62 -0.75 4.76 4.91 2a3bB1 ASN 181 HB2 0.02 -0.08 0.18 -0.04 2.88 2.96 2a3bB1 ASN 181 HB3 0.02 0.22 -0.08 -0.04 2.79 2.90 2a3bB1 ASN 181 HD21 0.06 0.04 -0.03 -0.04 7.03 7.05 2a3bB1 ASN 181 HD22 0.04 0.13 -0.08 -0.04 7.74 7.79 2a3bB1 ASP 182 H 0.02 0.23 0.16 -0.55 8.40 8.26 2a3bB1 ASP 182 HA 0.02 0.23 0.40 -0.75 4.63 4.53 2a3bB1 ASP 182 HB2 0.06 0.08 0.16 -0.04 2.71 2.96 2a3bB1 ASP 182 HB3 0.05 -0.04 0.11 -0.04 2.70 2.78 2a3bB1 GLN 183 H 0.02 0.09 -0.12 -0.55 8.47 7.92 2a3bB1 GLN 183 HA 0.03 0.13 0.40 -0.75 4.36 4.17 2a3bB1 GLN 183 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 2a3bB1 GLN 183 HB3 0.05 -0.07 0.05 -0.04 2.02 2.01 2a3bB1 GLN 183 HG2 0.05 0.04 -0.02 -0.04 2.40 2.43 2a3bB1 GLN 183 HG3 0.06 0.03 -0.20 -0.04 2.39 2.24 2a3bB1 GLN 183 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 2a3bB1 GLN 183 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 2a3bB1 GLN 184 H 0.02 0.03 -0.23 -0.55 8.47 7.74 2a3bB1 GLN 184 HA 0.16 0.13 0.40 -0.75 4.36 4.29 2a3bB1 GLN 184 HB2 -0.03 -0.12 0.16 -0.04 2.15 2.13 2a3bB1 GLN 184 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 2a3bB1 GLN 184 HG2 0.34 0.09 0.03 -0.04 2.40 2.82 2a3bB1 GLN 184 HG3 0.13 -0.01 0.02 -0.04 2.39 2.49 2a3bB1 GLN 184 HE21 0.14 0.08 0.03 -0.04 6.97 7.17 2a3bB1 GLN 184 HE22 0.12 0.04 -0.00 -0.04 7.69 7.80 2a3bB1 ALA 185 H -0.15 0.50 -0.21 -0.55 8.40 8.00 2a3bB1 ALA 185 HA -0.27 -0.01 0.35 -0.75 4.34 3.67 2a3bB1 ALA 185 HB3 -0.46 0.02 0.05 -0.04 1.41 0.98 2a3bB1 ASN 186 H -0.16 0.58 -0.11 -0.55 8.53 8.30 2a3bB1 ASN 186 HA -0.04 0.02 0.50 -0.75 4.76 4.48 2a3bB1 ASN 186 HB2 0.03 0.10 0.22 -0.04 2.88 3.18 2a3bB1 ASN 186 HB3 0.06 -0.03 0.01 -0.04 2.79 2.78 2a3bB1 ASN 186 HD21 0.20 -0.04 -0.03 -0.04 7.03 7.12 2a3bB1 ASN 186 HD22 0.09 -0.06 -0.09 -0.04 7.74 7.63 2a3bB1 ASP 187 H 0.04 0.60 -0.08 -0.55 8.40 8.42 2a3bB1 ASP 187 HA 0.09 0.02 0.41 -0.75 4.63 4.39 2a3bB1 ASP 187 HB2 0.22 -0.01 0.09 -0.04 2.71 2.97 2a3bB1 ASP 187 HB3 0.18 0.09 -0.08 -0.04 2.70 2.84 2a3bB1 PHE 188 H 0.14 0.51 -0.32 -0.55 8.34 8.11 2a3bB1 PHE 188 HA 0.19 -0.01 0.38 -0.75 4.62 4.43 2a3bB1 PHE 188 HB2 -0.47 0.06 0.10 -0.04 3.15 2.79 2a3bB1 PHE 188 HB3 -0.23 0.13 0.12 -0.04 3.06 3.04 2a3bB1 PHE 188 HD2 -0.19 -0.03 0.06 -0.04 7.28 7.08 2a3bB1 PHE 188 HE2 -0.10 0.02 -0.01 -0.04 7.38 7.25 2a3bB1 PHE 188 HZ -0.08 0.04 0.01 -0.04 7.32 7.25 2a3bB1 VAL 189 H 0.02 0.42 -0.15 -0.55 8.24 7.99 2a3bB1 VAL 189 HA -0.13 0.05 0.41 -0.75 4.13 3.70 2a3bB1 VAL 189 HB 0.03 0.13 0.19 -0.04 2.12 2.42 2a3bB1 VAL 189 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2a3bB1 VAL 189 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 2a3bB1 LEU 190 H 0.06 0.55 -0.10 -0.55 8.37 8.33 2a3bB1 LEU 190 HA 0.03 0.00 0.38 -0.75 4.35 4.01 2a3bB1 LEU 190 HB2 0.07 0.15 0.13 -0.04 1.64 1.94 2a3bB1 LEU 190 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 2a3bB1 LEU 190 HG 0.05 0.18 0.05 -0.04 1.64 1.88 2a3bB1 LEU 190 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2a3bB1 LEU 190 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 2a3bB1 LEU 191 H 0.10 0.60 -0.24 -0.55 8.37 8.29 2a3bB1 LEU 191 HA 0.00 -0.02 0.45 -0.75 4.35 4.03 2a3bB1 LEU 191 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 2a3bB1 LEU 191 HB3 0.20 0.13 0.20 -0.04 1.64 2.13 2a3bB1 LEU 191 HG -0.20 0.00 -0.27 -0.04 1.64 1.13 2a3bB1 LEU 191 HD13 -0.62 -0.02 0.03 -0.04 0.93 0.28 2a3bB1 LEU 191 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 2a3bB1 LEU 192 H 0.02 0.63 -0.09 -0.55 8.37 8.38 2a3bB1 LEU 192 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 2a3bB1 LEU 192 HB2 -0.13 0.14 0.20 -0.04 1.64 1.81 2a3bB1 LEU 192 HB3 -0.13 0.03 0.00 -0.04 1.64 1.50 2a3bB1 LEU 192 HG -0.25 0.14 0.06 -0.04 1.64 1.54 2a3bB1 LEU 192 HD13 -0.63 -0.01 -0.06 -0.04 0.93 0.18 2a3bB1 LEU 192 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 2a3bB1 LYS 193 H -0.00 0.59 -0.13 -0.55 8.42 8.33 2a3bB1 LYS 193 HA 0.02 0.06 0.41 -0.75 4.32 4.05 2a3bB1 LYS 193 HB2 0.01 0.13 0.15 -0.04 1.87 2.12 2a3bB1 LYS 193 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 2a3bB1 LYS 193 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2a3bB1 LYS 193 HG3 0.02 0.05 0.03 -0.04 1.46 1.51 2a3bB1 LYS 193 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 2a3bB1 LYS 193 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2a3bB1 LYS 193 HE2 0.02 0.06 -0.04 -0.04 2.99 3.00 2a3bB1 LYS 193 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 2a3bB1 GLU 194 H 0.03 0.53 -0.21 -0.55 8.60 8.41 2a3bB1 GLU 194 HA 0.05 -0.03 0.39 -0.75 4.29 3.95 2a3bB1 GLU 194 HB2 0.04 0.21 0.17 -0.04 2.09 2.48 2a3bB1 GLU 194 HB3 0.06 0.09 0.07 -0.04 1.99 2.17 2a3bB1 GLU 194 HG2 0.06 -0.08 -0.27 -0.04 2.34 2.01 2a3bB1 GLU 194 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 2a3bB1 VAL 195 H 0.06 0.58 -0.08 -0.55 8.24 8.25 2a3bB1 VAL 195 HA 0.12 -0.04 0.51 -0.75 4.13 3.97 2a3bB1 VAL 195 HB 0.08 0.13 0.14 -0.04 2.12 2.42 2a3bB1 VAL 195 HG13 0.12 -0.02 -0.09 -0.04 0.97 0.94 2a3bB1 VAL 195 HG23 0.23 0.03 -0.01 -0.04 0.95 1.15 2a3bB1 ARG 196 H 0.05 0.70 -0.08 -0.55 8.46 8.58 2a3bB1 ARG 196 HA 0.06 0.03 0.43 -0.75 4.34 4.11 2a3bB1 ARG 196 HB2 0.03 0.10 0.18 -0.04 1.90 2.17 2a3bB1 ARG 196 HB3 0.04 0.07 0.22 -0.04 1.80 2.09 2a3bB1 ARG 196 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 2a3bB1 ARG 196 HG3 0.07 -0.09 -0.11 -0.04 1.67 1.50 2a3bB1 ARG 196 HD2 0.05 0.07 0.09 -0.04 3.22 3.39 2a3bB1 ARG 196 HD3 0.10 0.05 0.02 -0.04 3.22 3.35 2a3bB1 THR 197 H 0.06 0.61 -0.11 -0.55 8.28 8.29 2a3bB1 THR 197 HA 0.07 0.02 0.40 -0.75 4.39 4.12 2a3bB1 THR 197 HB 0.06 0.09 0.15 -0.04 4.32 4.58 2a3bB1 THR 197 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 2a3bB1 ALA 198 H 0.08 0.52 -0.14 -0.55 8.40 8.31 2a3bB1 ALA 198 HA 0.09 -0.04 0.43 -0.75 4.34 4.07 2a3bB1 ALA 198 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 2a3bB1 LEU 199 H 0.10 0.64 -0.16 -0.55 8.37 8.41 2a3bB1 LEU 199 HA 0.17 -0.03 0.42 -0.75 4.35 4.16 2a3bB1 LEU 199 HB2 0.12 0.17 0.17 -0.04 1.64 2.05 2a3bB1 LEU 199 HB3 0.22 -0.02 -0.02 -0.04 1.64 1.77 2a3bB1 LEU 199 HG 0.07 0.04 0.03 -0.04 1.64 1.73 2a3bB1 LEU 199 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 2a3bB1 LEU 199 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 2a3bB1 ASP 200 H 0.13 0.54 -0.14 -0.55 8.40 8.39 2a3bB1 ASP 200 HA 0.14 0.08 0.48 -0.75 4.63 4.57 2a3bB1 ASP 200 HB2 0.09 0.08 0.18 -0.04 2.71 3.02 2a3bB1 ASP 200 HB3 0.08 -0.07 0.04 -0.04 2.70 2.71 2a3bB1 SER 201 H 0.11 0.61 -0.05 -0.55 8.46 8.58 2a3bB1 SER 201 HA 0.06 -0.01 0.40 -0.75 4.49 4.19 2a3bB1 SER 201 HB2 0.11 0.07 0.16 -0.04 3.95 4.25 2a3bB1 SER 201 HB3 0.07 -0.07 0.02 -0.04 3.93 3.90 2a3bB1 TYR 202 H 0.23 0.63 -0.10 -0.55 8.29 8.50 2a3bB1 TYR 202 HA 0.06 -0.03 0.39 -0.75 4.56 4.22 2a3bB1 TYR 202 HB2 0.05 -0.04 0.09 -0.04 3.06 3.11 2a3bB1 TYR 202 HB3 0.08 0.16 0.14 -0.04 2.98 3.33 2a3bB1 TYR 202 HD2 0.08 0.03 -0.09 -0.04 7.15 7.13 2a3bB1 TYR 202 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2a3bB1 SER 203 H 0.25 0.55 -0.28 -0.55 8.46 8.43 2a3bB1 SER 203 HA 0.06 -0.01 0.38 -0.75 4.49 4.16 2a3bB1 SER 203 HB2 0.33 0.09 0.12 -0.04 3.95 4.44 2a3bB1 SER 203 HB3 0.10 0.09 0.15 -0.04 3.93 4.24 2a3bB1 ALA 204 H 0.02 0.68 -0.07 -0.55 8.40 8.48 2a3bB1 ALA 204 HA -0.02 -0.05 0.41 -0.75 4.34 3.92 2a3bB1 ALA 204 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 2a3bB1 ALA 205 H -0.08 0.40 -0.32 -0.55 8.40 7.85 2a3bB1 ALA 205 HA -0.06 0.05 0.57 -0.75 4.34 4.15 2a3bB1 ALA 205 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 2a3bB1 ASN 206 H -0.38 0.65 0.11 -0.55 8.53 8.37 2a3bB1 ASN 206 HA -0.12 0.20 1.02 -0.75 4.76 5.10 2a3bB1 ASN 206 HB2 -0.59 0.06 0.06 -0.04 2.88 2.36 2a3bB1 ASN 206 HB3 -0.10 -0.07 0.19 -0.04 2.79 2.77 2a3bB1 ASN 206 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.84 2a3bB1 ASN 206 HD22 -0.38 0.13 0.01 -0.04 7.74 7.46 2a3bB1 ALA 207 H -0.15 0.51 0.12 -0.55 8.40 8.34 2a3bB1 ALA 207 HA -0.06 0.24 0.92 -0.75 4.34 4.67 2a3bB1 ALA 207 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 2a3bB1 GLY 208 H -0.07 0.15 0.01 -0.55 8.43 7.97 2a3bB1 GLY 208 HA2 -0.05 0.04 0.33 -0.51 4.01 3.83 2a3bB1 GLY 208 HA3 -0.05 0.04 0.38 -0.51 4.01 3.86 2a3bB1 GLY 209 H -0.06 0.33 -0.45 -0.55 8.43 7.70 2a3bB1 GLY 209 HA2 -0.03 -0.04 0.09 -0.51 4.01 3.52 2a3bB1 GLY 209 HA3 -0.04 0.08 0.47 -0.51 4.01 4.02 2a3bB1 GLN 210 H -0.14 0.50 -0.41 -0.55 8.47 7.88 2a3bB1 GLN 210 HA -0.15 -0.01 0.32 -0.75 4.36 3.76 2a3bB1 GLN 210 HB2 -0.21 0.11 0.13 -0.04 2.15 2.14 2a3bB1 GLN 210 HB3 -0.53 -0.12 0.08 -0.04 2.02 1.42 2a3bB1 GLN 210 HG2 -0.47 -0.06 -0.11 -0.04 2.40 1.72 2a3bB1 GLN 210 HG3 -0.67 0.02 -0.47 -0.04 2.39 1.23 2a3bB1 GLN 210 HE21 -0.03 0.34 -0.19 -0.04 6.97 7.05 2a3bB1 GLN 210 HE22 -0.04 -0.14 -0.20 -0.04 7.69 7.28 2a3bB1 HIS 211 H -0.05 0.11 0.13 -0.55 8.41 8.06 2a3bB1 HIS 211 HA -0.12 0.11 0.73 -0.75 4.63 4.60 2a3bB1 HIS 211 HB2 -0.04 0.01 0.10 -0.04 3.26 3.29 2a3bB1 HIS 211 HB3 -0.04 -0.03 0.18 -0.04 3.20 3.27 2a3bB1 HIS 211 HD2 0.06 -0.05 -0.12 -0.04 6.97 6.81 2a3bB1 HIS 211 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 2a3bB1 PHE 212 H -0.21 0.16 0.11 -0.55 8.34 7.84 2a3bB1 PHE 212 HA -0.03 0.22 0.63 -0.75 4.62 4.69 2a3bB1 PHE 212 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.06 2a3bB1 PHE 212 HB3 0.02 -0.05 -0.06 -0.04 3.06 2.94 2a3bB1 PHE 212 HD2 0.13 0.09 -0.00 -0.04 7.28 7.46 2a3bB1 PHE 212 HE2 0.20 -0.05 -0.06 -0.04 7.38 7.43 2a3bB1 PHE 212 HZ 0.10 0.02 -0.05 -0.04 7.32 7.36 2a3bB1 LEU 213 H 0.15 0.52 0.40 -0.55 8.37 8.90 2a3bB1 LEU 213 HA -0.07 0.20 0.68 -0.75 4.35 4.40 2a3bB1 LEU 213 HB2 0.09 -0.13 -0.07 -0.04 1.64 1.50 2a3bB1 LEU 213 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.48 2a3bB1 LEU 213 HG 0.15 0.14 0.01 -0.04 1.64 1.89 2a3bB1 LEU 213 HD13 0.38 -0.02 -0.14 -0.04 0.93 1.11 2a3bB1 LEU 213 HD23 0.25 0.02 -0.12 -0.04 0.89 1.00 2a3bB1 LEU 214 H -0.06 0.25 0.19 -0.55 8.37 8.20 2a3bB1 LEU 214 HA -0.05 0.24 0.90 -0.75 4.35 4.69 2a3bB1 LEU 214 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.58 2a3bB1 LEU 214 HB3 -0.04 0.14 0.25 -0.04 1.64 1.95 2a3bB1 LEU 214 HG -0.11 -0.04 -0.15 -0.04 1.64 1.29 2a3bB1 LEU 214 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2a3bB1 LEU 214 HD23 -0.02 0.04 0.02 -0.04 0.89 0.89 2a3bB1 THR 215 H -0.15 0.55 0.40 -0.55 8.28 8.54 2a3bB1 THR 215 HA -0.38 0.26 1.01 -0.75 4.39 4.52 2a3bB1 THR 215 HB -0.54 0.06 0.05 -0.04 4.32 3.85 2a3bB1 THR 215 HG23 -1.21 -0.03 -0.26 -0.04 1.22 -0.32 2a3bB1 VAL 216 H -0.25 0.42 0.32 -0.55 8.24 8.18 2a3bB1 VAL 216 HA 0.03 0.12 0.86 -0.75 4.13 4.38 2a3bB1 VAL 216 HB 0.08 0.11 0.18 -0.04 2.12 2.45 2a3bB1 VAL 216 HG13 -0.25 -0.02 -0.15 -0.04 0.97 0.52 2a3bB1 VAL 216 HG23 -0.46 -0.01 -0.17 -0.04 0.95 0.27 2a3bB1 ALA 217 H 0.18 0.29 0.19 -0.55 8.40 8.52 2a3bB1 ALA 217 HA 0.23 0.18 0.67 -0.75 4.34 4.67 2a3bB1 ALA 217 HB3 0.28 -0.04 -0.01 -0.04 1.41 1.60 2a3bB1 SER 218 H 0.20 0.73 0.26 -0.55 8.46 9.12 2a3bB1 SER 218 HA 0.35 0.24 0.92 -0.75 4.49 5.24 2a3bB1 SER 218 HB2 0.11 -0.09 -0.19 -0.04 3.95 3.74 2a3bB1 SER 218 HB3 0.47 0.09 -0.08 -0.04 3.93 4.36 2a3bB1 PRO 219 HA 0.18 0.05 0.51 -0.51 4.44 4.68 2a3bB1 PRO 219 HB2 -0.17 -0.07 -0.01 -0.04 2.28 1.99 2a3bB1 PRO 219 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 2a3bB1 PRO 219 HG2 0.10 0.05 -0.07 -0.04 2.03 2.07 2a3bB1 PRO 219 HG3 0.04 0.09 -0.12 -0.04 2.03 2.00 2a3bB1 PRO 219 HD2 0.38 0.14 0.16 -0.04 3.68 4.32 2a3bB1 PRO 219 HD3 0.34 0.19 0.14 -0.04 3.65 4.27 2a3bB1 ALA 220 H 0.03 0.15 0.18 -0.55 8.40 8.21 2a3bB1 ALA 220 HA 0.14 0.20 0.70 -0.75 4.34 4.62 2a3bB1 ALA 220 HB3 0.16 0.02 -0.06 -0.04 1.41 1.49 2a3bB1 GLY 221 H -0.13 -0.03 0.00 -0.55 8.43 7.72 2a3bB1 GLY 221 HA2 -0.04 0.21 0.53 -0.51 4.01 4.20 2a3bB1 GLY 221 HA3 -0.17 -0.01 0.31 -0.51 4.01 3.63 2a3bB1 PRO 222 HA -0.06 0.11 0.35 -0.51 4.44 4.33 2a3bB1 PRO 222 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.31 2a3bB1 PRO 222 HB3 -0.03 0.07 0.04 -0.04 2.02 2.07 2a3bB1 PRO 222 HG2 0.02 0.06 0.09 -0.04 2.03 2.15 2a3bB1 PRO 222 HG3 0.01 0.08 0.04 -0.04 2.03 2.11 2a3bB1 PRO 222 HD2 0.23 0.08 0.24 -0.04 3.68 4.18 2a3bB1 PRO 222 HD3 0.15 0.33 0.35 -0.04 3.65 4.43 2a3bB1 ASP 223 H 0.00 0.13 -0.16 -0.55 8.40 7.82 2a3bB1 ASP 223 HA -0.04 0.10 0.34 -0.75 4.63 4.27 2a3bB1 ASP 223 HB2 -0.03 0.00 0.02 -0.04 2.71 2.65 2a3bB1 ASP 223 HB3 -0.04 0.05 -0.03 -0.04 2.70 2.64 2a3bB1 LYS 224 H -0.14 0.09 -0.35 -0.55 8.42 7.46 2a3bB1 LYS 224 HA -0.16 0.12 0.44 -0.75 4.32 3.97 2a3bB1 LYS 224 HB2 -0.33 0.02 0.09 -0.04 1.87 1.61 2a3bB1 LYS 224 HB3 -0.35 0.02 -0.07 -0.04 1.79 1.35 2a3bB1 LYS 224 HG2 -1.68 -0.04 -0.01 -0.04 1.46 -0.31 2a3bB1 LYS 224 HG3 -0.53 0.07 -0.03 -0.04 1.46 0.93 2a3bB1 LYS 224 HD2 -0.21 -0.05 -0.15 -0.04 1.69 1.23 2a3bB1 LYS 224 HD3 -0.34 -0.06 -0.02 -0.04 1.68 1.23 2a3bB1 LYS 224 HE2 -0.42 -0.01 -0.06 -0.04 2.99 2.47 2a3bB1 LYS 224 HE3 -0.13 0.04 -0.08 -0.04 2.99 2.78 2a3bB1 ILE 225 H -0.12 0.51 -0.11 -0.55 8.25 7.98 2a3bB1 ILE 225 HA -0.11 0.00 0.34 -0.75 4.18 3.66 2a3bB1 ILE 225 HB -0.17 0.05 0.03 -0.04 1.89 1.76 2a3bB1 ILE 225 HG12 -0.19 0.04 -0.09 -0.04 1.49 1.21 2a3bB1 ILE 225 HG13 -0.09 0.00 -0.29 -0.04 1.21 0.79 2a3bB1 ILE 225 HG23 -0.51 -0.00 -0.20 -0.04 0.93 0.17 2a3bB1 ILE 225 HD13 -0.12 -0.00 -0.21 -0.04 0.88 0.50 2a3bB1 LYS 226 H -0.09 0.50 -0.25 -0.55 8.42 8.02 2a3bB1 LYS 226 HA -0.07 0.03 0.31 -0.75 4.32 3.83 2a3bB1 LYS 226 HB2 -0.05 0.11 0.01 -0.04 1.87 1.90 2a3bB1 LYS 226 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 2a3bB1 LYS 226 HG2 -0.07 0.49 0.08 -0.04 1.46 1.91 2a3bB1 LYS 226 HG3 -0.04 -0.12 -0.07 -0.04 1.46 1.18 2a3bB1 LYS 226 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.55 2a3bB1 LYS 226 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 2a3bB1 LYS 226 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2a3bB1 LYS 226 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 2a3bB1 VAL 227 H -0.06 0.30 -0.48 -0.55 8.24 7.45 2a3bB1 VAL 227 HA -0.00 -0.01 0.42 -0.75 4.13 3.78 2a3bB1 VAL 227 HB -0.07 0.19 0.05 -0.04 2.12 2.24 2a3bB1 VAL 227 HG13 -0.08 -0.08 -0.42 -0.04 0.97 0.35 2a3bB1 VAL 227 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 2a3bB1 LEU 228 H -0.02 0.32 -0.16 -0.55 8.37 7.96 2a3bB1 LEU 228 HA -0.03 -0.06 0.32 -0.75 4.35 3.82 2a3bB1 LEU 228 HB2 0.06 0.15 0.05 -0.04 1.64 1.86 2a3bB1 LEU 228 HB3 0.14 -0.08 -0.05 -0.04 1.64 1.61 2a3bB1 LEU 228 HG 0.02 0.17 0.07 -0.04 1.64 1.86 2a3bB1 LEU 228 HD13 0.28 -0.01 -0.01 -0.04 0.93 1.15 2a3bB1 LEU 228 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.85 2a3bB1 HIS 229 H 0.06 0.15 0.05 -0.55 8.41 8.12 2a3bB1 HIS 229 HA 0.01 0.20 0.76 -0.75 4.63 4.84 2a3bB1 HIS 229 HB2 -0.00 0.01 0.19 -0.04 3.26 3.41 2a3bB1 HIS 229 HB3 0.01 -0.08 0.12 -0.04 3.20 3.20 2a3bB1 HIS 229 HD2 -0.01 0.28 -0.47 -0.04 6.97 6.72 2a3bB1 HIS 229 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 2a3bB1 LEU 230 H 0.10 0.39 -0.15 -0.55 8.37 8.15 2a3bB1 LEU 230 HA 0.40 0.02 0.26 -0.75 4.35 4.28 2a3bB1 LEU 230 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 2a3bB1 LEU 230 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.53 2a3bB1 LEU 230 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 2a3bB1 LEU 230 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.63 2a3bB1 LEU 230 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2a3bB1 LYS 231 H 0.06 0.14 -0.05 -0.55 8.42 8.02 2a3bB1 LYS 231 HA 0.11 0.16 0.37 -0.75 4.32 4.21 2a3bB1 LYS 231 HB2 0.03 -0.10 0.07 -0.04 1.87 1.83 2a3bB1 LYS 231 HB3 0.04 0.03 -0.01 -0.04 1.79 1.80 2a3bB1 LYS 231 HG2 0.03 0.10 0.08 -0.04 1.46 1.62 2a3bB1 LYS 231 HG3 0.01 0.06 0.13 -0.04 1.46 1.61 2a3bB1 LYS 231 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 2a3bB1 LYS 231 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2a3bB1 LYS 231 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.95 2a3bB1 LYS 231 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2a3bB1 ASP 232 H 0.08 0.05 -0.20 -0.55 8.40 7.79 2a3bB1 ASP 232 HA 0.05 0.08 0.41 -0.75 4.63 4.41 2a3bB1 ASP 232 HB2 0.11 0.04 0.10 -0.04 2.71 2.92 2a3bB1 ASP 232 HB3 0.06 0.00 0.01 -0.04 2.70 2.73 2a3bB1 MET 233 H 0.11 0.50 -0.20 -0.55 8.47 8.34 2a3bB1 MET 233 HA -0.15 0.01 0.42 -0.75 4.52 4.05 2a3bB1 MET 233 HB2 0.26 0.11 0.09 -0.04 2.15 2.56 2a3bB1 MET 233 HB3 -0.47 -0.03 -0.08 -0.04 2.03 1.40 2a3bB1 MET 233 HG2 -0.47 -0.03 -0.06 -0.04 2.63 2.03 2a3bB1 MET 233 HG3 -0.08 0.05 0.02 -0.04 2.56 2.51 2a3bB1 MET 233 HE3 -0.74 0.01 -0.07 -0.04 2.10 1.25 2a3bB1 ASP 234 H 0.31 0.63 -0.08 -0.55 8.40 8.71 2a3bB1 ASP 234 HA 0.27 -0.03 0.24 -0.75 4.63 4.36 2a3bB1 ASP 234 HB2 0.53 0.02 0.06 -0.04 2.71 3.28 2a3bB1 ASP 234 HB3 0.22 0.07 0.07 -0.04 2.70 3.02 2a3bB1 GLN 235 H 0.08 0.34 -0.42 -0.55 8.47 7.92 2a3bB1 GLN 235 HA 0.06 0.05 0.38 -0.75 4.36 4.09 2a3bB1 GLN 235 HB2 0.05 0.04 0.11 -0.04 2.15 2.31 2a3bB1 GLN 235 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 2a3bB1 GLN 235 HG2 0.03 -0.08 0.02 -0.04 2.40 2.33 2a3bB1 GLN 235 HG3 0.03 -0.01 0.02 -0.04 2.39 2.38 2a3bB1 GLN 235 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 2a3bB1 GLN 235 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2a3bB1 GLN 236 H -0.03 0.50 -0.35 -0.55 8.47 8.04 2a3bB1 GLN 236 HA 0.01 0.14 0.77 -0.75 4.36 4.53 2a3bB1 GLN 236 HB2 -0.12 0.05 0.00 -0.04 2.15 2.04 2a3bB1 GLN 236 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.88 2a3bB1 GLN 236 HG2 -0.03 0.17 0.01 -0.04 2.40 2.50 2a3bB1 GLN 236 HG3 -0.05 -0.11 -0.09 -0.04 2.39 2.10 2a3bB1 GLN 236 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 2a3bB1 GLN 236 HE22 0.01 0.03 -0.08 -0.04 7.69 7.62 2a3bB1 LEU 237 H -0.04 0.39 -0.20 -0.55 8.37 7.97 2a3bB1 LEU 237 HA -0.12 0.24 1.07 -0.75 4.35 4.80 2a3bB1 LEU 237 HB2 -0.25 0.02 -0.05 -0.04 1.64 1.33 2a3bB1 LEU 237 HB3 -0.39 -0.07 0.01 -0.04 1.64 1.16 2a3bB1 LEU 237 HG -0.36 0.09 -0.25 -0.04 1.64 1.08 2a3bB1 LEU 237 HD13 -1.31 -0.05 -0.28 -0.04 0.93 -0.75 2a3bB1 LEU 237 HD23 -0.39 -0.02 -0.25 -0.04 0.89 0.19 2a3bB1 ASP 238 H -0.10 0.55 0.41 -0.55 8.40 8.71 2a3bB1 ASP 238 HA 0.16 0.16 0.70 -0.75 4.63 4.89 2a3bB1 ASP 238 HB2 -0.06 -0.08 0.11 -0.04 2.71 2.63 2a3bB1 ASP 238 HB3 0.32 0.02 -0.00 -0.04 2.70 2.99 2a3bB1 PHE 239 H -0.20 0.16 0.22 -0.55 8.34 7.97 2a3bB1 PHE 239 HA 0.25 0.18 0.33 -0.75 4.62 4.61 2a3bB1 PHE 239 HB2 0.08 0.02 0.05 -0.04 3.15 3.26 2a3bB1 PHE 239 HB3 0.06 0.31 0.18 -0.04 3.06 3.56 2a3bB1 PHE 239 HD2 -0.00 0.05 -0.46 -0.04 7.28 6.83 2a3bB1 PHE 239 HE2 -0.13 -0.02 -0.24 -0.04 7.38 6.94 2a3bB1 PHE 239 HZ -0.77 -0.04 -0.23 -0.04 7.32 6.23 2a3bB1 TRP 240 H 0.58 0.90 0.36 -0.55 7.97 9.26 2a3bB1 TRP 240 HA 0.00 0.12 0.96 -0.75 4.62 4.95 2a3bB1 TRP 240 HB2 -0.09 -0.02 0.09 -0.04 3.23 3.17 2a3bB1 TRP 240 HB3 -0.08 -0.05 -0.11 -0.04 3.23 2.95 2a3bB1 TRP 240 HD1 0.04 0.12 -0.14 -0.04 7.22 7.20 2a3bB1 TRP 240 HE1 0.02 0.08 -0.12 -0.04 10.20 10.14 2a3bB1 TRP 240 HE3 0.06 -0.04 -0.16 -0.04 7.59 7.41 2a3bB1 TRP 240 HZ2 0.02 0.08 -0.05 -0.04 7.44 7.45 2a3bB1 TRP 240 HZ3 0.15 -0.04 -0.09 -0.04 7.13 7.11 2a3bB1 TRP 240 HH2 0.02 -0.07 -0.06 -0.04 7.19 7.05 2a3bB1 ASN 241 H 0.19 0.77 0.26 -0.55 8.53 9.20 2a3bB1 ASN 241 HA 0.16 0.19 0.84 -0.75 4.76 5.19 2a3bB1 ASN 241 HB2 0.21 -0.08 0.07 -0.04 2.88 3.04 2a3bB1 ASN 241 HB3 0.20 -0.03 -0.13 -0.04 2.79 2.78 2a3bB1 ASN 241 HD21 0.10 0.04 -0.28 -0.04 7.03 6.85 2a3bB1 ASN 241 HD22 0.09 -0.07 -0.28 -0.04 7.74 7.43 2a3bB1 LEU 242 H 0.03 0.61 0.18 -0.55 8.37 8.64 2a3bB1 LEU 242 HA 0.03 0.11 0.52 -0.75 4.35 4.25 2a3bB1 LEU 242 HB2 -0.16 0.05 -0.02 -0.04 1.64 1.47 2a3bB1 LEU 242 HB3 -0.05 0.01 0.19 -0.04 1.64 1.75 2a3bB1 LEU 242 HG -0.01 -0.10 -0.38 -0.04 1.64 1.11 2a3bB1 LEU 242 HD13 0.01 0.02 -0.29 -0.04 0.93 0.62 2a3bB1 LEU 242 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2a3bB1 MET 243 H 0.02 0.74 0.24 -0.55 8.47 8.92 2a3bB1 MET 243 HA -0.60 0.04 0.51 -0.75 4.52 3.71 2a3bB1 MET 243 HB2 -0.01 0.03 0.17 -0.04 2.15 2.31 2a3bB1 MET 243 HB3 -0.42 -0.05 0.04 -0.04 2.03 1.57 2a3bB1 MET 243 HG2 0.11 -0.03 -0.14 -0.04 2.63 2.53 2a3bB1 MET 243 HG3 0.12 0.12 -0.04 -0.04 2.56 2.72 2a3bB1 MET 243 HE3 0.26 0.00 -0.32 -0.04 2.10 1.99 2a3bB1 ALA 244 H -0.28 0.46 -0.01 -0.55 8.40 8.03 2a3bB1 ALA 244 HA 0.04 0.04 0.48 -0.75 4.34 4.15 2a3bB1 ALA 244 HB3 -0.00 0.09 0.16 -0.04 1.41 1.61 2a3bB1 TYR 245 H -0.33 0.57 -0.19 -0.55 8.29 7.78 2a3bB1 TYR 245 HA -0.52 0.28 0.67 -0.75 4.56 4.24 2a3bB1 TYR 245 HB2 0.01 -0.16 0.10 -0.04 3.06 2.96 2a3bB1 TYR 245 HB3 -0.10 0.16 -0.04 -0.04 2.98 2.95 2a3bB1 TYR 245 HD2 0.11 0.08 -0.53 -0.04 7.15 6.76 2a3bB1 TYR 245 HE2 0.12 -0.01 -0.22 -0.04 6.85 6.70 2a3bB1 ASP 246 H 0.24 0.09 0.17 -0.55 8.40 8.35 2a3bB1 ASP 246 HA 0.39 0.03 0.36 -0.75 4.63 4.65 2a3bB1 ASP 246 HB2 0.33 0.21 0.03 -0.04 2.71 3.23 2a3bB1 ASP 246 HB3 0.27 -0.02 0.17 -0.04 2.70 3.07 2a3bB1 TYR 247 H 0.13 0.52 -0.05 -0.55 8.29 8.33 2a3bB1 TYR 247 HA 0.03 0.07 0.36 -0.75 4.56 4.26 2a3bB1 TYR 247 HB2 0.23 -0.04 0.01 -0.04 3.06 3.22 2a3bB1 TYR 247 HB3 0.39 -0.05 -0.06 -0.04 2.98 3.22 2a3bB1 TYR 247 HD2 0.02 -0.01 -0.34 -0.04 7.15 6.77 2a3bB1 TYR 247 HE2 -0.01 0.13 -0.19 -0.04 6.85 6.74 2a3bB1 ALA 248 H 0.38 0.05 -0.21 -0.55 8.40 8.07 2a3bB1 ALA 248 HA 0.23 0.15 0.58 -0.75 4.34 4.55 2a3bB1 ALA 248 HB3 0.18 0.04 -0.32 -0.04 1.41 1.27 2a3bB1 GLY 249 H -0.37 0.33 0.10 -0.55 8.43 7.95 2a3bB1 GLY 249 HA2 -0.48 0.15 0.35 -0.51 4.01 3.53 2a3bB1 GLY 249 HA3 -0.66 0.02 0.40 -0.51 4.01 3.26 2a3bB1 SER 250 H -0.27 0.18 0.15 -0.55 8.46 7.98 2a3bB1 SER 250 HA 0.11 0.15 0.36 -0.75 4.49 4.35 2a3bB1 SER 250 HB2 0.09 0.02 0.08 -0.04 3.95 4.09 2a3bB1 SER 250 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 2a3bB1 PHE 251 H -0.82 -0.03 -0.47 -0.55 8.34 6.47 2a3bB1 PHE 251 HA 0.08 0.15 0.52 -0.75 4.62 4.61 2a3bB1 PHE 251 HB2 0.05 0.03 0.06 -0.04 3.15 3.25 2a3bB1 PHE 251 HB3 0.02 -0.03 0.00 -0.04 3.06 3.01 2a3bB1 PHE 251 HD2 0.06 0.01 -0.21 -0.04 7.28 7.10 2a3bB1 PHE 251 HE2 0.10 0.07 -0.26 -0.04 7.38 7.24 2a3bB1 PHE 251 HZ 0.13 0.08 -0.40 -0.04 7.32 7.09 2a3bB1 SER 252 H -0.13 0.45 -0.43 -0.55 8.46 7.81 2a3bB1 SER 252 HA 0.18 0.11 0.76 -0.75 4.49 4.79 2a3bB1 SER 252 HB2 0.06 0.19 0.05 -0.04 3.95 4.21 2a3bB1 SER 252 HB3 0.07 0.02 0.09 -0.04 3.93 4.07 2a3bB1 SER 253 H 0.10 0.11 0.16 -0.55 8.46 8.28 2a3bB1 SER 253 HA 0.07 0.08 0.42 -0.75 4.49 4.31 2a3bB1 SER 253 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 2a3bB1 SER 253 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2a3bB1 LEU 254 H 0.07 0.09 -0.09 -0.55 8.37 7.89 2a3bB1 LEU 254 HA 0.19 0.18 0.77 -0.75 4.35 4.73 2a3bB1 LEU 254 HB2 -0.06 0.08 -0.12 -0.04 1.64 1.51 2a3bB1 LEU 254 HB3 -0.06 -0.03 -0.27 -0.04 1.64 1.24 2a3bB1 LEU 254 HG 0.01 -0.15 -0.45 -0.04 1.64 1.01 2a3bB1 LEU 254 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.76 2a3bB1 LEU 254 HD23 0.00 0.01 -0.24 -0.04 0.89 0.63 2a3bB1 SER 255 H -0.15 0.65 0.18 -0.55 8.46 8.60 2a3bB1 SER 255 HA -2.08 0.07 0.37 -0.75 4.49 2.09 2a3bB1 SER 255 HB2 -1.03 -0.05 0.02 -0.04 3.95 2.85 2a3bB1 SER 255 HB3 -0.52 0.11 0.03 -0.04 3.93 3.51 2a3bB1 GLY 256 H -1.17 0.27 0.18 -0.55 8.43 7.16 2a3bB1 GLY 256 HA2 -0.46 -0.07 0.55 -0.51 4.01 3.53 2a3bB1 GLY 256 HA3 -0.23 0.21 0.36 -0.51 4.01 3.84 2a3bB1 HIS 257 H -0.15 0.76 0.34 -0.55 8.41 8.82 2a3bB1 HIS 257 HA 0.07 0.03 0.69 -0.75 4.63 4.66 2a3bB1 HIS 257 HB2 0.09 0.10 0.18 -0.04 3.26 3.60 2a3bB1 HIS 257 HB3 0.08 -0.13 0.10 -0.04 3.20 3.21 2a3bB1 HIS 257 HD2 -0.01 0.08 -0.16 -0.04 6.97 6.83 2a3bB1 HIS 257 HE1 -0.19 0.01 -0.16 -0.04 7.75 7.37 2a3bB1 GLN 258 H 0.19 0.16 0.23 -0.55 8.47 8.50 2a3bB1 GLN 258 HA 0.28 0.16 0.74 -0.75 4.36 4.79 2a3bB1 GLN 258 HB2 0.19 -0.23 0.29 -0.04 2.15 2.36 2a3bB1 GLN 258 HB3 0.21 0.22 0.20 -0.04 2.02 2.61 2a3bB1 GLN 258 HG2 0.14 0.14 0.17 -0.04 2.40 2.81 2a3bB1 GLN 258 HG3 0.06 0.02 -0.06 -0.04 2.39 2.36 2a3bB1 GLN 258 HE21 -0.47 -0.03 0.03 -0.04 6.97 6.45 2a3bB1 GLN 258 HE22 0.02 0.28 0.35 -0.04 7.69 8.30 2a3bB1 ALA 259 H 0.11 0.01 -0.06 -0.55 8.40 7.90 2a3bB1 ALA 259 HA -0.67 0.20 0.59 -0.75 4.34 3.71 2a3bB1 ALA 259 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 2a3bB1 ASN 260 H 0.24 0.01 -0.06 -0.55 8.53 8.18 2a3bB1 ASN 260 HA 0.00 0.23 0.43 -0.75 4.76 4.67 2a3bB1 ASN 260 HB2 0.02 0.14 0.09 -0.04 2.88 3.09 2a3bB1 ASN 260 HB3 0.04 -0.15 0.06 -0.04 2.79 2.70 2a3bB1 ASN 260 HD21 0.12 0.38 0.07 -0.04 7.03 7.56 2a3bB1 ASN 260 HD22 0.08 0.34 -0.17 -0.04 7.74 7.95 2a3bB1 VAL 261 H -0.12 0.54 0.31 -0.55 8.24 8.41 2a3bB1 VAL 261 HA -0.23 -0.01 0.71 -0.75 4.13 3.85 2a3bB1 VAL 261 HB -0.55 0.01 0.02 -0.04 2.12 1.55 2a3bB1 VAL 261 HG13 -1.60 -0.01 -0.09 -0.04 0.97 -0.77 2a3bB1 VAL 261 HG23 -0.46 0.04 0.08 -0.04 0.95 0.57 2a3bB1 TYR 262 H -0.02 0.22 0.13 -0.55 8.29 8.07 2a3bB1 TYR 262 HA -0.01 0.11 1.02 -0.75 4.56 4.93 2a3bB1 TYR 262 HB2 -0.03 0.11 0.17 -0.04 3.06 3.27 2a3bB1 TYR 262 HB3 -0.01 0.01 0.13 -0.04 2.98 3.07 2a3bB1 TYR 262 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.02 2a3bB1 TYR 262 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 2a3bB1 ASN 263 H 0.14 0.10 0.12 -0.55 8.53 8.35 2a3bB1 ASN 263 HA 0.05 0.17 0.42 -0.75 4.76 4.65 2a3bB1 ASN 263 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 2a3bB1 ASN 263 HB3 0.04 -0.04 0.05 -0.04 2.79 2.79 2a3bB1 ASN 263 HD21 -0.01 0.06 -0.21 -0.04 7.03 6.83 2a3bB1 ASN 263 HD22 0.00 -0.07 -0.22 -0.04 7.74 7.41 2a3bB1 ASP 264 H 0.04 0.25 0.05 -0.55 8.40 8.18 2a3bB1 ASP 264 HA 0.02 0.11 0.60 -0.75 4.63 4.61 2a3bB1 ASP 264 HB2 0.04 0.06 -0.01 -0.04 2.71 2.75 2a3bB1 ASP 264 HB3 0.04 0.14 -0.04 -0.04 2.70 2.80 2a3bB1 THR 265 H 0.00 0.31 -0.00 -0.55 8.28 8.03 2a3bB1 THR 265 HA -0.01 0.09 0.25 -0.75 4.39 3.97 2a3bB1 THR 265 HB -0.01 -0.02 -0.00 -0.04 4.32 4.25 2a3bB1 THR 265 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2a3bB1 SER 266 H -0.01 0.02 -0.27 -0.55 8.46 7.66 2a3bB1 SER 266 HA -0.01 0.16 0.53 -0.75 4.49 4.42 2a3bB1 SER 266 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2a3bB1 SER 266 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 2a3bB1 ASN 267 H -0.00 0.24 -0.58 -0.55 8.53 7.63 2a3bB1 ASN 267 HA -0.02 0.16 0.57 -0.75 4.76 4.72 2a3bB1 ASN 267 HB2 -0.02 0.09 -0.24 -0.04 2.88 2.67 2a3bB1 ASN 267 HB3 0.01 -0.09 0.01 -0.04 2.79 2.68 2a3bB1 ASN 267 HD21 -0.10 0.46 -0.13 -0.04 7.03 7.22 2a3bB1 ASN 267 HD22 -0.04 -0.09 -0.09 -0.04 7.74 7.48 2a3bB1 PRO 268 HA -0.01 0.01 0.44 -0.51 4.44 4.38 2a3bB1 PRO 268 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2a3bB1 PRO 268 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 2a3bB1 PRO 268 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.95 2a3bB1 PRO 268 HG3 -0.02 0.07 0.02 -0.04 2.03 2.05 2a3bB1 PRO 268 HD2 -0.02 0.12 -0.06 -0.04 3.68 3.67 2a3bB1 PRO 268 HD3 -0.01 0.35 -0.17 -0.04 3.65 3.78 2a3bB1 LEU 269 H -0.03 0.14 -0.32 -0.55 8.37 7.60 2a3bB1 LEU 269 HA -0.05 0.09 0.36 -0.75 4.35 4.00 2a3bB1 LEU 269 HB2 -0.05 0.06 0.04 -0.04 1.64 1.65 2a3bB1 LEU 269 HB3 -0.06 0.03 0.02 -0.04 1.64 1.60 2a3bB1 LEU 269 HG -0.04 -0.06 -0.00 -0.04 1.64 1.50 2a3bB1 LEU 269 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2a3bB1 LEU 269 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2a3bB1 SER 270 H -0.04 0.38 -0.37 -0.55 8.46 7.89 2a3bB1 SER 270 HA -0.16 0.18 0.71 -0.75 4.49 4.47 2a3bB1 SER 270 HB2 -0.30 -0.19 -0.01 -0.04 3.95 3.41 2a3bB1 SER 270 HB3 -0.12 0.08 -0.28 -0.04 3.93 3.57 2a3bB1 THR 271 H 0.01 0.38 -0.39 -0.55 8.28 7.73 2a3bB1 THR 271 HA 0.13 0.17 1.02 -0.75 4.39 4.96 2a3bB1 THR 271 HB 0.08 0.20 0.13 -0.04 4.32 4.69 2a3bB1 THR 271 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.25 2a3bB1 PRO 272 HA -0.21 0.06 0.45 -0.51 4.44 4.23 2a3bB1 PRO 272 HB2 -0.26 -0.00 0.03 -0.04 2.28 2.01 2a3bB1 PRO 272 HB3 -0.08 -0.01 0.10 -0.04 2.02 1.98 2a3bB1 PRO 272 HG2 0.31 0.08 -0.01 -0.04 2.03 2.37 2a3bB1 PRO 272 HG3 0.14 0.01 0.01 -0.04 2.03 2.14 2a3bB1 PRO 272 HD2 0.08 0.19 -0.23 -0.04 3.68 3.68 2a3bB1 PRO 272 HD3 -0.01 0.27 -0.24 -0.04 3.65 3.63 2a3bB1 PHE 273 H 0.08 0.17 -0.32 -0.55 8.34 7.73 2a3bB1 PHE 273 HA -0.18 0.16 0.72 -0.75 4.62 4.57 2a3bB1 PHE 273 HB2 -0.91 -0.03 -0.14 -0.04 3.15 2.02 2a3bB1 PHE 273 HB3 -0.73 -0.02 -0.01 -0.04 3.06 2.25 2a3bB1 PHE 273 HD2 -0.06 0.05 -0.02 -0.04 7.28 7.20 2a3bB1 PHE 273 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 2a3bB1 PHE 273 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 2a3bB1 ASN 274 H -0.09 0.28 0.11 -0.55 8.53 8.28 2a3bB1 ASN 274 HA 0.06 0.28 0.27 -0.75 4.76 4.62 2a3bB1 ASN 274 HB2 0.03 0.03 -0.49 -0.04 2.88 2.41 2a3bB1 ASN 274 HB3 0.03 0.14 -0.47 -0.04 2.79 2.45 2a3bB1 ASN 274 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2a3bB1 ASN 274 HD22 -0.01 0.12 -0.24 -0.04 7.74 7.56 2a3bB1 THR 275 H 0.09 0.55 0.26 -0.55 8.28 8.63 2a3bB1 THR 275 HA 0.12 0.03 0.47 -0.75 4.39 4.25 2a3bB1 THR 275 HB -0.09 -0.01 0.21 -0.04 4.32 4.39 2a3bB1 THR 275 HG23 0.10 -0.01 -0.03 -0.04 1.22 1.24 2a3bB1 GLN 276 H -0.08 0.69 0.11 -0.55 8.47 8.64 2a3bB1 GLN 276 HA 0.11 0.06 0.39 -0.75 4.36 4.17 2a3bB1 GLN 276 HB2 -0.11 0.08 0.12 -0.04 2.15 2.20 2a3bB1 GLN 276 HB3 0.10 -0.08 0.12 -0.04 2.02 2.11 2a3bB1 GLN 276 HG2 0.30 -0.00 -0.01 -0.04 2.40 2.64 2a3bB1 GLN 276 HG3 0.13 -0.02 -0.16 -0.04 2.39 2.31 2a3bB1 GLN 276 HE21 0.10 0.07 -0.01 -0.04 6.97 7.09 2a3bB1 GLN 276 HE22 0.10 -0.05 0.00 -0.04 7.69 7.70 2a3bB1 THR 277 H 0.03 0.15 -0.25 -0.55 8.28 7.66 2a3bB1 THR 277 HA 0.03 0.04 0.39 -0.75 4.39 4.10 2a3bB1 THR 277 HB 0.01 0.13 0.14 -0.04 4.32 4.55 2a3bB1 THR 277 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2a3bB1 ALA 278 H 0.04 0.28 -0.16 -0.55 8.40 8.02 2a3bB1 ALA 278 HA 0.02 0.01 0.40 -0.75 4.34 4.02 2a3bB1 ALA 278 HB3 0.13 0.09 0.15 -0.04 1.41 1.73 2a3bB1 LEU 279 H 0.10 0.62 -0.01 -0.55 8.37 8.53 2a3bB1 LEU 279 HA 0.15 0.02 0.43 -0.75 4.35 4.19 2a3bB1 LEU 279 HB2 0.08 0.05 0.13 -0.04 1.64 1.86 2a3bB1 LEU 279 HB3 0.02 0.01 0.01 -0.04 1.64 1.63 2a3bB1 LEU 279 HG 0.08 0.03 0.01 -0.04 1.64 1.72 2a3bB1 LEU 279 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 2a3bB1 LEU 279 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 2a3bB1 ASP 280 H 0.05 0.60 -0.16 -0.55 8.40 8.34 2a3bB1 ASP 280 HA 0.01 0.03 0.47 -0.75 4.63 4.39 2a3bB1 ASP 280 HB2 0.02 0.12 0.17 -0.04 2.71 2.98 2a3bB1 ASP 280 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 2a3bB1 LEU 281 H -0.02 0.46 -0.20 -0.55 8.37 8.07 2a3bB1 LEU 281 HA -0.08 0.02 0.46 -0.75 4.35 3.99 2a3bB1 LEU 281 HB2 -0.18 0.14 0.14 -0.04 1.64 1.70 2a3bB1 LEU 281 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.32 2a3bB1 LEU 281 HG -0.05 0.13 0.05 -0.04 1.64 1.73 2a3bB1 LEU 281 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.75 2a3bB1 LEU 281 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2a3bB1 TYR 282 H 0.02 0.51 -0.11 -0.55 8.29 8.16 2a3bB1 TYR 282 HA -0.20 0.01 0.40 -0.75 4.56 4.02 2a3bB1 TYR 282 HB2 -0.16 0.08 0.12 -0.04 3.06 3.06 2a3bB1 TYR 282 HB3 -0.32 0.01 -0.09 -0.04 2.98 2.54 2a3bB1 TYR 282 HD2 -0.43 0.07 -0.12 -0.04 7.15 6.63 2a3bB1 TYR 282 HE2 -0.18 0.01 -0.08 -0.04 6.85 6.57 2a3bB1 ARG 283 H 0.02 0.59 -0.11 -0.55 8.46 8.40 2a3bB1 ARG 283 HA -0.04 0.27 0.47 -0.75 4.34 4.29 2a3bB1 ARG 283 HB2 -0.01 0.02 0.16 -0.04 1.90 2.03 2a3bB1 ARG 283 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 2a3bB1 ARG 283 HG2 -0.04 0.08 0.00 -0.04 1.67 1.68 2a3bB1 ARG 283 HG3 -0.01 0.12 0.05 -0.04 1.67 1.79 2a3bB1 ARG 283 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 2a3bB1 ARG 283 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 2a3bB1 ALA 284 H -0.03 0.58 -0.12 -0.55 8.40 8.27 2a3bB1 ALA 284 HA -0.03 0.02 0.44 -0.75 4.34 4.01 2a3bB1 ALA 284 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2a3bB1 GLY 285 H -0.07 0.30 -0.60 -0.55 8.43 7.51 2a3bB1 GLY 285 HA2 -0.05 0.02 0.51 -0.51 4.01 3.98 2a3bB1 GLY 285 HA3 -0.09 -0.01 0.29 -0.51 4.01 3.69 2a3bB1 GLY 286 H -0.04 0.45 -0.57 -0.55 8.43 7.73 2a3bB1 GLY 286 HA2 -0.02 0.01 0.21 -0.51 4.01 3.71 2a3bB1 GLY 286 HA3 -0.01 0.07 0.68 -0.51 4.01 4.24 2a3bB1 VAL 287 H -0.08 0.45 -0.09 -0.55 8.24 7.97 2a3bB1 VAL 287 HA -0.04 0.15 0.57 -0.75 4.13 4.05 2a3bB1 VAL 287 HB -0.24 -0.04 -0.10 -0.04 2.12 1.69 2a3bB1 VAL 287 HG13 -0.55 0.03 -0.21 -0.04 0.97 0.20 2a3bB1 VAL 287 HG23 -0.42 -0.01 -0.14 -0.04 0.95 0.35 2a3bB1 PRO 288 HA -0.02 0.03 0.40 -0.51 4.44 4.35 2a3bB1 PRO 288 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.20 2a3bB1 PRO 288 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2a3bB1 PRO 288 HG2 0.05 0.07 0.06 -0.04 2.03 2.17 2a3bB1 PRO 288 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2a3bB1 PRO 288 HD2 0.06 0.06 0.15 -0.04 3.68 3.91 2a3bB1 PRO 288 HD3 0.04 0.31 0.33 -0.04 3.65 4.28 2a3bB1 ALA 289 H -0.03 0.15 0.18 -0.55 8.40 8.16 2a3bB1 ALA 289 HA -0.07 0.02 0.39 -0.75 4.34 3.93 2a3bB1 ALA 289 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2a3bB1 ASN 290 H -0.01 0.03 -0.14 -0.55 8.53 7.86 2a3bB1 ASN 290 HA -0.01 0.19 0.25 -0.75 4.76 4.44 2a3bB1 ASN 290 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 2a3bB1 ASN 290 HB3 -0.02 0.08 0.08 -0.04 2.79 2.89 2a3bB1 ASN 290 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2a3bB1 ASN 290 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2a3bB1 LYS 291 H 0.01 0.40 -0.77 -0.55 8.42 7.51 2a3bB1 LYS 291 HA 0.13 0.26 0.90 -0.75 4.32 4.85 2a3bB1 LYS 291 HB2 0.10 0.12 -0.01 -0.04 1.87 2.04 2a3bB1 LYS 291 HB3 0.35 -0.12 0.07 -0.04 1.79 2.05 2a3bB1 LYS 291 HG2 0.15 0.17 -0.02 -0.04 1.46 1.73 2a3bB1 LYS 291 HG3 0.08 -0.13 -0.20 -0.04 1.46 1.17 2a3bB1 LYS 291 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 2a3bB1 LYS 291 HD3 0.16 -0.06 -0.01 -0.04 1.68 1.73 2a3bB1 LYS 291 HE2 0.34 -0.21 -0.23 -0.04 2.99 2.85 2a3bB1 LYS 291 HE3 0.19 0.17 -0.10 -0.04 2.99 3.21 2a3bB1 ILE 292 H -0.02 0.57 0.01 -0.55 8.25 8.27 2a3bB1 ILE 292 HA 0.03 0.15 0.98 -0.75 4.18 4.59 2a3bB1 ILE 292 HB -0.12 0.04 0.20 -0.04 1.89 1.97 2a3bB1 ILE 292 HG12 -0.43 -0.03 -0.23 -0.04 1.49 0.76 2a3bB1 ILE 292 HG13 -0.17 0.20 -0.12 -0.04 1.21 1.08 2a3bB1 ILE 292 HG23 -0.26 -0.03 -0.12 -0.04 0.93 0.48 2a3bB1 ILE 292 HD13 -0.27 -0.01 -0.16 -0.04 0.88 0.39 2a3bB1 VAL 293 H 0.08 0.71 0.28 -0.55 8.24 8.76 2a3bB1 VAL 293 HA -0.06 0.11 0.49 -0.75 4.13 3.92 2a3bB1 VAL 293 HB 0.07 -0.08 -0.07 -0.04 2.12 2.00 2a3bB1 VAL 293 HG13 -0.12 -0.03 -0.72 -0.04 0.97 0.06 2a3bB1 VAL 293 HG23 -0.19 0.04 -0.39 -0.04 0.95 0.36 2a3bB1 LEU 294 H -0.10 0.70 0.25 -0.55 8.37 8.67 2a3bB1 LEU 294 HA -0.05 0.03 0.65 -0.75 4.35 4.23 2a3bB1 LEU 294 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 2a3bB1 LEU 294 HB3 -0.11 0.02 0.29 -0.04 1.64 1.81 2a3bB1 LEU 294 HG -0.06 0.09 -0.24 -0.04 1.64 1.39 2a3bB1 LEU 294 HD13 0.04 -0.02 0.05 -0.04 0.93 0.95 2a3bB1 LEU 294 HD23 0.08 -0.02 0.03 -0.04 0.89 0.94 2a3bB1 GLY 295 H -0.05 0.40 0.37 -0.55 8.43 8.60 2a3bB1 GLY 295 HA2 -0.03 0.07 0.51 -0.51 4.01 4.04 2a3bB1 GLY 295 HA3 0.02 -0.00 0.32 -0.51 4.01 3.84 2a3bB1 MET 296 H 0.03 0.54 0.41 -0.55 8.47 8.90 2a3bB1 MET 296 HA 0.14 0.23 0.83 -0.75 4.52 4.96 2a3bB1 MET 296 HB2 -0.39 0.01 0.08 -0.04 2.15 1.80 2a3bB1 MET 296 HB3 0.11 -0.02 0.02 -0.04 2.03 2.09 2a3bB1 MET 296 HG2 -0.02 0.04 0.03 -0.04 2.63 2.63 2a3bB1 MET 296 HG3 -0.14 0.09 -0.55 -0.04 2.56 1.91 2a3bB1 MET 296 HE3 -0.44 0.03 -0.02 -0.04 2.10 1.62 2a3bB1 PRO 297 HA -0.02 0.13 0.82 -0.51 4.44 4.85 2a3bB1 PRO 297 HB2 -1.13 0.06 0.17 -0.04 2.28 1.34 2a3bB1 PRO 297 HB3 -0.64 -0.02 0.11 -0.04 2.02 1.42 2a3bB1 PRO 297 HG2 -0.12 -0.05 0.25 -0.04 2.03 2.07 2a3bB1 PRO 297 HG3 -0.12 0.00 0.14 -0.04 2.03 2.02 2a3bB1 PRO 297 HD2 0.04 0.10 0.27 -0.04 3.68 4.06 2a3bB1 PRO 297 HD3 0.11 0.30 0.25 -0.04 3.65 4.26 2a3bB1 LEU 298 H 0.29 0.58 0.33 -0.55 8.37 9.03 2a3bB1 LEU 298 HA 0.05 0.19 0.84 -0.75 4.35 4.68 2a3bB1 LEU 298 HB2 0.20 -0.03 0.10 -0.04 1.64 1.87 2a3bB1 LEU 298 HB3 0.14 -0.05 0.06 -0.04 1.64 1.74 2a3bB1 LEU 298 HG 0.30 0.04 -0.28 -0.04 1.64 1.66 2a3bB1 LEU 298 HD13 -0.09 -0.01 -0.26 -0.04 0.93 0.52 2a3bB1 LEU 298 HD23 -0.19 0.01 -0.04 -0.04 0.89 0.64 2a3bB1 TYR 299 H -0.24 0.28 -0.22 -0.55 8.29 7.56 2a3bB1 TYR 299 HA 0.23 0.10 0.77 -0.75 4.56 4.90 2a3bB1 TYR 299 HB2 0.20 0.05 0.05 -0.04 3.06 3.33 2a3bB1 TYR 299 HB3 0.21 -0.03 -0.12 -0.04 2.98 2.99 2a3bB1 TYR 299 HD2 0.19 0.06 -0.21 -0.04 7.15 7.15 2a3bB1 TYR 299 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 2a3bB1 GLY 300 H 0.41 0.58 0.34 -0.55 8.43 9.21 2a3bB1 GLY 300 HA2 0.25 0.40 1.11 -0.51 4.01 5.26 2a3bB1 GLY 300 HA3 0.32 -0.04 0.14 -0.51 4.01 3.92 2a3bB1 ARG 301 H 0.22 0.51 0.40 -0.55 8.46 9.04 2a3bB1 ARG 301 HA 0.12 0.39 1.17 -0.75 4.34 5.27 2a3bB1 ARG 301 HB2 0.10 -0.05 0.31 -0.04 1.90 2.23 2a3bB1 ARG 301 HB3 -0.17 0.05 0.20 -0.04 1.80 1.84 2a3bB1 ARG 301 HG2 0.26 0.04 0.04 -0.04 1.67 1.97 2a3bB1 ARG 301 HG3 0.33 -0.09 0.04 -0.04 1.67 1.90 2a3bB1 ARG 301 HD2 0.25 0.30 0.20 -0.04 3.22 3.93 2a3bB1 ARG 301 HD3 0.10 -0.08 0.17 -0.04 3.22 3.37 2a3bB1 SER 302 H -0.04 0.51 0.31 -0.55 8.46 8.70 2a3bB1 SER 302 HA -0.22 0.25 1.20 -0.75 4.49 4.96 2a3bB1 SER 302 HB2 -0.74 0.01 -0.02 -0.04 3.95 3.15 2a3bB1 SER 302 HB3 0.05 -0.14 -0.10 -0.04 3.93 3.69 2a3bB1 PHE 303 H -0.27 0.71 0.38 -0.55 8.34 8.60 2a3bB1 PHE 303 HA -0.14 0.17 0.88 -0.75 4.62 4.78 2a3bB1 PHE 303 HB2 -0.19 -0.07 0.09 -0.04 3.15 2.93 2a3bB1 PHE 303 HB3 -0.36 0.09 0.01 -0.04 3.06 2.76 2a3bB1 PHE 303 HD2 -1.00 0.05 -0.13 -0.04 7.28 6.16 2a3bB1 PHE 303 HE2 -0.33 0.17 -0.08 -0.04 7.38 7.10 2a3bB1 PHE 303 HZ -0.21 -0.08 -0.41 -0.04 7.32 6.58 2a3bB1 ALA 304 H 0.32 0.70 0.13 -0.55 8.40 9.00 2a3bB1 ALA 304 HA 0.43 0.12 0.88 -0.75 4.34 5.01 2a3bB1 ALA 304 HB3 0.36 0.01 -0.12 -0.04 1.41 1.62 2a3bB1 ASN 305 H 0.23 0.19 0.16 -0.55 8.53 8.56 2a3bB1 ASN 305 HA 0.14 0.06 0.38 -0.75 4.76 4.59 2a3bB1 ASN 305 HB2 0.13 0.01 0.08 -0.04 2.88 3.06 2a3bB1 ASN 305 HB3 0.10 -0.02 0.17 -0.04 2.79 2.99 2a3bB1 ASN 305 HD21 0.10 -0.09 0.01 -0.04 7.03 7.00 2a3bB1 ASN 305 HD22 0.12 0.35 0.03 -0.04 7.74 8.20 2a3bB1 THR 306 H 0.22 0.55 0.06 -0.55 8.28 8.56 2a3bB1 THR 306 HA 0.13 0.35 0.96 -0.75 4.39 5.07 2a3bB1 THR 306 HB 0.21 0.02 -0.23 -0.04 4.32 4.28 2a3bB1 THR 306 HG23 0.17 -0.01 -0.23 -0.04 1.22 1.10 2a3bB1 ASP 307 H 0.04 0.22 0.11 -0.55 8.40 8.23 2a3bB1 ASP 307 HA 0.14 0.10 0.54 -0.75 4.63 4.65 2a3bB1 ASP 307 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 2a3bB1 ASP 307 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 2a3bB1 GLY 308 H -0.09 0.21 -0.12 -0.55 8.43 7.88 2a3bB1 GLY 308 HA2 -0.44 0.03 0.11 -0.51 4.01 3.20 2a3bB1 GLY 308 HA3 -0.31 0.12 0.34 -0.51 4.01 3.65 2a3bB1 PRO 309 HA -0.46 -0.02 0.25 -0.51 4.44 3.71 2a3bB1 PRO 309 HB2 -0.28 0.04 -0.07 -0.04 2.28 1.93 2a3bB1 PRO 309 HB3 -0.75 -0.01 -0.06 -0.04 2.02 1.17 2a3bB1 PRO 309 HG2 -0.69 0.03 -0.06 -0.04 2.03 1.27 2a3bB1 PRO 309 HG3 -1.12 0.03 -0.08 -0.04 2.03 0.81 2a3bB1 PRO 309 HD2 -0.29 0.14 0.07 -0.04 3.68 3.56 2a3bB1 PRO 309 HD3 -0.47 0.12 0.09 -0.04 3.65 3.35 2a3bB1 GLY 310 H -0.35 0.28 -0.16 -0.55 8.43 7.65 2a3bB1 GLY 310 HA2 -0.17 0.31 0.05 -0.51 4.01 3.70 2a3bB1 GLY 310 HA3 -0.13 -0.09 0.22 -0.51 4.01 3.50 2a3bB1 LYS 311 H -0.18 0.12 -0.03 -0.55 8.42 7.78 2a3bB1 LYS 311 HA -0.05 0.21 0.89 -0.75 4.32 4.62 2a3bB1 LYS 311 HB2 -0.08 0.01 0.01 -0.04 1.87 1.78 2a3bB1 LYS 311 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 2a3bB1 LYS 311 HG2 -0.11 0.13 -0.74 -0.04 1.46 0.70 2a3bB1 LYS 311 HG3 -0.09 -0.12 -0.27 -0.04 1.46 0.94 2a3bB1 LYS 311 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2a3bB1 LYS 311 HD3 -0.05 0.13 -0.04 -0.04 1.68 1.68 2a3bB1 LYS 311 HE2 -0.06 0.04 -0.12 -0.04 2.99 2.80 2a3bB1 LYS 311 HE3 -0.06 -0.04 -0.14 -0.04 2.99 2.70 2a3bB1 PRO 312 HA 0.04 0.12 0.57 -0.51 4.44 4.66 2a3bB1 PRO 312 HB2 0.01 0.01 0.09 -0.04 2.28 2.34 2a3bB1 PRO 312 HB3 -0.02 0.06 0.16 -0.04 2.02 2.19 2a3bB1 PRO 312 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2a3bB1 PRO 312 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 2a3bB1 PRO 312 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 2a3bB1 PRO 312 HD3 -0.02 0.15 0.24 -0.04 3.65 3.98 2a3bB1 TYR 313 H -0.10 0.27 0.33 -0.55 8.29 8.24 2a3bB1 TYR 313 HA 0.06 0.41 0.67 -0.75 4.56 4.94 2a3bB1 TYR 313 HB2 0.15 0.17 0.03 -0.04 3.06 3.37 2a3bB1 TYR 313 HB3 0.03 -0.05 -0.19 -0.04 2.98 2.73 2a3bB1 TYR 313 HD2 0.07 0.07 -0.07 -0.04 7.15 7.17 2a3bB1 TYR 313 HE2 0.07 -0.02 -0.37 -0.04 6.85 6.49 2a3bB1 ASN 314 H 0.24 0.72 0.12 -0.55 8.53 9.06 2a3bB1 ASN 314 HA -0.10 0.08 0.82 -0.75 4.76 4.80 2a3bB1 ASN 314 HB2 0.00 0.06 -0.08 -0.04 2.88 2.82 2a3bB1 ASN 314 HB3 0.07 -0.00 0.12 -0.04 2.79 2.93 2a3bB1 ASN 314 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 2a3bB1 ASN 314 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 2a3bB1 GLY 315 H 0.07 0.16 0.07 -0.55 8.43 8.18 2a3bB1 GLY 315 HA2 0.14 0.03 0.39 -0.51 4.01 4.06 2a3bB1 GLY 315 HA3 0.15 0.11 0.68 -0.51 4.01 4.44 2a3bB1 VAL 316 H 0.15 0.12 0.18 -0.55 8.24 8.15 2a3bB1 VAL 316 HA 0.14 0.13 0.86 -0.75 4.13 4.51 2a3bB1 VAL 316 HB -0.05 0.05 0.23 -0.04 2.12 2.30 2a3bB1 VAL 316 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 2a3bB1 VAL 316 HG23 0.05 0.03 -0.13 -0.04 0.95 0.85 2a3bB1 GLY 317 H 0.22 -0.02 0.07 -0.55 8.43 8.15 2a3bB1 GLY 317 HA2 0.18 0.03 0.31 -0.51 4.01 4.02 2a3bB1 GLY 317 HA3 0.48 0.09 0.38 -0.51 4.01 4.46 2a3bB1 GLN 318 H 0.28 0.09 0.09 -0.55 8.47 8.39 2a3bB1 GLN 318 HA -0.08 0.13 0.66 -0.75 4.36 4.30 2a3bB1 GLN 318 HB2 0.11 0.03 0.13 -0.04 2.15 2.38 2a3bB1 GLN 318 HB3 -0.17 -0.03 0.20 -0.04 2.02 1.99 2a3bB1 GLN 318 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.35 2a3bB1 GLN 318 HG3 0.03 -0.09 -0.07 -0.04 2.39 2.23 2a3bB1 GLN 318 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 2a3bB1 GLN 318 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.62 2a3bB1 GLY 319 H -0.65 0.38 0.14 -0.55 8.43 7.77 2a3bB1 GLY 319 HA2 -3.43 0.05 0.29 -0.51 4.01 0.41 2a3bB1 GLY 319 HA3 -1.02 0.21 0.43 -0.51 4.01 3.13 2a3bB1 SER 320 H -0.64 0.56 0.45 -0.55 8.46 8.29 2a3bB1 SER 320 HA -0.65 0.18 0.66 -0.75 4.49 3.92 2a3bB1 SER 320 HB2 -0.43 -0.05 0.21 -0.04 3.95 3.65 2a3bB1 SER 320 HB3 -1.17 0.10 0.06 -0.04 3.93 2.88 2a3bB1 TRP 321 H -0.23 0.03 0.16 -0.55 7.97 7.38 2a3bB1 TRP 321 HA -0.03 0.26 0.86 -0.75 4.62 4.95 2a3bB1 TRP 321 HB2 0.03 -0.02 -0.02 -0.04 3.23 3.18 2a3bB1 TRP 321 HB3 0.05 -0.00 0.06 -0.04 3.23 3.30 2a3bB1 TRP 321 HD1 0.03 -0.03 -0.07 -0.04 7.22 7.11 2a3bB1 TRP 321 HE1 0.02 0.02 -0.06 -0.04 10.20 10.13 2a3bB1 TRP 321 HE3 0.04 -0.03 0.05 -0.04 7.59 7.61 2a3bB1 TRP 321 HZ2 0.02 0.07 -0.06 -0.04 7.44 7.44 2a3bB1 TRP 321 HZ3 0.05 -0.01 -0.03 -0.04 7.13 7.09 2a3bB1 TRP 321 HH2 0.04 0.21 -0.13 -0.04 7.19 7.27 2a3bB1 GLU 322 H -0.09 0.16 0.14 -0.55 8.60 8.26 2a3bB1 GLU 322 HA -0.02 0.14 0.52 -0.75 4.29 4.18 2a3bB1 GLU 322 HB2 0.02 0.05 0.07 -0.04 2.09 2.18 2a3bB1 GLU 322 HB3 0.07 0.06 -0.10 -0.04 1.99 1.98 2a3bB1 GLU 322 HG2 0.07 -0.12 -0.08 -0.04 2.34 2.18 2a3bB1 GLU 322 HG3 -0.01 0.06 -0.25 -0.04 2.34 2.10 2a3bB1 ASN 323 H -0.06 0.14 0.06 -0.55 8.53 8.11 2a3bB1 ASN 323 HA -0.24 -0.04 0.02 -0.75 4.76 3.75 2a3bB1 ASN 323 HB2 -0.03 -0.05 0.11 -0.04 2.88 2.87 2a3bB1 ASN 323 HB3 -0.03 0.28 0.06 -0.04 2.79 3.06 2a3bB1 ASN 323 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.95 2a3bB1 ASN 323 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2a3bB1 GLY 324 H -0.22 0.81 0.01 -0.55 8.43 8.49 2a3bB1 GLY 324 HA2 0.04 0.24 0.41 -0.51 4.01 4.19 2a3bB1 GLY 324 HA3 -0.05 0.02 0.58 -0.51 4.01 4.05 2a3bB1 VAL 325 H -0.34 0.34 -0.10 -0.55 8.24 7.59 2a3bB1 VAL 325 HA 0.11 0.41 1.14 -0.75 4.13 5.04 2a3bB1 VAL 325 HB -0.04 -0.08 0.06 -0.04 2.12 2.02 2a3bB1 VAL 325 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.84 2a3bB1 VAL 325 HG23 0.05 0.03 -0.21 -0.04 0.95 0.77 2a3bB1 TRP 326 H 0.39 0.71 0.35 -0.55 7.97 8.87 2a3bB1 TRP 326 HA 0.01 -0.02 1.15 -0.75 4.62 5.01 2a3bB1 TRP 326 HB2 0.04 -0.03 -0.04 -0.04 3.23 3.15 2a3bB1 TRP 326 HB3 -0.01 0.11 -0.10 -0.04 3.23 3.20 2a3bB1 TRP 326 HD1 0.05 0.05 -0.31 -0.04 7.22 6.96 2a3bB1 TRP 326 HE1 0.24 0.12 -0.15 -0.04 10.20 10.37 2a3bB1 TRP 326 HE3 -0.06 0.03 -0.13 -0.04 7.59 7.39 2a3bB1 TRP 326 HZ2 0.15 -0.07 -0.24 -0.04 7.44 7.24 2a3bB1 TRP 326 HZ3 -0.08 0.07 -0.14 -0.04 7.13 6.94 2a3bB1 TRP 326 HH2 -0.06 -0.01 -0.12 -0.04 7.19 6.95 2a3bB1 ASP 327 H 0.19 0.11 0.18 -0.55 8.40 8.34 2a3bB1 ASP 327 HA 0.30 0.10 0.56 -0.75 4.63 4.83 2a3bB1 ASP 327 HB2 0.16 -0.00 0.12 -0.04 2.71 2.94 2a3bB1 ASP 327 HB3 0.18 0.06 0.09 -0.04 2.70 2.99 2a3bB1 TYR 328 H 0.31 0.62 0.37 -0.55 8.29 9.04 2a3bB1 TYR 328 HA -0.06 -0.01 0.26 -0.75 4.56 4.01 2a3bB1 TYR 328 HB2 0.09 -0.10 -0.20 -0.04 3.06 2.81 2a3bB1 TYR 328 HB3 0.07 0.20 0.15 -0.04 2.98 3.36 2a3bB1 TYR 328 HD2 0.05 -0.08 0.03 -0.04 7.15 7.11 2a3bB1 TYR 328 HE2 0.10 -0.08 0.05 -0.04 6.85 6.88 2a3bB1 LYS 329 H 0.05 0.38 -0.10 -0.55 8.42 8.20 2a3bB1 LYS 329 HA -0.38 0.06 0.27 -0.75 4.32 3.52 2a3bB1 LYS 329 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 2a3bB1 LYS 329 HB3 -0.03 0.09 -0.49 -0.04 1.79 1.32 2a3bB1 LYS 329 HG2 0.07 -0.11 -0.03 -0.04 1.46 1.34 2a3bB1 LYS 329 HG3 0.04 -0.02 -0.22 -0.04 1.46 1.21 2a3bB1 LYS 329 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.61 2a3bB1 LYS 329 HD3 0.03 0.19 -0.07 -0.04 1.68 1.78 2a3bB1 LYS 329 HE2 0.13 -0.08 0.08 -0.04 2.99 3.07 2a3bB1 LYS 329 HE3 0.14 -0.09 -0.01 -0.04 2.99 2.99 2a3bB1 ALA 330 H -0.04 0.35 -0.75 -0.55 8.40 7.42 2a3bB1 ALA 330 HA -0.06 0.16 0.63 -0.75 4.34 4.32 2a3bB1 ALA 330 HB3 0.06 -0.02 0.00 -0.04 1.41 1.42 2a3bB1 LEU 331 H -0.27 0.62 -0.25 -0.55 8.37 7.92 2a3bB1 LEU 331 HA -0.23 0.02 0.60 -0.75 4.35 3.99 2a3bB1 LEU 331 HB2 -0.62 0.10 -0.03 -0.04 1.64 1.05 2a3bB1 LEU 331 HB3 -0.79 -0.12 -0.06 -0.04 1.64 0.63 2a3bB1 LEU 331 HG -0.16 0.20 -0.29 -0.04 1.64 1.35 2a3bB1 LEU 331 HD13 -0.45 -0.04 -0.26 -0.04 0.93 0.13 2a3bB1 LEU 331 HD23 -0.31 0.01 -0.29 -0.04 0.89 0.26 2a3bB1 PRO 332 HA -0.13 -0.04 0.29 -0.51 4.44 4.05 2a3bB1 PRO 332 HB2 0.01 0.11 -0.12 -0.04 2.28 2.24 2a3bB1 PRO 332 HB3 0.16 -0.06 -0.03 -0.04 2.02 2.05 2a3bB1 PRO 332 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.98 2a3bB1 PRO 332 HG3 0.03 -0.02 0.01 -0.04 2.03 2.01 2a3bB1 PRO 332 HD2 -0.03 0.14 0.35 -0.04 3.68 4.09 2a3bB1 PRO 332 HD3 0.08 0.02 0.09 -0.04 3.65 3.80 2a3bB1 GLN 333 H -0.13 0.01 0.05 -0.55 8.47 7.86 2a3bB1 GLN 333 HA -0.13 0.21 0.60 -0.75 4.36 4.29 2a3bB1 GLN 333 HB2 -0.16 -0.03 -0.04 -0.04 2.15 1.88 2a3bB1 GLN 333 HB3 -0.19 0.02 0.06 -0.04 2.02 1.86 2a3bB1 GLN 333 HG2 -0.33 0.20 -0.03 -0.04 2.40 2.20 2a3bB1 GLN 333 HG3 -0.34 -0.13 -0.02 -0.04 2.39 1.87 2a3bB1 GLN 333 HE21 -2.08 -0.05 -0.12 -0.04 6.97 4.69 2a3bB1 GLN 333 HE22 -0.84 0.06 -0.09 -0.04 7.69 6.78 2a3bB1 ALA 334 H -0.08 0.12 0.14 -0.55 8.40 8.04 2a3bB1 ALA 334 HA -0.05 0.05 0.38 -0.75 4.34 3.98 2a3bB1 ALA 334 HB3 -0.05 0.01 0.10 -0.04 1.41 1.44 2a3bB1 GLY 335 H -0.03 0.15 0.17 -0.55 8.43 8.17 2a3bB1 GLY 335 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.84 2a3bB1 GLY 335 HA3 -0.04 0.10 0.56 -0.51 4.01 4.12 2a3bB1 ALA 336 H -0.03 0.52 -0.30 -0.55 8.40 8.04 2a3bB1 ALA 336 HA -0.01 0.17 0.80 -0.75 4.34 4.55 2a3bB1 ALA 336 HB3 0.01 -0.02 -0.13 -0.04 1.41 1.22 2a3bB1 THR 337 H 0.03 0.59 0.37 -0.55 8.28 8.72 2a3bB1 THR 337 HA -0.08 0.15 0.96 -0.75 4.39 4.67 2a3bB1 THR 337 HB -0.02 0.01 0.18 -0.04 4.32 4.45 2a3bB1 THR 337 HG23 -0.23 0.05 0.01 -0.04 1.22 1.01 2a3bB1 GLU 338 H -0.16 0.13 0.19 -0.55 8.60 8.22 2a3bB1 GLU 338 HA -0.21 0.22 0.85 -0.75 4.29 4.39 2a3bB1 GLU 338 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 2a3bB1 GLU 338 HB3 -0.14 -0.02 0.01 -0.04 1.99 1.80 2a3bB1 GLU 338 HG2 0.09 -0.01 -0.09 -0.04 2.34 2.29 2a3bB1 GLU 338 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 2a3bB1 HIS 339 H -0.41 0.63 0.46 -0.55 8.41 8.54 2a3bB1 HIS 339 HA -0.18 0.12 0.79 -0.75 4.63 4.62 2a3bB1 HIS 339 HB2 -1.36 -0.02 0.05 -0.04 3.26 1.89 2a3bB1 HIS 339 HB3 -0.30 0.02 0.00 -0.04 3.20 2.88 2a3bB1 HIS 339 HD2 -0.21 -0.03 -0.15 -0.04 6.97 6.53 2a3bB1 HIS 339 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2a3bB1 VAL 340 H -0.01 0.25 0.20 -0.55 8.24 8.12 2a3bB1 VAL 340 HA -0.03 0.21 1.15 -0.75 4.13 4.71 2a3bB1 VAL 340 HB -0.01 0.03 0.11 -0.04 2.12 2.21 2a3bB1 VAL 340 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 2a3bB1 VAL 340 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.72 2a3bB1 LEU 341 H 0.00 0.80 0.22 -0.55 8.37 8.84 2a3bB1 LEU 341 HA 0.02 0.19 0.78 -0.75 4.35 4.58 2a3bB1 LEU 341 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 2a3bB1 LEU 341 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2a3bB1 LEU 341 HG 0.17 -0.01 -0.37 -0.04 1.64 1.39 2a3bB1 LEU 341 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 2a3bB1 LEU 341 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 2a3bB1 PRO 342 HA 0.01 0.03 0.47 -0.51 4.44 4.44 2a3bB1 PRO 342 HB2 0.01 0.10 0.00 -0.04 2.28 2.36 2a3bB1 PRO 342 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2a3bB1 PRO 342 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2a3bB1 PRO 342 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 2a3bB1 PRO 342 HD2 0.01 0.18 0.14 -0.04 3.68 3.97 2a3bB1 PRO 342 HD3 0.01 0.14 -0.18 -0.04 3.65 3.57 2a3bB1 ASP 343 H 0.00 0.13 -0.20 -0.55 8.40 7.78 2a3bB1 ASP 343 HA 0.01 0.18 0.46 -0.75 4.63 4.53 2a3bB1 ASP 343 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.65 2a3bB1 ASP 343 HB3 -0.05 0.05 0.10 -0.04 2.70 2.76 2a3bB1 ILE 344 H 0.01 0.32 -0.30 -0.55 8.25 7.73 2a3bB1 ILE 344 HA 0.19 0.19 0.85 -0.75 4.18 4.65 2a3bB1 ILE 344 HB 0.01 0.14 0.11 -0.04 1.89 2.11 2a3bB1 ILE 344 HG12 -0.09 -0.03 -0.02 -0.04 1.49 1.32 2a3bB1 ILE 344 HG13 -0.13 -0.04 -0.24 -0.04 1.21 0.75 2a3bB1 ILE 344 HG23 0.02 -0.01 -0.35 -0.04 0.93 0.55 2a3bB1 ILE 344 HD13 -0.37 -0.01 -0.07 -0.04 0.88 0.40 2a3bB1 MET 345 H 0.03 0.27 -0.18 -0.55 8.47 8.04 2a3bB1 MET 345 HA -0.01 0.02 0.38 -0.75 4.52 4.15 2a3bB1 MET 345 HB2 -0.13 -0.05 0.07 -0.04 2.15 1.99 2a3bB1 MET 345 HB3 -0.07 0.01 0.22 -0.04 2.03 2.15 2a3bB1 MET 345 HG2 0.02 0.07 0.08 -0.04 2.63 2.76 2a3bB1 MET 345 HG3 0.06 -0.01 -0.15 -0.04 2.56 2.41 2a3bB1 MET 345 HE3 0.16 0.02 -0.03 -0.04 2.10 2.20 2a3bB1 ALA 346 H -0.05 0.35 0.03 -0.55 8.40 8.19 2a3bB1 ALA 346 HA -0.03 0.19 0.80 -0.75 4.34 4.55 2a3bB1 ALA 346 HB3 -0.18 0.02 -0.05 -0.04 1.41 1.15 2a3bB1 SER 347 H 0.01 0.33 0.28 -0.55 8.46 8.53 2a3bB1 SER 347 HA -0.00 0.25 1.00 -0.75 4.49 4.97 2a3bB1 SER 347 HB2 -0.18 0.06 0.17 -0.04 3.95 3.95 2a3bB1 SER 347 HB3 -0.07 -0.09 0.05 -0.04 3.93 3.77 2a3bB1 TYR 348 H -0.24 0.56 0.47 -0.55 8.29 8.53 2a3bB1 TYR 348 HA -0.22 0.11 0.76 -0.75 4.56 4.46 2a3bB1 TYR 348 HB2 0.09 0.10 0.10 -0.04 3.06 3.31 2a3bB1 TYR 348 HB3 0.11 0.01 -0.06 -0.04 2.98 2.99 2a3bB1 TYR 348 HD2 0.18 0.05 -0.35 -0.04 7.15 6.98 2a3bB1 TYR 348 HE2 0.05 0.00 -0.18 -0.04 6.85 6.68 2a3bB1 SER 349 H 0.28 0.46 0.39 -0.55 8.46 9.05 2a3bB1 SER 349 HA 0.02 0.30 1.01 -0.75 4.49 5.06 2a3bB1 SER 349 HB2 0.13 0.00 -0.09 -0.04 3.95 3.94 2a3bB1 SER 349 HB3 0.35 -0.02 -0.05 -0.04 3.93 4.16 2a3bB1 TYR 350 H 0.18 0.59 0.34 -0.55 8.29 8.85 2a3bB1 TYR 350 HA 0.18 0.31 0.84 -0.75 4.56 5.14 2a3bB1 TYR 350 HB2 0.45 0.00 -0.20 -0.04 3.06 3.27 2a3bB1 TYR 350 HB3 0.32 -0.01 0.03 -0.04 2.98 3.28 2a3bB1 TYR 350 HD2 0.14 -0.05 -0.19 -0.04 7.15 7.01 2a3bB1 TYR 350 HE2 0.07 0.05 -0.25 -0.04 6.85 6.68 2a3bB1 ASP 351 H -0.46 0.59 0.15 -0.55 8.40 8.13 2a3bB1 ASP 351 HA -0.09 0.25 0.94 -0.75 4.63 4.98 2a3bB1 ASP 351 HB2 -0.04 0.05 -0.10 -0.04 2.71 2.58 2a3bB1 ASP 351 HB3 -0.08 -0.12 0.20 -0.04 2.70 2.66 2a3bB1 ALA 352 H -0.06 0.27 0.10 -0.55 8.40 8.16 2a3bB1 ALA 352 HA -0.16 0.15 0.47 -0.75 4.34 4.04 2a3bB1 ALA 352 HB3 0.16 0.04 0.08 -0.04 1.41 1.65 2a3bB1 THR 353 H -0.05 0.07 -0.15 -0.55 8.28 7.60 2a3bB1 THR 353 HA 0.00 0.13 0.41 -0.75 4.39 4.18 2a3bB1 THR 353 HB -0.01 0.04 0.05 -0.04 4.32 4.36 2a3bB1 THR 353 HG23 -0.01 0.00 0.06 -0.04 1.22 1.24 2a3bB1 ASN 354 H -0.06 0.05 -0.20 -0.55 8.53 7.77 2a3bB1 ASN 354 HA 0.00 0.29 0.94 -0.75 4.76 5.24 2a3bB1 ASN 354 HB2 -0.03 -0.00 0.12 -0.04 2.88 2.93 2a3bB1 ASN 354 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.69 2a3bB1 ASN 354 HD21 -0.13 0.02 -0.05 -0.04 7.03 6.83 2a3bB1 ASN 354 HD22 -0.13 0.02 -0.03 -0.04 7.74 7.56 2a3bB1 LYS 355 H -0.10 0.15 -0.22 -0.55 8.42 7.71 2a3bB1 LYS 355 HA -0.16 0.08 0.31 -0.75 4.32 3.80 2a3bB1 LYS 355 HB2 0.11 0.06 -0.10 -0.04 1.87 1.90 2a3bB1 LYS 355 HB3 0.19 0.01 0.19 -0.04 1.79 2.14 2a3bB1 LYS 355 HG2 0.18 0.04 -0.00 -0.04 1.46 1.64 2a3bB1 LYS 355 HG3 0.08 0.04 -0.22 -0.04 1.46 1.31 2a3bB1 LYS 355 HD2 0.09 -0.04 -0.15 -0.04 1.69 1.56 2a3bB1 LYS 355 HD3 0.14 -0.01 -0.33 -0.04 1.68 1.44 2a3bB1 LYS 355 HE2 0.12 0.01 -0.05 -0.04 2.99 3.03 2a3bB1 LYS 355 HE3 0.08 0.02 -0.06 -0.04 2.99 2.99 2a3bB1 PHE 356 H -0.05 0.16 -0.03 -0.55 8.34 7.88 2a3bB1 PHE 356 HA 0.07 0.24 0.89 -0.75 4.62 5.07 2a3bB1 PHE 356 HB2 -0.04 0.01 -0.08 -0.04 3.15 3.00 2a3bB1 PHE 356 HB3 -0.09 -0.09 0.02 -0.04 3.06 2.85 2a3bB1 PHE 356 HD2 -0.04 -0.03 -0.15 -0.04 7.28 7.02 2a3bB1 PHE 356 HE2 -0.19 -0.05 -0.35 -0.04 7.38 6.75 2a3bB1 PHE 356 HZ 0.53 0.08 -0.13 -0.04 7.32 7.76 2a3bB1 LEU 357 H -0.16 0.73 0.34 -0.55 8.37 8.73 2a3bB1 LEU 357 HA 0.23 0.29 1.03 -0.75 4.35 5.15 2a3bB1 LEU 357 HB2 0.37 0.02 -0.19 -0.04 1.64 1.81 2a3bB1 LEU 357 HB3 0.14 -0.00 0.05 -0.04 1.64 1.79 2a3bB1 LEU 357 HG 0.28 0.13 -0.02 -0.04 1.64 1.99 2a3bB1 LEU 357 HD13 -0.27 0.00 -0.29 -0.04 0.93 0.33 2a3bB1 LEU 357 HD23 0.01 -0.03 -0.33 -0.04 0.89 0.50 2a3bB1 ILE 358 H 0.20 0.52 0.28 -0.55 8.25 8.71 2a3bB1 ILE 358 HA 0.04 0.31 1.02 -0.75 4.18 4.79 2a3bB1 ILE 358 HB 0.24 -0.10 0.02 -0.04 1.89 2.01 2a3bB1 ILE 358 HG12 -0.43 0.11 -0.35 -0.04 1.49 0.77 2a3bB1 ILE 358 HG13 -0.17 -0.03 -0.45 -0.04 1.21 0.52 2a3bB1 ILE 358 HG23 0.17 0.00 -0.39 -0.04 0.93 0.67 2a3bB1 ILE 358 HD13 -0.44 -0.01 -0.20 -0.04 0.88 0.19 2a3bB1 SER 359 H 0.21 0.87 0.36 -0.55 8.46 9.35 2a3bB1 SER 359 HA 0.21 0.18 1.09 -0.75 4.49 5.22 2a3bB1 SER 359 HB2 0.18 0.14 0.24 -0.04 3.95 4.47 2a3bB1 SER 359 HB3 0.23 0.07 0.43 -0.04 3.93 4.62 2a3bB1 TYR 360 H -0.09 0.45 0.31 -0.55 8.29 8.41 2a3bB1 TYR 360 HA 0.03 0.19 0.73 -0.75 4.56 4.76 2a3bB1 TYR 360 HB2 0.12 0.07 -0.12 -0.04 3.06 3.09 2a3bB1 TYR 360 HB3 0.14 -0.08 -0.28 -0.04 2.98 2.72 2a3bB1 TYR 360 HD2 0.18 0.08 -0.46 -0.04 7.15 6.92 2a3bB1 TYR 360 HE2 0.12 -0.01 -0.17 -0.04 6.85 6.75 2a3bB1 ASP 361 H 0.10 0.25 0.17 -0.55 8.40 8.38 2a3bB1 ASP 361 HA -0.04 0.02 0.78 -0.75 4.63 4.64 2a3bB1 ASP 361 HB2 -0.02 0.10 0.17 -0.04 2.71 2.92 2a3bB1 ASP 361 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 2a3bB1 ASN 362 H -0.03 0.01 0.15 -0.55 8.53 8.11 2a3bB1 ASN 362 HA 0.25 0.33 0.77 -0.75 4.76 5.35 2a3bB1 ASN 362 HB2 0.14 0.10 0.15 -0.04 2.88 3.23 2a3bB1 ASN 362 HB3 0.10 0.07 -0.03 -0.04 2.79 2.90 2a3bB1 ASN 362 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.90 2a3bB1 ASN 362 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 2a3bB1 PRO 363 HA 0.05 0.11 0.45 -0.51 4.44 4.53 2a3bB1 PRO 363 HB2 0.06 -0.01 0.03 -0.04 2.28 2.33 2a3bB1 PRO 363 HB3 0.07 0.13 0.04 -0.04 2.02 2.22 2a3bB1 PRO 363 HG2 0.13 0.05 0.07 -0.04 2.03 2.23 2a3bB1 PRO 363 HG3 0.16 0.19 0.02 -0.04 2.03 2.37 2a3bB1 PRO 363 HD2 0.13 0.08 0.19 -0.04 3.68 4.04 2a3bB1 PRO 363 HD3 0.29 0.21 0.18 -0.04 3.65 4.29 2a3bB1 GLN 364 H 0.04 0.13 -0.19 -0.55 8.47 7.90 2a3bB1 GLN 364 HA 0.03 0.15 0.40 -0.75 4.36 4.18 2a3bB1 GLN 364 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2a3bB1 GLN 364 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.91 2a3bB1 GLN 364 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.25 2a3bB1 GLN 364 HG3 0.02 0.06 0.03 -0.04 2.39 2.46 2a3bB1 GLN 364 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2a3bB1 GLN 364 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2a3bB1 VAL 365 H 0.01 0.05 -0.30 -0.55 8.24 7.44 2a3bB1 VAL 365 HA 0.00 0.06 0.40 -0.75 4.13 3.83 2a3bB1 VAL 365 HB -0.01 -0.00 0.10 -0.04 2.12 2.17 2a3bB1 VAL 365 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2a3bB1 VAL 365 HG23 -0.02 -0.04 -0.24 -0.04 0.95 0.61 2a3bB1 ALA 366 H 0.03 0.45 -0.17 -0.55 8.40 8.16 2a3bB1 ALA 366 HA 0.07 0.05 0.39 -0.75 4.34 4.10 2a3bB1 ALA 366 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2a3bB1 ASN 367 H 0.04 0.55 -0.22 -0.55 8.53 8.35 2a3bB1 ASN 367 HA 0.05 0.08 0.40 -0.75 4.76 4.53 2a3bB1 ASN 367 HB2 0.03 0.09 0.19 -0.04 2.88 3.15 2a3bB1 ASN 367 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.75 2a3bB1 ASN 367 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.93 2a3bB1 ASN 367 HD22 0.03 -0.06 -0.10 -0.04 7.74 7.57 2a3bB1 LEU 368 H 0.03 0.43 -0.12 -0.55 8.37 8.16 2a3bB1 LEU 368 HA 0.05 0.04 0.47 -0.75 4.35 4.15 2a3bB1 LEU 368 HB2 0.01 0.07 0.22 -0.04 1.64 1.91 2a3bB1 LEU 368 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 2a3bB1 LEU 368 HG 0.02 0.14 0.08 -0.04 1.64 1.84 2a3bB1 LEU 368 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 2a3bB1 LEU 368 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 2a3bB1 LYS 369 H 0.03 0.64 -0.07 -0.55 8.42 8.46 2a3bB1 LYS 369 HA 0.05 -0.00 0.47 -0.75 4.32 4.08 2a3bB1 LYS 369 HB2 0.03 0.08 0.14 -0.04 1.87 2.08 2a3bB1 LYS 369 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2a3bB1 LYS 369 HG2 -0.09 -0.06 0.09 -0.04 1.46 1.36 2a3bB1 LYS 369 HG3 -0.02 0.10 0.11 -0.04 1.46 1.61 2a3bB1 LYS 369 HD2 0.01 -0.08 0.00 -0.04 1.69 1.58 2a3bB1 LYS 369 HD3 -0.03 0.03 0.05 -0.04 1.68 1.70 2a3bB1 LYS 369 HE2 -0.08 -0.01 0.13 -0.04 2.99 2.99 2a3bB1 LYS 369 HE3 -0.04 0.01 0.11 -0.04 2.99 3.03 2a3bB1 SER 370 H 0.05 0.42 -0.37 -0.55 8.46 8.01 2a3bB1 SER 370 HA -0.01 0.03 0.48 -0.75 4.49 4.23 2a3bB1 SER 370 HB2 0.03 0.14 0.14 -0.04 3.95 4.23 2a3bB1 SER 370 HB3 0.00 0.00 -0.10 -0.04 3.93 3.80 2a3bB1 GLY 371 H 0.05 0.45 -0.09 -0.55 8.43 8.30 2a3bB1 GLY 371 HA2 0.03 0.09 0.49 -0.51 4.01 4.11 2a3bB1 GLY 371 HA3 0.06 0.03 0.34 -0.51 4.01 3.92 2a3bB1 TYR 372 H 0.17 0.34 -0.36 -0.55 8.29 7.88 2a3bB1 TYR 372 HA 0.02 0.00 0.43 -0.75 4.56 4.26 2a3bB1 TYR 372 HB2 0.00 0.02 0.11 -0.04 3.06 3.15 2a3bB1 TYR 372 HB3 -0.03 0.21 0.22 -0.04 2.98 3.34 2a3bB1 TYR 372 HD2 -0.00 0.04 -0.01 -0.04 7.15 7.13 2a3bB1 TYR 372 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.71 2a3bB1 ILE 373 H 0.05 0.59 -0.03 -0.55 8.25 8.31 2a3bB1 ILE 373 HA -0.13 -0.04 0.47 -0.75 4.18 3.72 2a3bB1 ILE 373 HB -0.14 0.15 0.19 -0.04 1.89 2.05 2a3bB1 ILE 373 HG12 -0.07 -0.04 0.12 -0.04 1.49 1.46 2a3bB1 ILE 373 HG13 0.01 0.05 0.14 -0.04 1.21 1.37 2a3bB1 ILE 373 HG23 -0.24 -0.03 -0.17 -0.04 0.93 0.46 2a3bB1 ILE 373 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 2a3bB1 LYS 374 H -0.06 0.50 -0.20 -0.55 8.42 8.10 2a3bB1 LYS 374 HA 0.12 0.07 0.49 -0.75 4.32 4.25 2a3bB1 LYS 374 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2a3bB1 LYS 374 HB3 0.08 -0.03 0.05 -0.04 1.79 1.85 2a3bB1 LYS 374 HG2 -0.19 -0.04 0.05 -0.04 1.46 1.24 2a3bB1 LYS 374 HG3 -0.08 0.22 0.09 -0.04 1.46 1.65 2a3bB1 LYS 374 HD2 0.11 -0.02 0.05 -0.04 1.69 1.79 2a3bB1 LYS 374 HD3 0.00 0.07 0.11 -0.04 1.68 1.82 2a3bB1 LYS 374 HE2 0.04 -0.06 0.03 -0.04 2.99 2.95 2a3bB1 LYS 374 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 2a3bB1 SER 375 H -0.01 0.57 -0.11 -0.55 8.46 8.36 2a3bB1 SER 375 HA 0.01 0.01 0.39 -0.75 4.49 4.14 2a3bB1 SER 375 HB2 0.02 -0.10 0.07 -0.04 3.95 3.90 2a3bB1 SER 375 HB3 0.04 0.00 0.15 -0.04 3.93 4.08 2a3bB1 LEU 376 H -0.16 0.44 -0.25 -0.55 8.37 7.85 2a3bB1 LEU 376 HA -0.08 0.11 0.76 -0.75 4.35 4.38 2a3bB1 LEU 376 HB2 -0.38 0.15 0.11 -0.04 1.64 1.47 2a3bB1 LEU 376 HB3 -0.18 -0.04 -0.00 -0.04 1.64 1.38 2a3bB1 LEU 376 HG -0.14 -0.02 0.03 -0.04 1.64 1.47 2a3bB1 LEU 376 HD13 -0.19 0.03 -0.14 -0.04 0.93 0.58 2a3bB1 LEU 376 HD23 -0.53 -0.02 -0.03 -0.04 0.89 0.27 2a3bB1 GLY 377 H 0.00 0.32 -0.26 -0.55 8.43 7.94 2a3bB1 GLY 377 HA2 0.09 0.06 0.34 -0.51 4.01 3.99 2a3bB1 GLY 377 HA3 0.01 -0.04 0.48 -0.51 4.01 3.95 2a3bB1 LEU 378 H 0.00 0.37 0.06 -0.55 8.37 8.24 2a3bB1 LEU 378 HA -0.03 0.22 0.40 -0.75 4.35 4.18 2a3bB1 LEU 378 HB2 -0.04 -0.09 0.18 -0.04 1.64 1.64 2a3bB1 LEU 378 HB3 -0.05 0.12 0.29 -0.04 1.64 1.96 2a3bB1 LEU 378 HG -0.18 -0.01 0.04 -0.04 1.64 1.46 2a3bB1 LEU 378 HD13 -0.10 -0.04 0.00 -0.04 0.93 0.75 2a3bB1 LEU 378 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2a3bB1 GLY 379 H -0.02 0.72 0.25 -0.55 8.43 8.83 2a3bB1 GLY 379 HA2 0.00 0.20 0.38 -0.51 4.01 4.09 2a3bB1 GLY 379 HA3 -0.04 -0.04 -0.02 -0.51 4.01 3.39 2a3bB1 GLY 380 H 0.01 0.13 -0.22 -0.55 8.43 7.80 2a3bB1 GLY 380 HA2 0.02 0.06 0.29 -0.51 4.01 3.88 2a3bB1 GLY 380 HA3 -0.04 0.16 1.04 -0.51 4.01 4.66 2a3bB1 ALA 381 H -0.17 0.72 0.33 -0.55 8.40 8.73 2a3bB1 ALA 381 HA -0.35 0.24 0.97 -0.75 4.34 4.45 2a3bB1 ALA 381 HB3 -0.66 0.00 0.01 -0.04 1.41 0.72 2a3bB1 MET 382 H -0.53 0.72 0.16 -0.55 8.47 8.27 2a3bB1 MET 382 HA -0.11 0.37 0.85 -0.75 4.52 4.87 2a3bB1 MET 382 HB2 0.00 0.03 -0.29 -0.04 2.15 1.85 2a3bB1 MET 382 HB3 -0.01 -0.01 -0.31 -0.04 2.03 1.66 2a3bB1 MET 382 HG2 0.20 0.02 -0.18 -0.04 2.63 2.62 2a3bB1 MET 382 HG3 0.21 -0.03 -0.25 -0.04 2.56 2.44 2a3bB1 MET 382 HE3 0.33 0.01 -0.31 -0.04 2.10 2.09 2a3bB1 TRP 383 H 0.41 0.46 0.32 -0.55 7.97 8.61 2a3bB1 TRP 383 HA 0.26 0.33 1.07 -0.75 4.62 5.53 2a3bB1 TRP 383 HB2 0.10 -0.05 -0.01 -0.04 3.23 3.23 2a3bB1 TRP 383 HB3 0.11 -0.05 -0.13 -0.04 3.23 3.12 2a3bB1 TRP 383 HD1 0.05 0.04 -0.28 -0.04 7.22 6.99 2a3bB1 TRP 383 HE1 0.01 -0.00 -0.20 -0.04 10.20 9.97 2a3bB1 TRP 383 HE3 0.06 0.13 -0.17 -0.04 7.59 7.57 2a3bB1 TRP 383 HZ2 0.03 0.04 -0.09 -0.04 7.44 7.38 2a3bB1 TRP 383 HZ3 0.02 0.03 -0.14 -0.04 7.13 7.00 2a3bB1 TRP 383 HH2 0.05 0.09 -0.05 -0.04 7.19 7.24 2a3bB1 TRP 384 H 0.51 0.51 0.24 -0.55 7.97 8.68 2a3bB1 TRP 384 HA 0.17 0.05 0.85 -0.75 4.62 4.93 2a3bB1 TRP 384 HB2 0.03 0.04 -0.05 -0.04 3.23 3.21 2a3bB1 TRP 384 HB3 -0.10 0.00 0.09 -0.04 3.23 3.19 2a3bB1 TRP 384 HD1 -0.17 -0.04 -0.39 -0.04 7.22 6.58 2a3bB1 TRP 384 HE1 -0.27 -0.00 -0.11 -0.04 10.20 9.78 2a3bB1 TRP 384 HE3 -1.17 0.05 -0.06 -0.04 7.59 6.37 2a3bB1 TRP 384 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.35 2a3bB1 TRP 384 HZ3 -0.87 0.02 -0.08 -0.04 7.13 6.16 2a3bB1 TRP 384 HH2 -0.02 -0.03 -0.05 -0.04 7.19 7.06 2a3bB1 ASP 385 H 0.00 0.20 0.17 -0.55 8.40 8.23 2a3bB1 ASP 385 HA -0.37 0.17 0.40 -0.75 4.63 4.07 2a3bB1 ASP 385 HB2 -1.04 0.07 0.08 -0.04 2.71 1.77 2a3bB1 ASP 385 HB3 -2.11 0.00 0.05 -0.04 2.70 0.60 2a3bB1 SER 386 H -0.25 0.76 0.27 -0.55 8.46 8.69 2a3bB1 SER 386 HA -0.10 0.05 0.24 -0.75 4.49 3.93 2a3bB1 SER 386 HB2 0.14 0.07 0.00 -0.04 3.95 4.11 2a3bB1 SER 386 HB3 0.05 0.06 -0.01 -0.04 3.93 4.00 2a3bB1 SER 387 H -0.51 -0.04 -0.32 -0.55 8.46 7.05 2a3bB1 SER 387 HA -1.42 0.20 0.39 -0.75 4.49 2.90 2a3bB1 SER 387 HB2 -0.46 0.15 0.06 -0.04 3.95 3.66 2a3bB1 SER 387 HB3 -0.66 -0.09 0.04 -0.04 3.93 3.18 2a3bB1 SER 388 H -0.14 0.27 -0.17 -0.55 8.46 7.87 2a3bB1 SER 388 HA 0.03 0.34 0.97 -0.75 4.49 5.07 2a3bB1 SER 388 HB2 0.19 -0.23 0.38 -0.04 3.95 4.25 2a3bB1 SER 388 HB3 0.14 -0.06 0.04 -0.04 3.93 4.02 2a3bB1 ASP 389 H -0.04 0.25 -0.12 -0.55 8.40 7.94 2a3bB1 ASP 389 HA 0.27 0.02 0.65 -0.75 4.63 4.82 2a3bB1 ASP 389 HB2 -0.09 -0.03 0.08 -0.04 2.71 2.64 2a3bB1 ASP 389 HB3 -0.05 0.16 0.06 -0.04 2.70 2.83 2a3bB1 LYS 390 H 0.26 0.01 0.14 -0.55 8.42 8.28 2a3bB1 LYS 390 HA -0.02 0.18 0.66 -0.75 4.32 4.39 2a3bB1 LYS 390 HB2 0.10 -0.01 -0.25 -0.04 1.87 1.67 2a3bB1 LYS 390 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 2a3bB1 LYS 390 HG2 -0.23 0.08 0.04 -0.04 1.46 1.30 2a3bB1 LYS 390 HG3 -0.62 -0.09 -0.14 -0.04 1.46 0.57 2a3bB1 LYS 390 HD2 -0.26 -0.01 -0.04 -0.04 1.69 1.35 2a3bB1 LYS 390 HD3 -0.15 -0.05 -0.00 -0.04 1.68 1.44 2a3bB1 LYS 390 HE2 -0.38 0.06 0.02 -0.04 2.99 2.65 2a3bB1 LYS 390 HE3 -1.01 0.05 0.00 -0.04 2.99 1.99 2a3bB1 THR 391 H -0.00 0.15 0.13 -0.55 8.28 8.00 2a3bB1 THR 391 HA 0.00 0.19 0.76 -0.75 4.39 4.60 2a3bB1 THR 391 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 2a3bB1 THR 391 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2a3bB1 GLY 392 H 0.00 0.16 0.13 -0.55 8.43 8.18 2a3bB1 GLY 392 HA2 0.01 0.09 0.34 -0.51 4.01 3.93 2a3bB1 GLY 392 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 2a3bB1 SER 393 H 0.01 0.16 0.16 -0.55 8.46 8.26 2a3bB1 SER 393 HA 0.02 0.13 0.40 -0.75 4.49 4.28 2a3bB1 SER 393 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 2a3bB1 SER 393 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 2a3bB1 ASP 394 H 0.04 0.14 -0.24 -0.55 8.40 7.78 2a3bB1 ASP 394 HA 0.09 0.09 0.43 -0.75 4.63 4.49 2a3bB1 ASP 394 HB2 0.04 0.08 -0.01 -0.04 2.71 2.78 2a3bB1 ASP 394 HB3 0.11 0.00 0.07 -0.04 2.70 2.84 2a3bB1 SER 395 H 0.05 0.32 -0.81 -0.55 8.46 7.48 2a3bB1 SER 395 HA 0.11 -0.01 0.40 -0.75 4.49 4.23 2a3bB1 SER 395 HB2 0.00 0.20 -0.05 -0.04 3.95 4.06 2a3bB1 SER 395 HB3 -0.01 0.11 0.02 -0.04 3.93 4.02 2a3bB1 LEU 396 H -0.04 0.11 0.20 -0.55 8.37 8.09 2a3bB1 LEU 396 HA -0.02 0.12 0.41 -0.75 4.35 4.11 2a3bB1 LEU 396 HB2 -0.25 -0.03 0.06 -0.04 1.64 1.38 2a3bB1 LEU 396 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 2a3bB1 LEU 396 HG -0.72 -0.03 0.09 -0.04 1.64 0.94 2a3bB1 LEU 396 HD13 -0.50 0.05 0.01 -0.04 0.93 0.46 2a3bB1 LEU 396 HD23 -0.13 0.01 -0.24 -0.04 0.89 0.49 2a3bB1 ILE 397 H -0.40 0.06 -0.10 -0.55 8.25 7.27 2a3bB1 ILE 397 HA -0.99 0.13 0.35 -0.75 4.18 2.92 2a3bB1 ILE 397 HB -0.40 -0.04 0.04 -0.04 1.89 1.44 2a3bB1 ILE 397 HG12 -2.93 0.06 -0.09 -0.04 1.49 -1.51 2a3bB1 ILE 397 HG13 -1.17 -0.12 -0.03 -0.04 1.21 -0.15 2a3bB1 ILE 397 HG23 -0.35 0.03 -0.17 -0.04 0.93 0.40 2a3bB1 ILE 397 HD13 -0.39 0.02 -0.09 -0.04 0.88 0.38 2a3bB1 THR 398 H -0.11 0.03 -0.32 -0.55 8.28 7.33 2a3bB1 THR 398 HA 0.01 0.08 0.32 -0.75 4.39 4.04 2a3bB1 THR 398 HB -0.01 0.13 0.01 -0.04 4.32 4.42 2a3bB1 THR 398 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2a3bB1 THR 399 H 0.01 0.48 -0.32 -0.55 8.28 7.90 2a3bB1 THR 399 HA 0.04 0.01 0.31 -0.75 4.39 4.00 2a3bB1 THR 399 HB 0.05 0.00 0.12 -0.04 4.32 4.46 2a3bB1 THR 399 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 2a3bB1 VAL 400 H 0.14 0.61 -0.19 -0.55 8.24 8.26 2a3bB1 VAL 400 HA 0.13 0.03 0.35 -0.75 4.13 3.88 2a3bB1 VAL 400 HB 0.60 0.08 0.12 -0.04 2.12 2.88 2a3bB1 VAL 400 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.97 2a3bB1 VAL 400 HG23 0.36 0.04 0.00 -0.04 0.95 1.31 2a3bB1 VAL 401 H 0.18 0.63 -0.11 -0.55 8.24 8.40 2a3bB1 VAL 401 HA 0.25 0.06 0.27 -0.75 4.13 3.96 2a3bB1 VAL 401 HB 0.13 0.01 0.10 -0.04 2.12 2.32 2a3bB1 VAL 401 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 2a3bB1 VAL 401 HG23 0.43 0.05 0.01 -0.04 0.95 1.39 2a3bB1 ASN 402 H 0.06 0.66 -0.19 -0.55 8.53 8.51 2a3bB1 ASN 402 HA 0.01 -0.05 0.42 -0.75 4.76 4.40 2a3bB1 ASN 402 HB2 0.03 0.13 0.13 -0.04 2.88 3.14 2a3bB1 ASN 402 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 2a3bB1 ASN 402 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 2a3bB1 ASN 402 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 2a3bB1 ALA 403 H 0.05 0.52 -0.14 -0.55 8.40 8.29 2a3bB1 ALA 403 HA 0.03 0.00 0.39 -0.75 4.34 4.01 2a3bB1 ALA 403 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2a3bB1 LEU 404 H 0.04 0.44 -0.30 -0.55 8.37 8.01 2a3bB1 LEU 404 HA -0.06 0.06 0.51 -0.75 4.35 4.11 2a3bB1 LEU 404 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 2a3bB1 LEU 404 HB3 -0.11 -0.01 0.02 -0.04 1.64 1.50 2a3bB1 LEU 404 HG -0.03 0.10 -0.02 -0.04 1.64 1.64 2a3bB1 LEU 404 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.67 2a3bB1 LEU 404 HD23 -0.49 -0.00 -0.01 -0.04 0.89 0.34 2a3bB1 GLY 405 H 0.03 0.26 -0.40 -0.55 8.43 7.78 2a3bB1 GLY 405 HA2 0.03 -0.03 0.25 -0.51 4.01 3.74 2a3bB1 GLY 405 HA3 0.06 0.18 0.90 -0.51 4.01 4.64 2a3bB1 GLY 406 H -0.01 0.52 0.20 -0.55 8.43 8.59 2a3bB1 GLY 406 HA2 -0.09 -0.03 0.25 -0.51 4.01 3.63 2a3bB1 GLY 406 HA3 -0.08 0.09 0.64 -0.51 4.01 4.15 2a3bB1 THR 407 H -0.25 0.11 0.10 -0.55 8.28 7.70 2a3bB1 THR 407 HA -1.65 0.11 0.29 -0.75 4.39 2.38 2a3bB1 THR 407 HB -0.34 0.12 0.08 -0.04 4.32 4.14 2a3bB1 THR 407 HG23 -0.20 -0.01 0.05 -0.04 1.22 1.02 2a3bB1 GLY 408 H -0.16 0.01 -0.43 -0.55 8.43 7.29 2a3bB1 GLY 408 HA2 -0.06 0.06 0.33 -0.51 4.01 3.83 2a3bB1 GLY 408 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 2a3bB1 VAL 409 H -0.08 0.41 -0.48 -0.55 8.24 7.54 2a3bB1 VAL 409 HA 0.04 0.16 0.66 -0.75 4.13 4.24 2a3bB1 VAL 409 HB 0.20 -0.07 0.11 -0.04 2.12 2.32 2a3bB1 VAL 409 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 2a3bB1 VAL 409 HG23 0.25 0.14 -0.29 -0.04 0.95 1.02 2a3bB1 PHE 410 H 0.04 0.37 -0.43 -0.55 8.34 7.77 2a3bB1 PHE 410 HA 0.10 0.08 0.40 -0.75 4.62 4.45 2a3bB1 PHE 410 HB2 0.04 0.09 0.01 -0.04 3.15 3.26 2a3bB1 PHE 410 HB3 0.06 0.13 -0.07 -0.04 3.06 3.13 2a3bB1 PHE 410 HD2 0.09 0.04 -0.19 -0.04 7.28 7.18 2a3bB1 PHE 410 HE2 0.09 -0.03 -0.25 -0.04 7.38 7.15 2a3bB1 PHE 410 HZ 0.10 -0.01 -0.16 -0.04 7.32 7.22 2a3bB1 GLU 411 H 0.12 0.59 0.00 -0.55 8.60 8.76 2a3bB1 GLU 411 HA 0.04 0.11 0.04 -0.75 4.29 3.73 2a3bB1 GLU 411 HB2 0.01 0.10 -0.14 -0.04 2.09 2.02 2a3bB1 GLU 411 HB3 0.04 -0.08 -0.07 -0.04 1.99 1.84 2a3bB1 GLU 411 HG2 0.05 0.05 -0.44 -0.04 2.34 1.97 2a3bB1 GLU 411 HG3 0.03 -0.04 0.00 -0.04 2.34 2.28 2a3bB1 GLN 412 H 0.04 0.66 0.26 -0.55 8.47 8.89 2a3bB1 GLN 412 HA 0.06 0.15 0.86 -0.75 4.36 4.68 2a3bB1 GLN 412 HB2 0.03 -0.10 0.13 -0.04 2.15 2.17 2a3bB1 GLN 412 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 2a3bB1 GLN 412 HG2 0.06 0.25 -0.13 -0.04 2.40 2.54 2a3bB1 GLN 412 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.24 2a3bB1 GLN 412 HE21 0.15 -0.10 -0.13 -0.04 6.97 6.85 2a3bB1 GLN 412 HE22 0.14 0.39 -0.31 -0.04 7.69 7.87 2a3bB1 SER 413 H 0.02 0.29 0.03 -0.55 8.46 8.25 2a3bB1 SER 413 HA 0.02 0.01 0.53 -0.75 4.49 4.30 2a3bB1 SER 413 HB2 0.05 0.00 0.05 -0.04 3.95 4.01 2a3bB1 SER 413 HB3 0.05 0.04 -0.35 -0.04 3.93 3.63 2a3bB1 GLN 414 H 0.01 0.07 0.11 -0.55 8.47 8.11 2a3bB1 GLN 414 HA -0.00 0.18 0.51 -0.75 4.36 4.29 2a3bB1 GLN 414 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 2a3bB1 GLN 414 HB3 -0.01 0.12 0.08 -0.04 2.02 2.18 2a3bB1 GLN 414 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 2a3bB1 GLN 414 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 2a3bB1 GLN 414 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.80 2a3bB1 GLN 414 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 2a3bB1 ASN 415 H -0.01 0.60 0.33 -0.55 8.53 8.91 2a3bB1 ASN 415 HA 0.04 0.07 0.54 -0.75 4.76 4.66 2a3bB1 ASN 415 HB2 0.05 -0.16 0.18 -0.04 2.88 2.91 2a3bB1 ASN 415 HB3 -0.01 0.06 -0.14 -0.04 2.79 2.67 2a3bB1 ASN 415 HD21 -0.08 0.28 0.12 -0.04 7.03 7.31 2a3bB1 ASN 415 HD22 -0.05 0.58 0.19 -0.04 7.74 8.41 2a3bB1 GLU 416 H 0.15 0.14 0.13 -0.55 8.60 8.48 2a3bB1 GLU 416 HA 0.03 0.11 0.88 -0.75 4.29 4.56 2a3bB1 GLU 416 HB2 0.13 0.02 0.00 -0.04 2.09 2.20 2a3bB1 GLU 416 HB3 0.39 0.01 0.07 -0.04 1.99 2.42 2a3bB1 GLU 416 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 2a3bB1 GLU 416 HG3 -0.33 -0.00 -0.32 -0.04 2.34 1.65 2a3bB1 LEU 417 H 0.03 0.07 0.15 -0.55 8.37 8.07 2a3bB1 LEU 417 HA 0.24 0.26 0.91 -0.75 4.35 5.01 2a3bB1 LEU 417 HB2 0.05 -0.05 0.04 -0.04 1.64 1.64 2a3bB1 LEU 417 HB3 0.11 0.00 0.04 -0.04 1.64 1.76 2a3bB1 LEU 417 HG -0.03 0.00 -0.25 -0.04 1.64 1.32 2a3bB1 LEU 417 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2a3bB1 LEU 417 HD23 -0.29 0.07 -0.26 -0.04 0.89 0.37 2a3bB1 ASP 418 H -0.04 -0.00 0.10 -0.55 8.40 7.92 2a3bB1 ASP 418 HA 0.09 0.18 0.78 -0.75 4.63 4.93 2a3bB1 ASP 418 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.70 2a3bB1 ASP 418 HB3 -0.07 0.02 0.17 -0.04 2.70 2.78 2a3bB1 TYR 419 H 0.16 0.28 0.09 -0.55 8.29 8.27 2a3bB1 TYR 419 HA 0.14 0.17 0.76 -0.75 4.56 4.87 2a3bB1 TYR 419 HB2 -0.00 0.01 0.09 -0.04 3.06 3.11 2a3bB1 TYR 419 HB3 0.03 0.14 0.18 -0.04 2.98 3.28 2a3bB1 TYR 419 HD2 0.11 0.06 -0.20 -0.04 7.15 7.07 2a3bB1 TYR 419 HE2 0.06 0.14 -0.22 -0.04 6.85 6.79 2a3bB1 PRO 420 HA 0.04 0.14 0.55 -0.51 4.44 4.66 2a3bB1 PRO 420 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2a3bB1 PRO 420 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 2a3bB1 PRO 420 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 2a3bB1 PRO 420 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2a3bB1 PRO 420 HD2 0.04 0.20 0.15 -0.04 3.68 4.03 2a3bB1 PRO 420 HD3 -0.02 0.10 -0.15 -0.04 3.65 3.54 2a3bB1 VAL 421 H 0.13 0.15 -0.24 -0.55 8.24 7.73 2a3bB1 VAL 421 HA 0.04 0.23 0.91 -0.75 4.13 4.55 2a3bB1 VAL 421 HB 0.07 -0.06 0.13 -0.04 2.12 2.23 2a3bB1 VAL 421 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.88 2a3bB1 VAL 421 HG23 0.23 0.00 -0.07 -0.04 0.95 1.07 2a3bB1 SER 422 H 0.08 0.35 -0.23 -0.55 8.46 8.12 2a3bB1 SER 422 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 2a3bB1 SER 422 HB2 0.07 0.28 0.28 -0.04 3.95 4.54 2a3bB1 SER 422 HB3 0.03 0.06 0.21 -0.04 3.93 4.19 2a3bB1 GLN 423 H -0.18 0.10 0.20 -0.55 8.47 8.04 2a3bB1 GLN 423 HA -0.15 0.12 0.39 -0.75 4.36 3.96 2a3bB1 GLN 423 HB2 -0.31 -0.04 0.11 -0.04 2.15 1.87 2a3bB1 GLN 423 HB3 -0.22 0.04 0.13 -0.04 2.02 1.93 2a3bB1 GLN 423 HG2 -0.52 -0.00 0.08 -0.04 2.40 1.91 2a3bB1 GLN 423 HG3 -1.55 0.02 -0.25 -0.04 2.39 0.57 2a3bB1 GLN 423 HE21 -0.10 -0.04 -0.02 -0.04 6.97 6.76 2a3bB1 GLN 423 HE22 -0.17 0.04 -0.00 -0.04 7.69 7.52 2a3bB1 TYR 424 H -0.14 0.09 -0.35 -0.55 8.29 7.34 2a3bB1 TYR 424 HA -0.06 0.30 0.86 -0.75 4.56 4.91 2a3bB1 TYR 424 HB2 -0.16 0.10 0.17 -0.04 3.06 3.13 2a3bB1 TYR 424 HB3 -0.15 -0.19 0.10 -0.04 2.98 2.70 2a3bB1 TYR 424 HD2 -0.11 0.15 -0.28 -0.04 7.15 6.87 2a3bB1 TYR 424 HE2 -0.05 -0.00 -0.15 -0.04 6.85 6.60 2a3bB1 ASP 425 H 0.04 0.53 0.37 -0.55 8.40 8.79 2a3bB1 ASP 425 HA -0.01 0.12 0.37 -0.75 4.63 4.36 2a3bB1 ASP 425 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 2a3bB1 ASP 425 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 2a3bB1 ASN 426 H -0.03 0.11 -0.05 -0.55 8.53 8.02 2a3bB1 ASN 426 HA -0.05 0.10 0.42 -0.75 4.76 4.48 2a3bB1 ASN 426 HB2 -0.12 0.07 0.04 -0.04 2.88 2.83 2a3bB1 ASN 426 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 2a3bB1 ASN 426 HD21 -0.60 0.44 0.19 -0.04 7.03 7.03 2a3bB1 ASN 426 HD22 -0.36 0.03 0.03 -0.04 7.74 7.40 2a3bB1 LEU 427 H -0.13 0.05 -0.17 -0.55 8.37 7.57 2a3bB1 LEU 427 HA -0.48 0.08 0.49 -0.75 4.35 3.69 2a3bB1 LEU 427 HB2 -0.33 -0.12 0.10 -0.04 1.64 1.26 2a3bB1 LEU 427 HB3 -0.17 0.08 0.11 -0.04 1.64 1.63 2a3bB1 LEU 427 HG -1.02 0.01 0.01 -0.04 1.64 0.60 2a3bB1 LEU 427 HD13 -0.43 0.03 -0.14 -0.04 0.93 0.36 2a3bB1 LEU 427 HD23 -0.31 0.04 -0.21 -0.04 0.89 0.37 2a3bB1 ARG 428 H -0.05 0.56 -0.01 -0.55 8.46 8.41 2a3bB1 ARG 428 HA 0.03 0.19 0.48 -0.75 4.34 4.28 2a3bB1 ARG 428 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 2a3bB1 ARG 428 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 2a3bB1 ARG 428 HG2 0.02 -0.09 -0.03 -0.04 1.67 1.53 2a3bB1 ARG 428 HG3 0.04 0.10 0.23 -0.04 1.67 2.00 2a3bB1 ARG 428 HD2 0.01 0.21 0.06 -0.04 3.22 3.46 2a3bB1 ARG 428 HD3 0.00 0.19 -0.07 -0.04 3.22 3.30 2a3bB1 ASN 429 H -0.05 0.31 -0.46 -0.55 8.53 7.78 2a3bB1 ASN 429 HA 0.00 0.12 0.65 -0.75 4.76 4.79 2a3bB1 ASN 429 HB2 -0.02 0.05 0.12 -0.04 2.88 2.99 2a3bB1 ASN 429 HB3 -0.00 -0.09 0.17 -0.04 2.79 2.83 2a3bB1 ASN 429 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.91 2a3bB1 ASN 429 HD22 -0.00 -0.06 -0.03 -0.04 7.74 7.60 2a3bB1 GLY 430 H -0.05 0.57 -0.47 -0.55 8.43 7.93 2a3bB1 GLY 430 HA2 0.15 0.13 0.30 -0.51 4.01 4.08 2a3bB1 GLY 430 HA3 0.08 0.02 0.43 -0.51 4.01 4.03 2a3bB1 MET 431 H -0.12 0.54 0.01 -0.55 8.47 8.34 2a3bB1 MET 431 HA -0.08 -0.05 0.26 -0.75 4.52 3.89 2a3bB1 MET 431 HB2 -0.16 -0.03 -0.22 -0.04 2.15 1.70 2a3bB1 MET 431 HB3 0.15 0.10 0.16 -0.04 2.03 2.39 2a3bB1 MET 431 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 2a3bB1 MET 431 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.48 2a3bB1 MET 431 HE3 -0.38 -0.01 -0.03 -0.04 2.10 1.64 2a3bB1 GLN 432 H -0.01 0.05 -0.14 -0.55 8.47 7.82 2a3bB1 GLN 432 HA 0.01 0.23 0.35 -0.75 4.36 4.19 2a3bB1 GLN 432 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 2a3bB1 GLN 432 HB3 0.00 -0.03 0.04 -0.04 2.02 2.00 2a3bB1 GLN 432 HG2 0.00 0.11 -0.06 -0.04 2.40 2.41 2a3bB1 GLN 432 HG3 0.01 -0.06 0.01 -0.04 2.39 2.30 2a3bB1 GLN 432 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 2a3bB1 GLN 432 HE22 0.02 0.54 0.10 -0.04 7.69 8.32