============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 10 0.840 -17.168 7.034 22.787 -99.200 -91.000 PHE 19 1.000 -16.557 -8.212 24.996 -99.200 -91.000 PHE 22 1.000 -11.391 -17.859 23.258 -99.200 -91.000 TRP 24 1.040 -2.202 -20.538 28.297 -99.200 -91.000 TRP6 24 1.020 -1.512 -18.514 29.320 -99.200 -91.000 PHE 38 1.000 13.513 -2.563 15.623 -99.200 -91.000 PHE 52 1.000 -3.683 4.916 7.797 -99.200 -91.000 HIS 53 0.900 -8.249 7.504 0.668 -99.200 -91.000 TYR 58 0.840 3.532 17.931 4.982 -99.200 -91.000 HIS 69 0.900 17.949 9.854 22.047 -99.200 -91.000 PHE 76 1.000 9.346 -8.370 22.838 -99.200 -91.000 TYR 97 0.840 13.721 2.953 31.270 -99.200 -91.000 HIS 106 0.900 2.162 -9.507 28.236 -99.200 -91.000 TYR 108 0.840 8.170 -14.095 26.733 -99.200 -91.000 TRP 116 1.040 -6.825 -16.589 29.851 -99.200 -91.000 TRP6 116 1.020 -6.726 -18.899 29.298 -99.200 -91.000 TYR 117 0.840 -8.031 -13.518 21.231 -99.200 -91.000 TRP 122 1.040 -11.542 -5.329 24.233 -99.200 -91.000 TRP6 122 1.020 -13.655 -4.319 23.841 -99.200 -91.000 HIS 130 0.900 -3.305 -5.088 43.243 -99.200 -91.000 HIS 138 0.900 -2.864 -14.846 41.342 -99.200 -91.000 HIS 141 0.900 3.797 -17.379 38.977 -99.200 -91.000 HIS 145 0.900 6.837 -28.541 36.908 -99.200 -91.000 TYR 149 0.840 -5.122 -25.557 21.243 -99.200 -91.000 HIS 156 0.900 -15.135 -16.421 10.420 -99.200 -91.000 TYR 184 0.840 8.035 -5.300 32.168 -99.200 -91.000 PHE 185 1.000 6.420 2.532 33.771 -99.200 -91.000 HIS 192 0.900 -8.329 -4.734 18.859 -99.200 -91.000 TRP 194 1.040 -7.350 7.979 24.408 -99.200 -91.000 TRP6 194 1.020 -5.518 8.620 23.056 -99.200 -91.000 PHE 203 1.000 4.622 7.601 28.100 -99.200 -91.000 PHE 206 1.000 8.756 5.144 32.043 -99.200 -91.000 TYR 207 0.840 8.481 12.540 28.601 -99.200 -91.000 TRP 215 1.040 15.559 3.573 21.991 -99.200 -91.000 TRP6 215 1.020 16.585 4.757 20.218 -99.200 -91.000 HIS 217 0.900 11.174 -1.873 20.948 -99.200 -91.000 PHE 218 1.000 6.742 4.187 23.990 -99.200 -91.000 HIS 219 0.900 5.923 -5.337 23.954 -99.200 -91.000 PHE 230 1.000 0.669 4.599 25.863 -99.200 -91.000 TYR 249 0.840 0.837 13.770 6.335 -99.200 -91.000 HIS 252 0.900 1.182 5.969 7.800 -99.200 -91.000 PHE 257 1.000 -4.213 3.538 12.801 -99.200 -91.000 TYR 258 0.840 -2.881 10.313 9.311 -99.200 -91.000 TYR 259 0.840 -3.414 6.467 16.734 -99.200 -91.000 PHE 262 1.000 -8.302 5.893 8.808 -99.200 -91.000 TRP 272 1.040 -15.510 -5.357 17.148 -99.200 -91.000 TRP6 272 1.020 -13.661 -4.614 18.434 -99.200 -91.000 TYR 276 0.840 -14.736 0.883 21.224 -99.200 -91.000 TYR 277 0.840 -9.790 1.478 13.722 -99.200 -91.000 PHE 287 1.000 -0.822 13.389 25.521 -99.200 -91.000 TYR 288 0.840 -0.911 20.002 19.239 -99.200 -91.000 TYR 290 0.840 -2.085 17.387 30.152 -99.200 -91.000 TYR 299 0.840 3.403 18.587 30.996 -99.200 -91.000 TRP 303 1.040 -5.048 12.175 29.776 -99.200 -91.000 TRP6 303 1.020 -5.683 13.479 27.901 -99.200 -91.000 TRP 306 1.040 -6.431 20.353 30.711 -99.200 -91.000 TRP6 306 1.020 -6.962 19.524 28.557 -99.200 -91.000 HIS 310 0.900 -9.845 22.210 30.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4pA1 MET 33 HA -0.01 -0.03 0.20 -0.75 4.52 3.92 2b4pA1 THR 34 H -0.01 0.20 0.10 -0.55 8.28 8.03 2b4pA1 THR 34 HA -0.01 0.17 0.83 -0.75 4.39 4.62 2b4pA1 THR 34 HB -0.01 -0.04 -0.06 -0.04 4.32 4.17 2b4pA1 THR 34 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2b4pA1 VAL 35 H -0.01 0.17 0.08 -0.55 8.24 7.93 2b4pA1 VAL 35 HA 0.00 0.06 0.59 -0.75 4.13 4.04 2b4pA1 VAL 35 HB 0.02 -0.01 -0.16 -0.04 2.12 1.92 2b4pA1 VAL 35 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2b4pA1 VAL 35 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2b4pA1 THR 36 H 0.01 0.11 0.15 -0.55 8.28 8.01 2b4pA1 THR 36 HA 0.01 0.10 0.38 -0.75 4.39 4.12 2b4pA1 THR 36 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 2b4pA1 THR 36 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 2b4pA1 GLU 37 H 0.04 0.08 -0.06 -0.55 8.60 8.11 2b4pA1 GLU 37 HA 0.05 0.28 0.85 -0.75 4.29 4.71 2b4pA1 GLU 37 HB2 0.10 -0.09 0.02 -0.04 2.09 2.08 2b4pA1 GLU 37 HB3 0.12 0.08 -0.14 -0.04 1.99 2.02 2b4pA1 GLU 37 HG2 0.04 -0.11 -0.35 -0.04 2.34 1.88 2b4pA1 GLU 37 HG3 0.07 -0.03 -0.16 -0.04 2.34 2.17 2b4pA1 PRO 38 HA 0.05 0.08 0.52 -0.51 4.44 4.59 2b4pA1 PRO 38 HB2 -0.03 0.11 0.02 -0.04 2.28 2.34 2b4pA1 PRO 38 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 2b4pA1 PRO 38 HG2 0.00 -0.04 -0.09 -0.04 2.03 1.86 2b4pA1 PRO 38 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.05 2b4pA1 PRO 38 HD2 0.04 0.07 0.15 -0.04 3.68 3.89 2b4pA1 PRO 38 HD3 0.01 0.27 -0.03 -0.04 3.65 3.86 2b4pA1 VAL 39 H 0.01 0.20 0.13 -0.55 8.24 8.04 2b4pA1 VAL 39 HA -0.38 -0.05 0.42 -0.75 4.13 3.35 2b4pA1 VAL 39 HB -0.08 0.09 0.00 -0.04 2.12 2.10 2b4pA1 VAL 39 HG13 -0.23 -0.00 -0.19 -0.04 0.97 0.51 2b4pA1 VAL 39 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 2b4pA1 GLY 40 H -0.50 0.02 0.19 -0.55 8.43 7.59 2b4pA1 GLY 40 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2b4pA1 GLY 40 HA3 0.03 0.26 0.72 -0.51 4.01 4.51 2b4pA1 SER 41 H -0.02 0.53 -0.11 -0.55 8.46 8.31 2b4pA1 SER 41 HA 0.11 0.15 0.80 -0.75 4.49 4.80 2b4pA1 SER 41 HB2 0.07 0.19 -0.01 -0.04 3.95 4.16 2b4pA1 SER 41 HB3 0.07 -0.07 0.17 -0.04 3.93 4.06 2b4pA1 TYR 42 H 0.10 0.04 -0.03 -0.55 8.29 7.85 2b4pA1 TYR 42 HA 0.08 0.16 0.29 -0.75 4.56 4.33 2b4pA1 TYR 42 HB2 0.25 -0.06 0.07 -0.04 3.06 3.28 2b4pA1 TYR 42 HB3 0.09 0.05 -0.07 -0.04 2.98 3.01 2b4pA1 TYR 42 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.00 2b4pA1 TYR 42 HE2 -0.01 0.08 -0.06 -0.04 6.85 6.81 2b4pA1 ALA 43 H 0.31 0.09 -0.23 -0.55 8.40 8.02 2b4pA1 ALA 43 HA 0.15 0.06 0.31 -0.75 4.34 4.10 2b4pA1 ALA 43 HB3 -0.24 0.02 -0.01 -0.04 1.41 1.13 2b4pA1 ARG 44 H 0.08 0.40 -0.53 -0.55 8.46 7.85 2b4pA1 ARG 44 HA -0.04 0.02 0.40 -0.75 4.34 3.97 2b4pA1 ARG 44 HB2 0.06 0.21 0.10 -0.04 1.90 2.23 2b4pA1 ARG 44 HB3 0.02 0.01 0.08 -0.04 1.80 1.86 2b4pA1 ARG 44 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 2b4pA1 ARG 44 HG3 0.02 -0.12 0.05 -0.04 1.67 1.58 2b4pA1 ARG 44 HD2 0.03 -0.09 0.06 -0.04 3.22 3.18 2b4pA1 ARG 44 HD3 0.04 0.06 0.09 -0.04 3.22 3.37 2b4pA1 ALA 45 H 0.09 0.46 -0.30 -0.55 8.40 8.11 2b4pA1 ALA 45 HA 0.04 0.10 0.54 -0.75 4.34 4.28 2b4pA1 ALA 45 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 2b4pA1 GLU 46 H 0.04 0.27 -0.25 -0.55 8.60 8.11 2b4pA1 GLU 46 HA 0.17 0.03 0.50 -0.75 4.29 4.23 2b4pA1 GLU 46 HB2 -0.15 0.10 0.00 -0.04 2.09 2.00 2b4pA1 GLU 46 HB3 0.25 -0.05 -0.00 -0.04 1.99 2.15 2b4pA1 GLU 46 HG2 0.22 -0.04 -0.03 -0.04 2.34 2.45 2b4pA1 GLU 46 HG3 0.13 -0.05 0.01 -0.04 2.34 2.38 2b4pA1 ARG 47 H 0.29 0.10 0.09 -0.55 8.46 8.39 2b4pA1 ARG 47 HA 0.09 0.31 0.84 -0.75 4.34 4.83 2b4pA1 ARG 47 HB2 0.08 -0.09 0.15 -0.04 1.90 2.00 2b4pA1 ARG 47 HB3 0.06 -0.01 0.04 -0.04 1.80 1.85 2b4pA1 ARG 47 HG2 0.07 0.17 -0.13 -0.04 1.67 1.74 2b4pA1 ARG 47 HG3 0.09 -0.03 0.06 -0.04 1.67 1.76 2b4pA1 ARG 47 HD2 0.03 0.02 -0.01 -0.04 3.22 3.23 2b4pA1 ARG 47 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 2b4pA1 PRO 48 HA 0.24 0.06 0.29 -0.51 4.44 4.53 2b4pA1 PRO 48 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.26 2b4pA1 PRO 48 HB3 0.04 0.20 0.02 -0.04 2.02 2.24 2b4pA1 PRO 48 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 2b4pA1 PRO 48 HG3 -0.03 -0.04 -0.20 -0.04 2.03 1.71 2b4pA1 PRO 48 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 2b4pA1 PRO 48 HD3 0.04 0.51 0.23 -0.04 3.65 4.39 2b4pA1 GLN 49 H 0.07 0.13 -0.30 -0.55 8.47 7.82 2b4pA1 GLN 49 HA 0.04 0.08 0.35 -0.75 4.36 4.08 2b4pA1 GLN 49 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 2b4pA1 GLN 49 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2b4pA1 GLN 49 HG2 0.00 0.00 -0.13 -0.04 2.40 2.23 2b4pA1 GLN 49 HG3 -0.01 0.02 -0.07 -0.04 2.39 2.30 2b4pA1 GLN 49 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2b4pA1 GLN 49 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2b4pA1 ASP 50 H 0.01 0.50 -0.45 -0.55 8.40 7.90 2b4pA1 ASP 50 HA -0.24 0.16 0.72 -0.75 4.63 4.52 2b4pA1 ASP 50 HB2 -0.54 0.12 0.09 -0.04 2.71 2.33 2b4pA1 ASP 50 HB3 -0.63 -0.03 0.16 -0.04 2.70 2.15 2b4pA1 PHE 51 H 0.09 0.51 -0.29 -0.55 8.34 8.09 2b4pA1 PHE 51 HA -0.04 0.11 0.79 -0.75 4.62 4.73 2b4pA1 PHE 51 HB2 0.14 0.11 -0.00 -0.04 3.15 3.36 2b4pA1 PHE 51 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 2b4pA1 PHE 51 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.04 2b4pA1 PHE 51 HE2 -0.15 -0.08 -0.09 -0.04 7.38 7.02 2b4pA1 PHE 51 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.19 2b4pA1 GLU 52 H 0.03 0.17 -0.09 -0.55 8.60 8.15 2b4pA1 GLU 52 HA 0.09 0.08 0.45 -0.75 4.29 4.16 2b4pA1 GLU 52 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 2b4pA1 GLU 52 HB3 0.10 0.01 0.10 -0.04 1.99 2.16 2b4pA1 GLU 52 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 2b4pA1 GLU 52 HG3 0.03 0.10 0.08 -0.04 2.34 2.50 2b4pA1 GLY 53 H 0.08 0.11 0.17 -0.55 8.43 8.24 2b4pA1 GLY 53 HA2 -0.51 0.02 0.03 -0.51 4.01 3.03 2b4pA1 GLY 53 HA3 -0.74 -0.03 0.11 -0.51 4.01 2.84 2b4pA1 PHE 54 H -1.26 0.54 0.40 -0.55 8.34 7.46 2b4pA1 PHE 54 HA -0.34 0.16 0.80 -0.75 4.62 4.48 2b4pA1 PHE 54 HB2 -0.13 -0.03 0.13 -0.04 3.15 3.07 2b4pA1 PHE 54 HB3 -0.17 0.09 -0.11 -0.04 3.06 2.82 2b4pA1 PHE 54 HD2 -0.15 0.06 -0.06 -0.04 7.28 7.09 2b4pA1 PHE 54 HE2 -0.05 -0.10 -0.08 -0.04 7.38 7.10 2b4pA1 PHE 54 HZ 0.17 0.08 -0.03 -0.04 7.32 7.50 2b4pA1 VAL 55 H -1.59 0.20 0.33 -0.55 8.24 6.63 2b4pA1 VAL 55 HA -0.37 0.18 0.73 -0.75 4.13 3.92 2b4pA1 VAL 55 HB -0.05 0.10 -0.21 -0.04 2.12 1.92 2b4pA1 VAL 55 HG13 -0.63 -0.02 -0.13 -0.04 0.97 0.14 2b4pA1 VAL 55 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.86 2b4pA1 TRP 56 H 0.20 0.31 0.21 -0.55 7.97 8.14 2b4pA1 TRP 56 HA 0.18 0.12 0.80 -0.75 4.62 4.96 2b4pA1 TRP 56 HB2 0.07 0.27 0.28 -0.04 3.23 3.81 2b4pA1 TRP 56 HB3 0.05 -0.03 -0.02 -0.04 3.23 3.19 2b4pA1 TRP 56 HD1 0.23 -0.01 0.02 -0.04 7.22 7.42 2b4pA1 TRP 56 HE1 -0.01 0.07 -0.09 -0.04 10.20 10.13 2b4pA1 TRP 56 HE3 0.18 0.00 -0.40 -0.04 7.59 7.33 2b4pA1 TRP 56 HZ2 -0.19 0.16 -0.24 -0.04 7.44 7.13 2b4pA1 TRP 56 HZ3 0.11 -0.03 -0.32 -0.04 7.13 6.85 2b4pA1 TRP 56 HH2 -0.07 -0.02 -0.29 -0.04 7.19 6.77 2b4pA1 ARG 57 H 0.13 0.64 0.39 -0.55 8.46 9.07 2b4pA1 ARG 57 HA -0.10 0.32 0.79 -0.75 4.34 4.60 2b4pA1 ARG 57 HB2 -0.23 -0.02 0.05 -0.04 1.90 1.66 2b4pA1 ARG 57 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.82 2b4pA1 ARG 57 HG2 -0.11 0.17 -0.18 -0.04 1.67 1.50 2b4pA1 ARG 57 HG3 -0.29 -0.03 0.00 -0.04 1.67 1.31 2b4pA1 ARG 57 HD2 -0.26 -0.06 -0.06 -0.04 3.22 2.81 2b4pA1 ARG 57 HD3 -0.06 -0.05 -0.19 -0.04 3.22 2.88 2b4pA1 LEU 58 H -0.07 0.45 0.01 -0.55 8.37 8.21 2b4pA1 LEU 58 HA -0.02 0.18 0.58 -0.75 4.35 4.34 2b4pA1 LEU 58 HB2 -0.04 0.02 -0.18 -0.04 1.64 1.39 2b4pA1 LEU 58 HB3 -0.05 -0.07 -0.09 -0.04 1.64 1.39 2b4pA1 LEU 58 HG -0.02 -0.13 -0.46 -0.04 1.64 0.98 2b4pA1 LEU 58 HD13 -0.02 0.09 -0.08 -0.04 0.93 0.88 2b4pA1 LEU 58 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.70 2b4pA1 ASP 59 H -0.04 0.72 0.25 -0.55 8.40 8.78 2b4pA1 ASP 59 HA -0.04 0.05 0.45 -0.75 4.63 4.34 2b4pA1 ASP 59 HB2 -0.09 0.06 -0.13 -0.04 2.71 2.51 2b4pA1 ASP 59 HB3 -0.09 -0.06 -0.05 -0.04 2.70 2.46 2b4pA1 ASN 60 H -0.02 0.28 -0.08 -0.55 8.53 8.16 2b4pA1 ASN 60 HA 0.01 0.08 0.46 -0.75 4.76 4.55 2b4pA1 ASN 60 HB2 0.00 0.20 -0.40 -0.04 2.88 2.64 2b4pA1 ASN 60 HB3 0.03 -0.04 -0.13 -0.04 2.79 2.61 2b4pA1 ASN 60 HD21 0.06 -0.02 0.07 -0.04 7.03 7.10 2b4pA1 ASN 60 HD22 0.05 0.31 0.07 -0.04 7.74 8.14 2b4pA1 ASP 61 H 0.01 0.17 0.09 -0.55 8.40 8.13 2b4pA1 ASP 61 HA 0.01 0.18 0.45 -0.75 4.63 4.51 2b4pA1 ASP 61 HB2 0.01 0.08 0.14 -0.04 2.71 2.89 2b4pA1 ASP 61 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2b4pA1 GLY 62 H 0.03 -0.02 -0.45 -0.55 8.43 7.44 2b4pA1 GLY 62 HA2 0.03 -0.00 0.22 -0.51 4.01 3.75 2b4pA1 GLY 62 HA3 0.03 0.11 0.30 -0.51 4.01 3.93 2b4pA1 LYS 63 H 0.02 -0.06 -0.24 -0.55 8.42 7.58 2b4pA1 LYS 63 HA 0.01 0.20 0.55 -0.75 4.32 4.32 2b4pA1 LYS 63 HB2 0.01 -0.09 0.03 -0.04 1.87 1.78 2b4pA1 LYS 63 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2b4pA1 LYS 63 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 2b4pA1 LYS 63 HG3 0.01 -0.00 -0.10 -0.04 1.46 1.33 2b4pA1 LYS 63 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 2b4pA1 LYS 63 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2b4pA1 LYS 63 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 2b4pA1 LYS 63 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2b4pA1 GLU 64 H 0.02 -0.07 -0.09 -0.55 8.60 7.91 2b4pA1 GLU 64 HA 0.01 0.18 0.72 -0.75 4.29 4.44 2b4pA1 GLU 64 HB2 0.02 0.14 0.02 -0.04 2.09 2.24 2b4pA1 GLU 64 HB3 0.01 -0.05 0.11 -0.04 1.99 2.03 2b4pA1 GLU 64 HG2 0.02 -0.13 -0.01 -0.04 2.34 2.18 2b4pA1 GLU 64 HG3 0.03 0.04 0.00 -0.04 2.34 2.38 2b4pA1 ALA 65 H -0.01 0.12 0.14 -0.55 8.40 8.10 2b4pA1 ALA 65 HA -0.03 0.11 0.40 -0.75 4.34 4.07 2b4pA1 ALA 65 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2b4pA1 LEU 66 H -0.02 0.03 -0.11 -0.55 8.37 7.72 2b4pA1 LEU 66 HA -0.10 0.24 0.88 -0.75 4.35 4.61 2b4pA1 LEU 66 HB2 -0.06 -0.06 0.01 -0.04 1.64 1.49 2b4pA1 LEU 66 HB3 -0.21 0.12 0.05 -0.04 1.64 1.56 2b4pA1 LEU 66 HG -0.14 -0.13 -0.34 -0.04 1.64 0.99 2b4pA1 LEU 66 HD13 -0.19 0.00 -0.06 -0.04 0.93 0.64 2b4pA1 LEU 66 HD23 -0.44 0.05 -0.14 -0.04 0.89 0.32 2b4pA1 PRO 67 HA 0.12 0.01 0.46 -0.51 4.44 4.52 2b4pA1 PRO 67 HB2 0.26 0.02 -0.06 -0.04 2.28 2.46 2b4pA1 PRO 67 HB3 0.31 0.01 -0.12 -0.04 2.02 2.18 2b4pA1 PRO 67 HG2 0.28 0.04 -0.09 -0.04 2.03 2.21 2b4pA1 PRO 67 HG3 0.26 0.08 -0.09 -0.04 2.03 2.23 2b4pA1 PRO 67 HD2 -0.18 0.11 0.15 -0.04 3.68 3.72 2b4pA1 PRO 67 HD3 -0.02 0.10 0.02 -0.04 3.65 3.71 2b4pA1 ARG 68 H 0.12 0.11 0.17 -0.55 8.46 8.31 2b4pA1 ARG 68 HA 0.12 0.13 0.57 -0.75 4.34 4.40 2b4pA1 ARG 68 HB2 0.09 0.02 0.13 -0.04 1.90 2.11 2b4pA1 ARG 68 HB3 0.09 0.01 0.13 -0.04 1.80 1.99 2b4pA1 ARG 68 HG2 0.07 -0.04 0.11 -0.04 1.67 1.77 2b4pA1 ARG 68 HG3 0.06 -0.00 0.09 -0.04 1.67 1.77 2b4pA1 ARG 68 HD2 0.05 -0.03 0.03 -0.04 3.22 3.22 2b4pA1 ARG 68 HD3 0.06 0.02 0.06 -0.04 3.22 3.32 2b4pA1 ASN 69 H 0.12 0.11 0.18 -0.55 8.53 8.39 2b4pA1 ASN 69 HA 0.12 0.07 0.32 -0.75 4.76 4.51 2b4pA1 ASN 69 HB2 0.13 0.05 -0.16 -0.04 2.88 2.85 2b4pA1 ASN 69 HB3 0.11 0.14 0.15 -0.04 2.79 3.15 2b4pA1 ASN 69 HD21 0.09 -0.12 -0.06 -0.04 7.03 6.90 2b4pA1 ASN 69 HD22 0.09 0.40 -0.05 -0.04 7.74 8.14 2b4pA1 PHE 70 H 0.29 0.01 -0.29 -0.55 8.34 7.80 2b4pA1 PHE 70 HA 0.19 0.35 0.66 -0.75 4.62 5.07 2b4pA1 PHE 70 HB2 0.12 0.03 -0.02 -0.04 3.15 3.24 2b4pA1 PHE 70 HB3 0.09 -0.08 0.08 -0.04 3.06 3.11 2b4pA1 PHE 70 HD2 0.17 -0.02 -0.10 -0.04 7.28 7.29 2b4pA1 PHE 70 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 2b4pA1 PHE 70 HZ 0.00 0.01 -0.12 -0.04 7.32 7.18 2b4pA1 ARG 71 H -0.38 0.46 0.44 -0.55 8.46 8.43 2b4pA1 ARG 71 HA -0.20 0.07 0.73 -0.75 4.34 4.18 2b4pA1 ARG 71 HB2 -0.03 0.06 0.02 -0.04 1.90 1.91 2b4pA1 ARG 71 HB3 -0.01 0.13 -0.17 -0.04 1.80 1.70 2b4pA1 ARG 71 HG2 -0.01 0.14 0.04 -0.04 1.67 1.80 2b4pA1 ARG 71 HG3 -0.00 -0.14 -0.18 -0.04 1.67 1.30 2b4pA1 ARG 71 HD2 0.02 0.01 -0.51 -0.04 3.22 2.69 2b4pA1 ARG 71 HD3 0.04 0.12 -0.32 -0.04 3.22 3.02 2b4pA1 THR 72 H -0.04 0.22 0.25 -0.55 8.28 8.16 2b4pA1 THR 72 HA 0.13 0.28 1.17 -0.75 4.39 5.21 2b4pA1 THR 72 HB 0.62 0.12 0.17 -0.04 4.32 5.20 2b4pA1 THR 72 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2b4pA1 SER 73 H 0.10 0.59 0.33 -0.55 8.46 8.93 2b4pA1 SER 73 HA 0.04 0.12 0.45 -0.75 4.49 4.34 2b4pA1 SER 73 HB2 -0.03 0.08 0.21 -0.04 3.95 4.17 2b4pA1 SER 73 HB3 -0.04 0.00 0.10 -0.04 3.93 3.95 2b4pA1 ALA 74 H 0.20 -0.04 -0.50 -0.55 8.40 7.51 2b4pA1 ALA 74 HA 0.11 0.18 0.72 -0.75 4.34 4.60 2b4pA1 ALA 74 HB3 0.21 -0.00 0.03 -0.04 1.41 1.61 2b4pA1 ASP 75 H 0.08 0.30 -0.19 -0.55 8.40 8.05 2b4pA1 ASP 75 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2b4pA1 ASP 75 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 2b4pA1 ASP 75 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 2b4pA1 ALA 76 H 0.04 0.03 0.15 -0.55 8.40 8.07 2b4pA1 ALA 76 HA 0.02 0.07 0.50 -0.75 4.34 4.18 2b4pA1 ALA 76 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2b4pA1 LEU 77 H 0.01 0.05 0.13 -0.55 8.37 8.01 2b4pA1 LEU 77 HA 0.00 0.19 0.44 -0.75 4.35 4.23 2b4pA1 LEU 77 HB2 0.01 -0.06 0.06 -0.04 1.64 1.62 2b4pA1 LEU 77 HB3 0.02 0.05 -0.00 -0.04 1.64 1.67 2b4pA1 LEU 77 HG 0.02 -0.04 0.01 -0.04 1.64 1.59 2b4pA1 LEU 77 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2b4pA1 LEU 77 HD23 0.03 0.02 -0.16 -0.04 0.89 0.73 2b4pA1 ARG 78 H -0.03 0.59 0.25 -0.55 8.46 8.72 2b4pA1 ARG 78 HA -0.00 0.13 0.91 -0.75 4.34 4.63 2b4pA1 ARG 78 HB2 -0.03 0.16 0.08 -0.04 1.90 2.06 2b4pA1 ARG 78 HB3 -0.01 -0.14 0.13 -0.04 1.80 1.74 2b4pA1 ARG 78 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.52 2b4pA1 ARG 78 HG3 0.00 0.15 -0.23 -0.04 1.67 1.55 2b4pA1 ARG 78 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2b4pA1 ARG 78 HD3 0.00 -0.07 0.01 -0.04 3.22 3.11 2b4pA1 ALA 79 H -0.00 0.03 0.12 -0.55 8.40 8.00 2b4pA1 ALA 79 HA 0.02 0.12 0.40 -0.75 4.34 4.12 2b4pA1 ALA 79 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2b4pA1 PRO 80 HA 0.04 0.14 0.43 -0.51 4.44 4.53 2b4pA1 PRO 80 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.13 2b4pA1 PRO 80 HB3 0.02 0.08 0.00 -0.04 2.02 2.08 2b4pA1 PRO 80 HG2 0.01 -0.04 -0.13 -0.04 2.03 1.83 2b4pA1 PRO 80 HG3 0.03 -0.00 -0.26 -0.04 2.03 1.76 2b4pA1 PRO 80 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 2b4pA1 PRO 80 HD3 0.06 0.27 0.13 -0.04 3.65 4.07 2b4pA1 GLU 81 H 0.64 0.15 0.08 -0.55 8.60 8.92 2b4pA1 GLU 81 HA 0.05 0.12 0.56 -0.75 4.29 4.27 2b4pA1 GLU 81 HB2 0.28 -0.03 0.10 -0.04 2.09 2.40 2b4pA1 GLU 81 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.88 2b4pA1 GLU 81 HG2 0.10 0.04 0.01 -0.04 2.34 2.45 2b4pA1 GLU 81 HG3 0.31 0.11 0.03 -0.04 2.34 2.75 2b4pA1 LYS 82 H -0.06 0.19 0.16 -0.55 8.42 8.16 2b4pA1 LYS 82 HA -0.15 0.10 0.32 -0.75 4.32 3.84 2b4pA1 LYS 82 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.78 2b4pA1 LYS 82 HB3 -0.17 0.03 0.05 -0.04 1.79 1.66 2b4pA1 LYS 82 HG2 -0.08 0.04 0.05 -0.04 1.46 1.44 2b4pA1 LYS 82 HG3 -0.05 0.02 0.12 -0.04 1.46 1.50 2b4pA1 LYS 82 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 2b4pA1 LYS 82 HD3 -0.07 0.00 0.02 -0.04 1.68 1.59 2b4pA1 LYS 82 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 2b4pA1 LYS 82 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 2b4pA1 LYS 83 H -0.22 0.05 -0.27 -0.55 8.42 7.42 2b4pA1 LYS 83 HA -0.17 0.08 0.31 -0.75 4.32 3.79 2b4pA1 LYS 83 HB2 -0.32 0.05 0.06 -0.04 1.87 1.62 2b4pA1 LYS 83 HB3 -0.27 -0.04 0.07 -0.04 1.79 1.50 2b4pA1 LYS 83 HG2 -1.01 -0.08 -0.11 -0.04 1.46 0.21 2b4pA1 LYS 83 HG3 -1.74 0.06 -0.27 -0.04 1.46 -0.54 2b4pA1 LYS 83 HD2 -0.30 -0.03 -0.02 -0.04 1.69 1.31 2b4pA1 LYS 83 HD3 -0.67 0.02 -0.05 -0.04 1.68 0.94 2b4pA1 LYS 83 HE2 -0.24 0.00 -0.00 -0.04 2.99 2.71 2b4pA1 LYS 83 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.77 2b4pA1 PHE 84 H -0.28 0.33 -0.44 -0.55 8.34 7.40 2b4pA1 PHE 84 HA -0.19 0.14 0.54 -0.75 4.62 4.36 2b4pA1 PHE 84 HB2 -0.56 0.07 -0.02 -0.04 3.15 2.60 2b4pA1 PHE 84 HB3 -0.71 0.02 0.00 -0.04 3.06 2.33 2b4pA1 PHE 84 HD2 -1.06 0.05 -0.03 -0.04 7.28 6.19 2b4pA1 PHE 84 HE2 -1.10 0.05 -0.02 -0.04 7.38 6.28 2b4pA1 PHE 84 HZ -0.79 -0.04 0.00 -0.04 7.32 6.46 2b4pA1 HIS 85 H -0.18 0.44 -0.26 -0.55 8.41 7.86 2b4pA1 HIS 85 HA -0.04 0.02 0.33 -0.75 4.63 4.19 2b4pA1 HIS 85 HB2 0.02 0.10 -0.17 -0.04 3.26 3.18 2b4pA1 HIS 85 HB3 -0.01 -0.06 0.20 -0.04 3.20 3.29 2b4pA1 HIS 85 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 2b4pA1 HIS 85 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.64 2b4pA1 LEU 86 H -0.11 0.04 -0.19 -0.55 8.37 7.56 2b4pA1 LEU 86 HA -0.08 0.22 0.73 -0.75 4.35 4.48 2b4pA1 LEU 86 HB2 -0.25 -0.01 -0.13 -0.04 1.64 1.21 2b4pA1 LEU 86 HB3 -0.41 -0.05 0.03 -0.04 1.64 1.16 2b4pA1 LEU 86 HG -0.54 -0.04 -0.34 -0.04 1.64 0.68 2b4pA1 LEU 86 HD13 -1.32 -0.02 -0.08 -0.04 0.93 -0.52 2b4pA1 LEU 86 HD23 -0.95 0.03 -0.12 -0.04 0.89 -0.19 2b4pA1 ASP 87 H 0.25 0.16 0.08 -0.55 8.40 8.34 2b4pA1 ASP 87 HA 0.07 0.12 0.71 -0.75 4.63 4.78 2b4pA1 ASP 87 HB2 0.07 0.07 0.09 -0.04 2.71 2.90 2b4pA1 ASP 87 HB3 0.13 0.01 0.20 -0.04 2.70 3.01 2b4pA1 ALA 88 H 0.06 0.25 0.13 -0.55 8.40 8.29 2b4pA1 ALA 88 HA 0.09 0.14 0.35 -0.75 4.34 4.17 2b4pA1 ALA 88 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2b4pA1 ALA 89 H 0.08 -0.03 -0.30 -0.55 8.40 7.60 2b4pA1 ALA 89 HA 0.04 0.16 0.50 -0.75 4.34 4.29 2b4pA1 ALA 89 HB3 0.04 -0.02 0.01 -0.04 1.41 1.41 2b4pA1 TYR 90 H 0.20 0.20 -0.39 -0.55 8.29 7.75 2b4pA1 TYR 90 HA -0.04 -0.03 0.35 -0.75 4.56 4.08 2b4pA1 TYR 90 HB2 -0.08 -0.12 0.07 -0.04 3.06 2.90 2b4pA1 TYR 90 HB3 -0.05 0.14 0.06 -0.04 2.98 3.09 2b4pA1 TYR 90 HD2 -0.33 0.02 -0.12 -0.04 7.15 6.67 2b4pA1 TYR 90 HE2 -0.20 -0.04 -0.10 -0.04 6.85 6.47 2b4pA1 VAL 91 H -0.59 0.08 0.10 -0.55 8.24 7.27 2b4pA1 VAL 91 HA -0.18 0.27 0.86 -0.75 4.13 4.33 2b4pA1 VAL 91 HB -0.24 -0.10 0.18 -0.04 2.12 1.92 2b4pA1 VAL 91 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.76 2b4pA1 VAL 91 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.81 2b4pA1 PRO 92 HA -0.18 -0.07 0.43 -0.51 4.44 4.10 2b4pA1 PRO 92 HB2 0.05 0.08 -0.09 -0.04 2.28 2.28 2b4pA1 PRO 92 HB3 0.15 -0.00 0.08 -0.04 2.02 2.21 2b4pA1 PRO 92 HG2 0.20 0.08 -0.12 -0.04 2.03 2.15 2b4pA1 PRO 92 HG3 0.29 -0.04 -0.10 -0.04 2.03 2.14 2b4pA1 PRO 92 HD2 -0.02 0.10 0.10 -0.04 3.68 3.82 2b4pA1 PRO 92 HD3 -0.04 0.49 -0.00 -0.04 3.65 4.06 2b4pA1 SER 93 H -0.01 0.00 0.19 -0.55 8.46 8.10 2b4pA1 SER 93 HA -0.04 0.11 0.61 -0.75 4.49 4.42 2b4pA1 SER 93 HB2 -0.01 0.05 0.16 -0.04 3.95 4.10 2b4pA1 SER 93 HB3 0.02 -0.03 0.19 -0.04 3.93 4.06 2b4pA1 ARG 94 H -0.01 0.14 0.15 -0.55 8.46 8.19 2b4pA1 ARG 94 HA 0.01 0.28 0.73 -0.75 4.34 4.61 2b4pA1 ARG 94 HB2 0.00 -0.04 0.08 -0.04 1.90 1.90 2b4pA1 ARG 94 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 2b4pA1 ARG 94 HG2 0.01 0.08 -0.07 -0.04 1.67 1.64 2b4pA1 ARG 94 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.63 2b4pA1 ARG 94 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2b4pA1 ARG 94 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 2b4pA1 GLU 95 H 0.00 -0.00 -0.27 -0.55 8.60 7.78 2b4pA1 GLU 95 HA 0.00 -0.03 0.39 -0.75 4.29 3.90 2b4pA1 GLU 95 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2b4pA1 GLU 95 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2b4pA1 GLU 95 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 2b4pA1 GLU 95 HG3 0.01 0.08 -0.29 -0.04 2.34 2.09 2b4pA1 GLY 96 H -0.00 0.07 0.21 -0.55 8.43 8.17 2b4pA1 GLY 96 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 2b4pA1 GLY 96 HA3 -0.01 0.21 0.50 -0.51 4.01 4.20 2b4pA1 MET 97 H -0.00 0.60 -0.19 -0.55 8.47 8.33 2b4pA1 MET 97 HA -0.03 0.08 0.44 -0.75 4.52 4.25 2b4pA1 MET 97 HB2 0.01 -0.00 0.16 -0.04 2.15 2.27 2b4pA1 MET 97 HB3 0.01 0.26 0.10 -0.04 2.03 2.37 2b4pA1 MET 97 HG2 0.01 -0.03 -0.04 -0.04 2.63 2.52 2b4pA1 MET 97 HG3 0.01 0.01 -0.13 -0.04 2.56 2.41 2b4pA1 MET 97 HE3 0.02 0.04 -0.04 -0.04 2.10 2.08 2b4pA1 ASP 98 H -0.00 0.03 -0.08 -0.55 8.40 7.80 2b4pA1 ASP 98 HA 0.05 0.13 0.39 -0.75 4.63 4.45 2b4pA1 ASP 98 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 2b4pA1 ASP 98 HB3 0.05 0.05 0.02 -0.04 2.70 2.78 2b4pA1 ALA 99 H -0.10 0.11 -0.47 -0.55 8.40 7.39 2b4pA1 ALA 99 HA -0.52 0.22 0.85 -0.75 4.34 4.14 2b4pA1 ALA 99 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.28 2b4pA1 LEU 100 H -0.20 0.25 -0.25 -0.55 8.37 7.62 2b4pA1 LEU 100 HA -0.16 0.08 0.39 -0.75 4.35 3.90 2b4pA1 LEU 100 HB2 -0.08 0.09 0.13 -0.04 1.64 1.73 2b4pA1 LEU 100 HB3 -0.13 -0.02 0.15 -0.04 1.64 1.60 2b4pA1 LEU 100 HG -0.09 -0.07 -0.20 -0.04 1.64 1.24 2b4pA1 LEU 100 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 2b4pA1 LEU 100 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2b4pA1 HIS 101 H -0.31 0.11 -0.16 -0.55 8.41 7.51 2b4pA1 HIS 101 HA -1.43 -0.05 0.27 -0.75 4.63 2.67 2b4pA1 HIS 101 HB2 -0.27 0.30 -0.05 -0.04 3.26 3.20 2b4pA1 HIS 101 HB3 -0.35 -0.08 0.12 -0.04 3.20 2.84 2b4pA1 HIS 101 HD2 0.11 -0.05 -0.04 -0.04 6.97 6.96 2b4pA1 HIS 101 HE1 0.06 -0.09 0.02 -0.04 7.75 7.69 2b4pA1 ILE 102 H -0.61 0.04 0.09 -0.55 8.25 7.22 2b4pA1 ILE 102 HA -0.66 0.26 0.96 -0.75 4.18 3.99 2b4pA1 ILE 102 HB 0.17 0.01 0.16 -0.04 1.89 2.18 2b4pA1 ILE 102 HG12 -0.10 -0.04 -0.12 -0.04 1.49 1.19 2b4pA1 ILE 102 HG13 -0.01 -0.08 -0.23 -0.04 1.21 0.84 2b4pA1 ILE 102 HG23 -0.00 0.05 -0.17 -0.04 0.93 0.76 2b4pA1 ILE 102 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2b4pA1 SER 103 H 0.18 0.63 0.49 -0.55 8.46 9.22 2b4pA1 SER 103 HA 0.16 0.13 0.82 -0.75 4.49 4.84 2b4pA1 SER 103 HB2 0.27 0.08 0.20 -0.04 3.95 4.46 2b4pA1 SER 103 HB3 0.58 -0.06 0.04 -0.04 3.93 4.45 2b4pA1 GLY 104 H 0.01 0.59 0.44 -0.55 8.43 8.93 2b4pA1 GLY 104 HA2 -0.11 0.38 0.89 -0.51 4.01 4.66 2b4pA1 GLY 104 HA3 0.06 -0.06 0.32 -0.51 4.01 3.82 2b4pA1 SER 105 H 0.13 0.31 0.35 -0.55 8.46 8.71 2b4pA1 SER 105 HA 0.25 0.28 0.25 -0.75 4.49 4.51 2b4pA1 SER 105 HB2 0.44 -0.06 -0.02 -0.04 3.95 4.28 2b4pA1 SER 105 HB3 0.73 0.07 -0.24 -0.04 3.93 4.44 2b4pA1 SER 106 H 0.22 0.48 0.05 -0.55 8.46 8.66 2b4pA1 SER 106 HA 0.12 -0.26 0.05 -0.75 4.49 3.65 2b4pA1 SER 106 HB2 0.06 0.14 0.22 -0.04 3.95 4.32 2b4pA1 SER 106 HB3 0.10 0.20 -0.09 -0.04 3.93 4.10 2b4pA1 ALA 107 H -0.02 0.46 0.21 -0.55 8.40 8.51 2b4pA1 ALA 107 HA -0.68 0.07 0.47 -0.75 4.34 3.45 2b4pA1 ALA 107 HB3 -0.19 0.00 0.10 -0.04 1.41 1.28 2b4pA1 PHE 108 H -0.88 0.21 0.13 -0.55 8.34 7.24 2b4pA1 PHE 108 HA 0.03 0.09 0.77 -0.75 4.62 4.76 2b4pA1 PHE 108 HB2 0.01 0.02 -0.08 -0.04 3.15 3.06 2b4pA1 PHE 108 HB3 0.01 0.09 -0.25 -0.04 3.06 2.87 2b4pA1 PHE 108 HD2 0.05 0.11 -0.31 -0.04 7.28 7.10 2b4pA1 PHE 108 HE2 -0.08 0.01 -0.16 -0.04 7.38 7.11 2b4pA1 PHE 108 HZ -0.14 -0.02 -0.13 -0.04 7.32 6.98 2b4pA1 THR 109 H 0.19 0.09 0.10 -0.55 8.28 8.11 2b4pA1 THR 109 HA 0.28 0.24 0.74 -0.75 4.39 4.90 2b4pA1 THR 109 HB 0.08 0.15 0.19 -0.04 4.32 4.70 2b4pA1 THR 109 HG23 0.07 0.02 0.03 -0.04 1.22 1.30 2b4pA1 PRO 110 HA -0.09 0.10 0.40 -0.51 4.44 4.34 2b4pA1 PRO 110 HB2 -0.09 0.03 0.06 -0.04 2.28 2.25 2b4pA1 PRO 110 HB3 -0.18 0.06 0.05 -0.04 2.02 1.91 2b4pA1 PRO 110 HG2 -0.17 0.01 0.05 -0.04 2.03 1.87 2b4pA1 PRO 110 HG3 -0.64 -0.00 -0.02 -0.04 2.03 1.33 2b4pA1 PRO 110 HD2 0.04 0.19 0.27 -0.04 3.68 4.13 2b4pA1 PRO 110 HD3 0.21 0.17 0.20 -0.04 3.65 4.19 2b4pA1 ALA 111 H -0.01 0.15 -0.16 -0.55 8.40 7.83 2b4pA1 ALA 111 HA -0.06 0.11 0.39 -0.75 4.34 4.03 2b4pA1 ALA 111 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2b4pA1 GLN 112 H 0.01 -0.00 -0.30 -0.55 8.47 7.63 2b4pA1 GLN 112 HA -0.07 0.34 0.49 -0.75 4.36 4.37 2b4pA1 GLN 112 HB2 0.11 -0.10 0.06 -0.04 2.15 2.19 2b4pA1 GLN 112 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 2b4pA1 GLN 112 HG2 0.00 0.26 -0.38 -0.04 2.40 2.24 2b4pA1 GLN 112 HG3 0.03 -0.08 -0.05 -0.04 2.39 2.25 2b4pA1 GLN 112 HE21 0.05 -0.23 -0.09 -0.04 6.97 6.66 2b4pA1 GLN 112 HE22 0.03 0.60 -0.21 -0.04 7.69 8.07 2b4pA1 LEU 113 H -0.12 0.42 -0.27 -0.55 8.37 7.86 2b4pA1 LEU 113 HA -0.54 0.03 0.37 -0.75 4.35 3.45 2b4pA1 LEU 113 HB2 -0.63 -0.03 -0.03 -0.04 1.64 0.91 2b4pA1 LEU 113 HB3 -0.25 0.15 0.02 -0.04 1.64 1.52 2b4pA1 LEU 113 HG -0.31 0.04 -0.15 -0.04 1.64 1.18 2b4pA1 LEU 113 HD13 -1.10 -0.01 -0.06 -0.04 0.93 -0.28 2b4pA1 LEU 113 HD23 -0.13 0.02 -0.18 -0.04 0.89 0.55 2b4pA1 LYS 114 H -0.15 0.39 -0.24 -0.55 8.42 7.87 2b4pA1 LYS 114 HA -0.14 0.09 0.49 -0.75 4.32 4.00 2b4pA1 LYS 114 HB2 -0.10 0.13 0.17 -0.04 1.87 2.02 2b4pA1 LYS 114 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.65 2b4pA1 LYS 114 HG2 -0.10 0.03 0.03 -0.04 1.46 1.38 2b4pA1 LYS 114 HG3 -0.11 0.13 0.04 -0.04 1.46 1.47 2b4pA1 LYS 114 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.48 2b4pA1 LYS 114 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 2b4pA1 LYS 114 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 2b4pA1 LYS 114 HE3 -0.08 0.17 -0.11 -0.04 2.99 2.93 2b4pA1 ASN 115 H -0.14 0.40 -0.20 -0.55 8.53 8.04 2b4pA1 ASN 115 HA -0.13 0.02 0.49 -0.75 4.76 4.38 2b4pA1 ASN 115 HB2 -0.16 0.20 0.21 -0.04 2.88 3.09 2b4pA1 ASN 115 HB3 -0.15 -0.10 0.01 -0.04 2.79 2.50 2b4pA1 ASN 115 HD21 -0.06 -0.14 -0.00 -0.04 7.03 6.79 2b4pA1 ASN 115 HD22 -0.08 0.61 0.18 -0.04 7.74 8.41 2b4pA1 VAL 116 H -0.26 0.48 -0.16 -0.55 8.24 7.74 2b4pA1 VAL 116 HA -0.44 0.00 0.45 -0.75 4.13 3.39 2b4pA1 VAL 116 HB -0.38 0.12 0.17 -0.04 2.12 1.98 2b4pA1 VAL 116 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.30 2b4pA1 VAL 116 HG23 -0.42 0.03 0.00 -0.04 0.95 0.52 2b4pA1 ALA 117 H -0.23 0.68 -0.07 -0.55 8.40 8.24 2b4pA1 ALA 117 HA -0.17 -0.03 0.30 -0.75 4.34 3.69 2b4pA1 ALA 117 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2b4pA1 ALA 118 H -0.15 0.48 -0.26 -0.55 8.40 7.92 2b4pA1 ALA 118 HA -0.11 0.04 0.44 -0.75 4.34 3.96 2b4pA1 ALA 118 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2b4pA1 LYS 119 H -0.16 0.48 -0.20 -0.55 8.42 7.98 2b4pA1 LYS 119 HA -0.09 0.01 0.44 -0.75 4.32 3.93 2b4pA1 LYS 119 HB2 -0.16 0.11 0.16 -0.04 1.87 1.94 2b4pA1 LYS 119 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2b4pA1 LYS 119 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.28 2b4pA1 LYS 119 HG3 -0.17 0.23 0.07 -0.04 1.46 1.55 2b4pA1 LYS 119 HD2 -0.18 -0.06 -0.06 -0.04 1.69 1.35 2b4pA1 LYS 119 HD3 -0.39 -0.00 -0.05 -0.04 1.68 1.19 2b4pA1 LYS 119 HE2 0.09 0.02 -0.04 -0.04 2.99 3.01 2b4pA1 LYS 119 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2b4pA1 LEU 120 H -0.19 0.60 -0.14 -0.55 8.37 8.10 2b4pA1 LEU 120 HA -0.46 0.01 0.41 -0.75 4.35 3.55 2b4pA1 LEU 120 HB2 -0.31 0.12 0.03 -0.04 1.64 1.44 2b4pA1 LEU 120 HB3 -0.82 -0.04 -0.06 -0.04 1.64 0.67 2b4pA1 LEU 120 HG -0.10 0.18 -0.04 -0.04 1.64 1.64 2b4pA1 LEU 120 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.57 2b4pA1 LEU 120 HD23 -0.28 -0.02 -0.14 -0.04 0.89 0.41 2b4pA1 ARG 121 H -0.18 0.48 -0.22 -0.55 8.46 7.99 2b4pA1 ARG 121 HA -0.16 0.13 0.47 -0.75 4.34 4.02 2b4pA1 ARG 121 HB2 -0.12 0.07 0.13 -0.04 1.90 1.94 2b4pA1 ARG 121 HB3 -0.11 0.05 0.11 -0.04 1.80 1.82 2b4pA1 ARG 121 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.51 2b4pA1 ARG 121 HG3 -0.07 -0.05 -0.02 -0.04 1.67 1.49 2b4pA1 ARG 121 HD2 -0.06 -0.10 0.11 -0.04 3.22 3.13 2b4pA1 ARG 121 HD3 -0.09 0.27 0.27 -0.04 3.22 3.64 2b4pA1 GLU 122 H -0.14 0.32 -0.55 -0.55 8.60 7.69 2b4pA1 GLU 122 HA -0.07 0.05 0.54 -0.75 4.29 4.06 2b4pA1 GLU 122 HB2 -0.07 0.17 0.07 -0.04 2.09 2.22 2b4pA1 GLU 122 HB3 -0.04 -0.10 0.11 -0.04 1.99 1.91 2b4pA1 GLU 122 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.19 2b4pA1 GLU 122 HG3 -0.08 0.30 0.10 -0.04 2.34 2.63 2b4pA1 LYS 123 H -0.21 0.44 -0.40 -0.55 8.42 7.69 2b4pA1 LYS 123 HA -0.03 0.11 0.79 -0.75 4.32 4.43 2b4pA1 LYS 123 HB2 -0.56 0.14 0.08 -0.04 1.87 1.48 2b4pA1 LYS 123 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 2b4pA1 LYS 123 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.29 2b4pA1 LYS 123 HG3 -0.14 0.15 -0.05 -0.04 1.46 1.38 2b4pA1 LYS 123 HD2 -0.26 -0.00 -0.05 -0.04 1.69 1.34 2b4pA1 LYS 123 HD3 0.17 -0.06 -0.02 -0.04 1.68 1.73 2b4pA1 LYS 123 HE2 0.05 0.05 -0.09 -0.04 2.99 2.96 2b4pA1 LYS 123 HE3 0.14 -0.11 -0.07 -0.04 2.99 2.90 2b4pA1 THR 124 H -0.15 0.36 -0.04 -0.55 8.28 7.91 2b4pA1 THR 124 HA -0.02 0.09 0.72 -0.75 4.39 4.42 2b4pA1 THR 124 HB 0.09 0.07 -0.25 -0.04 4.32 4.19 2b4pA1 THR 124 HG23 -0.12 0.07 -0.18 -0.04 1.22 0.95 2b4pA1 ALA 125 H -0.01 0.12 0.14 -0.55 8.40 8.10 2b4pA1 ALA 125 HA -0.03 0.24 0.87 -0.75 4.34 4.67 2b4pA1 ALA 125 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.42 2b4pA1 GLY 126 H 0.02 0.04 -0.07 -0.55 8.43 7.87 2b4pA1 GLY 126 HA2 0.03 0.07 0.67 -0.51 4.01 4.27 2b4pA1 GLY 126 HA3 0.06 0.30 0.26 -0.51 4.01 4.12 2b4pA1 PRO 127 HA -0.01 0.09 0.52 -0.51 4.44 4.53 2b4pA1 PRO 127 HB2 -0.14 0.00 -0.05 -0.04 2.28 2.06 2b4pA1 PRO 127 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2b4pA1 PRO 127 HG2 0.26 -0.01 0.08 -0.04 2.03 2.33 2b4pA1 PRO 127 HG3 0.13 0.02 0.05 -0.04 2.03 2.19 2b4pA1 PRO 127 HD2 0.08 0.05 -0.04 -0.04 3.68 3.74 2b4pA1 PRO 127 HD3 0.04 0.11 0.10 -0.04 3.65 3.87 2b4pA1 ILE 128 H -0.03 0.21 0.21 -0.55 8.25 8.09 2b4pA1 ILE 128 HA 0.28 0.25 0.95 -0.75 4.18 4.90 2b4pA1 ILE 128 HB -0.01 0.02 0.12 -0.04 1.89 1.98 2b4pA1 ILE 128 HG12 -0.02 0.00 -0.17 -0.04 1.49 1.26 2b4pA1 ILE 128 HG13 -0.00 0.12 -0.17 -0.04 1.21 1.12 2b4pA1 ILE 128 HG23 0.07 -0.02 -0.22 -0.04 0.93 0.73 2b4pA1 ILE 128 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.54 2b4pA1 TYR 129 H 0.46 0.79 0.32 -0.55 8.29 9.30 2b4pA1 TYR 129 HA 0.15 0.12 0.92 -0.75 4.56 4.99 2b4pA1 TYR 129 HB2 0.16 0.05 0.08 -0.04 3.06 3.31 2b4pA1 TYR 129 HB3 0.18 -0.04 -0.28 -0.04 2.98 2.80 2b4pA1 TYR 129 HD2 0.19 0.08 -0.26 -0.04 7.15 7.12 2b4pA1 TYR 129 HE2 0.12 0.01 -0.10 -0.04 6.85 6.84 2b4pA1 ASP 130 H 0.23 0.92 0.24 -0.55 8.40 9.23 2b4pA1 ASP 130 HA 0.31 0.22 0.83 -0.75 4.63 5.24 2b4pA1 ASP 130 HB2 0.22 0.03 0.02 -0.04 2.71 2.95 2b4pA1 ASP 130 HB3 0.33 0.05 0.18 -0.04 2.70 3.21 2b4pA1 VAL 131 H 0.11 0.77 0.08 -0.55 8.24 8.64 2b4pA1 VAL 131 HA -0.08 0.26 0.95 -0.75 4.13 4.51 2b4pA1 VAL 131 HB -0.26 -0.07 0.05 -0.04 2.12 1.80 2b4pA1 VAL 131 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.68 2b4pA1 VAL 131 HG23 -0.13 0.03 -0.22 -0.04 0.95 0.60 2b4pA1 ASP 132 H -0.27 0.49 0.18 -0.55 8.40 8.26 2b4pA1 ASP 132 HA -0.49 0.10 0.60 -0.75 4.63 4.09 2b4pA1 ASP 132 HB2 0.22 0.05 -0.00 -0.04 2.71 2.93 2b4pA1 ASP 132 HB3 -0.19 -0.04 0.16 -0.04 2.70 2.59 2b4pA1 LEU 133 H -0.44 0.56 0.36 -0.55 8.37 8.31 2b4pA1 LEU 133 HA -0.34 0.30 0.78 -0.75 4.35 4.33 2b4pA1 LEU 133 HB2 -0.25 -0.08 0.07 -0.04 1.64 1.33 2b4pA1 LEU 133 HB3 -0.38 -0.08 0.16 -0.04 1.64 1.30 2b4pA1 LEU 133 HG -0.24 0.19 0.03 -0.04 1.64 1.58 2b4pA1 LEU 133 HD13 -0.19 -0.03 -0.22 -0.04 0.93 0.45 2b4pA1 LEU 133 HD23 -0.91 0.01 -0.15 -0.04 0.89 -0.21 2b4pA1 ARG 134 H -0.17 0.10 -0.27 -0.55 8.46 7.56 2b4pA1 ARG 134 HA -0.11 0.10 0.70 -0.75 4.34 4.28 2b4pA1 ARG 134 HB2 -0.22 0.07 0.04 -0.04 1.90 1.75 2b4pA1 ARG 134 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.56 2b4pA1 ARG 134 HG2 -0.17 -0.17 -0.10 -0.04 1.67 1.19 2b4pA1 ARG 134 HG3 -0.29 0.02 -0.03 -0.04 1.67 1.33 2b4pA1 ARG 134 HD2 -0.13 0.15 -0.31 -0.04 3.22 2.89 2b4pA1 ARG 134 HD3 -0.78 0.04 -0.12 -0.04 3.22 2.33 2b4pA1 GLN 135 H -0.05 0.43 0.22 -0.55 8.47 8.52 2b4pA1 GLN 135 HA -0.02 0.04 0.43 -0.75 4.36 4.06 2b4pA1 GLN 135 HB2 -0.06 -0.03 -0.82 -0.04 2.15 1.20 2b4pA1 GLN 135 HB3 -0.04 -0.08 -0.18 -0.04 2.02 1.68 2b4pA1 GLN 135 HG2 -0.02 -0.06 -0.30 -0.04 2.40 1.98 2b4pA1 GLN 135 HG3 -0.04 0.01 -0.11 -0.04 2.39 2.21 2b4pA1 GLN 135 HE21 -0.11 -0.15 -0.02 -0.04 6.97 6.65 2b4pA1 GLN 135 HE22 -0.06 0.08 -0.06 -0.04 7.69 7.60 2b4pA1 GLU 136 H 0.03 -0.02 -0.05 -0.55 8.60 8.01 2b4pA1 GLU 136 HA 0.08 -0.01 0.34 -0.75 4.29 3.94 2b4pA1 GLU 136 HB2 0.10 0.14 0.02 -0.04 2.09 2.31 2b4pA1 GLU 136 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 2b4pA1 GLU 136 HG2 0.08 0.04 -0.20 -0.04 2.34 2.21 2b4pA1 GLU 136 HG3 0.07 0.02 -0.08 -0.04 2.34 2.31 2b4pA1 SER 137 H 0.14 0.09 0.16 -0.55 8.46 8.29 2b4pA1 SER 137 HA 0.10 0.12 0.56 -0.75 4.49 4.51 2b4pA1 SER 137 HB2 0.15 -0.06 0.16 -0.04 3.95 4.15 2b4pA1 SER 137 HB3 0.10 0.03 0.03 -0.04 3.93 4.05 2b4pA1 HIS 138 H -0.11 0.25 0.28 -0.55 8.41 8.29 2b4pA1 HIS 138 HA 0.23 0.13 0.83 -0.75 4.63 5.07 2b4pA1 HIS 138 HB2 -0.02 0.12 0.15 -0.04 3.26 3.46 2b4pA1 HIS 138 HB3 0.07 -0.04 -0.20 -0.04 3.20 2.99 2b4pA1 HIS 138 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 2b4pA1 HIS 138 HE1 0.06 0.10 -0.03 -0.04 7.75 7.83 2b4pA1 GLY 139 H -0.04 0.68 0.36 -0.55 8.43 8.88 2b4pA1 GLY 139 HA2 -0.09 -0.07 0.42 -0.51 4.01 3.76 2b4pA1 GLY 139 HA3 -0.07 0.08 0.49 -0.51 4.01 4.01 2b4pA1 TYR 140 H 0.06 0.53 0.27 -0.55 8.29 8.59 2b4pA1 TYR 140 HA -0.08 0.38 0.88 -0.75 4.56 4.99 2b4pA1 TYR 140 HB2 -0.05 -0.07 -0.01 -0.04 3.06 2.90 2b4pA1 TYR 140 HB3 -0.04 -0.07 -0.27 -0.04 2.98 2.55 2b4pA1 TYR 140 HD2 0.00 0.06 -0.44 -0.04 7.15 6.73 2b4pA1 TYR 140 HE2 0.09 0.03 -0.08 -0.04 6.85 6.85 2b4pA1 LEU 141 H -0.11 0.67 0.17 -0.55 8.37 8.54 2b4pA1 LEU 141 HA -0.14 0.24 0.98 -0.75 4.35 4.68 2b4pA1 LEU 141 HB2 -0.28 0.04 0.10 -0.04 1.64 1.46 2b4pA1 LEU 141 HB3 -0.20 0.01 -0.01 -0.04 1.64 1.40 2b4pA1 LEU 141 HG -0.35 0.04 -0.05 -0.04 1.64 1.25 2b4pA1 LEU 141 HD13 -0.41 0.01 -0.17 -0.04 0.93 0.31 2b4pA1 LEU 141 HD23 -1.00 0.00 -0.12 -0.04 0.89 -0.27 2b4pA1 ASP 142 H -0.06 0.78 0.27 -0.55 8.40 8.84 2b4pA1 ASP 142 HA -0.03 0.01 0.33 -0.75 4.63 4.19 2b4pA1 ASP 142 HB2 -0.04 0.18 -0.04 -0.04 2.71 2.77 2b4pA1 ASP 142 HB3 -0.02 0.05 0.23 -0.04 2.70 2.92 2b4pA1 GLY 143 H 0.02 0.06 -0.50 -0.55 8.43 7.46 2b4pA1 GLY 143 HA2 0.04 -0.03 0.17 -0.51 4.01 3.67 2b4pA1 GLY 143 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 2b4pA1 ILE 144 H 0.02 0.52 -0.61 -0.55 8.25 7.62 2b4pA1 ILE 144 HA 0.06 0.18 0.69 -0.75 4.18 4.35 2b4pA1 ILE 144 HB -0.05 0.00 0.09 -0.04 1.89 1.90 2b4pA1 ILE 144 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 2b4pA1 ILE 144 HG13 -0.00 0.12 -0.11 -0.04 1.21 1.18 2b4pA1 ILE 144 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 2b4pA1 ILE 144 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 2b4pA1 PRO 145 HA -0.51 0.26 0.73 -0.51 4.44 4.40 2b4pA1 PRO 145 HB2 -0.17 -0.07 -0.01 -0.04 2.28 2.00 2b4pA1 PRO 145 HB3 0.01 0.19 0.11 -0.04 2.02 2.29 2b4pA1 PRO 145 HG2 -0.02 -0.22 0.18 -0.04 2.03 1.93 2b4pA1 PRO 145 HG3 0.06 -0.02 -0.18 -0.04 2.03 1.85 2b4pA1 PRO 145 HD2 0.04 0.13 0.26 -0.04 3.68 4.08 2b4pA1 PRO 145 HD3 0.16 0.18 0.28 -0.04 3.65 4.23 2b4pA1 VAL 146 H -0.26 0.59 0.41 -0.55 8.24 8.43 2b4pA1 VAL 146 HA 0.01 0.25 1.02 -0.75 4.13 4.66 2b4pA1 VAL 146 HB 0.21 -0.01 -0.06 -0.04 2.12 2.21 2b4pA1 VAL 146 HG13 -0.10 0.02 -0.40 -0.04 0.97 0.45 2b4pA1 VAL 146 HG23 -0.41 -0.01 -0.22 -0.04 0.95 0.27 2b4pA1 SER 147 H 0.26 0.49 0.31 -0.55 8.46 8.97 2b4pA1 SER 147 HA 0.43 0.19 0.95 -0.75 4.49 5.31 2b4pA1 SER 147 HB2 0.19 0.06 -0.08 -0.04 3.95 4.08 2b4pA1 SER 147 HB3 0.14 -0.01 -0.14 -0.04 3.93 3.88 2b4pA1 TRP 148 H 0.36 0.60 0.21 -0.55 7.97 8.59 2b4pA1 TRP 148 HA -0.47 0.18 0.72 -0.75 4.62 4.30 2b4pA1 TRP 148 HB2 -0.73 0.02 0.04 -0.04 3.23 2.52 2b4pA1 TRP 148 HB3 -0.23 -0.09 0.20 -0.04 3.23 3.08 2b4pA1 TRP 148 HD1 -0.18 -0.06 -0.04 -0.04 7.22 6.91 2b4pA1 TRP 148 HE1 -0.14 0.11 -0.11 -0.04 10.20 10.01 2b4pA1 TRP 148 HE3 -2.03 -0.02 -0.28 -0.04 7.59 5.22 2b4pA1 TRP 148 HZ2 -0.13 0.11 -0.22 -0.04 7.44 7.17 2b4pA1 TRP 148 HZ3 -0.81 -0.03 -0.19 -0.04 7.13 6.06 2b4pA1 TRP 148 HH2 -0.16 0.08 -0.20 -0.04 7.19 6.87 2b4pA1 TYR 149 H -0.46 0.76 0.49 -0.55 8.29 8.53 2b4pA1 TYR 149 HA -0.25 0.00 0.67 -0.75 4.56 4.23 2b4pA1 TYR 149 HB2 -0.24 0.01 0.07 -0.04 3.06 2.86 2b4pA1 TYR 149 HB3 -0.59 0.04 0.16 -0.04 2.98 2.55 2b4pA1 TYR 149 HD2 -0.40 -0.03 -0.12 -0.04 7.15 6.56 2b4pA1 TYR 149 HE2 0.07 0.05 -0.06 -0.04 6.85 6.87 2b4pA1 GLY 150 H -0.66 0.07 0.24 -0.55 8.43 7.53 2b4pA1 GLY 150 HA2 -0.23 0.25 0.71 -0.51 4.01 4.23 2b4pA1 GLY 150 HA3 -0.20 0.25 0.00 -0.51 4.01 3.56 2b4pA1 GLU 151 H 0.08 0.27 0.03 -0.55 8.60 8.44 2b4pA1 GLU 151 HA -0.04 0.05 0.43 -0.75 4.29 3.98 2b4pA1 GLU 151 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 2b4pA1 GLU 151 HB3 0.12 0.06 0.14 -0.04 1.99 2.27 2b4pA1 GLU 151 HG2 -0.11 -0.03 -0.04 -0.04 2.34 2.12 2b4pA1 GLU 151 HG3 -0.02 0.00 0.10 -0.04 2.34 2.37 2b4pA1 ARG 152 H -0.13 0.18 0.20 -0.55 8.46 8.16 2b4pA1 ARG 152 HA -0.27 0.01 0.32 -0.75 4.34 3.65 2b4pA1 ARG 152 HB2 -1.42 0.23 0.02 -0.04 1.90 0.69 2b4pA1 ARG 152 HB3 -2.05 -0.01 0.12 -0.04 1.80 -0.18 2b4pA1 ARG 152 HG2 -1.35 -0.02 -0.00 -0.04 1.67 0.26 2b4pA1 ARG 152 HG3 -0.77 -0.01 -0.24 -0.04 1.67 0.61 2b4pA1 ARG 152 HD2 -2.56 0.04 -0.09 -0.04 3.22 0.58 2b4pA1 ARG 152 HD3 -3.87 -0.02 -0.05 -0.04 3.22 -0.77 2b4pA1 ASP 153 H -0.55 0.54 -0.35 -0.55 8.40 7.50 2b4pA1 ASP 153 HA -0.39 -0.04 0.37 -0.75 4.63 3.81 2b4pA1 ASP 153 HB2 0.27 -0.03 -0.15 -0.04 2.71 2.76 2b4pA1 ASP 153 HB3 0.16 0.11 0.35 -0.04 2.70 3.28 2b4pA1 TRP 154 H -0.03 0.53 -0.31 -0.55 7.97 7.60 2b4pA1 TRP 154 HA -0.13 0.07 0.77 -0.75 4.62 4.57 2b4pA1 TRP 154 HB2 -0.35 0.24 0.06 -0.04 3.23 3.13 2b4pA1 TRP 154 HB3 -0.28 -0.07 0.15 -0.04 3.23 2.98 2b4pA1 TRP 154 HD1 -0.11 0.01 -0.43 -0.04 7.22 6.64 2b4pA1 TRP 154 HE1 -0.03 0.45 0.02 -0.04 10.20 10.60 2b4pA1 TRP 154 HE3 -1.98 0.03 -0.10 -0.04 7.59 5.49 2b4pA1 TRP 154 HZ2 -0.36 0.00 -0.08 -0.04 7.44 6.95 2b4pA1 TRP 154 HZ3 -0.64 -0.02 -0.06 -0.04 7.13 6.36 2b4pA1 TRP 154 HH2 -0.28 -0.02 -0.05 -0.04 7.19 6.79 2b4pA1 ALA 155 H 0.00 0.06 -0.25 -0.55 8.40 7.66 2b4pA1 ALA 155 HA 0.06 0.32 0.38 -0.75 4.34 4.35 2b4pA1 ALA 155 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 2b4pA1 ASN 156 H 0.04 0.01 -0.40 -0.55 8.53 7.63 2b4pA1 ASN 156 HA 0.03 0.30 0.91 -0.75 4.76 5.25 2b4pA1 ASN 156 HB2 0.01 -0.07 -0.21 -0.04 2.88 2.57 2b4pA1 ASN 156 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.80 2b4pA1 ASN 156 HD21 0.05 -0.05 0.05 -0.04 7.03 7.04 2b4pA1 ASN 156 HD22 0.04 0.59 0.09 -0.04 7.74 8.42 2b4pA1 LEU 157 H -0.02 0.47 -0.31 -0.55 8.37 7.96 2b4pA1 LEU 157 HA -0.23 -0.07 0.34 -0.75 4.35 3.65 2b4pA1 LEU 157 HB2 -0.33 -0.01 0.11 -0.04 1.64 1.36 2b4pA1 LEU 157 HB3 -0.08 0.05 0.05 -0.04 1.64 1.62 2b4pA1 LEU 157 HG -0.27 0.06 -0.25 -0.04 1.64 1.15 2b4pA1 LEU 157 HD13 -0.85 -0.02 -0.02 -0.04 0.93 -0.01 2b4pA1 LEU 157 HD23 -0.45 0.01 -0.21 -0.04 0.89 0.20 2b4pA1 GLY 158 H -0.15 0.07 0.14 -0.55 8.43 7.94 2b4pA1 GLY 158 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.76 2b4pA1 GLY 158 HA3 -0.05 0.13 0.45 -0.51 4.01 4.03 2b4pA1 LYS 159 H -0.04 0.43 -0.48 -0.55 8.42 7.78 2b4pA1 LYS 159 HA -0.01 0.06 0.53 -0.75 4.32 4.15 2b4pA1 LYS 159 HB2 -0.02 0.10 0.04 -0.04 1.87 1.94 2b4pA1 LYS 159 HB3 -0.01 -0.13 0.00 -0.04 1.79 1.61 2b4pA1 LYS 159 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2b4pA1 LYS 159 HG3 -0.00 0.13 -0.16 -0.04 1.46 1.39 2b4pA1 LYS 159 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 2b4pA1 LYS 159 HD3 -0.02 -0.07 -0.24 -0.04 1.68 1.32 2b4pA1 LYS 159 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2b4pA1 LYS 159 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2b4pA1 SER 160 H 0.01 0.08 0.19 -0.55 8.46 8.20 2b4pA1 SER 160 HA 0.00 0.19 0.63 -0.75 4.49 4.56 2b4pA1 SER 160 HB2 0.04 -0.00 0.19 -0.04 3.95 4.13 2b4pA1 SER 160 HB3 0.03 0.16 0.17 -0.04 3.93 4.25 2b4pA1 GLN 161 H 0.01 0.20 0.16 -0.55 8.47 8.30 2b4pA1 GLN 161 HA -0.02 0.15 0.43 -0.75 4.36 4.17 2b4pA1 GLN 161 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 2b4pA1 GLN 161 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2b4pA1 GLN 161 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.23 2b4pA1 GLN 161 HG3 -0.05 -0.00 0.07 -0.04 2.39 2.36 2b4pA1 GLN 161 HE21 -0.29 0.51 -0.04 -0.04 6.97 7.12 2b4pA1 GLN 161 HE22 -0.13 -0.04 -0.05 -0.04 7.69 7.43 2b4pA1 HIS 162 H 0.11 0.08 -0.15 -0.55 8.41 7.90 2b4pA1 HIS 162 HA -0.03 0.12 0.42 -0.75 4.63 4.39 2b4pA1 HIS 162 HB2 -0.01 0.06 0.09 -0.04 3.26 3.36 2b4pA1 HIS 162 HB3 -0.01 -0.07 0.08 -0.04 3.20 3.16 2b4pA1 HIS 162 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 2b4pA1 HIS 162 HE1 0.00 0.04 -0.05 -0.04 7.75 7.70 2b4pA1 GLU 163 H 0.05 0.04 -0.26 -0.55 8.60 7.87 2b4pA1 GLU 163 HA -0.16 0.09 0.42 -0.75 4.29 3.89 2b4pA1 GLU 163 HB2 0.00 -0.02 0.16 -0.04 2.09 2.20 2b4pA1 GLU 163 HB3 -0.02 0.07 0.00 -0.04 1.99 2.01 2b4pA1 GLU 163 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 2b4pA1 GLU 163 HG3 0.12 -0.07 0.04 -0.04 2.34 2.39 2b4pA1 ALA 164 H -0.04 0.54 -0.18 -0.55 8.40 8.18 2b4pA1 ALA 164 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2b4pA1 ALA 164 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 2b4pA1 LEU 165 H -0.09 0.59 -0.12 -0.55 8.37 8.21 2b4pA1 LEU 165 HA -0.08 0.02 0.46 -0.75 4.35 3.99 2b4pA1 LEU 165 HB2 -0.08 0.17 0.18 -0.04 1.64 1.87 2b4pA1 LEU 165 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 2b4pA1 LEU 165 HG -0.02 -0.00 0.01 -0.04 1.64 1.58 2b4pA1 LEU 165 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2b4pA1 LEU 165 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.82 2b4pA1 ALA 166 H -0.24 0.42 -0.24 -0.55 8.40 7.80 2b4pA1 ALA 166 HA -0.42 0.02 0.50 -0.75 4.34 3.68 2b4pA1 ALA 166 HB3 -0.35 0.03 0.10 -0.04 1.41 1.16 2b4pA1 ASP 167 H -0.18 0.54 -0.14 -0.55 8.40 8.07 2b4pA1 ASP 167 HA -0.12 0.03 0.44 -0.75 4.63 4.22 2b4pA1 ASP 167 HB2 -0.06 0.03 0.14 -0.04 2.71 2.79 2b4pA1 ASP 167 HB3 -0.07 0.15 0.21 -0.04 2.70 2.95 2b4pA1 GLU 168 H -0.12 0.52 -0.20 -0.55 8.60 8.25 2b4pA1 GLU 168 HA -0.01 -0.04 0.38 -0.75 4.29 3.86 2b4pA1 GLU 168 HB2 -0.04 0.05 0.17 -0.04 2.09 2.23 2b4pA1 GLU 168 HB3 -0.09 0.14 0.24 -0.04 1.99 2.24 2b4pA1 GLU 168 HG2 -0.06 -0.02 -0.12 -0.04 2.34 2.10 2b4pA1 GLU 168 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.29 2b4pA1 ARG 169 H -0.21 0.64 -0.02 -0.55 8.46 8.31 2b4pA1 ARG 169 HA -0.13 -0.04 0.40 -0.75 4.34 3.81 2b4pA1 ARG 169 HB2 -0.38 0.10 0.17 -0.04 1.90 1.75 2b4pA1 ARG 169 HB3 -0.43 -0.03 0.01 -0.04 1.80 1.31 2b4pA1 ARG 169 HG2 -0.08 -0.10 0.06 -0.04 1.67 1.51 2b4pA1 ARG 169 HG3 -0.16 0.25 0.11 -0.04 1.67 1.83 2b4pA1 ARG 169 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 2b4pA1 ARG 169 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2b4pA1 HIS 170 H -0.36 0.58 -0.18 -0.55 8.41 7.92 2b4pA1 HIS 170 HA -0.21 0.01 0.39 -0.75 4.63 4.06 2b4pA1 HIS 170 HB2 -0.12 0.09 0.15 -0.04 3.26 3.34 2b4pA1 HIS 170 HB3 -0.10 -0.04 0.01 -0.04 3.20 3.03 2b4pA1 HIS 170 HD2 -0.19 -0.06 -0.07 -0.04 6.97 6.60 2b4pA1 HIS 170 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.55 2b4pA1 ARG 171 H -0.03 0.63 -0.10 -0.55 8.46 8.41 2b4pA1 ARG 171 HA -0.04 0.05 0.37 -0.75 4.34 3.97 2b4pA1 ARG 171 HB2 -0.00 0.05 0.09 -0.04 1.90 2.00 2b4pA1 ARG 171 HB3 -0.08 -0.06 -0.08 -0.04 1.80 1.54 2b4pA1 ARG 171 HG2 -0.43 -0.02 -0.01 -0.04 1.67 1.17 2b4pA1 ARG 171 HG3 -0.20 0.16 0.07 -0.04 1.67 1.66 2b4pA1 ARG 171 HD2 -0.40 -0.06 -0.08 -0.04 3.22 2.64 2b4pA1 ARG 171 HD3 -1.57 -0.04 -0.07 -0.04 3.22 1.50 2b4pA1 LEU 172 H 0.10 0.58 -0.15 -0.55 8.37 8.35 2b4pA1 LEU 172 HA 0.04 0.01 0.35 -0.75 4.35 3.99 2b4pA1 LEU 172 HB2 0.20 0.10 0.09 -0.04 1.64 1.98 2b4pA1 LEU 172 HB3 0.06 -0.09 -0.09 -0.04 1.64 1.49 2b4pA1 LEU 172 HG 0.12 0.15 -0.04 -0.04 1.64 1.83 2b4pA1 LEU 172 HD13 0.02 0.03 -0.09 -0.04 0.93 0.84 2b4pA1 LEU 172 HD23 -0.11 -0.03 -0.20 -0.04 0.89 0.52 2b4pA1 HIS 173 H 0.28 0.57 -0.14 -0.55 8.41 8.58 2b4pA1 HIS 173 HA -0.03 -0.02 0.40 -0.75 4.63 4.22 2b4pA1 HIS 173 HB2 0.03 0.11 0.11 -0.04 3.26 3.47 2b4pA1 HIS 173 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 2b4pA1 HIS 173 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 2b4pA1 HIS 173 HE1 -0.02 -0.12 0.00 -0.04 7.75 7.57 2b4pA1 ALA 174 H 0.10 0.48 -0.27 -0.55 8.40 8.16 2b4pA1 ALA 174 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2b4pA1 ALA 174 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 2b4pA1 ALA 175 H 0.05 0.29 -0.58 -0.55 8.40 7.60 2b4pA1 ALA 175 HA 0.06 0.08 0.47 -0.75 4.34 4.19 2b4pA1 ALA 175 HB3 -0.06 0.00 0.01 -0.04 1.41 1.33 2b4pA1 LEU 176 H -0.05 0.29 -0.26 -0.55 8.37 7.80 2b4pA1 LEU 176 HA -0.20 -0.14 0.21 -0.75 4.35 3.47 2b4pA1 LEU 176 HB2 -0.18 -0.06 0.06 -0.04 1.64 1.43 2b4pA1 LEU 176 HB3 -0.14 0.15 0.09 -0.04 1.64 1.70 2b4pA1 LEU 176 HG -1.02 0.06 -0.25 -0.04 1.64 0.39 2b4pA1 LEU 176 HD13 -0.41 -0.02 -0.25 -0.04 0.93 0.22 2b4pA1 LEU 176 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 2b4pA1 HIS 177 H -0.18 0.50 0.26 -0.55 8.41 8.45 2b4pA1 HIS 177 HA -0.00 0.07 0.36 -0.75 4.63 4.30 2b4pA1 HIS 177 HB2 -0.00 0.23 0.08 -0.04 3.26 3.53 2b4pA1 HIS 177 HB3 -0.00 -0.09 0.21 -0.04 3.20 3.28 2b4pA1 HIS 177 HD2 -0.01 0.07 0.11 -0.04 6.97 7.10 2b4pA1 HIS 177 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2b4pA1 LYS 178 H 0.03 0.46 -0.06 -0.55 8.42 8.29 2b4pA1 LYS 178 HA 0.06 0.12 0.93 -0.75 4.32 4.68 2b4pA1 LYS 178 HB2 0.05 0.09 0.01 -0.04 1.87 1.99 2b4pA1 LYS 178 HB3 0.07 -0.07 0.07 -0.04 1.79 1.82 2b4pA1 LYS 178 HG2 0.06 0.16 -0.45 -0.04 1.46 1.19 2b4pA1 LYS 178 HG3 0.05 0.18 -0.01 -0.04 1.46 1.64 2b4pA1 LYS 178 HD2 0.05 -0.10 0.05 -0.04 1.69 1.65 2b4pA1 LYS 178 HD3 0.06 0.10 0.00 -0.04 1.68 1.80 2b4pA1 LYS 178 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2b4pA1 LYS 178 HE3 0.04 -0.09 0.01 -0.04 2.99 2.90 2b4pA1 THR 179 H 0.07 0.13 0.16 -0.55 8.28 8.08 2b4pA1 THR 179 HA 0.06 0.18 0.74 -0.75 4.39 4.61 2b4pA1 THR 179 HB 0.07 -0.01 0.12 -0.04 4.32 4.47 2b4pA1 THR 179 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.07 2b4pA1 VAL 180 H 0.09 0.63 0.43 -0.55 8.24 8.84 2b4pA1 VAL 180 HA 0.24 0.19 0.95 -0.75 4.13 4.75 2b4pA1 VAL 180 HB 0.24 -0.03 0.01 -0.04 2.12 2.30 2b4pA1 VAL 180 HG13 0.07 0.04 -0.23 -0.04 0.97 0.81 2b4pA1 VAL 180 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 2b4pA1 TYR 181 H 0.41 0.18 0.19 -0.55 8.29 8.52 2b4pA1 TYR 181 HA 0.11 0.28 1.09 -0.75 4.56 5.28 2b4pA1 TYR 181 HB2 0.12 -0.00 0.03 -0.04 3.06 3.16 2b4pA1 TYR 181 HB3 0.18 -0.04 0.20 -0.04 2.98 3.27 2b4pA1 TYR 181 HD2 0.09 0.06 -0.02 -0.04 7.15 7.24 2b4pA1 TYR 181 HE2 0.06 0.05 -0.06 -0.04 6.85 6.86 2b4pA1 ILE 182 H 0.01 0.69 0.33 -0.55 8.25 8.74 2b4pA1 ILE 182 HA -0.07 0.34 1.01 -0.75 4.18 4.71 2b4pA1 ILE 182 HB -0.03 -0.03 0.08 -0.04 1.89 1.86 2b4pA1 ILE 182 HG12 -0.03 0.01 -0.20 -0.04 1.49 1.23 2b4pA1 ILE 182 HG13 0.01 -0.06 -0.39 -0.04 1.21 0.73 2b4pA1 ILE 182 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 2b4pA1 ILE 182 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.60 2b4pA1 ALA 183 H -0.23 0.54 0.30 -0.55 8.40 8.46 2b4pA1 ALA 183 HA -0.13 0.13 0.90 -0.75 4.34 4.48 2b4pA1 ALA 183 HB3 -0.32 0.03 -0.21 -0.04 1.41 0.88 2b4pA1 PRO 184 HA -0.08 0.07 0.60 -0.51 4.44 4.52 2b4pA1 PRO 184 HB2 -0.03 0.09 0.04 -0.04 2.28 2.34 2b4pA1 PRO 184 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2b4pA1 PRO 184 HG2 -0.01 0.15 0.06 -0.04 2.03 2.19 2b4pA1 PRO 184 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2b4pA1 PRO 184 HD2 -0.02 0.16 0.11 -0.04 3.68 3.89 2b4pA1 PRO 184 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 2b4pA1 LEU 185 H -0.10 0.11 0.12 -0.55 8.37 7.95 2b4pA1 LEU 185 HA -0.06 0.17 0.47 -0.75 4.35 4.17 2b4pA1 LEU 185 HB2 -0.13 -0.03 0.02 -0.04 1.64 1.45 2b4pA1 LEU 185 HB3 -0.10 -0.06 -0.22 -0.04 1.64 1.21 2b4pA1 LEU 185 HG -0.33 -0.04 -0.09 -0.04 1.64 1.15 2b4pA1 LEU 185 HD13 -0.89 0.00 -0.09 -0.04 0.93 -0.09 2b4pA1 LEU 185 HD23 -0.24 0.03 -0.44 -0.04 0.89 0.20 2b4pA1 GLY 186 H -0.01 0.75 0.00 -0.55 8.43 8.63 2b4pA1 GLY 186 HA2 -0.02 0.21 0.90 -0.51 4.01 4.59 2b4pA1 GLY 186 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.80 2b4pA1 LYS 187 H -0.05 0.17 0.11 -0.55 8.42 8.10 2b4pA1 LYS 187 HA -0.19 0.01 0.50 -0.75 4.32 3.89 2b4pA1 LYS 187 HB2 -0.41 0.01 0.09 -0.04 1.87 1.52 2b4pA1 LYS 187 HB3 -0.13 0.01 0.15 -0.04 1.79 1.78 2b4pA1 LYS 187 HG2 -0.04 0.03 0.07 -0.04 1.46 1.48 2b4pA1 LYS 187 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.37 2b4pA1 LYS 187 HD2 -0.20 -0.02 -0.08 -0.04 1.69 1.35 2b4pA1 LYS 187 HD3 -0.06 0.00 0.00 -0.04 1.68 1.58 2b4pA1 LYS 187 HE2 0.14 0.02 -0.05 -0.04 2.99 3.05 2b4pA1 LYS 187 HE3 0.13 -0.00 -0.03 -0.04 2.99 3.05 2b4pA1 HIS 188 H -0.18 0.12 0.22 -0.55 8.41 8.02 2b4pA1 HIS 188 HA 0.04 -0.01 0.31 -0.75 4.63 4.22 2b4pA1 HIS 188 HB2 0.03 0.19 -0.11 -0.04 3.26 3.32 2b4pA1 HIS 188 HB3 0.03 0.02 0.14 -0.04 3.20 3.34 2b4pA1 HIS 188 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 2b4pA1 HIS 188 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2b4pA1 LYS 189 H 0.05 0.27 -0.24 -0.55 8.42 7.96 2b4pA1 LYS 189 HA 0.02 0.01 0.15 -0.75 4.32 3.75 2b4pA1 LYS 189 HB2 0.17 0.17 -0.11 -0.04 1.87 2.07 2b4pA1 LYS 189 HB3 0.21 -0.06 0.16 -0.04 1.79 2.05 2b4pA1 LYS 189 HG2 0.12 -0.07 -0.16 -0.04 1.46 1.31 2b4pA1 LYS 189 HG3 0.16 -0.04 -0.06 -0.04 1.46 1.49 2b4pA1 LYS 189 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 2b4pA1 LYS 189 HD3 0.03 0.09 -0.01 -0.04 1.68 1.74 2b4pA1 LYS 189 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 2b4pA1 LYS 189 HE3 0.11 -0.04 -0.02 -0.04 2.99 3.00 2b4pA1 LEU 190 H 0.06 0.25 -0.46 -0.55 8.37 7.67 2b4pA1 LEU 190 HA 0.19 0.19 0.83 -0.75 4.35 4.81 2b4pA1 LEU 190 HB2 0.08 0.10 -0.01 -0.04 1.64 1.76 2b4pA1 LEU 190 HB3 0.09 0.04 0.01 -0.04 1.64 1.75 2b4pA1 LEU 190 HG 0.10 0.14 -0.24 -0.04 1.64 1.61 2b4pA1 LEU 190 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2b4pA1 LEU 190 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 2b4pA1 PRO 191 HA 0.03 0.15 0.31 -0.51 4.44 4.42 2b4pA1 PRO 191 HB2 0.24 0.00 -0.03 -0.04 2.28 2.44 2b4pA1 PRO 191 HB3 0.20 0.06 -0.05 -0.04 2.02 2.19 2b4pA1 PRO 191 HG2 0.30 0.06 -0.01 -0.04 2.03 2.34 2b4pA1 PRO 191 HG3 0.10 0.02 -0.06 -0.04 2.03 2.05 2b4pA1 PRO 191 HD2 0.21 0.11 0.13 -0.04 3.68 4.09 2b4pA1 PRO 191 HD3 0.36 0.14 0.13 -0.04 3.65 4.23 2b4pA1 GLU 192 H 0.05 0.46 0.05 -0.55 8.60 8.61 2b4pA1 GLU 192 HA 0.07 0.06 0.69 -0.75 4.29 4.35 2b4pA1 GLU 192 HB2 0.02 -0.00 -0.17 -0.04 2.09 1.90 2b4pA1 GLU 192 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2b4pA1 GLU 192 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 2b4pA1 GLU 192 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 2b4pA1 GLY 193 H 0.10 0.13 0.07 -0.55 8.43 8.18 2b4pA1 GLY 193 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 2b4pA1 GLY 193 HA3 0.06 0.04 0.57 -0.51 4.01 4.18 2b4pA1 GLY 194 H 0.06 0.09 0.27 -0.55 8.43 8.30 2b4pA1 GLY 194 HA2 0.03 -0.03 0.46 -0.51 4.01 3.95 2b4pA1 GLY 194 HA3 0.06 0.21 0.87 -0.51 4.01 4.64 2b4pA1 GLU 195 H 0.09 0.63 0.42 -0.55 8.60 9.19 2b4pA1 GLU 195 HA 0.12 0.10 0.63 -0.75 4.29 4.39 2b4pA1 GLU 195 HB2 0.06 0.01 0.12 -0.04 2.09 2.23 2b4pA1 GLU 195 HB3 0.05 0.05 -0.16 -0.04 1.99 1.89 2b4pA1 GLU 195 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 2b4pA1 GLU 195 HG3 0.05 -0.03 -0.30 -0.04 2.34 2.01 2b4pA1 VAL 196 H 0.10 0.23 0.21 -0.55 8.24 8.23 2b4pA1 VAL 196 HA 0.18 0.35 1.11 -0.75 4.13 5.01 2b4pA1 VAL 196 HB 0.07 -0.03 0.12 -0.04 2.12 2.24 2b4pA1 VAL 196 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 2b4pA1 VAL 196 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.88 2b4pA1 ARG 197 H 0.08 0.58 0.35 -0.55 8.46 8.92 2b4pA1 ARG 197 HA 0.04 0.12 0.66 -0.75 4.34 4.40 2b4pA1 ARG 197 HB2 0.02 0.02 0.02 -0.04 1.90 1.91 2b4pA1 ARG 197 HB3 0.03 0.07 -0.22 -0.04 1.80 1.64 2b4pA1 ARG 197 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 2b4pA1 ARG 197 HG3 -0.01 -0.03 -0.30 -0.04 1.67 1.29 2b4pA1 ARG 197 HD2 -0.00 0.00 -0.15 -0.04 3.22 3.04 2b4pA1 ARG 197 HD3 -0.03 0.00 -0.14 -0.04 3.22 3.00 2b4pA1 ARG 198 H 0.03 0.18 0.11 -0.55 8.46 8.22 2b4pA1 ARG 198 HA 0.04 0.30 0.74 -0.75 4.34 4.67 2b4pA1 ARG 198 HB2 0.04 -0.04 -0.00 -0.04 1.90 1.85 2b4pA1 ARG 198 HB3 0.04 -0.02 0.11 -0.04 1.80 1.88 2b4pA1 ARG 198 HG2 0.07 0.05 -0.30 -0.04 1.67 1.45 2b4pA1 ARG 198 HG3 0.05 -0.00 -0.41 -0.04 1.67 1.27 2b4pA1 ARG 198 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 2b4pA1 ARG 198 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.11 2b4pA1 VAL 199 H 0.00 0.61 0.21 -0.55 8.24 8.52 2b4pA1 VAL 199 HA -0.04 -0.03 0.38 -0.75 4.13 3.69 2b4pA1 VAL 199 HB -0.08 0.15 0.05 -0.04 2.12 2.21 2b4pA1 VAL 199 HG13 -0.13 -0.06 -0.14 -0.04 0.97 0.61 2b4pA1 VAL 199 HG23 -0.10 0.05 -0.01 -0.04 0.95 0.85 2b4pA1 GLN 200 H -0.04 0.06 0.26 -0.55 8.47 8.21 2b4pA1 GLN 200 HA 0.01 0.20 0.88 -0.75 4.36 4.70 2b4pA1 GLN 200 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2b4pA1 GLN 200 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2b4pA1 GLN 200 HG2 0.04 0.16 -0.07 -0.04 2.40 2.49 2b4pA1 GLN 200 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 2b4pA1 GLN 200 HE21 0.19 0.01 0.04 -0.04 6.97 7.17 2b4pA1 GLN 200 HE22 0.15 -0.04 0.11 -0.04 7.69 7.88 2b4pA1 LYS 201 H -0.08 0.04 0.16 -0.55 8.42 7.99 2b4pA1 LYS 201 HA -0.10 0.22 0.75 -0.75 4.32 4.44 2b4pA1 LYS 201 HB2 -0.04 0.14 -0.15 -0.04 1.87 1.78 2b4pA1 LYS 201 HB3 -0.05 -0.16 0.05 -0.04 1.79 1.59 2b4pA1 LYS 201 HG2 -0.05 -0.06 -0.32 -0.04 1.46 0.99 2b4pA1 LYS 201 HG3 -0.06 0.08 0.04 -0.04 1.46 1.49 2b4pA1 LYS 201 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2b4pA1 LYS 201 HD3 -0.04 0.06 -0.05 -0.04 1.68 1.60 2b4pA1 LYS 201 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.76 2b4pA1 LYS 201 HE3 -0.04 -0.12 -0.17 -0.04 2.99 2.61 2b4pA1 VAL 202 H -0.11 0.31 0.18 -0.55 8.24 8.07 2b4pA1 VAL 202 HA -0.08 0.31 1.06 -0.75 4.13 4.67 2b4pA1 VAL 202 HB -0.09 -0.00 -0.01 -0.04 2.12 1.98 2b4pA1 VAL 202 HG13 -0.14 0.03 -0.18 -0.04 0.97 0.63 2b4pA1 VAL 202 HG23 -0.17 0.00 -0.05 -0.04 0.95 0.69 2b4pA1 GLN 203 H 0.01 0.53 0.34 -0.55 8.47 8.81 2b4pA1 GLN 203 HA -0.03 0.17 0.85 -0.75 4.36 4.59 2b4pA1 GLN 203 HB2 0.03 -0.05 -0.02 -0.04 2.15 2.07 2b4pA1 GLN 203 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 2b4pA1 GLN 203 HG2 -0.06 0.07 -0.07 -0.04 2.40 2.31 2b4pA1 GLN 203 HG3 -0.04 -0.09 -0.58 -0.04 2.39 1.64 2b4pA1 GLN 203 HE21 -0.11 0.04 -0.10 -0.04 6.97 6.76 2b4pA1 GLN 203 HE22 -0.09 0.03 -0.10 -0.04 7.69 7.50 2b4pA1 THR 204 H -0.01 0.13 0.18 -0.55 8.28 8.03 2b4pA1 THR 204 HA 0.03 0.25 0.86 -0.75 4.39 4.78 2b4pA1 THR 204 HB -0.08 -0.03 0.20 -0.04 4.32 4.37 2b4pA1 THR 204 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 2b4pA1 GLU 205 H -0.01 0.27 0.18 -0.55 8.60 8.50 2b4pA1 GLU 205 HA 0.35 0.13 0.41 -0.75 4.29 4.43 2b4pA1 GLU 205 HB2 0.33 0.06 0.04 -0.04 2.09 2.48 2b4pA1 GLU 205 HB3 0.23 0.01 0.01 -0.04 1.99 2.20 2b4pA1 GLU 205 HG2 0.44 -0.00 -0.11 -0.04 2.34 2.63 2b4pA1 GLU 205 HG3 0.57 0.03 -0.02 -0.04 2.34 2.87 2b4pA1 GLN 206 H -0.39 0.07 -0.15 -0.55 8.47 7.45 2b4pA1 GLN 206 HA -0.93 0.13 0.37 -0.75 4.36 3.18 2b4pA1 GLN 206 HB2 -0.78 0.01 0.07 -0.04 2.15 1.41 2b4pA1 GLN 206 HB3 -0.27 -0.05 0.04 -0.04 2.02 1.70 2b4pA1 GLN 206 HG2 -0.12 0.04 -0.17 -0.04 2.40 2.10 2b4pA1 GLN 206 HG3 -0.17 0.03 0.03 -0.04 2.39 2.24 2b4pA1 GLN 206 HE21 0.03 0.03 -0.01 -0.04 6.97 6.97 2b4pA1 GLN 206 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 2b4pA1 GLU 207 H -0.13 0.03 -0.32 -0.55 8.60 7.64 2b4pA1 GLU 207 HA -0.08 0.12 0.39 -0.75 4.29 3.97 2b4pA1 GLU 207 HB2 -0.07 0.07 0.11 -0.04 2.09 2.16 2b4pA1 GLU 207 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 2b4pA1 GLU 207 HG2 -0.05 0.09 0.04 -0.04 2.34 2.38 2b4pA1 GLU 207 HG3 -0.07 -0.12 0.07 -0.04 2.34 2.19 2b4pA1 VAL 208 H -0.10 0.29 -0.20 -0.55 8.24 7.68 2b4pA1 VAL 208 HA -0.15 0.06 0.39 -0.75 4.13 3.67 2b4pA1 VAL 208 HB -0.15 0.05 0.05 -0.04 2.12 2.03 2b4pA1 VAL 208 HG13 -0.25 0.01 -0.16 -0.04 0.97 0.53 2b4pA1 VAL 208 HG23 -0.71 0.01 -0.08 -0.04 0.95 0.13 2b4pA1 ALA 209 H -0.03 0.50 -0.25 -0.55 8.40 8.07 2b4pA1 ALA 209 HA 0.00 0.05 0.42 -0.75 4.34 4.06 2b4pA1 ALA 209 HB3 0.17 0.02 -0.01 -0.04 1.41 1.54 2b4pA1 GLU 210 H -0.03 0.47 -0.08 -0.55 8.60 8.41 2b4pA1 GLU 210 HA -0.01 0.22 0.47 -0.75 4.29 4.21 2b4pA1 GLU 210 HB2 -0.04 0.01 0.13 -0.04 2.09 2.16 2b4pA1 GLU 210 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 2b4pA1 GLU 210 HG2 0.02 0.07 0.08 -0.04 2.34 2.47 2b4pA1 GLU 210 HG3 -0.01 0.27 0.16 -0.04 2.34 2.72 2b4pA1 ALA 211 H -0.06 0.30 -0.45 -0.55 8.40 7.64 2b4pA1 ALA 211 HA -0.05 0.05 0.48 -0.75 4.34 4.07 2b4pA1 ALA 211 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 2b4pA1 ALA 212 H -0.07 0.32 -0.42 -0.55 8.40 7.69 2b4pA1 ALA 212 HA -0.09 0.10 0.69 -0.75 4.34 4.28 2b4pA1 ALA 212 HB3 -0.12 -0.00 0.01 -0.04 1.41 1.26 2b4pA1 GLY 213 H -0.05 0.25 -0.52 -0.55 8.43 7.56 2b4pA1 GLY 213 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 2b4pA1 GLY 213 HA3 -0.06 0.07 0.49 -0.51 4.01 4.00 2b4pA1 MET 214 H -0.03 0.45 -0.03 -0.55 8.47 8.31 2b4pA1 MET 214 HA -0.04 0.27 1.01 -0.75 4.52 5.01 2b4pA1 MET 214 HB2 0.03 -0.11 -0.05 -0.04 2.15 1.97 2b4pA1 MET 214 HB3 0.05 0.01 -0.07 -0.04 2.03 1.98 2b4pA1 MET 214 HG2 -0.03 0.04 -0.21 -0.04 2.63 2.38 2b4pA1 MET 214 HG3 -0.06 0.06 -0.40 -0.04 2.56 2.11 2b4pA1 MET 214 HE3 0.07 -0.01 -0.30 -0.04 2.10 1.81 2b4pA1 ARG 215 H -0.15 0.66 0.33 -0.55 8.46 8.74 2b4pA1 ARG 215 HA -0.02 0.09 0.69 -0.75 4.34 4.35 2b4pA1 ARG 215 HB2 -0.96 0.01 -0.04 -0.04 1.90 0.87 2b4pA1 ARG 215 HB3 -0.24 -0.01 0.03 -0.04 1.80 1.55 2b4pA1 ARG 215 HG2 -0.14 -0.01 -0.02 -0.04 1.67 1.47 2b4pA1 ARG 215 HG3 -0.29 0.05 -0.03 -0.04 1.67 1.35 2b4pA1 ARG 215 HD2 -0.88 0.02 -0.08 -0.04 3.22 2.24 2b4pA1 ARG 215 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 2b4pA1 TYR 216 H 0.23 0.18 0.17 -0.55 8.29 8.31 2b4pA1 TYR 216 HA 0.18 0.31 1.09 -0.75 4.56 5.38 2b4pA1 TYR 216 HB2 0.09 0.05 -0.05 -0.04 3.06 3.11 2b4pA1 TYR 216 HB3 0.09 -0.03 0.10 -0.04 2.98 3.10 2b4pA1 TYR 216 HD2 0.11 0.07 -0.10 -0.04 7.15 7.18 2b4pA1 TYR 216 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.80 2b4pA1 PHE 217 H -0.35 0.60 0.26 -0.55 8.34 8.30 2b4pA1 PHE 217 HA -0.23 0.08 0.67 -0.75 4.62 4.39 2b4pA1 PHE 217 HB2 -0.12 0.07 -0.24 -0.04 3.15 2.82 2b4pA1 PHE 217 HB3 -0.47 -0.03 -0.03 -0.04 3.06 2.49 2b4pA1 PHE 217 HD2 -0.44 -0.00 -0.09 -0.04 7.28 6.70 2b4pA1 PHE 217 HE2 -0.13 -0.04 -0.11 -0.04 7.38 7.06 2b4pA1 PHE 217 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 2b4pA1 ARG 218 H -0.85 0.18 0.12 -0.55 8.46 7.35 2b4pA1 ARG 218 HA -0.48 0.28 0.98 -0.75 4.34 4.38 2b4pA1 ARG 218 HB2 -0.21 -0.05 -0.01 -0.04 1.90 1.58 2b4pA1 ARG 218 HB3 -0.26 -0.02 0.09 -0.04 1.80 1.57 2b4pA1 ARG 218 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.48 2b4pA1 ARG 218 HG3 -0.16 -0.06 -0.33 -0.04 1.67 1.08 2b4pA1 ARG 218 HD2 -0.09 0.25 -0.04 -0.04 3.22 3.29 2b4pA1 ARG 218 HD3 0.14 -0.10 -0.03 -0.04 3.22 3.19 2b4pA1 ILE 219 H -0.33 0.83 0.20 -0.55 8.25 8.41 2b4pA1 ILE 219 HA -0.25 0.08 0.68 -0.75 4.18 3.94 2b4pA1 ILE 219 HB -0.45 -0.01 0.07 -0.04 1.89 1.46 2b4pA1 ILE 219 HG12 -0.04 0.03 -0.11 -0.04 1.49 1.32 2b4pA1 ILE 219 HG13 -0.35 -0.03 -0.65 -0.04 1.21 0.14 2b4pA1 ILE 219 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.60 2b4pA1 ILE 219 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.69 2b4pA1 ALA 220 H -0.13 0.12 -0.07 -0.55 8.40 7.78 2b4pA1 ALA 220 HA -0.09 0.18 -0.01 -0.75 4.34 3.66 2b4pA1 ALA 220 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.37 2b4pA1 ALA 221 H -0.14 0.61 0.07 -0.55 8.40 8.40 2b4pA1 ALA 221 HA -0.09 0.03 0.78 -0.75 4.34 4.31 2b4pA1 ALA 221 HB3 -0.09 0.06 0.08 -0.04 1.41 1.42 2b4pA1 THR 222 H -0.11 0.11 0.13 -0.55 8.28 7.87 2b4pA1 THR 222 HA -0.08 -0.01 0.50 -0.75 4.39 4.05 2b4pA1 THR 222 HB -0.20 0.01 0.02 -0.04 4.32 4.11 2b4pA1 THR 222 HG23 -0.45 0.07 -0.05 -0.04 1.22 0.75 2b4pA1 ASN 223 H 0.07 0.15 0.24 -0.55 8.53 8.44 2b4pA1 ASN 223 HA -0.10 -0.04 0.52 -0.75 4.76 4.39 2b4pA1 ASN 223 HB2 -0.03 -0.03 0.25 -0.04 2.88 3.04 2b4pA1 ASN 223 HB3 0.05 0.22 0.17 -0.04 2.79 3.19 2b4pA1 ASN 223 HD21 -0.17 -0.07 0.06 -0.04 7.03 6.81 2b4pA1 ASN 223 HD22 -0.03 0.08 0.08 -0.04 7.74 7.83 2b4pA1 HIS 224 H -0.18 0.01 0.19 -0.55 8.41 7.88 2b4pA1 HIS 224 HA -0.02 -0.06 0.32 -0.75 4.63 4.12 2b4pA1 HIS 224 HB2 0.41 0.31 0.00 -0.04 3.26 3.95 2b4pA1 HIS 224 HB3 0.04 -0.03 0.13 -0.04 3.20 3.30 2b4pA1 HIS 224 HD2 -0.05 -0.01 0.04 -0.04 6.97 6.90 2b4pA1 HIS 224 HE1 0.13 0.00 -0.10 -0.04 7.75 7.74 2b4pA1 VAL 225 H 0.07 0.32 -0.39 -0.55 8.24 7.69 2b4pA1 VAL 225 HA 0.18 0.20 0.93 -0.75 4.13 4.68 2b4pA1 VAL 225 HB 0.12 -0.10 0.06 -0.04 2.12 2.15 2b4pA1 VAL 225 HG13 -0.22 0.03 -0.23 -0.04 0.97 0.51 2b4pA1 VAL 225 HG23 -0.09 0.05 -0.27 -0.04 0.95 0.60 2b4pA1 TRP 226 H 0.36 0.06 0.09 -0.55 7.97 7.93 2b4pA1 TRP 226 HA -0.05 0.09 0.44 -0.75 4.62 4.35 2b4pA1 TRP 226 HB2 0.02 -0.05 0.04 -0.04 3.23 3.20 2b4pA1 TRP 226 HB3 0.02 -0.06 0.08 -0.04 3.23 3.23 2b4pA1 TRP 226 HD1 0.08 0.07 -0.05 -0.04 7.22 7.28 2b4pA1 TRP 226 HE1 0.34 -0.03 -0.05 -0.04 10.20 10.42 2b4pA1 TRP 226 HE3 -0.18 -0.07 0.03 -0.04 7.59 7.32 2b4pA1 TRP 226 HZ2 -0.43 -0.00 -0.06 -0.04 7.44 6.90 2b4pA1 TRP 226 HZ3 -0.57 -0.00 -0.01 -0.04 7.13 6.51 2b4pA1 TRP 226 HH2 -0.54 0.03 -0.06 -0.04 7.19 6.58 2b4pA1 PRO 227 HA -0.26 -0.06 0.47 -0.51 4.44 4.08 2b4pA1 PRO 227 HB2 -0.87 0.05 0.01 -0.04 2.28 1.43 2b4pA1 PRO 227 HB3 -0.22 -0.04 0.04 -0.04 2.02 1.76 2b4pA1 PRO 227 HG2 -1.10 0.05 0.03 -0.04 2.03 0.97 2b4pA1 PRO 227 HG3 -0.32 0.02 0.08 -0.04 2.03 1.77 2b4pA1 PRO 227 HD2 -2.57 0.11 0.17 -0.04 3.68 1.35 2b4pA1 PRO 227 HD3 -0.68 0.14 0.22 -0.04 3.65 3.29 2b4pA1 THR 228 H -0.09 0.01 0.19 -0.55 8.28 7.84 2b4pA1 THR 228 HA 0.09 0.30 0.40 -0.75 4.39 4.42 2b4pA1 THR 228 HB 0.04 0.05 0.20 -0.04 4.32 4.57 2b4pA1 THR 228 HG23 -0.03 0.03 0.11 -0.04 1.22 1.29 2b4pA1 PRO 229 HA 0.56 0.13 0.48 -0.51 4.44 5.10 2b4pA1 PRO 229 HB2 0.08 0.00 0.08 -0.04 2.28 2.40 2b4pA1 PRO 229 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2b4pA1 PRO 229 HG2 0.04 0.11 0.05 -0.04 2.03 2.18 2b4pA1 PRO 229 HG3 0.14 0.13 0.02 -0.04 2.03 2.28 2b4pA1 PRO 229 HD2 0.09 0.07 0.23 -0.04 3.68 4.02 2b4pA1 PRO 229 HD3 0.16 0.27 0.19 -0.04 3.65 4.23 2b4pA1 GLU 230 H 0.09 0.17 -0.14 -0.55 8.60 8.18 2b4pA1 GLU 230 HA 0.12 0.11 0.47 -0.75 4.29 4.23 2b4pA1 GLU 230 HB2 0.05 0.03 0.03 -0.04 2.09 2.17 2b4pA1 GLU 230 HB3 0.06 0.07 0.08 -0.04 1.99 2.16 2b4pA1 GLU 230 HG2 0.04 -0.13 0.00 -0.04 2.34 2.20 2b4pA1 GLU 230 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 2b4pA1 ASN 231 H 0.06 0.06 -0.35 -0.55 8.53 7.75 2b4pA1 ASN 231 HA 0.04 0.05 0.36 -0.75 4.76 4.45 2b4pA1 ASN 231 HB2 -0.02 0.17 0.01 -0.04 2.88 3.00 2b4pA1 ASN 231 HB3 0.09 0.06 -0.14 -0.04 2.79 2.75 2b4pA1 ASN 231 HD21 -0.05 0.36 -0.12 -0.04 7.03 7.18 2b4pA1 ASN 231 HD22 -0.02 -0.05 -0.11 -0.04 7.74 7.52 2b4pA1 ILE 232 H 0.09 0.47 -0.25 -0.55 8.25 8.01 2b4pA1 ILE 232 HA 0.09 0.07 0.41 -0.75 4.18 3.99 2b4pA1 ILE 232 HB 0.08 0.04 0.08 -0.04 1.89 2.05 2b4pA1 ILE 232 HG12 -0.62 -0.02 -0.06 -0.04 1.49 0.74 2b4pA1 ILE 232 HG13 -0.27 0.03 -0.11 -0.04 1.21 0.82 2b4pA1 ILE 232 HG23 -0.56 0.00 -0.08 -0.04 0.93 0.25 2b4pA1 ILE 232 HD13 -0.54 0.01 -0.07 -0.04 0.88 0.23 2b4pA1 ASP 233 H 0.22 0.58 -0.08 -0.55 8.40 8.58 2b4pA1 ASP 233 HA 0.18 -0.01 0.45 -0.75 4.63 4.49 2b4pA1 ASP 233 HB2 0.15 0.05 0.19 -0.04 2.71 3.06 2b4pA1 ASP 233 HB3 0.14 0.04 -0.01 -0.04 2.70 2.82 2b4pA1 ARG 234 H 0.15 0.47 -0.27 -0.55 8.46 8.27 2b4pA1 ARG 234 HA 0.17 0.02 0.41 -0.75 4.34 4.19 2b4pA1 ARG 234 HB2 0.11 -0.03 0.14 -0.04 1.90 2.08 2b4pA1 ARG 234 HB3 0.14 0.13 0.17 -0.04 1.80 2.20 2b4pA1 ARG 234 HG2 0.31 0.04 -0.18 -0.04 1.67 1.79 2b4pA1 ARG 234 HG3 0.21 -0.03 0.05 -0.04 1.67 1.87 2b4pA1 ARG 234 HD2 -0.01 -0.10 0.04 -0.04 3.22 3.12 2b4pA1 ARG 234 HD3 -0.07 -0.07 0.08 -0.04 3.22 3.11 2b4pA1 PHE 235 H 0.33 0.40 -0.17 -0.55 8.34 8.34 2b4pA1 PHE 235 HA 0.28 0.04 0.37 -0.75 4.62 4.56 2b4pA1 PHE 235 HB2 0.25 -0.03 0.05 -0.04 3.15 3.38 2b4pA1 PHE 235 HB3 0.17 0.05 0.12 -0.04 3.06 3.36 2b4pA1 PHE 235 HD2 0.12 -0.02 -0.09 -0.04 7.28 7.26 2b4pA1 PHE 235 HE2 0.20 0.02 -0.13 -0.04 7.38 7.43 2b4pA1 PHE 235 HZ 0.31 0.07 -0.06 -0.04 7.32 7.60 2b4pA1 LEU 236 H 0.13 0.57 -0.09 -0.55 8.37 8.44 2b4pA1 LEU 236 HA -0.22 0.06 0.39 -0.75 4.35 3.83 2b4pA1 LEU 236 HB2 0.05 0.01 0.15 -0.04 1.64 1.81 2b4pA1 LEU 236 HB3 -0.07 0.03 0.01 -0.04 1.64 1.57 2b4pA1 LEU 236 HG 0.10 0.12 0.06 -0.04 1.64 1.88 2b4pA1 LEU 236 HD13 0.10 -0.04 -0.02 -0.04 0.93 0.92 2b4pA1 LEU 236 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2b4pA1 ALA 237 H 0.07 0.46 -0.18 -0.55 8.40 8.20 2b4pA1 ALA 237 HA 0.00 0.07 0.44 -0.75 4.34 4.10 2b4pA1 ALA 237 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 2b4pA1 PHE 238 H 0.12 0.42 -0.18 -0.55 8.34 8.14 2b4pA1 PHE 238 HA -0.27 0.01 0.38 -0.75 4.62 3.99 2b4pA1 PHE 238 HB2 -0.65 -0.08 0.06 -0.04 3.15 2.45 2b4pA1 PHE 238 HB3 -0.27 0.11 0.18 -0.04 3.06 3.03 2b4pA1 PHE 238 HD2 -0.64 0.03 -0.07 -0.04 7.28 6.56 2b4pA1 PHE 238 HE2 -0.31 -0.02 -0.14 -0.04 7.38 6.88 2b4pA1 PHE 238 HZ -0.72 -0.02 -0.18 -0.04 7.32 6.36 2b4pA1 TYR 239 H -0.21 0.55 -0.17 -0.55 8.29 7.90 2b4pA1 TYR 239 HA -0.71 0.02 0.32 -0.75 4.56 3.44 2b4pA1 TYR 239 HB2 -0.91 -0.07 0.04 -0.04 3.06 2.08 2b4pA1 TYR 239 HB3 -0.54 0.04 0.16 -0.04 2.98 2.59 2b4pA1 TYR 239 HD2 -0.22 -0.01 -0.06 -0.04 7.15 6.81 2b4pA1 TYR 239 HE2 -0.08 0.04 -0.07 -0.04 6.85 6.69 2b4pA1 ARG 240 H -0.17 0.49 -0.15 -0.55 8.46 8.08 2b4pA1 ARG 240 HA -0.39 0.03 0.33 -0.75 4.34 3.55 2b4pA1 ARG 240 HB2 -0.10 0.08 0.12 -0.04 1.90 1.96 2b4pA1 ARG 240 HB3 -0.09 -0.05 0.02 -0.04 1.80 1.63 2b4pA1 ARG 240 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.59 2b4pA1 ARG 240 HG3 -0.06 0.14 0.07 -0.04 1.67 1.77 2b4pA1 ARG 240 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 2b4pA1 ARG 240 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2b4pA1 THR 241 H -0.31 0.28 -0.51 -0.55 8.28 7.19 2b4pA1 THR 241 HA -0.18 0.19 0.88 -0.75 4.39 4.53 2b4pA1 THR 241 HB -0.11 -0.09 0.17 -0.04 4.32 4.25 2b4pA1 THR 241 HG23 -0.07 -0.03 -0.09 -0.04 1.22 0.99 2b4pA1 LEU 242 H -0.46 0.42 -0.29 -0.55 8.37 7.49 2b4pA1 LEU 242 HA -0.35 0.03 0.61 -0.75 4.35 3.88 2b4pA1 LEU 242 HB2 -0.52 0.15 0.12 -0.04 1.64 1.35 2b4pA1 LEU 242 HB3 -0.35 0.06 0.02 -0.04 1.64 1.33 2b4pA1 LEU 242 HG -1.13 0.22 0.01 -0.04 1.64 0.69 2b4pA1 LEU 242 HD13 -0.54 -0.02 -0.06 -0.04 0.93 0.27 2b4pA1 LEU 242 HD23 -1.15 -0.05 -0.05 -0.04 0.89 -0.40 2b4pA1 PRO 243 HA -0.05 0.04 0.45 -0.51 4.44 4.37 2b4pA1 PRO 243 HB2 0.04 -0.03 0.00 -0.04 2.28 2.25 2b4pA1 PRO 243 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 2b4pA1 PRO 243 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 2b4pA1 PRO 243 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2b4pA1 PRO 243 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 2b4pA1 PRO 243 HD3 -0.07 0.21 0.23 -0.04 3.65 3.98 2b4pA1 GLN 244 H -0.03 0.07 0.18 -0.55 8.47 8.14 2b4pA1 GLN 244 HA -0.05 0.20 0.38 -0.75 4.36 4.13 2b4pA1 GLN 244 HB2 -0.02 0.01 0.16 -0.04 2.15 2.25 2b4pA1 GLN 244 HB3 0.01 -0.08 0.11 -0.04 2.02 2.01 2b4pA1 GLN 244 HG2 0.03 0.05 -0.11 -0.04 2.40 2.32 2b4pA1 GLN 244 HG3 -0.01 0.05 0.08 -0.04 2.39 2.47 2b4pA1 GLN 244 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2b4pA1 GLN 244 HE22 0.04 0.04 -0.04 -0.04 7.69 7.69 2b4pA1 ASP 245 H 0.03 -0.02 -0.20 -0.55 8.40 7.66 2b4pA1 ASP 245 HA 0.13 0.30 0.76 -0.75 4.63 5.06 2b4pA1 ASP 245 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 2b4pA1 ASP 245 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 2b4pA1 ALA 246 H 0.04 0.38 -0.54 -0.55 8.40 7.74 2b4pA1 ALA 246 HA 0.19 0.07 0.45 -0.75 4.34 4.30 2b4pA1 ALA 246 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 2b4pA1 TRP 247 H 0.38 0.66 0.31 -0.55 7.97 8.77 2b4pA1 TRP 247 HA 0.13 0.42 1.00 -0.75 4.62 5.42 2b4pA1 TRP 247 HB2 0.01 0.03 -0.08 -0.04 3.23 3.15 2b4pA1 TRP 247 HB3 0.08 -0.11 0.05 -0.04 3.23 3.21 2b4pA1 TRP 247 HD1 0.14 -0.14 -0.71 -0.04 7.22 6.47 2b4pA1 TRP 247 HE1 0.18 -0.07 -0.38 -0.04 10.20 9.89 2b4pA1 TRP 247 HE3 -0.11 0.07 -0.13 -0.04 7.59 7.38 2b4pA1 TRP 247 HZ2 0.09 -0.04 -0.16 -0.04 7.44 7.30 2b4pA1 TRP 247 HZ3 0.10 0.10 -0.06 -0.04 7.13 7.23 2b4pA1 TRP 247 HH2 0.11 -0.08 -0.03 -0.04 7.19 7.15 2b4pA1 LEU 248 H -0.36 0.64 0.31 -0.55 8.37 8.41 2b4pA1 LEU 248 HA 0.15 0.12 1.06 -0.75 4.35 4.93 2b4pA1 LEU 248 HB2 -0.23 0.01 0.19 -0.04 1.64 1.57 2b4pA1 LEU 248 HB3 -0.66 -0.09 -0.05 -0.04 1.64 0.80 2b4pA1 LEU 248 HG -0.03 0.17 -0.17 -0.04 1.64 1.57 2b4pA1 LEU 248 HD13 0.25 -0.01 -0.07 -0.04 0.93 1.06 2b4pA1 LEU 248 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2b4pA1 HIS 249 H 0.27 0.71 0.25 -0.55 8.41 9.09 2b4pA1 HIS 249 HA 0.27 0.14 0.97 -0.75 4.63 5.26 2b4pA1 HIS 249 HB2 0.33 0.00 -0.07 -0.04 3.26 3.49 2b4pA1 HIS 249 HB3 0.22 0.01 0.17 -0.04 3.20 3.56 2b4pA1 HIS 249 HD2 0.30 -0.11 -0.26 -0.04 6.97 6.85 2b4pA1 HIS 249 HE1 0.46 0.08 -0.31 -0.04 7.75 7.94 2b4pA1 PHE 250 H 0.02 0.69 0.27 -0.55 8.34 8.77 2b4pA1 PHE 250 HA -0.05 0.19 0.78 -0.75 4.62 4.79 2b4pA1 PHE 250 HB2 -0.08 0.08 0.20 -0.04 3.15 3.32 2b4pA1 PHE 250 HB3 -0.11 -0.14 0.05 -0.04 3.06 2.82 2b4pA1 PHE 250 HD2 -0.15 0.07 0.01 -0.04 7.28 7.16 2b4pA1 PHE 250 HE2 -0.17 0.01 -0.08 -0.04 7.38 7.10 2b4pA1 PHE 250 HZ 0.21 0.05 -0.09 -0.04 7.32 7.44 2b4pA1 HIS 251 H -0.04 0.46 0.34 -0.55 8.41 8.62 2b4pA1 HIS 251 HA 0.07 0.11 0.58 -0.75 4.63 4.64 2b4pA1 HIS 251 HB2 0.21 0.25 -0.11 -0.04 3.26 3.57 2b4pA1 HIS 251 HB3 0.28 0.07 -0.42 -0.04 3.20 3.10 2b4pA1 HIS 251 HD2 0.41 0.08 -0.27 -0.04 6.97 7.14 2b4pA1 HIS 251 HE1 -0.19 -0.07 -0.13 -0.04 7.75 7.31 2b4pA1 CYS 252 H 0.12 0.28 0.08 -0.55 8.50 8.43 2b4pA1 CYS 252 HA -0.16 0.19 0.64 -0.75 4.58 4.50 2b4pA1 CYS 252 HB2 -0.07 -0.07 0.22 -0.04 2.97 3.01 2b4pA1 CYS 252 HB3 -0.09 0.15 -0.03 -0.04 2.97 2.96 2b4pA1 GLU 253 H -0.04 0.04 0.18 -0.55 8.60 8.24 2b4pA1 GLU 253 HA -0.04 0.25 0.72 -0.75 4.29 4.46 2b4pA1 GLU 253 HB2 -0.03 0.04 0.10 -0.04 2.09 2.17 2b4pA1 GLU 253 HB3 -0.02 -0.12 0.22 -0.04 1.99 2.03 2b4pA1 GLU 253 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 2b4pA1 GLU 253 HG3 0.00 0.05 -0.23 -0.04 2.34 2.12 2b4pA1 ALA 254 H 0.01 -0.10 0.17 -0.55 8.40 7.94 2b4pA1 ALA 254 HA 0.04 0.32 0.88 -0.75 4.34 4.83 2b4pA1 ALA 254 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 2b4pA1 GLY 255 H 0.05 -0.21 -0.10 -0.55 8.43 7.62 2b4pA1 GLY 255 HA2 0.09 0.03 0.08 -0.51 4.01 3.71 2b4pA1 GLY 255 HA3 0.11 0.30 0.06 -0.51 4.01 3.97 2b4pA1 VAL 256 H 0.04 -0.21 -0.12 -0.55 8.24 7.40 2b4pA1 VAL 256 HA 0.09 0.46 0.98 -0.75 4.13 4.90 2b4pA1 VAL 256 HB 0.03 -0.21 0.10 -0.04 2.12 2.00 2b4pA1 VAL 256 HG13 0.11 0.04 -0.16 -0.04 0.97 0.92 2b4pA1 VAL 256 HG23 0.10 0.07 -0.23 -0.04 0.95 0.85 2b4pA1 GLY 257 H -0.04 0.05 0.11 -0.55 8.43 8.00 2b4pA1 GLY 257 HA2 -0.17 0.19 0.32 -0.51 4.01 3.84 2b4pA1 GLY 257 HA3 -0.08 0.02 0.35 -0.51 4.01 3.79 2b4pA1 ARG 258 H -0.04 -0.01 0.05 -0.55 8.46 7.92 2b4pA1 ARG 258 HA -0.03 0.18 0.43 -0.75 4.34 4.17 2b4pA1 ARG 258 HB2 -0.06 -0.18 0.08 -0.04 1.90 1.70 2b4pA1 ARG 258 HB3 -0.04 0.14 -0.02 -0.04 1.80 1.84 2b4pA1 ARG 258 HG2 -0.06 0.16 -0.00 -0.04 1.67 1.72 2b4pA1 ARG 258 HG3 -0.07 -0.19 0.06 -0.04 1.67 1.43 2b4pA1 ARG 258 HD2 -0.10 0.24 -0.03 -0.04 3.22 3.30 2b4pA1 ARG 258 HD3 -0.08 0.20 -0.51 -0.04 3.22 2.79 2b4pA1 THR 259 H -0.01 -0.12 -0.38 -0.55 8.28 7.22 2b4pA1 THR 259 HA -0.06 0.09 0.21 -0.75 4.39 3.88 2b4pA1 THR 259 HB 0.04 0.03 -0.37 -0.04 4.32 3.97 2b4pA1 THR 259 HG23 0.06 0.05 -0.19 -0.04 1.22 1.10 2b4pA1 THR 260 H 0.06 0.37 -0.37 -0.55 8.28 7.80 2b4pA1 THR 260 HA 0.02 0.10 0.31 -0.75 4.39 4.07 2b4pA1 THR 260 HB 0.31 0.04 0.09 -0.04 4.32 4.72 2b4pA1 THR 260 HG23 0.19 0.06 -0.08 -0.04 1.22 1.35 2b4pA1 ALA 261 H 0.06 0.40 -0.22 -0.55 8.40 8.10 2b4pA1 ALA 261 HA -0.35 0.02 0.35 -0.75 4.34 3.61 2b4pA1 ALA 261 HB3 -0.48 0.01 0.09 -0.04 1.41 0.99 2b4pA1 PHE 262 H -0.23 0.47 -0.17 -0.55 8.34 7.86 2b4pA1 PHE 262 HA -0.74 0.03 0.54 -0.75 4.62 3.69 2b4pA1 PHE 262 HB2 -0.90 0.09 0.08 -0.04 3.15 2.38 2b4pA1 PHE 262 HB3 -1.52 0.03 -0.03 -0.04 3.06 1.50 2b4pA1 PHE 262 HD2 -1.01 0.15 -0.00 -0.04 7.28 6.38 2b4pA1 PHE 262 HE2 -0.38 -0.03 -0.06 -0.04 7.38 6.87 2b4pA1 PHE 262 HZ -0.35 -0.11 -0.15 -0.04 7.32 6.67 2b4pA1 MET 263 H -0.39 0.48 -0.15 -0.55 8.47 7.86 2b4pA1 MET 263 HA -0.29 0.07 0.46 -0.75 4.52 4.01 2b4pA1 MET 263 HB2 -0.09 0.04 0.10 -0.04 2.15 2.17 2b4pA1 MET 263 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 2b4pA1 MET 263 HG2 0.10 0.01 -0.06 -0.04 2.63 2.64 2b4pA1 MET 263 HG3 -0.20 0.12 -0.01 -0.04 2.56 2.43 2b4pA1 MET 263 HE3 0.06 0.00 -0.30 -0.04 2.10 1.82 2b4pA1 VAL 264 H -0.16 0.65 -0.17 -0.55 8.24 8.01 2b4pA1 VAL 264 HA -0.03 0.04 0.38 -0.75 4.13 3.76 2b4pA1 VAL 264 HB -0.14 0.12 0.14 -0.04 2.12 2.19 2b4pA1 VAL 264 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2b4pA1 VAL 264 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 2b4pA1 MET 265 H -0.37 0.48 -0.15 -0.55 8.47 7.89 2b4pA1 MET 265 HA -0.13 0.00 0.38 -0.75 4.52 4.02 2b4pA1 MET 265 HB2 -0.60 0.06 0.15 -0.04 2.15 1.72 2b4pA1 MET 265 HB3 -0.60 -0.04 -0.01 -0.04 2.03 1.35 2b4pA1 MET 265 HG2 -1.21 -0.05 0.01 -0.04 2.63 1.34 2b4pA1 MET 265 HG3 -0.76 0.29 0.09 -0.04 2.56 2.14 2b4pA1 MET 265 HE3 -1.84 -0.03 -0.16 -0.04 2.10 0.03 2b4pA1 THR 266 H -0.14 0.57 -0.23 -0.55 8.28 7.93 2b4pA1 THR 266 HA -0.07 0.01 0.40 -0.75 4.39 3.98 2b4pA1 THR 266 HB 0.08 0.08 0.09 -0.04 4.32 4.54 2b4pA1 THR 266 HG23 0.16 0.00 -0.06 -0.04 1.22 1.28 2b4pA1 ASP 267 H -0.02 0.53 -0.19 -0.55 8.40 8.16 2b4pA1 ASP 267 HA 0.01 0.04 0.36 -0.75 4.63 4.27 2b4pA1 ASP 267 HB2 0.00 0.14 0.11 -0.04 2.71 2.93 2b4pA1 ASP 267 HB3 0.02 0.02 0.05 -0.04 2.70 2.76 2b4pA1 MET 268 H 0.04 0.49 -0.26 -0.55 8.47 8.20 2b4pA1 MET 268 HA 0.08 0.06 0.26 -0.75 4.52 4.18 2b4pA1 MET 268 HB2 0.21 0.10 0.09 -0.04 2.15 2.51 2b4pA1 MET 268 HB3 0.11 -0.05 -0.06 -0.04 2.03 1.98 2b4pA1 MET 268 HG2 0.22 -0.04 -0.04 -0.04 2.63 2.73 2b4pA1 MET 268 HG3 0.12 0.20 -0.00 -0.04 2.56 2.83 2b4pA1 MET 268 HE3 0.11 -0.03 -0.07 -0.04 2.10 2.08 2b4pA1 LEU 269 H -0.00 0.47 -0.17 -0.55 8.37 8.13 2b4pA1 LEU 269 HA -0.01 -0.02 0.41 -0.75 4.35 3.98 2b4pA1 LEU 269 HB2 -0.41 0.11 0.14 -0.04 1.64 1.43 2b4pA1 LEU 269 HB3 -0.32 -0.01 -0.01 -0.04 1.64 1.25 2b4pA1 LEU 269 HG 0.07 0.06 0.04 -0.04 1.64 1.78 2b4pA1 LEU 269 HD13 -0.41 -0.03 -0.10 -0.04 0.93 0.35 2b4pA1 LEU 269 HD23 -0.16 -0.03 -0.02 -0.04 0.89 0.65 2b4pA1 LYS 270 H -0.01 0.52 -0.17 -0.55 8.42 8.20 2b4pA1 LYS 270 HA 0.10 0.07 0.55 -0.75 4.32 4.29 2b4pA1 LYS 270 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2b4pA1 LYS 270 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2b4pA1 LYS 270 HG2 0.28 -0.04 -0.02 -0.04 1.46 1.64 2b4pA1 LYS 270 HG3 0.10 0.08 0.04 -0.04 1.46 1.64 2b4pA1 LYS 270 HD2 0.16 -0.00 0.02 -0.04 1.69 1.83 2b4pA1 LYS 270 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 2b4pA1 LYS 270 HE2 -0.04 -0.09 -0.03 -0.04 2.99 2.79 2b4pA1 LYS 270 HE3 0.04 -0.08 0.03 -0.04 2.99 2.94 2b4pA1 ASN 271 H 0.02 0.48 -0.28 -0.55 8.53 8.20 2b4pA1 ASN 271 HA 0.01 0.10 0.86 -0.75 4.76 4.98 2b4pA1 ASN 271 HB2 0.03 0.13 0.16 -0.04 2.88 3.16 2b4pA1 ASN 271 HB3 0.02 -0.17 0.11 -0.04 2.79 2.71 2b4pA1 ASN 271 HD21 -0.02 0.06 -0.12 -0.04 7.03 6.90 2b4pA1 ASN 271 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2b4pA1 PRO 272 HA -0.01 0.13 0.41 -0.51 4.44 4.45 2b4pA1 PRO 272 HB2 -0.08 -0.06 -0.01 -0.04 2.28 2.09 2b4pA1 PRO 272 HB3 -0.06 0.10 0.07 -0.04 2.02 2.09 2b4pA1 PRO 272 HG2 -0.02 -0.09 -0.01 -0.04 2.03 1.86 2b4pA1 PRO 272 HG3 -0.02 0.06 -0.00 -0.04 2.03 2.03 2b4pA1 PRO 272 HD2 0.01 0.16 -0.15 -0.04 3.68 3.66 2b4pA1 PRO 272 HD3 0.01 0.36 -0.43 -0.04 3.65 3.55 2b4pA1 SER 273 H 0.01 0.09 -0.38 -0.55 8.46 7.63 2b4pA1 SER 273 HA 0.01 0.14 0.60 -0.75 4.49 4.48 2b4pA1 SER 273 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 2b4pA1 SER 273 HB3 -0.00 0.01 0.02 -0.04 3.93 3.91 2b4pA1 VAL 274 H 0.05 0.49 -0.20 -0.55 8.24 8.03 2b4pA1 VAL 274 HA 0.05 -0.05 0.59 -0.75 4.13 3.97 2b4pA1 VAL 274 HB 0.06 0.22 0.08 -0.04 2.12 2.43 2b4pA1 VAL 274 HG13 0.05 0.00 -0.08 -0.04 0.97 0.91 2b4pA1 VAL 274 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.92 2b4pA1 SER 275 H 0.05 0.03 0.18 -0.55 8.46 8.17 2b4pA1 SER 275 HA 0.07 0.19 0.39 -0.75 4.49 4.39 2b4pA1 SER 275 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 2b4pA1 SER 275 HB3 0.03 0.13 0.17 -0.04 3.93 4.22 2b4pA1 LEU 276 H -0.22 0.19 0.18 -0.55 8.37 7.97 2b4pA1 LEU 276 HA -0.15 0.18 0.43 -0.75 4.35 4.05 2b4pA1 LEU 276 HB2 -1.02 0.11 0.15 -0.04 1.64 0.84 2b4pA1 LEU 276 HB3 -0.31 -0.07 0.15 -0.04 1.64 1.36 2b4pA1 LEU 276 HG -0.14 -0.05 -0.17 -0.04 1.64 1.23 2b4pA1 LEU 276 HD13 -0.17 0.01 -0.01 -0.04 0.93 0.72 2b4pA1 LEU 276 HD23 -0.25 0.01 0.01 -0.04 0.89 0.62 2b4pA1 LYS 277 H -0.06 0.09 -0.11 -0.55 8.42 7.79 2b4pA1 LYS 277 HA 0.08 0.07 0.34 -0.75 4.32 4.06 2b4pA1 LYS 277 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 2b4pA1 LYS 277 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 2b4pA1 LYS 277 HG2 -0.38 0.01 -0.25 -0.04 1.46 0.80 2b4pA1 LYS 277 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 2b4pA1 LYS 277 HD2 -0.26 0.01 -0.00 -0.04 1.69 1.40 2b4pA1 LYS 277 HD3 -0.42 0.00 -0.04 -0.04 1.68 1.18 2b4pA1 LYS 277 HE2 -2.06 0.01 -0.06 -0.04 2.99 0.84 2b4pA1 LYS 277 HE3 -0.64 0.00 -0.01 -0.04 2.99 2.30 2b4pA1 ASP 278 H 0.05 0.06 -0.29 -0.55 8.40 7.67 2b4pA1 ASP 278 HA 0.17 0.02 0.41 -0.75 4.63 4.48 2b4pA1 ASP 278 HB2 0.07 0.09 0.11 -0.04 2.71 2.93 2b4pA1 ASP 278 HB3 0.08 0.17 0.04 -0.04 2.70 2.95 2b4pA1 ILE 279 H 0.07 0.48 -0.23 -0.55 8.25 8.01 2b4pA1 ILE 279 HA 0.07 0.08 0.35 -0.75 4.18 3.93 2b4pA1 ILE 279 HB 0.05 0.04 0.11 -0.04 1.89 2.05 2b4pA1 ILE 279 HG12 0.08 0.13 -0.13 -0.04 1.49 1.53 2b4pA1 ILE 279 HG13 0.11 0.03 -0.14 -0.04 1.21 1.16 2b4pA1 ILE 279 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.77 2b4pA1 ILE 279 HD13 0.06 0.01 -0.15 -0.04 0.88 0.75 2b4pA1 LEU 280 H 0.08 0.60 -0.08 -0.55 8.37 8.42 2b4pA1 LEU 280 HA 0.04 0.03 0.36 -0.75 4.35 4.02 2b4pA1 LEU 280 HB2 0.14 0.06 0.06 -0.04 1.64 1.86 2b4pA1 LEU 280 HB3 -0.23 -0.16 -0.06 -0.04 1.64 1.14 2b4pA1 LEU 280 HG -0.02 0.25 0.01 -0.04 1.64 1.84 2b4pA1 LEU 280 HD13 -0.14 -0.03 -0.24 -0.04 0.93 0.47 2b4pA1 LEU 280 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.69 2b4pA1 TYR 281 H 0.38 0.61 -0.12 -0.55 8.29 8.61 2b4pA1 TYR 281 HA 0.20 -0.01 0.43 -0.75 4.56 4.42 2b4pA1 TYR 281 HB2 0.17 0.16 0.16 -0.04 3.06 3.51 2b4pA1 TYR 281 HB3 0.17 0.04 -0.07 -0.04 2.98 3.08 2b4pA1 TYR 281 HD2 0.14 0.09 -0.01 -0.04 7.15 7.33 2b4pA1 TYR 281 HE2 -0.02 0.08 -0.00 -0.04 6.85 6.87 2b4pA1 ARG 282 H 0.20 0.62 -0.10 -0.55 8.46 8.62 2b4pA1 ARG 282 HA 0.10 0.03 0.37 -0.75 4.34 4.08 2b4pA1 ARG 282 HB2 0.06 -0.01 -0.01 -0.04 1.90 1.90 2b4pA1 ARG 282 HB3 0.10 -0.00 0.06 -0.04 1.80 1.91 2b4pA1 ARG 282 HG2 0.08 0.11 0.18 -0.04 1.67 2.00 2b4pA1 ARG 282 HG3 0.05 -0.04 -0.14 -0.04 1.67 1.50 2b4pA1 ARG 282 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2b4pA1 ARG 282 HD3 0.07 -0.01 -0.13 -0.04 3.22 3.11 2b4pA1 GLN 283 H 0.09 0.57 -0.14 -0.55 8.47 8.44 2b4pA1 GLN 283 HA 0.04 0.06 0.35 -0.75 4.36 4.05 2b4pA1 GLN 283 HB2 0.07 0.07 0.06 -0.04 2.15 2.30 2b4pA1 GLN 283 HB3 0.06 -0.09 -0.04 -0.04 2.02 1.91 2b4pA1 GLN 283 HG2 0.04 0.13 0.01 -0.04 2.40 2.54 2b4pA1 GLN 283 HG3 0.02 -0.09 -0.14 -0.04 2.39 2.15 2b4pA1 GLN 283 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.82 2b4pA1 GLN 283 HE22 0.02 0.02 -0.09 -0.04 7.69 7.60 2b4pA1 HIS 284 H 0.13 0.32 -0.46 -0.55 8.41 7.85 2b4pA1 HIS 284 HA -0.06 0.10 0.35 -0.75 4.63 4.26 2b4pA1 HIS 284 HB2 -0.17 -0.03 -0.14 -0.04 3.26 2.89 2b4pA1 HIS 284 HB3 -0.08 0.12 0.13 -0.04 3.20 3.32 2b4pA1 HIS 284 HD2 -0.30 0.03 -0.07 -0.04 6.97 6.59 2b4pA1 HIS 284 HE1 0.10 -0.06 0.00 -0.04 7.75 7.75 2b4pA1 GLU 285 H -0.02 0.57 -0.02 -0.55 8.60 8.58 2b4pA1 GLU 285 HA -0.33 0.07 0.32 -0.75 4.29 3.60 2b4pA1 GLU 285 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2b4pA1 GLU 285 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 2b4pA1 GLU 285 HG2 -0.07 -0.12 -0.08 -0.04 2.34 2.03 2b4pA1 GLU 285 HG3 0.07 0.30 0.10 -0.04 2.34 2.76 2b4pA1 ILE 286 H -0.04 0.31 -0.47 -0.55 8.25 7.50 2b4pA1 ILE 286 HA -0.02 0.24 0.78 -0.75 4.18 4.43 2b4pA1 ILE 286 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 2b4pA1 ILE 286 HG12 0.01 0.17 -0.00 -0.04 1.49 1.63 2b4pA1 ILE 286 HG13 0.00 -0.02 -0.30 -0.04 1.21 0.85 2b4pA1 ILE 286 HG23 0.02 0.04 -0.19 -0.04 0.93 0.75 2b4pA1 ILE 286 HD13 0.02 -0.04 -0.22 -0.04 0.88 0.60 2b4pA1 GLY 287 H -0.11 0.37 -0.41 -0.55 8.43 7.73 2b4pA1 GLY 287 HA2 -0.04 -0.05 0.21 -0.51 4.01 3.62 2b4pA1 GLY 287 HA3 0.01 0.18 0.88 -0.51 4.01 4.56 2b4pA1 GLY 288 H -0.01 0.27 0.16 -0.55 8.43 8.30 2b4pA1 GLY 288 HA2 0.10 0.12 0.78 -0.51 4.01 4.50 2b4pA1 GLY 288 HA3 0.08 0.05 0.34 -0.51 4.01 3.97 2b4pA1 PHE 289 H 0.19 0.07 0.11 -0.55 8.34 8.16 2b4pA1 PHE 289 HA -0.05 0.08 0.50 -0.75 4.62 4.39 2b4pA1 PHE 289 HB2 -0.08 -0.08 -0.07 -0.04 3.15 2.89 2b4pA1 PHE 289 HB3 -0.35 0.01 -0.08 -0.04 3.06 2.60 2b4pA1 PHE 289 HD2 -0.78 -0.02 -0.22 -0.04 7.28 6.22 2b4pA1 PHE 289 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.23 2b4pA1 PHE 289 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.35 2b4pA1 TYR 290 H -1.99 0.12 0.08 -0.55 8.29 5.95 2b4pA1 TYR 290 HA -0.62 0.25 0.86 -0.75 4.56 4.29 2b4pA1 TYR 290 HB2 -2.00 0.05 0.01 -0.04 3.06 1.08 2b4pA1 TYR 290 HB3 -3.13 -0.02 0.12 -0.04 2.98 -0.09 2b4pA1 TYR 290 HD2 -0.55 0.13 -0.15 -0.04 7.15 6.54 2b4pA1 TYR 290 HE2 -0.14 0.13 -0.31 -0.04 6.85 6.49 2b4pA1 TYR 291 H -0.47 0.23 -0.01 -0.55 8.29 7.49 2b4pA1 TYR 291 HA -0.08 0.18 0.54 -0.75 4.56 4.45 2b4pA1 TYR 291 HB2 -0.12 0.03 0.01 -0.04 3.06 2.94 2b4pA1 TYR 291 HB3 -0.06 0.01 0.12 -0.04 2.98 3.00 2b4pA1 TYR 291 HD2 0.14 0.06 -0.17 -0.04 7.15 7.14 2b4pA1 TYR 291 HE2 0.16 -0.05 -0.13 -0.04 6.85 6.78 2b4pA1 GLY 292 H -1.89 0.06 -0.49 -0.55 8.43 5.56 2b4pA1 GLY 292 HA2 -0.15 0.17 0.77 -0.51 4.01 4.30 2b4pA1 GLY 292 HA3 -0.36 0.00 0.24 -0.51 4.01 3.38 2b4pA1 GLU 293 H 0.12 0.06 0.11 -0.55 8.60 8.34 2b4pA1 GLU 293 HA 0.15 0.06 0.50 -0.75 4.29 4.24 2b4pA1 GLU 293 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 2b4pA1 GLU 293 HB3 0.06 0.04 -0.03 -0.04 1.99 2.02 2b4pA1 GLU 293 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2b4pA1 GLU 293 HG3 0.05 -0.02 -0.00 -0.04 2.34 2.33 2b4pA1 PHE 294 H -0.01 0.23 0.22 -0.55 8.34 8.23 2b4pA1 PHE 294 HA 0.04 0.16 0.42 -0.75 4.62 4.48 2b4pA1 PHE 294 HB2 0.11 0.11 0.10 -0.04 3.15 3.43 2b4pA1 PHE 294 HB3 0.24 0.09 -0.29 -0.04 3.06 3.06 2b4pA1 PHE 294 HD2 0.03 0.26 -0.18 -0.04 7.28 7.34 2b4pA1 PHE 294 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.18 2b4pA1 PHE 294 HZ -0.19 -0.09 -0.08 -0.04 7.32 6.92 2b4pA1 PRO 295 HA -0.21 0.02 0.55 -0.51 4.44 4.28 2b4pA1 PRO 295 HB2 -0.13 0.00 0.06 -0.04 2.28 2.17 2b4pA1 PRO 295 HB3 -0.19 -0.00 0.08 -0.04 2.02 1.87 2b4pA1 PRO 295 HG2 0.06 0.13 0.15 -0.04 2.03 2.32 2b4pA1 PRO 295 HG3 -0.69 0.02 0.05 -0.04 2.03 1.36 2b4pA1 PRO 295 HD2 0.22 0.22 0.10 -0.04 3.68 4.17 2b4pA1 PRO 295 HD3 -0.09 0.10 0.07 -0.04 3.65 3.69 2b4pA1 ILE 296 H -0.44 0.20 0.27 -0.55 8.25 7.73 2b4pA1 ILE 296 HA -0.52 0.04 0.39 -0.75 4.18 3.34 2b4pA1 ILE 296 HB -0.22 -0.03 0.15 -0.04 1.89 1.75 2b4pA1 ILE 296 HG12 -0.83 0.00 -0.02 -0.04 1.49 0.60 2b4pA1 ILE 296 HG13 -0.78 0.24 0.14 -0.04 1.21 0.76 2b4pA1 ILE 296 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.57 2b4pA1 ILE 296 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.73 2b4pA1 LYS 297 H -0.06 0.21 0.17 -0.55 8.42 8.19 2b4pA1 LYS 297 HA -0.05 0.15 0.91 -0.75 4.32 4.57 2b4pA1 LYS 297 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2b4pA1 LYS 297 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.67 2b4pA1 LYS 297 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.23 2b4pA1 LYS 297 HG3 -0.04 0.25 -0.38 -0.04 1.46 1.25 2b4pA1 LYS 297 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2b4pA1 LYS 297 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2b4pA1 LYS 297 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2b4pA1 LYS 297 HE3 0.00 0.12 -0.02 -0.04 2.99 3.06 2b4pA1 THR 298 H -0.03 0.26 0.09 -0.55 8.28 8.05 2b4pA1 THR 298 HA -0.01 0.20 0.98 -0.75 4.39 4.80 2b4pA1 THR 298 HB -0.04 -0.02 -0.10 -0.04 4.32 4.11 2b4pA1 THR 298 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.97 2b4pA1 LYS 299 H -0.01 0.11 0.11 -0.55 8.42 8.08 2b4pA1 LYS 299 HA 0.00 0.18 0.56 -0.75 4.32 4.31 2b4pA1 LYS 299 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 2b4pA1 LYS 299 HB3 0.02 -0.02 0.13 -0.04 1.79 1.89 2b4pA1 LYS 299 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 2b4pA1 LYS 299 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 2b4pA1 LYS 299 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2b4pA1 LYS 299 HD3 0.03 0.01 0.03 -0.04 1.68 1.72 2b4pA1 LYS 299 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 2b4pA1 LYS 299 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2b4pA1 ASP 300 H 0.01 0.20 0.17 -0.55 8.40 8.23 2b4pA1 ASP 300 HA 0.02 0.13 0.35 -0.75 4.63 4.37 2b4pA1 ASP 300 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 2b4pA1 ASP 300 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2b4pA1 LYS 301 H 0.04 0.07 -0.20 -0.55 8.42 7.77 2b4pA1 LYS 301 HA 0.07 0.14 0.40 -0.75 4.32 4.17 2b4pA1 LYS 301 HB2 0.07 0.06 0.08 -0.04 1.87 2.05 2b4pA1 LYS 301 HB3 0.04 0.02 0.09 -0.04 1.79 1.89 2b4pA1 LYS 301 HG2 0.05 -0.13 -0.03 -0.04 1.46 1.32 2b4pA1 LYS 301 HG3 0.07 0.04 -0.23 -0.04 1.46 1.31 2b4pA1 LYS 301 HD2 0.16 0.03 -0.01 -0.04 1.69 1.82 2b4pA1 LYS 301 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 2b4pA1 LYS 301 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 2b4pA1 LYS 301 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 2b4pA1 ASP 302 H 0.01 0.38 -0.52 -0.55 8.40 7.72 2b4pA1 ASP 302 HA -0.13 0.19 0.80 -0.75 4.63 4.73 2b4pA1 ASP 302 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.67 2b4pA1 ASP 302 HB3 -0.22 -0.03 0.18 -0.04 2.70 2.58 2b4pA1 SER 303 H 0.04 0.50 -0.29 -0.55 8.46 8.16 2b4pA1 SER 303 HA -0.02 0.02 0.29 -0.75 4.49 4.02 2b4pA1 SER 303 HB2 0.04 -0.03 0.09 -0.04 3.95 4.00 2b4pA1 SER 303 HB3 0.03 0.06 0.14 -0.04 3.93 4.11 2b4pA1 TRP 304 H 0.17 0.16 -0.43 -0.55 7.97 7.33 2b4pA1 TRP 304 HA 0.06 0.09 0.38 -0.75 4.62 4.40 2b4pA1 TRP 304 HB2 0.11 0.01 0.05 -0.04 3.23 3.36 2b4pA1 TRP 304 HB3 0.03 0.03 0.04 -0.04 3.23 3.30 2b4pA1 TRP 304 HD1 -0.04 0.10 0.03 -0.04 7.22 7.27 2b4pA1 TRP 304 HE1 -0.14 0.03 0.04 -0.04 10.20 10.09 2b4pA1 TRP 304 HE3 0.16 -0.03 -0.25 -0.04 7.59 7.42 2b4pA1 TRP 304 HZ2 -0.49 -0.04 0.01 -0.04 7.44 6.87 2b4pA1 TRP 304 HZ3 -0.24 0.03 -0.07 -0.04 7.13 6.81 2b4pA1 TRP 304 HH2 -0.73 0.05 -0.02 -0.04 7.19 6.44 2b4pA1 LYS 305 H -0.73 0.53 -0.30 -0.55 8.42 7.37 2b4pA1 LYS 305 HA -0.44 0.11 0.51 -0.75 4.32 3.74 2b4pA1 LYS 305 HB2 -0.36 0.12 0.08 -0.04 1.87 1.67 2b4pA1 LYS 305 HB3 -0.59 -0.04 0.05 -0.04 1.79 1.17 2b4pA1 LYS 305 HG2 -2.35 0.01 0.01 -0.04 1.46 -0.90 2b4pA1 LYS 305 HG3 -2.00 -0.01 0.06 -0.04 1.46 -0.52 2b4pA1 LYS 305 HD2 -0.34 0.01 0.05 -0.04 1.69 1.37 2b4pA1 LYS 305 HD3 -0.42 -0.02 0.02 -0.04 1.68 1.22 2b4pA1 LYS 305 HE2 -0.82 0.01 0.01 -0.04 2.99 2.14 2b4pA1 LYS 305 HE3 -0.42 -0.00 0.02 -0.04 2.99 2.55 2b4pA1 THR 306 H -0.04 0.33 -0.24 -0.55 8.28 7.79 2b4pA1 THR 306 HA 0.21 0.02 0.27 -0.75 4.39 4.14 2b4pA1 THR 306 HB 0.03 0.05 0.13 -0.04 4.32 4.48 2b4pA1 THR 306 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 2b4pA1 LYS 307 H 0.01 0.25 -0.11 -0.55 8.42 8.01 2b4pA1 LYS 307 HA 0.04 0.07 0.42 -0.75 4.32 4.10 2b4pA1 LYS 307 HB2 -0.06 0.00 0.09 -0.04 1.87 1.87 2b4pA1 LYS 307 HB3 -0.07 0.04 0.10 -0.04 1.79 1.82 2b4pA1 LYS 307 HG2 -0.31 0.10 0.00 -0.04 1.46 1.22 2b4pA1 LYS 307 HG3 -0.60 -0.03 -0.29 -0.04 1.46 0.49 2b4pA1 LYS 307 HD2 -0.41 -0.03 -0.03 -0.04 1.69 1.17 2b4pA1 LYS 307 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.47 2b4pA1 LYS 307 HE2 -0.19 0.05 -0.04 -0.04 2.99 2.76 2b4pA1 LYS 307 HE3 -0.53 -0.08 -0.10 -0.04 2.99 2.24 2b4pA1 TYR 308 H 0.08 0.31 -0.32 -0.55 8.29 7.80 2b4pA1 TYR 308 HA 0.22 -0.04 0.59 -0.75 4.56 4.58 2b4pA1 TYR 308 HB2 0.01 0.17 0.19 -0.04 3.06 3.38 2b4pA1 TYR 308 HB3 0.14 0.05 0.19 -0.04 2.98 3.33 2b4pA1 TYR 308 HD2 0.32 0.03 0.09 -0.04 7.15 7.54 2b4pA1 TYR 308 HE2 0.43 -0.07 -0.09 -0.04 6.85 7.08 2b4pA1 TYR 309 H 0.18 0.52 -0.07 -0.55 8.29 8.38 2b4pA1 TYR 309 HA 0.25 0.03 0.52 -0.75 4.56 4.61 2b4pA1 TYR 309 HB2 0.09 0.16 0.16 -0.04 3.06 3.43 2b4pA1 TYR 309 HB3 0.19 0.01 -0.03 -0.04 2.98 3.10 2b4pA1 TYR 309 HD2 0.16 -0.01 -0.14 -0.04 7.15 7.12 2b4pA1 TYR 309 HE2 -0.11 -0.05 -0.06 -0.04 6.85 6.59 2b4pA1 ARG 310 H 0.19 0.43 -0.09 -0.55 8.46 8.44 2b4pA1 ARG 310 HA 0.11 0.06 0.42 -0.75 4.34 4.17 2b4pA1 ARG 310 HB2 0.10 0.08 0.17 -0.04 1.90 2.21 2b4pA1 ARG 310 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 2b4pA1 ARG 310 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 2b4pA1 ARG 310 HG3 0.07 0.17 0.05 -0.04 1.67 1.92 2b4pA1 ARG 310 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2b4pA1 ARG 310 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2b4pA1 GLU 311 H 0.14 0.46 -0.19 -0.55 8.60 8.47 2b4pA1 GLU 311 HA -0.07 0.02 0.44 -0.75 4.29 3.93 2b4pA1 GLU 311 HB2 -0.02 0.09 0.17 -0.04 2.09 2.29 2b4pA1 GLU 311 HB3 0.14 0.12 0.20 -0.04 1.99 2.40 2b4pA1 GLU 311 HG2 -0.12 0.06 -0.10 -0.04 2.34 2.14 2b4pA1 GLU 311 HG3 -0.46 -0.06 0.10 -0.04 2.34 1.87 2b4pA1 LYS 312 H 0.19 0.48 -0.24 -0.55 8.42 8.30 2b4pA1 LYS 312 HA 0.00 -0.04 0.38 -0.75 4.32 3.90 2b4pA1 LYS 312 HB2 0.42 0.20 0.15 -0.04 1.87 2.60 2b4pA1 LYS 312 HB3 0.48 -0.02 -0.04 -0.04 1.79 2.17 2b4pA1 LYS 312 HG2 0.49 -0.07 -0.08 -0.04 1.46 1.76 2b4pA1 LYS 312 HG3 0.34 0.09 0.06 -0.04 1.46 1.91 2b4pA1 LYS 312 HD2 0.31 0.04 -0.06 -0.04 1.69 1.93 2b4pA1 LYS 312 HD3 0.61 -0.01 -0.09 -0.04 1.68 2.15 2b4pA1 LYS 312 HE2 0.19 -0.01 -0.36 -0.04 2.99 2.77 2b4pA1 LYS 312 HE3 0.15 0.08 -0.46 -0.04 2.99 2.71 2b4pA1 ILE 313 H 0.15 0.41 -0.25 -0.55 8.25 8.02 2b4pA1 ILE 313 HA 0.09 0.18 0.42 -0.75 4.18 4.12 2b4pA1 ILE 313 HB 0.08 0.10 0.14 -0.04 1.89 2.16 2b4pA1 ILE 313 HG12 0.19 0.12 -0.31 -0.04 1.49 1.46 2b4pA1 ILE 313 HG13 0.29 0.05 -0.00 -0.04 1.21 1.50 2b4pA1 ILE 313 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 2b4pA1 ILE 313 HD13 0.13 -0.05 -0.06 -0.04 0.88 0.86 2b4pA1 VAL 314 H -0.05 0.41 -0.13 -0.55 8.24 7.92 2b4pA1 VAL 314 HA -0.05 0.04 0.46 -0.75 4.13 3.83 2b4pA1 VAL 314 HB -0.10 0.06 0.15 -0.04 2.12 2.18 2b4pA1 VAL 314 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 2b4pA1 VAL 314 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 2b4pA1 MET 315 H -0.38 0.58 -0.10 -0.55 8.47 8.02 2b4pA1 MET 315 HA -0.31 0.02 0.44 -0.75 4.52 3.93 2b4pA1 MET 315 HB2 -1.74 0.06 0.12 -0.04 2.15 0.55 2b4pA1 MET 315 HB3 -2.25 -0.02 0.02 -0.04 2.03 -0.26 2b4pA1 MET 315 HG2 -0.48 0.18 0.02 -0.04 2.63 2.31 2b4pA1 MET 315 HG3 -0.86 -0.05 -0.00 -0.04 2.56 1.60 2b4pA1 MET 315 HE3 0.17 0.01 -0.00 -0.04 2.10 2.24 2b4pA1 ILE 316 H -0.45 0.60 -0.16 -0.55 8.25 7.69 2b4pA1 ILE 316 HA -0.22 0.00 0.46 -0.75 4.18 3.67 2b4pA1 ILE 316 HB -0.10 0.22 0.22 -0.04 1.89 2.18 2b4pA1 ILE 316 HG12 -0.33 0.10 0.11 -0.04 1.49 1.33 2b4pA1 ILE 316 HG13 -0.14 0.02 0.04 -0.04 1.21 1.09 2b4pA1 ILE 316 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 2b4pA1 ILE 316 HD13 -0.26 -0.04 0.01 -0.04 0.88 0.56 2b4pA1 GLU 317 H -0.07 0.42 -0.17 -0.55 8.60 8.23 2b4pA1 GLU 317 HA 0.06 0.01 0.45 -0.75 4.29 4.05 2b4pA1 GLU 317 HB2 0.02 0.15 0.15 -0.04 2.09 2.37 2b4pA1 GLU 317 HB3 0.05 -0.05 0.08 -0.04 1.99 2.02 2b4pA1 GLU 317 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.24 2b4pA1 GLU 317 HG3 -0.03 0.31 0.16 -0.04 2.34 2.74 2b4pA1 GLN 318 H 0.04 0.35 -0.25 -0.55 8.47 8.07 2b4pA1 GLN 318 HA 0.29 0.05 0.46 -0.75 4.36 4.41 2b4pA1 GLN 318 HB2 0.13 0.06 0.14 -0.04 2.15 2.44 2b4pA1 GLN 318 HB3 0.40 0.05 0.10 -0.04 2.02 2.53 2b4pA1 GLN 318 HG2 0.19 -0.03 -0.00 -0.04 2.40 2.52 2b4pA1 GLN 318 HG3 0.64 -0.03 -0.02 -0.04 2.39 2.95 2b4pA1 GLN 318 HE21 0.05 -0.02 -0.15 -0.04 6.97 6.81 2b4pA1 GLN 318 HE22 -0.02 0.37 -0.03 -0.04 7.69 7.96 2b4pA1 PHE 319 H 0.25 0.60 -0.10 -0.55 8.34 8.53 2b4pA1 PHE 319 HA 0.03 -0.00 0.46 -0.75 4.62 4.36 2b4pA1 PHE 319 HB2 -0.27 0.01 0.12 -0.04 3.15 2.97 2b4pA1 PHE 319 HB3 -0.07 0.12 0.13 -0.04 3.06 3.20 2b4pA1 PHE 319 HD2 -0.94 0.01 -0.09 -0.04 7.28 6.22 2b4pA1 PHE 319 HE2 -0.37 0.04 -0.01 -0.04 7.38 7.00 2b4pA1 PHE 319 HZ -0.18 0.05 -0.04 -0.04 7.32 7.10 2b4pA1 TYR 320 H 0.27 0.46 -0.18 -0.55 8.29 8.30 2b4pA1 TYR 320 HA -0.04 0.05 0.42 -0.75 4.56 4.23 2b4pA1 TYR 320 HB2 0.05 0.01 0.12 -0.04 3.06 3.20 2b4pA1 TYR 320 HB3 0.04 0.14 0.18 -0.04 2.98 3.30 2b4pA1 TYR 320 HD2 0.02 0.05 -0.07 -0.04 7.15 7.10 2b4pA1 TYR 320 HE2 0.00 0.11 -0.02 -0.04 6.85 6.91 2b4pA1 ARG 321 H 0.19 0.42 -0.28 -0.55 8.46 8.23 2b4pA1 ARG 321 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 2b4pA1 ARG 321 HB2 0.23 0.04 0.14 -0.04 1.90 2.28 2b4pA1 ARG 321 HB3 0.34 0.18 0.16 -0.04 1.80 2.43 2b4pA1 ARG 321 HG2 0.26 -0.02 -0.11 -0.04 1.67 1.75 2b4pA1 ARG 321 HG3 0.17 -0.05 0.04 -0.04 1.67 1.78 2b4pA1 ARG 321 HD2 0.24 -0.04 -0.01 -0.04 3.22 3.37 2b4pA1 ARG 321 HD3 0.52 0.06 -0.01 -0.04 3.22 3.75 2b4pA1 TYR 322 H -0.12 0.49 -0.14 -0.55 8.29 7.97 2b4pA1 TYR 322 HA -1.65 0.00 0.36 -0.75 4.56 2.51 2b4pA1 TYR 322 HB2 -0.54 0.01 0.09 -0.04 3.06 2.57 2b4pA1 TYR 322 HB3 -0.51 0.17 0.20 -0.04 2.98 2.81 2b4pA1 TYR 322 HD2 -1.07 0.05 -0.08 -0.04 7.15 6.00 2b4pA1 TYR 322 HE2 -0.05 0.06 -0.17 -0.04 6.85 6.64 2b4pA1 VAL 323 H -0.48 0.55 -0.16 -0.55 8.24 7.60 2b4pA1 VAL 323 HA -0.37 -0.02 0.38 -0.75 4.13 3.36 2b4pA1 VAL 323 HB -0.39 0.13 0.14 -0.04 2.12 1.95 2b4pA1 VAL 323 HG13 -0.14 0.03 -0.16 -0.04 0.97 0.66 2b4pA1 VAL 323 HG23 -0.46 0.01 -0.04 -0.04 0.95 0.42 2b4pA1 GLN 324 H -0.47 0.53 -0.09 -0.55 8.47 7.90 2b4pA1 GLN 324 HA -0.29 0.03 0.40 -0.75 4.36 3.75 2b4pA1 GLN 324 HB2 -0.28 0.07 0.16 -0.04 2.15 2.06 2b4pA1 GLN 324 HB3 -0.21 -0.08 0.08 -0.04 2.02 1.77 2b4pA1 GLN 324 HG2 -0.96 0.34 0.15 -0.04 2.40 1.88 2b4pA1 GLN 324 HG3 -0.59 -0.12 0.02 -0.04 2.39 1.65 2b4pA1 GLN 324 HE21 -0.21 0.34 0.14 -0.04 6.97 7.20 2b4pA1 GLN 324 HE22 -0.67 -0.03 0.05 -0.04 7.69 6.99 2b4pA1 GLU 325 H -0.41 0.50 -0.26 -0.55 8.60 7.87 2b4pA1 GLU 325 HA -0.18 0.08 0.64 -0.75 4.29 4.08 2b4pA1 GLU 325 HB2 -0.34 0.12 0.10 -0.04 2.09 1.93 2b4pA1 GLU 325 HB3 -0.09 -0.08 0.05 -0.04 1.99 1.84 2b4pA1 GLU 325 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 2b4pA1 GLU 325 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.25 2b4pA1 ASN 326 H -0.63 0.48 -0.04 -0.55 8.53 7.79 2b4pA1 ASN 326 HA -0.38 0.16 1.03 -0.75 4.76 4.82 2b4pA1 ASN 326 HB2 -1.16 0.18 0.06 -0.04 2.88 1.92 2b4pA1 ASN 326 HB3 -0.50 -0.15 0.12 -0.04 2.79 2.22 2b4pA1 ASN 326 HD21 -1.32 -0.05 -0.09 -0.04 7.03 5.53 2b4pA1 ASN 326 HD22 -1.36 0.37 0.08 -0.04 7.74 6.79 2b4pA1 ARG 327 H -0.53 0.51 0.04 -0.55 8.46 7.93 2b4pA1 ARG 327 HA -1.41 0.04 0.44 -0.75 4.34 2.65 2b4pA1 ARG 327 HB2 -0.22 0.01 0.09 -0.04 1.90 1.74 2b4pA1 ARG 327 HB3 -0.31 0.11 0.17 -0.04 1.80 1.73 2b4pA1 ARG 327 HG2 -0.28 -0.02 0.10 -0.04 1.67 1.44 2b4pA1 ARG 327 HG3 -0.19 -0.05 -0.12 -0.04 1.67 1.27 2b4pA1 ARG 327 HD2 -0.11 0.02 -0.00 -0.04 3.22 3.09 2b4pA1 ARG 327 HD3 -0.20 0.10 -0.10 -0.04 3.22 2.97 2b4pA1 ALA 328 H -0.29 0.17 -0.21 -0.55 8.40 7.52 2b4pA1 ALA 328 HA -0.15 0.08 0.33 -0.75 4.34 3.85 2b4pA1 ALA 328 HB3 -0.13 0.01 0.04 -0.04 1.41 1.30 2b4pA1 ASP 329 H -0.22 0.14 -0.26 -0.55 8.40 7.51 2b4pA1 ASP 329 HA -0.08 0.20 0.72 -0.75 4.63 4.71 2b4pA1 ASP 329 HB2 -0.05 0.01 0.15 -0.04 2.71 2.78 2b4pA1 ASP 329 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.62 2b4pA1 GLY 330 H -0.25 0.48 -0.55 -0.55 8.43 7.56 2b4pA1 GLY 330 HA2 -0.08 0.10 0.30 -0.51 4.01 3.82 2b4pA1 GLY 330 HA3 -0.03 0.06 0.47 -0.51 4.01 4.00 2b4pA1 TYR 331 H -0.45 0.41 -0.02 -0.55 8.29 7.68 2b4pA1 TYR 331 HA -0.07 -0.00 0.28 -0.75 4.56 4.02 2b4pA1 TYR 331 HB2 0.02 0.23 -0.09 -0.04 3.06 3.18 2b4pA1 TYR 331 HB3 0.09 -0.08 0.06 -0.04 2.98 3.00 2b4pA1 TYR 331 HD2 -0.11 0.03 -0.18 -0.04 7.15 6.84 2b4pA1 TYR 331 HE2 -0.27 0.02 -0.06 -0.04 6.85 6.49 2b4pA1 GLN 332 H -0.01 0.07 -0.17 -0.55 8.47 7.82 2b4pA1 GLN 332 HA 0.07 0.12 0.34 -0.75 4.36 4.13 2b4pA1 GLN 332 HB2 0.03 -0.08 0.02 -0.04 2.15 2.09 2b4pA1 GLN 332 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 2b4pA1 GLN 332 HG2 -0.01 0.15 -0.04 -0.04 2.40 2.45 2b4pA1 GLN 332 HG3 0.00 -0.07 0.03 -0.04 2.39 2.31 2b4pA1 GLN 332 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.85 2b4pA1 GLN 332 HE22 0.01 0.31 -0.02 -0.04 7.69 7.94 2b4pA1 THR 333 H 0.12 0.06 -0.24 -0.55 8.28 7.67 2b4pA1 THR 333 HA 0.15 0.20 0.85 -0.75 4.39 4.84 2b4pA1 THR 333 HB 0.21 -0.03 0.02 -0.04 4.32 4.48 2b4pA1 THR 333 HG23 0.26 0.02 -0.15 -0.04 1.22 1.32 2b4pA1 PRO 334 HA 0.30 0.23 0.55 -0.51 4.44 5.01 2b4pA1 PRO 334 HB2 0.17 -0.15 0.07 -0.04 2.28 2.33 2b4pA1 PRO 334 HB3 0.16 0.18 0.07 -0.04 2.02 2.39 2b4pA1 PRO 334 HG2 0.13 -0.29 0.03 -0.04 2.03 1.86 2b4pA1 PRO 334 HG3 0.11 0.10 0.06 -0.04 2.03 2.26 2b4pA1 PRO 334 HD2 0.15 0.06 0.20 -0.04 3.68 4.05 2b4pA1 PRO 334 HD3 0.14 0.30 0.13 -0.04 3.65 4.18 2b4pA1 TRP 335 H 0.18 0.20 0.12 -0.55 7.97 7.92 2b4pA1 TRP 335 HA -0.70 0.13 0.36 -0.75 4.62 3.65 2b4pA1 TRP 335 HB2 -0.61 0.11 0.07 -0.04 3.23 2.77 2b4pA1 TRP 335 HB3 -0.10 -0.06 0.09 -0.04 3.23 3.12 2b4pA1 TRP 335 HD1 0.06 -0.01 0.02 -0.04 7.22 7.25 2b4pA1 TRP 335 HE1 0.22 0.03 -0.11 -0.04 10.20 10.30 2b4pA1 TRP 335 HE3 -0.63 0.01 0.01 -0.04 7.59 6.94 2b4pA1 TRP 335 HZ2 0.45 0.01 -0.05 -0.04 7.44 7.80 2b4pA1 TRP 335 HZ3 0.21 0.15 -0.20 -0.04 7.13 7.24 2b4pA1 TRP 335 HH2 0.23 -0.01 -0.14 -0.04 7.19 7.23 2b4pA1 SER 336 H 0.17 0.09 -0.13 -0.55 8.46 8.05 2b4pA1 SER 336 HA -0.26 0.07 0.30 -0.75 4.49 3.84 2b4pA1 SER 336 HB2 0.01 0.05 -0.04 -0.04 3.95 3.93 2b4pA1 SER 336 HB3 0.10 -0.03 -0.02 -0.04 3.93 3.94 2b4pA1 VAL 337 H 0.09 0.10 -0.29 -0.55 8.24 7.59 2b4pA1 VAL 337 HA 0.02 0.07 0.45 -0.75 4.13 3.91 2b4pA1 VAL 337 HB 0.15 0.09 0.07 -0.04 2.12 2.38 2b4pA1 VAL 337 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 2b4pA1 VAL 337 HG23 0.07 -0.01 0.01 -0.04 0.95 0.97 2b4pA1 TRP 338 H 0.29 0.52 -0.14 -0.55 7.97 8.09 2b4pA1 TRP 338 HA 0.12 0.03 0.33 -0.75 4.62 4.36 2b4pA1 TRP 338 HB2 0.24 0.04 -0.05 -0.04 3.23 3.41 2b4pA1 TRP 338 HB3 0.05 0.03 0.04 -0.04 3.23 3.31 2b4pA1 TRP 338 HD1 -0.02 -0.02 -0.06 -0.04 7.22 7.08 2b4pA1 TRP 338 HE1 -0.53 0.01 -0.07 -0.04 10.20 9.57 2b4pA1 TRP 338 HE3 -0.17 -0.00 -0.20 -0.04 7.59 7.18 2b4pA1 TRP 338 HZ2 -0.20 -0.00 -0.12 -0.04 7.44 7.08 2b4pA1 TRP 338 HZ3 0.14 -0.01 -0.06 -0.04 7.13 7.15 2b4pA1 TRP 338 HH2 0.08 -0.03 -0.06 -0.04 7.19 7.14 2b4pA1 LEU 339 H -0.09 0.64 -0.16 -0.55 8.37 8.21 2b4pA1 LEU 339 HA -0.36 0.13 0.26 -0.75 4.35 3.63 2b4pA1 LEU 339 HB2 -0.87 0.19 0.09 -0.04 1.64 1.02 2b4pA1 LEU 339 HB3 -0.40 0.01 -0.08 -0.04 1.64 1.12 2b4pA1 LEU 339 HG -1.65 -0.03 -0.04 -0.04 1.64 -0.12 2b4pA1 LEU 339 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 2b4pA1 LEU 339 HD23 -0.23 0.03 0.00 -0.04 0.89 0.64 2b4pA1 LYS 340 H -0.14 0.34 -0.34 -0.55 8.42 7.73 2b4pA1 LYS 340 HA -0.13 -0.00 0.39 -0.75 4.32 3.82 2b4pA1 LYS 340 HB2 -0.07 0.14 0.14 -0.04 1.87 2.05 2b4pA1 LYS 340 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 2b4pA1 LYS 340 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 2b4pA1 LYS 340 HG3 -0.08 0.15 0.08 -0.04 1.46 1.56 2b4pA1 LYS 340 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 2b4pA1 LYS 340 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 2b4pA1 LYS 340 HE2 -0.02 0.02 -0.16 -0.04 2.99 2.79 2b4pA1 LYS 340 HE3 -0.02 0.06 0.02 -0.04 2.99 3.02 2b4pA1 SER 341 H -0.16 0.33 -0.30 -0.55 8.46 7.78 2b4pA1 SER 341 HA -0.23 0.09 0.73 -0.75 4.49 4.34 2b4pA1 SER 341 HB2 -0.29 -0.06 0.11 -0.04 3.95 3.66 2b4pA1 SER 341 HB3 -0.12 -0.06 0.04 -0.04 3.93 3.75 2b4pA1 HIS 342 H -0.39 0.27 -0.37 -0.55 8.41 7.38 2b4pA1 HIS 342 HA -0.39 0.13 0.79 -0.75 4.63 4.42 2b4pA1 HIS 342 HB2 -1.96 -0.01 0.08 -0.04 3.26 1.32 2b4pA1 HIS 342 HB3 -0.84 -0.07 0.08 -0.04 3.20 2.33 2b4pA1 HIS 342 HD2 -0.21 -0.04 -0.02 -0.04 6.97 6.65 2b4pA1 HIS 342 HE1 -0.18 -0.06 -0.07 -0.04 7.75 7.39 2b4pA1 PRO 343 HA -0.15 0.03 0.47 -0.51 4.44 4.28 2b4pA1 PRO 343 HB2 -0.09 -0.03 -0.03 -0.04 2.28 2.09 2b4pA1 PRO 343 HB3 -0.09 -0.07 0.10 -0.04 2.02 1.92 2b4pA1 PRO 343 HG2 -0.12 -0.04 0.01 -0.04 2.03 1.85 2b4pA1 PRO 343 HG3 -0.15 0.20 0.01 -0.04 2.03 2.05 2b4pA1 PRO 343 HD2 -0.17 0.02 0.00 -0.04 3.68 3.49 2b4pA1 PRO 343 HD3 -0.26 0.18 -0.67 -0.04 3.65 2.86 2b4pA1 ALA 344 H -0.08 0.09 0.18 -0.55 8.40 8.04 2b4pA1 ALA 344 HA -0.01 0.14 0.59 -0.75 4.34 4.31 2b4pA1 ALA 344 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 2b4pA1 LYS 345 H -0.01 0.19 0.16 -0.55 8.42 8.22 2b4pA1 LYS 345 HA -0.00 0.17 0.92 -0.75 4.32 4.65 2b4pA1 LYS 345 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 2b4pA1 LYS 345 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 2b4pA1 LYS 345 HG2 -0.02 0.06 -0.14 -0.04 1.46 1.33 2b4pA1 LYS 345 HG3 -0.01 0.08 -0.12 -0.04 1.46 1.37 2b4pA1 LYS 345 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 2b4pA1 LYS 345 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2b4pA1 LYS 345 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2b4pA1 LYS 345 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 2b4pA1 ALA 346 H 0.03 0.19 0.04 -0.55 8.40 8.12 2b4pA1 ALA 346 HA 0.02 0.16 0.40 -0.75 4.34 4.17 2b4pA1 ALA 346 HB3 0.09 0.01 0.06 -0.04 1.41 1.53