============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 10 1.040 17.822 8.866 -8.765 -99.200 -91.000 TRP6 10 1.020 17.316 8.011 -10.945 -99.200 -91.000 TYR 17 0.840 15.273 17.645 0.136 -99.200 -91.000 PHE 27 1.000 29.355 4.550 2.704 -99.200 -91.000 HIS 39 0.900 14.249 17.080 -5.044 -99.200 -91.000 PHE 47 1.000 16.020 0.575 -10.903 -99.200 -91.000 PHE 61 1.000 15.839 3.496 0.126 -99.200 -91.000 TRP 62 1.040 7.317 2.884 -6.380 -99.200 -91.000 TRP6 62 1.020 7.603 5.128 -7.161 -99.200 -91.000 HIS 64 0.900 6.243 -7.103 -2.999 -99.200 -91.000 PHE 67 1.000 11.376 -2.534 -4.560 -99.200 -91.000 TYR 70 0.840 11.360 -1.199 -10.534 -99.200 -91.000 PHE 85 1.000 19.042 -6.896 6.778 -99.200 -91.000 TYR 90 0.840 7.454 -6.299 15.200 -99.200 -91.000 PHE 92 1.000 3.872 -6.412 10.836 -99.200 -91.000 TRP 94 1.040 11.850 -10.184 7.172 -99.200 -91.000 TRP6 94 1.020 13.254 -9.763 5.271 -99.200 -91.000 TYR 99 0.840 10.218 -13.111 -7.305 -99.200 -91.000 TYR 106 0.840 17.549 -4.531 2.949 -99.200 -91.000 TYR 117 0.840 -6.685 17.137 14.088 -99.200 -91.000 TRP 129 1.040 -15.200 9.637 9.429 -99.200 -91.000 TRP6 129 1.020 -15.258 10.947 7.417 -99.200 -91.000 PHE 149 1.000 -14.416 12.154 1.879 -99.200 -91.000 TYR 155 0.840 -9.254 1.597 -4.906 -99.200 -91.000 PHE 156 1.000 -10.610 9.089 2.611 -99.200 -91.000 TRP 158 1.040 -13.084 -1.162 2.195 -99.200 -91.000 TRP6 158 1.020 -15.031 -2.471 2.675 -99.200 -91.000 TYR 167 0.840 -17.897 -9.488 6.289 -99.200 -91.000 PHE 169 1.000 -14.209 -11.106 -1.782 -99.200 -91.000 TYR 171 0.840 -6.803 -15.630 5.666 -99.200 -91.000 TYR 176 0.840 -9.611 -15.094 1.648 -99.200 -91.000 PHE 194 1.000 -21.551 10.363 8.935 -99.200 -91.000 HIS 203 0.900 -23.822 19.458 5.590 -99.200 -91.000 TYR 210 0.840 -5.155 12.652 -4.623 -99.200 -91.000 PHE 217 1.000 -3.905 20.389 2.863 -99.200 -91.000 TRP 230 1.040 -1.296 9.118 -0.803 -99.200 -91.000 TRP6 230 1.020 -0.074 8.653 1.210 -99.200 -91.000 TRP 232 1.040 -2.162 0.065 -8.276 -99.200 -91.000 TRP6 232 1.020 -1.194 -1.236 -10.044 -99.200 -91.000 TYR 242 0.840 -0.056 19.122 9.605 -99.200 -91.000 PHE 250 1.000 -20.689 4.980 12.901 -99.200 -91.000 PHE 258 1.000 -7.659 -3.568 1.707 -99.200 -91.000 PHE 279 1.000 24.423 4.895 2.592 -99.200 -91.000 TYR 283 0.840 27.730 5.017 8.822 -99.200 -91.000 TYR 307 0.840 15.258 4.978 16.282 -99.200 -91.000 PHE 339 1.000 -14.701 -4.256 -1.995 -99.200 -91.000 TRP 340 1.040 -10.609 -2.191 -5.023 -99.200 -91.000 TRP6 340 1.020 -11.181 -1.054 -2.989 -99.200 -91.000 TYR 341 0.840 -16.020 -1.834 -13.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d21A13 LYS 1 HA -0.02 -0.10 0.21 -0.75 4.32 3.67 2d21A13 LYS 1 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 2d21A13 LYS 1 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 2d21A13 LYS 1 HG2 -0.01 0.24 -0.17 -0.04 1.46 1.48 2d21A13 LYS 1 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2d21A13 LYS 1 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2d21A13 LYS 1 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 2d21A13 LYS 1 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2d21A13 LYS 1 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2d21A13 ILE 2 H -0.02 0.05 0.11 -0.55 8.25 7.84 2d21A13 ILE 2 HA -0.03 0.23 0.75 -0.75 4.18 4.38 2d21A13 ILE 2 HB -0.02 -0.12 -0.01 -0.04 1.89 1.69 2d21A13 ILE 2 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.40 2d21A13 ILE 2 HG13 -0.02 0.00 0.00 -0.04 1.21 1.15 2d21A13 ILE 2 HG23 -0.03 0.07 0.02 -0.04 0.93 0.95 2d21A13 ILE 2 HD13 -0.03 0.06 -0.05 -0.04 0.88 0.82 2d21A13 GLU 3 H -0.03 0.26 0.13 -0.55 8.60 8.42 2d21A13 GLU 3 HA -0.01 0.07 0.84 -0.75 4.29 4.43 2d21A13 GLU 3 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 2d21A13 GLU 3 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 2d21A13 GLU 3 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.29 2d21A13 GLU 3 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.22 2d21A13 GLU 4 H -0.01 0.14 0.11 -0.55 8.60 8.29 2d21A13 GLU 4 HA -0.01 0.08 0.63 -0.75 4.29 4.24 2d21A13 GLU 4 HB2 -0.01 0.07 0.07 -0.04 2.09 2.19 2d21A13 GLU 4 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 2d21A13 GLU 4 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 2d21A13 GLU 4 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 2d21A13 GLY 5 H 0.01 0.09 0.17 -0.55 8.43 8.15 2d21A13 GLY 5 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2d21A13 GLY 5 HA3 -0.00 0.11 0.39 -0.51 4.01 4.00 2d21A13 LYS 6 H -0.00 0.11 -0.09 -0.55 8.42 7.89 2d21A13 LYS 6 HA -0.00 0.23 0.78 -0.75 4.32 4.57 2d21A13 LYS 6 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 2d21A13 LYS 6 HB3 -0.02 0.06 -0.17 -0.04 1.79 1.62 2d21A13 LYS 6 HG2 -0.02 0.14 -0.36 -0.04 1.46 1.17 2d21A13 LYS 6 HG3 -0.03 -0.07 -0.16 -0.04 1.46 1.16 2d21A13 LYS 6 HD2 -0.04 0.08 -0.02 -0.04 1.69 1.68 2d21A13 LYS 6 HD3 -0.05 -0.08 -0.14 -0.04 1.68 1.37 2d21A13 LYS 6 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.82 2d21A13 LYS 6 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2d21A13 LEU 7 H -0.05 0.71 0.33 -0.55 8.37 8.81 2d21A13 LEU 7 HA -0.08 0.04 0.62 -0.75 4.35 4.18 2d21A13 LEU 7 HB2 -0.17 0.07 -0.03 -0.04 1.64 1.47 2d21A13 LEU 7 HB3 -0.14 -0.06 -0.09 -0.04 1.64 1.31 2d21A13 LEU 7 HG -0.01 0.02 -0.55 -0.04 1.64 1.05 2d21A13 LEU 7 HD13 -0.20 0.02 -0.23 -0.04 0.93 0.48 2d21A13 LEU 7 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2d21A13 VAL 8 H -0.13 0.10 0.22 -0.55 8.24 7.88 2d21A13 VAL 8 HA -0.06 0.28 1.04 -0.75 4.13 4.63 2d21A13 VAL 8 HB -0.31 -0.13 0.13 -0.04 2.12 1.77 2d21A13 VAL 8 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.68 2d21A13 VAL 8 HG23 -0.10 0.04 -0.21 -0.04 0.95 0.64 2d21A13 ILE 9 H 0.04 0.75 0.35 -0.55 8.25 8.84 2d21A13 ILE 9 HA 0.10 0.13 0.88 -0.75 4.18 4.54 2d21A13 ILE 9 HB 0.20 -0.03 0.11 -0.04 1.89 2.13 2d21A13 ILE 9 HG12 0.16 -0.02 -0.15 -0.04 1.49 1.43 2d21A13 ILE 9 HG13 0.03 0.09 -0.08 -0.04 1.21 1.21 2d21A13 ILE 9 HG23 0.42 0.01 -0.11 -0.04 0.93 1.20 2d21A13 ILE 9 HD13 0.25 -0.00 -0.11 -0.04 0.88 0.97 2d21A13 TRP 10 H 0.33 0.34 0.24 -0.55 7.97 8.33 2d21A13 TRP 10 HA 0.10 0.26 0.93 -0.75 4.62 5.15 2d21A13 TRP 10 HB2 0.03 0.04 0.15 -0.04 3.23 3.41 2d21A13 TRP 10 HB3 0.08 -0.03 0.03 -0.04 3.23 3.27 2d21A13 TRP 10 HD1 0.04 0.20 -0.04 -0.04 7.22 7.37 2d21A13 TRP 10 HE1 0.00 0.02 -0.09 -0.04 10.20 10.10 2d21A13 TRP 10 HE3 0.02 -0.01 -0.00 -0.04 7.59 7.56 2d21A13 TRP 10 HZ2 0.01 0.06 -0.08 -0.04 7.44 7.39 2d21A13 TRP 10 HZ3 0.08 -0.05 -0.26 -0.04 7.13 6.86 2d21A13 TRP 10 HH2 0.02 0.08 -0.14 -0.04 7.19 7.11 2d21A13 ILE 11 H 0.22 0.42 0.35 -0.55 8.25 8.70 2d21A13 ILE 11 HA 0.28 0.18 0.80 -0.75 4.18 4.68 2d21A13 ILE 11 HB 0.10 -0.02 -0.00 -0.04 1.89 1.92 2d21A13 ILE 11 HG12 0.20 0.10 -0.05 -0.04 1.49 1.70 2d21A13 ILE 11 HG13 0.16 -0.05 -0.04 -0.04 1.21 1.25 2d21A13 ILE 11 HG23 0.09 0.01 -0.18 -0.04 0.93 0.82 2d21A13 ILE 11 HD13 0.17 -0.00 -0.29 -0.04 0.88 0.71 2d21A13 ASN 12 H 0.10 0.31 0.20 -0.55 8.53 8.60 2d21A13 ASN 12 HA 0.06 0.13 0.67 -0.75 4.76 4.87 2d21A13 ASN 12 HB2 0.14 -0.00 0.13 -0.04 2.88 3.11 2d21A13 ASN 12 HB3 0.33 -0.03 -0.22 -0.04 2.79 2.83 2d21A13 ASN 12 HD21 0.02 -0.12 -0.12 -0.04 7.03 6.77 2d21A13 ASN 12 HD22 -0.36 0.39 -0.30 -0.04 7.74 7.42 2d21A13 GLY 13 H -0.03 0.10 0.18 -0.55 8.43 8.13 2d21A13 GLY 13 HA2 -0.15 -0.07 0.39 -0.51 4.01 3.67 2d21A13 GLY 13 HA3 -0.21 0.25 0.67 -0.51 4.01 4.22 2d21A13 ASP 14 H -0.02 -0.02 0.06 -0.55 8.40 7.88 2d21A13 ASP 14 HA 0.01 0.01 0.28 -0.75 4.63 4.18 2d21A13 ASP 14 HB2 -0.03 0.25 -0.14 -0.04 2.71 2.76 2d21A13 ASP 14 HB3 0.01 0.03 0.16 -0.04 2.70 2.87 2d21A13 LYS 15 H 0.02 -0.14 -0.65 -0.55 8.42 7.10 2d21A13 LYS 15 HA -0.01 0.19 0.19 -0.75 4.32 3.94 2d21A13 LYS 15 HB2 0.02 0.00 -0.19 -0.04 1.87 1.67 2d21A13 LYS 15 HB3 0.06 -0.07 -0.32 -0.04 1.79 1.42 2d21A13 LYS 15 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.27 2d21A13 LYS 15 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.25 2d21A13 LYS 15 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.60 2d21A13 LYS 15 HD3 -0.06 0.11 -0.08 -0.04 1.68 1.61 2d21A13 LYS 15 HE2 -0.03 -0.09 0.10 -0.04 2.99 2.94 2d21A13 LYS 15 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.82 2d21A13 GLY 16 H -0.01 0.21 -0.03 -0.55 8.43 8.05 2d21A13 GLY 16 HA2 -0.09 0.13 0.40 -0.51 4.01 3.94 2d21A13 GLY 16 HA3 -0.05 0.12 0.31 -0.51 4.01 3.88 2d21A13 TYR 17 H 0.10 0.60 0.14 -0.55 8.29 8.58 2d21A13 TYR 17 HA 0.02 0.07 0.32 -0.75 4.56 4.21 2d21A13 TYR 17 HB2 0.06 0.02 -0.11 -0.04 3.06 2.98 2d21A13 TYR 17 HB3 0.02 0.04 -0.09 -0.04 2.98 2.91 2d21A13 TYR 17 HD2 -0.05 0.15 -0.07 -0.04 7.15 7.14 2d21A13 TYR 17 HE2 -0.10 0.05 -0.01 -0.04 6.85 6.74 2d21A13 ASN 18 H -0.87 0.16 -0.10 -0.55 8.53 7.17 2d21A13 ASN 18 HA -0.19 0.09 0.26 -0.75 4.76 4.18 2d21A13 ASN 18 HB2 -0.29 -0.02 0.08 -0.04 2.88 2.60 2d21A13 ASN 18 HB3 -0.22 0.07 0.01 -0.04 2.79 2.61 2d21A13 ASN 18 HD21 -0.23 0.02 0.00 -0.04 7.03 6.78 2d21A13 ASN 18 HD22 -0.46 0.03 0.00 -0.04 7.74 7.27 2d21A13 GLY 19 H -0.15 0.11 -0.16 -0.55 8.43 7.69 2d21A13 GLY 19 HA2 -0.04 0.08 0.28 -0.51 4.01 3.81 2d21A13 GLY 19 HA3 -0.05 0.18 0.19 -0.51 4.01 3.82 2d21A13 LEU 20 H -0.02 0.35 -0.43 -0.55 8.37 7.71 2d21A13 LEU 20 HA 0.02 0.04 0.41 -0.75 4.35 4.07 2d21A13 LEU 20 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 2d21A13 LEU 20 HB3 0.06 0.12 0.10 -0.04 1.64 1.88 2d21A13 LEU 20 HG 0.12 -0.00 -0.35 -0.04 1.64 1.37 2d21A13 LEU 20 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 2d21A13 LEU 20 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.79 2d21A13 ALA 21 H 0.04 0.59 -0.18 -0.55 8.40 8.30 2d21A13 ALA 21 HA 0.08 -0.03 0.39 -0.75 4.34 4.03 2d21A13 ALA 21 HB3 0.07 0.05 0.10 -0.04 1.41 1.58 2d21A13 GLU 22 H 0.01 0.42 -0.32 -0.55 8.60 8.17 2d21A13 GLU 22 HA 0.02 0.01 0.29 -0.75 4.29 3.86 2d21A13 GLU 22 HB2 0.00 0.14 0.07 -0.04 2.09 2.26 2d21A13 GLU 22 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2d21A13 GLU 22 HG2 -0.02 0.14 0.04 -0.04 2.34 2.47 2d21A13 GLU 22 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 2d21A13 VAL 23 H 0.07 0.41 -0.43 -0.55 8.24 7.74 2d21A13 VAL 23 HA 0.06 0.06 0.57 -0.75 4.13 4.06 2d21A13 VAL 23 HB 0.16 0.09 0.11 -0.04 2.12 2.45 2d21A13 VAL 23 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.81 2d21A13 VAL 23 HG23 0.02 0.06 0.07 -0.04 0.95 1.06 2d21A13 GLY 24 H 0.18 0.49 0.01 -0.55 8.43 8.56 2d21A13 GLY 24 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2d21A13 GLY 24 HA3 0.05 0.07 0.26 -0.51 4.01 3.87 2d21A13 LYS 25 H 0.05 0.67 -0.15 -0.55 8.42 8.44 2d21A13 LYS 25 HA 0.01 0.06 0.51 -0.75 4.32 4.15 2d21A13 LYS 25 HB2 0.01 -0.02 0.02 -0.04 1.87 1.83 2d21A13 LYS 25 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2d21A13 LYS 25 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.26 2d21A13 LYS 25 HG3 0.02 0.05 0.09 -0.04 1.46 1.57 2d21A13 LYS 25 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2d21A13 LYS 25 HD3 -0.00 -0.00 -0.36 -0.04 1.68 1.28 2d21A13 LYS 25 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2d21A13 LYS 25 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2d21A13 LYS 26 H 0.00 0.33 -0.33 -0.55 8.42 7.87 2d21A13 LYS 26 HA -0.05 0.03 0.40 -0.75 4.32 3.94 2d21A13 LYS 26 HB2 -0.04 0.04 0.15 -0.04 1.87 1.99 2d21A13 LYS 26 HB3 -0.13 0.12 0.25 -0.04 1.79 1.99 2d21A13 LYS 26 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2d21A13 LYS 26 HG3 -0.80 -0.01 -0.21 -0.04 1.46 0.40 2d21A13 LYS 26 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.66 2d21A13 LYS 26 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.56 2d21A13 LYS 26 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2d21A13 LYS 26 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2d21A13 PHE 27 H -0.06 0.54 -0.07 -0.55 8.34 8.19 2d21A13 PHE 27 HA -0.31 0.01 0.33 -0.75 4.62 3.90 2d21A13 PHE 27 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.10 2d21A13 PHE 27 HB3 0.07 0.12 0.13 -0.04 3.06 3.34 2d21A13 PHE 27 HD2 0.13 0.09 -0.11 -0.04 7.28 7.34 2d21A13 PHE 27 HE2 0.05 0.02 -0.16 -0.04 7.38 7.25 2d21A13 PHE 27 HZ 0.08 -0.02 -0.07 -0.04 7.32 7.27 2d21A13 GLU 28 H 0.11 0.59 -0.18 -0.55 8.60 8.58 2d21A13 GLU 28 HA -0.16 -0.03 0.31 -0.75 4.29 3.65 2d21A13 GLU 28 HB2 0.04 0.03 0.18 -0.04 2.09 2.31 2d21A13 GLU 28 HB3 0.00 0.03 0.15 -0.04 1.99 2.13 2d21A13 GLU 28 HG2 -0.04 0.05 -0.22 -0.04 2.34 2.09 2d21A13 GLU 28 HG3 -0.01 -0.26 0.06 -0.04 2.34 2.09 2d21A13 LYS 29 H -0.06 0.46 -0.48 -0.55 8.42 7.77 2d21A13 LYS 29 HA -0.05 0.06 0.63 -0.75 4.32 4.21 2d21A13 LYS 29 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 2d21A13 LYS 29 HB3 -0.04 0.13 0.18 -0.04 1.79 2.02 2d21A13 LYS 29 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.34 2d21A13 LYS 29 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 2d21A13 LYS 29 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 2d21A13 LYS 29 HD3 -0.02 0.03 0.14 -0.04 1.68 1.79 2d21A13 LYS 29 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 2d21A13 LYS 29 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2d21A13 ASP 30 H -0.12 0.39 -0.05 -0.55 8.40 8.07 2d21A13 ASP 30 HA -0.04 0.12 0.63 -0.75 4.63 4.59 2d21A13 ASP 30 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 2d21A13 ASP 30 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 2d21A13 THR 31 H -0.31 0.53 0.13 -0.55 8.28 8.08 2d21A13 THR 31 HA -0.16 0.16 0.83 -0.75 4.39 4.46 2d21A13 THR 31 HB -0.36 -0.06 0.04 -0.04 4.32 3.90 2d21A13 THR 31 HG23 -0.29 0.01 -0.10 -0.04 1.22 0.79 2d21A13 GLY 32 H -0.25 0.16 0.01 -0.55 8.43 7.80 2d21A13 GLY 32 HA2 -0.09 0.22 0.35 -0.51 4.01 3.99 2d21A13 GLY 32 HA3 -0.09 0.09 0.64 -0.51 4.01 4.15 2d21A13 ILE 33 H -0.23 -0.00 -0.43 -0.55 8.25 7.04 2d21A13 ILE 33 HA -0.01 0.15 0.39 -0.75 4.18 3.95 2d21A13 ILE 33 HB 0.12 -0.05 -0.06 -0.04 1.89 1.86 2d21A13 ILE 33 HG12 -0.12 0.03 -0.12 -0.04 1.49 1.24 2d21A13 ILE 33 HG13 0.11 -0.04 -0.07 -0.04 1.21 1.17 2d21A13 ILE 33 HG23 0.13 -0.03 -0.38 -0.04 0.93 0.60 2d21A13 ILE 33 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2d21A13 LYS 34 H 0.00 0.56 0.39 -0.55 8.42 8.82 2d21A13 LYS 34 HA -0.01 0.05 0.50 -0.75 4.32 4.11 2d21A13 LYS 34 HB2 -0.01 0.15 0.26 -0.04 1.87 2.24 2d21A13 LYS 34 HB3 -0.01 -0.12 0.07 -0.04 1.79 1.69 2d21A13 LYS 34 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2d21A13 LYS 34 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.36 2d21A13 LYS 34 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 2d21A13 LYS 34 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2d21A13 LYS 34 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 2d21A13 LYS 34 HE3 -0.02 0.16 -0.03 -0.04 2.99 3.06 2d21A13 VAL 35 H -0.01 0.21 0.14 -0.55 8.24 8.04 2d21A13 VAL 35 HA -0.10 0.26 0.98 -0.75 4.13 4.51 2d21A13 VAL 35 HB -0.08 0.08 0.11 -0.04 2.12 2.19 2d21A13 VAL 35 HG13 -0.31 -0.04 -0.14 -0.04 0.97 0.44 2d21A13 VAL 35 HG23 -0.24 0.04 -0.21 -0.04 0.95 0.50 2d21A13 THR 36 H -0.04 0.60 0.35 -0.55 8.28 8.64 2d21A13 THR 36 HA 0.03 0.13 0.79 -0.75 4.39 4.59 2d21A13 THR 36 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 2d21A13 THR 36 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.17 2d21A13 VAL 37 H 0.09 0.27 0.14 -0.55 8.24 8.19 2d21A13 VAL 37 HA 0.17 0.19 0.93 -0.75 4.13 4.66 2d21A13 VAL 37 HB 0.13 0.00 0.09 -0.04 2.12 2.30 2d21A13 VAL 37 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 2d21A13 VAL 37 HG23 0.09 0.03 -0.30 -0.04 0.95 0.73 2d21A13 GLU 38 H 0.29 0.64 0.33 -0.55 8.60 9.31 2d21A13 GLU 38 HA 0.11 0.15 0.85 -0.75 4.29 4.65 2d21A13 GLU 38 HB2 0.35 0.03 0.05 -0.04 2.09 2.48 2d21A13 GLU 38 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.87 2d21A13 GLU 38 HG2 0.10 0.12 -0.09 -0.04 2.34 2.43 2d21A13 GLU 38 HG3 0.22 -0.03 -0.25 -0.04 2.34 2.25 2d21A13 HIS 39 H -0.24 0.17 0.06 -0.55 8.41 7.85 2d21A13 HIS 39 HA -0.03 0.22 0.89 -0.75 4.63 4.96 2d21A13 HIS 39 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 2d21A13 HIS 39 HB3 -0.14 -0.01 -0.09 -0.04 3.20 2.91 2d21A13 HIS 39 HD2 -0.31 0.01 0.02 -0.04 6.97 6.65 2d21A13 HIS 39 HE1 -0.16 0.02 0.03 -0.04 7.75 7.59 2d21A13 PRO 40 HA -0.35 0.10 0.52 -0.51 4.44 4.20 2d21A13 PRO 40 HB2 -0.57 -0.24 0.00 -0.04 2.28 1.43 2d21A13 PRO 40 HB3 -0.77 0.12 0.08 -0.04 2.02 1.40 2d21A13 PRO 40 HG2 -0.45 0.01 0.04 -0.04 2.03 1.59 2d21A13 PRO 40 HG3 -2.00 0.08 0.03 -0.04 2.03 0.10 2d21A13 PRO 40 HD2 -0.15 0.20 0.16 -0.04 3.68 3.84 2d21A13 PRO 40 HD3 -0.46 0.06 -0.21 -0.04 3.65 3.00 2d21A13 ASP 41 H -0.17 0.19 0.18 -0.55 8.40 8.05 2d21A13 ASP 41 HA 0.00 0.17 0.81 -0.75 4.63 4.87 2d21A13 ASP 41 HB2 -0.06 0.03 0.09 -0.04 2.71 2.73 2d21A13 ASP 41 HB3 -0.01 0.00 0.18 -0.04 2.70 2.83 2d21A13 LYS 42 H -0.15 0.08 -0.04 -0.55 8.42 7.76 2d21A13 LYS 42 HA 0.01 0.16 0.61 -0.75 4.32 4.35 2d21A13 LYS 42 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 2d21A13 LYS 42 HB3 -0.02 0.15 0.02 -0.04 1.79 1.89 2d21A13 LYS 42 HG2 -0.06 0.11 -0.04 -0.04 1.46 1.43 2d21A13 LYS 42 HG3 -0.10 -0.10 -0.11 -0.04 1.46 1.11 2d21A13 LYS 42 HD2 -0.14 -0.08 -0.23 -0.04 1.69 1.21 2d21A13 LYS 42 HD3 -0.09 0.11 -0.06 -0.04 1.68 1.60 2d21A13 LYS 42 HE2 -0.29 -0.22 -0.01 -0.04 2.99 2.43 2d21A13 LYS 42 HE3 -0.34 0.07 -0.09 -0.04 2.99 2.59 2d21A13 LEU 43 H -0.09 0.19 -0.08 -0.55 8.37 7.84 2d21A13 LEU 43 HA -0.18 0.07 0.49 -0.75 4.35 3.97 2d21A13 LEU 43 HB2 0.18 0.06 0.04 -0.04 1.64 1.88 2d21A13 LEU 43 HB3 -0.42 0.04 0.04 -0.04 1.64 1.27 2d21A13 LEU 43 HG 0.16 -0.04 -0.17 -0.04 1.64 1.54 2d21A13 LEU 43 HD13 0.39 0.03 -0.22 -0.04 0.93 1.08 2d21A13 LEU 43 HD23 0.15 0.01 -0.18 -0.04 0.89 0.82 2d21A13 GLU 44 H -0.08 0.05 -0.43 -0.55 8.60 7.60 2d21A13 GLU 44 HA -0.51 0.10 0.24 -0.75 4.29 3.37 2d21A13 GLU 44 HB2 -0.37 0.04 0.06 -0.04 2.09 1.78 2d21A13 GLU 44 HB3 -0.23 -0.05 0.03 -0.04 1.99 1.70 2d21A13 GLU 44 HG2 0.01 -0.07 -0.10 -0.04 2.34 2.14 2d21A13 GLU 44 HG3 -0.01 0.09 -0.32 -0.04 2.34 2.06 2d21A13 GLU 45 H -0.02 0.19 -0.45 -0.55 8.60 7.78 2d21A13 GLU 45 HA 0.03 0.21 0.79 -0.75 4.29 4.56 2d21A13 GLU 45 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 2d21A13 GLU 45 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 2d21A13 GLU 45 HG2 -0.00 -0.11 0.04 -0.04 2.34 2.23 2d21A13 GLU 45 HG3 -0.00 0.08 -0.05 -0.04 2.34 2.32 2d21A13 LYS 46 H 0.03 0.17 0.05 -0.55 8.42 8.11 2d21A13 LYS 46 HA 0.09 0.14 0.43 -0.75 4.32 4.22 2d21A13 LYS 46 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 2d21A13 LYS 46 HB3 0.21 0.02 -0.11 -0.04 1.79 1.88 2d21A13 LYS 46 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 2d21A13 LYS 46 HG3 -0.10 -0.08 -0.09 -0.04 1.46 1.15 2d21A13 LYS 46 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2d21A13 LYS 46 HD3 0.25 0.01 -0.07 -0.04 1.68 1.82 2d21A13 LYS 46 HE2 0.11 -0.04 -0.01 -0.04 2.99 3.00 2d21A13 LYS 46 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 2d21A13 PHE 47 H 0.33 0.50 0.00 -0.55 8.34 8.63 2d21A13 PHE 47 HA 0.16 0.02 0.43 -0.75 4.62 4.48 2d21A13 PHE 47 HB2 0.17 -0.04 0.08 -0.04 3.15 3.31 2d21A13 PHE 47 HB3 -0.09 0.12 0.07 -0.04 3.06 3.12 2d21A13 PHE 47 HD2 -0.72 -0.01 -0.05 -0.04 7.28 6.46 2d21A13 PHE 47 HE2 -0.69 0.01 -0.13 -0.04 7.38 6.52 2d21A13 PHE 47 HZ -0.33 0.17 -0.13 -0.04 7.32 6.98 2d21A13 PRO 48 HA -0.55 0.03 0.28 -0.51 4.44 3.70 2d21A13 PRO 48 HB2 -0.07 0.07 -0.04 -0.04 2.28 2.21 2d21A13 PRO 48 HB3 -0.08 0.01 0.04 -0.04 2.02 1.95 2d21A13 PRO 48 HG2 0.02 0.23 -0.07 -0.04 2.03 2.17 2d21A13 PRO 48 HG3 0.15 0.07 0.01 -0.04 2.03 2.22 2d21A13 PRO 48 HD2 0.11 -0.04 -0.44 -0.04 3.68 3.27 2d21A13 PRO 48 HD3 0.05 0.09 -0.03 -0.04 3.65 3.72 2d21A13 GLN 49 H -0.03 0.26 -0.76 -0.55 8.47 7.40 2d21A13 GLN 49 HA -0.04 0.09 0.58 -0.75 4.36 4.24 2d21A13 GLN 49 HB2 0.04 0.05 0.18 -0.04 2.15 2.38 2d21A13 GLN 49 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 2d21A13 GLN 49 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 2d21A13 GLN 49 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.26 2d21A13 GLN 49 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 2d21A13 GLN 49 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 2d21A13 VAL 50 H -0.10 0.23 -0.17 -0.55 8.24 7.65 2d21A13 VAL 50 HA -0.03 0.18 0.65 -0.75 4.13 4.18 2d21A13 VAL 50 HB -0.02 -0.05 0.01 -0.04 2.12 2.01 2d21A13 VAL 50 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.65 2d21A13 VAL 50 HG23 0.13 0.08 -0.20 -0.04 0.95 0.92 2d21A13 ALA 51 H -0.22 0.62 0.27 -0.55 8.40 8.52 2d21A13 ALA 51 HA -0.12 -0.01 0.50 -0.75 4.34 3.96 2d21A13 ALA 51 HB3 -0.37 0.02 0.07 -0.04 1.41 1.09 2d21A13 ALA 52 H -0.17 0.14 -0.37 -0.55 8.40 7.45 2d21A13 ALA 52 HA -0.11 0.10 0.28 -0.75 4.34 3.86 2d21A13 ALA 52 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 2d21A13 THR 53 H -0.08 0.09 -0.76 -0.55 8.28 6.98 2d21A13 THR 53 HA -0.04 0.17 0.70 -0.75 4.39 4.47 2d21A13 THR 53 HB -0.03 0.02 0.07 -0.04 4.32 4.34 2d21A13 THR 53 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 2d21A13 GLY 54 H -0.07 0.07 0.03 -0.55 8.43 7.90 2d21A13 GLY 54 HA2 -0.06 0.04 0.37 -0.51 4.01 3.86 2d21A13 GLY 54 HA3 -0.05 0.15 0.64 -0.51 4.01 4.24 2d21A13 ASP 55 H -0.06 0.18 -0.08 -0.55 8.40 7.90 2d21A13 ASP 55 HA -0.05 0.21 0.72 -0.75 4.63 4.76 2d21A13 ASP 55 HB2 -0.03 -0.04 -0.01 -0.04 2.71 2.58 2d21A13 ASP 55 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.72 2d21A13 GLY 56 H -0.09 0.02 -0.33 -0.55 8.43 7.48 2d21A13 GLY 56 HA2 -0.17 0.08 0.43 -0.51 4.01 3.84 2d21A13 GLY 56 HA3 -0.13 -0.08 0.12 -0.51 4.01 3.40 2d21A13 PRO 57 HA -0.44 0.10 0.52 -0.51 4.44 4.10 2d21A13 PRO 57 HB2 -0.56 0.10 0.12 -0.04 2.28 1.90 2d21A13 PRO 57 HB3 -1.51 -0.01 0.01 -0.04 2.02 0.47 2d21A13 PRO 57 HG2 -0.31 0.02 -0.13 -0.04 2.03 1.57 2d21A13 PRO 57 HG3 -0.77 -0.02 0.00 -0.04 2.03 1.20 2d21A13 PRO 57 HD2 -0.12 0.05 0.15 -0.04 3.68 3.72 2d21A13 PRO 57 HD3 -0.97 0.12 0.10 -0.04 3.65 2.86 2d21A13 ASP 58 H -0.25 0.39 0.39 -0.55 8.40 8.38 2d21A13 ASP 58 HA -0.13 0.21 0.77 -0.75 4.63 4.73 2d21A13 ASP 58 HB2 -0.11 -0.11 0.21 -0.04 2.71 2.66 2d21A13 ASP 58 HB3 -0.08 0.00 0.15 -0.04 2.70 2.72 2d21A13 ILE 59 H -0.21 0.31 0.35 -0.55 8.25 8.14 2d21A13 ILE 59 HA -0.25 0.20 1.04 -0.75 4.18 4.42 2d21A13 ILE 59 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 2d21A13 ILE 59 HG12 -0.05 0.07 -0.00 -0.04 1.49 1.47 2d21A13 ILE 59 HG13 -0.06 -0.07 -0.51 -0.04 1.21 0.53 2d21A13 ILE 59 HG23 -0.32 0.03 -0.05 -0.04 0.93 0.55 2d21A13 ILE 59 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.88 2d21A13 ILE 60 H -0.41 0.68 0.28 -0.55 8.25 8.25 2d21A13 ILE 60 HA -0.14 0.16 0.91 -0.75 4.18 4.36 2d21A13 ILE 60 HB -0.90 0.03 -0.20 -0.04 1.89 0.79 2d21A13 ILE 60 HG12 0.04 -0.01 -0.33 -0.04 1.49 1.15 2d21A13 ILE 60 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 2d21A13 ILE 60 HG23 -0.56 -0.01 -0.26 -0.04 0.93 0.05 2d21A13 ILE 60 HD13 -0.81 -0.00 -0.16 -0.04 0.88 -0.14 2d21A13 PHE 61 H 0.32 0.27 0.15 -0.55 8.34 8.52 2d21A13 PHE 61 HA 0.26 0.34 1.00 -0.75 4.62 5.47 2d21A13 PHE 61 HB2 0.19 0.01 0.22 -0.04 3.15 3.53 2d21A13 PHE 61 HB3 0.14 -0.01 0.07 -0.04 3.06 3.22 2d21A13 PHE 61 HD2 0.13 0.05 -0.09 -0.04 7.28 7.32 2d21A13 PHE 61 HE2 0.12 -0.02 -0.08 -0.04 7.38 7.36 2d21A13 PHE 61 HZ 0.10 -0.01 -0.07 -0.04 7.32 7.31 2d21A13 TRP 62 H 0.35 0.73 0.33 -0.55 7.97 8.83 2d21A13 TRP 62 HA 0.18 0.10 0.45 -0.75 4.62 4.59 2d21A13 TRP 62 HB2 0.37 0.04 -0.19 -0.04 3.23 3.40 2d21A13 TRP 62 HB3 0.55 0.08 -0.05 -0.04 3.23 3.76 2d21A13 TRP 62 HD1 0.21 0.14 0.13 -0.04 7.22 7.66 2d21A13 TRP 62 HE1 0.18 -0.01 0.08 -0.04 10.20 10.41 2d21A13 TRP 62 HE3 0.19 0.17 0.04 -0.04 7.59 7.95 2d21A13 TRP 62 HZ2 0.14 -0.02 0.07 -0.04 7.44 7.58 2d21A13 TRP 62 HZ3 0.09 -0.04 -0.08 -0.04 7.13 7.06 2d21A13 TRP 62 HH2 0.08 -0.09 -0.01 -0.04 7.19 7.13 2d21A13 ALA 63 H -0.16 0.09 0.19 -0.55 8.40 7.98 2d21A13 ALA 63 HA 0.01 0.26 0.72 -0.75 4.34 4.56 2d21A13 ALA 63 HB3 0.07 0.02 0.15 -0.04 1.41 1.60 2d21A13 HIS 64 H 0.08 0.30 0.19 -0.55 8.41 8.44 2d21A13 HIS 64 HA -0.16 0.06 0.26 -0.75 4.63 4.04 2d21A13 HIS 64 HB2 -0.06 0.12 0.14 -0.04 3.26 3.42 2d21A13 HIS 64 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.28 2d21A13 HIS 64 HD2 0.02 -0.06 -0.07 -0.04 6.97 6.81 2d21A13 HIS 64 HE1 0.20 0.15 -0.14 -0.04 7.75 7.92 2d21A13 ASP 65 H 0.09 0.04 -0.44 -0.55 8.40 7.55 2d21A13 ASP 65 HA -0.17 0.14 0.29 -0.75 4.63 4.15 2d21A13 ASP 65 HB2 -0.17 0.06 0.07 -0.04 2.71 2.63 2d21A13 ASP 65 HB3 0.10 -0.09 0.08 -0.04 2.70 2.76 2d21A13 ARG 66 H 0.28 0.17 -0.06 -0.55 8.46 8.30 2d21A13 ARG 66 HA -0.16 0.09 0.37 -0.75 4.34 3.88 2d21A13 ARG 66 HB2 0.06 0.06 -0.02 -0.04 1.90 1.96 2d21A13 ARG 66 HB3 -0.67 0.03 0.06 -0.04 1.80 1.18 2d21A13 ARG 66 HG2 0.29 -0.06 0.07 -0.04 1.67 1.93 2d21A13 ARG 66 HG3 -0.56 -0.01 0.04 -0.04 1.67 1.10 2d21A13 ARG 66 HD2 -0.14 0.08 0.04 -0.04 3.22 3.16 2d21A13 ARG 66 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2d21A13 PHE 67 H 0.32 0.24 -0.78 -0.55 8.34 7.56 2d21A13 PHE 67 HA 0.18 -0.02 0.48 -0.75 4.62 4.51 2d21A13 PHE 67 HB2 0.10 0.16 0.07 -0.04 3.15 3.44 2d21A13 PHE 67 HB3 0.13 0.01 -0.06 -0.04 3.06 3.10 2d21A13 PHE 67 HD2 0.22 -0.01 -0.24 -0.04 7.28 7.21 2d21A13 PHE 67 HE2 0.16 -0.04 -0.41 -0.04 7.38 7.05 2d21A13 PHE 67 HZ 0.02 0.03 -0.33 -0.04 7.32 7.00 2d21A13 GLY 68 H -0.06 0.52 -0.17 -0.55 8.43 8.17 2d21A13 GLY 68 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 2d21A13 GLY 68 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 2d21A13 GLY 69 H -0.14 0.19 -0.74 -0.55 8.43 7.20 2d21A13 GLY 69 HA2 -0.03 0.14 0.71 -0.51 4.01 4.32 2d21A13 GLY 69 HA3 -0.15 0.04 0.24 -0.51 4.01 3.63 2d21A13 TYR 70 H -0.29 0.42 0.08 -0.55 8.29 7.95 2d21A13 TYR 70 HA -0.06 0.05 0.34 -0.75 4.56 4.14 2d21A13 TYR 70 HB2 -0.21 0.03 0.10 -0.04 3.06 2.94 2d21A13 TYR 70 HB3 -0.02 -0.03 -0.11 -0.04 2.98 2.78 2d21A13 TYR 70 HD2 -0.27 -0.02 -0.14 -0.04 7.15 6.68 2d21A13 TYR 70 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.63 2d21A13 ALA 71 H 0.03 0.63 -0.01 -0.55 8.40 8.50 2d21A13 ALA 71 HA -0.08 0.01 0.42 -0.75 4.34 3.93 2d21A13 ALA 71 HB3 -0.20 0.02 -0.00 -0.04 1.41 1.19 2d21A13 GLN 72 H 0.02 0.14 -0.41 -0.55 8.47 7.67 2d21A13 GLN 72 HA 0.09 0.03 0.31 -0.75 4.36 4.03 2d21A13 GLN 72 HB2 0.14 0.16 0.11 -0.04 2.15 2.52 2d21A13 GLN 72 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 2d21A13 GLN 72 HG2 0.19 -0.05 0.06 -0.04 2.40 2.56 2d21A13 GLN 72 HG3 0.08 -0.00 0.07 -0.04 2.39 2.50 2d21A13 GLN 72 HE21 0.03 0.02 -0.10 -0.04 6.97 6.88 2d21A13 GLN 72 HE22 0.03 -0.03 -0.11 -0.04 7.69 7.54 2d21A13 SER 73 H 0.01 0.52 -0.22 -0.55 8.46 8.22 2d21A13 SER 73 HA -0.00 0.03 0.33 -0.75 4.49 4.09 2d21A13 SER 73 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2d21A13 SER 73 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 2d21A13 GLY 74 H -0.03 0.46 -0.58 -0.55 8.43 7.73 2d21A13 GLY 74 HA2 -0.04 0.11 0.35 -0.51 4.01 3.92 2d21A13 GLY 74 HA3 -0.03 0.05 0.52 -0.51 4.01 4.04 2d21A13 LEU 75 H -0.02 0.43 -0.12 -0.55 8.37 8.11 2d21A13 LEU 75 HA -0.07 0.08 0.44 -0.75 4.35 4.04 2d21A13 LEU 75 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 2d21A13 LEU 75 HB3 -0.12 -0.13 -0.08 -0.04 1.64 1.27 2d21A13 LEU 75 HG -0.13 0.13 -0.13 -0.04 1.64 1.48 2d21A13 LEU 75 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 2d21A13 LEU 75 HD23 -0.44 -0.02 -0.13 -0.04 0.89 0.25 2d21A13 LEU 76 H -0.04 0.20 -0.29 -0.55 8.37 7.70 2d21A13 LEU 76 HA -0.08 0.21 0.91 -0.75 4.35 4.63 2d21A13 LEU 76 HB2 -0.09 -0.02 0.02 -0.04 1.64 1.50 2d21A13 LEU 76 HB3 -0.12 0.18 0.09 -0.04 1.64 1.74 2d21A13 LEU 76 HG -0.07 -0.17 -0.33 -0.04 1.64 1.03 2d21A13 LEU 76 HD13 -0.39 -0.00 -0.08 -0.04 0.93 0.42 2d21A13 LEU 76 HD23 -0.34 -0.01 -0.26 -0.04 0.89 0.25 2d21A13 ALA 77 H -0.09 0.32 0.16 -0.55 8.40 8.25 2d21A13 ALA 77 HA -0.05 0.18 0.65 -0.75 4.34 4.36 2d21A13 ALA 77 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.33 2d21A13 GLU 78 H -0.04 0.04 0.13 -0.55 8.60 8.18 2d21A13 GLU 78 HA -0.03 0.18 0.48 -0.75 4.29 4.17 2d21A13 GLU 78 HB2 -0.02 0.00 0.11 -0.04 2.09 2.13 2d21A13 GLU 78 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.84 2d21A13 GLU 78 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2d21A13 GLU 78 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 2d21A13 ILE 79 H -0.00 0.23 0.04 -0.55 8.25 7.97 2d21A13 ILE 79 HA -0.04 0.10 0.58 -0.75 4.18 4.07 2d21A13 ILE 79 HB 0.02 -0.11 -0.05 -0.04 1.89 1.71 2d21A13 ILE 79 HG12 0.08 -0.03 -0.54 -0.04 1.49 0.97 2d21A13 ILE 79 HG13 0.07 -0.02 -0.40 -0.04 1.21 0.81 2d21A13 ILE 79 HG23 -0.21 0.06 -0.27 -0.04 0.93 0.48 2d21A13 ILE 79 HD13 0.36 0.02 -0.33 -0.04 0.88 0.89 2d21A13 THR 80 H -0.03 0.11 0.02 -0.55 8.28 7.82 2d21A13 THR 80 HA -0.48 -0.01 0.31 -0.75 4.39 3.45 2d21A13 THR 80 HB 0.10 0.08 -0.28 -0.04 4.32 4.18 2d21A13 THR 80 HG23 0.11 0.02 -0.09 -0.04 1.22 1.22 2d21A13 PRO 81 HA -0.02 0.16 0.30 -0.51 4.44 4.37 2d21A13 PRO 81 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 2d21A13 PRO 81 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 2d21A13 PRO 81 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 2d21A13 PRO 81 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 2d21A13 PRO 81 HD2 -0.17 0.07 0.13 -0.04 3.68 3.67 2d21A13 PRO 81 HD3 -0.06 0.11 -0.09 -0.04 3.65 3.57 2d21A13 ASP 82 H 0.01 0.10 -0.21 -0.55 8.40 7.75 2d21A13 ASP 82 HA 0.02 0.19 0.85 -0.75 4.63 4.93 2d21A13 ASP 82 HB2 0.04 0.09 -0.07 -0.04 2.71 2.74 2d21A13 ASP 82 HB3 0.10 -0.03 0.05 -0.04 2.70 2.78 2d21A13 LYS 83 H 0.02 0.24 0.14 -0.55 8.42 8.26 2d21A13 LYS 83 HA -0.01 0.14 0.36 -0.75 4.32 4.05 2d21A13 LYS 83 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 2d21A13 LYS 83 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2d21A13 LYS 83 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.44 2d21A13 LYS 83 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 2d21A13 LYS 83 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 2d21A13 LYS 83 HD3 -0.07 -0.02 0.07 -0.04 1.68 1.62 2d21A13 LYS 83 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.93 2d21A13 LYS 83 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2d21A13 ALA 84 H 0.05 0.09 -0.23 -0.55 8.40 7.77 2d21A13 ALA 84 HA 0.04 0.08 0.35 -0.75 4.34 4.06 2d21A13 ALA 84 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 2d21A13 PHE 85 H 0.22 0.38 -0.42 -0.55 8.34 7.97 2d21A13 PHE 85 HA 0.03 0.06 0.43 -0.75 4.62 4.38 2d21A13 PHE 85 HB2 0.04 -0.08 0.08 -0.04 3.15 3.16 2d21A13 PHE 85 HB3 0.10 0.13 0.06 -0.04 3.06 3.32 2d21A13 PHE 85 HD2 0.18 0.03 -0.17 -0.04 7.28 7.28 2d21A13 PHE 85 HE2 -0.30 0.03 -0.04 -0.04 7.38 7.03 2d21A13 PHE 85 HZ -1.45 0.01 -0.06 -0.04 7.32 5.78 2d21A13 GLN 86 H 0.23 0.31 -0.16 -0.55 8.47 8.29 2d21A13 GLN 86 HA 0.82 0.07 0.44 -0.75 4.36 4.93 2d21A13 GLN 86 HB2 -0.06 0.10 0.14 -0.04 2.15 2.29 2d21A13 GLN 86 HB3 -0.24 0.01 -0.03 -0.04 2.02 1.71 2d21A13 GLN 86 HG2 -0.70 0.00 0.00 -0.04 2.40 1.67 2d21A13 GLN 86 HG3 -0.80 -0.01 0.00 -0.04 2.39 1.54 2d21A13 GLN 86 HE21 -0.25 0.01 -0.01 -0.04 6.97 6.68 2d21A13 GLN 86 HE22 -0.13 -0.01 -0.06 -0.04 7.69 7.45 2d21A13 ASP 87 H 0.09 0.24 -0.18 -0.55 8.40 8.00 2d21A13 ASP 87 HA 0.05 0.06 0.35 -0.75 4.63 4.33 2d21A13 ASP 87 HB2 0.01 0.15 0.12 -0.04 2.71 2.96 2d21A13 ASP 87 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 2d21A13 LYS 88 H 0.01 0.28 -0.46 -0.55 8.42 7.69 2d21A13 LYS 88 HA -0.11 -0.03 0.38 -0.75 4.32 3.81 2d21A13 LYS 88 HB2 -0.29 0.15 0.05 -0.04 1.87 1.73 2d21A13 LYS 88 HB3 -0.19 -0.18 0.18 -0.04 1.79 1.55 2d21A13 LYS 88 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 2d21A13 LYS 88 HG3 -0.15 0.10 0.13 -0.04 1.46 1.50 2d21A13 LYS 88 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.47 2d21A13 LYS 88 HD3 -0.23 -0.02 0.05 -0.04 1.68 1.44 2d21A13 LYS 88 HE2 -0.10 -0.06 0.03 -0.04 2.99 2.82 2d21A13 LYS 88 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2d21A13 LEU 89 H 0.07 0.54 -0.44 -0.55 8.37 7.99 2d21A13 LEU 89 HA -0.20 0.10 0.97 -0.75 4.35 4.47 2d21A13 LEU 89 HB2 -0.10 0.11 0.02 -0.04 1.64 1.64 2d21A13 LEU 89 HB3 -0.39 -0.07 0.02 -0.04 1.64 1.16 2d21A13 LEU 89 HG -0.22 -0.09 -0.42 -0.04 1.64 0.87 2d21A13 LEU 89 HD13 -0.34 -0.00 -0.03 -0.04 0.93 0.51 2d21A13 LEU 89 HD23 -0.31 0.01 -0.26 -0.04 0.89 0.30 2d21A13 TYR 90 H -0.13 0.17 0.18 -0.55 8.29 7.96 2d21A13 TYR 90 HA -0.04 0.17 0.54 -0.75 4.56 4.48 2d21A13 TYR 90 HB2 -0.63 -0.03 0.11 -0.04 3.06 2.47 2d21A13 TYR 90 HB3 -0.55 -0.08 0.06 -0.04 2.98 2.37 2d21A13 TYR 90 HD2 0.01 0.03 0.06 -0.04 7.15 7.21 2d21A13 TYR 90 HE2 0.06 0.00 -0.02 -0.04 6.85 6.86 2d21A13 PRO 91 HA 0.27 0.15 0.39 -0.51 4.44 4.74 2d21A13 PRO 91 HB2 0.17 0.05 0.03 -0.04 2.28 2.49 2d21A13 PRO 91 HB3 0.15 0.08 0.12 -0.04 2.02 2.32 2d21A13 PRO 91 HG2 0.27 -0.02 0.16 -0.04 2.03 2.39 2d21A13 PRO 91 HG3 0.19 0.09 0.11 -0.04 2.03 2.38 2d21A13 PRO 91 HD2 0.39 0.08 0.25 -0.04 3.68 4.35 2d21A13 PRO 91 HD3 0.22 0.23 0.24 -0.04 3.65 4.31 2d21A13 PHE 92 H 0.17 0.20 0.01 -0.55 8.34 8.17 2d21A13 PHE 92 HA 0.10 0.08 0.38 -0.75 4.62 4.43 2d21A13 PHE 92 HB2 0.05 0.07 0.05 -0.04 3.15 3.27 2d21A13 PHE 92 HB3 0.05 0.08 0.11 -0.04 3.06 3.26 2d21A13 PHE 92 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 2d21A13 PHE 92 HE2 -0.31 0.00 -0.06 -0.04 7.38 6.97 2d21A13 PHE 92 HZ -0.21 0.02 -0.06 -0.04 7.32 7.02 2d21A13 THR 93 H -0.87 0.10 -0.40 -0.55 8.28 6.55 2d21A13 THR 93 HA -0.05 0.05 0.30 -0.75 4.39 3.93 2d21A13 THR 93 HB -0.38 0.11 -0.13 -0.04 4.32 3.88 2d21A13 THR 93 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 2d21A13 TRP 94 H 0.11 0.31 -0.46 -0.55 7.97 7.38 2d21A13 TRP 94 HA 0.02 0.08 0.60 -0.75 4.62 4.56 2d21A13 TRP 94 HB2 0.00 0.12 0.19 -0.04 3.23 3.50 2d21A13 TRP 94 HB3 0.03 -0.04 -0.05 -0.04 3.23 3.13 2d21A13 TRP 94 HD1 -0.01 0.11 -0.21 -0.04 7.22 7.07 2d21A13 TRP 94 HE1 0.03 0.28 0.16 -0.04 10.20 10.63 2d21A13 TRP 94 HE3 0.08 -0.03 0.05 -0.04 7.59 7.65 2d21A13 TRP 94 HZ2 0.34 -0.02 -0.16 -0.04 7.44 7.56 2d21A13 TRP 94 HZ3 0.14 0.18 0.09 -0.04 7.13 7.49 2d21A13 TRP 94 HH2 0.22 -0.08 -0.09 -0.04 7.19 7.20 2d21A13 ASP 95 H 0.23 0.47 0.01 -0.55 8.40 8.56 2d21A13 ASP 95 HA 0.15 0.02 0.43 -0.75 4.63 4.47 2d21A13 ASP 95 HB2 0.16 0.11 0.19 -0.04 2.71 3.12 2d21A13 ASP 95 HB3 0.11 0.01 0.06 -0.04 2.70 2.85 2d21A13 ALA 96 H 0.08 0.29 -0.47 -0.55 8.40 7.75 2d21A13 ALA 96 HA -0.08 0.04 0.25 -0.75 4.34 3.79 2d21A13 ALA 96 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 2d21A13 VAL 97 H 0.05 0.44 -0.69 -0.55 8.24 7.49 2d21A13 VAL 97 HA -0.24 0.06 0.56 -0.75 4.13 3.75 2d21A13 VAL 97 HB 0.21 -0.12 0.05 -0.04 2.12 2.23 2d21A13 VAL 97 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 2d21A13 VAL 97 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 2d21A13 ARG 98 H 0.09 0.35 0.04 -0.55 8.46 8.39 2d21A13 ARG 98 HA 0.21 0.03 0.68 -0.75 4.34 4.50 2d21A13 ARG 98 HB2 0.11 0.08 0.18 -0.04 1.90 2.22 2d21A13 ARG 98 HB3 0.10 0.05 0.12 -0.04 1.80 2.04 2d21A13 ARG 98 HG2 0.08 -0.00 0.01 -0.04 1.67 1.72 2d21A13 ARG 98 HG3 0.20 0.13 -0.11 -0.04 1.67 1.85 2d21A13 ARG 98 HD2 0.07 -0.05 -0.08 -0.04 3.22 3.12 2d21A13 ARG 98 HD3 0.09 -0.02 0.04 -0.04 3.22 3.29 2d21A13 TYR 99 H 0.21 0.35 0.16 -0.55 8.29 8.46 2d21A13 TYR 99 HA 0.11 0.15 0.60 -0.75 4.56 4.67 2d21A13 TYR 99 HB2 0.13 0.01 -0.34 -0.04 3.06 2.82 2d21A13 TYR 99 HB3 0.08 0.13 -0.33 -0.04 2.98 2.82 2d21A13 TYR 99 HD2 0.09 0.07 -0.08 -0.04 7.15 7.19 2d21A13 TYR 99 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2d21A13 ASN 100 H -0.57 0.16 0.02 -0.55 8.53 7.60 2d21A13 ASN 100 HA -0.08 0.09 0.51 -0.75 4.76 4.53 2d21A13 ASN 100 HB2 -0.05 0.00 0.21 -0.04 2.88 3.00 2d21A13 ASN 100 HB3 -0.05 0.02 0.12 -0.04 2.79 2.83 2d21A13 ASN 100 HD21 -0.11 0.01 0.01 -0.04 7.03 6.90 2d21A13 ASN 100 HD22 -0.17 0.01 -0.01 -0.04 7.74 7.54 2d21A13 GLY 101 H 0.03 0.48 0.22 -0.55 8.43 8.62 2d21A13 GLY 101 HA2 0.02 -0.01 0.40 -0.51 4.01 3.92 2d21A13 GLY 101 HA3 0.03 0.06 0.57 -0.51 4.01 4.16 2d21A13 LYS 102 H 0.12 0.38 -0.43 -0.55 8.42 7.93 2d21A13 LYS 102 HA 0.04 0.11 0.55 -0.75 4.32 4.27 2d21A13 LYS 102 HB2 0.04 -0.03 0.15 -0.04 1.87 1.99 2d21A13 LYS 102 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2d21A13 LYS 102 HG2 0.08 -0.00 0.01 -0.04 1.46 1.50 2d21A13 LYS 102 HG3 0.21 0.01 -0.07 -0.04 1.46 1.57 2d21A13 LYS 102 HD2 0.08 -0.08 -0.44 -0.04 1.69 1.21 2d21A13 LYS 102 HD3 -0.01 0.10 -0.00 -0.04 1.68 1.74 2d21A13 LYS 102 HE2 0.07 -0.07 -0.09 -0.04 2.99 2.86 2d21A13 LYS 102 HE3 -0.43 0.01 -0.15 -0.04 2.99 2.37 2d21A13 LEU 103 H 0.05 0.15 0.14 -0.55 8.37 8.15 2d21A13 LEU 103 HA 0.17 0.18 0.80 -0.75 4.35 4.74 2d21A13 LEU 103 HB2 0.07 -0.01 -0.02 -0.04 1.64 1.64 2d21A13 LEU 103 HB3 0.21 0.02 0.08 -0.04 1.64 1.91 2d21A13 LEU 103 HG -0.01 -0.05 -0.24 -0.04 1.64 1.30 2d21A13 LEU 103 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.63 2d21A13 LEU 103 HD23 0.08 0.02 -0.03 -0.04 0.89 0.93 2d21A13 ILE 104 H 0.19 0.25 0.18 -0.55 8.25 8.33 2d21A13 ILE 104 HA -0.01 0.22 0.76 -0.75 4.18 4.40 2d21A13 ILE 104 HB -0.00 -0.06 -0.02 -0.04 1.89 1.77 2d21A13 ILE 104 HG12 0.28 0.13 -0.18 -0.04 1.49 1.67 2d21A13 ILE 104 HG13 0.31 0.00 -0.10 -0.04 1.21 1.38 2d21A13 ILE 104 HG23 -0.41 -0.01 -0.35 -0.04 0.93 0.12 2d21A13 ILE 104 HD13 0.29 -0.03 -0.20 -0.04 0.88 0.91 2d21A13 ALA 105 H 0.24 0.26 0.25 -0.55 8.40 8.60 2d21A13 ALA 105 HA -0.01 0.14 0.66 -0.75 4.34 4.38 2d21A13 ALA 105 HB3 0.33 0.00 -0.13 -0.04 1.41 1.58 2d21A13 TYR 106 H -0.05 0.50 0.31 -0.55 8.29 8.50 2d21A13 TYR 106 HA -0.27 0.24 0.85 -0.75 4.56 4.63 2d21A13 TYR 106 HB2 -0.08 0.11 0.03 -0.04 3.06 3.08 2d21A13 TYR 106 HB3 0.16 0.01 -0.08 -0.04 2.98 3.04 2d21A13 TYR 106 HD2 -0.00 -0.04 -0.13 -0.04 7.15 6.93 2d21A13 TYR 106 HE2 -0.06 -0.08 -0.05 -0.04 6.85 6.62 2d21A13 PRO 107 HA -0.07 0.18 0.57 -0.51 4.44 4.61 2d21A13 PRO 107 HB2 -0.21 -0.08 -0.09 -0.04 2.28 1.85 2d21A13 PRO 107 HB3 -0.23 0.21 0.05 -0.04 2.02 2.01 2d21A13 PRO 107 HG2 -0.62 -0.02 -0.02 -0.04 2.03 1.32 2d21A13 PRO 107 HG3 -0.81 0.07 -0.26 -0.04 2.03 0.99 2d21A13 PRO 107 HD2 -1.16 0.08 0.17 -0.04 3.68 2.72 2d21A13 PRO 107 HD3 -0.83 0.23 0.13 -0.04 3.65 3.14 2d21A13 ILE 108 H 0.01 0.19 0.17 -0.55 8.25 8.07 2d21A13 ILE 108 HA -0.01 0.12 0.75 -0.75 4.18 4.29 2d21A13 ILE 108 HB 0.15 -0.04 0.02 -0.04 1.89 1.99 2d21A13 ILE 108 HG12 0.29 0.10 -0.35 -0.04 1.49 1.49 2d21A13 ILE 108 HG13 0.44 -0.02 -0.10 -0.04 1.21 1.49 2d21A13 ILE 108 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 2d21A13 ILE 108 HD13 0.18 0.04 -0.11 -0.04 0.88 0.95 2d21A13 ALA 109 H 0.04 0.15 0.19 -0.55 8.40 8.23 2d21A13 ALA 109 HA 0.03 0.18 0.95 -0.75 4.34 4.75 2d21A13 ALA 109 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2d21A13 VAL 110 H 0.05 0.40 -0.23 -0.55 8.24 7.91 2d21A13 VAL 110 HA 0.07 0.03 0.88 -0.75 4.13 4.36 2d21A13 VAL 110 HB 0.09 -0.02 -0.07 -0.04 2.12 2.07 2d21A13 VAL 110 HG13 0.18 0.03 -0.07 -0.04 0.97 1.07 2d21A13 VAL 110 HG23 0.07 -0.03 -0.33 -0.04 0.95 0.62 2d21A13 GLU 111 H 0.07 0.05 0.20 -0.55 8.60 8.38 2d21A13 GLU 111 HA 0.09 0.10 0.60 -0.75 4.29 4.33 2d21A13 GLU 111 HB2 0.10 0.05 0.07 -0.04 2.09 2.28 2d21A13 GLU 111 HB3 0.15 0.04 0.04 -0.04 1.99 2.19 2d21A13 GLU 111 HG2 0.07 -0.07 -0.08 -0.04 2.34 2.21 2d21A13 GLU 111 HG3 0.09 -0.06 -0.08 -0.04 2.34 2.26 2d21A13 ALA 112 H 0.10 0.25 0.24 -0.55 8.40 8.45 2d21A13 ALA 112 HA 0.03 0.11 0.57 -0.75 4.34 4.29 2d21A13 ALA 112 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 2d21A13 LEU 113 H -0.02 0.16 0.14 -0.55 8.37 8.11 2d21A13 LEU 113 HA -0.16 -0.02 0.51 -0.75 4.35 3.94 2d21A13 LEU 113 HB2 -0.06 0.03 0.10 -0.04 1.64 1.67 2d21A13 LEU 113 HB3 -0.10 0.04 -0.01 -0.04 1.64 1.53 2d21A13 LEU 113 HG -0.10 -0.01 0.00 -0.04 1.64 1.50 2d21A13 LEU 113 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.57 2d21A13 LEU 113 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 2d21A13 SER 114 H -0.09 0.16 0.32 -0.55 8.46 8.30 2d21A13 SER 114 HA 0.04 0.17 0.79 -0.75 4.49 4.74 2d21A13 SER 114 HB2 0.13 0.06 0.12 -0.04 3.95 4.22 2d21A13 SER 114 HB3 0.11 -0.02 0.10 -0.04 3.93 4.08 2d21A13 LEU 115 H 0.05 0.30 0.18 -0.55 8.37 8.36 2d21A13 LEU 115 HA 0.01 0.06 0.75 -0.75 4.35 4.41 2d21A13 LEU 115 HB2 0.02 0.02 -0.22 -0.04 1.64 1.42 2d21A13 LEU 115 HB3 0.06 0.00 -0.15 -0.04 1.64 1.52 2d21A13 LEU 115 HG 0.20 0.00 -0.29 -0.04 1.64 1.50 2d21A13 LEU 115 HD13 -0.05 -0.00 0.07 -0.04 0.93 0.91 2d21A13 LEU 115 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2d21A13 ILE 116 H -0.07 0.52 0.22 -0.55 8.25 8.38 2d21A13 ILE 116 HA -0.30 0.18 0.78 -0.75 4.18 4.08 2d21A13 ILE 116 HB -0.32 -0.06 -0.02 -0.04 1.89 1.45 2d21A13 ILE 116 HG12 -0.08 -0.01 -0.18 -0.04 1.49 1.17 2d21A13 ILE 116 HG13 -0.06 0.21 -0.37 -0.04 1.21 0.95 2d21A13 ILE 116 HG23 -0.80 0.01 -0.13 -0.04 0.93 -0.04 2d21A13 ILE 116 HD13 0.02 -0.04 -0.32 -0.04 0.88 0.50 2d21A13 TYR 117 H -0.40 0.30 0.13 -0.55 8.29 7.76 2d21A13 TYR 117 HA -0.13 0.08 0.82 -0.75 4.56 4.58 2d21A13 TYR 117 HB2 -0.08 0.05 0.07 -0.04 3.06 3.06 2d21A13 TYR 117 HB3 -0.12 0.02 -0.07 -0.04 2.98 2.77 2d21A13 TYR 117 HD2 -0.05 -0.13 -0.12 -0.04 7.15 6.80 2d21A13 TYR 117 HE2 -0.02 0.09 -0.00 -0.04 6.85 6.88 2d21A13 ASN 118 H 0.06 0.54 0.19 -0.55 8.53 8.77 2d21A13 ASN 118 HA 0.08 0.11 0.68 -0.75 4.76 4.88 2d21A13 ASN 118 HB2 0.08 0.17 0.20 -0.04 2.88 3.29 2d21A13 ASN 118 HB3 0.08 -0.00 0.20 -0.04 2.79 3.03 2d21A13 ASN 118 HD21 0.10 0.08 0.03 -0.04 7.03 7.20 2d21A13 ASN 118 HD22 0.14 -0.03 -0.02 -0.04 7.74 7.79 2d21A13 LYS 119 H 0.32 0.24 -0.49 -0.55 8.42 7.93 2d21A13 LYS 119 HA 0.08 0.05 0.43 -0.75 4.32 4.13 2d21A13 LYS 119 HB2 0.32 0.03 0.10 -0.04 1.87 2.28 2d21A13 LYS 119 HB3 0.08 0.02 -0.12 -0.04 1.79 1.73 2d21A13 LYS 119 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.32 2d21A13 LYS 119 HG3 -0.20 0.04 -0.01 -0.04 1.46 1.24 2d21A13 LYS 119 HD2 -0.11 -0.07 -0.04 -0.04 1.69 1.43 2d21A13 LYS 119 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.58 2d21A13 LYS 119 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2d21A13 LYS 119 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.86 2d21A13 ASP 120 H 0.12 0.35 0.10 -0.55 8.40 8.41 2d21A13 ASP 120 HA 0.05 0.13 0.26 -0.75 4.63 4.32 2d21A13 ASP 120 HB2 0.04 0.15 -0.15 -0.04 2.71 2.70 2d21A13 ASP 120 HB3 0.05 -0.04 0.02 -0.04 2.70 2.68 2d21A13 LEU 121 H 0.03 0.12 0.16 -0.55 8.37 8.13 2d21A13 LEU 121 HA 0.03 0.20 0.78 -0.75 4.35 4.60 2d21A13 LEU 121 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2d21A13 LEU 121 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 2d21A13 LEU 121 HG 0.02 0.00 -0.08 -0.04 1.64 1.54 2d21A13 LEU 121 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2d21A13 LEU 121 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 2d21A13 LEU 122 H 0.03 -0.06 -0.04 -0.55 8.37 7.75 2d21A13 LEU 122 HA 0.02 0.14 0.55 -0.75 4.35 4.30 2d21A13 LEU 122 HB2 0.02 -0.06 0.02 -0.04 1.64 1.59 2d21A13 LEU 122 HB3 0.02 0.08 -0.14 -0.04 1.64 1.56 2d21A13 LEU 122 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2d21A13 LEU 122 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2d21A13 LEU 122 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2d21A13 PRO 123 HA 0.05 0.11 0.39 -0.51 4.44 4.48 2d21A13 PRO 123 HB2 0.02 0.02 0.14 -0.04 2.28 2.43 2d21A13 PRO 123 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2d21A13 PRO 123 HG2 0.01 0.03 0.15 -0.04 2.03 2.18 2d21A13 PRO 123 HG3 0.01 0.02 0.10 -0.04 2.03 2.13 2d21A13 PRO 123 HD2 0.02 0.06 0.13 -0.04 3.68 3.84 2d21A13 PRO 123 HD3 0.02 0.16 0.20 -0.04 3.65 3.98 2d21A13 ASN 124 H 0.08 0.42 0.03 -0.55 8.53 8.51 2d21A13 ASN 124 HA 0.01 0.17 0.76 -0.75 4.76 4.96 2d21A13 ASN 124 HB2 0.02 -0.04 -0.19 -0.04 2.88 2.63 2d21A13 ASN 124 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 2d21A13 ASN 124 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 2d21A13 ASN 124 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 2d21A13 PRO 125 HA 0.03 0.09 0.54 -0.51 4.44 4.58 2d21A13 PRO 125 HB2 0.02 0.18 -0.00 -0.04 2.28 2.43 2d21A13 PRO 125 HB3 0.12 -0.06 0.06 -0.04 2.02 2.10 2d21A13 PRO 125 HG2 -0.00 0.05 -0.06 -0.04 2.03 1.98 2d21A13 PRO 125 HG3 0.03 -0.00 -0.02 -0.04 2.03 1.99 2d21A13 PRO 125 HD2 0.01 0.11 0.07 -0.04 3.68 3.84 2d21A13 PRO 125 HD3 0.04 0.07 -0.30 -0.04 3.65 3.42 2d21A13 PRO 126 HA -0.20 0.05 0.41 -0.51 4.44 4.19 2d21A13 PRO 126 HB2 -0.26 -0.11 -0.09 -0.04 2.28 1.78 2d21A13 PRO 126 HB3 -0.42 0.02 0.03 -0.04 2.02 1.61 2d21A13 PRO 126 HG2 -0.15 0.11 -0.22 -0.04 2.03 1.73 2d21A13 PRO 126 HG3 -0.38 -0.01 -0.00 -0.04 2.03 1.60 2d21A13 PRO 126 HD2 -0.07 0.13 0.18 -0.04 3.68 3.88 2d21A13 PRO 126 HD3 -0.91 0.11 0.17 -0.04 3.65 2.97 2d21A13 LYS 127 H -0.12 -0.03 0.15 -0.55 8.42 7.86 2d21A13 LYS 127 HA -0.04 0.29 0.79 -0.75 4.32 4.61 2d21A13 LYS 127 HB2 -0.04 -0.08 0.00 -0.04 1.87 1.72 2d21A13 LYS 127 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.72 2d21A13 LYS 127 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.28 2d21A13 LYS 127 HG3 -0.04 0.16 -0.32 -0.04 1.46 1.22 2d21A13 LYS 127 HD2 -0.04 0.11 -0.09 -0.04 1.69 1.62 2d21A13 LYS 127 HD3 -0.08 -0.10 -0.07 -0.04 1.68 1.40 2d21A13 LYS 127 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.89 2d21A13 LYS 127 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80 2d21A13 THR 128 H -0.09 0.09 0.16 -0.55 8.28 7.89 2d21A13 THR 128 HA -0.01 0.30 0.30 -0.75 4.39 4.22 2d21A13 THR 128 HB 0.02 0.22 -0.08 -0.04 4.32 4.44 2d21A13 THR 128 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 2d21A13 TRP 129 H 0.11 0.76 0.29 -0.55 7.97 8.59 2d21A13 TRP 129 HA -0.12 0.04 0.44 -0.75 4.62 4.23 2d21A13 TRP 129 HB2 -0.49 0.09 0.16 -0.04 3.23 2.94 2d21A13 TRP 129 HB3 -0.54 0.02 0.01 -0.04 3.23 2.68 2d21A13 TRP 129 HD1 -0.21 0.05 0.02 -0.04 7.22 7.04 2d21A13 TRP 129 HE1 -0.18 0.04 -0.02 -0.04 10.20 10.00 2d21A13 TRP 129 HE3 -0.09 -0.03 0.03 -0.04 7.59 7.45 2d21A13 TRP 129 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 2d21A13 TRP 129 HZ3 -0.11 0.00 -0.06 -0.04 7.13 6.93 2d21A13 TRP 129 HH2 -1.02 -0.01 -0.09 -0.04 7.19 6.03 2d21A13 GLU 130 H 0.06 0.10 -0.29 -0.55 8.60 7.93 2d21A13 GLU 130 HA 0.33 0.09 0.37 -0.75 4.29 4.32 2d21A13 GLU 130 HB2 0.05 0.06 0.09 -0.04 2.09 2.24 2d21A13 GLU 130 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 2d21A13 GLU 130 HG2 0.02 -0.09 -0.13 -0.04 2.34 2.09 2d21A13 GLU 130 HG3 0.02 0.06 -0.28 -0.04 2.34 2.09 2d21A13 GLU 131 H 0.02 0.40 -0.45 -0.55 8.60 8.02 2d21A13 GLU 131 HA -0.01 0.14 0.72 -0.75 4.29 4.39 2d21A13 GLU 131 HB2 -0.05 0.04 0.08 -0.04 2.09 2.12 2d21A13 GLU 131 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 2d21A13 GLU 131 HG2 -0.13 0.07 -0.02 -0.04 2.34 2.22 2d21A13 GLU 131 HG3 -0.12 0.03 -0.14 -0.04 2.34 2.06 2d21A13 ILE 132 H 0.03 0.43 -0.08 -0.55 8.25 8.08 2d21A13 ILE 132 HA -0.10 0.05 0.47 -0.75 4.18 3.85 2d21A13 ILE 132 HB 0.21 0.20 0.24 -0.04 1.89 2.50 2d21A13 ILE 132 HG12 -0.36 -0.03 0.15 -0.04 1.49 1.21 2d21A13 ILE 132 HG13 -0.99 -0.02 0.08 -0.04 1.21 0.24 2d21A13 ILE 132 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2d21A13 ILE 132 HD13 -0.52 -0.00 -0.03 -0.04 0.88 0.28 2d21A13 PRO 133 HA 0.15 0.05 0.45 -0.51 4.44 4.58 2d21A13 PRO 133 HB2 0.10 0.07 -0.01 -0.04 2.28 2.40 2d21A13 PRO 133 HB3 0.25 0.02 0.08 -0.04 2.02 2.32 2d21A13 PRO 133 HG2 0.02 0.16 0.01 -0.04 2.03 2.17 2d21A13 PRO 133 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 2d21A13 PRO 133 HD2 0.19 0.08 -0.11 -0.04 3.68 3.80 2d21A13 PRO 133 HD3 0.37 0.12 0.13 -0.04 3.65 4.23 2d21A13 ALA 134 H 0.02 0.17 -0.57 -0.55 8.40 7.47 2d21A13 ALA 134 HA -0.04 0.06 0.41 -0.75 4.34 4.03 2d21A13 ALA 134 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 2d21A13 LEU 135 H -0.02 0.40 -0.31 -0.55 8.37 7.89 2d21A13 LEU 135 HA -0.03 0.11 0.66 -0.75 4.35 4.33 2d21A13 LEU 135 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 2d21A13 LEU 135 HB3 -0.05 0.09 0.17 -0.04 1.64 1.82 2d21A13 LEU 135 HG -0.03 -0.05 -0.15 -0.04 1.64 1.37 2d21A13 LEU 135 HD13 -0.03 0.00 0.04 -0.04 0.93 0.91 2d21A13 LEU 135 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 2d21A13 ASP 136 H -0.01 0.30 -0.10 -0.55 8.40 8.04 2d21A13 ASP 136 HA -0.00 -0.02 0.47 -0.75 4.63 4.33 2d21A13 ASP 136 HB2 0.07 0.06 0.20 -0.04 2.71 3.00 2d21A13 ASP 136 HB3 -0.03 0.11 0.18 -0.04 2.70 2.92 2d21A13 LYS 137 H -0.12 0.48 -0.15 -0.55 8.42 8.07 2d21A13 LYS 137 HA -0.13 0.06 0.33 -0.75 4.32 3.81 2d21A13 LYS 137 HB2 -0.10 0.00 0.02 -0.04 1.87 1.75 2d21A13 LYS 137 HB3 -0.22 -0.00 0.08 -0.04 1.79 1.60 2d21A13 LYS 137 HG2 -0.09 0.12 0.10 -0.04 1.46 1.54 2d21A13 LYS 137 HG3 -0.06 0.06 -0.06 -0.04 1.46 1.36 2d21A13 LYS 137 HD2 -0.09 -0.04 -0.00 -0.04 1.69 1.52 2d21A13 LYS 137 HD3 -0.05 -0.01 0.05 -0.04 1.68 1.62 2d21A13 LYS 137 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 2d21A13 LYS 137 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2d21A13 GLU 138 H -0.05 0.17 -0.54 -0.55 8.60 7.63 2d21A13 GLU 138 HA -0.03 0.06 0.49 -0.75 4.29 4.05 2d21A13 GLU 138 HB2 -0.03 0.11 0.16 -0.04 2.09 2.30 2d21A13 GLU 138 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2d21A13 GLU 138 HG2 -0.04 0.17 0.14 -0.04 2.34 2.58 2d21A13 GLU 138 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 2d21A13 LEU 139 H -0.02 0.49 -0.07 -0.55 8.37 8.22 2d21A13 LEU 139 HA -0.00 0.05 0.52 -0.75 4.35 4.17 2d21A13 LEU 139 HB2 0.00 -0.01 0.08 -0.04 1.64 1.66 2d21A13 LEU 139 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 2d21A13 LEU 139 HG -0.01 0.03 0.03 -0.04 1.64 1.64 2d21A13 LEU 139 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2d21A13 LEU 139 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2d21A13 LYS 140 H -0.02 0.50 -0.18 -0.55 8.42 8.17 2d21A13 LYS 140 HA 0.00 0.03 -0.00 -0.75 4.32 3.60 2d21A13 LYS 140 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.77 2d21A13 LYS 140 HB3 -0.04 0.02 0.03 -0.04 1.79 1.77 2d21A13 LYS 140 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 2d21A13 LYS 140 HG3 -0.00 0.02 -0.11 -0.04 1.46 1.33 2d21A13 LYS 140 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 2d21A13 LYS 140 HD3 0.02 0.13 0.01 -0.04 1.68 1.80 2d21A13 LYS 140 HE2 0.04 -0.17 0.08 -0.04 2.99 2.90 2d21A13 LYS 140 HE3 0.03 0.02 -0.23 -0.04 2.99 2.77 2d21A13 ALA 141 H -0.02 0.35 -0.45 -0.55 8.40 7.74 2d21A13 ALA 141 HA -0.01 0.01 0.29 -0.75 4.34 3.88 2d21A13 ALA 141 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2d21A13 LYS 142 H -0.00 0.27 -0.75 -0.55 8.42 7.38 2d21A13 LYS 142 HA -0.00 0.10 0.79 -0.75 4.32 4.45 2d21A13 LYS 142 HB2 0.00 -0.08 0.16 -0.04 1.87 1.91 2d21A13 LYS 142 HB3 -0.00 -0.02 -0.09 -0.04 1.79 1.63 2d21A13 LYS 142 HG2 -0.00 -0.10 -0.00 -0.04 1.46 1.32 2d21A13 LYS 142 HG3 -0.00 0.20 0.07 -0.04 1.46 1.69 2d21A13 LYS 142 HD2 0.00 -0.09 0.01 -0.04 1.69 1.58 2d21A13 LYS 142 HD3 0.00 0.26 -0.22 -0.04 1.68 1.68 2d21A13 LYS 142 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2d21A13 LYS 142 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.89 2d21A13 GLY 143 H 0.00 0.27 -0.14 -0.55 8.43 8.01 2d21A13 GLY 143 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 2d21A13 GLY 143 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 2d21A13 LYS 144 H 0.01 0.23 0.10 -0.55 8.42 8.20 2d21A13 LYS 144 HA 0.02 0.12 0.72 -0.75 4.32 4.43 2d21A13 LYS 144 HB2 0.02 0.07 0.03 -0.04 1.87 1.96 2d21A13 LYS 144 HB3 0.03 -0.13 0.18 -0.04 1.79 1.83 2d21A13 LYS 144 HG2 0.02 0.01 0.08 -0.04 1.46 1.52 2d21A13 LYS 144 HG3 0.02 0.02 -0.41 -0.04 1.46 1.05 2d21A13 LYS 144 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2d21A13 LYS 144 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2d21A13 LYS 144 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 2d21A13 LYS 144 HE3 0.02 -0.06 0.02 -0.04 2.99 2.92 2d21A13 SER 145 H 0.04 0.07 0.14 -0.55 8.46 8.16 2d21A13 SER 145 HA 0.04 0.05 0.44 -0.75 4.49 4.27 2d21A13 SER 145 HB2 0.08 -0.03 0.09 -0.04 3.95 4.04 2d21A13 SER 145 HB3 0.08 0.11 0.19 -0.04 3.93 4.27 2d21A13 ALA 146 H 0.05 0.02 0.19 -0.55 8.40 8.12 2d21A13 ALA 146 HA 0.02 0.21 0.76 -0.75 4.34 4.57 2d21A13 ALA 146 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 2d21A13 LEU 147 H 0.03 0.05 0.16 -0.55 8.37 8.06 2d21A13 LEU 147 HA -0.01 0.31 0.69 -0.75 4.35 4.59 2d21A13 LEU 147 HB2 -0.10 0.01 -0.01 -0.04 1.64 1.50 2d21A13 LEU 147 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 2d21A13 LEU 147 HG 0.22 -0.04 -0.42 -0.04 1.64 1.36 2d21A13 LEU 147 HD13 -0.10 0.03 -0.19 -0.04 0.93 0.63 2d21A13 LEU 147 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 2d21A13 MET 148 H 0.04 0.41 0.14 -0.55 8.47 8.52 2d21A13 MET 148 HA 0.11 0.05 0.63 -0.75 4.52 4.57 2d21A13 MET 148 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2d21A13 MET 148 HB3 0.05 -0.05 0.01 -0.04 2.03 1.99 2d21A13 MET 148 HG2 0.04 -0.05 0.08 -0.04 2.63 2.66 2d21A13 MET 148 HG3 0.06 0.14 -0.08 -0.04 2.56 2.64 2d21A13 MET 148 HE3 0.03 -0.02 -0.11 -0.04 2.10 1.96 2d21A13 PHE 149 H 0.08 0.30 0.11 -0.55 8.34 8.27 2d21A13 PHE 149 HA -0.12 0.14 0.58 -0.75 4.62 4.46 2d21A13 PHE 149 HB2 -0.59 -0.00 0.12 -0.04 3.15 2.64 2d21A13 PHE 149 HB3 -0.19 0.01 -0.11 -0.04 3.06 2.72 2d21A13 PHE 149 HD2 -0.49 -0.06 -0.13 -0.04 7.28 6.56 2d21A13 PHE 149 HE2 0.21 -0.01 -0.14 -0.04 7.38 7.40 2d21A13 PHE 149 HZ 0.07 0.00 -0.10 -0.04 7.32 7.24 2d21A13 ASN 150 H -0.15 0.15 0.05 -0.55 8.53 8.03 2d21A13 ASN 150 HA -0.18 0.12 0.23 -0.75 4.76 4.17 2d21A13 ASN 150 HB2 -0.01 -0.14 0.04 -0.04 2.88 2.74 2d21A13 ASN 150 HB3 0.04 -0.03 -0.23 -0.04 2.79 2.54 2d21A13 ASN 150 HD21 -0.04 0.05 0.22 -0.04 7.03 7.21 2d21A13 ASN 150 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 2d21A13 LEU 151 H -0.24 0.73 0.26 -0.55 8.37 8.57 2d21A13 LEU 151 HA -0.21 0.12 0.74 -0.75 4.35 4.24 2d21A13 LEU 151 HB2 -0.17 0.21 0.03 -0.04 1.64 1.67 2d21A13 LEU 151 HB3 -0.12 -0.01 0.14 -0.04 1.64 1.61 2d21A13 LEU 151 HG -1.00 -0.05 -0.30 -0.04 1.64 0.25 2d21A13 LEU 151 HD13 -0.37 0.02 -0.04 -0.04 0.93 0.50 2d21A13 LEU 151 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2d21A13 GLN 152 H -0.05 -0.09 0.01 -0.55 8.47 7.80 2d21A13 GLN 152 HA 0.01 0.25 0.75 -0.75 4.36 4.62 2d21A13 GLN 152 HB2 0.02 -0.14 0.05 -0.04 2.15 2.05 2d21A13 GLN 152 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 2d21A13 GLN 152 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.27 2d21A13 GLN 152 HG3 -0.00 -0.02 -0.02 -0.04 2.39 2.30 2d21A13 GLN 152 HE21 -0.07 0.32 -0.45 -0.04 6.97 6.73 2d21A13 GLN 152 HE22 -0.04 0.40 -0.02 -0.04 7.69 7.99 2d21A13 GLU 153 H 0.06 0.01 -0.07 -0.55 8.60 8.05 2d21A13 GLU 153 HA 0.15 0.29 0.83 -0.75 4.29 4.80 2d21A13 GLU 153 HB2 0.12 -0.04 0.13 -0.04 2.09 2.26 2d21A13 GLU 153 HB3 0.17 -0.01 0.07 -0.04 1.99 2.18 2d21A13 GLU 153 HG2 0.07 0.14 -0.01 -0.04 2.34 2.50 2d21A13 GLU 153 HG3 0.06 -0.13 -0.06 -0.04 2.34 2.17 2d21A13 PRO 154 HA 0.26 0.12 0.31 -0.51 4.44 4.61 2d21A13 PRO 154 HB2 0.36 0.01 -0.07 -0.04 2.28 2.54 2d21A13 PRO 154 HB3 0.18 0.12 -0.23 -0.04 2.02 2.05 2d21A13 PRO 154 HG2 0.31 -0.01 0.05 -0.04 2.03 2.34 2d21A13 PRO 154 HG3 0.25 0.22 0.11 -0.04 2.03 2.57 2d21A13 PRO 154 HD2 0.30 0.07 0.26 -0.04 3.68 4.27 2d21A13 PRO 154 HD3 0.17 0.28 0.21 -0.04 3.65 4.28 2d21A13 TYR 155 H 0.40 0.11 -0.31 -0.55 8.29 7.93 2d21A13 TYR 155 HA 0.04 0.10 0.37 -0.75 4.56 4.31 2d21A13 TYR 155 HB2 -0.07 -0.06 0.04 -0.04 3.06 2.93 2d21A13 TYR 155 HB3 -0.15 0.09 -0.04 -0.04 2.98 2.84 2d21A13 TYR 155 HD2 -0.44 -0.03 0.02 -0.04 7.15 6.67 2d21A13 TYR 155 HE2 -0.60 0.04 0.01 -0.04 6.85 6.26 2d21A13 PHE 156 H 0.41 0.15 -0.21 -0.55 8.34 8.14 2d21A13 PHE 156 HA 0.16 0.13 0.54 -0.75 4.62 4.70 2d21A13 PHE 156 HB2 0.13 -0.04 0.08 -0.04 3.15 3.28 2d21A13 PHE 156 HB3 0.27 0.13 0.07 -0.04 3.06 3.49 2d21A13 PHE 156 HD2 0.14 0.01 -0.23 -0.04 7.28 7.15 2d21A13 PHE 156 HE2 -0.09 -0.03 -0.16 -0.04 7.38 7.06 2d21A13 PHE 156 HZ -0.01 0.01 -0.07 -0.04 7.32 7.22 2d21A13 THR 157 H 0.42 0.15 -0.15 -0.55 8.28 8.15 2d21A13 THR 157 HA 0.22 0.07 0.41 -0.75 4.39 4.34 2d21A13 THR 157 HB 0.16 -0.02 0.06 -0.04 4.32 4.47 2d21A13 THR 157 HG23 0.35 0.03 0.01 -0.04 1.22 1.57 2d21A13 TRP 158 H 0.45 0.35 -0.40 -0.55 7.97 7.82 2d21A13 TRP 158 HA 0.10 -0.04 0.28 -0.75 4.62 4.21 2d21A13 TRP 158 HB2 0.44 -0.00 0.06 -0.04 3.23 3.68 2d21A13 TRP 158 HB3 0.41 0.19 0.11 -0.04 3.23 3.89 2d21A13 TRP 158 HD1 0.41 0.04 -0.01 -0.04 7.22 7.62 2d21A13 TRP 158 HE1 -0.21 0.11 -0.06 -0.04 10.20 9.99 2d21A13 TRP 158 HE3 0.08 -0.01 -0.02 -0.04 7.59 7.60 2d21A13 TRP 158 HZ2 -0.10 -0.09 -0.09 -0.04 7.44 7.11 2d21A13 TRP 158 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 2d21A13 TRP 158 HH2 -0.08 -0.05 -0.28 -0.04 7.19 6.73 2d21A13 PRO 159 HA -0.83 0.06 0.21 -0.51 4.44 3.37 2d21A13 PRO 159 HB2 -0.25 0.01 -0.07 -0.04 2.28 1.93 2d21A13 PRO 159 HB3 -0.24 0.04 -0.09 -0.04 2.02 1.68 2d21A13 PRO 159 HG2 -0.30 0.11 -0.03 -0.04 2.03 1.77 2d21A13 PRO 159 HG3 -0.11 0.01 0.06 -0.04 2.03 1.95 2d21A13 PRO 159 HD2 0.09 0.15 -0.23 -0.04 3.68 3.65 2d21A13 PRO 159 HD3 0.29 0.12 0.10 -0.04 3.65 4.12 2d21A13 LEU 160 H -0.29 0.27 -0.77 -0.55 8.37 7.04 2d21A13 LEU 160 HA -0.37 0.07 0.60 -0.75 4.35 3.89 2d21A13 LEU 160 HB2 -0.56 -0.01 0.04 -0.04 1.64 1.07 2d21A13 LEU 160 HB3 -0.35 0.19 0.16 -0.04 1.64 1.61 2d21A13 LEU 160 HG -0.60 0.02 -0.10 -0.04 1.64 0.92 2d21A13 LEU 160 HD13 -1.38 -0.02 -0.04 -0.04 0.93 -0.56 2d21A13 LEU 160 HD23 -1.38 -0.01 -0.01 -0.04 0.89 -0.55 2d21A13 ILE 161 H -0.24 0.50 0.12 -0.55 8.25 8.08 2d21A13 ILE 161 HA -0.17 0.02 0.32 -0.75 4.18 3.61 2d21A13 ILE 161 HB -0.07 0.03 0.20 -0.04 1.89 2.01 2d21A13 ILE 161 HG12 0.01 0.12 0.05 -0.04 1.49 1.63 2d21A13 ILE 161 HG13 -0.07 -0.05 -0.17 -0.04 1.21 0.88 2d21A13 ILE 161 HG23 -0.09 0.05 -0.12 -0.04 0.93 0.74 2d21A13 ILE 161 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2d21A13 ALA 162 H -0.56 0.57 -0.25 -0.55 8.40 7.62 2d21A13 ALA 162 HA -0.39 -0.12 0.27 -0.75 4.34 3.35 2d21A13 ALA 162 HB3 -1.42 0.03 -0.11 -0.04 1.41 -0.14 2d21A13 ALA 163 H -0.29 0.42 -0.69 -0.55 8.40 7.30 2d21A13 ALA 163 HA -0.18 0.20 0.15 -0.75 4.34 3.75 2d21A13 ALA 163 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.30 2d21A13 ASP 164 H -0.21 0.20 -0.26 -0.55 8.40 7.59 2d21A13 ASP 164 HA -0.32 0.08 0.34 -0.75 4.63 3.98 2d21A13 ASP 164 HB2 -0.57 0.00 0.07 -0.04 2.71 2.17 2d21A13 ASP 164 HB3 -0.23 -0.06 0.10 -0.04 2.70 2.47 2d21A13 GLY 165 H -0.14 0.02 -0.32 -0.55 8.43 7.45 2d21A13 GLY 165 HA2 -0.04 0.22 0.30 -0.51 4.01 3.98 2d21A13 GLY 165 HA3 -0.03 -0.05 0.39 -0.51 4.01 3.81 2d21A13 GLY 166 H -0.12 0.82 0.19 -0.55 8.43 8.77 2d21A13 GLY 166 HA2 -0.03 0.03 0.72 -0.51 4.01 4.22 2d21A13 GLY 166 HA3 -0.14 -0.05 0.25 -0.51 4.01 3.56 2d21A13 TYR 167 H -0.11 0.27 0.05 -0.55 8.29 7.95 2d21A13 TYR 167 HA 0.25 0.13 0.49 -0.75 4.56 4.67 2d21A13 TYR 167 HB2 0.04 0.04 -0.16 -0.04 3.06 2.94 2d21A13 TYR 167 HB3 0.02 0.21 -0.21 -0.04 2.98 2.95 2d21A13 TYR 167 HD2 0.00 0.04 -0.35 -0.04 7.15 6.81 2d21A13 TYR 167 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.72 2d21A13 ALA 168 H 0.37 0.25 -0.00 -0.55 8.40 8.48 2d21A13 ALA 168 HA -0.26 0.06 0.71 -0.75 4.34 4.08 2d21A13 ALA 168 HB3 -0.89 0.00 0.12 -0.04 1.41 0.60 2d21A13 PHE 169 H -0.14 0.27 0.05 -0.55 8.34 7.97 2d21A13 PHE 169 HA 0.11 0.24 0.39 -0.75 4.62 4.61 2d21A13 PHE 169 HB2 0.09 0.13 0.20 -0.04 3.15 3.53 2d21A13 PHE 169 HB3 0.15 -0.01 -0.03 -0.04 3.06 3.12 2d21A13 PHE 169 HD2 -0.01 0.06 -0.21 -0.04 7.28 7.08 2d21A13 PHE 169 HE2 -0.02 0.06 -0.09 -0.04 7.38 7.28 2d21A13 PHE 169 HZ 0.01 0.04 -0.09 -0.04 7.32 7.24 2d21A13 LYS 170 H 0.28 0.29 0.12 -0.55 8.42 8.56 2d21A13 LYS 170 HA 0.05 0.11 0.50 -0.75 4.32 4.23 2d21A13 LYS 170 HB2 -0.34 -0.01 0.03 -0.04 1.87 1.52 2d21A13 LYS 170 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.69 2d21A13 LYS 170 HG2 -0.25 -0.04 -0.08 -0.04 1.46 1.05 2d21A13 LYS 170 HG3 -0.13 0.01 -0.26 -0.04 1.46 1.04 2d21A13 LYS 170 HD2 -0.16 0.04 -0.06 -0.04 1.69 1.47 2d21A13 LYS 170 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.56 2d21A13 LYS 170 HE2 -0.75 -0.05 -0.09 -0.04 2.99 2.06 2d21A13 LYS 170 HE3 -0.43 -0.04 -0.06 -0.04 2.99 2.42 2d21A13 TYR 171 H -0.04 0.30 0.13 -0.55 8.29 8.12 2d21A13 TYR 171 HA -0.35 0.13 0.86 -0.75 4.56 4.46 2d21A13 TYR 171 HB2 -0.93 -0.01 -0.08 -0.04 3.06 2.00 2d21A13 TYR 171 HB3 -0.18 0.04 0.13 -0.04 2.98 2.92 2d21A13 TYR 171 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 2d21A13 TYR 171 HE2 0.11 -0.09 -0.17 -0.04 6.85 6.66 2d21A13 GLU 172 H -0.03 0.64 0.18 -0.55 8.60 8.84 2d21A13 GLU 172 HA -0.22 0.25 0.79 -0.75 4.29 4.35 2d21A13 GLU 172 HB2 -0.09 0.02 0.01 -0.04 2.09 2.00 2d21A13 GLU 172 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 2d21A13 GLU 172 HG2 -0.11 -0.09 0.17 -0.04 2.34 2.27 2d21A13 GLU 172 HG3 -0.10 0.08 0.05 -0.04 2.34 2.33 2d21A13 ASN 173 H -0.13 0.17 0.10 -0.55 8.53 8.12 2d21A13 ASN 173 HA -0.17 0.13 0.43 -0.75 4.76 4.39 2d21A13 ASN 173 HB2 -0.05 -0.02 0.21 -0.04 2.88 2.98 2d21A13 ASN 173 HB3 -0.05 0.04 0.12 -0.04 2.79 2.87 2d21A13 ASN 173 HD21 -0.06 -0.03 0.07 -0.04 7.03 6.98 2d21A13 ASN 173 HD22 -0.07 0.05 0.04 -0.04 7.74 7.73 2d21A13 GLY 174 H -0.20 0.50 0.31 -0.55 8.43 8.50 2d21A13 GLY 174 HA2 0.28 0.04 0.29 -0.51 4.01 4.11 2d21A13 GLY 174 HA3 0.10 0.09 0.48 -0.51 4.01 4.16 2d21A13 LYS 175 H 0.07 0.11 -0.75 -0.55 8.42 7.30 2d21A13 LYS 175 HA 0.14 0.17 0.75 -0.75 4.32 4.63 2d21A13 LYS 175 HB2 0.02 -0.09 -0.06 -0.04 1.87 1.70 2d21A13 LYS 175 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 2d21A13 LYS 175 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.37 2d21A13 LYS 175 HG3 0.06 0.03 -0.03 -0.04 1.46 1.47 2d21A13 LYS 175 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 2d21A13 LYS 175 HD3 0.05 0.06 -0.52 -0.04 1.68 1.23 2d21A13 LYS 175 HE2 -0.00 -0.13 -0.13 -0.04 2.99 2.68 2d21A13 LYS 175 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.86 2d21A13 TYR 176 H 0.24 0.31 -0.01 -0.55 8.29 8.28 2d21A13 TYR 176 HA 0.19 0.21 0.85 -0.75 4.56 5.06 2d21A13 TYR 176 HB2 -0.22 0.01 -0.10 -0.04 3.06 2.71 2d21A13 TYR 176 HB3 -0.10 -0.00 0.08 -0.04 2.98 2.92 2d21A13 TYR 176 HD2 -0.71 -0.06 -0.25 -0.04 7.15 6.10 2d21A13 TYR 176 HE2 -0.18 -0.03 -0.11 -0.04 6.85 6.50 2d21A13 ASP 177 H 0.16 0.39 0.00 -0.55 8.40 8.40 2d21A13 ASP 177 HA 0.16 0.16 0.85 -0.75 4.63 5.05 2d21A13 ASP 177 HB2 0.10 -0.04 0.15 -0.04 2.71 2.89 2d21A13 ASP 177 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 2d21A13 ILE 178 H 0.18 0.24 0.01 -0.55 8.25 8.14 2d21A13 ILE 178 HA 0.45 0.10 0.27 -0.75 4.18 4.24 2d21A13 ILE 178 HB 0.10 0.03 0.06 -0.04 1.89 2.05 2d21A13 ILE 178 HG12 0.09 -0.00 -0.18 -0.04 1.49 1.36 2d21A13 ILE 178 HG13 0.04 0.05 -0.07 -0.04 1.21 1.18 2d21A13 ILE 178 HG23 -0.14 0.01 -0.02 -0.04 0.93 0.74 2d21A13 ILE 178 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 2d21A13 LYS 179 H 0.15 0.01 -0.74 -0.55 8.42 7.28 2d21A13 LYS 179 HA 0.11 0.13 0.52 -0.75 4.32 4.33 2d21A13 LYS 179 HB2 0.08 -0.04 0.03 -0.04 1.87 1.90 2d21A13 LYS 179 HB3 0.08 0.02 -0.03 -0.04 1.79 1.81 2d21A13 LYS 179 HG2 0.06 0.04 0.07 -0.04 1.46 1.58 2d21A13 LYS 179 HG3 0.05 -0.00 0.01 -0.04 1.46 1.47 2d21A13 LYS 179 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.59 2d21A13 LYS 179 HD3 0.05 -0.01 0.04 -0.04 1.68 1.72 2d21A13 LYS 179 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2d21A13 LYS 179 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2d21A13 ASP 180 H 0.16 0.47 -0.11 -0.55 8.40 8.38 2d21A13 ASP 180 HA 0.12 0.07 0.46 -0.75 4.63 4.53 2d21A13 ASP 180 HB2 0.10 0.01 0.15 -0.04 2.71 2.93 2d21A13 ASP 180 HB3 0.16 -0.02 0.25 -0.04 2.70 3.04 2d21A13 VAL 181 H 0.03 0.52 0.23 -0.55 8.24 8.48 2d21A13 VAL 181 HA -0.34 0.02 0.70 -0.75 4.13 3.77 2d21A13 VAL 181 HB -0.09 0.05 0.17 -0.04 2.12 2.21 2d21A13 VAL 181 HG13 -0.28 -0.04 -0.15 -0.04 0.97 0.46 2d21A13 VAL 181 HG23 -0.15 0.03 -0.15 -0.04 0.95 0.64 2d21A13 GLY 182 H -0.52 0.31 0.17 -0.55 8.43 7.84 2d21A13 GLY 182 HA2 -0.38 0.08 0.73 -0.51 4.01 3.93 2d21A13 GLY 182 HA3 -1.54 0.08 0.38 -0.51 4.01 2.42 2d21A13 VAL 183 H -0.19 0.09 -0.02 -0.55 8.24 7.57 2d21A13 VAL 183 HA -0.06 0.14 0.58 -0.75 4.13 4.04 2d21A13 VAL 183 HB -0.21 -0.00 -0.05 -0.04 2.12 1.81 2d21A13 VAL 183 HG13 -0.31 0.00 -0.09 -0.04 0.97 0.53 2d21A13 VAL 183 HG23 -0.36 0.01 -0.27 -0.04 0.95 0.29 2d21A13 ASP 184 H -0.11 0.15 0.00 -0.55 8.40 7.90 2d21A13 ASP 184 HA -0.05 0.14 0.84 -0.75 4.63 4.81 2d21A13 ASP 184 HB2 -0.06 -0.06 -0.43 -0.04 2.71 2.12 2d21A13 ASP 184 HB3 -0.06 0.05 0.07 -0.04 2.70 2.71 2d21A13 ASN 185 H -0.04 0.29 -0.18 -0.55 8.53 8.05 2d21A13 ASN 185 HA -0.02 0.25 0.68 -0.75 4.76 4.92 2d21A13 ASN 185 HB2 0.00 0.02 0.10 -0.04 2.88 2.96 2d21A13 ASN 185 HB3 -0.02 0.12 -0.02 -0.04 2.79 2.83 2d21A13 ASN 185 HD21 -0.15 0.06 -0.03 -0.04 7.03 6.88 2d21A13 ASN 185 HD22 -0.17 -0.00 -0.13 -0.04 7.74 7.39 2d21A13 ALA 186 H -0.01 0.26 0.10 -0.55 8.40 8.20 2d21A13 ALA 186 HA -0.02 0.05 0.33 -0.75 4.34 3.94 2d21A13 ALA 186 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 2d21A13 GLY 187 H -0.04 0.15 -0.30 -0.55 8.43 7.69 2d21A13 GLY 187 HA2 -0.11 0.12 0.30 -0.51 4.01 3.80 2d21A13 GLY 187 HA3 -0.10 0.06 0.06 -0.51 4.01 3.53 2d21A13 ALA 188 H -0.05 0.08 -0.34 -0.55 8.40 7.55 2d21A13 ALA 188 HA -0.06 0.12 0.32 -0.75 4.34 3.96 2d21A13 ALA 188 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2d21A13 LYS 189 H -0.02 0.50 -0.09 -0.55 8.42 8.26 2d21A13 LYS 189 HA 0.00 0.01 0.38 -0.75 4.32 3.95 2d21A13 LYS 189 HB2 0.00 -0.06 0.00 -0.04 1.87 1.77 2d21A13 LYS 189 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 2d21A13 LYS 189 HG2 -0.02 0.12 0.07 -0.04 1.46 1.59 2d21A13 LYS 189 HG3 -0.00 0.08 -0.01 -0.04 1.46 1.48 2d21A13 LYS 189 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 2d21A13 LYS 189 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2d21A13 LYS 189 HE2 -0.02 -0.02 -0.15 -0.04 2.99 2.76 2d21A13 LYS 189 HE3 -0.02 -0.12 -0.70 -0.04 2.99 2.12 2d21A13 ALA 190 H -0.01 0.50 -0.30 -0.55 8.40 8.05 2d21A13 ALA 190 HA 0.07 -0.00 0.33 -0.75 4.34 3.99 2d21A13 ALA 190 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2d21A13 GLY 191 H 0.02 0.46 -0.18 -0.55 8.43 8.17 2d21A13 GLY 191 HA2 0.06 0.05 0.54 -0.51 4.01 4.15 2d21A13 GLY 191 HA3 -0.05 0.05 0.33 -0.51 4.01 3.84 2d21A13 LEU 192 H 0.02 0.50 -0.07 -0.55 8.37 8.28 2d21A13 LEU 192 HA 0.03 0.08 0.64 -0.75 4.35 4.35 2d21A13 LEU 192 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 2d21A13 LEU 192 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 2d21A13 LEU 192 HG 0.02 -0.04 -0.10 -0.04 1.64 1.49 2d21A13 LEU 192 HD13 0.03 0.01 0.07 -0.04 0.93 0.99 2d21A13 LEU 192 HD23 0.00 0.02 -0.05 -0.04 0.89 0.83 2d21A13 THR 193 H 0.06 0.72 0.02 -0.55 8.28 8.52 2d21A13 THR 193 HA 0.04 0.03 0.41 -0.75 4.39 4.12 2d21A13 THR 193 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 2d21A13 THR 193 HG23 0.07 0.04 -0.00 -0.04 1.22 1.28 2d21A13 PHE 194 H 0.20 0.23 -0.57 -0.55 8.34 7.65 2d21A13 PHE 194 HA 0.01 0.03 0.37 -0.75 4.62 4.27 2d21A13 PHE 194 HB2 0.00 0.18 0.19 -0.04 3.15 3.48 2d21A13 PHE 194 HB3 -0.06 0.18 0.15 -0.04 3.06 3.28 2d21A13 PHE 194 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.05 2d21A13 PHE 194 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.25 2d21A13 PHE 194 HZ 0.11 0.08 -0.41 -0.04 7.32 7.06 2d21A13 LEU 195 H 0.19 0.38 -0.17 -0.55 8.37 8.22 2d21A13 LEU 195 HA 0.21 -0.01 0.39 -0.75 4.35 4.18 2d21A13 LEU 195 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 2d21A13 LEU 195 HB3 0.08 0.17 0.21 -0.04 1.64 2.05 2d21A13 LEU 195 HG 0.09 -0.05 -0.03 -0.04 1.64 1.60 2d21A13 LEU 195 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 2d21A13 LEU 195 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 2d21A13 VAL 196 H 0.06 0.42 -0.21 -0.55 8.24 7.97 2d21A13 VAL 196 HA 0.01 0.09 0.41 -0.75 4.13 3.89 2d21A13 VAL 196 HB 0.03 0.01 0.17 -0.04 2.12 2.28 2d21A13 VAL 196 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.88 2d21A13 VAL 196 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 2d21A13 ASP 197 H 0.00 0.61 -0.20 -0.55 8.40 8.27 2d21A13 ASP 197 HA -0.03 0.01 0.35 -0.75 4.63 4.21 2d21A13 ASP 197 HB2 -0.07 0.12 0.17 -0.04 2.71 2.89 2d21A13 ASP 197 HB3 -0.14 0.05 0.16 -0.04 2.70 2.74 2d21A13 LEU 198 H -0.06 0.43 -0.07 -0.55 8.37 8.12 2d21A13 LEU 198 HA -0.34 0.04 0.39 -0.75 4.35 3.69 2d21A13 LEU 198 HB2 -0.12 0.09 0.06 -0.04 1.64 1.64 2d21A13 LEU 198 HB3 -0.59 -0.06 0.04 -0.04 1.64 0.99 2d21A13 LEU 198 HG 0.00 0.29 0.14 -0.04 1.64 2.03 2d21A13 LEU 198 HD13 0.28 -0.02 -0.02 -0.04 0.93 1.13 2d21A13 LEU 198 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 2d21A13 ILE 199 H -0.07 0.41 -0.21 -0.55 8.25 7.83 2d21A13 ILE 199 HA -0.08 0.03 0.54 -0.75 4.18 3.92 2d21A13 ILE 199 HB -0.02 0.16 0.21 -0.04 1.89 2.20 2d21A13 ILE 199 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.40 2d21A13 ILE 199 HG13 -0.02 0.02 0.07 -0.04 1.21 1.23 2d21A13 ILE 199 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 2d21A13 ILE 199 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2d21A13 LYS 200 H -0.04 0.41 -0.22 -0.55 8.42 8.02 2d21A13 LYS 200 HA -0.01 0.05 0.47 -0.75 4.32 4.08 2d21A13 LYS 200 HB2 -0.02 0.10 0.21 -0.04 1.87 2.12 2d21A13 LYS 200 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.80 2d21A13 LYS 200 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 2d21A13 LYS 200 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 2d21A13 LYS 200 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 2d21A13 LYS 200 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2d21A13 LYS 200 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2d21A13 LYS 200 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 2d21A13 ASN 201 H -0.03 0.45 -0.08 -0.55 8.53 8.31 2d21A13 ASN 201 HA 0.04 0.06 0.48 -0.75 4.76 4.58 2d21A13 ASN 201 HB2 0.15 0.04 0.10 -0.04 2.88 3.13 2d21A13 ASN 201 HB3 0.21 -0.02 0.12 -0.04 2.79 3.06 2d21A13 ASN 201 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 2d21A13 ASN 201 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.67 2d21A13 LYS 202 H -0.03 0.24 -0.93 -0.55 8.42 7.15 2d21A13 LYS 202 HA -0.02 0.12 0.36 -0.75 4.32 4.03 2d21A13 LYS 202 HB2 0.02 0.11 -0.12 -0.04 1.87 1.84 2d21A13 LYS 202 HB3 0.01 -0.10 0.17 -0.04 1.79 1.83 2d21A13 LYS 202 HG2 -0.00 0.25 -0.08 -0.04 1.46 1.59 2d21A13 LYS 202 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.29 2d21A13 LYS 202 HD2 0.00 -0.10 0.05 -0.04 1.69 1.60 2d21A13 LYS 202 HD3 -0.00 -0.06 0.12 -0.04 1.68 1.69 2d21A13 LYS 202 HE2 -0.01 0.28 0.11 -0.04 2.99 3.33 2d21A13 LYS 202 HE3 -0.00 -0.06 0.06 -0.04 2.99 2.94 2d21A13 HIS 203 H 0.02 0.19 -0.67 -0.55 8.41 7.40 2d21A13 HIS 203 HA 0.01 0.14 0.53 -0.75 4.63 4.56 2d21A13 HIS 203 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 2d21A13 HIS 203 HB3 0.01 0.11 -0.03 -0.04 3.20 3.25 2d21A13 HIS 203 HD2 0.04 -0.05 -0.27 -0.04 6.97 6.63 2d21A13 HIS 203 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2d21A13 MET 204 H -0.14 0.24 -0.25 -0.55 8.47 7.77 2d21A13 MET 204 HA 0.05 0.11 0.75 -0.75 4.52 4.69 2d21A13 MET 204 HB2 -0.33 -0.02 -0.17 -0.04 2.15 1.59 2d21A13 MET 204 HB3 -0.14 0.00 -0.24 -0.04 2.03 1.62 2d21A13 MET 204 HG2 0.10 0.03 -0.04 -0.04 2.63 2.68 2d21A13 MET 204 HG3 0.08 -0.02 -0.09 -0.04 2.56 2.49 2d21A13 MET 204 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 2d21A13 ASN 205 H 0.03 0.20 0.08 -0.55 8.53 8.29 2d21A13 ASN 205 HA -0.00 0.14 0.44 -0.75 4.76 4.59 2d21A13 ASN 205 HB2 0.01 0.02 0.21 -0.04 2.88 3.08 2d21A13 ASN 205 HB3 -0.00 -0.12 0.12 -0.04 2.79 2.75 2d21A13 ASN 205 HD21 0.01 -0.08 0.00 -0.04 7.03 6.91 2d21A13 ASN 205 HD22 0.01 0.07 0.00 -0.04 7.74 7.79 2d21A13 ALA 206 H -0.02 0.47 0.31 -0.55 8.40 8.61 2d21A13 ALA 206 HA -0.04 0.04 0.26 -0.75 4.34 3.84 2d21A13 ALA 206 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2d21A13 ASP 207 H -0.02 0.02 -0.58 -0.55 8.40 7.27 2d21A13 ASP 207 HA -0.03 0.17 0.62 -0.75 4.63 4.63 2d21A13 ASP 207 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 2d21A13 ASP 207 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2d21A13 THR 208 H -0.05 0.44 -0.13 -0.55 8.28 7.98 2d21A13 THR 208 HA -0.03 -0.06 0.36 -0.75 4.39 3.91 2d21A13 THR 208 HB -0.15 0.11 0.14 -0.04 4.32 4.38 2d21A13 THR 208 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.97 2d21A13 ASP 209 H -0.01 0.04 0.24 -0.55 8.40 8.12 2d21A13 ASP 209 HA -0.02 0.04 0.83 -0.75 4.63 4.73 2d21A13 ASP 209 HB2 0.03 -0.02 0.22 -0.04 2.71 2.90 2d21A13 ASP 209 HB3 0.00 0.27 0.02 -0.04 2.70 2.96 2d21A13 TYR 210 H 0.15 0.22 0.18 -0.55 8.29 8.29 2d21A13 TYR 210 HA 0.01 0.10 0.43 -0.75 4.56 4.34 2d21A13 TYR 210 HB2 0.04 0.02 0.17 -0.04 3.06 3.24 2d21A13 TYR 210 HB3 0.03 0.03 0.14 -0.04 2.98 3.14 2d21A13 TYR 210 HD2 0.07 -0.01 0.07 -0.04 7.15 7.24 2d21A13 TYR 210 HE2 0.17 0.04 -0.01 -0.04 6.85 7.01 2d21A13 SER 211 H 0.04 0.07 -0.15 -0.55 8.46 7.88 2d21A13 SER 211 HA -0.14 0.13 0.40 -0.75 4.49 4.12 2d21A13 SER 211 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.00 2d21A13 SER 211 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93 2d21A13 ILE 212 H 0.01 -0.00 -0.14 -0.55 8.25 7.57 2d21A13 ILE 212 HA 0.01 0.11 0.37 -0.75 4.18 3.91 2d21A13 ILE 212 HB 0.00 -0.19 0.17 -0.04 1.89 1.82 2d21A13 ILE 212 HG12 0.00 0.10 0.01 -0.04 1.49 1.56 2d21A13 ILE 212 HG13 -0.00 -0.11 0.07 -0.04 1.21 1.12 2d21A13 ILE 212 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 2d21A13 ILE 212 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2d21A13 ALA 213 H 0.04 0.47 -0.25 -0.55 8.40 8.12 2d21A13 ALA 213 HA 0.05 0.07 0.30 -0.75 4.34 4.02 2d21A13 ALA 213 HB3 0.07 0.04 -0.16 -0.04 1.41 1.32 2d21A13 GLU 214 H 0.05 0.52 -0.09 -0.55 8.60 8.53 2d21A13 GLU 214 HA 0.23 0.04 0.47 -0.75 4.29 4.27 2d21A13 GLU 214 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2d21A13 GLU 214 HB3 -0.15 0.08 0.17 -0.04 1.99 2.05 2d21A13 GLU 214 HG2 -0.09 -0.04 -0.04 -0.04 2.34 2.13 2d21A13 GLU 214 HG3 -0.03 0.03 -0.22 -0.04 2.34 2.08 2d21A13 ALA 215 H 0.01 0.62 -0.11 -0.55 8.40 8.37 2d21A13 ALA 215 HA 0.00 0.03 0.35 -0.75 4.34 3.96 2d21A13 ALA 215 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2d21A13 ALA 216 H 0.05 0.60 -0.08 -0.55 8.40 8.42 2d21A13 ALA 216 HA 0.04 0.02 0.34 -0.75 4.34 3.99 2d21A13 ALA 216 HB3 0.06 0.02 0.03 -0.04 1.41 1.49 2d21A13 PHE 217 H 0.21 0.55 -0.26 -0.55 8.34 8.28 2d21A13 PHE 217 HA 0.01 -0.02 0.39 -0.75 4.62 4.25 2d21A13 PHE 217 HB2 0.03 0.03 0.09 -0.04 3.15 3.26 2d21A13 PHE 217 HB3 0.03 0.10 0.18 -0.04 3.06 3.33 2d21A13 PHE 217 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.23 2d21A13 PHE 217 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 2d21A13 PHE 217 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 2d21A13 ASN 218 H 0.04 0.60 -0.15 -0.55 8.53 8.48 2d21A13 ASN 218 HA -0.27 0.01 0.36 -0.75 4.76 4.09 2d21A13 ASN 218 HB2 -0.05 0.03 0.12 -0.04 2.88 2.94 2d21A13 ASN 218 HB3 -0.04 0.08 0.07 -0.04 2.79 2.86 2d21A13 ASN 218 HD21 -0.16 -0.01 0.02 -0.04 7.03 6.84 2d21A13 ASN 218 HD22 -0.09 -0.04 0.03 -0.04 7.74 7.60 2d21A13 LYS 219 H -0.00 0.30 -0.50 -0.55 8.42 7.67 2d21A13 LYS 219 HA -0.02 0.08 0.71 -0.75 4.32 4.34 2d21A13 LYS 219 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 2d21A13 LYS 219 HB3 0.00 -0.04 0.11 -0.04 1.79 1.83 2d21A13 LYS 219 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 2d21A13 LYS 219 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 2d21A13 LYS 219 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2d21A13 LYS 219 HD3 -0.01 0.03 -0.18 -0.04 1.68 1.48 2d21A13 LYS 219 HE2 0.00 -0.06 -0.19 -0.04 2.99 2.70 2d21A13 LYS 219 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2d21A13 GLY 220 H -0.00 0.37 -0.19 -0.55 8.43 8.06 2d21A13 GLY 220 HA2 0.05 0.08 0.38 -0.51 4.01 4.00 2d21A13 GLY 220 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 2d21A13 GLU 221 H 0.06 0.41 -0.06 -0.55 8.60 8.46 2d21A13 GLU 221 HA 0.04 0.14 0.47 -0.75 4.29 4.18 2d21A13 GLU 221 HB2 0.05 -0.01 0.05 -0.04 2.09 2.13 2d21A13 GLU 221 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2d21A13 GLU 221 HG2 0.02 0.08 -0.19 -0.04 2.34 2.22 2d21A13 GLU 221 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.24 2d21A13 THR 222 H 0.12 0.13 -0.45 -0.55 8.28 7.53 2d21A13 THR 222 HA 0.06 0.24 0.74 -0.75 4.39 4.67 2d21A13 THR 222 HB 0.04 0.09 0.10 -0.04 4.32 4.50 2d21A13 THR 222 HG23 0.08 -0.01 -0.33 -0.04 1.22 0.92 2d21A13 ALA 223 H 0.03 0.62 0.30 -0.55 8.40 8.80 2d21A13 ALA 223 HA 0.05 0.17 0.72 -0.75 4.34 4.54 2d21A13 ALA 223 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 2d21A13 MET 224 H -0.02 0.38 0.14 -0.55 8.47 8.42 2d21A13 MET 224 HA -0.07 0.06 0.47 -0.75 4.52 4.22 2d21A13 MET 224 HB2 -0.04 0.12 0.22 -0.04 2.15 2.41 2d21A13 MET 224 HB3 0.01 0.06 0.00 -0.04 2.03 2.06 2d21A13 MET 224 HG2 -0.06 -0.05 -0.36 -0.04 2.63 2.13 2d21A13 MET 224 HG3 -0.12 -0.07 -0.21 -0.04 2.56 2.12 2d21A13 MET 224 HE3 -0.12 -0.03 -0.04 -0.04 2.10 1.87 2d21A13 THR 225 H -0.20 0.80 0.37 -0.55 8.28 8.70 2d21A13 THR 225 HA -0.15 0.08 0.65 -0.75 4.39 4.22 2d21A13 THR 225 HB -0.48 0.10 -0.17 -0.04 4.32 3.72 2d21A13 THR 225 HG23 -1.15 -0.01 -0.18 -0.04 1.22 -0.16 2d21A13 ILE 226 H -0.09 0.31 0.21 -0.55 8.25 8.13 2d21A13 ILE 226 HA -0.00 0.12 0.74 -0.75 4.18 4.28 2d21A13 ILE 226 HB 0.18 -0.06 0.02 -0.04 1.89 1.98 2d21A13 ILE 226 HG12 -0.08 0.15 -0.19 -0.04 1.49 1.33 2d21A13 ILE 226 HG13 -0.11 -0.13 -0.43 -0.04 1.21 0.50 2d21A13 ILE 226 HG23 0.18 0.02 0.07 -0.04 0.93 1.17 2d21A13 ILE 226 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 2d21A13 ASN 227 H 0.06 0.45 0.09 -0.55 8.53 8.59 2d21A13 ASN 227 HA 0.01 0.02 0.51 -0.75 4.76 4.55 2d21A13 ASN 227 HB2 0.25 -0.00 -0.12 -0.04 2.88 2.97 2d21A13 ASN 227 HB3 0.57 0.01 -0.09 -0.04 2.79 3.23 2d21A13 ASN 227 HD21 0.27 -0.00 -0.16 -0.04 7.03 7.10 2d21A13 ASN 227 HD22 0.37 -0.00 -0.09 -0.04 7.74 7.98 2d21A13 GLY 228 H -0.78 0.11 -0.03 -0.55 8.43 7.18 2d21A13 GLY 228 HA2 -1.89 0.11 0.46 -0.51 4.01 2.18 2d21A13 GLY 228 HA3 -0.57 0.05 0.42 -0.51 4.01 3.40 2d21A13 PRO 229 HA -0.18 0.20 0.54 -0.51 4.44 4.49 2d21A13 PRO 229 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 2d21A13 PRO 229 HB3 -0.05 0.09 0.04 -0.04 2.02 2.06 2d21A13 PRO 229 HG2 0.10 -0.06 0.04 -0.04 2.03 2.07 2d21A13 PRO 229 HG3 -0.12 0.09 0.01 -0.04 2.03 1.97 2d21A13 PRO 229 HD2 -0.15 -0.09 0.05 -0.04 3.68 3.45 2d21A13 PRO 229 HD3 -0.23 0.19 0.05 -0.04 3.65 3.61 2d21A13 TRP 230 H -0.17 0.51 0.03 -0.55 7.97 7.80 2d21A13 TRP 230 HA -0.11 -0.07 0.59 -0.75 4.62 4.28 2d21A13 TRP 230 HB2 -0.01 0.04 0.15 -0.04 3.23 3.37 2d21A13 TRP 230 HB3 0.01 0.04 0.08 -0.04 3.23 3.31 2d21A13 TRP 230 HD1 -0.03 -0.06 -0.06 -0.04 7.22 7.03 2d21A13 TRP 230 HE1 0.11 -0.05 -0.12 -0.04 10.20 10.10 2d21A13 TRP 230 HE3 -0.01 -0.03 0.07 -0.04 7.59 7.58 2d21A13 TRP 230 HZ2 0.07 -0.07 -0.13 -0.04 7.44 7.26 2d21A13 TRP 230 HZ3 0.01 0.01 0.04 -0.04 7.13 7.15 2d21A13 TRP 230 HH2 0.04 0.08 0.04 -0.04 7.19 7.31 2d21A13 ALA 231 H 0.08 0.02 0.15 -0.55 8.40 8.11 2d21A13 ALA 231 HA -0.07 0.08 0.38 -0.75 4.34 3.99 2d21A13 ALA 231 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.36 2d21A13 TRP 232 H -0.09 0.28 0.16 -0.55 7.97 7.77 2d21A13 TRP 232 HA 0.10 0.08 0.56 -0.75 4.62 4.59 2d21A13 TRP 232 HB2 0.12 -0.08 0.03 -0.04 3.23 3.26 2d21A13 TRP 232 HB3 0.05 0.11 -0.20 -0.04 3.23 3.15 2d21A13 TRP 232 HD1 -0.10 -0.03 -0.00 -0.04 7.22 7.04 2d21A13 TRP 232 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.15 2d21A13 TRP 232 HE3 0.09 -0.06 -0.15 -0.04 7.59 7.43 2d21A13 TRP 232 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2d21A13 TRP 232 HZ3 0.03 -0.00 -0.07 -0.04 7.13 7.04 2d21A13 TRP 232 HH2 0.03 0.02 -0.04 -0.04 7.19 7.16 2d21A13 SER 233 H 0.22 0.11 0.07 -0.55 8.46 8.32 2d21A13 SER 233 HA 0.02 -0.02 0.41 -0.75 4.49 4.14 2d21A13 SER 233 HB2 -0.92 -0.00 -0.18 -0.04 3.95 2.81 2d21A13 SER 233 HB3 -0.59 0.09 0.10 -0.04 3.93 3.48 2d21A13 ASN 234 H -0.04 0.12 0.11 -0.55 8.53 8.18 2d21A13 ASN 234 HA -0.03 0.01 0.31 -0.75 4.76 4.29 2d21A13 ASN 234 HB2 -0.10 0.17 0.09 -0.04 2.88 2.99 2d21A13 ASN 234 HB3 -0.05 -0.02 0.17 -0.04 2.79 2.85 2d21A13 ASN 234 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.97 2d21A13 ASN 234 HD22 -0.08 0.03 -0.02 -0.04 7.74 7.62 2d21A13 ILE 235 H 0.03 0.16 -0.57 -0.55 8.25 7.32 2d21A13 ILE 235 HA 0.05 0.06 0.35 -0.75 4.18 3.89 2d21A13 ILE 235 HB 0.04 0.14 -0.18 -0.04 1.89 1.86 2d21A13 ILE 235 HG12 0.15 0.15 0.01 -0.04 1.49 1.75 2d21A13 ILE 235 HG13 0.09 -0.04 0.11 -0.04 1.21 1.33 2d21A13 ILE 235 HG23 0.05 0.06 -0.40 -0.04 0.93 0.60 2d21A13 ILE 235 HD13 0.24 -0.02 -0.01 -0.04 0.88 1.06 2d21A13 ASP 236 H 0.09 0.14 0.09 -0.55 8.40 8.17 2d21A13 ASP 236 HA 0.20 0.08 0.60 -0.75 4.63 4.76 2d21A13 ASP 236 HB2 0.09 0.06 0.08 -0.04 2.71 2.91 2d21A13 ASP 236 HB3 0.06 0.00 0.05 -0.04 2.70 2.77 2d21A13 THR 237 H 0.18 0.10 0.05 -0.55 8.28 8.06 2d21A13 THR 237 HA -0.02 0.27 0.65 -0.75 4.39 4.53 2d21A13 THR 237 HB -0.93 -0.07 0.19 -0.04 4.32 3.47 2d21A13 THR 237 HG23 -0.41 0.02 0.09 -0.04 1.22 0.89 2d21A13 SER 238 H -0.10 0.33 -0.46 -0.55 8.46 7.69 2d21A13 SER 238 HA -0.26 0.01 0.57 -0.75 4.49 4.06 2d21A13 SER 238 HB2 -0.13 0.07 0.05 -0.04 3.95 3.91 2d21A13 SER 238 HB3 -0.08 -0.06 0.03 -0.04 3.93 3.78 2d21A13 LYS 239 H -0.34 0.23 0.16 -0.55 8.42 7.91 2d21A13 LYS 239 HA -1.20 -0.01 0.29 -0.75 4.32 2.64 2d21A13 LYS 239 HB2 -1.07 0.01 0.14 -0.04 1.87 0.92 2d21A13 LYS 239 HB3 -2.54 0.11 0.13 -0.04 1.79 -0.55 2d21A13 LYS 239 HG2 -0.51 -0.17 -0.21 -0.04 1.46 0.53 2d21A13 LYS 239 HG3 -0.33 0.23 -0.08 -0.04 1.46 1.24 2d21A13 LYS 239 HD2 -0.21 -0.01 -0.03 -0.04 1.69 1.40 2d21A13 LYS 239 HD3 -0.23 0.04 -0.01 -0.04 1.68 1.44 2d21A13 LYS 239 HE2 -0.74 0.02 -0.06 -0.04 2.99 2.17 2d21A13 LYS 239 HE3 -0.40 0.02 -0.13 -0.04 2.99 2.43 2d21A13 VAL 240 H 0.09 0.10 0.08 -0.55 8.24 7.96 2d21A13 VAL 240 HA 0.09 0.15 0.66 -0.75 4.13 4.28 2d21A13 VAL 240 HB 0.27 0.04 -0.09 -0.04 2.12 2.31 2d21A13 VAL 240 HG13 0.26 0.00 -0.09 -0.04 0.97 1.11 2d21A13 VAL 240 HG23 0.38 -0.01 -0.13 -0.04 0.95 1.15 2d21A13 ASN 241 H 0.15 0.16 -0.02 -0.55 8.53 8.27 2d21A13 ASN 241 HA 0.10 0.16 0.69 -0.75 4.76 4.95 2d21A13 ASN 241 HB2 0.04 0.01 0.09 -0.04 2.88 2.97 2d21A13 ASN 241 HB3 0.03 0.13 -0.02 -0.04 2.79 2.88 2d21A13 ASN 241 HD21 0.02 0.06 -0.21 -0.04 7.03 6.87 2d21A13 ASN 241 HD22 0.03 -0.06 0.03 -0.04 7.74 7.70 2d21A13 TYR 242 H 0.19 0.29 0.08 -0.55 8.29 8.30 2d21A13 TYR 242 HA 0.03 0.15 0.66 -0.75 4.56 4.65 2d21A13 TYR 242 HB2 0.10 -0.05 -0.18 -0.04 3.06 2.88 2d21A13 TYR 242 HB3 0.06 0.05 -0.08 -0.04 2.98 2.97 2d21A13 TYR 242 HD2 0.02 0.18 0.04 -0.04 7.15 7.35 2d21A13 TYR 242 HE2 -0.05 0.05 0.03 -0.04 6.85 6.84 2d21A13 GLY 243 H -0.66 0.11 0.14 -0.55 8.43 7.48 2d21A13 GLY 243 HA2 -0.05 0.01 0.49 -0.51 4.01 3.96 2d21A13 GLY 243 HA3 -0.15 0.05 0.35 -0.51 4.01 3.76 2d21A13 VAL 244 H 0.02 0.05 0.22 -0.55 8.24 7.98 2d21A13 VAL 244 HA 0.07 0.06 0.46 -0.75 4.13 3.97 2d21A13 VAL 244 HB 0.04 0.07 0.08 -0.04 2.12 2.26 2d21A13 VAL 244 HG13 0.05 0.00 0.06 -0.04 0.97 1.04 2d21A13 VAL 244 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.88 2d21A13 THR 245 H 0.05 0.18 0.24 -0.55 8.28 8.19 2d21A13 THR 245 HA 0.03 0.11 0.61 -0.75 4.39 4.38 2d21A13 THR 245 HB -0.05 0.14 -0.22 -0.04 4.32 4.14 2d21A13 THR 245 HG23 0.02 0.03 -0.15 -0.04 1.22 1.07 2d21A13 VAL 246 H 0.11 0.15 0.13 -0.55 8.24 8.08 2d21A13 VAL 246 HA 0.03 0.10 0.79 -0.75 4.13 4.30 2d21A13 VAL 246 HB 0.03 -0.06 0.03 -0.04 2.12 2.08 2d21A13 VAL 246 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 2d21A13 VAL 246 HG23 0.01 0.06 -0.00 -0.04 0.95 0.97 2d21A13 LEU 247 H 0.01 0.11 0.08 -0.55 8.37 8.03 2d21A13 LEU 247 HA -0.02 0.10 0.51 -0.75 4.35 4.18 2d21A13 LEU 247 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.47 2d21A13 LEU 247 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.54 2d21A13 LEU 247 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 2d21A13 LEU 247 HD13 -0.00 0.02 -0.40 -0.04 0.93 0.50 2d21A13 LEU 247 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2d21A13 PRO 248 HA -0.08 0.19 -0.00 -0.51 4.44 4.04 2d21A13 PRO 248 HB2 -0.17 -0.10 -0.18 -0.04 2.28 1.80 2d21A13 PRO 248 HB3 -0.24 -0.03 -0.21 -0.04 2.02 1.50 2d21A13 PRO 248 HG2 -0.37 -0.08 0.05 -0.04 2.03 1.59 2d21A13 PRO 248 HG3 -0.59 0.05 -0.04 -0.04 2.03 1.41 2d21A13 PRO 248 HD2 -0.11 0.10 0.06 -0.04 3.68 3.69 2d21A13 PRO 248 HD3 -0.19 0.18 0.08 -0.04 3.65 3.68 2d21A13 THR 249 H 0.10 0.01 0.03 -0.55 8.28 7.86 2d21A13 THR 249 HA 0.19 0.00 0.24 -0.75 4.39 4.07 2d21A13 THR 249 HB 0.03 0.05 -0.29 -0.04 4.32 4.07 2d21A13 THR 249 HG23 0.04 0.10 0.08 -0.04 1.22 1.39 2d21A13 PHE 250 H 0.15 0.50 0.22 -0.55 8.34 8.66 2d21A13 PHE 250 HA 0.03 -0.08 0.92 -0.75 4.62 4.74 2d21A13 PHE 250 HB2 -0.10 -0.03 0.08 -0.04 3.15 3.06 2d21A13 PHE 250 HB3 -0.06 0.17 0.06 -0.04 3.06 3.20 2d21A13 PHE 250 HD2 -0.09 0.11 -0.03 -0.04 7.28 7.22 2d21A13 PHE 250 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.29 2d21A13 PHE 250 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.33 2d21A13 LYS 251 H 0.18 0.02 0.08 -0.55 8.42 8.14 2d21A13 LYS 251 HA 0.09 0.12 0.42 -0.75 4.32 4.20 2d21A13 LYS 251 HB2 0.08 0.05 0.02 -0.04 1.87 1.98 2d21A13 LYS 251 HB3 0.07 0.04 0.05 -0.04 1.79 1.90 2d21A13 LYS 251 HG2 0.08 0.02 0.02 -0.04 1.46 1.54 2d21A13 LYS 251 HG3 0.13 -0.12 0.12 -0.04 1.46 1.56 2d21A13 LYS 251 HD2 0.37 -0.03 0.06 -0.04 1.69 2.05 2d21A13 LYS 251 HD3 0.14 0.06 -0.05 -0.04 1.68 1.79 2d21A13 LYS 251 HE2 0.15 0.02 -0.01 -0.04 2.99 3.11 2d21A13 LYS 251 HE3 0.10 0.03 -0.01 -0.04 2.99 3.06 2d21A13 GLY 252 H 0.05 0.16 0.17 -0.55 8.43 8.26 2d21A13 GLY 252 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2d21A13 GLY 252 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 2d21A13 GLN 253 H 0.07 0.43 -0.71 -0.55 8.47 7.71 2d21A13 GLN 253 HA -0.07 0.22 0.86 -0.75 4.36 4.62 2d21A13 GLN 253 HB2 -0.18 -0.12 -0.42 -0.04 2.15 1.39 2d21A13 GLN 253 HB3 -0.18 0.17 0.03 -0.04 2.02 2.00 2d21A13 GLN 253 HG2 -0.14 -0.01 -0.30 -0.04 2.40 1.91 2d21A13 GLN 253 HG3 -0.87 -0.15 -0.11 -0.04 2.39 1.22 2d21A13 GLN 253 HE21 -0.11 0.27 -0.37 -0.04 6.97 6.71 2d21A13 GLN 253 HE22 -0.11 -0.08 -0.09 -0.04 7.69 7.37 2d21A13 PRO 254 HA -0.01 -0.06 0.60 -0.51 4.44 4.46 2d21A13 PRO 254 HB2 -0.05 0.14 0.02 -0.04 2.28 2.36 2d21A13 PRO 254 HB3 -0.03 -0.04 0.08 -0.04 2.02 2.00 2d21A13 PRO 254 HG2 -0.06 0.08 0.09 -0.04 2.03 2.09 2d21A13 PRO 254 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.99 2d21A13 PRO 254 HD2 -0.06 0.17 0.23 -0.04 3.68 3.98 2d21A13 PRO 254 HD3 -0.04 0.10 0.02 -0.04 3.65 3.69 2d21A13 SER 255 H -0.04 -0.01 0.22 -0.55 8.46 8.08 2d21A13 SER 255 HA -0.17 0.09 0.49 -0.75 4.49 4.15 2d21A13 SER 255 HB2 -0.07 -0.07 0.12 -0.04 3.95 3.89 2d21A13 SER 255 HB3 -0.15 -0.03 0.02 -0.04 3.93 3.73 2d21A13 LYS 256 H -0.27 0.09 0.03 -0.55 8.42 7.72 2d21A13 LYS 256 HA -0.13 0.25 0.84 -0.75 4.32 4.52 2d21A13 LYS 256 HB2 -0.12 0.00 0.10 -0.04 1.87 1.81 2d21A13 LYS 256 HB3 -0.12 0.12 -0.14 -0.04 1.79 1.61 2d21A13 LYS 256 HG2 -0.28 -0.14 -0.00 -0.04 1.46 0.99 2d21A13 LYS 256 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.34 2d21A13 LYS 256 HD2 -0.32 -0.16 -0.27 -0.04 1.69 0.91 2d21A13 LYS 256 HD3 -0.32 -0.00 -0.14 -0.04 1.68 1.18 2d21A13 LYS 256 HE2 -0.12 0.04 -0.14 -0.04 2.99 2.72 2d21A13 LYS 256 HE3 -0.16 0.16 -0.03 -0.04 2.99 2.92 2d21A13 PRO 257 HA -0.04 -0.02 0.49 -0.51 4.44 4.36 2d21A13 PRO 257 HB2 0.01 0.13 0.04 -0.04 2.28 2.41 2d21A13 PRO 257 HB3 -0.07 -0.06 0.10 -0.04 2.02 1.95 2d21A13 PRO 257 HG2 -0.05 0.11 -0.02 -0.04 2.03 2.03 2d21A13 PRO 257 HG3 -0.08 -0.02 -0.01 -0.04 2.03 1.88 2d21A13 PRO 257 HD2 -0.10 0.27 -0.17 -0.04 3.68 3.64 2d21A13 PRO 257 HD3 -0.13 -0.02 -0.10 -0.04 3.65 3.36 2d21A13 PHE 258 H 0.31 -0.01 0.16 -0.55 8.34 8.24 2d21A13 PHE 258 HA 0.09 0.17 0.58 -0.75 4.62 4.71 2d21A13 PHE 258 HB2 0.13 -0.07 0.07 -0.04 3.15 3.24 2d21A13 PHE 258 HB3 0.11 0.04 0.20 -0.04 3.06 3.37 2d21A13 PHE 258 HD2 0.23 0.04 0.07 -0.04 7.28 7.57 2d21A13 PHE 258 HE2 0.27 -0.01 -0.01 -0.04 7.38 7.58 2d21A13 PHE 258 HZ -0.17 -0.04 0.03 -0.04 7.32 7.11 2d21A13 VAL 259 H 0.27 0.29 0.28 -0.55 8.24 8.52 2d21A13 VAL 259 HA 0.09 0.20 0.74 -0.75 4.13 4.40 2d21A13 VAL 259 HB 0.10 -0.07 -0.33 -0.04 2.12 1.78 2d21A13 VAL 259 HG13 0.05 0.01 -0.06 -0.04 0.97 0.94 2d21A13 VAL 259 HG23 0.00 0.04 -0.20 -0.04 0.95 0.75 2d21A13 GLY 260 H 0.09 0.45 0.15 -0.55 8.43 8.58 2d21A13 GLY 260 HA2 0.08 0.02 0.45 -0.51 4.01 4.06 2d21A13 GLY 260 HA3 0.08 0.04 0.30 -0.51 4.01 3.92 2d21A13 VAL 261 H 0.05 0.17 0.21 -0.55 8.24 8.12 2d21A13 VAL 261 HA 0.06 0.00 0.96 -0.75 4.13 4.41 2d21A13 VAL 261 HB 0.03 0.14 0.31 -0.04 2.12 2.57 2d21A13 VAL 261 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 2d21A13 VAL 261 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 2d21A13 LEU 262 H 0.03 0.56 0.37 -0.55 8.37 8.78 2d21A13 LEU 262 HA 0.01 0.08 0.67 -0.75 4.35 4.36 2d21A13 LEU 262 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 2d21A13 LEU 262 HB3 0.05 -0.17 0.17 -0.04 1.64 1.65 2d21A13 LEU 262 HG 0.16 0.05 -0.08 -0.04 1.64 1.74 2d21A13 LEU 262 HD13 0.05 0.00 -0.14 -0.04 0.93 0.80 2d21A13 LEU 262 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 2d21A13 SER 263 H -0.04 0.52 0.30 -0.55 8.46 8.68 2d21A13 SER 263 HA -0.05 0.18 0.82 -0.75 4.49 4.68 2d21A13 SER 263 HB2 -1.07 0.03 -0.08 -0.04 3.95 2.79 2d21A13 SER 263 HB3 -0.45 0.01 -0.11 -0.04 3.93 3.35 2d21A13 ALA 264 H 0.07 0.54 0.28 -0.55 8.40 8.75 2d21A13 ALA 264 HA -0.05 0.28 1.11 -0.75 4.34 4.93 2d21A13 ALA 264 HB3 0.13 -0.00 0.07 -0.04 1.41 1.57 2d21A13 GLY 265 H -0.13 0.70 0.38 -0.55 8.43 8.84 2d21A13 GLY 265 HA2 -0.19 0.19 0.82 -0.51 4.01 4.32 2d21A13 GLY 265 HA3 -0.13 0.04 0.29 -0.51 4.01 3.69 2d21A13 ILE 266 H -0.19 0.30 0.19 -0.55 8.25 7.99 2d21A13 ILE 266 HA -0.20 0.17 1.02 -0.75 4.18 4.42 2d21A13 ILE 266 HB -0.12 0.01 0.07 -0.04 1.89 1.82 2d21A13 ILE 266 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2d21A13 ILE 266 HG13 -0.20 -0.07 -0.24 -0.04 1.21 0.65 2d21A13 ILE 266 HG23 -0.07 0.07 0.05 -0.04 0.93 0.94 2d21A13 ILE 266 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 2d21A13 ASN 267 H -0.16 0.61 0.11 -0.55 8.53 8.55 2d21A13 ASN 267 HA 0.01 0.20 0.59 -0.75 4.76 4.79 2d21A13 ASN 267 HB2 -0.08 -0.07 -0.15 -0.04 2.88 2.54 2d21A13 ASN 267 HB3 -0.08 -0.00 0.23 -0.04 2.79 2.90 2d21A13 ASN 267 HD21 -0.05 0.51 -0.05 -0.04 7.03 7.40 2d21A13 ASN 267 HD22 -0.04 -0.04 -0.19 -0.04 7.74 7.44 2d21A13 ALA 268 H -0.01 0.76 0.22 -0.55 8.40 8.82 2d21A13 ALA 268 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 2d21A13 ALA 268 HB3 -0.04 0.01 -0.25 -0.04 1.41 1.09 2d21A13 ALA 269 H -0.03 0.00 -0.39 -0.55 8.40 7.44 2d21A13 ALA 269 HA -0.04 0.20 0.68 -0.75 4.34 4.43 2d21A13 ALA 269 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 2d21A13 SER 270 H -0.04 0.19 -0.43 -0.55 8.46 7.62 2d21A13 SER 270 HA -0.05 0.15 0.44 -0.75 4.49 4.28 2d21A13 SER 270 HB2 -0.04 -0.08 -0.13 -0.04 3.95 3.66 2d21A13 SER 270 HB3 -0.05 -0.07 -0.01 -0.04 3.93 3.77 2d21A13 PRO 271 HA -0.02 0.16 0.34 -0.51 4.44 4.41 2d21A13 PRO 271 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.18 2d21A13 PRO 271 HB3 -0.02 0.07 -0.04 -0.04 2.02 1.99 2d21A13 PRO 271 HG2 -0.01 -0.12 0.16 -0.04 2.03 2.02 2d21A13 PRO 271 HG3 -0.02 0.27 -0.00 -0.04 2.03 2.23 2d21A13 PRO 271 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 2d21A13 PRO 271 HD3 -0.04 0.27 0.16 -0.04 3.65 4.01 2d21A13 ASN 272 H -0.01 0.19 -0.07 -0.55 8.53 8.09 2d21A13 ASN 272 HA -0.00 0.23 0.85 -0.75 4.76 5.09 2d21A13 ASN 272 HB2 0.02 -0.02 0.18 -0.04 2.88 3.01 2d21A13 ASN 272 HB3 0.02 -0.12 0.08 -0.04 2.79 2.73 2d21A13 ASN 272 HD21 0.01 -0.06 0.01 -0.04 7.03 6.96 2d21A13 ASN 272 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2d21A13 LYS 273 H -0.01 0.36 0.02 -0.55 8.42 8.23 2d21A13 LYS 273 HA -0.02 0.10 0.39 -0.75 4.32 4.04 2d21A13 LYS 273 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 2d21A13 LYS 273 HB3 -0.03 0.17 0.07 -0.04 1.79 1.96 2d21A13 LYS 273 HG2 -0.01 -0.15 0.02 -0.04 1.46 1.28 2d21A13 LYS 273 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.38 2d21A13 LYS 273 HD2 -0.02 0.10 0.04 -0.04 1.69 1.77 2d21A13 LYS 273 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 2d21A13 LYS 273 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 2d21A13 LYS 273 HE3 -0.02 0.13 0.05 -0.04 2.99 3.11 2d21A13 GLU 274 H 0.02 0.11 -0.46 -0.55 8.60 7.71 2d21A13 GLU 274 HA 0.03 0.07 0.45 -0.75 4.29 4.08 2d21A13 GLU 274 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 2d21A13 GLU 274 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 2d21A13 GLU 274 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 2d21A13 GLU 274 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2d21A13 LEU 275 H 0.04 0.39 -0.19 -0.55 8.37 8.06 2d21A13 LEU 275 HA 0.15 0.05 0.31 -0.75 4.35 4.10 2d21A13 LEU 275 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 2d21A13 LEU 275 HB3 0.11 0.01 -0.04 -0.04 1.64 1.68 2d21A13 LEU 275 HG 0.05 -0.05 0.11 -0.04 1.64 1.71 2d21A13 LEU 275 HD13 0.03 -0.00 0.09 -0.04 0.93 1.01 2d21A13 LEU 275 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 2d21A13 ALA 276 H 0.03 0.23 -0.37 -0.55 8.40 7.74 2d21A13 ALA 276 HA 0.08 0.05 0.53 -0.75 4.34 4.25 2d21A13 ALA 276 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2d21A13 LYS 277 H 0.05 0.47 0.01 -0.55 8.42 8.40 2d21A13 LYS 277 HA 0.10 0.03 0.41 -0.75 4.32 4.10 2d21A13 LYS 277 HB2 0.06 -0.04 0.07 -0.04 1.87 1.91 2d21A13 LYS 277 HB3 0.03 0.10 0.11 -0.04 1.79 1.99 2d21A13 LYS 277 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.42 2d21A13 LYS 277 HG3 0.06 0.14 0.15 -0.04 1.46 1.77 2d21A13 LYS 277 HD2 0.07 0.04 -0.52 -0.04 1.69 1.25 2d21A13 LYS 277 HD3 0.06 -0.05 -0.15 -0.04 1.68 1.50 2d21A13 LYS 277 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2d21A13 LYS 277 HE3 0.06 0.00 -0.10 -0.04 2.99 2.91 2d21A13 GLU 278 H 0.10 0.59 -0.25 -0.55 8.60 8.48 2d21A13 GLU 278 HA 0.10 0.02 0.28 -0.75 4.29 3.94 2d21A13 GLU 278 HB2 0.19 0.11 0.09 -0.04 2.09 2.44 2d21A13 GLU 278 HB3 0.23 -0.01 -0.07 -0.04 1.99 2.11 2d21A13 GLU 278 HG2 0.09 0.03 0.01 -0.04 2.34 2.44 2d21A13 GLU 278 HG3 0.12 -0.02 -0.06 -0.04 2.34 2.34 2d21A13 PHE 279 H 0.11 0.51 -0.14 -0.55 8.34 8.27 2d21A13 PHE 279 HA -0.35 0.01 0.33 -0.75 4.62 3.86 2d21A13 PHE 279 HB2 -0.90 0.08 0.10 -0.04 3.15 2.39 2d21A13 PHE 279 HB3 -0.24 0.06 0.17 -0.04 3.06 3.00 2d21A13 PHE 279 HD2 -0.58 0.01 -0.04 -0.04 7.28 6.63 2d21A13 PHE 279 HE2 -0.03 0.05 -0.17 -0.04 7.38 7.20 2d21A13 PHE 279 HZ -0.01 -0.02 -0.21 -0.04 7.32 7.04 2d21A13 LEU 280 H 0.01 0.64 -0.19 -0.55 8.37 8.29 2d21A13 LEU 280 HA -0.33 -0.08 0.44 -0.75 4.35 3.64 2d21A13 LEU 280 HB2 0.16 0.14 0.10 -0.04 1.64 2.01 2d21A13 LEU 280 HB3 0.18 -0.03 -0.06 -0.04 1.64 1.69 2d21A13 LEU 280 HG 0.07 -0.08 -0.00 -0.04 1.64 1.58 2d21A13 LEU 280 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 2d21A13 LEU 280 HD23 0.29 -0.00 -0.07 -0.04 0.89 1.07 2d21A13 GLU 281 H 0.05 0.65 -0.06 -0.55 8.60 8.70 2d21A13 GLU 281 HA 0.00 0.05 0.49 -0.75 4.29 4.08 2d21A13 GLU 281 HB2 0.12 -0.04 0.13 -0.04 2.09 2.26 2d21A13 GLU 281 HB3 0.23 -0.04 0.07 -0.04 1.99 2.20 2d21A13 GLU 281 HG2 0.08 0.17 0.02 -0.04 2.34 2.57 2d21A13 GLU 281 HG3 0.07 -0.03 -0.08 -0.04 2.34 2.25 2d21A13 ASN 282 H -0.05 0.36 -0.42 -0.55 8.53 7.87 2d21A13 ASN 282 HA -0.17 0.14 0.73 -0.75 4.76 4.70 2d21A13 ASN 282 HB2 0.08 0.09 0.01 -0.04 2.88 3.01 2d21A13 ASN 282 HB3 -0.37 -0.05 0.02 -0.04 2.79 2.35 2d21A13 ASN 282 HD21 0.12 0.47 0.01 -0.04 7.03 7.58 2d21A13 ASN 282 HD22 0.09 -0.10 -0.06 -0.04 7.74 7.63 2d21A13 TYR 283 H -0.10 0.23 -0.04 -0.55 8.29 7.82 2d21A13 TYR 283 HA -0.06 0.12 0.81 -0.75 4.56 4.68 2d21A13 TYR 283 HB2 -0.19 0.06 0.11 -0.04 3.06 3.00 2d21A13 TYR 283 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.93 2d21A13 TYR 283 HD2 0.14 -0.01 -0.04 -0.04 7.15 7.19 2d21A13 TYR 283 HE2 0.21 -0.01 -0.07 -0.04 6.85 6.94 2d21A13 LEU 284 H -0.30 0.29 0.20 -0.55 8.37 8.02 2d21A13 LEU 284 HA -0.11 0.01 0.27 -0.75 4.35 3.76 2d21A13 LEU 284 HB2 -0.38 -0.01 0.20 -0.04 1.64 1.41 2d21A13 LEU 284 HB3 -0.07 0.12 0.14 -0.04 1.64 1.78 2d21A13 LEU 284 HG 0.14 -0.01 -0.02 -0.04 1.64 1.71 2d21A13 LEU 284 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 2d21A13 LEU 284 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2d21A13 LEU 285 H -0.11 0.48 -0.15 -0.55 8.37 8.04 2d21A13 LEU 285 HA -0.11 0.06 0.55 -0.75 4.35 4.10 2d21A13 LEU 285 HB2 -0.11 0.09 0.04 -0.04 1.64 1.62 2d21A13 LEU 285 HB3 -0.20 -0.04 0.15 -0.04 1.64 1.51 2d21A13 LEU 285 HG -0.05 -0.03 -0.13 -0.04 1.64 1.39 2d21A13 LEU 285 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.56 2d21A13 LEU 285 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.66 2d21A13 THR 286 H -0.12 0.43 -0.37 -0.55 8.28 7.67 2d21A13 THR 286 HA -0.13 0.21 0.83 -0.75 4.39 4.55 2d21A13 THR 286 HB -0.11 -0.11 0.15 -0.04 4.32 4.21 2d21A13 THR 286 HG23 -0.15 0.04 -0.29 -0.04 1.22 0.78 2d21A13 ASP 287 H -0.16 0.24 0.14 -0.55 8.40 8.08 2d21A13 ASP 287 HA -1.01 0.08 0.40 -0.75 4.63 3.35 2d21A13 ASP 287 HB2 -0.14 0.02 0.09 -0.04 2.71 2.63 2d21A13 ASP 287 HB3 -0.16 0.07 0.08 -0.04 2.70 2.65 2d21A13 GLU 288 H -0.16 0.11 -0.10 -0.55 8.60 7.90 2d21A13 GLU 288 HA -0.11 0.09 0.31 -0.75 4.29 3.83 2d21A13 GLU 288 HB2 -0.01 0.05 0.02 -0.04 2.09 2.10 2d21A13 GLU 288 HB3 -0.01 0.06 0.02 -0.04 1.99 2.03 2d21A13 GLU 288 HG2 -0.06 -0.10 0.07 -0.04 2.34 2.21 2d21A13 GLU 288 HG3 -0.01 0.08 0.03 -0.04 2.34 2.40 2d21A13 GLY 289 H -0.12 0.08 -0.39 -0.55 8.43 7.45 2d21A13 GLY 289 HA2 -0.02 0.04 0.50 -0.51 4.01 4.03 2d21A13 GLY 289 HA3 -0.05 0.29 0.23 -0.51 4.01 3.96 2d21A13 LEU 290 H -0.22 0.59 0.01 -0.55 8.37 8.21 2d21A13 LEU 290 HA -0.06 0.05 0.52 -0.75 4.35 4.11 2d21A13 LEU 290 HB2 -0.50 0.02 0.17 -0.04 1.64 1.28 2d21A13 LEU 290 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2d21A13 LEU 290 HG -0.12 0.20 0.16 -0.04 1.64 1.84 2d21A13 LEU 290 HD13 -0.01 -0.05 -0.11 -0.04 0.93 0.73 2d21A13 LEU 290 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 2d21A13 GLU 291 H -0.35 0.59 -0.07 -0.55 8.60 8.22 2d21A13 GLU 291 HA 0.10 0.02 0.32 -0.75 4.29 3.98 2d21A13 GLU 291 HB2 -0.16 0.08 0.13 -0.04 2.09 2.10 2d21A13 GLU 291 HB3 -0.10 0.03 0.11 -0.04 1.99 1.98 2d21A13 GLU 291 HG2 0.02 0.00 -0.16 -0.04 2.34 2.16 2d21A13 GLU 291 HG3 0.11 -0.02 0.00 -0.04 2.34 2.39 2d21A13 ALA 292 H -0.06 0.36 -0.40 -0.55 8.40 7.76 2d21A13 ALA 292 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 2d21A13 ALA 292 HB3 -0.01 0.07 0.12 -0.04 1.41 1.54 2d21A13 VAL 293 H -0.03 0.44 -0.29 -0.55 8.24 7.81 2d21A13 VAL 293 HA -0.04 -0.15 0.46 -0.75 4.13 3.65 2d21A13 VAL 293 HB -0.02 0.15 0.09 -0.04 2.12 2.29 2d21A13 VAL 293 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.85 2d21A13 VAL 293 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 2d21A13 ASN 294 H 0.01 0.44 -0.14 -0.55 8.53 8.30 2d21A13 ASN 294 HA 0.01 0.07 0.49 -0.75 4.76 4.57 2d21A13 ASN 294 HB2 0.08 0.01 0.07 -0.04 2.88 3.00 2d21A13 ASN 294 HB3 0.07 0.06 0.05 -0.04 2.79 2.93 2d21A13 ASN 294 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 2d21A13 ASN 294 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 2d21A13 LYS 295 H 0.00 0.50 -0.23 -0.55 8.42 8.13 2d21A13 LYS 295 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2d21A13 LYS 295 HB2 -0.02 0.03 0.17 -0.04 1.87 2.01 2d21A13 LYS 295 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 2d21A13 LYS 295 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2d21A13 LYS 295 HG3 0.01 0.20 -0.03 -0.04 1.46 1.59 2d21A13 LYS 295 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2d21A13 LYS 295 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 2d21A13 LYS 295 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2d21A13 LYS 295 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2d21A13 ASP 296 H -0.04 0.31 -0.03 -0.55 8.40 8.10 2d21A13 ASP 296 HA -0.06 0.02 0.36 -0.75 4.63 4.19 2d21A13 ASP 296 HB2 -0.07 0.11 0.23 -0.04 2.71 2.93 2d21A13 ASP 296 HB3 -0.13 -0.18 0.04 -0.04 2.70 2.38 2d21A13 LYS 297 H -0.04 0.71 -0.00 -0.55 8.42 8.53 2d21A13 LYS 297 HA -0.03 0.19 0.63 -0.75 4.32 4.36 2d21A13 LYS 297 HB2 -0.04 -0.18 -0.01 -0.04 1.87 1.60 2d21A13 LYS 297 HB3 -0.02 0.08 -0.09 -0.04 1.79 1.72 2d21A13 LYS 297 HG2 -0.09 -0.12 -0.30 -0.04 1.46 0.91 2d21A13 LYS 297 HG3 -0.03 0.00 -0.24 -0.04 1.46 1.15 2d21A13 LYS 297 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2d21A13 LYS 297 HD3 -0.04 0.17 0.19 -0.04 1.68 1.96 2d21A13 LYS 297 HE2 -0.06 -0.09 -0.00 -0.04 2.99 2.80 2d21A13 LYS 297 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 2d21A13 PRO 298 HA 0.00 0.10 0.37 -0.51 4.44 4.40 2d21A13 PRO 298 HB2 0.03 -0.01 0.08 -0.04 2.28 2.35 2d21A13 PRO 298 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2d21A13 PRO 298 HG2 0.04 0.00 0.14 -0.04 2.03 2.17 2d21A13 PRO 298 HG3 0.02 0.03 -0.11 -0.04 2.03 1.93 2d21A13 PRO 298 HD2 0.00 0.07 0.13 -0.04 3.68 3.85 2d21A13 PRO 298 HD3 -0.02 0.18 0.06 -0.04 3.65 3.83 2d21A13 LEU 299 H 0.02 0.23 0.31 -0.55 8.37 8.38 2d21A13 LEU 299 HA 0.02 0.06 0.48 -0.75 4.35 4.16 2d21A13 LEU 299 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 2d21A13 LEU 299 HB3 0.03 0.03 -0.21 -0.04 1.64 1.44 2d21A13 LEU 299 HG -0.00 0.06 -0.20 -0.04 1.64 1.46 2d21A13 LEU 299 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2d21A13 LEU 299 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 2d21A13 GLY 300 H 0.03 0.03 -0.04 -0.55 8.43 7.90 2d21A13 GLY 300 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 2d21A13 GLY 300 HA3 0.04 0.12 0.59 -0.51 4.01 4.25 2d21A13 ALA 301 H 0.04 0.26 0.20 -0.55 8.40 8.35 2d21A13 ALA 301 HA 0.02 0.09 0.73 -0.75 4.34 4.43 2d21A13 ALA 301 HB3 0.05 0.09 0.07 -0.04 1.41 1.58 2d21A13 VAL 302 H 0.04 0.19 0.15 -0.55 8.24 8.07 2d21A13 VAL 302 HA 0.04 0.15 0.98 -0.75 4.13 4.54 2d21A13 VAL 302 HB 0.05 0.04 0.16 -0.04 2.12 2.33 2d21A13 VAL 302 HG13 0.10 0.03 -0.23 -0.04 0.97 0.82 2d21A13 VAL 302 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.83 2d21A13 ALA 303 H -0.01 0.66 0.04 -0.55 8.40 8.55 2d21A13 ALA 303 HA -0.01 0.12 0.51 -0.75 4.34 4.21 2d21A13 ALA 303 HB3 -0.13 0.03 -0.31 -0.04 1.41 0.96 2d21A13 LEU 304 H -0.05 0.08 -0.03 -0.55 8.37 7.83 2d21A13 LEU 304 HA -0.16 0.31 0.56 -0.75 4.35 4.31 2d21A13 LEU 304 HB2 -0.12 0.11 0.13 -0.04 1.64 1.71 2d21A13 LEU 304 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.65 2d21A13 LEU 304 HG -0.07 -0.32 -0.10 -0.04 1.64 1.12 2d21A13 LEU 304 HD13 -0.21 0.09 0.08 -0.04 0.93 0.85 2d21A13 LEU 304 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.75 2d21A13 LYS 305 H -0.19 0.69 0.47 -0.55 8.42 8.83 2d21A13 LYS 305 HA -0.16 0.01 0.28 -0.75 4.32 3.69 2d21A13 LYS 305 HB2 -0.23 0.09 0.03 -0.04 1.87 1.72 2d21A13 LYS 305 HB3 -0.28 -0.03 -0.01 -0.04 1.79 1.43 2d21A13 LYS 305 HG2 -1.18 -0.06 0.01 -0.04 1.46 0.19 2d21A13 LYS 305 HG3 -0.51 0.02 -0.06 -0.04 1.46 0.88 2d21A13 LYS 305 HD2 -0.60 -0.05 -0.06 -0.04 1.69 0.94 2d21A13 LYS 305 HD3 -1.26 -0.07 -0.16 -0.04 1.68 0.14 2d21A13 LYS 305 HE2 -0.20 0.24 -0.41 -0.04 2.99 2.58 2d21A13 LYS 305 HE3 -0.22 -0.04 -0.23 -0.04 2.99 2.46 2d21A13 SER 306 H -0.09 0.17 -0.30 -0.55 8.46 7.69 2d21A13 SER 306 HA -0.03 0.11 0.41 -0.75 4.49 4.22 2d21A13 SER 306 HB2 -0.07 0.05 0.10 -0.04 3.95 3.99 2d21A13 SER 306 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2d21A13 TYR 307 H 0.08 0.20 -0.07 -0.55 8.29 7.95 2d21A13 TYR 307 HA -0.03 0.11 0.58 -0.75 4.56 4.47 2d21A13 TYR 307 HB2 -0.05 -0.05 -0.00 -0.04 3.06 2.93 2d21A13 TYR 307 HB3 -0.04 0.07 -0.01 -0.04 2.98 2.96 2d21A13 TYR 307 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 2d21A13 TYR 307 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 2d21A13 GLU 308 H 0.01 0.49 -0.31 -0.55 8.60 8.24 2d21A13 GLU 308 HA -0.07 -0.02 0.37 -0.75 4.29 3.82 2d21A13 GLU 308 HB2 0.03 0.07 -0.25 -0.04 2.09 1.90 2d21A13 GLU 308 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 2d21A13 GLU 308 HG2 0.09 -0.06 -0.02 -0.04 2.34 2.30 2d21A13 GLU 308 HG3 0.24 0.05 -0.10 -0.04 2.34 2.49 2d21A13 GLU 309 H -0.04 0.47 -0.27 -0.55 8.60 8.21 2d21A13 GLU 309 HA -0.02 0.03 0.22 -0.75 4.29 3.77 2d21A13 GLU 309 HB2 -0.02 0.16 0.08 -0.04 2.09 2.27 2d21A13 GLU 309 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2d21A13 GLU 309 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 2d21A13 GLU 309 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.32 2d21A13 GLU 310 H -0.19 0.31 -0.77 -0.55 8.60 7.40 2d21A13 GLU 310 HA -0.10 0.14 0.73 -0.75 4.29 4.30 2d21A13 GLU 310 HB2 -0.65 0.10 0.12 -0.04 2.09 1.63 2d21A13 GLU 310 HB3 -0.13 -0.03 0.07 -0.04 1.99 1.86 2d21A13 GLU 310 HG2 -0.04 0.08 0.07 -0.04 2.34 2.41 2d21A13 GLU 310 HG3 0.11 -0.08 0.03 -0.04 2.34 2.37 2d21A13 LEU 311 H -0.35 0.40 0.09 -0.55 8.37 7.96 2d21A13 LEU 311 HA -0.17 0.07 0.57 -0.75 4.35 4.06 2d21A13 LEU 311 HB2 -0.17 0.05 0.21 -0.04 1.64 1.69 2d21A13 LEU 311 HB3 -0.10 0.00 0.12 -0.04 1.64 1.63 2d21A13 LEU 311 HG -0.85 0.02 0.02 -0.04 1.64 0.78 2d21A13 LEU 311 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 2d21A13 LEU 311 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2d21A13 ALA 312 H -0.09 0.50 -0.16 -0.55 8.40 8.10 2d21A13 ALA 312 HA -0.02 -0.05 0.26 -0.75 4.34 3.78 2d21A13 ALA 312 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2d21A13 LYS 313 H -0.06 0.26 -0.94 -0.55 8.42 7.13 2d21A13 LYS 313 HA -0.02 0.05 0.38 -0.75 4.32 3.97 2d21A13 LYS 313 HB2 -0.04 0.07 0.05 -0.04 1.87 1.91 2d21A13 LYS 313 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.74 2d21A13 LYS 313 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 2d21A13 LYS 313 HG3 -0.05 0.04 -0.00 -0.04 1.46 1.41 2d21A13 LYS 313 HD2 -0.04 -0.08 0.13 -0.04 1.69 1.67 2d21A13 LYS 313 HD3 -0.04 0.06 0.11 -0.04 1.68 1.77 2d21A13 LYS 313 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2d21A13 LYS 313 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 2d21A13 ASP 314 H -0.03 0.30 -0.30 -0.55 8.40 7.82 2d21A13 ASP 314 HA -0.01 0.25 0.88 -0.75 4.63 4.99 2d21A13 ASP 314 HB2 -0.02 0.06 -0.05 -0.04 2.71 2.66 2d21A13 ASP 314 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 2d21A13 PRO 315 HA -0.01 0.07 0.31 -0.51 4.44 4.30 2d21A13 PRO 315 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 2d21A13 PRO 315 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2d21A13 PRO 315 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2d21A13 PRO 315 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2d21A13 PRO 315 HD2 -0.00 0.11 0.24 -0.04 3.68 3.98 2d21A13 PRO 315 HD3 -0.01 0.23 0.15 -0.04 3.65 3.99 2d21A13 ARG 316 H -0.00 0.13 -0.45 -0.55 8.46 7.59 2d21A13 ARG 316 HA 0.01 0.12 0.44 -0.75 4.34 4.15 2d21A13 ARG 316 HB2 0.00 0.00 -0.02 -0.04 1.90 1.84 2d21A13 ARG 316 HB3 0.01 0.03 -0.12 -0.04 1.80 1.68 2d21A13 ARG 316 HG2 0.01 0.13 -0.24 -0.04 1.67 1.53 2d21A13 ARG 316 HG3 0.02 0.00 -0.18 -0.04 1.67 1.46 2d21A13 ARG 316 HD2 0.00 -0.15 -0.06 -0.04 3.22 2.98 2d21A13 ARG 316 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 2d21A13 ILE 317 H -0.00 0.30 -0.13 -0.55 8.25 7.87 2d21A13 ILE 317 HA 0.01 0.07 0.45 -0.75 4.18 3.95 2d21A13 ILE 317 HB -0.02 0.18 0.02 -0.04 1.89 2.03 2d21A13 ILE 317 HG12 -0.03 0.03 0.03 -0.04 1.49 1.48 2d21A13 ILE 317 HG13 -0.00 -0.06 -0.09 -0.04 1.21 1.02 2d21A13 ILE 317 HG23 -0.01 -0.04 -0.19 -0.04 0.93 0.66 2d21A13 ILE 317 HD13 -0.02 -0.00 0.08 -0.04 0.88 0.91 2d21A13 ALA 318 H -0.01 0.31 -0.12 -0.55 8.40 8.03 2d21A13 ALA 318 HA -0.00 0.03 0.28 -0.75 4.34 3.89 2d21A13 ALA 318 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 2d21A13 ALA 319 H -0.01 0.70 -0.15 -0.55 8.40 8.39 2d21A13 ALA 319 HA -0.02 -0.02 0.34 -0.75 4.34 3.88 2d21A13 ALA 319 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2d21A13 THR 320 H 0.00 0.38 -0.40 -0.55 8.28 7.71 2d21A13 THR 320 HA 0.00 0.02 0.46 -0.75 4.39 4.12 2d21A13 THR 320 HB 0.02 0.16 0.20 -0.04 4.32 4.66 2d21A13 THR 320 HG23 0.04 -0.05 -0.06 -0.04 1.22 1.11 2d21A13 MET 321 H -0.00 0.49 -0.18 -0.55 8.47 8.22 2d21A13 MET 321 HA 0.01 0.06 0.52 -0.75 4.52 4.35 2d21A13 MET 321 HB2 0.03 0.07 0.09 -0.04 2.15 2.29 2d21A13 MET 321 HB3 -0.02 0.06 0.06 -0.04 2.03 2.08 2d21A13 MET 321 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.60 2d21A13 MET 321 HG3 0.01 -0.07 0.00 -0.04 2.56 2.46 2d21A13 MET 321 HE3 0.25 0.00 -0.01 -0.04 2.10 2.30 2d21A13 GLU 322 H -0.04 0.72 0.07 -0.55 8.60 8.80 2d21A13 GLU 322 HA -0.11 -0.02 0.36 -0.75 4.29 3.77 2d21A13 GLU 322 HB2 -0.05 0.13 0.15 -0.04 2.09 2.28 2d21A13 GLU 322 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.87 2d21A13 GLU 322 HG2 -0.04 0.11 -0.04 -0.04 2.34 2.33 2d21A13 GLU 322 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.15 2d21A13 ASN 323 H -0.06 0.41 -0.44 -0.55 8.53 7.89 2d21A13 ASN 323 HA -0.08 0.05 0.39 -0.75 4.76 4.37 2d21A13 ASN 323 HB2 -0.04 0.11 0.11 -0.04 2.88 3.02 2d21A13 ASN 323 HB3 -0.04 0.09 0.01 -0.04 2.79 2.81 2d21A13 ASN 323 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 2d21A13 ASN 323 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 2d21A13 ALA 324 H -0.12 0.28 -0.32 -0.55 8.40 7.70 2d21A13 ALA 324 HA -0.16 0.01 0.44 -0.75 4.34 3.88 2d21A13 ALA 324 HB3 -0.14 0.01 0.06 -0.04 1.41 1.31 2d21A13 GLN 325 H -0.33 0.46 -0.14 -0.55 8.47 7.92 2d21A13 GLN 325 HA -0.65 -0.03 0.42 -0.75 4.36 3.34 2d21A13 GLN 325 HB2 -0.20 0.09 0.17 -0.04 2.15 2.17 2d21A13 GLN 325 HB3 -0.19 -0.04 0.00 -0.04 2.02 1.74 2d21A13 GLN 325 HG2 -0.32 0.13 -0.08 -0.04 2.40 2.09 2d21A13 GLN 325 HG3 -0.18 -0.05 -0.09 -0.04 2.39 2.03 2d21A13 GLN 325 HE21 -0.41 -0.00 -0.05 -0.04 6.97 6.47 2d21A13 GLN 325 HE22 -0.58 -0.04 -0.01 -0.04 7.69 7.01 2d21A13 LYS 326 H -0.17 0.59 -0.02 -0.55 8.42 8.26 2d21A13 LYS 326 HA -0.11 0.01 0.56 -0.75 4.32 4.03 2d21A13 LYS 326 HB2 -0.08 -0.06 0.07 -0.04 1.87 1.75 2d21A13 LYS 326 HB3 -0.09 -0.07 0.09 -0.04 1.79 1.67 2d21A13 LYS 326 HG2 -0.08 -0.10 -0.04 -0.04 1.46 1.20 2d21A13 LYS 326 HG3 -0.11 0.11 0.17 -0.04 1.46 1.59 2d21A13 LYS 326 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.54 2d21A13 LYS 326 HD3 -0.08 0.05 -0.46 -0.04 1.68 1.14 2d21A13 LYS 326 HE2 -0.07 -0.06 -0.04 -0.04 2.99 2.78 2d21A13 LYS 326 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 2d21A13 GLY 327 H -0.14 0.20 -0.39 -0.55 8.43 7.55 2d21A13 GLY 327 HA2 -0.05 0.05 0.49 -0.51 4.01 3.98 2d21A13 GLY 327 HA3 -0.05 0.07 0.31 -0.51 4.01 3.82 2d21A13 GLU 328 H 0.05 0.21 0.15 -0.55 8.60 8.47 2d21A13 GLU 328 HA 0.08 0.12 0.66 -0.75 4.29 4.39 2d21A13 GLU 328 HB2 0.17 0.02 0.04 -0.04 2.09 2.27 2d21A13 GLU 328 HB3 0.11 0.10 -0.11 -0.04 1.99 2.04 2d21A13 GLU 328 HG2 0.18 -0.09 0.03 -0.04 2.34 2.42 2d21A13 GLU 328 HG3 0.23 0.07 -0.13 -0.04 2.34 2.47 2d21A13 ILE 329 H 0.13 0.16 0.08 -0.55 8.25 8.08 2d21A13 ILE 329 HA 0.15 0.08 0.63 -0.75 4.18 4.29 2d21A13 ILE 329 HB 0.12 0.02 0.12 -0.04 1.89 2.12 2d21A13 ILE 329 HG12 0.13 -0.09 -0.32 -0.04 1.49 1.17 2d21A13 ILE 329 HG13 0.14 0.03 -0.13 -0.04 1.21 1.21 2d21A13 ILE 329 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 2d21A13 ILE 329 HD13 0.21 0.02 -0.13 -0.04 0.88 0.94 2d21A13 MET 330 H 0.18 0.21 0.31 -0.55 8.47 8.63 2d21A13 MET 330 HA -0.02 -0.02 0.40 -0.75 4.52 4.12 2d21A13 MET 330 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.16 2d21A13 MET 330 HB3 0.02 -0.07 0.01 -0.04 2.03 1.94 2d21A13 MET 330 HG2 0.06 0.14 -0.18 -0.04 2.63 2.61 2d21A13 MET 330 HG3 0.03 0.26 -0.13 -0.04 2.56 2.68 2d21A13 MET 330 HE3 0.09 -0.03 -0.05 -0.04 2.10 2.07 2d21A13 PRO 331 HA 0.17 0.16 0.60 -0.51 4.44 4.87 2d21A13 PRO 331 HB2 0.00 -0.09 0.08 -0.04 2.28 2.23 2d21A13 PRO 331 HB3 0.12 0.08 0.13 -0.04 2.02 2.31 2d21A13 PRO 331 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2d21A13 PRO 331 HG3 -0.03 -0.00 0.08 -0.04 2.03 2.04 2d21A13 PRO 331 HD2 -0.09 0.08 0.22 -0.04 3.68 3.86 2d21A13 PRO 331 HD3 -0.40 0.09 0.20 -0.04 3.65 3.50 2d21A13 ASN 332 H 0.03 0.14 0.12 -0.55 8.53 8.27 2d21A13 ASN 332 HA -0.04 0.22 0.78 -0.75 4.76 4.96 2d21A13 ASN 332 HB2 -0.10 -0.01 0.15 -0.04 2.88 2.87 2d21A13 ASN 332 HB3 -0.00 0.14 -0.11 -0.04 2.79 2.77 2d21A13 ASN 332 HD21 0.06 0.09 -0.03 -0.04 7.03 7.11 2d21A13 ASN 332 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2d21A13 ILE 333 H -0.11 0.17 -0.05 -0.55 8.25 7.71 2d21A13 ILE 333 HA -0.19 0.28 0.80 -0.75 4.18 4.32 2d21A13 ILE 333 HB -0.31 -0.04 0.07 -0.04 1.89 1.58 2d21A13 ILE 333 HG12 -0.29 -0.00 0.03 -0.04 1.49 1.18 2d21A13 ILE 333 HG13 -0.39 -0.22 -0.04 -0.04 1.21 0.52 2d21A13 ILE 333 HG23 -0.52 0.03 -0.13 -0.04 0.93 0.27 2d21A13 ILE 333 HD13 -1.13 0.03 -0.05 -0.04 0.88 -0.31 2d21A13 PRO 334 HA -0.01 0.12 0.35 -0.51 4.44 4.38 2d21A13 PRO 334 HB2 -0.02 0.04 0.04 -0.04 2.28 2.31 2d21A13 PRO 334 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2d21A13 PRO 334 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 2d21A13 PRO 334 HG3 -0.06 0.10 0.06 -0.04 2.03 2.09 2d21A13 PRO 334 HD2 -0.14 0.12 0.23 -0.04 3.68 3.84 2d21A13 PRO 334 HD3 -0.10 0.23 0.15 -0.04 3.65 3.89 2d21A13 GLN 335 H -0.14 0.12 -0.44 -0.55 8.47 7.46 2d21A13 GLN 335 HA 0.01 0.12 0.42 -0.75 4.36 4.15 2d21A13 GLN 335 HB2 -0.33 -0.01 0.02 -0.04 2.15 1.78 2d21A13 GLN 335 HB3 0.09 0.05 0.03 -0.04 2.02 2.15 2d21A13 GLN 335 HG2 -0.09 0.04 0.01 -0.04 2.40 2.33 2d21A13 GLN 335 HG3 0.02 0.10 0.04 -0.04 2.39 2.51 2d21A13 GLN 335 HE21 -0.17 0.03 0.02 -0.04 6.97 6.80 2d21A13 GLN 335 HE22 -0.11 0.04 0.02 -0.04 7.69 7.60 2d21A13 MET 336 H -0.06 0.38 -0.28 -0.55 8.47 7.97 2d21A13 MET 336 HA -0.01 -0.01 0.35 -0.75 4.52 4.09 2d21A13 MET 336 HB2 0.03 0.13 0.08 -0.04 2.15 2.35 2d21A13 MET 336 HB3 -0.03 -0.02 0.06 -0.04 2.03 1.99 2d21A13 MET 336 HG2 -0.12 0.00 0.06 -0.04 2.63 2.53 2d21A13 MET 336 HG3 -0.08 0.03 0.07 -0.04 2.56 2.54 2d21A13 MET 336 HE3 -1.40 -0.01 0.03 -0.04 2.10 0.68 2d21A13 SER 337 H 0.09 0.42 -0.40 -0.55 8.46 8.02 2d21A13 SER 337 HA 0.31 0.04 0.45 -0.75 4.49 4.54 2d21A13 SER 337 HB2 0.11 -0.01 0.05 -0.04 3.95 4.06 2d21A13 SER 337 HB3 0.14 0.01 0.09 -0.04 3.93 4.13 2d21A13 ALA 338 H 0.09 0.42 -0.19 -0.55 8.40 8.17 2d21A13 ALA 338 HA 0.09 0.06 0.55 -0.75 4.34 4.28 2d21A13 ALA 338 HB3 0.06 0.06 0.08 -0.04 1.41 1.56 2d21A13 PHE 339 H 0.12 0.31 -0.10 -0.55 8.34 8.12 2d21A13 PHE 339 HA -0.24 0.02 0.28 -0.75 4.62 3.93 2d21A13 PHE 339 HB2 -0.26 0.03 0.06 -0.04 3.15 2.94 2d21A13 PHE 339 HB3 -0.67 0.14 0.19 -0.04 3.06 2.68 2d21A13 PHE 339 HD2 -1.34 0.02 -0.17 -0.04 7.28 5.74 2d21A13 PHE 339 HE2 -1.32 0.02 -0.06 -0.04 7.38 5.98 2d21A13 PHE 339 HZ -2.84 0.01 -0.05 -0.04 7.32 4.39 2d21A13 TRP 340 H 0.02 0.54 -0.11 -0.55 7.97 7.88 2d21A13 TRP 340 HA -0.00 -0.03 0.34 -0.75 4.62 4.17 2d21A13 TRP 340 HB2 0.16 0.13 0.10 -0.04 3.23 3.57 2d21A13 TRP 340 HB3 0.06 -0.06 0.05 -0.04 3.23 3.24 2d21A13 TRP 340 HD1 0.12 0.04 -0.04 -0.04 7.22 7.30 2d21A13 TRP 340 HE1 -0.09 0.01 -0.00 -0.04 10.20 10.07 2d21A13 TRP 340 HE3 -0.31 -0.07 -0.11 -0.04 7.59 7.07 2d21A13 TRP 340 HZ2 -0.23 0.04 0.01 -0.04 7.44 7.22 2d21A13 TRP 340 HZ3 0.04 0.09 -0.25 -0.04 7.13 6.96 2d21A13 TRP 340 HH2 0.15 0.06 0.02 -0.04 7.19 7.37 2d21A13 TYR 341 H 0.35 0.38 -0.33 -0.55 8.29 8.13 2d21A13 TYR 341 HA 0.13 0.01 0.46 -0.75 4.56 4.39 2d21A13 TYR 341 HB2 0.12 0.18 0.20 -0.04 3.06 3.52 2d21A13 TYR 341 HB3 0.06 0.07 0.13 -0.04 2.98 3.20 2d21A13 TYR 341 HD2 0.07 0.00 -0.01 -0.04 7.15 7.16 2d21A13 TYR 341 HE2 0.04 -0.01 0.01 -0.04 6.85 6.85 2d21A13 ALA 342 H 0.09 0.63 -0.12 -0.55 8.40 8.45 2d21A13 ALA 342 HA -0.02 0.05 0.50 -0.75 4.34 4.11 2d21A13 ALA 342 HB3 -0.11 0.00 0.10 -0.04 1.41 1.37 2d21A13 VAL 343 H -0.23 0.72 0.11 -0.55 8.24 8.29 2d21A13 VAL 343 HA -0.15 -0.02 0.36 -0.75 4.13 3.57 2d21A13 VAL 343 HB -0.13 0.06 0.07 -0.04 2.12 2.07 2d21A13 VAL 343 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.91 2d21A13 VAL 343 HG23 -0.98 0.02 0.03 -0.04 0.95 -0.02 2d21A13 ARG 344 H 0.03 0.38 -0.43 -0.55 8.46 7.89 2d21A13 ARG 344 HA 0.07 -0.03 0.38 -0.75 4.34 4.01 2d21A13 ARG 344 HB2 0.09 0.11 0.20 -0.04 1.90 2.26 2d21A13 ARG 344 HB3 -0.06 0.11 0.16 -0.04 1.80 1.97 2d21A13 ARG 344 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2d21A13 ARG 344 HG3 0.06 0.04 0.15 -0.04 1.67 1.88 2d21A13 ARG 344 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2d21A13 ARG 344 HD3 0.03 -0.01 0.07 -0.04 3.22 3.27 2d21A13 THR 345 H -0.07 0.35 -0.09 -0.55 8.28 7.92 2d21A13 THR 345 HA -0.04 0.01 0.37 -0.75 4.39 3.97 2d21A13 THR 345 HB -0.07 0.12 0.14 -0.04 4.32 4.48 2d21A13 THR 345 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 2d21A13 ALA 346 H -0.05 0.46 -0.22 -0.55 8.40 8.04 2d21A13 ALA 346 HA -0.03 -0.00 0.35 -0.75 4.34 3.90 2d21A13 ALA 346 HB3 -0.05 -0.00 -0.06 -0.04 1.41 1.26 2d21A13 VAL 347 H 0.01 0.65 -0.10 -0.55 8.24 8.25 2d21A13 VAL 347 HA 0.02 -0.04 0.43 -0.75 4.13 3.79 2d21A13 VAL 347 HB 0.05 0.16 0.16 -0.04 2.12 2.45 2d21A13 VAL 347 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 2d21A13 VAL 347 HG23 0.08 -0.01 0.01 -0.04 0.95 1.00 2d21A13 ILE 348 H 0.01 0.53 -0.00 -0.55 8.25 8.24 2d21A13 ILE 348 HA 0.00 0.04 0.35 -0.75 4.18 3.81 2d21A13 ILE 348 HB -0.01 0.05 0.11 -0.04 1.89 2.00 2d21A13 ILE 348 HG12 0.01 0.21 0.13 -0.04 1.49 1.79 2d21A13 ILE 348 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.15 2d21A13 ILE 348 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.87 2d21A13 ILE 348 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 2d21A13 ASN 349 H -0.01 0.62 -0.27 -0.55 8.53 8.32 2d21A13 ASN 349 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 2d21A13 ASN 349 HB2 -0.02 0.19 0.20 -0.04 2.88 3.21 2d21A13 ASN 349 HB3 -0.01 -0.07 -0.08 -0.04 2.79 2.59 2d21A13 ASN 349 HD21 -0.02 0.01 -0.12 -0.04 7.03 6.86 2d21A13 ASN 349 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.58 2d21A13 ALA 350 H -0.00 0.57 -0.02 -0.55 8.40 8.40 2d21A13 ALA 350 HA -0.00 0.17 0.53 -0.75 4.34 4.28 2d21A13 ALA 350 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2d21A13 ALA 351 H 0.01 0.69 0.04 -0.55 8.40 8.59 2d21A13 ALA 351 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2d21A13 ALA 351 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 2d21A13 SER 352 H -0.00 0.43 -0.27 -0.55 8.46 8.07 2d21A13 SER 352 HA -0.01 0.08 0.59 -0.75 4.49 4.40 2d21A13 SER 352 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2d21A13 SER 352 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 2d21A13 GLY 353 H -0.00 0.17 -0.40 -0.55 8.43 7.65 2d21A13 GLY 353 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2d21A13 GLY 353 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10 2d21A13 ARG 354 H -0.00 0.53 0.14 -0.55 8.46 8.58 2d21A13 ARG 354 HA -0.00 0.11 0.65 -0.75 4.34 4.35 2d21A13 ARG 354 HB2 -0.01 0.02 0.03 -0.04 1.90 1.91 2d21A13 ARG 354 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2d21A13 ARG 354 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2d21A13 ARG 354 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2d21A13 ARG 354 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2d21A13 ARG 354 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2d21A13 GLN 355 H -0.01 0.40 -0.06 -0.55 8.47 8.25 2d21A13 GLN 355 HA -0.01 0.12 0.56 -0.75 4.36 4.28 2d21A13 GLN 355 HB2 -0.01 0.05 -0.28 -0.04 2.15 1.87 2d21A13 GLN 355 HB3 -0.01 -0.02 -0.17 -0.04 2.02 1.78 2d21A13 GLN 355 HG2 -0.01 -0.12 -0.16 -0.04 2.40 2.07 2d21A13 GLN 355 HG3 -0.01 0.03 0.04 -0.04 2.39 2.42 2d21A13 GLN 355 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 2d21A13 GLN 355 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2d21A13 THR 356 H -0.01 0.11 0.05 -0.55 8.28 7.88 2d21A13 THR 356 HA -0.00 0.17 0.37 -0.75 4.39 4.18 2d21A13 THR 356 HB -0.01 -0.19 0.04 -0.04 4.32 4.12 2d21A13 THR 356 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 2d21A13 VAL 357 H 0.00 0.21 0.16 -0.55 8.24 8.07 2d21A13 VAL 357 HA 0.00 0.16 0.37 -0.75 4.13 3.90 2d21A13 VAL 357 HB 0.01 -0.08 0.18 -0.04 2.12 2.18 2d21A13 VAL 357 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2d21A13 VAL 357 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 2d21A13 ASP 358 H -0.00 0.14 -0.05 -0.55 8.40 7.94 2d21A13 ASP 358 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2d21A13 ASP 358 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.70 2d21A13 ASP 358 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 2d21A13 GLU 359 H -0.01 0.06 -0.33 -0.55 8.60 7.77 2d21A13 GLU 359 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2d21A13 GLU 359 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 2d21A13 GLU 359 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 2d21A13 GLU 359 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.21 2d21A13 GLU 359 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 2d21A13 ALA 360 H -0.01 0.50 -0.40 -0.55 8.40 7.93 2d21A13 ALA 360 HA -0.02 0.05 0.45 -0.75 4.34 4.06 2d21A13 ALA 360 HB3 -0.01 0.06 0.08 -0.04 1.41 1.49 2d21A13 LEU 361 H -0.03 0.40 -0.15 -0.55 8.37 8.04 2d21A13 LEU 361 HA -0.07 0.05 0.39 -0.75 4.35 3.98 2d21A13 LEU 361 HB2 -0.04 0.09 0.15 -0.04 1.64 1.80 2d21A13 LEU 361 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 2d21A13 LEU 361 HG -0.02 0.21 0.06 -0.04 1.64 1.84 2d21A13 LEU 361 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2d21A13 LEU 361 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.77 2d21A13 LYS 362 H -0.03 0.56 -0.06 -0.55 8.42 8.33 2d21A13 LYS 362 HA -0.04 0.00 0.34 -0.75 4.32 3.87 2d21A13 LYS 362 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 2d21A13 LYS 362 HB3 -0.02 0.13 0.15 -0.04 1.79 2.00 2d21A13 LYS 362 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.37 2d21A13 LYS 362 HG3 -0.02 0.01 -0.14 -0.04 1.46 1.26 2d21A13 LYS 362 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 2d21A13 LYS 362 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2d21A13 LYS 362 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 2d21A13 LYS 362 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2d21A13 ASP 363 H -0.03 0.53 -0.27 -0.55 8.40 8.08 2d21A13 ASP 363 HA -0.03 0.01 0.31 -0.75 4.63 4.17 2d21A13 ASP 363 HB2 -0.03 0.21 0.16 -0.04 2.71 3.01 2d21A13 ASP 363 HB3 -0.04 0.13 0.02 -0.04 2.70 2.77 2d21A13 ALA 364 H -0.07 0.34 -0.42 -0.55 8.40 7.70 2d21A13 ALA 364 HA -0.08 0.04 0.50 -0.75 4.34 4.05 2d21A13 ALA 364 HB3 -0.16 0.03 -0.02 -0.04 1.41 1.22 2d21A13 GLN 365 H -0.10 0.73 -0.02 -0.55 8.47 8.53 2d21A13 GLN 365 HA -0.15 -0.04 0.28 -0.75 4.36 3.69 2d21A13 GLN 365 HB2 -0.10 0.03 0.07 -0.04 2.15 2.11 2d21A13 GLN 365 HB3 -0.07 0.11 0.09 -0.04 2.02 2.12 2d21A13 GLN 365 HG2 -0.14 -0.08 -0.01 -0.04 2.40 2.13 2d21A13 GLN 365 HG3 -0.09 -0.11 0.05 -0.04 2.39 2.21 2d21A13 GLN 365 HE21 -0.08 0.15 0.08 -0.04 6.97 7.07 2d21A13 GLN 365 HE22 -0.04 0.04 0.07 -0.04 7.69 7.72 2d21A13 THR 366 H -0.05 0.57 -0.36 -0.55 8.28 7.89 2d21A13 THR 366 HA -0.02 0.01 0.32 -0.75 4.39 3.94 2d21A13 THR 366 HB -0.02 0.19 0.14 -0.04 4.32 4.59 2d21A13 THR 366 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2d21A13 ARG 367 H -0.03 0.47 -0.06 -0.55 8.46 8.29 2d21A13 ARG 367 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 2d21A13 ARG 367 HB2 -0.02 0.10 0.15 -0.04 1.90 2.08 2d21A13 ARG 367 HB3 0.04 -0.06 0.01 -0.04 1.80 1.75 2d21A13 ARG 367 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 2d21A13 ARG 367 HG3 -0.00 0.18 0.15 -0.04 1.67 1.96 2d21A13 ARG 367 HD2 -0.02 -0.05 0.08 -0.04 3.22 3.19 2d21A13 ARG 367 HD3 0.07 -0.04 -0.01 -0.04 3.22 3.20 2d21A13 ILE 368 H -0.06 0.50 -0.28 -0.55 8.25 7.87 2d21A13 ILE 368 HA 0.03 -0.01 0.48 -0.75 4.18 3.92 2d21A13 ILE 368 HB -0.12 0.08 0.05 -0.04 1.89 1.86 2d21A13 ILE 368 HG12 -0.16 -0.07 -0.07 -0.04 1.49 1.15 2d21A13 ILE 368 HG13 -0.04 -0.06 -0.20 -0.04 1.21 0.86 2d21A13 ILE 368 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.65 2d21A13 ILE 368 HD13 -0.31 -0.00 -0.18 -0.04 0.88 0.36 2d21A13 THR 369 H -0.02 0.57 -0.10 -0.55 8.28 8.19 2d21A13 THR 369 HA 0.04 0.06 0.57 -0.75 4.39 4.30 2d21A13 THR 369 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 2d21A13 THR 369 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 2d21A13 LYS 370 H 0.01 0.28 -0.50 -0.55 8.42 7.66 2d21A13 LYS 370 HA 0.01 -0.00 0.20 -0.75 4.32 3.77 2d21A13 LYS 370 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2d21A13 LYS 370 HB3 0.02 0.10 0.08 -0.04 1.79 1.95 2d21A13 LYS 370 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2d21A13 LYS 370 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2d21A13 LYS 370 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2d21A13 LYS 370 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 2d21A13 LYS 370 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2d21A13 LYS 370 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95