============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 13 1.000 11.752 20.461 14.185 -99.200 -91.000 HIS 15 0.900 11.732 23.444 23.098 -99.200 -91.000 HIS 37 0.900 18.722 -12.142 22.564 -99.200 -91.000 TYR 48 0.840 14.308 4.975 5.119 -99.200 -91.000 PHE 57 1.000 10.716 -4.034 9.809 -99.200 -91.000 TRP 59 1.040 19.295 -10.713 10.536 -99.200 -91.000 TRP6 59 1.020 19.265 -9.247 12.399 -99.200 -91.000 TRP 65 1.040 8.934 -0.231 15.932 -99.200 -91.000 TRP6 65 1.020 9.204 0.665 13.757 -99.200 -91.000 TRP 70 1.040 9.744 14.605 18.022 -99.200 -91.000 TRP6 70 1.020 10.736 15.239 15.971 -99.200 -91.000 TRP 71 1.040 3.923 18.431 17.640 -99.200 -91.000 TRP6 71 1.020 2.709 19.803 19.146 -99.200 -91.000 TRP 76 1.040 9.398 14.796 9.892 -99.200 -91.000 TRP6 76 1.020 10.539 14.259 7.883 -99.200 -91.000 TYR 81 0.840 12.430 2.035 8.806 -99.200 -91.000 PHE 86 1.000 5.792 -1.471 9.170 -99.200 -91.000 HIS 90 0.900 1.264 -6.059 -1.542 -99.200 -91.000 TYR 94 0.840 1.407 -5.285 3.226 -99.200 -91.000 TYR 108 0.840 -7.669 -3.322 8.054 -99.200 -91.000 TYR 119 0.840 4.608 -4.514 17.952 -99.200 -91.000 TRP 125 1.040 5.891 10.049 24.748 -99.200 -91.000 TRP6 125 1.020 3.717 10.889 24.327 -99.200 -91.000 PHE 132 1.000 1.472 8.748 28.192 -99.200 -91.000 PHE 138 1.000 -3.940 16.166 25.755 -99.200 -91.000 PHE 139 1.000 -2.030 11.373 26.087 -99.200 -91.000 HIS 140 0.900 -10.237 11.311 26.898 -99.200 -91.000 TYR 148 0.840 3.475 5.894 21.211 -99.200 -91.000 PHE 151 1.000 5.198 2.956 15.810 -99.200 -91.000 HIS 152 0.900 1.441 -1.135 20.856 -99.200 -91.000 PHE 157 1.000 -2.590 -4.498 7.319 -99.200 -91.000 PHE 166 1.000 12.466 2.127 29.438 -99.200 -91.000 TYR 180 0.840 14.822 9.211 32.192 -99.200 -91.000 TYR 184 0.840 15.750 0.214 26.756 -99.200 -91.000 HIS 187 0.900 10.992 -3.020 29.340 -99.200 -91.000 PHE 192 1.000 14.194 -8.133 24.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3dA1 SER 12 HA -0.09 0.05 0.11 -0.75 4.49 3.82 2b3dA1 SER 12 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 2b3dA1 SER 12 HB3 -0.01 -0.09 0.16 -0.04 3.93 3.94 2b3dA1 SER 13 H 0.84 0.13 0.10 -0.55 8.46 8.98 2b3dA1 SER 13 HA -0.06 0.23 1.03 -0.75 4.49 4.94 2b3dA1 SER 13 HB2 -0.18 -0.04 -0.05 -0.04 3.95 3.64 2b3dA1 SER 13 HB3 -0.13 -0.04 0.10 -0.04 3.93 3.82 2b3dA1 ASN 14 H -0.35 0.19 0.25 -0.55 8.53 8.06 2b3dA1 ASN 14 HA -0.38 0.18 0.76 -0.75 4.76 4.56 2b3dA1 ASN 14 HB2 -1.12 0.00 0.30 -0.04 2.88 2.03 2b3dA1 ASN 14 HB3 -3.53 -0.03 -0.07 -0.04 2.79 -0.88 2b3dA1 ASN 14 HD21 -0.54 -0.10 0.04 -0.04 7.03 6.39 2b3dA1 ASN 14 HD22 -1.56 0.55 0.14 -0.04 7.74 6.83 2b3dA1 ILE 15 H 0.06 0.88 0.44 -0.55 8.25 9.08 2b3dA1 ILE 15 HA -0.16 0.25 1.18 -0.75 4.18 4.70 2b3dA1 ILE 15 HB -0.09 -0.04 0.00 -0.04 1.89 1.72 2b3dA1 ILE 15 HG12 -0.32 0.03 -0.24 -0.04 1.49 0.92 2b3dA1 ILE 15 HG13 -0.24 0.08 -0.50 -0.04 1.21 0.52 2b3dA1 ILE 15 HG23 -0.22 -0.03 -0.25 -0.04 0.93 0.39 2b3dA1 ILE 15 HD13 -0.67 -0.01 -0.16 -0.04 0.88 0.01 2b3dA1 LEU 16 H -0.07 0.71 0.38 -0.55 8.37 8.84 2b3dA1 LEU 16 HA 0.07 0.20 1.06 -0.75 4.35 4.93 2b3dA1 LEU 16 HB2 0.13 0.08 -0.01 -0.04 1.64 1.80 2b3dA1 LEU 16 HB3 -0.22 0.03 0.18 -0.04 1.64 1.59 2b3dA1 LEU 16 HG -0.28 -0.07 -0.46 -0.04 1.64 0.78 2b3dA1 LEU 16 HD13 -0.08 0.02 -0.14 -0.04 0.93 0.70 2b3dA1 LEU 16 HD23 -0.46 -0.01 -0.20 -0.04 0.89 0.18 2b3dA1 ILE 17 H -0.09 0.89 0.43 -0.55 8.25 8.92 2b3dA1 ILE 17 HA -0.18 0.21 1.09 -0.75 4.18 4.54 2b3dA1 ILE 17 HB -0.08 -0.03 0.18 -0.04 1.89 1.92 2b3dA1 ILE 17 HG12 -0.08 0.00 -0.11 -0.04 1.49 1.26 2b3dA1 ILE 17 HG13 -0.08 0.05 -0.24 -0.04 1.21 0.89 2b3dA1 ILE 17 HG23 -0.06 -0.04 -0.18 -0.04 0.93 0.61 2b3dA1 ILE 17 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 2b3dA1 ILE 18 H -0.34 0.80 0.36 -0.55 8.25 8.53 2b3dA1 ILE 18 HA -0.28 0.26 1.02 -0.75 4.18 4.42 2b3dA1 ILE 18 HB -0.68 -0.02 0.21 -0.04 1.89 1.36 2b3dA1 ILE 18 HG12 -0.51 0.01 -0.14 -0.04 1.49 0.81 2b3dA1 ILE 18 HG13 -0.63 0.03 -0.25 -0.04 1.21 0.32 2b3dA1 ILE 18 HG23 -0.49 -0.02 -0.14 -0.04 0.93 0.24 2b3dA1 ILE 18 HD13 -1.20 0.00 -0.12 -0.04 0.88 -0.48 2b3dA1 ASN 19 H -0.13 0.56 0.25 -0.55 8.53 8.67 2b3dA1 ASN 19 HA -0.07 0.14 0.79 -0.75 4.76 4.87 2b3dA1 ASN 19 HB2 -0.06 0.06 0.03 -0.04 2.88 2.87 2b3dA1 ASN 19 HB3 -0.06 0.00 0.15 -0.04 2.79 2.84 2b3dA1 ASN 19 HD21 -0.03 -0.07 -0.14 -0.04 7.03 6.74 2b3dA1 ASN 19 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 2b3dA1 GLY 20 H -0.07 1.03 0.45 -0.55 8.43 9.30 2b3dA1 GLY 20 HA2 -0.14 0.01 0.63 -0.51 4.01 4.00 2b3dA1 GLY 20 HA3 -0.14 0.03 0.46 -0.51 4.01 3.85 2b3dA1 ALA 21 H -0.10 0.04 -0.53 -0.55 8.40 7.27 2b3dA1 ALA 21 HA -0.13 -0.07 0.37 -0.75 4.34 3.77 2b3dA1 ALA 21 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 2b3dA1 LYS 22 H -0.05 0.01 0.07 -0.55 8.42 7.90 2b3dA1 LYS 22 HA 0.00 0.08 0.44 -0.75 4.32 4.08 2b3dA1 LYS 22 HB2 -0.26 0.18 -0.22 -0.04 1.87 1.54 2b3dA1 LYS 22 HB3 -0.38 -0.06 -0.03 -0.04 1.79 1.29 2b3dA1 LYS 22 HG2 0.30 0.03 -0.33 -0.04 1.46 1.42 2b3dA1 LYS 22 HG3 0.05 0.04 0.01 -0.04 1.46 1.52 2b3dA1 LYS 22 HD2 -0.31 0.01 -0.02 -0.04 1.69 1.33 2b3dA1 LYS 22 HD3 -0.36 -0.12 -0.05 -0.04 1.68 1.12 2b3dA1 LYS 22 HE2 -0.18 -0.06 -0.02 -0.04 2.99 2.68 2b3dA1 LYS 22 HE3 0.23 0.01 -0.06 -0.04 2.99 3.13 2b3dA1 LYS 23 H 0.12 0.18 0.02 -0.55 8.42 8.18 2b3dA1 LYS 23 HA 0.21 0.12 0.41 -0.75 4.32 4.31 2b3dA1 LYS 23 HB2 0.10 0.09 0.08 -0.04 1.87 2.10 2b3dA1 LYS 23 HB3 0.13 -0.00 0.15 -0.04 1.79 2.03 2b3dA1 LYS 23 HG2 0.14 -0.01 -0.27 -0.04 1.46 1.29 2b3dA1 LYS 23 HG3 0.11 -0.04 0.06 -0.04 1.46 1.55 2b3dA1 LYS 23 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 2b3dA1 LYS 23 HD3 0.09 0.01 0.00 -0.04 1.68 1.74 2b3dA1 LYS 23 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 2b3dA1 LYS 23 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.95 2b3dA1 PHE 24 H 0.29 0.90 0.31 -0.55 8.34 9.28 2b3dA1 PHE 24 HA 0.10 -0.02 0.46 -0.75 4.62 4.40 2b3dA1 PHE 24 HB2 0.26 0.22 0.07 -0.04 3.15 3.66 2b3dA1 PHE 24 HB3 0.38 -0.02 -0.22 -0.04 3.06 3.15 2b3dA1 PHE 24 HD2 -0.26 0.01 -0.03 -0.04 7.28 6.96 2b3dA1 PHE 24 HE2 -0.12 0.00 -0.01 -0.04 7.38 7.22 2b3dA1 PHE 24 HZ -0.03 0.01 -0.00 -0.04 7.32 7.26 2b3dA1 ALA 25 H -0.52 0.15 0.12 -0.55 8.40 7.62 2b3dA1 ALA 25 HA -0.34 0.00 0.42 -0.75 4.34 3.67 2b3dA1 ALA 25 HB3 -0.88 0.03 0.07 -0.04 1.41 0.59 2b3dA1 HIS 26 H 0.03 0.10 -0.02 -0.55 8.41 7.98 2b3dA1 HIS 26 HA -0.05 0.00 0.36 -0.75 4.63 4.19 2b3dA1 HIS 26 HB2 -0.14 0.46 0.47 -0.04 3.26 4.01 2b3dA1 HIS 26 HB3 -0.07 -0.08 0.10 -0.04 3.20 3.11 2b3dA1 HIS 26 HD2 -0.08 -0.04 0.00 -0.04 6.97 6.81 2b3dA1 HIS 26 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.65 2b3dA1 SER 27 H 0.09 0.76 -0.50 -0.55 8.46 8.26 2b3dA1 SER 27 HA 0.16 0.01 0.82 -0.75 4.49 4.73 2b3dA1 SER 27 HB2 0.48 0.28 0.26 -0.04 3.95 4.92 2b3dA1 SER 27 HB3 0.45 -0.06 0.10 -0.04 3.93 4.38 2b3dA1 ASN 28 H 0.11 0.07 0.21 -0.55 8.53 8.38 2b3dA1 ASN 28 HA 0.11 0.22 0.87 -0.75 4.76 5.21 2b3dA1 ASN 28 HB2 0.06 0.03 0.09 -0.04 2.88 3.02 2b3dA1 ASN 28 HB3 0.06 -0.04 0.03 -0.04 2.79 2.80 2b3dA1 ASN 28 HD21 0.04 0.05 -0.01 -0.04 7.03 7.08 2b3dA1 ASN 28 HD22 0.05 -0.02 0.02 -0.04 7.74 7.74 2b3dA1 GLY 29 H 0.11 0.06 0.04 -0.55 8.43 8.09 2b3dA1 GLY 29 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2b3dA1 GLY 29 HA3 0.04 0.17 0.26 -0.51 4.01 3.97 2b3dA1 GLN 30 H 0.05 0.07 -0.42 -0.55 8.47 7.62 2b3dA1 GLN 30 HA 0.03 0.19 0.40 -0.75 4.36 4.22 2b3dA1 GLN 30 HB2 0.04 0.07 0.02 -0.04 2.15 2.24 2b3dA1 GLN 30 HB3 0.04 -0.02 0.01 -0.04 2.02 2.02 2b3dA1 GLN 30 HG2 0.03 -0.05 -0.04 -0.04 2.40 2.31 2b3dA1 GLN 30 HG3 0.03 0.07 0.00 -0.04 2.39 2.45 2b3dA1 GLN 30 HE21 0.03 0.06 -0.03 -0.04 6.97 6.98 2b3dA1 GLN 30 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 2b3dA1 LEU 31 H 0.05 0.07 -0.07 -0.55 8.37 7.86 2b3dA1 LEU 31 HA 0.06 0.14 0.38 -0.75 4.35 4.18 2b3dA1 LEU 31 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 2b3dA1 LEU 31 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2b3dA1 LEU 31 HG 0.01 0.00 -0.26 -0.04 1.64 1.35 2b3dA1 LEU 31 HD13 0.17 0.01 0.00 -0.04 0.93 1.07 2b3dA1 LEU 31 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 2b3dA1 ASN 32 H 0.01 0.03 -0.35 -0.55 8.53 7.67 2b3dA1 ASN 32 HA -0.02 0.11 0.35 -0.75 4.76 4.45 2b3dA1 ASN 32 HB2 -0.04 -0.03 -0.00 -0.04 2.88 2.77 2b3dA1 ASN 32 HB3 -0.05 0.04 -0.14 -0.04 2.79 2.61 2b3dA1 ASN 32 HD21 -0.05 0.05 -0.21 -0.04 7.03 6.79 2b3dA1 ASN 32 HD22 -0.02 -0.13 -0.07 -0.04 7.74 7.47 2b3dA1 ASP 33 H 0.01 0.37 -0.26 -0.55 8.40 7.97 2b3dA1 ASP 33 HA -0.00 0.05 0.43 -0.75 4.63 4.35 2b3dA1 ASP 33 HB2 0.02 0.07 0.17 -0.04 2.71 2.93 2b3dA1 ASP 33 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 2b3dA1 THR 34 H 0.03 0.52 -0.19 -0.55 8.28 8.09 2b3dA1 THR 34 HA 0.03 0.07 0.37 -0.75 4.39 4.10 2b3dA1 THR 34 HB 0.06 0.10 0.19 -0.04 4.32 4.63 2b3dA1 THR 34 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.10 2b3dA1 LEU 35 H 0.04 0.63 -0.06 -0.55 8.37 8.43 2b3dA1 LEU 35 HA 0.13 0.00 0.34 -0.75 4.35 4.07 2b3dA1 LEU 35 HB2 -0.03 0.03 0.02 -0.04 1.64 1.62 2b3dA1 LEU 35 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.43 2b3dA1 LEU 35 HG 0.05 0.15 0.02 -0.04 1.64 1.81 2b3dA1 LEU 35 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2b3dA1 LEU 35 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.81 2b3dA1 THR 36 H 0.02 0.44 -0.48 -0.55 8.28 7.72 2b3dA1 THR 36 HA 0.04 0.03 0.40 -0.75 4.39 4.11 2b3dA1 THR 36 HB 0.00 0.15 0.17 -0.04 4.32 4.61 2b3dA1 THR 36 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2b3dA1 GLU 37 H 0.03 0.55 -0.15 -0.55 8.60 8.48 2b3dA1 GLU 37 HA 0.00 0.02 0.39 -0.75 4.29 3.95 2b3dA1 GLU 37 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 2b3dA1 GLU 37 HB3 0.02 0.10 0.14 -0.04 1.99 2.21 2b3dA1 GLU 37 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 2b3dA1 GLU 37 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2b3dA1 VAL 38 H 0.07 0.44 -0.20 -0.55 8.24 8.00 2b3dA1 VAL 38 HA 0.01 0.02 0.38 -0.75 4.13 3.79 2b3dA1 VAL 38 HB 0.19 0.08 0.11 -0.04 2.12 2.45 2b3dA1 VAL 38 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.79 2b3dA1 VAL 38 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2b3dA1 ALA 39 H 0.09 0.53 -0.24 -0.55 8.40 8.23 2b3dA1 ALA 39 HA -0.20 0.02 0.39 -0.75 4.34 3.80 2b3dA1 ALA 39 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2b3dA1 ASP 40 H -0.01 0.63 -0.09 -0.55 8.40 8.37 2b3dA1 ASP 40 HA -0.04 0.02 0.28 -0.75 4.63 4.14 2b3dA1 ASP 40 HB2 -0.02 0.00 0.05 -0.04 2.71 2.70 2b3dA1 ASP 40 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 2b3dA1 GLY 41 H -0.02 0.46 -0.26 -0.55 8.43 8.07 2b3dA1 GLY 41 HA2 -0.02 0.06 0.49 -0.51 4.01 4.03 2b3dA1 GLY 41 HA3 -0.02 0.01 0.28 -0.51 4.01 3.78 2b3dA1 THR 42 H -0.06 0.54 -0.03 -0.55 8.28 8.19 2b3dA1 THR 42 HA -0.04 0.00 0.35 -0.75 4.39 3.95 2b3dA1 THR 42 HB -0.14 0.02 0.12 -0.04 4.32 4.29 2b3dA1 THR 42 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 2b3dA1 LEU 43 H -0.09 0.69 -0.12 -0.55 8.37 8.31 2b3dA1 LEU 43 HA 0.01 0.06 0.32 -0.75 4.35 3.98 2b3dA1 LEU 43 HB2 -0.10 0.09 -0.00 -0.04 1.64 1.59 2b3dA1 LEU 43 HB3 -0.09 -0.01 -0.14 -0.04 1.64 1.35 2b3dA1 LEU 43 HG -0.23 -0.00 0.02 -0.04 1.64 1.38 2b3dA1 LEU 43 HD13 -0.37 -0.03 -0.17 -0.04 0.93 0.31 2b3dA1 LEU 43 HD23 -0.50 0.00 -0.09 -0.04 0.89 0.26 2b3dA1 ARG 44 H -0.02 0.40 -0.22 -0.55 8.46 8.07 2b3dA1 ARG 44 HA 0.01 0.40 0.55 -0.75 4.34 4.55 2b3dA1 ARG 44 HB2 -0.01 0.04 0.18 -0.04 1.90 2.06 2b3dA1 ARG 44 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.76 2b3dA1 ARG 44 HG2 0.02 0.04 0.14 -0.04 1.67 1.83 2b3dA1 ARG 44 HG3 -0.01 0.24 0.18 -0.04 1.67 2.04 2b3dA1 ARG 44 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2b3dA1 ARG 44 HD3 0.00 -0.05 0.06 -0.04 3.22 3.20 2b3dA1 ASP 45 H -0.02 0.49 -0.26 -0.55 8.40 8.06 2b3dA1 ASP 45 HA -0.03 0.00 0.48 -0.75 4.63 4.33 2b3dA1 ASP 45 HB2 -0.02 0.14 0.15 -0.04 2.71 2.94 2b3dA1 ASP 45 HB3 -0.02 -0.08 0.08 -0.04 2.70 2.64 2b3dA1 LEU 46 H -0.03 0.28 -0.63 -0.55 8.37 7.45 2b3dA1 LEU 46 HA -0.06 0.09 0.76 -0.75 4.35 4.38 2b3dA1 LEU 46 HB2 0.07 0.04 0.10 -0.04 1.64 1.82 2b3dA1 LEU 46 HB3 -0.01 0.12 0.15 -0.04 1.64 1.85 2b3dA1 LEU 46 HG 0.00 0.08 -0.13 -0.04 1.64 1.55 2b3dA1 LEU 46 HD13 0.10 -0.05 -0.33 -0.04 0.93 0.61 2b3dA1 LEU 46 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2b3dA1 GLY 47 H -0.09 0.33 -0.45 -0.55 8.43 7.67 2b3dA1 GLY 47 HA2 -0.10 -0.04 0.30 -0.51 4.01 3.66 2b3dA1 GLY 47 HA3 -0.19 0.08 0.50 -0.51 4.01 3.88 2b3dA1 HIS 48 H -0.13 0.38 -0.15 -0.55 8.41 7.97 2b3dA1 HIS 48 HA -0.03 0.11 0.79 -0.75 4.63 4.75 2b3dA1 HIS 48 HB2 -0.09 -0.07 -0.14 -0.04 3.26 2.93 2b3dA1 HIS 48 HB3 -0.08 0.11 -0.03 -0.04 3.20 3.16 2b3dA1 HIS 48 HD2 -0.05 -0.09 -0.00 -0.04 6.97 6.78 2b3dA1 HIS 48 HE1 0.03 0.06 0.03 -0.04 7.75 7.84 2b3dA1 ASP 49 H 0.09 0.47 0.21 -0.55 8.40 8.63 2b3dA1 ASP 49 HA 0.11 0.07 0.73 -0.75 4.63 4.78 2b3dA1 ASP 49 HB2 0.13 0.05 0.03 -0.04 2.71 2.88 2b3dA1 ASP 49 HB3 0.23 -0.02 0.11 -0.04 2.70 2.99 2b3dA1 VAL 50 H 0.10 0.16 0.18 -0.55 8.24 8.14 2b3dA1 VAL 50 HA 0.21 0.34 1.23 -0.75 4.13 5.15 2b3dA1 VAL 50 HB 0.01 -0.04 0.07 -0.04 2.12 2.13 2b3dA1 VAL 50 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.66 2b3dA1 VAL 50 HG23 -0.01 0.04 -0.27 -0.04 0.95 0.67 2b3dA1 ARG 51 H 0.13 0.85 0.48 -0.55 8.46 9.36 2b3dA1 ARG 51 HA -0.14 0.14 0.95 -0.75 4.34 4.53 2b3dA1 ARG 51 HB2 -0.23 0.02 0.11 -0.04 1.90 1.76 2b3dA1 ARG 51 HB3 -0.29 -0.03 -0.00 -0.04 1.80 1.43 2b3dA1 ARG 51 HG2 -0.53 0.03 -0.06 -0.04 1.67 1.07 2b3dA1 ARG 51 HG3 -1.38 0.02 -0.23 -0.04 1.67 0.05 2b3dA1 ARG 51 HD2 -1.16 0.02 -0.06 -0.04 3.22 1.97 2b3dA1 ARG 51 HD3 -0.62 -0.04 -0.04 -0.04 3.22 2.48 2b3dA1 ILE 52 H -0.09 0.22 0.19 -0.55 8.25 8.01 2b3dA1 ILE 52 HA -0.09 0.34 1.21 -0.75 4.18 4.89 2b3dA1 ILE 52 HB -0.05 -0.02 0.06 -0.04 1.89 1.84 2b3dA1 ILE 52 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 2b3dA1 ILE 52 HG13 -0.05 -0.04 -0.45 -0.04 1.21 0.64 2b3dA1 ILE 52 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2b3dA1 ILE 52 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2b3dA1 VAL 53 H -0.10 0.67 0.39 -0.55 8.24 8.64 2b3dA1 VAL 53 HA -0.02 0.13 0.79 -0.75 4.13 4.27 2b3dA1 VAL 53 HB -0.01 0.06 -0.17 -0.04 2.12 1.96 2b3dA1 VAL 53 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.74 2b3dA1 VAL 53 HG23 0.12 0.01 -0.13 -0.04 0.95 0.90 2b3dA1 ARG 54 H 0.01 0.18 0.08 -0.55 8.46 8.19 2b3dA1 ARG 54 HA -0.05 0.20 0.86 -0.75 4.34 4.59 2b3dA1 ARG 54 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 2b3dA1 ARG 54 HB3 -0.02 0.03 -0.07 -0.04 1.80 1.70 2b3dA1 ARG 54 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2b3dA1 ARG 54 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.54 2b3dA1 ARG 54 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.14 2b3dA1 ARG 54 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2b3dA1 ALA 55 H -0.09 0.45 0.12 -0.55 8.40 8.34 2b3dA1 ALA 55 HA 0.12 0.06 0.32 -0.75 4.34 4.09 2b3dA1 ALA 55 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 2b3dA1 ASP 56 H -0.07 0.14 -0.19 -0.55 8.40 7.73 2b3dA1 ASP 56 HA -0.12 0.08 0.43 -0.75 4.63 4.26 2b3dA1 ASP 56 HB2 -0.21 -0.03 0.07 -0.04 2.71 2.49 2b3dA1 ASP 56 HB3 -0.08 0.05 0.14 -0.04 2.70 2.76 2b3dA1 SER 57 H 0.14 0.75 -0.14 -0.55 8.46 8.66 2b3dA1 SER 57 HA 0.01 0.13 0.73 -0.75 4.49 4.61 2b3dA1 SER 57 HB2 0.04 -0.10 0.07 -0.04 3.95 3.92 2b3dA1 SER 57 HB3 0.06 -0.03 -0.20 -0.04 3.93 3.71 2b3dA1 ASP 58 H -0.02 0.15 0.04 -0.55 8.40 8.03 2b3dA1 ASP 58 HA -0.26 0.19 0.76 -0.75 4.63 4.57 2b3dA1 ASP 58 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.69 2b3dA1 ASP 58 HB3 -0.04 -0.02 0.22 -0.04 2.70 2.83 2b3dA1 TYR 59 H -0.45 0.35 -0.35 -0.55 8.29 7.28 2b3dA1 TYR 59 HA 0.04 0.04 0.37 -0.75 4.56 4.26 2b3dA1 TYR 59 HB2 0.07 -0.01 -0.10 -0.04 3.06 2.99 2b3dA1 TYR 59 HB3 0.11 0.03 -0.03 -0.04 2.98 3.06 2b3dA1 TYR 59 HD2 0.07 -0.02 -0.24 -0.04 7.15 6.92 2b3dA1 TYR 59 HE2 0.05 0.08 0.06 -0.04 6.85 7.00 2b3dA1 ASP 60 H 0.17 0.17 0.10 -0.55 8.40 8.28 2b3dA1 ASP 60 HA 0.08 0.18 0.75 -0.75 4.63 4.88 2b3dA1 ASP 60 HB2 0.05 0.12 0.10 -0.04 2.71 2.94 2b3dA1 ASP 60 HB3 0.07 -0.03 0.20 -0.04 2.70 2.89 2b3dA1 VAL 61 H 0.13 0.28 0.08 -0.55 8.24 8.18 2b3dA1 VAL 61 HA 0.05 0.06 0.25 -0.75 4.13 3.74 2b3dA1 VAL 61 HB 0.12 0.05 0.08 -0.04 2.12 2.32 2b3dA1 VAL 61 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 2b3dA1 VAL 61 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 2b3dA1 LYS 62 H 0.05 0.10 -0.13 -0.55 8.42 7.88 2b3dA1 LYS 62 HA 0.03 0.16 0.40 -0.75 4.32 4.16 2b3dA1 LYS 62 HB2 0.03 -0.07 0.06 -0.04 1.87 1.85 2b3dA1 LYS 62 HB3 0.03 0.07 -0.02 -0.04 1.79 1.83 2b3dA1 LYS 62 HG2 0.02 0.11 0.03 -0.04 1.46 1.58 2b3dA1 LYS 62 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 2b3dA1 LYS 62 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2b3dA1 LYS 62 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 2b3dA1 LYS 62 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 2b3dA1 LYS 62 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2b3dA1 ALA 63 H 0.05 0.07 -0.25 -0.55 8.40 7.73 2b3dA1 ALA 63 HA 0.03 0.09 0.41 -0.75 4.34 4.12 2b3dA1 ALA 63 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2b3dA1 GLU 64 H 0.05 0.40 -0.33 -0.55 8.60 8.17 2b3dA1 GLU 64 HA 0.13 0.03 0.42 -0.75 4.29 4.12 2b3dA1 GLU 64 HB2 -0.09 0.16 0.12 -0.04 2.09 2.24 2b3dA1 GLU 64 HB3 -0.05 -0.01 -0.06 -0.04 1.99 1.82 2b3dA1 GLU 64 HG2 0.06 0.05 -0.18 -0.04 2.34 2.23 2b3dA1 GLU 64 HG3 -0.38 -0.02 -0.12 -0.04 2.34 1.78 2b3dA1 VAL 65 H 0.04 0.48 -0.10 -0.55 8.24 8.12 2b3dA1 VAL 65 HA 0.06 0.03 0.36 -0.75 4.13 3.82 2b3dA1 VAL 65 HB 0.04 0.13 0.15 -0.04 2.12 2.40 2b3dA1 VAL 65 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 2b3dA1 VAL 65 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 2b3dA1 GLN 66 H 0.08 0.39 -0.29 -0.55 8.47 8.10 2b3dA1 GLN 66 HA 0.11 0.05 0.39 -0.75 4.36 4.15 2b3dA1 GLN 66 HB2 0.05 0.13 0.12 -0.04 2.15 2.40 2b3dA1 GLN 66 HB3 0.06 -0.03 0.00 -0.04 2.02 2.02 2b3dA1 GLN 66 HG2 0.05 0.16 0.03 -0.04 2.40 2.59 2b3dA1 GLN 66 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.29 2b3dA1 GLN 66 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 2b3dA1 GLN 66 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 2b3dA1 ASN 67 H 0.15 0.32 -0.44 -0.55 8.53 8.01 2b3dA1 ASN 67 HA 0.10 0.01 0.41 -0.75 4.76 4.52 2b3dA1 ASN 67 HB2 0.19 0.24 0.17 -0.04 2.88 3.44 2b3dA1 ASN 67 HB3 0.04 -0.07 -0.06 -0.04 2.79 2.65 2b3dA1 ASN 67 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.80 2b3dA1 ASN 67 HD22 0.09 -0.04 -0.05 -0.04 7.74 7.69 2b3dA1 PHE 68 H 0.43 0.37 -0.23 -0.55 8.34 8.36 2b3dA1 PHE 68 HA 0.10 0.00 0.40 -0.75 4.62 4.37 2b3dA1 PHE 68 HB2 0.05 0.10 0.15 -0.04 3.15 3.42 2b3dA1 PHE 68 HB3 0.02 0.05 -0.07 -0.04 3.06 3.02 2b3dA1 PHE 68 HD2 0.05 0.17 -0.05 -0.04 7.28 7.41 2b3dA1 PHE 68 HE2 0.31 -0.04 -0.11 -0.04 7.38 7.50 2b3dA1 PHE 68 HZ 0.44 -0.08 -0.11 -0.04 7.32 7.53 2b3dA1 LEU 69 H 0.22 0.35 -0.15 -0.55 8.37 8.24 2b3dA1 LEU 69 HA 0.11 0.10 0.40 -0.75 4.35 4.20 2b3dA1 LEU 69 HB2 0.14 0.02 0.09 -0.04 1.64 1.85 2b3dA1 LEU 69 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 2b3dA1 LEU 69 HG 0.12 0.14 -0.01 -0.04 1.64 1.84 2b3dA1 LEU 69 HD13 0.06 -0.05 -0.07 -0.04 0.93 0.83 2b3dA1 LEU 69 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2b3dA1 TRP 70 H 0.32 0.33 -0.35 -0.55 7.97 7.72 2b3dA1 TRP 70 HA 0.00 0.01 0.41 -0.75 4.62 4.29 2b3dA1 TRP 70 HB2 0.00 -0.06 0.07 -0.04 3.23 3.20 2b3dA1 TRP 70 HB3 -0.01 0.09 0.15 -0.04 3.23 3.41 2b3dA1 TRP 70 HD1 -0.00 -0.02 -0.00 -0.04 7.22 7.15 2b3dA1 TRP 70 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.07 2b3dA1 TRP 70 HE3 -0.08 0.24 -0.17 -0.04 7.59 7.54 2b3dA1 TRP 70 HZ2 -0.03 -0.02 -0.13 -0.04 7.44 7.22 2b3dA1 TRP 70 HZ3 -0.11 -0.03 -0.55 -0.04 7.13 6.40 2b3dA1 TRP 70 HH2 -0.06 0.08 -0.17 -0.04 7.19 7.00 2b3dA1 ALA 71 H 0.19 0.36 -0.24 -0.55 8.40 8.17 2b3dA1 ALA 71 HA -0.69 -0.06 0.39 -0.75 4.34 3.23 2b3dA1 ALA 71 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 2b3dA1 ASP 72 H -0.38 0.48 0.41 -0.55 8.40 8.36 2b3dA1 ASP 72 HA -0.13 0.19 0.78 -0.75 4.63 4.72 2b3dA1 ASP 72 HB2 -0.20 0.02 0.23 -0.04 2.71 2.73 2b3dA1 ASP 72 HB3 -0.11 0.00 0.14 -0.04 2.70 2.69 2b3dA1 VAL 73 H -0.18 0.25 0.32 -0.55 8.24 8.09 2b3dA1 VAL 73 HA 0.02 0.41 0.95 -0.75 4.13 4.75 2b3dA1 VAL 73 HB -0.09 -0.06 0.01 -0.04 2.12 1.94 2b3dA1 VAL 73 HG13 0.15 -0.03 -0.35 -0.04 0.97 0.69 2b3dA1 VAL 73 HG23 0.05 -0.00 -0.24 -0.04 0.95 0.72 2b3dA1 VAL 74 H 0.08 0.64 0.38 -0.55 8.24 8.79 2b3dA1 VAL 74 HA -0.23 0.23 1.12 -0.75 4.13 4.49 2b3dA1 VAL 74 HB 0.11 -0.02 0.15 -0.04 2.12 2.32 2b3dA1 VAL 74 HG13 -0.75 -0.03 -0.17 -0.04 0.97 -0.02 2b3dA1 VAL 74 HG23 -0.43 0.02 -0.15 -0.04 0.95 0.35 2b3dA1 ILE 75 H -0.23 0.78 0.37 -0.55 8.25 8.62 2b3dA1 ILE 75 HA 0.09 0.24 1.07 -0.75 4.18 4.82 2b3dA1 ILE 75 HB -0.09 -0.02 0.09 -0.04 1.89 1.83 2b3dA1 ILE 75 HG12 0.12 0.03 -0.16 -0.04 1.49 1.43 2b3dA1 ILE 75 HG13 -0.06 0.01 -0.33 -0.04 1.21 0.79 2b3dA1 ILE 75 HG23 0.09 -0.03 -0.29 -0.04 0.93 0.66 2b3dA1 ILE 75 HD13 -0.16 0.00 -0.16 -0.04 0.88 0.52 2b3dA1 TRP 76 H 0.34 0.77 0.35 -0.55 7.97 8.88 2b3dA1 TRP 76 HA 0.01 0.19 0.95 -0.75 4.62 5.01 2b3dA1 TRP 76 HB2 0.04 -0.07 0.23 -0.04 3.23 3.39 2b3dA1 TRP 76 HB3 0.01 -0.03 0.02 -0.04 3.23 3.18 2b3dA1 TRP 76 HD1 0.37 0.06 -0.11 -0.04 7.22 7.50 2b3dA1 TRP 76 HE1 0.30 0.07 -0.11 -0.04 10.20 10.42 2b3dA1 TRP 76 HE3 0.13 -0.03 -0.04 -0.04 7.59 7.61 2b3dA1 TRP 76 HZ2 0.67 0.07 -0.10 -0.04 7.44 8.04 2b3dA1 TRP 76 HZ3 -0.01 -0.03 -0.05 -0.04 7.13 6.99 2b3dA1 TRP 76 HH2 0.43 -0.01 -0.11 -0.04 7.19 7.46 2b3dA1 GLN 77 H 0.01 0.51 0.23 -0.55 8.47 8.67 2b3dA1 GLN 77 HA -0.01 0.26 0.84 -0.75 4.36 4.70 2b3dA1 GLN 77 HB2 -0.00 0.05 -0.02 -0.04 2.15 2.13 2b3dA1 GLN 77 HB3 -0.03 -0.08 0.17 -0.04 2.02 2.04 2b3dA1 GLN 77 HG2 -0.03 0.06 -0.06 -0.04 2.40 2.33 2b3dA1 GLN 77 HG3 -0.05 -0.14 -0.20 -0.04 2.39 1.96 2b3dA1 GLN 77 HE21 -0.14 -0.02 -0.28 -0.04 6.97 6.50 2b3dA1 GLN 77 HE22 -0.08 -0.12 -0.19 -0.04 7.69 7.26 2b3dA1 MET 78 H -0.06 0.71 0.38 -0.55 8.47 8.95 2b3dA1 MET 78 HA -0.11 -0.02 0.58 -0.75 4.52 4.21 2b3dA1 MET 78 HB2 -0.16 0.09 0.09 -0.04 2.15 2.13 2b3dA1 MET 78 HB3 -0.04 0.06 -0.26 -0.04 2.03 1.74 2b3dA1 MET 78 HG2 -0.10 0.09 -0.19 -0.04 2.63 2.39 2b3dA1 MET 78 HG3 -0.09 -0.03 -0.28 -0.04 2.56 2.12 2b3dA1 MET 78 HE3 -1.13 0.00 -0.09 -0.04 2.10 0.85 2b3dA1 PRO 79 HA -0.03 0.10 0.82 -0.51 4.44 4.82 2b3dA1 PRO 79 HB2 0.03 0.12 0.03 -0.04 2.28 2.41 2b3dA1 PRO 79 HB3 -0.04 -0.14 0.08 -0.04 2.02 1.88 2b3dA1 PRO 79 HG2 -0.77 0.08 0.04 -0.04 2.03 1.34 2b3dA1 PRO 79 HG3 -0.37 -0.02 0.07 -0.04 2.03 1.66 2b3dA1 PRO 79 HD2 -0.33 0.20 0.20 -0.04 3.68 3.71 2b3dA1 PRO 79 HD3 -0.19 -0.02 -0.00 -0.04 3.65 3.40 2b3dA1 GLY 80 H -0.30 0.62 0.40 -0.55 8.43 8.60 2b3dA1 GLY 80 HA2 -0.18 0.19 0.50 -0.51 4.01 4.01 2b3dA1 GLY 80 HA3 -1.83 -0.09 0.31 -0.51 4.01 1.88 2b3dA1 TRP 81 H 0.02 1.08 0.24 -0.55 7.97 8.76 2b3dA1 TRP 81 HA -0.33 0.06 0.84 -0.75 4.62 4.43 2b3dA1 TRP 81 HB2 -0.02 0.13 -0.01 -0.04 3.23 3.29 2b3dA1 TRP 81 HB3 0.09 -0.02 -0.04 -0.04 3.23 3.21 2b3dA1 TRP 81 HD1 -0.18 0.24 -0.33 -0.04 7.22 6.90 2b3dA1 TRP 81 HE1 -0.00 -0.09 0.02 -0.04 10.20 10.09 2b3dA1 TRP 81 HE3 0.16 -0.10 0.08 -0.04 7.59 7.69 2b3dA1 TRP 81 HZ2 0.15 0.16 0.02 -0.04 7.44 7.73 2b3dA1 TRP 81 HZ3 0.02 -0.05 0.02 -0.04 7.13 7.07 2b3dA1 TRP 81 HH2 0.02 0.03 -0.12 -0.04 7.19 7.07 2b3dA1 TRP 82 H -0.65 0.14 0.06 -0.55 7.97 6.97 2b3dA1 TRP 82 HA -0.01 0.01 0.34 -0.75 4.62 4.21 2b3dA1 TRP 82 HB2 0.08 0.12 -0.15 -0.04 3.23 3.24 2b3dA1 TRP 82 HB3 0.05 0.05 0.17 -0.04 3.23 3.46 2b3dA1 TRP 82 HD1 -0.04 -0.00 -0.08 -0.04 7.22 7.06 2b3dA1 TRP 82 HE1 -0.11 0.02 0.01 -0.04 10.20 10.07 2b3dA1 TRP 82 HE3 0.03 0.03 0.01 -0.04 7.59 7.63 2b3dA1 TRP 82 HZ2 -0.08 0.01 0.02 -0.04 7.44 7.35 2b3dA1 TRP 82 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2b3dA1 TRP 82 HH2 -0.04 0.01 0.02 -0.04 7.19 7.13 2b3dA1 MET 83 H -0.20 -0.01 -0.16 -0.55 8.47 7.56 2b3dA1 MET 83 HA 0.22 -0.08 0.21 -0.75 4.52 4.12 2b3dA1 MET 83 HB2 0.24 0.24 0.04 -0.04 2.15 2.63 2b3dA1 MET 83 HB3 0.36 0.02 0.14 -0.04 2.03 2.51 2b3dA1 MET 83 HG2 0.39 -0.08 -0.44 -0.04 2.63 2.47 2b3dA1 MET 83 HG3 0.42 0.07 -0.09 -0.04 2.56 2.91 2b3dA1 MET 83 HE3 0.27 -0.01 -0.02 -0.04 2.10 2.30 2b3dA1 GLY 84 H 0.02 0.23 -0.66 -0.55 8.43 7.47 2b3dA1 GLY 84 HA2 -0.13 0.05 0.39 -0.51 4.01 3.81 2b3dA1 GLY 84 HA3 -0.01 0.11 0.30 -0.51 4.01 3.90 2b3dA1 ALA 85 H 0.06 0.12 0.09 -0.55 8.40 8.12 2b3dA1 ALA 85 HA -0.03 0.14 0.44 -0.75 4.34 4.14 2b3dA1 ALA 85 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2b3dA1 PRO 86 HA 0.30 0.11 0.50 -0.51 4.44 4.85 2b3dA1 PRO 86 HB2 -0.62 -0.13 0.09 -0.04 2.28 1.59 2b3dA1 PRO 86 HB3 -1.45 0.04 0.13 -0.04 2.02 0.70 2b3dA1 PRO 86 HG2 -1.01 0.12 0.16 -0.04 2.03 1.26 2b3dA1 PRO 86 HG3 -1.46 0.07 0.09 -0.04 2.03 0.69 2b3dA1 PRO 86 HD2 -0.27 0.01 0.26 -0.04 3.68 3.64 2b3dA1 PRO 86 HD3 -0.24 0.39 0.31 -0.04 3.65 4.06 2b3dA1 TRP 87 H 0.54 0.20 0.17 -0.55 7.97 8.33 2b3dA1 TRP 87 HA 0.09 0.13 0.34 -0.75 4.62 4.42 2b3dA1 TRP 87 HB2 0.07 0.05 0.07 -0.04 3.23 3.37 2b3dA1 TRP 87 HB3 0.13 0.07 0.14 -0.04 3.23 3.52 2b3dA1 TRP 87 HD1 0.26 0.01 0.07 -0.04 7.22 7.52 2b3dA1 TRP 87 HE1 -0.03 0.04 -0.01 -0.04 10.20 10.16 2b3dA1 TRP 87 HE3 0.05 -0.03 -0.28 -0.04 7.59 7.29 2b3dA1 TRP 87 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 2b3dA1 TRP 87 HZ3 0.04 0.04 -0.07 -0.04 7.13 7.10 2b3dA1 TRP 87 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 2b3dA1 THR 88 H -1.01 0.10 -0.28 -0.55 8.28 6.54 2b3dA1 THR 88 HA -0.56 0.12 0.38 -0.75 4.39 3.58 2b3dA1 THR 88 HB -0.41 0.05 -0.21 -0.04 4.32 3.71 2b3dA1 THR 88 HG23 -1.68 0.02 -0.02 -0.04 1.22 -0.50 2b3dA1 VAL 89 H -0.18 0.36 -0.35 -0.55 8.24 7.51 2b3dA1 VAL 89 HA 0.07 0.07 0.52 -0.75 4.13 4.05 2b3dA1 VAL 89 HB -0.01 0.15 0.05 -0.04 2.12 2.26 2b3dA1 VAL 89 HG13 0.23 0.00 -0.12 -0.04 0.97 1.04 2b3dA1 VAL 89 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.83 2b3dA1 LYS 90 H 0.07 0.42 -0.15 -0.55 8.42 8.21 2b3dA1 LYS 90 HA 0.01 0.06 0.44 -0.75 4.32 4.07 2b3dA1 LYS 90 HB2 0.11 0.06 0.00 -0.04 1.87 2.00 2b3dA1 LYS 90 HB3 0.16 0.09 0.10 -0.04 1.79 2.10 2b3dA1 LYS 90 HG2 0.07 0.03 -0.02 -0.04 1.46 1.49 2b3dA1 LYS 90 HG3 0.05 -0.01 -0.11 -0.04 1.46 1.35 2b3dA1 LYS 90 HD2 -0.10 -0.09 0.12 -0.04 1.69 1.57 2b3dA1 LYS 90 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2b3dA1 LYS 90 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.82 2b3dA1 LYS 90 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 2b3dA1 LYS 91 H 0.15 0.53 -0.20 -0.55 8.42 8.35 2b3dA1 LYS 91 HA 0.14 0.03 0.36 -0.75 4.32 4.10 2b3dA1 LYS 91 HB2 0.35 0.03 0.07 -0.04 1.87 2.29 2b3dA1 LYS 91 HB3 0.21 0.10 0.07 -0.04 1.79 2.14 2b3dA1 LYS 91 HG2 0.26 0.00 -0.13 -0.04 1.46 1.54 2b3dA1 LYS 91 HG3 0.20 -0.02 0.02 -0.04 1.46 1.61 2b3dA1 LYS 91 HD2 0.45 -0.03 -0.03 -0.04 1.69 2.04 2b3dA1 LYS 91 HD3 0.28 0.03 -0.03 -0.04 1.68 1.92 2b3dA1 LYS 91 HE2 0.15 -0.01 -0.02 -0.04 2.99 3.07 2b3dA1 LYS 91 HE3 0.18 -0.01 -0.02 -0.04 2.99 3.10 2b3dA1 TYR 92 H 0.23 0.28 -0.44 -0.55 8.29 7.81 2b3dA1 TYR 92 HA -0.07 0.03 0.42 -0.75 4.56 4.20 2b3dA1 TYR 92 HB2 0.01 0.09 0.17 -0.04 3.06 3.29 2b3dA1 TYR 92 HB3 0.11 0.16 0.15 -0.04 2.98 3.36 2b3dA1 TYR 92 HD2 -0.15 0.06 -0.20 -0.04 7.15 6.82 2b3dA1 TYR 92 HE2 0.12 0.01 -0.13 -0.04 6.85 6.81 2b3dA1 ILE 93 H 0.10 0.39 -0.32 -0.55 8.25 7.87 2b3dA1 ILE 93 HA -0.32 -0.00 0.44 -0.75 4.18 3.55 2b3dA1 ILE 93 HB -0.28 0.12 0.21 -0.04 1.89 1.89 2b3dA1 ILE 93 HG12 -1.04 -0.00 -0.02 -0.04 1.49 0.39 2b3dA1 ILE 93 HG13 -0.11 0.04 0.01 -0.04 1.21 1.11 2b3dA1 ILE 93 HG23 -0.90 -0.00 -0.15 -0.04 0.93 -0.17 2b3dA1 ILE 93 HD13 -1.14 -0.01 -0.04 -0.04 0.88 -0.35 2b3dA1 ASP 94 H -0.07 0.75 0.06 -0.55 8.40 8.60 2b3dA1 ASP 94 HA -0.07 0.01 0.32 -0.75 4.63 4.13 2b3dA1 ASP 94 HB2 0.03 0.01 0.09 -0.04 2.71 2.79 2b3dA1 ASP 94 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2b3dA1 ASP 95 H 0.01 0.48 -0.50 -0.55 8.40 7.83 2b3dA1 ASP 95 HA 0.05 0.07 0.62 -0.75 4.63 4.61 2b3dA1 ASP 95 HB2 0.07 0.11 0.19 -0.04 2.71 3.04 2b3dA1 ASP 95 HB3 0.14 -0.11 -0.03 -0.04 2.70 2.66 2b3dA1 VAL 96 H -0.18 0.78 0.10 -0.55 8.24 8.39 2b3dA1 VAL 96 HA -0.08 0.03 0.54 -0.75 4.13 3.86 2b3dA1 VAL 96 HB -0.26 0.08 0.11 -0.04 2.12 2.01 2b3dA1 VAL 96 HG13 -0.18 0.00 -0.24 -0.04 0.97 0.50 2b3dA1 VAL 96 HG23 -0.94 -0.02 0.03 -0.04 0.95 -0.01 2b3dA1 PHE 97 H 0.23 0.46 0.13 -0.55 8.34 8.61 2b3dA1 PHE 97 HA -0.12 0.06 0.37 -0.75 4.62 4.17 2b3dA1 PHE 97 HB2 -0.11 0.15 0.06 -0.04 3.15 3.20 2b3dA1 PHE 97 HB3 -0.14 0.01 -0.10 -0.04 3.06 2.80 2b3dA1 PHE 97 HD2 -0.19 -0.04 -0.04 -0.04 7.28 6.97 2b3dA1 PHE 97 HE2 0.09 0.01 -0.31 -0.04 7.38 7.12 2b3dA1 PHE 97 HZ 0.32 -0.02 -0.11 -0.04 7.32 7.47 2b3dA1 THR 98 H 0.11 0.27 -0.40 -0.55 8.28 7.71 2b3dA1 THR 98 HA 0.24 0.02 0.29 -0.75 4.39 4.19 2b3dA1 THR 98 HB 0.07 0.11 0.06 -0.04 4.32 4.53 2b3dA1 THR 98 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.21 2b3dA1 GLU 99 H 0.07 0.40 -0.23 -0.55 8.60 8.30 2b3dA1 GLU 99 HA 0.07 -0.00 0.44 -0.75 4.29 4.04 2b3dA1 GLU 99 HB2 0.04 -0.02 0.13 -0.04 2.09 2.19 2b3dA1 GLU 99 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 2b3dA1 GLU 99 HG2 0.02 -0.17 -0.23 -0.04 2.34 1.92 2b3dA1 GLU 99 HG3 0.02 0.06 -0.15 -0.04 2.34 2.23 2b3dA1 GLY 100 H 0.10 0.31 -0.69 -0.55 8.43 7.60 2b3dA1 GLY 100 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 2b3dA1 GLY 100 HA3 0.04 0.00 0.36 -0.51 4.01 3.91 2b3dA1 HIS 101 H 0.14 0.42 -0.75 -0.55 8.41 7.67 2b3dA1 HIS 101 HA -0.94 0.06 0.53 -0.75 4.63 3.53 2b3dA1 HIS 101 HB2 -0.08 0.09 0.14 -0.04 3.26 3.37 2b3dA1 HIS 101 HB3 -0.10 -0.03 0.14 -0.04 3.20 3.17 2b3dA1 HIS 101 HD2 -0.52 0.09 0.20 -0.04 6.97 6.71 2b3dA1 HIS 101 HE1 -0.00 -0.09 0.01 -0.04 7.75 7.63 2b3dA1 GLY 102 H -0.11 0.65 0.36 -0.55 8.43 8.78 2b3dA1 GLY 102 HA2 -0.12 -0.03 0.39 -0.51 4.01 3.74 2b3dA1 GLY 102 HA3 -0.14 0.14 0.81 -0.51 4.01 4.31 2b3dA1 THR 103 H -0.05 0.36 -0.25 -0.55 8.28 7.78 2b3dA1 THR 103 HA -0.01 0.22 0.99 -0.75 4.39 4.84 2b3dA1 THR 103 HB 0.02 0.00 -0.04 -0.04 4.32 4.26 2b3dA1 THR 103 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.96 2b3dA1 LEU 104 H 0.00 0.79 0.37 -0.55 8.37 8.99 2b3dA1 LEU 104 HA 0.02 0.20 0.77 -0.75 4.35 4.60 2b3dA1 LEU 104 HB2 0.09 0.05 0.11 -0.04 1.64 1.84 2b3dA1 LEU 104 HB3 -0.09 -0.03 0.10 -0.04 1.64 1.57 2b3dA1 LEU 104 HG -0.03 -0.04 0.09 -0.04 1.64 1.63 2b3dA1 LEU 104 HD13 -0.41 -0.02 -0.01 -0.04 0.93 0.45 2b3dA1 LEU 104 HD23 0.05 0.04 -0.19 -0.04 0.89 0.76 2b3dA1 TYR 105 H -0.05 0.26 0.16 -0.55 8.29 8.12 2b3dA1 TYR 105 HA -0.06 0.08 0.59 -0.75 4.56 4.43 2b3dA1 TYR 105 HB2 -0.12 0.12 -0.04 -0.04 3.06 2.98 2b3dA1 TYR 105 HB3 -0.02 0.06 -0.23 -0.04 2.98 2.74 2b3dA1 TYR 105 HD2 -0.00 -0.01 -0.30 -0.04 7.15 6.80 2b3dA1 TYR 105 HE2 -0.09 0.13 -0.19 -0.04 6.85 6.66 2b3dA1 ALA 106 H 0.02 0.84 0.27 -0.55 8.40 8.98 2b3dA1 ALA 106 HA -0.01 0.07 0.85 -0.75 4.34 4.50 2b3dA1 ALA 106 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2b3dA1 SER 107 H 0.05 0.47 0.23 -0.55 8.46 8.67 2b3dA1 SER 107 HA 0.15 0.12 0.36 -0.75 4.49 4.37 2b3dA1 SER 107 HB2 0.08 -0.13 0.19 -0.04 3.95 4.05 2b3dA1 SER 107 HB3 0.08 0.29 -0.05 -0.04 3.93 4.20 2b3dA1 ASP 108 H 0.09 0.20 0.13 -0.55 8.40 8.27 2b3dA1 ASP 108 HA -0.44 0.25 0.72 -0.75 4.63 4.40 2b3dA1 ASP 108 HB2 -0.12 -0.11 0.25 -0.04 2.71 2.70 2b3dA1 ASP 108 HB3 0.31 0.09 0.10 -0.04 2.70 3.16 2b3dA1 GLY 109 H -0.05 0.09 -0.41 -0.55 8.43 7.51 2b3dA1 GLY 109 HA2 -0.07 0.12 0.05 -0.51 4.01 3.60 2b3dA1 GLY 109 HA3 -0.11 0.12 0.36 -0.51 4.01 3.87 2b3dA1 ARG 110 H 0.03 -0.01 -0.59 -0.55 8.46 7.34 2b3dA1 ARG 110 HA 0.03 0.28 0.22 -0.75 4.34 4.11 2b3dA1 ARG 110 HB2 0.07 -0.10 -0.04 -0.04 1.90 1.79 2b3dA1 ARG 110 HB3 0.05 0.02 -0.09 -0.04 1.80 1.75 2b3dA1 ARG 110 HG2 0.07 0.18 -0.04 -0.04 1.67 1.85 2b3dA1 ARG 110 HG3 0.12 -0.05 -0.22 -0.04 1.67 1.47 2b3dA1 ARG 110 HD2 0.08 0.04 -0.02 -0.04 3.22 3.27 2b3dA1 ARG 110 HD3 0.13 -0.03 0.02 -0.04 3.22 3.29 2b3dA1 THR 111 H 0.02 0.37 0.13 -0.55 8.28 8.25 2b3dA1 THR 111 HA 0.02 0.06 0.54 -0.75 4.39 4.26 2b3dA1 THR 111 HB 0.01 0.19 -0.14 -0.04 4.32 4.34 2b3dA1 THR 111 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 2b3dA1 ARG 112 H 0.02 0.20 0.10 -0.55 8.46 8.22 2b3dA1 ARG 112 HA 0.01 0.10 0.36 -0.75 4.34 4.07 2b3dA1 ARG 112 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2b3dA1 ARG 112 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 2b3dA1 ARG 112 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 2b3dA1 ARG 112 HG3 0.01 0.01 0.02 -0.04 1.67 1.68 2b3dA1 ARG 112 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2b3dA1 ARG 112 HD3 0.01 0.02 0.11 -0.04 3.22 3.32 2b3dA1 LYS 113 H 0.01 0.02 -0.36 -0.55 8.42 7.53 2b3dA1 LYS 113 HA 0.01 0.11 0.46 -0.75 4.32 4.15 2b3dA1 LYS 113 HB2 0.00 0.02 -0.04 -0.04 1.87 1.82 2b3dA1 LYS 113 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2b3dA1 LYS 113 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 2b3dA1 LYS 113 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.32 2b3dA1 LYS 113 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2b3dA1 LYS 113 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2b3dA1 LYS 113 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2b3dA1 LYS 113 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2b3dA1 ASP 114 H 0.01 0.46 -0.56 -0.55 8.40 7.76 2b3dA1 ASP 114 HA 0.01 0.13 0.58 -0.75 4.63 4.60 2b3dA1 ASP 114 HB2 0.00 0.12 -0.20 -0.04 2.71 2.59 2b3dA1 ASP 114 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 2b3dA1 PRO 115 HA 0.01 0.09 0.42 -0.51 4.44 4.46 2b3dA1 PRO 115 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2b3dA1 PRO 115 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2b3dA1 PRO 115 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2b3dA1 PRO 115 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 2b3dA1 PRO 115 HD2 0.01 0.08 0.12 -0.04 3.68 3.84 2b3dA1 PRO 115 HD3 0.01 0.23 -0.11 -0.04 3.65 3.74 2b3dA1 SER 116 H 0.01 -0.00 -0.63 -0.55 8.46 7.29 2b3dA1 SER 116 HA 0.01 0.07 0.41 -0.75 4.49 4.23 2b3dA1 SER 116 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 2b3dA1 SER 116 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2b3dA1 LYS 117 H 0.01 0.40 -0.15 -0.55 8.42 8.12 2b3dA1 LYS 117 HA 0.00 0.05 0.57 -0.75 4.32 4.18 2b3dA1 LYS 117 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2b3dA1 LYS 117 HB3 -0.01 0.04 -0.14 -0.04 1.79 1.63 2b3dA1 LYS 117 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2b3dA1 LYS 117 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 2b3dA1 LYS 117 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 2b3dA1 LYS 117 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 2b3dA1 LYS 117 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2b3dA1 LYS 117 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.81 2b3dA1 LYS 118 H 0.01 0.16 0.15 -0.55 8.42 8.19 2b3dA1 LYS 118 HA 0.06 0.14 0.83 -0.75 4.32 4.60 2b3dA1 LYS 118 HB2 0.05 0.06 0.02 -0.04 1.87 1.96 2b3dA1 LYS 118 HB3 0.08 -0.09 0.13 -0.04 1.79 1.86 2b3dA1 LYS 118 HG2 0.03 0.16 -0.07 -0.04 1.46 1.54 2b3dA1 LYS 118 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.41 2b3dA1 LYS 118 HD2 0.04 -0.10 -0.02 -0.04 1.69 1.57 2b3dA1 LYS 118 HD3 0.04 0.13 -0.35 -0.04 1.68 1.46 2b3dA1 LYS 118 HE2 0.02 0.14 -0.11 -0.04 2.99 3.00 2b3dA1 LYS 118 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 2b3dA1 TYR 119 H 0.19 0.09 0.15 -0.55 8.29 8.16 2b3dA1 TYR 119 HA 0.04 0.05 0.49 -0.75 4.56 4.39 2b3dA1 TYR 119 HB2 0.05 -0.03 0.16 -0.04 3.06 3.21 2b3dA1 TYR 119 HB3 0.06 0.01 0.14 -0.04 2.98 3.14 2b3dA1 TYR 119 HD2 0.11 -0.02 -0.05 -0.04 7.15 7.15 2b3dA1 TYR 119 HE2 0.11 -0.00 -0.02 -0.04 6.85 6.89 2b3dA1 GLY 120 H -0.61 0.23 0.41 -0.55 8.43 7.91 2b3dA1 GLY 120 HA2 -0.61 -0.03 0.42 -0.51 4.01 3.29 2b3dA1 GLY 120 HA3 -0.16 0.15 0.72 -0.51 4.01 4.21 2b3dA1 SER 121 H -0.20 0.48 -0.01 -0.55 8.46 8.19 2b3dA1 SER 121 HA -0.14 0.22 0.73 -0.75 4.49 4.54 2b3dA1 SER 121 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 2b3dA1 SER 121 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.85 2b3dA1 GLY 122 H -0.43 0.07 -0.58 -0.55 8.43 6.94 2b3dA1 GLY 122 HA2 -0.11 0.18 0.56 -0.51 4.01 4.12 2b3dA1 GLY 122 HA3 -0.19 -0.16 0.06 -0.51 4.01 3.21 2b3dA1 GLY 123 H -0.21 0.13 -0.47 -0.55 8.43 7.34 2b3dA1 GLY 123 HA2 -0.05 -0.02 0.59 -0.51 4.01 4.01 2b3dA1 GLY 123 HA3 -0.10 0.10 -0.12 -0.51 4.01 3.38 2b3dA1 LEU 124 H 0.02 0.67 0.30 -0.55 8.37 8.81 2b3dA1 LEU 124 HA -0.01 0.15 0.93 -0.75 4.35 4.67 2b3dA1 LEU 124 HB2 0.01 0.00 -0.58 -0.04 1.64 1.03 2b3dA1 LEU 124 HB3 0.00 0.05 -0.05 -0.04 1.64 1.61 2b3dA1 LEU 124 HG -0.00 -0.21 -0.45 -0.04 1.64 0.94 2b3dA1 LEU 124 HD13 -0.03 -0.04 -0.52 -0.04 0.93 0.30 2b3dA1 LEU 124 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.77 2b3dA1 VAL 125 H 0.01 0.52 0.22 -0.55 8.24 8.44 2b3dA1 VAL 125 HA 0.02 0.28 1.10 -0.75 4.13 4.78 2b3dA1 VAL 125 HB 0.05 -0.00 0.14 -0.04 2.12 2.27 2b3dA1 VAL 125 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.91 2b3dA1 VAL 125 HG23 0.04 0.00 0.04 -0.04 0.95 1.00 2b3dA1 GLN 126 H 0.01 0.11 -0.31 -0.55 8.47 7.73 2b3dA1 GLN 126 HA 0.03 0.41 0.42 -0.75 4.36 4.47 2b3dA1 GLN 126 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 2b3dA1 GLN 126 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 2b3dA1 GLN 126 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 2b3dA1 GLN 126 HG3 -0.00 0.09 0.08 -0.04 2.39 2.52 2b3dA1 GLN 126 HE21 -0.04 0.52 -0.07 -0.04 6.97 7.35 2b3dA1 GLN 126 HE22 -0.04 -0.07 -0.04 -0.04 7.69 7.50 2b3dA1 GLY 127 H 0.03 0.19 0.18 -0.55 8.43 8.29 2b3dA1 GLY 127 HA2 0.01 -0.08 0.38 -0.51 4.01 3.81 2b3dA1 GLY 127 HA3 0.01 0.17 0.79 -0.51 4.01 4.47 2b3dA1 LYS 128 H 0.04 0.41 -0.28 -0.55 8.42 8.04 2b3dA1 LYS 128 HA 0.01 0.20 0.75 -0.75 4.32 4.53 2b3dA1 LYS 128 HB2 0.08 0.00 0.06 -0.04 1.87 1.97 2b3dA1 LYS 128 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.74 2b3dA1 LYS 128 HG2 -0.01 0.05 0.10 -0.04 1.46 1.56 2b3dA1 LYS 128 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2b3dA1 LYS 128 HD2 0.09 -0.16 -0.01 -0.04 1.69 1.57 2b3dA1 LYS 128 HD3 0.04 0.07 -0.01 -0.04 1.68 1.73 2b3dA1 LYS 128 HE2 0.04 -0.13 0.02 -0.04 2.99 2.88 2b3dA1 LYS 128 HE3 0.08 -0.08 -0.01 -0.04 2.99 2.95 2b3dA1 LYS 129 H 0.05 0.70 0.48 -0.55 8.42 9.10 2b3dA1 LYS 129 HA 0.16 0.22 1.11 -0.75 4.32 5.05 2b3dA1 LYS 129 HB2 0.06 -0.09 0.07 -0.04 1.87 1.87 2b3dA1 LYS 129 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2b3dA1 LYS 129 HG2 0.02 0.11 -0.07 -0.04 1.46 1.48 2b3dA1 LYS 129 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.32 2b3dA1 LYS 129 HD2 0.02 0.07 -0.07 -0.04 1.69 1.66 2b3dA1 LYS 129 HD3 0.06 0.09 -0.39 -0.04 1.68 1.40 2b3dA1 LYS 129 HE2 0.02 -0.08 -0.06 -0.04 2.99 2.83 2b3dA1 LYS 129 HE3 0.01 0.13 -0.08 -0.04 2.99 3.00 2b3dA1 TYR 130 H 0.03 0.55 0.30 -0.55 8.29 8.62 2b3dA1 TYR 130 HA 0.16 0.17 0.91 -0.75 4.56 5.05 2b3dA1 TYR 130 HB2 0.54 -0.01 0.08 -0.04 3.06 3.62 2b3dA1 TYR 130 HB3 0.31 0.05 -0.20 -0.04 2.98 3.10 2b3dA1 TYR 130 HD2 0.30 0.01 -0.37 -0.04 7.15 7.05 2b3dA1 TYR 130 HE2 0.17 0.02 -0.26 -0.04 6.85 6.74 2b3dA1 MET 131 H 0.34 0.67 0.44 -0.55 8.47 9.38 2b3dA1 MET 131 HA 0.05 0.12 0.80 -0.75 4.52 4.74 2b3dA1 MET 131 HB2 0.18 0.06 -0.23 -0.04 2.15 2.12 2b3dA1 MET 131 HB3 0.25 -0.08 -0.07 -0.04 2.03 2.09 2b3dA1 MET 131 HG2 0.22 -0.02 -0.14 -0.04 2.63 2.64 2b3dA1 MET 131 HG3 0.16 0.13 -0.23 -0.04 2.56 2.58 2b3dA1 MET 131 HE3 0.40 -0.05 -0.22 -0.04 2.10 2.19 2b3dA1 LEU 132 H 0.12 0.22 0.14 -0.55 8.37 8.30 2b3dA1 LEU 132 HA 0.19 0.20 1.00 -0.75 4.35 4.98 2b3dA1 LEU 132 HB2 -0.12 -0.07 0.10 -0.04 1.64 1.50 2b3dA1 LEU 132 HB3 -0.27 0.01 0.01 -0.04 1.64 1.35 2b3dA1 LEU 132 HG 0.09 0.02 -0.08 -0.04 1.64 1.64 2b3dA1 LEU 132 HD13 -0.47 -0.01 -0.06 -0.04 0.93 0.35 2b3dA1 LEU 132 HD23 0.20 0.03 -0.18 -0.04 0.89 0.89 2b3dA1 SER 133 H 0.02 0.74 0.27 -0.55 8.46 8.95 2b3dA1 SER 133 HA -0.00 0.28 0.94 -0.75 4.49 4.96 2b3dA1 SER 133 HB2 0.08 0.06 -0.13 -0.04 3.95 3.91 2b3dA1 SER 133 HB3 -0.02 -0.07 0.09 -0.04 3.93 3.88 2b3dA1 LEU 134 H -0.25 0.75 0.42 -0.55 8.37 8.74 2b3dA1 LEU 134 HA -0.07 0.43 1.18 -0.75 4.35 5.13 2b3dA1 LEU 134 HB2 -0.26 -0.10 -0.01 -0.04 1.64 1.23 2b3dA1 LEU 134 HB3 0.16 -0.02 0.00 -0.04 1.64 1.74 2b3dA1 LEU 134 HG -0.35 -0.02 -0.26 -0.04 1.64 0.97 2b3dA1 LEU 134 HD13 -0.81 -0.01 -0.16 -0.04 0.93 -0.09 2b3dA1 LEU 134 HD23 -0.39 0.04 -0.19 -0.04 0.89 0.30 2b3dA1 THR 135 H 0.11 0.44 0.34 -0.55 8.28 8.62 2b3dA1 THR 135 HA -0.08 0.20 0.96 -0.75 4.39 4.72 2b3dA1 THR 135 HB -0.05 -0.00 -0.00 -0.04 4.32 4.23 2b3dA1 THR 135 HG23 -0.09 0.01 -0.29 -0.04 1.22 0.80 2b3dA1 TRP 136 H 0.17 0.82 0.35 -0.55 7.97 8.76 2b3dA1 TRP 136 HA 0.04 0.15 0.97 -0.75 4.62 5.03 2b3dA1 TRP 136 HB2 0.07 0.13 0.04 -0.04 3.23 3.43 2b3dA1 TRP 136 HB3 0.15 -0.19 0.07 -0.04 3.23 3.22 2b3dA1 TRP 136 HD1 -0.03 -0.14 -0.62 -0.04 7.22 6.39 2b3dA1 TRP 136 HE1 0.25 0.09 -0.17 -0.04 10.20 10.32 2b3dA1 TRP 136 HE3 0.25 -0.12 0.01 -0.04 7.59 7.69 2b3dA1 TRP 136 HZ2 0.12 0.16 -0.33 -0.04 7.44 7.34 2b3dA1 TRP 136 HZ3 0.36 0.03 -0.04 -0.04 7.13 7.44 2b3dA1 TRP 136 HH2 0.08 0.16 -0.06 -0.04 7.19 7.33 2b3dA1 ASN 137 H 0.11 0.25 0.22 -0.55 8.53 8.55 2b3dA1 ASN 137 HA 0.09 -0.12 0.63 -0.75 4.76 4.61 2b3dA1 ASN 137 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2b3dA1 ASN 137 HB3 -0.01 0.06 0.17 -0.04 2.79 2.96 2b3dA1 ASN 137 HD21 -0.02 0.05 -0.10 -0.04 7.03 6.91 2b3dA1 ASN 137 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 2b3dA1 ALA 138 H 0.40 -0.01 -0.03 -0.55 8.40 8.21 2b3dA1 ALA 138 HA 0.13 0.16 0.49 -0.75 4.34 4.37 2b3dA1 ALA 138 HB3 0.40 0.03 0.04 -0.04 1.41 1.84 2b3dA1 PRO 139 HA 0.11 0.11 0.51 -0.51 4.44 4.67 2b3dA1 PRO 139 HB2 0.06 -0.07 0.09 -0.04 2.28 2.33 2b3dA1 PRO 139 HB3 0.06 0.14 0.14 -0.04 2.02 2.32 2b3dA1 PRO 139 HG2 0.04 -0.18 0.05 -0.04 2.03 1.89 2b3dA1 PRO 139 HG3 0.02 0.15 0.09 -0.04 2.03 2.25 2b3dA1 PRO 139 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 2b3dA1 PRO 139 HD3 0.05 0.23 0.25 -0.04 3.65 4.14 2b3dA1 MET 140 H 0.09 0.22 0.16 -0.55 8.47 8.39 2b3dA1 MET 140 HA 0.28 0.13 0.39 -0.75 4.52 4.57 2b3dA1 MET 140 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2b3dA1 MET 140 HB3 0.05 0.05 -0.04 -0.04 2.03 2.05 2b3dA1 MET 140 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.53 2b3dA1 MET 140 HG3 -0.04 0.10 0.02 -0.04 2.56 2.60 2b3dA1 MET 140 HE3 -0.12 0.03 -0.01 -0.04 2.10 1.96 2b3dA1 GLU 141 H 0.08 0.14 -0.12 -0.55 8.60 8.15 2b3dA1 GLU 141 HA 0.08 0.06 0.41 -0.75 4.29 4.08 2b3dA1 GLU 141 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 2b3dA1 GLU 141 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 2b3dA1 GLU 141 HG2 0.05 -0.09 0.00 -0.04 2.34 2.25 2b3dA1 GLU 141 HG3 0.03 0.04 -0.20 -0.04 2.34 2.17 2b3dA1 ALA 142 H 0.07 0.28 -0.56 -0.55 8.40 7.65 2b3dA1 ALA 142 HA -0.02 0.03 0.39 -0.75 4.34 3.98 2b3dA1 ALA 142 HB3 -0.11 0.04 0.05 -0.04 1.41 1.34 2b3dA1 PHE 143 H 0.24 0.42 -0.50 -0.55 8.34 7.95 2b3dA1 PHE 143 HA 0.27 0.14 0.65 -0.75 4.62 4.93 2b3dA1 PHE 143 HB2 -0.04 0.21 0.12 -0.04 3.15 3.40 2b3dA1 PHE 143 HB3 -0.07 -0.18 -0.15 -0.04 3.06 2.62 2b3dA1 PHE 143 HD2 -0.26 0.06 -0.18 -0.04 7.28 6.86 2b3dA1 PHE 143 HE2 -0.70 0.05 -0.16 -0.04 7.38 6.52 2b3dA1 PHE 143 HZ -2.55 -0.04 -0.12 -0.04 7.32 4.57 2b3dA1 THR 144 H 0.17 0.19 0.05 -0.55 8.28 8.14 2b3dA1 THR 144 HA 0.10 0.21 0.61 -0.75 4.39 4.55 2b3dA1 THR 144 HB 0.05 0.06 -0.02 -0.04 4.32 4.38 2b3dA1 THR 144 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 2b3dA1 GLU 145 H 0.07 0.36 0.09 -0.55 8.60 8.58 2b3dA1 GLU 145 HA 0.05 0.04 0.45 -0.75 4.29 4.07 2b3dA1 GLU 145 HB2 0.04 0.06 0.16 -0.04 2.09 2.30 2b3dA1 GLU 145 HB3 0.03 -0.06 0.02 -0.04 1.99 1.95 2b3dA1 GLU 145 HG2 0.05 -0.09 0.16 -0.04 2.34 2.42 2b3dA1 GLU 145 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2b3dA1 LYS 146 H 0.05 0.17 0.22 -0.55 8.42 8.30 2b3dA1 LYS 146 HA 0.08 0.20 -0.06 -0.75 4.32 3.79 2b3dA1 LYS 146 HB2 0.04 -0.10 0.06 -0.04 1.87 1.83 2b3dA1 LYS 146 HB3 0.05 0.06 0.01 -0.04 1.79 1.87 2b3dA1 LYS 146 HG2 0.04 -0.01 0.15 -0.04 1.46 1.61 2b3dA1 LYS 146 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2b3dA1 LYS 146 HD2 0.05 -0.01 0.06 -0.04 1.69 1.75 2b3dA1 LYS 146 HD3 0.06 0.13 0.09 -0.04 1.68 1.92 2b3dA1 LYS 146 HE2 0.04 0.01 0.08 -0.04 2.99 3.08 2b3dA1 LYS 146 HE3 0.03 -0.07 0.04 -0.04 2.99 2.96 2b3dA1 ASP 147 H 0.04 -0.08 -0.57 -0.55 8.40 7.24 2b3dA1 ASP 147 HA 0.06 0.24 0.70 -0.75 4.63 4.87 2b3dA1 ASP 147 HB2 0.03 0.02 0.06 -0.04 2.71 2.77 2b3dA1 ASP 147 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 2b3dA1 GLN 148 H 0.03 0.53 -0.19 -0.55 8.47 8.29 2b3dA1 GLN 148 HA -0.01 0.20 0.76 -0.75 4.36 4.56 2b3dA1 GLN 148 HB2 0.01 0.15 0.08 -0.04 2.15 2.35 2b3dA1 GLN 148 HB3 -0.04 -0.13 0.16 -0.04 2.02 1.97 2b3dA1 GLN 148 HG2 -0.02 0.04 -0.00 -0.04 2.40 2.37 2b3dA1 GLN 148 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 2b3dA1 GLN 148 HE21 0.02 -0.09 -0.10 -0.04 6.97 6.75 2b3dA1 GLN 148 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 2b3dA1 PHE 149 H -0.02 0.06 0.15 -0.55 8.34 7.98 2b3dA1 PHE 149 HA -0.34 0.08 0.35 -0.75 4.62 3.96 2b3dA1 PHE 149 HB2 -0.41 -0.06 0.19 -0.04 3.15 2.83 2b3dA1 PHE 149 HB3 -1.06 0.02 0.10 -0.04 3.06 2.08 2b3dA1 PHE 149 HD2 -0.78 -0.01 0.02 -0.04 7.28 6.47 2b3dA1 PHE 149 HE2 -0.05 -0.01 -0.00 -0.04 7.38 7.28 2b3dA1 PHE 149 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 2b3dA1 PHE 150 H -0.22 0.27 -0.17 -0.55 8.34 7.67 2b3dA1 PHE 150 HA -0.35 0.22 0.77 -0.75 4.62 4.50 2b3dA1 PHE 150 HB2 -0.08 0.06 0.16 -0.04 3.15 3.26 2b3dA1 PHE 150 HB3 -0.02 -0.02 0.18 -0.04 3.06 3.16 2b3dA1 PHE 150 HD2 -0.40 0.12 -0.17 -0.04 7.28 6.79 2b3dA1 PHE 150 HE2 -0.34 -0.03 -0.09 -0.04 7.38 6.88 2b3dA1 PHE 150 HZ 0.46 -0.08 -0.04 -0.04 7.32 7.62 2b3dA1 HIS 151 H -0.28 0.72 -0.31 -0.55 8.41 8.00 2b3dA1 HIS 151 HA 0.03 0.25 0.24 -0.75 4.63 4.39 2b3dA1 HIS 151 HB2 0.05 0.07 -0.06 -0.04 3.26 3.28 2b3dA1 HIS 151 HB3 0.02 -0.01 0.16 -0.04 3.20 3.33 2b3dA1 HIS 151 HD2 0.00 -0.02 -0.13 -0.04 6.97 6.78 2b3dA1 HIS 151 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.60 2b3dA1 GLY 152 H 0.13 -0.02 -0.82 -0.55 8.43 7.18 2b3dA1 GLY 152 HA2 0.11 0.02 -0.12 -0.51 4.01 3.51 2b3dA1 GLY 152 HA3 0.09 0.04 0.25 -0.51 4.01 3.88 2b3dA1 VAL 153 H 0.16 0.50 -0.16 -0.55 8.24 8.18 2b3dA1 VAL 153 HA 0.07 0.10 0.45 -0.75 4.13 4.00 2b3dA1 VAL 153 HB 0.07 -0.09 0.10 -0.04 2.12 2.17 2b3dA1 VAL 153 HG13 0.12 0.04 -0.01 -0.04 0.97 1.08 2b3dA1 VAL 153 HG23 0.11 0.08 -0.06 -0.04 0.95 1.04 2b3dA1 GLY 154 H 0.14 0.33 -0.33 -0.55 8.43 8.02 2b3dA1 GLY 154 HA2 0.08 -0.00 0.11 -0.51 4.01 3.69 2b3dA1 GLY 154 HA3 0.02 0.14 0.47 -0.51 4.01 4.12 2b3dA1 VAL 155 H -0.19 0.18 0.08 -0.55 8.24 7.76 2b3dA1 VAL 155 HA -0.55 0.08 0.37 -0.75 4.13 3.28 2b3dA1 VAL 155 HB -0.33 0.02 0.07 -0.04 2.12 1.84 2b3dA1 VAL 155 HG13 -0.52 0.02 -0.22 -0.04 0.97 0.20 2b3dA1 VAL 155 HG23 -1.16 0.00 -0.02 -0.04 0.95 -0.27 2b3dA1 ASP 156 H -0.06 0.13 -0.08 -0.55 8.40 7.85 2b3dA1 ASP 156 HA 0.27 0.07 0.34 -0.75 4.63 4.55 2b3dA1 ASP 156 HB2 -0.03 0.05 -0.00 -0.04 2.71 2.69 2b3dA1 ASP 156 HB3 -0.12 0.09 -0.01 -0.04 2.70 2.61 2b3dA1 GLY 157 H 0.02 0.08 -0.66 -0.55 8.43 7.33 2b3dA1 GLY 157 HA2 0.05 0.06 0.43 -0.51 4.01 4.04 2b3dA1 GLY 157 HA3 0.05 0.19 0.16 -0.51 4.01 3.90 2b3dA1 VAL 158 H -0.00 0.47 -0.15 -0.55 8.24 8.01 2b3dA1 VAL 158 HA -0.05 0.05 0.38 -0.75 4.13 3.76 2b3dA1 VAL 158 HB -0.11 0.07 0.12 -0.04 2.12 2.16 2b3dA1 VAL 158 HG13 -0.24 -0.03 -0.05 -0.04 0.97 0.61 2b3dA1 VAL 158 HG23 -0.75 0.01 0.02 -0.04 0.95 0.19 2b3dA1 TYR 159 H 0.22 0.28 -0.49 -0.55 8.29 7.75 2b3dA1 TYR 159 HA 0.09 0.15 0.80 -0.75 4.56 4.85 2b3dA1 TYR 159 HB2 0.03 0.06 0.05 -0.04 3.06 3.16 2b3dA1 TYR 159 HB3 -0.07 -0.11 0.15 -0.04 2.98 2.92 2b3dA1 TYR 159 HD2 -0.22 0.08 -0.04 -0.04 7.15 6.93 2b3dA1 TYR 159 HE2 -0.13 -0.07 -0.14 -0.04 6.85 6.47 2b3dA1 LEU 160 H 0.14 0.50 -0.50 -0.55 8.37 7.96 2b3dA1 LEU 160 HA 0.25 0.03 0.39 -0.75 4.35 4.27 2b3dA1 LEU 160 HB2 0.10 0.19 0.24 -0.04 1.64 2.13 2b3dA1 LEU 160 HB3 0.09 0.01 0.15 -0.04 1.64 1.85 2b3dA1 LEU 160 HG 0.06 0.00 0.02 -0.04 1.64 1.69 2b3dA1 LEU 160 HD13 0.08 -0.04 -0.29 -0.04 0.93 0.64 2b3dA1 LEU 160 HD23 0.08 -0.02 0.03 -0.04 0.89 0.93 2b3dA1 PRO 161 HA 0.06 0.06 0.41 -0.51 4.44 4.46 2b3dA1 PRO 161 HB2 0.01 0.01 -0.03 -0.04 2.28 2.24 2b3dA1 PRO 161 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2b3dA1 PRO 161 HG2 0.05 -0.02 -0.00 -0.04 2.03 2.02 2b3dA1 PRO 161 HG3 0.03 0.07 0.04 -0.04 2.03 2.14 2b3dA1 PRO 161 HD2 0.07 0.15 -0.12 -0.04 3.68 3.74 2b3dA1 PRO 161 HD3 0.06 0.14 0.10 -0.04 3.65 3.91 2b3dA1 PHE 162 H 0.22 0.23 -0.43 -0.55 8.34 7.81 2b3dA1 PHE 162 HA -0.15 0.03 0.45 -0.75 4.62 4.20 2b3dA1 PHE 162 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 2b3dA1 PHE 162 HB3 -0.00 0.12 0.09 -0.04 3.06 3.23 2b3dA1 PHE 162 HD2 -0.26 0.01 -0.13 -0.04 7.28 6.86 2b3dA1 PHE 162 HE2 -1.06 -0.01 -0.09 -0.04 7.38 6.18 2b3dA1 PHE 162 HZ -1.52 0.00 -0.07 -0.04 7.32 5.69 2b3dA1 HIS 163 H 0.28 0.62 0.03 -0.55 8.41 8.79 2b3dA1 HIS 163 HA 0.23 -0.01 0.36 -0.75 4.63 4.46 2b3dA1 HIS 163 HB2 0.17 0.21 0.22 -0.04 3.26 3.82 2b3dA1 HIS 163 HB3 0.24 -0.00 -0.02 -0.04 3.20 3.37 2b3dA1 HIS 163 HD2 0.19 0.13 -0.35 -0.04 6.97 6.89 2b3dA1 HIS 163 HE1 0.06 -0.00 0.01 -0.04 7.75 7.77 2b3dA1 LYS 164 H 0.16 0.57 -0.13 -0.55 8.42 8.47 2b3dA1 LYS 164 HA 0.11 0.04 0.38 -0.75 4.32 4.11 2b3dA1 LYS 164 HB2 0.07 0.05 0.06 -0.04 1.87 2.00 2b3dA1 LYS 164 HB3 0.11 -0.02 -0.03 -0.04 1.79 1.81 2b3dA1 LYS 164 HG2 0.13 0.16 0.03 -0.04 1.46 1.74 2b3dA1 LYS 164 HG3 0.10 -0.04 -0.05 -0.04 1.46 1.43 2b3dA1 LYS 164 HD2 0.12 0.01 -0.02 -0.04 1.69 1.76 2b3dA1 LYS 164 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.71 2b3dA1 LYS 164 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 2b3dA1 LYS 164 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 2b3dA1 ALA 165 H -0.10 0.44 -0.26 -0.55 8.40 7.93 2b3dA1 ALA 165 HA -0.09 -0.00 0.39 -0.75 4.34 3.88 2b3dA1 ALA 165 HB3 -0.37 0.03 0.10 -0.04 1.41 1.13 2b3dA1 ASN 166 H -0.21 0.41 -0.30 -0.55 8.53 7.89 2b3dA1 ASN 166 HA 0.09 0.02 0.41 -0.75 4.76 4.53 2b3dA1 ASN 166 HB2 -0.80 0.19 0.14 -0.04 2.88 2.37 2b3dA1 ASN 166 HB3 -0.90 -0.00 -0.13 -0.04 2.79 1.72 2b3dA1 ASN 166 HD21 -0.96 -0.11 -0.08 -0.04 7.03 5.84 2b3dA1 ASN 166 HD22 -0.72 0.33 0.00 -0.04 7.74 7.32 2b3dA1 GLN 167 H -0.03 0.54 0.05 -0.55 8.47 8.48 2b3dA1 GLN 167 HA 0.08 0.29 0.45 -0.75 4.36 4.43 2b3dA1 GLN 167 HB2 0.11 -0.07 0.10 -0.04 2.15 2.24 2b3dA1 GLN 167 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 2b3dA1 GLN 167 HG2 0.27 0.23 0.08 -0.04 2.40 2.94 2b3dA1 GLN 167 HG3 0.25 0.05 -0.00 -0.04 2.39 2.65 2b3dA1 GLN 167 HE21 0.13 -0.06 -0.06 -0.04 6.97 6.94 2b3dA1 GLN 167 HE22 0.49 -0.02 -0.08 -0.04 7.69 8.03 2b3dA1 PHE 168 H 0.14 0.57 -0.38 -0.55 8.34 8.12 2b3dA1 PHE 168 HA -0.12 0.05 0.45 -0.75 4.62 4.25 2b3dA1 PHE 168 HB2 -0.10 0.08 0.12 -0.04 3.15 3.21 2b3dA1 PHE 168 HB3 -0.13 0.15 0.05 -0.04 3.06 3.09 2b3dA1 PHE 168 HD2 -0.39 0.05 -0.11 -0.04 7.28 6.79 2b3dA1 PHE 168 HE2 -0.94 -0.06 -0.08 -0.04 7.38 6.26 2b3dA1 PHE 168 HZ -0.20 -0.13 -0.17 -0.04 7.32 6.78 2b3dA1 LEU 169 H 0.04 0.36 -0.42 -0.55 8.37 7.81 2b3dA1 LEU 169 HA -0.01 0.02 0.52 -0.75 4.35 4.14 2b3dA1 LEU 169 HB2 -0.09 0.30 0.18 -0.04 1.64 1.98 2b3dA1 LEU 169 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 2b3dA1 LEU 169 HG -0.15 -0.03 -0.02 -0.04 1.64 1.40 2b3dA1 LEU 169 HD13 -0.11 0.02 -0.12 -0.04 0.93 0.68 2b3dA1 LEU 169 HD23 -0.95 -0.02 0.00 -0.04 0.89 -0.12 2b3dA1 GLY 170 H -0.01 0.45 -0.56 -0.55 8.43 7.77 2b3dA1 GLY 170 HA2 -0.01 0.08 0.28 -0.51 4.01 3.84 2b3dA1 GLY 170 HA3 -0.01 0.00 0.59 -0.51 4.01 4.09 2b3dA1 MET 171 H 0.06 0.11 -0.15 -0.55 8.47 7.94 2b3dA1 MET 171 HA 0.13 0.28 0.53 -0.75 4.52 4.70 2b3dA1 MET 171 HB2 0.18 -0.13 -0.24 -0.04 2.15 1.92 2b3dA1 MET 171 HB3 0.33 0.01 -0.25 -0.04 2.03 2.08 2b3dA1 MET 171 HG2 0.11 0.19 -0.14 -0.04 2.63 2.76 2b3dA1 MET 171 HG3 0.08 -0.03 -0.09 -0.04 2.56 2.47 2b3dA1 MET 171 HE3 0.31 -0.05 -0.10 -0.04 2.10 2.22 2b3dA1 GLU 172 H 0.20 0.57 0.37 -0.55 8.60 9.18 2b3dA1 GLU 172 HA 0.23 0.15 0.91 -0.75 4.29 4.83 2b3dA1 GLU 172 HB2 0.06 0.01 0.08 -0.04 2.09 2.19 2b3dA1 GLU 172 HB3 0.05 -0.00 0.08 -0.04 1.99 2.08 2b3dA1 GLU 172 HG2 0.08 0.04 -0.10 -0.04 2.34 2.31 2b3dA1 GLU 172 HG3 0.08 0.04 -0.07 -0.04 2.34 2.35 2b3dA1 PRO 173 HA -0.87 0.22 0.69 -0.51 4.44 3.97 2b3dA1 PRO 173 HB2 -0.12 0.03 0.02 -0.04 2.28 2.17 2b3dA1 PRO 173 HB3 -0.15 -0.04 0.08 -0.04 2.02 1.87 2b3dA1 PRO 173 HG2 -0.04 0.02 0.05 -0.04 2.03 2.03 2b3dA1 PRO 173 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 2b3dA1 PRO 173 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 2b3dA1 PRO 173 HD3 0.29 0.16 0.17 -0.04 3.65 4.23 2b3dA1 LEU 174 H -0.24 0.31 0.40 -0.55 8.37 8.29 2b3dA1 LEU 174 HA -0.10 0.17 0.76 -0.75 4.35 4.43 2b3dA1 LEU 174 HB2 -0.01 -0.08 0.01 -0.04 1.64 1.52 2b3dA1 LEU 174 HB3 -0.12 0.03 0.06 -0.04 1.64 1.57 2b3dA1 LEU 174 HG -0.05 0.02 -0.15 -0.04 1.64 1.41 2b3dA1 LEU 174 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.70 2b3dA1 LEU 174 HD23 -0.12 0.04 -0.01 -0.04 0.89 0.76 2b3dA1 PRO 175 HA 0.03 -0.07 0.47 -0.51 4.44 4.36 2b3dA1 PRO 175 HB2 -0.01 0.03 0.08 -0.04 2.28 2.33 2b3dA1 PRO 175 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 2b3dA1 PRO 175 HG2 -0.10 0.06 0.07 -0.04 2.03 2.02 2b3dA1 PRO 175 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2b3dA1 PRO 175 HD2 -0.16 0.12 0.18 -0.04 3.68 3.78 2b3dA1 PRO 175 HD3 -0.10 0.18 0.21 -0.04 3.65 3.89 2b3dA1 THR 176 H 0.06 0.02 0.23 -0.55 8.28 8.04 2b3dA1 THR 176 HA 0.09 0.19 0.65 -0.75 4.39 4.56 2b3dA1 THR 176 HB -0.04 -0.10 0.08 -0.04 4.32 4.22 2b3dA1 THR 176 HG23 -0.20 -0.02 -0.21 -0.04 1.22 0.75 2b3dA1 PHE 177 H 0.01 0.74 0.43 -0.55 8.34 8.96 2b3dA1 PHE 177 HA -0.31 0.17 0.94 -0.75 4.62 4.67 2b3dA1 PHE 177 HB2 -1.23 0.11 -0.00 -0.04 3.15 1.99 2b3dA1 PHE 177 HB3 -0.31 -0.01 0.19 -0.04 3.06 2.89 2b3dA1 PHE 177 HD2 -0.44 0.00 -0.07 -0.04 7.28 6.73 2b3dA1 PHE 177 HE2 -0.19 -0.05 -0.16 -0.04 7.38 6.94 2b3dA1 PHE 177 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2b3dA1 ILE 178 H -0.89 0.29 0.16 -0.55 8.25 7.25 2b3dA1 ILE 178 HA -0.62 0.26 0.97 -0.75 4.18 4.04 2b3dA1 ILE 178 HB -0.49 0.01 -0.23 -0.04 1.89 1.14 2b3dA1 ILE 178 HG12 -0.35 0.01 -0.45 -0.04 1.49 0.66 2b3dA1 ILE 178 HG13 -0.32 -0.03 -0.20 -0.04 1.21 0.62 2b3dA1 ILE 178 HG23 -0.44 -0.01 -0.12 -0.04 0.93 0.32 2b3dA1 ILE 178 HD13 -0.83 -0.02 -0.18 -0.04 0.88 -0.19 2b3dA1 ALA 179 H -0.42 0.66 0.33 -0.55 8.40 8.42 2b3dA1 ALA 179 HA -0.42 0.15 0.89 -0.75 4.34 4.20 2b3dA1 ALA 179 HB3 -0.77 -0.01 0.11 -0.04 1.41 0.70 2b3dA1 ASN 180 H -0.09 0.20 0.14 -0.55 8.53 8.23 2b3dA1 ASN 180 HA 0.06 0.26 1.03 -0.75 4.76 5.36 2b3dA1 ASN 180 HB2 0.04 -0.02 0.05 -0.04 2.88 2.91 2b3dA1 ASN 180 HB3 0.10 0.03 0.11 -0.04 2.79 2.99 2b3dA1 ASN 180 HD21 0.01 -0.05 -0.28 -0.04 7.03 6.67 2b3dA1 ASN 180 HD22 0.24 0.64 -0.18 -0.04 7.74 8.40 2b3dA1 ASP 181 H 0.14 0.30 -0.25 -0.55 8.40 8.04 2b3dA1 ASP 181 HA 0.09 0.21 0.40 -0.75 4.63 4.58 2b3dA1 ASP 181 HB2 0.10 0.05 -0.33 -0.04 2.71 2.50 2b3dA1 ASP 181 HB3 0.09 -0.12 0.28 -0.04 2.70 2.91 2b3dA1 VAL 182 H 0.09 0.38 -0.22 -0.55 8.24 7.93 2b3dA1 VAL 182 HA 0.26 0.16 0.20 -0.75 4.13 4.00 2b3dA1 VAL 182 HB 0.09 -0.04 0.02 -0.04 2.12 2.14 2b3dA1 VAL 182 HG13 -0.22 0.03 -0.22 -0.04 0.97 0.52 2b3dA1 VAL 182 HG23 0.05 -0.00 -0.39 -0.04 0.95 0.56 2b3dA1 ILE 183 H 0.06 -0.11 -0.50 -0.55 8.25 7.16 2b3dA1 ILE 183 HA 0.03 0.27 1.00 -0.75 4.18 4.72 2b3dA1 ILE 183 HB -0.00 -0.05 -0.05 -0.04 1.89 1.75 2b3dA1 ILE 183 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.32 2b3dA1 ILE 183 HG13 -0.05 0.06 -0.21 -0.04 1.21 0.97 2b3dA1 ILE 183 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.91 2b3dA1 ILE 183 HD13 -0.05 0.02 0.09 -0.04 0.88 0.90 2b3dA1 LYS 184 H 0.03 -0.08 0.03 -0.55 8.42 7.84 2b3dA1 LYS 184 HA 0.00 0.13 0.56 -0.75 4.32 4.26 2b3dA1 LYS 184 HB2 0.03 -0.08 0.19 -0.04 1.87 1.97 2b3dA1 LYS 184 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 2b3dA1 LYS 184 HG2 -0.01 0.05 0.04 -0.04 1.46 1.51 2b3dA1 LYS 184 HG3 0.00 -0.10 0.08 -0.04 1.46 1.40 2b3dA1 LYS 184 HD2 0.01 -0.02 0.06 -0.04 1.69 1.71 2b3dA1 LYS 184 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 2b3dA1 LYS 184 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2b3dA1 LYS 184 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2b3dA1 MET 185 H 0.06 0.15 0.03 -0.55 8.47 8.16 2b3dA1 MET 185 HA 0.02 0.23 0.84 -0.75 4.52 4.86 2b3dA1 MET 185 HB2 0.07 -0.02 0.21 -0.04 2.15 2.36 2b3dA1 MET 185 HB3 0.03 0.01 0.14 -0.04 2.03 2.17 2b3dA1 MET 185 HG2 0.03 -0.12 -0.17 -0.04 2.63 2.33 2b3dA1 MET 185 HG3 0.03 -0.06 0.01 -0.04 2.56 2.51 2b3dA1 MET 185 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2b3dA1 PRO 186 HA 0.18 -0.04 0.43 -0.51 4.44 4.50 2b3dA1 PRO 186 HB2 0.06 -0.08 -0.02 -0.04 2.28 2.19 2b3dA1 PRO 186 HB3 0.10 0.29 -0.03 -0.04 2.02 2.35 2b3dA1 PRO 186 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 2b3dA1 PRO 186 HG3 0.03 0.05 -0.01 -0.04 2.03 2.05 2b3dA1 PRO 186 HD2 0.02 0.26 -0.22 -0.04 3.68 3.70 2b3dA1 PRO 186 HD3 0.04 0.11 -0.91 -0.04 3.65 2.84 2b3dA1 ASP 187 H -0.60 0.07 0.04 -0.55 8.40 7.35 2b3dA1 ASP 187 HA -0.19 0.16 0.66 -0.75 4.63 4.51 2b3dA1 ASP 187 HB2 -0.19 0.13 -0.19 -0.04 2.71 2.42 2b3dA1 ASP 187 HB3 -0.51 -0.12 0.21 -0.04 2.70 2.24 2b3dA1 VAL 188 H -0.12 0.33 0.02 -0.55 8.24 7.93 2b3dA1 VAL 188 HA -0.05 -0.19 0.72 -0.75 4.13 3.85 2b3dA1 VAL 188 HB 0.03 0.08 0.13 -0.04 2.12 2.33 2b3dA1 VAL 188 HG13 0.10 -0.02 -0.03 -0.04 0.97 0.98 2b3dA1 VAL 188 HG23 0.23 -0.02 -0.10 -0.04 0.95 1.02 2b3dA1 PRO 189 HA 0.02 -0.10 0.32 -0.51 4.44 4.17 2b3dA1 PRO 189 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 2b3dA1 PRO 189 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2b3dA1 PRO 189 HG2 -0.03 0.05 -0.13 -0.04 2.03 1.88 2b3dA1 PRO 189 HG3 -0.01 0.09 0.03 -0.04 2.03 2.11 2b3dA1 PRO 189 HD2 -0.02 0.21 0.17 -0.04 3.68 3.99 2b3dA1 PRO 189 HD3 -0.00 0.10 0.30 -0.04 3.65 4.01 2b3dA1 ARG 190 H 0.03 0.05 0.06 -0.55 8.46 8.04 2b3dA1 ARG 190 HA 0.03 0.08 0.38 -0.75 4.34 4.07 2b3dA1 ARG 190 HB2 -0.06 0.02 0.07 -0.04 1.90 1.89 2b3dA1 ARG 190 HB3 -0.20 0.46 0.62 -0.04 1.80 2.65 2b3dA1 ARG 190 HG2 0.05 -0.03 -0.13 -0.04 1.67 1.52 2b3dA1 ARG 190 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 2b3dA1 ARG 190 HD2 -0.10 0.07 0.06 -0.04 3.22 3.22 2b3dA1 ARG 190 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2b3dA1 TYR 191 H -0.07 0.71 -0.09 -0.55 8.29 8.29 2b3dA1 TYR 191 HA 0.19 0.11 0.43 -0.75 4.56 4.54 2b3dA1 TYR 191 HB2 0.09 -0.11 0.11 -0.04 3.06 3.11 2b3dA1 TYR 191 HB3 0.15 0.00 -0.02 -0.04 2.98 3.07 2b3dA1 TYR 191 HD2 0.07 -0.05 -0.01 -0.04 7.15 7.11 2b3dA1 TYR 191 HE2 0.03 0.02 0.02 -0.04 6.85 6.88 2b3dA1 THR 192 H 0.19 0.06 -0.14 -0.55 8.28 7.83 2b3dA1 THR 192 HA 0.17 0.12 0.32 -0.75 4.39 4.24 2b3dA1 THR 192 HB 0.08 -0.15 0.07 -0.04 4.32 4.27 2b3dA1 THR 192 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 2b3dA1 GLU 193 H 0.09 -0.15 -0.29 -0.55 8.60 7.70 2b3dA1 GLU 193 HA 0.03 0.14 0.48 -0.75 4.29 4.20 2b3dA1 GLU 193 HB2 0.04 -0.20 0.14 -0.04 2.09 2.02 2b3dA1 GLU 193 HB3 0.05 0.11 0.06 -0.04 1.99 2.17 2b3dA1 GLU 193 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2b3dA1 GLU 193 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 2b3dA1 GLU 194 H 0.15 0.77 -0.01 -0.55 8.60 8.96 2b3dA1 GLU 194 HA 0.11 0.07 0.50 -0.75 4.29 4.21 2b3dA1 GLU 194 HB2 0.37 0.04 0.14 -0.04 2.09 2.60 2b3dA1 GLU 194 HB3 0.28 -0.01 0.06 -0.04 1.99 2.28 2b3dA1 GLU 194 HG2 0.13 -0.02 0.04 -0.04 2.34 2.44 2b3dA1 GLU 194 HG3 0.15 0.25 0.12 -0.04 2.34 2.82 2b3dA1 TYR 195 H 0.07 0.59 -0.09 -0.55 8.29 8.31 2b3dA1 TYR 195 HA -1.15 0.05 0.40 -0.75 4.56 3.10 2b3dA1 TYR 195 HB2 -0.76 0.01 0.05 -0.04 3.06 2.33 2b3dA1 TYR 195 HB3 -0.26 0.04 0.06 -0.04 2.98 2.79 2b3dA1 TYR 195 HD2 -0.72 -0.03 -0.02 -0.04 7.15 6.33 2b3dA1 TYR 195 HE2 -0.07 0.13 -0.06 -0.04 6.85 6.81 2b3dA1 ARG 196 H -0.03 0.40 -0.29 -0.55 8.46 7.98 2b3dA1 ARG 196 HA -0.22 0.04 0.35 -0.75 4.34 3.76 2b3dA1 ARG 196 HB2 -0.03 0.25 0.22 -0.04 1.90 2.30 2b3dA1 ARG 196 HB3 -0.02 0.06 0.09 -0.04 1.80 1.89 2b3dA1 ARG 196 HG2 -0.06 0.02 -0.01 -0.04 1.67 1.58 2b3dA1 ARG 196 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.59 2b3dA1 ARG 196 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2b3dA1 ARG 196 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2b3dA1 LYS 197 H -0.00 0.44 -0.21 -0.55 8.42 8.10 2b3dA1 LYS 197 HA -0.01 0.07 0.48 -0.75 4.32 4.10 2b3dA1 LYS 197 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 2b3dA1 LYS 197 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2b3dA1 LYS 197 HG2 0.07 0.02 0.26 -0.04 1.46 1.76 2b3dA1 LYS 197 HG3 0.08 0.06 -0.11 -0.04 1.46 1.45 2b3dA1 LYS 197 HD2 0.07 -0.03 0.01 -0.04 1.69 1.69 2b3dA1 LYS 197 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 2b3dA1 LYS 197 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2b3dA1 LYS 197 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2b3dA1 HIS 198 H 0.06 0.43 -0.30 -0.55 8.41 8.06 2b3dA1 HIS 198 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2b3dA1 HIS 198 HB2 0.07 0.01 0.12 -0.04 3.26 3.42 2b3dA1 HIS 198 HB3 -0.13 0.10 0.22 -0.04 3.20 3.34 2b3dA1 HIS 198 HD2 0.10 0.01 -0.29 -0.04 6.97 6.75 2b3dA1 HIS 198 HE1 0.11 0.06 -0.50 -0.04 7.75 7.37 2b3dA1 LEU 199 H -0.09 0.54 -0.20 -0.55 8.37 8.07 2b3dA1 LEU 199 HA 0.20 0.03 0.37 -0.75 4.35 4.20 2b3dA1 LEU 199 HB2 -0.15 0.13 0.06 -0.04 1.64 1.64 2b3dA1 LEU 199 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.53 2b3dA1 LEU 199 HG -0.81 0.25 0.00 -0.04 1.64 1.04 2b3dA1 LEU 199 HD13 -0.67 -0.03 -0.10 -0.04 0.93 0.09 2b3dA1 LEU 199 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 2b3dA1 VAL 200 H -0.03 0.34 -0.27 -0.55 8.24 7.74 2b3dA1 VAL 200 HA 0.03 0.09 0.37 -0.75 4.13 3.87 2b3dA1 VAL 200 HB -0.02 0.04 0.13 -0.04 2.12 2.23 2b3dA1 VAL 200 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2b3dA1 VAL 200 HG23 -0.02 0.07 0.01 -0.04 0.95 0.97 2b3dA1 GLU 201 H -0.07 0.49 -0.16 -0.55 8.60 8.32 2b3dA1 GLU 201 HA -0.07 0.02 0.41 -0.75 4.29 3.90 2b3dA1 GLU 201 HB2 -0.16 0.11 0.16 -0.04 2.09 2.16 2b3dA1 GLU 201 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.82 2b3dA1 GLU 201 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.24 2b3dA1 GLU 201 HG3 -0.04 0.10 0.09 -0.04 2.34 2.46 2b3dA1 ILE 202 H -0.25 0.31 -0.24 -0.55 8.25 7.53 2b3dA1 ILE 202 HA -0.32 0.08 0.54 -0.75 4.18 3.72 2b3dA1 ILE 202 HB -0.75 0.02 0.11 -0.04 1.89 1.23 2b3dA1 ILE 202 HG12 -0.37 -0.04 0.03 -0.04 1.49 1.07 2b3dA1 ILE 202 HG13 -0.43 -0.03 0.03 -0.04 1.21 0.74 2b3dA1 ILE 202 HG23 -1.15 -0.01 -0.15 -0.04 0.93 -0.42 2b3dA1 ILE 202 HD13 -0.51 -0.02 -0.03 -0.04 0.88 0.27 2b3dA1 PHE 203 H -0.07 0.69 0.03 -0.55 8.34 8.45 2b3dA1 PHE 203 HA -0.00 0.18 0.79 -0.75 4.62 4.83 2b3dA1 PHE 203 HB2 0.00 0.06 0.00 -0.04 3.15 3.17 2b3dA1 PHE 203 HB3 -0.03 0.00 0.09 -0.04 3.06 3.09 2b3dA1 PHE 203 HD2 -0.19 0.10 0.01 -0.04 7.28 7.16 2b3dA1 PHE 203 HE2 -0.07 -0.03 -0.12 -0.04 7.38 7.11 2b3dA1 PHE 203 HZ -0.03 -0.06 -0.17 -0.04 7.32 7.03 2b3dA1 GLY 204 H 0.02 0.32 -0.35 -0.55 8.43 7.88 2b3dA1 GLY 204 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2b3dA1 GLY 204 HA3 0.01 0.14 0.24 -0.51 4.01 3.89