============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 5 1.000 61.069 3.162 43.401 -99.200 -91.000 PHE 7 1.000 64.712 9.449 48.695 -99.200 -91.000 PHE 8 1.000 68.296 2.365 51.152 -99.200 -91.000 TYR 17 0.840 69.452 10.126 38.494 -99.200 -91.000 TYR 25 0.840 69.141 21.020 46.057 -99.200 -91.000 TRP 33 1.040 53.524 8.000 36.032 -99.200 -91.000 TRP6 33 1.020 54.424 8.309 33.857 -99.200 -91.000 TYR 45 0.840 48.758 14.085 45.439 -99.200 -91.000 TYR 56 0.840 60.798 7.843 40.072 -99.200 -91.000 PHE 57 1.000 59.211 11.993 46.301 -99.200 -91.000 TYR 73 0.840 49.893 27.869 48.734 -99.200 -91.000 HIS 75 0.900 54.766 23.076 51.103 -99.200 -91.000 PHE 113 1.000 53.280 17.279 45.429 -99.200 -91.000 PHE 180 1.000 57.810 59.088 14.038 -99.200 -91.000 PHE 181 1.000 53.757 59.555 21.898 -99.200 -91.000 TRP 191 1.040 68.547 71.859 6.918 -99.200 -91.000 TRP6 191 1.020 67.788 73.803 8.046 -99.200 -91.000 TRP 197 1.040 73.239 62.938 16.822 -99.200 -91.000 TRP6 197 1.020 75.156 62.376 15.554 -99.200 -91.000 PHE 202 1.000 66.709 51.440 22.459 -99.200 -91.000 HIS 213 0.900 48.349 61.666 9.884 -99.200 -91.000 PHE 214 1.000 53.551 66.788 9.546 -99.200 -91.000 PHE 221 1.000 56.684 62.898 10.684 -99.200 -91.000 HIS 222 0.900 61.480 59.484 4.848 -99.200 -91.000 TRP 233 1.040 61.704 67.317 8.372 -99.200 -91.000 TRP6 233 1.020 60.031 66.416 9.782 -99.200 -91.000 TRP 234 1.040 65.588 62.480 4.395 -99.200 -91.000 TRP6 234 1.020 66.304 63.857 2.596 -99.200 -91.000 TYR 251 0.840 64.810 50.875 14.167 -99.200 -91.000 PHE 252 1.000 63.122 42.677 11.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bsdA1 THR 2 HA 0.02 -0.11 0.20 -0.75 4.39 3.75 2bsdA1 THR 2 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 2bsdA1 THR 2 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 2bsdA1 ILE 3 H -0.01 0.15 0.12 -0.55 8.25 7.96 2bsdA1 ILE 3 HA 0.04 0.33 1.07 -0.75 4.18 4.87 2bsdA1 ILE 3 HB -0.09 0.01 0.14 -0.04 1.89 1.90 2bsdA1 ILE 3 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 2bsdA1 ILE 3 HG13 0.00 -0.05 -0.18 -0.04 1.21 0.94 2bsdA1 ILE 3 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.52 2bsdA1 ILE 3 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.62 2bsdA1 LYS 4 H 0.07 0.60 0.28 -0.55 8.42 8.82 2bsdA1 LYS 4 HA -0.13 0.16 0.88 -0.75 4.32 4.47 2bsdA1 LYS 4 HB2 0.22 -0.07 0.16 -0.04 1.87 2.13 2bsdA1 LYS 4 HB3 -0.22 0.02 -0.02 -0.04 1.79 1.53 2bsdA1 LYS 4 HG2 0.01 0.04 -0.19 -0.04 1.46 1.27 2bsdA1 LYS 4 HG3 0.10 0.02 -0.07 -0.04 1.46 1.47 2bsdA1 LYS 4 HD2 0.16 -0.03 -0.04 -0.04 1.69 1.73 2bsdA1 LYS 4 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.62 2bsdA1 LYS 4 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2bsdA1 LYS 4 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 2bsdA1 ASN 5 H -0.29 0.25 0.17 -0.55 8.53 8.11 2bsdA1 ASN 5 HA 0.09 0.08 0.81 -0.75 4.76 4.99 2bsdA1 ASN 5 HB2 -0.27 0.06 0.12 -0.04 2.88 2.76 2bsdA1 ASN 5 HB3 -0.53 -0.01 -0.09 -0.04 2.79 2.12 2bsdA1 ASN 5 HD21 -0.31 -0.02 -0.01 -0.04 7.03 6.64 2bsdA1 ASN 5 HD22 -0.27 0.12 0.04 -0.04 7.74 7.58 2bsdA1 PHE 6 H 0.55 0.45 0.28 -0.55 8.34 9.07 2bsdA1 PHE 6 HA 0.10 0.24 1.04 -0.75 4.62 5.24 2bsdA1 PHE 6 HB2 0.41 0.01 0.07 -0.04 3.15 3.60 2bsdA1 PHE 6 HB3 0.14 -0.01 -0.01 -0.04 3.06 3.14 2bsdA1 PHE 6 HD2 0.17 0.02 -0.10 -0.04 7.28 7.32 2bsdA1 PHE 6 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.33 2bsdA1 PHE 6 HZ 0.08 0.00 -0.09 -0.04 7.32 7.27 2bsdA1 THR 7 H 0.35 0.29 0.22 -0.55 8.28 8.59 2bsdA1 THR 7 HA 0.05 0.12 0.58 -0.75 4.39 4.38 2bsdA1 THR 7 HB -0.17 -0.03 0.36 -0.04 4.32 4.44 2bsdA1 THR 7 HG23 0.09 0.06 0.07 -0.04 1.22 1.40 2bsdA1 PHE 8 H -0.04 0.76 -0.17 -0.55 8.34 8.34 2bsdA1 PHE 8 HA -0.01 0.13 0.94 -0.75 4.62 4.93 2bsdA1 PHE 8 HB2 -0.18 0.03 -0.29 -0.04 3.15 2.66 2bsdA1 PHE 8 HB3 -0.05 0.06 -0.10 -0.04 3.06 2.92 2bsdA1 PHE 8 HD2 0.04 -0.07 -0.24 -0.04 7.28 6.98 2bsdA1 PHE 8 HE2 0.14 -0.01 -0.22 -0.04 7.38 7.25 2bsdA1 PHE 8 HZ 0.05 -0.01 -0.19 -0.04 7.32 7.13 2bsdA1 PHE 9 H 0.17 0.30 0.06 -0.55 8.34 8.32 2bsdA1 PHE 9 HA 0.12 0.17 -0.14 -0.75 4.62 4.01 2bsdA1 PHE 9 HB2 0.06 -0.02 0.34 -0.04 3.15 3.49 2bsdA1 PHE 9 HB3 0.05 -0.01 0.13 -0.04 3.06 3.19 2bsdA1 PHE 9 HD2 0.06 -0.04 -0.03 -0.04 7.28 7.23 2bsdA1 PHE 9 HE2 0.02 0.00 0.02 -0.04 7.38 7.38 2bsdA1 PHE 9 HZ 0.01 -0.03 0.03 -0.04 7.32 7.30 2bsdA1 GLY 19 HA2 0.03 -0.04 0.47 -0.51 4.01 3.95 2bsdA1 GLY 19 HA3 0.00 -0.03 0.22 -0.51 4.01 3.70 2bsdA1 SER 20 H 0.03 0.15 23.16 -0.55 8.46 31.25 2bsdA1 SER 20 HA -0.04 0.11 0.28 -0.75 4.49 4.08 2bsdA1 SER 20 HB2 0.03 -0.02 0.26 -0.04 3.95 4.19 2bsdA1 SER 20 HB3 -0.09 0.19 -0.19 -0.04 3.93 3.81 2bsdA1 ASN 21 H -0.00 0.10 0.06 -0.55 8.53 8.14 2bsdA1 ASN 21 HA -0.02 0.12 0.57 -0.75 4.76 4.68 2bsdA1 ASN 21 HB2 0.02 0.12 0.24 -0.04 2.88 3.22 2bsdA1 ASN 21 HB3 0.02 0.04 0.16 -0.04 2.79 2.96 2bsdA1 ASN 21 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.91 2bsdA1 ASN 21 HD22 0.02 0.57 0.12 -0.04 7.74 8.40 2bsdA1 ASN 22 H -0.04 0.11 -0.33 -0.55 8.53 7.73 2bsdA1 ASN 22 HA -0.05 0.07 0.54 -0.75 4.76 4.56 2bsdA1 ASN 22 HB2 -0.06 0.22 0.11 -0.04 2.88 3.11 2bsdA1 ASN 22 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.74 2bsdA1 ASN 22 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2bsdA1 ASN 22 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2bsdA1 ASP 23 H -0.13 0.42 -0.04 -0.55 8.40 8.11 2bsdA1 ASP 23 HA -0.45 0.02 0.54 -0.75 4.63 3.98 2bsdA1 ASP 23 HB2 -0.17 0.08 0.17 -0.04 2.71 2.75 2bsdA1 ASP 23 HB3 -0.48 -0.01 0.01 -0.04 2.70 2.17 2bsdA1 GLY 24 H -0.14 0.54 -0.12 -0.55 8.43 8.16 2bsdA1 GLY 24 HA2 -0.01 0.21 0.47 -0.51 4.01 4.17 2bsdA1 GLY 24 HA3 -0.04 0.13 0.30 -0.51 4.01 3.88 2bsdA1 LYS 25 H -0.08 0.45 -0.21 -0.55 8.42 8.03 2bsdA1 LYS 25 HA -0.04 -0.00 0.42 -0.75 4.32 3.94 2bsdA1 LYS 25 HB2 -0.04 0.10 0.17 -0.04 1.87 2.06 2bsdA1 LYS 25 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 2bsdA1 LYS 25 HG2 0.04 -0.09 -0.01 -0.04 1.46 1.35 2bsdA1 LYS 25 HG3 0.02 0.19 0.08 -0.04 1.46 1.71 2bsdA1 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 2bsdA1 LYS 25 HD3 0.05 -0.08 -0.11 -0.04 1.68 1.50 2bsdA1 LYS 25 HE2 0.01 0.10 -0.15 -0.04 2.99 2.92 2bsdA1 LYS 25 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2bsdA1 LEU 26 H -0.15 0.56 -0.07 -0.55 8.37 8.16 2bsdA1 LEU 26 HA -0.06 -0.00 0.48 -0.75 4.35 4.01 2bsdA1 LEU 26 HB2 -0.12 -0.02 0.14 -0.04 1.64 1.60 2bsdA1 LEU 26 HB3 -0.34 0.13 0.27 -0.04 1.64 1.66 2bsdA1 LEU 26 HG -0.08 0.02 -0.16 -0.04 1.64 1.37 2bsdA1 LEU 26 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2bsdA1 LEU 26 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.71 2bsdA1 TYR 27 H -0.25 0.74 -0.07 -0.55 8.29 8.16 2bsdA1 TYR 27 HA -0.03 -0.01 0.41 -0.75 4.56 4.18 2bsdA1 TYR 27 HB2 -0.03 0.15 0.18 -0.04 3.06 3.33 2bsdA1 TYR 27 HB3 -0.02 -0.10 0.02 -0.04 2.98 2.84 2bsdA1 TYR 27 HD2 -0.02 0.10 -0.02 -0.04 7.15 7.17 2bsdA1 TYR 27 HE2 -0.03 -0.05 -0.02 -0.04 6.85 6.72 2bsdA1 MET 28 H 0.02 0.62 -0.15 -0.55 8.47 8.42 2bsdA1 MET 28 HA -0.02 -0.07 0.44 -0.75 4.52 4.12 2bsdA1 MET 28 HB2 -0.07 0.15 0.17 -0.04 2.15 2.35 2bsdA1 MET 28 HB3 -0.12 0.09 0.01 -0.04 2.03 1.97 2bsdA1 MET 28 HG2 -0.15 -0.13 -0.15 -0.04 2.63 2.16 2bsdA1 MET 28 HG3 -0.05 0.18 -0.16 -0.04 2.56 2.49 2bsdA1 MET 28 HE3 -0.88 0.04 -0.19 -0.04 2.10 1.03 2bsdA1 MET 29 H -0.01 0.49 -0.25 -0.55 8.47 8.16 2bsdA1 MET 29 HA -0.02 0.03 0.50 -0.75 4.52 4.28 2bsdA1 MET 29 HB2 -0.01 0.14 0.19 -0.04 2.15 2.44 2bsdA1 MET 29 HB3 -0.01 -0.06 0.04 -0.04 2.03 1.96 2bsdA1 MET 29 HG2 -0.02 -0.06 0.02 -0.04 2.63 2.53 2bsdA1 MET 29 HG3 -0.03 0.08 0.04 -0.04 2.56 2.61 2bsdA1 MET 29 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2bsdA1 LEU 30 H 0.04 0.48 -0.02 -0.55 8.37 8.32 2bsdA1 LEU 30 HA 0.01 0.02 0.46 -0.75 4.35 4.08 2bsdA1 LEU 30 HB2 0.08 0.06 0.17 -0.04 1.64 1.90 2bsdA1 LEU 30 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2bsdA1 LEU 30 HG 0.07 0.24 0.04 -0.04 1.64 1.94 2bsdA1 LEU 30 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 2bsdA1 LEU 30 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2bsdA1 THR 31 H 0.02 0.40 -0.21 -0.55 8.28 7.93 2bsdA1 THR 31 HA -0.01 0.13 0.62 -0.75 4.39 4.37 2bsdA1 THR 31 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 2bsdA1 THR 31 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 2bsdA1 GLY 32 H -0.01 0.22 -0.33 -0.55 8.43 7.76 2bsdA1 GLY 32 HA2 -0.02 0.06 0.36 -0.51 4.01 3.90 2bsdA1 GLY 32 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 2bsdA1 MET 33 H -0.04 0.49 0.18 -0.55 8.47 8.56 2bsdA1 MET 33 HA -0.03 0.19 0.97 -0.75 4.52 4.90 2bsdA1 MET 33 HB2 -0.04 0.02 0.02 -0.04 2.15 2.10 2bsdA1 MET 33 HB3 -0.03 0.06 -0.13 -0.04 2.03 1.89 2bsdA1 MET 33 HG2 -0.05 0.04 0.08 -0.04 2.63 2.67 2bsdA1 MET 33 HG3 -0.10 -0.04 -0.19 -0.04 2.56 2.18 2bsdA1 MET 33 HE3 -0.02 0.02 -0.18 -0.04 2.10 1.88 2bsdA1 ASP 34 H -0.03 0.11 0.10 -0.55 8.40 8.03 2bsdA1 ASP 34 HA -0.17 0.26 0.78 -0.75 4.63 4.75 2bsdA1 ASP 34 HB2 0.02 -0.08 0.19 -0.04 2.71 2.80 2bsdA1 ASP 34 HB3 -0.02 0.12 0.04 -0.04 2.70 2.80 2bsdA1 TYR 35 H 0.09 0.20 0.12 -0.55 8.29 8.15 2bsdA1 TYR 35 HA 0.04 0.08 0.42 -0.75 4.56 4.35 2bsdA1 TYR 35 HB2 0.03 0.09 0.06 -0.04 3.06 3.19 2bsdA1 TYR 35 HB3 0.04 -0.07 -0.02 -0.04 2.98 2.90 2bsdA1 TYR 35 HD2 0.03 0.00 0.04 -0.04 7.15 7.18 2bsdA1 TYR 35 HE2 0.02 0.04 0.03 -0.04 6.85 6.91 2bsdA1 ARG 36 H 0.08 0.04 -0.41 -0.55 8.46 7.62 2bsdA1 ARG 36 HA 0.10 0.14 0.79 -0.75 4.34 4.62 2bsdA1 ARG 36 HB2 0.06 0.00 0.04 -0.04 1.90 1.96 2bsdA1 ARG 36 HB3 0.05 0.04 0.17 -0.04 1.80 2.02 2bsdA1 ARG 36 HG2 0.08 -0.03 -0.12 -0.04 1.67 1.56 2bsdA1 ARG 36 HG3 0.10 -0.11 -0.12 -0.04 1.67 1.50 2bsdA1 ARG 36 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 2bsdA1 ARG 36 HD3 0.04 0.03 -0.04 -0.04 3.22 3.22 2bsdA1 THR 37 H 0.05 0.30 -0.19 -0.55 8.28 7.89 2bsdA1 THR 37 HA 0.04 0.20 0.71 -0.75 4.39 4.59 2bsdA1 THR 37 HB 0.02 -0.02 -0.10 -0.04 4.32 4.18 2bsdA1 THR 37 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.23 2bsdA1 ILE 38 H 0.02 0.25 0.27 -0.55 8.25 8.23 2bsdA1 ILE 38 HA -0.00 0.24 0.95 -0.75 4.18 4.61 2bsdA1 ILE 38 HB -0.07 0.12 0.10 -0.04 1.89 1.99 2bsdA1 ILE 38 HG12 -0.03 -0.06 -0.46 -0.04 1.49 0.89 2bsdA1 ILE 38 HG13 -0.01 -0.03 -0.16 -0.04 1.21 0.97 2bsdA1 ILE 38 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 2bsdA1 ILE 38 HD13 0.06 0.04 0.01 -0.04 0.88 0.95 2bsdA1 ARG 39 H -0.06 0.44 0.33 -0.55 8.46 8.61 2bsdA1 ARG 39 HA -0.06 0.17 0.56 -0.75 4.34 4.26 2bsdA1 ARG 39 HB2 -0.05 -0.10 0.09 -0.04 1.90 1.79 2bsdA1 ARG 39 HB3 -0.06 0.03 0.01 -0.04 1.80 1.75 2bsdA1 ARG 39 HG2 -0.03 -0.04 -0.15 -0.04 1.67 1.42 2bsdA1 ARG 39 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.55 2bsdA1 ARG 39 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.12 2bsdA1 ARG 39 HD3 -0.04 0.07 0.11 -0.04 3.22 3.33 2bsdA1 ARG 40 H -0.10 0.30 0.11 -0.55 8.46 8.21 2bsdA1 ARG 40 HA -0.22 0.31 0.94 -0.75 4.34 4.62 2bsdA1 ARG 40 HB2 -0.13 0.00 -0.21 -0.04 1.90 1.52 2bsdA1 ARG 40 HB3 -0.07 0.02 0.01 -0.04 1.80 1.72 2bsdA1 ARG 40 HG2 -0.19 0.07 -0.01 -0.04 1.67 1.49 2bsdA1 ARG 40 HG3 -0.10 -0.02 -0.06 -0.04 1.67 1.45 2bsdA1 ARG 40 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 2bsdA1 ARG 40 HD3 -0.09 -0.07 -0.36 -0.04 3.22 2.65 2bsdA1 LYS 41 H -0.26 0.61 0.26 -0.55 8.42 8.47 2bsdA1 LYS 41 HA -0.36 0.13 0.67 -0.75 4.32 4.00 2bsdA1 LYS 41 HB2 -0.49 0.08 -0.11 -0.04 1.87 1.30 2bsdA1 LYS 41 HB3 -0.73 -0.07 0.07 -0.04 1.79 1.02 2bsdA1 LYS 41 HG2 -2.24 -0.01 -0.08 -0.04 1.46 -0.91 2bsdA1 LYS 41 HG3 -2.04 -0.05 -0.40 -0.04 1.46 -1.07 2bsdA1 LYS 41 HD2 -0.49 -0.03 0.03 -0.04 1.69 1.16 2bsdA1 LYS 41 HD3 -0.48 0.01 0.03 -0.04 1.68 1.20 2bsdA1 LYS 41 HE2 -0.57 -0.04 -0.04 -0.04 2.99 2.29 2bsdA1 LYS 41 HE3 -0.54 0.09 -0.15 -0.04 2.99 2.35 2bsdA1 ASP 42 H -0.25 0.20 0.07 -0.55 8.40 7.88 2bsdA1 ASP 42 HA -0.09 0.10 0.95 -0.75 4.63 4.84 2bsdA1 ASP 42 HB2 -0.07 -0.03 0.15 -0.04 2.71 2.72 2bsdA1 ASP 42 HB3 0.01 0.26 -0.02 -0.04 2.70 2.91 2bsdA1 TRP 43 H 0.00 0.47 0.30 -0.55 7.97 8.19 2bsdA1 TRP 43 HA 0.01 0.05 0.53 -0.75 4.62 4.45 2bsdA1 TRP 43 HB2 0.02 0.05 0.11 -0.04 3.23 3.36 2bsdA1 TRP 43 HB3 0.01 -0.03 0.07 -0.04 3.23 3.24 2bsdA1 TRP 43 HD1 0.00 -0.00 -0.14 -0.04 7.22 7.04 2bsdA1 TRP 43 HE1 0.02 -0.05 -0.01 -0.04 10.20 10.12 2bsdA1 TRP 43 HE3 -0.00 0.02 0.01 -0.04 7.59 7.58 2bsdA1 TRP 43 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.33 2bsdA1 TRP 43 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 2bsdA1 TRP 43 HH2 -0.03 0.00 -0.04 -0.04 7.19 7.09 2bsdA1 SER 44 H 0.17 0.34 0.07 -0.55 8.46 8.50 2bsdA1 SER 44 HA 0.09 0.15 0.72 -0.75 4.49 4.69 2bsdA1 SER 44 HB2 0.14 -0.04 -0.01 -0.04 3.95 4.00 2bsdA1 SER 44 HB3 0.09 0.04 -0.16 -0.04 3.93 3.86 2bsdA1 SER 45 H 0.04 0.12 0.08 -0.55 8.46 8.16 2bsdA1 SER 45 HA 0.03 0.09 0.48 -0.75 4.49 4.34 2bsdA1 SER 45 HB2 0.02 -0.06 0.13 -0.04 3.95 4.00 2bsdA1 SER 45 HB3 0.01 0.17 -0.04 -0.04 3.93 4.02 2bsdA1 PRO 46 HA -0.04 0.07 0.77 -0.51 4.44 4.74 2bsdA1 PRO 46 HB2 -0.13 -0.02 -0.07 -0.04 2.28 2.03 2bsdA1 PRO 46 HB3 -0.39 0.02 -0.07 -0.04 2.02 1.55 2bsdA1 PRO 46 HG2 0.11 0.02 0.04 -0.04 2.03 2.16 2bsdA1 PRO 46 HG3 0.22 -0.01 0.08 -0.04 2.03 2.29 2bsdA1 PRO 46 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2bsdA1 PRO 46 HD3 0.06 0.23 0.29 -0.04 3.65 4.19 2bsdA1 LEU 47 H -0.08 0.61 0.30 -0.55 8.37 8.65 2bsdA1 LEU 47 HA -0.04 0.16 0.95 -0.75 4.35 4.67 2bsdA1 LEU 47 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.59 2bsdA1 LEU 47 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.62 2bsdA1 LEU 47 HG -0.00 0.08 -0.13 -0.04 1.64 1.55 2bsdA1 LEU 47 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2bsdA1 LEU 47 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 2bsdA1 ASN 48 H -0.04 0.18 0.14 -0.55 8.53 8.25 2bsdA1 ASN 48 HA -0.06 0.23 0.88 -0.75 4.76 5.06 2bsdA1 ASN 48 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.92 2bsdA1 ASN 48 HB3 -0.04 0.02 0.08 -0.04 2.79 2.81 2bsdA1 ASN 48 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.83 2bsdA1 ASN 48 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.67 2bsdA1 THR 49 H -0.03 0.48 0.14 -0.55 8.28 8.31 2bsdA1 THR 49 HA -0.02 0.03 0.42 -0.75 4.39 4.07 2bsdA1 THR 49 HB -0.01 0.07 0.11 -0.04 4.32 4.45 2bsdA1 THR 49 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 2bsdA1 ALA 50 H -0.01 0.11 0.12 -0.55 8.40 8.07 2bsdA1 ALA 50 HA -0.01 0.30 0.46 -0.75 4.34 4.33 2bsdA1 ALA 50 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2bsdA1 LEU 51 H -0.01 0.13 0.07 -0.55 8.37 8.01 2bsdA1 LEU 51 HA -0.01 0.10 0.53 -0.75 4.35 4.21 2bsdA1 LEU 51 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 2bsdA1 LEU 51 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 2bsdA1 LEU 51 HG -0.01 -0.03 -0.38 -0.04 1.64 1.18 2bsdA1 LEU 51 HD13 -0.00 0.03 -0.11 -0.04 0.93 0.80 2bsdA1 LEU 51 HD23 -0.01 0.01 -0.41 -0.04 0.89 0.45 2bsdA1 ASN 52 H -0.02 0.50 -0.34 -0.55 8.53 8.12 2bsdA1 ASN 52 HA -0.01 0.23 0.75 -0.75 4.76 4.98 2bsdA1 ASN 52 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.80 2bsdA1 ASN 52 HB3 -0.01 -0.01 -0.12 -0.04 2.79 2.62 2bsdA1 ASN 52 HD21 -0.00 -0.04 -0.19 -0.04 7.03 6.75 2bsdA1 ASN 52 HD22 -0.01 0.30 -0.18 -0.04 7.74 7.81 2bsdA1 VAL 53 H -0.03 0.54 0.19 -0.55 8.24 8.39 2bsdA1 VAL 53 HA -0.13 0.19 0.74 -0.75 4.13 4.18 2bsdA1 VAL 53 HB -0.17 -0.04 0.06 -0.04 2.12 1.93 2bsdA1 VAL 53 HG13 -0.60 -0.01 -0.31 -0.04 0.97 0.00 2bsdA1 VAL 53 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.62 2bsdA1 GLN 54 H -0.12 0.85 0.16 -0.55 8.47 8.81 2bsdA1 GLN 54 HA -0.02 0.23 0.84 -0.75 4.36 4.66 2bsdA1 GLN 54 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.01 2bsdA1 GLN 54 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 2bsdA1 GLN 54 HG2 0.03 -0.05 -0.61 -0.04 2.40 1.73 2bsdA1 GLN 54 HG3 0.04 0.03 -0.44 -0.04 2.39 1.99 2bsdA1 GLN 54 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.89 2bsdA1 GLN 54 HE22 0.03 0.13 -0.16 -0.04 7.69 7.65 2bsdA1 TYR 55 H 0.14 0.73 0.10 -0.55 8.29 8.71 2bsdA1 TYR 55 HA 0.06 0.01 0.74 -0.75 4.56 4.62 2bsdA1 TYR 55 HB2 0.09 0.06 0.13 -0.04 3.06 3.31 2bsdA1 TYR 55 HB3 0.08 -0.01 0.00 -0.04 2.98 3.01 2bsdA1 TYR 55 HD2 0.11 0.10 -0.02 -0.04 7.15 7.31 2bsdA1 TYR 55 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 2bsdA1 THR 56 H 0.11 0.19 0.02 -0.55 8.28 8.06 2bsdA1 THR 56 HA 0.08 0.01 0.42 -0.75 4.39 4.15 2bsdA1 THR 56 HB 0.07 -0.00 -0.06 -0.04 4.32 4.29 2bsdA1 THR 56 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 2bsdA1 ASN 57 H 0.15 0.11 -0.12 -0.55 8.53 8.12 2bsdA1 ASN 57 HA 0.15 0.28 0.55 -0.75 4.76 4.99 2bsdA1 ASN 57 HB2 0.12 0.14 -0.08 -0.04 2.88 3.02 2bsdA1 ASN 57 HB3 0.19 -0.13 0.09 -0.04 2.79 2.90 2bsdA1 ASN 57 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.90 2bsdA1 ASN 57 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 2bsdA1 THR 58 H 0.14 0.65 0.19 -0.55 8.28 8.71 2bsdA1 THR 58 HA 0.03 0.26 1.19 -0.75 4.39 5.12 2bsdA1 THR 58 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2bsdA1 THR 58 HG23 -0.18 0.00 -0.23 -0.04 1.22 0.77 2bsdA1 SER 59 H -0.02 0.50 0.37 -0.55 8.46 8.76 2bsdA1 SER 59 HA -0.18 0.21 1.01 -0.75 4.49 4.78 2bsdA1 SER 59 HB2 0.29 -0.02 0.15 -0.04 3.95 4.33 2bsdA1 SER 59 HB3 0.10 0.03 -0.03 -0.04 3.93 3.99 2bsdA1 ILE 60 H -0.71 0.73 0.42 -0.55 8.25 8.14 2bsdA1 ILE 60 HA -0.39 0.28 0.88 -0.75 4.18 4.20 2bsdA1 ILE 60 HB -1.27 -0.02 -0.01 -0.04 1.89 0.55 2bsdA1 ILE 60 HG12 -0.55 0.03 0.05 -0.04 1.49 0.99 2bsdA1 ILE 60 HG13 -0.51 -0.01 -0.62 -0.04 1.21 0.03 2bsdA1 ILE 60 HG23 -0.46 -0.01 -0.20 -0.04 0.93 0.22 2bsdA1 ILE 60 HD13 -1.14 -0.02 -0.15 -0.04 0.88 -0.47 2bsdA1 ILE 61 H -0.22 0.70 0.30 -0.55 8.25 8.49 2bsdA1 ILE 61 HA -0.13 0.44 0.71 -0.75 4.18 4.45 2bsdA1 ILE 61 HB -0.04 -0.09 0.11 -0.04 1.89 1.83 2bsdA1 ILE 61 HG12 0.15 0.01 -0.18 -0.04 1.49 1.43 2bsdA1 ILE 61 HG13 0.04 -0.06 -0.39 -0.04 1.21 0.76 2bsdA1 ILE 61 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.53 2bsdA1 ILE 61 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 2bsdA1 ALA 62 H 0.10 0.63 0.13 -0.55 8.40 8.71 2bsdA1 ALA 62 HA 0.07 0.21 0.78 -0.75 4.34 4.65 2bsdA1 ALA 62 HB3 0.24 0.03 -0.04 -0.04 1.41 1.59 2bsdA1 GLY 63 H 0.10 0.30 0.10 -0.55 8.43 8.38 2bsdA1 GLY 63 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 2bsdA1 GLY 63 HA3 0.27 0.05 0.46 -0.51 4.01 4.28 2bsdA1 GLY 64 H 0.02 0.07 -0.39 -0.55 8.43 7.59 2bsdA1 GLY 64 HA2 0.08 -0.01 0.12 -0.51 4.01 3.69 2bsdA1 GLY 64 HA3 0.05 0.28 0.46 -0.51 4.01 4.29 2bsdA1 ARG 65 H 0.10 0.42 -0.59 -0.55 8.46 7.84 2bsdA1 ARG 65 HA 0.01 0.13 0.91 -0.75 4.34 4.64 2bsdA1 ARG 65 HB2 0.21 -0.01 0.07 -0.04 1.90 2.12 2bsdA1 ARG 65 HB3 -0.63 0.03 -0.03 -0.04 1.80 1.13 2bsdA1 ARG 65 HG2 0.01 0.10 -0.07 -0.04 1.67 1.67 2bsdA1 ARG 65 HG3 -0.20 -0.07 -0.04 -0.04 1.67 1.32 2bsdA1 ARG 65 HD2 -0.50 0.37 0.08 -0.04 3.22 3.13 2bsdA1 ARG 65 HD3 -0.11 -0.04 -0.20 -0.04 3.22 2.83 2bsdA1 TYR 66 H 0.24 0.11 0.22 -0.55 8.29 8.30 2bsdA1 TYR 66 HA -0.04 0.34 0.91 -0.75 4.56 5.02 2bsdA1 TYR 66 HB2 -0.05 0.03 0.04 -0.04 3.06 3.05 2bsdA1 TYR 66 HB3 0.08 -0.11 0.17 -0.04 2.98 3.08 2bsdA1 TYR 66 HD2 0.01 -0.06 -0.15 -0.04 7.15 6.91 2bsdA1 TYR 66 HE2 -0.24 -0.01 -0.12 -0.04 6.85 6.43 2bsdA1 PHE 67 H -0.76 0.71 0.46 -0.55 8.34 8.19 2bsdA1 PHE 67 HA 0.17 0.10 0.58 -0.75 4.62 4.72 2bsdA1 PHE 67 HB2 -0.02 0.09 0.02 -0.04 3.15 3.20 2bsdA1 PHE 67 HB3 0.21 -0.03 0.01 -0.04 3.06 3.20 2bsdA1 PHE 67 HD2 0.09 0.02 -0.41 -0.04 7.28 6.95 2bsdA1 PHE 67 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 2bsdA1 PHE 67 HZ -0.09 -0.04 -0.15 -0.04 7.32 7.00 2bsdA1 GLU 68 H 0.25 0.67 0.35 -0.55 8.60 9.33 2bsdA1 GLU 68 HA -0.06 0.22 1.17 -0.75 4.29 4.87 2bsdA1 GLU 68 HB2 0.28 -0.02 0.10 -0.04 2.09 2.41 2bsdA1 GLU 68 HB3 0.14 0.04 -0.10 -0.04 1.99 2.02 2bsdA1 GLU 68 HG2 0.02 0.00 -0.13 -0.04 2.34 2.19 2bsdA1 GLU 68 HG3 0.05 -0.08 -0.31 -0.04 2.34 1.96 2bsdA1 LEU 69 H 0.03 0.86 0.34 -0.55 8.37 9.06 2bsdA1 LEU 69 HA 0.10 0.23 0.89 -0.75 4.35 4.82 2bsdA1 LEU 69 HB2 0.05 -0.14 0.20 -0.04 1.64 1.71 2bsdA1 LEU 69 HB3 0.12 0.03 0.03 -0.04 1.64 1.78 2bsdA1 LEU 69 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 2bsdA1 LEU 69 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 2bsdA1 LEU 69 HD23 0.12 0.02 -0.19 -0.04 0.89 0.80 2bsdA1 LEU 70 H 0.09 0.88 0.18 -0.55 8.37 8.98 2bsdA1 LEU 70 HA 0.10 0.21 0.85 -0.75 4.35 4.77 2bsdA1 LEU 70 HB2 0.08 0.06 0.10 -0.04 1.64 1.83 2bsdA1 LEU 70 HB3 0.08 -0.01 0.02 -0.04 1.64 1.69 2bsdA1 LEU 70 HG 0.12 -0.08 -0.42 -0.04 1.64 1.22 2bsdA1 LEU 70 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 2bsdA1 LEU 70 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 2bsdA1 ASN 71 H 0.10 0.28 0.27 -0.55 8.53 8.63 2bsdA1 ASN 71 HA 0.07 -0.08 0.19 -0.75 4.76 4.19 2bsdA1 ASN 71 HB2 0.05 0.16 0.13 -0.04 2.88 3.18 2bsdA1 ASN 71 HB3 0.04 -0.08 0.18 -0.04 2.79 2.90 2bsdA1 ASN 71 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 2bsdA1 ASN 71 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2bsdA1 GLU 72 H 0.14 0.39 -0.11 -0.55 8.60 8.47 2bsdA1 GLU 72 HA 0.08 0.22 0.81 -0.75 4.29 4.65 2bsdA1 GLU 72 HB2 0.10 0.28 -0.20 -0.04 2.09 2.22 2bsdA1 GLU 72 HB3 0.17 -0.15 0.01 -0.04 1.99 1.98 2bsdA1 GLU 72 HG2 0.10 -0.08 -0.17 -0.04 2.34 2.15 2bsdA1 GLU 72 HG3 0.14 -0.03 -0.36 -0.04 2.34 2.05 2bsdA1 THR 73 H 0.07 0.24 0.11 -0.55 8.28 8.15 2bsdA1 THR 73 HA 0.07 0.27 0.87 -0.75 4.39 4.84 2bsdA1 THR 73 HB 0.04 0.01 0.06 -0.04 4.32 4.39 2bsdA1 THR 73 HG23 0.02 -0.02 -0.33 -0.04 1.22 0.84 2bsdA1 VAL 74 H 0.09 0.58 0.29 -0.55 8.24 8.64 2bsdA1 VAL 74 HA 0.08 0.16 0.85 -0.75 4.13 4.47 2bsdA1 VAL 74 HB 0.12 -0.07 -0.00 -0.04 2.12 2.13 2bsdA1 VAL 74 HG13 0.09 0.06 -0.25 -0.04 0.97 0.83 2bsdA1 VAL 74 HG23 0.28 0.02 -0.15 -0.04 0.95 1.07 2bsdA1 ALA 75 H 0.04 0.15 0.10 -0.55 8.40 8.14 2bsdA1 ALA 75 HA 0.01 0.17 0.71 -0.75 4.34 4.48 2bsdA1 ALA 75 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2bsdA1 LEU 76 H 0.01 0.70 0.29 -0.55 8.37 8.81 2bsdA1 LEU 76 HA 0.01 0.11 0.72 -0.75 4.35 4.44 2bsdA1 LEU 76 HB2 -0.01 -0.03 -0.26 -0.04 1.64 1.30 2bsdA1 LEU 76 HB3 -0.01 0.04 -0.13 -0.04 1.64 1.49 2bsdA1 LEU 76 HG -0.00 0.05 -0.41 -0.04 1.64 1.24 2bsdA1 LEU 76 HD13 -0.03 -0.02 -0.39 -0.04 0.93 0.45 2bsdA1 LEU 76 HD23 -0.00 0.01 -0.28 -0.04 0.89 0.58 2bsdA1 LYS 77 H 0.01 0.11 0.02 -0.55 8.42 8.01 2bsdA1 LYS 77 HA 0.01 0.14 0.86 -0.75 4.32 4.57 2bsdA1 LYS 77 HB2 0.01 0.01 0.04 -0.04 1.87 1.90 2bsdA1 LYS 77 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2bsdA1 LYS 77 HG2 0.02 -0.06 -0.19 -0.04 1.46 1.19 2bsdA1 LYS 77 HG3 0.01 0.21 -0.36 -0.04 1.46 1.28 2bsdA1 LYS 77 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2bsdA1 LYS 77 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.54 2bsdA1 LYS 77 HE2 0.01 0.12 -0.08 -0.04 2.99 3.00 2bsdA1 LYS 77 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2bsdA1 GLY 78 H 0.00 0.10 0.08 -0.55 8.43 8.07 2bsdA1 GLY 78 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 2bsdA1 GLY 78 HA3 -0.00 0.04 0.27 -0.51 4.01 3.80 2bsdA1 ASP 79 H -0.01 0.47 -0.15 -0.55 8.40 8.17 2bsdA1 ASP 79 HA -0.01 0.14 0.18 -0.75 4.63 4.19 2bsdA1 ASP 79 HB2 0.00 0.02 -0.49 -0.04 2.71 2.20 2bsdA1 ASP 79 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 2bsdA1 SER 80 H -0.01 0.14 0.02 -0.55 8.46 8.07 2bsdA1 SER 80 HA 0.00 0.12 0.64 -0.75 4.49 4.49 2bsdA1 SER 80 HB2 0.03 -0.05 0.04 -0.04 3.95 3.92 2bsdA1 SER 80 HB3 0.01 0.13 -0.24 -0.04 3.93 3.80 2bsdA1 VAL 81 H 0.02 0.21 0.12 -0.55 8.24 8.05 2bsdA1 VAL 81 HA -0.10 0.10 0.81 -0.75 4.13 4.18 2bsdA1 VAL 81 HB 0.03 0.04 0.13 -0.04 2.12 2.27 2bsdA1 VAL 81 HG13 -0.36 -0.00 -0.18 -0.04 0.97 0.39 2bsdA1 VAL 81 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2bsdA1 ASN 82 H -0.13 0.83 0.24 -0.55 8.53 8.92 2bsdA1 ASN 82 HA 0.03 0.23 0.80 -0.75 4.76 5.06 2bsdA1 ASN 82 HB2 -0.06 0.12 0.19 -0.04 2.88 3.09 2bsdA1 ASN 82 HB3 -0.01 -0.07 -0.09 -0.04 2.79 2.58 2bsdA1 ASN 82 HD21 -0.01 0.37 -0.08 -0.04 7.03 7.27 2bsdA1 ASN 82 HD22 -0.04 0.18 -0.06 -0.04 7.74 7.78 2bsdA1 TYR 83 H 0.26 0.73 0.26 -0.55 8.29 8.99 2bsdA1 TYR 83 HA -0.06 0.22 0.96 -0.75 4.56 4.92 2bsdA1 TYR 83 HB2 0.17 0.09 -0.04 -0.04 3.06 3.24 2bsdA1 TYR 83 HB3 -0.02 -0.07 -0.08 -0.04 2.98 2.76 2bsdA1 TYR 83 HD2 -0.01 0.13 -0.19 -0.04 7.15 7.05 2bsdA1 TYR 83 HE2 0.00 0.09 -0.10 -0.04 6.85 6.80 2bsdA1 ILE 84 H -0.16 0.72 0.30 -0.55 8.25 8.57 2bsdA1 ILE 84 HA 0.02 0.28 0.80 -0.75 4.18 4.53 2bsdA1 ILE 84 HB -0.65 -0.16 0.16 -0.04 1.89 1.20 2bsdA1 ILE 84 HG12 -0.13 0.09 -0.17 -0.04 1.49 1.24 2bsdA1 ILE 84 HG13 -0.05 -0.02 -0.14 -0.04 1.21 0.96 2bsdA1 ILE 84 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 2bsdA1 ILE 84 HD13 0.01 -0.00 -0.23 -0.04 0.88 0.62 2bsdA1 HIS 85 H 0.21 0.73 0.43 -0.55 8.41 9.22 2bsdA1 HIS 85 HA 0.11 0.19 0.97 -0.75 4.63 5.15 2bsdA1 HIS 85 HB2 0.06 -0.02 0.02 -0.04 3.26 3.28 2bsdA1 HIS 85 HB3 0.09 0.04 -0.20 -0.04 3.20 3.08 2bsdA1 HIS 85 HD2 0.05 -0.02 -0.45 -0.04 6.97 6.52 2bsdA1 HIS 85 HE1 0.07 0.25 0.05 -0.04 7.75 8.07 2bsdA1 ALA 86 H 0.37 0.62 0.33 -0.55 8.40 9.17 2bsdA1 ALA 86 HA 0.21 0.25 0.93 -0.75 4.34 4.96 2bsdA1 ALA 86 HB3 0.25 -0.00 0.03 -0.04 1.41 1.65 2bsdA1 ASN 87 H 0.04 0.76 0.29 -0.55 8.53 9.08 2bsdA1 ASN 87 HA 0.08 0.34 1.11 -0.75 4.76 5.54 2bsdA1 ASN 87 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2bsdA1 ASN 87 HB3 0.02 -0.01 -0.08 -0.04 2.79 2.68 2bsdA1 ASN 87 HD21 0.07 -0.08 -0.24 -0.04 7.03 6.74 2bsdA1 ASN 87 HD22 0.05 0.07 -0.37 -0.04 7.74 7.45 2bsdA1 ILE 88 H 0.06 0.66 0.29 -0.55 8.25 8.71 2bsdA1 ILE 88 HA -0.03 0.45 1.13 -0.75 4.18 4.98 2bsdA1 ILE 88 HB 0.12 -0.09 0.14 -0.04 1.89 2.02 2bsdA1 ILE 88 HG12 0.25 0.03 -0.15 -0.04 1.49 1.58 2bsdA1 ILE 88 HG13 -0.08 0.07 -0.27 -0.04 1.21 0.88 2bsdA1 ILE 88 HG23 0.24 -0.00 -0.19 -0.04 0.93 0.93 2bsdA1 ILE 88 HD13 0.16 -0.03 -0.32 -0.04 0.88 0.65 2bsdA1 ASP 89 H -0.02 0.90 0.29 -0.55 8.40 9.02 2bsdA1 ASP 89 HA 0.03 0.12 0.95 -0.75 4.63 4.97 2bsdA1 ASP 89 HB2 -0.00 0.01 -0.06 -0.04 2.71 2.62 2bsdA1 ASP 89 HB3 -0.01 0.10 0.18 -0.04 2.70 2.92 2bsdA1 LEU 90 H 0.06 0.24 0.13 -0.55 8.37 8.25 2bsdA1 LEU 90 HA 0.12 0.15 0.23 -0.75 4.35 4.09 2bsdA1 LEU 90 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 2bsdA1 LEU 90 HB3 0.12 0.05 0.06 -0.04 1.64 1.83 2bsdA1 LEU 90 HG 0.11 -0.04 0.02 -0.04 1.64 1.70 2bsdA1 LEU 90 HD13 0.07 0.01 0.04 -0.04 0.93 1.01 2bsdA1 LEU 90 HD23 0.27 0.02 -0.06 -0.04 0.89 1.09 2bsdA1 THR 91 H 0.03 0.04 -0.18 -0.55 8.28 7.62 2bsdA1 THR 91 HA 0.02 0.09 0.45 -0.75 4.39 4.20 2bsdA1 THR 91 HB 0.01 0.02 0.07 -0.04 4.32 4.37 2bsdA1 THR 91 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2bsdA1 GLN 92 H 0.01 0.32 -0.47 -0.55 8.47 7.78 2bsdA1 GLN 92 HA -0.01 0.04 0.54 -0.75 4.36 4.17 2bsdA1 GLN 92 HB2 -0.03 0.22 0.08 -0.04 2.15 2.38 2bsdA1 GLN 92 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.88 2bsdA1 GLN 92 HG2 -0.01 -0.10 -0.05 -0.04 2.40 2.20 2bsdA1 GLN 92 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.36 2bsdA1 GLN 92 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2bsdA1 GLN 92 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 2bsdA1 THR 93 H 0.00 0.35 0.06 -0.55 8.28 8.14 2bsdA1 THR 93 HA 0.06 0.10 0.15 -0.75 4.39 3.94 2bsdA1 THR 93 HB -0.02 -0.08 0.13 -0.04 4.32 4.31 2bsdA1 THR 93 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2bsdA1 ALA 94 H -0.01 0.01 -0.15 -0.55 8.40 7.70 2bsdA1 ALA 94 HA 0.01 0.10 0.43 -0.75 4.34 4.12 2bsdA1 ALA 94 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 2bsdA1 ASN 95 H -0.04 0.07 -0.29 -0.55 8.53 7.72 2bsdA1 ASN 95 HA -0.12 0.19 0.78 -0.75 4.76 4.86 2bsdA1 ASN 95 HB2 -0.06 -0.06 0.16 -0.04 2.88 2.89 2bsdA1 ASN 95 HB3 -0.08 0.07 0.13 -0.04 2.79 2.86 2bsdA1 ASN 95 HD21 -0.03 0.00 -0.10 -0.04 7.03 6.86 2bsdA1 ASN 95 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.57 2bsdA1 PRO 96 HA -0.09 0.17 0.47 -0.51 4.44 4.48 2bsdA1 PRO 96 HB2 -0.22 -0.12 -0.15 -0.04 2.28 1.76 2bsdA1 PRO 96 HB3 -0.05 0.07 -0.06 -0.04 2.02 1.94 2bsdA1 PRO 96 HG2 -0.96 -0.06 -0.06 -0.04 2.03 0.91 2bsdA1 PRO 96 HG3 -0.37 0.03 -0.05 -0.04 2.03 1.60 2bsdA1 PRO 96 HD2 -0.27 0.08 0.02 -0.04 3.68 3.47 2bsdA1 PRO 96 HD3 -0.11 0.33 -0.26 -0.04 3.65 3.56 2bsdA1 VAL 97 H -0.33 0.14 -0.26 -0.55 8.24 7.24 2bsdA1 VAL 97 HA -0.25 0.35 1.04 -0.75 4.13 4.52 2bsdA1 VAL 97 HB -0.55 -0.02 -0.04 -0.04 2.12 1.47 2bsdA1 VAL 97 HG13 -0.90 -0.02 -0.22 -0.04 0.97 -0.21 2bsdA1 VAL 97 HG23 -0.81 -0.01 -0.23 -0.04 0.95 -0.14 2bsdA1 SER 98 H -0.11 0.59 0.36 -0.55 8.46 8.75 2bsdA1 SER 98 HA -0.06 0.14 0.69 -0.75 4.49 4.51 2bsdA1 SER 98 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 2bsdA1 SER 98 HB3 -0.05 0.08 -0.13 -0.04 3.93 3.79 2bsdA1 LEU 99 H 0.03 0.20 0.18 -0.55 8.37 8.23 2bsdA1 LEU 99 HA 0.13 0.37 1.15 -0.75 4.35 5.24 2bsdA1 LEU 99 HB2 0.11 -0.01 0.02 -0.04 1.64 1.73 2bsdA1 LEU 99 HB3 0.17 0.01 0.00 -0.04 1.64 1.78 2bsdA1 LEU 99 HG 0.08 -0.04 -0.20 -0.04 1.64 1.43 2bsdA1 LEU 99 HD13 0.18 -0.00 -0.16 -0.04 0.93 0.90 2bsdA1 LEU 99 HD23 0.23 0.02 -0.14 -0.04 0.89 0.95 2bsdA1 SER 100 H 0.14 0.48 0.33 -0.55 8.46 8.86 2bsdA1 SER 100 HA 0.06 0.16 0.76 -0.75 4.49 4.71 2bsdA1 SER 100 HB2 0.01 0.05 -0.00 -0.04 3.95 3.97 2bsdA1 SER 100 HB3 0.02 0.05 -0.14 -0.04 3.93 3.83 2bsdA1 ALA 101 H 0.05 0.25 0.17 -0.55 8.40 8.33 2bsdA1 ALA 101 HA 0.10 0.19 0.80 -0.75 4.34 4.68 2bsdA1 ALA 101 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2bsdA1 GLU 102 H 0.18 0.50 0.27 -0.55 8.60 9.00 2bsdA1 GLU 102 HA 0.04 0.18 0.94 -0.75 4.29 4.70 2bsdA1 GLU 102 HB2 0.03 0.13 0.08 -0.04 2.09 2.28 2bsdA1 GLU 102 HB3 -0.04 -0.08 0.12 -0.04 1.99 1.95 2bsdA1 GLU 102 HG2 -0.05 0.10 -0.26 -0.04 2.34 2.09 2bsdA1 GLU 102 HG3 -0.03 -0.05 -0.51 -0.04 2.34 1.70 2bsdA1 THR 103 H 0.04 0.15 0.18 -0.55 8.28 8.10 2bsdA1 THR 103 HA 0.14 0.21 0.49 -0.75 4.39 4.48 2bsdA1 THR 103 HB 0.05 0.03 0.16 -0.04 4.32 4.52 2bsdA1 THR 103 HG23 0.03 0.00 0.03 -0.04 1.22 1.25 2bsdA1 ALA 104 H 0.02 0.14 -0.20 -0.55 8.40 7.82 2bsdA1 ALA 104 HA -0.52 0.15 0.56 -0.75 4.34 3.79 2bsdA1 ALA 104 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.19 2bsdA1 ASN 105 H -0.76 0.18 0.08 -0.55 8.53 7.49 2bsdA1 ASN 105 HA -0.04 0.03 0.65 -0.75 4.76 4.66 2bsdA1 ASN 105 HB2 -0.33 0.03 0.11 -0.04 2.88 2.65 2bsdA1 ASN 105 HB3 -0.17 0.05 0.19 -0.04 2.79 2.82 2bsdA1 ASN 105 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 2bsdA1 ASN 105 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2bsdA1 ASN 106 H 0.71 0.16 0.05 -0.55 8.53 8.90 2bsdA1 ASN 106 HA 0.02 0.28 0.77 -0.75 4.76 5.08 2bsdA1 ASN 106 HB2 -0.22 -0.02 -0.00 -0.04 2.88 2.60 2bsdA1 ASN 106 HB3 -0.05 0.02 0.09 -0.04 2.79 2.81 2bsdA1 ASN 106 HD21 -0.07 -0.09 -0.08 -0.04 7.03 6.75 2bsdA1 ASN 106 HD22 -0.19 -0.00 -0.05 -0.04 7.74 7.46 2bsdA1 SER 107 H 0.15 0.00 -0.24 -0.55 8.46 7.82 2bsdA1 SER 107 HA 0.15 0.21 0.40 -0.75 4.49 4.49 2bsdA1 SER 107 HB2 0.06 0.05 0.10 -0.04 3.95 4.12 2bsdA1 SER 107 HB3 0.08 0.05 0.16 -0.04 3.93 4.18 2bsdA1 ASN 108 H 0.08 0.27 0.44 -0.55 8.53 8.77 2bsdA1 ASN 108 HA 0.03 0.28 0.97 -0.75 4.76 5.29 2bsdA1 ASN 108 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 2bsdA1 ASN 108 HB3 0.02 0.15 0.04 -0.04 2.79 2.96 2bsdA1 ASN 108 HD21 0.01 0.49 0.24 -0.04 7.03 7.73 2bsdA1 ASN 108 HD22 0.00 -0.01 0.09 -0.04 7.74 7.78 2bsdA1 GLY 109 H 0.07 0.15 0.12 -0.55 8.43 8.23 2bsdA1 GLY 109 HA2 0.13 0.05 0.15 -0.51 4.01 3.82 2bsdA1 GLY 109 HA3 0.07 0.06 0.26 -0.51 4.01 3.89 2bsdA1 VAL 110 H -0.02 -0.03 -0.23 -0.55 8.24 7.40 2bsdA1 VAL 110 HA -0.12 0.10 0.36 -0.75 4.13 3.71 2bsdA1 VAL 110 HB -0.05 -0.05 -0.16 -0.04 2.12 1.82 2bsdA1 VAL 110 HG13 -0.08 -0.05 -0.37 -0.04 0.97 0.44 2bsdA1 VAL 110 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 2bsdA1 ASP 111 H -0.24 0.20 0.10 -0.55 8.40 7.91 2bsdA1 ASP 111 HA -1.44 0.08 0.54 -0.75 4.63 3.07 2bsdA1 ASP 111 HB2 -0.22 0.11 0.14 -0.04 2.71 2.69 2bsdA1 ASP 111 HB3 -0.14 0.02 0.21 -0.04 2.70 2.74 2bsdA1 ILE 112 H -0.31 0.35 0.11 -0.55 8.25 7.84 2bsdA1 ILE 112 HA -0.05 0.24 0.33 -0.75 4.18 3.95 2bsdA1 ILE 112 HB 0.04 0.00 0.12 -0.04 1.89 2.00 2bsdA1 ILE 112 HG12 0.09 0.05 -0.19 -0.04 1.49 1.39 2bsdA1 ILE 112 HG13 0.11 0.01 -0.02 -0.04 1.21 1.26 2bsdA1 ILE 112 HG23 -0.02 0.05 -0.16 -0.04 0.93 0.76 2bsdA1 ILE 112 HD13 0.15 -0.02 0.08 -0.04 0.88 1.04 2bsdA1 ASN 113 H 0.07 0.01 -0.25 -0.55 8.53 7.81 2bsdA1 ASN 113 HA 0.05 0.16 0.77 -0.75 4.76 4.99 2bsdA1 ASN 113 HB2 0.20 -0.05 0.02 -0.04 2.88 3.01 2bsdA1 ASN 113 HB3 0.06 0.10 0.11 -0.04 2.79 3.02 2bsdA1 ASN 113 HD21 0.12 0.57 0.01 -0.04 7.03 7.68 2bsdA1 ASN 113 HD22 0.22 -0.09 -0.10 -0.04 7.74 7.73 2bsdA1 ASN 114 H 0.01 0.12 -0.19 -0.55 8.53 7.92 2bsdA1 ASN 114 HA 0.02 0.22 0.94 -0.75 4.76 5.19 2bsdA1 ASN 114 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 2bsdA1 ASN 114 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 2bsdA1 ASN 114 HD21 0.08 0.03 -0.08 -0.04 7.03 7.01 2bsdA1 ASN 114 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 2bsdA1 GLY 115 H -0.02 0.25 0.03 -0.55 8.43 8.14 2bsdA1 GLY 115 HA2 -0.01 0.12 0.71 -0.51 4.01 4.33 2bsdA1 GLY 115 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 2bsdA1 SER 116 H -0.01 0.10 0.15 -0.55 8.46 8.15 2bsdA1 SER 116 HA -0.00 0.22 0.88 -0.75 4.49 4.84 2bsdA1 SER 116 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 2bsdA1 SER 116 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2bsdA1 GLY 117 H -0.00 0.12 0.17 -0.55 8.43 8.18 2bsdA1 GLY 117 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 2bsdA1 GLY 117 HA3 -0.02 0.21 0.78 -0.51 4.01 4.47 2bsdA1 VAL 118 H -0.01 0.19 0.12 -0.55 8.24 8.00 2bsdA1 VAL 118 HA 0.01 0.34 1.03 -0.75 4.13 4.75 2bsdA1 VAL 118 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 2bsdA1 VAL 118 HG13 0.01 0.02 -0.32 -0.04 0.97 0.64 2bsdA1 VAL 118 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 2bsdA1 LEU 119 H 0.03 0.49 0.25 -0.55 8.37 8.60 2bsdA1 LEU 119 HA 0.03 -0.02 0.79 -0.75 4.35 4.39 2bsdA1 LEU 119 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 2bsdA1 LEU 119 HB3 0.09 0.02 0.20 -0.04 1.64 1.91 2bsdA1 LEU 119 HG 0.14 -0.01 -0.35 -0.04 1.64 1.38 2bsdA1 LEU 119 HD13 0.11 0.07 0.07 -0.04 0.93 1.14 2bsdA1 LEU 119 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.00 2bsdA1 LYS 120 H 0.07 0.09 0.28 -0.55 8.42 8.30 2bsdA1 LYS 120 HA 0.14 0.36 0.93 -0.75 4.32 4.99 2bsdA1 LYS 120 HB2 0.09 0.01 0.14 -0.04 1.87 2.08 2bsdA1 LYS 120 HB3 0.15 -0.01 -0.09 -0.04 1.79 1.80 2bsdA1 LYS 120 HG2 0.03 0.02 -0.15 -0.04 1.46 1.32 2bsdA1 LYS 120 HG3 0.03 -0.00 -0.28 -0.04 1.46 1.17 2bsdA1 LYS 120 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.55 2bsdA1 LYS 120 HD3 -0.01 0.08 -0.00 -0.04 1.68 1.71 2bsdA1 LYS 120 HE2 -0.12 -0.00 -0.06 -0.04 2.99 2.77 2bsdA1 LYS 120 HE3 -0.18 -0.03 -0.12 -0.04 2.99 2.62 2bsdA1 VAL 121 H 0.21 0.69 0.25 -0.55 8.24 8.84 2bsdA1 VAL 121 HA 0.13 0.07 0.89 -0.75 4.13 4.47 2bsdA1 VAL 121 HB 0.16 -0.02 -0.13 -0.04 2.12 2.10 2bsdA1 VAL 121 HG13 0.10 0.08 -0.09 -0.04 0.97 1.02 2bsdA1 VAL 121 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 2bsdA1 CYS 122 H -0.01 0.12 0.12 -0.55 8.50 8.18 2bsdA1 CYS 122 HA -0.37 0.23 0.74 -0.75 4.58 4.43 2bsdA1 CYS 122 HB2 -0.64 -0.13 0.01 -0.04 2.97 2.18 2bsdA1 CYS 122 HB3 -0.11 0.02 0.12 -0.04 2.97 2.95 2bsdA1 PHE 123 H -0.33 0.54 0.41 -0.55 8.34 8.41 2bsdA1 PHE 123 HA -0.03 0.21 0.91 -0.75 4.62 4.95 2bsdA1 PHE 123 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 2bsdA1 PHE 123 HB3 -0.03 0.02 -0.17 -0.04 3.06 2.84 2bsdA1 PHE 123 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.04 2bsdA1 PHE 123 HE2 -0.30 0.01 -0.30 -0.04 7.38 6.75 2bsdA1 PHE 123 HZ -0.43 0.00 -0.17 -0.04 7.32 6.69 2bsdA1 ASP 124 H -0.49 0.28 0.33 -0.55 8.40 7.97 2bsdA1 ASP 124 HA -0.09 0.17 0.89 -0.75 4.63 4.85 2bsdA1 ASP 124 HB2 -0.67 -0.04 -0.12 -0.04 2.71 1.84 2bsdA1 ASP 124 HB3 -0.18 -0.01 -0.12 -0.04 2.70 2.34 2bsdA1 ILE 125 H -0.10 0.61 0.27 -0.55 8.25 8.49 2bsdA1 ILE 125 HA -0.30 0.27 0.99 -0.75 4.18 4.39 2bsdA1 ILE 125 HB -0.13 0.07 0.16 -0.04 1.89 1.95 2bsdA1 ILE 125 HG12 -0.21 -0.01 -0.11 -0.04 1.49 1.11 2bsdA1 ILE 125 HG13 -0.07 -0.08 -0.42 -0.04 1.21 0.59 2bsdA1 ILE 125 HG23 -0.40 -0.01 -0.18 -0.04 0.93 0.30 2bsdA1 ILE 125 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2bsdA1 VAL 126 H -0.20 0.88 0.30 -0.55 8.24 8.68 2bsdA1 VAL 126 HA -0.09 0.22 1.18 -0.75 4.13 4.69 2bsdA1 VAL 126 HB -0.07 -0.03 0.06 -0.04 2.12 2.04 2bsdA1 VAL 126 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 2bsdA1 VAL 126 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.60 2bsdA1 THR 127 H -0.07 0.78 0.39 -0.55 8.28 8.83 2bsdA1 THR 127 HA -0.07 0.27 1.05 -0.75 4.39 4.89 2bsdA1 THR 127 HB -0.05 -0.10 0.14 -0.04 4.32 4.27 2bsdA1 THR 127 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 2bsdA1 THR 128 H -0.03 0.65 0.40 -0.55 8.28 8.75 2bsdA1 THR 128 HA -0.02 0.10 1.25 -0.75 4.39 4.96 2bsdA1 THR 128 HB -0.02 0.12 0.06 -0.04 4.32 4.44 2bsdA1 THR 128 HG23 -0.03 -0.01 -0.31 -0.04 1.22 0.84 2bsdA1 SER 129 H -0.01 0.68 0.30 -0.55 8.46 8.88 2bsdA1 SER 129 HA -0.01 0.22 0.77 -0.75 4.49 4.72 2bsdA1 SER 129 HB2 -0.01 -0.03 0.22 -0.04 3.95 4.10 2bsdA1 SER 129 HB3 -0.01 0.11 0.08 -0.04 3.93 4.07 2bsdA1 GLY 130 H -0.01 0.19 0.15 -0.55 8.43 8.22 2bsdA1 GLY 130 HA2 -0.00 0.10 0.49 -0.51 4.01 4.09 2bsdA1 GLY 130 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2bsdA1 THR 131 H -0.01 -0.07 -0.17 -0.55 8.28 7.48 2bsdA1 THR 131 HA -0.01 0.26 0.88 -0.75 4.39 4.78 2bsdA1 THR 131 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2bsdA1 THR 131 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.03 2bsdA1 GLY 132 H -0.01 -0.01 -0.07 -0.55 8.43 7.79 2bsdA1 GLY 132 HA2 -0.01 0.34 0.41 -0.51 4.01 4.23 2bsdA1 GLY 132 HA3 -0.01 0.07 0.14 -0.51 4.01 3.70 2bsdA1 VAL 133 H -0.02 0.24 0.11 -0.55 8.24 8.01 2bsdA1 VAL 133 HA -0.03 0.15 0.72 -0.75 4.13 4.21 2bsdA1 VAL 133 HB -0.03 -0.02 0.09 -0.04 2.12 2.11 2bsdA1 VAL 133 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 2bsdA1 VAL 133 HG23 -0.04 0.04 -0.07 -0.04 0.95 0.83 2bsdA1 THR 134 H -0.03 0.66 0.38 -0.55 8.28 8.74 2bsdA1 THR 134 HA -0.02 0.20 0.96 -0.75 4.39 4.78 2bsdA1 THR 134 HB -0.02 0.01 -0.00 -0.04 4.32 4.27 2bsdA1 THR 134 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.98 2bsdA1 SER 135 H -0.03 0.32 0.26 -0.55 8.46 8.47 2bsdA1 SER 135 HA -0.03 0.10 0.40 -0.75 4.49 4.20 2bsdA1 SER 135 HB2 -0.03 0.07 0.12 -0.04 3.95 4.07 2bsdA1 SER 135 HB3 -0.02 0.14 -0.07 -0.04 3.93 3.93 2bsdA1 THR 136 H -0.03 0.24 0.20 -0.55 8.28 8.15 2bsdA1 THR 136 HA -0.06 0.29 1.03 -0.75 4.39 4.90 2bsdA1 THR 136 HB -0.03 0.01 0.09 -0.04 4.32 4.35 2bsdA1 THR 136 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 2bsdA1 LYS 137 H -0.05 0.54 0.30 -0.55 8.42 8.65 2bsdA1 LYS 137 HA -0.02 0.15 0.75 -0.75 4.32 4.45 2bsdA1 LYS 137 HB2 -0.04 0.00 -0.23 -0.04 1.87 1.56 2bsdA1 LYS 137 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.68 2bsdA1 LYS 137 HG2 -0.02 0.15 -0.11 -0.04 1.46 1.44 2bsdA1 LYS 137 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 2bsdA1 LYS 137 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2bsdA1 LYS 137 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 2bsdA1 LYS 137 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2bsdA1 LYS 137 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2bsdA1 PRO 138 HA 0.02 0.08 0.68 -0.51 4.44 4.70 2bsdA1 PRO 138 HB2 0.02 0.18 -0.01 -0.04 2.28 2.42 2bsdA1 PRO 138 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 2bsdA1 PRO 138 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 2bsdA1 PRO 138 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2bsdA1 PRO 138 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 2bsdA1 PRO 138 HD3 -0.00 0.12 0.12 -0.04 3.65 3.84 2bsdA1 ILE 139 H 0.03 0.54 0.11 -0.55 8.25 8.38 2bsdA1 ILE 139 HA 0.02 0.03 0.64 -0.75 4.18 4.11 2bsdA1 ILE 139 HB 0.06 0.01 0.06 -0.04 1.89 1.98 2bsdA1 ILE 139 HG12 -0.01 -0.07 -0.48 -0.04 1.49 0.89 2bsdA1 ILE 139 HG13 -0.01 -0.04 -0.52 -0.04 1.21 0.60 2bsdA1 ILE 139 HG23 0.03 0.08 -0.03 -0.04 0.93 0.97 2bsdA1 ILE 139 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 2bsdA1 VAL 140 H 0.01 0.07 0.11 -0.55 8.24 7.89 2bsdA1 VAL 140 HA 0.00 0.03 0.41 -0.75 4.13 3.82 2bsdA1 VAL 140 HB 0.01 0.00 0.12 -0.04 2.12 2.21 2bsdA1 VAL 140 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2bsdA1 VAL 140 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 2bsdA1 GLN 141 H -0.01 0.13 0.19 -0.55 8.47 8.23 2bsdA1 GLN 141 HA -0.00 0.14 0.96 -0.75 4.36 4.70 2bsdA1 GLN 141 HB2 -0.02 -0.07 0.25 -0.04 2.15 2.26 2bsdA1 GLN 141 HB3 -0.03 0.08 0.14 -0.04 2.02 2.18 2bsdA1 GLN 141 HG2 -0.03 0.11 -0.06 -0.04 2.40 2.37 2bsdA1 GLN 141 HG3 -0.02 0.06 -0.00 -0.04 2.39 2.39 2bsdA1 GLN 141 HE21 -0.09 0.26 0.19 -0.04 6.97 7.28 2bsdA1 GLN 141 HE22 -0.05 0.02 0.06 -0.04 7.69 7.68 2bsdA1 THR 142 H -0.00 0.14 0.13 -0.55 8.28 8.00 2bsdA1 THR 142 HA -0.00 0.11 0.71 -0.75 4.39 4.45 2bsdA1 THR 142 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 2bsdA1 THR 142 HG23 0.00 0.00 -0.19 -0.04 1.22 0.99 2bsdA1 SER 143 H -0.01 0.15 0.19 -0.55 8.46 8.24 2bsdA1 SER 143 HA -0.01 0.41 0.96 -0.75 4.49 5.09 2bsdA1 SER 143 HB2 -0.01 -0.10 0.18 -0.04 3.95 3.98 2bsdA1 SER 143 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 2bsdA1 THR 144 H -0.01 0.87 0.22 -0.55 8.28 8.81 2bsdA1 THR 144 HA -0.00 0.06 0.78 -0.75 4.39 4.47 2bsdA1 THR 144 HB -0.01 0.03 0.06 -0.04 4.32 4.35 2bsdA1 THR 144 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 2bsdA1 LEU 145 H -0.00 0.22 0.14 -0.55 8.37 8.17 2bsdA1 LEU 145 HA -0.01 0.20 0.85 -0.75 4.35 4.63 2bsdA1 LEU 145 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.49 2bsdA1 LEU 145 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 2bsdA1 LEU 145 HG -0.01 -0.07 -0.60 -0.04 1.64 0.92 2bsdA1 LEU 145 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2bsdA1 LEU 145 HD23 -0.01 0.05 -0.14 -0.04 0.89 0.75 2bsdA1 ASP 146 H -0.00 0.12 0.04 -0.55 8.40 8.01 2bsdA1 ASP 146 HA -0.00 0.16 0.67 -0.75 4.63 4.71 2bsdA1 ASP 146 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 2bsdA1 ASP 146 HB3 -0.00 -0.11 0.23 -0.04 2.70 2.78 2bsdA1 SER 147 H -0.00 0.16 0.14 -0.55 8.46 8.21 2bsdA1 SER 147 HA -0.01 0.21 0.96 -0.75 4.49 4.90 2bsdA1 SER 147 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 2bsdA1 SER 147 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.94 2bsdA1 ILE 148 H -0.01 0.22 0.10 -0.55 8.25 8.01 2bsdA1 ILE 148 HA -0.01 0.17 0.93 -0.75 4.18 4.52 2bsdA1 ILE 148 HB -0.01 -0.00 0.03 -0.04 1.89 1.86 2bsdA1 ILE 148 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.35 2bsdA1 ILE 148 HG13 -0.01 -0.07 -0.36 -0.04 1.21 0.73 2bsdA1 ILE 148 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2bsdA1 ILE 148 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2bsdA1 SER 149 H -0.01 0.25 0.14 -0.55 8.46 8.29 2bsdA1 SER 149 HA -0.01 0.15 0.77 -0.75 4.49 4.65 2bsdA1 SER 149 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 2bsdA1 SER 149 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2bsdA1 VAL 150 H -0.01 0.30 0.09 -0.55 8.24 8.07 2bsdA1 VAL 150 HA -0.01 0.12 0.79 -0.75 4.13 4.28 2bsdA1 VAL 150 HB -0.01 0.01 -0.35 -0.04 2.12 1.74 2bsdA1 VAL 150 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 2bsdA1 VAL 150 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2bsdA1 ASN 151 H -0.01 0.12 0.14 -0.55 8.53 8.23 2bsdA1 ASN 151 HA -0.01 0.16 0.81 -0.75 4.76 4.97 2bsdA1 ASN 151 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.97 2bsdA1 ASN 151 HB3 -0.01 0.02 0.04 -0.04 2.79 2.80 2bsdA1 ASN 151 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2bsdA1 ASN 151 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 2bsdA1 ASP 152 H -0.01 0.15 0.13 -0.55 8.40 8.12 2bsdA1 ASP 152 HA -0.01 0.21 0.77 -0.75 4.63 4.85 2bsdA1 ASP 152 HB2 -0.01 -0.04 -0.02 -0.04 2.71 2.60 2bsdA1 ASP 152 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 2bsdA1 MET 153 H -0.01 0.30 0.12 -0.55 8.47 8.34 2bsdA1 MET 153 HA -0.01 0.14 0.74 -0.75 4.52 4.63 2bsdA1 MET 153 HB2 -0.01 0.03 -0.20 -0.04 2.15 1.94 2bsdA1 MET 153 HB3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 2bsdA1 MET 153 HG2 -0.01 -0.02 -0.37 -0.04 2.63 2.19 2bsdA1 MET 153 HG3 -0.01 0.03 -0.01 -0.04 2.56 2.53 2bsdA1 MET 153 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2bsdA1 THR 154 H -0.01 0.24 0.10 -0.55 8.28 8.06 2bsdA1 THR 154 HA -0.01 0.16 0.76 -0.75 4.39 4.55 2bsdA1 THR 154 HB -0.01 0.03 -0.01 -0.04 4.32 4.30 2bsdA1 THR 154 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 2bsdA1 VAL 155 H -0.00 0.25 0.06 -0.55 8.24 7.99 2bsdA1 VAL 155 HA -0.01 0.14 0.85 -0.75 4.13 4.36 2bsdA1 VAL 155 HB -0.00 0.05 -0.05 -0.04 2.12 2.08 2bsdA1 VAL 155 HG13 -0.00 -0.02 -0.36 -0.04 0.97 0.54 2bsdA1 VAL 155 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.70 2bsdA1 SER 156 H -0.01 0.11 0.10 -0.55 8.46 8.12 2bsdA1 SER 156 HA -0.00 0.21 0.74 -0.75 4.49 4.68 2bsdA1 SER 156 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2bsdA1 SER 156 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 2bsdA1 GLY 157 H -0.00 -0.05 -0.05 -0.55 8.43 7.77 2bsdA1 GLY 157 HA2 -0.00 0.21 0.79 -0.51 4.01 4.50 2bsdA1 GLY 157 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.85 2bsdA1 SER 158 H -0.00 0.21 0.15 -0.55 8.46 8.28 2bsdA1 SER 158 HA -0.00 0.20 0.80 -0.75 4.49 4.73 2bsdA1 SER 158 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.81 2bsdA1 SER 158 HB3 0.00 0.08 -0.09 -0.04 3.93 3.88 2bsdA1 ILE 159 H -0.00 0.20 0.10 -0.55 8.25 8.01 2bsdA1 ILE 159 HA -0.00 0.16 0.89 -0.75 4.18 4.47 2bsdA1 ILE 159 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 2bsdA1 ILE 159 HG12 -0.00 0.04 -0.08 -0.04 1.49 1.41 2bsdA1 ILE 159 HG13 -0.00 -0.08 -0.12 -0.04 1.21 0.97 2bsdA1 ILE 159 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 2bsdA1 ILE 159 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2bsdA1 ASP 160 H -0.00 0.21 0.07 -0.55 8.40 8.13 2bsdA1 ASP 160 HA 0.00 0.12 0.83 -0.75 4.63 4.83 2bsdA1 ASP 160 HB2 0.00 -0.02 0.02 -0.04 2.71 2.67 2bsdA1 ASP 160 HB3 0.00 0.00 0.13 -0.04 2.70 2.79 2bsdA1 VAL 161 H -0.00 0.19 0.13 -0.55 8.24 8.00 2bsdA1 VAL 161 HA -0.00 0.22 0.88 -0.75 4.13 4.47 2bsdA1 VAL 161 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 2bsdA1 VAL 161 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2bsdA1 VAL 161 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 2bsdA1 PRO 162 HA -0.00 0.08 0.55 -0.51 4.44 4.56 2bsdA1 PRO 162 HB2 -0.02 -0.08 0.02 -0.04 2.28 2.16 2bsdA1 PRO 162 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 2bsdA1 PRO 162 HG2 -0.01 0.07 0.07 -0.04 2.03 2.11 2bsdA1 PRO 162 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2bsdA1 PRO 162 HD2 -0.01 0.01 0.26 -0.04 3.68 3.89 2bsdA1 PRO 162 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 2bsdA1 VAL 163 H 0.01 0.22 0.23 -0.55 8.24 8.14 2bsdA1 VAL 163 HA 0.00 0.34 1.09 -0.75 4.13 4.80 2bsdA1 VAL 163 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 2bsdA1 VAL 163 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2bsdA1 VAL 163 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 2bsdA1 GLN 164 H 0.01 0.72 0.34 -0.55 8.47 8.99 2bsdA1 GLN 164 HA 0.09 0.16 0.93 -0.75 4.36 4.78 2bsdA1 GLN 164 HB2 -0.11 -0.01 0.02 -0.04 2.15 2.00 2bsdA1 GLN 164 HB3 0.14 0.03 -0.13 -0.04 2.02 2.02 2bsdA1 GLN 164 HG2 0.07 0.03 0.08 -0.04 2.40 2.54 2bsdA1 GLN 164 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.17 2bsdA1 GLN 164 HE21 0.13 -0.02 -0.05 -0.04 6.97 6.98 2bsdA1 GLN 164 HE22 0.16 0.02 -0.01 -0.04 7.69 7.83 2bsdA1 THR 165 H 0.19 0.24 0.20 -0.55 8.28 8.35 2bsdA1 THR 165 HA 0.15 0.33 0.96 -0.75 4.39 5.08 2bsdA1 THR 165 HB 0.08 -0.04 0.06 -0.04 4.32 4.38 2bsdA1 THR 165 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2bsdA1 LEU 166 H -0.09 0.72 0.34 -0.55 8.37 8.80 2bsdA1 LEU 166 HA -0.12 0.08 0.67 -0.75 4.35 4.23 2bsdA1 LEU 166 HB2 -0.70 0.06 -0.15 -0.04 1.64 0.81 2bsdA1 LEU 166 HB3 -1.15 -0.01 -0.02 -0.04 1.64 0.42 2bsdA1 LEU 166 HG -0.24 0.01 -0.43 -0.04 1.64 0.94 2bsdA1 LEU 166 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 2bsdA1 LEU 166 HD23 -0.41 -0.03 -0.09 -0.04 0.89 0.31 2bsdA1 THR 167 H -0.06 0.20 0.16 -0.55 8.28 8.03 2bsdA1 THR 167 HA -0.02 0.36 1.14 -0.75 4.39 5.12 2bsdA1 THR 167 HB -0.01 -0.03 0.15 -0.04 4.32 4.38 2bsdA1 THR 167 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 2bsdA1 VAL 168 H 0.02 0.75 0.31 -0.55 8.24 8.76 2bsdA1 VAL 168 HA 0.02 0.17 0.91 -0.75 4.13 4.48 2bsdA1 VAL 168 HB 0.05 -0.07 0.10 -0.04 2.12 2.16 2bsdA1 VAL 168 HG13 0.09 -0.01 -0.38 -0.04 0.97 0.62 2bsdA1 VAL 168 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2bsdA1 GLU 169 H 0.04 0.22 0.07 -0.55 8.60 8.38 2bsdA1 GLU 169 HA 0.06 0.18 0.83 -0.75 4.29 4.60 2bsdA1 GLU 169 HB2 0.04 0.00 0.23 -0.04 2.09 2.32 2bsdA1 GLU 169 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2bsdA1 GLU 169 HG2 0.03 0.00 -0.06 -0.04 2.34 2.27 2bsdA1 GLU 169 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 2bsdA1 ALA 170 H 0.09 0.49 0.06 -0.55 8.40 8.49 2bsdA1 ALA 170 HA 0.11 0.27 0.16 -0.75 4.34 4.12 2bsdA1 ALA 170 HB3 0.11 0.00 -0.05 -0.04 1.41 1.43 2bsdA1 GLY 171 H 0.05 0.10 -0.34 -0.55 8.43 7.69 2bsdA1 GLY 171 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 2bsdA1 GLY 171 HA3 0.04 0.07 0.77 -0.51 4.01 4.37 2bsdA1 ASN 172 H -0.02 0.20 0.14 -0.55 8.53 8.30 2bsdA1 ASN 172 HA -0.06 0.10 0.37 -0.75 4.76 4.41 2bsdA1 ASN 172 HB2 -0.17 0.09 -0.03 -0.04 2.88 2.73 2bsdA1 ASN 172 HB3 -0.21 0.20 0.27 -0.04 2.79 3.01 2bsdA1 ASN 172 HD21 0.01 0.00 0.10 -0.04 7.03 7.11 2bsdA1 ASN 172 HD22 -0.08 0.29 0.08 -0.04 7.74 7.99 2bsdA1 GLY 173 H -0.02 -0.08 -0.56 -0.55 8.43 7.23 2bsdA1 GLY 173 HA2 -0.00 -0.08 0.27 -0.51 4.01 3.69 2bsdA1 GLY 173 HA3 -0.03 0.29 0.76 -0.51 4.01 4.53 2bsdA1 LEU 174 H -0.02 0.41 -0.19 -0.55 8.37 8.02 2bsdA1 LEU 174 HA 0.06 0.16 0.48 -0.75 4.35 4.30 2bsdA1 LEU 174 HB2 -0.04 0.00 -0.09 -0.04 1.64 1.48 2bsdA1 LEU 174 HB3 0.05 0.01 -0.00 -0.04 1.64 1.66 2bsdA1 LEU 174 HG 0.22 -0.02 -0.36 -0.04 1.64 1.43 2bsdA1 LEU 174 HD13 0.14 0.04 -0.09 -0.04 0.93 0.98 2bsdA1 LEU 174 HD23 0.22 -0.02 -0.18 -0.04 0.89 0.88 2bsdA1 GLN 175 H 0.18 0.71 0.28 -0.55 8.47 9.09 2bsdA1 GLN 175 HA 0.12 0.20 1.03 -0.75 4.36 4.96 2bsdA1 GLN 175 HB2 0.17 0.01 -0.19 -0.04 2.15 2.10 2bsdA1 GLN 175 HB3 0.25 -0.05 -0.08 -0.04 2.02 2.09 2bsdA1 GLN 175 HG2 0.09 0.04 -0.08 -0.04 2.40 2.41 2bsdA1 GLN 175 HG3 0.08 -0.02 -0.07 -0.04 2.39 2.34 2bsdA1 GLN 175 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.83 2bsdA1 GLN 175 HE22 0.04 0.02 -0.12 -0.04 7.69 7.60 2bsdA1 LEU 176 H 0.12 0.60 0.33 -0.55 8.37 8.87 2bsdA1 LEU 176 HA 0.12 0.31 1.04 -0.75 4.35 5.06 2bsdA1 LEU 176 HB2 0.07 -0.09 0.15 -0.04 1.64 1.73 2bsdA1 LEU 176 HB3 0.04 0.03 -0.07 -0.04 1.64 1.60 2bsdA1 LEU 176 HG 0.16 -0.02 -0.13 -0.04 1.64 1.61 2bsdA1 LEU 176 HD13 0.12 0.00 -0.13 -0.04 0.93 0.88 2bsdA1 LEU 176 HD23 0.33 0.01 -0.30 -0.04 0.89 0.89 2bsdA1 GLN 177 H 0.10 0.76 0.30 -0.55 8.47 9.08 2bsdA1 GLN 177 HA 0.03 0.23 1.16 -0.75 4.36 5.03 2bsdA1 GLN 177 HB2 0.25 -0.02 0.03 -0.04 2.15 2.36 2bsdA1 GLN 177 HB3 0.19 -0.04 0.19 -0.04 2.02 2.33 2bsdA1 GLN 177 HG2 0.03 0.09 0.02 -0.04 2.40 2.50 2bsdA1 GLN 177 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.32 2bsdA1 GLN 177 HE21 0.06 -0.02 -0.14 -0.04 6.97 6.83 2bsdA1 GLN 177 HE22 0.05 0.06 -0.47 -0.04 7.69 7.30 2bsdA1 LEU 178 H -0.06 0.85 0.34 -0.55 8.37 8.95 2bsdA1 LEU 178 HA 0.02 0.25 0.91 -0.75 4.35 4.78 2bsdA1 LEU 178 HB2 -0.35 -0.06 0.07 -0.04 1.64 1.26 2bsdA1 LEU 178 HB3 0.14 0.05 -0.10 -0.04 1.64 1.69 2bsdA1 LEU 178 HG 0.03 -0.03 -0.21 -0.04 1.64 1.38 2bsdA1 LEU 178 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.58 2bsdA1 LEU 178 HD23 0.15 0.01 -0.14 -0.04 0.89 0.86 2bsdA1 THR 179 H 0.06 0.60 0.36 -0.55 8.28 8.75 2bsdA1 THR 179 HA 0.16 0.23 1.03 -0.75 4.39 5.05 2bsdA1 THR 179 HB 0.03 -0.02 0.22 -0.04 4.32 4.51 2bsdA1 THR 179 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.13 2bsdA1 LYS 180 H 0.16 0.83 0.36 -0.55 8.42 9.21 2bsdA1 LYS 180 HA -0.05 0.38 1.04 -0.75 4.32 4.94 2bsdA1 LYS 180 HB2 -0.22 0.01 -0.17 -0.04 1.87 1.44 2bsdA1 LYS 180 HB3 -0.30 -0.08 0.04 -0.04 1.79 1.41 2bsdA1 LYS 180 HG2 -0.16 -0.19 -0.35 -0.04 1.46 0.72 2bsdA1 LYS 180 HG3 -0.18 0.07 -0.35 -0.04 1.46 0.96 2bsdA1 LYS 180 HD2 -0.25 0.08 -0.27 -0.04 1.69 1.21 2bsdA1 LYS 180 HD3 -0.65 0.09 -0.18 -0.04 1.68 0.90 2bsdA1 LYS 180 HE2 -0.89 -0.06 -0.19 -0.04 2.99 1.80 2bsdA1 LYS 180 HE3 -0.29 -0.17 -0.17 -0.04 2.99 2.33 2bsdA1 LYS 181 H -0.04 0.68 0.35 -0.55 8.42 8.84 2bsdA1 LYS 181 HA -0.02 0.39 1.12 -0.75 4.32 5.06 2bsdA1 LYS 181 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2bsdA1 LYS 181 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 2bsdA1 LYS 181 HG2 0.00 0.08 -0.24 -0.04 1.46 1.25 2bsdA1 LYS 181 HG3 -0.00 0.03 -0.21 -0.04 1.46 1.23 2bsdA1 LYS 181 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.60 2bsdA1 LYS 181 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2bsdA1 LYS 181 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2bsdA1 LYS 181 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 2bsdA1 ASN 182 H -0.02 0.55 0.21 -0.55 8.53 8.73 2bsdA1 ASN 182 HA -0.02 0.05 0.37 -0.75 4.76 4.41 2bsdA1 ASN 182 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.79 2bsdA1 ASN 182 HB3 -0.01 0.05 0.12 -0.04 2.79 2.91 2bsdA1 ASN 182 HD21 -0.03 0.02 0.05 -0.04 7.03 7.03 2bsdA1 ASN 182 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 2bsdA1 ASN 183 H -0.06 0.09 -0.46 -0.55 8.53 7.55 2bsdA1 ASN 183 HA -0.11 0.03 0.09 -0.75 4.76 4.01 2bsdA1 ASN 183 HB2 -0.05 -0.08 -0.12 -0.04 2.88 2.59 2bsdA1 ASN 183 HB3 -0.04 0.11 0.01 -0.04 2.79 2.83 2bsdA1 ASN 183 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 2bsdA1 ASN 183 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.66 2bsdA1 ASP 184 H -0.04 0.31 -0.37 -0.55 8.40 7.76 2bsdA1 ASP 184 HA 0.01 0.10 0.97 -0.75 4.63 4.96 2bsdA1 ASP 184 HB2 -0.02 0.12 -0.15 -0.04 2.71 2.62 2bsdA1 ASP 184 HB3 0.00 0.01 0.07 -0.04 2.70 2.75 2bsdA1 LEU 185 H 0.03 0.35 0.26 -0.55 8.37 8.46 2bsdA1 LEU 185 HA 0.05 0.21 0.89 -0.75 4.35 4.75 2bsdA1 LEU 185 HB2 0.19 -0.02 0.11 -0.04 1.64 1.88 2bsdA1 LEU 185 HB3 0.03 -0.03 0.22 -0.04 1.64 1.82 2bsdA1 LEU 185 HG -0.07 0.01 -0.28 -0.04 1.64 1.26 2bsdA1 LEU 185 HD13 -0.19 0.03 -0.02 -0.04 0.93 0.71 2bsdA1 LEU 185 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2bsdA1 VAL 186 H -0.34 0.75 0.46 -0.55 8.24 8.55 2bsdA1 VAL 186 HA -0.14 0.35 1.17 -0.75 4.13 4.75 2bsdA1 VAL 186 HB -1.36 -0.03 0.05 -0.04 2.12 0.75 2bsdA1 VAL 186 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.63 2bsdA1 VAL 186 HG23 -0.22 0.03 -0.25 -0.04 0.95 0.47 2bsdA1 ILE 187 H -0.07 0.58 0.35 -0.55 8.25 8.57 2bsdA1 ILE 187 HA -0.10 0.24 0.99 -0.75 4.18 4.56 2bsdA1 ILE 187 HB -0.04 -0.02 0.17 -0.04 1.89 1.96 2bsdA1 ILE 187 HG12 -0.09 0.02 -0.02 -0.04 1.49 1.37 2bsdA1 ILE 187 HG13 -0.08 -0.04 -0.26 -0.04 1.21 0.79 2bsdA1 ILE 187 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2bsdA1 ILE 187 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 2bsdA1 VAL 188 H -0.08 0.84 0.37 -0.55 8.24 8.82 2bsdA1 VAL 188 HA -0.06 0.19 0.89 -0.75 4.13 4.39 2bsdA1 VAL 188 HB -0.22 -0.03 0.08 -0.04 2.12 1.91 2bsdA1 VAL 188 HG13 -0.31 -0.02 -0.23 -0.04 0.97 0.37 2bsdA1 VAL 188 HG23 0.16 0.00 -0.16 -0.04 0.95 0.90 2bsdA1 ARG 189 H -0.09 0.59 0.34 -0.55 8.46 8.74 2bsdA1 ARG 189 HA -0.26 0.31 1.05 -0.75 4.34 4.69 2bsdA1 ARG 189 HB2 0.14 -0.06 0.19 -0.04 1.90 2.13 2bsdA1 ARG 189 HB3 -0.16 0.00 0.07 -0.04 1.80 1.67 2bsdA1 ARG 189 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 2bsdA1 ARG 189 HG3 -0.02 0.00 -0.27 -0.04 1.67 1.34 2bsdA1 ARG 189 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 2bsdA1 ARG 189 HD3 0.12 0.01 -0.02 -0.04 3.22 3.29 2bsdA1 PHE 190 H -0.25 0.50 0.24 -0.55 8.34 8.28 2bsdA1 PHE 190 HA -0.00 0.20 0.86 -0.75 4.62 4.93 2bsdA1 PHE 190 HB2 -0.05 -0.24 -0.21 -0.04 3.15 2.61 2bsdA1 PHE 190 HB3 0.10 0.07 -0.28 -0.04 3.06 2.91 2bsdA1 PHE 190 HD2 0.05 0.03 -0.24 -0.04 7.28 7.08 2bsdA1 PHE 190 HE2 0.02 0.12 -0.38 -0.04 7.38 7.10 2bsdA1 PHE 190 HZ 0.05 0.00 -0.27 -0.04 7.32 7.05 2bsdA1 PHE 191 H 0.27 0.68 0.41 -0.55 8.34 9.15 2bsdA1 PHE 191 HA 0.14 0.24 0.70 -0.75 4.62 4.94 2bsdA1 PHE 191 HB2 0.08 -0.04 0.01 -0.04 3.15 3.16 2bsdA1 PHE 191 HB3 0.07 -0.13 0.20 -0.04 3.06 3.16 2bsdA1 PHE 191 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.22 2bsdA1 PHE 191 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 2bsdA1 PHE 191 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.26 2bsdA1 GLY 192 H 0.28 0.07 0.21 -0.55 8.43 8.45 2bsdA1 GLY 192 HA2 0.11 -0.02 0.38 -0.51 4.01 3.97 2bsdA1 GLY 192 HA3 0.12 0.28 0.70 -0.51 4.01 4.60 2bsdA1 SER 193 H 0.03 0.54 0.19 -0.55 8.46 8.68 2bsdA1 SER 193 HA 0.04 0.15 0.69 -0.75 4.49 4.62 2bsdA1 SER 193 HB2 -0.00 -0.01 -0.12 -0.04 3.95 3.78 2bsdA1 SER 193 HB3 -0.01 -0.04 -0.32 -0.04 3.93 3.52 2bsdA1 VAL 194 H -0.04 0.52 0.22 -0.55 8.24 8.39 2bsdA1 VAL 194 HA -0.20 0.44 1.05 -0.75 4.13 4.66 2bsdA1 VAL 194 HB -0.29 -0.02 0.04 -0.04 2.12 1.80 2bsdA1 VAL 194 HG13 -1.05 -0.01 -0.13 -0.04 0.97 -0.27 2bsdA1 VAL 194 HG23 -0.30 -0.02 -0.22 -0.04 0.95 0.36 2bsdA1 SER 195 H -0.22 0.54 0.28 -0.55 8.46 8.51 2bsdA1 SER 195 HA -0.21 0.10 0.24 -0.75 4.49 3.87 2bsdA1 SER 195 HB2 -0.10 0.05 -0.09 -0.04 3.95 3.77 2bsdA1 SER 195 HB3 -0.11 -0.01 -0.40 -0.04 3.93 3.37 2bsdA1 ASN 196 H -0.14 0.61 -0.06 -0.55 8.53 8.39 2bsdA1 ASN 196 HA -0.09 0.02 0.32 -0.75 4.76 4.26 2bsdA1 ASN 196 HB2 -0.05 0.08 -0.05 -0.04 2.88 2.82 2bsdA1 ASN 196 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 2bsdA1 ASN 196 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.91 2bsdA1 ASN 196 HD22 -0.05 0.02 -0.19 -0.04 7.74 7.47 2bsdA1 ILE 197 H -0.29 0.40 0.08 -0.55 8.25 7.89 2bsdA1 ILE 197 HA -0.08 0.13 0.79 -0.75 4.18 4.26 2bsdA1 ILE 197 HB -0.39 0.11 -0.25 -0.04 1.89 1.32 2bsdA1 ILE 197 HG12 -0.58 -0.05 -0.12 -0.04 1.49 0.70 2bsdA1 ILE 197 HG13 -0.11 -0.07 0.11 -0.04 1.21 1.10 2bsdA1 ILE 197 HG23 -1.36 -0.02 -0.22 -0.04 0.93 -0.71 2bsdA1 ILE 197 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 2bsdA1 GLN 198 H -0.78 0.22 0.14 -0.55 8.47 7.50 2bsdA1 GLN 198 HA -0.44 0.08 0.92 -0.75 4.36 4.16 2bsdA1 GLN 198 HB2 -2.95 0.01 0.04 -0.04 2.15 -0.79 2bsdA1 GLN 198 HB3 -0.88 0.09 0.04 -0.04 2.02 1.22 2bsdA1 GLN 198 HG2 -0.55 -0.02 -0.03 -0.04 2.40 1.76 2bsdA1 GLN 198 HG3 -1.16 -0.03 -0.24 -0.04 2.39 0.93 2bsdA1 GLN 198 HE21 -0.07 0.00 -0.04 -0.04 6.97 6.82 2bsdA1 GLN 198 HE22 -0.25 -0.01 -0.08 -0.04 7.69 7.31 2bsdA1 LYS 199 H -0.16 0.03 0.01 -0.55 8.42 7.74 2bsdA1 LYS 199 HA -0.13 0.16 0.37 -0.75 4.32 3.97 2bsdA1 LYS 199 HB2 0.04 0.02 0.03 -0.04 1.87 1.91 2bsdA1 LYS 199 HB3 0.02 0.21 0.09 -0.04 1.79 2.07 2bsdA1 LYS 199 HG2 -0.09 -0.12 0.10 -0.04 1.46 1.31 2bsdA1 LYS 199 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.35 2bsdA1 LYS 199 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 2bsdA1 LYS 199 HD3 0.15 0.07 -0.02 -0.04 1.68 1.83 2bsdA1 LYS 199 HE2 0.05 0.02 0.02 -0.04 2.99 3.03 2bsdA1 LYS 199 HE3 0.01 -0.09 0.07 -0.04 2.99 2.94 2bsdA1 GLY 200 H -1.31 0.69 0.36 -0.55 8.43 7.62 2bsdA1 GLY 200 HA2 -1.77 -0.03 0.32 -0.51 4.01 2.02 2bsdA1 GLY 200 HA3 -0.58 0.04 0.42 -0.51 4.01 3.38 2bsdA1 TRP 201 H -0.06 0.41 -0.35 -0.55 7.97 7.41 2bsdA1 TRP 201 HA -0.12 0.06 0.70 -0.75 4.62 4.51 2bsdA1 TRP 201 HB2 -0.09 0.13 0.16 -0.04 3.23 3.38 2bsdA1 TRP 201 HB3 -0.08 0.14 0.00 -0.04 3.23 3.25 2bsdA1 TRP 201 HD1 -0.09 0.04 -0.25 -0.04 7.22 6.88 2bsdA1 TRP 201 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.07 2bsdA1 TRP 201 HE3 -0.10 0.06 0.10 -0.04 7.59 7.61 2bsdA1 TRP 201 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 2bsdA1 TRP 201 HZ3 -0.08 0.11 -0.03 -0.04 7.13 7.09 2bsdA1 TRP 201 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.05 2bsdA1 ASN 202 H 0.02 0.11 0.19 -0.55 8.53 8.30 2bsdA1 ASN 202 HA -0.01 0.15 0.83 -0.75 4.76 4.97 2bsdA1 ASN 202 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.94 2bsdA1 ASN 202 HB3 -0.01 0.12 0.05 -0.04 2.79 2.90 2bsdA1 ASN 202 HD21 -0.09 -0.04 -0.04 -0.04 7.03 6.82 2bsdA1 ASN 202 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 2bsdA1 MET 203 H 0.03 0.54 0.35 -0.55 8.47 8.84 2bsdA1 MET 203 HA 0.05 0.04 0.51 -0.75 4.52 4.37 2bsdA1 MET 203 HB2 0.07 0.07 0.11 -0.04 2.15 2.35 2bsdA1 MET 203 HB3 0.04 -0.04 -0.02 -0.04 2.03 1.97 2bsdA1 MET 203 HG2 0.11 -0.01 -0.08 -0.04 2.63 2.60 2bsdA1 MET 203 HG3 0.11 0.11 -0.09 -0.04 2.56 2.65 2bsdA1 MET 203 HE3 -0.14 0.01 -0.13 -0.04 2.10 1.80 2bsdA1 SER 204 H 0.03 0.01 0.17 -0.55 8.46 8.13 2bsdA1 SER 204 HA 0.06 0.18 0.22 -0.75 4.49 4.20 2bsdA1 SER 204 HB2 0.00 0.01 0.20 -0.04 3.95 4.12 2bsdA1 SER 204 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 2bsdA1 GLY 205 H 0.11 0.43 -0.33 -0.55 8.43 8.10 2bsdA1 GLY 205 HA2 0.06 0.11 0.66 -0.51 4.01 4.33 2bsdA1 GLY 205 HA3 0.08 -0.05 -0.07 -0.51 4.01 3.46 2bsdA1 THR 206 H 0.10 0.44 0.18 -0.55 8.28 8.45 2bsdA1 THR 206 HA 0.11 0.01 0.46 -0.75 4.39 4.21 2bsdA1 THR 206 HB 0.09 -0.10 -0.01 -0.04 4.32 4.26 2bsdA1 THR 206 HG23 0.06 0.08 0.04 -0.04 1.22 1.36 2bsdA1 TRP 207 H 0.28 0.06 0.13 -0.55 7.97 7.90 2bsdA1 TRP 207 HA 0.04 0.14 0.67 -0.75 4.62 4.71 2bsdA1 TRP 207 HB2 0.03 -0.06 -0.04 -0.04 3.23 3.13 2bsdA1 TRP 207 HB3 0.04 0.08 -0.23 -0.04 3.23 3.08 2bsdA1 TRP 207 HD1 0.02 0.10 -0.30 -0.04 7.22 7.01 2bsdA1 TRP 207 HE1 0.01 0.09 -0.03 -0.04 10.20 10.23 2bsdA1 TRP 207 HE3 0.03 0.28 -0.07 -0.04 7.59 7.79 2bsdA1 TRP 207 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2bsdA1 TRP 207 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.10 2bsdA1 TRP 207 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2bsdA1 VAL 208 H 0.16 0.69 0.20 -0.55 8.24 8.74 2bsdA1 VAL 208 HA 0.10 -0.07 0.38 -0.75 4.13 3.78 2bsdA1 VAL 208 HB 0.12 0.01 0.06 -0.04 2.12 2.27 2bsdA1 VAL 208 HG13 0.17 0.06 -0.26 -0.04 0.97 0.89 2bsdA1 VAL 208 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2bsdA1 ASP 209 H 0.08 0.05 0.09 -0.55 8.40 8.07 2bsdA1 ASP 209 HA 0.13 0.07 0.39 -0.75 4.63 4.46 2bsdA1 ASP 209 HB2 0.14 -0.03 0.03 -0.04 2.71 2.80 2bsdA1 ASP 209 HB3 0.16 -0.01 -0.00 -0.04 2.70 2.81 2bsdA1 ARG 210 H 0.13 0.08 0.13 -0.55 8.46 8.24 2bsdA1 ARG 210 HA 0.14 0.15 0.25 -0.75 4.34 4.11 2bsdA1 ARG 210 HB2 0.09 -0.06 0.15 -0.04 1.90 2.04 2bsdA1 ARG 210 HB3 0.08 0.03 -0.06 -0.04 1.80 1.81 2bsdA1 ARG 210 HG2 0.10 0.08 0.05 -0.04 1.67 1.86 2bsdA1 ARG 210 HG3 0.09 -0.03 0.07 -0.04 1.67 1.76 2bsdA1 ARG 210 HD2 0.05 -0.04 0.01 -0.04 3.22 3.21 2bsdA1 ARG 210 HD3 0.06 0.02 -0.02 -0.04 3.22 3.24 2bsdA1 PRO 211 HA 0.01 0.12 0.31 -0.51 4.44 4.38 2bsdA1 PRO 211 HB2 -0.03 0.01 -0.15 -0.04 2.28 2.07 2bsdA1 PRO 211 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 2bsdA1 PRO 211 HG2 0.12 0.02 -0.03 -0.04 2.03 2.10 2bsdA1 PRO 211 HG3 0.06 0.04 0.01 -0.04 2.03 2.10 2bsdA1 PRO 211 HD2 0.24 0.05 -0.30 -0.04 3.68 3.64 2bsdA1 PRO 211 HD3 0.12 0.01 0.07 -0.04 3.65 3.81 2bsdA1 PHE 212 H 0.37 0.45 -0.55 -0.55 8.34 8.06 2bsdA1 PHE 212 HA 0.10 0.15 0.69 -0.75 4.62 4.81 2bsdA1 PHE 212 HB2 0.11 0.06 -0.13 -0.04 3.15 3.15 2bsdA1 PHE 212 HB3 0.15 -0.05 -0.07 -0.04 3.06 3.06 2bsdA1 PHE 212 HD2 0.05 -0.01 -0.25 -0.04 7.28 7.04 2bsdA1 PHE 212 HE2 0.02 -0.00 -0.31 -0.04 7.38 7.05 2bsdA1 PHE 212 HZ 0.02 -0.10 -0.70 -0.04 7.32 6.50 2bsdA1 ARG 213 H 0.18 0.40 -0.19 -0.55 8.46 8.31 2bsdA1 ARG 213 HA 0.15 0.02 0.33 -0.75 4.34 4.08 2bsdA1 ARG 213 HB2 0.11 0.04 0.11 -0.04 1.90 2.12 2bsdA1 ARG 213 HB3 0.09 0.19 -0.01 -0.04 1.80 2.03 2bsdA1 ARG 213 HG2 0.11 -0.10 -0.17 -0.04 1.67 1.48 2bsdA1 ARG 213 HG3 0.16 0.02 -0.28 -0.04 1.67 1.53 2bsdA1 ARG 213 HD2 0.12 -0.07 -0.05 -0.04 3.22 3.18 2bsdA1 ARG 213 HD3 0.13 0.02 -0.35 -0.04 3.22 2.98 2bsdA1 PRO 214 HA 0.16 0.11 0.70 -0.51 4.44 4.89 2bsdA1 PRO 214 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 2bsdA1 PRO 214 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 2bsdA1 PRO 214 HG2 -0.06 -0.04 -0.26 -0.04 2.03 1.63 2bsdA1 PRO 214 HG3 -0.29 -0.03 -0.01 -0.04 2.03 1.65 2bsdA1 PRO 214 HD2 0.01 0.09 -0.00 -0.04 3.68 3.74 2bsdA1 PRO 214 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88 2bsdA1 ALA 215 H 0.09 0.38 0.28 -0.55 8.40 8.60 2bsdA1 ALA 215 HA 0.04 0.09 0.58 -0.75 4.34 4.30 2bsdA1 ALA 215 HB3 0.04 -0.02 0.15 -0.04 1.41 1.54 2bsdA1 ALA 216 H 0.04 0.19 -0.04 -0.55 8.40 8.04 2bsdA1 ALA 216 HA 0.01 0.12 0.79 -0.75 4.34 4.50 2bsdA1 ALA 216 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 2bsdA1 VAL 217 H -0.00 0.05 0.11 -0.55 8.24 7.85 2bsdA1 VAL 217 HA -0.04 0.25 0.47 -0.75 4.13 4.06 2bsdA1 VAL 217 HB 0.00 -0.04 0.10 -0.04 2.12 2.14 2bsdA1 VAL 217 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 2bsdA1 VAL 217 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 2bsdA1 GLN 218 H -0.09 0.54 0.29 -0.55 8.47 8.66 2bsdA1 GLN 218 HA -0.06 0.14 0.99 -0.75 4.36 4.67 2bsdA1 GLN 218 HB2 -0.39 -0.05 0.15 -0.04 2.15 1.82 2bsdA1 GLN 218 HB3 -0.16 0.01 -0.01 -0.04 2.02 1.82 2bsdA1 GLN 218 HG2 -0.17 0.25 -0.04 -0.04 2.40 2.40 2bsdA1 GLN 218 HG3 -0.43 -0.02 -0.00 -0.04 2.39 1.90 2bsdA1 GLN 218 HE21 0.07 -0.11 -0.02 -0.04 6.97 6.87 2bsdA1 GLN 218 HE22 0.03 0.12 -0.03 -0.04 7.69 7.77 2bsdA1 SER 219 H -0.06 0.19 0.14 -0.55 8.46 8.18 2bsdA1 SER 219 HA 0.10 0.30 0.97 -0.75 4.49 5.10 2bsdA1 SER 219 HB2 -0.19 -0.01 0.13 -0.04 3.95 3.84 2bsdA1 SER 219 HB3 -0.39 -0.01 -0.08 -0.04 3.93 3.41 2bsdA1 LEU 220 H 0.16 0.69 0.30 -0.55 8.37 8.98 2bsdA1 LEU 220 HA 0.04 0.15 0.98 -0.75 4.35 4.76 2bsdA1 LEU 220 HB2 0.29 -0.05 0.03 -0.04 1.64 1.86 2bsdA1 LEU 220 HB3 0.15 0.04 -0.09 -0.04 1.64 1.70 2bsdA1 LEU 220 HG 0.04 0.00 -0.42 -0.04 1.64 1.21 2bsdA1 LEU 220 HD13 0.09 -0.00 -0.18 -0.04 0.93 0.80 2bsdA1 LEU 220 HD23 0.09 0.01 -0.29 -0.04 0.89 0.67 2bsdA1 VAL 221 H -0.01 0.16 0.17 -0.55 8.24 8.01 2bsdA1 VAL 221 HA -0.18 0.12 0.70 -0.75 4.13 4.02 2bsdA1 VAL 221 HB -0.08 -0.01 0.16 -0.04 2.12 2.15 2bsdA1 VAL 221 HG13 -0.16 0.02 -0.02 -0.04 0.97 0.77 2bsdA1 VAL 221 HG23 -0.11 -0.00 0.03 -0.04 0.95 0.82 2bsdA1 GLY 222 H -0.97 0.73 0.39 -0.55 8.43 8.04 2bsdA1 GLY 222 HA2 -0.34 0.22 0.89 -0.51 4.01 4.28 2bsdA1 GLY 222 HA3 -2.04 -0.04 0.26 -0.51 4.01 1.68 2bsdA1 HIS 223 H -0.16 0.76 0.40 -0.55 8.41 8.88 2bsdA1 HIS 223 HA -0.23 0.17 1.05 -0.75 4.63 4.87 2bsdA1 HIS 223 HB2 -0.10 0.00 -0.12 -0.04 3.26 2.99 2bsdA1 HIS 223 HB3 -0.04 -0.05 -0.02 -0.04 3.20 3.05 2bsdA1 HIS 223 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2bsdA1 HIS 223 HE1 0.06 -0.13 0.04 -0.04 7.75 7.68 2bsdA1 PHE 224 H -0.53 0.51 0.17 -0.55 8.34 7.94 2bsdA1 PHE 224 HA 0.01 0.34 0.87 -0.75 4.62 5.08 2bsdA1 PHE 224 HB2 -0.17 -0.09 0.08 -0.04 3.15 2.93 2bsdA1 PHE 224 HB3 -0.06 0.04 -0.05 -0.04 3.06 2.95 2bsdA1 PHE 224 HD2 0.02 0.04 -0.36 -0.04 7.28 6.94 2bsdA1 PHE 224 HE2 0.05 0.08 -0.17 -0.04 7.38 7.29 2bsdA1 PHE 224 HZ 0.34 -0.03 -0.14 -0.04 7.32 7.45 2bsdA1 ALA 225 H 0.15 0.42 0.13 -0.55 8.40 8.56 2bsdA1 ALA 225 HA 0.22 -0.02 0.34 -0.75 4.34 4.12 2bsdA1 ALA 225 HB3 0.12 -0.00 0.03 -0.04 1.41 1.52 2bsdA1 GLY 226 H 0.16 0.12 0.20 -0.55 8.43 8.37 2bsdA1 GLY 226 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 2bsdA1 GLY 226 HA3 0.07 0.07 0.52 -0.51 4.01 4.16 2bsdA1 ARG 227 H 0.11 0.40 -0.10 -0.55 8.46 8.32 2bsdA1 ARG 227 HA 0.06 0.16 0.89 -0.75 4.34 4.69 2bsdA1 ARG 227 HB2 0.04 0.20 -0.03 -0.04 1.90 2.07 2bsdA1 ARG 227 HB3 0.03 -0.22 0.15 -0.04 1.80 1.72 2bsdA1 ARG 227 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 2bsdA1 ARG 227 HG3 0.02 0.09 -0.43 -0.04 1.67 1.30 2bsdA1 ARG 227 HD2 -0.06 0.01 -0.11 -0.04 3.22 3.03 2bsdA1 ARG 227 HD3 -0.12 -0.06 -0.03 -0.04 3.22 2.97 2bsdA1 ASP 228 H 0.07 0.13 0.15 -0.55 8.40 8.19 2bsdA1 ASP 228 HA 0.23 0.26 0.95 -0.75 4.63 5.31 2bsdA1 ASP 228 HB2 0.08 0.01 0.20 -0.04 2.71 2.96 2bsdA1 ASP 228 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 2bsdA1 THR 229 H 0.08 0.08 -0.15 -0.55 8.28 7.74 2bsdA1 THR 229 HA 0.12 0.20 0.80 -0.75 4.39 4.76 2bsdA1 THR 229 HB 0.24 0.03 0.10 -0.04 4.32 4.65 2bsdA1 THR 229 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 2bsdA1 SER 230 H 0.19 0.19 0.24 -0.55 8.46 8.53 2bsdA1 SER 230 HA -0.11 0.22 0.89 -0.75 4.49 4.74 2bsdA1 SER 230 HB2 0.04 -0.06 0.05 -0.04 3.95 3.95 2bsdA1 SER 230 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 2bsdA1 PHE 231 H -0.56 0.65 0.29 -0.55 8.34 8.17 2bsdA1 PHE 231 HA -0.24 0.08 0.41 -0.75 4.62 4.13 2bsdA1 PHE 231 HB2 -0.98 -0.06 0.12 -0.04 3.15 2.19 2bsdA1 PHE 231 HB3 -0.29 0.06 -0.05 -0.04 3.06 2.75 2bsdA1 PHE 231 HD2 -1.13 -0.01 -0.43 -0.04 7.28 5.67 2bsdA1 PHE 231 HE2 -0.72 0.06 -0.24 -0.04 7.38 6.44 2bsdA1 PHE 231 HZ -1.03 0.04 -0.18 -0.04 7.32 6.11 2bsdA1 HIS 232 H -0.32 0.24 -0.09 -0.55 8.41 7.70 2bsdA1 HIS 232 HA -0.33 0.24 0.33 -0.75 4.63 4.11 2bsdA1 HIS 232 HB2 -0.10 0.05 -0.26 -0.04 3.26 2.91 2bsdA1 HIS 232 HB3 -0.17 0.00 -0.11 -0.04 3.20 2.88 2bsdA1 HIS 232 HD2 -0.09 0.01 -0.11 -0.04 6.97 6.74 2bsdA1 HIS 232 HE1 -0.21 -0.01 -0.19 -0.04 7.75 7.29 2bsdA1 ILE 233 H 0.16 0.57 0.24 -0.55 8.25 8.66 2bsdA1 ILE 233 HA 0.01 0.22 0.95 -0.75 4.18 4.60 2bsdA1 ILE 233 HB 0.19 0.04 -0.09 -0.04 1.89 1.99 2bsdA1 ILE 233 HG12 0.48 0.03 -0.09 -0.04 1.49 1.86 2bsdA1 ILE 233 HG13 0.29 -0.07 -0.03 -0.04 1.21 1.36 2bsdA1 ILE 233 HG23 0.27 -0.02 -0.20 -0.04 0.93 0.93 2bsdA1 ILE 233 HD13 0.33 0.01 -0.21 -0.04 0.88 0.97 2bsdA1 ASP 234 H 0.19 0.62 0.27 -0.55 8.40 8.93 2bsdA1 ASP 234 HA 0.14 0.32 0.91 -0.75 4.63 5.25 2bsdA1 ASP 234 HB2 0.34 -0.02 0.13 -0.04 2.71 3.11 2bsdA1 ASP 234 HB3 0.15 -0.01 -0.15 -0.04 2.70 2.65 2bsdA1 ILE 235 H -0.02 0.72 0.24 -0.55 8.25 8.64 2bsdA1 ILE 235 HA -0.03 0.16 0.90 -0.75 4.18 4.46 2bsdA1 ILE 235 HB -0.25 -0.01 0.17 -0.04 1.89 1.76 2bsdA1 ILE 235 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.38 2bsdA1 ILE 235 HG13 0.02 -0.04 -0.16 -0.04 1.21 0.99 2bsdA1 ILE 235 HG23 -0.07 0.04 -0.14 -0.04 0.93 0.72 2bsdA1 ILE 235 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.72 2bsdA1 ASN 236 H -0.09 0.71 0.15 -0.55 8.53 8.75 2bsdA1 ASN 236 HA -0.03 0.08 0.53 -0.75 4.76 4.59 2bsdA1 ASN 236 HB2 -0.17 -0.06 0.05 -0.04 2.88 2.65 2bsdA1 ASN 236 HB3 -0.06 -0.03 0.05 -0.04 2.79 2.71 2bsdA1 ASN 236 HD21 -0.03 -0.04 -0.21 -0.04 7.03 6.71 2bsdA1 ASN 236 HD22 -0.20 -0.05 -0.36 -0.04 7.74 7.10 2bsdA1 PRO 237 HA 0.02 0.37 0.38 -0.51 4.44 4.70 2bsdA1 PRO 237 HB2 0.02 -0.09 -0.02 -0.04 2.28 2.16 2bsdA1 PRO 237 HB3 0.03 0.18 0.01 -0.04 2.02 2.20 2bsdA1 PRO 237 HG2 0.01 -0.00 0.02 -0.04 2.03 2.01 2bsdA1 PRO 237 HG3 0.01 0.07 -0.37 -0.04 2.03 1.69 2bsdA1 PRO 237 HD2 -0.01 0.03 0.15 -0.04 3.68 3.81 2bsdA1 PRO 237 HD3 -0.01 0.08 0.08 -0.04 3.65 3.75 2bsdA1 ASN 238 H -0.01 0.01 -0.31 -0.55 8.53 7.67 2bsdA1 ASN 238 HA 0.12 0.21 0.58 -0.75 4.76 4.91 2bsdA1 ASN 238 HB2 0.26 0.03 0.11 -0.04 2.88 3.24 2bsdA1 ASN 238 HB3 0.09 0.01 0.03 -0.04 2.79 2.88 2bsdA1 ASN 238 HD21 -0.11 -0.01 -0.03 -0.04 7.03 6.84 2bsdA1 ASN 238 HD22 0.16 0.03 -0.01 -0.04 7.74 7.88 2bsdA1 GLY 239 H -0.03 0.52 -0.44 -0.55 8.43 7.93 2bsdA1 GLY 239 HA2 0.06 0.08 0.24 -0.51 4.01 3.88 2bsdA1 GLY 239 HA3 0.21 0.24 0.61 -0.51 4.01 4.56 2bsdA1 SER 240 H -0.61 -0.01 -0.31 -0.55 8.46 6.98 2bsdA1 SER 240 HA -1.42 0.13 0.55 -0.75 4.49 2.99 2bsdA1 SER 240 HB2 -1.05 0.06 0.04 -0.04 3.95 2.97 2bsdA1 SER 240 HB3 -2.34 0.04 0.01 -0.04 3.93 1.60 2bsdA1 ILE 241 H -0.33 0.23 0.21 -0.55 8.25 7.81 2bsdA1 ILE 241 HA -0.05 0.39 1.07 -0.75 4.18 4.83 2bsdA1 ILE 241 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 2bsdA1 ILE 241 HG12 0.04 0.01 -0.09 -0.04 1.49 1.41 2bsdA1 ILE 241 HG13 -0.05 0.03 -0.33 -0.04 1.21 0.82 2bsdA1 ILE 241 HG23 0.13 -0.02 -0.23 -0.04 0.93 0.77 2bsdA1 ILE 241 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2bsdA1 THR 242 H 0.04 0.62 0.30 -0.55 8.28 8.69 2bsdA1 THR 242 HA -0.04 0.22 1.01 -0.75 4.39 4.83 2bsdA1 THR 242 HB 0.16 -0.09 0.03 -0.04 4.32 4.38 2bsdA1 THR 242 HG23 -0.31 0.03 -0.33 -0.04 1.22 0.57 2bsdA1 TRP 243 H 0.06 0.70 0.24 -0.55 7.97 8.42 2bsdA1 TRP 243 HA -0.12 0.02 0.65 -0.75 4.62 4.40 2bsdA1 TRP 243 HB2 -0.11 -0.00 0.03 -0.04 3.23 3.10 2bsdA1 TRP 243 HB3 -0.21 0.14 0.14 -0.04 3.23 3.26 2bsdA1 TRP 243 HD1 -0.25 -0.01 -0.79 -0.04 7.22 6.12 2bsdA1 TRP 243 HE1 -0.10 0.60 -0.38 -0.04 10.20 10.29 2bsdA1 TRP 243 HE3 -0.14 0.02 -0.10 -0.04 7.59 7.33 2bsdA1 TRP 243 HZ2 0.08 0.05 -0.10 -0.04 7.44 7.42 2bsdA1 TRP 243 HZ3 -0.80 0.02 -0.16 -0.04 7.13 6.14 2bsdA1 TRP 243 HH2 -0.94 0.02 -0.14 -0.04 7.19 6.08 2bsdA1 TRP 244 H -0.74 0.53 0.39 -0.55 7.97 7.61 2bsdA1 TRP 244 HA -0.39 0.10 0.89 -0.75 4.62 4.47 2bsdA1 TRP 244 HB2 -1.27 0.05 -0.08 -0.04 3.23 1.89 2bsdA1 TRP 244 HB3 -0.66 -0.04 0.16 -0.04 3.23 2.65 2bsdA1 TRP 244 HD1 -0.13 -0.00 -0.23 -0.04 7.22 6.82 2bsdA1 TRP 244 HE1 -0.00 -0.02 -0.12 -0.04 10.20 10.02 2bsdA1 TRP 244 HE3 -0.11 0.03 0.05 -0.04 7.59 7.52 2bsdA1 TRP 244 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 2bsdA1 TRP 244 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.00 2bsdA1 TRP 244 HH2 0.03 0.01 -0.03 -0.04 7.19 7.15 2bsdA1 GLY 245 H -2.23 0.03 0.07 -0.55 8.43 5.75 2bsdA1 GLY 245 HA2 -0.22 0.09 0.82 -0.51 4.01 4.19 2bsdA1 GLY 245 HA3 -0.50 0.05 0.39 -0.51 4.01 3.44 2bsdA1 ALA 246 H 0.18 0.12 0.11 -0.55 8.40 8.26 2bsdA1 ALA 246 HA 0.09 0.08 0.56 -0.75 4.34 4.32 2bsdA1 ALA 246 HB3 0.08 0.00 0.11 -0.04 1.41 1.57 2bsdA1 ASN 247 H 0.02 0.07 0.14 -0.55 8.53 8.21 2bsdA1 ASN 247 HA -0.08 0.15 0.67 -0.75 4.76 4.75 2bsdA1 ASN 247 HB2 -0.07 -0.04 0.14 -0.04 2.88 2.87 2bsdA1 ASN 247 HB3 -0.15 0.05 -0.02 -0.04 2.79 2.63 2bsdA1 ASN 247 HD21 -0.16 0.03 0.04 -0.04 7.03 6.89 2bsdA1 ASN 247 HD22 -0.13 0.01 0.01 -0.04 7.74 7.60 2bsdA1 ILE 248 H -0.21 0.83 0.34 -0.55 8.25 8.65 2bsdA1 ILE 248 HA -0.12 0.12 0.92 -0.75 4.18 4.34 2bsdA1 ILE 248 HB -0.34 -0.14 -0.02 -0.04 1.89 1.34 2bsdA1 ILE 248 HG12 -0.04 0.13 -0.24 -0.04 1.49 1.31 2bsdA1 ILE 248 HG13 -0.37 -0.05 -0.17 -0.04 1.21 0.57 2bsdA1 ILE 248 HG23 -0.20 0.06 -0.09 -0.04 0.93 0.66 2bsdA1 ILE 248 HD13 0.10 0.01 -0.22 -0.04 0.88 0.73 2bsdA1 ASP 249 H -0.12 0.15 0.08 -0.55 8.40 7.97 2bsdA1 ASP 249 HA -0.10 0.16 0.60 -0.75 4.63 4.54 2bsdA1 ASP 249 HB2 -0.06 -0.06 0.21 -0.04 2.71 2.76 2bsdA1 ASP 249 HB3 -0.08 0.06 0.07 -0.04 2.70 2.72 2bsdA1 LYS 250 H -0.06 0.13 0.15 -0.55 8.42 8.09 2bsdA1 LYS 250 HA -0.06 0.08 0.31 -0.75 4.32 3.89 2bsdA1 LYS 250 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.88 2bsdA1 LYS 250 HB3 -0.04 0.05 0.05 -0.04 1.79 1.81 2bsdA1 LYS 250 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 2bsdA1 LYS 250 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 2bsdA1 LYS 250 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2bsdA1 LYS 250 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2bsdA1 LYS 250 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2bsdA1 LYS 250 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2bsdA1 THR 251 H -0.07 -0.04 -0.22 -0.55 8.28 7.40 2bsdA1 THR 251 HA -0.05 0.15 0.59 -0.75 4.39 4.33 2bsdA1 THR 251 HB -0.07 -0.05 0.06 -0.04 4.32 4.22 2bsdA1 THR 251 HG23 -0.05 0.05 -0.07 -0.04 1.22 1.11 2bsdA1 PRO 252 HA -0.08 0.31 0.33 -0.51 4.44 4.48 2bsdA1 PRO 252 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.10 2bsdA1 PRO 252 HB3 -0.04 0.01 -0.15 -0.04 2.02 1.80 2bsdA1 PRO 252 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.98 2bsdA1 PRO 252 HG3 -0.04 0.08 -0.00 -0.04 2.03 2.03 2bsdA1 PRO 252 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 2bsdA1 PRO 252 HD3 -0.04 0.27 0.37 -0.04 3.65 4.20 2bsdA1 ILE 253 H -0.07 0.52 0.28 -0.55 8.25 8.43 2bsdA1 ILE 253 HA -0.02 0.14 0.85 -0.75 4.18 4.39 2bsdA1 ILE 253 HB -0.17 -0.04 0.09 -0.04 1.89 1.73 2bsdA1 ILE 253 HG12 -0.19 -0.02 -0.07 -0.04 1.49 1.17 2bsdA1 ILE 253 HG13 -0.15 0.10 -0.41 -0.04 1.21 0.71 2bsdA1 ILE 253 HG23 -0.13 0.02 -0.06 -0.04 0.93 0.72 2bsdA1 ILE 253 HD13 -0.40 -0.02 -0.02 -0.04 0.88 0.39 2bsdA1 ALA 254 H 0.07 0.15 0.09 -0.55 8.40 8.16 2bsdA1 ALA 254 HA 0.09 0.19 0.59 -0.75 4.34 4.46 2bsdA1 ALA 254 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 2bsdA1 THR 255 H 0.11 0.56 0.18 -0.55 8.28 8.58 2bsdA1 THR 255 HA 0.13 0.20 0.89 -0.75 4.39 4.86 2bsdA1 THR 255 HB 0.01 -0.02 -0.15 -0.04 4.32 4.11 2bsdA1 THR 255 HG23 -0.20 0.02 -0.17 -0.04 1.22 0.83 2bsdA1 ARG 256 H 0.14 0.62 0.38 -0.55 8.46 9.05 2bsdA1 ARG 256 HA 0.03 0.40 0.87 -0.75 4.34 4.88 2bsdA1 ARG 256 HB2 0.12 -0.03 -0.02 -0.04 1.90 1.93 2bsdA1 ARG 256 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 2bsdA1 ARG 256 HG2 0.11 -0.08 -0.66 -0.04 1.67 1.00 2bsdA1 ARG 256 HG3 0.10 -0.08 -0.10 -0.04 1.67 1.55 2bsdA1 ARG 256 HD2 -0.01 -0.06 0.08 -0.04 3.22 3.19 2bsdA1 ARG 256 HD3 -0.07 0.35 0.18 -0.04 3.22 3.64 2bsdA1 GLY 257 H -0.04 0.21 0.26 -0.55 8.43 8.31 2bsdA1 GLY 257 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 2bsdA1 GLY 257 HA3 0.13 0.24 0.96 -0.51 4.01 4.83 2bsdA1 ASN 258 H -0.03 0.14 0.23 -0.55 8.53 8.33 2bsdA1 ASN 258 HA -0.15 0.45 1.19 -0.75 4.76 5.50 2bsdA1 ASN 258 HB2 -0.04 -0.06 0.18 -0.04 2.88 2.92 2bsdA1 ASN 258 HB3 -0.06 0.02 0.03 -0.04 2.79 2.74 2bsdA1 ASN 258 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2bsdA1 ASN 258 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 2bsdA1 GLY 259 H -0.17 0.62 0.37 -0.55 8.43 8.70 2bsdA1 GLY 259 HA2 -0.04 0.12 0.79 -0.51 4.01 4.37 2bsdA1 GLY 259 HA3 -0.03 0.00 0.37 -0.51 4.01 3.84 2bsdA1 SER 260 H -0.04 0.19 0.24 -0.55 8.46 8.30 2bsdA1 SER 260 HA -0.08 0.34 1.27 -0.75 4.49 5.26 2bsdA1 SER 260 HB2 -0.16 0.11 0.16 -0.04 3.95 4.02 2bsdA1 SER 260 HB3 -0.10 -0.09 -0.05 -0.04 3.93 3.65 2bsdA1 TYR 261 H -0.30 0.64 0.42 -0.55 8.29 8.50 2bsdA1 TYR 261 HA -0.23 0.06 0.54 -0.75 4.56 4.17 2bsdA1 TYR 261 HB2 -0.02 0.05 0.15 -0.04 3.06 3.19 2bsdA1 TYR 261 HB3 -0.05 0.05 -0.08 -0.04 2.98 2.85 2bsdA1 TYR 261 HD2 0.01 0.08 -0.36 -0.04 7.15 6.84 2bsdA1 TYR 261 HE2 0.05 0.03 -0.20 -0.04 6.85 6.69 2bsdA1 PHE 262 H 0.12 0.16 0.19 -0.55 8.34 8.25 2bsdA1 PHE 262 HA -0.03 0.23 0.92 -0.75 4.62 4.99 2bsdA1 PHE 262 HB2 0.05 -0.01 0.10 -0.04 3.15 3.24 2bsdA1 PHE 262 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 2bsdA1 PHE 262 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.22 2bsdA1 PHE 262 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2bsdA1 PHE 262 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2bsdA1 ILE 263 H 0.16 0.54 0.30 -0.55 8.25 8.69 2bsdA1 ILE 263 HA 0.23 0.06 0.75 -0.75 4.18 4.47 2bsdA1 ILE 263 HB 0.05 0.02 0.17 -0.04 1.89 2.08 2bsdA1 ILE 263 HG12 0.24 0.10 -0.42 -0.04 1.49 1.37 2bsdA1 ILE 263 HG13 0.09 -0.06 -0.21 -0.04 1.21 0.98 2bsdA1 ILE 263 HG23 0.05 0.04 -0.11 -0.04 0.93 0.87 2bsdA1 ILE 263 HD13 -0.04 -0.01 -0.22 -0.04 0.88 0.57 2bsdA1 LYS 264 H 0.07 0.08 -0.00 -0.55 8.42 8.01 2bsdA1 LYS 264 HA 0.03 0.24 0.57 -0.75 4.32 4.41 2bsdA1 LYS 264 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 2bsdA1 LYS 264 HB3 -0.03 0.01 0.06 -0.04 1.79 1.79 2bsdA1 LYS 264 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2bsdA1 LYS 264 HG3 0.01 0.04 -0.17 -0.04 1.46 1.30 2bsdA1 LYS 264 HD2 -0.01 0.16 0.09 -0.04 1.69 1.88 2bsdA1 LYS 264 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.56 2bsdA1 LYS 264 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2bsdA1 LYS 264 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87