============================================================================= 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. HIS 7 0.900 33.544 12.993 2.135 -99.200 -91.000 PHE 20 1.000 49.761 25.922 -4.055 -99.200 -91.000 TYR 26 0.840 53.117 33.280 -12.720 -99.200 -91.000 PHE 41 1.000 51.676 51.399 0.265 -99.200 -91.000 TYR 60 0.840 54.058 50.551 5.164 -99.200 -91.000 TYR 61 0.840 46.405 47.059 7.499 -99.200 -91.000 TRP 66 1.040 49.550 38.005 -7.628 -99.200 -91.000 TRP6 66 1.020 50.061 38.625 -5.405 -99.200 -91.000 TRP 73 1.040 39.311 26.345 -7.366 -99.200 -91.000 TRP6 73 1.020 40.573 27.924 -6.135 -99.200 -91.000 TYR 78 0.840 39.786 21.129 -7.332 -99.200 -91.000 PHE 84 1.000 44.080 27.559 -1.946 -99.200 -91.000 TRP 92 1.040 56.163 35.788 -8.834 -99.200 -91.000 TRP6 92 1.020 54.821 37.727 -8.937 -99.200 -91.000 TYR 99 0.840 62.307 51.841 -6.365 -99.200 -91.000 HIS 117 0.900 35.668 31.287 -7.744 -99.200 -91.000 PHE 123 1.000 51.623 38.332 1.359 -99.200 -91.000 PHE 131 1.000 59.549 57.696 4.485 -99.200 -91.000 PHE 150 1.000 56.016 51.568 -0.031 -99.200 -91.000 TRP 153 1.040 65.797 46.061 -6.200 -99.200 -91.000 TRP6 153 1.020 66.051 48.366 -5.745 -99.200 -91.000 TYR 155 0.840 59.571 40.205 -11.943 -99.200 -91.000 PHE 158 1.000 58.445 47.930 -21.991 -99.200 -91.000 TYR 174 0.840 48.112 58.304 11.951 -99.200 -91.000 TYR 175 0.840 47.835 54.980 19.077 -99.200 -91.000 TYR 180 0.840 55.799 62.461 14.818 -99.200 -91.000 HIS 193 0.900 62.728 55.182 -18.723 -99.200 -91.000 TYR 194 0.840 64.550 53.963 -11.015 -99.200 -91.000 TYR 201 0.840 62.657 48.860 -13.678 -99.200 -91.000 PHE 210 1.000 55.352 63.688 8.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byqA1 ASP -5 HA -0.01 -0.14 0.21 -0.75 4.63 3.93 2byqA1 ASP -5 HB2 -0.00 0.06 0.07 -0.04 2.71 2.79 2byqA1 ASP -5 HB3 -0.00 -0.00 0.18 -0.04 2.70 2.84 2byqA1 ASP -4 H 0.01 0.26 0.15 -0.55 8.40 8.27 2byqA1 ASP -4 HA 0.01 0.18 0.88 -0.75 4.63 4.94 2byqA1 ASP -4 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2byqA1 ASP -4 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 2byqA1 ASP -3 H 0.01 0.15 0.08 -0.55 8.40 8.09 2byqA1 ASP -3 HA 0.07 0.13 0.60 -0.75 4.63 4.67 2byqA1 ASP -3 HB2 -0.01 0.01 0.11 -0.04 2.71 2.79 2byqA1 ASP -3 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 2byqA1 ASP -2 H -0.01 0.09 -0.25 -0.55 8.40 7.69 2byqA1 ASP -2 HA -0.06 0.08 0.43 -0.75 4.63 4.32 2byqA1 ASP -2 HB2 -0.01 0.13 0.04 -0.04 2.71 2.84 2byqA1 ASP -2 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 2byqA1 LYS -1 H 0.02 0.19 -0.36 -0.55 8.42 7.72 2byqA1 LYS -1 HA 0.03 0.06 0.43 -0.75 4.32 4.09 2byqA1 LYS -1 HB2 0.02 0.20 0.13 -0.04 1.87 2.19 2byqA1 LYS -1 HB3 0.02 0.00 -0.01 -0.04 1.79 1.76 2byqA1 LYS -1 HG2 0.02 -0.01 0.07 -0.04 1.46 1.49 2byqA1 LYS -1 HG3 0.01 0.13 0.15 -0.04 1.46 1.71 2byqA1 LYS -1 HD2 0.01 -0.04 0.12 -0.04 1.69 1.75 2byqA1 LYS -1 HD3 0.01 -0.01 0.04 -0.04 1.68 1.69 2byqA1 LYS -1 HE2 0.01 0.04 0.04 -0.04 2.99 3.03 2byqA1 LYS -1 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2byqA1 LEU 0 H 0.07 0.33 -0.31 -0.55 8.37 7.91 2byqA1 LEU 0 HA 0.02 0.03 0.36 -0.75 4.35 4.01 2byqA1 LEU 0 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 2byqA1 LEU 0 HB3 0.11 0.10 0.11 -0.04 1.64 1.91 2byqA1 LEU 0 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 2byqA1 LEU 0 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 2byqA1 LEU 0 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 2byqA1 HIS 1 H 0.26 0.37 -0.22 -0.55 8.41 8.28 2byqA1 HIS 1 HA -0.01 0.04 0.62 -0.75 4.63 4.53 2byqA1 HIS 1 HB2 -0.00 0.11 0.19 -0.04 3.26 3.51 2byqA1 HIS 1 HB3 -0.01 -0.00 0.01 -0.04 3.20 3.16 2byqA1 HIS 1 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 2byqA1 HIS 1 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 2byqA1 SER 2 H 0.09 0.52 0.02 -0.55 8.46 8.55 2byqA1 SER 2 HA 0.05 0.07 0.41 -0.75 4.49 4.26 2byqA1 SER 2 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2byqA1 SER 2 HB3 0.04 0.02 0.16 -0.04 3.93 4.11 2byqA1 GLN 3 H 0.02 0.23 -0.72 -0.55 8.47 7.45 2byqA1 GLN 3 HA -0.02 0.10 0.91 -0.75 4.36 4.59 2byqA1 GLN 3 HB2 -0.00 0.12 0.08 -0.04 2.15 2.31 2byqA1 GLN 3 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 2byqA1 GLN 3 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2byqA1 GLN 3 HG3 0.00 0.00 -0.12 -0.04 2.39 2.24 2byqA1 GLN 3 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 2byqA1 GLN 3 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2byqA1 ALA 4 H -0.03 0.46 0.12 -0.55 8.40 8.40 2byqA1 ALA 4 HA -0.06 0.02 0.58 -0.75 4.34 4.13 2byqA1 ALA 4 HB3 -0.11 0.02 0.18 -0.04 1.41 1.46 2byqA1 ASN 5 H -0.01 0.60 -0.16 -0.55 8.53 8.40 2byqA1 ASN 5 HA 0.01 0.05 0.45 -0.75 4.76 4.51 2byqA1 ASN 5 HB2 0.02 0.10 0.08 -0.04 2.88 3.04 2byqA1 ASN 5 HB3 0.04 0.14 -0.04 -0.04 2.79 2.89 2byqA1 ASN 5 HD21 0.02 -0.10 -0.37 -0.04 7.03 6.54 2byqA1 ASN 5 HD22 0.05 0.20 -0.38 -0.04 7.74 7.58 2byqA1 LEU 6 H -0.05 0.32 -0.15 -0.55 8.37 7.94 2byqA1 LEU 6 HA -0.27 0.05 0.53 -0.75 4.35 3.90 2byqA1 LEU 6 HB2 -0.09 0.10 0.22 -0.04 1.64 1.82 2byqA1 LEU 6 HB3 -0.08 0.02 0.24 -0.04 1.64 1.78 2byqA1 LEU 6 HG -0.21 -0.01 -0.17 -0.04 1.64 1.21 2byqA1 LEU 6 HD13 -0.48 -0.01 0.06 -0.04 0.93 0.46 2byqA1 LEU 6 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 2byqA1 MET 7 H -0.09 0.56 -0.17 -0.55 8.47 8.23 2byqA1 MET 7 HA -0.12 -0.00 0.44 -0.75 4.52 4.09 2byqA1 MET 7 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 2byqA1 MET 7 HB3 -0.06 0.10 0.10 -0.04 2.03 2.13 2byqA1 MET 7 HG2 -0.04 -0.01 0.02 -0.04 2.63 2.56 2byqA1 MET 7 HG3 -0.04 -0.04 0.08 -0.04 2.56 2.52 2byqA1 MET 7 HE3 -0.03 0.00 0.01 -0.04 2.10 2.03 2byqA1 ARG 8 H -0.08 0.26 -0.48 -0.55 8.46 7.62 2byqA1 ARG 8 HA -0.05 0.04 0.62 -0.75 4.34 4.19 2byqA1 ARG 8 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 2byqA1 ARG 8 HB3 0.06 0.07 0.16 -0.04 1.80 2.05 2byqA1 ARG 8 HG2 0.09 -0.01 -0.12 -0.04 1.67 1.59 2byqA1 ARG 8 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 2byqA1 ARG 8 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2byqA1 ARG 8 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2byqA1 LEU 9 H -0.18 0.74 0.10 -0.55 8.37 8.49 2byqA1 LEU 9 HA -0.74 0.01 0.40 -0.75 4.35 3.26 2byqA1 LEU 9 HB2 -1.23 -0.02 0.08 -0.04 1.64 0.43 2byqA1 LEU 9 HB3 -0.74 0.07 0.19 -0.04 1.64 1.11 2byqA1 LEU 9 HG -1.27 0.01 -0.34 -0.04 1.64 0.01 2byqA1 LEU 9 HD13 -1.82 -0.01 -0.13 -0.04 0.93 -1.07 2byqA1 LEU 9 HD23 -1.53 -0.01 -0.14 -0.04 0.89 -0.83 2byqA1 LYS 10 H -0.52 0.59 -0.14 -0.55 8.42 7.80 2byqA1 LYS 10 HA -0.71 0.03 0.38 -0.75 4.32 3.26 2byqA1 LYS 10 HB2 -0.21 0.07 0.10 -0.04 1.87 1.79 2byqA1 LYS 10 HB3 0.02 -0.05 -0.00 -0.04 1.79 1.71 2byqA1 LYS 10 HG2 -0.91 -0.03 -0.01 -0.04 1.46 0.46 2byqA1 LYS 10 HG3 -0.71 0.17 0.05 -0.04 1.46 0.93 2byqA1 LYS 10 HD2 -0.19 -0.00 -0.01 -0.04 1.69 1.45 2byqA1 LYS 10 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.50 2byqA1 LYS 10 HE2 0.25 -0.01 0.01 -0.04 2.99 3.20 2byqA1 LYS 10 HE3 0.50 0.01 -0.01 -0.04 2.99 3.45 2byqA1 SER 11 H -0.15 0.44 -0.23 -0.55 8.46 7.98 2byqA1 SER 11 HA -0.00 -0.05 0.45 -0.75 4.49 4.13 2byqA1 SER 11 HB2 -0.03 -0.04 0.15 -0.04 3.95 3.99 2byqA1 SER 11 HB3 -0.06 0.13 0.27 -0.04 3.93 4.23 2byqA1 ASP 12 H -0.12 0.74 -0.04 -0.55 8.40 8.43 2byqA1 ASP 12 HA -0.03 -0.03 0.23 -0.75 4.63 4.05 2byqA1 ASP 12 HB2 -0.08 0.08 0.06 -0.04 2.71 2.72 2byqA1 ASP 12 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 2byqA1 LEU 13 H -0.34 0.40 -0.40 -0.55 8.37 7.48 2byqA1 LEU 13 HA -0.15 0.13 0.70 -0.75 4.35 4.28 2byqA1 LEU 13 HB2 -0.87 0.02 0.17 -0.04 1.64 0.92 2byqA1 LEU 13 HB3 -0.58 -0.05 0.00 -0.04 1.64 0.97 2byqA1 LEU 13 HG -0.45 0.07 -0.07 -0.04 1.64 1.16 2byqA1 LEU 13 HD13 -0.22 -0.04 -0.15 -0.04 0.93 0.47 2byqA1 LEU 13 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 2byqA1 PHE 14 H -0.34 0.60 0.13 -0.55 8.34 8.18 2byqA1 PHE 14 HA 0.05 0.07 0.37 -0.75 4.62 4.35 2byqA1 PHE 14 HB2 0.00 -0.01 0.09 -0.04 3.15 3.20 2byqA1 PHE 14 HB3 0.04 -0.05 0.10 -0.04 3.06 3.10 2byqA1 PHE 14 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 2byqA1 PHE 14 HE2 0.10 -0.06 -0.05 -0.04 7.38 7.33 2byqA1 PHE 14 HZ 0.32 -0.07 -0.10 -0.04 7.32 7.43 2byqA1 ASN 15 H 0.07 0.57 0.03 -0.55 8.53 8.66 2byqA1 ASN 15 HA 0.08 0.20 0.93 -0.75 4.76 5.22 2byqA1 ASN 15 HB2 0.04 -0.05 0.22 -0.04 2.88 3.04 2byqA1 ASN 15 HB3 0.06 -0.03 0.11 -0.04 2.79 2.89 2byqA1 ASN 15 HD21 0.06 -0.05 -0.01 -0.04 7.03 6.99 2byqA1 ASN 15 HD22 0.06 -0.00 -0.05 -0.04 7.74 7.71 2byqA1 ARG 16 H 0.04 0.47 -0.48 -0.55 8.46 7.93 2byqA1 ARG 16 HA 0.03 -0.03 0.51 -0.75 4.34 4.09 2byqA1 ARG 16 HB2 0.01 0.28 0.06 -0.04 1.90 2.21 2byqA1 ARG 16 HB3 0.02 -0.00 0.01 -0.04 1.80 1.78 2byqA1 ARG 16 HG2 0.02 -0.05 0.03 -0.04 1.67 1.62 2byqA1 ARG 16 HG3 0.02 -0.10 0.07 -0.04 1.67 1.62 2byqA1 ARG 16 HD2 0.02 0.03 0.18 -0.04 3.22 3.41 2byqA1 ARG 16 HD3 0.01 0.05 -0.30 -0.04 3.22 2.94 2byqA1 SER 17 H 0.04 0.03 0.04 -0.55 8.46 8.02 2byqA1 SER 17 HA 0.05 -0.03 0.29 -0.75 4.49 4.04 2byqA1 SER 17 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 2byqA1 SER 17 HB3 0.07 0.03 0.26 -0.04 3.93 4.25 2byqA1 PRO 18 HA 0.11 0.20 0.00 -0.51 4.44 4.24 2byqA1 PRO 18 HB2 0.06 0.01 -0.04 -0.04 2.28 2.27 2byqA1 PRO 18 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 2byqA1 PRO 18 HG2 0.04 -0.01 0.01 -0.04 2.03 2.03 2byqA1 PRO 18 HG3 0.05 0.04 -0.07 -0.04 2.03 2.01 2byqA1 PRO 18 HD2 0.05 0.10 0.02 -0.04 3.68 3.80 2byqA1 PRO 18 HD3 0.04 -0.04 0.10 -0.04 3.65 3.71 2byqA1 MET 19 H 0.16 0.21 0.13 -0.55 8.47 8.41 2byqA1 MET 19 HA 0.20 -0.01 0.45 -0.75 4.52 4.40 2byqA1 MET 19 HB2 0.12 0.01 0.06 -0.04 2.15 2.29 2byqA1 MET 19 HB3 0.09 -0.06 -0.18 -0.04 2.03 1.84 2byqA1 MET 19 HG2 0.10 -0.09 -0.06 -0.04 2.63 2.54 2byqA1 MET 19 HG3 0.12 0.06 -0.17 -0.04 2.56 2.52 2byqA1 MET 19 HE3 0.22 -0.02 -0.06 -0.04 2.10 2.19 2byqA1 TYR 20 H 0.26 0.12 0.05 -0.55 8.29 8.17 2byqA1 TYR 20 HA 0.02 0.09 0.55 -0.75 4.56 4.46 2byqA1 TYR 20 HB2 0.07 0.06 0.13 -0.04 3.06 3.27 2byqA1 TYR 20 HB3 0.12 -0.07 0.12 -0.04 2.98 3.10 2byqA1 TYR 20 HD2 -0.04 -0.01 -0.06 -0.04 7.15 7.01 2byqA1 TYR 20 HE2 -0.75 -0.02 -0.09 -0.04 6.85 5.95 2byqA1 PRO 21 HA -0.04 0.13 0.27 -0.51 4.44 4.29 2byqA1 PRO 21 HB2 -0.13 -0.01 0.10 -0.04 2.28 2.20 2byqA1 PRO 21 HB3 -0.06 0.02 0.12 -0.04 2.02 2.05 2byqA1 PRO 21 HG2 -0.19 -0.02 0.06 -0.04 2.03 1.84 2byqA1 PRO 21 HG3 -0.09 0.06 0.12 -0.04 2.03 2.08 2byqA1 PRO 21 HD2 -0.80 0.18 0.11 -0.04 3.68 3.13 2byqA1 PRO 21 HD3 -0.21 0.06 0.29 -0.04 3.65 3.75 2byqA1 GLY 22 H -1.03 0.02 -0.51 -0.55 8.43 6.36 2byqA1 GLY 22 HA2 -1.58 -0.04 0.25 -0.51 4.01 2.13 2byqA1 GLY 22 HA3 -0.23 0.14 0.73 -0.51 4.01 4.14 2byqA1 PRO 23 HA -0.29 0.16 0.58 -0.51 4.44 4.38 2byqA1 PRO 23 HB2 -0.18 0.08 -0.01 -0.04 2.28 2.13 2byqA1 PRO 23 HB3 -0.30 0.06 0.12 -0.04 2.02 1.86 2byqA1 PRO 23 HG2 -0.79 -0.07 -0.06 -0.04 2.03 1.06 2byqA1 PRO 23 HG3 -0.61 -0.00 -0.02 -0.04 2.03 1.35 2byqA1 PRO 23 HD2 -0.88 0.06 0.16 -0.04 3.68 2.98 2byqA1 PRO 23 HD3 -1.66 0.09 0.07 -0.04 3.65 2.11 2byqA1 THR 24 H -0.09 0.37 0.17 -0.55 8.28 8.18 2byqA1 THR 24 HA 0.03 0.15 0.42 -0.75 4.39 4.24 2byqA1 THR 24 HB -0.02 -0.16 0.13 -0.04 4.32 4.23 2byqA1 THR 24 HG23 -0.03 0.06 -0.07 -0.04 1.22 1.14 2byqA1 LYS 25 H 0.02 0.13 0.06 -0.55 8.42 8.09 2byqA1 LYS 25 HA 0.05 0.29 0.40 -0.75 4.32 4.30 2byqA1 LYS 25 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.82 2byqA1 LYS 25 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.74 2byqA1 LYS 25 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 2byqA1 LYS 25 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 2byqA1 LYS 25 HD2 -0.17 0.04 0.02 -0.04 1.69 1.54 2byqA1 LYS 25 HD3 0.09 -0.03 -0.04 -0.04 1.68 1.66 2byqA1 LYS 25 HE2 0.10 -0.06 0.01 -0.04 2.99 3.00 2byqA1 LYS 25 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2byqA1 ASP 26 H -0.02 0.00 -0.22 -0.55 8.40 7.62 2byqA1 ASP 26 HA -0.01 0.09 0.44 -0.75 4.63 4.39 2byqA1 ASP 26 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.62 2byqA1 ASP 26 HB3 -0.02 0.04 0.00 -0.04 2.70 2.69 2byqA1 ASP 27 H -0.02 0.12 -0.50 -0.55 8.40 7.45 2byqA1 ASP 27 HA -0.00 0.19 0.79 -0.75 4.63 4.86 2byqA1 ASP 27 HB2 -0.02 -0.03 -0.12 -0.04 2.71 2.50 2byqA1 ASP 27 HB3 -0.06 -0.12 0.19 -0.04 2.70 2.67 2byqA1 PRO 28 HA -0.02 0.21 0.48 -0.51 4.44 4.60 2byqA1 PRO 28 HB2 0.02 -0.11 -0.12 -0.04 2.28 2.03 2byqA1 PRO 28 HB3 0.03 0.08 -0.06 -0.04 2.02 2.04 2byqA1 PRO 28 HG2 0.03 -0.09 0.04 -0.04 2.03 1.97 2byqA1 PRO 28 HG3 0.03 0.33 0.14 -0.04 2.03 2.49 2byqA1 PRO 28 HD2 0.01 -0.00 0.10 -0.04 3.68 3.74 2byqA1 PRO 28 HD3 0.00 0.15 -0.37 -0.04 3.65 3.39 2byqA1 LEU 29 H -0.04 0.66 0.38 -0.55 8.37 8.83 2byqA1 LEU 29 HA 0.01 0.15 0.99 -0.75 4.35 4.74 2byqA1 LEU 29 HB2 -0.13 0.08 -0.04 -0.04 1.64 1.51 2byqA1 LEU 29 HB3 -0.15 -0.06 0.14 -0.04 1.64 1.53 2byqA1 LEU 29 HG 0.08 0.03 -0.15 -0.04 1.64 1.56 2byqA1 LEU 29 HD13 0.08 -0.03 0.12 -0.04 0.93 1.05 2byqA1 LEU 29 HD23 -0.22 -0.03 -0.10 -0.04 0.89 0.50 2byqA1 THR 30 H 0.06 0.20 0.19 -0.55 8.28 8.19 2byqA1 THR 30 HA 0.05 0.30 1.16 -0.75 4.39 5.15 2byqA1 THR 30 HB 0.06 -0.03 0.10 -0.04 4.32 4.40 2byqA1 THR 30 HG23 0.06 -0.01 -0.37 -0.04 1.22 0.86 2byqA1 VAL 31 H 0.09 0.74 0.39 -0.55 8.24 8.92 2byqA1 VAL 31 HA 0.26 0.34 1.00 -0.75 4.13 4.98 2byqA1 VAL 31 HB 0.11 -0.05 0.10 -0.04 2.12 2.23 2byqA1 VAL 31 HG13 0.22 -0.00 -0.15 -0.04 0.97 1.00 2byqA1 VAL 31 HG23 0.08 -0.00 -0.13 -0.04 0.95 0.85 2byqA1 THR 32 H 0.17 0.69 0.42 -0.55 8.28 9.01 2byqA1 THR 32 HA 0.07 0.33 0.98 -0.75 4.39 5.02 2byqA1 THR 32 HB 0.06 -0.06 0.19 -0.04 4.32 4.48 2byqA1 THR 32 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 2byqA1 LEU 33 H 0.05 0.47 0.35 -0.55 8.37 8.69 2byqA1 LEU 33 HA -0.05 0.41 1.08 -0.75 4.35 5.04 2byqA1 LEU 33 HB2 0.07 -0.05 0.02 -0.04 1.64 1.63 2byqA1 LEU 33 HB3 -0.08 -0.03 -0.09 -0.04 1.64 1.40 2byqA1 LEU 33 HG 0.08 0.02 -0.25 -0.04 1.64 1.44 2byqA1 LEU 33 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.86 2byqA1 LEU 33 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.72 2byqA1 GLY 34 H -0.24 0.50 0.34 -0.55 8.43 8.48 2byqA1 GLY 34 HA2 -0.02 0.11 0.73 -0.51 4.01 4.32 2byqA1 GLY 34 HA3 -0.07 0.02 0.35 -0.51 4.01 3.81 2byqA1 PHE 35 H 0.08 0.20 0.14 -0.55 8.34 8.21 2byqA1 PHE 35 HA -0.16 0.35 1.17 -0.75 4.62 5.23 2byqA1 PHE 35 HB2 -0.18 -0.04 0.07 -0.04 3.15 2.95 2byqA1 PHE 35 HB3 -0.25 0.01 -0.11 -0.04 3.06 2.66 2byqA1 PHE 35 HD2 -0.49 -0.01 -0.22 -0.04 7.28 6.52 2byqA1 PHE 35 HE2 -0.94 0.01 -0.17 -0.04 7.38 6.25 2byqA1 PHE 35 HZ -1.72 -0.00 -0.15 -0.04 7.32 5.41 2byqA1 THR 36 H -0.16 0.68 0.29 -0.55 8.28 8.54 2byqA1 THR 36 HA -0.10 0.14 1.05 -0.75 4.39 4.74 2byqA1 THR 36 HB -1.18 -0.07 0.19 -0.04 4.32 3.22 2byqA1 THR 36 HG23 -0.25 0.01 -0.18 -0.04 1.22 0.76 2byqA1 LEU 37 H 0.00 0.36 0.04 -0.55 8.37 8.23 2byqA1 LEU 37 HA 0.13 0.05 0.85 -0.75 4.35 4.63 2byqA1 LEU 37 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.52 2byqA1 LEU 37 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2byqA1 LEU 37 HG 0.19 0.01 -0.27 -0.04 1.64 1.52 2byqA1 LEU 37 HD13 0.22 -0.04 -0.20 -0.04 0.93 0.87 2byqA1 LEU 37 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 2byqA1 GLN 38 H 0.11 0.51 0.44 -0.55 8.47 8.98 2byqA1 GLN 38 HA 0.07 0.21 0.58 -0.75 4.36 4.47 2byqA1 GLN 38 HB2 0.02 0.05 -0.00 -0.04 2.15 2.17 2byqA1 GLN 38 HB3 -0.01 -0.04 -0.11 -0.04 2.02 1.82 2byqA1 GLN 38 HG2 0.04 0.14 -0.02 -0.04 2.40 2.52 2byqA1 GLN 38 HG3 -0.00 -0.06 -0.22 -0.04 2.39 2.06 2byqA1 GLN 38 HE21 0.15 -0.01 -0.07 -0.04 6.97 7.00 2byqA1 GLN 38 HE22 0.13 0.04 -0.05 -0.04 7.69 7.77 2byqA1 ASP 39 H 0.10 0.43 0.31 -0.55 8.40 8.70 2byqA1 ASP 39 HA -0.28 0.11 0.55 -0.75 4.63 4.25 2byqA1 ASP 39 HB2 -0.10 0.10 -0.27 -0.04 2.71 2.39 2byqA1 ASP 39 HB3 -0.03 -0.07 -0.02 -0.04 2.70 2.54 2byqA1 ILE 40 H 0.27 0.27 0.05 -0.55 8.25 8.30 2byqA1 ILE 40 HA 0.06 0.16 0.92 -0.75 4.18 4.57 2byqA1 ILE 40 HB 0.15 0.02 0.07 -0.04 1.89 2.09 2byqA1 ILE 40 HG12 -0.19 0.02 -0.11 -0.04 1.49 1.17 2byqA1 ILE 40 HG13 0.09 -0.08 -0.21 -0.04 1.21 0.96 2byqA1 ILE 40 HG23 -0.46 0.01 -0.24 -0.04 0.93 0.20 2byqA1 ILE 40 HD13 -0.47 0.02 -0.21 -0.04 0.88 0.18 2byqA1 VAL 41 H 0.07 0.39 0.06 -0.55 8.24 8.21 2byqA1 VAL 41 HA 0.09 0.01 0.33 -0.75 4.13 3.80 2byqA1 VAL 41 HB 0.05 -0.01 0.04 -0.04 2.12 2.15 2byqA1 VAL 41 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 2byqA1 VAL 41 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 2byqA1 LYS 42 H 0.07 0.32 0.14 -0.55 8.42 8.41 2byqA1 LYS 42 HA 0.23 0.18 0.83 -0.75 4.32 4.81 2byqA1 LYS 42 HB2 0.07 0.09 -0.20 -0.04 1.87 1.79 2byqA1 LYS 42 HB3 0.05 -0.05 -0.03 -0.04 1.79 1.72 2byqA1 LYS 42 HG2 0.03 -0.05 -0.30 -0.04 1.46 1.10 2byqA1 LYS 42 HG3 0.07 -0.01 -0.13 -0.04 1.46 1.35 2byqA1 LYS 42 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 2byqA1 LYS 42 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 2byqA1 LYS 42 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 2byqA1 LYS 42 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.83 2byqA1 ALA 43 H 0.19 0.24 0.07 -0.55 8.40 8.36 2byqA1 ALA 43 HA -0.05 0.20 0.84 -0.75 4.34 4.57 2byqA1 ALA 43 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 2byqA1 ASP 44 H -0.01 0.88 0.24 -0.55 8.40 8.95 2byqA1 ASP 44 HA 0.03 0.10 0.67 -0.75 4.63 4.67 2byqA1 ASP 44 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 2byqA1 ASP 44 HB3 -0.01 -0.06 0.27 -0.04 2.70 2.86 2byqA1 SER 45 H 0.03 0.27 0.24 -0.55 8.46 8.45 2byqA1 SER 45 HA -0.00 0.13 0.42 -0.75 4.49 4.28 2byqA1 SER 45 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2byqA1 SER 45 HB3 0.03 0.07 0.05 -0.04 3.93 4.04 2byqA1 SER 46 H 0.01 0.03 -0.20 -0.55 8.46 7.75 2byqA1 SER 46 HA 0.00 0.22 0.72 -0.75 4.49 4.68 2byqA1 SER 46 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 2byqA1 SER 46 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 2byqA1 THR 47 H -0.01 0.05 -0.18 -0.55 8.28 7.60 2byqA1 THR 47 HA -0.01 0.27 0.84 -0.75 4.39 4.74 2byqA1 THR 47 HB -0.01 0.06 0.09 -0.04 4.32 4.42 2byqA1 THR 47 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 2byqA1 ASN 48 H -0.02 0.06 -0.03 -0.55 8.53 7.99 2byqA1 ASN 48 HA -0.04 0.06 0.39 -0.75 4.76 4.42 2byqA1 ASN 48 HB2 -0.03 0.13 0.00 -0.04 2.88 2.94 2byqA1 ASN 48 HB3 -0.06 -0.09 0.01 -0.04 2.79 2.62 2byqA1 ASN 48 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2byqA1 ASN 48 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 2byqA1 GLU 49 H -0.05 0.06 -0.01 -0.55 8.60 8.06 2byqA1 GLU 49 HA -0.16 0.35 0.97 -0.75 4.29 4.70 2byqA1 GLU 49 HB2 -0.03 -0.13 -0.01 -0.04 2.09 1.87 2byqA1 GLU 49 HB3 -0.04 -0.01 -0.09 -0.04 1.99 1.81 2byqA1 GLU 49 HG2 -0.04 0.05 -0.20 -0.04 2.34 2.11 2byqA1 GLU 49 HG3 -0.04 0.07 -0.35 -0.04 2.34 1.99 2byqA1 VAL 50 H -0.32 0.61 0.28 -0.55 8.24 8.26 2byqA1 VAL 50 HA -0.08 0.15 0.95 -0.75 4.13 4.39 2byqA1 VAL 50 HB -0.50 0.04 -0.04 -0.04 2.12 1.58 2byqA1 VAL 50 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 2byqA1 VAL 50 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 2byqA1 ASP 51 H -0.00 0.80 0.33 -0.55 8.40 8.98 2byqA1 ASP 51 HA 0.11 0.45 1.18 -0.75 4.63 5.61 2byqA1 ASP 51 HB2 0.04 -0.14 0.20 -0.04 2.71 2.78 2byqA1 ASP 51 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2byqA1 LEU 52 H 0.18 0.61 0.34 -0.55 8.37 8.95 2byqA1 LEU 52 HA 0.10 0.17 1.12 -0.75 4.35 4.99 2byqA1 LEU 52 HB2 0.31 -0.06 0.03 -0.04 1.64 1.88 2byqA1 LEU 52 HB3 0.24 0.03 -0.01 -0.04 1.64 1.85 2byqA1 LEU 52 HG 0.33 0.02 -0.20 -0.04 1.64 1.75 2byqA1 LEU 52 HD13 -0.07 -0.00 -0.17 -0.04 0.93 0.65 2byqA1 LEU 52 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 2byqA1 VAL 53 H 0.06 0.72 0.39 -0.55 8.24 8.87 2byqA1 VAL 53 HA -0.19 0.36 0.97 -0.75 4.13 4.52 2byqA1 VAL 53 HB -0.03 -0.07 0.18 -0.04 2.12 2.16 2byqA1 VAL 53 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 2byqA1 VAL 53 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.84 2byqA1 TYR 54 H -0.66 0.55 0.30 -0.55 8.29 7.93 2byqA1 TYR 54 HA -0.03 0.07 0.90 -0.75 4.56 4.73 2byqA1 TYR 54 HB2 0.04 0.16 -0.00 -0.04 3.06 3.22 2byqA1 TYR 54 HB3 0.04 -0.10 -0.06 -0.04 2.98 2.81 2byqA1 TYR 54 HD2 0.06 -0.05 -0.41 -0.04 7.15 6.70 2byqA1 TYR 54 HE2 0.12 0.01 -0.14 -0.04 6.85 6.80 2byqA1 TYR 55 H -0.22 0.49 0.32 -0.55 8.29 8.33 2byqA1 TYR 55 HA 0.07 0.20 0.36 -0.75 4.56 4.43 2byqA1 TYR 55 HB2 -0.06 0.07 -0.21 -0.04 3.06 2.82 2byqA1 TYR 55 HB3 -0.05 -0.02 0.17 -0.04 2.98 3.04 2byqA1 TYR 55 HD2 -0.03 0.00 -0.18 -0.04 7.15 6.90 2byqA1 TYR 55 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.73 2byqA1 GLU 56 H 0.08 0.66 0.13 -0.55 8.60 8.93 2byqA1 GLU 56 HA -0.61 0.21 0.96 -0.75 4.29 4.09 2byqA1 GLU 56 HB2 -0.32 -0.08 -0.05 -0.04 2.09 1.60 2byqA1 GLU 56 HB3 -0.08 0.10 0.18 -0.04 1.99 2.16 2byqA1 GLU 56 HG2 -0.38 0.06 -0.30 -0.04 2.34 1.67 2byqA1 GLU 56 HG3 -1.33 -0.05 -0.08 -0.04 2.34 0.84 2byqA1 GLN 57 H -0.25 0.59 0.34 -0.55 8.47 8.60 2byqA1 GLN 57 HA -0.05 0.18 0.95 -0.75 4.36 4.69 2byqA1 GLN 57 HB2 0.02 -0.04 -0.02 -0.04 2.15 2.07 2byqA1 GLN 57 HB3 -0.05 -0.08 0.14 -0.04 2.02 1.99 2byqA1 GLN 57 HG2 -0.01 0.09 -0.40 -0.04 2.40 2.04 2byqA1 GLN 57 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.24 2byqA1 GLN 57 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 2byqA1 GLN 57 HE22 -0.01 0.05 -0.18 -0.04 7.69 7.51 2byqA1 GLN 58 H 0.06 0.74 0.44 -0.55 8.47 9.16 2byqA1 GLN 58 HA 0.12 0.33 1.06 -0.75 4.36 5.12 2byqA1 GLN 58 HB2 0.51 0.02 0.22 -0.04 2.15 2.85 2byqA1 GLN 58 HB3 0.47 -0.04 0.02 -0.04 2.02 2.43 2byqA1 GLN 58 HG2 0.06 -0.04 -0.16 -0.04 2.40 2.22 2byqA1 GLN 58 HG3 0.05 0.07 -0.18 -0.04 2.39 2.28 2byqA1 GLN 58 HE21 0.09 0.02 -0.02 -0.04 6.97 7.03 2byqA1 GLN 58 HE22 0.05 -0.05 -0.09 -0.04 7.69 7.55 2byqA1 ARG 59 H 0.22 0.44 0.38 -0.55 8.46 8.95 2byqA1 ARG 59 HA -0.08 0.40 1.10 -0.75 4.34 5.01 2byqA1 ARG 59 HB2 0.05 -0.09 0.17 -0.04 1.90 2.00 2byqA1 ARG 59 HB3 -0.03 0.04 0.08 -0.04 1.80 1.86 2byqA1 ARG 59 HG2 -0.05 0.09 -0.02 -0.04 1.67 1.65 2byqA1 ARG 59 HG3 0.00 -0.04 -0.24 -0.04 1.67 1.36 2byqA1 ARG 59 HD2 -0.03 -0.05 -0.08 -0.04 3.22 3.01 2byqA1 ARG 59 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2byqA1 TRP 60 H -0.44 0.51 0.38 -0.55 7.97 7.88 2byqA1 TRP 60 HA 0.03 0.24 0.66 -0.75 4.62 4.79 2byqA1 TRP 60 HB2 0.06 -0.01 0.17 -0.04 3.23 3.41 2byqA1 TRP 60 HB3 0.12 0.00 0.01 -0.04 3.23 3.33 2byqA1 TRP 60 HD1 0.03 0.05 -0.22 -0.04 7.22 7.04 2byqA1 TRP 60 HE1 0.22 0.08 -0.12 -0.04 10.20 10.34 2byqA1 TRP 60 HE3 0.09 -0.12 -0.45 -0.04 7.59 7.07 2byqA1 TRP 60 HZ2 -0.02 0.22 -0.01 -0.04 7.44 7.59 2byqA1 TRP 60 HZ3 0.11 -0.02 -0.15 -0.04 7.13 7.03 2byqA1 TRP 60 HH2 -0.11 -0.01 -0.08 -0.04 7.19 6.95 2byqA1 LYS 61 H 0.25 0.28 0.24 -0.55 8.42 8.63 2byqA1 LYS 61 HA -0.10 0.24 0.87 -0.75 4.32 4.58 2byqA1 LYS 61 HB2 -0.03 -0.03 -0.17 -0.04 1.87 1.60 2byqA1 LYS 61 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 2byqA1 LYS 61 HG2 -0.04 -0.04 -0.18 -0.04 1.46 1.16 2byqA1 LYS 61 HG3 -0.09 0.07 -0.25 -0.04 1.46 1.15 2byqA1 LYS 61 HD2 -0.10 -0.07 -0.10 -0.04 1.69 1.38 2byqA1 LYS 61 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.48 2byqA1 LYS 61 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 2byqA1 LYS 61 HE3 -0.09 0.27 -0.00 -0.04 2.99 3.13 2byqA1 LEU 62 H -0.06 0.66 0.15 -0.55 8.37 8.57 2byqA1 LEU 62 HA -0.06 0.15 0.95 -0.75 4.35 4.64 2byqA1 LEU 62 HB2 -0.06 0.07 0.12 -0.04 1.64 1.74 2byqA1 LEU 62 HB3 -0.25 -0.10 0.03 -0.04 1.64 1.29 2byqA1 LEU 62 HG 0.26 -0.07 -0.51 -0.04 1.64 1.28 2byqA1 LEU 62 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 2byqA1 LEU 62 HD23 -0.58 0.04 0.00 -0.04 0.89 0.30 2byqA1 ASN 63 H -0.02 0.22 0.12 -0.55 8.53 8.31 2byqA1 ASN 63 HA -0.01 0.12 0.45 -0.75 4.76 4.55 2byqA1 ASN 63 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2byqA1 ASN 63 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 2byqA1 ASN 63 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 2byqA1 ASN 63 HD22 0.01 0.02 0.05 -0.04 7.74 7.79 2byqA1 SER 64 H -0.02 0.01 -0.31 -0.55 8.46 7.60 2byqA1 SER 64 HA 0.06 0.13 0.40 -0.75 4.49 4.32 2byqA1 SER 64 HB2 0.10 0.13 0.14 -0.04 3.95 4.28 2byqA1 SER 64 HB3 0.10 -0.06 0.09 -0.04 3.93 4.02 2byqA1 LEU 65 H 0.01 0.44 -0.41 -0.55 8.37 7.86 2byqA1 LEU 65 HA 0.12 0.23 0.82 -0.75 4.35 4.75 2byqA1 LEU 65 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 2byqA1 LEU 65 HB3 0.12 -0.07 0.11 -0.04 1.64 1.75 2byqA1 LEU 65 HG 0.07 -0.07 -0.20 -0.04 1.64 1.40 2byqA1 LEU 65 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.89 2byqA1 LEU 65 HD23 0.20 0.03 -0.04 -0.04 0.89 1.04 2byqA1 MET 66 H 0.07 0.39 -0.28 -0.55 8.47 8.10 2byqA1 MET 66 HA -0.04 0.08 0.54 -0.75 4.52 4.35 2byqA1 MET 66 HB2 0.03 0.21 0.17 -0.04 2.15 2.53 2byqA1 MET 66 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.88 2byqA1 MET 66 HG2 -0.10 -0.09 -0.85 -0.04 2.63 1.55 2byqA1 MET 66 HG3 -0.03 -0.07 -0.03 -0.04 2.56 2.39 2byqA1 MET 66 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 2byqA1 TRP 67 H -0.20 0.70 0.39 -0.55 7.97 8.31 2byqA1 TRP 67 HA 0.07 0.08 0.56 -0.75 4.62 4.58 2byqA1 TRP 67 HB2 0.06 -0.06 0.02 -0.04 3.23 3.21 2byqA1 TRP 67 HB3 -0.05 0.15 -0.37 -0.04 3.23 2.92 2byqA1 TRP 67 HD1 0.21 -0.05 -0.75 -0.04 7.22 6.59 2byqA1 TRP 67 HE1 0.06 0.34 -0.10 -0.04 10.20 10.47 2byqA1 TRP 67 HE3 0.00 0.20 -0.27 -0.04 7.59 7.48 2byqA1 TRP 67 HZ2 0.15 -0.11 -0.78 -0.04 7.44 6.67 2byqA1 TRP 67 HZ3 0.03 0.04 -0.32 -0.04 7.13 6.84 2byqA1 TRP 67 HH2 0.09 0.07 -0.27 -0.04 7.19 7.03 2byqA1 ASP 68 H 0.39 0.18 0.10 -0.55 8.40 8.51 2byqA1 ASP 68 HA 0.04 0.26 0.95 -0.75 4.63 5.13 2byqA1 ASP 68 HB2 0.08 0.09 0.05 -0.04 2.71 2.89 2byqA1 ASP 68 HB3 0.15 0.03 0.14 -0.04 2.70 2.98 2byqA1 PRO 69 HA 0.52 0.25 0.25 -0.51 4.44 4.95 2byqA1 PRO 69 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.16 2byqA1 PRO 69 HB3 0.05 0.02 -0.29 -0.04 2.02 1.76 2byqA1 PRO 69 HG2 -0.42 0.02 0.05 -0.04 2.03 1.63 2byqA1 PRO 69 HG3 -0.48 0.17 0.06 -0.04 2.03 1.74 2byqA1 PRO 69 HD2 -0.09 0.05 0.21 -0.04 3.68 3.81 2byqA1 PRO 69 HD3 -0.25 0.39 0.30 -0.04 3.65 4.05 2byqA1 ASN 70 H 0.08 0.17 -0.42 -0.55 8.53 7.81 2byqA1 ASN 70 HA 0.04 -0.02 0.38 -0.75 4.76 4.40 2byqA1 ASN 70 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 2byqA1 ASN 70 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 2byqA1 ASN 70 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2byqA1 ASN 70 HD22 0.00 0.03 0.03 -0.04 7.74 7.77 2byqA1 GLU 71 H 0.13 0.56 -0.38 -0.55 8.60 8.37 2byqA1 GLU 71 HA -0.14 0.18 0.88 -0.75 4.29 4.46 2byqA1 GLU 71 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 2byqA1 GLU 71 HB3 -0.60 0.03 0.07 -0.04 1.99 1.45 2byqA1 GLU 71 HG2 -0.13 0.01 0.08 -0.04 2.34 2.26 2byqA1 GLU 71 HG3 -0.04 -0.04 -0.09 -0.04 2.34 2.13 2byqA1 TYR 72 H 0.14 0.41 -0.01 -0.55 8.29 8.28 2byqA1 TYR 72 HA -0.03 0.20 0.81 -0.75 4.56 4.78 2byqA1 TYR 72 HB2 0.03 0.01 0.01 -0.04 3.06 3.08 2byqA1 TYR 72 HB3 -0.14 0.00 0.10 -0.04 2.98 2.90 2byqA1 TYR 72 HD2 0.02 0.05 -0.07 -0.04 7.15 7.11 2byqA1 TYR 72 HE2 -0.03 -0.03 -0.15 -0.04 6.85 6.60 2byqA1 GLY 73 H 0.05 0.05 -0.05 -0.55 8.43 7.93 2byqA1 GLY 73 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 2byqA1 GLY 73 HA3 0.05 0.08 0.32 -0.51 4.01 3.95 2byqA1 ASN 74 H 0.09 0.29 -0.09 -0.55 8.53 8.27 2byqA1 ASN 74 HA 0.06 -0.08 0.10 -0.75 4.76 4.08 2byqA1 ASN 74 HB2 0.04 0.16 -0.10 -0.04 2.88 2.93 2byqA1 ASN 74 HB3 0.02 -0.02 0.11 -0.04 2.79 2.85 2byqA1 ASN 74 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 2byqA1 ASN 74 HD22 0.01 0.04 -0.10 -0.04 7.74 7.65 2byqA1 ILE 75 H 0.20 0.15 -0.62 -0.55 8.25 7.43 2byqA1 ILE 75 HA 0.16 0.10 0.81 -0.75 4.18 4.49 2byqA1 ILE 75 HB 0.19 -0.06 0.04 -0.04 1.89 2.03 2byqA1 ILE 75 HG12 0.07 -0.03 0.08 -0.04 1.49 1.56 2byqA1 ILE 75 HG13 0.09 0.22 -0.02 -0.04 1.21 1.46 2byqA1 ILE 75 HG23 0.22 -0.02 -0.13 -0.04 0.93 0.96 2byqA1 ILE 75 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2byqA1 THR 76 H 0.17 0.20 0.19 -0.55 8.28 8.29 2byqA1 THR 76 HA -0.03 0.07 0.58 -0.75 4.39 4.25 2byqA1 THR 76 HB 0.08 -0.05 0.08 -0.04 4.32 4.38 2byqA1 THR 76 HG23 -0.03 0.04 0.02 -0.04 1.22 1.21 2byqA1 ASP 77 H 0.32 0.18 0.12 -0.55 8.40 8.47 2byqA1 ASP 77 HA 0.60 0.26 0.77 -0.75 4.63 5.50 2byqA1 ASP 77 HB2 0.07 0.13 0.06 -0.04 2.71 2.93 2byqA1 ASP 77 HB3 0.11 -0.07 -0.22 -0.04 2.70 2.49 2byqA1 PHE 78 H -0.04 0.57 0.33 -0.55 8.34 8.64 2byqA1 PHE 78 HA 0.06 0.01 0.45 -0.75 4.62 4.38 2byqA1 PHE 78 HB2 -0.00 0.01 0.15 -0.04 3.15 3.27 2byqA1 PHE 78 HB3 -0.02 0.13 -0.03 -0.04 3.06 3.10 2byqA1 PHE 78 HD2 -0.10 0.12 -0.37 -0.04 7.28 6.89 2byqA1 PHE 78 HE2 -0.26 0.02 -0.19 -0.04 7.38 6.91 2byqA1 PHE 78 HZ -0.16 0.06 -0.13 -0.04 7.32 7.05 2byqA1 ARG 79 H 0.19 0.12 0.20 -0.55 8.46 8.41 2byqA1 ARG 79 HA -0.01 0.32 0.96 -0.75 4.34 4.86 2byqA1 ARG 79 HB2 0.09 -0.05 0.15 -0.04 1.90 2.04 2byqA1 ARG 79 HB3 0.07 0.01 -0.03 -0.04 1.80 1.81 2byqA1 ARG 79 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.62 2byqA1 ARG 79 HG3 0.02 0.10 -0.05 -0.04 1.67 1.70 2byqA1 ARG 79 HD2 0.04 -0.11 -0.22 -0.04 3.22 2.89 2byqA1 ARG 79 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 2byqA1 THR 80 H 0.03 0.60 0.35 -0.55 8.28 8.71 2byqA1 THR 80 HA 0.15 0.11 0.62 -0.75 4.39 4.52 2byqA1 THR 80 HB 0.54 0.07 -0.15 -0.04 4.32 4.73 2byqA1 THR 80 HG23 0.09 0.03 -0.21 -0.04 1.22 1.09 2byqA1 SER 81 H 0.02 0.15 0.16 -0.55 8.46 8.23 2byqA1 SER 81 HA 0.01 0.17 0.69 -0.75 4.49 4.60 2byqA1 SER 81 HB2 -0.01 0.07 0.17 -0.04 3.95 4.13 2byqA1 SER 81 HB3 -0.05 0.05 0.21 -0.04 3.93 4.10 2byqA1 ALA 82 H -0.01 0.84 0.38 -0.55 8.40 9.06 2byqA1 ALA 82 HA -0.21 0.10 0.35 -0.75 4.34 3.82 2byqA1 ALA 82 HB3 -0.26 -0.01 -0.14 -0.04 1.41 0.96 2byqA1 ALA 83 H -0.06 -0.00 -0.23 -0.55 8.40 7.56 2byqA1 ALA 83 HA -0.07 0.17 0.57 -0.75 4.34 4.26 2byqA1 ALA 83 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 2byqA1 ASP 84 H -0.13 0.16 -0.40 -0.55 8.40 7.48 2byqA1 ASP 84 HA -0.22 0.05 0.31 -0.75 4.63 4.01 2byqA1 ASP 84 HB2 -0.27 0.27 0.05 -0.04 2.71 2.72 2byqA1 ASP 84 HB3 -0.94 0.01 -0.01 -0.04 2.70 1.73 2byqA1 ILE 85 H -0.08 0.23 -0.61 -0.55 8.25 7.24 2byqA1 ILE 85 HA 0.10 0.19 0.78 -0.75 4.18 4.50 2byqA1 ILE 85 HB 0.28 0.03 -0.01 -0.04 1.89 2.15 2byqA1 ILE 85 HG12 -0.00 -0.05 -0.20 -0.04 1.49 1.20 2byqA1 ILE 85 HG13 0.04 0.08 -0.29 -0.04 1.21 0.99 2byqA1 ILE 85 HG23 0.23 -0.02 -0.20 -0.04 0.93 0.90 2byqA1 ILE 85 HD13 0.17 0.00 -0.17 -0.04 0.88 0.84 2byqA1 TRP 86 H 0.41 0.10 0.07 -0.55 7.97 8.00 2byqA1 TRP 86 HA 0.05 0.07 0.50 -0.75 4.62 4.49 2byqA1 TRP 86 HB2 0.27 0.14 0.05 -0.04 3.23 3.65 2byqA1 TRP 86 HB3 0.22 -0.06 0.02 -0.04 3.23 3.38 2byqA1 TRP 86 HD1 0.07 0.08 -0.07 -0.04 7.22 7.26 2byqA1 TRP 86 HE1 0.05 -0.01 0.00 -0.04 10.20 10.21 2byqA1 TRP 86 HE3 -0.30 0.00 -0.39 -0.04 7.59 6.86 2byqA1 TRP 86 HZ2 -0.55 -0.07 -0.03 -0.04 7.44 6.75 2byqA1 TRP 86 HZ3 -1.32 -0.02 -0.19 -0.04 7.13 5.56 2byqA1 TRP 86 HH2 -0.47 -0.05 -0.10 -0.04 7.19 6.54 2byqA1 THR 87 H -0.84 0.22 0.19 -0.55 8.28 7.30 2byqA1 THR 87 HA -0.82 0.14 0.64 -0.75 4.39 3.60 2byqA1 THR 87 HB -0.29 0.00 -0.03 -0.04 4.32 3.96 2byqA1 THR 87 HG23 -0.30 0.07 -0.02 -0.04 1.22 0.92 2byqA1 PRO 88 HA -1.07 0.06 0.48 -0.51 4.44 3.40 2byqA1 PRO 88 HB2 -0.21 -0.03 -0.11 -0.04 2.28 1.90 2byqA1 PRO 88 HB3 -0.38 0.06 0.00 -0.04 2.02 1.65 2byqA1 PRO 88 HG2 -0.28 0.01 0.04 -0.04 2.03 1.75 2byqA1 PRO 88 HG3 -0.59 0.05 -0.03 -0.04 2.03 1.41 2byqA1 PRO 88 HD2 -0.81 0.11 0.14 -0.04 3.68 3.08 2byqA1 PRO 88 HD3 -2.55 0.17 0.05 -0.04 3.65 1.28 2byqA1 ASP 89 H -0.07 0.11 0.13 -0.55 8.40 8.02 2byqA1 ASP 89 HA -0.05 0.22 0.56 -0.75 4.63 4.60 2byqA1 ASP 89 HB2 0.08 0.06 0.14 -0.04 2.71 2.95 2byqA1 ASP 89 HB3 0.06 0.12 0.13 -0.04 2.70 2.97 2byqA1 ILE 90 H 0.02 0.42 -0.25 -0.55 8.25 7.89 2byqA1 ILE 90 HA 0.20 0.07 0.10 -0.75 4.18 3.80 2byqA1 ILE 90 HB 0.14 0.04 0.01 -0.04 1.89 2.04 2byqA1 ILE 90 HG12 0.01 0.04 -0.24 -0.04 1.49 1.25 2byqA1 ILE 90 HG13 0.08 0.03 -0.16 -0.04 1.21 1.12 2byqA1 ILE 90 HG23 0.30 -0.02 -0.35 -0.04 0.93 0.82 2byqA1 ILE 90 HD13 0.12 -0.01 -0.29 -0.04 0.88 0.66 2byqA1 THR 91 H 0.27 0.90 0.35 -0.55 8.28 9.24 2byqA1 THR 91 HA 0.09 0.15 1.02 -0.75 4.39 4.89 2byqA1 THR 91 HB -0.11 0.03 -0.07 -0.04 4.32 4.13 2byqA1 THR 91 HG23 -0.30 0.01 0.02 -0.04 1.22 0.90 2byqA1 ALA 92 H -0.05 0.12 0.16 -0.55 8.40 8.08 2byqA1 ALA 92 HA -0.49 0.24 0.71 -0.75 4.34 4.04 2byqA1 ALA 92 HB3 -0.41 -0.01 0.05 -0.04 1.41 1.00 2byqA1 TYR 93 H 0.12 0.55 0.39 -0.55 8.29 8.80 2byqA1 TYR 93 HA 0.04 0.18 0.53 -0.75 4.56 4.55 2byqA1 TYR 93 HB2 0.03 -0.08 0.18 -0.04 3.06 3.14 2byqA1 TYR 93 HB3 0.11 0.00 0.02 -0.04 2.98 3.07 2byqA1 TYR 93 HD2 0.08 0.06 0.03 -0.04 7.15 7.27 2byqA1 TYR 93 HE2 -0.30 -0.01 -0.09 -0.04 6.85 6.41 2byqA1 SER 94 H 0.03 -0.01 0.06 -0.55 8.46 7.99 2byqA1 SER 94 HA 0.09 0.31 0.97 -0.75 4.49 5.10 2byqA1 SER 94 HB2 0.22 -0.05 0.33 -0.04 3.95 4.40 2byqA1 SER 94 HB3 0.12 0.06 0.18 -0.04 3.93 4.26 2byqA1 SER 95 H -0.03 0.17 -0.57 -0.55 8.46 7.48 2byqA1 SER 95 HA 0.08 0.09 0.53 -0.75 4.49 4.44 2byqA1 SER 95 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 2byqA1 SER 95 HB3 -0.09 0.01 0.06 -0.04 3.93 3.88 2byqA1 THR 96 H 0.04 0.44 0.39 -0.55 8.28 8.60 2byqA1 THR 96 HA -0.01 0.23 0.93 -0.75 4.39 4.78 2byqA1 THR 96 HB -0.00 -0.03 0.11 -0.04 4.32 4.35 2byqA1 THR 96 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2byqA1 ARG 97 H 0.00 0.20 0.28 -0.55 8.46 8.39 2byqA1 ARG 97 HA -0.02 0.15 0.35 -0.75 4.34 4.06 2byqA1 ARG 97 HB2 0.01 -0.09 0.05 -0.04 1.90 1.82 2byqA1 ARG 97 HB3 -0.01 0.06 0.14 -0.04 1.80 1.96 2byqA1 ARG 97 HG2 -0.01 0.17 0.21 -0.04 1.67 2.00 2byqA1 ARG 97 HG3 0.00 -0.11 -0.39 -0.04 1.67 1.14 2byqA1 ARG 97 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 2byqA1 ARG 97 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2byqA1 PRO 98 HA -0.06 0.01 0.58 -0.51 4.44 4.46 2byqA1 PRO 98 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 2byqA1 PRO 98 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 2byqA1 PRO 98 HG2 -0.03 0.04 0.08 -0.04 2.03 2.07 2byqA1 PRO 98 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 2byqA1 PRO 98 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 2byqA1 PRO 98 HD3 -0.03 0.15 0.09 -0.04 3.65 3.81 2byqA1 VAL 99 H -0.03 0.06 0.22 -0.55 8.24 7.94 2byqA1 VAL 99 HA 0.02 0.11 0.59 -0.75 4.13 4.10 2byqA1 VAL 99 HB 0.03 0.00 -0.01 -0.04 2.12 2.09 2byqA1 VAL 99 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.95 2byqA1 VAL 99 HG23 0.00 -0.00 0.15 -0.04 0.95 1.06 2byqA1 GLN 100 H -0.01 0.49 0.32 -0.55 8.47 8.72 2byqA1 GLN 100 HA -0.02 0.17 0.95 -0.75 4.36 4.71 2byqA1 GLN 100 HB2 -0.03 0.04 0.26 -0.04 2.15 2.38 2byqA1 GLN 100 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.94 2byqA1 GLN 100 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.34 2byqA1 GLN 100 HG3 -0.02 0.09 -0.13 -0.04 2.39 2.29 2byqA1 GLN 100 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2byqA1 GLN 100 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 2byqA1 VAL 101 H -0.01 0.18 0.17 -0.55 8.24 8.03 2byqA1 VAL 101 HA -0.03 0.17 0.71 -0.75 4.13 4.22 2byqA1 VAL 101 HB -0.01 0.01 0.08 -0.04 2.12 2.17 2byqA1 VAL 101 HG13 -0.01 -0.05 0.07 -0.04 0.97 0.93 2byqA1 VAL 101 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 2byqA1 LEU 102 H -0.05 0.77 0.47 -0.55 8.37 9.01 2byqA1 LEU 102 HA -0.04 0.15 0.74 -0.75 4.35 4.45 2byqA1 LEU 102 HB2 -0.06 -0.01 -0.12 -0.04 1.64 1.42 2byqA1 LEU 102 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 2byqA1 LEU 102 HG -0.06 0.08 -0.28 -0.04 1.64 1.34 2byqA1 LEU 102 HD13 -0.08 -0.02 -0.36 -0.04 0.93 0.43 2byqA1 LEU 102 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 2byqA1 SER 103 H -0.05 0.09 0.18 -0.55 8.46 8.13 2byqA1 SER 103 HA -0.06 0.25 1.04 -0.75 4.49 4.96 2byqA1 SER 103 HB2 -0.12 0.18 0.15 -0.04 3.95 4.13 2byqA1 SER 103 HB3 -0.12 0.01 0.10 -0.04 3.93 3.89 2byqA1 PRO 104 HA 0.01 0.01 0.52 -0.51 4.44 4.46 2byqA1 PRO 104 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 2byqA1 PRO 104 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2byqA1 PRO 104 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2byqA1 PRO 104 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2byqA1 PRO 104 HD2 -0.06 0.10 0.27 -0.04 3.68 3.95 2byqA1 PRO 104 HD3 -0.04 0.21 0.22 -0.04 3.65 4.00 2byqA1 GLN 105 H 0.05 0.12 0.14 -0.55 8.47 8.23 2byqA1 GLN 105 HA 0.25 0.17 0.53 -0.75 4.36 4.56 2byqA1 GLN 105 HB2 0.05 -0.04 0.26 -0.04 2.15 2.38 2byqA1 GLN 105 HB3 0.08 -0.06 0.20 -0.04 2.02 2.20 2byqA1 GLN 105 HG2 0.05 0.04 0.08 -0.04 2.40 2.54 2byqA1 GLN 105 HG3 0.04 0.00 0.07 -0.04 2.39 2.46 2byqA1 GLN 105 HE21 0.07 0.03 -0.02 -0.04 6.97 7.01 2byqA1 GLN 105 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 2byqA1 ILE 106 H 0.26 0.57 0.02 -0.55 8.25 8.56 2byqA1 ILE 106 HA 0.10 0.15 1.00 -0.75 4.18 4.68 2byqA1 ILE 106 HB 0.07 0.00 -0.07 -0.04 1.89 1.85 2byqA1 ILE 106 HG12 0.04 0.01 -0.22 -0.04 1.49 1.28 2byqA1 ILE 106 HG13 0.06 -0.13 -0.92 -0.04 1.21 0.18 2byqA1 ILE 106 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 2byqA1 ILE 106 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.73 2byqA1 ALA 107 H 0.05 0.58 0.27 -0.55 8.40 8.75 2byqA1 ALA 107 HA 0.23 0.18 1.01 -0.75 4.34 5.01 2byqA1 ALA 107 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2byqA1 VAL 108 H -0.06 0.61 0.37 -0.55 8.24 8.61 2byqA1 VAL 108 HA -0.12 0.26 1.16 -0.75 4.13 4.68 2byqA1 VAL 108 HB -0.07 -0.02 0.16 -0.04 2.12 2.14 2byqA1 VAL 108 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 2byqA1 VAL 108 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 2byqA1 VAL 109 H -0.41 0.66 0.34 -0.55 8.24 8.28 2byqA1 VAL 109 HA -0.22 0.24 0.97 -0.75 4.13 4.36 2byqA1 VAL 109 HB -0.69 -0.04 0.02 -0.04 2.12 1.37 2byqA1 VAL 109 HG13 0.05 0.04 -0.11 -0.04 0.97 0.90 2byqA1 VAL 109 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.51 2byqA1 THR 110 H -0.17 0.68 0.32 -0.55 8.28 8.57 2byqA1 THR 110 HA -0.04 0.23 1.09 -0.75 4.39 4.92 2byqA1 THR 110 HB -0.25 -0.09 0.15 -0.04 4.32 4.09 2byqA1 THR 110 HG23 -0.18 -0.02 0.09 -0.04 1.22 1.06 2byqA1 HIS 111 H -0.42 0.53 0.37 -0.55 8.41 8.35 2byqA1 HIS 111 HA -2.79 0.11 0.34 -0.75 4.63 1.53 2byqA1 HIS 111 HB2 -1.19 0.29 0.25 -0.04 3.26 2.57 2byqA1 HIS 111 HB3 -1.36 0.11 0.20 -0.04 3.20 2.11 2byqA1 HIS 111 HD2 -0.29 0.05 0.00 -0.04 6.97 6.69 2byqA1 HIS 111 HE1 -0.12 -0.03 0.05 -0.04 7.75 7.61 2byqA1 ASP 112 H -0.79 0.00 -0.37 -0.55 8.40 6.69 2byqA1 ASP 112 HA -0.32 0.17 0.72 -0.75 4.63 4.44 2byqA1 ASP 112 HB2 -0.23 0.02 0.14 -0.04 2.71 2.60 2byqA1 ASP 112 HB3 -0.43 0.01 0.08 -0.04 2.70 2.31 2byqA1 GLY 113 H -0.34 0.66 -0.23 -0.55 8.43 7.98 2byqA1 GLY 113 HA2 -0.06 0.24 0.04 -0.51 4.01 3.73 2byqA1 GLY 113 HA3 -0.09 0.16 0.34 -0.51 4.01 3.92 2byqA1 SER 114 H -0.24 -0.04 -0.26 -0.55 8.46 7.38 2byqA1 SER 114 HA -0.21 0.22 0.92 -0.75 4.49 4.66 2byqA1 SER 114 HB2 -0.18 0.08 0.00 -0.04 3.95 3.81 2byqA1 SER 114 HB3 -0.16 0.01 0.00 -0.04 3.93 3.74 2byqA1 VAL 115 H -0.55 0.78 0.43 -0.55 8.24 8.36 2byqA1 VAL 115 HA -0.41 0.27 1.01 -0.75 4.13 4.25 2byqA1 VAL 115 HB -2.30 -0.10 0.06 -0.04 2.12 -0.27 2byqA1 VAL 115 HG13 -0.66 0.00 -0.19 -0.04 0.97 0.08 2byqA1 VAL 115 HG23 -0.32 0.03 -0.16 -0.04 0.95 0.47 2byqA1 MET 116 H -0.28 0.54 0.38 -0.55 8.47 8.56 2byqA1 MET 116 HA -0.22 0.40 1.14 -0.75 4.52 5.08 2byqA1 MET 116 HB2 -0.14 -0.01 -0.01 -0.04 2.15 1.95 2byqA1 MET 116 HB3 -0.10 -0.06 0.14 -0.04 2.03 1.97 2byqA1 MET 116 HG2 -0.04 -0.02 -0.16 -0.04 2.63 2.37 2byqA1 MET 116 HG3 -0.05 0.06 0.01 -0.04 2.56 2.54 2byqA1 MET 116 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 2byqA1 PHE 117 H 0.10 0.73 0.36 -0.55 8.34 8.98 2byqA1 PHE 117 HA -0.03 0.11 0.95 -0.75 4.62 4.90 2byqA1 PHE 117 HB2 0.09 -0.01 -0.21 -0.04 3.15 2.98 2byqA1 PHE 117 HB3 0.28 -0.01 0.11 -0.04 3.06 3.41 2byqA1 PHE 117 HD2 0.08 0.04 -0.04 -0.04 7.28 7.32 2byqA1 PHE 117 HE2 0.01 -0.05 -0.13 -0.04 7.38 7.17 2byqA1 PHE 117 HZ 0.01 -0.05 -0.07 -0.04 7.32 7.16 2byqA1 ILE 118 H -0.33 0.23 0.13 -0.55 8.25 7.73 2byqA1 ILE 118 HA -0.20 0.47 1.21 -0.75 4.18 4.91 2byqA1 ILE 118 HB -0.21 -0.01 0.16 -0.04 1.89 1.79 2byqA1 ILE 118 HG12 -0.05 -0.01 -0.16 -0.04 1.49 1.23 2byqA1 ILE 118 HG13 -0.08 -0.03 -0.21 -0.04 1.21 0.85 2byqA1 ILE 118 HG23 -0.03 -0.02 -0.34 -0.04 0.93 0.50 2byqA1 ILE 118 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 2byqA1 PRO 119 HA -0.29 0.07 0.72 -0.51 4.44 4.44 2byqA1 PRO 119 HB2 -0.07 0.00 -0.05 -0.04 2.28 2.12 2byqA1 PRO 119 HB3 -0.24 0.04 0.07 -0.04 2.02 1.85 2byqA1 PRO 119 HG2 -0.06 -0.07 0.21 -0.04 2.03 2.07 2byqA1 PRO 119 HG3 -0.03 0.05 0.06 -0.04 2.03 2.06 2byqA1 PRO 119 HD2 -0.21 0.53 0.34 -0.04 3.68 4.29 2byqA1 PRO 119 HD3 -0.82 0.05 -0.12 -0.04 3.65 2.71 2byqA1 ALA 120 H -0.12 0.16 0.26 -0.55 8.40 8.15 2byqA1 ALA 120 HA 0.05 0.15 1.05 -0.75 4.34 4.83 2byqA1 ALA 120 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 2byqA1 GLN 121 H -0.28 0.64 0.38 -0.55 8.47 8.67 2byqA1 GLN 121 HA -0.11 0.39 1.14 -0.75 4.36 5.03 2byqA1 GLN 121 HB2 -0.34 -0.08 -0.15 -0.04 2.15 1.53 2byqA1 GLN 121 HB3 -0.05 0.01 -0.10 -0.04 2.02 1.84 2byqA1 GLN 121 HG2 -0.00 -0.00 -0.54 -0.04 2.40 1.81 2byqA1 GLN 121 HG3 0.03 0.05 -0.21 -0.04 2.39 2.22 2byqA1 GLN 121 HE21 0.19 0.05 -0.06 -0.04 6.97 7.10 2byqA1 GLN 121 HE22 0.09 -0.00 -0.13 -0.04 7.69 7.60 2byqA1 ARG 122 H -0.10 0.58 0.36 -0.55 8.46 8.76 2byqA1 ARG 122 HA -0.15 0.30 1.16 -0.75 4.34 4.89 2byqA1 ARG 122 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.90 2byqA1 ARG 122 HB3 -0.04 -0.04 0.18 -0.04 1.80 1.86 2byqA1 ARG 122 HG2 -0.00 0.10 -0.15 -0.04 1.67 1.58 2byqA1 ARG 122 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 2byqA1 ARG 122 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 2byqA1 ARG 122 HD3 -0.00 -0.01 -0.17 -0.04 3.22 3.00 2byqA1 LEU 123 H 0.01 0.68 0.30 -0.55 8.37 8.81 2byqA1 LEU 123 HA 0.07 0.17 1.00 -0.75 4.35 4.84 2byqA1 LEU 123 HB2 0.27 -0.01 -0.10 -0.04 1.64 1.76 2byqA1 LEU 123 HB3 0.32 -0.03 0.04 -0.04 1.64 1.93 2byqA1 LEU 123 HG 0.19 0.01 -0.51 -0.04 1.64 1.29 2byqA1 LEU 123 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2byqA1 LEU 123 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 2byqA1 SER 124 H 0.08 0.23 0.16 -0.55 8.46 8.38 2byqA1 SER 124 HA 0.14 0.39 1.00 -0.75 4.49 5.27 2byqA1 SER 124 HB2 0.04 -0.05 0.10 -0.04 3.95 4.00 2byqA1 SER 124 HB3 0.03 0.04 -0.08 -0.04 3.93 3.89 2byqA1 PHE 125 H 0.20 0.56 0.26 -0.55 8.34 8.81 2byqA1 PHE 125 HA -0.01 0.20 0.95 -0.75 4.62 5.00 2byqA1 PHE 125 HB2 -0.03 0.06 -0.13 -0.04 3.15 3.01 2byqA1 PHE 125 HB3 -0.01 -0.12 -0.34 -0.04 3.06 2.55 2byqA1 PHE 125 HD2 0.00 0.07 -0.06 -0.04 7.28 7.26 2byqA1 PHE 125 HE2 -0.01 0.03 -0.31 -0.04 7.38 7.05 2byqA1 PHE 125 HZ 0.00 -0.03 -0.27 -0.04 7.32 6.98 2byqA1 MET 126 H 0.09 0.61 0.28 -0.55 8.47 8.91 2byqA1 MET 126 HA -0.13 0.18 0.66 -0.75 4.52 4.47 2byqA1 MET 126 HB2 0.03 -0.07 0.24 -0.04 2.15 2.31 2byqA1 MET 126 HB3 -0.03 0.00 0.12 -0.04 2.03 2.08 2byqA1 MET 126 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 2byqA1 MET 126 HG3 0.04 0.23 0.15 -0.04 2.56 2.93 2byqA1 MET 126 HE3 0.03 0.02 -0.02 -0.04 2.10 2.10 2byqA1 CYS 127 H -0.22 0.80 0.34 -0.55 8.50 8.86 2byqA1 CYS 127 HA -0.13 -0.01 0.50 -0.75 4.58 4.19 2byqA1 CYS 127 HB2 -0.31 0.03 0.13 -0.04 2.97 2.78 2byqA1 CYS 127 HB3 -1.10 -0.02 -0.40 -0.04 2.97 1.41 2byqA1 ASP 128 H -0.05 0.20 0.13 -0.55 8.40 8.13 2byqA1 ASP 128 HA -0.05 0.14 0.62 -0.75 4.63 4.59 2byqA1 ASP 128 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 2byqA1 ASP 128 HB3 -0.03 0.05 0.25 -0.04 2.70 2.93 2byqA1 PRO 129 HA -0.03 0.13 0.03 -0.51 4.44 4.05 2byqA1 PRO 129 HB2 0.02 -0.04 -0.13 -0.04 2.28 2.09 2byqA1 PRO 129 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 2byqA1 PRO 129 HG2 -0.00 -0.08 -0.38 -0.04 2.03 1.53 2byqA1 PRO 129 HG3 -0.02 0.13 -0.19 -0.04 2.03 1.92 2byqA1 PRO 129 HD2 -0.02 0.05 0.14 -0.04 3.68 3.80 2byqA1 PRO 129 HD3 -0.04 0.33 0.42 -0.04 3.65 4.31 2byqA1 THR 130 H -0.03 0.07 -0.45 -0.55 8.28 7.33 2byqA1 THR 130 HA -0.02 -0.06 0.41 -0.75 4.39 3.96 2byqA1 THR 130 HB -0.03 0.07 0.01 -0.04 4.32 4.32 2byqA1 THR 130 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2byqA1 GLY 131 H -0.03 0.03 0.22 -0.55 8.43 8.11 2byqA1 GLY 131 HA2 -0.04 -0.05 0.29 -0.51 4.01 3.70 2byqA1 GLY 131 HA3 -0.07 0.35 0.63 -0.51 4.01 4.41 2byqA1 VAL 132 H -0.05 0.39 0.07 -0.55 8.24 8.10 2byqA1 VAL 132 HA -0.14 0.14 0.39 -0.75 4.13 3.76 2byqA1 VAL 132 HB -0.08 0.20 0.10 -0.04 2.12 2.29 2byqA1 VAL 132 HG13 0.12 -0.03 -0.05 -0.04 0.97 0.98 2byqA1 VAL 132 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 2byqA1 ASP 133 H 0.00 -0.03 -0.52 -0.55 8.40 7.30 2byqA1 ASP 133 HA 0.04 0.24 0.87 -0.75 4.63 5.03 2byqA1 ASP 133 HB2 0.02 0.04 0.19 -0.04 2.71 2.92 2byqA1 ASP 133 HB3 0.05 0.01 -0.00 -0.04 2.70 2.71 2byqA1 SER 134 H -0.01 0.50 -0.12 -0.55 8.46 8.28 2byqA1 SER 134 HA -0.00 0.18 0.77 -0.75 4.49 4.68 2byqA1 SER 134 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.00 2byqA1 SER 134 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.83 2byqA1 GLU 135 H -0.01 0.13 0.12 -0.55 8.60 8.30 2byqA1 GLU 135 HA -0.00 0.12 0.29 -0.75 4.29 3.94 2byqA1 GLU 135 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 2byqA1 GLU 135 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 2byqA1 GLU 135 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2byqA1 GLU 135 HG3 0.00 0.02 0.03 -0.04 2.34 2.34 2byqA1 GLU 136 H -0.02 -0.04 -0.21 -0.55 8.60 7.78 2byqA1 GLU 136 HA -0.03 0.02 0.36 -0.75 4.29 3.89 2byqA1 GLU 136 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 2byqA1 GLU 136 HB3 -0.04 0.07 -0.04 -0.04 1.99 1.94 2byqA1 GLU 136 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 2byqA1 GLU 136 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2byqA1 GLY 137 H -0.05 -0.00 -0.23 -0.55 8.43 7.60 2byqA1 GLY 137 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 2byqA1 GLY 137 HA3 -0.12 0.11 0.46 -0.51 4.01 3.95 2byqA1 ALA 138 H -0.53 0.60 0.29 -0.55 8.40 8.22 2byqA1 ALA 138 HA -0.20 0.19 0.87 -0.75 4.34 4.45 2byqA1 ALA 138 HB3 -0.42 0.00 -0.19 -0.04 1.41 0.76 2byqA1 THR 139 H -0.12 0.23 0.17 -0.55 8.28 8.01 2byqA1 THR 139 HA -0.03 0.27 1.05 -0.75 4.39 4.93 2byqA1 THR 139 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2byqA1 THR 139 HG23 0.02 -0.02 -0.18 -0.04 1.22 1.00 2byqA1 CYS 140 H 0.16 0.58 0.28 -0.55 8.50 8.98 2byqA1 CYS 140 HA 0.12 0.11 0.78 -0.75 4.58 4.83 2byqA1 CYS 140 HB2 0.42 0.01 -0.05 -0.04 2.97 3.31 2byqA1 CYS 140 HB3 0.30 0.06 -0.03 -0.04 2.97 3.25 2byqA1 ALA 141 H 0.21 0.28 0.23 -0.55 8.40 8.58 2byqA1 ALA 141 HA 0.07 0.42 1.09 -0.75 4.34 5.16 2byqA1 ALA 141 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2byqA1 VAL 142 H -0.09 0.69 0.33 -0.55 8.24 8.62 2byqA1 VAL 142 HA -0.02 0.08 0.44 -0.75 4.13 3.89 2byqA1 VAL 142 HB -0.84 0.15 -0.00 -0.04 2.12 1.38 2byqA1 VAL 142 HG13 -0.54 -0.00 -0.08 -0.04 0.97 0.31 2byqA1 VAL 142 HG23 -0.43 -0.03 -0.07 -0.04 0.95 0.37 2byqA1 LYS 143 H -0.09 0.11 0.16 -0.55 8.42 8.05 2byqA1 LYS 143 HA -0.02 0.27 1.23 -0.75 4.32 5.05 2byqA1 LYS 143 HB2 -0.09 0.07 -0.20 -0.04 1.87 1.60 2byqA1 LYS 143 HB3 -0.05 -0.00 -0.11 -0.04 1.79 1.59 2byqA1 LYS 143 HG2 -0.04 -0.08 0.05 -0.04 1.46 1.35 2byqA1 LYS 143 HG3 -0.29 0.02 -0.04 -0.04 1.46 1.12 2byqA1 LYS 143 HD2 -0.16 0.04 -0.15 -0.04 1.69 1.38 2byqA1 LYS 143 HD3 -0.06 0.00 -0.12 -0.04 1.68 1.46 2byqA1 LYS 143 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2byqA1 LYS 143 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.87 2byqA1 PHE 144 H 0.26 0.81 0.32 -0.55 8.34 9.17 2byqA1 PHE 144 HA 0.20 0.27 0.79 -0.75 4.62 5.13 2byqA1 PHE 144 HB2 0.19 0.01 0.11 -0.04 3.15 3.42 2byqA1 PHE 144 HB3 0.23 0.01 -0.19 -0.04 3.06 3.07 2byqA1 PHE 144 HD2 -0.06 0.10 -0.16 -0.04 7.28 7.11 2byqA1 PHE 144 HE2 -0.24 0.02 -0.13 -0.04 7.38 6.98 2byqA1 PHE 144 HZ -0.39 -0.01 -0.15 -0.04 7.32 6.73 2byqA1 GLY 145 H 0.43 0.65 0.27 -0.55 8.43 9.23 2byqA1 GLY 145 HA2 0.25 0.03 0.62 -0.51 4.01 4.40 2byqA1 GLY 145 HA3 0.29 0.19 0.37 -0.51 4.01 4.35 2byqA1 SER 146 H 0.25 0.18 0.13 -0.55 8.46 8.47 2byqA1 SER 146 HA 0.28 0.16 0.48 -0.75 4.49 4.65 2byqA1 SER 146 HB2 0.24 -0.03 0.10 -0.04 3.95 4.22 2byqA1 SER 146 HB3 0.25 0.23 0.17 -0.04 3.93 4.55 2byqA1 TRP 147 H 0.38 0.23 0.34 -0.55 7.97 8.37 2byqA1 TRP 147 HA -0.06 0.19 0.73 -0.75 4.62 4.73 2byqA1 TRP 147 HB2 -0.08 0.04 0.14 -0.04 3.23 3.29 2byqA1 TRP 147 HB3 -0.03 -0.04 0.13 -0.04 3.23 3.25 2byqA1 TRP 147 HD1 -0.08 -0.02 -0.09 -0.04 7.22 6.99 2byqA1 TRP 147 HE1 -0.12 -0.01 -0.02 -0.04 10.20 10.01 2byqA1 TRP 147 HE3 -0.75 0.06 -0.05 -0.04 7.59 6.81 2byqA1 TRP 147 HZ2 -0.18 -0.02 0.00 -0.04 7.44 7.20 2byqA1 TRP 147 HZ3 -1.25 -0.02 -0.02 -0.04 7.13 5.81 2byqA1 TRP 147 HH2 -0.30 0.00 0.01 -0.04 7.19 6.87 2byqA1 VAL 148 H 0.24 -0.10 0.09 -0.55 8.24 7.92 2byqA1 VAL 148 HA -0.10 0.23 0.68 -0.75 4.13 4.18 2byqA1 VAL 148 HB -0.27 0.00 -0.01 -0.04 2.12 1.80 2byqA1 VAL 148 HG13 -0.14 0.01 0.02 -0.04 0.97 0.83 2byqA1 VAL 148 HG23 0.17 -0.00 -0.03 -0.04 0.95 1.04 2byqA1 TYR 149 H 0.29 -0.09 0.04 -0.55 8.29 7.98 2byqA1 TYR 149 HA 0.02 0.15 0.81 -0.75 4.56 4.79 2byqA1 TYR 149 HB2 0.10 -0.05 0.13 -0.04 3.06 3.20 2byqA1 TYR 149 HB3 0.02 -0.03 0.02 -0.04 2.98 2.94 2byqA1 TYR 149 HD2 0.11 -0.10 0.00 -0.04 7.15 7.12 2byqA1 TYR 149 HE2 0.16 0.14 0.01 -0.04 6.85 7.12 2byqA1 SER 150 H -0.08 0.06 0.13 -0.55 8.46 8.03 2byqA1 SER 150 HA -1.49 0.23 0.48 -0.75 4.49 2.95 2byqA1 SER 150 HB2 -0.54 0.14 0.22 -0.04 3.95 3.73 2byqA1 SER 150 HB3 -0.38 0.08 0.08 -0.04 3.93 3.66 2byqA1 GLY 151 H -0.54 0.66 0.31 -0.55 8.43 8.31 2byqA1 GLY 151 HA2 -0.17 0.33 0.73 -0.51 4.01 4.39 2byqA1 GLY 151 HA3 -0.34 -0.01 0.30 -0.51 4.01 3.45 2byqA1 PHE 152 H -0.29 0.02 -0.08 -0.55 8.34 7.45 2byqA1 PHE 152 HA -0.03 0.18 0.50 -0.75 4.62 4.51 2byqA1 PHE 152 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.01 2byqA1 PHE 152 HB3 -0.02 0.05 0.09 -0.04 3.06 3.14 2byqA1 PHE 152 HD2 -0.02 0.03 0.01 -0.04 7.28 7.25 2byqA1 PHE 152 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2byqA1 PHE 152 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 2byqA1 GLU 153 H 0.02 0.02 -0.61 -0.55 8.60 7.48 2byqA1 GLU 153 HA 0.06 0.24 0.52 -0.75 4.29 4.35 2byqA1 GLU 153 HB2 0.17 -0.14 0.04 -0.04 2.09 2.11 2byqA1 GLU 153 HB3 0.24 0.08 -0.18 -0.04 1.99 2.08 2byqA1 GLU 153 HG2 0.23 0.15 -0.14 -0.04 2.34 2.54 2byqA1 GLU 153 HG3 0.10 -0.06 -0.37 -0.04 2.34 1.97 2byqA1 ILE 154 H 0.03 0.45 0.02 -0.55 8.25 8.20 2byqA1 ILE 154 HA -0.02 0.33 1.09 -0.75 4.18 4.82 2byqA1 ILE 154 HB 0.09 0.01 0.09 -0.04 1.89 2.04 2byqA1 ILE 154 HG12 -0.08 0.10 0.02 -0.04 1.49 1.48 2byqA1 ILE 154 HG13 -0.26 -0.07 -0.20 -0.04 1.21 0.65 2byqA1 ILE 154 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 2byqA1 ILE 154 HD13 0.07 -0.03 -0.00 -0.04 0.88 0.87 2byqA1 ASP 155 H 0.02 0.77 0.41 -0.55 8.40 9.05 2byqA1 ASP 155 HA 0.01 0.12 0.98 -0.75 4.63 4.99 2byqA1 ASP 155 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 2byqA1 ASP 155 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.61 2byqA1 LEU 156 H 0.03 0.15 0.18 -0.55 8.37 8.20 2byqA1 LEU 156 HA 0.07 0.41 1.13 -0.75 4.35 5.21 2byqA1 LEU 156 HB2 0.06 -0.06 -0.03 -0.04 1.64 1.57 2byqA1 LEU 156 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 2byqA1 LEU 156 HG 0.09 0.01 -0.20 -0.04 1.64 1.51 2byqA1 LEU 156 HD13 0.14 -0.06 -0.13 -0.04 0.93 0.84 2byqA1 LEU 156 HD23 0.10 0.03 -0.11 -0.04 0.89 0.87 2byqA1 LYS 157 H 0.06 0.57 0.34 -0.55 8.42 8.83 2byqA1 LYS 157 HA 0.04 0.05 0.52 -0.75 4.32 4.18 2byqA1 LYS 157 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 2byqA1 LYS 157 HB3 0.04 0.02 -0.24 -0.04 1.79 1.57 2byqA1 LYS 157 HG2 0.05 -0.02 -0.19 -0.04 1.46 1.26 2byqA1 LYS 157 HG3 0.04 -0.02 -0.40 -0.04 1.46 1.03 2byqA1 LYS 157 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 2byqA1 LYS 157 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 2byqA1 LYS 157 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2byqA1 LYS 157 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.82 2byqA1 THR 158 H 0.04 0.14 0.15 -0.55 8.28 8.07 2byqA1 THR 158 HA 0.04 0.31 1.03 -0.75 4.39 5.01 2byqA1 THR 158 HB 0.04 0.10 0.22 -0.04 4.32 4.64 2byqA1 THR 158 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.05 2byqA1 ASP 159 H 0.02 0.22 0.18 -0.55 8.40 8.27 2byqA1 ASP 159 HA 0.01 0.14 0.68 -0.75 4.63 4.72 2byqA1 ASP 159 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 2byqA1 ASP 159 HB3 0.01 -0.00 -0.00 -0.04 2.70 2.66 2byqA1 THR 160 H 0.02 0.23 0.07 -0.55 8.28 8.06 2byqA1 THR 160 HA 0.01 0.15 0.68 -0.75 4.39 4.48 2byqA1 THR 160 HB 0.01 0.12 -0.12 -0.04 4.32 4.29 2byqA1 THR 160 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2byqA1 ASP 161 H 0.01 0.15 0.18 -0.55 8.40 8.19 2byqA1 ASP 161 HA 0.01 0.39 0.68 -0.75 4.63 4.96 2byqA1 ASP 161 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 2byqA1 ASP 161 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 2byqA1 GLN 162 H 0.01 0.03 -0.07 -0.55 8.47 7.89 2byqA1 GLN 162 HA -0.00 0.18 0.78 -0.75 4.36 4.57 2byqA1 GLN 162 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 2byqA1 GLN 162 HB3 -0.00 0.12 0.05 -0.04 2.02 2.15 2byqA1 GLN 162 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 2byqA1 GLN 162 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2byqA1 GLN 162 HE21 0.00 0.07 -0.13 -0.04 6.97 6.87 2byqA1 GLN 162 HE22 0.00 -0.10 -0.06 -0.04 7.69 7.48 2byqA1 VAL 163 H -0.01 0.54 0.40 -0.55 8.24 8.62 2byqA1 VAL 163 HA 0.02 0.01 0.62 -0.75 4.13 4.03 2byqA1 VAL 163 HB -0.03 0.03 0.09 -0.04 2.12 2.18 2byqA1 VAL 163 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 2byqA1 VAL 163 HG23 -0.05 -0.02 -0.27 -0.04 0.95 0.57 2byqA1 ASP 164 H 0.00 0.52 0.37 -0.55 8.40 8.74 2byqA1 ASP 164 HA 0.00 0.04 0.51 -0.75 4.63 4.43 2byqA1 ASP 164 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2byqA1 ASP 164 HB3 -0.05 -0.10 0.31 -0.04 2.70 2.82 2byqA1 LEU 165 H 0.01 0.20 0.26 -0.55 8.37 8.30 2byqA1 LEU 165 HA 0.05 0.29 0.90 -0.75 4.35 4.83 2byqA1 LEU 165 HB2 -0.00 0.02 0.06 -0.04 1.64 1.67 2byqA1 LEU 165 HB3 -0.02 0.03 0.13 -0.04 1.64 1.73 2byqA1 LEU 165 HG -0.03 0.24 -0.14 -0.04 1.64 1.66 2byqA1 LEU 165 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2byqA1 LEU 165 HD23 -0.11 -0.00 -0.15 -0.04 0.89 0.59 2byqA1 SER 166 H 0.03 0.02 -0.03 -0.55 8.46 7.93 2byqA1 SER 166 HA 0.05 0.13 0.42 -0.75 4.49 4.33 2byqA1 SER 166 HB2 0.04 0.06 0.06 -0.04 3.95 4.06 2byqA1 SER 166 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 2byqA1 SER 167 H 0.05 0.05 -0.40 -0.55 8.46 7.61 2byqA1 SER 167 HA 0.07 0.25 0.90 -0.75 4.49 4.96 2byqA1 SER 167 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.82 2byqA1 SER 167 HB3 0.09 -0.00 0.07 -0.04 3.93 4.05 2byqA1 TYR 168 H 0.18 0.33 -0.36 -0.55 8.29 7.89 2byqA1 TYR 168 HA 0.06 0.06 0.57 -0.75 4.56 4.50 2byqA1 TYR 168 HB2 0.03 -0.04 0.15 -0.04 3.06 3.16 2byqA1 TYR 168 HB3 0.03 0.02 0.07 -0.04 2.98 3.05 2byqA1 TYR 168 HD2 0.04 0.01 -0.36 -0.04 7.15 6.80 2byqA1 TYR 168 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.79 2byqA1 TYR 169 H -0.44 0.81 0.42 -0.55 8.29 8.53 2byqA1 TYR 169 HA -0.11 -0.01 0.41 -0.75 4.56 4.10 2byqA1 TYR 169 HB2 -0.19 0.08 0.17 -0.04 3.06 3.08 2byqA1 TYR 169 HB3 -0.37 -0.06 0.22 -0.04 2.98 2.73 2byqA1 TYR 169 HD2 -0.09 0.02 -0.05 -0.04 7.15 6.98 2byqA1 TYR 169 HE2 -0.04 0.09 -0.11 -0.04 6.85 6.76 2byqA1 ALA 170 H -0.20 0.12 0.21 -0.55 8.40 7.98 2byqA1 ALA 170 HA -0.09 0.13 0.39 -0.75 4.34 4.01 2byqA1 ALA 170 HB3 -0.15 -0.00 0.13 -0.04 1.41 1.35 2byqA1 SER 171 H -1.49 0.03 -0.20 -0.55 8.46 6.26 2byqA1 SER 171 HA -0.25 0.19 0.46 -0.75 4.49 4.14 2byqA1 SER 171 HB2 -0.44 -0.06 0.05 -0.04 3.95 3.46 2byqA1 SER 171 HB3 -0.31 -0.01 0.10 -0.04 3.93 3.67 2byqA1 SER 172 H -0.27 0.40 -0.57 -0.55 8.46 7.48 2byqA1 SER 172 HA 0.16 0.02 0.47 -0.75 4.49 4.38 2byqA1 SER 172 HB2 -0.09 -0.03 0.12 -0.04 3.95 3.91 2byqA1 SER 172 HB3 0.06 0.27 0.09 -0.04 3.93 4.31 2byqA1 LYS 173 H -0.00 0.16 0.20 -0.55 8.42 8.22 2byqA1 LYS 173 HA -0.16 0.06 0.40 -0.75 4.32 3.86 2byqA1 LYS 173 HB2 -0.29 0.09 0.18 -0.04 1.87 1.81 2byqA1 LYS 173 HB3 -0.90 -0.04 0.04 -0.04 1.79 0.85 2byqA1 LYS 173 HG2 -0.08 0.01 0.11 -0.04 1.46 1.45 2byqA1 LYS 173 HG3 -0.14 -0.01 0.09 -0.04 1.46 1.35 2byqA1 LYS 173 HD2 -0.14 0.03 0.10 -0.04 1.69 1.64 2byqA1 LYS 173 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.60 2byqA1 LYS 173 HE2 -0.09 -0.02 0.05 -0.04 2.99 2.89 2byqA1 LYS 173 HE3 -0.23 -0.01 0.08 -0.04 2.99 2.78 2byqA1 TYR 174 H 0.13 0.08 -0.40 -0.55 8.29 7.55 2byqA1 TYR 174 HA 0.15 0.23 0.96 -0.75 4.56 5.14 2byqA1 TYR 174 HB2 0.15 -0.10 -0.06 -0.04 3.06 3.02 2byqA1 TYR 174 HB3 0.28 0.07 -0.14 -0.04 2.98 3.15 2byqA1 TYR 174 HD2 0.15 0.18 -0.22 -0.04 7.15 7.21 2byqA1 TYR 174 HE2 0.09 -0.00 -0.21 -0.04 6.85 6.69 2byqA1 GLU 175 H 0.22 0.54 0.24 -0.55 8.60 9.05 2byqA1 GLU 175 HA 0.25 0.15 0.92 -0.75 4.29 4.85 2byqA1 GLU 175 HB2 0.08 0.03 0.06 -0.04 2.09 2.21 2byqA1 GLU 175 HB3 0.11 0.01 0.03 -0.04 1.99 2.09 2byqA1 GLU 175 HG2 0.10 0.08 -0.10 -0.04 2.34 2.38 2byqA1 GLU 175 HG3 0.08 -0.04 -0.17 -0.04 2.34 2.18 2byqA1 ILE 176 H -0.15 0.15 0.12 -0.55 8.25 7.82 2byqA1 ILE 176 HA -0.01 0.12 0.61 -0.75 4.18 4.14 2byqA1 ILE 176 HB -0.30 0.01 0.09 -0.04 1.89 1.65 2byqA1 ILE 176 HG12 -1.50 0.02 -0.06 -0.04 1.49 -0.09 2byqA1 ILE 176 HG13 -0.82 -0.01 -0.08 -0.04 1.21 0.26 2byqA1 ILE 176 HG23 -0.12 0.01 -0.26 -0.04 0.93 0.52 2byqA1 ILE 176 HD13 -0.20 -0.00 -0.17 -0.04 0.88 0.46 2byqA1 LEU 177 H 0.04 0.78 0.44 -0.55 8.37 9.08 2byqA1 LEU 177 HA 0.00 0.17 0.92 -0.75 4.35 4.68 2byqA1 LEU 177 HB2 0.01 0.00 -0.13 -0.04 1.64 1.49 2byqA1 LEU 177 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2byqA1 LEU 177 HG 0.04 -0.05 -0.25 -0.04 1.64 1.34 2byqA1 LEU 177 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2byqA1 LEU 177 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 2byqA1 SER 178 H 0.01 0.35 0.33 -0.55 8.46 8.60 2byqA1 SER 178 HA -0.02 0.04 0.23 -0.75 4.49 3.99 2byqA1 SER 178 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2byqA1 SER 178 HB3 -0.00 0.26 0.29 -0.04 3.93 4.43 2byqA1 ALA 179 H -0.02 0.24 0.14 -0.55 8.40 8.21 2byqA1 ALA 179 HA -0.01 0.45 0.87 -0.75 4.34 4.89 2byqA1 ALA 179 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.32 2byqA1 THR 180 H -0.02 0.59 0.34 -0.55 8.28 8.65 2byqA1 THR 180 HA -0.01 0.28 1.32 -0.75 4.39 5.22 2byqA1 THR 180 HB -0.01 0.06 0.01 -0.04 4.32 4.34 2byqA1 THR 180 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.04 2byqA1 GLN 181 H -0.00 0.57 0.27 -0.55 8.47 8.76 2byqA1 GLN 181 HA -0.04 0.23 0.88 -0.75 4.36 4.68 2byqA1 GLN 181 HB2 0.07 -0.00 -0.05 -0.04 2.15 2.13 2byqA1 GLN 181 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.92 2byqA1 GLN 181 HG2 0.02 -0.04 -0.15 -0.04 2.40 2.19 2byqA1 GLN 181 HG3 0.03 0.17 0.11 -0.04 2.39 2.67 2byqA1 GLN 181 HE21 0.03 -0.16 0.11 -0.04 6.97 6.92 2byqA1 GLN 181 HE22 0.03 0.43 -0.01 -0.04 7.69 8.10 2byqA1 THR 182 H -0.00 0.67 0.25 -0.55 8.28 8.65 2byqA1 THR 182 HA 0.02 0.14 0.98 -0.75 4.39 4.77 2byqA1 THR 182 HB 0.00 0.02 -0.07 -0.04 4.32 4.23 2byqA1 THR 182 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 2byqA1 ARG 183 H 0.02 0.12 0.18 -0.55 8.46 8.23 2byqA1 ARG 183 HA 0.04 0.16 0.79 -0.75 4.34 4.57 2byqA1 ARG 183 HB2 0.04 -0.04 0.04 -0.04 1.90 1.89 2byqA1 ARG 183 HB3 0.02 -0.04 0.16 -0.04 1.80 1.90 2byqA1 ARG 183 HG2 0.01 -0.04 -0.44 -0.04 1.67 1.17 2byqA1 ARG 183 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 2byqA1 ARG 183 HD2 0.02 0.11 0.08 -0.04 3.22 3.40 2byqA1 ARG 183 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2byqA1 GLN 184 H 0.02 0.71 0.49 -0.55 8.47 9.14 2byqA1 GLN 184 HA -0.00 0.14 0.89 -0.75 4.36 4.63 2byqA1 GLN 184 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 2byqA1 GLN 184 HB3 -0.02 0.04 -0.14 -0.04 2.02 1.86 2byqA1 GLN 184 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 2byqA1 GLN 184 HG3 -0.00 0.02 -0.40 -0.04 2.39 1.96 2byqA1 GLN 184 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.82 2byqA1 GLN 184 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 2byqA1 VAL 185 H -0.01 0.20 0.18 -0.55 8.24 8.05 2byqA1 VAL 185 HA -0.01 0.31 1.01 -0.75 4.13 4.68 2byqA1 VAL 185 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 2byqA1 VAL 185 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2byqA1 VAL 185 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2byqA1 GLN 186 H -0.02 0.55 0.27 -0.55 8.47 8.73 2byqA1 GLN 186 HA -0.12 0.14 0.78 -0.75 4.36 4.41 2byqA1 GLN 186 HB2 -0.10 0.06 0.01 -0.04 2.15 2.08 2byqA1 GLN 186 HB3 -0.72 0.06 -0.04 -0.04 2.02 1.28 2byqA1 GLN 186 HG2 -0.09 0.01 -0.24 -0.04 2.40 2.04 2byqA1 GLN 186 HG3 -0.10 -0.03 -0.10 -0.04 2.39 2.12 2byqA1 GLN 186 HE21 -0.18 -0.01 0.03 -0.04 6.97 6.78 2byqA1 GLN 186 HE22 -0.45 0.01 -0.02 -0.04 7.69 7.19 2byqA1 HIS 187 H -0.16 0.22 0.18 -0.55 8.41 8.10 2byqA1 HIS 187 HA -0.03 0.19 0.87 -0.75 4.63 4.92 2byqA1 HIS 187 HB2 -0.10 -0.06 0.07 -0.04 3.26 3.13 2byqA1 HIS 187 HB3 -0.06 0.07 -0.09 -0.04 3.20 3.07 2byqA1 HIS 187 HD2 0.04 0.15 -0.07 -0.04 6.97 7.05 2byqA1 HIS 187 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 2byqA1 TYR 188 H 0.12 0.34 0.16 -0.55 8.29 8.36 2byqA1 TYR 188 HA -0.01 0.24 1.05 -0.75 4.56 5.09 2byqA1 TYR 188 HB2 -0.25 0.03 0.04 -0.04 3.06 2.84 2byqA1 TYR 188 HB3 -0.13 -0.06 0.10 -0.04 2.98 2.84 2byqA1 TYR 188 HD2 -0.17 0.01 -0.09 -0.04 7.15 6.85 2byqA1 TYR 188 HE2 0.00 0.02 -0.11 -0.04 6.85 6.73 2byqA1 SER 189 H 0.11 0.18 0.15 -0.55 8.46 8.35 2byqA1 SER 189 HA 0.05 0.14 0.21 -0.75 4.49 4.13 2byqA1 SER 189 HB2 0.02 0.03 0.13 -0.04 3.95 4.10 2byqA1 SER 189 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 2byqA1 CYS 190 H 0.03 -0.02 -0.61 -0.55 8.50 7.35 2byqA1 CYS 190 HA -0.01 0.14 0.60 -0.75 4.58 4.56 2byqA1 CYS 190 HB2 -0.08 0.01 0.06 -0.04 2.97 2.92 2byqA1 CYS 190 HB3 -0.10 -0.05 0.03 -0.04 2.97 2.80 2byqA1 CYS 191 H 0.06 0.47 -0.10 -0.55 8.50 8.39 2byqA1 CYS 191 HA 0.06 0.18 0.78 -0.75 4.58 4.85 2byqA1 CYS 191 HB2 0.14 0.03 -0.03 -0.04 2.97 3.07 2byqA1 CYS 191 HB3 0.16 -0.04 -0.03 -0.04 2.97 3.02 2byqA1 PRO 192 HA 0.15 0.10 0.45 -0.51 4.44 4.62 2byqA1 PRO 192 HB2 0.13 -0.00 0.01 -0.04 2.28 2.38 2byqA1 PRO 192 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 2byqA1 PRO 192 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 2byqA1 PRO 192 HG3 0.06 0.06 0.08 -0.04 2.03 2.20 2byqA1 PRO 192 HD2 0.10 0.06 0.22 -0.04 3.68 4.01 2byqA1 PRO 192 HD3 0.07 0.21 0.29 -0.04 3.65 4.17 2byqA1 GLU 193 H 0.17 0.03 -0.14 -0.55 8.60 8.11 2byqA1 GLU 193 HA 0.19 0.14 0.52 -0.75 4.29 4.38 2byqA1 GLU 193 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 2byqA1 GLU 193 HB3 -0.15 -0.03 0.16 -0.04 1.99 1.92 2byqA1 GLU 193 HG2 0.47 -0.04 0.05 -0.04 2.34 2.78 2byqA1 GLU 193 HG3 0.33 0.03 -0.02 -0.04 2.34 2.63 2byqA1 PRO 194 HA -0.74 0.20 0.60 -0.51 4.44 3.99 2byqA1 PRO 194 HB2 -0.24 0.02 -0.02 -0.04 2.28 2.00 2byqA1 PRO 194 HB3 -0.19 0.06 0.09 -0.04 2.02 1.94 2byqA1 PRO 194 HG2 -0.65 -0.14 0.08 -0.04 2.03 1.28 2byqA1 PRO 194 HG3 -0.41 0.09 0.06 -0.04 2.03 1.73 2byqA1 PRO 194 HD2 -0.73 -0.01 0.27 -0.04 3.68 3.16 2byqA1 PRO 194 HD3 -0.10 0.22 0.23 -0.04 3.65 3.95 2byqA1 TYR 195 H -0.02 0.59 0.33 -0.55 8.29 8.63 2byqA1 TYR 195 HA -0.05 0.05 0.91 -0.75 4.56 4.72 2byqA1 TYR 195 HB2 0.22 -0.01 0.04 -0.04 3.06 3.27 2byqA1 TYR 195 HB3 0.12 0.09 -0.11 -0.04 2.98 3.04 2byqA1 TYR 195 HD2 -0.01 0.10 -0.25 -0.04 7.15 6.95 2byqA1 TYR 195 HE2 -0.07 -0.03 -0.43 -0.04 6.85 6.28 2byqA1 ILE 196 H -0.02 0.20 0.11 -0.55 8.25 7.99 2byqA1 ILE 196 HA 0.02 0.26 0.81 -0.75 4.18 4.51 2byqA1 ILE 196 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 2byqA1 ILE 196 HG12 -0.06 -0.02 0.21 -0.04 1.49 1.58 2byqA1 ILE 196 HG13 -0.02 0.03 0.32 -0.04 1.21 1.50 2byqA1 ILE 196 HG23 0.02 -0.03 0.10 -0.04 0.93 0.98 2byqA1 ILE 196 HD13 -0.07 -0.00 0.04 -0.04 0.88 0.81 2byqA1 ASP 197 H 0.03 0.61 0.44 -0.55 8.40 8.93 2byqA1 ASP 197 HA 0.10 0.18 0.64 -0.75 4.63 4.79 2byqA1 ASP 197 HB2 -0.04 -0.05 -0.27 -0.04 2.71 2.31 2byqA1 ASP 197 HB3 -0.12 0.07 -0.23 -0.04 2.70 2.38 2byqA1 VAL 198 H 0.16 0.86 0.32 -0.55 8.24 9.03 2byqA1 VAL 198 HA 0.06 0.22 0.94 -0.75 4.13 4.60 2byqA1 VAL 198 HB 0.22 0.02 0.12 -0.04 2.12 2.44 2byqA1 VAL 198 HG13 0.12 -0.02 -0.32 -0.04 0.97 0.71 2byqA1 VAL 198 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 2byqA1 ASN 199 H 0.02 0.98 0.31 -0.55 8.53 9.29 2byqA1 ASN 199 HA -0.00 0.06 0.89 -0.75 4.76 4.95 2byqA1 ASN 199 HB2 -0.02 -0.04 -0.09 -0.04 2.88 2.70 2byqA1 ASN 199 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 2byqA1 ASN 199 HD21 0.00 -0.01 -0.15 -0.04 7.03 6.83 2byqA1 ASN 199 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.60 2byqA1 LEU 200 H -0.07 0.67 0.41 -0.55 8.37 8.84 2byqA1 LEU 200 HA -0.15 0.23 0.80 -0.75 4.35 4.47 2byqA1 LEU 200 HB2 -0.53 -0.03 0.03 -0.04 1.64 1.07 2byqA1 LEU 200 HB3 -0.21 0.09 0.26 -0.04 1.64 1.74 2byqA1 LEU 200 HG -0.23 -0.00 -0.24 -0.04 1.64 1.13 2byqA1 LEU 200 HD13 -0.34 -0.00 -0.16 -0.04 0.93 0.38 2byqA1 LEU 200 HD23 -0.63 -0.02 -0.13 -0.04 0.89 0.07 2byqA1 VAL 201 H -0.05 0.57 0.34 -0.55 8.24 8.55 2byqA1 VAL 201 HA 0.02 0.33 1.20 -0.75 4.13 4.92 2byqA1 VAL 201 HB 0.00 -0.09 0.12 -0.04 2.12 2.11 2byqA1 VAL 201 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 2byqA1 VAL 201 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.81 2byqA1 VAL 202 H 0.10 0.83 0.33 -0.55 8.24 8.96 2byqA1 VAL 202 HA 0.05 0.29 1.17 -0.75 4.13 4.89 2byqA1 VAL 202 HB 0.15 -0.01 0.04 -0.04 2.12 2.25 2byqA1 VAL 202 HG13 0.12 -0.00 -0.24 -0.04 0.97 0.81 2byqA1 VAL 202 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 2byqA1 LYS 203 H 0.07 0.49 0.36 -0.55 8.42 8.79 2byqA1 LYS 203 HA 0.02 0.38 1.15 -0.75 4.32 5.12 2byqA1 LYS 203 HB2 0.02 -0.13 0.11 -0.04 1.87 1.83 2byqA1 LYS 203 HB3 -0.03 0.16 0.01 -0.04 1.79 1.89 2byqA1 LYS 203 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2byqA1 LYS 203 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 2byqA1 LYS 203 HD2 -0.03 0.05 -0.12 -0.04 1.69 1.55 2byqA1 LYS 203 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.48 2byqA1 LYS 203 HE2 -0.01 -0.07 -0.10 -0.04 2.99 2.77 2byqA1 LYS 203 HE3 -0.03 0.21 -0.05 -0.04 2.99 3.09 2byqA1 PHE 204 H -0.40 0.64 0.36 -0.55 8.34 8.39 2byqA1 PHE 204 HA 0.01 0.14 0.86 -0.75 4.62 4.87 2byqA1 PHE 204 HB2 0.06 0.08 -0.03 -0.04 3.15 3.22 2byqA1 PHE 204 HB3 -0.01 -0.05 -0.30 -0.04 3.06 2.66 2byqA1 PHE 204 HD2 -0.05 -0.01 -0.41 -0.04 7.28 6.77 2byqA1 PHE 204 HE2 -0.17 -0.02 -0.20 -0.04 7.38 6.94 2byqA1 PHE 204 HZ -0.12 -0.03 -0.27 -0.04 7.32 6.85 2byqA1 ARG 205 H 0.24 0.58 0.33 -0.55 8.46 9.05 2byqA1 ARG 205 HA 0.09 0.02 0.65 -0.75 4.34 4.35 2byqA1 ARG 205 HB2 0.04 0.10 0.20 -0.04 1.90 2.20 2byqA1 ARG 205 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 2byqA1 ARG 205 HG2 0.07 -0.09 -0.07 -0.04 1.67 1.54 2byqA1 ARG 205 HG3 0.08 0.21 -0.25 -0.04 1.67 1.66 2byqA1 ARG 205 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.03 2byqA1 ARG 205 HD3 0.01 0.15 -0.14 -0.04 3.22 3.20 2byqA1 GLU 206 H 0.18 0.57 0.38 -0.55 8.60 9.18 2byqA1 GLU 206 HA 0.11 0.20 0.85 -0.75 4.29 4.70 2byqA1 GLU 206 HB2 0.06 0.00 0.12 -0.04 2.09 2.23 2byqA1 GLU 206 HB3 -0.02 0.02 0.19 -0.04 1.99 2.13 2byqA1 GLU 206 HG2 0.17 -0.01 0.03 -0.04 2.34 2.49 2byqA1 GLU 206 HG3 0.26 0.06 0.06 -0.04 2.34 2.69 2byqA1 ARG 207 H -0.02 0.30 0.20 -0.55 8.46 8.39 2byqA1 ARG 207 HA 0.03 0.12 0.49 -0.75 4.34 4.22 2byqA1 ARG 207 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 2byqA1 ARG 207 HB3 -0.00 -0.12 0.13 -0.04 1.80 1.76 2byqA1 ARG 207 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 2byqA1 ARG 207 HG3 0.05 0.01 -0.11 -0.04 1.67 1.58 2byqA1 ARG 207 HD2 -0.02 0.08 -0.03 -0.04 3.22 3.21 2byqA1 ARG 207 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.10 2byqA1 ARG 208 H 0.01 0.13 0.04 -0.55 8.46 8.08 2byqA1 ARG 208 HA 0.00 0.02 0.16 -0.75 4.34 3.77 2byqA1 ARG 208 HB2 0.00 0.44 0.24 -0.04 1.90 2.55 2byqA1 ARG 208 HB3 0.00 -0.03 0.11 -0.04 1.80 1.85 2byqA1 ARG 208 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2byqA1 ARG 208 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.44 2byqA1 ARG 208 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2byqA1 ARG 208 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13