============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 1 1.040 41.305 26.187 26.141 -99.200 -91.000 TRP6 1 1.020 41.354 24.116 27.273 -99.200 -91.000 TYR 3 0.840 39.902 30.381 28.170 -99.200 -91.000 HIS 4 0.900 34.146 31.915 23.006 -99.200 -91.000 TYR 5 0.840 31.955 37.742 29.132 -99.200 -91.000 TYR 10 0.840 21.504 31.862 32.130 -99.200 -91.000 TRP 12 1.040 28.196 22.797 37.170 -99.200 -91.000 TRP6 12 1.020 27.723 20.850 35.916 -99.200 -91.000 TYR 18 0.840 25.502 31.053 27.394 -99.200 -91.000 TYR 23 0.840 30.352 29.974 23.135 -99.200 -91.000 TYR 37 0.840 43.735 34.611 28.393 -99.200 -91.000 TYR 44 0.840 33.693 42.080 40.627 -99.200 -91.000 TYR 45 0.840 29.596 40.121 34.449 -99.200 -91.000 TYR 48 0.840 33.626 35.789 42.759 -99.200 -91.000 TYR 49 0.840 32.924 35.379 34.644 -99.200 -91.000 TRP 50 1.040 28.016 28.391 38.076 -99.200 -91.000 TRP6 50 1.020 28.023 26.941 39.935 -99.200 -91.000 TRP 60 1.040 37.413 17.816 43.162 -99.200 -91.000 TRP6 60 1.020 35.473 19.140 42.912 -99.200 -91.000 TRP 62 1.040 39.867 20.124 34.737 -99.200 -91.000 TRP6 62 1.020 39.014 22.195 35.478 -99.200 -91.000 TRP 76 1.040 40.388 22.851 45.412 -99.200 -91.000 TRP6 76 1.020 38.100 22.959 44.868 -99.200 -91.000 TYR 94 0.840 36.173 32.993 45.274 -99.200 -91.000 TRP 104 1.040 39.967 26.872 40.314 -99.200 -91.000 TRP6 104 1.020 40.852 24.769 39.715 -99.200 -91.000 HIS 108 0.900 22.231 23.918 46.480 -99.200 -91.000 HIS 114 0.900 27.886 36.777 35.135 -99.200 -91.000 TYR 118 0.840 36.401 23.401 26.598 -99.200 -91.000 TYR 140 0.840 45.986 23.313 16.853 -99.200 -91.000 TYR 145 0.840 49.747 10.104 17.839 -99.200 -91.000 PHE 148 1.000 53.649 9.956 11.224 -99.200 -91.000 TYR 149 0.840 60.053 15.870 9.499 -99.200 -91.000 TYR 155 0.840 56.896 19.578 6.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1rD1 TRP 1 HA -0.10 0.08 0.31 -0.75 4.62 4.16 1g1rD1 TRP 1 HB2 -0.05 -0.11 -0.07 -0.04 3.23 2.96 1g1rD1 TRP 1 HB3 0.05 -0.17 -0.01 -0.04 3.23 3.06 1g1rD1 TRP 1 HD1 -0.53 -0.05 -0.31 -0.04 7.22 6.29 1g1rD1 TRP 1 HE1 0.06 -0.06 -0.17 -0.04 10.20 10.00 1g1rD1 TRP 1 HE3 0.31 -0.01 -0.06 -0.04 7.59 7.79 1g1rD1 TRP 1 HZ2 -0.11 -0.08 -0.06 -0.04 7.44 7.15 1g1rD1 TRP 1 HZ3 -0.10 -0.00 -0.03 -0.04 7.13 6.96 1g1rD1 TRP 1 HH2 -0.28 -0.03 -0.15 -0.04 7.19 6.68 1g1rD1 THR 2 H 0.02 0.24 0.27 -0.55 8.28 8.26 1g1rD1 THR 2 HA -0.26 0.12 0.91 -0.75 4.39 4.41 1g1rD1 THR 2 HB -0.09 0.09 0.02 -0.04 4.32 4.29 1g1rD1 THR 2 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1g1rD1 TYR 3 H -0.32 0.14 0.16 -0.55 8.29 7.72 1g1rD1 TYR 3 HA -0.40 0.40 0.90 -0.75 4.56 4.71 1g1rD1 TYR 3 HB2 -0.13 -0.00 0.06 -0.04 3.06 2.94 1g1rD1 TYR 3 HB3 -0.17 0.01 0.05 -0.04 2.98 2.82 1g1rD1 TYR 3 HD2 -0.00 0.11 -0.04 -0.04 7.15 7.18 1g1rD1 TYR 3 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 1g1rD1 HIS 4 H -0.09 0.50 0.24 -0.55 8.41 8.52 1g1rD1 HIS 4 HA 0.17 0.09 0.64 -0.75 4.63 4.77 1g1rD1 HIS 4 HB2 -0.77 -0.06 -0.02 -0.04 3.26 2.37 1g1rD1 HIS 4 HB3 -0.06 0.05 0.05 -0.04 3.20 3.20 1g1rD1 HIS 4 HD2 -1.00 -0.09 -0.26 -0.04 6.97 5.57 1g1rD1 HIS 4 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.56 1g1rD1 TYR 5 H 1.01 0.00 0.18 -0.55 8.29 8.93 1g1rD1 TYR 5 HA 0.30 0.38 1.07 -0.75 4.56 5.56 1g1rD1 TYR 5 HB2 0.62 0.02 0.09 -0.04 3.06 3.74 1g1rD1 TYR 5 HB3 0.31 -0.03 0.02 -0.04 2.98 3.24 1g1rD1 TYR 5 HD2 0.44 0.02 0.05 -0.04 7.15 7.62 1g1rD1 TYR 5 HE2 0.31 0.02 -0.02 -0.04 6.85 7.13 1g1rD1 SER 6 H 0.21 0.24 0.28 -0.55 8.46 8.64 1g1rD1 SER 6 HA -0.00 0.20 0.94 -0.75 4.49 4.88 1g1rD1 SER 6 HB2 -0.56 0.01 0.02 -0.04 3.95 3.37 1g1rD1 SER 6 HB3 -0.45 0.10 0.03 -0.04 3.93 3.57 1g1rD1 THR 7 H -0.24 0.22 0.11 -0.55 8.28 7.82 1g1rD1 THR 7 HA -0.29 0.10 0.32 -0.75 4.39 3.77 1g1rD1 THR 7 HB -0.07 0.01 0.21 -0.04 4.32 4.43 1g1rD1 THR 7 HG23 -0.10 0.01 0.04 -0.04 1.22 1.13 1g1rD1 LYS 8 H -0.51 0.13 -1.17 -0.55 8.42 6.31 1g1rD1 LYS 8 HA -0.52 0.18 0.73 -0.75 4.32 3.96 1g1rD1 LYS 8 HB2 -0.47 -0.02 -0.12 -0.04 1.87 1.22 1g1rD1 LYS 8 HB3 -0.54 -0.03 0.10 -0.04 1.79 1.28 1g1rD1 LYS 8 HG2 -0.18 -0.15 -0.38 -0.04 1.46 0.71 1g1rD1 LYS 8 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.25 1g1rD1 LYS 8 HD2 -0.16 -0.02 -0.04 -0.04 1.69 1.43 1g1rD1 LYS 8 HD3 -0.22 0.33 -0.16 -0.04 1.68 1.59 1g1rD1 LYS 8 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.77 1g1rD1 LYS 8 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 1g1rD1 ALA 9 H -0.79 0.23 0.09 -0.55 8.40 7.38 1g1rD1 ALA 9 HA -0.50 0.16 0.62 -0.75 4.34 3.87 1g1rD1 ALA 9 HB3 -0.29 0.00 -0.13 -0.04 1.41 0.95 1g1rD1 TYR 10 H 0.01 0.50 0.04 -0.55 8.29 8.29 1g1rD1 TYR 10 HA -0.04 0.19 0.80 -0.75 4.56 4.75 1g1rD1 TYR 10 HB2 -0.13 0.02 -0.10 -0.04 3.06 2.82 1g1rD1 TYR 10 HB3 -0.10 -0.16 0.08 -0.04 2.98 2.76 1g1rD1 TYR 10 HD2 -0.22 -0.02 -0.10 -0.04 7.15 6.76 1g1rD1 TYR 10 HE2 -0.28 -0.00 -0.09 -0.04 6.85 6.43 1g1rD1 SER 11 H 0.11 0.04 0.21 -0.55 8.46 8.28 1g1rD1 SER 11 HA 0.16 0.48 0.59 -0.75 4.49 4.97 1g1rD1 SER 11 HB2 -0.01 0.15 0.30 -0.04 3.95 4.35 1g1rD1 SER 11 HB3 0.05 0.23 0.18 -0.04 3.93 4.35 1g1rD1 TRP 12 H -0.47 0.44 0.16 -0.55 7.97 7.55 1g1rD1 TRP 12 HA -1.17 0.06 0.30 -0.75 4.62 3.05 1g1rD1 TRP 12 HB2 -1.41 0.04 0.17 -0.04 3.23 1.99 1g1rD1 TRP 12 HB3 -0.49 0.05 0.12 -0.04 3.23 2.87 1g1rD1 TRP 12 HD1 -0.45 0.04 0.02 -0.04 7.22 6.79 1g1rD1 TRP 12 HE1 0.07 0.08 0.09 -0.04 10.20 10.39 1g1rD1 TRP 12 HE3 -0.18 0.01 -0.36 -0.04 7.59 7.02 1g1rD1 TRP 12 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.28 1g1rD1 TRP 12 HZ3 -0.06 0.03 -0.06 -0.04 7.13 7.00 1g1rD1 TRP 12 HH2 -0.01 0.05 -0.05 -0.04 7.19 7.13 1g1rD1 ASN 13 H -0.04 0.10 -0.34 -0.55 8.53 7.71 1g1rD1 ASN 13 HA -0.07 0.17 0.67 -0.75 4.76 4.78 1g1rD1 ASN 13 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1g1rD1 ASN 13 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 1g1rD1 ASN 13 HD21 0.05 0.02 -0.01 -0.04 7.03 7.04 1g1rD1 ASN 13 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1g1rD1 ILE 14 H -0.09 0.09 -0.05 -0.55 8.25 7.65 1g1rD1 ILE 14 HA -0.14 0.13 0.56 -0.75 4.18 3.98 1g1rD1 ILE 14 HB -0.01 -0.10 0.16 -0.04 1.89 1.90 1g1rD1 ILE 14 HG12 -0.06 0.06 0.03 -0.04 1.49 1.48 1g1rD1 ILE 14 HG13 -0.02 -0.07 0.07 -0.04 1.21 1.15 1g1rD1 ILE 14 HG23 -0.50 0.02 -0.06 -0.04 0.93 0.35 1g1rD1 ILE 14 HD13 0.08 0.01 0.06 -0.04 0.88 0.99 1g1rD1 SER 15 H -0.17 0.73 -0.09 -0.55 8.46 8.39 1g1rD1 SER 15 HA -0.10 -0.00 0.21 -0.75 4.49 3.84 1g1rD1 SER 15 HB2 -0.48 -0.03 -0.03 -0.04 3.95 3.37 1g1rD1 SER 15 HB3 -0.10 -0.08 -0.12 -0.04 3.93 3.59 1g1rD1 ARG 16 H -0.52 0.44 -0.31 -0.55 8.46 7.52 1g1rD1 ARG 16 HA -0.29 -0.05 0.16 -0.75 4.34 3.41 1g1rD1 ARG 16 HB2 -1.18 0.11 0.14 -0.04 1.90 0.93 1g1rD1 ARG 16 HB3 -0.48 0.05 0.08 -0.04 1.80 1.41 1g1rD1 ARG 16 HG2 -0.21 0.03 -0.28 -0.04 1.67 1.17 1g1rD1 ARG 16 HG3 -0.33 -0.11 0.01 -0.04 1.67 1.19 1g1rD1 ARG 16 HD2 -1.00 0.00 -0.01 -0.04 3.22 2.17 1g1rD1 ARG 16 HD3 -0.15 0.03 -0.04 -0.04 3.22 3.01 1g1rD1 LYS 17 H -0.17 0.39 -0.39 -0.55 8.42 7.69 1g1rD1 LYS 17 HA -0.09 0.04 0.44 -0.75 4.32 3.95 1g1rD1 LYS 17 HB2 -0.10 0.13 0.18 -0.04 1.87 2.04 1g1rD1 LYS 17 HB3 -0.11 0.03 0.18 -0.04 1.79 1.84 1g1rD1 LYS 17 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 1g1rD1 LYS 17 HG3 -0.08 -0.02 -0.09 -0.04 1.46 1.22 1g1rD1 LYS 17 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.59 1g1rD1 LYS 17 HD3 -0.07 -0.02 0.05 -0.04 1.68 1.61 1g1rD1 LYS 17 HE2 -0.06 0.03 0.03 -0.04 2.99 2.95 1g1rD1 LYS 17 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1g1rD1 TYR 18 H -0.05 0.63 -0.04 -0.55 8.29 8.29 1g1rD1 TYR 18 HA -0.16 -0.06 0.28 -0.75 4.56 3.87 1g1rD1 TYR 18 HB2 -0.32 -0.07 0.07 -0.04 3.06 2.71 1g1rD1 TYR 18 HB3 -0.22 0.22 0.11 -0.04 2.98 3.05 1g1rD1 TYR 18 HD2 -0.06 0.04 -0.20 -0.04 7.15 6.89 1g1rD1 TYR 18 HE2 0.09 0.01 -0.15 -0.04 6.85 6.76 1g1rD1 CYS 19 H 0.00 0.31 -0.90 -0.55 8.50 7.36 1g1rD1 CYS 19 HA 0.10 0.08 0.66 -0.75 4.58 4.67 1g1rD1 CYS 19 HB2 0.01 0.10 -0.14 -0.04 2.97 2.90 1g1rD1 CYS 19 HB3 0.10 -0.01 -0.26 -0.04 2.97 2.76 1g1rD1 GLN 20 H -0.06 0.54 0.12 -0.55 8.47 8.53 1g1rD1 GLN 20 HA -0.03 0.14 0.10 -0.75 4.36 3.82 1g1rD1 GLN 20 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.17 1g1rD1 GLN 20 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 1g1rD1 GLN 20 HG2 -0.02 0.01 0.03 -0.04 2.40 2.37 1g1rD1 GLN 20 HG3 -0.07 0.29 0.06 -0.04 2.39 2.63 1g1rD1 GLN 20 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.86 1g1rD1 GLN 20 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1g1rD1 ASN 21 H -0.14 0.39 -0.30 -0.55 8.53 7.94 1g1rD1 ASN 21 HA -0.12 0.09 0.47 -0.75 4.76 4.45 1g1rD1 ASN 21 HB2 -0.23 -0.12 0.05 -0.04 2.88 2.55 1g1rD1 ASN 21 HB3 -0.16 -0.01 -0.02 -0.04 2.79 2.55 1g1rD1 ASN 21 HD21 -0.09 -0.05 -0.11 -0.04 7.03 6.74 1g1rD1 ASN 21 HD22 -0.11 -0.02 -0.10 -0.04 7.74 7.46 1g1rD1 ARG 22 H -0.40 0.12 -0.05 -0.55 8.46 7.57 1g1rD1 ARG 22 HA -0.38 0.03 0.36 -0.75 4.34 3.60 1g1rD1 ARG 22 HB2 -1.44 0.02 -0.05 -0.04 1.90 0.39 1g1rD1 ARG 22 HB3 -0.63 -0.05 0.09 -0.04 1.80 1.17 1g1rD1 ARG 22 HG2 -0.43 -0.07 0.05 -0.04 1.67 1.18 1g1rD1 ARG 22 HG3 -0.54 -0.06 0.14 -0.04 1.67 1.17 1g1rD1 ARG 22 HD2 -1.52 -0.03 0.10 -0.04 3.22 1.73 1g1rD1 ARG 22 HD3 -1.22 0.04 0.04 -0.04 3.22 2.04 1g1rD1 TYR 23 H -0.24 0.20 -0.63 -0.55 8.29 7.07 1g1rD1 TYR 23 HA -0.11 0.14 0.83 -0.75 4.56 4.67 1g1rD1 TYR 23 HB2 -0.06 0.12 0.13 -0.04 3.06 3.20 1g1rD1 TYR 23 HB3 -0.04 -0.24 0.10 -0.04 2.98 2.76 1g1rD1 TYR 23 HD2 -0.11 0.03 -0.03 -0.04 7.15 6.99 1g1rD1 TYR 23 HE2 -0.26 -0.01 -0.10 -0.04 6.85 6.43 1g1rD1 THR 24 H 0.00 0.08 0.21 -0.55 8.28 8.02 1g1rD1 THR 24 HA -0.07 0.26 0.91 -0.75 4.39 4.73 1g1rD1 THR 24 HB -0.75 0.11 0.21 -0.04 4.32 3.85 1g1rD1 THR 24 HG23 -0.16 -0.01 0.05 -0.04 1.22 1.06 1g1rD1 ASP 25 H -0.04 0.20 0.21 -0.55 8.40 8.23 1g1rD1 ASP 25 HA 0.05 0.10 0.14 -0.75 4.63 4.17 1g1rD1 ASP 25 HB2 0.19 0.25 -0.39 -0.04 2.71 2.72 1g1rD1 ASP 25 HB3 0.55 -0.04 0.01 -0.04 2.70 3.18 1g1rD1 LEU 26 H 0.10 0.13 0.16 -0.55 8.37 8.21 1g1rD1 LEU 26 HA 0.08 0.27 0.88 -0.75 4.35 4.82 1g1rD1 LEU 26 HB2 -0.01 -0.06 0.20 -0.04 1.64 1.73 1g1rD1 LEU 26 HB3 0.03 -0.13 0.09 -0.04 1.64 1.58 1g1rD1 LEU 26 HG -0.17 -0.00 -0.13 -0.04 1.64 1.30 1g1rD1 LEU 26 HD13 -0.55 -0.00 -0.11 -0.04 0.93 0.22 1g1rD1 LEU 26 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 1g1rD1 VAL 27 H -0.02 1.04 0.37 -0.55 8.24 9.09 1g1rD1 VAL 27 HA -0.50 -0.01 0.12 -0.75 4.13 2.99 1g1rD1 VAL 27 HB -0.38 -0.01 -0.24 -0.04 2.12 1.44 1g1rD1 VAL 27 HG13 -0.14 0.03 -0.30 -0.04 0.97 0.52 1g1rD1 VAL 27 HG23 -0.10 0.03 0.10 -0.04 0.95 0.93 1g1rD1 ALA 28 H -1.30 0.21 0.05 -0.55 8.40 6.81 1g1rD1 ALA 28 HA -1.11 0.14 0.78 -0.75 4.34 3.39 1g1rD1 ALA 28 HB3 -0.83 -0.00 0.06 -0.04 1.41 0.60 1g1rD1 ILE 29 H -3.10 0.18 -0.02 -0.55 8.25 4.76 1g1rD1 ILE 29 HA -0.30 0.13 0.70 -0.75 4.18 3.95 1g1rD1 ILE 29 HB -0.24 0.02 -0.05 -0.04 1.89 1.58 1g1rD1 ILE 29 HG12 -0.25 0.02 -0.22 -0.04 1.49 0.99 1g1rD1 ILE 29 HG13 -0.45 -0.01 -0.28 -0.04 1.21 0.43 1g1rD1 ILE 29 HG23 0.32 -0.01 -0.15 -0.04 0.93 1.06 1g1rD1 ILE 29 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.64 1g1rD1 GLN 30 H 0.05 0.01 0.10 -0.55 8.47 8.09 1g1rD1 GLN 30 HA 0.08 0.09 0.53 -0.75 4.36 4.31 1g1rD1 GLN 30 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 1g1rD1 GLN 30 HB3 -0.05 0.09 -0.35 -0.04 2.02 1.66 1g1rD1 GLN 30 HG2 0.18 -0.02 -0.13 -0.04 2.40 2.39 1g1rD1 GLN 30 HG3 0.02 -0.00 -0.23 -0.04 2.39 2.14 1g1rD1 GLN 30 HE21 -0.66 -0.01 -0.02 -0.04 6.97 6.24 1g1rD1 GLN 30 HE22 -0.43 -0.00 -0.12 -0.04 7.69 7.10 1g1rD1 ASN 31 H 0.11 0.02 0.05 -0.55 8.53 8.16 1g1rD1 ASN 31 HA 0.07 0.20 0.15 -0.75 4.76 4.42 1g1rD1 ASN 31 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 1g1rD1 ASN 31 HB3 0.04 0.33 0.02 -0.04 2.79 3.14 1g1rD1 ASN 31 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.95 1g1rD1 ASN 31 HD22 -0.01 0.12 -0.15 -0.04 7.74 7.67 1g1rD1 LYS 32 H 0.04 0.40 0.11 -0.55 8.42 8.41 1g1rD1 LYS 32 HA 0.04 0.08 0.36 -0.75 4.32 4.05 1g1rD1 LYS 32 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1g1rD1 LYS 32 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 1g1rD1 LYS 32 HG2 -0.02 0.16 0.13 -0.04 1.46 1.70 1g1rD1 LYS 32 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 1g1rD1 LYS 32 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 1g1rD1 LYS 32 HD3 -0.03 -0.08 0.09 -0.04 1.68 1.63 1g1rD1 LYS 32 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 1g1rD1 LYS 32 HE3 -0.12 0.03 0.03 -0.04 2.99 2.89 1g1rD1 ASN 33 H 0.04 0.04 -0.49 -0.55 8.53 7.57 1g1rD1 ASN 33 HA 0.05 0.11 0.42 -0.75 4.76 4.59 1g1rD1 ASN 33 HB2 0.03 -0.05 0.05 -0.04 2.88 2.86 1g1rD1 ASN 33 HB3 0.03 0.04 -0.07 -0.04 2.79 2.75 1g1rD1 ASN 33 HD21 0.00 0.04 -0.01 -0.04 7.03 7.01 1g1rD1 ASN 33 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1g1rD1 GLU 34 H 0.09 0.53 0.05 -0.55 8.60 8.73 1g1rD1 GLU 34 HA 0.23 0.08 0.43 -0.75 4.29 4.27 1g1rD1 GLU 34 HB2 0.14 -0.06 0.19 -0.04 2.09 2.32 1g1rD1 GLU 34 HB3 0.19 0.01 -0.03 -0.04 1.99 2.12 1g1rD1 GLU 34 HG2 0.33 0.04 -0.00 -0.04 2.34 2.67 1g1rD1 GLU 34 HG3 0.14 -0.01 0.03 -0.04 2.34 2.45 1g1rD1 ILE 35 H 0.10 0.17 -0.21 -0.55 8.25 7.77 1g1rD1 ILE 35 HA 0.04 -0.04 0.30 -0.75 4.18 3.73 1g1rD1 ILE 35 HB 0.07 0.09 0.11 -0.04 1.89 2.12 1g1rD1 ILE 35 HG12 0.27 -0.06 -0.06 -0.04 1.49 1.59 1g1rD1 ILE 35 HG13 0.17 -0.17 -0.08 -0.04 1.21 1.09 1g1rD1 ILE 35 HG23 0.10 0.05 -0.08 -0.04 0.93 0.96 1g1rD1 ILE 35 HD13 0.28 0.06 -0.04 -0.04 0.88 1.15 1g1rD1 ASP 36 H 0.06 0.61 -0.08 -0.55 8.40 8.44 1g1rD1 ASP 36 HA 0.02 0.02 0.28 -0.75 4.63 4.20 1g1rD1 ASP 36 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1g1rD1 ASP 36 HB3 0.07 0.10 0.15 -0.04 2.70 2.98 1g1rD1 TYR 37 H 0.17 0.48 -0.46 -0.55 8.29 7.93 1g1rD1 TYR 37 HA 0.00 -0.02 0.27 -0.75 4.56 4.06 1g1rD1 TYR 37 HB2 0.05 -0.00 0.11 -0.04 3.06 3.17 1g1rD1 TYR 37 HB3 0.05 0.08 0.32 -0.04 2.98 3.39 1g1rD1 TYR 37 HD2 0.14 -0.01 -0.02 -0.04 7.15 7.22 1g1rD1 TYR 37 HE2 0.28 -0.02 -0.03 -0.04 6.85 7.04 1g1rD1 LEU 38 H -0.04 0.73 0.18 -0.55 8.37 8.69 1g1rD1 LEU 38 HA -0.54 -0.07 0.43 -0.75 4.35 3.42 1g1rD1 LEU 38 HB2 -0.20 0.05 0.14 -0.04 1.64 1.60 1g1rD1 LEU 38 HB3 -0.35 -0.04 -0.04 -0.04 1.64 1.16 1g1rD1 LEU 38 HG -0.49 0.04 -0.01 -0.04 1.64 1.13 1g1rD1 LEU 38 HD13 -0.33 -0.02 -0.14 -0.04 0.93 0.39 1g1rD1 LEU 38 HD23 -1.05 -0.01 -0.03 -0.04 0.89 -0.24 1g1rD1 ASN 39 H -0.11 0.55 -0.13 -0.55 8.53 8.30 1g1rD1 ASN 39 HA -0.10 -0.13 0.24 -0.75 4.76 4.01 1g1rD1 ASN 39 HB2 -0.02 -0.09 0.02 -0.04 2.88 2.75 1g1rD1 ASN 39 HB3 -0.03 0.29 -0.02 -0.04 2.79 2.99 1g1rD1 ASN 39 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 1g1rD1 ASN 39 HD22 -0.02 0.13 -0.09 -0.04 7.74 7.72 1g1rD1 LYS 40 H -0.23 0.44 -0.77 -0.55 8.42 7.30 1g1rD1 LYS 40 HA -0.09 0.16 0.92 -0.75 4.32 4.56 1g1rD1 LYS 40 HB2 -0.05 -0.10 0.09 -0.04 1.87 1.77 1g1rD1 LYS 40 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 1g1rD1 LYS 40 HG2 -0.08 0.34 0.06 -0.04 1.46 1.75 1g1rD1 LYS 40 HG3 -0.07 -0.08 0.00 -0.04 1.46 1.27 1g1rD1 LYS 40 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.54 1g1rD1 LYS 40 HD3 0.05 -0.09 -0.20 -0.04 1.68 1.40 1g1rD1 LYS 40 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 1g1rD1 LYS 40 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.93 1g1rD1 VAL 41 H -0.36 0.28 0.34 -0.55 8.24 7.95 1g1rD1 VAL 41 HA -0.14 0.13 0.86 -0.75 4.13 4.22 1g1rD1 VAL 41 HB -0.20 -0.05 -0.02 -0.04 2.12 1.80 1g1rD1 VAL 41 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.85 1g1rD1 VAL 41 HG23 -0.81 0.03 0.08 -0.04 0.95 0.22 1g1rD1 LEU 42 H -0.30 0.24 0.21 -0.55 8.37 7.97 1g1rD1 LEU 42 HA -0.39 0.00 0.40 -0.75 4.35 3.61 1g1rD1 LEU 42 HB2 -0.32 0.07 -0.03 -0.04 1.64 1.31 1g1rD1 LEU 42 HB3 -0.31 0.12 -0.00 -0.04 1.64 1.41 1g1rD1 LEU 42 HG -0.39 -0.06 0.03 -0.04 1.64 1.18 1g1rD1 LEU 42 HD13 -0.70 -0.02 -0.11 -0.04 0.93 0.05 1g1rD1 LEU 42 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.47 1g1rD1 PRO 43 HA -0.03 0.20 0.63 -0.51 4.44 4.73 1g1rD1 PRO 43 HB2 -0.20 0.04 0.05 -0.04 2.28 2.12 1g1rD1 PRO 43 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1g1rD1 PRO 43 HG2 0.24 0.02 -0.16 -0.04 2.03 2.08 1g1rD1 PRO 43 HG3 0.61 0.00 -0.02 -0.04 2.03 2.58 1g1rD1 PRO 43 HD2 -0.07 -0.00 0.13 -0.04 3.68 3.70 1g1rD1 PRO 43 HD3 -0.40 0.17 0.10 -0.04 3.65 3.48 1g1rD1 TYR 44 H -0.03 0.11 0.10 -0.55 8.29 7.91 1g1rD1 TYR 44 HA -0.01 0.21 0.61 -0.75 4.56 4.62 1g1rD1 TYR 44 HB2 -0.06 0.07 0.03 -0.04 3.06 3.07 1g1rD1 TYR 44 HB3 -0.13 -0.06 0.10 -0.04 2.98 2.85 1g1rD1 TYR 44 HD2 -0.04 0.09 -0.01 -0.04 7.15 7.15 1g1rD1 TYR 44 HE2 -0.16 -0.01 -0.12 -0.04 6.85 6.53 1g1rD1 TYR 45 H -0.26 0.34 0.10 -0.55 8.29 7.91 1g1rD1 TYR 45 HA -0.59 0.10 0.74 -0.75 4.56 4.06 1g1rD1 TYR 45 HB2 -0.82 0.06 0.01 -0.04 3.06 2.27 1g1rD1 TYR 45 HB3 -0.82 -0.11 0.01 -0.04 2.98 2.01 1g1rD1 TYR 45 HD2 -0.43 -0.04 -0.07 -0.04 7.15 6.56 1g1rD1 TYR 45 HE2 0.21 -0.03 -0.07 -0.04 6.85 6.93 1g1rD1 SER 46 H -0.48 0.19 0.09 -0.55 8.46 7.72 1g1rD1 SER 46 HA -0.46 0.09 0.36 -0.75 4.49 3.73 1g1rD1 SER 46 HB2 -0.15 0.04 0.01 -0.04 3.95 3.81 1g1rD1 SER 46 HB3 -0.20 0.04 0.13 -0.04 3.93 3.85 1g1rD1 SER 47 H -0.18 0.05 -0.17 -0.55 8.46 7.60 1g1rD1 SER 47 HA -0.12 0.08 0.48 -0.75 4.49 4.18 1g1rD1 SER 47 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.85 1g1rD1 SER 47 HB3 -0.04 0.17 0.10 -0.04 3.93 4.12 1g1rD1 TYR 48 H -0.29 0.39 -0.39 -0.55 8.29 7.45 1g1rD1 TYR 48 HA 0.03 0.11 0.37 -0.75 4.56 4.31 1g1rD1 TYR 48 HB2 -0.22 0.38 0.27 -0.04 3.06 3.45 1g1rD1 TYR 48 HB3 -0.10 -0.19 0.32 -0.04 2.98 2.97 1g1rD1 TYR 48 HD2 -0.09 0.01 0.00 -0.04 7.15 7.03 1g1rD1 TYR 48 HE2 0.02 -0.01 -0.20 -0.04 6.85 6.62 1g1rD1 TYR 49 H 0.26 0.29 0.32 -0.55 8.29 8.61 1g1rD1 TYR 49 HA 0.11 0.26 0.77 -0.75 4.56 4.94 1g1rD1 TYR 49 HB2 0.05 -0.04 -0.03 -0.04 3.06 3.00 1g1rD1 TYR 49 HB3 0.13 -0.00 -0.11 -0.04 2.98 2.95 1g1rD1 TYR 49 HD2 0.18 -0.08 -0.27 -0.04 7.15 6.94 1g1rD1 TYR 49 HE2 0.34 0.04 -0.04 -0.04 6.85 7.15 1g1rD1 TRP 50 H 0.43 0.51 0.29 -0.55 7.97 8.65 1g1rD1 TRP 50 HA 0.13 0.17 0.91 -0.75 4.62 5.07 1g1rD1 TRP 50 HB2 0.05 -0.09 0.10 -0.04 3.23 3.25 1g1rD1 TRP 50 HB3 0.10 0.00 -0.01 -0.04 3.23 3.28 1g1rD1 TRP 50 HD1 0.07 0.38 -0.19 -0.04 7.22 7.44 1g1rD1 TRP 50 HE1 0.08 0.10 -0.10 -0.04 10.20 10.23 1g1rD1 TRP 50 HE3 0.41 0.23 -0.12 -0.04 7.59 8.07 1g1rD1 TRP 50 HZ2 0.12 0.00 -0.37 -0.04 7.44 7.15 1g1rD1 TRP 50 HZ3 0.22 -0.07 -0.52 -0.04 7.13 6.73 1g1rD1 TRP 50 HH2 0.13 -0.02 -0.43 -0.04 7.19 6.82 1g1rD1 ILE 51 H 0.36 0.69 0.35 -0.55 8.25 9.10 1g1rD1 ILE 51 HA 0.09 0.12 0.91 -0.75 4.18 4.55 1g1rD1 ILE 51 HB -0.05 0.02 -0.06 -0.04 1.89 1.75 1g1rD1 ILE 51 HG12 -0.14 0.09 -0.10 -0.04 1.49 1.30 1g1rD1 ILE 51 HG13 -0.09 -0.05 -0.26 -0.04 1.21 0.78 1g1rD1 ILE 51 HG23 -0.12 0.01 -0.33 -0.04 0.93 0.45 1g1rD1 ILE 51 HD13 -1.03 -0.01 -0.19 -0.04 0.88 -0.40 1g1rD1 GLY 52 H 0.12 0.23 -0.03 -0.55 8.43 8.20 1g1rD1 GLY 52 HA2 0.30 0.05 0.39 -0.51 4.01 4.24 1g1rD1 GLY 52 HA3 0.18 -0.01 0.40 -0.51 4.01 4.07 1g1rD1 ILE 53 H 0.33 0.54 0.49 -0.55 8.25 9.06 1g1rD1 ILE 53 HA 0.02 0.19 1.07 -0.75 4.18 4.71 1g1rD1 ILE 53 HB -1.57 -0.04 -0.07 -0.04 1.89 0.18 1g1rD1 ILE 53 HG12 0.09 -0.07 -0.14 -0.04 1.49 1.33 1g1rD1 ILE 53 HG13 0.01 0.15 0.22 -0.04 1.21 1.55 1g1rD1 ILE 53 HG23 -0.50 -0.00 -0.04 -0.04 0.93 0.35 1g1rD1 ILE 53 HD13 -1.05 -0.06 -0.15 -0.04 0.88 -0.43 1g1rD1 ARG 54 H 0.10 0.37 0.19 -0.55 8.46 8.57 1g1rD1 ARG 54 HA 0.10 0.28 0.87 -0.75 4.34 4.83 1g1rD1 ARG 54 HB2 -0.07 -0.00 0.00 -0.04 1.90 1.80 1g1rD1 ARG 54 HB3 -0.27 0.05 0.00 -0.04 1.80 1.54 1g1rD1 ARG 54 HG2 0.17 -0.15 -0.65 -0.04 1.67 1.00 1g1rD1 ARG 54 HG3 -0.63 -0.02 -0.11 -0.04 1.67 0.87 1g1rD1 ARG 54 HD2 -0.16 0.42 0.34 -0.04 3.22 3.78 1g1rD1 ARG 54 HD3 -1.23 -0.11 0.06 -0.04 3.22 1.90 1g1rD1 LYS 55 H -0.95 0.17 0.14 -0.55 8.42 7.23 1g1rD1 LYS 55 HA -0.78 -0.07 0.17 -0.75 4.32 2.89 1g1rD1 LYS 55 HB2 -1.86 0.00 0.03 -0.04 1.87 0.00 1g1rD1 LYS 55 HB3 -0.66 0.02 -0.04 -0.04 1.79 1.08 1g1rD1 LYS 55 HG2 -0.41 -0.00 -0.49 -0.04 1.46 0.51 1g1rD1 LYS 55 HG3 -0.76 -0.08 -0.39 -0.04 1.46 0.19 1g1rD1 LYS 55 HD2 -0.47 0.01 -0.13 -0.04 1.69 1.07 1g1rD1 LYS 55 HD3 -0.31 0.04 -0.20 -0.04 1.68 1.16 1g1rD1 LYS 55 HE2 -0.13 0.06 -0.09 -0.04 2.99 2.79 1g1rD1 LYS 55 HE3 -0.18 -0.04 -0.24 -0.04 2.99 2.49 1g1rD1 ASN 56 H -0.25 0.21 -0.03 -0.55 8.53 7.91 1g1rD1 ASN 56 HA -0.12 0.21 0.72 -0.75 4.76 4.82 1g1rD1 ASN 56 HB2 -0.06 0.20 0.16 -0.04 2.88 3.14 1g1rD1 ASN 56 HB3 -0.07 -0.38 0.40 -0.04 2.79 2.70 1g1rD1 ASN 56 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 1g1rD1 ASN 56 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 1g1rD1 ASN 57 H -0.07 0.02 0.25 -0.55 8.53 8.18 1g1rD1 ASN 57 HA -0.07 0.21 0.69 -0.75 4.76 4.83 1g1rD1 ASN 57 HB2 -0.04 0.02 0.09 -0.04 2.88 2.92 1g1rD1 ASN 57 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.74 1g1rD1 ASN 57 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 1g1rD1 ASN 57 HD22 -0.04 0.02 0.09 -0.04 7.74 7.77 1g1rD1 LYS 58 H -0.10 -0.61 0.23 -0.55 8.42 7.39 1g1rD1 LYS 58 HA -0.11 0.11 0.25 -0.75 4.32 3.80 1g1rD1 LYS 58 HB2 -0.03 0.01 -0.43 -0.04 1.87 1.37 1g1rD1 LYS 58 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1g1rD1 LYS 58 HG2 -0.04 0.16 0.20 -0.04 1.46 1.74 1g1rD1 LYS 58 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1g1rD1 LYS 58 HD2 0.00 -0.03 0.09 -0.04 1.69 1.71 1g1rD1 LYS 58 HD3 -0.05 -0.05 0.11 -0.04 1.68 1.65 1g1rD1 LYS 58 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 1g1rD1 LYS 58 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1g1rD1 THR 59 H -0.08 -0.39 0.26 -0.55 8.28 7.52 1g1rD1 THR 59 HA 0.05 0.24 1.06 -0.75 4.39 4.99 1g1rD1 THR 59 HB 0.01 -0.05 0.23 -0.04 4.32 4.47 1g1rD1 THR 59 HG23 0.09 0.13 0.00 -0.04 1.22 1.40 1g1rD1 TRP 60 H 0.28 0.16 0.12 -0.55 7.97 7.99 1g1rD1 TRP 60 HA -0.03 0.03 0.25 -0.75 4.62 4.11 1g1rD1 TRP 60 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.22 1g1rD1 TRP 60 HB3 -0.19 -0.02 0.06 -0.04 3.23 3.04 1g1rD1 TRP 60 HD1 0.18 0.04 0.02 -0.04 7.22 7.42 1g1rD1 TRP 60 HE1 0.26 0.07 -0.03 -0.04 10.20 10.46 1g1rD1 TRP 60 HE3 -0.14 -0.04 -0.21 -0.04 7.59 7.16 1g1rD1 TRP 60 HZ2 0.23 0.03 -0.02 -0.04 7.44 7.64 1g1rD1 TRP 60 HZ3 0.03 0.35 -0.02 -0.04 7.13 7.45 1g1rD1 TRP 60 HH2 0.26 -0.01 -0.07 -0.04 7.19 7.33 1g1rD1 THR 61 H 0.11 0.22 0.15 -0.55 8.28 8.21 1g1rD1 THR 61 HA 0.01 -0.01 0.61 -0.75 4.39 4.24 1g1rD1 THR 61 HB 0.04 0.02 -0.18 -0.04 4.32 4.15 1g1rD1 THR 61 HG23 0.12 0.05 -0.34 -0.04 1.22 1.01 1g1rD1 TRP 62 H 0.24 0.89 0.18 -0.55 7.97 8.73 1g1rD1 TRP 62 HA 0.05 0.27 1.09 -0.75 4.62 5.27 1g1rD1 TRP 62 HB2 0.05 -0.05 0.13 -0.04 3.23 3.32 1g1rD1 TRP 62 HB3 -0.04 -0.06 0.09 -0.04 3.23 3.19 1g1rD1 TRP 62 HD1 0.08 0.04 -0.31 -0.04 7.22 6.99 1g1rD1 TRP 62 HE1 0.09 -0.13 -0.10 -0.04 10.20 10.02 1g1rD1 TRP 62 HE3 -0.14 0.35 0.03 -0.04 7.59 7.78 1g1rD1 TRP 62 HZ2 -0.11 -0.02 -0.17 -0.04 7.44 7.10 1g1rD1 TRP 62 HZ3 -0.41 0.05 -0.25 -0.04 7.13 6.49 1g1rD1 TRP 62 HH2 -1.32 0.05 -0.15 -0.04 7.19 5.73 1g1rD1 VAL 63 H 0.30 0.62 0.23 -0.55 8.24 8.84 1g1rD1 VAL 63 HA 0.19 0.09 0.31 -0.75 4.13 3.97 1g1rD1 VAL 63 HB 0.18 0.05 -0.03 -0.04 2.12 2.28 1g1rD1 VAL 63 HG13 0.40 0.00 -0.11 -0.04 0.97 1.22 1g1rD1 VAL 63 HG23 0.18 0.08 0.22 -0.04 0.95 1.39 1g1rD1 GLY 64 H 0.15 0.13 0.01 -0.55 8.43 8.17 1g1rD1 GLY 64 HA2 0.19 0.16 0.46 -0.51 4.01 4.31 1g1rD1 GLY 64 HA3 0.29 -0.01 0.30 -0.51 4.01 4.08 1g1rD1 THR 65 H 0.12 -0.00 -0.07 -0.55 8.28 7.77 1g1rD1 THR 65 HA 0.19 0.13 0.36 -0.75 4.39 4.32 1g1rD1 THR 65 HB 0.17 0.03 0.07 -0.04 4.32 4.55 1g1rD1 THR 65 HG23 0.19 0.00 0.02 -0.04 1.22 1.39 1g1rD1 LYS 66 H 0.21 0.47 -0.37 -0.55 8.42 8.17 1g1rD1 LYS 66 HA 0.15 0.07 0.30 -0.75 4.32 4.08 1g1rD1 LYS 66 HB2 0.12 0.08 -0.35 -0.04 1.87 1.68 1g1rD1 LYS 66 HB3 0.11 0.09 0.26 -0.04 1.79 2.21 1g1rD1 LYS 66 HG2 0.08 -0.04 0.04 -0.04 1.46 1.50 1g1rD1 LYS 66 HG3 0.09 -0.08 0.14 -0.04 1.46 1.57 1g1rD1 LYS 66 HD2 0.09 0.02 0.06 -0.04 1.69 1.82 1g1rD1 LYS 66 HD3 0.09 0.08 0.02 -0.04 1.68 1.83 1g1rD1 LYS 66 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1g1rD1 LYS 66 HE3 0.06 -0.06 0.03 -0.04 2.99 2.98 1g1rD1 LYS 67 H 0.23 -0.08 -0.68 -0.55 8.42 7.33 1g1rD1 LYS 67 HA 0.16 0.13 0.50 -0.75 4.32 4.36 1g1rD1 LYS 67 HB2 0.31 -0.11 -0.06 -0.04 1.87 1.97 1g1rD1 LYS 67 HB3 0.23 0.05 -0.03 -0.04 1.79 2.00 1g1rD1 LYS 67 HG2 0.13 0.04 -0.01 -0.04 1.46 1.58 1g1rD1 LYS 67 HG3 0.16 0.13 -0.07 -0.04 1.46 1.63 1g1rD1 LYS 67 HD2 0.13 -0.07 -0.04 -0.04 1.69 1.68 1g1rD1 LYS 67 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.74 1g1rD1 LYS 67 HE2 0.11 0.02 0.02 -0.04 2.99 3.10 1g1rD1 LYS 67 HE3 0.06 -0.04 0.01 -0.04 2.99 2.99 1g1rD1 ALA 68 H 0.16 0.15 0.16 -0.55 8.40 8.33 1g1rD1 ALA 68 HA 0.12 0.11 0.72 -0.75 4.34 4.54 1g1rD1 ALA 68 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1g1rD1 LEU 69 H 0.07 0.09 -0.23 -0.55 8.37 7.76 1g1rD1 LEU 69 HA 0.26 -0.00 0.21 -0.75 4.35 4.07 1g1rD1 LEU 69 HB2 -0.03 -0.05 -0.04 -0.04 1.64 1.47 1g1rD1 LEU 69 HB3 0.17 -0.00 -0.06 -0.04 1.64 1.71 1g1rD1 LEU 69 HG 0.14 0.11 -0.16 -0.04 1.64 1.69 1g1rD1 LEU 69 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 1g1rD1 LEU 69 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1g1rD1 THR 70 H 0.31 0.05 0.15 -0.55 8.28 8.24 1g1rD1 THR 70 HA 0.14 0.33 0.96 -0.75 4.39 5.07 1g1rD1 THR 70 HB 0.12 -0.05 0.18 -0.04 4.32 4.53 1g1rD1 THR 70 HG23 0.18 0.06 -0.09 -0.04 1.22 1.33 1g1rD1 ASN 71 H 0.08 0.22 0.16 -0.55 8.53 8.44 1g1rD1 ASN 71 HA 0.04 0.13 0.41 -0.75 4.76 4.58 1g1rD1 ASN 71 HB2 0.05 -0.04 0.14 -0.04 2.88 2.99 1g1rD1 ASN 71 HB3 0.03 0.07 0.01 -0.04 2.79 2.86 1g1rD1 ASN 71 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 1g1rD1 ASN 71 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 1g1rD1 GLU 72 H 0.07 0.01 -0.17 -0.55 8.60 7.96 1g1rD1 GLU 72 HA 0.03 0.12 0.38 -0.75 4.29 4.07 1g1rD1 GLU 72 HB2 0.08 -0.06 0.09 -0.04 2.09 2.15 1g1rD1 GLU 72 HB3 0.06 0.09 -0.03 -0.04 1.99 2.07 1g1rD1 GLU 72 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1g1rD1 GLU 72 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 1g1rD1 ALA 73 H 0.17 -0.02 -0.29 -0.55 8.40 7.71 1g1rD1 ALA 73 HA 0.22 -0.04 0.18 -0.75 4.34 3.94 1g1rD1 ALA 73 HB3 0.49 -0.04 -0.16 -0.04 1.41 1.66 1g1rD1 GLU 74 H 0.10 0.61 -0.12 -0.55 8.60 8.64 1g1rD1 GLU 74 HA -0.50 -0.13 0.26 -0.75 4.29 3.17 1g1rD1 GLU 74 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 1g1rD1 GLU 74 HB3 -0.08 0.12 0.12 -0.04 1.99 2.11 1g1rD1 GLU 74 HG2 -0.21 -0.06 -0.06 -0.04 2.34 1.96 1g1rD1 GLU 74 HG3 0.04 0.00 -0.06 -0.04 2.34 2.27 1g1rD1 ASN 75 H -3.01 0.04 0.04 -0.55 8.53 5.06 1g1rD1 ASN 75 HA -0.59 0.15 0.70 -0.75 4.76 4.26 1g1rD1 ASN 75 HB2 -0.48 0.08 -0.13 -0.04 2.88 2.31 1g1rD1 ASN 75 HB3 -1.14 -0.09 0.18 -0.04 2.79 1.71 1g1rD1 ASN 75 HD21 -0.14 0.16 0.21 -0.04 7.03 7.21 1g1rD1 ASN 75 HD22 -0.25 -0.16 0.27 -0.04 7.74 7.56 1g1rD1 TRP 76 H -0.44 0.11 -0.09 -0.55 7.97 7.00 1g1rD1 TRP 76 HA -0.23 0.01 0.45 -0.75 4.62 4.08 1g1rD1 TRP 76 HB2 -0.21 0.04 0.08 -0.04 3.23 3.10 1g1rD1 TRP 76 HB3 -0.13 -0.19 0.26 -0.04 3.23 3.12 1g1rD1 TRP 76 HD1 -0.17 0.02 -0.04 -0.04 7.22 7.00 1g1rD1 TRP 76 HE1 -0.23 -0.02 -0.04 -0.04 10.20 9.86 1g1rD1 TRP 76 HE3 0.04 0.38 -0.27 -0.04 7.59 7.70 1g1rD1 TRP 76 HZ2 -1.56 -0.03 -0.06 -0.04 7.44 5.75 1g1rD1 TRP 76 HZ3 -0.01 -0.10 -0.34 -0.04 7.13 6.64 1g1rD1 TRP 76 HH2 -0.87 0.01 -0.12 -0.04 7.19 6.17 1g1rD1 ALA 77 H 0.23 0.32 0.21 -0.55 8.40 8.61 1g1rD1 ALA 77 HA -0.07 0.10 0.56 -0.75 4.34 4.17 1g1rD1 ALA 77 HB3 -0.10 0.02 -0.05 -0.04 1.41 1.24 1g1rD1 ASP 78 H -0.07 0.15 0.10 -0.55 8.40 8.04 1g1rD1 ASP 78 HA -0.05 0.01 0.39 -0.75 4.63 4.23 1g1rD1 ASP 78 HB2 -0.05 0.01 0.10 -0.04 2.71 2.72 1g1rD1 ASP 78 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72 1g1rD1 ASN 79 H -0.06 0.11 0.19 -0.55 8.53 8.22 1g1rD1 ASN 79 HA -0.07 -0.01 0.38 -0.75 4.76 4.31 1g1rD1 ASN 79 HB2 -0.05 0.32 0.40 -0.04 2.88 3.51 1g1rD1 ASN 79 HB3 -0.05 -0.05 0.08 -0.04 2.79 2.73 1g1rD1 ASN 79 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.84 1g1rD1 ASN 79 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.63 1g1rD1 GLU 80 H -0.11 0.64 -0.33 -0.55 8.60 8.25 1g1rD1 GLU 80 HA -0.27 0.02 0.51 -0.75 4.29 3.79 1g1rD1 GLU 80 HB2 -0.10 -0.12 0.19 -0.04 2.09 2.02 1g1rD1 GLU 80 HB3 -0.35 -0.15 0.13 -0.04 1.99 1.59 1g1rD1 GLU 80 HG2 -0.05 0.18 -0.13 -0.04 2.34 2.30 1g1rD1 GLU 80 HG3 0.07 0.06 0.06 -0.04 2.34 2.49 1g1rD1 PRO 81 HA -0.47 -0.05 0.42 -0.51 4.44 3.83 1g1rD1 PRO 81 HB2 -0.13 0.06 0.03 -0.04 2.28 2.20 1g1rD1 PRO 81 HB3 -0.81 -0.03 0.09 -0.04 2.02 1.23 1g1rD1 PRO 81 HG2 -0.18 0.08 -0.01 -0.04 2.03 1.88 1g1rD1 PRO 81 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1g1rD1 PRO 81 HD2 -0.54 0.15 0.45 -0.04 3.68 3.70 1g1rD1 PRO 81 HD3 -1.92 0.00 0.04 -0.04 3.65 1.73 1g1rD1 ASN 82 H -0.08 0.02 0.15 -0.55 8.53 8.07 1g1rD1 ASN 82 HA -0.06 0.18 0.69 -0.75 4.76 4.82 1g1rD1 ASN 82 HB2 -0.03 -0.03 -0.01 -0.04 2.88 2.77 1g1rD1 ASN 82 HB3 -0.06 0.24 -0.11 -0.04 2.79 2.81 1g1rD1 ASN 82 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1g1rD1 ASN 82 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1g1rD1 ASN 83 H 0.01 0.08 0.17 -0.55 8.53 8.25 1g1rD1 ASN 83 HA 0.02 -0.03 0.43 -0.75 4.76 4.42 1g1rD1 ASN 83 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 1g1rD1 ASN 83 HB3 0.06 -0.06 0.05 -0.04 2.79 2.80 1g1rD1 ASN 83 HD21 0.05 0.04 0.07 -0.04 7.03 7.14 1g1rD1 ASN 83 HD22 0.03 -0.02 0.07 -0.04 7.74 7.78 1g1rD1 LYS 84 H 0.00 0.07 0.22 -0.55 8.42 8.16 1g1rD1 LYS 84 HA -0.00 0.22 0.76 -0.75 4.32 4.55 1g1rD1 LYS 84 HB2 -0.01 0.14 0.08 -0.04 1.87 2.04 1g1rD1 LYS 84 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1g1rD1 LYS 84 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1g1rD1 LYS 84 HG3 -0.02 -0.04 0.17 -0.04 1.46 1.54 1g1rD1 LYS 84 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1g1rD1 LYS 84 HD3 -0.02 0.03 0.00 -0.04 1.68 1.66 1g1rD1 LYS 84 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1g1rD1 LYS 84 HE3 -0.01 0.08 0.01 -0.04 2.99 3.02 1g1rD1 ARG 85 H 0.01 0.02 -0.10 -0.55 8.46 7.84 1g1rD1 ARG 85 HA -0.01 0.12 0.64 -0.75 4.34 4.34 1g1rD1 ARG 85 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 1g1rD1 ARG 85 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1g1rD1 ARG 85 HG2 -0.01 0.09 -0.05 -0.04 1.67 1.66 1g1rD1 ARG 85 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1g1rD1 ARG 85 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1g1rD1 ARG 85 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 1g1rD1 ASN 86 H -0.01 0.14 0.15 -0.55 8.53 8.27 1g1rD1 ASN 86 HA -0.03 0.00 0.35 -0.75 4.76 4.32 1g1rD1 ASN 86 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 1g1rD1 ASN 86 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 1g1rD1 ASN 86 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1g1rD1 ASN 86 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1g1rD1 ASN 87 H -0.05 0.11 0.20 -0.55 8.53 8.24 1g1rD1 ASN 87 HA -0.08 0.01 0.38 -0.75 4.76 4.31 1g1rD1 ASN 87 HB2 0.03 0.10 -0.43 -0.04 2.88 2.55 1g1rD1 ASN 87 HB3 0.13 -0.01 0.28 -0.04 2.79 3.16 1g1rD1 ASN 87 HD21 -0.07 0.02 0.01 -0.04 7.03 6.95 1g1rD1 ASN 87 HD22 -0.06 -0.00 -0.00 -0.04 7.74 7.63 1g1rD1 GLU 88 H 0.02 0.28 -0.04 -0.55 8.60 8.32 1g1rD1 GLU 88 HA 0.17 0.17 0.98 -0.75 4.29 4.85 1g1rD1 GLU 88 HB2 0.07 0.12 -0.06 -0.04 2.09 2.19 1g1rD1 GLU 88 HB3 0.13 -0.06 0.01 -0.04 1.99 2.03 1g1rD1 GLU 88 HG2 0.27 -0.07 -0.15 -0.04 2.34 2.34 1g1rD1 GLU 88 HG3 0.09 0.21 -0.31 -0.04 2.34 2.30 1g1rD1 ASP 89 H -0.02 0.05 -0.12 -0.55 8.40 7.76 1g1rD1 ASP 89 HA 0.26 0.22 0.79 -0.75 4.63 5.15 1g1rD1 ASP 89 HB2 -0.36 -0.17 0.23 -0.04 2.71 2.37 1g1rD1 ASP 89 HB3 -0.18 0.09 0.01 -0.04 2.70 2.58 1g1rD1 CYS 90 H 0.14 0.15 -0.13 -0.55 8.50 8.12 1g1rD1 CYS 90 HA -0.02 0.21 0.82 -0.75 4.58 4.84 1g1rD1 CYS 90 HB2 0.30 0.04 0.13 -0.04 2.97 3.40 1g1rD1 CYS 90 HB3 0.12 0.05 0.05 -0.04 2.97 3.15 1g1rD1 VAL 91 H 0.48 0.30 0.31 -0.55 8.24 8.77 1g1rD1 VAL 91 HA 0.32 0.26 1.24 -0.75 4.13 5.19 1g1rD1 VAL 91 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 1g1rD1 VAL 91 HG13 0.11 0.03 -0.20 -0.04 0.97 0.87 1g1rD1 VAL 91 HG23 0.15 0.02 -0.19 -0.04 0.95 0.88 1g1rD1 GLU 92 H 0.05 0.88 0.49 -0.55 8.60 9.47 1g1rD1 GLU 92 HA -0.15 0.14 1.06 -0.75 4.29 4.59 1g1rD1 GLU 92 HB2 -0.41 0.12 0.11 -0.04 2.09 1.87 1g1rD1 GLU 92 HB3 -0.70 -0.07 -0.03 -0.04 1.99 1.16 1g1rD1 GLU 92 HG2 -0.17 0.00 -0.03 -0.04 2.34 2.11 1g1rD1 GLU 92 HG3 -0.16 -0.14 -0.09 -0.04 2.34 1.91 1g1rD1 ILE 93 H -0.08 0.66 0.33 -0.55 8.25 8.61 1g1rD1 ILE 93 HA 0.15 0.44 1.19 -0.75 4.18 5.21 1g1rD1 ILE 93 HB -0.08 -0.04 -0.25 -0.04 1.89 1.48 1g1rD1 ILE 93 HG12 0.09 -0.09 -0.44 -0.04 1.49 1.01 1g1rD1 ILE 93 HG13 0.36 0.18 -0.30 -0.04 1.21 1.40 1g1rD1 ILE 93 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1g1rD1 ILE 93 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.71 1g1rD1 TYR 94 H 0.33 0.82 0.31 -0.55 8.29 9.19 1g1rD1 TYR 94 HA -1.13 0.12 0.43 -0.75 4.56 3.22 1g1rD1 TYR 94 HB2 -0.10 -0.19 0.39 -0.04 3.06 3.13 1g1rD1 TYR 94 HB3 -0.10 -0.05 0.16 -0.04 2.98 2.95 1g1rD1 TYR 94 HD2 -0.05 0.20 -0.02 -0.04 7.15 7.24 1g1rD1 TYR 94 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.63 1g1rD1 ILE 95 H 0.27 0.46 0.36 -0.55 8.25 8.79 1g1rD1 ILE 95 HA 0.09 -0.01 0.51 -0.75 4.18 4.02 1g1rD1 ILE 95 HB 0.29 0.00 0.10 -0.04 1.89 2.25 1g1rD1 ILE 95 HG12 0.03 0.15 0.06 -0.04 1.49 1.69 1g1rD1 ILE 95 HG13 -0.53 -0.01 -0.10 -0.04 1.21 0.53 1g1rD1 ILE 95 HG23 -0.10 0.01 -0.26 -0.04 0.93 0.54 1g1rD1 ILE 95 HD13 -0.07 -0.05 -0.28 -0.04 0.88 0.44 1g1rD1 LYS 96 H 0.08 0.17 0.24 -0.55 8.42 8.36 1g1rD1 LYS 96 HA 0.01 0.11 0.28 -0.75 4.32 3.96 1g1rD1 LYS 96 HB2 0.21 0.13 -0.26 -0.04 1.87 1.91 1g1rD1 LYS 96 HB3 -0.14 -0.06 0.16 -0.04 1.79 1.70 1g1rD1 LYS 96 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 1g1rD1 LYS 96 HG3 0.02 0.10 -0.16 -0.04 1.46 1.37 1g1rD1 LYS 96 HD2 0.07 -0.01 -0.61 -0.04 1.69 1.10 1g1rD1 LYS 96 HD3 0.05 -0.13 -0.10 -0.04 1.68 1.46 1g1rD1 LYS 96 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.81 1g1rD1 LYS 96 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1g1rD1 SER 97 H 0.19 0.14 -0.22 -0.55 8.46 8.02 1g1rD1 SER 97 HA 0.32 0.11 0.26 -0.75 4.49 4.42 1g1rD1 SER 97 HB2 0.46 -0.03 -0.06 -0.04 3.95 4.27 1g1rD1 SER 97 HB3 0.16 0.03 -0.72 -0.04 3.93 3.36 1g1rD1 PRO 98 HA -0.05 0.12 0.36 -0.51 4.44 4.36 1g1rD1 PRO 98 HB2 -0.01 0.01 0.00 -0.04 2.28 2.25 1g1rD1 PRO 98 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1g1rD1 PRO 98 HG2 0.07 -0.08 0.06 -0.04 2.03 2.04 1g1rD1 PRO 98 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 1g1rD1 PRO 98 HD2 0.21 0.01 0.15 -0.04 3.68 4.02 1g1rD1 PRO 98 HD3 -0.05 0.22 0.19 -0.04 3.65 3.96 1g1rD1 SER 99 H 0.07 -0.02 -0.32 -0.55 8.46 7.65 1g1rD1 SER 99 HA 0.00 0.17 0.62 -0.75 4.49 4.52 1g1rD1 SER 99 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 1g1rD1 SER 99 HB3 0.03 -0.00 0.02 -0.04 3.93 3.93 1g1rD1 ALA 100 H -0.02 0.01 -0.08 -0.55 8.40 7.76 1g1rD1 ALA 100 HA -0.05 0.28 0.81 -0.75 4.34 4.63 1g1rD1 ALA 100 HB3 -0.18 -0.01 0.05 -0.04 1.41 1.23 1g1rD1 PRO 101 HA 0.09 -0.16 0.62 -0.51 4.44 4.48 1g1rD1 PRO 101 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1g1rD1 PRO 101 HB3 0.02 0.17 0.01 -0.04 2.02 2.17 1g1rD1 PRO 101 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1g1rD1 PRO 101 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1g1rD1 PRO 101 HD2 -0.02 0.09 0.12 -0.04 3.68 3.83 1g1rD1 PRO 101 HD3 -0.00 0.33 -0.36 -0.04 3.65 3.57 1g1rD1 GLY 102 H 0.11 0.77 0.42 -0.55 8.43 9.18 1g1rD1 GLY 102 HA2 0.09 -0.09 0.18 -0.51 4.01 3.67 1g1rD1 GLY 102 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1g1rD1 LYS 103 H 0.16 0.03 0.21 -0.55 8.42 8.26 1g1rD1 LYS 103 HA -0.06 0.40 1.09 -0.75 4.32 5.00 1g1rD1 LYS 103 HB2 -0.25 -0.12 0.05 -0.04 1.87 1.51 1g1rD1 LYS 103 HB3 -0.10 0.19 0.11 -0.04 1.79 1.95 1g1rD1 LYS 103 HG2 -0.15 -0.20 0.02 -0.04 1.46 1.10 1g1rD1 LYS 103 HG3 -0.14 0.12 -0.04 -0.04 1.46 1.36 1g1rD1 LYS 103 HD2 -0.04 -0.18 -1.34 -0.04 1.69 0.08 1g1rD1 LYS 103 HD3 -0.11 0.26 -0.45 -0.04 1.68 1.34 1g1rD1 LYS 103 HE2 -0.07 0.02 -0.18 -0.04 2.99 2.72 1g1rD1 LYS 103 HE3 -0.05 0.06 -0.32 -0.04 2.99 2.65 1g1rD1 TRP 104 H -0.04 0.57 0.42 -0.55 7.97 8.37 1g1rD1 TRP 104 HA 0.07 0.37 1.12 -0.75 4.62 5.42 1g1rD1 TRP 104 HB2 -0.48 -0.14 -0.06 -0.04 3.23 2.50 1g1rD1 TRP 104 HB3 -0.31 -0.02 -0.03 -0.04 3.23 2.83 1g1rD1 TRP 104 HD1 -0.04 -0.09 -0.70 -0.04 7.22 6.34 1g1rD1 TRP 104 HE1 -0.04 -0.03 -0.13 -0.04 10.20 9.96 1g1rD1 TRP 104 HE3 -1.63 0.01 -0.16 -0.04 7.59 5.77 1g1rD1 TRP 104 HZ2 0.08 -0.05 -0.12 -0.04 7.44 7.31 1g1rD1 TRP 104 HZ3 -0.63 -0.03 -0.16 -0.04 7.13 6.27 1g1rD1 TRP 104 HH2 0.27 -0.14 -0.60 -0.04 7.19 6.68 1g1rD1 ASN 105 H 0.33 0.68 0.36 -0.55 8.53 9.35 1g1rD1 ASN 105 HA 0.43 0.06 0.76 -0.75 4.76 5.26 1g1rD1 ASN 105 HB2 0.52 0.06 -0.16 -0.04 2.88 3.26 1g1rD1 ASN 105 HB3 0.31 -0.00 -0.04 -0.04 2.79 3.01 1g1rD1 ASN 105 HD21 0.10 0.01 -0.17 -0.04 7.03 6.93 1g1rD1 ASN 105 HD22 0.01 -0.02 -0.17 -0.04 7.74 7.52 1g1rD1 ASP 106 H 0.23 0.11 0.17 -0.55 8.40 8.35 1g1rD1 ASP 106 HA 0.34 0.22 0.74 -0.75 4.63 5.17 1g1rD1 ASP 106 HB2 0.33 0.25 0.05 -0.04 2.71 3.31 1g1rD1 ASP 106 HB3 0.36 -0.07 0.06 -0.04 2.70 3.01 1g1rD1 GLU 107 H 0.26 0.66 0.33 -0.55 8.60 9.31 1g1rD1 GLU 107 HA 0.15 0.14 0.85 -0.75 4.29 4.68 1g1rD1 GLU 107 HB2 -0.03 0.03 -0.13 -0.04 2.09 1.92 1g1rD1 GLU 107 HB3 0.10 0.01 -0.12 -0.04 1.99 1.95 1g1rD1 GLU 107 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 1g1rD1 GLU 107 HG3 0.13 -0.21 0.17 -0.04 2.34 2.39 1g1rD1 HIS 108 H 0.27 0.15 0.17 -0.55 8.41 8.45 1g1rD1 HIS 108 HA 0.12 0.15 0.66 -0.75 4.63 4.81 1g1rD1 HIS 108 HB2 0.09 0.05 0.16 -0.04 3.26 3.52 1g1rD1 HIS 108 HB3 0.12 -0.02 0.25 -0.04 3.20 3.51 1g1rD1 HIS 108 HD2 0.08 0.03 -0.00 -0.04 6.97 7.03 1g1rD1 HIS 108 HE1 0.03 0.06 -0.01 -0.04 7.75 7.78 1g1rD1 CYS 109 H 0.10 0.67 0.55 -0.55 8.50 9.27 1g1rD1 CYS 109 HA 0.12 0.00 0.31 -0.75 4.58 4.26 1g1rD1 CYS 109 HB2 -0.12 0.07 0.21 -0.04 2.97 3.08 1g1rD1 CYS 109 HB3 -0.16 -0.09 0.18 -0.04 2.97 2.85 1g1rD1 LEU 110 H -0.59 0.12 -0.54 -0.55 8.37 6.82 1g1rD1 LEU 110 HA -0.05 0.07 1.02 -0.75 4.35 4.64 1g1rD1 LEU 110 HB2 -0.34 0.00 0.03 -0.04 1.64 1.29 1g1rD1 LEU 110 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 1g1rD1 LEU 110 HG -0.19 -0.06 -0.13 -0.04 1.64 1.22 1g1rD1 LEU 110 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1g1rD1 LEU 110 HD23 -0.02 0.00 0.03 -0.04 0.89 0.87 1g1rD1 LYS 111 H 0.18 0.67 0.18 -0.55 8.42 8.90 1g1rD1 LYS 111 HA 0.16 0.03 0.35 -0.75 4.32 4.10 1g1rD1 LYS 111 HB2 0.37 0.07 0.04 -0.04 1.87 2.31 1g1rD1 LYS 111 HB3 0.21 0.07 0.03 -0.04 1.79 2.06 1g1rD1 LYS 111 HG2 0.20 -0.05 0.12 -0.04 1.46 1.69 1g1rD1 LYS 111 HG3 0.14 -0.04 0.08 -0.04 1.46 1.59 1g1rD1 LYS 111 HD2 0.08 0.03 0.11 -0.04 1.69 1.87 1g1rD1 LYS 111 HD3 0.11 0.00 0.07 -0.04 1.68 1.83 1g1rD1 LYS 111 HE2 0.07 0.03 0.04 -0.04 2.99 3.09 1g1rD1 LYS 111 HE3 0.06 0.02 0.04 -0.04 2.99 3.06 1g1rD1 LYS 112 H 0.14 0.19 0.12 -0.55 8.42 8.31 1g1rD1 LYS 112 HA 0.26 0.23 0.59 -0.75 4.32 4.64 1g1rD1 LYS 112 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 1g1rD1 LYS 112 HB3 -0.02 -0.04 -0.19 -0.04 1.79 1.50 1g1rD1 LYS 112 HG2 0.05 -0.00 -0.24 -0.04 1.46 1.22 1g1rD1 LYS 112 HG3 0.05 0.01 -0.25 -0.04 1.46 1.23 1g1rD1 LYS 112 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1g1rD1 LYS 112 HD3 -0.11 0.03 -0.13 -0.04 1.68 1.43 1g1rD1 LYS 112 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1g1rD1 LYS 112 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1g1rD1 LYS 113 H 0.37 0.56 0.15 -0.55 8.42 8.95 1g1rD1 LYS 113 HA 0.01 0.05 0.37 -0.75 4.32 3.98 1g1rD1 LYS 113 HB2 -1.10 -0.07 -0.23 -0.04 1.87 0.43 1g1rD1 LYS 113 HB3 -0.34 0.05 -0.36 -0.04 1.79 1.09 1g1rD1 LYS 113 HG2 -0.25 0.30 0.00 -0.04 1.46 1.47 1g1rD1 LYS 113 HG3 -0.12 -0.23 -1.04 -0.04 1.46 0.02 1g1rD1 LYS 113 HD2 -3.09 -0.10 -0.29 -0.04 1.69 -1.83 1g1rD1 LYS 113 HD3 -1.13 0.03 -0.20 -0.04 1.68 0.35 1g1rD1 LYS 113 HE2 -0.34 -0.11 -0.15 -0.04 2.99 2.35 1g1rD1 LYS 113 HE3 -0.64 -0.06 -0.13 -0.04 2.99 2.11 1g1rD1 HIS 114 H 0.20 0.36 0.14 -0.55 8.41 8.56 1g1rD1 HIS 114 HA -0.16 0.11 0.57 -0.75 4.63 4.40 1g1rD1 HIS 114 HB2 -0.80 0.07 0.19 -0.04 3.26 2.68 1g1rD1 HIS 114 HB3 -0.34 -0.12 0.21 -0.04 3.20 2.92 1g1rD1 HIS 114 HD2 -0.84 -0.04 0.02 -0.04 6.97 6.06 1g1rD1 HIS 114 HE1 -0.53 -0.15 -0.09 -0.04 7.75 6.93 1g1rD1 ALA 115 H 0.10 0.12 0.29 -0.55 8.40 8.36 1g1rD1 ALA 115 HA 0.32 0.12 0.93 -0.75 4.34 4.95 1g1rD1 ALA 115 HB3 0.13 0.00 -0.04 -0.04 1.41 1.47 1g1rD1 LEU 116 H 0.24 0.34 0.21 -0.55 8.37 8.61 1g1rD1 LEU 116 HA 0.24 0.18 1.02 -0.75 4.35 5.04 1g1rD1 LEU 116 HB2 0.14 0.03 0.06 -0.04 1.64 1.83 1g1rD1 LEU 116 HB3 0.03 -0.08 0.30 -0.04 1.64 1.85 1g1rD1 LEU 116 HG -0.13 0.01 -0.09 -0.04 1.64 1.39 1g1rD1 LEU 116 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.74 1g1rD1 LEU 116 HD23 -0.28 -0.02 -0.09 -0.04 0.89 0.45 1g1rD1 CYS 117 H 0.18 0.83 0.38 -0.55 8.50 9.34 1g1rD1 CYS 117 HA 0.13 0.16 1.05 -0.75 4.58 5.17 1g1rD1 CYS 117 HB2 -0.06 0.04 0.11 -0.04 2.97 3.02 1g1rD1 CYS 117 HB3 0.10 -0.01 0.15 -0.04 2.97 3.16 1g1rD1 TYR 118 H 0.15 0.44 0.22 -0.55 8.29 8.54 1g1rD1 TYR 118 HA -0.27 0.39 0.81 -0.75 4.56 4.74 1g1rD1 TYR 118 HB2 -0.82 0.04 -0.12 -0.04 3.06 2.12 1g1rD1 TYR 118 HB3 -0.41 -0.11 -0.34 -0.04 2.98 2.08 1g1rD1 TYR 118 HD2 -0.28 0.05 -0.42 -0.04 7.15 6.46 1g1rD1 TYR 118 HE2 0.14 -0.00 -0.15 -0.04 6.85 6.81 1g1rD1 THR 119 H -0.13 0.55 0.30 -0.55 8.28 8.46 1g1rD1 THR 119 HA -0.21 0.07 0.93 -0.75 4.39 4.42 1g1rD1 THR 119 HB 0.06 -0.04 0.10 -0.04 4.32 4.40 1g1rD1 THR 119 HG23 0.03 0.04 -0.02 -0.04 1.22 1.24 1g1rD1 ALA 120 H -0.32 0.17 0.07 -0.55 8.40 7.77 1g1rD1 ALA 120 HA 0.24 -0.03 0.44 -0.75 4.34 4.24 1g1rD1 ALA 120 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1g1rD1 SER 121 H 0.06 0.15 0.26 -0.55 8.46 8.38 1g1rD1 SER 121 HA -0.08 0.13 0.56 -0.75 4.49 4.34 1g1rD1 SER 121 HB2 -0.11 0.10 0.19 -0.04 3.95 4.09 1g1rD1 SER 121 HB3 -0.14 -0.10 0.01 -0.04 3.93 3.66 1g1rD1 CYS 122 H -0.11 -0.01 -0.09 -0.55 8.50 7.75 1g1rD1 CYS 122 HA -0.44 0.01 0.46 -0.75 4.58 3.85 1g1rD1 CYS 122 HB2 -0.06 -0.04 0.12 -0.04 2.97 2.95 1g1rD1 CYS 122 HB3 -0.10 0.11 -0.03 -0.04 2.97 2.91 1g1rD1 GLN 123 H -0.23 0.11 0.06 -0.55 8.47 7.86 1g1rD1 GLN 123 HA -0.07 0.20 0.54 -0.75 4.36 4.27 1g1rD1 GLN 123 HB2 -0.10 -0.21 0.19 -0.04 2.15 1.99 1g1rD1 GLN 123 HB3 -0.06 0.01 0.14 -0.04 2.02 2.07 1g1rD1 GLN 123 HG2 -0.15 0.23 -0.04 -0.04 2.40 2.40 1g1rD1 GLN 123 HG3 -0.08 -0.03 0.01 -0.04 2.39 2.24 1g1rD1 GLN 123 HE21 -0.05 0.02 -0.08 -0.04 6.97 6.82 1g1rD1 GLN 123 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.52 1g1rD1 ASP 124 H -0.06 0.00 0.12 -0.55 8.40 7.91 1g1rD1 ASP 124 HA -0.04 0.33 0.95 -0.75 4.63 5.12 1g1rD1 ASP 124 HB2 -0.03 0.10 0.02 -0.04 2.71 2.77 1g1rD1 ASP 124 HB3 -0.03 -0.06 0.11 -0.04 2.70 2.68 1g1rD1 MET 125 H -0.04 0.10 0.14 -0.55 8.47 8.12 1g1rD1 MET 125 HA -0.04 0.12 0.27 -0.75 4.52 4.11 1g1rD1 MET 125 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1g1rD1 MET 125 HB3 -0.03 0.01 -0.03 -0.04 2.03 1.94 1g1rD1 MET 125 HG2 -0.03 0.03 0.04 -0.04 2.63 2.63 1g1rD1 MET 125 HG3 -0.03 0.01 0.03 -0.04 2.56 2.53 1g1rD1 MET 125 HE3 -0.04 0.03 -0.06 -0.04 2.10 1.98 1g1rD1 SER 126 H -0.06 -0.12 -1.25 -0.55 8.46 6.48 1g1rD1 SER 126 HA 0.05 0.01 0.37 -0.75 4.49 4.17 1g1rD1 SER 126 HB2 -0.09 0.12 -0.19 -0.04 3.95 3.74 1g1rD1 SER 126 HB3 -0.10 0.04 -0.08 -0.04 3.93 3.75 1g1rD1 CYS 127 H 0.08 0.09 0.08 -0.55 8.50 8.21 1g1rD1 CYS 127 HA -0.06 -0.06 0.00 -0.75 4.58 3.71 1g1rD1 CYS 127 HB2 -0.09 0.29 -0.27 -0.04 2.97 2.86 1g1rD1 CYS 127 HB3 -0.15 -0.01 -0.33 -0.04 2.97 2.44 1g1rD1 SER 128 H -0.05 0.11 -0.31 -0.55 8.46 7.66 1g1rD1 SER 128 HA -0.07 0.01 0.20 -0.75 4.49 3.88 1g1rD1 SER 128 HB2 -0.11 0.31 -0.36 -0.04 3.95 3.75 1g1rD1 SER 128 HB3 -0.08 -0.03 0.16 -0.04 3.93 3.93 1g1rD1 LYS 129 H -0.09 0.34 -0.60 -0.55 8.42 7.52 1g1rD1 LYS 129 HA -0.09 0.04 0.24 -0.75 4.32 3.75 1g1rD1 LYS 129 HB2 -0.06 0.06 -0.32 -0.04 1.87 1.51 1g1rD1 LYS 129 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.83 1g1rD1 LYS 129 HG2 -0.03 0.03 -0.02 -0.04 1.46 1.40 1g1rD1 LYS 129 HG3 -0.04 -0.07 -0.20 -0.04 1.46 1.11 1g1rD1 LYS 129 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1g1rD1 LYS 129 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1g1rD1 LYS 129 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1g1rD1 LYS 129 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.80 1g1rD1 GLN 130 H -0.25 0.78 -0.70 -0.55 8.47 7.74 1g1rD1 GLN 130 HA -0.43 0.06 0.92 -0.75 4.36 4.15 1g1rD1 GLN 130 HB2 -0.38 0.20 0.15 -0.04 2.15 2.08 1g1rD1 GLN 130 HB3 -1.44 -0.13 0.16 -0.04 2.02 0.57 1g1rD1 GLN 130 HG2 -0.40 -0.13 -0.05 -0.04 2.40 1.78 1g1rD1 GLN 130 HG3 -0.21 0.52 -0.05 -0.04 2.39 2.62 1g1rD1 GLN 130 HE21 0.15 -0.08 -0.00 -0.04 6.97 7.00 1g1rD1 GLN 130 HE22 0.05 -0.06 -0.01 -0.04 7.69 7.63 1g1rD1 GLY 131 H -0.93 0.26 -0.13 -0.55 8.43 7.08 1g1rD1 GLY 131 HA2 -1.53 -0.20 0.46 -0.51 4.01 2.23 1g1rD1 GLY 131 HA3 -0.49 0.14 0.65 -0.51 4.01 3.80 1g1rD1 GLU 132 H -0.20 0.46 0.29 -0.55 8.60 8.61 1g1rD1 GLU 132 HA -0.08 0.19 0.80 -0.75 4.29 4.44 1g1rD1 GLU 132 HB2 0.17 0.01 0.04 -0.04 2.09 2.27 1g1rD1 GLU 132 HB3 0.06 -0.05 0.09 -0.04 1.99 2.06 1g1rD1 GLU 132 HG2 0.01 -0.07 -0.51 -0.04 2.34 1.73 1g1rD1 GLU 132 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1g1rD1 CYS 133 H -0.01 0.19 0.15 -0.55 8.50 8.28 1g1rD1 CYS 133 HA 0.05 0.27 0.90 -0.75 4.58 5.04 1g1rD1 CYS 133 HB2 -0.01 0.09 -0.11 -0.04 2.97 2.90 1g1rD1 CYS 133 HB3 -0.02 0.00 0.09 -0.04 2.97 3.00 1g1rD1 LEU 134 H 0.02 0.64 0.30 -0.55 8.37 8.79 1g1rD1 LEU 134 HA -0.07 0.13 0.84 -0.75 4.35 4.49 1g1rD1 LEU 134 HB2 -0.08 -0.07 -0.03 -0.04 1.64 1.43 1g1rD1 LEU 134 HB3 -0.08 0.02 0.01 -0.04 1.64 1.54 1g1rD1 LEU 134 HG -0.02 0.01 -0.28 -0.04 1.64 1.31 1g1rD1 LEU 134 HD13 -0.03 0.04 -0.21 -0.04 0.93 0.68 1g1rD1 LEU 134 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1g1rD1 GLU 135 H -0.29 0.12 0.15 -0.55 8.60 8.04 1g1rD1 GLU 135 HA -0.24 0.17 0.83 -0.75 4.29 4.30 1g1rD1 GLU 135 HB2 -1.32 -0.07 0.10 -0.04 2.09 0.76 1g1rD1 GLU 135 HB3 -1.02 0.26 0.13 -0.04 1.99 1.32 1g1rD1 GLU 135 HG2 -0.16 -0.01 -0.07 -0.04 2.34 2.05 1g1rD1 GLU 135 HG3 -0.14 0.01 0.06 -0.04 2.34 2.23 1g1rD1 THR 136 H -0.31 0.43 0.01 -0.55 8.28 7.85 1g1rD1 THR 136 HA -0.32 0.13 0.70 -0.75 4.39 4.15 1g1rD1 THR 136 HB -0.15 -0.05 0.00 -0.04 4.32 4.08 1g1rD1 THR 136 HG23 -0.14 0.02 -0.33 -0.04 1.22 0.72 1g1rD1 ILE 137 H -0.16 0.10 0.04 -0.55 8.25 7.68 1g1rD1 ILE 137 HA -0.07 0.10 0.48 -0.75 4.18 3.93 1g1rD1 ILE 137 HB -0.23 -0.00 0.18 -0.04 1.89 1.79 1g1rD1 ILE 137 HG12 0.05 0.00 -0.01 -0.04 1.49 1.50 1g1rD1 ILE 137 HG13 -0.08 -0.09 0.05 -0.04 1.21 1.05 1g1rD1 ILE 137 HG23 -0.60 0.01 -0.08 -0.04 0.93 0.22 1g1rD1 ILE 137 HD13 -0.29 -0.00 -0.06 -0.04 0.88 0.48 1g1rD1 GLY 138 H -0.07 0.70 0.48 -0.55 8.43 9.01 1g1rD1 GLY 138 HA2 -0.02 0.08 0.40 -0.51 4.01 3.95 1g1rD1 GLY 138 HA3 -0.03 -0.01 0.55 -0.51 4.01 4.00 1g1rD1 ASN 139 H -0.07 0.40 -0.20 -0.55 8.53 8.11 1g1rD1 ASN 139 HA 0.12 0.06 0.42 -0.75 4.76 4.61 1g1rD1 ASN 139 HB2 -0.02 0.19 -0.39 -0.04 2.88 2.62 1g1rD1 ASN 139 HB3 -0.05 -0.07 -0.05 -0.04 2.79 2.57 1g1rD1 ASN 139 HD21 -0.20 -0.03 0.07 -0.04 7.03 6.83 1g1rD1 ASN 139 HD22 -0.15 0.02 0.12 -0.04 7.74 7.69 1g1rD1 TYR 140 H -0.07 0.38 0.20 -0.55 8.29 8.25 1g1rD1 TYR 140 HA -0.19 -0.04 0.41 -0.75 4.56 3.98 1g1rD1 TYR 140 HB2 -0.14 0.24 0.22 -0.04 3.06 3.34 1g1rD1 TYR 140 HB3 -0.15 0.25 0.28 -0.04 2.98 3.32 1g1rD1 TYR 140 HD2 -0.08 -0.05 -0.34 -0.04 7.15 6.64 1g1rD1 TYR 140 HE2 -0.06 -0.05 -0.13 -0.04 6.85 6.57 1g1rD1 THR 141 H -0.02 0.58 0.36 -0.55 8.28 8.65 1g1rD1 THR 141 HA -0.36 0.15 0.66 -0.75 4.39 4.09 1g1rD1 THR 141 HB -0.12 0.01 0.10 -0.04 4.32 4.27 1g1rD1 THR 141 HG23 -0.15 -0.02 -0.21 -0.04 1.22 0.80 1g1rD1 CYS 142 H -0.13 0.20 0.17 -0.55 8.50 8.20 1g1rD1 CYS 142 HA -0.04 0.39 1.21 -0.75 4.58 5.37 1g1rD1 CYS 142 HB2 -0.09 -0.00 -0.13 -0.04 2.97 2.71 1g1rD1 CYS 142 HB3 -0.09 0.09 -0.34 -0.04 2.97 2.60 1g1rD1 SER 143 H -0.05 0.76 0.24 -0.55 8.46 8.86 1g1rD1 SER 143 HA -0.00 0.09 0.72 -0.75 4.49 4.54 1g1rD1 SER 143 HB2 0.01 -0.10 0.15 -0.04 3.95 3.98 1g1rD1 SER 143 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 1g1rD1 CYS 144 H 0.03 0.14 0.11 -0.55 8.50 8.23 1g1rD1 CYS 144 HA -0.14 0.12 0.96 -0.75 4.58 4.77 1g1rD1 CYS 144 HB2 0.11 -0.05 0.18 -0.04 2.97 3.17 1g1rD1 CYS 144 HB3 0.12 0.20 0.05 -0.04 2.97 3.30 1g1rD1 TYR 145 H -0.23 0.21 0.13 -0.55 8.29 7.85 1g1rD1 TYR 145 HA 0.04 -0.00 0.38 -0.75 4.56 4.22 1g1rD1 TYR 145 HB2 -0.09 0.08 -0.07 -0.04 3.06 2.94 1g1rD1 TYR 145 HB3 0.04 0.03 0.01 -0.04 2.98 3.02 1g1rD1 TYR 145 HD2 -0.08 0.04 -0.06 -0.04 7.15 7.02 1g1rD1 TYR 145 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.73 1g1rD1 PRO 146 HA 0.15 -0.04 0.43 -0.51 4.44 4.47 1g1rD1 PRO 146 HB2 0.12 0.02 0.09 -0.04 2.28 2.46 1g1rD1 PRO 146 HB3 0.08 -0.01 0.09 -0.04 2.02 2.14 1g1rD1 PRO 146 HG2 0.07 0.01 0.10 -0.04 2.03 2.16 1g1rD1 PRO 146 HG3 0.09 0.04 0.14 -0.04 2.03 2.25 1g1rD1 PRO 146 HD2 0.13 0.07 0.19 -0.04 3.68 4.03 1g1rD1 PRO 146 HD3 0.16 0.12 0.24 -0.04 3.65 4.13 1g1rD1 GLY 147 H 0.13 0.06 0.15 -0.55 8.43 8.22 1g1rD1 GLY 147 HA2 -0.05 -0.07 0.32 -0.51 4.01 3.70 1g1rD1 GLY 147 HA3 -0.07 0.23 0.84 -0.51 4.01 4.50 1g1rD1 PHE 148 H 0.39 0.36 0.01 -0.55 8.34 8.55 1g1rD1 PHE 148 HA 0.16 0.06 1.01 -0.75 4.62 5.09 1g1rD1 PHE 148 HB2 0.02 0.04 0.06 -0.04 3.15 3.24 1g1rD1 PHE 148 HB3 -0.01 0.17 -0.01 -0.04 3.06 3.18 1g1rD1 PHE 148 HD2 0.05 0.18 -0.22 -0.04 7.28 7.24 1g1rD1 PHE 148 HE2 0.06 -0.00 -0.05 -0.04 7.38 7.34 1g1rD1 PHE 148 HZ 0.06 -0.07 -0.03 -0.04 7.32 7.24 1g1rD1 TYR 149 H 0.14 0.47 0.17 -0.55 8.29 8.52 1g1rD1 TYR 149 HA 0.09 0.24 0.95 -0.75 4.56 5.08 1g1rD1 TYR 149 HB2 0.07 -0.10 0.12 -0.04 3.06 3.11 1g1rD1 TYR 149 HB3 0.06 0.03 -0.08 -0.04 2.98 2.94 1g1rD1 TYR 149 HD2 0.04 -0.04 -0.14 -0.04 7.15 6.97 1g1rD1 TYR 149 HE2 -0.09 0.03 -0.40 -0.04 6.85 6.35 1g1rD1 GLY 150 H 0.23 0.18 0.17 -0.55 8.43 8.46 1g1rD1 GLY 150 HA2 0.22 0.10 0.37 -0.51 4.01 4.19 1g1rD1 GLY 150 HA3 0.05 0.05 0.94 -0.51 4.01 4.55 1g1rD1 PRO 151 HA -0.04 0.19 0.62 -0.51 4.44 4.69 1g1rD1 PRO 151 HB2 -0.08 0.07 0.07 -0.04 2.28 2.30 1g1rD1 PRO 151 HB3 -0.02 0.05 0.12 -0.04 2.02 2.12 1g1rD1 PRO 151 HG2 -0.07 0.05 -0.00 -0.04 2.03 1.97 1g1rD1 PRO 151 HG3 -0.01 0.09 0.06 -0.04 2.03 2.14 1g1rD1 PRO 151 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1g1rD1 PRO 151 HD3 0.10 0.17 0.18 -0.04 3.65 4.05 1g1rD1 GLU 152 H -0.10 0.02 -0.17 -0.55 8.60 7.80 1g1rD1 GLU 152 HA -0.08 0.17 0.67 -0.75 4.29 4.29 1g1rD1 GLU 152 HB2 -0.14 -0.04 -0.01 -0.04 2.09 1.86 1g1rD1 GLU 152 HB3 -0.09 0.03 0.08 -0.04 1.99 1.98 1g1rD1 GLU 152 HG2 -0.09 -0.00 -0.27 -0.04 2.34 1.93 1g1rD1 GLU 152 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.23 1g1rD1 CYS 153 H -0.06 0.11 -0.73 -0.55 8.50 7.28 1g1rD1 CYS 153 HA 0.00 0.05 -0.21 -0.75 4.58 3.67 1g1rD1 CYS 153 HB2 -0.14 0.18 -0.45 -0.04 2.97 2.52 1g1rD1 CYS 153 HB3 -0.07 0.21 0.02 -0.04 2.97 3.09 1g1rD1 GLU 154 H -0.21 -0.27 -0.43 -0.55 8.60 7.14 1g1rD1 GLU 154 HA -0.12 0.29 0.61 -0.75 4.29 4.32 1g1rD1 GLU 154 HB2 -0.26 0.02 0.01 -0.04 2.09 1.81 1g1rD1 GLU 154 HB3 -0.21 0.01 -0.10 -0.04 1.99 1.65 1g1rD1 GLU 154 HG2 -1.09 0.01 -0.03 -0.04 2.34 1.19 1g1rD1 GLU 154 HG3 -0.64 0.02 -0.06 -0.04 2.34 1.62 1g1rD1 TYR 155 H -0.33 0.17 0.10 -0.55 8.29 7.67 1g1rD1 TYR 155 HA -0.18 0.09 0.61 -0.75 4.56 4.33 1g1rD1 TYR 155 HB2 -1.34 -0.01 -0.06 -0.04 3.06 1.61 1g1rD1 TYR 155 HB3 -0.66 0.03 -0.03 -0.04 2.98 2.28 1g1rD1 TYR 155 HD2 -0.20 0.01 -0.03 -0.04 7.15 6.89 1g1rD1 TYR 155 HE2 -0.04 -0.01 0.01 -0.04 6.85 6.76 1g1rD1 VAL 156 H 0.03 0.12 0.16 -0.55 8.24 8.00 1g1rD1 VAL 156 HA -0.08 0.20 1.06 -0.75 4.13 4.55 1g1rD1 VAL 156 HB 0.02 -0.08 0.10 -0.04 2.12 2.12 1g1rD1 VAL 156 HG13 -0.05 0.06 -0.10 -0.04 0.97 0.83 1g1rD1 VAL 156 HG23 -0.17 0.04 -0.02 -0.04 0.95 0.76 1g1rD1 ARG 157 H -0.05 0.54 0.28 -0.55 8.46 8.68 1g1rD1 ARG 157 HA 0.14 -0.06 0.41 -0.75 4.34 4.07 1g1rD1 ARG 157 HB2 -0.07 0.17 0.08 -0.04 1.90 2.04 1g1rD1 ARG 157 HB3 -0.04 0.05 -0.06 -0.04 1.80 1.72 1g1rD1 ARG 157 HG2 0.15 -0.04 -0.16 -0.04 1.67 1.58 1g1rD1 ARG 157 HG3 -0.02 -0.06 -0.09 -0.04 1.67 1.46 1g1rD1 ARG 157 HD2 -0.13 -0.02 0.03 -0.04 3.22 3.06 1g1rD1 ARG 157 HD3 -0.40 -0.05 -0.07 -0.04 3.22 2.67 1g1rD1 ASP 158 H -0.00 0.01 0.14 -0.55 8.40 8.00 1g1rD1 ASP 158 HA -0.02 0.25 0.91 -0.75 4.63 5.03 1g1rD1 ASP 158 HB2 -0.00 -0.10 0.21 -0.04 2.71 2.78 1g1rD1 ASP 158 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1g1rD1 ASP 159 H -0.02 0.03 0.16 -0.55 8.40 8.02 1g1rD1 ASP 159 HA -0.02 0.12 0.63 -0.75 4.63 4.61 1g1rD1 ASP 160 H -0.01 0.16 0.06 -0.55 8.40 8.06 1g1rD1 ASP 160 HA -0.02 0.20 0.57 -0.75 4.63 4.62