============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 5 0.840 1.535 -4.431 4.797 -99.200 -91.000 TYR 9 0.840 1.888 -4.156 -7.911 -99.200 -91.000 TYR 15 0.840 -4.417 3.544 -2.728 -99.200 -91.000 PHE 17 1.000 -6.552 -2.851 6.186 -99.200 -91.000 HIS 19 0.900 -9.225 -3.931 5.892 -99.200 -91.000 TRP 32 1.040 -10.647 3.819 -8.727 -99.200 -91.000 TRP6 32 1.020 -12.643 4.405 -9.918 -99.200 -91.000 HIS 37 0.900 -10.298 -6.822 0.890 -99.200 -91.000 PHE 44 1.000 -18.521 -14.017 6.142 -99.200 -91.000 HIS 62 0.900 -17.777 -5.474 -10.560 -99.200 -91.000 PHE 69 1.000 -1.684 -7.940 -14.650 -99.200 -91.000 TYR 72 0.840 -2.458 -9.189 -4.078 -99.200 -91.000 TRP 76 1.040 -10.797 -2.341 -8.784 -99.200 -91.000 TRP6 76 1.020 -8.506 -2.101 -9.446 -99.200 -91.000 PHE 89 1.000 -23.904 -1.067 11.861 -99.200 -91.000 TYR 92 0.840 -15.458 1.732 12.251 -99.200 -91.000 PHE 99 1.000 -13.259 2.967 6.747 -99.200 -91.000 PHE 101 1.000 -3.086 9.306 4.533 -99.200 -91.000 HIS 116 0.900 2.099 5.486 14.587 -99.200 -91.000 HIS 117 0.900 3.054 12.008 10.691 -99.200 -91.000 HIS 118 0.900 8.334 9.800 16.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA8 SER 2 H -0.07 0.15 0.10 -0.55 8.46 8.09 1l3gA8 SER 2 HA -0.38 -0.11 0.24 -0.75 4.49 3.49 1l3gA8 SER 2 HB2 -0.22 0.44 0.09 -0.04 3.95 4.22 1l3gA8 SER 2 HB3 -0.12 -0.09 0.03 -0.04 3.93 3.70 1l3gA8 ASN 3 H -0.13 0.15 0.13 -0.55 8.53 8.13 1l3gA8 ASN 3 HA 0.12 0.22 0.70 -0.75 4.76 5.05 1l3gA8 ASN 3 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1l3gA8 ASN 3 HB3 0.07 0.05 0.16 -0.04 2.79 3.03 1l3gA8 ASN 3 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 1l3gA8 ASN 3 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1l3gA8 GLN 4 H -0.47 0.03 -0.43 -0.55 8.47 7.05 1l3gA8 GLN 4 HA 0.00 0.23 0.87 -0.75 4.36 4.71 1l3gA8 GLN 4 HB2 0.05 -0.08 0.09 -0.04 2.15 2.17 1l3gA8 GLN 4 HB3 0.25 0.04 -0.05 -0.04 2.02 2.22 1l3gA8 GLN 4 HG2 0.01 0.15 -0.18 -0.04 2.40 2.33 1l3gA8 GLN 4 HG3 0.01 -0.08 -0.10 -0.04 2.39 2.18 1l3gA8 GLN 4 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1l3gA8 GLN 4 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1l3gA8 ILE 5 H 0.13 0.25 0.02 -0.55 8.25 8.10 1l3gA8 ILE 5 HA 0.25 0.04 0.87 -0.75 4.18 4.58 1l3gA8 ILE 5 HB 0.59 -0.12 -0.18 -0.04 1.89 2.13 1l3gA8 ILE 5 HG12 0.29 0.10 -0.29 -0.04 1.49 1.55 1l3gA8 ILE 5 HG13 0.36 -0.13 -0.13 -0.04 1.21 1.27 1l3gA8 ILE 5 HG23 0.19 0.06 0.09 -0.04 0.93 1.23 1l3gA8 ILE 5 HD13 0.12 0.11 0.16 -0.04 0.88 1.24 1l3gA8 TYR 6 H 0.40 0.13 0.29 -0.55 8.29 8.56 1l3gA8 TYR 6 HA 0.01 -0.06 0.39 -0.75 4.56 4.16 1l3gA8 TYR 6 HB2 -0.04 0.05 0.13 -0.04 3.06 3.16 1l3gA8 TYR 6 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 1l3gA8 TYR 6 HD2 -0.08 -0.05 -0.11 -0.04 7.15 6.86 1l3gA8 TYR 6 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.66 1l3gA8 SER 7 H 0.08 -0.03 0.17 -0.55 8.46 8.13 1l3gA8 SER 7 HA 0.26 0.03 1.06 -0.75 4.49 5.09 1l3gA8 SER 7 HB2 0.19 0.07 0.00 -0.04 3.95 4.17 1l3gA8 SER 7 HB3 0.09 -0.03 0.13 -0.04 3.93 4.08 1l3gA8 ALA 8 H 0.20 1.11 0.47 -0.55 8.40 9.63 1l3gA8 ALA 8 HA 0.19 0.14 0.70 -0.75 4.34 4.62 1l3gA8 ALA 8 HB3 0.31 -0.04 -0.24 -0.04 1.41 1.41 1l3gA8 ARG 9 H -0.24 0.24 0.11 -0.55 8.46 8.01 1l3gA8 ARG 9 HA 0.14 -0.01 1.07 -0.75 4.34 4.79 1l3gA8 ARG 9 HB2 0.01 0.05 -0.07 -0.04 1.90 1.86 1l3gA8 ARG 9 HB3 -0.14 0.04 0.05 -0.04 1.80 1.71 1l3gA8 ARG 9 HG2 -0.04 0.11 -0.69 -0.04 1.67 1.00 1l3gA8 ARG 9 HG3 -0.01 -0.03 -0.20 -0.04 1.67 1.39 1l3gA8 ARG 9 HD2 -0.18 -0.03 -0.12 -0.04 3.22 2.85 1l3gA8 ARG 9 HD3 -0.06 -0.01 -0.21 -0.04 3.22 2.90 1l3gA8 TYR 10 H 0.32 0.55 0.23 -0.55 8.29 8.83 1l3gA8 TYR 10 HA 0.05 0.15 0.74 -0.75 4.56 4.75 1l3gA8 TYR 10 HB2 0.15 -0.04 -0.06 -0.04 3.06 3.07 1l3gA8 TYR 10 HB3 0.16 -0.02 0.09 -0.04 2.98 3.17 1l3gA8 TYR 10 HD2 0.09 0.00 -0.22 -0.04 7.15 6.99 1l3gA8 TYR 10 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 1l3gA8 SER 11 H 0.09 0.18 0.13 -0.55 8.46 8.31 1l3gA8 SER 11 HA -0.13 0.06 0.34 -0.75 4.49 4.01 1l3gA8 SER 11 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 1l3gA8 SER 11 HB3 0.18 -0.08 -0.63 -0.04 3.93 3.36 1l3gA8 GLY 12 H -0.01 0.05 -0.31 -0.55 8.43 7.61 1l3gA8 GLY 12 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.72 1l3gA8 GLY 12 HA3 -0.01 0.10 0.40 -0.51 4.01 3.98 1l3gA8 VAL 13 H 0.05 0.37 -1.03 -0.55 8.24 7.08 1l3gA8 VAL 13 HA 0.03 0.13 0.92 -0.75 4.13 4.45 1l3gA8 VAL 13 HB 0.05 0.09 0.10 -0.04 2.12 2.31 1l3gA8 VAL 13 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 1l3gA8 VAL 13 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1l3gA8 ASP 14 H 0.05 0.13 0.16 -0.55 8.40 8.19 1l3gA8 ASP 14 HA 0.07 -0.16 0.81 -0.75 4.63 4.60 1l3gA8 ASP 14 HB2 0.04 0.02 0.06 -0.04 2.71 2.78 1l3gA8 ASP 14 HB3 0.07 -0.05 0.15 -0.04 2.70 2.83 1l3gA8 VAL 15 H 0.10 1.71 0.93 -0.55 8.24 10.43 1l3gA8 VAL 15 HA -0.60 0.11 0.81 -0.75 4.13 3.69 1l3gA8 VAL 15 HB 0.10 -0.05 -0.08 -0.04 2.12 2.05 1l3gA8 VAL 15 HG13 0.22 -0.06 -0.25 -0.04 0.97 0.84 1l3gA8 VAL 15 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 1l3gA8 TYR 16 H -0.52 -0.04 0.38 -0.55 8.29 7.56 1l3gA8 TYR 16 HA 0.13 0.06 1.13 -0.75 4.56 5.13 1l3gA8 TYR 16 HB2 0.13 -0.04 0.04 -0.04 3.06 3.16 1l3gA8 TYR 16 HB3 0.13 0.15 -0.00 -0.04 2.98 3.22 1l3gA8 TYR 16 HD2 0.11 0.01 -0.22 -0.04 7.15 7.01 1l3gA8 TYR 16 HE2 0.07 -0.08 -0.13 -0.04 6.85 6.66 1l3gA8 GLU 17 H 0.23 1.92 0.54 -0.55 8.60 10.74 1l3gA8 GLU 17 HA 0.05 0.25 0.73 -0.75 4.29 4.57 1l3gA8 GLU 17 HB2 -0.12 -0.08 -0.17 -0.04 2.09 1.68 1l3gA8 GLU 17 HB3 -0.06 -0.08 -0.34 -0.04 1.99 1.46 1l3gA8 GLU 17 HG2 0.15 0.01 -0.84 -0.04 2.34 1.62 1l3gA8 GLU 17 HG3 0.26 0.03 0.14 -0.04 2.34 2.73 1l3gA8 PHE 18 H 0.10 0.05 0.33 -0.55 8.34 8.26 1l3gA8 PHE 18 HA -0.12 0.22 1.10 -0.75 4.62 5.07 1l3gA8 PHE 18 HB2 0.03 0.04 -0.11 -0.04 3.15 3.07 1l3gA8 PHE 18 HB3 -0.01 -0.08 0.07 -0.04 3.06 2.99 1l3gA8 PHE 18 HD2 -0.35 -0.13 -0.85 -0.04 7.28 5.92 1l3gA8 PHE 18 HE2 -1.32 0.02 0.06 -0.04 7.38 6.11 1l3gA8 PHE 18 HZ -0.04 0.05 0.32 -0.04 7.32 7.60 1l3gA8 ILE 19 H -0.86 0.24 0.22 -0.55 8.25 7.30 1l3gA8 ILE 19 HA -0.04 0.21 -0.19 -0.75 4.18 3.40 1l3gA8 ILE 19 HB -0.49 -0.05 0.23 -0.04 1.89 1.54 1l3gA8 ILE 19 HG12 -0.39 0.01 0.01 -0.04 1.49 1.07 1l3gA8 ILE 19 HG13 -0.19 -0.02 -0.10 -0.04 1.21 0.86 1l3gA8 ILE 19 HG23 -0.10 0.02 -0.05 -0.04 0.93 0.75 1l3gA8 ILE 19 HD13 -0.34 -0.02 -0.44 -0.04 0.88 0.04 1l3gA8 HIS 20 H 0.28 0.66 0.45 -0.55 8.41 9.26 1l3gA8 HIS 20 HA 0.25 0.22 0.69 -0.75 4.63 5.03 1l3gA8 HIS 20 HB2 0.44 0.03 -0.12 -0.04 3.26 3.57 1l3gA8 HIS 20 HB3 0.22 -0.34 0.20 -0.04 3.20 3.24 1l3gA8 HIS 20 HD2 0.18 -0.15 0.14 -0.04 6.97 7.10 1l3gA8 HIS 20 HE1 -3.09 -0.19 -0.09 -0.04 7.75 4.34 1l3gA8 SER 21 H 0.24 0.20 0.16 -0.55 8.46 8.51 1l3gA8 SER 21 HA -0.06 0.14 0.46 -0.75 4.49 4.28 1l3gA8 SER 21 HB2 -0.12 0.20 0.26 -0.04 3.95 4.24 1l3gA8 SER 21 HB3 -0.08 -0.04 0.22 -0.04 3.93 3.99 1l3gA8 THR 22 H -0.43 0.04 -0.23 -0.55 8.28 7.11 1l3gA8 THR 22 HA -0.21 0.17 0.59 -0.75 4.39 4.18 1l3gA8 THR 22 HB -0.68 0.18 -0.04 -0.04 4.32 3.74 1l3gA8 THR 22 HG23 -0.23 0.00 -0.03 -0.04 1.22 0.92 1l3gA8 GLY 23 H 0.15 0.26 -0.84 -0.55 8.43 7.46 1l3gA8 GLY 23 HA2 0.07 0.09 0.31 -0.51 4.01 3.97 1l3gA8 GLY 23 HA3 0.09 0.13 0.73 -0.51 4.01 4.46 1l3gA8 SER 24 H 0.14 0.16 0.14 -0.55 8.46 8.35 1l3gA8 SER 24 HA -0.04 0.16 -0.27 -0.75 4.49 3.59 1l3gA8 SER 24 HB2 -0.11 -0.02 -0.19 -0.04 3.95 3.59 1l3gA8 SER 24 HB3 0.03 -0.01 0.01 -0.04 3.93 3.91 1l3gA8 ILE 25 H -0.01 0.03 0.44 -0.55 8.25 8.15 1l3gA8 ILE 25 HA -0.18 0.21 0.78 -0.75 4.18 4.23 1l3gA8 ILE 25 HB -0.09 0.08 0.15 -0.04 1.89 1.99 1l3gA8 ILE 25 HG12 -4.12 0.14 -0.26 -0.04 1.49 -2.80 1l3gA8 ILE 25 HG13 -0.97 0.03 -0.15 -0.04 1.21 0.07 1l3gA8 ILE 25 HG23 0.04 -0.05 -0.23 -0.04 0.93 0.65 1l3gA8 ILE 25 HD13 0.22 -0.08 -0.01 -0.04 0.88 0.97 1l3gA8 MET 26 H 0.07 0.09 -0.11 -0.55 8.47 7.96 1l3gA8 MET 26 HA 0.08 1.11 1.06 -0.75 4.52 6.02 1l3gA8 MET 26 HB2 0.05 -0.22 -0.00 -0.04 2.15 1.94 1l3gA8 MET 26 HB3 0.05 -0.01 -0.03 -0.04 2.03 1.99 1l3gA8 MET 26 HG2 -0.11 -0.16 -0.14 -0.04 2.63 2.17 1l3gA8 MET 26 HG3 0.01 0.08 -0.22 -0.04 2.56 2.39 1l3gA8 MET 26 HE3 -0.82 -0.00 -0.21 -0.04 2.10 1.03 1l3gA8 LYS 27 H 0.02 0.13 0.40 -0.55 8.42 8.42 1l3gA8 LYS 27 HA 0.42 0.14 0.88 -0.75 4.32 5.00 1l3gA8 LYS 27 HB2 0.31 -0.08 0.16 -0.04 1.87 2.22 1l3gA8 LYS 27 HB3 0.32 -0.04 -0.03 -0.04 1.79 2.00 1l3gA8 LYS 27 HG2 0.31 0.05 0.33 -0.04 1.46 2.11 1l3gA8 LYS 27 HG3 0.27 -0.20 -0.28 -0.04 1.46 1.21 1l3gA8 LYS 27 HD2 0.22 -0.10 -0.12 -0.04 1.69 1.65 1l3gA8 LYS 27 HD3 0.61 0.18 -0.02 -0.04 1.68 2.41 1l3gA8 LYS 27 HE2 0.21 -0.13 -0.40 -0.04 2.99 2.62 1l3gA8 LYS 27 HE3 0.14 -0.05 -0.12 -0.04 2.99 2.92 1l3gA8 ARG 28 H 0.27 0.11 0.19 -0.55 8.46 8.48 1l3gA8 ARG 28 HA -0.02 0.26 0.68 -0.75 4.34 4.51 1l3gA8 ARG 28 HB2 -0.49 0.01 0.12 -0.04 1.90 1.50 1l3gA8 ARG 28 HB3 0.40 -0.21 0.03 -0.04 1.80 1.98 1l3gA8 ARG 28 HG2 -0.38 -0.03 0.03 -0.04 1.67 1.25 1l3gA8 ARG 28 HG3 -0.24 0.12 0.02 -0.04 1.67 1.54 1l3gA8 ARG 28 HD2 -1.44 0.07 -0.07 -0.04 3.22 1.74 1l3gA8 ARG 28 HD3 -2.80 -0.04 -0.06 -0.04 3.22 0.28 1l3gA8 LYS 29 H -0.00 0.63 0.34 -0.55 8.42 8.83 1l3gA8 LYS 29 HA 0.29 0.05 0.43 -0.75 4.32 4.34 1l3gA8 LYS 29 HB2 0.08 -0.12 0.21 -0.04 1.87 2.00 1l3gA8 LYS 29 HB3 0.14 0.01 0.05 -0.04 1.79 1.95 1l3gA8 LYS 29 HG2 -0.08 0.24 -0.40 -0.04 1.46 1.18 1l3gA8 LYS 29 HG3 0.06 -0.37 0.15 -0.04 1.46 1.26 1l3gA8 LYS 29 HD2 0.48 -0.06 -0.10 -0.04 1.69 1.97 1l3gA8 LYS 29 HD3 0.28 0.09 -0.26 -0.04 1.68 1.74 1l3gA8 LYS 29 HE2 0.11 -0.04 -0.01 -0.04 2.99 3.00 1l3gA8 LYS 29 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.05 1l3gA8 LYS 30 H 0.11 0.06 -0.05 -0.55 8.42 7.99 1l3gA8 LYS 30 HA 0.10 0.11 0.36 -0.75 4.32 4.13 1l3gA8 LYS 30 HB2 0.21 -0.15 0.11 -0.04 1.87 2.00 1l3gA8 LYS 30 HB3 0.20 0.08 0.01 -0.04 1.79 2.04 1l3gA8 LYS 30 HG2 0.06 0.06 0.08 -0.04 1.46 1.61 1l3gA8 LYS 30 HG3 0.04 -0.05 0.10 -0.04 1.46 1.51 1l3gA8 LYS 30 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 1l3gA8 LYS 30 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1l3gA8 LYS 30 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 1l3gA8 LYS 30 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1l3gA8 ASP 31 H 0.78 -0.02 -0.19 -0.55 8.40 8.42 1l3gA8 ASP 31 HA -0.22 0.28 0.82 -0.75 4.63 4.76 1l3gA8 ASP 31 HB2 0.63 -0.03 -0.03 -0.04 2.71 3.25 1l3gA8 ASP 31 HB3 -3.60 -0.10 -0.03 -0.04 2.70 -1.06 1l3gA8 ASP 32 H 0.11 0.17 -0.38 -0.55 8.40 7.75 1l3gA8 ASP 32 HA 0.35 0.20 0.39 -0.75 4.63 4.82 1l3gA8 ASP 32 HB2 -0.10 -0.08 0.22 -0.04 2.71 2.71 1l3gA8 ASP 32 HB3 0.11 0.01 0.15 -0.04 2.70 2.92 1l3gA8 TRP 33 H 0.56 0.01 0.01 -0.55 7.97 7.99 1l3gA8 TRP 33 HA 0.01 0.22 0.29 -0.75 4.62 4.38 1l3gA8 TRP 33 HB2 -0.38 -0.09 -0.10 -0.04 3.23 2.62 1l3gA8 TRP 33 HB3 -0.20 0.04 -0.43 -0.04 3.23 2.59 1l3gA8 TRP 33 HD1 -0.25 -0.04 0.11 -0.04 7.22 6.99 1l3gA8 TRP 33 HE1 -0.17 -0.38 0.02 -0.04 10.20 9.62 1l3gA8 TRP 33 HE3 -0.14 0.01 -0.05 -0.04 7.59 7.36 1l3gA8 TRP 33 HZ2 -0.11 0.02 -0.04 -0.04 7.44 7.28 1l3gA8 TRP 33 HZ3 -0.07 0.03 0.06 -0.04 7.13 7.11 1l3gA8 TRP 33 HH2 -0.07 0.05 -0.00 -0.04 7.19 7.13 1l3gA8 VAL 34 H 0.31 0.56 0.56 -0.55 8.24 9.12 1l3gA8 VAL 34 HA 0.32 0.25 0.79 -0.75 4.13 4.74 1l3gA8 VAL 34 HB 0.17 0.10 -0.15 -0.04 2.12 2.20 1l3gA8 VAL 34 HG13 0.15 -0.01 -0.42 -0.04 0.97 0.65 1l3gA8 VAL 34 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 1l3gA8 ASN 35 H 0.24 0.23 0.01 -0.55 8.53 8.46 1l3gA8 ASN 35 HA 0.21 0.10 -0.33 -0.75 4.76 3.98 1l3gA8 ASN 35 HB2 0.11 -0.13 0.32 -0.04 2.88 3.14 1l3gA8 ASN 35 HB3 0.30 -0.02 0.25 -0.04 2.79 3.28 1l3gA8 ASN 35 HD21 0.16 0.26 0.21 -0.04 7.03 7.62 1l3gA8 ASN 35 HD22 -0.07 -0.12 0.05 -0.04 7.74 7.55 1l3gA8 ALA 36 H 0.21 1.09 0.67 -0.55 8.40 9.83 1l3gA8 ALA 36 HA 0.13 -0.01 0.28 -0.75 4.34 3.99 1l3gA8 ALA 36 HB3 0.15 0.04 0.11 -0.04 1.41 1.66 1l3gA8 THR 37 H 0.08 0.16 -0.76 -0.55 8.28 7.22 1l3gA8 THR 37 HA -0.01 -0.06 0.42 -0.75 4.39 3.99 1l3gA8 THR 37 HB -0.09 0.09 0.08 -0.04 4.32 4.36 1l3gA8 THR 37 HG23 -0.15 0.01 -0.10 -0.04 1.22 0.93 1l3gA8 HIS 38 H 0.12 0.47 -0.04 -0.55 8.41 8.42 1l3gA8 HIS 38 HA -0.03 -0.08 0.33 -0.75 4.63 4.09 1l3gA8 HIS 38 HB2 0.02 0.13 0.05 -0.04 3.26 3.42 1l3gA8 HIS 38 HB3 -0.08 0.04 -0.09 -0.04 3.20 3.03 1l3gA8 HIS 38 HD2 0.21 -0.17 -0.07 -0.04 6.97 6.89 1l3gA8 HIS 38 HE1 0.04 0.53 -0.05 -0.04 7.75 8.23 1l3gA8 ILE 39 H 0.08 0.19 -0.66 -0.55 8.25 7.31 1l3gA8 ILE 39 HA -0.01 0.07 0.49 -0.75 4.18 3.97 1l3gA8 ILE 39 HB 0.09 -0.03 0.01 -0.04 1.89 1.91 1l3gA8 ILE 39 HG12 0.10 0.05 -0.21 -0.04 1.49 1.39 1l3gA8 ILE 39 HG13 -0.00 0.01 -0.20 -0.04 1.21 0.97 1l3gA8 ILE 39 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 1l3gA8 ILE 39 HD13 0.08 -0.01 -0.34 -0.04 0.88 0.57 1l3gA8 LEU 40 H 0.05 1.42 0.26 -0.55 8.37 9.56 1l3gA8 LEU 40 HA 0.05 0.16 0.56 -0.75 4.35 4.36 1l3gA8 LEU 40 HB2 0.06 0.16 0.09 -0.04 1.64 1.91 1l3gA8 LEU 40 HB3 0.05 -0.06 -0.12 -0.04 1.64 1.47 1l3gA8 LEU 40 HG 0.07 0.00 -0.11 -0.04 1.64 1.56 1l3gA8 LEU 40 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1l3gA8 LEU 40 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 1l3gA8 LYS 41 H 0.00 0.08 0.27 -0.55 8.42 8.22 1l3gA8 LYS 41 HA 0.00 0.07 0.09 -0.75 4.32 3.73 1l3gA8 LYS 41 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 1l3gA8 LYS 41 HB3 -0.10 -0.11 0.21 -0.04 1.79 1.75 1l3gA8 LYS 41 HG2 -0.21 0.01 -0.31 -0.04 1.46 0.91 1l3gA8 LYS 41 HG3 -0.18 -0.05 -0.13 -0.04 1.46 1.07 1l3gA8 LYS 41 HD2 -0.07 -0.27 0.04 -0.04 1.69 1.35 1l3gA8 LYS 41 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.50 1l3gA8 LYS 41 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 1l3gA8 LYS 41 HE3 -0.16 -0.00 -0.08 -0.04 2.99 2.71 1l3gA8 ALA 42 H -0.05 0.35 -0.63 -0.55 8.40 7.53 1l3gA8 ALA 42 HA -0.16 -0.07 0.40 -0.75 4.34 3.75 1l3gA8 ALA 42 HB3 -0.05 -0.14 0.09 -0.04 1.41 1.27 1l3gA8 ALA 43 H 0.02 0.26 -0.70 -0.55 8.40 7.44 1l3gA8 ALA 43 HA 0.12 0.17 0.83 -0.75 4.34 4.70 1l3gA8 ALA 43 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 1l3gA8 ASN 44 H 0.11 0.09 -0.23 -0.55 8.53 7.95 1l3gA8 ASN 44 HA 0.18 0.10 0.63 -0.75 4.76 4.92 1l3gA8 ASN 44 HB2 0.08 -0.13 0.02 -0.04 2.88 2.81 1l3gA8 ASN 44 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 1l3gA8 ASN 44 HD21 0.05 -0.07 -0.03 -0.04 7.03 6.94 1l3gA8 ASN 44 HD22 0.10 -1.66 -3.21 -0.04 7.74 2.92 1l3gA8 PHE 45 H 0.29 0.21 0.03 -0.55 8.34 8.32 1l3gA8 PHE 45 HA -0.02 0.09 0.41 -0.75 4.62 4.34 1l3gA8 PHE 45 HB2 -0.01 0.03 -0.38 -0.04 3.15 2.76 1l3gA8 PHE 45 HB3 -0.02 -0.02 -0.01 -0.04 3.06 2.97 1l3gA8 PHE 45 HD2 -0.01 -0.13 -0.10 -0.04 7.28 6.99 1l3gA8 PHE 45 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.32 1l3gA8 PHE 45 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1l3gA8 ALA 46 H 0.05 0.16 0.10 -0.55 8.40 8.17 1l3gA8 ALA 46 HA 0.04 0.04 0.64 -0.75 4.34 4.30 1l3gA8 ALA 46 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1l3gA8 LYS 47 H 0.05 0.18 0.27 -0.55 8.42 8.37 1l3gA8 LYS 47 HA 0.02 0.27 0.77 -0.75 4.32 4.63 1l3gA8 LYS 47 HB2 0.06 0.13 -0.22 -0.04 1.87 1.80 1l3gA8 LYS 47 HB3 0.02 -0.17 0.11 -0.04 1.79 1.70 1l3gA8 LYS 47 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 1l3gA8 LYS 47 HG3 0.02 0.07 0.15 -0.04 1.46 1.66 1l3gA8 LYS 47 HD2 0.05 -0.00 -0.17 -0.04 1.69 1.53 1l3gA8 LYS 47 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1l3gA8 LYS 47 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1l3gA8 LYS 47 HE3 0.07 0.00 -0.07 -0.04 2.99 2.95 1l3gA8 ALA 48 H 0.01 0.25 0.16 -0.55 8.40 8.27 1l3gA8 ALA 48 HA 0.01 0.09 0.37 -0.75 4.34 4.05 1l3gA8 ALA 48 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1l3gA8 LYS 49 H 0.01 0.03 -0.53 -0.55 8.42 7.37 1l3gA8 LYS 49 HA 0.01 0.08 0.48 -0.75 4.32 4.13 1l3gA8 LYS 49 HB2 0.01 -0.04 0.13 -0.04 1.87 1.94 1l3gA8 LYS 49 HB3 0.03 0.17 0.06 -0.04 1.79 2.01 1l3gA8 LYS 49 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1l3gA8 LYS 49 HG3 -0.00 0.09 0.05 -0.04 1.46 1.56 1l3gA8 LYS 49 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1l3gA8 LYS 49 HD3 0.01 -0.12 0.15 -0.04 1.68 1.67 1l3gA8 LYS 49 HE2 -0.01 0.06 0.03 -0.04 2.99 3.03 1l3gA8 LYS 49 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1l3gA8 ARG 50 H 0.04 0.06 0.07 -0.55 8.46 8.07 1l3gA8 ARG 50 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1l3gA8 ARG 50 HB2 0.04 -0.41 0.47 -0.04 1.90 1.97 1l3gA8 ARG 50 HB3 0.03 0.01 -0.03 -0.04 1.80 1.78 1l3gA8 ARG 50 HG2 0.03 -0.11 -0.24 -0.04 1.67 1.31 1l3gA8 ARG 50 HG3 0.04 -0.13 -0.09 -0.04 1.67 1.45 1l3gA8 ARG 50 HD2 0.07 0.39 0.17 -0.04 3.22 3.81 1l3gA8 ARG 50 HD3 0.06 -0.26 -0.65 -0.04 3.22 2.34 1l3gA8 THR 51 H 0.02 0.42 -0.55 -0.55 8.28 7.62 1l3gA8 THR 51 HA 0.01 0.02 0.38 -0.75 4.39 4.05 1l3gA8 THR 51 HB 0.01 0.08 0.12 -0.04 4.32 4.49 1l3gA8 THR 51 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.95 1l3gA8 ARG 52 H 0.01 0.38 -0.18 -0.55 8.46 8.11 1l3gA8 ARG 52 HA 0.00 0.11 0.64 -0.75 4.34 4.34 1l3gA8 ARG 52 HB2 0.01 0.15 0.26 -0.04 1.90 2.27 1l3gA8 ARG 52 HB3 0.01 -0.00 0.12 -0.04 1.80 1.89 1l3gA8 ARG 52 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1l3gA8 ARG 52 HG3 0.00 0.01 0.02 -0.04 1.67 1.65 1l3gA8 ARG 52 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1l3gA8 ARG 52 HD3 -0.00 -0.06 -0.28 -0.04 3.22 2.84 1l3gA8 ILE 53 H 0.02 0.44 0.20 -0.55 8.25 8.36 1l3gA8 ILE 53 HA 0.02 0.05 0.33 -0.75 4.18 3.83 1l3gA8 ILE 53 HB 0.03 -0.06 -0.01 -0.04 1.89 1.81 1l3gA8 ILE 53 HG12 0.02 0.61 0.30 -0.04 1.49 2.37 1l3gA8 ILE 53 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.16 1l3gA8 ILE 53 HG23 0.03 0.01 -0.02 -0.04 0.93 0.91 1l3gA8 ILE 53 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 1l3gA8 LEU 54 H 0.03 0.25 -0.29 -0.55 8.37 7.82 1l3gA8 LEU 54 HA 0.07 -0.02 0.41 -0.75 4.35 4.05 1l3gA8 LEU 54 HB2 0.05 0.11 0.27 -0.04 1.64 2.03 1l3gA8 LEU 54 HB3 0.06 0.01 0.08 -0.04 1.64 1.74 1l3gA8 LEU 54 HG 0.09 -0.05 -0.03 -0.04 1.64 1.61 1l3gA8 LEU 54 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.78 1l3gA8 LEU 54 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 1l3gA8 GLU 55 H 0.01 0.33 -0.27 -0.55 8.60 8.13 1l3gA8 GLU 55 HA -0.09 -0.07 0.40 -0.75 4.29 3.78 1l3gA8 GLU 55 HB2 -0.02 0.34 0.41 -0.04 2.09 2.78 1l3gA8 GLU 55 HB3 -0.02 -0.08 0.31 -0.04 1.99 2.16 1l3gA8 GLU 55 HG2 -0.06 -0.03 0.00 -0.04 2.34 2.21 1l3gA8 GLU 55 HG3 -0.10 -0.08 0.09 -0.04 2.34 2.22 1l3gA8 LYS 56 H 0.00 1.05 -0.06 -0.55 8.42 8.87 1l3gA8 LYS 56 HA 0.00 0.01 0.44 -0.75 4.32 4.02 1l3gA8 LYS 56 HB2 0.01 -0.06 0.03 -0.04 1.87 1.81 1l3gA8 LYS 56 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 1l3gA8 LYS 56 HG2 0.02 0.10 0.06 -0.04 1.46 1.59 1l3gA8 LYS 56 HG3 0.02 -0.02 -0.37 -0.04 1.46 1.05 1l3gA8 LYS 56 HD2 0.01 -0.12 -0.37 -0.04 1.69 1.17 1l3gA8 LYS 56 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1l3gA8 LYS 56 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1l3gA8 LYS 56 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1l3gA8 GLU 57 H 0.03 0.50 -0.24 -0.55 8.60 8.35 1l3gA8 GLU 57 HA 0.04 0.01 0.47 -0.75 4.29 4.05 1l3gA8 GLU 57 HB2 0.06 -0.10 0.36 -0.04 2.09 2.37 1l3gA8 GLU 57 HB3 0.06 -0.15 0.02 -0.04 1.99 1.87 1l3gA8 GLU 57 HG2 0.03 -0.04 0.29 -0.04 2.34 2.58 1l3gA8 GLU 57 HG3 0.04 -0.25 -0.02 -0.04 2.34 2.06 1l3gA8 VAL 58 H 0.07 1.07 0.22 -0.55 8.24 9.04 1l3gA8 VAL 58 HA 0.14 -0.01 0.51 -0.75 4.13 4.02 1l3gA8 VAL 58 HB 0.16 -0.01 0.14 -0.04 2.12 2.37 1l3gA8 VAL 58 HG13 0.21 0.01 -0.28 -0.04 0.97 0.87 1l3gA8 VAL 58 HG23 0.27 -0.04 -0.05 -0.04 0.95 1.09 1l3gA8 LEU 59 H -0.01 0.33 0.09 -0.55 8.37 8.24 1l3gA8 LEU 59 HA -0.07 -0.07 0.38 -0.75 4.35 3.83 1l3gA8 LEU 59 HB2 -0.09 -0.33 0.37 -0.04 1.64 1.56 1l3gA8 LEU 59 HB3 -0.02 -0.05 0.32 -0.04 1.64 1.85 1l3gA8 LEU 59 HG -0.05 -0.11 -0.00 -0.04 1.64 1.44 1l3gA8 LEU 59 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.65 1l3gA8 LEU 59 HD23 -0.07 -0.03 0.09 -0.04 0.89 0.85 1l3gA8 LYS 60 H 0.03 0.27 -0.57 -0.55 8.42 7.60 1l3gA8 LYS 60 HA 0.03 -0.02 0.45 -0.75 4.32 4.02 1l3gA8 LYS 60 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 1l3gA8 LYS 60 HB3 0.03 0.40 0.12 -0.04 1.79 2.30 1l3gA8 LYS 60 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 1l3gA8 LYS 60 HG3 0.04 0.02 -0.43 -0.04 1.46 1.05 1l3gA8 LYS 60 HD2 0.03 -0.06 0.04 -0.04 1.69 1.65 1l3gA8 LYS 60 HD3 0.02 -0.03 0.08 -0.04 1.68 1.71 1l3gA8 LYS 60 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 1l3gA8 LYS 60 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1l3gA8 GLU 61 H 0.08 0.65 -0.67 -0.55 8.60 8.12 1l3gA8 GLU 61 HA 0.09 0.10 0.82 -0.75 4.29 4.55 1l3gA8 GLU 61 HB2 0.14 -0.04 0.24 -0.04 2.09 2.40 1l3gA8 GLU 61 HB3 0.13 -0.26 0.21 -0.04 1.99 2.03 1l3gA8 GLU 61 HG2 0.06 -0.03 -0.14 -0.04 2.34 2.20 1l3gA8 GLU 61 HG3 0.07 0.55 0.10 -0.04 2.34 3.02 1l3gA8 THR 62 H 0.22 0.02 0.12 -0.55 8.28 8.09 1l3gA8 THR 62 HA 0.15 0.25 0.73 -0.75 4.39 4.77 1l3gA8 THR 62 HB 0.37 0.04 0.08 -0.04 4.32 4.77 1l3gA8 THR 62 HG23 0.44 -0.02 0.14 -0.04 1.22 1.74 1l3gA8 HIS 63 H 0.26 0.42 -0.53 -0.55 8.41 8.01 1l3gA8 HIS 63 HA 0.22 0.08 0.33 -0.75 4.63 4.50 1l3gA8 HIS 63 HB2 0.11 -0.10 -0.07 -0.04 3.26 3.17 1l3gA8 HIS 63 HB3 0.09 0.17 -0.29 -0.04 3.20 3.12 1l3gA8 HIS 63 HD2 0.06 -0.07 -0.13 -0.04 6.97 6.79 1l3gA8 HIS 63 HE1 0.04 -0.03 -0.16 -0.04 7.75 7.56 1l3gA8 GLU 64 H 0.15 0.12 0.25 -0.55 8.60 8.58 1l3gA8 GLU 64 HA 0.03 0.16 0.87 -0.75 4.29 4.59 1l3gA8 GLU 64 HB2 0.68 -0.02 0.09 -0.04 2.09 2.80 1l3gA8 GLU 64 HB3 0.70 -0.01 -0.08 -0.04 1.99 2.56 1l3gA8 GLU 64 HG2 0.04 0.20 -0.30 -0.04 2.34 2.24 1l3gA8 GLU 64 HG3 -0.25 -0.01 -0.14 -0.04 2.34 1.91 1l3gA8 LYS 65 H -0.01 0.16 0.09 -0.55 8.42 8.10 1l3gA8 LYS 65 HA -0.21 0.05 0.55 -0.75 4.32 3.96 1l3gA8 LYS 65 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 1l3gA8 LYS 65 HB3 -0.05 0.00 -0.06 -0.04 1.79 1.64 1l3gA8 LYS 65 HG2 0.09 0.02 -0.14 -0.04 1.46 1.39 1l3gA8 LYS 65 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 1l3gA8 LYS 65 HD2 -0.13 -0.01 -0.09 -0.04 1.69 1.42 1l3gA8 LYS 65 HD3 -0.24 0.01 -0.43 -0.04 1.68 0.98 1l3gA8 LYS 65 HE2 0.15 -0.02 -0.12 -0.04 2.99 2.96 1l3gA8 LYS 65 HE3 0.06 0.02 -0.08 -0.04 2.99 2.94 1l3gA8 VAL 66 H -0.38 0.10 0.27 -0.55 8.24 7.69 1l3gA8 VAL 66 HA -0.17 0.13 0.63 -0.75 4.13 3.97 1l3gA8 VAL 66 HB -0.99 0.02 0.18 -0.04 2.12 1.29 1l3gA8 VAL 66 HG13 -0.37 -0.30 -0.88 -0.04 0.97 -0.62 1l3gA8 VAL 66 HG23 -0.47 -0.21 -0.13 -0.04 0.95 0.10 1l3gA8 GLN 67 H -0.07 0.32 0.19 -0.55 8.47 8.37 1l3gA8 GLN 67 HA -0.22 0.11 0.75 -0.75 4.36 4.25 1l3gA8 GLN 67 HB2 -0.09 -0.00 -0.01 -0.04 2.15 2.00 1l3gA8 GLN 67 HB3 -0.10 0.08 -0.14 -0.04 2.02 1.82 1l3gA8 GLN 67 HG2 -0.02 -0.05 0.12 -0.04 2.40 2.41 1l3gA8 GLN 67 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.31 1l3gA8 GLN 67 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1l3gA8 GLN 67 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.48 1l3gA8 GLY 68 H -0.28 0.22 0.12 -0.55 8.43 7.95 1l3gA8 GLY 68 HA2 -0.32 0.08 0.35 -0.51 4.01 3.61 1l3gA8 GLY 68 HA3 -0.61 0.22 0.72 -0.51 4.01 3.82 1l3gA8 GLY 69 H -0.57 0.04 -0.38 -0.55 8.43 6.97 1l3gA8 GLY 69 HA2 -0.33 -0.00 0.23 -0.51 4.01 3.40 1l3gA8 GLY 69 HA3 -0.41 0.28 0.74 -0.51 4.01 4.10 1l3gA8 PHE 70 H -1.05 0.21 -0.51 -0.55 8.34 6.43 1l3gA8 PHE 70 HA -0.01 0.15 0.66 -0.75 4.62 4.65 1l3gA8 PHE 70 HB2 0.02 0.06 0.15 -0.04 3.15 3.34 1l3gA8 PHE 70 HB3 0.09 -0.01 -0.03 -0.04 3.06 3.06 1l3gA8 PHE 70 HD2 0.04 0.05 -0.13 -0.04 7.28 7.19 1l3gA8 PHE 70 HE2 0.02 0.00 0.02 -0.04 7.38 7.39 1l3gA8 PHE 70 HZ 0.01 -0.01 0.06 -0.04 7.32 7.35 1l3gA8 GLY 71 H -0.06 0.30 -0.06 -0.55 8.43 8.07 1l3gA8 GLY 71 HA2 -0.11 0.03 0.23 -0.51 4.01 3.65 1l3gA8 GLY 71 HA3 -0.43 0.25 0.54 -0.51 4.01 3.86 1l3gA8 LYS 72 H -0.15 0.14 -0.40 -0.55 8.42 7.45 1l3gA8 LYS 72 HA -0.31 0.28 0.27 -0.75 4.32 3.81 1l3gA8 LYS 72 HB2 -0.34 0.10 0.03 -0.04 1.87 1.62 1l3gA8 LYS 72 HB3 -0.33 -0.22 -0.16 -0.04 1.79 1.03 1l3gA8 LYS 72 HG2 -0.51 0.03 -0.09 -0.04 1.46 0.85 1l3gA8 LYS 72 HG3 -0.75 -0.09 -0.16 -0.04 1.46 0.42 1l3gA8 LYS 72 HD2 -1.27 0.02 -0.26 -0.04 1.69 0.15 1l3gA8 LYS 72 HD3 -0.70 0.10 -1.84 -0.04 1.68 -0.80 1l3gA8 LYS 72 HE2 -0.32 0.02 0.03 -0.04 2.99 2.68 1l3gA8 LYS 72 HE3 -0.36 -0.04 -0.05 -0.04 2.99 2.51 1l3gA8 TYR 73 H 0.10 -0.10 -0.67 -0.55 8.29 7.07 1l3gA8 TYR 73 HA -0.08 0.20 0.52 -0.75 4.56 4.45 1l3gA8 TYR 73 HB2 -0.10 -0.10 -0.12 -0.04 3.06 2.69 1l3gA8 TYR 73 HB3 -0.05 0.16 -0.19 -0.04 2.98 2.87 1l3gA8 TYR 73 HD2 -0.14 -0.10 -0.07 -0.04 7.15 6.81 1l3gA8 TYR 73 HE2 -0.16 0.04 -0.05 -0.04 6.85 6.65 1l3gA8 GLN 74 H -0.14 0.12 -0.21 -0.55 8.47 7.68 1l3gA8 GLN 74 HA 0.09 0.08 0.78 -0.75 4.36 4.56 1l3gA8 GLN 74 HB2 -0.48 0.00 -0.03 -0.04 2.15 1.60 1l3gA8 GLN 74 HB3 0.11 -0.01 0.18 -0.04 2.02 2.25 1l3gA8 GLN 74 HG2 0.07 0.04 0.36 -0.04 2.40 2.83 1l3gA8 GLN 74 HG3 -0.06 -0.32 0.12 -0.04 2.39 2.10 1l3gA8 GLN 74 HE21 -0.48 0.11 0.04 -0.04 6.97 6.60 1l3gA8 GLN 74 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.53 1l3gA8 GLY 75 H -0.52 0.48 0.13 -0.55 8.43 7.97 1l3gA8 GLY 75 HA2 -0.37 -0.11 0.53 -0.51 4.01 3.54 1l3gA8 GLY 75 HA3 -0.22 0.09 0.51 -0.51 4.01 3.88 1l3gA8 THR 76 H -0.13 0.24 0.25 -0.55 8.28 8.10 1l3gA8 THR 76 HA -0.19 0.59 0.90 -0.75 4.39 4.93 1l3gA8 THR 76 HB 0.09 -0.14 0.25 -0.04 4.32 4.47 1l3gA8 THR 76 HG23 -0.34 0.02 -0.18 -0.04 1.22 0.68 1l3gA8 TRP 77 H -0.04 0.38 -0.24 -0.55 7.97 7.52 1l3gA8 TRP 77 HA 0.11 0.09 -0.85 -0.75 4.62 3.21 1l3gA8 TRP 77 HB2 0.21 -0.11 -0.47 -0.04 3.23 2.82 1l3gA8 TRP 77 HB3 0.09 0.06 -0.30 -0.04 3.23 3.04 1l3gA8 TRP 77 HD1 -0.06 -0.26 0.24 -0.04 7.22 7.09 1l3gA8 TRP 77 HE1 -0.17 -0.07 -0.04 -0.04 10.20 9.88 1l3gA8 TRP 77 HE3 0.02 0.12 -0.20 -0.04 7.59 7.49 1l3gA8 TRP 77 HZ2 -0.12 0.03 -0.10 -0.04 7.44 7.22 1l3gA8 TRP 77 HZ3 -0.02 0.01 -0.27 -0.04 7.13 6.81 1l3gA8 TRP 77 HH2 -0.04 0.04 -0.10 -0.04 7.19 7.05 1l3gA8 VAL 78 H 0.37 0.14 0.55 -0.55 8.24 8.75 1l3gA8 VAL 78 HA 0.41 0.32 0.77 -0.75 4.13 4.87 1l3gA8 VAL 78 HB 0.16 0.03 -0.01 -0.04 2.12 2.26 1l3gA8 VAL 78 HG13 0.23 0.02 -0.22 -0.04 0.97 0.96 1l3gA8 VAL 78 HG23 0.19 -0.06 0.04 -0.04 0.95 1.08 1l3gA8 PRO 79 HA -0.84 0.20 0.30 -0.51 4.44 3.59 1l3gA8 PRO 79 HB2 -0.24 -0.16 0.21 -0.04 2.28 2.05 1l3gA8 PRO 79 HB3 -0.71 0.16 0.14 -0.04 2.02 1.57 1l3gA8 PRO 79 HG2 -0.07 0.10 0.14 -0.04 2.03 2.15 1l3gA8 PRO 79 HG3 -0.58 0.12 0.12 -0.04 2.03 1.65 1l3gA8 PRO 79 HD2 0.14 0.10 0.22 -0.04 3.68 4.11 1l3gA8 PRO 79 HD3 0.58 0.25 0.24 -0.04 3.65 4.68 1l3gA8 LEU 80 H -0.21 0.84 0.35 -0.55 8.37 8.81 1l3gA8 LEU 80 HA 0.02 -0.16 0.41 -0.75 4.35 3.88 1l3gA8 LEU 80 HB2 0.05 0.00 0.15 -0.04 1.64 1.80 1l3gA8 LEU 80 HB3 -0.08 0.14 0.36 -0.04 1.64 2.02 1l3gA8 LEU 80 HG -0.07 -0.04 -0.52 -0.04 1.64 0.97 1l3gA8 LEU 80 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1l3gA8 LEU 80 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 1l3gA8 ASN 81 H -0.20 0.15 -0.40 -0.55 8.53 7.53 1l3gA8 ASN 81 HA -0.10 0.10 0.37 -0.75 4.76 4.38 1l3gA8 ASN 81 HB2 -0.19 -0.06 0.05 -0.04 2.88 2.64 1l3gA8 ASN 81 HB3 -0.12 0.04 -0.01 -0.04 2.79 2.66 1l3gA8 ASN 81 HD21 -0.12 -0.00 0.01 -0.04 7.03 6.87 1l3gA8 ASN 81 HD22 -0.12 0.03 0.00 -0.04 7.74 7.62 1l3gA8 ILE 82 H -0.10 0.31 -0.23 -0.55 8.25 7.67 1l3gA8 ILE 82 HA -0.03 0.20 0.78 -0.75 4.18 4.38 1l3gA8 ILE 82 HB -0.01 0.05 0.04 -0.04 1.89 1.93 1l3gA8 ILE 82 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.49 1l3gA8 ILE 82 HG13 -0.05 0.20 0.24 -0.04 1.21 1.55 1l3gA8 ILE 82 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 1l3gA8 ILE 82 HD13 0.05 0.01 -0.40 -0.04 0.88 0.50 1l3gA8 ALA 83 H -0.01 1.12 0.13 -0.55 8.40 9.09 1l3gA8 ALA 83 HA 0.08 0.06 0.34 -0.75 4.34 4.07 1l3gA8 ALA 83 HB3 0.09 0.03 -0.24 -0.04 1.41 1.26 1l3gA8 LYS 84 H 0.05 0.39 0.01 -0.55 8.42 8.31 1l3gA8 LYS 84 HA 0.30 -0.11 0.36 -0.75 4.32 4.11 1l3gA8 LYS 84 HB2 0.20 -0.03 0.05 -0.04 1.87 2.04 1l3gA8 LYS 84 HB3 -0.01 0.43 0.15 -0.04 1.79 2.32 1l3gA8 LYS 84 HG2 -0.30 -0.02 -0.47 -0.04 1.46 0.63 1l3gA8 LYS 84 HG3 -0.65 -0.00 -0.03 -0.04 1.46 0.74 1l3gA8 LYS 84 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 1l3gA8 LYS 84 HD3 -0.15 0.03 -0.12 -0.04 1.68 1.39 1l3gA8 LYS 84 HE2 -0.35 -0.03 -0.11 -0.04 2.99 2.46 1l3gA8 LYS 84 HE3 -0.47 0.05 -0.04 -0.04 2.99 2.49 1l3gA8 GLN 85 H -0.01 0.16 -0.76 -0.55 8.47 7.32 1l3gA8 GLN 85 HA -0.07 0.06 0.32 -0.75 4.36 3.92 1l3gA8 GLN 85 HB2 -0.06 0.04 0.07 -0.04 2.15 2.17 1l3gA8 GLN 85 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1l3gA8 GLN 85 HG2 -0.02 -0.03 -0.07 -0.04 2.40 2.24 1l3gA8 GLN 85 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.30 1l3gA8 GLN 85 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 1l3gA8 GLN 85 HE22 0.01 -0.04 -0.31 -0.04 7.69 7.31 1l3gA8 LEU 86 H 0.04 0.30 -0.48 -0.55 8.37 7.69 1l3gA8 LEU 86 HA 0.05 0.11 0.62 -0.75 4.35 4.37 1l3gA8 LEU 86 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 1l3gA8 LEU 86 HB3 0.07 -0.01 0.16 -0.04 1.64 1.81 1l3gA8 LEU 86 HG 0.06 -0.07 -0.10 -0.04 1.64 1.49 1l3gA8 LEU 86 HD13 0.06 -0.00 0.15 -0.04 0.93 1.10 1l3gA8 LEU 86 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1l3gA8 ALA 87 H 0.12 0.64 0.05 -0.55 8.40 8.66 1l3gA8 ALA 87 HA 0.14 0.08 0.65 -0.75 4.34 4.45 1l3gA8 ALA 87 HB3 0.12 0.02 0.01 -0.04 1.41 1.53 1l3gA8 GLU 88 H 0.43 0.18 0.11 -0.55 8.60 8.77 1l3gA8 GLU 88 HA 1.34 -0.09 0.28 -0.75 4.29 5.06 1l3gA8 GLU 88 HB2 -2.05 -0.05 0.07 -0.04 2.09 0.01 1l3gA8 GLU 88 HB3 -0.20 0.26 0.30 -0.04 1.99 2.30 1l3gA8 GLU 88 HG2 -0.09 0.00 -0.15 -0.04 2.34 2.06 1l3gA8 GLU 88 HG3 -0.18 -0.03 -0.55 -0.04 2.34 1.54 1l3gA8 LYS 89 H 0.13 -0.06 -1.53 -0.55 8.42 6.40 1l3gA8 LYS 89 HA -0.03 0.04 0.37 -0.75 4.32 3.94 1l3gA8 LYS 89 HB2 0.03 0.13 0.02 -0.04 1.87 2.01 1l3gA8 LYS 89 HB3 0.10 0.10 0.08 -0.04 1.79 2.04 1l3gA8 LYS 89 HG2 0.16 -0.07 0.07 -0.04 1.46 1.59 1l3gA8 LYS 89 HG3 0.02 0.00 0.00 -0.04 1.46 1.45 1l3gA8 LYS 89 HD2 0.11 -0.04 0.05 -0.04 1.69 1.76 1l3gA8 LYS 89 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1l3gA8 LYS 89 HE2 0.05 0.19 0.11 -0.04 2.99 3.29 1l3gA8 LYS 89 HE3 0.08 0.03 0.14 -0.04 2.99 3.20 1l3gA8 PHE 90 H 0.22 0.15 0.14 -0.55 8.34 8.30 1l3gA8 PHE 90 HA 0.08 0.18 0.79 -0.75 4.62 4.92 1l3gA8 PHE 90 HB2 0.03 -0.04 0.04 -0.04 3.15 3.13 1l3gA8 PHE 90 HB3 0.04 0.01 0.03 -0.04 3.06 3.10 1l3gA8 PHE 90 HD2 0.05 0.02 0.14 -0.04 7.28 7.45 1l3gA8 PHE 90 HE2 0.04 -0.02 0.04 -0.04 7.38 7.39 1l3gA8 PHE 90 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 1l3gA8 SER 91 H 0.22 0.23 0.05 -0.55 8.46 8.42 1l3gA8 SER 91 HA 0.13 0.08 0.45 -0.75 4.49 4.39 1l3gA8 SER 91 HB2 0.13 0.20 0.28 -0.04 3.95 4.52 1l3gA8 SER 91 HB3 0.14 -0.45 0.36 -0.04 3.93 3.95 1l3gA8 VAL 92 H 0.10 0.01 -0.06 -0.55 8.24 7.74 1l3gA8 VAL 92 HA 0.02 0.26 0.71 -0.75 4.13 4.36 1l3gA8 VAL 92 HB -0.17 -0.09 -0.04 -0.04 2.12 1.78 1l3gA8 VAL 92 HG13 -0.17 -0.00 0.08 -0.04 0.97 0.84 1l3gA8 VAL 92 HG23 -0.00 -0.10 -0.21 -0.04 0.95 0.61 1l3gA8 TYR 93 H 0.26 0.25 -0.52 -0.55 8.29 7.73 1l3gA8 TYR 93 HA 0.17 -0.05 0.15 -0.75 4.56 4.07 1l3gA8 TYR 93 HB2 0.39 0.63 0.20 -0.04 3.06 4.23 1l3gA8 TYR 93 HB3 0.14 0.01 -0.16 -0.04 2.98 2.93 1l3gA8 TYR 93 HD2 0.28 -0.03 -0.07 -0.04 7.15 7.28 1l3gA8 TYR 93 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80 1l3gA8 ASP 94 H -0.20 0.13 -0.37 -0.55 8.40 7.41 1l3gA8 ASP 94 HA -1.01 0.03 0.26 -0.75 4.63 3.15 1l3gA8 ASP 94 HB2 -0.07 0.02 0.01 -0.04 2.71 2.62 1l3gA8 ASP 94 HB3 -0.12 0.00 -0.03 -0.04 2.70 2.52 1l3gA8 GLN 95 H -0.19 0.09 -0.18 -0.55 8.47 7.64 1l3gA8 GLN 95 HA 0.06 -0.01 0.39 -0.75 4.36 4.04 1l3gA8 GLN 95 HB2 -0.16 0.04 0.17 -0.04 2.15 2.17 1l3gA8 GLN 95 HB3 -0.43 -0.05 0.00 -0.04 2.02 1.50 1l3gA8 GLN 95 HG2 0.20 -0.18 0.07 -0.04 2.40 2.46 1l3gA8 GLN 95 HG3 0.10 0.02 0.07 -0.04 2.39 2.54 1l3gA8 GLN 95 HE21 0.01 0.15 0.07 -0.04 6.97 7.15 1l3gA8 GLN 95 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 1l3gA8 LEU 96 H -0.69 0.55 -0.37 -0.55 8.37 7.31 1l3gA8 LEU 96 HA -1.18 -0.02 0.38 -0.75 4.35 2.78 1l3gA8 LEU 96 HB2 -2.74 0.06 0.01 -0.04 1.64 -1.07 1l3gA8 LEU 96 HB3 -1.09 -0.12 -0.04 -0.04 1.64 0.35 1l3gA8 LEU 96 HG -0.80 0.14 -0.71 -0.04 1.64 0.23 1l3gA8 LEU 96 HD13 -0.36 -0.05 -0.27 -0.04 0.93 0.22 1l3gA8 LEU 96 HD23 -1.02 0.03 -0.21 -0.04 0.89 -0.36 1l3gA8 LYS 97 H -0.07 0.47 -0.87 -0.55 8.42 7.39 1l3gA8 LYS 97 HA -0.01 -0.01 0.33 -0.75 4.32 3.89 1l3gA8 LYS 97 HB2 0.10 0.08 0.22 -0.04 1.87 2.23 1l3gA8 LYS 97 HB3 0.10 -0.08 0.05 -0.04 1.79 1.82 1l3gA8 LYS 97 HG2 0.00 -0.11 0.04 -0.04 1.46 1.36 1l3gA8 LYS 97 HG3 -0.22 0.05 0.11 -0.04 1.46 1.37 1l3gA8 LYS 97 HD2 -0.11 -0.10 0.03 -0.04 1.69 1.47 1l3gA8 LYS 97 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1l3gA8 LYS 97 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1l3gA8 LYS 97 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 1l3gA8 PRO 98 HA 0.20 0.08 0.41 -0.51 4.44 4.62 1l3gA8 PRO 98 HB2 0.77 -0.13 -0.35 -0.04 2.28 2.53 1l3gA8 PRO 98 HB3 0.20 0.32 0.16 -0.04 2.02 2.66 1l3gA8 PRO 98 HG2 0.19 0.15 -0.12 -0.04 2.03 2.22 1l3gA8 PRO 98 HG3 0.17 0.06 0.50 -0.04 2.03 2.72 1l3gA8 PRO 98 HD2 0.67 0.18 0.09 -0.04 3.68 4.59 1l3gA8 PRO 98 HD3 0.29 0.08 0.25 -0.04 3.65 4.23 1l3gA8 LEU 99 H 0.14 0.15 -0.26 -0.55 8.37 7.86 1l3gA8 LEU 99 HA 0.17 0.16 0.14 -0.75 4.35 4.07 1l3gA8 LEU 99 HB2 -0.46 -0.02 -0.03 -0.04 1.64 1.09 1l3gA8 LEU 99 HB3 -0.45 -0.01 -0.04 -0.04 1.64 1.10 1l3gA8 LEU 99 HG 0.06 0.02 -0.09 -0.04 1.64 1.59 1l3gA8 LEU 99 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1l3gA8 LEU 99 HD23 0.10 -0.01 -0.38 -0.04 0.89 0.56 1l3gA8 PHE 100 H 0.02 0.66 -0.47 -0.55 8.34 8.00 1l3gA8 PHE 100 HA -0.01 -0.12 0.30 -0.75 4.62 4.04 1l3gA8 PHE 100 HB2 0.03 0.46 0.22 -0.04 3.15 3.81 1l3gA8 PHE 100 HB3 0.07 -0.09 -0.04 -0.04 3.06 2.96 1l3gA8 PHE 100 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.22 1l3gA8 PHE 100 HE2 0.15 -0.06 0.05 -0.04 7.38 7.47 1l3gA8 PHE 100 HZ 0.04 -0.17 0.11 -0.04 7.32 7.25 1l3gA8 ASP 101 H 0.24 0.48 -0.18 -0.55 8.40 8.39 1l3gA8 ASP 101 HA 0.16 -0.07 0.39 -0.75 4.63 4.36 1l3gA8 ASP 101 HB2 0.11 -0.14 0.12 -0.04 2.71 2.77 1l3gA8 ASP 101 HB3 0.15 0.10 0.22 -0.04 2.70 3.12 1l3gA8 PHE 102 H 0.21 0.41 -0.71 -0.55 8.34 7.70 1l3gA8 PHE 102 HA -0.02 -0.10 0.40 -0.75 4.62 4.15 1l3gA8 PHE 102 HB2 -0.01 0.07 -0.68 -0.04 3.15 2.49 1l3gA8 PHE 102 HB3 -0.02 -0.05 0.01 -0.04 3.06 2.95 1l3gA8 PHE 102 HD2 -0.04 0.20 0.11 -0.04 7.28 7.50 1l3gA8 PHE 102 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 1l3gA8 PHE 102 HZ -0.04 -0.06 -0.01 -0.04 7.32 7.17 1l3gA8 THR 103 H -0.30 0.02 0.16 -0.55 8.28 7.61 1l3gA8 THR 103 HA -0.09 0.17 0.74 -0.75 4.39 4.45 1l3gA8 THR 103 HB 0.05 0.25 -0.15 -0.04 4.32 4.44 1l3gA8 THR 103 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.94 1l3gA8 GLN 104 H -0.56 0.02 0.13 -0.55 8.47 7.52 1l3gA8 GLN 104 HA -0.64 0.13 0.83 -0.75 4.36 3.93 1l3gA8 GLN 104 HB2 -0.23 -0.02 0.01 -0.04 2.15 1.87 1l3gA8 GLN 104 HB3 -0.43 -0.01 0.08 -0.04 2.02 1.61 1l3gA8 GLN 104 HG2 -0.15 0.12 0.04 -0.04 2.40 2.36 1l3gA8 GLN 104 HG3 -0.12 -0.04 0.03 -0.04 2.39 2.22 1l3gA8 GLN 104 HE21 -0.10 -0.06 -0.02 -0.04 6.97 6.74 1l3gA8 GLN 104 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 1l3gA8 THR 105 H -0.04 0.11 0.14 -0.55 8.28 7.94 1l3gA8 THR 105 HA -0.01 0.19 0.64 -0.75 4.39 4.46 1l3gA8 THR 105 HB 0.34 0.05 0.00 -0.04 4.32 4.67 1l3gA8 THR 105 HG23 0.18 -0.04 0.12 -0.04 1.22 1.44 1l3gA8 ASP 106 H 0.05 0.21 0.18 -0.55 8.40 8.29 1l3gA8 ASP 106 HA 0.02 0.18 0.60 -0.75 4.63 4.68 1l3gA8 ASP 106 HB2 0.04 -0.09 0.06 -0.04 2.71 2.68 1l3gA8 ASP 106 HB3 0.07 0.06 0.11 -0.04 2.70 2.90 1l3gA8 GLY 107 H 0.05 0.04 -0.18 -0.55 8.43 7.79 1l3gA8 GLY 107 HA2 0.04 -0.01 0.27 -0.51 4.01 3.79 1l3gA8 GLY 107 HA3 0.02 0.15 0.58 -0.51 4.01 4.26 1l3gA8 SER 108 H 0.03 -0.08 -0.60 -0.55 8.46 7.27 1l3gA8 SER 108 HA 0.02 0.05 0.45 -0.75 4.49 4.26 1l3gA8 SER 108 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 1l3gA8 SER 108 HB3 0.03 0.07 -0.01 -0.04 3.93 3.97 1l3gA8 ALA 109 H 0.01 0.03 0.10 -0.55 8.40 8.00 1l3gA8 ALA 109 HA 0.01 0.00 0.27 -0.75 4.34 3.87 1l3gA8 ALA 109 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1l3gA8 SER 110 H 0.01 0.02 0.08 -0.55 8.46 8.03 1l3gA8 SER 110 HA 0.03 0.11 0.52 -0.75 4.49 4.41 1l3gA8 SER 110 HB2 -0.00 -0.06 0.19 -0.04 3.95 4.04 1l3gA8 SER 110 HB3 0.00 0.05 0.04 -0.04 3.93 3.99 1l3gA8 PRO 111 HA 0.01 -0.00 0.30 -0.51 4.44 4.24 1l3gA8 PRO 111 HB2 0.01 0.18 0.03 -0.04 2.28 2.46 1l3gA8 PRO 111 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1l3gA8 PRO 111 HG2 0.06 0.04 0.02 -0.04 2.03 2.11 1l3gA8 PRO 111 HG3 0.05 -0.08 0.08 -0.04 2.03 2.03 1l3gA8 PRO 111 HD2 0.06 -0.09 0.28 -0.04 3.68 3.89 1l3gA8 PRO 111 HD3 0.04 0.92 0.38 -0.04 3.65 4.95 1l3gA8 PRO 112 HA -0.01 0.05 0.36 -0.51 4.44 4.34 1l3gA8 PRO 112 HB2 -0.04 0.07 -0.17 -0.04 2.28 2.10 1l3gA8 PRO 112 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1l3gA8 PRO 112 HG2 -0.03 0.05 -0.01 -0.04 2.03 1.99 1l3gA8 PRO 112 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 1l3gA8 PRO 112 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 1l3gA8 PRO 112 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 1l3gA8 PRO 113 HA 0.04 0.07 0.39 -0.51 4.44 4.43 1l3gA8 PRO 113 HB2 -0.10 -0.27 0.30 -0.04 2.28 2.18 1l3gA8 PRO 113 HB3 0.02 0.21 0.32 -0.04 2.02 2.53 1l3gA8 PRO 113 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 1l3gA8 PRO 113 HG3 0.02 0.08 0.14 -0.04 2.03 2.24 1l3gA8 PRO 113 HD2 -0.03 0.09 0.11 -0.04 3.68 3.82 1l3gA8 PRO 113 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1l3gA8 ALA 114 H -0.23 0.02 0.13 -0.55 8.40 7.77 1l3gA8 ALA 114 HA -0.18 0.12 0.32 -0.75 4.34 3.85 1l3gA8 ALA 114 HB3 -0.50 -0.03 0.09 -0.04 1.41 0.93 1l3gA8 PRO 115 HA -0.07 0.01 0.36 -0.51 4.44 4.22 1l3gA8 PRO 115 HB2 -0.14 0.07 -0.02 -0.04 2.28 2.15 1l3gA8 PRO 115 HB3 -0.07 0.03 0.12 -0.04 2.02 2.05 1l3gA8 PRO 115 HG2 -0.07 -0.03 0.04 -0.04 2.03 1.93 1l3gA8 PRO 115 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1l3gA8 PRO 115 HD2 -0.04 -0.06 0.18 -0.04 3.68 3.71 1l3gA8 PRO 115 HD3 -0.01 0.37 0.23 -0.04 3.65 4.20 1l3gA8 LYS 116 H -0.09 0.05 0.12 -0.55 8.42 7.95 1l3gA8 LYS 116 HA -0.04 0.03 0.39 -0.75 4.32 3.95 1l3gA8 LYS 116 HB2 -0.07 0.03 -0.07 -0.04 1.87 1.72 1l3gA8 LYS 116 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 1l3gA8 LYS 116 HG2 -0.06 -0.00 0.13 -0.04 1.46 1.49 1l3gA8 LYS 116 HG3 -0.07 -0.00 0.08 -0.04 1.46 1.42 1l3gA8 LYS 116 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1l3gA8 LYS 116 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1l3gA8 LYS 116 HE2 -0.05 0.04 0.00 -0.04 2.99 2.94 1l3gA8 LYS 116 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1l3gA8 HIS 117 H 0.08 0.04 0.13 -0.55 8.41 8.12 1l3gA8 HIS 117 HA -0.05 0.08 0.49 -0.75 4.63 4.40 1l3gA8 HIS 117 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 1l3gA8 HIS 117 HB3 0.01 -0.06 0.11 -0.04 3.20 3.22 1l3gA8 HIS 117 HD2 0.02 -0.04 0.00 -0.04 6.97 6.90 1l3gA8 HIS 117 HE1 0.06 -0.05 -0.07 -0.04 7.75 7.65 1l3gA8 HIS 118 H 0.07 0.10 0.14 -0.55 8.41 8.18 1l3gA8 HIS 118 HA 0.00 0.01 0.40 -0.75 4.63 4.29 1l3gA8 HIS 118 HB2 -0.04 -0.01 0.15 -0.04 3.26 3.32 1l3gA8 HIS 118 HB3 0.06 0.12 -0.06 -0.04 3.20 3.28 1l3gA8 HIS 118 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.90 1l3gA8 HIS 118 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.64 1l3gA8 HIS 119 H 0.11 0.05 0.16 -0.55 8.41 8.19 1l3gA8 HIS 119 HA -0.00 0.03 0.47 -0.75 4.63 4.37 1l3gA8 HIS 119 HB2 -0.02 -0.03 0.19 -0.04 3.26 3.36 1l3gA8 HIS 119 HB3 -0.03 0.03 0.03 -0.04 3.20 3.19 1l3gA8 HIS 119 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 1l3gA8 HIS 119 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.67 1l3gA8 ALA 120 H -0.00 0.03 0.13 -0.55 8.40 8.02 1l3gA8 ALA 120 HA 0.04 0.04 0.28 -0.75 4.34 3.95 1l3gA8 ALA 120 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 1l3gA8 SER 121 H 0.02 0.09 0.07 -0.55 8.46 8.10 1l3gA8 SER 121 HA -0.02 0.22 0.72 -0.75 4.49 4.66 1l3gA8 SER 121 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 1l3gA8 SER 121 HB3 0.01 -0.04 0.23 -0.04 3.93 4.08 1l3gA8 LYS 122 H -0.02 0.33 -0.11 -0.55 8.42 8.07 1l3gA8 LYS 122 HA -0.01 0.08 0.57 -0.75 4.32 4.20 1l3gA8 LYS 122 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 1l3gA8 LYS 122 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.86 1l3gA8 LYS 122 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.31 1l3gA8 LYS 122 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.43 1l3gA8 LYS 122 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.54 1l3gA8 LYS 122 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1l3gA8 LYS 122 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1l3gA8 LYS 122 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1l3gA8 VAL 123 H -0.01 0.23 0.14 -0.55 8.24 8.05 1l3gA8 VAL 123 HA -0.01 0.02 0.38 -0.75 4.13 3.77 1l3gA8 VAL 123 HB -0.00 0.06 0.10 -0.04 2.12 2.24 1l3gA8 VAL 123 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 1l3gA8 VAL 123 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.89 1l3gA8 ASP 124 H -0.01 0.09 0.08 -0.55 8.40 8.02 1l3gA8 ASP 124 HA -0.01 0.12 0.21 -0.75 4.63 4.20 1l3gA8 ASP 124 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1l3gA8 ASP 124 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75