============================================================================= 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 1.867 -4.140 4.712 -99.200 -91.000 TYR 9 0.840 -1.938 -3.652 -8.975 -99.200 -91.000 TYR 15 0.840 -2.569 3.815 -1.799 -99.200 -91.000 PHE 17 1.000 -5.494 -1.244 1.177 -99.200 -91.000 HIS 19 0.900 -8.167 -3.673 5.529 -99.200 -91.000 TRP 32 1.040 -10.544 3.729 -8.879 -99.200 -91.000 TRP6 32 1.020 -10.719 2.903 -11.122 -99.200 -91.000 HIS 37 0.900 -11.697 -3.264 3.414 -99.200 -91.000 PHE 44 1.000 -20.556 -12.326 5.882 -99.200 -91.000 HIS 62 0.900 -19.617 -3.451 -11.408 -99.200 -91.000 PHE 69 1.000 -4.554 -8.533 -14.834 -99.200 -91.000 TYR 72 0.840 -2.802 -9.135 -2.617 -99.200 -91.000 TRP 76 1.040 -10.893 -2.536 -8.738 -99.200 -91.000 TRP6 76 1.020 -8.692 -2.051 -9.554 -99.200 -91.000 PHE 89 1.000 -23.652 1.475 11.458 -99.200 -91.000 TYR 92 0.840 -17.307 -0.202 12.936 -99.200 -91.000 PHE 99 1.000 -12.216 4.874 6.066 -99.200 -91.000 PHE 101 1.000 -0.914 5.385 7.195 -99.200 -91.000 HIS 116 0.900 10.532 -10.040 -1.845 -99.200 -91.000 HIS 117 0.900 16.345 -12.653 1.019 -99.200 -91.000 HIS 118 0.900 17.586 -5.024 -3.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA17 SER 2 H 0.00 0.10 0.10 -0.55 8.46 8.11 1l3gA17 SER 2 HA 0.05 -0.05 0.17 -0.75 4.49 3.90 1l3gA17 SER 2 HB2 0.04 0.01 0.07 -0.04 3.95 4.02 1l3gA17 SER 2 HB3 0.11 -0.01 0.19 -0.04 3.93 4.17 1l3gA17 ASN 3 H -0.07 0.11 0.10 -0.55 8.53 8.12 1l3gA17 ASN 3 HA -0.16 0.20 0.76 -0.75 4.76 4.81 1l3gA17 ASN 3 HB2 -0.07 -0.02 0.09 -0.04 2.88 2.83 1l3gA17 ASN 3 HB3 -0.06 0.08 0.20 -0.04 2.79 2.96 1l3gA17 ASN 3 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 1l3gA17 ASN 3 HD22 -0.04 0.01 0.04 -0.04 7.74 7.71 1l3gA17 GLN 4 H -0.26 -0.06 -0.42 -0.55 8.47 7.19 1l3gA17 GLN 4 HA -0.27 0.09 0.39 -0.75 4.36 3.81 1l3gA17 GLN 4 HB2 -0.38 0.01 -0.06 -0.04 2.15 1.67 1l3gA17 GLN 4 HB3 -0.27 0.00 0.04 -0.04 2.02 1.75 1l3gA17 GLN 4 HG2 -0.16 0.06 -0.01 -0.04 2.40 2.25 1l3gA17 GLN 4 HG3 -0.15 -0.10 -0.04 -0.04 2.39 2.06 1l3gA17 GLN 4 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.94 1l3gA17 GLN 4 HE22 0.06 0.03 -0.02 -0.04 7.69 7.71 1l3gA17 ILE 5 H -0.34 0.14 0.02 -0.55 8.25 7.52 1l3gA17 ILE 5 HA -0.05 0.11 0.85 -0.75 4.18 4.34 1l3gA17 ILE 5 HB -0.23 -0.04 0.10 -0.04 1.89 1.69 1l3gA17 ILE 5 HG12 -0.27 -0.00 0.06 -0.04 1.49 1.24 1l3gA17 ILE 5 HG13 -0.83 0.02 -0.02 -0.04 1.21 0.33 1l3gA17 ILE 5 HG23 -0.01 0.05 -0.00 -0.04 0.93 0.92 1l3gA17 ILE 5 HD13 0.05 0.00 -0.26 -0.04 0.88 0.64 1l3gA17 TYR 6 H -0.25 0.23 0.16 -0.55 8.29 7.88 1l3gA17 TYR 6 HA 0.06 0.01 0.44 -0.75 4.56 4.31 1l3gA17 TYR 6 HB2 0.10 0.57 0.32 -0.04 3.06 4.00 1l3gA17 TYR 6 HB3 0.04 -0.17 0.21 -0.04 2.98 3.02 1l3gA17 TYR 6 HD2 0.01 0.00 -0.06 -0.04 7.15 7.06 1l3gA17 TYR 6 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 1l3gA17 SER 7 H 0.13 0.16 0.38 -0.55 8.46 8.60 1l3gA17 SER 7 HA 0.02 -0.02 1.14 -0.75 4.49 4.88 1l3gA17 SER 7 HB2 -0.61 -0.05 0.08 -0.04 3.95 3.33 1l3gA17 SER 7 HB3 -0.12 -0.04 0.11 -0.04 3.93 3.85 1l3gA17 ALA 8 H -0.03 1.10 1.26 -0.55 8.40 10.18 1l3gA17 ALA 8 HA -0.13 0.12 0.84 -0.75 4.34 4.41 1l3gA17 ALA 8 HB3 -0.12 -0.04 -0.37 -0.04 1.41 0.85 1l3gA17 ARG 9 H -0.28 0.24 0.10 -0.55 8.46 7.96 1l3gA17 ARG 9 HA -0.31 -0.07 0.93 -0.75 4.34 4.14 1l3gA17 ARG 9 HB2 -0.07 -0.09 0.13 -0.04 1.90 1.83 1l3gA17 ARG 9 HB3 -0.12 -0.00 -0.24 -0.04 1.80 1.40 1l3gA17 ARG 9 HG2 -0.04 0.01 -0.09 -0.04 1.67 1.50 1l3gA17 ARG 9 HG3 -0.04 -0.06 -0.16 -0.04 1.67 1.37 1l3gA17 ARG 9 HD2 0.03 -0.17 -0.48 -0.04 3.22 2.57 1l3gA17 ARG 9 HD3 0.00 0.06 -0.67 -0.04 3.22 2.57 1l3gA17 TYR 10 H 0.09 0.24 0.14 -0.55 8.29 8.21 1l3gA17 TYR 10 HA 0.03 0.19 0.79 -0.75 4.56 4.81 1l3gA17 TYR 10 HB2 0.06 -0.01 0.05 -0.04 3.06 3.12 1l3gA17 TYR 10 HB3 0.02 0.12 -0.04 -0.04 2.98 3.04 1l3gA17 TYR 10 HD2 0.02 0.12 0.03 -0.04 7.15 7.27 1l3gA17 TYR 10 HE2 0.05 0.01 -0.16 -0.04 6.85 6.71 1l3gA17 SER 11 H 0.17 0.21 0.15 -0.55 8.46 8.44 1l3gA17 SER 11 HA 0.05 0.08 0.35 -0.75 4.49 4.21 1l3gA17 SER 11 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 1l3gA17 SER 11 HB3 0.09 -0.08 -0.61 -0.04 3.93 3.28 1l3gA17 GLY 12 H 0.09 0.05 -0.47 -0.55 8.43 7.55 1l3gA17 GLY 12 HA2 0.04 0.01 0.23 -0.51 4.01 3.79 1l3gA17 GLY 12 HA3 0.04 0.11 0.45 -0.51 4.01 4.10 1l3gA17 VAL 13 H 0.15 0.39 -0.87 -0.55 8.24 7.36 1l3gA17 VAL 13 HA 0.03 0.06 0.63 -0.75 4.13 4.09 1l3gA17 VAL 13 HB 0.24 -0.10 -0.09 -0.04 2.12 2.13 1l3gA17 VAL 13 HG13 -0.11 -0.04 0.04 -0.04 0.97 0.82 1l3gA17 VAL 13 HG23 0.19 0.20 0.02 -0.04 0.95 1.32 1l3gA17 ASP 14 H 0.02 0.02 0.24 -0.55 8.40 8.13 1l3gA17 ASP 14 HA -0.03 0.11 0.97 -0.75 4.63 4.93 1l3gA17 ASP 14 HB2 0.01 0.10 -0.02 -0.04 2.71 2.76 1l3gA17 ASP 14 HB3 0.05 -0.11 0.22 -0.04 2.70 2.82 1l3gA17 VAL 15 H -0.11 0.77 1.05 -0.55 8.24 9.40 1l3gA17 VAL 15 HA 0.39 0.27 1.01 -0.75 4.13 5.04 1l3gA17 VAL 15 HB 0.34 0.04 -0.03 -0.04 2.12 2.43 1l3gA17 VAL 15 HG13 0.29 -0.07 -0.46 -0.04 0.97 0.69 1l3gA17 VAL 15 HG23 -0.17 -0.07 -0.49 -0.04 0.95 0.18 1l3gA17 TYR 16 H 0.69 -0.08 0.35 -0.55 8.29 8.69 1l3gA17 TYR 16 HA 0.24 -0.16 1.20 -0.75 4.56 5.08 1l3gA17 TYR 16 HB2 0.67 -0.12 0.15 -0.04 3.06 3.73 1l3gA17 TYR 16 HB3 0.32 0.34 0.10 -0.04 2.98 3.71 1l3gA17 TYR 16 HD2 0.07 -0.19 -0.20 -0.04 7.15 6.79 1l3gA17 TYR 16 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 1l3gA17 GLU 17 H 0.42 0.37 -0.73 -0.55 8.60 8.11 1l3gA17 GLU 17 HA -0.29 0.16 0.64 -0.75 4.29 4.05 1l3gA17 GLU 17 HB2 0.18 -0.02 -0.16 -0.04 2.09 2.05 1l3gA17 GLU 17 HB3 0.17 -0.04 -0.37 -0.04 1.99 1.71 1l3gA17 GLU 17 HG2 0.15 0.20 -0.28 -0.04 2.34 2.37 1l3gA17 GLU 17 HG3 0.37 -0.15 -0.27 -0.04 2.34 2.25 1l3gA17 PHE 18 H -1.21 0.18 0.26 -0.55 8.34 7.01 1l3gA17 PHE 18 HA -0.32 0.16 1.02 -0.75 4.62 4.73 1l3gA17 PHE 18 HB2 -0.43 0.08 -0.05 -0.04 3.15 2.72 1l3gA17 PHE 18 HB3 -0.16 -0.01 0.16 -0.04 3.06 3.01 1l3gA17 PHE 18 HD2 0.22 0.06 -0.57 -0.04 7.28 6.95 1l3gA17 PHE 18 HE2 0.29 -0.38 -0.26 -0.04 7.38 6.99 1l3gA17 PHE 18 HZ 0.16 -0.31 -0.10 -0.04 7.32 7.04 1l3gA17 ILE 19 H -0.34 0.26 0.17 -0.55 8.25 7.79 1l3gA17 ILE 19 HA -0.30 0.17 -0.17 -0.75 4.18 3.12 1l3gA17 ILE 19 HB -0.22 0.09 0.22 -0.04 1.89 1.94 1l3gA17 ILE 19 HG12 -0.07 0.04 -0.01 -0.04 1.49 1.41 1l3gA17 ILE 19 HG13 -0.14 -0.07 -0.11 -0.04 1.21 0.85 1l3gA17 ILE 19 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1l3gA17 ILE 19 HD13 -0.15 -0.01 -0.31 -0.04 0.88 0.38 1l3gA17 HIS 20 H -0.17 0.51 0.43 -0.55 8.41 8.64 1l3gA17 HIS 20 HA -0.06 0.23 0.69 -0.75 4.63 4.73 1l3gA17 HIS 20 HB2 -0.44 -0.00 -0.08 -0.04 3.26 2.70 1l3gA17 HIS 20 HB3 -0.31 -0.27 0.17 -0.04 3.20 2.75 1l3gA17 HIS 20 HD2 -0.00 0.10 0.22 -0.04 6.97 7.24 1l3gA17 HIS 20 HE1 0.26 -0.07 -0.09 -0.04 7.75 7.81 1l3gA17 SER 21 H 0.17 0.16 0.14 -0.55 8.46 8.39 1l3gA17 SER 21 HA 0.10 0.14 0.46 -0.75 4.49 4.43 1l3gA17 SER 21 HB2 0.17 -0.03 -0.05 -0.04 3.95 4.00 1l3gA17 SER 21 HB3 0.16 0.16 0.17 -0.04 3.93 4.38 1l3gA17 THR 22 H 0.05 0.04 -0.22 -0.55 8.28 7.60 1l3gA17 THR 22 HA 0.02 0.17 0.59 -0.75 4.39 4.42 1l3gA17 THR 22 HB 0.07 -0.14 -0.11 -0.04 4.32 4.10 1l3gA17 THR 22 HG23 -0.06 0.00 -0.26 -0.04 1.22 0.86 1l3gA17 GLY 23 H -0.04 0.25 -0.83 -0.55 8.43 7.26 1l3gA17 GLY 23 HA2 -0.12 0.10 0.31 -0.51 4.01 3.79 1l3gA17 GLY 23 HA3 -0.16 0.14 0.73 -0.51 4.01 4.21 1l3gA17 SER 24 H -0.48 0.17 0.13 -0.55 8.46 7.73 1l3gA17 SER 24 HA -0.42 0.16 -0.19 -0.75 4.49 3.29 1l3gA17 SER 24 HB2 -1.17 -0.01 0.07 -0.04 3.95 2.80 1l3gA17 SER 24 HB3 -1.36 -0.05 -0.14 -0.04 3.93 2.33 1l3gA17 ILE 25 H -0.76 0.23 0.46 -0.55 8.25 7.62 1l3gA17 ILE 25 HA -0.31 0.19 0.86 -0.75 4.18 4.17 1l3gA17 ILE 25 HB -0.59 -0.00 0.12 -0.04 1.89 1.38 1l3gA17 ILE 25 HG12 -0.18 0.04 -0.44 -0.04 1.49 0.88 1l3gA17 ILE 25 HG13 -0.05 0.29 -0.20 -0.04 1.21 1.21 1l3gA17 ILE 25 HG23 0.37 -0.02 -0.13 -0.04 0.93 1.11 1l3gA17 ILE 25 HD13 -0.82 -0.06 -0.09 -0.04 0.88 -0.13 1l3gA17 MET 26 H -0.12 0.13 -0.02 -0.55 8.47 7.91 1l3gA17 MET 26 HA 0.03 1.16 1.23 -0.75 4.52 6.18 1l3gA17 MET 26 HB2 0.10 -0.20 -0.07 -0.04 2.15 1.94 1l3gA17 MET 26 HB3 0.26 -0.03 -0.12 -0.04 2.03 2.09 1l3gA17 MET 26 HG2 0.10 0.20 -0.58 -0.04 2.63 2.30 1l3gA17 MET 26 HG3 0.03 -0.09 -0.49 -0.04 2.56 1.96 1l3gA17 MET 26 HE3 0.20 0.01 -0.23 -0.04 2.10 2.05 1l3gA17 LYS 27 H 0.51 -0.01 0.28 -0.55 8.42 8.65 1l3gA17 LYS 27 HA 0.47 0.23 0.91 -0.75 4.32 5.18 1l3gA17 LYS 27 HB2 0.24 0.28 -0.11 -0.04 1.87 2.24 1l3gA17 LYS 27 HB3 0.34 -0.10 0.04 -0.04 1.79 2.03 1l3gA17 LYS 27 HG2 0.04 0.01 -0.83 -0.04 1.46 0.64 1l3gA17 LYS 27 HG3 -0.07 0.03 -0.11 -0.04 1.46 1.26 1l3gA17 LYS 27 HD2 0.09 -0.31 0.13 -0.04 1.69 1.55 1l3gA17 LYS 27 HD3 -0.69 0.05 -0.17 -0.04 1.68 0.84 1l3gA17 LYS 27 HE2 -2.18 0.04 -0.05 -0.04 2.99 0.76 1l3gA17 LYS 27 HE3 -0.51 0.05 -0.05 -0.04 2.99 2.44 1l3gA17 ARG 28 H 0.00 0.15 0.22 -0.55 8.46 8.28 1l3gA17 ARG 28 HA -0.26 0.16 0.57 -0.75 4.34 4.06 1l3gA17 ARG 28 HB2 -2.29 0.14 0.03 -0.04 1.90 -0.25 1l3gA17 ARG 28 HB3 -3.26 -0.35 0.15 -0.04 1.80 -1.69 1l3gA17 ARG 28 HG2 -2.82 0.02 -0.02 -0.04 1.67 -1.19 1l3gA17 ARG 28 HG3 -0.84 -0.13 -0.17 -0.04 1.67 0.49 1l3gA17 ARG 28 HD2 -0.82 0.05 0.03 -0.04 3.22 2.44 1l3gA17 ARG 28 HD3 -0.79 0.04 0.02 -0.04 3.22 2.45 1l3gA17 LYS 29 H -0.09 0.20 0.33 -0.55 8.42 8.30 1l3gA17 LYS 29 HA 0.08 0.09 0.47 -0.75 4.32 4.21 1l3gA17 LYS 29 HB2 0.12 0.13 0.29 -0.04 1.87 2.37 1l3gA17 LYS 29 HB3 0.01 -0.42 0.42 -0.04 1.79 1.76 1l3gA17 LYS 29 HG2 0.07 0.02 0.04 -0.04 1.46 1.55 1l3gA17 LYS 29 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 1l3gA17 LYS 29 HD2 0.05 0.02 -0.46 -0.04 1.69 1.27 1l3gA17 LYS 29 HD3 0.07 -0.03 0.36 -0.04 1.68 2.05 1l3gA17 LYS 29 HE2 0.07 0.02 0.03 -0.04 2.99 3.07 1l3gA17 LYS 29 HE3 0.12 -0.03 0.01 -0.04 2.99 3.05 1l3gA17 LYS 30 H -0.12 0.01 0.01 -0.55 8.42 7.76 1l3gA17 LYS 30 HA 0.07 0.12 0.38 -0.75 4.32 4.14 1l3gA17 LYS 30 HB2 0.15 -0.17 0.11 -0.04 1.87 1.91 1l3gA17 LYS 30 HB3 0.19 0.10 0.04 -0.04 1.79 2.08 1l3gA17 LYS 30 HG2 0.00 0.02 0.12 -0.04 1.46 1.56 1l3gA17 LYS 30 HG3 -0.13 -0.07 0.11 -0.04 1.46 1.33 1l3gA17 LYS 30 HD2 0.09 0.04 0.03 -0.04 1.69 1.80 1l3gA17 LYS 30 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 1l3gA17 LYS 30 HE2 0.14 -0.02 0.01 -0.04 2.99 3.08 1l3gA17 LYS 30 HE3 0.06 0.05 0.00 -0.04 2.99 3.06 1l3gA17 ASP 31 H 0.69 -0.06 -0.21 -0.55 8.40 8.28 1l3gA17 ASP 31 HA 0.22 0.29 0.82 -0.75 4.63 5.21 1l3gA17 ASP 31 HB2 0.71 -0.04 -0.02 -0.04 2.71 3.32 1l3gA17 ASP 31 HB3 -0.42 -0.11 -0.02 -0.04 2.70 2.12 1l3gA17 ASP 32 H 0.15 0.12 -0.39 -0.55 8.40 7.74 1l3gA17 ASP 32 HA 0.03 0.19 0.36 -0.75 4.63 4.46 1l3gA17 ASP 32 HB2 0.09 0.05 -0.06 -0.04 2.71 2.75 1l3gA17 ASP 32 HB3 -0.03 -0.06 0.16 -0.04 2.70 2.73 1l3gA17 TRP 33 H 0.11 -0.01 0.06 -0.55 7.97 7.58 1l3gA17 TRP 33 HA -0.02 0.11 0.52 -0.75 4.62 4.48 1l3gA17 TRP 33 HB2 -0.30 -0.06 -0.16 -0.04 3.23 2.67 1l3gA17 TRP 33 HB3 -0.22 0.00 -0.45 -0.04 3.23 2.53 1l3gA17 TRP 33 HD1 -0.09 -0.07 -1.22 -0.04 7.22 5.80 1l3gA17 TRP 33 HE1 -0.11 -0.07 0.07 -0.04 10.20 10.05 1l3gA17 TRP 33 HE3 -1.18 0.09 -0.11 -0.04 7.59 6.35 1l3gA17 TRP 33 HZ2 -0.14 0.02 -0.03 -0.04 7.44 7.26 1l3gA17 TRP 33 HZ3 -0.42 0.07 -0.05 -0.04 7.13 6.69 1l3gA17 TRP 33 HH2 -0.17 0.06 -0.03 -0.04 7.19 7.01 1l3gA17 VAL 34 H 0.31 0.75 0.70 -0.55 8.24 9.45 1l3gA17 VAL 34 HA 0.41 0.26 0.85 -0.75 4.13 4.90 1l3gA17 VAL 34 HB 0.23 -0.05 -0.17 -0.04 2.12 2.10 1l3gA17 VAL 34 HG13 0.35 0.03 -0.11 -0.04 0.97 1.20 1l3gA17 VAL 34 HG23 0.18 0.12 -0.14 -0.04 0.95 1.06 1l3gA17 ASN 35 H 0.34 0.25 0.07 -0.55 8.53 8.64 1l3gA17 ASN 35 HA 0.33 0.05 -0.99 -0.75 4.76 3.40 1l3gA17 ASN 35 HB2 0.17 -0.22 0.27 -0.04 2.88 3.06 1l3gA17 ASN 35 HB3 0.09 0.73 0.26 -0.04 2.79 3.83 1l3gA17 ASN 35 HD21 0.01 0.16 0.22 -0.04 7.03 7.38 1l3gA17 ASN 35 HD22 -0.06 -0.58 0.23 -0.04 7.74 7.30 1l3gA17 ALA 36 H 0.27 1.15 0.83 -0.55 8.40 10.10 1l3gA17 ALA 36 HA 0.12 -0.02 0.30 -0.75 4.34 3.99 1l3gA17 ALA 36 HB3 0.13 0.04 0.09 -0.04 1.41 1.64 1l3gA17 THR 37 H 0.14 0.14 -0.85 -0.55 8.28 7.15 1l3gA17 THR 37 HA 0.08 -0.09 0.44 -0.75 4.39 4.06 1l3gA17 THR 37 HB 0.10 0.08 0.09 -0.04 4.32 4.55 1l3gA17 THR 37 HG23 0.08 0.02 -0.14 -0.04 1.22 1.13 1l3gA17 HIS 38 H 0.22 0.57 0.01 -0.55 8.41 8.66 1l3gA17 HIS 38 HA 0.08 -0.01 0.34 -0.75 4.63 4.29 1l3gA17 HIS 38 HB2 0.11 0.01 0.05 -0.04 3.26 3.39 1l3gA17 HIS 38 HB3 0.13 0.05 0.01 -0.04 3.20 3.35 1l3gA17 HIS 38 HD2 0.04 -0.06 0.12 -0.04 6.97 7.02 1l3gA17 HIS 38 HE1 -0.20 0.05 -0.16 -0.04 7.75 7.40 1l3gA17 ILE 39 H 0.08 0.18 -0.60 -0.55 8.25 7.36 1l3gA17 ILE 39 HA -0.15 0.05 0.49 -0.75 4.18 3.81 1l3gA17 ILE 39 HB 0.04 -0.06 0.01 -0.04 1.89 1.85 1l3gA17 ILE 39 HG12 0.01 0.17 -0.18 -0.04 1.49 1.45 1l3gA17 ILE 39 HG13 -0.15 -0.01 -0.21 -0.04 1.21 0.81 1l3gA17 ILE 39 HG23 0.00 0.03 -0.28 -0.04 0.93 0.64 1l3gA17 ILE 39 HD13 0.09 -0.01 -0.34 -0.04 0.88 0.58 1l3gA17 LEU 40 H 0.03 1.23 0.29 -0.55 8.37 9.37 1l3gA17 LEU 40 HA -0.03 0.18 0.59 -0.75 4.35 4.33 1l3gA17 LEU 40 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1l3gA17 LEU 40 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.44 1l3gA17 LEU 40 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 1l3gA17 LEU 40 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 1l3gA17 LEU 40 HD23 -0.01 0.02 -0.42 -0.04 0.89 0.44 1l3gA17 LYS 41 H 0.04 0.19 0.27 -0.55 8.42 8.36 1l3gA17 LYS 41 HA -0.00 -0.07 0.38 -0.75 4.32 3.88 1l3gA17 LYS 41 HB2 0.06 -0.03 0.06 -0.04 1.87 1.92 1l3gA17 LYS 41 HB3 0.08 -0.31 0.40 -0.04 1.79 1.93 1l3gA17 LYS 41 HG2 0.10 0.04 -0.26 -0.04 1.46 1.30 1l3gA17 LYS 41 HG3 0.13 -0.06 -0.01 -0.04 1.46 1.48 1l3gA17 LYS 41 HD2 0.08 0.10 -0.03 -0.04 1.69 1.80 1l3gA17 LYS 41 HD3 0.10 -0.15 -0.01 -0.04 1.68 1.58 1l3gA17 LYS 41 HE2 0.07 -0.08 0.01 -0.04 2.99 2.95 1l3gA17 LYS 41 HE3 0.06 0.06 -0.02 -0.04 2.99 3.05 1l3gA17 ALA 42 H 0.06 0.30 -0.55 -0.55 8.40 7.66 1l3gA17 ALA 42 HA 0.16 -0.04 0.40 -0.75 4.34 4.10 1l3gA17 ALA 42 HB3 0.15 -0.16 0.06 -0.04 1.41 1.43 1l3gA17 ALA 43 H -0.07 0.18 -0.65 -0.55 8.40 7.31 1l3gA17 ALA 43 HA -0.06 0.19 0.85 -0.75 4.34 4.57 1l3gA17 ALA 43 HB3 -0.04 0.09 0.16 -0.04 1.41 1.57 1l3gA17 ASN 44 H -0.42 -0.01 -0.23 -0.55 8.53 7.33 1l3gA17 ASN 44 HA -0.90 0.16 0.84 -0.75 4.76 4.10 1l3gA17 ASN 44 HB2 -0.22 -0.08 0.01 -0.04 2.88 2.55 1l3gA17 ASN 44 HB3 -0.22 0.14 -0.15 -0.04 2.79 2.52 1l3gA17 ASN 44 HD21 -0.00 0.15 0.03 -0.04 7.03 7.16 1l3gA17 ASN 44 HD22 -0.07 -0.17 -0.30 -0.04 7.74 7.16 1l3gA17 PHE 45 H -0.20 0.04 0.22 -0.55 8.34 7.85 1l3gA17 PHE 45 HA 0.03 0.10 0.41 -0.75 4.62 4.41 1l3gA17 PHE 45 HB2 0.02 -0.07 0.39 -0.04 3.15 3.45 1l3gA17 PHE 45 HB3 0.02 -0.07 0.10 -0.04 3.06 3.06 1l3gA17 PHE 45 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 1l3gA17 PHE 45 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 1l3gA17 PHE 45 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 1l3gA17 ALA 46 H 0.16 0.22 0.10 -0.55 8.40 8.34 1l3gA17 ALA 46 HA 0.07 0.02 0.66 -0.75 4.34 4.34 1l3gA17 ALA 46 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1l3gA17 LYS 47 H 0.07 0.09 0.20 -0.55 8.42 8.22 1l3gA17 LYS 47 HA 0.05 0.27 0.68 -0.75 4.32 4.56 1l3gA17 LYS 47 HB2 0.10 0.11 -0.37 -0.04 1.87 1.68 1l3gA17 LYS 47 HB3 0.08 -0.15 0.02 -0.04 1.79 1.69 1l3gA17 LYS 47 HG2 0.04 -0.27 0.19 -0.04 1.46 1.38 1l3gA17 LYS 47 HG3 0.04 0.14 0.10 -0.04 1.46 1.70 1l3gA17 LYS 47 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1l3gA17 LYS 47 HD3 0.07 0.08 -0.02 -0.04 1.68 1.76 1l3gA17 LYS 47 HE2 0.07 0.06 0.01 -0.04 2.99 3.09 1l3gA17 LYS 47 HE3 0.04 -0.17 0.07 -0.04 2.99 2.89 1l3gA17 ALA 48 H 0.03 0.27 0.15 -0.55 8.40 8.30 1l3gA17 ALA 48 HA 0.02 0.09 0.36 -0.75 4.34 4.06 1l3gA17 ALA 48 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1l3gA17 LYS 49 H 0.04 0.03 -0.54 -0.55 8.42 7.39 1l3gA17 LYS 49 HA 0.01 0.09 0.46 -0.75 4.32 4.13 1l3gA17 LYS 49 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1l3gA17 LYS 49 HB3 0.01 0.11 -0.05 -0.04 1.79 1.83 1l3gA17 LYS 49 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 1l3gA17 LYS 49 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 1l3gA17 LYS 49 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 1l3gA17 LYS 49 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1l3gA17 LYS 49 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1l3gA17 LYS 49 HE3 0.09 0.05 0.03 -0.04 2.99 3.12 1l3gA17 ARG 50 H 0.03 0.02 -0.02 -0.55 8.46 7.95 1l3gA17 ARG 50 HA 0.00 0.00 0.33 -0.75 4.34 3.92 1l3gA17 ARG 50 HB2 0.05 0.46 0.52 -0.04 1.90 2.88 1l3gA17 ARG 50 HB3 0.04 0.08 0.13 -0.04 1.80 2.00 1l3gA17 ARG 50 HG2 0.02 -0.06 0.00 -0.04 1.67 1.59 1l3gA17 ARG 50 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.53 1l3gA17 ARG 50 HD2 0.03 -0.02 -0.18 -0.04 3.22 3.01 1l3gA17 ARG 50 HD3 0.05 -0.03 -0.08 -0.04 3.22 3.12 1l3gA17 THR 51 H 0.02 0.42 -0.54 -0.55 8.28 7.63 1l3gA17 THR 51 HA 0.01 0.03 0.39 -0.75 4.39 4.06 1l3gA17 THR 51 HB 0.01 0.19 0.10 -0.04 4.32 4.58 1l3gA17 THR 51 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1l3gA17 ARG 52 H 0.00 0.35 -0.21 -0.55 8.46 8.05 1l3gA17 ARG 52 HA -0.01 0.13 0.68 -0.75 4.34 4.38 1l3gA17 ARG 52 HB2 -0.00 0.04 0.10 -0.04 1.90 2.00 1l3gA17 ARG 52 HB3 -0.00 -0.03 0.28 -0.04 1.80 2.01 1l3gA17 ARG 52 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1l3gA17 ARG 52 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1l3gA17 ARG 52 HD2 -0.01 -0.00 -0.12 -0.04 3.22 3.05 1l3gA17 ARG 52 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1l3gA17 ILE 53 H -0.01 0.43 0.21 -0.55 8.25 8.33 1l3gA17 ILE 53 HA -0.02 0.05 0.32 -0.75 4.18 3.78 1l3gA17 ILE 53 HB -0.03 0.04 0.02 -0.04 1.89 1.88 1l3gA17 ILE 53 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 1l3gA17 ILE 53 HG13 -0.02 0.04 -0.31 -0.04 1.21 0.88 1l3gA17 ILE 53 HG23 -0.02 0.16 0.13 -0.04 0.93 1.16 1l3gA17 ILE 53 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.56 1l3gA17 LEU 54 H -0.01 0.24 -0.35 -0.55 8.37 7.70 1l3gA17 LEU 54 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 1l3gA17 LEU 54 HB2 0.01 0.27 0.32 -0.04 1.64 2.20 1l3gA17 LEU 54 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 1l3gA17 LEU 54 HG 0.02 -0.07 -0.06 -0.04 1.64 1.49 1l3gA17 LEU 54 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1l3gA17 LEU 54 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.83 1l3gA17 GLU 55 H -0.03 0.33 -0.27 -0.55 8.60 8.08 1l3gA17 GLU 55 HA -0.20 -0.07 0.41 -0.75 4.29 3.68 1l3gA17 GLU 55 HB2 -0.06 -0.10 0.17 -0.04 2.09 2.05 1l3gA17 GLU 55 HB3 -0.04 0.74 0.41 -0.04 1.99 3.06 1l3gA17 GLU 55 HG2 -0.02 -0.02 0.25 -0.04 2.34 2.50 1l3gA17 GLU 55 HG3 -0.04 -0.08 0.18 -0.04 2.34 2.35 1l3gA17 LYS 56 H -0.04 1.07 -0.12 -0.55 8.42 8.78 1l3gA17 LYS 56 HA -0.04 0.02 0.44 -0.75 4.32 3.99 1l3gA17 LYS 56 HB2 -0.02 -0.07 0.03 -0.04 1.87 1.76 1l3gA17 LYS 56 HB3 -0.02 0.14 -0.03 -0.04 1.79 1.83 1l3gA17 LYS 56 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1l3gA17 LYS 56 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 1l3gA17 LYS 56 HD2 -0.02 0.07 -0.14 -0.04 1.69 1.55 1l3gA17 LYS 56 HD3 -0.02 0.00 -0.46 -0.04 1.68 1.17 1l3gA17 LYS 56 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1l3gA17 LYS 56 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1l3gA17 GLU 57 H -0.04 0.40 -0.32 -0.55 8.60 8.10 1l3gA17 GLU 57 HA -0.02 0.04 0.55 -0.75 4.29 4.12 1l3gA17 GLU 57 HB2 -0.02 0.17 0.43 -0.04 2.09 2.63 1l3gA17 GLU 57 HB3 -0.00 -0.15 0.01 -0.04 1.99 1.80 1l3gA17 GLU 57 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.22 1l3gA17 GLU 57 HG3 -0.02 -0.16 -0.01 -0.04 2.34 2.12 1l3gA17 VAL 58 H -0.04 1.16 0.30 -0.55 8.24 9.11 1l3gA17 VAL 58 HA 0.06 0.02 0.57 -0.75 4.13 4.02 1l3gA17 VAL 58 HB 0.03 -0.07 0.12 -0.04 2.12 2.17 1l3gA17 VAL 58 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 1l3gA17 VAL 58 HG23 0.22 -0.06 -0.03 -0.04 0.95 1.04 1l3gA17 LEU 59 H -0.32 0.25 0.14 -0.55 8.37 7.90 1l3gA17 LEU 59 HA -1.80 -0.05 0.38 -0.75 4.35 2.12 1l3gA17 LEU 59 HB2 -0.31 -0.44 0.49 -0.04 1.64 1.33 1l3gA17 LEU 59 HB3 -0.14 -0.02 0.24 -0.04 1.64 1.69 1l3gA17 LEU 59 HG -0.07 -0.08 0.01 -0.04 1.64 1.46 1l3gA17 LEU 59 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.91 1l3gA17 LEU 59 HD23 -0.09 -0.03 0.07 -0.04 0.89 0.79 1l3gA17 LYS 60 H -0.05 0.23 -0.57 -0.55 8.42 7.48 1l3gA17 LYS 60 HA 0.02 -0.02 0.43 -0.75 4.32 4.00 1l3gA17 LYS 60 HB2 -0.01 0.29 0.03 -0.04 1.87 2.14 1l3gA17 LYS 60 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.72 1l3gA17 LYS 60 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1l3gA17 LYS 60 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1l3gA17 LYS 60 HD2 -0.01 0.06 0.06 -0.04 1.69 1.76 1l3gA17 LYS 60 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.65 1l3gA17 LYS 60 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1l3gA17 LYS 60 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1l3gA17 GLU 61 H 0.09 0.69 -0.79 -0.55 8.60 8.05 1l3gA17 GLU 61 HA 0.00 0.10 0.82 -0.75 4.29 4.45 1l3gA17 GLU 61 HB2 0.08 -0.15 0.18 -0.04 2.09 2.17 1l3gA17 GLU 61 HB3 0.00 -0.15 0.18 -0.04 1.99 1.98 1l3gA17 GLU 61 HG2 0.01 -0.15 -0.27 -0.04 2.34 1.89 1l3gA17 GLU 61 HG3 0.03 -0.15 0.64 -0.04 2.34 2.81 1l3gA17 THR 62 H -0.05 0.03 0.12 -0.55 8.28 7.83 1l3gA17 THR 62 HA -0.14 0.24 0.66 -0.75 4.39 4.39 1l3gA17 THR 62 HB -0.37 -0.12 0.20 -0.04 4.32 3.99 1l3gA17 THR 62 HG23 -0.59 -0.00 0.04 -0.04 1.22 0.62 1l3gA17 HIS 63 H 0.29 0.43 -0.65 -0.55 8.41 7.94 1l3gA17 HIS 63 HA 0.20 0.08 0.33 -0.75 4.63 4.48 1l3gA17 HIS 63 HB2 0.13 -0.06 -0.12 -0.04 3.26 3.17 1l3gA17 HIS 63 HB3 0.08 -0.12 -0.15 -0.04 3.20 2.97 1l3gA17 HIS 63 HD2 0.09 -0.07 -0.18 -0.04 6.97 6.77 1l3gA17 HIS 63 HE1 0.02 0.17 0.18 -0.04 7.75 8.08 1l3gA17 GLU 64 H 0.58 0.15 0.22 -0.55 8.60 8.99 1l3gA17 GLU 64 HA 0.22 0.17 0.86 -0.75 4.29 4.79 1l3gA17 GLU 64 HB2 0.73 -0.02 0.03 -0.04 2.09 2.80 1l3gA17 GLU 64 HB3 1.07 -0.04 -0.12 -0.04 1.99 2.86 1l3gA17 GLU 64 HG2 0.09 0.21 -0.21 -0.04 2.34 2.40 1l3gA17 GLU 64 HG3 0.16 0.01 -0.17 -0.04 2.34 2.31 1l3gA17 LYS 65 H 0.22 0.14 0.11 -0.55 8.42 8.34 1l3gA17 LYS 65 HA 0.03 0.79 1.03 -0.75 4.32 5.41 1l3gA17 LYS 65 HB2 0.09 -0.03 0.17 -0.04 1.87 2.05 1l3gA17 LYS 65 HB3 0.05 -0.02 0.01 -0.04 1.79 1.79 1l3gA17 LYS 65 HG2 0.12 -0.01 -0.10 -0.04 1.46 1.42 1l3gA17 LYS 65 HG3 0.18 -0.11 -0.24 -0.04 1.46 1.25 1l3gA17 LYS 65 HD2 0.14 0.03 -0.04 -0.04 1.69 1.78 1l3gA17 LYS 65 HD3 0.12 0.00 0.05 -0.04 1.68 1.82 1l3gA17 LYS 65 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1l3gA17 LYS 65 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1l3gA17 VAL 66 H -0.30 0.19 0.24 -0.55 8.24 7.81 1l3gA17 VAL 66 HA -0.03 0.14 0.70 -0.75 4.13 4.19 1l3gA17 VAL 66 HB -0.58 -0.64 -0.17 -0.04 2.12 0.68 1l3gA17 VAL 66 HG13 -0.96 0.06 -0.01 -0.04 0.97 0.02 1l3gA17 VAL 66 HG23 -0.88 -0.12 0.29 -0.04 0.95 0.19 1l3gA17 GLN 67 H -0.24 0.31 0.14 -0.55 8.47 8.14 1l3gA17 GLN 67 HA -0.48 0.11 0.66 -0.75 4.36 3.90 1l3gA17 GLN 67 HB2 -0.10 0.05 -0.07 -0.04 2.15 1.99 1l3gA17 GLN 67 HB3 -0.17 0.00 0.05 -0.04 2.02 1.87 1l3gA17 GLN 67 HG2 -0.03 0.08 -0.47 -0.04 2.40 1.94 1l3gA17 GLN 67 HG3 -0.01 0.04 -0.20 -0.04 2.39 2.18 1l3gA17 GLN 67 HE21 -0.01 0.02 -0.30 -0.04 6.97 6.64 1l3gA17 GLN 67 HE22 -0.06 -0.01 -0.11 -0.04 7.69 7.46 1l3gA17 GLY 68 H -0.39 0.23 0.12 -0.55 8.43 7.84 1l3gA17 GLY 68 HA2 -0.09 0.08 0.35 -0.51 4.01 3.84 1l3gA17 GLY 68 HA3 0.20 0.17 0.53 -0.51 4.01 4.39 1l3gA17 GLY 69 H -0.70 -0.00 -0.54 -0.55 8.43 6.65 1l3gA17 GLY 69 HA2 -0.28 -0.00 0.23 -0.51 4.01 3.44 1l3gA17 GLY 69 HA3 -0.14 0.28 0.71 -0.51 4.01 4.35 1l3gA17 PHE 70 H -1.66 0.37 -0.59 -0.55 8.34 5.91 1l3gA17 PHE 70 HA -0.73 0.13 0.67 -0.75 4.62 3.93 1l3gA17 PHE 70 HB2 -0.25 0.02 0.05 -0.04 3.15 2.93 1l3gA17 PHE 70 HB3 -0.19 0.01 -0.05 -0.04 3.06 2.79 1l3gA17 PHE 70 HD2 -0.11 -0.04 -0.01 -0.04 7.28 7.08 1l3gA17 PHE 70 HE2 -0.05 -0.08 0.14 -0.04 7.38 7.35 1l3gA17 PHE 70 HZ -0.04 -0.15 -0.24 -0.04 7.32 6.85 1l3gA17 GLY 71 H -1.02 0.29 -0.11 -0.55 8.43 7.05 1l3gA17 GLY 71 HA2 -0.41 0.03 0.22 -0.51 4.01 3.34 1l3gA17 GLY 71 HA3 -0.79 0.23 0.62 -0.51 4.01 3.56 1l3gA17 LYS 72 H -0.43 0.10 -0.41 -0.55 8.42 7.13 1l3gA17 LYS 72 HA -0.29 0.54 0.39 -0.75 4.32 4.21 1l3gA17 LYS 72 HB2 -0.23 0.08 0.06 -0.04 1.87 1.75 1l3gA17 LYS 72 HB3 -0.42 -0.28 -0.15 -0.04 1.79 0.91 1l3gA17 LYS 72 HG2 -0.30 0.04 -0.09 -0.04 1.46 1.07 1l3gA17 LYS 72 HG3 -0.34 -0.10 -0.14 -0.04 1.46 0.84 1l3gA17 LYS 72 HD2 -0.47 -0.02 -0.51 -0.04 1.69 0.64 1l3gA17 LYS 72 HD3 -0.00 0.07 -1.01 -0.04 1.68 0.70 1l3gA17 LYS 72 HE2 -0.21 -0.01 -0.09 -0.04 2.99 2.64 1l3gA17 LYS 72 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91 1l3gA17 TYR 73 H -0.07 -0.12 -0.65 -0.55 8.29 6.90 1l3gA17 TYR 73 HA -0.11 0.23 0.58 -0.75 4.56 4.51 1l3gA17 TYR 73 HB2 -0.03 -0.13 -0.08 -0.04 3.06 2.78 1l3gA17 TYR 73 HB3 -0.12 0.04 -0.25 -0.04 2.98 2.60 1l3gA17 TYR 73 HD2 -0.06 0.07 -0.16 -0.04 7.15 6.95 1l3gA17 TYR 73 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 1l3gA17 GLN 74 H -0.20 0.06 -0.25 -0.55 8.47 7.53 1l3gA17 GLN 74 HA -0.04 0.07 0.77 -0.75 4.36 4.40 1l3gA17 GLN 74 HB2 -0.92 0.05 0.13 -0.04 2.15 1.37 1l3gA17 GLN 74 HB3 -0.06 -0.12 0.04 -0.04 2.02 1.84 1l3gA17 GLN 74 HG2 0.24 0.35 0.06 -0.04 2.40 3.00 1l3gA17 GLN 74 HG3 0.04 -0.39 0.17 -0.04 2.39 2.16 1l3gA17 GLN 74 HE21 0.01 -0.21 0.00 -0.04 6.97 6.73 1l3gA17 GLN 74 HE22 -0.44 0.13 -0.07 -0.04 7.69 7.26 1l3gA17 GLY 75 H -0.42 0.50 0.14 -0.55 8.43 8.10 1l3gA17 GLY 75 HA2 -0.18 0.06 0.49 -0.51 4.01 3.87 1l3gA17 GLY 75 HA3 -0.08 0.10 0.46 -0.51 4.01 3.98 1l3gA17 THR 76 H 0.03 0.56 0.18 -0.55 8.28 8.49 1l3gA17 THR 76 HA 0.30 0.54 0.92 -0.75 4.39 5.40 1l3gA17 THR 76 HB 0.15 -0.26 0.19 -0.04 4.32 4.36 1l3gA17 THR 76 HG23 0.23 0.02 -0.05 -0.04 1.22 1.38 1l3gA17 TRP 77 H 0.45 0.28 -0.20 -0.55 7.97 7.96 1l3gA17 TRP 77 HA 0.18 -0.09 -2.16 -0.75 4.62 1.80 1l3gA17 TRP 77 HB2 0.30 -0.06 -0.52 -0.04 3.23 2.91 1l3gA17 TRP 77 HB3 0.18 0.07 -0.17 -0.04 3.23 3.26 1l3gA17 TRP 77 HD1 0.21 -0.27 0.20 -0.04 7.22 7.31 1l3gA17 TRP 77 HE1 0.19 -0.08 -0.14 -0.04 10.20 10.12 1l3gA17 TRP 77 HE3 0.07 0.10 -0.27 -0.04 7.59 7.45 1l3gA17 TRP 77 HZ2 0.07 0.06 -0.14 -0.04 7.44 7.39 1l3gA17 TRP 77 HZ3 0.01 0.00 -0.25 -0.04 7.13 6.86 1l3gA17 TRP 77 HH2 -0.08 0.04 -0.13 -0.04 7.19 6.98 1l3gA17 VAL 78 H 0.37 -0.03 0.64 -0.55 8.24 8.67 1l3gA17 VAL 78 HA 0.07 0.32 0.74 -0.75 4.13 4.50 1l3gA17 VAL 78 HB 0.08 0.00 -0.03 -0.04 2.12 2.13 1l3gA17 VAL 78 HG13 0.10 0.03 -0.07 -0.04 0.97 0.98 1l3gA17 VAL 78 HG23 0.19 -0.03 -0.01 -0.04 0.95 1.07 1l3gA17 PRO 79 HA -0.12 0.18 0.34 -0.51 4.44 4.32 1l3gA17 PRO 79 HB2 -0.10 -0.11 0.15 -0.04 2.28 2.19 1l3gA17 PRO 79 HB3 -0.30 0.14 0.15 -0.04 2.02 1.97 1l3gA17 PRO 79 HG2 -0.09 0.01 0.16 -0.04 2.03 2.07 1l3gA17 PRO 79 HG3 -0.21 0.15 0.14 -0.04 2.03 2.07 1l3gA17 PRO 79 HD2 -0.06 0.12 0.24 -0.04 3.68 3.94 1l3gA17 PRO 79 HD3 -0.31 0.23 0.21 -0.04 3.65 3.74 1l3gA17 LEU 80 H 0.15 0.81 0.39 -0.55 8.37 9.17 1l3gA17 LEU 80 HA 0.09 -0.17 0.42 -0.75 4.35 3.93 1l3gA17 LEU 80 HB2 0.06 -0.03 0.20 -0.04 1.64 1.84 1l3gA17 LEU 80 HB3 0.06 0.13 0.38 -0.04 1.64 2.17 1l3gA17 LEU 80 HG -0.02 -0.02 -0.44 -0.04 1.64 1.12 1l3gA17 LEU 80 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.77 1l3gA17 LEU 80 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 1l3gA17 ASN 81 H 0.01 0.16 -0.35 -0.55 8.53 7.81 1l3gA17 ASN 81 HA 0.01 0.10 0.36 -0.75 4.76 4.48 1l3gA17 ASN 81 HB2 -0.02 -0.06 0.07 -0.04 2.88 2.82 1l3gA17 ASN 81 HB3 -0.02 0.05 -0.03 -0.04 2.79 2.75 1l3gA17 ASN 81 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1l3gA17 ASN 81 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1l3gA17 ILE 82 H -0.00 0.33 -0.26 -0.55 8.25 7.76 1l3gA17 ILE 82 HA 0.00 0.21 0.81 -0.75 4.18 4.45 1l3gA17 ILE 82 HB -0.02 0.06 0.04 -0.04 1.89 1.92 1l3gA17 ILE 82 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 1l3gA17 ILE 82 HG13 0.00 0.04 -0.55 -0.04 1.21 0.66 1l3gA17 ILE 82 HG23 -0.05 0.01 0.06 -0.04 0.93 0.91 1l3gA17 ILE 82 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1l3gA17 ALA 83 H 0.03 1.07 0.16 -0.55 8.40 9.13 1l3gA17 ALA 83 HA 0.05 0.06 0.35 -0.75 4.34 4.04 1l3gA17 ALA 83 HB3 0.11 0.03 -0.23 -0.04 1.41 1.27 1l3gA17 LYS 84 H 0.11 0.42 0.03 -0.55 8.42 8.42 1l3gA17 LYS 84 HA 0.23 -0.11 0.37 -0.75 4.32 4.05 1l3gA17 LYS 84 HB2 0.73 0.01 0.05 -0.04 1.87 2.62 1l3gA17 LYS 84 HB3 0.15 0.09 0.17 -0.04 1.79 2.15 1l3gA17 LYS 84 HG2 0.19 0.01 -0.29 -0.04 1.46 1.33 1l3gA17 LYS 84 HG3 0.66 -0.01 -0.25 -0.04 1.46 1.81 1l3gA17 LYS 84 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.51 1l3gA17 LYS 84 HD3 0.07 0.10 -0.03 -0.04 1.68 1.77 1l3gA17 LYS 84 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.94 1l3gA17 LYS 84 HE3 0.23 -0.01 -0.09 -0.04 2.99 3.08 1l3gA17 GLN 85 H 0.07 0.16 -0.73 -0.55 8.47 7.42 1l3gA17 GLN 85 HA 0.01 0.07 0.33 -0.75 4.36 4.00 1l3gA17 GLN 85 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1l3gA17 GLN 85 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1l3gA17 GLN 85 HG2 -0.02 0.04 -0.35 -0.04 2.40 2.03 1l3gA17 GLN 85 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 1l3gA17 GLN 85 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.89 1l3gA17 GLN 85 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1l3gA17 LEU 86 H 0.01 0.32 -0.43 -0.55 8.37 7.73 1l3gA17 LEU 86 HA -0.04 0.11 0.63 -0.75 4.35 4.30 1l3gA17 LEU 86 HB2 -0.00 0.27 0.17 -0.04 1.64 2.04 1l3gA17 LEU 86 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.53 1l3gA17 LEU 86 HG -0.02 0.00 0.08 -0.04 1.64 1.66 1l3gA17 LEU 86 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1l3gA17 LEU 86 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 1l3gA17 ALA 87 H -0.01 0.64 0.05 -0.55 8.40 8.54 1l3gA17 ALA 87 HA -0.04 0.12 0.69 -0.75 4.34 4.36 1l3gA17 ALA 87 HB3 -0.07 0.06 0.05 -0.04 1.41 1.41 1l3gA17 GLU 88 H -0.06 0.18 0.13 -0.55 8.60 8.30 1l3gA17 GLU 88 HA -0.42 -0.06 0.21 -0.75 4.29 3.27 1l3gA17 GLU 88 HB2 -1.43 -0.04 0.06 -0.04 2.09 0.64 1l3gA17 GLU 88 HB3 -0.19 0.31 0.28 -0.04 1.99 2.34 1l3gA17 GLU 88 HG2 -0.14 0.04 -0.11 -0.04 2.34 2.09 1l3gA17 GLU 88 HG3 -0.26 0.01 -0.68 -0.04 2.34 1.36 1l3gA17 LYS 89 H -0.14 -0.06 -1.52 -0.55 8.42 6.14 1l3gA17 LYS 89 HA -0.34 0.06 0.40 -0.75 4.32 3.68 1l3gA17 LYS 89 HB2 -0.31 -0.31 0.23 -0.04 1.87 1.44 1l3gA17 LYS 89 HB3 -0.32 0.01 0.08 -0.04 1.79 1.52 1l3gA17 LYS 89 HG2 -0.13 -0.09 -0.54 -0.04 1.46 0.66 1l3gA17 LYS 89 HG3 -0.10 0.42 -0.42 -0.04 1.46 1.32 1l3gA17 LYS 89 HD2 -0.10 0.41 0.30 -0.04 1.69 2.26 1l3gA17 LYS 89 HD3 -0.07 -0.24 0.41 -0.04 1.68 1.74 1l3gA17 LYS 89 HE2 -0.08 -0.06 0.08 -0.04 2.99 2.88 1l3gA17 LYS 89 HE3 -0.12 -0.09 0.11 -0.04 2.99 2.84 1l3gA17 PHE 90 H -0.12 0.16 0.15 -0.55 8.34 7.98 1l3gA17 PHE 90 HA -0.29 0.19 0.78 -0.75 4.62 4.55 1l3gA17 PHE 90 HB2 -0.10 -0.01 0.11 -0.04 3.15 3.11 1l3gA17 PHE 90 HB3 -0.12 0.01 0.13 -0.04 3.06 3.05 1l3gA17 PHE 90 HD2 -0.29 0.05 0.01 -0.04 7.28 7.02 1l3gA17 PHE 90 HE2 -0.19 -0.00 -0.02 -0.04 7.38 7.12 1l3gA17 PHE 90 HZ -0.11 -0.02 -0.02 -0.04 7.32 7.13 1l3gA17 SER 91 H 0.02 0.28 0.07 -0.55 8.46 8.28 1l3gA17 SER 91 HA 0.02 0.12 0.57 -0.75 4.49 4.44 1l3gA17 SER 91 HB2 -0.04 -0.46 0.35 -0.04 3.95 3.76 1l3gA17 SER 91 HB3 -0.02 0.38 0.17 -0.04 3.93 4.41 1l3gA17 VAL 92 H -0.02 0.08 -0.16 -0.55 8.24 7.59 1l3gA17 VAL 92 HA 0.06 0.24 0.79 -0.75 4.13 4.46 1l3gA17 VAL 92 HB -0.21 -0.08 -0.13 -0.04 2.12 1.66 1l3gA17 VAL 92 HG13 -0.05 -0.00 0.06 -0.04 0.97 0.94 1l3gA17 VAL 92 HG23 -0.23 0.01 -0.01 -0.04 0.95 0.69 1l3gA17 TYR 93 H 0.16 0.24 -0.49 -0.55 8.29 7.64 1l3gA17 TYR 93 HA -0.25 0.01 0.23 -0.75 4.56 3.79 1l3gA17 TYR 93 HB2 -0.15 0.22 0.21 -0.04 3.06 3.30 1l3gA17 TYR 93 HB3 -0.06 0.11 -0.20 -0.04 2.98 2.78 1l3gA17 TYR 93 HD2 0.01 -0.08 -0.19 -0.04 7.15 6.84 1l3gA17 TYR 93 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1l3gA17 ASP 94 H -0.03 -0.08 -1.14 -0.55 8.40 6.60 1l3gA17 ASP 94 HA -0.73 0.13 0.60 -0.75 4.63 3.88 1l3gA17 ASP 94 HB2 -0.04 0.02 -0.03 -0.04 2.71 2.62 1l3gA17 ASP 94 HB3 -0.08 -0.00 -0.03 -0.04 2.70 2.54 1l3gA17 GLN 95 H -0.01 0.06 0.06 -0.55 8.47 8.04 1l3gA17 GLN 95 HA 0.07 0.04 0.42 -0.75 4.36 4.13 1l3gA17 GLN 95 HB2 0.10 0.05 0.24 -0.04 2.15 2.50 1l3gA17 GLN 95 HB3 0.21 -0.06 0.03 -0.04 2.02 2.16 1l3gA17 GLN 95 HG2 0.15 0.04 0.10 -0.04 2.40 2.65 1l3gA17 GLN 95 HG3 0.17 -0.11 0.07 -0.04 2.39 2.48 1l3gA17 GLN 95 HE21 0.09 0.06 0.07 -0.04 6.97 7.14 1l3gA17 GLN 95 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 1l3gA17 LEU 96 H -0.02 0.69 -0.39 -0.55 8.37 8.10 1l3gA17 LEU 96 HA -0.13 0.06 0.51 -0.75 4.35 4.04 1l3gA17 LEU 96 HB2 0.28 0.05 -0.05 -0.04 1.64 1.88 1l3gA17 LEU 96 HB3 0.22 -0.07 -0.07 -0.04 1.64 1.68 1l3gA17 LEU 96 HG -0.05 0.72 -0.47 -0.04 1.64 1.79 1l3gA17 LEU 96 HD13 -0.13 -0.02 -0.28 -0.04 0.93 0.46 1l3gA17 LEU 96 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 1l3gA17 LYS 97 H 0.00 0.42 -0.74 -0.55 8.42 7.55 1l3gA17 LYS 97 HA -0.04 0.12 0.37 -0.75 4.32 4.02 1l3gA17 LYS 97 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.98 1l3gA17 LYS 97 HB3 -0.03 -0.10 0.04 -0.04 1.79 1.66 1l3gA17 LYS 97 HG2 -0.09 0.35 0.25 -0.04 1.46 1.92 1l3gA17 LYS 97 HG3 -0.12 -0.17 0.11 -0.04 1.46 1.24 1l3gA17 LYS 97 HD2 -0.14 -0.24 -0.17 -0.04 1.69 1.10 1l3gA17 LYS 97 HD3 -0.35 -0.56 0.59 -0.04 1.68 1.32 1l3gA17 LYS 97 HE2 -0.18 -0.08 0.08 -0.04 2.99 2.76 1l3gA17 LYS 97 HE3 -0.64 -0.08 0.02 -0.04 2.99 2.24 1l3gA17 PRO 98 HA -0.02 0.09 0.41 -0.51 4.44 4.41 1l3gA17 PRO 98 HB2 -0.11 -0.00 0.00 -0.04 2.28 2.13 1l3gA17 PRO 98 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1l3gA17 PRO 98 HG2 0.12 0.00 0.17 -0.04 2.03 2.27 1l3gA17 PRO 98 HG3 -0.00 0.09 0.15 -0.04 2.03 2.22 1l3gA17 PRO 98 HD2 0.10 0.17 0.09 -0.04 3.68 3.99 1l3gA17 PRO 98 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 1l3gA17 LEU 99 H 0.13 0.24 -0.11 -0.55 8.37 8.08 1l3gA17 LEU 99 HA -0.08 -0.00 0.29 -0.75 4.35 3.81 1l3gA17 LEU 99 HB2 0.14 0.00 0.03 -0.04 1.64 1.77 1l3gA17 LEU 99 HB3 0.18 -0.02 0.01 -0.04 1.64 1.77 1l3gA17 LEU 99 HG -0.16 0.10 -0.50 -0.04 1.64 1.04 1l3gA17 LEU 99 HD13 -0.40 -0.02 -0.07 -0.04 0.93 0.40 1l3gA17 LEU 99 HD23 0.25 0.00 -0.14 -0.04 0.89 0.96 1l3gA17 PHE 100 H 0.20 0.33 -0.77 -0.55 8.34 7.55 1l3gA17 PHE 100 HA 0.02 0.04 0.61 -0.75 4.62 4.53 1l3gA17 PHE 100 HB2 -0.01 0.58 0.14 -0.04 3.15 3.82 1l3gA17 PHE 100 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 1l3gA17 PHE 100 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 1l3gA17 PHE 100 HE2 -0.02 -0.09 -0.04 -0.04 7.38 7.20 1l3gA17 PHE 100 HZ -0.01 -0.12 -0.06 -0.04 7.32 7.09 1l3gA17 ASP 101 H 0.12 0.23 -0.12 -0.55 8.40 8.09 1l3gA17 ASP 101 HA 0.11 0.02 0.49 -0.75 4.63 4.50 1l3gA17 ASP 101 HB2 0.04 -0.03 0.35 -0.04 2.71 3.02 1l3gA17 ASP 101 HB3 0.04 -0.16 0.07 -0.04 2.70 2.62 1l3gA17 PHE 102 H 0.16 0.32 -0.53 -0.55 8.34 7.74 1l3gA17 PHE 102 HA -0.01 -0.10 0.42 -0.75 4.62 4.17 1l3gA17 PHE 102 HB2 -0.05 0.14 0.07 -0.04 3.15 3.26 1l3gA17 PHE 102 HB3 -0.06 0.02 0.07 -0.04 3.06 3.05 1l3gA17 PHE 102 HD2 -0.02 -0.00 0.09 -0.04 7.28 7.30 1l3gA17 PHE 102 HE2 0.00 0.01 0.03 -0.04 7.38 7.38 1l3gA17 PHE 102 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 1l3gA17 THR 103 H 0.22 0.12 0.25 -0.55 8.28 8.31 1l3gA17 THR 103 HA 0.01 0.21 0.67 -0.75 4.39 4.52 1l3gA17 THR 103 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1l3gA17 THR 103 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 1l3gA17 GLN 104 H -0.24 0.04 -0.15 -0.55 8.47 7.56 1l3gA17 GLN 104 HA -0.13 0.14 0.70 -0.75 4.36 4.32 1l3gA17 GLN 104 HB2 -0.14 -0.04 0.08 -0.04 2.15 2.01 1l3gA17 GLN 104 HB3 -0.48 -0.01 0.12 -0.04 2.02 1.61 1l3gA17 GLN 104 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.26 1l3gA17 GLN 104 HG3 -0.11 0.01 -0.10 -0.04 2.39 2.14 1l3gA17 GLN 104 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1l3gA17 GLN 104 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1l3gA17 THR 105 H -0.12 0.26 0.06 -0.55 8.28 7.94 1l3gA17 THR 105 HA -0.16 0.12 0.82 -0.75 4.39 4.41 1l3gA17 THR 105 HB -0.08 0.01 -0.03 -0.04 4.32 4.18 1l3gA17 THR 105 HG23 -0.08 0.01 -0.11 -0.04 1.22 0.99 1l3gA17 ASP 106 H -0.10 0.18 0.06 -0.55 8.40 8.00 1l3gA17 ASP 106 HA -0.05 0.18 0.62 -0.75 4.63 4.63 1l3gA17 ASP 106 HB2 -0.07 0.05 0.08 -0.04 2.71 2.72 1l3gA17 ASP 106 HB3 -0.04 -0.11 0.04 -0.04 2.70 2.55 1l3gA17 GLY 107 H -0.01 0.07 -0.02 -0.55 8.43 7.93 1l3gA17 GLY 107 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1l3gA17 GLY 107 HA3 0.00 0.21 0.57 -0.51 4.01 4.28 1l3gA17 SER 108 H -0.01 0.01 -0.64 -0.55 8.46 7.27 1l3gA17 SER 108 HA -0.00 0.12 0.59 -0.75 4.49 4.45 1l3gA17 SER 108 HB2 -0.02 0.05 -0.05 -0.04 3.95 3.89 1l3gA17 SER 108 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.88 1l3gA17 ALA 109 H 0.00 0.22 0.07 -0.55 8.40 8.15 1l3gA17 ALA 109 HA -0.11 -0.00 0.30 -0.75 4.34 3.77 1l3gA17 ALA 109 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1l3gA17 SER 110 H -0.14 0.13 0.20 -0.55 8.46 8.10 1l3gA17 SER 110 HA -0.06 0.15 0.84 -0.75 4.49 4.67 1l3gA17 SER 110 HB2 -0.06 0.03 0.05 -0.04 3.95 3.93 1l3gA17 SER 110 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 1l3gA17 PRO 111 HA -0.08 -0.03 0.27 -0.51 4.44 4.09 1l3gA17 PRO 111 HB2 -0.07 0.07 -0.07 -0.04 2.28 2.17 1l3gA17 PRO 111 HB3 -0.05 0.00 0.12 -0.04 2.02 2.05 1l3gA17 PRO 111 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 1l3gA17 PRO 111 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 1l3gA17 PRO 111 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 1l3gA17 PRO 111 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 1l3gA17 PRO 112 HA -0.04 0.26 0.82 -0.51 4.44 4.98 1l3gA17 PRO 112 HB2 -0.07 -0.12 0.07 -0.04 2.28 2.11 1l3gA17 PRO 112 HB3 -0.02 0.06 0.30 -0.04 2.02 2.33 1l3gA17 PRO 112 HG2 -0.06 0.02 0.14 -0.04 2.03 2.09 1l3gA17 PRO 112 HG3 -0.06 -0.09 0.17 -0.04 2.03 2.01 1l3gA17 PRO 112 HD2 -0.07 0.06 0.26 -0.04 3.68 3.89 1l3gA17 PRO 112 HD3 -0.10 -0.08 0.25 -0.04 3.65 3.69 1l3gA17 PRO 113 HA -0.10 0.14 0.47 -0.51 4.44 4.44 1l3gA17 PRO 113 HB2 0.02 -0.03 -0.00 -0.04 2.28 2.22 1l3gA17 PRO 113 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1l3gA17 PRO 113 HG2 0.24 0.01 0.17 -0.04 2.03 2.41 1l3gA17 PRO 113 HG3 0.05 0.16 0.17 -0.04 2.03 2.37 1l3gA17 PRO 113 HD2 0.12 0.01 0.48 -0.04 3.68 4.26 1l3gA17 PRO 113 HD3 0.01 0.39 0.57 -0.04 3.65 4.58 1l3gA17 ALA 114 H -0.31 -0.06 -0.27 -0.55 8.40 7.22 1l3gA17 ALA 114 HA -1.18 -0.04 0.26 -0.75 4.34 2.64 1l3gA17 ALA 114 HB3 -0.22 -0.00 -0.03 -0.04 1.41 1.11 1l3gA17 PRO 115 HA -0.17 0.02 0.43 -0.51 4.44 4.21 1l3gA17 PRO 115 HB2 -0.09 0.03 -0.00 -0.04 2.28 2.18 1l3gA17 PRO 115 HB3 -0.09 0.00 0.11 -0.04 2.02 2.00 1l3gA17 PRO 115 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 1l3gA17 PRO 115 HG3 -0.06 0.02 0.09 -0.04 2.03 2.04 1l3gA17 PRO 115 HD2 -0.23 0.04 0.19 -0.04 3.68 3.63 1l3gA17 PRO 115 HD3 -0.27 0.10 0.16 -0.04 3.65 3.60 1l3gA17 LYS 116 H -0.20 0.08 0.23 -0.55 8.42 7.98 1l3gA17 LYS 116 HA -0.58 0.08 0.57 -0.75 4.32 3.64 1l3gA17 LYS 116 HB2 -0.21 0.07 0.15 -0.04 1.87 1.85 1l3gA17 LYS 116 HB3 -0.21 -0.03 -0.05 -0.04 1.79 1.46 1l3gA17 LYS 116 HG2 -0.30 -0.06 0.07 -0.04 1.46 1.13 1l3gA17 LYS 116 HG3 -0.25 0.09 -0.00 -0.04 1.46 1.26 1l3gA17 LYS 116 HD2 -0.21 -0.03 -0.02 -0.04 1.69 1.38 1l3gA17 LYS 116 HD3 -0.25 -0.04 -0.01 -0.04 1.68 1.35 1l3gA17 LYS 116 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 1l3gA17 LYS 116 HE3 -0.15 0.08 0.02 -0.04 2.99 2.89 1l3gA17 HIS 117 H -0.94 0.10 0.12 -0.55 8.41 7.15 1l3gA17 HIS 117 HA -0.35 0.05 0.53 -0.75 4.63 4.11 1l3gA17 HIS 117 HB2 -0.01 0.05 0.02 -0.04 3.26 3.28 1l3gA17 HIS 117 HB3 -0.20 -0.02 0.08 -0.04 3.20 3.02 1l3gA17 HIS 117 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 1l3gA17 HIS 117 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.64 1l3gA17 HIS 118 H -0.97 0.06 0.13 -0.55 8.41 7.09 1l3gA17 HIS 118 HA 0.05 0.01 0.33 -0.75 4.63 4.27 1l3gA17 HIS 118 HB2 0.05 0.06 -0.06 -0.04 3.26 3.27 1l3gA17 HIS 118 HB3 0.04 0.01 0.11 -0.04 3.20 3.31 1l3gA17 HIS 118 HD2 0.03 0.03 0.05 -0.04 6.97 7.03 1l3gA17 HIS 118 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1l3gA17 HIS 119 H 0.22 0.08 0.16 -0.55 8.41 8.32 1l3gA17 HIS 119 HA 0.08 0.13 0.75 -0.75 4.63 4.84 1l3gA17 HIS 119 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 1l3gA17 HIS 119 HB3 0.03 0.08 -0.02 -0.04 3.20 3.25 1l3gA17 HIS 119 HD2 0.06 0.13 -0.09 -0.04 6.97 7.03 1l3gA17 HIS 119 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 1l3gA17 ALA 120 H -0.16 0.10 0.12 -0.55 8.40 7.91 1l3gA17 ALA 120 HA -0.02 -0.01 0.31 -0.75 4.34 3.87 1l3gA17 ALA 120 HB3 -0.08 0.00 0.07 -0.04 1.41 1.37 1l3gA17 SER 121 H -0.01 0.09 0.10 -0.55 8.46 8.10 1l3gA17 SER 121 HA 0.02 0.19 0.81 -0.75 4.49 4.76 1l3gA17 SER 121 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1l3gA17 SER 121 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 1l3gA17 LYS 122 H 0.01 0.24 -0.04 -0.55 8.42 8.08 1l3gA17 LYS 122 HA -0.00 0.01 0.42 -0.75 4.32 3.99 1l3gA17 LYS 122 HB2 0.00 -0.00 0.13 -0.04 1.87 1.97 1l3gA17 LYS 122 HB3 -0.00 0.02 0.01 -0.04 1.79 1.79 1l3gA17 LYS 122 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1l3gA17 LYS 122 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 1l3gA17 LYS 122 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1l3gA17 LYS 122 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1l3gA17 LYS 122 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1l3gA17 LYS 122 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1l3gA17 VAL 123 H -0.00 0.15 0.26 -0.55 8.24 8.10 1l3gA17 VAL 123 HA 0.00 0.14 0.76 -0.75 4.13 4.27 1l3gA17 VAL 123 HB -0.00 -0.01 0.15 -0.04 2.12 2.21 1l3gA17 VAL 123 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1l3gA17 VAL 123 HG23 -0.00 0.07 -0.06 -0.04 0.95 0.92 1l3gA17 ASP 124 H 0.00 0.16 0.06 -0.55 8.40 8.07 1l3gA17 ASP 124 HA -0.00 0.10 0.17 -0.75 4.63 4.14 1l3gA17 ASP 124 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1l3gA17 ASP 124 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75