============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 16 0.900 35.013 -7.371 7.490 -99.200 -91.000 HIS 22 0.900 36.593 2.051 14.293 -99.200 -91.000 PHE 51 1.000 46.157 -2.884 3.204 -99.200 -91.000 HIS 53 0.900 50.049 -6.117 13.736 -99.200 -91.000 PHE 71 1.000 20.479 -8.475 -19.699 -99.200 -91.000 HIS 80 0.900 27.473 -1.673 -8.895 -99.200 -91.000 TYR 90 0.840 47.172 0.116 11.237 -99.200 -91.000 TYR 113 0.840 30.652 0.608 -18.348 -99.200 -91.000 PHE 126 1.000 40.231 7.454 0.102 -99.200 -91.000 TYR 127 0.840 35.727 7.105 -1.944 -99.200 -91.000 PHE 132 1.000 36.966 5.830 -7.747 -99.200 -91.000 HIS 135 0.900 28.017 9.898 -13.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3gA1 VAL 5 HA 0.06 0.02 0.18 -0.75 4.13 3.63 3i3gA1 VAL 5 HB 0.08 -0.02 0.01 -0.04 2.12 2.16 3i3gA1 VAL 5 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 3i3gA1 VAL 5 HG23 0.06 -0.24 0.05 -0.04 0.95 0.77 3i3gA1 ASP 6 H 0.04 0.25 0.12 -0.55 8.40 8.27 3i3gA1 ASP 6 HA 0.00 0.02 0.34 -0.75 4.63 4.24 3i3gA1 ASP 6 HB2 0.13 0.43 0.47 -0.04 2.71 3.70 3i3gA1 ASP 6 HB3 -0.17 -0.15 0.29 -0.04 2.70 2.62 3i3gA1 LEU 7 H 0.08 0.09 -0.17 -0.55 8.37 7.81 3i3gA1 LEU 7 HA 0.09 0.30 0.88 -0.75 4.35 4.87 3i3gA1 LEU 7 HB2 0.10 0.00 -0.04 -0.04 1.64 1.65 3i3gA1 LEU 7 HB3 0.24 -0.05 -0.14 -0.04 1.64 1.64 3i3gA1 LEU 7 HG 0.13 0.09 -0.26 -0.04 1.64 1.56 3i3gA1 LEU 7 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.64 3i3gA1 LEU 7 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.53 3i3gA1 GLU 8 H 0.13 0.40 0.33 -0.55 8.60 8.91 3i3gA1 GLU 8 HA 0.08 0.17 0.89 -0.75 4.29 4.67 3i3gA1 GLU 8 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.06 3i3gA1 GLU 8 HB3 0.02 0.05 -0.12 -0.04 1.99 1.90 3i3gA1 GLU 8 HG2 0.02 0.12 0.11 -0.04 2.34 2.55 3i3gA1 GLU 8 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.23 3i3gA1 LEU 9 H -0.05 0.20 0.13 -0.55 8.37 8.11 3i3gA1 LEU 9 HA -0.52 0.28 0.95 -0.75 4.35 4.31 3i3gA1 LEU 9 HB2 -0.72 -0.04 -0.00 -0.04 1.64 0.84 3i3gA1 LEU 9 HB3 -0.19 0.00 0.15 -0.04 1.64 1.56 3i3gA1 LEU 9 HG -0.24 0.00 -0.24 -0.04 1.64 1.12 3i3gA1 LEU 9 HD13 -0.75 0.03 -0.17 -0.04 0.93 -0.00 3i3gA1 LEU 9 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.57 3i3gA1 ARG 10 H -0.19 0.62 0.35 -0.55 8.46 8.69 3i3gA1 ARG 10 HA -0.09 0.14 0.68 -0.75 4.34 4.31 3i3gA1 ARG 10 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.87 3i3gA1 ARG 10 HB3 -0.06 0.08 -0.22 -0.04 1.80 1.57 3i3gA1 ARG 10 HG2 -0.06 0.03 -0.24 -0.04 1.67 1.36 3i3gA1 ARG 10 HG3 -0.06 0.03 -0.25 -0.04 1.67 1.36 3i3gA1 ARG 10 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 3i3gA1 ARG 10 HD3 -0.03 -0.00 -0.12 -0.04 3.22 3.03 3i3gA1 VAL 11 H -0.06 0.12 0.15 -0.55 8.24 7.91 3i3gA1 VAL 11 HA -0.06 0.00 0.74 -0.75 4.13 4.05 3i3gA1 VAL 11 HB -0.05 0.00 0.12 -0.04 2.12 2.16 3i3gA1 VAL 11 HG13 -0.04 -0.02 0.04 -0.04 0.97 0.90 3i3gA1 VAL 11 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 3i3gA1 LEU 12 H -0.08 0.68 0.35 -0.55 8.37 8.77 3i3gA1 LEU 12 HA -0.10 -0.00 0.42 -0.75 4.35 3.91 3i3gA1 LEU 12 HB2 -0.20 0.03 0.01 -0.04 1.64 1.43 3i3gA1 LEU 12 HB3 -0.13 0.00 0.14 -0.04 1.64 1.61 3i3gA1 LEU 12 HG -0.15 -0.01 -0.30 -0.04 1.64 1.14 3i3gA1 LEU 12 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.43 3i3gA1 LEU 12 HD23 -0.32 0.00 -0.11 -0.04 0.89 0.43 3i3gA1 GLU 13 H -0.06 0.12 0.19 -0.55 8.60 8.30 3i3gA1 GLU 13 HA -0.04 0.29 0.84 -0.75 4.29 4.63 3i3gA1 GLU 13 HB2 -0.02 -0.13 0.12 -0.04 2.09 2.01 3i3gA1 GLU 13 HB3 -0.03 0.16 0.01 -0.04 1.99 2.09 3i3gA1 GLU 13 HG2 -0.03 0.06 0.04 -0.04 2.34 2.36 3i3gA1 GLU 13 HG3 -0.02 -0.12 -0.04 -0.04 2.34 2.13 3i3gA1 GLU 14 H -0.02 0.25 0.15 -0.55 8.60 8.43 3i3gA1 GLU 14 HA -0.02 0.07 0.27 -0.75 4.29 3.86 3i3gA1 GLU 14 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 3i3gA1 GLU 14 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 3i3gA1 GLU 14 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 3i3gA1 GLU 14 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 3i3gA1 SER 15 H -0.01 0.11 -0.22 -0.55 8.46 7.79 3i3gA1 SER 15 HA 0.00 0.09 0.44 -0.75 4.49 4.26 3i3gA1 SER 15 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.92 3i3gA1 SER 15 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 3i3gA1 ASP 16 H -0.01 0.58 -0.38 -0.55 8.40 8.04 3i3gA1 ASP 16 HA 0.02 0.20 0.67 -0.75 4.63 4.77 3i3gA1 ASP 16 HB2 -0.05 0.11 0.08 -0.04 2.71 2.81 3i3gA1 ASP 16 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 3i3gA1 LEU 17 H 0.01 0.42 -0.16 -0.55 8.37 8.10 3i3gA1 LEU 17 HA 0.06 0.06 0.12 -0.75 4.35 3.83 3i3gA1 LEU 17 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 3i3gA1 LEU 17 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 3i3gA1 LEU 17 HG -0.01 0.09 0.10 -0.04 1.64 1.78 3i3gA1 LEU 17 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.73 3i3gA1 LEU 17 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 3i3gA1 SER 18 H 0.03 0.17 -0.15 -0.55 8.46 7.97 3i3gA1 SER 18 HA 0.03 0.00 0.44 -0.75 4.49 4.21 3i3gA1 SER 18 HB2 0.02 0.00 0.04 -0.04 3.95 3.97 3i3gA1 SER 18 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 3i3gA1 SER 19 H 0.05 0.22 -0.08 -0.55 8.46 8.10 3i3gA1 SER 19 HA 0.04 0.07 0.49 -0.75 4.49 4.34 3i3gA1 SER 19 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 3i3gA1 SER 19 HB3 0.06 0.15 0.19 -0.04 3.93 4.28 3i3gA1 HIS 20 H 0.14 0.54 -0.23 -0.55 8.41 8.32 3i3gA1 HIS 20 HA 0.02 0.02 0.40 -0.75 4.63 4.32 3i3gA1 HIS 20 HB2 0.01 0.00 -0.07 -0.04 3.26 3.17 3i3gA1 HIS 20 HB3 0.01 0.12 0.03 -0.04 3.20 3.31 3i3gA1 HIS 20 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.86 3i3gA1 HIS 20 HE1 0.01 0.02 -0.13 -0.04 7.75 7.61 3i3gA1 LEU 21 H 0.07 0.48 -0.12 -0.55 8.37 8.25 3i3gA1 LEU 21 HA -0.07 0.02 0.37 -0.75 4.35 3.91 3i3gA1 LEU 21 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 3i3gA1 LEU 21 HB3 0.01 0.08 0.16 -0.04 1.64 1.86 3i3gA1 LEU 21 HG -0.02 0.07 -0.24 -0.04 1.64 1.40 3i3gA1 LEU 21 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.84 3i3gA1 LEU 21 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 3i3gA1 GLU 22 H -0.00 0.32 -0.26 -0.55 8.60 8.12 3i3gA1 GLU 22 HA -0.04 0.07 0.43 -0.75 4.29 3.99 3i3gA1 GLU 22 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 3i3gA1 GLU 22 HB3 0.02 0.16 0.17 -0.04 1.99 2.30 3i3gA1 GLU 22 HG2 0.03 0.00 -0.14 -0.04 2.34 2.19 3i3gA1 GLU 22 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3i3gA1 LEU 23 H -0.01 0.42 -0.17 -0.55 8.37 8.07 3i3gA1 LEU 23 HA 0.22 -0.00 0.41 -0.75 4.35 4.22 3i3gA1 LEU 23 HB2 0.03 0.15 0.08 -0.04 1.64 1.87 3i3gA1 LEU 23 HB3 -0.08 0.16 0.11 -0.04 1.64 1.79 3i3gA1 LEU 23 HG -0.01 -0.01 -0.46 -0.04 1.64 1.12 3i3gA1 LEU 23 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 3i3gA1 LEU 23 HD23 0.02 -0.01 -0.36 -0.04 0.89 0.49 3i3gA1 LEU 24 H -0.15 0.54 -0.17 -0.55 8.37 8.05 3i3gA1 LEU 24 HA -0.06 -0.04 0.27 -0.75 4.35 3.77 3i3gA1 LEU 24 HB2 -0.12 0.17 0.06 -0.04 1.64 1.71 3i3gA1 LEU 24 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 3i3gA1 LEU 24 HG -0.53 0.17 -0.02 -0.04 1.64 1.22 3i3gA1 LEU 24 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.63 3i3gA1 LEU 24 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.61 3i3gA1 GLY 25 H -0.08 0.34 -0.73 -0.55 8.43 7.42 3i3gA1 GLY 25 HA2 -0.08 0.12 0.43 -0.51 4.01 3.97 3i3gA1 GLY 25 HA3 -0.16 0.05 0.30 -0.51 4.01 3.68 3i3gA1 HIS 26 H 0.00 0.60 -0.39 -0.55 8.41 8.08 3i3gA1 HIS 26 HA -0.02 0.07 0.54 -0.75 4.63 4.46 3i3gA1 HIS 26 HB2 -0.03 0.08 0.04 -0.04 3.26 3.31 3i3gA1 HIS 26 HB3 -0.03 -0.07 0.10 -0.04 3.20 3.16 3i3gA1 HIS 26 HD2 -0.03 0.11 0.17 -0.04 6.97 7.18 3i3gA1 HIS 26 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.67 3i3gA1 LEU 27 H 0.01 0.50 -0.25 -0.55 8.37 8.09 3i3gA1 LEU 27 HA 0.02 0.10 0.71 -0.75 4.35 4.43 3i3gA1 LEU 27 HB2 0.01 -0.07 -0.07 -0.04 1.64 1.47 3i3gA1 LEU 27 HB3 -0.00 0.14 0.07 -0.04 1.64 1.81 3i3gA1 LEU 27 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 3i3gA1 LEU 27 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 3i3gA1 LEU 27 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 3i3gA1 THR 28 H -0.02 0.53 0.09 -0.55 8.28 8.34 3i3gA1 THR 28 HA -0.01 0.07 0.38 -0.75 4.39 4.07 3i3gA1 THR 28 HB -0.00 0.07 -0.17 -0.04 4.32 4.18 3i3gA1 THR 28 HG23 -0.01 0.04 -0.22 -0.04 1.22 1.00 3i3gA1 GLU 29 H -0.01 0.07 0.10 -0.55 8.60 8.21 3i3gA1 GLU 29 HA -0.02 0.02 0.42 -0.75 4.29 3.95 3i3gA1 GLU 29 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 3i3gA1 GLU 29 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.06 3i3gA1 GLU 29 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 3i3gA1 GLU 29 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.32 3i3gA1 ALA 30 H -0.03 0.09 0.09 -0.55 8.40 8.00 3i3gA1 ALA 30 HA -0.02 0.15 0.75 -0.75 4.34 4.47 3i3gA1 ALA 30 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.25 3i3gA1 PRO 31 HA -0.02 0.05 0.42 -0.51 4.44 4.39 3i3gA1 PRO 31 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.29 3i3gA1 PRO 31 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 3i3gA1 PRO 31 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.98 3i3gA1 PRO 31 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 3i3gA1 PRO 31 HD2 -0.01 0.22 -0.14 -0.04 3.68 3.71 3i3gA1 PRO 31 HD3 -0.02 0.02 -0.10 -0.04 3.65 3.52 3i3gA1 PRO 32 HA -0.01 0.04 0.36 -0.51 4.44 4.32 3i3gA1 PRO 32 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 3i3gA1 PRO 32 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 3i3gA1 PRO 32 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3i3gA1 PRO 32 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 3i3gA1 PRO 32 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 3i3gA1 PRO 32 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 3i3gA1 LEU 33 H 0.00 0.22 0.20 -0.55 8.37 8.24 3i3gA1 LEU 33 HA 0.00 0.13 0.70 -0.75 4.35 4.43 3i3gA1 LEU 33 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 3i3gA1 LEU 33 HB3 0.01 -0.10 0.00 -0.04 1.64 1.50 3i3gA1 LEU 33 HG 0.00 0.25 -0.41 -0.04 1.64 1.43 3i3gA1 LEU 33 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3i3gA1 LEU 33 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 3i3gA1 SER 34 H 0.00 0.13 0.13 -0.55 8.46 8.18 3i3gA1 SER 34 HA 0.00 0.19 0.54 -0.75 4.49 4.47 3i3gA1 SER 34 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 3i3gA1 SER 34 HB3 0.00 0.15 0.13 -0.04 3.93 4.17 3i3gA1 GLY 35 H 0.01 0.22 0.19 -0.55 8.43 8.30 3i3gA1 GLY 35 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 3i3gA1 GLY 35 HA3 0.01 0.12 0.36 -0.51 4.01 3.98 3i3gA1 VAL 36 H 0.00 0.09 -0.13 -0.55 8.24 7.65 3i3gA1 VAL 36 HA 0.00 0.12 0.42 -0.75 4.13 3.92 3i3gA1 VAL 36 HB 0.00 -0.06 0.07 -0.04 2.12 2.10 3i3gA1 VAL 36 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 3i3gA1 VAL 36 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 3i3gA1 GLU 37 H 0.00 0.01 -0.26 -0.55 8.60 7.82 3i3gA1 GLU 37 HA 0.00 0.09 0.41 -0.75 4.29 4.05 3i3gA1 GLU 37 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 3i3gA1 GLU 37 HB3 0.00 0.09 -0.00 -0.04 1.99 2.04 3i3gA1 GLU 37 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 3i3gA1 GLU 37 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 3i3gA1 LEU 38 H 0.01 0.61 -0.18 -0.55 8.37 8.26 3i3gA1 LEU 38 HA 0.02 0.06 0.37 -0.75 4.35 4.04 3i3gA1 LEU 38 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 3i3gA1 LEU 38 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.50 3i3gA1 LEU 38 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 3i3gA1 LEU 38 HD13 0.02 -0.04 -0.24 -0.04 0.93 0.63 3i3gA1 LEU 38 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 3i3gA1 ALA 39 H 0.01 0.57 -0.16 -0.55 8.40 8.27 3i3gA1 ALA 39 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 3i3gA1 ALA 39 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3i3gA1 ASN 40 H 0.00 0.48 -0.19 -0.55 8.53 8.27 3i3gA1 ASN 40 HA -0.00 0.02 0.45 -0.75 4.76 4.47 3i3gA1 ASN 40 HB2 0.00 0.12 0.17 -0.04 2.88 3.12 3i3gA1 ASN 40 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 3i3gA1 ASN 40 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.93 3i3gA1 ASN 40 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 3i3gA1 ILE 41 H 0.01 0.50 -0.16 -0.55 8.25 8.05 3i3gA1 ILE 41 HA 0.00 0.02 0.49 -0.75 4.18 3.94 3i3gA1 ILE 41 HB 0.01 0.11 0.15 -0.04 1.89 2.13 3i3gA1 ILE 41 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 3i3gA1 ILE 41 HG13 0.01 0.14 0.07 -0.04 1.21 1.39 3i3gA1 ILE 41 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 3i3gA1 ILE 41 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3i3gA1 ALA 42 H 0.00 0.63 -0.06 -0.55 8.40 8.43 3i3gA1 ALA 42 HA -0.01 0.01 0.39 -0.75 4.34 3.99 3i3gA1 ALA 42 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3i3gA1 ASP 43 H -0.00 0.47 -0.32 -0.55 8.40 8.00 3i3gA1 ASP 43 HA -0.01 0.03 0.49 -0.75 4.63 4.39 3i3gA1 ASP 43 HB2 -0.00 0.11 0.23 -0.04 2.71 3.01 3i3gA1 ASP 43 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 3i3gA1 MET 44 H -0.00 0.51 -0.05 -0.55 8.47 8.38 3i3gA1 MET 44 HA -0.00 0.00 0.37 -0.75 4.52 4.13 3i3gA1 MET 44 HB2 -0.00 0.00 0.20 -0.04 2.15 2.31 3i3gA1 MET 44 HB3 -0.00 0.00 0.05 -0.04 2.03 2.04 3i3gA1 MET 44 HG2 -0.00 0.00 0.15 -0.04 2.63 2.74 3i3gA1 MET 44 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 3i3gA1 MET 44 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 3i3gA1 ARG 45 H -0.00 0.58 -0.23 -0.55 8.46 8.25 3i3gA1 ARG 45 HA -0.00 0.02 0.37 -0.75 4.34 3.97 3i3gA1 ARG 45 HB2 -0.00 0.10 0.12 -0.04 1.90 2.07 3i3gA1 ARG 45 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.69 3i3gA1 ARG 45 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.57 3i3gA1 ARG 45 HG3 0.01 0.07 0.00 -0.04 1.67 1.71 3i3gA1 ARG 45 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.06 3i3gA1 ARG 45 HD3 0.01 -0.03 -0.17 -0.04 3.22 2.99 3i3gA1 ARG 46 H -0.01 0.51 -0.09 -0.55 8.46 8.31 3i3gA1 ARG 46 HA -0.01 0.17 0.54 -0.75 4.34 4.28 3i3gA1 ARG 46 HB2 -0.01 0.08 0.21 -0.04 1.90 2.14 3i3gA1 ARG 46 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 3i3gA1 ARG 46 HG2 -0.02 0.04 0.09 -0.04 1.67 1.75 3i3gA1 ARG 46 HG3 -0.02 0.08 0.10 -0.04 1.67 1.79 3i3gA1 ARG 46 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.19 3i3gA1 ARG 46 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 3i3gA1 ARG 47 H -0.01 0.49 -0.20 -0.55 8.46 8.19 3i3gA1 ARG 47 HA -0.01 0.02 0.47 -0.75 4.34 4.07 3i3gA1 ARG 47 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 3i3gA1 ARG 47 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 3i3gA1 ARG 47 HG2 -0.01 0.22 0.06 -0.04 1.67 1.90 3i3gA1 ARG 47 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.52 3i3gA1 ARG 47 HD2 -0.00 0.00 0.06 -0.04 3.22 3.23 3i3gA1 ARG 47 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3i3gA1 ALA 48 H -0.01 0.29 -0.35 -0.55 8.40 7.79 3i3gA1 ALA 48 HA -0.01 0.09 0.61 -0.75 4.34 4.27 3i3gA1 ALA 48 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 3i3gA1 GLY 49 H -0.01 0.42 -0.61 -0.55 8.43 7.68 3i3gA1 GLY 49 HA2 -0.01 0.05 0.32 -0.51 4.01 3.85 3i3gA1 GLY 49 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 3i3gA1 ILE 50 H -0.01 0.36 -0.18 -0.55 8.25 7.87 3i3gA1 ILE 50 HA -0.00 0.20 0.64 -0.75 4.18 4.26 3i3gA1 ILE 50 HB -0.01 -0.03 -0.03 -0.04 1.89 1.79 3i3gA1 ILE 50 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.36 3i3gA1 ILE 50 HG13 -0.01 0.07 -0.10 -0.04 1.21 1.13 3i3gA1 ILE 50 HG23 0.01 -0.04 -0.27 -0.04 0.93 0.58 3i3gA1 ILE 50 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.75 3i3gA1 VAL 51 H 0.00 0.65 0.42 -0.55 8.24 8.77 3i3gA1 VAL 51 HA -0.02 0.15 0.97 -0.75 4.13 4.47 3i3gA1 VAL 51 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 3i3gA1 VAL 51 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 3i3gA1 VAL 51 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.92 3i3gA1 THR 52 H -0.04 0.20 0.16 -0.55 8.28 8.06 3i3gA1 THR 52 HA -0.01 0.30 1.16 -0.75 4.39 5.09 3i3gA1 THR 52 HB -0.09 -0.09 0.12 -0.04 4.32 4.22 3i3gA1 THR 52 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.92 3i3gA1 LYS 53 H -0.01 0.68 0.34 -0.55 8.42 8.87 3i3gA1 LYS 53 HA -0.07 0.16 0.98 -0.75 4.32 4.62 3i3gA1 LYS 53 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 3i3gA1 LYS 53 HB3 -0.12 0.01 -0.04 -0.04 1.79 1.60 3i3gA1 LYS 53 HG2 -0.03 0.00 -0.17 -0.04 1.46 1.22 3i3gA1 LYS 53 HG3 -0.04 0.02 -0.13 -0.04 1.46 1.27 3i3gA1 LYS 53 HD2 -0.06 -0.01 -0.25 -0.04 1.69 1.33 3i3gA1 LYS 53 HD3 -0.04 0.02 -0.18 -0.04 1.68 1.44 3i3gA1 LYS 53 HE2 -0.11 0.05 -0.26 -0.04 2.99 2.63 3i3gA1 LYS 53 HE3 -0.07 -0.13 -0.29 -0.04 2.99 2.46 3i3gA1 VAL 54 H -0.11 0.77 0.37 -0.55 8.24 8.72 3i3gA1 VAL 54 HA -0.00 0.25 1.07 -0.75 4.13 4.69 3i3gA1 VAL 54 HB 0.04 0.07 0.08 -0.04 2.12 2.27 3i3gA1 VAL 54 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.67 3i3gA1 VAL 54 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 3i3gA1 PHE 55 H 0.13 0.41 0.25 -0.55 8.34 8.58 3i3gA1 PHE 55 HA -0.03 0.33 0.95 -0.75 4.62 5.12 3i3gA1 PHE 55 HB2 -0.08 -0.08 0.08 -0.04 3.15 3.03 3i3gA1 PHE 55 HB3 -0.12 -0.01 -0.12 -0.04 3.06 2.78 3i3gA1 PHE 55 HD2 -0.02 -0.03 -0.19 -0.04 7.28 6.99 3i3gA1 PHE 55 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 3i3gA1 PHE 55 HZ 0.02 0.03 -0.10 -0.04 7.32 7.23 3i3gA1 CYS 56 H 0.11 0.52 0.28 -0.55 8.50 8.87 3i3gA1 CYS 56 HA 0.05 0.25 0.96 -0.75 4.58 5.09 3i3gA1 CYS 56 HB2 0.02 -0.01 -0.22 -0.04 2.97 2.72 3i3gA1 CYS 56 HB3 0.02 0.02 0.02 -0.04 2.97 2.99 3i3gA1 HIS 57 H 0.12 0.67 0.14 -0.55 8.41 8.80 3i3gA1 HIS 57 HA 0.03 0.24 0.74 -0.75 4.63 4.89 3i3gA1 HIS 57 HB2 0.03 0.03 0.09 -0.04 3.26 3.38 3i3gA1 HIS 57 HB3 0.03 -0.16 0.24 -0.04 3.20 3.28 3i3gA1 HIS 57 HD2 0.10 0.12 -0.01 -0.04 6.97 7.14 3i3gA1 HIS 57 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 3i3gA1 GLN 58 H -0.10 0.60 0.26 -0.55 8.47 8.68 3i3gA1 GLN 58 HA -0.04 -0.03 0.13 -0.75 4.36 3.67 3i3gA1 GLN 58 HB2 -0.09 0.17 0.14 -0.04 2.15 2.33 3i3gA1 GLN 58 HB3 -0.07 -0.00 -0.07 -0.04 2.02 1.83 3i3gA1 GLN 58 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.27 3i3gA1 GLN 58 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 3i3gA1 GLN 58 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 3i3gA1 GLN 58 HE22 -0.03 0.04 -0.07 -0.04 7.69 7.59 3i3gA1 PRO 59 HA -0.07 0.07 0.36 -0.51 4.44 4.28 3i3gA1 PRO 59 HB2 -0.05 -0.00 0.00 -0.04 2.28 2.18 3i3gA1 PRO 59 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 3i3gA1 PRO 59 HG2 -0.45 0.06 0.05 -0.04 2.03 1.65 3i3gA1 PRO 59 HG3 -0.17 0.04 0.08 -0.04 2.03 1.93 3i3gA1 PRO 59 HD2 -1.22 -0.02 -0.30 -0.04 3.68 2.10 3i3gA1 PRO 59 HD3 -0.32 0.17 0.17 -0.04 3.65 3.63 3i3gA1 THR 60 H 0.05 0.21 -0.17 -0.55 8.28 7.82 3i3gA1 THR 60 HA 0.06 0.24 0.93 -0.75 4.39 4.86 3i3gA1 THR 60 HB 0.10 -0.01 0.09 -0.04 4.32 4.46 3i3gA1 THR 60 HG23 0.16 0.00 -0.09 -0.04 1.22 1.26 3i3gA1 GLY 61 H 0.04 0.64 0.04 -0.55 8.43 8.60 3i3gA1 GLY 61 HA2 0.03 -0.02 0.13 -0.51 4.01 3.65 3i3gA1 GLY 61 HA3 0.03 0.08 0.46 -0.51 4.01 4.08 3i3gA1 ARG 62 H 0.13 0.06 -0.22 -0.55 8.46 7.88 3i3gA1 ARG 62 HA 0.06 0.06 0.43 -0.75 4.34 4.13 3i3gA1 ARG 62 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 3i3gA1 ARG 62 HB3 0.08 -0.06 0.03 -0.04 1.80 1.80 3i3gA1 ARG 62 HG2 0.04 0.08 -0.16 -0.04 1.67 1.59 3i3gA1 ARG 62 HG3 0.05 -0.00 0.03 -0.04 1.67 1.70 3i3gA1 ARG 62 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 3i3gA1 ARG 62 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 3i3gA1 ILE 63 H 0.05 0.12 0.17 -0.55 8.25 8.04 3i3gA1 ILE 63 HA 0.04 0.20 0.79 -0.75 4.18 4.46 3i3gA1 ILE 63 HB 0.08 0.01 -0.06 -0.04 1.89 1.88 3i3gA1 ILE 63 HG12 0.06 0.05 0.08 -0.04 1.49 1.64 3i3gA1 ILE 63 HG13 0.10 -0.02 -0.00 -0.04 1.21 1.24 3i3gA1 ILE 63 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 3i3gA1 ILE 63 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.75 3i3gA1 VAL 64 H -0.02 0.58 0.34 -0.55 8.24 8.59 3i3gA1 VAL 64 HA -0.06 0.20 0.91 -0.75 4.13 4.43 3i3gA1 VAL 64 HB -0.54 -0.08 0.13 -0.04 2.12 1.59 3i3gA1 VAL 64 HG13 -0.16 0.03 -0.24 -0.04 0.97 0.56 3i3gA1 VAL 64 HG23 -0.56 0.03 -0.17 -0.04 0.95 0.20 3i3gA1 GLY 65 H 0.05 0.29 0.20 -0.55 8.43 8.42 3i3gA1 GLY 65 HA2 0.03 0.28 0.76 -0.51 4.01 4.57 3i3gA1 GLY 65 HA3 0.13 -0.03 0.39 -0.51 4.01 3.99 3i3gA1 SER 66 H 0.07 0.65 0.37 -0.55 8.46 9.00 3i3gA1 SER 66 HA 0.09 0.28 0.91 -0.75 4.49 5.01 3i3gA1 SER 66 HB2 0.24 -0.03 -0.16 -0.04 3.95 3.95 3i3gA1 SER 66 HB3 0.10 -0.01 -0.01 -0.04 3.93 3.97 3i3gA1 ALA 67 H 0.06 0.59 0.35 -0.55 8.40 8.85 3i3gA1 ALA 67 HA 0.07 0.27 0.58 -0.75 4.34 4.51 3i3gA1 ALA 67 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.39 3i3gA1 SER 68 H 0.05 0.67 0.27 -0.55 8.46 8.91 3i3gA1 SER 68 HA 0.02 0.26 1.23 -0.75 4.49 5.25 3i3gA1 SER 68 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 3i3gA1 SER 68 HB3 0.03 0.03 -0.04 -0.04 3.93 3.90 3i3gA1 LEU 69 H 0.02 0.72 0.42 -0.55 8.37 8.99 3i3gA1 LEU 69 HA 0.04 0.29 1.07 -0.75 4.35 4.99 3i3gA1 LEU 69 HB2 0.03 -0.03 -0.12 -0.04 1.64 1.47 3i3gA1 LEU 69 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 3i3gA1 LEU 69 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 3i3gA1 LEU 69 HD13 0.03 0.01 -0.20 -0.04 0.93 0.73 3i3gA1 LEU 69 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3i3gA1 MET 70 H 0.07 0.76 0.32 -0.55 8.47 9.07 3i3gA1 MET 70 HA 0.01 0.22 0.95 -0.75 4.52 4.95 3i3gA1 MET 70 HB2 0.02 -0.05 0.20 -0.04 2.15 2.28 3i3gA1 MET 70 HB3 -0.03 0.09 0.00 -0.04 2.03 2.05 3i3gA1 MET 70 HG2 -0.00 0.04 -0.15 -0.04 2.63 2.48 3i3gA1 MET 70 HG3 0.02 -0.05 -0.23 -0.04 2.56 2.26 3i3gA1 MET 70 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 3i3gA1 ILE 71 H 0.02 0.30 0.10 -0.55 8.25 8.12 3i3gA1 ILE 71 HA 0.06 0.16 0.88 -0.75 4.18 4.53 3i3gA1 ILE 71 HB 0.01 0.05 0.16 -0.04 1.89 2.06 3i3gA1 ILE 71 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.29 3i3gA1 ILE 71 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 3i3gA1 ILE 71 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 3i3gA1 ILE 71 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 3i3gA1 GLN 72 H 0.11 0.61 0.32 -0.55 8.47 8.96 3i3gA1 GLN 72 HA -0.01 0.26 1.00 -0.75 4.36 4.86 3i3gA1 GLN 72 HB2 0.14 -0.02 0.17 -0.04 2.15 2.40 3i3gA1 GLN 72 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 3i3gA1 GLN 72 HG2 -0.07 0.06 -0.06 -0.04 2.40 2.29 3i3gA1 GLN 72 HG3 -0.06 -0.04 -0.37 -0.04 2.39 1.89 3i3gA1 GLN 72 HE21 -0.24 -0.06 -0.03 -0.04 6.97 6.60 3i3gA1 GLN 72 HE22 -0.14 0.04 -0.04 -0.04 7.69 7.52 3i3gA1 PRO 73 HA -0.02 0.07 0.45 -0.51 4.44 4.43 3i3gA1 PRO 73 HB2 -0.14 -0.03 -0.04 -0.04 2.28 2.02 3i3gA1 PRO 73 HB3 -0.06 0.13 0.07 -0.04 2.02 2.12 3i3gA1 PRO 73 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 3i3gA1 PRO 73 HG3 -0.03 0.07 0.05 -0.04 2.03 2.07 3i3gA1 PRO 73 HD2 -0.06 0.05 0.24 -0.04 3.68 3.87 3i3gA1 PRO 73 HD3 -0.02 0.36 0.29 -0.04 3.65 4.23 3i3gA1 LYS 74 H -0.03 0.36 -0.07 -0.55 8.42 8.12 3i3gA1 LYS 74 HA -0.15 0.14 0.87 -0.75 4.32 4.43 3i3gA1 LYS 74 HB2 0.06 0.23 -0.04 -0.04 1.87 2.08 3i3gA1 LYS 74 HB3 0.05 -0.25 0.08 -0.04 1.79 1.62 3i3gA1 LYS 74 HG2 0.08 0.11 -0.13 -0.04 1.46 1.48 3i3gA1 LYS 74 HG3 0.13 -0.05 -0.07 -0.04 1.46 1.43 3i3gA1 LYS 74 HD2 0.05 -0.11 0.00 -0.04 1.69 1.59 3i3gA1 LYS 74 HD3 0.01 0.23 -0.34 -0.04 1.68 1.53 3i3gA1 LYS 74 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.97 3i3gA1 LYS 74 HE3 0.13 0.04 -0.06 -0.04 2.99 3.06 3i3gA1 PHE 75 H 0.00 0.10 0.14 -0.55 8.34 8.03 3i3gA1 PHE 75 HA 0.01 0.17 0.65 -0.75 4.62 4.70 3i3gA1 PHE 75 HB2 0.01 -0.05 0.09 -0.04 3.15 3.16 3i3gA1 PHE 75 HB3 0.01 -0.00 0.05 -0.04 3.06 3.07 3i3gA1 PHE 75 HD2 0.01 -0.00 0.03 -0.04 7.28 7.28 3i3gA1 PHE 75 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3i3gA1 PHE 75 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 3i3gA1 THR 76 H 0.11 -0.01 -0.07 -0.55 8.28 7.77 3i3gA1 THR 76 HA 0.05 0.11 0.47 -0.75 4.39 4.27 3i3gA1 THR 76 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 3i3gA1 THR 76 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 3i3gA1 ARG 77 H -0.04 0.12 0.14 -0.55 8.46 8.12 3i3gA1 ARG 77 HA -0.09 0.03 0.35 -0.75 4.34 3.87 3i3gA1 ARG 77 HB2 -0.31 -0.04 0.02 -0.04 1.90 1.53 3i3gA1 ARG 77 HB3 -0.27 0.14 0.01 -0.04 1.80 1.64 3i3gA1 ARG 77 HG2 -0.26 0.04 0.14 -0.04 1.67 1.56 3i3gA1 ARG 77 HG3 -0.18 -0.01 0.07 -0.04 1.67 1.51 3i3gA1 ARG 77 HD2 -0.39 -0.04 0.02 -0.04 3.22 2.77 3i3gA1 ARG 77 HD3 -1.27 0.01 0.00 -0.04 3.22 1.92 3i3gA1 GLY 78 H -0.01 0.05 -0.26 -0.55 8.43 7.67 3i3gA1 GLY 78 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 3i3gA1 GLY 78 HA3 -0.01 0.02 0.27 -0.51 4.01 3.79 3i3gA1 GLY 79 H 0.01 0.48 -0.60 -0.55 8.43 7.77 3i3gA1 GLY 79 HA2 -0.01 0.46 0.34 -0.51 4.01 4.29 3i3gA1 GLY 79 HA3 0.01 -0.00 0.48 -0.51 4.01 3.98 3i3gA1 ARG 80 H 0.00 0.34 -0.18 -0.55 8.46 8.07 3i3gA1 ARG 80 HA 0.05 0.10 0.58 -0.75 4.34 4.31 3i3gA1 ARG 80 HB2 0.05 -0.09 0.15 -0.04 1.90 1.97 3i3gA1 ARG 80 HB3 0.19 0.07 0.13 -0.04 1.80 2.15 3i3gA1 ARG 80 HG2 0.03 0.03 0.05 -0.04 1.67 1.73 3i3gA1 ARG 80 HG3 -0.01 0.13 0.07 -0.04 1.67 1.82 3i3gA1 ARG 80 HD2 -0.00 -0.08 0.02 -0.04 3.22 3.12 3i3gA1 ARG 80 HD3 -0.03 -0.10 0.05 -0.04 3.22 3.10 3i3gA1 ALA 81 H 0.06 0.22 0.07 -0.55 8.40 8.20 3i3gA1 ALA 81 HA 0.05 0.10 0.54 -0.75 4.34 4.28 3i3gA1 ALA 81 HB3 0.01 -0.00 -0.19 -0.04 1.41 1.18 3i3gA1 VAL 82 H 0.02 0.70 0.29 -0.55 8.24 8.70 3i3gA1 VAL 82 HA -0.28 0.15 1.03 -0.75 4.13 4.27 3i3gA1 VAL 82 HB 0.02 0.02 0.14 -0.04 2.12 2.26 3i3gA1 VAL 82 HG13 -0.48 -0.02 -0.24 -0.04 0.97 0.18 3i3gA1 VAL 82 HG23 -0.15 -0.00 -0.10 -0.04 0.95 0.65 3i3gA1 GLY 83 H -0.19 0.60 0.32 -0.55 8.43 8.62 3i3gA1 GLY 83 HA2 -0.00 0.12 0.74 -0.51 4.01 4.36 3i3gA1 GLY 83 HA3 -0.06 0.00 0.36 -0.51 4.01 3.81 3i3gA1 HIS 84 H 0.15 0.77 0.34 -0.55 8.41 9.12 3i3gA1 HIS 84 HA -0.02 0.23 1.00 -0.75 4.63 5.08 3i3gA1 HIS 84 HB2 -0.01 0.02 0.29 -0.04 3.26 3.52 3i3gA1 HIS 84 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.12 3i3gA1 HIS 84 HD2 -0.03 0.27 0.10 -0.04 6.97 7.27 3i3gA1 HIS 84 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 3i3gA1 ILE 85 H 0.01 0.60 0.31 -0.55 8.25 8.61 3i3gA1 ILE 85 HA 0.04 0.31 0.98 -0.75 4.18 4.77 3i3gA1 ILE 85 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 3i3gA1 ILE 85 HG12 0.05 0.05 -0.10 -0.04 1.49 1.45 3i3gA1 ILE 85 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 3i3gA1 ILE 85 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 3i3gA1 ILE 85 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 3i3gA1 GLU 86 H 0.04 0.73 0.33 -0.55 8.60 9.16 3i3gA1 GLU 86 HA 0.02 0.11 0.93 -0.75 4.29 4.60 3i3gA1 GLU 86 HB2 0.03 -0.00 -0.06 -0.04 2.09 2.02 3i3gA1 GLU 86 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.94 3i3gA1 GLU 86 HG2 0.05 0.02 -0.64 -0.04 2.34 1.72 3i3gA1 GLU 86 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 3i3gA1 ASP 87 H 0.03 0.15 0.13 -0.55 8.40 8.16 3i3gA1 ASP 87 HA 0.03 0.06 0.33 -0.75 4.63 4.30 3i3gA1 ASP 87 HB2 0.05 0.03 -0.43 -0.04 2.71 2.31 3i3gA1 ASP 87 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 3i3gA1 VAL 88 H 0.06 0.05 -0.02 -0.55 8.24 7.79 3i3gA1 VAL 88 HA 0.06 0.32 0.97 -0.75 4.13 4.73 3i3gA1 VAL 88 HB 0.14 -0.05 0.10 -0.04 2.12 2.27 3i3gA1 VAL 88 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 3i3gA1 VAL 88 HG23 0.14 -0.01 -0.14 -0.04 0.95 0.89 3i3gA1 VAL 89 H 0.03 0.70 0.32 -0.55 8.24 8.74 3i3gA1 VAL 89 HA -0.03 0.12 0.75 -0.75 4.13 4.22 3i3gA1 VAL 89 HB 0.00 0.04 -0.32 -0.04 2.12 1.80 3i3gA1 VAL 89 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 3i3gA1 VAL 89 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 3i3gA1 VAL 90 H -0.08 0.27 0.09 -0.55 8.24 7.97 3i3gA1 VAL 90 HA -0.04 0.19 1.01 -0.75 4.13 4.53 3i3gA1 VAL 90 HB -0.12 -0.01 -0.00 -0.04 2.12 1.95 3i3gA1 VAL 90 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.76 3i3gA1 VAL 90 HG23 -0.06 -0.06 -0.21 -0.04 0.95 0.58 3i3gA1 ASP 91 H -0.08 0.67 0.21 -0.55 8.40 8.66 3i3gA1 ASP 91 HA -0.33 0.16 0.49 -0.75 4.63 4.20 3i3gA1 ASP 91 HB2 -0.06 0.08 0.21 -0.04 2.71 2.90 3i3gA1 ASP 91 HB3 0.06 -0.05 0.20 -0.04 2.70 2.86 3i3gA1 PRO 92 HA -0.09 0.09 0.40 -0.51 4.44 4.32 3i3gA1 PRO 92 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.20 3i3gA1 PRO 92 HB3 -0.08 0.07 0.15 -0.04 2.02 2.12 3i3gA1 PRO 92 HG2 -0.15 -0.01 0.11 -0.04 2.03 1.93 3i3gA1 PRO 92 HG3 -0.16 0.11 0.12 -0.04 2.03 2.05 3i3gA1 PRO 92 HD2 -0.71 0.06 0.29 -0.04 3.68 3.28 3i3gA1 PRO 92 HD3 -0.52 0.26 0.27 -0.04 3.65 3.62 3i3gA1 SER 93 H -0.05 0.11 -0.33 -0.55 8.46 7.64 3i3gA1 SER 93 HA -0.10 0.11 0.41 -0.75 4.49 4.16 3i3gA1 SER 93 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.92 3i3gA1 SER 93 HB3 -0.18 0.04 0.04 -0.04 3.93 3.79 3i3gA1 TYR 94 H 0.10 0.65 -0.41 -0.55 8.29 8.08 3i3gA1 TYR 94 HA -0.08 0.20 0.81 -0.75 4.56 4.74 3i3gA1 TYR 94 HB2 -0.10 0.16 0.11 -0.04 3.06 3.18 3i3gA1 TYR 94 HB3 -0.12 -0.15 0.18 -0.04 2.98 2.85 3i3gA1 TYR 94 HD2 -0.10 -0.06 -0.06 -0.04 7.15 6.89 3i3gA1 TYR 94 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.71 3i3gA1 ARG 95 H -0.05 0.49 -0.40 -0.55 8.46 7.95 3i3gA1 ARG 95 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 3i3gA1 ARG 95 HB2 -0.06 -0.05 0.12 -0.04 1.90 1.88 3i3gA1 ARG 95 HB3 -0.06 0.09 0.20 -0.04 1.80 1.98 3i3gA1 ARG 95 HG2 -0.07 0.05 0.03 -0.04 1.67 1.65 3i3gA1 ARG 95 HG3 -0.05 -0.05 -0.15 -0.04 1.67 1.38 3i3gA1 ARG 95 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.09 3i3gA1 ARG 95 HD3 -0.05 0.08 0.08 -0.04 3.22 3.28 3i3gA1 GLY 96 H -0.05 0.09 -0.69 -0.55 8.43 7.23 3i3gA1 GLY 96 HA2 -0.03 0.19 0.80 -0.51 4.01 4.46 3i3gA1 GLY 96 HA3 -0.05 0.05 0.24 -0.51 4.01 3.74 3i3gA1 ALA 97 H -0.02 0.47 -0.08 -0.55 8.40 8.22 3i3gA1 ALA 97 HA -0.02 0.25 0.73 -0.75 4.34 4.55 3i3gA1 ALA 97 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 3i3gA1 GLY 98 H -0.02 0.13 -0.11 -0.55 8.43 7.87 3i3gA1 GLY 98 HA2 0.02 -0.00 0.27 -0.51 4.01 3.78 3i3gA1 GLY 98 HA3 0.00 0.18 0.38 -0.51 4.01 4.07 3i3gA1 LEU 99 H -0.09 0.15 -0.15 -0.55 8.37 7.73 3i3gA1 LEU 99 HA -0.27 0.16 0.43 -0.75 4.35 3.92 3i3gA1 LEU 99 HB2 -0.12 0.01 -0.01 -0.04 1.64 1.48 3i3gA1 LEU 99 HB3 -0.24 -0.01 -0.04 -0.04 1.64 1.30 3i3gA1 LEU 99 HG -0.18 0.02 -0.03 -0.04 1.64 1.42 3i3gA1 LEU 99 HD13 -0.41 0.01 -0.09 -0.04 0.93 0.40 3i3gA1 LEU 99 HD23 -0.87 0.03 -0.18 -0.04 0.89 -0.17 3i3gA1 GLY 100 H -0.03 0.10 -0.16 -0.55 8.43 7.80 3i3gA1 GLY 100 HA2 0.06 0.08 0.28 -0.51 4.01 3.93 3i3gA1 GLY 100 HA3 -0.07 0.09 0.20 -0.51 4.01 3.71 3i3gA1 LYS 101 H 0.23 0.09 -0.28 -0.55 8.42 7.90 3i3gA1 LYS 101 HA 0.13 0.07 0.34 -0.75 4.32 4.11 3i3gA1 LYS 101 HB2 0.12 0.01 0.05 -0.04 1.87 2.00 3i3gA1 LYS 101 HB3 0.10 0.10 0.06 -0.04 1.79 2.01 3i3gA1 LYS 101 HG2 0.07 0.01 -0.28 -0.04 1.46 1.22 3i3gA1 LYS 101 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 3i3gA1 LYS 101 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 3i3gA1 LYS 101 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 3i3gA1 LYS 101 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3i3gA1 LYS 101 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.91 3i3gA1 ALA 102 H 0.15 0.33 -0.29 -0.55 8.40 8.04 3i3gA1 ALA 102 HA 0.14 0.04 0.33 -0.75 4.34 4.10 3i3gA1 ALA 102 HB3 0.33 0.03 0.05 -0.04 1.41 1.78 3i3gA1 LEU 103 H 0.26 0.58 -0.20 -0.55 8.37 8.47 3i3gA1 LEU 103 HA 0.06 0.00 0.32 -0.75 4.35 3.98 3i3gA1 LEU 103 HB2 0.17 0.11 0.08 -0.04 1.64 1.95 3i3gA1 LEU 103 HB3 0.10 -0.02 -0.15 -0.04 1.64 1.53 3i3gA1 LEU 103 HG 0.43 0.04 -0.10 -0.04 1.64 1.97 3i3gA1 LEU 103 HD13 0.17 -0.04 -0.28 -0.04 0.93 0.74 3i3gA1 LEU 103 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.51 3i3gA1 ILE 104 H 0.17 0.60 -0.11 -0.55 8.25 8.36 3i3gA1 ILE 104 HA 0.13 -0.00 0.31 -0.75 4.18 3.86 3i3gA1 ILE 104 HB 0.13 0.08 0.09 -0.04 1.89 2.15 3i3gA1 ILE 104 HG12 0.26 0.21 0.02 -0.04 1.49 1.93 3i3gA1 ILE 104 HG13 0.19 -0.04 -0.09 -0.04 1.21 1.23 3i3gA1 ILE 104 HG23 0.19 -0.01 -0.17 -0.04 0.93 0.90 3i3gA1 ILE 104 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 3i3gA1 MET 105 H 0.11 0.67 -0.10 -0.55 8.47 8.60 3i3gA1 MET 105 HA 0.08 0.02 0.39 -0.75 4.52 4.25 3i3gA1 MET 105 HB2 0.07 0.08 0.11 -0.04 2.15 2.37 3i3gA1 MET 105 HB3 0.05 -0.04 -0.01 -0.04 2.03 1.98 3i3gA1 MET 105 HG2 0.07 0.14 0.08 -0.04 2.63 2.88 3i3gA1 MET 105 HG3 0.05 -0.05 -0.03 -0.04 2.56 2.49 3i3gA1 MET 105 HE3 0.11 -0.02 -0.12 -0.04 2.10 2.02 3i3gA1 ASP 106 H 0.06 0.57 -0.25 -0.55 8.40 8.23 3i3gA1 ASP 106 HA 0.02 -0.00 0.39 -0.75 4.63 4.28 3i3gA1 ASP 106 HB2 0.00 0.09 0.10 -0.04 2.71 2.86 3i3gA1 ASP 106 HB3 0.00 0.14 0.12 -0.04 2.70 2.93 3i3gA1 LEU 107 H 0.05 0.56 -0.16 -0.55 8.37 8.28 3i3gA1 LEU 107 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 3i3gA1 LEU 107 HB2 0.07 0.12 0.04 -0.04 1.64 1.83 3i3gA1 LEU 107 HB3 0.04 -0.06 -0.08 -0.04 1.64 1.50 3i3gA1 LEU 107 HG 0.04 0.22 -0.04 -0.04 1.64 1.82 3i3gA1 LEU 107 HD13 0.05 -0.01 -0.36 -0.04 0.93 0.57 3i3gA1 LEU 107 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.70 3i3gA1 CYS 108 H 0.07 0.55 -0.25 -0.55 8.50 8.32 3i3gA1 CYS 108 HA 0.03 -0.01 0.42 -0.75 4.58 4.27 3i3gA1 CYS 108 HB2 0.05 0.14 0.14 -0.04 2.97 3.26 3i3gA1 CYS 108 HB3 0.00 -0.03 -0.04 -0.04 2.97 2.86 3i3gA1 GLU 109 H 0.02 0.55 -0.17 -0.55 8.60 8.45 3i3gA1 GLU 109 HA 0.00 0.03 0.46 -0.75 4.29 4.03 3i3gA1 GLU 109 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 3i3gA1 GLU 109 HB3 0.01 0.14 0.18 -0.04 1.99 2.28 3i3gA1 GLU 109 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.25 3i3gA1 GLU 109 HG3 0.00 -0.01 -0.24 -0.04 2.34 2.05 3i3gA1 ILE 110 H 0.01 0.52 -0.09 -0.55 8.25 8.14 3i3gA1 ILE 110 HA -0.00 0.01 0.41 -0.75 4.18 3.85 3i3gA1 ILE 110 HB 0.00 0.09 0.11 -0.04 1.89 2.06 3i3gA1 ILE 110 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.40 3i3gA1 ILE 110 HG13 -0.00 0.22 0.06 -0.04 1.21 1.44 3i3gA1 ILE 110 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 3i3gA1 ILE 110 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3i3gA1 SER 111 H 0.00 0.62 -0.21 -0.55 8.46 8.33 3i3gA1 SER 111 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 3i3gA1 SER 111 HB2 -0.02 0.17 0.10 -0.04 3.95 4.16 3i3gA1 SER 111 HB3 -0.04 -0.08 -0.06 -0.04 3.93 3.72 3i3gA1 ARG 112 H -0.01 0.60 -0.20 -0.55 8.46 8.29 3i3gA1 ARG 112 HA -0.01 0.08 0.38 -0.75 4.34 4.04 3i3gA1 ARG 112 HB2 -0.01 0.15 0.20 -0.04 1.90 2.21 3i3gA1 ARG 112 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 3i3gA1 ARG 112 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 3i3gA1 ARG 112 HG3 -0.02 0.28 0.05 -0.04 1.67 1.94 3i3gA1 ARG 112 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3i3gA1 ARG 112 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3i3gA1 SER 113 H -0.00 0.53 -0.21 -0.55 8.46 8.23 3i3gA1 SER 113 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 3i3gA1 SER 113 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.90 3i3gA1 SER 113 HB3 -0.00 -0.00 0.11 -0.04 3.93 4.00 3i3gA1 LYS 114 H -0.00 0.40 -0.40 -0.55 8.42 7.86 3i3gA1 LYS 114 HA -0.00 0.10 0.66 -0.75 4.32 4.32 3i3gA1 LYS 114 HB2 -0.00 0.05 0.07 -0.04 1.87 1.94 3i3gA1 LYS 114 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.82 3i3gA1 LYS 114 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.44 3i3gA1 LYS 114 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 3i3gA1 LYS 114 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 3i3gA1 LYS 114 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.63 3i3gA1 LYS 114 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3i3gA1 LYS 114 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3i3gA1 GLY 115 H 0.00 0.50 -0.36 -0.55 8.43 8.03 3i3gA1 GLY 115 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 3i3gA1 GLY 115 HA3 0.02 0.03 0.48 -0.51 4.01 4.02 3i3gA1 CYS 116 H -0.00 0.39 -0.12 -0.55 8.50 8.22 3i3gA1 CYS 116 HA 0.01 0.20 0.47 -0.75 4.58 4.51 3i3gA1 CYS 116 HB2 -0.05 -0.02 -0.22 -0.04 2.97 2.64 3i3gA1 CYS 116 HB3 -0.12 -0.03 -0.05 -0.04 2.97 2.73 3i3gA1 TYR 117 H -0.02 0.38 0.25 -0.55 8.29 8.35 3i3gA1 TYR 117 HA -0.03 0.18 0.79 -0.75 4.56 4.75 3i3gA1 TYR 117 HB2 -0.03 -0.05 0.12 -0.04 3.06 3.06 3i3gA1 TYR 117 HB3 -0.02 0.07 0.07 -0.04 2.98 3.05 3i3gA1 TYR 117 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 3i3gA1 TYR 117 HE2 -0.03 0.01 -0.13 -0.04 6.85 6.66 3i3gA1 LYS 118 H -0.54 0.21 0.14 -0.55 8.42 7.67 3i3gA1 LYS 118 HA -0.22 0.16 0.52 -0.75 4.32 4.01 3i3gA1 LYS 118 HB2 -0.27 0.02 0.07 -0.04 1.87 1.64 3i3gA1 LYS 118 HB3 -0.38 0.09 -0.21 -0.04 1.79 1.24 3i3gA1 LYS 118 HG2 -1.28 -0.02 -0.05 -0.04 1.46 0.07 3i3gA1 LYS 118 HG3 -0.46 -0.04 -0.33 -0.04 1.46 0.59 3i3gA1 LYS 118 HD2 -0.24 0.02 -0.11 -0.04 1.69 1.31 3i3gA1 LYS 118 HD3 -0.13 0.01 -0.09 -0.04 1.68 1.43 3i3gA1 LYS 118 HE2 -0.15 0.01 -0.08 -0.04 2.99 2.73 3i3gA1 LYS 118 HE3 -0.24 -0.02 -0.12 -0.04 2.99 2.56 3i3gA1 VAL 119 H -0.19 0.25 0.15 -0.55 8.24 7.90 3i3gA1 VAL 119 HA -0.15 0.25 1.03 -0.75 4.13 4.50 3i3gA1 VAL 119 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 3i3gA1 VAL 119 HG13 0.12 0.00 -0.16 -0.04 0.97 0.89 3i3gA1 VAL 119 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.70 3i3gA1 ILE 120 H -0.17 0.75 0.36 -0.55 8.25 8.64 3i3gA1 ILE 120 HA 0.01 0.19 1.02 -0.75 4.18 4.65 3i3gA1 ILE 120 HB -0.09 -0.02 0.04 -0.04 1.89 1.79 3i3gA1 ILE 120 HG12 -0.47 0.05 -0.07 -0.04 1.49 0.96 3i3gA1 ILE 120 HG13 -0.28 -0.03 -0.10 -0.04 1.21 0.75 3i3gA1 ILE 120 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.50 3i3gA1 ILE 120 HD13 -0.22 -0.00 -0.10 -0.04 0.88 0.51 3i3gA1 LEU 121 H -0.07 0.32 0.23 -0.55 8.37 8.31 3i3gA1 LEU 121 HA -0.05 0.17 0.59 -0.75 4.35 4.30 3i3gA1 LEU 121 HB2 -0.20 0.03 0.06 -0.04 1.64 1.49 3i3gA1 LEU 121 HB3 -0.13 0.06 -0.04 -0.04 1.64 1.49 3i3gA1 LEU 121 HG -0.39 -0.04 -0.15 -0.04 1.64 1.02 3i3gA1 LEU 121 HD13 -0.93 -0.01 -0.44 -0.04 0.93 -0.49 3i3gA1 LEU 121 HD23 -0.60 -0.00 -0.17 -0.04 0.89 0.08 3i3gA1 ASP 122 H -0.07 0.23 0.17 -0.55 8.40 8.18 3i3gA1 ASP 122 HA -0.06 0.17 0.95 -0.75 4.63 4.93 3i3gA1 ASP 122 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.78 3i3gA1 ASP 122 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 3i3gA1 SER 123 H -0.06 0.23 0.15 -0.55 8.46 8.23 3i3gA1 SER 123 HA 0.02 0.15 0.96 -0.75 4.49 4.87 3i3gA1 SER 123 HB2 -0.33 0.02 -0.17 -0.04 3.95 3.42 3i3gA1 SER 123 HB3 -0.03 0.01 0.00 -0.04 3.93 3.87 3i3gA1 SER 124 H 0.08 0.13 0.14 -0.55 8.46 8.27 3i3gA1 SER 124 HA 0.03 0.18 0.62 -0.75 4.49 4.57 3i3gA1 SER 124 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 3i3gA1 SER 124 HB3 0.04 0.15 0.16 -0.04 3.93 4.23 3i3gA1 GLU 125 H 0.03 0.20 0.19 -0.55 8.60 8.48 3i3gA1 GLU 125 HA 0.05 0.14 0.48 -0.75 4.29 4.21 3i3gA1 GLU 125 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 3i3gA1 GLU 125 HB3 0.03 0.00 0.11 -0.04 1.99 2.08 3i3gA1 GLU 125 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 3i3gA1 GLU 125 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 3i3gA1 LYS 126 H 0.04 0.05 -0.14 -0.55 8.42 7.81 3i3gA1 LYS 126 HA 0.03 0.14 0.40 -0.75 4.32 4.14 3i3gA1 LYS 126 HB2 0.02 -0.01 0.11 -0.04 1.87 1.94 3i3gA1 LYS 126 HB3 0.02 0.01 0.02 -0.04 1.79 1.79 3i3gA1 LYS 126 HG2 0.01 0.02 0.09 -0.04 1.46 1.53 3i3gA1 LYS 126 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 3i3gA1 LYS 126 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.50 3i3gA1 LYS 126 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3i3gA1 LYS 126 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 3i3gA1 LYS 126 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 3i3gA1 SER 127 H 0.08 0.10 -0.42 -0.55 8.46 7.67 3i3gA1 SER 127 HA 0.04 0.17 0.69 -0.75 4.49 4.63 3i3gA1 SER 127 HB2 0.24 -0.02 0.03 -0.04 3.95 4.15 3i3gA1 SER 127 HB3 0.15 -0.01 0.07 -0.04 3.93 4.10 3i3gA1 LEU 128 H 0.11 0.28 -0.41 -0.55 8.37 7.80 3i3gA1 LEU 128 HA 0.21 -0.01 0.32 -0.75 4.35 4.11 3i3gA1 LEU 128 HB2 0.08 0.07 0.16 -0.04 1.64 1.91 3i3gA1 LEU 128 HB3 0.07 0.10 0.11 -0.04 1.64 1.88 3i3gA1 LEU 128 HG 0.07 -0.04 -0.11 -0.04 1.64 1.52 3i3gA1 LEU 128 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 3i3gA1 LEU 128 HD23 0.05 -0.00 0.02 -0.04 0.89 0.91 3i3gA1 PRO 129 HA 0.06 0.05 0.36 -0.51 4.44 4.39 3i3gA1 PRO 129 HB2 0.06 0.03 -0.03 -0.04 2.28 2.31 3i3gA1 PRO 129 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 3i3gA1 PRO 129 HG2 0.04 0.10 0.04 -0.04 2.03 2.16 3i3gA1 PRO 129 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 3i3gA1 PRO 129 HD2 0.07 0.17 -0.36 -0.04 3.68 3.53 3i3gA1 PRO 129 HD3 0.07 0.21 0.07 -0.04 3.65 3.95 3i3gA1 PHE 130 H 0.14 0.20 -0.34 -0.55 8.34 7.79 3i3gA1 PHE 130 HA -0.08 0.04 0.37 -0.75 4.62 4.19 3i3gA1 PHE 130 HB2 -0.15 -0.01 0.08 -0.04 3.15 3.03 3i3gA1 PHE 130 HB3 -0.29 0.18 0.13 -0.04 3.06 3.04 3i3gA1 PHE 130 HD2 -0.78 0.04 -0.06 -0.04 7.28 6.43 3i3gA1 PHE 130 HE2 -0.34 -0.05 -0.13 -0.04 7.38 6.82 3i3gA1 PHE 130 HZ -0.11 -0.02 -0.51 -0.04 7.32 6.63 3i3gA1 TYR 131 H 0.05 0.49 -0.17 -0.55 8.29 8.11 3i3gA1 TYR 131 HA -0.43 0.05 0.44 -0.75 4.56 3.87 3i3gA1 TYR 131 HB2 -0.04 0.12 0.05 -0.04 3.06 3.15 3i3gA1 TYR 131 HB3 -0.20 -0.03 -0.08 -0.04 2.98 2.63 3i3gA1 TYR 131 HD2 -0.31 0.04 -0.14 -0.04 7.15 6.70 3i3gA1 TYR 131 HE2 -0.02 -0.05 -0.09 -0.04 6.85 6.65 3i3gA1 GLU 132 H 0.09 0.48 -0.06 -0.55 8.60 8.57 3i3gA1 GLU 132 HA 0.12 0.00 0.48 -0.75 4.29 4.13 3i3gA1 GLU 132 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 3i3gA1 GLU 132 HB3 0.08 0.00 0.06 -0.04 1.99 2.09 3i3gA1 GLU 132 HG2 0.06 0.06 0.24 -0.04 2.34 2.66 3i3gA1 GLU 132 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 3i3gA1 LYS 133 H -0.03 0.45 -0.30 -0.55 8.42 7.99 3i3gA1 LYS 133 HA -0.00 0.09 0.52 -0.75 4.32 4.18 3i3gA1 LYS 133 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 3i3gA1 LYS 133 HB3 -0.07 0.09 0.08 -0.04 1.79 1.84 3i3gA1 LYS 133 HG2 -0.03 0.00 -0.10 -0.04 1.46 1.30 3i3gA1 LYS 133 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 3i3gA1 LYS 133 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3i3gA1 LYS 133 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3i3gA1 LYS 133 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3i3gA1 LYS 133 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 3i3gA1 LEU 134 H -0.09 0.23 -0.35 -0.55 8.37 7.62 3i3gA1 LEU 134 HA -0.03 0.07 0.53 -0.75 4.35 4.16 3i3gA1 LEU 134 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 3i3gA1 LEU 134 HB3 0.10 -0.04 0.09 -0.04 1.64 1.75 3i3gA1 LEU 134 HG -0.68 0.35 0.10 -0.04 1.64 1.37 3i3gA1 LEU 134 HD13 -0.55 -0.05 -0.09 -0.04 0.93 0.20 3i3gA1 LEU 134 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 3i3gA1 GLY 135 H 0.06 0.25 -0.55 -0.55 8.43 7.64 3i3gA1 GLY 135 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 3i3gA1 GLY 135 HA3 -0.04 0.14 0.78 -0.51 4.01 4.38 3i3gA1 PHE 136 H 0.36 0.24 -0.05 -0.55 8.34 8.33 3i3gA1 PHE 136 HA -0.02 0.08 0.54 -0.75 4.62 4.47 3i3gA1 PHE 136 HB2 0.06 0.06 -0.14 -0.04 3.15 3.08 3i3gA1 PHE 136 HB3 -0.01 -0.01 -0.12 -0.04 3.06 2.88 3i3gA1 PHE 136 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 3i3gA1 PHE 136 HE2 -0.03 0.02 -0.17 -0.04 7.38 7.16 3i3gA1 PHE 136 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.13 3i3gA1 ARG 137 H 0.09 0.20 0.16 -0.55 8.46 8.36 3i3gA1 ARG 137 HA 0.09 0.14 0.91 -0.75 4.34 4.72 3i3gA1 ARG 137 HB2 0.06 0.01 0.06 -0.04 1.90 1.99 3i3gA1 ARG 137 HB3 0.04 0.08 -0.07 -0.04 1.80 1.80 3i3gA1 ARG 137 HG2 0.03 -0.05 0.08 -0.04 1.67 1.70 3i3gA1 ARG 137 HG3 0.11 0.05 -0.23 -0.04 1.67 1.57 3i3gA1 ARG 137 HD2 0.06 0.00 -0.02 -0.04 3.22 3.22 3i3gA1 ARG 137 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 3i3gA1 ALA 138 H 0.07 0.11 0.11 -0.55 8.40 8.14 3i3gA1 ALA 138 HA 0.08 -0.00 0.47 -0.75 4.34 4.12 3i3gA1 ALA 138 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3i3gA1 HIS 139 H 0.12 0.09 0.12 -0.55 8.41 8.19 3i3gA1 HIS 139 HA 0.01 0.20 0.88 -0.75 4.63 4.97 3i3gA1 HIS 139 HB2 0.02 0.13 -0.01 -0.04 3.26 3.36 3i3gA1 HIS 139 HB3 0.01 -0.08 0.25 -0.04 3.20 3.33 3i3gA1 HIS 139 HD2 0.01 0.07 -0.02 -0.04 6.97 6.98 3i3gA1 HIS 139 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 3i3gA1 GLU 140 H 0.30 0.08 0.14 -0.55 8.60 8.58 3i3gA1 GLU 140 HA -0.03 0.12 0.49 -0.75 4.29 4.12 3i3gA1 GLU 140 HB2 0.13 -0.00 0.04 -0.04 2.09 2.22 3i3gA1 GLU 140 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 3i3gA1 GLU 140 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 3i3gA1 GLU 140 HG3 0.31 -0.03 0.06 -0.04 2.34 2.64 3i3gA1 ARG 141 H 0.02 0.13 0.16 -0.55 8.46 8.21 3i3gA1 ARG 141 HA 0.02 0.15 0.79 -0.75 4.34 4.54 3i3gA1 ARG 141 HB2 0.01 0.03 0.04 -0.04 1.90 1.93 3i3gA1 ARG 141 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 3i3gA1 ARG 141 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.57 3i3gA1 ARG 141 HG3 0.01 0.14 -0.23 -0.04 1.67 1.55 3i3gA1 ARG 141 HD2 0.01 -0.06 0.13 -0.04 3.22 3.26 3i3gA1 ARG 141 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3i3gA1 GLN 142 H 0.02 0.14 0.14 -0.55 8.47 8.22 3i3gA1 GLN 142 HA 0.02 0.10 0.63 -0.75 4.36 4.35 3i3gA1 GLN 142 HB2 0.01 -0.00 0.07 -0.04 2.15 2.18 3i3gA1 GLN 142 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 3i3gA1 GLN 142 HG2 0.01 0.10 -0.33 -0.04 2.40 2.14 3i3gA1 GLN 142 HG3 0.02 0.01 -0.03 -0.04 2.39 2.34 3i3gA1 GLN 142 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3i3gA1 GLN 142 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 3i3gA1 MET 143 H 0.02 0.19 0.19 -0.55 8.47 8.32 3i3gA1 MET 143 HA 0.01 0.14 0.86 -0.75 4.52 4.78 3i3gA1 MET 143 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 3i3gA1 MET 143 HB3 0.01 0.02 0.00 -0.04 2.03 2.02 3i3gA1 MET 143 HG2 0.02 0.09 -0.07 -0.04 2.63 2.62 3i3gA1 MET 143 HG3 0.01 -0.00 -0.02 -0.04 2.56 2.51 3i3gA1 MET 143 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 3i3gA1 ARG 144 H 0.01 0.22 0.14 -0.55 8.46 8.27 3i3gA1 ARG 144 HA 0.01 0.19 0.96 -0.75 4.34 4.75 3i3gA1 ARG 144 HB2 0.01 0.03 -0.19 -0.04 1.90 1.70 3i3gA1 ARG 144 HB3 0.01 -0.00 0.02 -0.04 1.80 1.79 3i3gA1 ARG 144 HG2 0.01 -0.05 -0.41 -0.04 1.67 1.17 3i3gA1 ARG 144 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 3i3gA1 ARG 144 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 3i3gA1 ARG 144 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 3i3gA1 LEU 145 H 0.01 0.25 0.09 -0.55 8.37 8.16 3i3gA1 LEU 145 HA 0.01 0.15 0.90 -0.75 4.35 4.65 3i3gA1 LEU 145 HB2 0.01 0.02 -0.09 -0.04 1.64 1.53 3i3gA1 LEU 145 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 3i3gA1 LEU 145 HG 0.00 0.05 -0.37 -0.04 1.64 1.28 3i3gA1 LEU 145 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3i3gA1 LEU 145 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 3i3gA1 ASP 146 H 0.00 0.15 0.07 -0.55 8.40 8.08 3i3gA1 ASP 146 HA 0.00 0.07 0.61 -0.75 4.63 4.56 3i3gA1 ASP 146 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 3i3gA1 ASP 146 HB3 0.00 0.09 -0.00 -0.04 2.70 2.74 3i3gA1 LEU 147 H 0.00 0.13 0.09 -0.55 8.37 8.04 3i3gA1 LEU 147 HA 0.00 0.24 0.56 -0.75 4.35 4.40 3i3gA1 LEU 147 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 3i3gA1 LEU 147 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 3i3gA1 LEU 147 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 3i3gA1 LEU 147 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 3i3gA1 LEU 147 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71