============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 24 1.000 41.466 17.071 24.645 -99.200 -91.000 PHE 36 1.000 34.745 8.451 9.974 -99.200 -91.000 TYR 39 0.840 29.508 14.342 3.510 -99.200 -91.000 HIS 53 0.900 21.932 16.810 -0.319 -99.200 -91.000 HIS 56 0.900 23.564 7.985 -6.609 -99.200 -91.000 TYR 64 0.840 18.803 -2.885 9.008 -99.200 -91.000 PHE 70 1.000 25.724 7.625 6.177 -99.200 -91.000 HIS 79 0.900 44.108 -0.993 7.927 -99.200 -91.000 TYR 88 0.840 48.394 13.643 14.889 -99.200 -91.000 TYR 96 0.840 34.203 5.645 15.393 -99.200 -91.000 TYR 103 0.840 20.977 10.970 12.438 -99.200 -91.000 HIS 109 0.900 8.795 5.759 13.436 -99.200 -91.000 TRP 119 1.040 22.838 -4.935 10.605 -99.200 -91.000 TRP6 119 1.020 23.774 -3.048 9.542 -99.200 -91.000 PHE 125 1.000 31.593 0.111 18.046 -99.200 -91.000 TRP 135 1.040 36.540 10.018 27.673 -99.200 -91.000 TRP6 135 1.020 35.101 10.171 29.538 -99.200 -91.000 TYR 165 0.840 18.958 10.032 6.953 -99.200 -91.000 TYR 179 0.840 23.068 10.768 18.494 -99.200 -91.000 TRP 187 1.040 25.118 0.893 21.283 -99.200 -91.000 TRP6 187 1.020 26.407 1.675 19.467 -99.200 -91.000 TRP 191 1.040 27.660 7.093 24.910 -99.200 -91.000 TRP6 191 1.020 26.886 8.312 23.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g3uA1 MET 1 HA 0.00 -0.12 0.28 -0.75 4.52 3.93 1g3uA1 MET 1 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 1g3uA1 MET 1 HB3 -0.07 0.00 0.14 -0.04 2.03 2.06 1g3uA1 MET 1 HG2 0.07 -0.11 -0.42 -0.04 2.63 2.13 1g3uA1 MET 1 HG3 0.13 -0.07 -0.03 -0.04 2.56 2.56 1g3uA1 MET 1 HE3 -0.13 -0.06 -0.23 -0.04 2.10 1.64 1g3uA1 LEU 2 H 0.00 0.09 0.17 -0.55 8.37 8.09 1g3uA1 LEU 2 HA -0.05 0.30 1.07 -0.75 4.35 4.92 1g3uA1 LEU 2 HB2 -0.04 0.08 -0.01 -0.04 1.64 1.63 1g3uA1 LEU 2 HB3 -0.03 -0.10 0.20 -0.04 1.64 1.67 1g3uA1 LEU 2 HG -0.13 -0.10 -0.28 -0.04 1.64 1.09 1g3uA1 LEU 2 HD13 -0.14 0.05 -0.07 -0.04 0.93 0.73 1g3uA1 LEU 2 HD23 -0.10 0.01 -0.20 -0.04 0.89 0.56 1g3uA1 ILE 3 H -0.03 0.82 0.40 -0.55 8.25 8.89 1g3uA1 ILE 3 HA 0.09 0.26 1.06 -0.75 4.18 4.83 1g3uA1 ILE 3 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 1g3uA1 ILE 3 HG12 0.19 0.03 -0.15 -0.04 1.49 1.52 1g3uA1 ILE 3 HG13 0.06 -0.00 -0.39 -0.04 1.21 0.84 1g3uA1 ILE 3 HG23 0.05 -0.04 -0.26 -0.04 0.93 0.64 1g3uA1 ILE 3 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 1g3uA1 ALA 4 H -0.00 0.69 0.36 -0.55 8.40 8.91 1g3uA1 ALA 4 HA -0.00 0.18 1.04 -0.75 4.34 4.80 1g3uA1 ALA 4 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 1g3uA1 ILE 5 H 0.03 0.86 0.34 -0.55 8.25 8.93 1g3uA1 ILE 5 HA 0.00 0.21 1.04 -0.75 4.18 4.68 1g3uA1 ILE 5 HB 0.03 -0.07 0.24 -0.04 1.89 2.04 1g3uA1 ILE 5 HG12 0.01 0.08 -0.11 -0.04 1.49 1.43 1g3uA1 ILE 5 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.04 1g3uA1 ILE 5 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1g3uA1 ILE 5 HD13 0.01 0.02 -0.19 -0.04 0.88 0.68 1g3uA1 GLU 6 H 0.01 0.82 0.34 -0.55 8.60 9.22 1g3uA1 GLU 6 HA 0.08 0.11 0.93 -0.75 4.29 4.66 1g3uA1 GLU 6 HB2 0.16 0.09 -0.13 -0.04 2.09 2.16 1g3uA1 GLU 6 HB3 0.09 -0.07 -0.01 -0.04 1.99 1.96 1g3uA1 GLU 6 HG2 0.05 0.02 -0.56 -0.04 2.34 1.81 1g3uA1 GLU 6 HG3 0.15 0.06 -0.21 -0.04 2.34 2.30 1g3uA1 GLY 7 H -0.21 0.17 0.15 -0.55 8.43 7.99 1g3uA1 GLY 7 HA2 -0.65 0.00 0.26 -0.51 4.01 3.11 1g3uA1 GLY 7 HA3 -0.16 0.25 0.82 -0.51 4.01 4.41 1g3uA1 VAL 8 H 0.01 0.15 0.12 -0.55 8.24 7.97 1g3uA1 VAL 8 HA 0.31 0.07 0.31 -0.75 4.13 4.07 1g3uA1 VAL 8 HB 0.10 -0.04 0.18 -0.04 2.12 2.32 1g3uA1 VAL 8 HG13 0.05 0.02 0.04 -0.04 0.97 1.04 1g3uA1 VAL 8 HG23 0.04 0.04 -0.13 -0.04 0.95 0.87 1g3uA1 ASP 9 H 0.23 0.12 0.12 -0.55 8.40 8.32 1g3uA1 ASP 9 HA 0.12 0.03 0.60 -0.75 4.63 4.63 1g3uA1 ASP 9 HB2 0.14 0.03 0.11 -0.04 2.71 2.95 1g3uA1 ASP 9 HB3 0.10 0.05 0.05 -0.04 2.70 2.86 1g3uA1 GLY 10 H 0.07 0.09 0.20 -0.55 8.43 8.24 1g3uA1 GLY 10 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 1g3uA1 GLY 10 HA3 0.04 0.29 0.47 -0.51 4.01 4.30 1g3uA1 ALA 11 H 0.05 0.20 -0.12 -0.55 8.40 7.98 1g3uA1 ALA 11 HA 0.02 0.13 0.41 -0.75 4.34 4.15 1g3uA1 ALA 11 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1g3uA1 GLY 12 H 0.03 -0.09 -0.11 -0.55 8.43 7.70 1g3uA1 GLY 12 HA2 0.02 0.02 0.20 -0.51 4.01 3.74 1g3uA1 GLY 12 HA3 0.01 0.30 0.72 -0.51 4.01 4.53 1g3uA1 LYS 13 H 0.03 0.00 0.01 -0.55 8.42 7.90 1g3uA1 LYS 13 HA 0.01 0.16 0.29 -0.75 4.32 4.02 1g3uA1 LYS 13 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1g3uA1 LYS 13 HB3 0.03 0.07 -0.08 -0.04 1.79 1.76 1g3uA1 LYS 13 HG2 0.01 0.11 -0.20 -0.04 1.46 1.34 1g3uA1 LYS 13 HG3 0.03 -0.11 -0.10 -0.04 1.46 1.24 1g3uA1 LYS 13 HD2 0.05 0.10 -0.27 -0.04 1.69 1.53 1g3uA1 LYS 13 HD3 0.03 -0.03 -0.52 -0.04 1.68 1.12 1g3uA1 LYS 13 HE2 0.06 -0.04 -0.07 -0.04 2.99 2.91 1g3uA1 LYS 13 HE3 0.10 0.02 -0.04 -0.04 2.99 3.03 1g3uA1 ARG 14 H 0.02 0.07 -0.10 -0.55 8.46 7.90 1g3uA1 ARG 14 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1g3uA1 ARG 14 HB2 0.01 0.09 0.01 -0.04 1.90 1.98 1g3uA1 ARG 14 HB3 0.02 0.03 0.06 -0.04 1.80 1.87 1g3uA1 ARG 14 HG2 0.02 -0.18 0.01 -0.04 1.67 1.48 1g3uA1 ARG 14 HG3 0.01 0.08 -0.16 -0.04 1.67 1.56 1g3uA1 ARG 14 HD2 0.02 0.07 -0.04 -0.04 3.22 3.23 1g3uA1 ARG 14 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1g3uA1 THR 15 H 0.01 0.03 -0.33 -0.55 8.28 7.44 1g3uA1 THR 15 HA 0.00 0.08 0.46 -0.75 4.39 4.17 1g3uA1 THR 15 HB 0.00 0.12 0.06 -0.04 4.32 4.47 1g3uA1 THR 15 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1g3uA1 LEU 16 H 0.00 0.42 -0.17 -0.55 8.37 8.08 1g3uA1 LEU 16 HA -0.01 0.04 0.44 -0.75 4.35 4.05 1g3uA1 LEU 16 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1g3uA1 LEU 16 HB3 -0.00 0.05 0.09 -0.04 1.64 1.74 1g3uA1 LEU 16 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 1g3uA1 LEU 16 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1g3uA1 LEU 16 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 1g3uA1 VAL 17 H 0.00 0.55 -0.14 -0.55 8.24 8.10 1g3uA1 VAL 17 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1g3uA1 VAL 17 HB 0.00 0.14 0.11 -0.04 2.12 2.33 1g3uA1 VAL 17 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1g3uA1 VAL 17 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1g3uA1 GLU 18 H 0.00 0.45 -0.16 -0.55 8.60 8.35 1g3uA1 GLU 18 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1g3uA1 GLU 18 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.09 1g3uA1 GLU 18 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1g3uA1 GLU 18 HG2 -0.00 0.05 0.20 -0.04 2.34 2.54 1g3uA1 GLU 18 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 1g3uA1 LYS 19 H -0.01 0.56 -0.13 -0.55 8.42 8.29 1g3uA1 LYS 19 HA -0.02 0.03 0.40 -0.75 4.32 3.97 1g3uA1 LYS 19 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 1g3uA1 LYS 19 HB3 -0.04 -0.08 0.01 -0.04 1.79 1.64 1g3uA1 LYS 19 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1g3uA1 LYS 19 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 1g3uA1 LYS 19 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1g3uA1 LYS 19 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1g3uA1 LYS 19 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1g3uA1 LYS 19 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1g3uA1 LEU 20 H -0.02 0.82 -0.03 -0.55 8.37 8.59 1g3uA1 LEU 20 HA -0.14 -0.01 0.44 -0.75 4.35 3.89 1g3uA1 LEU 20 HB2 -0.03 0.06 0.07 -0.04 1.64 1.70 1g3uA1 LEU 20 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 1g3uA1 LEU 20 HG 0.15 0.02 -0.16 -0.04 1.64 1.61 1g3uA1 LEU 20 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.52 1g3uA1 LEU 20 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 1g3uA1 SER 21 H 0.04 0.67 -0.15 -0.55 8.46 8.47 1g3uA1 SER 21 HA 0.19 0.01 0.33 -0.75 4.49 4.28 1g3uA1 SER 21 HB2 0.04 -0.03 -0.04 -0.04 3.95 3.88 1g3uA1 SER 21 HB3 0.04 -0.01 0.03 -0.04 3.93 3.94 1g3uA1 GLY 22 H 0.01 0.49 -0.26 -0.55 8.43 8.13 1g3uA1 GLY 22 HA2 0.02 0.01 0.49 -0.51 4.01 4.01 1g3uA1 GLY 22 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1g3uA1 ALA 23 H -0.07 0.53 -0.13 -0.55 8.40 8.18 1g3uA1 ALA 23 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 1g3uA1 ALA 23 HB3 -0.22 -0.01 -0.02 -0.04 1.41 1.12 1g3uA1 PHE 24 H -0.09 0.62 -0.03 -0.55 8.34 8.28 1g3uA1 PHE 24 HA -0.02 0.03 0.41 -0.75 4.62 4.29 1g3uA1 PHE 24 HB2 -0.01 0.06 0.06 -0.04 3.15 3.22 1g3uA1 PHE 24 HB3 -0.00 0.01 -0.13 -0.04 3.06 2.90 1g3uA1 PHE 24 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1g3uA1 PHE 24 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 1g3uA1 PHE 24 HZ -0.11 -0.02 -0.13 -0.04 7.32 7.01 1g3uA1 ARG 25 H 0.12 0.52 -0.20 -0.55 8.46 8.34 1g3uA1 ARG 25 HA 0.08 0.23 0.46 -0.75 4.34 4.35 1g3uA1 ARG 25 HB2 0.05 0.07 0.20 -0.04 1.90 2.17 1g3uA1 ARG 25 HB3 0.04 -0.08 0.04 -0.04 1.80 1.76 1g3uA1 ARG 25 HG2 0.06 0.02 0.11 -0.04 1.67 1.82 1g3uA1 ARG 25 HG3 0.09 0.05 0.09 -0.04 1.67 1.85 1g3uA1 ARG 25 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.14 1g3uA1 ARG 25 HD3 0.04 -0.06 0.02 -0.04 3.22 3.18 1g3uA1 ALA 26 H 0.02 0.58 -0.13 -0.55 8.40 8.32 1g3uA1 ALA 26 HA 0.01 -0.01 0.50 -0.75 4.34 4.09 1g3uA1 ALA 26 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1g3uA1 ALA 27 H 0.04 0.37 -0.42 -0.55 8.40 7.84 1g3uA1 ALA 27 HA 0.02 0.07 0.76 -0.75 4.34 4.44 1g3uA1 ALA 27 HB3 0.05 -0.00 0.10 -0.04 1.41 1.51 1g3uA1 GLY 28 H 0.05 0.38 -0.37 -0.55 8.43 7.95 1g3uA1 GLY 28 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 1g3uA1 GLY 28 HA3 0.03 0.05 0.48 -0.51 4.01 4.06 1g3uA1 ARG 29 H 0.09 0.50 -0.05 -0.55 8.46 8.45 1g3uA1 ARG 29 HA 0.03 0.13 0.75 -0.75 4.34 4.50 1g3uA1 ARG 29 HB2 0.01 -0.02 -0.24 -0.04 1.90 1.61 1g3uA1 ARG 29 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 1g3uA1 ARG 29 HG2 0.26 0.16 0.01 -0.04 1.67 2.06 1g3uA1 ARG 29 HG3 0.16 -0.04 -0.08 -0.04 1.67 1.68 1g3uA1 ARG 29 HD2 0.07 -0.01 -0.34 -0.04 3.22 2.90 1g3uA1 ARG 29 HD3 0.13 0.03 -0.23 -0.04 3.22 3.12 1g3uA1 SER 30 H 0.02 0.13 0.19 -0.55 8.46 8.25 1g3uA1 SER 30 HA 0.09 0.11 0.77 -0.75 4.49 4.70 1g3uA1 SER 30 HB2 0.12 0.06 0.10 -0.04 3.95 4.20 1g3uA1 SER 30 HB3 -0.00 0.05 0.16 -0.04 3.93 4.10 1g3uA1 VAL 31 H 0.14 0.21 0.17 -0.55 8.24 8.21 1g3uA1 VAL 31 HA -0.01 0.37 1.00 -0.75 4.13 4.73 1g3uA1 VAL 31 HB 0.04 -0.05 0.10 -0.04 2.12 2.16 1g3uA1 VAL 31 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1g3uA1 VAL 31 HG23 0.07 0.05 -0.19 -0.04 0.95 0.85 1g3uA1 ALA 32 H -0.19 0.67 0.35 -0.55 8.40 8.68 1g3uA1 ALA 32 HA -0.34 0.13 0.53 -0.75 4.34 3.91 1g3uA1 ALA 32 HB3 -0.96 0.02 0.09 -0.04 1.41 0.52 1g3uA1 THR 33 H -0.17 0.21 0.15 -0.55 8.28 7.92 1g3uA1 THR 33 HA -0.10 0.34 1.09 -0.75 4.39 4.96 1g3uA1 THR 33 HB -0.06 0.01 0.06 -0.04 4.32 4.28 1g3uA1 THR 33 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 1g3uA1 LEU 34 H -0.11 0.58 0.34 -0.55 8.37 8.64 1g3uA1 LEU 34 HA -0.18 0.09 0.55 -0.75 4.35 4.06 1g3uA1 LEU 34 HB2 -0.15 0.09 -0.17 -0.04 1.64 1.37 1g3uA1 LEU 34 HB3 -0.16 -0.01 -0.05 -0.04 1.64 1.37 1g3uA1 LEU 34 HG -0.79 -0.01 -0.22 -0.04 1.64 0.58 1g3uA1 LEU 34 HD13 -0.23 -0.02 0.05 -0.04 0.93 0.69 1g3uA1 LEU 34 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 1g3uA1 ALA 35 H -0.29 0.22 0.10 -0.55 8.40 7.89 1g3uA1 ALA 35 HA -0.13 0.15 1.12 -0.75 4.34 4.73 1g3uA1 ALA 35 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1g3uA1 PHE 36 H 0.07 0.57 0.21 -0.55 8.34 8.64 1g3uA1 PHE 36 HA -0.09 -0.06 0.53 -0.75 4.62 4.25 1g3uA1 PHE 36 HB2 0.03 0.09 -0.08 -0.04 3.15 3.15 1g3uA1 PHE 36 HB3 -0.01 -0.10 -0.04 -0.04 3.06 2.87 1g3uA1 PHE 36 HD2 0.06 0.10 -0.05 -0.04 7.28 7.35 1g3uA1 PHE 36 HE2 0.03 0.04 -0.13 -0.04 7.38 7.28 1g3uA1 PHE 36 HZ 0.06 0.05 -0.08 -0.04 7.32 7.31 1g3uA1 PRO 37 HA 0.16 0.06 0.33 -0.51 4.44 4.48 1g3uA1 PRO 37 HB2 -0.53 0.00 -0.14 -0.04 2.28 1.57 1g3uA1 PRO 37 HB3 0.20 -0.00 0.03 -0.04 2.02 2.20 1g3uA1 PRO 37 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1g3uA1 PRO 37 HG3 -0.09 0.02 0.01 -0.04 2.03 1.92 1g3uA1 PRO 37 HD2 -0.26 0.06 0.17 -0.04 3.68 3.62 1g3uA1 PRO 37 HD3 -0.13 0.14 0.40 -0.04 3.65 4.03 1g3uA1 ARG 38 H 0.05 0.08 0.05 -0.55 8.46 8.08 1g3uA1 ARG 38 HA -0.17 0.33 0.56 -0.75 4.34 4.31 1g3uA1 ARG 38 HB2 0.03 -0.12 0.15 -0.04 1.90 1.92 1g3uA1 ARG 38 HB3 -0.05 0.04 0.10 -0.04 1.80 1.86 1g3uA1 ARG 38 HG2 -0.38 0.19 0.02 -0.04 1.67 1.46 1g3uA1 ARG 38 HG3 -0.12 -0.11 0.00 -0.04 1.67 1.40 1g3uA1 ARG 38 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.14 1g3uA1 ARG 38 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.10 1g3uA1 TYR 39 H -0.34 0.48 0.02 -0.55 8.29 7.90 1g3uA1 TYR 39 HA 0.05 -0.10 0.23 -0.75 4.56 3.99 1g3uA1 TYR 39 HB2 0.02 0.05 0.10 -0.04 3.06 3.20 1g3uA1 TYR 39 HB3 0.03 0.02 0.02 -0.04 2.98 3.01 1g3uA1 TYR 39 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 1g3uA1 TYR 39 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.87 1g3uA1 GLY 40 H 0.14 0.07 0.16 -0.55 8.43 8.25 1g3uA1 GLY 40 HA2 0.06 -0.00 0.34 -0.51 4.01 3.90 1g3uA1 GLY 40 HA3 0.06 0.19 0.49 -0.51 4.01 4.25 1g3uA1 GLN 41 H 0.05 0.52 -0.30 -0.55 8.47 8.19 1g3uA1 GLN 41 HA 0.03 0.19 0.74 -0.75 4.36 4.57 1g3uA1 GLN 41 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1g3uA1 GLN 41 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1g3uA1 GLN 41 HG2 0.01 0.03 -0.14 -0.04 2.40 2.27 1g3uA1 GLN 41 HG3 0.01 0.09 -0.16 -0.04 2.39 2.29 1g3uA1 GLN 41 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.88 1g3uA1 GLN 41 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.64 1g3uA1 SER 42 H 0.05 0.18 0.11 -0.55 8.46 8.26 1g3uA1 SER 42 HA 0.04 0.26 0.61 -0.75 4.49 4.65 1g3uA1 SER 42 HB2 0.04 -0.00 0.18 -0.04 3.95 4.12 1g3uA1 SER 42 HB3 0.05 0.23 -0.07 -0.04 3.93 4.10 1g3uA1 VAL 43 H 0.02 0.28 0.13 -0.55 8.24 8.13 1g3uA1 VAL 43 HA 0.02 0.10 0.45 -0.75 4.13 3.96 1g3uA1 VAL 43 HB 0.00 0.01 0.11 -0.04 2.12 2.20 1g3uA1 VAL 43 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1g3uA1 VAL 43 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1g3uA1 ALA 44 H 0.01 0.16 -0.08 -0.55 8.40 7.95 1g3uA1 ALA 44 HA -0.04 0.09 0.39 -0.75 4.34 4.02 1g3uA1 ALA 44 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1g3uA1 ALA 45 H 0.04 0.10 -0.35 -0.55 8.40 7.65 1g3uA1 ALA 45 HA 0.07 0.07 0.29 -0.75 4.34 4.02 1g3uA1 ALA 45 HB3 0.04 0.03 -0.14 -0.04 1.41 1.30 1g3uA1 ASP 46 H 0.08 0.43 -0.18 -0.55 8.40 8.19 1g3uA1 ASP 46 HA 0.19 0.04 0.46 -0.75 4.63 4.57 1g3uA1 ASP 46 HB2 0.06 0.08 0.16 -0.04 2.71 2.97 1g3uA1 ASP 46 HB3 0.08 0.03 0.01 -0.04 2.70 2.77 1g3uA1 ILE 47 H 0.01 0.73 -0.01 -0.55 8.25 8.43 1g3uA1 ILE 47 HA 0.04 0.02 0.46 -0.75 4.18 3.95 1g3uA1 ILE 47 HB -0.10 0.07 0.10 -0.04 1.89 1.92 1g3uA1 ILE 47 HG12 -0.23 -0.03 0.01 -0.04 1.49 1.20 1g3uA1 ILE 47 HG13 -0.06 0.09 0.08 -0.04 1.21 1.28 1g3uA1 ILE 47 HG23 -0.34 -0.01 -0.13 -0.04 0.93 0.41 1g3uA1 ILE 47 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.63 1g3uA1 ALA 48 H -0.05 0.54 -0.21 -0.55 8.40 8.14 1g3uA1 ALA 48 HA -0.12 0.00 0.39 -0.75 4.34 3.86 1g3uA1 ALA 48 HB3 -0.36 0.03 0.05 -0.04 1.41 1.08 1g3uA1 ALA 49 H 0.17 0.48 -0.20 -0.55 8.40 8.30 1g3uA1 ALA 49 HA 0.18 -0.02 0.38 -0.75 4.34 4.12 1g3uA1 ALA 49 HB3 0.20 0.03 0.09 -0.04 1.41 1.69 1g3uA1 GLU 50 H 0.13 0.60 -0.08 -0.55 8.60 8.70 1g3uA1 GLU 50 HA 0.08 0.06 0.43 -0.75 4.29 4.11 1g3uA1 GLU 50 HB2 0.30 0.08 0.13 -0.04 2.09 2.56 1g3uA1 GLU 50 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 1g3uA1 GLU 50 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1g3uA1 GLU 50 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 1g3uA1 ALA 51 H 0.16 0.70 -0.17 -0.55 8.40 8.55 1g3uA1 ALA 51 HA 0.06 0.26 0.48 -0.75 4.34 4.39 1g3uA1 ALA 51 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1g3uA1 LEU 52 H -0.02 0.53 -0.16 -0.55 8.37 8.18 1g3uA1 LEU 52 HA -0.15 0.04 0.65 -0.75 4.35 4.13 1g3uA1 LEU 52 HB2 -0.12 0.24 0.18 -0.04 1.64 1.89 1g3uA1 LEU 52 HB3 -0.31 -0.29 0.19 -0.04 1.64 1.19 1g3uA1 LEU 52 HG -0.16 0.24 0.08 -0.04 1.64 1.75 1g3uA1 LEU 52 HD13 -0.34 -0.04 0.01 -0.04 0.93 0.51 1g3uA1 LEU 52 HD23 -0.62 -0.03 0.02 -0.04 0.89 0.22 1g3uA1 HIS 53 H 0.07 0.35 -0.43 -0.55 8.41 7.85 1g3uA1 HIS 53 HA -0.03 0.13 0.91 -0.75 4.63 4.89 1g3uA1 HIS 53 HB2 -0.04 0.04 0.13 -0.04 3.26 3.34 1g3uA1 HIS 53 HB3 -0.04 -0.02 0.19 -0.04 3.20 3.28 1g3uA1 HIS 53 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.86 1g3uA1 HIS 53 HE1 -0.08 -0.07 -0.09 -0.04 7.75 7.47 1g3uA1 GLY 54 H -0.01 0.36 -0.27 -0.55 8.43 7.96 1g3uA1 GLY 54 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 1g3uA1 GLY 54 HA3 -0.00 0.10 0.36 -0.51 4.01 3.95 1g3uA1 GLU 55 H -0.05 0.47 0.03 -0.55 8.60 8.50 1g3uA1 GLU 55 HA -0.15 0.14 0.75 -0.75 4.29 4.28 1g3uA1 GLU 55 HB2 -0.48 -0.04 -0.26 -0.04 2.09 1.27 1g3uA1 GLU 55 HB3 -0.66 -0.13 0.06 -0.04 1.99 1.22 1g3uA1 GLU 55 HG2 -0.12 0.04 -0.14 -0.04 2.34 2.08 1g3uA1 GLU 55 HG3 -0.09 0.15 -0.12 -0.04 2.34 2.23 1g3uA1 HIS 56 H -0.27 0.14 0.13 -0.55 8.41 7.87 1g3uA1 HIS 56 HA -0.00 0.02 0.30 -0.75 4.63 4.20 1g3uA1 HIS 56 HB2 -0.01 0.12 0.02 -0.04 3.26 3.36 1g3uA1 HIS 56 HB3 -0.01 -0.03 0.12 -0.04 3.20 3.24 1g3uA1 HIS 56 HD2 -0.00 0.09 -0.16 -0.04 6.97 6.84 1g3uA1 HIS 56 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 1g3uA1 GLY 57 H 0.01 0.09 -0.10 -0.55 8.43 7.88 1g3uA1 GLY 57 HA2 0.01 0.09 0.29 -0.51 4.01 3.90 1g3uA1 GLY 57 HA3 0.03 -0.03 0.30 -0.51 4.01 3.80 1g3uA1 ASP 58 H 0.02 0.12 0.17 -0.55 8.40 8.17 1g3uA1 ASP 58 HA 0.02 0.16 0.47 -0.75 4.63 4.52 1g3uA1 ASP 58 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1g3uA1 ASP 58 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 1g3uA1 LEU 59 H 0.04 0.58 -0.36 -0.55 8.37 8.09 1g3uA1 LEU 59 HA 0.02 -0.02 0.19 -0.75 4.35 3.79 1g3uA1 LEU 59 HB2 0.05 0.25 0.17 -0.04 1.64 2.06 1g3uA1 LEU 59 HB3 0.04 0.01 0.07 -0.04 1.64 1.73 1g3uA1 LEU 59 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 1g3uA1 LEU 59 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1g3uA1 LEU 59 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 1g3uA1 ALA 60 H 0.03 0.27 -0.10 -0.55 8.40 8.05 1g3uA1 ALA 60 HA 0.02 0.03 0.25 -0.75 4.34 3.89 1g3uA1 ALA 60 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 1g3uA1 SER 61 H 0.03 0.21 -0.51 -0.55 8.46 7.64 1g3uA1 SER 61 HA 0.05 0.07 0.40 -0.75 4.49 4.25 1g3uA1 SER 61 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1g3uA1 SER 61 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 1g3uA1 SER 62 H 0.03 0.46 -0.24 -0.55 8.46 8.17 1g3uA1 SER 62 HA 0.03 0.11 0.90 -0.75 4.49 4.78 1g3uA1 SER 62 HB2 0.02 0.08 0.08 -0.04 3.95 4.09 1g3uA1 SER 62 HB3 0.02 0.19 0.20 -0.04 3.93 4.29 1g3uA1 VAL 63 H 0.04 0.25 0.14 -0.55 8.24 8.12 1g3uA1 VAL 63 HA 0.01 0.14 0.49 -0.75 4.13 4.01 1g3uA1 VAL 63 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 1g3uA1 VAL 63 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 1g3uA1 VAL 63 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 1g3uA1 TYR 64 H 0.13 0.13 -0.05 -0.55 8.29 7.95 1g3uA1 TYR 64 HA -0.39 0.08 0.39 -0.75 4.56 3.88 1g3uA1 TYR 64 HB2 -0.24 0.01 0.07 -0.04 3.06 2.87 1g3uA1 TYR 64 HB3 -0.41 0.06 -0.02 -0.04 2.98 2.57 1g3uA1 TYR 64 HD2 -1.18 -0.01 0.00 -0.04 7.15 5.92 1g3uA1 TYR 64 HE2 -0.89 0.03 -0.04 -0.04 6.85 5.91 1g3uA1 ALA 65 H 0.03 0.08 -0.27 -0.55 8.40 7.69 1g3uA1 ALA 65 HA 0.03 0.05 0.47 -0.75 4.34 4.15 1g3uA1 ALA 65 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 1g3uA1 MET 66 H 0.00 0.50 -0.21 -0.55 8.47 8.22 1g3uA1 MET 66 HA -0.15 0.01 0.38 -0.75 4.52 4.00 1g3uA1 MET 66 HB2 0.12 0.12 0.17 -0.04 2.15 2.52 1g3uA1 MET 66 HB3 0.16 -0.08 0.02 -0.04 2.03 2.09 1g3uA1 MET 66 HG2 0.04 0.26 0.05 -0.04 2.63 2.94 1g3uA1 MET 66 HG3 0.12 0.02 0.03 -0.04 2.56 2.69 1g3uA1 MET 66 HE3 -0.19 0.03 0.02 -0.04 2.10 1.91 1g3uA1 ALA 67 H 0.00 0.55 -0.10 -0.55 8.40 8.31 1g3uA1 ALA 67 HA 0.28 -0.03 0.33 -0.75 4.34 4.17 1g3uA1 ALA 67 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 1g3uA1 THR 68 H 0.12 0.60 -0.26 -0.55 8.28 8.19 1g3uA1 THR 68 HA 0.29 -0.01 0.44 -0.75 4.39 4.36 1g3uA1 THR 68 HB 0.10 0.12 0.18 -0.04 4.32 4.68 1g3uA1 THR 68 HG23 0.12 -0.02 -0.07 -0.04 1.22 1.22 1g3uA1 LEU 69 H -0.06 0.60 -0.09 -0.55 8.37 8.27 1g3uA1 LEU 69 HA -0.06 -0.02 0.43 -0.75 4.35 3.94 1g3uA1 LEU 69 HB2 -0.40 0.14 0.16 -0.04 1.64 1.49 1g3uA1 LEU 69 HB3 -0.24 0.01 0.01 -0.04 1.64 1.38 1g3uA1 LEU 69 HG -0.10 0.21 0.05 -0.04 1.64 1.76 1g3uA1 LEU 69 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1g3uA1 LEU 69 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 1g3uA1 PHE 70 H -0.18 0.54 -0.15 -0.55 8.34 7.99 1g3uA1 PHE 70 HA 0.01 -0.05 0.36 -0.75 4.62 4.18 1g3uA1 PHE 70 HB2 0.02 0.11 0.06 -0.04 3.15 3.30 1g3uA1 PHE 70 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.91 1g3uA1 PHE 70 HD2 0.03 -0.05 -0.11 -0.04 7.28 7.10 1g3uA1 PHE 70 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.30 1g3uA1 PHE 70 HZ -0.04 0.00 -0.09 -0.04 7.32 7.16 1g3uA1 ALA 71 H 0.13 0.60 -0.15 -0.55 8.40 8.43 1g3uA1 ALA 71 HA -0.06 -0.00 0.55 -0.75 4.34 4.07 1g3uA1 ALA 71 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1g3uA1 LEU 72 H 0.02 0.75 -0.03 -0.55 8.37 8.57 1g3uA1 LEU 72 HA -0.01 0.06 0.44 -0.75 4.35 4.08 1g3uA1 LEU 72 HB2 0.00 0.06 0.14 -0.04 1.64 1.79 1g3uA1 LEU 72 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 1g3uA1 LEU 72 HG 0.02 0.17 0.03 -0.04 1.64 1.82 1g3uA1 LEU 72 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1g3uA1 LEU 72 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1g3uA1 ASP 73 H 0.04 0.59 -0.17 -0.55 8.40 8.31 1g3uA1 ASP 73 HA 0.07 -0.05 0.55 -0.75 4.63 4.45 1g3uA1 ASP 73 HB2 0.10 -0.07 0.03 -0.04 2.71 2.73 1g3uA1 ASP 73 HB3 0.14 0.23 0.15 -0.04 2.70 3.19 1g3uA1 ARG 74 H -0.04 0.51 -0.10 -0.55 8.46 8.28 1g3uA1 ARG 74 HA -0.06 0.00 0.40 -0.75 4.34 3.93 1g3uA1 ARG 74 HB2 -0.22 0.11 0.18 -0.04 1.90 1.94 1g3uA1 ARG 74 HB3 -0.25 0.02 -0.03 -0.04 1.80 1.50 1g3uA1 ARG 74 HG2 -1.65 0.00 -0.02 -0.04 1.67 -0.04 1g3uA1 ARG 74 HG3 -0.62 -0.00 0.01 -0.04 1.67 1.01 1g3uA1 ARG 74 HD2 -0.57 0.05 -0.06 -0.04 3.22 2.60 1g3uA1 ARG 74 HD3 -0.58 -0.09 -0.12 -0.04 3.22 2.39 1g3uA1 ALA 75 H -0.04 0.61 -0.09 -0.55 8.40 8.34 1g3uA1 ALA 75 HA -0.06 0.08 0.39 -0.75 4.34 4.00 1g3uA1 ALA 75 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1g3uA1 GLY 76 H 0.02 0.41 -0.28 -0.55 8.43 8.05 1g3uA1 GLY 76 HA2 0.03 0.02 0.55 -0.51 4.01 4.11 1g3uA1 GLY 76 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 1g3uA1 ALA 77 H 0.08 0.58 -0.36 -0.55 8.40 8.14 1g3uA1 ALA 77 HA 0.09 0.12 0.91 -0.75 4.34 4.71 1g3uA1 ALA 77 HB3 0.27 -0.00 0.09 -0.04 1.41 1.73 1g3uA1 VAL 78 H -0.05 0.43 -0.12 -0.55 8.24 7.95 1g3uA1 VAL 78 HA 0.00 0.04 0.22 -0.75 4.13 3.63 1g3uA1 VAL 78 HB -0.39 -0.03 0.15 -0.04 2.12 1.81 1g3uA1 VAL 78 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.72 1g3uA1 VAL 78 HG23 -0.08 0.06 0.08 -0.04 0.95 0.97 1g3uA1 HIS 79 H -0.20 0.16 -0.13 -0.55 8.41 7.69 1g3uA1 HIS 79 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1g3uA1 HIS 79 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 1g3uA1 HIS 79 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 1g3uA1 HIS 79 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 1g3uA1 HIS 79 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1g3uA1 THR 80 H 0.10 0.10 -0.28 -0.55 8.28 7.65 1g3uA1 THR 80 HA 0.07 0.04 0.51 -0.75 4.39 4.25 1g3uA1 THR 80 HB 0.07 0.17 0.18 -0.04 4.32 4.70 1g3uA1 THR 80 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1g3uA1 ILE 81 H 0.07 0.70 -0.03 -0.55 8.25 8.44 1g3uA1 ILE 81 HA 0.03 -0.02 0.31 -0.75 4.18 3.75 1g3uA1 ILE 81 HB 0.07 0.14 0.15 -0.04 1.89 2.20 1g3uA1 ILE 81 HG12 0.11 -0.06 -0.05 -0.04 1.49 1.45 1g3uA1 ILE 81 HG13 0.15 0.08 0.03 -0.04 1.21 1.43 1g3uA1 ILE 81 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 1g3uA1 ILE 81 HD13 0.25 -0.02 -0.10 -0.04 0.88 0.96 1g3uA1 GLN 82 H 0.06 0.59 -0.07 -0.55 8.47 8.50 1g3uA1 GLN 82 HA 0.04 0.03 0.35 -0.75 4.36 4.02 1g3uA1 GLN 82 HB2 0.10 0.02 0.17 -0.04 2.15 2.40 1g3uA1 GLN 82 HB3 0.07 -0.03 0.02 -0.04 2.02 2.03 1g3uA1 GLN 82 HG2 0.04 -0.02 0.04 -0.04 2.40 2.43 1g3uA1 GLN 82 HG3 0.04 0.03 0.08 -0.04 2.39 2.50 1g3uA1 GLN 82 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 1g3uA1 GLN 82 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 1g3uA1 GLY 83 H 0.07 0.63 -0.12 -0.55 8.43 8.46 1g3uA1 GLY 83 HA2 0.05 -0.01 0.53 -0.51 4.01 4.08 1g3uA1 GLY 83 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1g3uA1 LEU 84 H 0.05 0.64 -0.06 -0.55 8.37 8.45 1g3uA1 LEU 84 HA 0.19 -0.02 0.45 -0.75 4.35 4.22 1g3uA1 LEU 84 HB2 -0.01 0.12 0.07 -0.04 1.64 1.78 1g3uA1 LEU 84 HB3 -0.07 -0.06 -0.07 -0.04 1.64 1.40 1g3uA1 LEU 84 HG 0.01 0.21 0.02 -0.04 1.64 1.84 1g3uA1 LEU 84 HD13 -0.09 -0.04 -0.16 -0.04 0.93 0.60 1g3uA1 LEU 84 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 1g3uA1 CYS 85 H 0.04 0.53 -0.12 -0.55 8.50 8.40 1g3uA1 CYS 85 HA 0.03 0.13 0.46 -0.75 4.58 4.45 1g3uA1 CYS 85 HB2 0.02 0.06 0.09 -0.04 2.97 3.10 1g3uA1 CYS 85 HB3 0.01 0.00 -0.02 -0.04 2.97 2.92 1g3uA1 ARG 86 H 0.05 0.32 -0.27 -0.55 8.46 8.00 1g3uA1 ARG 86 HA 0.01 0.06 0.63 -0.75 4.34 4.30 1g3uA1 GLY 87 H 0.08 0.31 -0.16 -0.55 8.43 8.12 1g3uA1 GLY 87 HA2 -0.08 0.02 0.45 -0.51 4.01 3.89 1g3uA1 GLY 87 HA3 -0.05 -0.07 0.25 -0.51 4.01 3.63 1g3uA1 TYR 88 H 0.15 0.50 -0.15 -0.55 8.29 8.24 1g3uA1 TYR 88 HA -0.03 0.06 0.89 -0.75 4.56 4.73 1g3uA1 TYR 88 HB2 -0.04 0.19 -0.11 -0.04 3.06 3.06 1g3uA1 TYR 88 HB3 -0.05 -0.03 -0.27 -0.04 2.98 2.60 1g3uA1 TYR 88 HD2 -0.02 -0.01 -0.23 -0.04 7.15 6.85 1g3uA1 TYR 88 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1g3uA1 ASP 89 H 0.06 0.02 0.15 -0.55 8.40 8.08 1g3uA1 ASP 89 HA -0.01 0.10 0.47 -0.75 4.63 4.44 1g3uA1 ASP 89 HB2 -0.02 0.16 0.25 -0.04 2.71 3.05 1g3uA1 ASP 89 HB3 -0.05 -0.01 0.01 -0.04 2.70 2.61 1g3uA1 VAL 90 H -0.03 0.42 0.13 -0.55 8.24 8.21 1g3uA1 VAL 90 HA -0.16 0.39 0.95 -0.75 4.13 4.56 1g3uA1 VAL 90 HB -0.33 -0.09 0.08 -0.04 2.12 1.74 1g3uA1 VAL 90 HG13 -0.51 -0.03 -0.21 -0.04 0.97 0.18 1g3uA1 VAL 90 HG23 -0.84 -0.01 -0.18 -0.04 0.95 -0.12 1g3uA1 VAL 91 H -0.08 0.92 0.31 -0.55 8.24 8.83 1g3uA1 VAL 91 HA -0.12 0.22 0.97 -0.75 4.13 4.45 1g3uA1 VAL 91 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 1g3uA1 VAL 91 HG13 -0.09 -0.04 -0.23 -0.04 0.97 0.56 1g3uA1 VAL 91 HG23 -0.04 0.01 -0.34 -0.04 0.95 0.55 1g3uA1 ILE 92 H -0.09 0.75 0.35 -0.55 8.25 8.71 1g3uA1 ILE 92 HA -0.04 0.26 1.06 -0.75 4.18 4.70 1g3uA1 ILE 92 HB -0.02 -0.03 0.09 -0.04 1.89 1.88 1g3uA1 ILE 92 HG12 0.02 0.03 -0.21 -0.04 1.49 1.28 1g3uA1 ILE 92 HG13 -0.06 0.03 -0.35 -0.04 1.21 0.79 1g3uA1 ILE 92 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1g3uA1 ILE 92 HD13 0.16 -0.01 -0.17 -0.04 0.88 0.81 1g3uA1 LEU 93 H -0.04 0.74 0.42 -0.55 8.37 8.94 1g3uA1 LEU 93 HA -0.04 0.29 1.06 -0.75 4.35 4.90 1g3uA1 LEU 93 HB2 -0.04 -0.16 0.11 -0.04 1.64 1.51 1g3uA1 LEU 93 HB3 0.11 0.14 -0.06 -0.04 1.64 1.79 1g3uA1 LEU 93 HG -0.16 0.11 -0.16 -0.04 1.64 1.39 1g3uA1 LEU 93 HD13 -0.65 -0.02 -0.12 -0.04 0.93 0.10 1g3uA1 LEU 93 HD23 -0.03 0.00 -0.23 -0.04 0.89 0.59 1g3uA1 ASP 94 H -0.02 0.67 0.43 -0.55 8.40 8.93 1g3uA1 ASP 94 HA 0.04 0.04 0.91 -0.75 4.63 4.87 1g3uA1 ASP 94 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 1g3uA1 ASP 94 HB3 -0.01 -0.03 0.30 -0.04 2.70 2.92 1g3uA1 ARG 95 H 0.10 0.55 0.25 -0.55 8.46 8.80 1g3uA1 ARG 95 HA 0.16 -0.00 0.45 -0.75 4.34 4.20 1g3uA1 ARG 95 HB2 0.13 0.43 0.54 -0.04 1.90 2.96 1g3uA1 ARG 95 HB3 0.11 -0.10 0.07 -0.04 1.80 1.84 1g3uA1 ARG 95 HG2 0.13 -0.08 0.10 -0.04 1.67 1.78 1g3uA1 ARG 95 HG3 0.08 -0.05 -0.14 -0.04 1.67 1.52 1g3uA1 ARG 95 HD2 -0.01 0.27 0.10 -0.04 3.22 3.54 1g3uA1 ARG 95 HD3 -0.05 -0.11 0.00 -0.04 3.22 3.03 1g3uA1 TYR 96 H 0.24 -0.00 0.02 -0.55 8.29 8.00 1g3uA1 TYR 96 HA -0.03 0.21 0.44 -0.75 4.56 4.43 1g3uA1 TYR 96 HB2 0.12 0.14 -0.38 -0.04 3.06 2.90 1g3uA1 TYR 96 HB3 0.10 -0.09 -0.04 -0.04 2.98 2.91 1g3uA1 TYR 96 HD2 -0.07 0.00 0.00 -0.04 7.15 7.04 1g3uA1 TYR 96 HE2 0.01 0.14 -0.03 -0.04 6.85 6.93 1g3uA1 VAL 97 H -0.73 0.32 0.08 -0.55 8.24 7.36 1g3uA1 VAL 97 HA -0.24 0.06 0.13 -0.75 4.13 3.31 1g3uA1 VAL 97 HB -0.21 0.07 0.05 -0.04 2.12 1.99 1g3uA1 VAL 97 HG13 -0.49 0.00 -0.15 -0.04 0.97 0.28 1g3uA1 VAL 97 HG23 -1.10 0.04 -0.04 -0.04 0.95 -0.18 1g3uA1 ALA 98 H 0.31 0.17 -0.19 -0.55 8.40 8.14 1g3uA1 ALA 98 HA -0.00 0.06 0.38 -0.75 4.34 4.03 1g3uA1 ALA 98 HB3 0.60 0.05 -0.04 -0.04 1.41 1.97 1g3uA1 SER 99 H 0.19 0.25 -0.27 -0.55 8.46 8.09 1g3uA1 SER 99 HA 0.23 0.01 0.49 -0.75 4.49 4.47 1g3uA1 SER 99 HB2 0.03 0.21 0.07 -0.04 3.95 4.22 1g3uA1 SER 99 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.87 1g3uA1 ASN 100 H -0.00 0.37 -0.21 -0.55 8.53 8.14 1g3uA1 ASN 100 HA 0.03 0.02 0.43 -0.75 4.76 4.48 1g3uA1 ASN 100 HB2 0.00 0.09 0.11 -0.04 2.88 3.04 1g3uA1 ASN 100 HB3 0.07 0.02 -0.02 -0.04 2.79 2.81 1g3uA1 ASN 100 HD21 0.24 0.39 0.14 -0.04 7.03 7.76 1g3uA1 ASN 100 HD22 0.12 0.01 -0.02 -0.04 7.74 7.80 1g3uA1 ALA 101 H -0.13 0.34 -0.14 -0.55 8.40 7.93 1g3uA1 ALA 101 HA -0.14 0.00 0.35 -0.75 4.34 3.80 1g3uA1 ALA 101 HB3 -0.68 0.03 0.06 -0.04 1.41 0.79 1g3uA1 ALA 102 H -0.32 0.61 -0.15 -0.55 8.40 7.99 1g3uA1 ALA 102 HA -0.45 0.01 0.25 -0.75 4.34 3.39 1g3uA1 ALA 102 HB3 -0.98 0.02 0.06 -0.04 1.41 0.47 1g3uA1 TYR 103 H -0.01 0.60 -0.04 -0.55 8.29 8.29 1g3uA1 TYR 103 HA -0.25 0.03 0.47 -0.75 4.56 4.06 1g3uA1 TYR 103 HB2 -0.13 0.16 0.11 -0.04 3.06 3.17 1g3uA1 TYR 103 HB3 -0.25 -0.02 -0.02 -0.04 2.98 2.65 1g3uA1 TYR 103 HD2 -0.26 0.14 0.06 -0.04 7.15 7.05 1g3uA1 TYR 103 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 1g3uA1 SER 104 H -0.07 0.54 -0.24 -0.55 8.46 8.14 1g3uA1 SER 104 HA -0.13 0.03 0.34 -0.75 4.49 3.98 1g3uA1 SER 104 HB2 -0.13 0.04 0.07 -0.04 3.95 3.88 1g3uA1 SER 104 HB3 -0.30 -0.11 -0.03 -0.04 3.93 3.46 1g3uA1 ALA 105 H -0.18 0.62 -0.16 -0.55 8.40 8.14 1g3uA1 ALA 105 HA -0.11 -0.10 0.34 -0.75 4.34 3.71 1g3uA1 ALA 105 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.13 1g3uA1 ALA 106 H -0.24 0.54 -0.22 -0.55 8.40 7.93 1g3uA1 ALA 106 HA -0.24 0.05 0.43 -0.75 4.34 3.82 1g3uA1 ALA 106 HB3 -0.30 0.01 0.03 -0.04 1.41 1.11 1g3uA1 ARG 107 H -0.18 0.60 -0.12 -0.55 8.46 8.21 1g3uA1 ARG 107 HA -0.14 0.01 0.49 -0.75 4.34 3.95 1g3uA1 ARG 107 HB2 -0.11 0.06 0.16 -0.04 1.90 1.98 1g3uA1 ARG 107 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.73 1g3uA1 ARG 107 HG2 -0.22 -0.06 0.06 -0.04 1.67 1.41 1g3uA1 ARG 107 HG3 -0.26 0.20 0.08 -0.04 1.67 1.66 1g3uA1 ARG 107 HD2 -0.48 -0.07 -0.03 -0.04 3.22 2.61 1g3uA1 ARG 107 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.06 1g3uA1 LEU 108 H -0.08 0.36 -0.27 -0.55 8.37 7.83 1g3uA1 LEU 108 HA 0.07 0.12 0.70 -0.75 4.35 4.49 1g3uA1 LEU 108 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 1g3uA1 LEU 108 HB3 0.02 -0.05 0.13 -0.04 1.64 1.70 1g3uA1 LEU 108 HG -0.05 0.04 -0.02 -0.04 1.64 1.57 1g3uA1 LEU 108 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1g3uA1 LEU 108 HD23 0.05 -0.00 0.03 -0.04 0.89 0.92 1g3uA1 HIS 109 H -0.13 0.35 -0.37 -0.55 8.41 7.72 1g3uA1 HIS 109 HA -0.06 0.02 0.32 -0.75 4.63 4.16 1g3uA1 HIS 109 HB2 -0.03 0.16 -0.09 -0.04 3.26 3.26 1g3uA1 HIS 109 HB3 -0.04 -0.08 0.22 -0.04 3.20 3.26 1g3uA1 HIS 109 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 1g3uA1 HIS 109 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1g3uA1 GLU 110 H -0.05 0.61 -0.03 -0.55 8.60 8.58 1g3uA1 GLU 110 HA -0.01 0.16 0.79 -0.75 4.29 4.48 1g3uA1 GLU 110 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.06 1g3uA1 GLU 110 HB3 -0.02 -0.12 0.16 -0.04 1.99 1.96 1g3uA1 GLU 110 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1g3uA1 GLU 110 HG3 0.01 0.22 -0.21 -0.04 2.34 2.32 1g3uA1 ASN 111 H -0.03 0.08 0.12 -0.55 8.53 8.15 1g3uA1 ASN 111 HA -0.09 0.29 0.85 -0.75 4.76 5.05 1g3uA1 ASN 111 HB2 -0.06 -0.07 0.18 -0.04 2.88 2.89 1g3uA1 ASN 111 HB3 -0.04 0.13 0.02 -0.04 2.79 2.86 1g3uA1 ASN 111 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.01 1g3uA1 ASN 111 HD22 -0.02 0.07 -0.00 -0.04 7.74 7.75 1g3uA1 ALA 112 H -0.10 0.22 0.13 -0.55 8.40 8.10 1g3uA1 ALA 112 HA -0.18 0.06 0.28 -0.75 4.34 3.75 1g3uA1 ALA 112 HB3 -0.15 0.05 0.01 -0.04 1.41 1.28 1g3uA1 ALA 113 H -0.02 0.03 -0.27 -0.55 8.40 7.59 1g3uA1 ALA 113 HA 0.07 0.24 0.75 -0.75 4.34 4.64 1g3uA1 ALA 113 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1g3uA1 GLY 114 H -0.00 0.38 -0.41 -0.55 8.43 7.86 1g3uA1 GLY 114 HA2 0.03 0.19 0.39 -0.51 4.01 4.12 1g3uA1 GLY 114 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 1g3uA1 LYS 115 H 0.05 0.17 0.15 -0.55 8.42 8.24 1g3uA1 LYS 115 HA 0.12 0.16 0.28 -0.75 4.32 4.13 1g3uA1 LYS 115 HB2 0.08 -0.01 0.12 -0.04 1.87 2.03 1g3uA1 LYS 115 HB3 0.12 0.04 -0.01 -0.04 1.79 1.90 1g3uA1 LYS 115 HG2 0.07 0.04 0.00 -0.04 1.46 1.53 1g3uA1 LYS 115 HG3 0.05 0.02 0.08 -0.04 1.46 1.56 1g3uA1 LYS 115 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1g3uA1 LYS 115 HD3 0.06 -0.01 0.00 -0.04 1.68 1.70 1g3uA1 LYS 115 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1g3uA1 LYS 115 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1g3uA1 ALA 116 H 0.06 0.10 -0.07 -0.55 8.40 7.94 1g3uA1 ALA 116 HA 0.11 0.10 0.38 -0.75 4.34 4.17 1g3uA1 ALA 116 HB3 -0.11 0.02 -0.07 -0.04 1.41 1.21 1g3uA1 ALA 117 H 0.03 0.14 -0.25 -0.55 8.40 7.77 1g3uA1 ALA 117 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 1g3uA1 ALA 117 HB3 -0.10 0.06 0.04 -0.04 1.41 1.36 1g3uA1 ALA 118 H 0.20 0.37 -0.29 -0.55 8.40 8.14 1g3uA1 ALA 118 HA 0.27 0.04 0.44 -0.75 4.34 4.34 1g3uA1 ALA 118 HB3 0.17 0.04 0.05 -0.04 1.41 1.63 1g3uA1 TRP 119 H 0.40 0.53 -0.16 -0.55 7.97 8.20 1g3uA1 TRP 119 HA 0.10 0.03 0.45 -0.75 4.62 4.44 1g3uA1 TRP 119 HB2 0.20 0.06 0.11 -0.04 3.23 3.56 1g3uA1 TRP 119 HB3 0.14 0.10 0.16 -0.04 3.23 3.59 1g3uA1 TRP 119 HD1 0.11 0.03 -0.01 -0.04 7.22 7.31 1g3uA1 TRP 119 HE1 0.09 0.02 -0.03 -0.04 10.20 10.24 1g3uA1 TRP 119 HE3 0.00 0.07 -0.23 -0.04 7.59 7.40 1g3uA1 TRP 119 HZ2 0.13 0.02 -0.05 -0.04 7.44 7.50 1g3uA1 TRP 119 HZ3 -0.02 -0.03 -0.17 -0.04 7.13 6.88 1g3uA1 TRP 119 HH2 0.06 -0.01 -0.13 -0.04 7.19 7.07 1g3uA1 VAL 120 H 0.42 0.56 -0.15 -0.55 8.24 8.52 1g3uA1 VAL 120 HA -0.03 -0.02 0.43 -0.75 4.13 3.75 1g3uA1 VAL 120 HB 0.35 0.15 0.13 -0.04 2.12 2.71 1g3uA1 VAL 120 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 1g3uA1 VAL 120 HG23 0.29 0.03 -0.18 -0.04 0.95 1.04 1g3uA1 GLN 121 H 0.37 0.58 -0.09 -0.55 8.47 8.78 1g3uA1 GLN 121 HA 0.01 -0.02 0.44 -0.75 4.36 4.03 1g3uA1 GLN 121 HB2 0.16 0.17 0.20 -0.04 2.15 2.63 1g3uA1 GLN 121 HB3 0.02 0.01 -0.06 -0.04 2.02 1.94 1g3uA1 GLN 121 HG2 -0.09 -0.05 0.03 -0.04 2.40 2.24 1g3uA1 GLN 121 HG3 0.06 0.01 -0.00 -0.04 2.39 2.42 1g3uA1 GLN 121 HE21 -0.80 -0.02 0.05 -0.04 6.97 6.16 1g3uA1 GLN 121 HE22 -2.25 -0.03 -0.02 -0.04 7.69 5.36 1g3uA1 ARG 122 H -0.01 0.57 -0.13 -0.55 8.46 8.34 1g3uA1 ARG 122 HA -0.06 0.02 0.38 -0.75 4.34 3.93 1g3uA1 ARG 122 HB2 -0.15 0.06 0.17 -0.04 1.90 1.94 1g3uA1 ARG 122 HB3 -0.11 -0.03 -0.01 -0.04 1.80 1.60 1g3uA1 ARG 122 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1g3uA1 ARG 122 HG3 0.04 0.17 0.04 -0.04 1.67 1.87 1g3uA1 ARG 122 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1g3uA1 ARG 122 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1g3uA1 ILE 123 H -0.46 0.69 -0.04 -0.55 8.25 7.89 1g3uA1 ILE 123 HA -0.32 0.06 0.53 -0.75 4.18 3.69 1g3uA1 ILE 123 HB -0.84 0.01 0.14 -0.04 1.89 1.16 1g3uA1 ILE 123 HG12 -1.52 0.23 0.09 -0.04 1.49 0.24 1g3uA1 ILE 123 HG13 -2.35 -0.08 -0.03 -0.04 1.21 -1.29 1g3uA1 ILE 123 HG23 -0.38 -0.02 -0.14 -0.04 0.93 0.34 1g3uA1 ILE 123 HD13 -0.40 -0.01 -0.05 -0.04 0.88 0.38 1g3uA1 GLU 124 H -0.32 0.71 0.07 -0.55 8.60 8.50 1g3uA1 GLU 124 HA -0.24 0.07 0.41 -0.75 4.29 3.77 1g3uA1 GLU 124 HB2 -0.59 0.07 0.07 -0.04 2.09 1.59 1g3uA1 GLU 124 HB3 -0.44 -0.02 -0.02 -0.04 1.99 1.47 1g3uA1 GLU 124 HG2 -0.24 -0.03 -0.05 -0.04 2.34 1.97 1g3uA1 GLU 124 HG3 -0.25 0.05 0.09 -0.04 2.34 2.19 1g3uA1 PHE 125 H -0.22 0.35 0.05 -0.55 8.34 7.96 1g3uA1 PHE 125 HA -0.11 0.29 0.53 -0.75 4.62 4.56 1g3uA1 PHE 125 HB2 -0.17 0.09 0.17 -0.04 3.15 3.19 1g3uA1 PHE 125 HB3 -0.14 0.04 -0.00 -0.04 3.06 2.91 1g3uA1 PHE 125 HD2 -0.26 0.19 -0.08 -0.04 7.28 7.09 1g3uA1 PHE 125 HE2 -0.57 0.03 -0.11 -0.04 7.38 6.68 1g3uA1 PHE 125 HZ -0.04 -0.10 -0.04 -0.04 7.32 7.10 1g3uA1 ALA 126 H -0.01 0.27 -0.06 -0.55 8.40 8.05 1g3uA1 ALA 126 HA -0.01 0.12 0.45 -0.75 4.34 4.15 1g3uA1 ALA 126 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1g3uA1 ARG 127 H -0.10 0.31 -0.00 -0.55 8.46 8.12 1g3uA1 ARG 127 HA -0.05 0.07 0.39 -0.75 4.34 3.99 1g3uA1 ARG 127 HB2 -0.11 0.00 0.15 -0.04 1.90 1.91 1g3uA1 ARG 127 HB3 -0.14 0.15 0.31 -0.04 1.80 2.08 1g3uA1 ARG 127 HG2 -0.07 0.01 -0.15 -0.04 1.67 1.43 1g3uA1 ARG 127 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 1g3uA1 ARG 127 HD2 -0.09 -0.02 -0.01 -0.04 3.22 3.06 1g3uA1 ARG 127 HD3 -0.12 -0.04 0.00 -0.04 3.22 3.02 1g3uA1 LEU 128 H -0.11 0.49 0.05 -0.55 8.37 8.26 1g3uA1 LEU 128 HA -0.06 0.08 0.61 -0.75 4.35 4.23 1g3uA1 LEU 128 HB2 -0.12 0.10 0.15 -0.04 1.64 1.73 1g3uA1 LEU 128 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.52 1g3uA1 LEU 128 HG -0.12 0.08 -0.00 -0.04 1.64 1.55 1g3uA1 LEU 128 HD13 -0.11 -0.05 -0.10 -0.04 0.93 0.63 1g3uA1 LEU 128 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1g3uA1 GLY 129 H -0.03 0.08 -0.65 -0.55 8.43 7.28 1g3uA1 GLY 129 HA2 0.00 0.20 0.17 -0.51 4.01 3.88 1g3uA1 GLY 129 HA3 -0.01 -0.01 0.07 -0.51 4.01 3.55 1g3uA1 LEU 130 H -0.02 0.31 -0.12 -0.55 8.37 8.00 1g3uA1 LEU 130 HA 0.06 0.05 0.52 -0.75 4.35 4.23 1g3uA1 LEU 130 HB2 -0.08 0.02 -0.07 -0.04 1.64 1.47 1g3uA1 LEU 130 HB3 0.07 0.03 -0.13 -0.04 1.64 1.57 1g3uA1 LEU 130 HG -0.22 -0.17 -0.09 -0.04 1.64 1.13 1g3uA1 LEU 130 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1g3uA1 LEU 130 HD23 -0.11 0.02 -0.14 -0.04 0.89 0.62 1g3uA1 PRO 131 HA 0.04 0.04 0.42 -0.51 4.44 4.44 1g3uA1 PRO 131 HB2 0.05 0.09 -0.13 -0.04 2.28 2.26 1g3uA1 PRO 131 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 1g3uA1 PRO 131 HG2 0.13 -0.05 -0.01 -0.04 2.03 2.06 1g3uA1 PRO 131 HG3 0.06 0.04 0.02 -0.04 2.03 2.10 1g3uA1 PRO 131 HD2 0.18 -0.04 0.18 -0.04 3.68 3.96 1g3uA1 PRO 131 HD3 0.07 0.22 0.25 -0.04 3.65 4.15 1g3uA1 LYS 132 H -0.11 0.09 0.16 -0.55 8.42 8.01 1g3uA1 LYS 132 HA -0.21 0.02 0.69 -0.75 4.32 4.07 1g3uA1 LYS 132 HB2 -0.28 -0.07 0.13 -0.04 1.87 1.61 1g3uA1 LYS 132 HB3 -0.42 0.43 0.16 -0.04 1.79 1.92 1g3uA1 LYS 132 HG2 -2.02 -0.08 0.06 -0.04 1.46 -0.61 1g3uA1 LYS 132 HG3 -0.56 -0.00 0.07 -0.04 1.46 0.92 1g3uA1 LYS 132 HD2 -0.39 -0.01 -0.00 -0.04 1.69 1.25 1g3uA1 LYS 132 HD3 -0.61 0.08 -0.01 -0.04 1.68 1.11 1g3uA1 LYS 132 HE2 -1.04 -0.08 0.02 -0.04 2.99 1.85 1g3uA1 LYS 132 HE3 -0.40 0.03 -0.02 -0.04 2.99 2.55 1g3uA1 PRO 133 HA -0.00 0.04 0.44 -0.51 4.44 4.41 1g3uA1 PRO 133 HB2 -0.01 0.11 -0.31 -0.04 2.28 2.02 1g3uA1 PRO 133 HB3 0.05 -0.07 -0.09 -0.04 2.02 1.87 1g3uA1 PRO 133 HG2 0.02 0.07 -0.18 -0.04 2.03 1.90 1g3uA1 PRO 133 HG3 0.32 -0.19 -0.04 -0.04 2.03 2.08 1g3uA1 PRO 133 HD2 -0.08 0.26 0.20 -0.04 3.68 4.02 1g3uA1 PRO 133 HD3 0.43 0.09 0.19 -0.04 3.65 4.31 1g3uA1 ASP 134 H -0.02 0.40 0.37 -0.55 8.40 8.60 1g3uA1 ASP 134 HA -0.20 0.05 0.46 -0.75 4.63 4.19 1g3uA1 ASP 134 HB2 0.07 0.06 0.17 -0.04 2.71 2.97 1g3uA1 ASP 134 HB3 -0.12 0.02 0.09 -0.04 2.70 2.65 1g3uA1 TRP 135 H 0.10 0.35 0.15 -0.55 7.97 8.02 1g3uA1 TRP 135 HA -0.09 0.33 0.79 -0.75 4.62 4.90 1g3uA1 TRP 135 HB2 -0.04 -0.09 0.01 -0.04 3.23 3.08 1g3uA1 TRP 135 HB3 -0.05 -0.08 -0.13 -0.04 3.23 2.93 1g3uA1 TRP 135 HD1 -0.01 -0.06 -0.17 -0.04 7.22 6.95 1g3uA1 TRP 135 HE1 0.02 0.17 0.02 -0.04 10.20 10.37 1g3uA1 TRP 135 HE3 0.02 -0.07 -0.26 -0.04 7.59 7.24 1g3uA1 TRP 135 HZ2 0.03 0.09 0.00 -0.04 7.44 7.52 1g3uA1 TRP 135 HZ3 0.06 -0.01 -0.20 -0.04 7.13 6.94 1g3uA1 TRP 135 HH2 0.04 -0.05 -0.04 -0.04 7.19 7.09 1g3uA1 GLN 136 H -0.17 0.72 0.22 -0.55 8.47 8.70 1g3uA1 GLN 136 HA -0.23 0.17 0.80 -0.75 4.36 4.34 1g3uA1 GLN 136 HB2 -2.07 0.11 -0.00 -0.04 2.15 0.14 1g3uA1 GLN 136 HB3 -1.67 -0.14 -0.09 -0.04 2.02 0.08 1g3uA1 GLN 136 HG2 -0.23 -0.16 -0.04 -0.04 2.40 1.92 1g3uA1 GLN 136 HG3 -0.27 0.09 -0.40 -0.04 2.39 1.76 1g3uA1 GLN 136 HE21 0.29 0.24 -0.09 -0.04 6.97 7.37 1g3uA1 GLN 136 HE22 -0.25 0.09 -0.48 -0.04 7.69 7.00 1g3uA1 VAL 137 H -0.09 0.73 0.28 -0.55 8.24 8.61 1g3uA1 VAL 137 HA 0.12 0.24 0.99 -0.75 4.13 4.72 1g3uA1 VAL 137 HB 0.01 -0.07 0.15 -0.04 2.12 2.16 1g3uA1 VAL 137 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1g3uA1 VAL 137 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.74 1g3uA1 LEU 138 H 0.31 0.79 0.35 -0.55 8.37 9.27 1g3uA1 LEU 138 HA 0.13 0.05 0.67 -0.75 4.35 4.45 1g3uA1 LEU 138 HB2 0.55 0.01 -0.03 -0.04 1.64 2.13 1g3uA1 LEU 138 HB3 0.24 0.01 0.21 -0.04 1.64 2.07 1g3uA1 LEU 138 HG 0.02 -0.04 -0.34 -0.04 1.64 1.24 1g3uA1 LEU 138 HD13 -0.26 0.01 -0.21 -0.04 0.93 0.43 1g3uA1 LEU 138 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1g3uA1 LEU 139 H -0.02 0.63 0.22 -0.55 8.37 8.65 1g3uA1 LEU 139 HA 0.01 0.22 0.76 -0.75 4.35 4.59 1g3uA1 LEU 139 HB2 0.00 -0.00 -0.06 -0.04 1.64 1.54 1g3uA1 LEU 139 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.66 1g3uA1 LEU 139 HG -0.00 -0.00 -0.28 -0.04 1.64 1.31 1g3uA1 LEU 139 HD13 -0.00 0.01 -0.32 -0.04 0.93 0.57 1g3uA1 LEU 139 HD23 0.00 -0.04 -0.38 -0.04 0.89 0.42 1g3uA1 ALA 140 H 0.01 0.76 0.21 -0.55 8.40 8.84 1g3uA1 ALA 140 HA -0.02 -0.02 0.50 -0.75 4.34 4.05 1g3uA1 ALA 140 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 1g3uA1 VAL 141 H -0.00 0.23 0.24 -0.55 8.24 8.15 1g3uA1 VAL 141 HA 0.00 0.12 0.85 -0.75 4.13 4.35 1g3uA1 VAL 141 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1g3uA1 VAL 141 HG13 0.00 0.04 -0.14 -0.04 0.97 0.83 1g3uA1 VAL 141 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1g3uA1 SER 142 H 0.00 0.14 0.14 -0.55 8.46 8.20 1g3uA1 SER 142 HA -0.00 0.11 0.58 -0.75 4.49 4.42 1g3uA1 SER 142 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 1g3uA1 SER 142 HB3 0.00 0.14 0.16 -0.04 3.93 4.18 1g3uA1 ALA 143 H -0.00 0.18 0.23 -0.55 8.40 8.26 1g3uA1 ALA 143 HA 0.01 0.13 0.39 -0.75 4.34 4.12 1g3uA1 ALA 143 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1g3uA1 GLU 144 H 0.00 0.07 -0.09 -0.55 8.60 8.04 1g3uA1 GLU 144 HA 0.01 0.12 0.51 -0.75 4.29 4.18 1g3uA1 LEU 145 H 0.01 0.05 -0.26 -0.55 8.37 7.62 1g3uA1 LEU 145 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1g3uA1 ALA 146 H 0.01 0.45 -0.17 -0.55 8.40 8.16 1g3uA1 ALA 146 HA 0.02 0.24 0.44 -0.75 4.34 4.29 1g3uA1 ALA 146 HB3 0.03 0.08 -0.07 -0.04 1.41 1.41 1g3uA1 GLY 147 H 0.02 0.44 -0.25 -0.55 8.43 8.09 1g3uA1 GLY 147 HA2 0.03 0.03 0.42 -0.51 4.01 3.98 1g3uA1 GLY 147 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 1g3uA1 GLU 148 H 0.02 0.44 -0.13 -0.55 8.60 8.38 1g3uA1 GLU 148 HA 0.01 0.02 0.53 -0.75 4.29 4.10 1g3uA1 GLU 148 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1g3uA1 GLU 148 HB3 0.01 0.11 0.13 -0.04 1.99 2.20 1g3uA1 GLU 148 HG2 0.01 -0.02 0.08 -0.04 2.34 2.36 1g3uA1 GLU 148 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 1g3uA1 ARG 149 H 0.02 0.46 -0.20 -0.55 8.46 8.19 1g3uA1 ARG 149 HA 0.02 0.03 0.48 -0.75 4.34 4.11 1g3uA1 ARG 149 HB2 0.02 0.19 0.24 -0.04 1.90 2.31 1g3uA1 ARG 149 HB3 0.02 -0.12 0.01 -0.04 1.80 1.67 1g3uA1 ARG 149 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1g3uA1 ARG 149 HG3 0.02 0.22 0.10 -0.04 1.67 1.97 1g3uA1 ARG 149 HD2 0.02 0.56 0.07 -0.04 3.22 3.83 1g3uA1 ARG 149 HD3 0.02 -0.14 -0.06 -0.04 3.22 2.99 1g3uA1 SER 150 H 0.03 0.54 -0.06 -0.55 8.46 8.43 1g3uA1 SER 150 HA 0.03 -0.00 0.55 -0.75 4.49 4.32 1g3uA1 SER 150 HB2 0.04 0.15 0.12 -0.04 3.95 4.21 1g3uA1 SER 150 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.85 1g3uA1 ARG 151 H 0.02 0.57 -0.12 -0.55 8.46 8.38 1g3uA1 ARG 151 HA 0.02 0.01 0.47 -0.75 4.34 4.08 1g3uA1 ARG 151 HB2 0.02 0.09 0.21 -0.04 1.90 2.17 1g3uA1 ARG 151 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1g3uA1 ARG 151 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1g3uA1 ARG 151 HG3 0.02 0.16 0.10 -0.04 1.67 1.90 1g3uA1 ARG 151 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1g3uA1 ARG 151 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1g3uA1 GLY 152 H 0.02 0.58 -0.14 -0.55 8.43 8.34 1g3uA1 GLY 152 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 1g3uA1 GLY 152 HA3 0.01 0.05 0.32 -0.51 4.01 3.89 1g3uA1 ARG 153 H 0.02 0.48 -0.22 -0.55 8.46 8.18 1g3uA1 ARG 153 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1g3uA1 ARG 153 HB2 0.02 0.13 0.20 -0.04 1.90 2.21 1g3uA1 ARG 153 HB3 0.02 0.13 0.12 -0.04 1.80 2.03 1g3uA1 ARG 153 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1g3uA1 ARG 153 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1g3uA1 ARG 153 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1g3uA1 ARG 153 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 1g3uA1 ALA 154 H 0.02 0.42 -0.12 -0.55 8.40 8.17 1g3uA1 ALA 154 HA 0.02 0.15 0.33 -0.75 4.34 4.08 1g3uA1 ALA 154 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 1g3uA1 GLN 155 H 0.01 0.45 -0.19 -0.55 8.47 8.19 1g3uA1 GLN 155 HA 0.01 0.00 0.43 -0.75 4.36 4.04 1g3uA1 GLN 155 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 1g3uA1 GLN 155 HB3 0.01 -0.05 -0.09 -0.04 2.02 1.85 1g3uA1 GLN 155 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 1g3uA1 GLN 155 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.28 1g3uA1 GLN 155 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1g3uA1 GLN 155 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1g3uA1 ARG 156 H 0.01 0.38 -0.19 -0.55 8.46 8.11 1g3uA1 ARG 156 HA 0.00 0.13 0.81 -0.75 4.34 4.53 1g3uA1 ARG 156 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 1g3uA1 ARG 156 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1g3uA1 ARG 156 HG2 0.01 0.15 0.04 -0.04 1.67 1.82 1g3uA1 ARG 156 HG3 0.00 0.08 -0.24 -0.04 1.67 1.47 1g3uA1 ARG 156 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1g3uA1 ARG 156 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 1g3uA1 ASP 157 H 0.00 0.38 -0.24 -0.55 8.40 8.00 1g3uA1 ASP 157 HA -0.00 0.17 0.86 -0.75 4.63 4.90 1g3uA1 ASP 157 HB2 0.00 -0.00 -0.08 -0.04 2.71 2.59 1g3uA1 ASP 157 HB3 0.00 0.10 0.09 -0.04 2.70 2.84 1g3uA1 PRO 158 HA -0.01 0.18 0.20 -0.51 4.44 4.30 1g3uA1 PRO 158 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1g3uA1 PRO 158 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1g3uA1 PRO 158 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1g3uA1 PRO 158 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1g3uA1 PRO 158 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 1g3uA1 PRO 158 HD3 -0.00 0.24 -0.04 -0.04 3.65 3.80 1g3uA1 GLY 159 H -0.02 0.13 -0.17 -0.55 8.43 7.82 1g3uA1 GLY 159 HA2 -0.06 0.14 0.69 -0.51 4.01 4.27 1g3uA1 GLY 159 HA3 -0.04 -0.01 0.31 -0.51 4.01 3.76 1g3uA1 ARG 160 H -0.02 0.47 -0.46 -0.55 8.46 7.91 1g3uA1 ARG 160 HA -0.02 0.17 0.75 -0.75 4.34 4.48 1g3uA1 ARG 160 HB2 -0.01 -0.08 -0.16 -0.04 1.90 1.61 1g3uA1 ARG 160 HB3 0.01 0.17 -0.06 -0.04 1.80 1.88 1g3uA1 ARG 160 HG2 0.02 -0.07 -0.05 -0.04 1.67 1.53 1g3uA1 ARG 160 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1g3uA1 ARG 160 HD2 -0.01 0.09 -0.01 -0.04 3.22 3.25 1g3uA1 ARG 160 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1g3uA1 ALA 161 H -0.01 0.13 -0.18 -0.55 8.40 7.79 1g3uA1 ALA 161 HA 0.04 0.03 0.52 -0.75 4.34 4.18 1g3uA1 ALA 161 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1g3uA1 ARG 162 H 0.05 0.07 0.15 -0.55 8.46 8.17 1g3uA1 ARG 162 HA 0.05 0.04 0.40 -0.75 4.34 4.07 1g3uA1 ARG 162 HB2 0.03 0.00 0.06 -0.04 1.90 1.94 1g3uA1 ARG 162 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.68 1g3uA1 ARG 162 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 1g3uA1 ARG 162 HG3 0.03 0.08 -0.02 -0.04 1.67 1.72 1g3uA1 ARG 162 HD2 0.03 0.01 -0.25 -0.04 3.22 2.98 1g3uA1 ARG 162 HD3 0.03 -0.05 -0.37 -0.04 3.22 2.79 1g3uA1 ASP 163 H -0.06 -0.03 0.16 -0.55 8.40 7.93 1g3uA1 ASP 163 HA -0.52 0.36 0.82 -0.75 4.63 4.53 1g3uA1 ASP 163 HB2 -0.48 0.05 0.10 -0.04 2.71 2.33 1g3uA1 ASP 163 HB3 -0.63 0.14 0.00 -0.04 2.70 2.17 1g3uA1 ASN 164 H -0.22 0.71 0.34 -0.55 8.53 8.82 1g3uA1 ASN 164 HA -0.01 0.08 0.31 -0.75 4.76 4.39 1g3uA1 ASN 164 HB2 -0.09 -0.07 0.19 -0.04 2.88 2.87 1g3uA1 ASN 164 HB3 0.06 -0.01 0.01 -0.04 2.79 2.81 1g3uA1 ASN 164 HD21 -0.02 0.03 0.02 -0.04 7.03 7.01 1g3uA1 ASN 164 HD22 -0.04 -0.06 0.07 -0.04 7.74 7.67 1g3uA1 TYR 165 H -0.01 0.07 -0.16 -0.55 8.29 7.64 1g3uA1 TYR 165 HA 0.05 0.13 0.56 -0.75 4.56 4.54 1g3uA1 TYR 165 HB2 0.02 -0.04 0.08 -0.04 3.06 3.07 1g3uA1 TYR 165 HB3 0.14 0.00 -0.00 -0.04 2.98 3.08 1g3uA1 TYR 165 HD2 -0.08 -0.01 -0.08 -0.04 7.15 6.94 1g3uA1 TYR 165 HE2 0.04 0.05 -0.04 -0.04 6.85 6.85 1g3uA1 GLU 166 H 0.10 0.06 -0.14 -0.55 8.60 8.07 1g3uA1 GLU 166 HA 0.11 0.02 0.40 -0.75 4.29 4.07 1g3uA1 GLU 166 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1g3uA1 GLU 166 HB3 0.05 0.05 0.01 -0.04 1.99 2.06 1g3uA1 GLU 166 HG2 0.09 -0.02 0.04 -0.04 2.34 2.40 1g3uA1 GLU 166 HG3 0.09 -0.09 0.06 -0.04 2.34 2.36 1g3uA1 ARG 167 H 0.05 0.44 -0.30 -0.55 8.46 8.10 1g3uA1 ARG 167 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1g3uA1 ARG 167 HB2 0.03 0.10 -0.04 -0.04 1.90 1.94 1g3uA1 ARG 167 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1g3uA1 ARG 167 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.53 1g3uA1 ARG 167 HG3 0.01 0.14 -0.19 -0.04 1.67 1.59 1g3uA1 ARG 167 HD2 -0.00 -0.03 -0.19 -0.04 3.22 2.96 1g3uA1 ARG 167 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1g3uA1 ASP 168 H 0.07 0.39 -0.55 -0.55 8.40 7.76 1g3uA1 ASP 168 HA 0.03 0.08 0.77 -0.75 4.63 4.76 1g3uA1 ASP 168 HB2 0.07 0.18 0.12 -0.04 2.71 3.04 1g3uA1 ASP 168 HB3 0.06 0.07 0.29 -0.04 2.70 3.07 1g3uA1 ALA 169 H 0.02 0.31 0.14 -0.55 8.40 8.33 1g3uA1 ALA 169 HA 0.01 0.11 0.29 -0.75 4.34 4.00 1g3uA1 ALA 169 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1g3uA1 GLU 170 H -0.00 0.14 -0.08 -0.55 8.60 8.12 1g3uA1 GLU 170 HA -0.03 0.05 0.43 -0.75 4.29 3.99 1g3uA1 GLU 170 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 1g3uA1 GLU 170 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 1g3uA1 GLU 170 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 1g3uA1 GLU 170 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1g3uA1 LEU 171 H -0.03 0.12 -0.21 -0.55 8.37 7.70 1g3uA1 LEU 171 HA -0.16 0.10 0.56 -0.75 4.35 4.10 1g3uA1 LEU 171 HB2 -0.07 0.02 0.11 -0.04 1.64 1.65 1g3uA1 LEU 171 HB3 -0.03 0.24 0.19 -0.04 1.64 2.00 1g3uA1 LEU 171 HG -0.13 -0.05 -0.24 -0.04 1.64 1.18 1g3uA1 LEU 171 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.62 1g3uA1 LEU 171 HD23 -0.23 0.02 0.05 -0.04 0.89 0.69 1g3uA1 GLN 172 H -0.03 0.53 -0.12 -0.55 8.47 8.31 1g3uA1 GLN 172 HA -0.08 -0.04 0.42 -0.75 4.36 3.91 1g3uA1 GLN 172 HB2 0.00 0.17 0.17 -0.04 2.15 2.45 1g3uA1 GLN 172 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 1g3uA1 GLN 172 HG2 0.05 0.29 0.06 -0.04 2.40 2.76 1g3uA1 GLN 172 HG3 0.06 0.06 0.01 -0.04 2.39 2.48 1g3uA1 GLN 172 HE21 0.33 -0.14 -0.13 -0.04 6.97 6.98 1g3uA1 GLN 172 HE22 0.18 0.45 -0.33 -0.04 7.69 7.95 1g3uA1 GLN 173 H -0.05 0.51 -0.09 -0.55 8.47 8.29 1g3uA1 GLN 173 HA -0.04 -0.03 0.61 -0.75 4.36 4.14 1g3uA1 GLN 173 HB2 -0.05 0.13 0.22 -0.04 2.15 2.41 1g3uA1 GLN 173 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.01 1g3uA1 GLN 173 HG2 -0.02 -0.16 0.07 -0.04 2.40 2.25 1g3uA1 GLN 173 HG3 -0.02 0.31 0.11 -0.04 2.39 2.76 1g3uA1 GLN 173 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.88 1g3uA1 GLN 173 HE22 -0.01 0.02 -0.12 -0.04 7.69 7.54 1g3uA1 ARG 174 H -0.12 0.65 -0.00 -0.55 8.46 8.44 1g3uA1 ARG 174 HA -0.12 0.00 0.41 -0.75 4.34 3.88 1g3uA1 ARG 174 HB2 -0.22 0.10 0.24 -0.04 1.90 1.98 1g3uA1 ARG 174 HB3 -0.23 -0.02 0.11 -0.04 1.80 1.62 1g3uA1 ARG 174 HG2 -0.13 -0.08 0.07 -0.04 1.67 1.49 1g3uA1 ARG 174 HG3 -0.15 0.16 0.12 -0.04 1.67 1.76 1g3uA1 ARG 174 HD2 -0.34 -0.02 0.06 -0.04 3.22 2.89 1g3uA1 ARG 174 HD3 -0.27 -0.04 0.03 -0.04 3.22 2.89 1g3uA1 THR 175 H -0.21 0.59 -0.21 -0.55 8.28 7.90 1g3uA1 THR 175 HA -0.37 0.07 0.42 -0.75 4.39 3.75 1g3uA1 THR 175 HB -0.37 0.08 0.14 -0.04 4.32 4.13 1g3uA1 THR 175 HG23 -1.02 -0.05 -0.21 -0.04 1.22 -0.10 1g3uA1 GLY 176 H -0.09 0.54 -0.10 -0.55 8.43 8.24 1g3uA1 GLY 176 HA2 0.11 -0.06 0.48 -0.51 4.01 4.03 1g3uA1 GLY 176 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 1g3uA1 ALA 177 H -0.08 0.48 -0.17 -0.55 8.40 8.08 1g3uA1 ALA 177 HA -0.05 0.02 0.52 -0.75 4.34 4.07 1g3uA1 ALA 177 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 1g3uA1 VAL 178 H -0.16 0.56 -0.06 -0.55 8.24 8.03 1g3uA1 VAL 178 HA -0.16 -0.03 0.61 -0.75 4.13 3.79 1g3uA1 VAL 178 HB -0.32 0.10 0.18 -0.04 2.12 2.03 1g3uA1 VAL 178 HG13 -0.30 -0.04 -0.17 -0.04 0.97 0.42 1g3uA1 VAL 178 HG23 -0.19 0.05 0.03 -0.04 0.95 0.79 1g3uA1 TYR 179 H -0.11 0.62 -0.10 -0.55 8.29 8.14 1g3uA1 TYR 179 HA -0.26 -0.02 0.37 -0.75 4.56 3.89 1g3uA1 TYR 179 HB2 -0.11 0.20 0.20 -0.04 3.06 3.31 1g3uA1 TYR 179 HB3 -0.08 -0.01 -0.09 -0.04 2.98 2.76 1g3uA1 TYR 179 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 1g3uA1 TYR 179 HE2 0.17 -0.00 -0.30 -0.04 6.85 6.67 1g3uA1 ALA 180 H -0.03 0.49 -0.18 -0.55 8.40 8.14 1g3uA1 ALA 180 HA -0.10 0.01 0.44 -0.75 4.34 3.94 1g3uA1 ALA 180 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1g3uA1 GLU 181 H -0.13 0.38 -0.23 -0.55 8.60 8.07 1g3uA1 GLU 181 HA -0.11 0.07 0.57 -0.75 4.29 4.06 1g3uA1 GLU 181 HB2 -0.15 0.07 0.21 -0.04 2.09 2.18 1g3uA1 GLU 181 HB3 -0.10 -0.06 0.05 -0.04 1.99 1.84 1g3uA1 GLU 181 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 1g3uA1 GLU 181 HG3 -0.09 0.33 0.17 -0.04 2.34 2.71 1g3uA1 LEU 182 H -0.30 0.62 -0.02 -0.55 8.37 8.13 1g3uA1 LEU 182 HA -0.20 0.01 0.42 -0.75 4.35 3.82 1g3uA1 LEU 182 HB2 -0.58 0.11 0.15 -0.04 1.64 1.27 1g3uA1 LEU 182 HB3 -0.35 0.01 -0.01 -0.04 1.64 1.25 1g3uA1 LEU 182 HG -0.39 0.12 -0.00 -0.04 1.64 1.33 1g3uA1 LEU 182 HD13 -0.46 -0.04 -0.12 -0.04 0.93 0.27 1g3uA1 LEU 182 HD23 -0.87 -0.01 -0.01 -0.04 0.89 -0.04 1g3uA1 ALA 183 H -0.73 0.53 -0.18 -0.55 8.40 7.47 1g3uA1 ALA 183 HA -1.70 0.06 0.42 -0.75 4.34 2.37 1g3uA1 ALA 183 HB3 -0.28 0.01 0.04 -0.04 1.41 1.15 1g3uA1 ALA 184 H -0.20 0.44 -0.11 -0.55 8.40 7.98 1g3uA1 ALA 184 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1g3uA1 ALA 184 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 1g3uA1 GLN 185 H -0.10 0.41 -0.31 -0.55 8.47 7.93 1g3uA1 GLN 185 HA 0.03 0.05 0.61 -0.75 4.36 4.29 1g3uA1 GLN 185 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 1g3uA1 GLN 185 HB3 0.07 0.01 0.03 -0.04 2.02 2.09 1g3uA1 GLN 185 HG2 0.10 0.04 0.02 -0.04 2.40 2.52 1g3uA1 GLN 185 HG3 0.06 -0.05 0.00 -0.04 2.39 2.37 1g3uA1 GLN 185 HE21 0.15 0.08 -0.25 -0.04 6.97 6.91 1g3uA1 GLN 185 HE22 0.05 -0.05 -0.17 -0.04 7.69 7.48 1g3uA1 GLY 186 H -0.01 0.37 -0.36 -0.55 8.43 7.88 1g3uA1 GLY 186 HA2 0.41 0.05 0.35 -0.51 4.01 4.31 1g3uA1 GLY 186 HA3 0.17 -0.01 0.45 -0.51 4.01 4.11 1g3uA1 TRP 187 H 0.31 0.46 -0.02 -0.55 7.97 8.18 1g3uA1 TRP 187 HA 0.14 0.02 0.34 -0.75 4.62 4.37 1g3uA1 TRP 187 HB2 0.05 0.02 0.08 -0.04 3.23 3.33 1g3uA1 TRP 187 HB3 0.22 -0.07 0.10 -0.04 3.23 3.44 1g3uA1 TRP 187 HD1 0.06 0.06 -0.04 -0.04 7.22 7.26 1g3uA1 TRP 187 HE1 0.09 0.01 -0.13 -0.04 10.20 10.13 1g3uA1 TRP 187 HE3 0.49 0.05 -0.31 -0.04 7.59 7.78 1g3uA1 TRP 187 HZ2 0.08 0.05 -0.00 -0.04 7.44 7.53 1g3uA1 TRP 187 HZ3 0.29 -0.14 -0.22 -0.04 7.13 7.02 1g3uA1 TRP 187 HH2 -0.04 -0.03 -0.25 -0.04 7.19 6.82 1g3uA1 GLY 188 H -0.35 0.13 0.18 -0.55 8.43 7.84 1g3uA1 GLY 188 HA2 -0.62 -0.04 0.34 -0.51 4.01 3.18 1g3uA1 GLY 188 HA3 -0.14 -0.03 0.35 -0.51 4.01 3.68 1g3uA1 GLY 189 H 0.10 0.45 -0.50 -0.55 8.43 7.93 1g3uA1 GLY 189 HA2 -0.11 -0.04 0.26 -0.51 4.01 3.62 1g3uA1 GLY 189 HA3 -0.13 0.31 0.54 -0.51 4.01 4.22 1g3uA1 ARG 190 H -0.23 0.24 0.12 -0.55 8.46 8.04 1g3uA1 ARG 190 HA 0.14 0.06 0.54 -0.75 4.34 4.33 1g3uA1 ARG 190 HB2 -0.08 0.01 0.13 -0.04 1.90 1.92 1g3uA1 ARG 190 HB3 -0.20 -0.03 0.13 -0.04 1.80 1.66 1g3uA1 ARG 190 HG2 -0.83 0.22 0.22 -0.04 1.67 1.24 1g3uA1 ARG 190 HG3 -1.07 -0.07 -0.07 -0.04 1.67 0.42 1g3uA1 ARG 190 HD2 -0.58 -0.03 0.06 -0.04 3.22 2.63 1g3uA1 ARG 190 HD3 -1.90 0.05 0.02 -0.04 3.22 1.35 1g3uA1 TRP 191 H 0.42 0.17 0.27 -0.55 7.97 8.28 1g3uA1 TRP 191 HA 0.24 0.29 1.09 -0.75 4.62 5.48 1g3uA1 TRP 191 HB2 0.13 0.09 0.17 -0.04 3.23 3.57 1g3uA1 TRP 191 HB3 0.14 -0.08 -0.01 -0.04 3.23 3.23 1g3uA1 TRP 191 HD1 0.13 0.15 -0.09 -0.04 7.22 7.38 1g3uA1 TRP 191 HE1 0.34 0.54 -0.10 -0.04 10.20 10.94 1g3uA1 TRP 191 HE3 0.11 0.02 -0.13 -0.04 7.59 7.55 1g3uA1 TRP 191 HZ2 0.35 -0.03 -0.12 -0.04 7.44 7.60 1g3uA1 TRP 191 HZ3 0.06 -0.11 -0.23 -0.04 7.13 6.81 1g3uA1 TRP 191 HH2 0.34 -0.15 -0.15 -0.04 7.19 7.19 1g3uA1 LEU 192 H 0.35 0.53 0.35 -0.55 8.37 9.06 1g3uA1 LEU 192 HA 0.26 0.17 0.66 -0.75 4.35 4.69 1g3uA1 LEU 192 HB2 0.11 -0.06 0.06 -0.04 1.64 1.71 1g3uA1 LEU 192 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.56 1g3uA1 LEU 192 HG 0.30 0.05 -0.22 -0.04 1.64 1.73 1g3uA1 LEU 192 HD13 -0.40 -0.00 -0.12 -0.04 0.93 0.37 1g3uA1 LEU 192 HD23 0.13 0.03 0.04 -0.04 0.89 1.05 1g3uA1 VAL 193 H 0.15 0.22 0.07 -0.55 8.24 8.13 1g3uA1 VAL 193 HA 0.15 0.18 1.07 -0.75 4.13 4.78 1g3uA1 VAL 193 HB 0.07 0.00 0.17 -0.04 2.12 2.33 1g3uA1 VAL 193 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1g3uA1 VAL 193 HG23 0.11 0.00 -0.06 -0.04 0.95 0.96 1g3uA1 VAL 194 H 0.06 0.72 0.29 -0.55 8.24 8.76 1g3uA1 VAL 194 HA 0.02 0.19 0.88 -0.75 4.13 4.47 1g3uA1 VAL 194 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1g3uA1 VAL 194 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1g3uA1 VAL 194 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 1g3uA1 GLY 195 H 0.00 0.10 0.12 -0.55 8.43 8.10 1g3uA1 GLY 195 HA2 0.00 0.38 0.89 -0.51 4.01 4.78 1g3uA1 GLY 195 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 1g3uA1 ALA 196 H -0.00 0.17 0.18 -0.55 8.40 8.20 1g3uA1 ALA 196 HA -0.00 0.14 0.40 -0.75 4.34 4.12 1g3uA1 ALA 196 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1g3uA1 ASP 197 H -0.01 -0.01 -0.21 -0.55 8.40 7.63 1g3uA1 ASP 197 HA -0.01 0.21 0.53 -0.75 4.63 4.60 1g3uA1 ASP 197 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1g3uA1 ASP 197 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 1g3uA1 VAL 198 H -0.01 0.35 -0.53 -0.55 8.24 7.49 1g3uA1 VAL 198 HA -0.02 -0.04 0.28 -0.75 4.13 3.60 1g3uA1 VAL 198 HB -0.02 -0.08 0.10 -0.04 2.12 2.07 1g3uA1 VAL 198 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.79 1g3uA1 VAL 198 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 1g3uA1 ASP 199 H -0.04 0.09 0.16 -0.55 8.40 8.07 1g3uA1 ASP 199 HA -0.04 0.27 0.77 -0.75 4.63 4.87 1g3uA1 ASP 199 HB2 -0.03 0.12 0.12 -0.04 2.71 2.88 1g3uA1 ASP 199 HB3 -0.05 -0.05 0.20 -0.04 2.70 2.76 1g3uA1 PRO 200 HA -0.11 0.06 0.20 -0.51 4.44 4.09 1g3uA1 PRO 200 HB2 -0.08 0.07 -0.04 -0.04 2.28 2.18 1g3uA1 PRO 200 HB3 -0.08 0.03 -0.17 -0.04 2.02 1.75 1g3uA1 PRO 200 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 1g3uA1 PRO 200 HG3 -0.05 0.08 0.01 -0.04 2.03 2.03 1g3uA1 PRO 200 HD2 -0.05 0.06 0.22 -0.04 3.68 3.88 1g3uA1 PRO 200 HD3 -0.04 0.49 0.38 -0.04 3.65 4.44 1g3uA1 GLY 201 H -0.08 0.13 -0.13 -0.55 8.43 7.81 1g3uA1 GLY 201 HA2 -0.14 0.15 0.45 -0.51 4.01 3.96 1g3uA1 GLY 201 HA3 -0.08 0.07 0.25 -0.51 4.01 3.74 1g3uA1 ARG 202 H -0.08 0.05 -0.21 -0.55 8.46 7.67 1g3uA1 ARG 202 HA -0.08 0.13 0.49 -0.75 4.34 4.13 1g3uA1 ARG 202 HB2 -0.06 -0.00 0.13 -0.04 1.90 1.92 1g3uA1 ARG 202 HB3 -0.06 0.03 -0.02 -0.04 1.80 1.72 1g3uA1 ARG 202 HG2 -0.04 0.06 0.01 -0.04 1.67 1.66 1g3uA1 ARG 202 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.55 1g3uA1 ARG 202 HD2 -0.03 0.03 0.00 -0.04 3.22 3.19 1g3uA1 ARG 202 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 1g3uA1 LEU 203 H -0.12 0.59 -0.10 -0.55 8.37 8.20 1g3uA1 LEU 203 HA -0.15 0.02 0.30 -0.75 4.35 3.76 1g3uA1 LEU 203 HB2 -0.11 0.07 -0.04 -0.04 1.64 1.51 1g3uA1 LEU 203 HB3 -0.16 0.07 -0.01 -0.04 1.64 1.49 1g3uA1 LEU 203 HG -0.09 -0.06 -0.10 -0.04 1.64 1.35 1g3uA1 LEU 203 HD13 -0.08 -0.00 -0.16 -0.04 0.93 0.65 1g3uA1 LEU 203 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1g3uA1 ALA 204 H -0.28 0.56 -0.19 -0.55 8.40 7.94 1g3uA1 ALA 204 HA -0.57 0.01 0.33 -0.75 4.34 3.36 1g3uA1 ALA 204 HB3 -0.90 0.03 -0.01 -0.04 1.41 0.49 1g3uA1 ALA 205 H -0.18 0.30 -0.37 -0.55 8.40 7.61 1g3uA1 ALA 205 HA -0.05 0.05 0.50 -0.75 4.34 4.09 1g3uA1 ALA 205 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1g3uA1 THR 206 H -0.15 0.46 -0.13 -0.55 8.28 7.92 1g3uA1 THR 206 HA -0.09 0.01 0.41 -0.75 4.39 3.96 1g3uA1 THR 206 HB -0.32 0.08 0.07 -0.04 4.32 4.10 1g3uA1 THR 206 HG23 -0.26 -0.02 -0.06 -0.04 1.22 0.83 1g3uA1 LEU 207 H -0.27 0.31 -0.25 -0.55 8.37 7.62 1g3uA1 LEU 207 HA -0.96 0.07 0.50 -0.75 4.35 3.20 1g3uA1 LEU 207 HB2 0.15 0.03 -0.01 -0.04 1.64 1.76 1g3uA1 LEU 207 HB3 -0.22 -0.06 -0.07 -0.04 1.64 1.25 1g3uA1 LEU 207 HG -0.42 0.22 -0.03 -0.04 1.64 1.37 1g3uA1 LEU 207 HD13 -0.07 -0.05 -0.18 -0.04 0.93 0.59 1g3uA1 LEU 207 HD23 -1.12 -0.02 -0.17 -0.04 0.89 -0.46 1g3uA1 ALA 208 H 0.08 0.50 -0.21 -0.55 8.40 8.24 1g3uA1 ALA 208 HA 0.27 -0.02 0.00 -0.75 4.34 3.84 1g3uA1 ALA 208 HB3 0.14 0.02 0.06 -0.04 1.41 1.58