============================================================================= 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 7 1.000 -22.813 61.101 15.344 -99.200 -91.000 TYR 19 0.840 -15.889 64.224 2.360 -99.200 -91.000 TYR 20 0.840 -23.715 63.836 -4.190 -99.200 -91.000 TYR 28 0.840 -14.425 57.574 9.057 -99.200 -91.000 TYR 34 0.840 -15.257 59.809 24.479 -99.200 -91.000 PHE 35 1.000 -14.191 52.648 27.514 -99.200 -91.000 TYR 36 0.840 -17.280 49.797 18.944 -99.200 -91.000 HIS 43 0.900 -21.222 50.800 8.447 -99.200 -91.000 HIS 50 0.900 -30.092 61.262 -2.325 -99.200 -91.000 TRP 52 1.040 -27.215 60.529 4.900 -99.200 -91.000 TRP6 52 1.020 -25.151 61.302 5.730 -99.200 -91.000 TYR 61 0.840 -20.977 53.083 26.830 -99.200 -91.000 TYR 67 0.840 -15.551 50.806 44.565 -99.200 -91.000 TYR 83 0.840 -17.133 55.263 40.854 -99.200 -91.000 PHE 85 1.000 -16.419 62.329 29.429 -99.200 -91.000 TYR 87 0.840 -20.601 63.220 34.449 -99.200 -91.000 HIS 90 0.900 -21.684 65.689 45.535 -99.200 -91.000 PHE 91 1.000 -15.139 61.295 49.059 -99.200 -91.000 TYR 97 0.840 -17.987 58.387 63.222 -99.200 -91.000 TYR 98 0.840 -14.167 66.178 62.676 -99.200 -91.000 TYR 106 0.840 -14.198 69.230 40.996 -99.200 -91.000 TRP 116 1.040 -10.722 59.374 41.283 -99.200 -91.000 TRP6 116 1.020 -12.985 60.034 41.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3inbD1 CYS 1 HA 0.28 -0.15 0.03 -0.75 4.58 3.98 3inbD1 CYS 1 HB2 -0.04 -0.05 0.14 -0.04 2.97 2.97 3inbD1 CYS 1 HB3 -0.23 0.14 -0.04 -0.04 2.97 2.80 3inbD1 GLU 2 H 0.27 0.06 0.12 -0.55 8.60 8.51 3inbD1 GLU 2 HA 0.30 -0.03 0.38 -0.75 4.29 4.19 3inbD1 GLU 2 HB2 0.19 0.15 -0.03 -0.04 2.09 2.36 3inbD1 GLU 2 HB3 0.17 -0.09 0.15 -0.04 1.99 2.19 3inbD1 GLU 2 HG2 0.25 -0.02 -0.02 -0.04 2.34 2.50 3inbD1 GLU 2 HG3 0.23 0.14 -0.48 -0.04 2.34 2.20 3inbD1 GLU 3 H 0.20 0.07 0.16 -0.55 8.60 8.48 3inbD1 GLU 3 HA 0.33 0.15 0.18 -0.75 4.29 4.20 3inbD1 GLU 3 HB2 0.11 -0.05 0.09 -0.04 2.09 2.21 3inbD1 GLU 3 HB3 0.17 0.10 -0.00 -0.04 1.99 2.22 3inbD1 GLU 3 HG2 0.22 0.08 -0.12 -0.04 2.34 2.49 3inbD1 GLU 3 HG3 0.14 -0.06 0.06 -0.04 2.34 2.45 3inbD1 PRO 4 HA 0.52 0.11 0.50 -0.51 4.44 5.06 3inbD1 PRO 4 HB2 0.17 0.01 -0.03 -0.04 2.28 2.39 3inbD1 PRO 4 HB3 0.15 0.02 0.06 -0.04 2.02 2.21 3inbD1 PRO 4 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.93 3inbD1 PRO 4 HG3 -0.05 0.04 0.02 -0.04 2.03 1.99 3inbD1 PRO 4 HD2 0.29 0.02 0.11 -0.04 3.68 4.07 3inbD1 PRO 4 HD3 0.24 0.31 0.11 -0.04 3.65 4.27 3inbD1 PRO 5 HA -0.12 0.16 0.42 -0.51 4.44 4.39 3inbD1 PRO 5 HB2 -0.59 -0.06 -0.22 -0.04 2.28 1.37 3inbD1 PRO 5 HB3 -0.33 0.06 -0.04 -0.04 2.02 1.67 3inbD1 PRO 5 HG2 -0.65 0.00 -0.06 -0.04 2.03 1.29 3inbD1 PRO 5 HG3 -0.41 0.11 0.00 -0.04 2.03 1.70 3inbD1 PRO 5 HD2 -0.11 0.08 0.10 -0.04 3.68 3.70 3inbD1 PRO 5 HD3 0.16 0.10 0.19 -0.04 3.65 4.06 3inbD1 THR 6 H -0.11 0.20 0.04 -0.55 8.28 7.87 3inbD1 THR 6 HA -0.01 0.16 0.49 -0.75 4.39 4.28 3inbD1 THR 6 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 3inbD1 THR 6 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 3inbD1 PHE 7 H 0.13 0.22 -0.08 -0.55 8.34 8.05 3inbD1 PHE 7 HA -0.01 0.18 0.35 -0.75 4.62 4.38 3inbD1 PHE 7 HB2 -0.01 0.02 -0.10 -0.04 3.15 3.02 3inbD1 PHE 7 HB3 -0.01 0.06 0.05 -0.04 3.06 3.12 3inbD1 PHE 7 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 3inbD1 PHE 7 HE2 0.00 0.00 -0.18 -0.04 7.38 7.17 3inbD1 PHE 7 HZ 0.02 0.06 -0.08 -0.04 7.32 7.28 3inbD1 GLU 8 H 0.12 0.18 -0.01 -0.55 8.60 8.33 3inbD1 GLU 8 HA 0.03 0.19 0.82 -0.75 4.29 4.58 3inbD1 GLU 8 HB2 0.02 0.02 -0.04 -0.04 2.09 2.06 3inbD1 GLU 8 HB3 0.05 -0.04 0.09 -0.04 1.99 2.04 3inbD1 GLU 8 HG2 0.07 -0.04 -0.07 -0.04 2.34 2.26 3inbD1 GLU 8 HG3 -0.04 0.11 -0.58 -0.04 2.34 1.79 3inbD1 ALA 9 H -0.12 0.07 0.09 -0.55 8.40 7.90 3inbD1 ALA 9 HA -0.19 0.12 0.09 -0.75 4.34 3.61 3inbD1 ALA 9 HB3 -0.13 0.02 0.20 -0.04 1.41 1.46 3inbD1 MET 10 H -0.16 0.06 0.16 -0.55 8.47 7.98 3inbD1 MET 10 HA -0.18 0.00 0.59 -0.75 4.52 4.17 3inbD1 MET 10 HB2 0.04 -0.07 0.16 -0.04 2.15 2.25 3inbD1 MET 10 HB3 0.01 0.47 0.16 -0.04 2.03 2.63 3inbD1 MET 10 HG2 -0.01 0.03 -0.10 -0.04 2.63 2.51 3inbD1 MET 10 HG3 -0.07 -0.01 -0.02 -0.04 2.56 2.41 3inbD1 MET 10 HE3 -0.08 0.01 0.07 -0.04 2.10 2.05 3inbD1 GLU 11 H 0.03 0.38 0.05 -0.55 8.60 8.52 3inbD1 GLU 11 HA 0.04 0.07 0.37 -0.75 4.29 4.01 3inbD1 GLU 11 HB2 -0.03 0.18 -0.02 -0.04 2.09 2.18 3inbD1 GLU 11 HB3 -0.01 -0.04 -0.12 -0.04 1.99 1.78 3inbD1 GLU 11 HG2 0.02 -0.05 -0.16 -0.04 2.34 2.11 3inbD1 GLU 11 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 3inbD1 LEU 12 H 0.15 0.22 0.08 -0.55 8.37 8.27 3inbD1 LEU 12 HA 0.42 -0.16 0.45 -0.75 4.35 4.32 3inbD1 LEU 12 HB2 0.18 0.06 0.18 -0.04 1.64 2.02 3inbD1 LEU 12 HB3 0.35 0.08 0.15 -0.04 1.64 2.18 3inbD1 LEU 12 HG 0.04 0.13 -0.16 -0.04 1.64 1.60 3inbD1 LEU 12 HD13 0.22 -0.04 0.10 -0.04 0.93 1.17 3inbD1 LEU 12 HD23 0.10 0.04 0.00 -0.04 0.89 0.99 3inbD1 ILE 13 H 0.02 0.40 0.53 -0.55 8.25 8.65 3inbD1 ILE 13 HA 0.02 0.16 0.28 -0.75 4.18 3.89 3inbD1 ILE 13 HB 0.00 0.04 -0.06 -0.04 1.89 1.83 3inbD1 ILE 13 HG12 -0.02 -0.13 0.14 -0.04 1.49 1.43 3inbD1 ILE 13 HG13 0.01 0.01 -0.07 -0.04 1.21 1.12 3inbD1 ILE 13 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3inbD1 ILE 13 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 3inbD1 GLY 14 H -0.03 0.30 0.03 -0.55 8.43 8.17 3inbD1 GLY 14 HA2 -0.08 0.02 0.34 -0.51 4.01 3.78 3inbD1 GLY 14 HA3 -0.10 0.06 0.45 -0.51 4.01 3.91 3inbD1 LYS 15 H 0.01 0.21 0.11 -0.55 8.42 8.19 3inbD1 LYS 15 HA 0.01 0.23 0.81 -0.75 4.32 4.61 3inbD1 LYS 15 HB2 0.00 0.08 0.01 -0.04 1.87 1.92 3inbD1 LYS 15 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 3inbD1 LYS 15 HG2 0.00 -0.08 0.02 -0.04 1.46 1.37 3inbD1 LYS 15 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 3inbD1 LYS 15 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 3inbD1 LYS 15 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 3inbD1 LYS 15 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3inbD1 LYS 15 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 3inbD1 PRO 16 HA 0.01 0.11 0.57 -0.51 4.44 4.61 3inbD1 PRO 16 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 3inbD1 PRO 16 HB3 0.00 0.06 -0.02 -0.04 2.02 2.01 3inbD1 PRO 16 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3inbD1 PRO 16 HG3 0.03 0.04 -0.08 -0.04 2.03 1.99 3inbD1 PRO 16 HD2 -0.01 0.10 0.19 -0.04 3.68 3.93 3inbD1 PRO 16 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 3inbD1 LYS 17 H -0.38 0.31 0.14 -0.55 8.42 7.93 3inbD1 LYS 17 HA -0.14 0.09 0.31 -0.75 4.32 3.82 3inbD1 LYS 17 HB2 -0.06 0.09 0.08 -0.04 1.87 1.94 3inbD1 LYS 17 HB3 -0.09 -0.04 -0.00 -0.04 1.79 1.62 3inbD1 LYS 17 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.30 3inbD1 LYS 17 HG3 -0.09 0.14 -0.16 -0.04 1.46 1.30 3inbD1 LYS 17 HD2 -0.07 0.02 0.11 -0.04 1.69 1.71 3inbD1 LYS 17 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 3inbD1 LYS 17 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 3inbD1 LYS 17 HE3 -0.04 0.05 0.02 -0.04 2.99 2.99 3inbD1 PRO 18 HA -0.27 -0.01 0.32 -0.51 4.44 3.97 3inbD1 PRO 18 HB2 -0.05 0.01 0.07 -0.04 2.28 2.27 3inbD1 PRO 18 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 3inbD1 PRO 18 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 3inbD1 PRO 18 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 3inbD1 PRO 18 HD2 -0.09 0.10 0.16 -0.04 3.68 3.81 3inbD1 PRO 18 HD3 -0.11 0.12 0.11 -0.04 3.65 3.73 3inbD1 TYR 19 H -0.02 0.13 0.17 -0.55 8.29 8.02 3inbD1 TYR 19 HA 0.07 0.21 0.75 -0.75 4.56 4.83 3inbD1 TYR 19 HB2 0.04 -0.35 0.10 -0.04 3.06 2.80 3inbD1 TYR 19 HB3 0.04 0.09 0.06 -0.04 2.98 3.13 3inbD1 TYR 19 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.06 3inbD1 TYR 19 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 3inbD1 TYR 20 H 0.26 -0.24 0.20 -0.55 8.29 7.95 3inbD1 TYR 20 HA 0.10 0.13 0.52 -0.75 4.56 4.56 3inbD1 TYR 20 HB2 0.08 0.05 0.03 -0.04 3.06 3.18 3inbD1 TYR 20 HB3 0.07 -0.04 -0.12 -0.04 2.98 2.84 3inbD1 TYR 20 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.15 3inbD1 TYR 20 HE2 0.08 0.01 0.01 -0.04 6.85 6.90 3inbD1 GLU 21 H 0.04 -0.29 0.08 -0.55 8.60 7.89 3inbD1 GLU 21 HA -0.29 0.62 0.52 -0.75 4.29 4.39 3inbD1 GLU 21 HB2 -0.70 0.35 -0.15 -0.04 2.09 1.55 3inbD1 GLU 21 HB3 -0.07 -0.13 -0.14 -0.04 1.99 1.62 3inbD1 GLU 21 HG2 -0.14 -0.19 -0.27 -0.04 2.34 1.70 3inbD1 GLU 21 HG3 -0.26 0.43 -0.80 -0.04 2.34 1.67 3inbD1 ILE 22 H -0.10 0.07 0.09 -0.55 8.25 7.76 3inbD1 ILE 22 HA -0.12 0.02 0.28 -0.75 4.18 3.61 3inbD1 ILE 22 HB -0.16 -0.02 0.01 -0.04 1.89 1.68 3inbD1 ILE 22 HG12 -0.39 -0.00 -0.07 -0.04 1.49 0.98 3inbD1 ILE 22 HG13 -0.30 0.03 -0.49 -0.04 1.21 0.41 3inbD1 ILE 22 HG23 -0.17 0.02 0.06 -0.04 0.93 0.79 3inbD1 ILE 22 HD13 -0.21 0.01 -0.11 -0.04 0.88 0.53 3inbD1 GLY 23 H -0.14 0.08 0.07 -0.55 8.43 7.90 3inbD1 GLY 23 HA2 -0.16 0.05 0.29 -0.51 4.01 3.67 3inbD1 GLY 23 HA3 -0.15 -0.01 0.39 -0.51 4.01 3.73 3inbD1 GLU 24 H -0.22 0.12 0.06 -0.55 8.60 8.02 3inbD1 GLU 24 HA -0.43 0.19 0.99 -0.75 4.29 4.28 3inbD1 GLU 24 HB2 -0.22 -0.02 0.09 -0.04 2.09 1.89 3inbD1 GLU 24 HB3 -0.30 -0.06 0.18 -0.04 1.99 1.77 3inbD1 GLU 24 HG2 -0.22 -0.09 -1.20 -0.04 2.34 0.78 3inbD1 GLU 24 HG3 -0.16 -0.04 -0.11 -0.04 2.34 1.99 3inbD1 ARG 25 H -0.62 0.09 0.22 -0.55 8.46 7.59 3inbD1 ARG 25 HA -0.41 -0.02 0.02 -0.75 4.34 3.18 3inbD1 ARG 25 HB2 -0.45 0.08 -0.02 -0.04 1.90 1.47 3inbD1 ARG 25 HB3 -0.42 -0.05 0.04 -0.04 1.80 1.33 3inbD1 ARG 25 HG2 -1.36 -0.09 0.10 -0.04 1.67 0.28 3inbD1 ARG 25 HG3 -3.04 0.08 -0.08 -0.04 1.67 -1.41 3inbD1 ARG 25 HD2 -0.66 0.01 -0.06 -0.04 3.22 2.46 3inbD1 ARG 25 HD3 -0.59 -0.13 -0.11 -0.04 3.22 2.35 3inbD1 VAL 26 H -0.31 0.16 0.08 -0.55 8.24 7.62 3inbD1 VAL 26 HA -0.33 0.16 0.53 -0.75 4.13 3.73 3inbD1 VAL 26 HB -0.23 -0.00 -0.06 -0.04 2.12 1.78 3inbD1 VAL 26 HG13 -0.22 -0.02 -0.16 -0.04 0.97 0.54 3inbD1 VAL 26 HG23 -0.37 -0.01 0.06 -0.04 0.95 0.59 3inbD1 ASP 27 H -0.03 0.13 0.33 -0.55 8.40 8.29 3inbD1 ASP 27 HA 0.03 0.40 0.50 -0.75 4.63 4.80 3inbD1 ASP 27 HB2 -0.12 0.04 -0.13 -0.04 2.71 2.46 3inbD1 ASP 27 HB3 0.11 0.00 0.19 -0.04 2.70 2.96 3inbD1 TYR 28 H 0.10 -0.04 0.01 -0.55 8.29 7.81 3inbD1 TYR 28 HA -0.00 0.01 0.39 -0.75 4.56 4.21 3inbD1 TYR 28 HB2 0.02 -0.17 0.23 -0.04 3.06 3.10 3inbD1 TYR 28 HB3 0.00 0.06 0.19 -0.04 2.98 3.19 3inbD1 TYR 28 HD2 0.02 -0.19 -0.07 -0.04 7.15 6.87 3inbD1 TYR 28 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 3inbD1 LYS 29 H 0.20 0.11 0.09 -0.55 8.42 8.27 3inbD1 LYS 29 HA 0.03 0.16 0.32 -0.75 4.32 4.07 3inbD1 LYS 29 HB2 0.00 0.00 0.04 -0.04 1.87 1.88 3inbD1 LYS 29 HB3 0.02 0.16 0.13 -0.04 1.79 2.05 3inbD1 LYS 29 HG2 0.02 -0.19 0.12 -0.04 1.46 1.36 3inbD1 LYS 29 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 3inbD1 LYS 29 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3inbD1 LYS 29 HD3 0.00 0.12 -0.17 -0.04 1.68 1.58 3inbD1 LYS 29 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3inbD1 LYS 29 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.92 3inbD1 CYS 30 H 0.04 0.14 0.11 -0.55 8.50 8.24 3inbD1 CYS 30 HA -0.06 0.10 0.77 -0.75 4.58 4.63 3inbD1 CYS 30 HB2 0.10 -0.05 -0.01 -0.04 2.97 2.97 3inbD1 CYS 30 HB3 0.11 0.09 -0.30 -0.04 2.97 2.83 3inbD1 LYS 31 H -0.27 0.34 0.13 -0.55 8.42 8.06 3inbD1 LYS 31 HA -0.02 -0.02 0.42 -0.75 4.32 3.94 3inbD1 LYS 31 HB2 -0.46 0.25 0.19 -0.04 1.87 1.80 3inbD1 LYS 31 HB3 -0.02 0.05 -0.09 -0.04 1.79 1.69 3inbD1 LYS 31 HG2 -0.05 -0.12 -0.01 -0.04 1.46 1.25 3inbD1 LYS 31 HG3 -0.11 0.30 -0.04 -0.04 1.46 1.56 3inbD1 LYS 31 HD2 -0.13 0.04 -0.01 -0.04 1.69 1.55 3inbD1 LYS 31 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 3inbD1 LYS 31 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3inbD1 LYS 31 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 3inbD1 LYS 32 H 0.04 0.06 0.16 -0.55 8.42 8.12 3inbD1 LYS 32 HA 0.08 -0.07 0.30 -0.75 4.32 3.88 3inbD1 LYS 32 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 3inbD1 LYS 32 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 3inbD1 LYS 32 HG2 0.02 0.12 -0.21 -0.04 1.46 1.36 3inbD1 LYS 32 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.41 3inbD1 LYS 32 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3inbD1 LYS 32 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3inbD1 LYS 32 HE2 0.01 0.06 -0.28 -0.04 2.99 2.74 3inbD1 LYS 32 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 3inbD1 GLY 33 H 0.10 0.01 0.24 -0.55 8.43 8.23 3inbD1 GLY 33 HA2 0.08 0.19 0.47 -0.51 4.01 4.24 3inbD1 GLY 33 HA3 0.02 0.14 0.80 -0.51 4.01 4.46 3inbD1 TYR 34 H 0.23 0.02 0.08 -0.55 8.29 8.07 3inbD1 TYR 34 HA 0.03 0.10 0.74 -0.75 4.56 4.68 3inbD1 TYR 34 HB2 0.02 0.16 -0.14 -0.04 3.06 3.06 3inbD1 TYR 34 HB3 0.01 -0.15 0.02 -0.04 2.98 2.82 3inbD1 TYR 34 HD2 -0.07 0.20 -0.21 -0.04 7.15 7.04 3inbD1 TYR 34 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.60 3inbD1 PHE 35 H -0.01 0.58 0.22 -0.55 8.34 8.58 3inbD1 PHE 35 HA 0.17 0.01 0.33 -0.75 4.62 4.37 3inbD1 PHE 35 HB2 0.08 -0.02 0.03 -0.04 3.15 3.20 3inbD1 PHE 35 HB3 0.09 0.17 0.09 -0.04 3.06 3.37 3inbD1 PHE 35 HD2 0.04 0.03 -0.44 -0.04 7.28 6.88 3inbD1 PHE 35 HE2 -0.01 -0.05 -0.21 -0.04 7.38 7.08 3inbD1 PHE 35 HZ 0.04 0.04 -0.20 -0.04 7.32 7.16 3inbD1 TYR 36 H 0.36 0.15 0.10 -0.55 8.29 8.35 3inbD1 TYR 36 HA 0.12 0.22 0.95 -0.75 4.56 5.09 3inbD1 TYR 36 HB2 0.08 -0.03 0.02 -0.04 3.06 3.08 3inbD1 TYR 36 HB3 0.10 -0.05 0.17 -0.04 2.98 3.15 3inbD1 TYR 36 HD2 0.06 -0.01 -0.14 -0.04 7.15 7.02 3inbD1 TYR 36 HE2 0.03 -0.03 -0.19 -0.04 6.85 6.61 3inbD1 ILE 37 H -0.06 0.39 0.27 -0.55 8.25 8.30 3inbD1 ILE 37 HA -0.29 0.14 0.99 -0.75 4.18 4.27 3inbD1 ILE 37 HB -0.15 -0.04 0.09 -0.04 1.89 1.75 3inbD1 ILE 37 HG12 -0.67 -0.07 0.01 -0.04 1.49 0.72 3inbD1 ILE 37 HG13 -0.26 0.11 -0.02 -0.04 1.21 1.00 3inbD1 ILE 37 HG23 0.11 -0.00 -0.09 -0.04 0.93 0.91 3inbD1 ILE 37 HD13 -0.21 -0.04 -0.09 -0.04 0.88 0.50 3inbD1 PRO 38 HA -0.26 0.09 0.22 -0.51 4.44 3.98 3inbD1 PRO 38 HB2 -0.09 0.01 0.00 -0.04 2.28 2.16 3inbD1 PRO 38 HB3 -0.04 0.01 0.14 -0.04 2.02 2.09 3inbD1 PRO 38 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 3inbD1 PRO 38 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 3inbD1 PRO 38 HD2 -0.18 0.08 0.16 -0.04 3.68 3.69 3inbD1 PRO 38 HD3 -0.28 0.23 0.26 -0.04 3.65 3.83 3inbD1 PRO 39 HA 0.04 0.06 0.35 -0.51 4.44 4.37 3inbD1 PRO 39 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 3inbD1 PRO 39 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3inbD1 PRO 39 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 3inbD1 PRO 39 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 3inbD1 PRO 39 HD2 0.02 0.00 0.33 -0.04 3.68 3.99 3inbD1 PRO 39 HD3 -0.02 0.18 0.06 -0.04 3.65 3.83 3inbD1 LEU 40 H 0.08 0.23 -0.20 -0.55 8.37 7.93 3inbD1 LEU 40 HA 0.06 -0.03 -0.13 -0.75 4.35 3.50 3inbD1 LEU 40 HB2 0.10 0.04 0.01 -0.04 1.64 1.75 3inbD1 LEU 40 HB3 0.07 0.03 -0.12 -0.04 1.64 1.57 3inbD1 LEU 40 HG 0.05 0.06 0.05 -0.04 1.64 1.76 3inbD1 LEU 40 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 3inbD1 LEU 40 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3inbD1 ALA 41 H 0.05 0.07 0.04 -0.55 8.40 8.01 3inbD1 ALA 41 HA 0.01 0.05 0.34 -0.75 4.34 3.99 3inbD1 ALA 41 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3inbD1 THR 42 H -0.03 0.21 0.19 -0.55 8.28 8.10 3inbD1 THR 42 HA 0.04 0.14 0.67 -0.75 4.39 4.48 3inbD1 THR 42 HB -0.08 0.06 0.02 -0.04 4.32 4.28 3inbD1 THR 42 HG23 -0.19 -0.00 0.10 -0.04 1.22 1.09 3inbD1 HIS 43 H 0.14 0.37 -0.43 -0.55 8.41 7.95 3inbD1 HIS 43 HA -0.04 0.08 0.77 -0.75 4.63 4.69 3inbD1 HIS 43 HB2 -0.00 -0.15 -0.18 -0.04 3.26 2.89 3inbD1 HIS 43 HB3 -0.01 0.04 -0.13 -0.04 3.20 3.06 3inbD1 HIS 43 HD2 -0.07 0.11 0.27 -0.04 6.97 7.24 3inbD1 HIS 43 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.64 3inbD1 THR 44 H -0.17 0.38 0.12 -0.55 8.28 8.06 3inbD1 THR 44 HA 0.08 0.12 0.42 -0.75 4.39 4.25 3inbD1 THR 44 HB 0.18 0.08 -0.19 -0.04 4.32 4.35 3inbD1 THR 44 HG23 0.24 -0.04 -0.23 -0.04 1.22 1.15 3inbD1 ILE 45 H 0.07 0.28 0.17 -0.55 8.25 8.21 3inbD1 ILE 45 HA -0.28 0.12 1.01 -0.75 4.18 4.27 3inbD1 ILE 45 HB -0.06 -0.04 -0.04 -0.04 1.89 1.72 3inbD1 ILE 45 HG12 -0.25 -0.01 -0.08 -0.04 1.49 1.11 3inbD1 ILE 45 HG13 -0.20 -0.02 -0.69 -0.04 1.21 0.26 3inbD1 ILE 45 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.72 3inbD1 ILE 45 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.65 3inbD1 CYS 46 H -0.30 0.08 0.22 -0.55 8.50 7.95 3inbD1 CYS 46 HA 0.00 0.37 0.51 -0.75 4.58 4.71 3inbD1 CYS 46 HB2 -0.37 -0.05 0.21 -0.04 2.97 2.72 3inbD1 CYS 46 HB3 -0.32 0.04 -0.00 -0.04 2.97 2.64 3inbD1 ASP 47 H 0.06 0.53 0.42 -0.55 8.40 8.86 3inbD1 ASP 47 HA 0.02 0.17 0.86 -0.75 4.63 4.93 3inbD1 ASP 47 HB2 0.05 0.07 -0.03 -0.04 2.71 2.76 3inbD1 ASP 47 HB3 0.07 -0.03 -0.04 -0.04 2.70 2.67 3inbD1 ARG 48 H 0.07 0.13 0.15 -0.55 8.46 8.26 3inbD1 ARG 48 HA 0.18 0.13 0.42 -0.75 4.34 4.32 3inbD1 ARG 48 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 3inbD1 ARG 48 HB3 0.06 -0.03 0.20 -0.04 1.80 1.98 3inbD1 ARG 48 HG2 0.03 -0.00 -0.01 -0.04 1.67 1.65 3inbD1 ARG 48 HG3 0.05 -0.04 -0.10 -0.04 1.67 1.54 3inbD1 ARG 48 HD2 0.02 0.00 -0.17 -0.04 3.22 3.03 3inbD1 ARG 48 HD3 0.05 0.04 -0.40 -0.04 3.22 2.86 3inbD1 ASN 49 H 0.09 0.05 -0.10 -0.55 8.53 8.01 3inbD1 ASN 49 HA 0.07 0.06 0.34 -0.75 4.76 4.48 3inbD1 ASN 49 HB2 0.06 -0.00 -0.09 -0.04 2.88 2.82 3inbD1 ASN 49 HB3 0.05 0.05 0.12 -0.04 2.79 2.96 3inbD1 ASN 49 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 3inbD1 ASN 49 HD22 0.04 0.01 -0.03 -0.04 7.74 7.73 3inbD1 HIS 50 H 0.34 0.18 -1.77 -0.55 8.41 6.62 3inbD1 HIS 50 HA 0.12 0.03 0.44 -0.75 4.63 4.46 3inbD1 HIS 50 HB2 0.08 -0.09 -0.00 -0.04 3.26 3.21 3inbD1 HIS 50 HB3 0.14 0.23 0.10 -0.04 3.20 3.62 3inbD1 HIS 50 HD2 0.05 0.19 0.27 -0.04 6.97 7.43 3inbD1 HIS 50 HE1 0.06 -0.07 0.05 -0.04 7.75 7.75 3inbD1 THR 51 H 0.22 0.24 0.21 -0.55 8.28 8.41 3inbD1 THR 51 HA 0.01 0.17 0.58 -0.75 4.39 4.40 3inbD1 THR 51 HB 0.04 0.00 -0.18 -0.04 4.32 4.14 3inbD1 THR 51 HG23 0.03 0.14 -0.28 -0.04 1.22 1.07 3inbD1 TRP 52 H -0.09 0.32 0.10 -0.55 7.97 7.75 3inbD1 TRP 52 HA -0.06 0.39 0.77 -0.75 4.62 4.96 3inbD1 TRP 52 HB2 -0.06 0.11 -0.07 -0.04 3.23 3.17 3inbD1 TRP 52 HB3 -0.09 -0.14 -0.30 -0.04 3.23 2.66 3inbD1 TRP 52 HD1 -0.10 -0.32 -1.20 -0.04 7.22 5.56 3inbD1 TRP 52 HE1 -0.09 0.41 -0.11 -0.04 10.20 10.36 3inbD1 TRP 52 HE3 -0.10 -0.01 -0.15 -0.04 7.59 7.29 3inbD1 TRP 52 HZ2 -0.06 0.28 -0.76 -0.04 7.44 6.85 3inbD1 TRP 52 HZ3 -0.12 -0.09 -0.05 -0.04 7.13 6.83 3inbD1 TRP 52 HH2 -0.08 -0.13 -0.94 -0.04 7.19 6.00 3inbD1 LEU 53 H 0.12 0.18 0.15 -0.55 8.37 8.27 3inbD1 LEU 53 HA 0.05 0.27 1.04 -0.75 4.35 4.96 3inbD1 LEU 53 HB2 0.05 -0.07 0.02 -0.04 1.64 1.61 3inbD1 LEU 53 HB3 0.05 -0.03 0.07 -0.04 1.64 1.68 3inbD1 LEU 53 HG 0.04 0.04 0.22 -0.04 1.64 1.90 3inbD1 LEU 53 HD13 0.02 0.03 0.06 -0.04 0.93 0.99 3inbD1 LEU 53 HD23 0.02 -0.03 0.02 -0.04 0.89 0.87 3inbD1 PRO 54 HA 0.05 0.05 0.14 -0.51 4.44 4.17 3inbD1 PRO 54 HB2 0.07 0.11 0.22 -0.04 2.28 2.64 3inbD1 PRO 54 HB3 0.06 -0.03 0.17 -0.04 2.02 2.18 3inbD1 PRO 54 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 3inbD1 PRO 54 HG3 0.04 0.01 0.11 -0.04 2.03 2.16 3inbD1 PRO 54 HD2 0.05 0.09 -0.29 -0.04 3.68 3.50 3inbD1 PRO 54 HD3 0.04 0.07 0.12 -0.04 3.65 3.84 3inbD1 VAL 55 H 0.09 0.10 0.04 -0.55 8.24 7.92 3inbD1 VAL 55 HA 0.16 0.21 0.29 -0.75 4.13 4.04 3inbD1 VAL 55 HB 0.15 0.41 0.51 -0.04 2.12 3.15 3inbD1 VAL 55 HG13 0.31 -0.05 -0.26 -0.04 0.97 0.92 3inbD1 VAL 55 HG23 0.33 0.00 -0.05 -0.04 0.95 1.19 3inbD1 SER 56 H 0.09 0.39 0.24 -0.55 8.46 8.63 3inbD1 SER 56 HA -0.07 0.15 0.66 -0.75 4.49 4.48 3inbD1 SER 56 HB2 0.01 0.11 -0.05 -0.04 3.95 3.98 3inbD1 SER 56 HB3 -0.04 -0.23 0.13 -0.04 3.93 3.74 3inbD1 ASP 57 H -0.23 -0.02 0.20 -0.55 8.40 7.80 3inbD1 ASP 57 HA -0.24 0.18 0.52 -0.75 4.63 4.33 3inbD1 ASP 57 HB2 -0.31 -0.07 0.08 -0.04 2.71 2.36 3inbD1 ASP 57 HB3 -0.96 0.08 -0.16 -0.04 2.70 1.62 3inbD1 ASP 58 H -0.11 -0.10 0.17 -0.55 8.40 7.82 3inbD1 ASP 58 HA -0.14 0.13 0.42 -0.75 4.63 4.29 3inbD1 ASP 58 HB2 0.02 0.00 0.01 -0.04 2.71 2.69 3inbD1 ASP 58 HB3 -0.03 0.07 0.06 -0.04 2.70 2.76 3inbD1 ALA 59 H 0.04 -0.04 -0.40 -0.55 8.40 7.46 3inbD1 ALA 59 HA 0.22 0.09 0.22 -0.75 4.34 4.11 3inbD1 ALA 59 HB3 0.22 -0.01 -0.12 -0.04 1.41 1.46 3inbD1 CYS 60 H 0.05 0.37 -0.54 -0.55 8.50 7.84 3inbD1 CYS 60 HA 0.23 0.06 0.90 -0.75 4.58 5.02 3inbD1 CYS 60 HB2 0.01 -0.11 0.04 -0.04 2.97 2.86 3inbD1 CYS 60 HB3 -0.05 -0.05 0.06 -0.04 2.97 2.89 3inbD1 TYR 61 H 0.12 0.48 0.40 -0.55 8.29 8.74 3inbD1 TYR 61 HA -0.06 0.21 0.64 -0.75 4.56 4.60 3inbD1 TYR 61 HB2 -0.40 -0.01 0.10 -0.04 3.06 2.71 3inbD1 TYR 61 HB3 -0.53 0.01 -0.07 -0.04 2.98 2.35 3inbD1 TYR 61 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.03 3inbD1 TYR 61 HE2 -0.02 -0.06 -0.07 -0.04 6.85 6.65 3inbD1 ARG 62 H -0.15 0.12 0.19 -0.55 8.46 8.07 3inbD1 ARG 62 HA -0.49 0.14 0.60 -0.75 4.34 3.84 3inbD1 ARG 62 HB2 -0.20 -0.04 0.17 -0.04 1.90 1.79 3inbD1 ARG 62 HB3 -0.16 0.02 0.12 -0.04 1.80 1.74 3inbD1 ARG 62 HG2 -0.15 0.02 0.07 -0.04 1.67 1.56 3inbD1 ARG 62 HG3 0.06 0.07 0.04 -0.04 1.67 1.81 3inbD1 ARG 62 HD2 -0.24 -0.06 0.17 -0.04 3.22 3.05 3inbD1 ARG 62 HD3 -0.24 -0.02 0.07 -0.04 3.22 3.00 3inbD1 GLU 63 H -0.13 0.32 0.22 -0.55 8.60 8.46 3inbD1 GLU 63 HA 0.54 0.01 0.22 -0.75 4.29 4.30 3inbD1 GLU 63 HB2 0.06 0.21 0.05 -0.04 2.09 2.37 3inbD1 GLU 63 HB3 0.12 -0.03 -0.07 -0.04 1.99 1.97 3inbD1 GLU 63 HG2 0.61 -0.06 -0.16 -0.04 2.34 2.69 3inbD1 GLU 63 HG3 0.22 0.02 -0.50 -0.04 2.34 2.04 3inbD1 THR 64 H 0.14 0.13 0.11 -0.55 8.28 8.11 3inbD1 THR 64 HA 0.04 0.27 1.02 -0.75 4.39 4.97 3inbD1 THR 64 HB 0.09 0.11 -0.12 -0.04 4.32 4.36 3inbD1 THR 64 HG23 0.11 0.02 -0.37 -0.04 1.22 0.94 3inbD1 CYS 65 H -0.03 0.67 0.28 -0.55 8.50 8.87 3inbD1 CYS 65 HA -0.18 0.22 0.70 -0.75 4.58 4.57 3inbD1 CYS 65 HB2 -0.61 -0.02 0.12 -0.04 2.97 2.42 3inbD1 CYS 65 HB3 -1.13 -0.03 -0.01 -0.04 2.97 1.76 3inbD1 PRO 66 HA 0.20 -0.04 0.40 -0.51 4.44 4.50 3inbD1 PRO 66 HB2 0.54 0.05 -0.02 -0.04 2.28 2.81 3inbD1 PRO 66 HB3 0.25 -0.02 0.13 -0.04 2.02 2.35 3inbD1 PRO 66 HG2 0.30 -0.03 0.08 -0.04 2.03 2.34 3inbD1 PRO 66 HG3 0.16 0.01 0.11 -0.04 2.03 2.26 3inbD1 PRO 66 HD2 -0.03 0.10 0.21 -0.04 3.68 3.91 3inbD1 PRO 66 HD3 0.04 0.18 0.21 -0.04 3.65 4.05 3inbD1 TYR 67 H 0.27 0.01 0.16 -0.55 8.29 8.19 3inbD1 TYR 67 HA 0.03 0.13 0.59 -0.75 4.56 4.56 3inbD1 TYR 67 HB2 -0.11 0.02 0.09 -0.04 3.06 3.03 3inbD1 TYR 67 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 3inbD1 TYR 67 HD2 -0.16 0.00 -0.08 -0.04 7.15 6.87 3inbD1 TYR 67 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 3inbD1 ILE 68 H -0.54 0.19 0.09 -0.55 8.25 7.44 3inbD1 ILE 68 HA -0.17 0.14 0.89 -0.75 4.18 4.28 3inbD1 ILE 68 HB -0.13 -0.02 0.04 -0.04 1.89 1.74 3inbD1 ILE 68 HG12 -0.28 -0.00 -0.02 -0.04 1.49 1.14 3inbD1 ILE 68 HG13 -0.17 0.13 -0.26 -0.04 1.21 0.86 3inbD1 ILE 68 HG23 -0.14 0.01 -0.26 -0.04 0.93 0.49 3inbD1 ILE 68 HD13 -1.15 -0.00 -0.10 -0.04 0.88 -0.42 3inbD1 ARG 69 H -0.14 0.15 0.02 -0.55 8.46 7.94 3inbD1 ARG 69 HA -0.09 -0.01 0.45 -0.75 4.34 3.94 3inbD1 ARG 69 HB2 0.13 -0.04 0.03 -0.04 1.90 1.97 3inbD1 ARG 69 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 3inbD1 ARG 69 HG2 0.04 0.19 -0.13 -0.04 1.67 1.73 3inbD1 ARG 69 HG3 0.11 -0.06 -0.01 -0.04 1.67 1.67 3inbD1 ARG 69 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 3inbD1 ARG 69 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 3inbD1 ASP 70 H -0.01 0.01 0.15 -0.55 8.40 8.01 3inbD1 ASP 70 HA 0.01 0.09 0.21 -0.75 4.63 4.18 3inbD1 ASP 70 HB2 0.00 -0.10 0.09 -0.04 2.71 2.66 3inbD1 ASP 70 HB3 -0.00 0.35 0.17 -0.04 2.70 3.17 3inbD1 PRO 71 HA -0.04 0.01 0.35 -0.51 4.44 4.25 3inbD1 PRO 71 HB2 -0.08 -0.03 -0.30 -0.04 2.28 1.83 3inbD1 PRO 71 HB3 -0.10 0.10 -0.05 -0.04 2.02 1.93 3inbD1 PRO 71 HG2 0.03 -0.01 -0.22 -0.04 2.03 1.80 3inbD1 PRO 71 HG3 0.09 -0.00 -0.15 -0.04 2.03 1.93 3inbD1 PRO 71 HD2 0.11 0.16 -0.09 -0.04 3.68 3.82 3inbD1 PRO 71 HD3 0.19 0.10 0.03 -0.04 3.65 3.93 3inbD1 LEU 72 H -0.07 0.10 0.08 -0.55 8.37 7.93 3inbD1 LEU 72 HA -0.08 -0.01 0.39 -0.75 4.35 3.90 3inbD1 LEU 72 HB2 -0.08 -0.05 0.17 -0.04 1.64 1.65 3inbD1 LEU 72 HB3 -0.09 0.03 0.04 -0.04 1.64 1.57 3inbD1 LEU 72 HG -0.04 0.01 0.07 -0.04 1.64 1.64 3inbD1 LEU 72 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3inbD1 LEU 72 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 3inbD1 ASN 73 H -0.13 0.10 0.26 -0.55 8.53 8.22 3inbD1 ASN 73 HA -0.24 -0.07 0.32 -0.75 4.76 4.01 3inbD1 ASN 73 HB2 -0.49 0.31 -0.29 -0.04 2.88 2.37 3inbD1 ASN 73 HB3 -1.02 0.00 0.29 -0.04 2.79 2.02 3inbD1 ASN 73 HD21 -0.16 -0.04 -0.06 -0.04 7.03 6.74 3inbD1 ASN 73 HD22 -0.26 0.00 -0.20 -0.04 7.74 7.24 3inbD1 GLY 74 H -0.08 0.44 0.07 -0.55 8.43 8.30 3inbD1 GLY 74 HA2 -0.04 -0.18 0.36 -0.51 4.01 3.64 3inbD1 GLY 74 HA3 -0.03 0.23 0.35 -0.51 4.01 4.05 3inbD1 GLN 75 H 0.00 0.02 -0.00 -0.55 8.47 7.94 3inbD1 GLN 75 HA -0.01 0.11 0.51 -0.75 4.36 4.22 3inbD1 GLN 75 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.08 3inbD1 GLN 75 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 3inbD1 GLN 75 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 3inbD1 GLN 75 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.30 3inbD1 GLN 75 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 3inbD1 GLN 75 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.58 3inbD1 ALA 76 H -0.06 0.08 0.06 -0.55 8.40 7.94 3inbD1 ALA 76 HA -0.33 0.29 0.71 -0.75 4.34 4.26 3inbD1 ALA 76 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.21 3inbD1 VAL 77 H -0.13 -0.00 -0.06 -0.55 8.24 7.50 3inbD1 VAL 77 HA -0.10 0.08 0.33 -0.75 4.13 3.68 3inbD1 VAL 77 HB -0.09 -0.05 0.04 -0.04 2.12 1.97 3inbD1 VAL 77 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 3inbD1 VAL 77 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 3inbD1 PRO 78 HA -0.24 0.20 0.87 -0.51 4.44 4.77 3inbD1 PRO 78 HB2 -0.11 -0.19 0.20 -0.04 2.28 2.14 3inbD1 PRO 78 HB3 -0.24 0.11 0.08 -0.04 2.02 1.93 3inbD1 PRO 78 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 3inbD1 PRO 78 HG3 -0.18 0.16 0.12 -0.04 2.03 2.09 3inbD1 PRO 78 HD2 -0.06 0.04 0.24 -0.04 3.68 3.85 3inbD1 PRO 78 HD3 -0.08 0.20 0.26 -0.04 3.65 3.99 3inbD1 ALA 79 H -0.27 0.73 0.40 -0.55 8.40 8.71 3inbD1 ALA 79 HA -0.47 0.03 0.09 -0.75 4.34 3.24 3inbD1 ALA 79 HB3 -0.44 -0.02 0.12 -0.04 1.41 1.03 3inbD1 ASN 80 H -0.08 0.04 -0.00 -0.55 8.53 7.94 3inbD1 ASN 80 HA -0.04 0.22 0.80 -0.75 4.76 4.98 3inbD1 ASN 80 HB2 -0.04 0.00 0.03 -0.04 2.88 2.84 3inbD1 ASN 80 HB3 0.04 0.04 0.13 -0.04 2.79 2.96 3inbD1 ASN 80 HD21 0.06 -0.00 -0.11 -0.04 7.03 6.93 3inbD1 ASN 80 HD22 0.02 0.16 -0.25 -0.04 7.74 7.62 3inbD1 GLY 81 H -0.12 0.13 -0.32 -0.55 8.43 7.58 3inbD1 GLY 81 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 3inbD1 GLY 81 HA3 -0.07 0.12 0.57 -0.51 4.01 4.12 3inbD1 THR 82 H -0.15 0.11 0.05 -0.55 8.28 7.74 3inbD1 THR 82 HA 0.03 0.08 0.32 -0.75 4.39 4.07 3inbD1 THR 82 HB -0.20 0.28 0.08 -0.04 4.32 4.44 3inbD1 THR 82 HG23 -0.72 -0.01 -0.24 -0.04 1.22 0.22 3inbD1 TYR 83 H 0.24 0.20 0.07 -0.55 8.29 8.25 3inbD1 TYR 83 HA 0.04 0.16 0.71 -0.75 4.56 4.72 3inbD1 TYR 83 HB2 0.05 -0.04 0.11 -0.04 3.06 3.14 3inbD1 TYR 83 HB3 0.06 0.11 0.26 -0.04 2.98 3.37 3inbD1 TYR 83 HD2 0.20 0.14 -0.04 -0.04 7.15 7.41 3inbD1 TYR 83 HE2 0.10 -0.04 0.04 -0.04 6.85 6.91 3inbD1 GLU 84 H -0.14 -0.06 -0.71 -0.55 8.60 7.15 3inbD1 GLU 84 HA -0.04 0.33 0.50 -0.75 4.29 4.32 3inbD1 GLU 84 HB2 -0.43 -0.06 -0.08 -0.04 2.09 1.47 3inbD1 GLU 84 HB3 -0.42 0.05 0.06 -0.04 1.99 1.63 3inbD1 GLU 84 HG2 -0.14 0.21 0.03 -0.04 2.34 2.40 3inbD1 GLU 84 HG3 -0.12 -0.16 -0.02 -0.04 2.34 1.99 3inbD1 PHE 85 H -0.15 0.20 0.07 -0.55 8.34 7.91 3inbD1 PHE 85 HA -0.06 0.03 0.34 -0.75 4.62 4.18 3inbD1 PHE 85 HB2 -0.06 -0.06 0.03 -0.04 3.15 3.01 3inbD1 PHE 85 HB3 -0.09 0.06 0.03 -0.04 3.06 3.02 3inbD1 PHE 85 HD2 -0.16 -0.00 -0.17 -0.04 7.28 6.90 3inbD1 PHE 85 HE2 -0.21 -0.01 0.02 -0.04 7.38 7.13 3inbD1 PHE 85 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 3inbD1 GLY 86 H 0.11 0.65 0.29 -0.55 8.43 8.93 3inbD1 GLY 86 HA2 0.04 0.05 0.43 -0.51 4.01 4.02 3inbD1 GLY 86 HA3 0.05 -0.03 0.33 -0.51 4.01 3.85 3inbD1 TYR 87 H 0.16 0.20 -0.01 -0.55 8.29 8.09 3inbD1 TYR 87 HA 0.06 0.16 0.53 -0.75 4.56 4.55 3inbD1 TYR 87 HB2 -0.06 0.12 -0.06 -0.04 3.06 3.02 3inbD1 TYR 87 HB3 -0.03 -0.27 0.22 -0.04 2.98 2.86 3inbD1 TYR 87 HD2 -0.12 -0.03 -0.39 -0.04 7.15 6.58 3inbD1 TYR 87 HE2 -0.31 -0.00 -0.05 -0.04 6.85 6.44 3inbD1 GLN 88 H 0.18 0.08 0.22 -0.55 8.47 8.40 3inbD1 GLN 88 HA 0.25 0.23 1.20 -0.75 4.36 5.28 3inbD1 GLN 88 HB2 0.08 0.11 0.00 -0.04 2.15 2.31 3inbD1 GLN 88 HB3 0.16 0.05 -0.18 -0.04 2.02 2.01 3inbD1 GLN 88 HG2 0.16 -0.13 0.09 -0.04 2.40 2.48 3inbD1 GLN 88 HG3 0.17 -0.05 -0.03 -0.04 2.39 2.44 3inbD1 GLN 88 HE21 0.20 0.01 -0.06 -0.04 6.97 7.08 3inbD1 GLN 88 HE22 0.39 -0.04 -0.04 -0.04 7.69 7.96 3inbD1 MET 89 H 0.14 0.36 0.21 -0.55 8.47 8.62 3inbD1 MET 89 HA -0.24 0.11 0.97 -0.75 4.52 4.60 3inbD1 MET 89 HB2 -0.34 -0.03 0.05 -0.04 2.15 1.79 3inbD1 MET 89 HB3 -0.43 -0.09 0.11 -0.04 2.03 1.58 3inbD1 MET 89 HG2 -0.70 -0.05 -0.06 -0.04 2.63 1.78 3inbD1 MET 89 HG3 -1.17 0.22 -0.18 -0.04 2.56 1.39 3inbD1 MET 89 HE3 -0.54 -0.05 -0.03 -0.04 2.10 1.45 3inbD1 HIS 90 H -0.19 0.51 0.24 -0.55 8.41 8.44 3inbD1 HIS 90 HA -0.13 0.23 0.92 -0.75 4.63 4.90 3inbD1 HIS 90 HB2 -0.14 0.06 0.07 -0.04 3.26 3.22 3inbD1 HIS 90 HB3 -0.07 -0.05 0.06 -0.04 3.20 3.09 3inbD1 HIS 90 HD2 -0.09 -0.04 -0.44 -0.04 6.97 6.36 3inbD1 HIS 90 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 3inbD1 PHE 91 H 0.09 0.34 0.15 -0.55 8.34 8.37 3inbD1 PHE 91 HA -0.04 0.15 0.81 -0.75 4.62 4.79 3inbD1 PHE 91 HB2 -0.06 -0.04 0.03 -0.04 3.15 3.04 3inbD1 PHE 91 HB3 -0.06 0.04 -0.10 -0.04 3.06 2.90 3inbD1 PHE 91 HD2 -0.10 0.12 -0.23 -0.04 7.28 7.02 3inbD1 PHE 91 HE2 -0.21 -0.02 -0.13 -0.04 7.38 6.98 3inbD1 PHE 91 HZ -0.35 -0.05 -0.08 -0.04 7.32 6.80 3inbD1 ILE 92 H 0.04 0.06 -0.07 -0.55 8.25 7.72 3inbD1 ILE 92 HA 0.06 0.16 0.80 -0.75 4.18 4.45 3inbD1 ILE 92 HB 0.02 -0.13 -0.01 -0.04 1.89 1.73 3inbD1 ILE 92 HG12 0.04 0.07 -0.07 -0.04 1.49 1.48 3inbD1 ILE 92 HG13 0.02 -0.07 -0.11 -0.04 1.21 1.01 3inbD1 ILE 92 HG23 0.03 0.04 0.01 -0.04 0.93 0.98 3inbD1 ILE 92 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 3inbD1 CYS 93 H 0.05 0.19 0.16 -0.55 8.50 8.35 3inbD1 CYS 93 HA 0.01 0.23 0.89 -0.75 4.58 4.97 3inbD1 CYS 93 HB2 0.07 -0.11 -0.04 -0.04 2.97 2.85 3inbD1 CYS 93 HB3 0.10 0.16 -0.28 -0.04 2.97 2.90 3inbD1 ASN 94 H -0.02 0.59 0.21 -0.55 8.53 8.77 3inbD1 ASN 94 HA 0.04 -0.01 0.47 -0.75 4.76 4.51 3inbD1 ASN 94 HB2 0.03 0.09 -0.07 -0.04 2.88 2.89 3inbD1 ASN 94 HB3 0.02 -0.07 0.03 -0.04 2.79 2.73 3inbD1 ASN 94 HD21 -0.13 -0.16 -0.37 -0.04 7.03 6.32 3inbD1 ASN 94 HD22 -0.17 0.03 -0.09 -0.04 7.74 7.47 3inbD1 GLU 95 H 0.07 0.05 0.17 -0.55 8.60 8.34 3inbD1 GLU 95 HA 0.07 -0.01 0.36 -0.75 4.29 3.96 3inbD1 GLU 95 HB2 0.05 -0.02 0.20 -0.04 2.09 2.28 3inbD1 GLU 95 HB3 0.06 0.01 0.12 -0.04 1.99 2.14 3inbD1 GLU 95 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 3inbD1 GLU 95 HG3 0.03 -0.01 0.09 -0.04 2.34 2.42 3inbD1 GLY 96 H 0.05 0.10 0.21 -0.55 8.43 8.24 3inbD1 GLY 96 HA2 -0.05 -0.07 0.37 -0.51 4.01 3.76 3inbD1 GLY 96 HA3 -0.08 0.15 0.79 -0.51 4.01 4.36 3inbD1 TYR 97 H 0.16 0.29 0.06 -0.55 8.29 8.24 3inbD1 TYR 97 HA -0.03 0.09 1.08 -0.75 4.56 4.95 3inbD1 TYR 97 HB2 -0.02 0.03 0.03 -0.04 3.06 3.07 3inbD1 TYR 97 HB3 -0.08 0.20 -0.02 -0.04 2.98 3.04 3inbD1 TYR 97 HD2 -0.06 0.29 -0.29 -0.04 7.15 7.06 3inbD1 TYR 97 HE2 -0.03 -0.09 -0.04 -0.04 6.85 6.66 3inbD1 TYR 98 H -0.19 0.96 0.17 -0.55 8.29 8.68 3inbD1 TYR 98 HA 0.04 0.12 0.86 -0.75 4.56 4.83 3inbD1 TYR 98 HB2 0.01 -0.05 0.06 -0.04 3.06 3.04 3inbD1 TYR 98 HB3 0.00 -0.06 -0.23 -0.04 2.98 2.66 3inbD1 TYR 98 HD2 -0.01 0.15 -0.35 -0.04 7.15 6.90 3inbD1 TYR 98 HE2 -0.01 0.01 -0.21 -0.04 6.85 6.60 3inbD1 LEU 99 H 0.21 0.07 0.12 -0.55 8.37 8.22 3inbD1 LEU 99 HA -0.01 0.31 0.45 -0.75 4.35 4.34 3inbD1 LEU 99 HB2 0.05 0.02 0.03 -0.04 1.64 1.71 3inbD1 LEU 99 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 3inbD1 LEU 99 HG -0.05 0.15 -0.04 -0.04 1.64 1.66 3inbD1 LEU 99 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 3inbD1 LEU 99 HD23 -0.03 -0.05 -0.34 -0.04 0.89 0.43 3inbD1 ILE 100 H -0.05 0.25 -0.01 -0.55 8.25 7.89 3inbD1 ILE 100 HA 0.06 0.14 0.54 -0.75 4.18 4.17 3inbD1 ILE 100 HB -0.04 -0.10 0.11 -0.04 1.89 1.82 3inbD1 ILE 100 HG12 0.29 0.10 0.08 -0.04 1.49 1.92 3inbD1 ILE 100 HG13 0.05 0.04 -0.47 -0.04 1.21 0.79 3inbD1 ILE 100 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 3inbD1 ILE 100 HD13 0.14 -0.02 -0.03 -0.04 0.88 0.94 3inbD1 GLY 101 H -0.02 0.35 0.08 -0.55 8.43 8.29 3inbD1 GLY 101 HA2 -0.06 0.08 0.30 -0.51 4.01 3.82 3inbD1 GLY 101 HA3 -0.12 0.08 0.43 -0.51 4.01 3.89 3inbD1 GLU 102 H -0.15 0.29 -0.02 -0.55 8.60 8.18 3inbD1 GLU 102 HA -0.03 0.13 0.98 -0.75 4.29 4.62 3inbD1 GLU 102 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 3inbD1 GLU 102 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 3inbD1 GLU 102 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.03 3inbD1 GLU 102 HG3 -0.06 0.04 -0.01 -0.04 2.34 2.27 3inbD1 GLU 103 H -0.02 0.19 0.10 -0.55 8.60 8.32 3inbD1 GLU 103 HA 0.06 0.07 0.23 -0.75 4.29 3.90 3inbD1 GLU 103 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 3inbD1 GLU 103 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3inbD1 GLU 103 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.21 3inbD1 GLU 103 HG3 0.03 0.13 0.18 -0.04 2.34 2.64 3inbD1 ILE 104 H -0.00 0.04 -0.90 -0.55 8.25 6.84 3inbD1 ILE 104 HA 0.03 0.36 0.99 -0.75 4.18 4.81 3inbD1 ILE 104 HB -0.12 -0.13 -0.15 -0.04 1.89 1.45 3inbD1 ILE 104 HG12 -0.09 0.11 0.03 -0.04 1.49 1.49 3inbD1 ILE 104 HG13 -0.27 0.02 -0.17 -0.04 1.21 0.75 3inbD1 ILE 104 HG23 -0.39 0.00 -0.30 -0.04 0.93 0.20 3inbD1 ILE 104 HD13 -0.34 -0.02 -0.09 -0.04 0.88 0.38 3inbD1 LEU 105 H -0.04 0.63 0.32 -0.55 8.37 8.74 3inbD1 LEU 105 HA -0.07 0.17 0.87 -0.75 4.35 4.57 3inbD1 LEU 105 HB2 -0.09 0.01 0.06 -0.04 1.64 1.58 3inbD1 LEU 105 HB3 0.16 -0.07 0.04 -0.04 1.64 1.73 3inbD1 LEU 105 HG 0.05 0.06 -0.37 -0.04 1.64 1.34 3inbD1 LEU 105 HD13 -0.15 0.02 -0.25 -0.04 0.93 0.51 3inbD1 LEU 105 HD23 0.05 -0.05 -0.07 -0.04 0.89 0.78 3inbD1 TYR 106 H 0.34 0.14 0.10 -0.55 8.29 8.31 3inbD1 TYR 106 HA 0.23 0.30 1.05 -0.75 4.56 5.39 3inbD1 TYR 106 HB2 0.14 -0.03 -0.02 -0.04 3.06 3.11 3inbD1 TYR 106 HB3 0.10 0.07 -0.12 -0.04 2.98 2.98 3inbD1 TYR 106 HD2 0.09 0.03 -0.11 -0.04 7.15 7.12 3inbD1 TYR 106 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.74 3inbD1 CYS 107 H 0.18 0.67 0.29 -0.55 8.50 9.09 3inbD1 CYS 107 HA -0.45 0.20 0.91 -0.75 4.58 4.50 3inbD1 CYS 107 HB2 -0.57 -0.05 0.02 -0.04 2.97 2.33 3inbD1 CYS 107 HB3 -0.09 -0.19 0.23 -0.04 2.97 2.89 3inbD1 GLU 108 H -0.08 0.65 0.20 -0.55 8.60 8.83 3inbD1 GLU 108 HA 0.01 0.09 1.00 -0.75 4.29 4.64 3inbD1 GLU 108 HB2 0.04 0.19 0.11 -0.04 2.09 2.39 3inbD1 GLU 108 HB3 0.02 -0.10 -0.02 -0.04 1.99 1.85 3inbD1 GLU 108 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.17 3inbD1 GLU 108 HG3 0.12 0.01 -0.42 -0.04 2.34 2.00 3inbD1 LEU 109 H -0.01 0.16 0.11 -0.55 8.37 8.08 3inbD1 LEU 109 HA -0.02 0.18 0.58 -0.75 4.35 4.33 3inbD1 LEU 109 HB2 -0.07 -0.08 0.17 -0.04 1.64 1.62 3inbD1 LEU 109 HB3 -0.06 0.20 0.25 -0.04 1.64 1.99 3inbD1 LEU 109 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 3inbD1 LEU 109 HD13 -0.03 -0.05 0.07 -0.04 0.93 0.88 3inbD1 LEU 109 HD23 -0.47 0.03 0.11 -0.04 0.89 0.52 3inbD1 LYS 110 H -0.00 0.38 -0.90 -0.55 8.42 7.34 3inbD1 LYS 110 HA 0.00 -0.02 0.29 -0.75 4.32 3.83 3inbD1 LYS 110 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 3inbD1 LYS 110 HB3 0.02 -0.07 0.14 -0.04 1.79 1.84 3inbD1 LYS 110 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 3inbD1 LYS 110 HG3 0.01 0.00 -0.01 -0.04 1.46 1.43 3inbD1 LYS 110 HD2 0.04 0.06 0.00 -0.04 1.69 1.75 3inbD1 LYS 110 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 3inbD1 LYS 110 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3inbD1 LYS 110 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3inbD1 GLY 111 H -0.00 0.16 0.35 -0.55 8.43 8.39 3inbD1 GLY 111 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 3inbD1 GLY 111 HA3 0.01 0.01 0.81 -0.51 4.01 4.34 3inbD1 SER 112 H 0.02 0.06 0.16 -0.55 8.46 8.14 3inbD1 SER 112 HA 0.03 0.15 0.57 -0.75 4.49 4.49 3inbD1 SER 112 HB2 0.03 0.00 0.07 -0.04 3.95 4.02 3inbD1 SER 112 HB3 0.03 -0.01 0.12 -0.04 3.93 4.02 3inbD1 VAL 113 H 0.02 -0.02 -0.24 -0.55 8.24 7.45 3inbD1 VAL 113 HA 0.03 0.14 0.58 -0.75 4.13 4.13 3inbD1 VAL 113 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 3inbD1 VAL 113 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3inbD1 VAL 113 HG23 0.02 -0.09 0.06 -0.04 0.95 0.89 3inbD1 ALA 114 H -0.00 0.09 -0.04 -0.55 8.40 7.91 3inbD1 ALA 114 HA -0.03 0.19 0.65 -0.75 4.34 4.39 3inbD1 ALA 114 HB3 -0.03 0.04 -0.25 -0.04 1.41 1.13 3inbD1 ILE 115 H -0.02 0.11 0.09 -0.55 8.25 7.88 3inbD1 ILE 115 HA -0.03 0.05 0.40 -0.75 4.18 3.85 3inbD1 ILE 115 HB 0.05 0.08 0.12 -0.04 1.89 2.10 3inbD1 ILE 115 HG12 0.04 -0.03 0.02 -0.04 1.49 1.47 3inbD1 ILE 115 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 3inbD1 ILE 115 HG23 0.14 -0.08 0.11 -0.04 0.93 1.06 3inbD1 ILE 115 HD13 0.05 -0.01 0.03 -0.04 0.88 0.91 3inbD1 TRP 116 H 0.26 0.01 0.14 -0.55 7.97 7.84 3inbD1 TRP 116 HA 0.09 0.27 1.03 -0.75 4.62 5.26 3inbD1 TRP 116 HB2 0.06 -0.03 0.24 -0.04 3.23 3.46 3inbD1 TRP 116 HB3 0.07 -0.24 0.34 -0.04 3.23 3.36 3inbD1 TRP 116 HD1 0.07 -0.07 0.02 -0.04 7.22 7.20 3inbD1 TRP 116 HE1 0.12 0.11 -0.16 -0.04 10.20 10.23 3inbD1 TRP 116 HE3 0.06 0.01 -0.36 -0.04 7.59 7.26 3inbD1 TRP 116 HZ2 0.06 0.19 -0.11 -0.04 7.44 7.54 3inbD1 TRP 116 HZ3 -0.04 -0.11 -0.27 -0.04 7.13 6.67 3inbD1 TRP 116 HH2 -0.29 -0.03 -0.12 -0.04 7.19 6.71 3inbD1 SER 117 H 0.44 -0.14 0.34 -0.55 8.46 8.55 3inbD1 SER 117 HA 0.19 0.11 0.60 -0.75 4.49 4.63 3inbD1 SER 117 HB2 0.26 0.00 0.19 -0.04 3.95 4.36 3inbD1 SER 117 HB3 0.29 0.15 0.06 -0.04 3.93 4.39 3inbD1 GLY 118 H 0.22 -0.09 0.30 -0.55 8.43 8.31 3inbD1 GLY 118 HA2 0.07 0.00 0.36 -0.51 4.01 3.93 3inbD1 GLY 118 HA3 0.05 0.19 0.59 -0.51 4.01 4.33 3inbD1 LYS 119 H -0.01 0.07 0.17 -0.55 8.42 8.10 3inbD1 LYS 119 HA -0.08 0.08 0.61 -0.75 4.32 4.18 3inbD1 LYS 119 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 3inbD1 LYS 119 HB3 -0.07 0.08 0.16 -0.04 1.79 1.92 3inbD1 LYS 119 HG2 -0.01 -0.06 0.13 -0.04 1.46 1.48 3inbD1 LYS 119 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 3inbD1 LYS 119 HD2 -0.01 0.07 0.04 -0.04 1.69 1.75 3inbD1 LYS 119 HD3 0.02 -0.12 -0.12 -0.04 1.68 1.41 3inbD1 LYS 119 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 3inbD1 LYS 119 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3inbD1 PRO 120 HA -0.54 0.13 0.47 -0.51 4.44 3.99 3inbD1 PRO 120 HB2 -0.36 0.13 -0.04 -0.04 2.28 1.97 3inbD1 PRO 120 HB3 -0.40 0.04 0.05 -0.04 2.02 1.67 3inbD1 PRO 120 HG2 -0.14 0.03 0.07 -0.04 2.03 1.94 3inbD1 PRO 120 HG3 -0.21 0.03 0.06 -0.04 2.03 1.87 3inbD1 PRO 120 HD2 -0.14 0.10 0.20 -0.04 3.68 3.79 3inbD1 PRO 120 HD3 -0.13 0.03 0.28 -0.04 3.65 3.79 3inbD1 PRO 121 HA -0.25 0.03 0.26 -0.51 4.44 3.98 3inbD1 PRO 121 HB2 -0.26 0.25 -0.09 -0.04 2.28 2.13 3inbD1 PRO 121 HB3 -0.23 -0.19 -0.23 -0.04 2.02 1.33 3inbD1 PRO 121 HG2 -0.69 0.09 -0.14 -0.04 2.03 1.24 3inbD1 PRO 121 HG3 -0.61 0.15 -0.26 -0.04 2.03 1.26 3inbD1 PRO 121 HD2 -1.68 0.15 0.01 -0.04 3.68 2.12 3inbD1 PRO 121 HD3 -2.44 0.13 0.11 -0.04 3.65 1.41 3inbD1 ILE 122 H -0.14 0.11 0.07 -0.55 8.25 7.74 3inbD1 ILE 122 HA -0.13 0.19 0.68 -0.75 4.18 4.17 3inbD1 ILE 122 HB -0.10 -0.05 0.10 -0.04 1.89 1.81 3inbD1 ILE 122 HG12 -0.09 0.14 0.00 -0.04 1.49 1.50 3inbD1 ILE 122 HG13 -0.07 -0.05 0.05 -0.04 1.21 1.10 3inbD1 ILE 122 HG23 -0.08 -0.11 0.12 -0.04 0.93 0.82 3inbD1 ILE 122 HD13 -0.09 0.08 -0.05 -0.04 0.88 0.78 3inbD1 CYS 123 H -0.10 0.10 0.02 -0.55 8.50 7.98 3inbD1 CYS 123 HA -0.10 0.25 0.68 -0.75 4.58 4.66 3inbD1 CYS 123 HB2 -0.12 0.14 -0.25 -0.04 2.97 2.70 3inbD1 CYS 123 HB3 -0.13 0.02 0.15 -0.04 2.97 2.97 3inbD1 GLU 124 H -0.26 0.01 0.01 -0.55 8.60 7.82 3inbD1 GLU 124 HA -0.06 -0.01 0.40 -0.75 4.29 3.86 3inbD1 GLU 124 HB2 -0.34 -0.05 0.10 -0.04 2.09 1.75 3inbD1 GLU 124 HB3 -0.94 0.01 -0.11 -0.04 1.99 0.92 3inbD1 GLU 124 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 3inbD1 GLU 124 HG3 -0.08 -0.03 0.18 -0.04 2.34 2.36 3inbD1 LYS 125 H -0.07 0.07 0.25 -0.55 8.42 8.11 3inbD1 LYS 125 HA -0.40 0.22 1.21 -0.75 4.32 4.59 3inbD1 LYS 125 HB2 -0.80 0.20 0.24 -0.04 1.87 1.47 3inbD1 LYS 125 HB3 -1.15 -0.02 0.12 -0.04 1.79 0.70 3inbD1 LYS 125 HG2 -0.09 -0.09 0.08 -0.04 1.46 1.32 3inbD1 LYS 125 HG3 -0.13 0.02 -0.15 -0.04 1.46 1.16 3inbD1 LYS 125 HD2 -0.16 0.09 -0.03 -0.04 1.69 1.55 3inbD1 LYS 125 HD3 -0.29 0.00 0.03 -0.04 1.68 1.38 3inbD1 LYS 125 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.88 3inbD1 LYS 125 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 3inbD1 VAL 126 H -0.11 0.42 0.10 -0.55 8.24 8.09 3inbD1 VAL 126 HA 0.16 0.07 0.15 -0.75 4.13 3.75 3inbD1 VAL 126 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 3inbD1 VAL 126 HG13 0.04 0.03 -0.08 -0.04 0.97 0.91 3inbD1 VAL 126 HG23 -0.06 0.03 0.06 -0.04 0.95 0.93