============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 13.994 16.625 23.854 -99.200 -91.000 TYR 14 0.840 15.073 18.968 18.811 -99.200 -91.000 PHE 17 1.000 18.549 15.057 22.225 -99.200 -91.000 HIS 27 0.900 35.567 18.542 18.055 -99.200 -91.000 TYR 32 0.840 37.582 24.708 4.507 -99.200 -91.000 TYR 47 0.840 29.554 1.219 20.147 -99.200 -91.000 HIS 51 0.900 20.703 7.579 29.463 -99.200 -91.000 PHE 53 1.000 14.164 9.879 30.913 -99.200 -91.000 TYR 55 0.840 3.092 14.848 28.510 -99.200 -91.000 TYR 70 0.840 24.084 3.291 11.116 -99.200 -91.000 TYR 74 0.840 15.281 0.303 20.172 -99.200 -91.000 TYR 81 0.840 13.772 -4.002 21.665 -99.200 -91.000 PHE 82 1.000 22.393 -3.913 20.500 -99.200 -91.000 PHE 83 1.000 18.719 0.165 13.153 -99.200 -91.000 TYR 94 0.840 32.905 -3.208 22.552 -99.200 -91.000 PHE 96 1.000 21.830 0.089 24.829 -99.200 -91.000 TYR 107 0.840 13.669 -2.990 10.948 -99.200 -91.000 TYR 111 0.840 17.475 8.051 6.617 -99.200 -91.000 HIS 141 0.900 5.286 -1.418 25.656 -99.200 -91.000 TYR 142 0.840 10.277 -7.076 17.929 -99.200 -91.000 PHE 164 1.000 23.136 17.853 7.067 -99.200 -91.000 TYR 166 0.840 16.335 23.146 6.213 -99.200 -91.000 TYR 176 0.840 5.117 23.496 21.366 -99.200 -91.000 TRP 192 1.040 26.738 14.279 7.751 -99.200 -91.000 TRP6 192 1.020 27.481 12.397 8.992 -99.200 -91.000 PHE 209 1.000 31.861 21.223 -1.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n31A1 ASP 1 HA 0.10 -0.06 0.32 -0.75 4.63 4.23 3n31A1 ASP 1 HB2 0.25 -0.08 -0.04 -0.04 2.71 2.81 3n31A1 ASP 1 HB3 0.28 0.07 0.08 -0.04 2.70 3.09 3n31A1 VAL 2 H 0.12 0.48 0.34 -0.55 8.24 8.64 3n31A1 VAL 2 HA 0.18 0.17 0.78 -0.75 4.13 4.52 3n31A1 VAL 2 HB 0.25 -0.01 0.01 -0.04 2.12 2.32 3n31A1 VAL 2 HG13 0.07 0.04 -0.33 -0.04 0.97 0.71 3n31A1 VAL 2 HG23 0.19 -0.03 -0.12 -0.04 0.95 0.96 3n31A1 SER 3 H 0.25 0.27 0.20 -0.55 8.46 8.64 3n31A1 SER 3 HA 0.28 0.33 1.12 -0.75 4.49 5.47 3n31A1 SER 3 HB2 0.17 -0.03 0.04 -0.04 3.95 4.09 3n31A1 SER 3 HB3 0.20 -0.02 -0.02 -0.04 3.93 4.05 3n31A1 PHE 4 H 0.14 0.68 0.36 -0.55 8.34 8.97 3n31A1 PHE 4 HA -0.11 0.12 0.57 -0.75 4.62 4.45 3n31A1 PHE 4 HB2 -1.61 0.07 -0.03 -0.04 3.15 1.53 3n31A1 PHE 4 HB3 -0.80 -0.05 0.01 -0.04 3.06 2.18 3n31A1 PHE 4 HD2 -0.13 -0.00 -0.06 -0.04 7.28 7.04 3n31A1 PHE 4 HE2 0.09 -0.10 -0.20 -0.04 7.38 7.13 3n31A1 PHE 4 HZ 0.13 -0.06 -0.08 -0.04 7.32 7.26 3n31A1 ARG 5 H -0.35 0.22 0.09 -0.55 8.46 7.86 3n31A1 ARG 5 HA -0.21 0.14 0.93 -0.75 4.34 4.44 3n31A1 ARG 5 HB2 -0.23 0.05 0.05 -0.04 1.90 1.73 3n31A1 ARG 5 HB3 -0.25 -0.00 0.01 -0.04 1.80 1.52 3n31A1 ARG 5 HG2 -0.54 0.04 -0.14 -0.04 1.67 0.99 3n31A1 ARG 5 HG3 -0.20 -0.10 -0.28 -0.04 1.67 1.05 3n31A1 ARG 5 HD2 -0.23 0.00 -0.06 -0.04 3.22 2.89 3n31A1 ARG 5 HD3 -0.36 0.03 -0.04 -0.04 3.22 2.81 3n31A1 LEU 6 H -0.23 0.68 0.20 -0.55 8.37 8.47 3n31A1 LEU 6 HA -0.38 0.10 0.64 -0.75 4.35 3.97 3n31A1 LEU 6 HB2 -0.05 0.03 0.11 -0.04 1.64 1.68 3n31A1 LEU 6 HB3 0.03 -0.07 0.00 -0.04 1.64 1.56 3n31A1 LEU 6 HG -0.02 -0.12 0.02 -0.04 1.64 1.48 3n31A1 LEU 6 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 3n31A1 LEU 6 HD23 -0.23 0.04 -0.19 -0.04 0.89 0.47 3n31A1 SER 7 H -0.16 0.14 -0.18 -0.55 8.46 7.72 3n31A1 SER 7 HA -0.08 0.03 0.59 -0.75 4.49 4.28 3n31A1 SER 7 HB2 -0.37 0.19 0.15 -0.04 3.95 3.88 3n31A1 SER 7 HB3 -0.22 -0.02 0.08 -0.04 3.93 3.72 3n31A1 GLY 8 H 0.10 0.16 0.23 -0.55 8.43 8.37 3n31A1 GLY 8 HA2 0.06 -0.00 0.34 -0.51 4.01 3.89 3n31A1 GLY 8 HA3 -0.00 0.10 0.56 -0.51 4.01 4.15 3n31A1 ALA 9 H 0.03 0.33 -0.42 -0.55 8.40 7.80 3n31A1 ALA 9 HA 0.12 -0.00 0.45 -0.75 4.34 4.15 3n31A1 ALA 9 HB3 0.07 0.09 0.08 -0.04 1.41 1.61 3n31A1 ASP 10 H 0.22 0.10 0.28 -0.55 8.40 8.45 3n31A1 ASP 10 HA 0.10 0.22 0.64 -0.75 4.63 4.84 3n31A1 ASP 10 HB2 0.24 0.05 0.14 -0.04 2.71 3.10 3n31A1 ASP 10 HB3 0.19 0.19 -0.41 -0.04 2.70 2.63 3n31A1 PRO 11 HA 0.06 0.11 0.54 -0.51 4.44 4.63 3n31A1 PRO 11 HB2 0.05 -0.02 0.11 -0.04 2.28 2.37 3n31A1 PRO 11 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 3n31A1 PRO 11 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 3n31A1 PRO 11 HG3 -0.13 0.22 0.19 -0.04 2.03 2.27 3n31A1 PRO 11 HD2 0.12 0.09 0.24 -0.04 3.68 4.09 3n31A1 PRO 11 HD3 -0.04 0.18 0.23 -0.04 3.65 3.98 3n31A1 SER 12 H 0.09 0.13 -0.14 -0.55 8.46 7.99 3n31A1 SER 12 HA 0.06 0.13 0.53 -0.75 4.49 4.46 3n31A1 SER 12 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 3n31A1 SER 12 HB3 0.08 -0.03 0.11 -0.04 3.93 4.05 3n31A1 SER 13 H 0.15 0.10 -0.01 -0.55 8.46 8.14 3n31A1 SER 13 HA 0.14 0.07 0.32 -0.75 4.49 4.26 3n31A1 SER 13 HB2 0.24 0.06 0.11 -0.04 3.95 4.32 3n31A1 SER 13 HB3 0.15 0.04 0.14 -0.04 3.93 4.22 3n31A1 TYR 14 H 0.27 0.44 -0.26 -0.55 8.29 8.19 3n31A1 TYR 14 HA -0.55 0.04 0.50 -0.75 4.56 3.80 3n31A1 TYR 14 HB2 0.03 -0.03 0.04 -0.04 3.06 3.06 3n31A1 TYR 14 HB3 -0.03 0.09 0.11 -0.04 2.98 3.11 3n31A1 TYR 14 HD2 -0.44 0.00 -0.06 -0.04 7.15 6.61 3n31A1 TYR 14 HE2 -0.01 0.07 0.01 -0.04 6.85 6.88 3n31A1 GLY 15 H 0.08 0.51 -0.07 -0.55 8.43 8.40 3n31A1 GLY 15 HA2 -0.20 0.00 0.40 -0.51 4.01 3.71 3n31A1 GLY 15 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 3n31A1 MET 16 H 0.01 0.51 -0.13 -0.55 8.47 8.30 3n31A1 MET 16 HA -0.02 0.01 0.50 -0.75 4.52 4.25 3n31A1 MET 16 HB2 0.08 0.09 0.17 -0.04 2.15 2.44 3n31A1 MET 16 HB3 0.05 -0.01 0.06 -0.04 2.03 2.09 3n31A1 MET 16 HG2 0.02 -0.01 0.03 -0.04 2.63 2.63 3n31A1 MET 16 HG3 0.04 0.09 0.00 -0.04 2.56 2.65 3n31A1 MET 16 HE3 0.08 -0.01 -0.15 -0.04 2.10 1.97 3n31A1 PHE 17 H 0.01 0.51 -0.12 -0.55 8.34 8.18 3n31A1 PHE 17 HA -0.06 0.03 0.47 -0.75 4.62 4.31 3n31A1 PHE 17 HB2 -0.04 0.01 0.19 -0.04 3.15 3.26 3n31A1 PHE 17 HB3 -0.61 0.11 0.27 -0.04 3.06 2.78 3n31A1 PHE 17 HD2 -0.39 0.03 -0.06 -0.04 7.28 6.82 3n31A1 PHE 17 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 3n31A1 PHE 17 HZ 0.02 -0.05 -0.15 -0.04 7.32 7.10 3n31A1 ILE 18 H -0.49 0.51 -0.10 -0.55 8.25 7.62 3n31A1 ILE 18 HA -0.82 0.01 0.36 -0.75 4.18 2.98 3n31A1 ILE 18 HB -0.44 0.05 0.11 -0.04 1.89 1.57 3n31A1 ILE 18 HG12 -1.13 0.11 0.05 -0.04 1.49 0.48 3n31A1 ILE 18 HG13 -0.86 -0.05 -0.04 -0.04 1.21 0.22 3n31A1 ILE 18 HG23 -0.28 -0.00 -0.23 -0.04 0.93 0.38 3n31A1 ILE 18 HD13 -0.56 0.01 -0.01 -0.04 0.88 0.28 3n31A1 LYS 19 H -0.21 0.62 -0.07 -0.55 8.42 8.20 3n31A1 LYS 19 HA -0.12 0.04 0.55 -0.75 4.32 4.05 3n31A1 LYS 19 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.86 3n31A1 LYS 19 HB3 -0.07 0.07 0.22 -0.04 1.79 1.97 3n31A1 LYS 19 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.18 3n31A1 LYS 19 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 3n31A1 LYS 19 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 3n31A1 LYS 19 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 3n31A1 LYS 19 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 3n31A1 LYS 19 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3n31A1 ASP 20 H -0.09 0.66 -0.05 -0.55 8.40 8.37 3n31A1 ASP 20 HA -0.02 0.00 0.43 -0.75 4.63 4.29 3n31A1 ASP 20 HB2 0.01 0.12 0.22 -0.04 2.71 3.03 3n31A1 ASP 20 HB3 0.05 -0.04 0.00 -0.04 2.70 2.67 3n31A1 LEU 21 H -0.32 0.69 -0.12 -0.55 8.37 8.07 3n31A1 LEU 21 HA -0.11 -0.02 0.43 -0.75 4.35 3.90 3n31A1 LEU 21 HB2 -0.61 -0.06 0.03 -0.04 1.64 0.97 3n31A1 LEU 21 HB3 -0.49 0.12 0.18 -0.04 1.64 1.41 3n31A1 LEU 21 HG -0.19 0.04 -0.21 -0.04 1.64 1.24 3n31A1 LEU 21 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 3n31A1 LEU 21 HD23 -0.29 -0.03 -0.16 -0.04 0.89 0.37 3n31A1 ARG 22 H -0.18 0.70 -0.04 -0.55 8.46 8.39 3n31A1 ARG 22 HA -0.08 -0.02 0.39 -0.75 4.34 3.87 3n31A1 ARG 22 HB2 -0.10 0.14 0.27 -0.04 1.90 2.17 3n31A1 ARG 22 HB3 -0.07 -0.02 0.05 -0.04 1.80 1.71 3n31A1 ARG 22 HG2 -0.10 0.03 0.04 -0.04 1.67 1.59 3n31A1 ARG 22 HG3 -0.16 -0.07 0.13 -0.04 1.67 1.53 3n31A1 ARG 22 HD2 -0.11 -0.06 0.01 -0.04 3.22 3.02 3n31A1 ARG 22 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.11 3n31A1 ASN 23 H -0.05 0.39 -0.32 -0.55 8.53 8.00 3n31A1 ASN 23 HA 0.02 0.04 0.13 -0.75 4.76 4.20 3n31A1 ASN 23 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 3n31A1 ASN 23 HB3 0.02 -0.08 0.07 -0.04 2.79 2.76 3n31A1 ASN 23 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 3n31A1 ASN 23 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.53 3n31A1 ALA 24 H -0.01 0.34 -0.72 -0.55 8.40 7.46 3n31A1 ALA 24 HA 0.02 0.04 0.54 -0.75 4.34 4.19 3n31A1 ALA 24 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 3n31A1 LEU 25 H 0.01 0.39 -0.25 -0.55 8.37 7.98 3n31A1 LEU 25 HA 0.03 0.01 0.64 -0.75 4.35 4.27 3n31A1 LEU 25 HB2 0.02 0.12 0.15 -0.04 1.64 1.90 3n31A1 LEU 25 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 3n31A1 LEU 25 HG -0.02 0.30 0.06 -0.04 1.64 1.95 3n31A1 LEU 25 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.74 3n31A1 LEU 25 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.71 3n31A1 PRO 26 HA 0.05 0.13 0.55 -0.51 4.44 4.65 3n31A1 PRO 26 HB2 -0.02 -0.06 0.01 -0.04 2.28 2.17 3n31A1 PRO 26 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 3n31A1 PRO 26 HG2 -0.01 -0.09 0.05 -0.04 2.03 1.95 3n31A1 PRO 26 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3n31A1 PRO 26 HD2 0.02 0.00 0.24 -0.04 3.68 3.90 3n31A1 PRO 26 HD3 0.01 0.35 0.30 -0.04 3.65 4.26 3n31A1 HIS 27 H -0.12 0.33 0.23 -0.55 8.41 8.30 3n31A1 HIS 27 HA -0.01 0.08 0.53 -0.75 4.63 4.48 3n31A1 HIS 27 HB2 -0.01 0.08 0.20 -0.04 3.26 3.50 3n31A1 HIS 27 HB3 0.00 0.11 -0.20 -0.04 3.20 3.07 3n31A1 HIS 27 HD2 -0.01 -0.03 -0.42 -0.04 6.97 6.47 3n31A1 HIS 27 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 3n31A1 THR 28 H 0.03 0.14 0.19 -0.55 8.28 8.10 3n31A1 THR 28 HA -0.11 0.21 0.87 -0.75 4.39 4.60 3n31A1 THR 28 HB -0.04 -0.01 0.12 -0.04 4.32 4.36 3n31A1 THR 28 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 3n31A1 GLU 29 H 0.10 0.14 0.18 -0.55 8.60 8.47 3n31A1 GLU 29 HA 0.05 0.17 0.81 -0.75 4.29 4.57 3n31A1 GLU 29 HB2 0.01 -0.06 -0.12 -0.04 2.09 1.88 3n31A1 GLU 29 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 3n31A1 GLU 29 HG2 -0.01 0.10 -0.08 -0.04 2.34 2.31 3n31A1 GLU 29 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3n31A1 LYS 30 H 0.03 0.25 0.15 -0.55 8.42 8.29 3n31A1 LYS 30 HA -0.00 0.31 0.62 -0.75 4.32 4.49 3n31A1 LYS 30 HB2 0.02 -0.05 0.02 -0.04 1.87 1.82 3n31A1 LYS 30 HB3 0.00 -0.09 -0.22 -0.04 1.79 1.44 3n31A1 LYS 30 HG2 -0.02 0.09 -0.33 -0.04 1.46 1.16 3n31A1 LYS 30 HG3 0.13 -0.02 -0.28 -0.04 1.46 1.25 3n31A1 LYS 30 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 3n31A1 LYS 30 HD3 0.00 0.04 -0.30 -0.04 1.68 1.37 3n31A1 LYS 30 HE2 -0.04 0.09 -0.13 -0.04 2.99 2.86 3n31A1 LYS 30 HE3 0.19 -0.02 -0.13 -0.04 2.99 3.00 3n31A1 VAL 31 H -0.00 0.74 0.09 -0.55 8.24 8.51 3n31A1 VAL 31 HA -0.10 0.14 0.99 -0.75 4.13 4.41 3n31A1 VAL 31 HB 0.02 0.09 0.06 -0.04 2.12 2.24 3n31A1 VAL 31 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.80 3n31A1 VAL 31 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.74 3n31A1 TYR 32 H -0.35 0.14 0.05 -0.55 8.29 7.58 3n31A1 TYR 32 HA 0.01 -0.00 0.25 -0.75 4.56 4.07 3n31A1 TYR 32 HB2 0.02 0.20 0.05 -0.04 3.06 3.29 3n31A1 TYR 32 HB3 0.03 0.06 0.18 -0.04 2.98 3.21 3n31A1 TYR 32 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 3n31A1 TYR 32 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 3n31A1 ASN 33 H 0.01 0.02 -0.42 -0.55 8.53 7.60 3n31A1 ASN 33 HA 0.02 -0.05 0.14 -0.75 4.76 4.11 3n31A1 ASN 33 HB2 0.05 -0.14 -0.35 -0.04 2.88 2.40 3n31A1 ASN 33 HB3 0.06 0.27 0.10 -0.04 2.79 3.17 3n31A1 ASN 33 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 3n31A1 ASN 33 HD22 0.03 0.09 0.05 -0.04 7.74 7.87 3n31A1 ILE 34 H 0.04 0.13 -0.63 -0.55 8.25 7.24 3n31A1 ILE 34 HA -0.02 0.32 0.82 -0.75 4.18 4.55 3n31A1 ILE 34 HB 0.03 -0.06 -0.08 -0.04 1.89 1.75 3n31A1 ILE 34 HG12 0.04 0.17 -0.12 -0.04 1.49 1.54 3n31A1 ILE 34 HG13 0.06 -0.01 -0.52 -0.04 1.21 0.70 3n31A1 ILE 34 HG23 -0.00 0.03 -0.49 -0.04 0.93 0.42 3n31A1 ILE 34 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 3n31A1 PRO 35 HA -0.34 0.02 0.44 -0.51 4.44 4.05 3n31A1 PRO 35 HB2 -0.23 0.01 0.12 -0.04 2.28 2.13 3n31A1 PRO 35 HB3 -0.96 0.06 0.01 -0.04 2.02 1.09 3n31A1 PRO 35 HG2 -0.20 0.14 0.11 -0.04 2.03 2.04 3n31A1 PRO 35 HG3 -0.38 -0.04 0.03 -0.04 2.03 1.60 3n31A1 PRO 35 HD2 -0.09 0.38 0.17 -0.04 3.68 4.10 3n31A1 PRO 35 HD3 -0.10 0.14 0.08 -0.04 3.65 3.74 3n31A1 LEU 36 H -0.02 0.69 0.41 -0.55 8.37 8.90 3n31A1 LEU 36 HA -0.03 0.07 0.82 -0.75 4.35 4.47 3n31A1 LEU 36 HB2 -0.01 -0.08 -0.04 -0.04 1.64 1.48 3n31A1 LEU 36 HB3 0.02 -0.10 0.08 -0.04 1.64 1.60 3n31A1 LEU 36 HG -0.01 0.27 -0.30 -0.04 1.64 1.56 3n31A1 LEU 36 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3n31A1 LEU 36 HD23 -0.02 -0.06 -0.06 -0.04 0.89 0.71 3n31A1 LEU 37 H -0.00 0.59 0.30 -0.55 8.37 8.72 3n31A1 LEU 37 HA 0.05 0.18 0.50 -0.75 4.35 4.33 3n31A1 LEU 37 HB2 0.03 -0.08 0.25 -0.04 1.64 1.80 3n31A1 LEU 37 HB3 0.06 0.09 0.13 -0.04 1.64 1.88 3n31A1 LEU 37 HG 0.12 -0.06 -0.09 -0.04 1.64 1.57 3n31A1 LEU 37 HD13 0.30 -0.05 -0.35 -0.04 0.93 0.78 3n31A1 LEU 37 HD23 0.07 0.05 -0.08 -0.04 0.89 0.88 3n31A1 LEU 38 H 0.03 0.28 0.21 -0.55 8.37 8.34 3n31A1 LEU 38 HA -0.00 0.02 0.41 -0.75 4.35 4.02 3n31A1 LEU 38 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 3n31A1 LEU 38 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 3n31A1 LEU 38 HG 0.02 0.30 -0.07 -0.04 1.64 1.85 3n31A1 LEU 38 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 3n31A1 LEU 38 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 3n31A1 PRO 39 HA -0.03 0.04 0.53 -0.51 4.44 4.47 3n31A1 PRO 39 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 3n31A1 PRO 39 HB3 -0.03 -0.04 0.08 -0.04 2.02 2.00 3n31A1 PRO 39 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 3n31A1 PRO 39 HG3 -0.03 0.00 0.11 -0.04 2.03 2.07 3n31A1 PRO 39 HD2 -0.02 0.10 0.23 -0.04 3.68 3.95 3n31A1 PRO 39 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 3n31A1 SER 40 H -0.03 0.26 -0.03 -0.55 8.46 8.11 3n31A1 SER 40 HA -0.05 0.14 0.47 -0.75 4.49 4.30 3n31A1 SER 40 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.79 3n31A1 SER 40 HB3 -0.04 0.12 -0.23 -0.04 3.93 3.73 3n31A1 VAL 41 H -0.10 0.34 0.06 -0.55 8.24 7.99 3n31A1 VAL 41 HA -0.08 0.11 0.54 -0.75 4.13 3.94 3n31A1 VAL 41 HB -0.18 -0.07 -0.01 -0.04 2.12 1.82 3n31A1 VAL 41 HG13 -0.12 0.07 -0.32 -0.04 0.97 0.56 3n31A1 VAL 41 HG23 -0.07 0.02 -0.25 -0.04 0.95 0.61 3n31A1 SER 42 H -0.09 0.15 0.06 -0.55 8.46 8.04 3n31A1 SER 42 HA -0.13 0.12 0.64 -0.75 4.49 4.36 3n31A1 SER 42 HB2 -0.06 0.01 0.05 -0.04 3.95 3.91 3n31A1 SER 42 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 3n31A1 GLY 43 H -0.26 0.13 0.16 -0.55 8.43 7.92 3n31A1 GLY 43 HA2 -0.84 0.10 0.32 -0.51 4.01 3.07 3n31A1 GLY 43 HA3 -0.20 0.03 0.34 -0.51 4.01 3.66 3n31A1 ALA 44 H -0.11 0.17 0.20 -0.55 8.40 8.11 3n31A1 ALA 44 HA -0.04 0.10 0.03 -0.75 4.34 3.68 3n31A1 ALA 44 HB3 0.18 0.04 0.12 -0.04 1.41 1.70 3n31A1 GLY 45 H -0.13 0.13 -0.21 -0.55 8.43 7.67 3n31A1 GLY 45 HA2 -0.04 0.14 0.37 -0.51 4.01 3.97 3n31A1 GLY 45 HA3 -0.08 0.02 0.25 -0.51 4.01 3.70 3n31A1 ARG 46 H -0.36 0.31 -0.52 -0.55 8.46 7.34 3n31A1 ARG 46 HA -0.28 0.02 0.44 -0.75 4.34 3.77 3n31A1 ARG 46 HB2 -0.47 0.18 -0.07 -0.04 1.90 1.50 3n31A1 ARG 46 HB3 -1.28 0.10 -0.04 -0.04 1.80 0.54 3n31A1 ARG 46 HG2 -0.99 -0.09 -0.04 -0.04 1.67 0.51 3n31A1 ARG 46 HG3 -0.35 -0.13 0.15 -0.04 1.67 1.30 3n31A1 ARG 46 HD2 -0.30 0.35 0.14 -0.04 3.22 3.36 3n31A1 ARG 46 HD3 -0.43 -0.01 0.00 -0.04 3.22 2.73 3n31A1 TYR 47 H -0.11 0.41 -0.45 -0.55 8.29 7.59 3n31A1 TYR 47 HA 0.02 0.26 0.89 -0.75 4.56 4.97 3n31A1 TYR 47 HB2 -0.04 0.09 0.03 -0.04 3.06 3.11 3n31A1 TYR 47 HB3 -0.02 -0.06 -0.16 -0.04 2.98 2.70 3n31A1 TYR 47 HD2 0.00 0.04 -0.22 -0.04 7.15 6.93 3n31A1 TYR 47 HE2 -0.08 -0.02 -0.10 -0.04 6.85 6.61 3n31A1 LEU 48 H 0.12 0.69 0.36 -0.55 8.37 8.99 3n31A1 LEU 48 HA 0.07 0.15 0.75 -0.75 4.35 4.57 3n31A1 LEU 48 HB2 0.05 0.11 0.04 -0.04 1.64 1.80 3n31A1 LEU 48 HB3 0.07 -0.08 0.10 -0.04 1.64 1.69 3n31A1 LEU 48 HG 0.07 -0.10 -0.40 -0.04 1.64 1.17 3n31A1 LEU 48 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 3n31A1 LEU 48 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 3n31A1 LEU 49 H 0.06 0.24 0.20 -0.55 8.37 8.32 3n31A1 LEU 49 HA 0.06 0.30 0.94 -0.75 4.35 4.90 3n31A1 LEU 49 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 3n31A1 LEU 49 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 3n31A1 LEU 49 HG 0.07 0.10 -0.01 -0.04 1.64 1.75 3n31A1 LEU 49 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.01 3n31A1 LEU 49 HD23 -0.02 -0.00 -0.30 -0.04 0.89 0.52 3n31A1 MET 50 H 0.02 0.64 0.29 -0.55 8.47 8.88 3n31A1 MET 50 HA 0.05 0.27 0.94 -0.75 4.52 5.03 3n31A1 MET 50 HB2 0.10 -0.13 0.08 -0.04 2.15 2.16 3n31A1 MET 50 HB3 0.23 0.03 -0.13 -0.04 2.03 2.12 3n31A1 MET 50 HG2 0.14 0.06 -0.22 -0.04 2.63 2.56 3n31A1 MET 50 HG3 0.11 0.04 -0.15 -0.04 2.56 2.52 3n31A1 MET 50 HE3 0.12 -0.02 -0.14 -0.04 2.10 2.02 3n31A1 HIS 51 H 0.06 0.92 0.43 -0.55 8.41 9.28 3n31A1 HIS 51 HA -0.02 0.20 0.96 -0.75 4.63 5.01 3n31A1 HIS 51 HB2 0.23 -0.04 0.22 -0.04 3.26 3.63 3n31A1 HIS 51 HB3 0.10 -0.01 0.01 -0.04 3.20 3.26 3n31A1 HIS 51 HD2 0.14 0.06 -0.12 -0.04 6.97 7.01 3n31A1 HIS 51 HE1 0.12 -0.03 -0.08 -0.04 7.75 7.71 3n31A1 LEU 52 H -0.09 0.75 0.41 -0.55 8.37 8.89 3n31A1 LEU 52 HA 0.06 0.26 1.10 -0.75 4.35 5.03 3n31A1 LEU 52 HB2 -0.07 -0.05 0.07 -0.04 1.64 1.55 3n31A1 LEU 52 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3n31A1 LEU 52 HG 0.01 0.04 -0.30 -0.04 1.64 1.35 3n31A1 LEU 52 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 3n31A1 LEU 52 HD23 -0.08 0.02 -0.21 -0.04 0.89 0.58 3n31A1 PHE 53 H 0.12 0.60 0.40 -0.55 8.34 8.90 3n31A1 PHE 53 HA -0.06 0.37 1.19 -0.75 4.62 5.36 3n31A1 PHE 53 HB2 -0.14 -0.14 0.16 -0.04 3.15 2.99 3n31A1 PHE 53 HB3 -0.10 0.05 -0.01 -0.04 3.06 2.96 3n31A1 PHE 53 HD2 -0.05 0.11 -0.22 -0.04 7.28 7.08 3n31A1 PHE 53 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 3n31A1 PHE 53 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 3n31A1 ASN 54 H 0.00 0.77 0.25 -0.55 8.53 9.01 3n31A1 ASN 54 HA 0.00 0.13 0.67 -0.75 4.76 4.81 3n31A1 ASN 54 HB2 0.02 -0.02 0.19 -0.04 2.88 3.04 3n31A1 ASN 54 HB3 -0.02 0.10 0.03 -0.04 2.79 2.86 3n31A1 ASN 54 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 3n31A1 ASN 54 HD22 -0.00 0.10 -0.01 -0.04 7.74 7.78 3n31A1 TYR 55 H 0.14 0.19 0.15 -0.55 8.29 8.22 3n31A1 TYR 55 HA -0.04 0.02 0.25 -0.75 4.56 4.04 3n31A1 TYR 55 HB2 -0.02 0.05 0.07 -0.04 3.06 3.11 3n31A1 TYR 55 HB3 -0.02 -0.01 0.08 -0.04 2.98 3.00 3n31A1 TYR 55 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 3n31A1 TYR 55 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.81 3n31A1 ASP 56 H 0.12 0.04 -0.19 -0.55 8.40 7.82 3n31A1 ASP 56 HA -0.02 0.17 0.58 -0.75 4.63 4.60 3n31A1 ASP 56 HB2 0.05 -0.07 0.04 -0.04 2.71 2.69 3n31A1 ASP 56 HB3 0.04 0.07 0.09 -0.04 2.70 2.85 3n31A1 GLY 57 H 0.01 0.54 -0.49 -0.55 8.43 7.95 3n31A1 GLY 57 HA2 0.13 0.03 0.26 -0.51 4.01 3.92 3n31A1 GLY 57 HA3 0.04 0.18 0.79 -0.51 4.01 4.51 3n31A1 ASN 58 H 0.03 -0.11 -0.23 -0.55 8.53 7.68 3n31A1 ASN 58 HA -0.01 0.16 0.61 -0.75 4.76 4.77 3n31A1 ASN 58 HB2 -0.02 -0.11 0.03 -0.04 2.88 2.73 3n31A1 ASN 58 HB3 -0.06 0.08 0.03 -0.04 2.79 2.80 3n31A1 ASN 58 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 3n31A1 ASN 58 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 3n31A1 THR 59 H -0.15 0.20 0.24 -0.55 8.28 8.02 3n31A1 THR 59 HA -0.36 0.34 1.23 -0.75 4.39 4.84 3n31A1 THR 59 HB -1.09 0.02 -0.21 -0.04 4.32 3.01 3n31A1 THR 59 HG23 -0.22 -0.03 -0.04 -0.04 1.22 0.89 3n31A1 ILE 60 H -0.24 0.49 0.39 -0.55 8.25 8.34 3n31A1 ILE 60 HA -0.13 0.31 0.89 -0.75 4.18 4.50 3n31A1 ILE 60 HB -0.06 0.03 0.02 -0.04 1.89 1.84 3n31A1 ILE 60 HG12 -0.14 -0.03 0.03 -0.04 1.49 1.31 3n31A1 ILE 60 HG13 -0.11 -0.04 -0.16 -0.04 1.21 0.86 3n31A1 ILE 60 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 3n31A1 ILE 60 HD13 -0.25 0.00 -0.13 -0.04 0.88 0.45 3n31A1 THR 61 H -0.15 0.52 0.38 -0.55 8.28 8.48 3n31A1 THR 61 HA -0.05 0.38 1.05 -0.75 4.39 5.03 3n31A1 THR 61 HB -0.10 -0.07 0.15 -0.04 4.32 4.27 3n31A1 THR 61 HG23 0.14 0.00 -0.19 -0.04 1.22 1.14 3n31A1 VAL 62 H 0.04 0.70 0.36 -0.55 8.24 8.78 3n31A1 VAL 62 HA 0.20 0.17 1.05 -0.75 4.13 4.80 3n31A1 VAL 62 HB 0.09 -0.02 0.09 -0.04 2.12 2.24 3n31A1 VAL 62 HG13 0.11 0.00 -0.14 -0.04 0.97 0.90 3n31A1 VAL 62 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 3n31A1 ALA 63 H 0.29 0.70 0.41 -0.55 8.40 9.26 3n31A1 ALA 63 HA 0.14 0.40 0.96 -0.75 4.34 5.08 3n31A1 ALA 63 HB3 -0.08 -0.03 -0.03 -0.04 1.41 1.22 3n31A1 VAL 64 H 0.16 0.97 0.35 -0.55 8.24 9.16 3n31A1 VAL 64 HA 0.20 0.15 0.81 -0.75 4.13 4.54 3n31A1 VAL 64 HB 0.10 0.03 0.01 -0.04 2.12 2.22 3n31A1 VAL 64 HG13 0.08 0.01 -0.45 -0.04 0.97 0.57 3n31A1 VAL 64 HG23 0.10 0.00 -0.34 -0.04 0.95 0.68 3n31A1 ASP 65 H 0.28 0.63 0.19 -0.55 8.40 8.96 3n31A1 ASP 65 HA 0.10 0.32 0.69 -0.75 4.63 4.99 3n31A1 ASP 65 HB2 0.30 0.04 0.11 -0.04 2.71 3.13 3n31A1 ASP 65 HB3 0.23 -0.13 0.24 -0.04 2.70 3.00 3n31A1 VAL 66 H -0.04 0.86 0.42 -0.55 8.24 8.94 3n31A1 VAL 66 HA 0.04 0.05 0.40 -0.75 4.13 3.86 3n31A1 VAL 66 HB 0.01 0.04 0.19 -0.04 2.12 2.32 3n31A1 VAL 66 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 3n31A1 VAL 66 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 3n31A1 THR 67 H 0.00 0.00 -0.38 -0.55 8.28 7.36 3n31A1 THR 67 HA 0.03 0.21 0.49 -0.75 4.39 4.37 3n31A1 THR 67 HB 0.00 0.29 -0.03 -0.04 4.32 4.53 3n31A1 THR 67 HG23 -0.05 -0.04 -0.20 -0.04 1.22 0.89 3n31A1 ASN 68 H 0.13 0.14 -0.16 -0.55 8.53 8.09 3n31A1 ASN 68 HA 0.38 0.24 0.64 -0.75 4.76 5.27 3n31A1 ASN 68 HB2 0.35 -0.03 0.12 -0.04 2.88 3.29 3n31A1 ASN 68 HB3 0.16 0.11 -0.02 -0.04 2.79 2.99 3n31A1 ASN 68 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.88 3n31A1 ASN 68 HD22 0.02 0.07 -0.03 -0.04 7.74 7.76 3n31A1 VAL 69 H 0.13 0.36 0.05 -0.55 8.24 8.24 3n31A1 VAL 69 HA 0.05 0.08 0.18 -0.75 4.13 3.68 3n31A1 VAL 69 HB -0.27 0.02 0.07 -0.04 2.12 1.90 3n31A1 VAL 69 HG13 -0.10 0.00 0.02 -0.04 0.97 0.84 3n31A1 VAL 69 HG23 -0.03 0.02 -0.41 -0.04 0.95 0.49 3n31A1 TYR 70 H 0.26 0.09 -0.20 -0.55 8.29 7.89 3n31A1 TYR 70 HA 0.03 0.12 0.64 -0.75 4.56 4.59 3n31A1 TYR 70 HB2 0.09 0.07 -0.07 -0.04 3.06 3.11 3n31A1 TYR 70 HB3 0.11 -0.10 0.06 -0.04 2.98 3.02 3n31A1 TYR 70 HD2 0.10 0.01 -0.28 -0.04 7.15 6.93 3n31A1 TYR 70 HE2 0.01 -0.06 -0.04 -0.04 6.85 6.72 3n31A1 ILE 71 H -0.20 0.16 0.19 -0.55 8.25 7.85 3n31A1 ILE 71 HA 0.17 0.19 0.62 -0.75 4.18 4.40 3n31A1 ILE 71 HB 0.06 -0.04 0.15 -0.04 1.89 2.02 3n31A1 ILE 71 HG12 0.08 0.05 -0.09 -0.04 1.49 1.48 3n31A1 ILE 71 HG13 -0.01 0.04 0.06 -0.04 1.21 1.26 3n31A1 ILE 71 HG23 0.19 0.01 -0.14 -0.04 0.93 0.94 3n31A1 ILE 71 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 3n31A1 MET 72 H 0.27 0.71 0.45 -0.55 8.47 9.35 3n31A1 MET 72 HA 0.58 0.02 0.71 -0.75 4.52 5.07 3n31A1 MET 72 HB2 0.24 0.08 0.09 -0.04 2.15 2.52 3n31A1 MET 72 HB3 0.32 -0.03 0.04 -0.04 2.03 2.32 3n31A1 MET 72 HG2 0.40 0.09 -0.06 -0.04 2.63 3.02 3n31A1 MET 72 HG3 0.36 0.02 -0.07 -0.04 2.56 2.82 3n31A1 MET 72 HE3 0.09 0.00 -0.08 -0.04 2.10 2.08 3n31A1 GLY 73 H 0.18 0.34 0.37 -0.55 8.43 8.77 3n31A1 GLY 73 HA2 -0.18 -0.03 0.31 -0.51 4.01 3.61 3n31A1 GLY 73 HA3 -0.47 0.24 0.79 -0.51 4.01 4.06 3n31A1 TYR 74 H -0.74 0.66 0.48 -0.55 8.29 8.14 3n31A1 TYR 74 HA -0.16 0.17 1.05 -0.75 4.56 4.87 3n31A1 TYR 74 HB2 -0.21 0.04 0.01 -0.04 3.06 2.85 3n31A1 TYR 74 HB3 -0.11 -0.06 -0.10 -0.04 2.98 2.67 3n31A1 TYR 74 HD2 -0.21 -0.04 -0.35 -0.04 7.15 6.51 3n31A1 TYR 74 HE2 -0.52 0.12 -0.14 -0.04 6.85 6.27 3n31A1 LEU 75 H -0.49 0.61 0.44 -0.55 8.37 8.38 3n31A1 LEU 75 HA -0.50 0.22 0.99 -0.75 4.35 4.30 3n31A1 LEU 75 HB2 -1.68 -0.04 -0.04 -0.04 1.64 -0.16 3n31A1 LEU 75 HB3 -0.67 -0.11 0.18 -0.04 1.64 1.00 3n31A1 LEU 75 HG -0.19 0.02 -0.31 -0.04 1.64 1.12 3n31A1 LEU 75 HD13 -0.18 0.08 -0.32 -0.04 0.93 0.47 3n31A1 LEU 75 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3n31A1 ALA 76 H -0.03 0.92 0.23 -0.55 8.40 8.97 3n31A1 ALA 76 HA -0.05 0.15 1.02 -0.75 4.34 4.70 3n31A1 ALA 76 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 3n31A1 LEU 77 H -0.06 0.22 0.16 -0.55 8.37 8.14 3n31A1 LEU 77 HA -0.03 0.04 0.37 -0.75 4.35 3.97 3n31A1 LEU 77 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 3n31A1 LEU 77 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 3n31A1 LEU 77 HG 0.00 -0.16 0.22 -0.04 1.64 1.66 3n31A1 LEU 77 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 3n31A1 LEU 77 HD23 0.03 0.01 0.06 -0.04 0.89 0.94 3n31A1 THR 78 H -0.01 0.16 0.30 -0.55 8.28 8.18 3n31A1 THR 78 HA -0.03 0.21 0.68 -0.75 4.39 4.49 3n31A1 THR 78 HB -0.02 -0.10 0.28 -0.04 4.32 4.43 3n31A1 THR 78 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3n31A1 THR 79 H -0.05 0.58 0.02 -0.55 8.28 8.28 3n31A1 THR 79 HA -0.20 0.25 1.11 -0.75 4.39 4.80 3n31A1 THR 79 HB -0.08 0.08 0.14 -0.04 4.32 4.41 3n31A1 THR 79 HG23 -0.79 0.01 -0.15 -0.04 1.22 0.25 3n31A1 SER 80 H -0.30 0.57 0.39 -0.55 8.46 8.58 3n31A1 SER 80 HA -0.46 0.22 1.16 -0.75 4.49 4.66 3n31A1 SER 80 HB2 -0.13 0.01 0.06 -0.04 3.95 3.84 3n31A1 SER 80 HB3 -0.03 0.01 0.06 -0.04 3.93 3.92 3n31A1 TYR 81 H -0.76 0.65 0.45 -0.55 8.29 8.08 3n31A1 TYR 81 HA -0.35 0.43 1.10 -0.75 4.56 4.99 3n31A1 TYR 81 HB2 -1.93 -0.07 0.10 -0.04 3.06 1.11 3n31A1 TYR 81 HB3 -0.55 -0.05 -0.02 -0.04 2.98 2.32 3n31A1 TYR 81 HD2 -0.46 0.00 -0.12 -0.04 7.15 6.53 3n31A1 TYR 81 HE2 -0.10 0.00 -0.05 -0.04 6.85 6.66 3n31A1 PHE 82 H -0.03 0.47 0.43 -0.55 8.34 8.67 3n31A1 PHE 82 HA -0.09 0.16 1.15 -0.75 4.62 5.08 3n31A1 PHE 82 HB2 -0.04 -0.05 -0.03 -0.04 3.15 2.99 3n31A1 PHE 82 HB3 0.03 0.04 -0.06 -0.04 3.06 3.03 3n31A1 PHE 82 HD2 -0.03 -0.01 -0.24 -0.04 7.28 6.96 3n31A1 PHE 82 HE2 -0.04 -0.01 -0.21 -0.04 7.38 7.07 3n31A1 PHE 82 HZ 0.12 0.17 -0.18 -0.04 7.32 7.38 3n31A1 PHE 83 H 0.12 0.54 0.31 -0.55 8.34 8.76 3n31A1 PHE 83 HA 0.14 0.12 0.58 -0.75 4.62 4.71 3n31A1 PHE 83 HB2 0.25 -0.01 0.13 -0.04 3.15 3.48 3n31A1 PHE 83 HB3 0.21 -0.17 -0.01 -0.04 3.06 3.05 3n31A1 PHE 83 HD2 0.28 0.16 -0.10 -0.04 7.28 7.58 3n31A1 PHE 83 HE2 0.17 0.05 -0.17 -0.04 7.38 7.39 3n31A1 PHE 83 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.23 3n31A1 ASN 84 H 0.31 0.86 0.18 -0.55 8.53 9.33 3n31A1 ASN 84 HA 0.12 0.13 0.48 -0.75 4.76 4.73 3n31A1 ASN 84 HB2 0.06 0.48 0.13 -0.04 2.88 3.51 3n31A1 ASN 84 HB3 0.11 -0.22 -0.06 -0.04 2.79 2.58 3n31A1 ASN 84 HD21 0.04 -0.00 -0.03 -0.04 7.03 6.99 3n31A1 ASN 84 HD22 0.06 -0.06 -0.03 -0.04 7.74 7.68 3n31A1 GLU 85 H 0.16 0.57 0.12 -0.55 8.60 8.90 3n31A1 GLU 85 HA 0.08 0.18 0.50 -0.75 4.29 4.30 3n31A1 GLU 85 HB2 0.06 0.04 0.15 -0.04 2.09 2.30 3n31A1 GLU 85 HB3 0.12 0.05 -0.10 -0.04 1.99 2.01 3n31A1 GLU 85 HG2 0.28 0.09 -0.15 -0.04 2.34 2.52 3n31A1 GLU 85 HG3 0.14 -0.22 -0.12 -0.04 2.34 2.09 3n31A1 PRO 86 HA 0.02 0.12 0.32 -0.51 4.44 4.40 3n31A1 PRO 86 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 3n31A1 PRO 86 HB3 0.01 0.09 0.09 -0.04 2.02 2.18 3n31A1 PRO 86 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 3n31A1 PRO 86 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 3n31A1 PRO 86 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 3n31A1 PRO 86 HD3 0.04 0.18 0.19 -0.04 3.65 4.03 3n31A1 ALA 87 H 0.02 0.15 -0.04 -0.55 8.40 7.98 3n31A1 ALA 87 HA 0.06 0.10 0.43 -0.75 4.34 4.17 3n31A1 ALA 87 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3n31A1 ALA 88 H 0.14 0.10 -0.37 -0.55 8.40 7.72 3n31A1 ALA 88 HA 0.21 0.05 0.53 -0.75 4.34 4.38 3n31A1 ALA 88 HB3 0.37 0.05 0.16 -0.04 1.41 1.95 3n31A1 ASP 89 H 0.05 0.60 0.07 -0.55 8.40 8.57 3n31A1 ASP 89 HA -0.16 0.06 0.50 -0.75 4.63 4.27 3n31A1 ASP 89 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 3n31A1 ASP 89 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 3n31A1 LEU 90 H 0.01 0.94 -0.02 -0.55 8.37 8.76 3n31A1 LEU 90 HA 0.00 0.02 0.44 -0.75 4.35 4.06 3n31A1 LEU 90 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 3n31A1 LEU 90 HB3 0.10 0.08 0.15 -0.04 1.64 1.93 3n31A1 LEU 90 HG 0.30 0.03 -0.30 -0.04 1.64 1.63 3n31A1 LEU 90 HD13 0.22 -0.02 0.03 -0.04 0.93 1.11 3n31A1 LEU 90 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 3n31A1 ALA 91 H 0.03 0.56 -0.13 -0.55 8.40 8.30 3n31A1 ALA 91 HA -0.22 -0.00 0.42 -0.75 4.34 3.79 3n31A1 ALA 91 HB3 -0.26 0.00 0.07 -0.04 1.41 1.19 3n31A1 SER 92 H -0.48 0.49 -0.33 -0.55 8.46 7.59 3n31A1 SER 92 HA -0.74 0.07 0.42 -0.75 4.49 3.48 3n31A1 SER 92 HB2 -0.91 -0.02 0.05 -0.04 3.95 3.03 3n31A1 SER 92 HB3 -2.05 -0.02 0.04 -0.04 3.93 1.86 3n31A1 GLN 93 H -0.24 0.46 -0.48 -0.55 8.47 7.67 3n31A1 GLN 93 HA -0.28 0.09 0.69 -0.75 4.36 4.11 3n31A1 GLN 93 HB2 -0.66 0.04 0.03 -0.04 2.15 1.52 3n31A1 GLN 93 HB3 -0.46 -0.09 0.09 -0.04 2.02 1.52 3n31A1 GLN 93 HG2 -0.20 -0.03 -0.02 -0.04 2.40 2.11 3n31A1 GLN 93 HG3 -0.16 0.21 0.14 -0.04 2.39 2.54 3n31A1 GLN 93 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.81 3n31A1 GLN 93 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.57 3n31A1 TYR 94 H -0.13 0.48 -0.20 -0.55 8.29 7.88 3n31A1 TYR 94 HA -0.03 0.16 0.89 -0.75 4.56 4.82 3n31A1 TYR 94 HB2 -0.06 0.10 0.03 -0.04 3.06 3.09 3n31A1 TYR 94 HB3 0.09 -0.08 -0.04 -0.04 2.98 2.91 3n31A1 TYR 94 HD2 0.08 0.07 -0.04 -0.04 7.15 7.22 3n31A1 TYR 94 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.83 3n31A1 VAL 95 H -0.17 0.46 0.13 -0.55 8.24 8.12 3n31A1 VAL 95 HA -0.16 0.24 1.12 -0.75 4.13 4.58 3n31A1 VAL 95 HB -1.38 -0.03 -0.06 -0.04 2.12 0.61 3n31A1 VAL 95 HG13 -0.20 -0.00 -0.16 -0.04 0.97 0.56 3n31A1 VAL 95 HG23 -0.40 0.04 -0.12 -0.04 0.95 0.44 3n31A1 PHE 96 H 0.01 0.16 0.10 -0.55 8.34 8.05 3n31A1 PHE 96 HA 0.04 -0.01 0.26 -0.75 4.62 4.16 3n31A1 PHE 96 HB2 0.17 0.24 -0.16 -0.04 3.15 3.35 3n31A1 PHE 96 HB3 0.00 -0.03 0.03 -0.04 3.06 3.02 3n31A1 PHE 96 HD2 -0.11 0.03 -0.16 -0.04 7.28 6.99 3n31A1 PHE 96 HE2 -0.10 -0.01 -0.31 -0.04 7.38 6.92 3n31A1 PHE 96 HZ -0.01 -0.04 -0.49 -0.04 7.32 6.74 3n31A1 ARG 97 H 0.07 0.08 -0.38 -0.55 8.46 7.68 3n31A1 ARG 97 HA 0.04 0.20 0.43 -0.75 4.34 4.25 3n31A1 ARG 97 HB2 0.01 -0.07 -0.08 -0.04 1.90 1.72 3n31A1 ARG 97 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 3n31A1 ARG 97 HG2 -0.02 -0.04 -0.58 -0.04 1.67 0.99 3n31A1 ARG 97 HG3 -0.04 0.03 -0.24 -0.04 1.67 1.38 3n31A1 ARG 97 HD2 -0.08 0.10 -0.09 -0.04 3.22 3.10 3n31A1 ARG 97 HD3 -0.15 0.14 -0.27 -0.04 3.22 2.90 3n31A1 SER 98 H 0.08 -0.05 -0.28 -0.55 8.46 7.66 3n31A1 SER 98 HA 0.03 0.13 0.44 -0.75 4.49 4.33 3n31A1 SER 98 HB2 0.04 0.01 0.02 -0.04 3.95 3.97 3n31A1 SER 98 HB3 0.04 -0.01 0.02 -0.04 3.93 3.95 3n31A1 ALA 99 H 0.07 0.31 -0.60 -0.55 8.40 7.64 3n31A1 ALA 99 HA -0.01 -0.09 0.29 -0.75 4.34 3.78 3n31A1 ALA 99 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.31 3n31A1 ARG 100 H -0.03 0.15 0.36 -0.55 8.46 8.39 3n31A1 ARG 100 HA -0.02 0.07 0.52 -0.75 4.34 4.15 3n31A1 ARG 100 HB2 -0.03 0.02 0.26 -0.04 1.90 2.11 3n31A1 ARG 100 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 3n31A1 ARG 100 HG2 -0.01 -0.02 0.11 -0.04 1.67 1.70 3n31A1 ARG 100 HG3 -0.01 0.05 0.12 -0.04 1.67 1.79 3n31A1 ARG 100 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.20 3n31A1 ARG 100 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 3n31A1 ARG 101 H -0.09 0.35 0.16 -0.55 8.46 8.33 3n31A1 ARG 101 HA -0.07 0.20 0.70 -0.75 4.34 4.42 3n31A1 ARG 101 HB2 -0.10 -0.03 0.11 -0.04 1.90 1.84 3n31A1 ARG 101 HB3 -0.07 0.04 -0.14 -0.04 1.80 1.59 3n31A1 ARG 101 HG2 -0.11 -0.03 -0.03 -0.04 1.67 1.46 3n31A1 ARG 101 HG3 -0.20 -0.01 -0.36 -0.04 1.67 1.07 3n31A1 ARG 101 HD2 -0.11 0.01 -0.08 -0.04 3.22 3.00 3n31A1 ARG 101 HD3 -0.07 0.00 -0.06 -0.04 3.22 3.06 3n31A1 LYS 102 H -0.11 0.28 0.17 -0.55 8.42 8.21 3n31A1 LYS 102 HA -0.17 0.17 1.00 -0.75 4.32 4.56 3n31A1 LYS 102 HB2 0.00 0.11 -0.14 -0.04 1.87 1.79 3n31A1 LYS 102 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.73 3n31A1 LYS 102 HG2 0.01 -0.09 -0.46 -0.04 1.46 0.87 3n31A1 LYS 102 HG3 0.19 0.02 -0.18 -0.04 1.46 1.45 3n31A1 LYS 102 HD2 -0.12 -0.01 -0.14 -0.04 1.69 1.38 3n31A1 LYS 102 HD3 -0.04 0.09 -0.09 -0.04 1.68 1.60 3n31A1 LYS 102 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 3n31A1 LYS 102 HE3 -0.07 -0.06 -0.14 -0.04 2.99 2.67 3n31A1 ILE 103 H -0.37 0.86 0.37 -0.55 8.25 8.57 3n31A1 ILE 103 HA -0.19 0.11 0.91 -0.75 4.18 4.26 3n31A1 ILE 103 HB -0.63 0.09 0.11 -0.04 1.89 1.42 3n31A1 ILE 103 HG12 -0.31 0.01 -0.01 -0.04 1.49 1.13 3n31A1 ILE 103 HG13 -0.31 -0.03 -0.30 -0.04 1.21 0.54 3n31A1 ILE 103 HG23 -0.50 -0.03 -0.28 -0.04 0.93 0.07 3n31A1 ILE 103 HD13 -0.45 -0.01 -0.06 -0.04 0.88 0.32 3n31A1 THR 104 H -0.08 0.18 0.11 -0.55 8.28 7.94 3n31A1 THR 104 HA 0.03 0.18 0.85 -0.75 4.39 4.70 3n31A1 THR 104 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 3n31A1 THR 104 HG23 0.05 0.07 -0.18 -0.04 1.22 1.11 3n31A1 LEU 105 H -0.02 0.50 0.25 -0.55 8.37 8.55 3n31A1 LEU 105 HA -0.06 0.04 0.34 -0.75 4.35 3.92 3n31A1 LEU 105 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.56 3n31A1 LEU 105 HB3 -0.64 0.02 -0.06 -0.04 1.64 0.91 3n31A1 LEU 105 HG -0.02 0.01 -0.03 -0.04 1.64 1.56 3n31A1 LEU 105 HD13 -0.09 -0.01 -0.26 -0.04 0.93 0.52 3n31A1 LEU 105 HD23 0.24 0.00 -0.11 -0.04 0.89 0.98 3n31A1 PRO 106 HA -0.04 0.12 0.48 -0.51 4.44 4.49 3n31A1 PRO 106 HB2 0.06 0.02 0.26 -0.04 2.28 2.58 3n31A1 PRO 106 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 3n31A1 PRO 106 HG2 -0.02 0.05 0.00 -0.04 2.03 2.02 3n31A1 PRO 106 HG3 0.09 -0.03 0.08 -0.04 2.03 2.13 3n31A1 PRO 106 HD2 -0.32 0.06 0.11 -0.04 3.68 3.50 3n31A1 PRO 106 HD3 0.06 0.15 0.16 -0.04 3.65 3.98 3n31A1 TYR 107 H -0.19 0.53 -0.44 -0.55 8.29 7.64 3n31A1 TYR 107 HA 0.12 -0.00 0.23 -0.75 4.56 4.15 3n31A1 TYR 107 HB2 0.12 0.03 -0.03 -0.04 3.06 3.14 3n31A1 TYR 107 HB3 0.11 0.11 0.26 -0.04 2.98 3.41 3n31A1 TYR 107 HD2 0.28 0.14 -0.22 -0.04 7.15 7.31 3n31A1 TYR 107 HE2 0.22 -0.01 -0.18 -0.04 6.85 6.84 3n31A1 SER 108 H 0.20 0.11 0.11 -0.55 8.46 8.34 3n31A1 SER 108 HA 0.22 0.07 0.57 -0.75 4.49 4.59 3n31A1 SER 108 HB2 0.06 -0.20 0.14 -0.04 3.95 3.90 3n31A1 SER 108 HB3 0.10 0.23 0.13 -0.04 3.93 4.35 3n31A1 GLY 109 H -0.12 0.11 0.11 -0.55 8.43 7.98 3n31A1 GLY 109 HA2 -1.74 0.21 0.21 -0.51 4.01 2.18 3n31A1 GLY 109 HA3 -1.20 0.11 0.27 -0.51 4.01 2.67 3n31A1 ASN 110 H -0.06 -0.04 -0.19 -0.55 8.53 7.69 3n31A1 ASN 110 HA -0.15 0.24 0.58 -0.75 4.76 4.67 3n31A1 ASN 110 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 3n31A1 ASN 110 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 3n31A1 ASN 110 HD21 0.05 0.06 0.02 -0.04 7.03 7.12 3n31A1 ASN 110 HD22 0.04 0.03 0.05 -0.04 7.74 7.81 3n31A1 TYR 111 H -0.02 0.20 0.18 -0.55 8.29 8.10 3n31A1 TYR 111 HA -0.04 0.15 0.21 -0.75 4.56 4.12 3n31A1 TYR 111 HB2 0.01 -0.02 0.16 -0.04 3.06 3.17 3n31A1 TYR 111 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.93 3n31A1 TYR 111 HD2 -0.00 -0.00 0.02 -0.04 7.15 7.12 3n31A1 TYR 111 HE2 -0.00 0.05 -0.01 -0.04 6.85 6.85 3n31A1 GLU 112 H 0.11 0.06 -0.17 -0.55 8.60 8.05 3n31A1 GLU 112 HA 0.06 0.10 0.45 -0.75 4.29 4.14 3n31A1 GLU 112 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 3n31A1 GLU 112 HB3 0.06 -0.05 0.09 -0.04 1.99 2.05 3n31A1 GLU 112 HG2 0.04 0.03 -0.37 -0.04 2.34 2.00 3n31A1 GLU 112 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 3n31A1 ARG 113 H 0.05 0.04 -0.16 -0.55 8.46 7.83 3n31A1 ARG 113 HA 0.05 0.07 0.48 -0.75 4.34 4.19 3n31A1 ARG 113 HB2 0.06 -0.09 0.05 -0.04 1.90 1.88 3n31A1 ARG 113 HB3 0.14 0.07 0.01 -0.04 1.80 1.98 3n31A1 ARG 113 HG2 0.09 0.07 0.06 -0.04 1.67 1.85 3n31A1 ARG 113 HG3 0.06 -0.03 0.01 -0.04 1.67 1.67 3n31A1 ARG 113 HD2 0.08 0.06 0.03 -0.04 3.22 3.35 3n31A1 ARG 113 HD3 0.09 -0.09 0.07 -0.04 3.22 3.24 3n31A1 LEU 114 H -0.01 0.61 -0.21 -0.55 8.37 8.21 3n31A1 LEU 114 HA -0.31 0.05 0.44 -0.75 4.35 3.77 3n31A1 LEU 114 HB2 0.04 0.00 -0.02 -0.04 1.64 1.63 3n31A1 LEU 114 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 3n31A1 LEU 114 HG -0.10 0.07 -0.13 -0.04 1.64 1.45 3n31A1 LEU 114 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.61 3n31A1 LEU 114 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.76 3n31A1 GLN 115 H 0.01 0.53 -0.15 -0.55 8.47 8.31 3n31A1 GLN 115 HA -0.03 0.12 0.44 -0.75 4.36 4.14 3n31A1 GLN 115 HB2 0.01 0.04 0.15 -0.04 2.15 2.30 3n31A1 GLN 115 HB3 -0.02 -0.03 -0.07 -0.04 2.02 1.87 3n31A1 GLN 115 HG2 -0.04 0.00 0.09 -0.04 2.40 2.42 3n31A1 GLN 115 HG3 0.03 0.34 0.16 -0.04 2.39 2.88 3n31A1 GLN 115 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.87 3n31A1 GLN 115 HE22 -0.00 0.11 0.00 -0.04 7.69 7.76 3n31A1 ILE 116 H 0.00 0.52 -0.04 -0.55 8.25 8.19 3n31A1 ILE 116 HA 0.01 0.02 0.42 -0.75 4.18 3.87 3n31A1 ILE 116 HB 0.03 0.08 0.17 -0.04 1.89 2.13 3n31A1 ILE 116 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 3n31A1 ILE 116 HG13 0.02 0.05 0.08 -0.04 1.21 1.32 3n31A1 ILE 116 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 3n31A1 ILE 116 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.78 3n31A1 ALA 117 H -0.04 0.47 -0.23 -0.55 8.40 8.05 3n31A1 ALA 117 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 3n31A1 ALA 117 HB3 -0.15 0.00 0.11 -0.04 1.41 1.34 3n31A1 ALA 118 H -0.08 0.54 -0.11 -0.55 8.40 8.21 3n31A1 ALA 118 HA -0.04 0.10 0.47 -0.75 4.34 4.11 3n31A1 ALA 118 HB3 -0.05 -0.04 0.00 -0.04 1.41 1.29 3n31A1 GLY 119 H -0.02 0.39 -0.40 -0.55 8.43 7.86 3n31A1 GLY 119 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.80 3n31A1 GLY 119 HA3 -0.01 0.04 0.57 -0.51 4.01 4.10 3n31A1 LYS 120 H -0.02 0.24 -0.21 -0.55 8.42 7.87 3n31A1 LYS 120 HA -0.02 0.15 0.79 -0.75 4.32 4.50 3n31A1 LYS 120 HB2 -0.03 -0.01 -0.23 -0.04 1.87 1.56 3n31A1 LYS 120 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.72 3n31A1 LYS 120 HG2 -0.02 0.07 -0.44 -0.04 1.46 1.03 3n31A1 LYS 120 HG3 -0.02 0.02 -0.25 -0.04 1.46 1.17 3n31A1 LYS 120 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3n31A1 LYS 120 HD3 -0.02 -0.00 -0.17 -0.04 1.68 1.45 3n31A1 LYS 120 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3n31A1 LYS 120 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3n31A1 PRO 121 HA -0.04 0.09 0.66 -0.51 4.44 4.65 3n31A1 PRO 121 HB2 -0.04 -0.14 0.02 -0.04 2.28 2.07 3n31A1 PRO 121 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 3n31A1 PRO 121 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 3n31A1 PRO 121 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 3n31A1 PRO 121 HD2 -0.02 0.17 0.20 -0.04 3.68 3.99 3n31A1 PRO 121 HD3 -0.02 0.17 0.00 -0.04 3.65 3.76 3n31A1 ARG 122 H -0.10 0.13 0.12 -0.55 8.46 8.05 3n31A1 ARG 122 HA -0.07 0.22 0.50 -0.75 4.34 4.24 3n31A1 ARG 122 HB2 -0.13 0.09 0.08 -0.04 1.90 1.90 3n31A1 ARG 122 HB3 -0.14 0.02 0.06 -0.04 1.80 1.71 3n31A1 ARG 122 HG2 -0.22 -0.13 0.08 -0.04 1.67 1.36 3n31A1 ARG 122 HG3 -0.24 0.05 -0.10 -0.04 1.67 1.33 3n31A1 ARG 122 HD2 -0.63 0.06 0.01 -0.04 3.22 2.62 3n31A1 ARG 122 HD3 -0.59 -0.03 0.04 -0.04 3.22 2.60 3n31A1 GLU 123 H -0.08 -0.00 -0.27 -0.55 8.60 7.70 3n31A1 GLU 123 HA -0.05 0.10 0.43 -0.75 4.29 4.01 3n31A1 GLU 123 HB2 -0.04 -0.06 -0.06 -0.04 2.09 1.89 3n31A1 GLU 123 HB3 -0.03 0.06 -0.18 -0.04 1.99 1.80 3n31A1 GLU 123 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 3n31A1 GLU 123 HG3 -0.04 0.04 -0.00 -0.04 2.34 2.29 3n31A1 LYS 124 H -0.04 0.40 -0.43 -0.55 8.42 7.80 3n31A1 LYS 124 HA -0.03 0.17 0.76 -0.75 4.32 4.47 3n31A1 LYS 124 HB2 -0.03 0.06 0.07 -0.04 1.87 1.94 3n31A1 LYS 124 HB3 -0.02 -0.00 0.16 -0.04 1.79 1.88 3n31A1 LYS 124 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 3n31A1 LYS 124 HG3 -0.02 -0.12 -0.18 -0.04 1.46 1.10 3n31A1 LYS 124 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 3n31A1 LYS 124 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 3n31A1 LYS 124 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 3n31A1 LYS 124 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 3n31A1 ILE 125 H -0.04 0.44 -0.46 -0.55 8.25 7.63 3n31A1 ILE 125 HA -0.03 0.19 0.72 -0.75 4.18 4.31 3n31A1 ILE 125 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 3n31A1 ILE 125 HG12 -0.03 0.04 -0.21 -0.04 1.49 1.25 3n31A1 ILE 125 HG13 -0.04 0.09 -0.28 -0.04 1.21 0.94 3n31A1 ILE 125 HG23 -0.03 0.05 -0.17 -0.04 0.93 0.74 3n31A1 ILE 125 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 3n31A1 PRO 126 HA -0.03 0.01 -0.18 -0.51 4.44 3.74 3n31A1 PRO 126 HB2 -0.02 -0.04 -0.14 -0.04 2.28 2.04 3n31A1 PRO 126 HB3 -0.02 -0.01 -0.29 -0.04 2.02 1.65 3n31A1 PRO 126 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.96 3n31A1 PRO 126 HG3 -0.02 0.02 -0.05 -0.04 2.03 1.94 3n31A1 PRO 126 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 3n31A1 PRO 126 HD3 -0.02 0.29 0.21 -0.04 3.65 4.09 3n31A1 ILE 127 H -0.03 0.67 0.13 -0.55 8.25 8.47 3n31A1 ILE 127 HA -0.03 0.10 0.53 -0.75 4.18 4.03 3n31A1 ILE 127 HB -0.02 -0.08 0.09 -0.04 1.89 1.84 3n31A1 ILE 127 HG12 -0.03 0.16 0.05 -0.04 1.49 1.63 3n31A1 ILE 127 HG13 -0.04 -0.02 -0.27 -0.04 1.21 0.84 3n31A1 ILE 127 HG23 -0.02 0.05 -0.14 -0.04 0.93 0.78 3n31A1 ILE 127 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 3n31A1 GLY 128 H -0.05 0.26 0.16 -0.55 8.43 8.26 3n31A1 GLY 128 HA2 -0.12 0.11 0.41 -0.51 4.01 3.89 3n31A1 GLY 128 HA3 -0.08 0.20 0.52 -0.51 4.01 4.13 3n31A1 LEU 129 H -0.15 0.61 0.12 -0.55 8.37 8.40 3n31A1 LEU 129 HA -0.04 0.01 0.49 -0.75 4.35 4.06 3n31A1 LEU 129 HB2 -0.11 0.37 0.20 -0.04 1.64 2.06 3n31A1 LEU 129 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 3n31A1 LEU 129 HG -0.30 0.07 -0.07 -0.04 1.64 1.29 3n31A1 LEU 129 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.70 3n31A1 LEU 129 HD23 -0.19 -0.02 -0.10 -0.04 0.89 0.53 3n31A1 PRO 130 HA -0.01 0.06 0.44 -0.51 4.44 4.41 3n31A1 PRO 130 HB2 -0.02 -0.03 -0.09 -0.04 2.28 2.09 3n31A1 PRO 130 HB3 -0.02 0.05 0.00 -0.04 2.02 2.02 3n31A1 PRO 130 HG2 0.01 0.04 -0.44 -0.04 2.03 1.59 3n31A1 PRO 130 HG3 0.02 0.14 -0.06 -0.04 2.03 2.09 3n31A1 PRO 130 HD2 -0.05 0.03 -0.23 -0.04 3.68 3.39 3n31A1 PRO 130 HD3 -0.08 0.28 -0.17 -0.04 3.65 3.65 3n31A1 ALA 131 H -0.03 0.14 -0.52 -0.55 8.40 7.44 3n31A1 ALA 131 HA -0.02 0.03 0.31 -0.75 4.34 3.90 3n31A1 ALA 131 HB3 -0.03 0.03 -0.15 -0.04 1.41 1.22 3n31A1 LEU 132 H -0.01 0.44 -0.16 -0.55 8.37 8.10 3n31A1 LEU 132 HA 0.01 0.05 0.45 -0.75 4.35 4.10 3n31A1 LEU 132 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 3n31A1 LEU 132 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 3n31A1 LEU 132 HG 0.07 -0.05 -0.29 -0.04 1.64 1.32 3n31A1 LEU 132 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3n31A1 LEU 132 HD23 0.29 0.01 -0.12 -0.04 0.89 1.03 3n31A1 ASP 133 H 0.01 0.66 -0.17 -0.55 8.40 8.35 3n31A1 ASP 133 HA -0.00 -0.05 0.38 -0.75 4.63 4.20 3n31A1 ASP 133 HB2 0.01 0.08 0.17 -0.04 2.71 2.94 3n31A1 ASP 133 HB3 -0.00 0.27 0.25 -0.04 2.70 3.17 3n31A1 THR 134 H -0.02 0.53 -0.08 -0.55 8.28 8.17 3n31A1 THR 134 HA -0.02 -0.02 0.32 -0.75 4.39 3.92 3n31A1 THR 134 HB -0.03 0.24 0.08 -0.04 4.32 4.57 3n31A1 THR 134 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 3n31A1 ALA 135 H -0.03 0.47 -0.42 -0.55 8.40 7.88 3n31A1 ALA 135 HA -0.06 -0.04 0.21 -0.75 4.34 3.69 3n31A1 ALA 135 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 3n31A1 ILE 136 H -0.05 0.68 -0.05 -0.55 8.25 8.27 3n31A1 ILE 136 HA -0.14 0.01 0.26 -0.75 4.18 3.55 3n31A1 ILE 136 HB -0.05 0.08 0.05 -0.04 1.89 1.93 3n31A1 ILE 136 HG12 -0.08 -0.03 -0.13 -0.04 1.49 1.22 3n31A1 ILE 136 HG13 -0.05 0.05 -0.05 -0.04 1.21 1.13 3n31A1 ILE 136 HG23 -0.10 -0.02 -0.27 -0.04 0.93 0.50 3n31A1 ILE 136 HD13 -0.02 -0.03 -0.34 -0.04 0.88 0.46 3n31A1 SER 137 H -0.05 0.52 -0.32 -0.55 8.46 8.07 3n31A1 SER 137 HA -0.07 -0.04 0.36 -0.75 4.49 3.99 3n31A1 SER 137 HB2 -0.02 0.18 0.13 -0.04 3.95 4.20 3n31A1 SER 137 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.81 3n31A1 THR 138 H -0.06 0.63 -0.04 -0.55 8.28 8.25 3n31A1 THR 138 HA -0.02 0.01 0.44 -0.75 4.39 4.06 3n31A1 THR 138 HB -0.08 0.15 0.11 -0.04 4.32 4.46 3n31A1 THR 138 HG23 -0.06 -0.00 -0.31 -0.04 1.22 0.81 3n31A1 LEU 139 H -0.16 0.48 -0.34 -0.55 8.37 7.80 3n31A1 LEU 139 HA -0.21 -0.04 0.09 -0.75 4.35 3.44 3n31A1 LEU 139 HB2 -0.32 0.14 0.01 -0.04 1.64 1.44 3n31A1 LEU 139 HB3 -0.66 -0.08 -0.09 -0.04 1.64 0.77 3n31A1 LEU 139 HG -0.25 0.20 -0.06 -0.04 1.64 1.49 3n31A1 LEU 139 HD13 -0.57 -0.03 -0.22 -0.04 0.93 0.07 3n31A1 LEU 139 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.33 3n31A1 LEU 140 H -0.19 0.28 -0.59 -0.55 8.37 7.32 3n31A1 LEU 140 HA -0.19 -0.02 0.35 -0.75 4.35 3.74 3n31A1 LEU 140 HB2 -0.43 0.25 0.07 -0.04 1.64 1.50 3n31A1 LEU 140 HB3 -0.61 -0.10 -0.01 -0.04 1.64 0.88 3n31A1 LEU 140 HG -0.17 0.25 -0.05 -0.04 1.64 1.62 3n31A1 LEU 140 HD13 -0.10 -0.05 -0.05 -0.04 0.93 0.69 3n31A1 LEU 140 HD23 -0.15 -0.05 -0.05 -0.04 0.89 0.61 3n31A1 HIS 141 H -0.12 0.43 -0.32 -0.55 8.41 7.85 3n31A1 HIS 141 HA 0.08 0.11 0.88 -0.75 4.63 4.94 3n31A1 HIS 141 HB2 0.01 0.00 0.01 -0.04 3.26 3.24 3n31A1 HIS 141 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 3n31A1 HIS 141 HD2 0.04 0.02 -0.05 -0.04 6.97 6.94 3n31A1 HIS 141 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.61 3n31A1 TYR 142 H 0.32 0.10 0.07 -0.55 8.29 8.22 3n31A1 TYR 142 HA -0.02 0.04 0.07 -0.75 4.56 3.90 3n31A1 TYR 142 HB2 0.34 0.06 0.04 -0.04 3.06 3.46 3n31A1 TYR 142 HB3 0.14 -0.02 0.11 -0.04 2.98 3.17 3n31A1 TYR 142 HD2 0.09 0.04 -0.09 -0.04 7.15 7.15 3n31A1 TYR 142 HE2 0.06 0.00 -0.08 -0.04 6.85 6.79 3n31A1 ASP 143 H -0.26 0.22 0.05 -0.55 8.40 7.85 3n31A1 ASP 143 HA -0.44 0.05 0.46 -0.75 4.63 3.94 3n31A1 ASP 143 HB2 -0.10 0.23 -0.05 -0.04 2.71 2.75 3n31A1 ASP 143 HB3 -0.10 0.06 0.09 -0.04 2.70 2.72 3n31A1 SER 144 H -0.37 0.21 0.13 -0.55 8.46 7.88 3n31A1 SER 144 HA 0.04 0.08 -0.04 -0.75 4.49 3.81 3n31A1 SER 144 HB2 0.17 0.05 0.04 -0.04 3.95 4.18 3n31A1 SER 144 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 3n31A1 THR 145 H -0.02 0.03 -0.03 -0.55 8.28 7.71 3n31A1 THR 145 HA 0.07 0.20 0.47 -0.75 4.39 4.37 3n31A1 THR 145 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 3n31A1 THR 145 HG23 0.00 0.06 -0.11 -0.04 1.22 1.13 3n31A1 ALA 146 H -0.03 0.05 -0.19 -0.55 8.40 7.68 3n31A1 ALA 146 HA -0.02 0.11 0.47 -0.75 4.34 4.15 3n31A1 ALA 146 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 3n31A1 ALA 147 H -0.01 0.64 -0.17 -0.55 8.40 8.32 3n31A1 ALA 147 HA -0.03 0.01 0.34 -0.75 4.34 3.91 3n31A1 ALA 147 HB3 0.08 0.01 -0.03 -0.04 1.41 1.42 3n31A1 ALA 148 H 0.03 0.40 -0.43 -0.55 8.40 7.85 3n31A1 ALA 148 HA -0.14 -0.02 0.21 -0.75 4.34 3.63 3n31A1 ALA 148 HB3 -0.32 0.09 0.06 -0.04 1.41 1.20 3n31A1 GLY 149 H -0.04 0.33 -0.19 -0.55 8.43 7.99 3n31A1 GLY 149 HA2 -0.03 0.01 0.36 -0.51 4.01 3.85 3n31A1 GLY 149 HA3 -0.03 0.11 0.27 -0.51 4.01 3.85 3n31A1 ALA 150 H -0.03 0.51 -0.18 -0.55 8.40 8.16 3n31A1 ALA 150 HA -0.04 0.00 0.33 -0.75 4.34 3.88 3n31A1 ALA 150 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3n31A1 LEU 151 H -0.00 0.77 -0.23 -0.55 8.37 8.37 3n31A1 LEU 151 HA -0.01 -0.03 0.50 -0.75 4.35 4.06 3n31A1 LEU 151 HB2 0.14 0.13 0.07 -0.04 1.64 1.94 3n31A1 LEU 151 HB3 0.25 -0.09 -0.02 -0.04 1.64 1.75 3n31A1 LEU 151 HG -0.03 0.13 -0.04 -0.04 1.64 1.66 3n31A1 LEU 151 HD13 0.27 -0.02 -0.21 -0.04 0.93 0.92 3n31A1 LEU 151 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 3n31A1 LEU 152 H 0.02 0.60 -0.14 -0.55 8.37 8.31 3n31A1 LEU 152 HA 0.15 -0.03 0.38 -0.75 4.35 4.10 3n31A1 LEU 152 HB2 0.00 0.18 0.15 -0.04 1.64 1.93 3n31A1 LEU 152 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3n31A1 LEU 152 HG 0.03 0.15 -0.02 -0.04 1.64 1.77 3n31A1 LEU 152 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 3n31A1 LEU 152 HD23 0.19 -0.04 -0.00 -0.04 0.89 1.00 3n31A1 VAL 153 H 0.01 0.62 -0.15 -0.55 8.24 8.16 3n31A1 VAL 153 HA 0.01 0.02 0.37 -0.75 4.13 3.78 3n31A1 VAL 153 HB -0.01 0.13 0.10 -0.04 2.12 2.30 3n31A1 VAL 153 HG13 -0.01 -0.02 -0.36 -0.04 0.97 0.55 3n31A1 VAL 153 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 3n31A1 LEU 154 H 0.01 0.41 -0.31 -0.55 8.37 7.93 3n31A1 LEU 154 HA 0.03 0.02 0.36 -0.75 4.35 4.00 3n31A1 LEU 154 HB2 -0.05 0.02 0.02 -0.04 1.64 1.60 3n31A1 LEU 154 HB3 -0.02 0.06 0.16 -0.04 1.64 1.80 3n31A1 LEU 154 HG 0.03 -0.07 -0.27 -0.04 1.64 1.30 3n31A1 LEU 154 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3n31A1 LEU 154 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.65 3n31A1 ILE 155 H 0.05 0.97 0.05 -0.55 8.25 8.77 3n31A1 ILE 155 HA 0.01 -0.06 0.46 -0.75 4.18 3.84 3n31A1 ILE 155 HB 0.12 0.10 0.15 -0.04 1.89 2.22 3n31A1 ILE 155 HG12 -0.07 -0.09 0.09 -0.04 1.49 1.38 3n31A1 ILE 155 HG13 0.05 0.04 0.11 -0.04 1.21 1.36 3n31A1 ILE 155 HG23 -0.11 -0.02 -0.02 -0.04 0.93 0.73 3n31A1 ILE 155 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.73 3n31A1 GLN 156 H 0.08 0.47 -0.47 -0.55 8.47 8.00 3n31A1 GLN 156 HA 0.09 -0.04 0.26 -0.75 4.36 3.92 3n31A1 GLN 156 HB2 0.04 0.16 0.11 -0.04 2.15 2.42 3n31A1 GLN 156 HB3 0.03 -0.07 0.01 -0.04 2.02 1.95 3n31A1 GLN 156 HG2 0.10 -0.10 -0.03 -0.04 2.40 2.34 3n31A1 GLN 156 HG3 0.15 0.11 0.04 -0.04 2.39 2.65 3n31A1 GLN 156 HE21 -0.10 0.03 -0.08 -0.04 6.97 6.79 3n31A1 GLN 156 HE22 -0.05 -0.07 -0.07 -0.04 7.69 7.45 3n31A1 THR 157 H 0.07 0.40 -0.24 -0.55 8.28 7.96 3n31A1 THR 157 HA 0.10 0.06 0.31 -0.75 4.39 4.11 3n31A1 THR 157 HB 0.11 -0.05 0.00 -0.04 4.32 4.34 3n31A1 THR 157 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 3n31A1 THR 158 H 0.09 0.26 -0.26 -0.55 8.28 7.83 3n31A1 THR 158 HA 0.12 0.23 0.87 -0.75 4.39 4.85 3n31A1 THR 158 HB 0.15 0.02 -0.10 -0.04 4.32 4.35 3n31A1 THR 158 HG23 0.35 -0.01 -0.14 -0.04 1.22 1.39 3n31A1 ALA 159 H 0.00 0.22 0.15 -0.55 8.40 8.22 3n31A1 ALA 159 HA -0.12 0.11 0.55 -0.75 4.34 4.13 3n31A1 ALA 159 HB3 -0.11 0.04 0.16 -0.04 1.41 1.45 3n31A1 GLU 160 H -0.02 0.49 0.07 -0.55 8.60 8.59 3n31A1 GLU 160 HA -0.10 0.08 0.36 -0.75 4.29 3.87 3n31A1 GLU 160 HB2 0.07 0.23 0.17 -0.04 2.09 2.51 3n31A1 GLU 160 HB3 0.12 -0.07 0.04 -0.04 1.99 2.03 3n31A1 GLU 160 HG2 0.06 0.11 -0.06 -0.04 2.34 2.41 3n31A1 GLU 160 HG3 0.19 -0.05 -0.04 -0.04 2.34 2.39 3n31A1 ALA 161 H 0.02 0.17 -0.47 -0.55 8.40 7.58 3n31A1 ALA 161 HA 0.06 -0.06 0.35 -0.75 4.34 3.93 3n31A1 ALA 161 HB3 0.05 0.03 -0.15 -0.04 1.41 1.30 3n31A1 ALA 162 H -0.14 0.37 -0.33 -0.55 8.40 7.76 3n31A1 ALA 162 HA -0.18 0.04 0.48 -0.75 4.34 3.93 3n31A1 ALA 162 HB3 -0.20 0.04 0.07 -0.04 1.41 1.28 3n31A1 ARG 163 H -0.24 0.34 -0.35 -0.55 8.46 7.66 3n31A1 ARG 163 HA -0.32 0.05 0.36 -0.75 4.34 3.67 3n31A1 ARG 163 HB2 -0.64 0.02 0.09 -0.04 1.90 1.33 3n31A1 ARG 163 HB3 -1.31 -0.08 0.11 -0.04 1.80 0.47 3n31A1 ARG 163 HG2 -0.93 -0.04 -0.07 -0.04 1.67 0.59 3n31A1 ARG 163 HG3 -0.53 0.49 0.12 -0.04 1.67 1.71 3n31A1 ARG 163 HD2 -0.66 -0.10 -0.12 -0.04 3.22 2.31 3n31A1 ARG 163 HD3 -2.16 -0.10 -0.01 -0.04 3.22 0.91 3n31A1 PHE 164 H 0.01 0.41 -0.33 -0.55 8.34 7.88 3n31A1 PHE 164 HA 0.05 0.33 1.05 -0.75 4.62 5.29 3n31A1 PHE 164 HB2 0.05 -0.01 0.09 -0.04 3.15 3.24 3n31A1 PHE 164 HB3 0.11 -0.23 -0.04 -0.04 3.06 2.86 3n31A1 PHE 164 HD2 0.03 0.04 -0.10 -0.04 7.28 7.20 3n31A1 PHE 164 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.34 3n31A1 PHE 164 HZ 0.36 -0.02 -0.02 -0.04 7.32 7.60 3n31A1 LYS 165 H 0.15 1.03 0.34 -0.55 8.42 9.39 3n31A1 LYS 165 HA 0.05 0.12 0.49 -0.75 4.32 4.22 3n31A1 LYS 165 HB2 0.06 0.25 0.21 -0.04 1.87 2.36 3n31A1 LYS 165 HB3 0.11 -0.11 0.14 -0.04 1.79 1.90 3n31A1 LYS 165 HG2 0.04 -0.16 -0.05 -0.04 1.46 1.26 3n31A1 LYS 165 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 3n31A1 LYS 165 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 3n31A1 LYS 165 HD3 0.03 -0.10 -0.01 -0.04 1.68 1.56 3n31A1 LYS 165 HE2 0.02 -0.10 0.03 -0.04 2.99 2.91 3n31A1 LYS 165 HE3 0.03 0.08 0.07 -0.04 2.99 3.13 3n31A1 TYR 166 H 0.29 0.15 -0.16 -0.55 8.29 8.02 3n31A1 TYR 166 HA 0.03 0.07 0.33 -0.75 4.56 4.24 3n31A1 TYR 166 HB2 0.03 0.01 0.03 -0.04 3.06 3.09 3n31A1 TYR 166 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 3n31A1 TYR 166 HD2 -0.03 0.05 -0.17 -0.04 7.15 6.96 3n31A1 TYR 166 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 3n31A1 ILE 167 H 0.23 0.29 -0.35 -0.55 8.25 7.86 3n31A1 ILE 167 HA -0.03 -0.04 0.36 -0.75 4.18 3.72 3n31A1 ILE 167 HB 0.17 0.29 -0.05 -0.04 1.89 2.26 3n31A1 ILE 167 HG12 0.13 -0.11 -0.04 -0.04 1.49 1.43 3n31A1 ILE 167 HG13 0.18 -0.12 -0.08 -0.04 1.21 1.16 3n31A1 ILE 167 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 3n31A1 ILE 167 HD13 0.07 0.05 -0.05 -0.04 0.88 0.91 3n31A1 GLU 168 H 0.06 0.51 -0.09 -0.55 8.60 8.54 3n31A1 GLU 168 HA 0.14 0.02 0.35 -0.75 4.29 4.05 3n31A1 GLU 168 HB2 -0.04 0.19 0.07 -0.04 2.09 2.27 3n31A1 GLU 168 HB3 0.01 0.10 0.21 -0.04 1.99 2.27 3n31A1 GLU 168 HG2 0.03 -0.07 -0.27 -0.04 2.34 1.99 3n31A1 GLU 168 HG3 -0.07 -0.05 -0.02 -0.04 2.34 2.16 3n31A1 GLN 169 H -0.04 0.50 -0.28 -0.55 8.47 8.11 3n31A1 GLN 169 HA -0.02 0.01 0.39 -0.75 4.36 3.99 3n31A1 GLN 169 HB2 -0.16 0.04 0.15 -0.04 2.15 2.14 3n31A1 GLN 169 HB3 -0.09 -0.07 0.00 -0.04 2.02 1.83 3n31A1 GLN 169 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.31 3n31A1 GLN 169 HG3 -0.01 0.13 0.04 -0.04 2.39 2.52 3n31A1 GLN 169 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.88 3n31A1 GLN 169 HE22 0.01 0.01 -0.03 -0.04 7.69 7.65 3n31A1 GLN 170 H -0.30 0.69 0.02 -0.55 8.47 8.33 3n31A1 GLN 170 HA -0.18 -0.02 0.54 -0.75 4.36 3.94 3n31A1 GLN 170 HB2 -0.15 0.17 0.21 -0.04 2.15 2.33 3n31A1 GLN 170 HB3 -0.11 -0.03 0.03 -0.04 2.02 1.87 3n31A1 GLN 170 HG2 -0.62 -0.01 0.10 -0.04 2.40 1.83 3n31A1 GLN 170 HG3 -0.54 -0.06 -0.00 -0.04 2.39 1.75 3n31A1 GLN 170 HE21 -0.02 -0.00 0.05 -0.04 6.97 6.95 3n31A1 GLN 170 HE22 -0.18 0.04 0.04 -0.04 7.69 7.54 3n31A1 ILE 171 H -0.05 0.52 -0.39 -0.55 8.25 7.78 3n31A1 ILE 171 HA -0.13 0.00 0.21 -0.75 4.18 3.51 3n31A1 ILE 171 HB -0.04 0.17 0.11 -0.04 1.89 2.09 3n31A1 ILE 171 HG12 0.02 0.37 0.02 -0.04 1.49 1.86 3n31A1 ILE 171 HG13 0.06 0.04 -0.04 -0.04 1.21 1.23 3n31A1 ILE 171 HG23 -0.55 -0.04 -0.17 -0.04 0.93 0.14 3n31A1 ILE 171 HD13 -0.05 -0.05 -0.19 -0.04 0.88 0.55 3n31A1 GLN 172 H -0.03 0.58 0.02 -0.55 8.47 8.50 3n31A1 GLN 172 HA -0.12 -0.04 0.43 -0.75 4.36 3.88 3n31A1 GLN 172 HB2 -0.00 0.13 0.26 -0.04 2.15 2.50 3n31A1 GLN 172 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 3n31A1 GLN 172 HG2 0.13 -0.10 0.18 -0.04 2.40 2.57 3n31A1 GLN 172 HG3 0.28 0.09 0.08 -0.04 2.39 2.79 3n31A1 GLN 172 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 3n31A1 GLN 172 HE22 0.09 0.43 0.15 -0.04 7.69 8.33 3n31A1 GLU 173 H -0.09 0.59 -0.28 -0.55 8.60 8.27 3n31A1 GLU 173 HA -0.06 -0.01 0.51 -0.75 4.29 3.98 3n31A1 GLU 173 HB2 -0.08 0.23 0.13 -0.04 2.09 2.33 3n31A1 GLU 173 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.91 3n31A1 GLU 173 HG2 -0.04 -0.07 0.02 -0.04 2.34 2.20 3n31A1 GLU 173 HG3 -0.08 0.28 0.01 -0.04 2.34 2.52 3n31A1 ARG 174 H -0.13 0.39 -0.55 -0.55 8.46 7.61 3n31A1 ARG 174 HA -0.08 0.25 0.73 -0.75 4.34 4.48 3n31A1 ARG 174 HB2 -0.12 -0.03 0.29 -0.04 1.90 1.99 3n31A1 ARG 174 HB3 -0.09 -0.13 0.43 -0.04 1.80 1.97 3n31A1 ARG 174 HG2 -0.05 0.02 0.07 -0.04 1.67 1.67 3n31A1 ARG 174 HG3 -0.07 -0.03 -0.06 -0.04 1.67 1.47 3n31A1 ARG 174 HD2 -0.08 -0.01 -0.23 -0.04 3.22 2.86 3n31A1 ARG 174 HD3 -0.06 0.12 -0.11 -0.04 3.22 3.13 3n31A1 ALA 175 H -0.23 0.33 -0.58 -0.55 8.40 7.37 3n31A1 ALA 175 HA -0.31 -0.02 0.31 -0.75 4.34 3.56 3n31A1 ALA 175 HB3 -0.73 0.02 0.06 -0.04 1.41 0.72 3n31A1 TYR 176 H -0.15 0.09 -0.13 -0.55 8.29 7.55 3n31A1 TYR 176 HA -0.02 0.20 0.90 -0.75 4.56 4.88 3n31A1 TYR 176 HB2 -0.01 0.02 0.01 -0.04 3.06 3.03 3n31A1 TYR 176 HB3 -0.02 -0.01 0.15 -0.04 2.98 3.07 3n31A1 TYR 176 HD2 -0.00 0.04 0.01 -0.04 7.15 7.16 3n31A1 TYR 176 HE2 0.02 0.09 0.05 -0.04 6.85 6.97 3n31A1 ARG 177 H -0.03 0.07 -0.16 -0.55 8.46 7.79 3n31A1 ARG 177 HA 0.01 0.07 0.63 -0.75 4.34 4.29 3n31A1 ARG 177 HB2 0.03 0.03 -0.08 -0.04 1.90 1.84 3n31A1 ARG 177 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 3n31A1 ARG 177 HG2 -0.01 0.19 -0.24 -0.04 1.67 1.57 3n31A1 ARG 177 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 3n31A1 ARG 177 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3n31A1 ARG 177 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3n31A1 ASP 178 H -0.02 0.07 0.03 -0.55 8.40 7.93 3n31A1 ASP 178 HA -0.04 0.23 0.50 -0.75 4.63 4.56 3n31A1 ASP 178 HB2 -0.02 -0.02 -0.07 -0.04 2.71 2.55 3n31A1 ASP 178 HB3 -0.03 -0.00 -0.24 -0.04 2.70 2.38 3n31A1 GLU 179 H -0.04 0.84 0.42 -0.55 8.60 9.27 3n31A1 GLU 179 HA -0.02 0.04 0.65 -0.75 4.29 4.21 3n31A1 GLU 179 HB2 -0.02 0.09 -0.27 -0.04 2.09 1.85 3n31A1 GLU 179 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.92 3n31A1 GLU 179 HG2 -0.02 0.16 0.02 -0.04 2.34 2.46 3n31A1 GLU 179 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.34 3n31A1 VAL 180 H -0.02 0.10 0.06 -0.55 8.24 7.83 3n31A1 VAL 180 HA -0.03 0.19 0.25 -0.75 4.13 3.79 3n31A1 VAL 180 HB -0.03 0.25 -0.02 -0.04 2.12 2.28 3n31A1 VAL 180 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.56 3n31A1 VAL 180 HG23 -0.02 -0.04 -0.08 -0.04 0.95 0.78 3n31A1 PRO 181 HA -0.02 0.03 0.41 -0.51 4.44 4.35 3n31A1 PRO 181 HB2 -0.02 -0.01 -0.13 -0.04 2.28 2.08 3n31A1 PRO 181 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 3n31A1 PRO 181 HG2 -0.05 -0.06 -0.05 -0.04 2.03 1.83 3n31A1 PRO 181 HG3 -0.06 0.02 -0.02 -0.04 2.03 1.93 3n31A1 PRO 181 HD2 -0.04 0.16 0.16 -0.04 3.68 3.93 3n31A1 PRO 181 HD3 -0.04 0.25 0.18 -0.04 3.65 4.01 3n31A1 SER 182 H 0.03 0.07 0.15 -0.55 8.46 8.16 3n31A1 SER 182 HA 0.01 0.19 0.49 -0.75 4.49 4.43 3n31A1 SER 182 HB2 0.07 -0.04 0.13 -0.04 3.95 4.08 3n31A1 SER 182 HB3 0.07 0.17 0.14 -0.04 3.93 4.27 3n31A1 SER 183 H -0.00 0.25 0.13 -0.55 8.46 8.29 3n31A1 SER 183 HA -0.03 0.12 0.50 -0.75 4.49 4.32 3n31A1 SER 183 HB2 -0.03 -0.00 0.02 -0.04 3.95 3.90 3n31A1 SER 183 HB3 -0.02 0.08 0.10 -0.04 3.93 4.05 3n31A1 ALA 184 H -0.02 0.10 -0.34 -0.55 8.40 7.59 3n31A1 ALA 184 HA -0.14 0.21 0.28 -0.75 4.34 3.94 3n31A1 ALA 184 HB3 -0.24 0.03 -0.22 -0.04 1.41 0.94 3n31A1 THR 185 H 0.10 0.05 -0.27 -0.55 8.28 7.61 3n31A1 THR 185 HA 0.04 0.02 0.35 -0.75 4.39 4.04 3n31A1 THR 185 HB 0.04 0.24 0.03 -0.04 4.32 4.59 3n31A1 THR 185 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 3n31A1 ILE 186 H -0.04 0.44 -0.30 -0.55 8.25 7.80 3n31A1 ILE 186 HA -0.08 0.01 0.35 -0.75 4.18 3.70 3n31A1 ILE 186 HB -0.05 0.09 0.10 -0.04 1.89 1.98 3n31A1 ILE 186 HG12 -0.05 0.17 -0.11 -0.04 1.49 1.46 3n31A1 ILE 186 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 3n31A1 ILE 186 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 3n31A1 ILE 186 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 3n31A1 SER 187 H -0.07 0.64 -0.19 -0.55 8.46 8.29 3n31A1 SER 187 HA -0.03 0.01 0.37 -0.75 4.49 4.08 3n31A1 SER 187 HB2 -0.06 0.07 0.15 -0.04 3.95 4.07 3n31A1 SER 187 HB3 -0.11 0.19 0.27 -0.04 3.93 4.24 3n31A1 LEU 188 H -0.20 0.56 -0.14 -0.55 8.37 8.05 3n31A1 LEU 188 HA -0.30 0.00 0.32 -0.75 4.35 3.63 3n31A1 LEU 188 HB2 -0.56 0.07 0.09 -0.04 1.64 1.20 3n31A1 LEU 188 HB3 -2.08 -0.00 -0.03 -0.04 1.64 -0.52 3n31A1 LEU 188 HG -0.37 0.16 0.01 -0.04 1.64 1.40 3n31A1 LEU 188 HD13 -0.36 -0.04 -0.12 -0.04 0.93 0.37 3n31A1 LEU 188 HD23 -0.32 -0.01 -0.05 -0.04 0.89 0.46 3n31A1 GLU 189 H -0.09 0.60 -0.06 -0.55 8.60 8.51 3n31A1 GLU 189 HA 0.23 0.05 0.45 -0.75 4.29 4.26 3n31A1 GLU 189 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 3n31A1 GLU 189 HB3 0.35 -0.06 0.03 -0.04 1.99 2.27 3n31A1 GLU 189 HG2 0.11 -0.04 0.03 -0.04 2.34 2.40 3n31A1 GLU 189 HG3 -0.01 0.34 0.12 -0.04 2.34 2.76 3n31A1 ASN 190 H 0.06 0.56 -0.17 -0.55 8.53 8.44 3n31A1 ASN 190 HA 0.18 -0.01 0.52 -0.75 4.76 4.70 3n31A1 ASN 190 HB2 0.04 0.18 0.07 -0.04 2.88 3.14 3n31A1 ASN 190 HB3 0.07 -0.07 0.08 -0.04 2.79 2.82 3n31A1 ASN 190 HD21 -0.02 -0.11 -0.05 -0.04 7.03 6.82 3n31A1 ASN 190 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 3n31A1 SER 191 H 0.14 0.36 -0.44 -0.55 8.46 7.98 3n31A1 SER 191 HA 0.12 0.14 0.95 -0.75 4.49 4.93 3n31A1 SER 191 HB2 0.09 0.04 0.06 -0.04 3.95 4.10 3n31A1 SER 191 HB3 0.10 -0.15 0.12 -0.04 3.93 3.96 3n31A1 TRP 192 H 0.46 0.35 -0.18 -0.55 7.97 8.05 3n31A1 TRP 192 HA 0.31 0.04 0.32 -0.75 4.62 4.54 3n31A1 TRP 192 HB2 0.40 0.14 0.18 -0.04 3.23 3.90 3n31A1 TRP 192 HB3 0.15 -0.05 0.16 -0.04 3.23 3.45 3n31A1 TRP 192 HD1 -0.40 -0.03 0.09 -0.04 7.22 6.83 3n31A1 TRP 192 HE1 -0.28 0.47 0.16 -0.04 10.20 10.52 3n31A1 TRP 192 HE3 0.05 -0.07 -0.01 -0.04 7.59 7.52 3n31A1 TRP 192 HZ2 -0.09 0.03 -0.37 -0.04 7.44 6.97 3n31A1 TRP 192 HZ3 0.04 0.04 0.04 -0.04 7.13 7.21 3n31A1 TRP 192 HH2 -0.01 -0.01 -0.18 -0.04 7.19 6.95 3n31A1 SER 193 H 0.25 0.17 -0.02 -0.55 8.46 8.32 3n31A1 SER 193 HA -0.40 0.10 0.53 -0.75 4.49 3.97 3n31A1 SER 193 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 3n31A1 SER 193 HB3 -0.07 0.04 -0.10 -0.04 3.93 3.77 3n31A1 GLY 194 H 0.02 0.11 -0.23 -0.55 8.43 7.78 3n31A1 GLY 194 HA2 -0.07 0.03 0.44 -0.51 4.01 3.90 3n31A1 GLY 194 HA3 -0.01 0.08 0.27 -0.51 4.01 3.85 3n31A1 LEU 195 H 0.01 0.78 -0.00 -0.55 8.37 8.62 3n31A1 LEU 195 HA -0.14 -0.03 0.41 -0.75 4.35 3.84 3n31A1 LEU 195 HB2 0.13 0.13 0.13 -0.04 1.64 1.99 3n31A1 LEU 195 HB3 0.09 -0.01 -0.10 -0.04 1.64 1.58 3n31A1 LEU 195 HG 0.14 0.05 0.01 -0.04 1.64 1.80 3n31A1 LEU 195 HD13 0.37 -0.01 -0.10 -0.04 0.93 1.15 3n31A1 LEU 195 HD23 0.23 -0.03 -0.07 -0.04 0.89 0.98 3n31A1 SER 196 H -0.29 0.78 0.08 -0.55 8.46 8.48 3n31A1 SER 196 HA -0.25 0.01 0.58 -0.75 4.49 4.08 3n31A1 SER 196 HB2 -0.61 0.14 0.35 -0.04 3.95 3.79 3n31A1 SER 196 HB3 -0.50 0.25 0.12 -0.04 3.93 3.76 3n31A1 LYS 197 H -0.23 0.63 -0.18 -0.55 8.42 8.09 3n31A1 LYS 197 HA -0.16 0.01 0.51 -0.75 4.32 3.93 3n31A1 LYS 197 HB2 -0.15 0.04 0.10 -0.04 1.87 1.82 3n31A1 LYS 197 HB3 -0.16 0.13 0.18 -0.04 1.79 1.90 3n31A1 LYS 197 HG2 -0.12 -0.05 -0.17 -0.04 1.46 1.08 3n31A1 LYS 197 HG3 -0.10 -0.05 0.04 -0.04 1.46 1.31 3n31A1 LYS 197 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.57 3n31A1 LYS 197 HD3 -0.08 -0.00 -0.02 -0.04 1.68 1.54 3n31A1 LYS 197 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3n31A1 LYS 197 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 3n31A1 GLN 198 H -0.33 0.58 0.02 -0.55 8.47 8.19 3n31A1 GLN 198 HA -0.33 -0.06 0.38 -0.75 4.36 3.59 3n31A1 GLN 198 HB2 -1.26 0.05 0.10 -0.04 2.15 0.99 3n31A1 GLN 198 HB3 -1.57 -0.11 0.04 -0.04 2.02 0.34 3n31A1 GLN 198 HG2 -0.28 0.22 0.12 -0.04 2.40 2.41 3n31A1 GLN 198 HG3 -0.29 0.16 0.01 -0.04 2.39 2.23 3n31A1 GLN 198 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 3n31A1 GLN 198 HE22 -0.10 0.06 0.01 -0.04 7.69 7.62 3n31A1 ILE 199 H -0.32 0.75 -0.18 -0.55 8.25 7.95 3n31A1 ILE 199 HA 0.01 -0.05 0.41 -0.75 4.18 3.81 3n31A1 ILE 199 HB -0.06 0.13 0.09 -0.04 1.89 2.01 3n31A1 ILE 199 HG12 0.11 -0.07 -0.05 -0.04 1.49 1.44 3n31A1 ILE 199 HG13 -0.05 -0.05 -0.03 -0.04 1.21 1.04 3n31A1 ILE 199 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.84 3n31A1 ILE 199 HD13 0.05 0.00 -0.16 -0.04 0.88 0.74 3n31A1 GLN 200 H -0.09 0.46 -0.24 -0.55 8.47 8.05 3n31A1 GLN 200 HA 0.03 -0.02 0.46 -0.75 4.36 4.08 3n31A1 GLN 200 HB2 -0.09 0.23 0.27 -0.04 2.15 2.53 3n31A1 GLN 200 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.89 3n31A1 GLN 200 HG2 -0.04 -0.08 0.04 -0.04 2.40 2.28 3n31A1 GLN 200 HG3 -0.05 0.02 0.00 -0.04 2.39 2.33 3n31A1 GLN 200 HE21 -0.17 0.48 0.05 -0.04 6.97 7.28 3n31A1 GLN 200 HE22 -0.15 0.54 0.03 -0.04 7.69 8.07 3n31A1 LEU 201 H -0.08 0.60 0.01 -0.55 8.37 8.36 3n31A1 LEU 201 HA -0.01 0.05 0.43 -0.75 4.35 4.07 3n31A1 LEU 201 HB2 -0.09 0.02 0.15 -0.04 1.64 1.68 3n31A1 LEU 201 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 3n31A1 LEU 201 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 3n31A1 LEU 201 HD13 -0.05 0.04 -0.00 -0.04 0.93 0.87 3n31A1 LEU 201 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 3n31A1 ALA 202 H 0.03 0.55 -0.37 -0.55 8.40 8.06 3n31A1 ALA 202 HA 0.12 0.23 0.17 -0.75 4.34 4.11 3n31A1 ALA 202 HB3 0.17 -0.02 -0.18 -0.04 1.41 1.35 3n31A1 GLN 203 H 0.18 0.44 -0.46 -0.55 8.47 8.08 3n31A1 GLN 203 HA 0.11 -0.12 0.56 -0.75 4.36 4.16 3n31A1 GLN 203 HB2 0.00 0.18 0.20 -0.04 2.15 2.49 3n31A1 GLN 203 HB3 -0.05 -0.08 0.06 -0.04 2.02 1.91 3n31A1 GLN 203 HG2 -0.35 -0.11 0.07 -0.04 2.40 1.96 3n31A1 GLN 203 HG3 0.05 0.17 0.10 -0.04 2.39 2.67 3n31A1 GLN 203 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.86 3n31A1 GLN 203 HE22 -0.03 0.16 0.10 -0.04 7.69 7.88 3n31A1 GLY 204 H 0.05 -0.01 0.24 -0.55 8.43 8.16 3n31A1 GLY 204 HA2 0.02 -0.05 0.42 -0.51 4.01 3.88 3n31A1 GLY 204 HA3 0.02 0.33 1.04 -0.51 4.01 4.88 3n31A1 ASN 205 H 0.08 0.55 -0.21 -0.55 8.53 8.41 3n31A1 ASN 205 HA 0.04 0.15 0.84 -0.75 4.76 5.03 3n31A1 ASN 205 HB2 0.04 0.06 -0.23 -0.04 2.88 2.72 3n31A1 ASN 205 HB3 0.07 0.13 0.02 -0.04 2.79 2.96 3n31A1 ASN 205 HD21 0.04 -0.04 -0.17 -0.04 7.03 6.82 3n31A1 ASN 205 HD22 0.07 0.35 -0.26 -0.04 7.74 7.86 3n31A1 ASN 206 H 0.07 -0.01 0.04 -0.55 8.53 8.08 3n31A1 ASN 206 HA 0.07 -0.02 0.37 -0.75 4.76 4.43 3n31A1 ASN 206 HB2 0.03 0.20 -0.11 -0.04 2.88 2.97 3n31A1 ASN 206 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 3n31A1 ASN 206 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 3n31A1 ASN 206 HD22 0.02 0.06 -0.14 -0.04 7.74 7.64 3n31A1 GLY 207 H 0.19 0.39 0.01 -0.55 8.43 8.48 3n31A1 GLY 207 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 3n31A1 GLY 207 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 3n31A1 VAL 208 H 0.06 0.41 -0.52 -0.55 8.24 7.65 3n31A1 VAL 208 HA -0.02 0.02 0.98 -0.75 4.13 4.36 3n31A1 VAL 208 HB 0.04 0.19 0.10 -0.04 2.12 2.41 3n31A1 VAL 208 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 3n31A1 VAL 208 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 3n31A1 PHE 209 H 0.08 0.76 0.29 -0.55 8.34 8.92 3n31A1 PHE 209 HA -0.02 0.04 0.40 -0.75 4.62 4.29 3n31A1 PHE 209 HB2 -0.02 0.02 -0.06 -0.04 3.15 3.05 3n31A1 PHE 209 HB3 -0.02 0.09 -0.21 -0.04 3.06 2.88 3n31A1 PHE 209 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.03 3n31A1 PHE 209 HE2 -0.05 -0.02 -0.27 -0.04 7.38 7.00 3n31A1 PHE 209 HZ -0.03 0.00 -0.19 -0.04 7.32 7.06 3n31A1 ARG 210 H 0.05 0.11 0.09 -0.55 8.46 8.16 3n31A1 ARG 210 HA 0.04 0.10 0.49 -0.75 4.34 4.21 3n31A1 ARG 210 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.87 3n31A1 ARG 210 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.75 3n31A1 ARG 210 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 3n31A1 ARG 210 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 3n31A1 ARG 210 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 3n31A1 ARG 210 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 3n31A1 THR 211 H 0.03 0.11 -0.12 -0.55 8.28 7.76 3n31A1 THR 211 HA 0.05 0.17 0.62 -0.75 4.39 4.48 3n31A1 THR 211 HB -0.00 -0.07 0.03 -0.04 4.32 4.24 3n31A1 THR 211 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 3n31A1 PRO 212 HA 0.27 0.18 0.68 -0.51 4.44 5.06 3n31A1 PRO 212 HB2 0.05 -0.06 -0.06 -0.04 2.28 2.16 3n31A1 PRO 212 HB3 0.04 0.02 -0.04 -0.04 2.02 2.00 3n31A1 PRO 212 HG2 0.02 -0.00 0.02 -0.04 2.03 2.03 3n31A1 PRO 212 HG3 0.04 0.08 0.00 -0.04 2.03 2.12 3n31A1 PRO 212 HD2 0.04 0.05 0.15 -0.04 3.68 3.88 3n31A1 PRO 212 HD3 0.05 0.21 0.13 -0.04 3.65 4.00 3n31A1 THR 213 H 0.24 0.58 0.33 -0.55 8.28 8.88 3n31A1 THR 213 HA 0.08 0.16 0.86 -0.75 4.39 4.73 3n31A1 THR 213 HB 0.26 -0.07 0.12 -0.04 4.32 4.59 3n31A1 THR 213 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.07 3n31A1 VAL 214 H 0.04 0.21 0.12 -0.55 8.24 8.06 3n31A1 VAL 214 HA 0.01 0.19 0.89 -0.75 4.13 4.46 3n31A1 VAL 214 HB 0.01 -0.01 0.14 -0.04 2.12 2.23 3n31A1 VAL 214 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 3n31A1 VAL 214 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 3n31A1 LEU 215 H -0.01 0.69 0.37 -0.55 8.37 8.88 3n31A1 LEU 215 HA -0.02 0.19 0.80 -0.75 4.35 4.56 3n31A1 LEU 215 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 3n31A1 LEU 215 HB3 -0.07 0.06 -0.05 -0.04 1.64 1.54 3n31A1 LEU 215 HG 0.02 0.01 -0.41 -0.04 1.64 1.22 3n31A1 LEU 215 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3n31A1 LEU 215 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.75 3n31A1 VAL 216 H -0.07 0.16 0.09 -0.55 8.24 7.87 3n31A1 VAL 216 HA -0.04 0.20 0.63 -0.75 4.13 4.16 3n31A1 VAL 216 HB -0.06 -0.01 -0.19 -0.04 2.12 1.82 3n31A1 VAL 216 HG13 -0.04 0.05 -0.39 -0.04 0.97 0.55 3n31A1 VAL 216 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 3n31A1 ASP 217 H -0.05 0.46 -0.02 -0.55 8.40 8.24 3n31A1 ASP 217 HA -0.14 0.19 0.69 -0.75 4.63 4.62 3n31A1 ASP 217 HB2 -0.06 -0.12 0.13 -0.04 2.71 2.62 3n31A1 ASP 217 HB3 -0.06 0.07 -0.02 -0.04 2.70 2.64 3n31A1 SER 218 H -0.08 0.16 0.12 -0.55 8.46 8.11 3n31A1 SER 218 HA 0.01 0.02 0.36 -0.75 4.49 4.13 3n31A1 SER 218 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 3n31A1 SER 218 HB3 0.10 0.08 0.05 -0.04 3.93 4.12 3n31A1 LYS 219 H -0.01 0.06 -0.06 -0.55 8.42 7.86 3n31A1 LYS 219 HA 0.00 0.12 0.43 -0.75 4.32 4.13 3n31A1 LYS 219 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.79 3n31A1 LYS 219 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 3n31A1 LYS 219 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 3n31A1 LYS 219 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 3n31A1 LYS 219 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 3n31A1 LYS 219 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3n31A1 LYS 219 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 3n31A1 LYS 219 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 3n31A1 GLY 220 H -0.02 0.24 -0.60 -0.55 8.43 7.50 3n31A1 GLY 220 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.69 3n31A1 GLY 220 HA3 -0.01 0.20 0.72 -0.51 4.01 4.41 3n31A1 ASN 221 H -0.02 0.03 -0.07 -0.55 8.53 7.92 3n31A1 ASN 221 HA -0.02 0.24 1.00 -0.75 4.76 5.23 3n31A1 ASN 221 HB2 -0.01 -0.02 -0.04 -0.04 2.88 2.76 3n31A1 ASN 221 HB3 -0.02 0.10 0.02 -0.04 2.79 2.85 3n31A1 ASN 221 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 3n31A1 ASN 221 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 3n31A1 ARG 222 H -0.02 0.10 0.16 -0.55 8.46 8.15 3n31A1 ARG 222 HA -0.02 0.24 0.51 -0.75 4.34 4.32 3n31A1 ARG 222 HB2 -0.01 0.03 0.07 -0.04 1.90 1.94 3n31A1 ARG 222 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 3n31A1 ARG 222 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.41 3n31A1 ARG 222 HG3 -0.01 0.07 -0.54 -0.04 1.67 1.15 3n31A1 ARG 222 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 3n31A1 ARG 222 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 3n31A1 VAL 223 H -0.02 0.64 0.39 -0.55 8.24 8.71 3n31A1 VAL 223 HA -0.02 0.08 0.67 -0.75 4.13 4.11 3n31A1 VAL 223 HB -0.03 0.09 -0.22 -0.04 2.12 1.91 3n31A1 VAL 223 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.64 3n31A1 VAL 223 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 3n31A1 GLN 224 H -0.02 0.19 0.15 -0.55 8.47 8.23 3n31A1 GLN 224 HA -0.00 0.26 1.04 -0.75 4.36 4.90 3n31A1 GLN 224 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.07 3n31A1 GLN 224 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 3n31A1 GLN 224 HG2 0.00 0.03 -0.17 -0.04 2.40 2.22 3n31A1 GLN 224 HG3 0.01 0.02 -0.12 -0.04 2.39 2.27 3n31A1 GLN 224 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 3n31A1 GLN 224 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 3n31A1 ILE 225 H 0.02 0.83 0.32 -0.55 8.25 8.87 3n31A1 ILE 225 HA -0.11 0.04 0.82 -0.75 4.18 4.17 3n31A1 ILE 225 HB 0.14 -0.02 0.20 -0.04 1.89 2.17 3n31A1 ILE 225 HG12 0.02 0.23 -0.04 -0.04 1.49 1.66 3n31A1 ILE 225 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.14 3n31A1 ILE 225 HG23 -0.15 -0.01 -0.02 -0.04 0.93 0.70 3n31A1 ILE 225 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.57 3n31A1 THR 226 H -0.32 0.03 0.24 -0.55 8.28 7.67 3n31A1 THR 226 HA -0.22 0.24 1.02 -0.75 4.39 4.68 3n31A1 THR 226 HB -0.10 0.08 0.08 -0.04 4.32 4.34 3n31A1 THR 226 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 3n31A1 ASN 227 H -0.64 0.04 0.26 -0.55 8.53 7.64 3n31A1 ASN 227 HA -0.46 0.24 0.77 -0.75 4.76 4.55 3n31A1 ASN 227 HB2 -0.17 -0.10 0.24 -0.04 2.88 2.81 3n31A1 ASN 227 HB3 -0.16 0.16 0.15 -0.04 2.79 2.90 3n31A1 ASN 227 HD21 -0.12 0.05 -0.03 -0.04 7.03 6.90 3n31A1 ASN 227 HD22 -0.14 -0.22 -0.03 -0.04 7.74 7.31 3n31A1 VAL 228 H -0.21 0.49 0.29 -0.55 8.24 8.25 3n31A1 VAL 228 HA -0.14 0.12 0.41 -0.75 4.13 3.77 3n31A1 VAL 228 HB -0.48 0.09 0.12 -0.04 2.12 1.80 3n31A1 VAL 228 HG13 -0.75 0.03 -0.03 -0.04 0.97 0.18 3n31A1 VAL 228 HG23 -0.39 0.02 -0.01 -0.04 0.95 0.52 3n31A1 THR 229 H -0.15 0.02 -0.21 -0.55 8.28 7.39 3n31A1 THR 229 HA -0.06 0.20 0.54 -0.75 4.39 4.31 3n31A1 THR 229 HB -0.04 0.02 0.07 -0.04 4.32 4.33 3n31A1 THR 229 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 3n31A1 SER 230 H -0.14 0.15 -0.27 -0.55 8.46 7.65 3n31A1 SER 230 HA -0.06 0.04 0.50 -0.75 4.49 4.21 3n31A1 SER 230 HB2 -0.14 -0.03 0.17 -0.04 3.95 3.91 3n31A1 SER 230 HB3 -0.13 0.23 0.15 -0.04 3.93 4.13 3n31A1 ASN 231 H -0.02 0.15 0.20 -0.55 8.53 8.31 3n31A1 ASN 231 HA 0.01 0.16 0.41 -0.75 4.76 4.59 3n31A1 ASN 231 HB2 -0.01 -0.05 0.18 -0.04 2.88 2.96 3n31A1 ASN 231 HB3 0.02 0.02 -0.03 -0.04 2.79 2.75 3n31A1 ASN 231 HD21 -0.00 0.06 0.05 -0.04 7.03 7.09 3n31A1 ASN 231 HD22 -0.01 -0.05 0.13 -0.04 7.74 7.77 3n31A1 VAL 232 H 0.01 0.08 -0.15 -0.55 8.24 7.63 3n31A1 VAL 232 HA 0.08 -0.01 0.35 -0.75 4.13 3.80 3n31A1 VAL 232 HB 0.02 -0.03 0.05 -0.04 2.12 2.13 3n31A1 VAL 232 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 3n31A1 VAL 232 HG23 0.19 0.03 -0.04 -0.04 0.95 1.08 3n31A1 VAL 233 H 0.04 0.17 -0.48 -0.55 8.24 7.42 3n31A1 VAL 233 HA 0.10 0.12 0.70 -0.75 4.13 4.30 3n31A1 VAL 233 HB -0.01 0.15 0.07 -0.04 2.12 2.28 3n31A1 VAL 233 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 3n31A1 VAL 233 HG23 0.16 -0.05 -0.08 -0.04 0.95 0.94 3n31A1 THR 234 H 0.02 0.25 0.02 -0.55 8.28 8.03 3n31A1 THR 234 HA 0.03 0.14 0.27 -0.75 4.39 4.08 3n31A1 THR 234 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 3n31A1 THR 234 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 3n31A1 SER 235 H 0.05 0.46 -0.01 -0.55 8.46 8.42 3n31A1 SER 235 HA 0.04 0.25 0.85 -0.75 4.49 4.89 3n31A1 SER 235 HB2 0.05 -0.09 0.02 -0.04 3.95 3.88 3n31A1 SER 235 HB3 0.05 -0.03 0.00 -0.04 3.93 3.91 3n31A1 ASN 236 H 0.09 0.19 0.01 -0.55 8.53 8.28 3n31A1 ASN 236 HA 0.14 0.06 0.49 -0.75 4.76 4.70 3n31A1 ASN 236 HB2 0.12 -0.09 -0.01 -0.04 2.88 2.85 3n31A1 ASN 236 HB3 0.18 0.15 0.29 -0.04 2.79 3.38 3n31A1 ASN 236 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 3n31A1 ASN 236 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 3n31A1 ILE 237 H 0.18 0.59 0.28 -0.55 8.25 8.75 3n31A1 ILE 237 HA -0.03 0.15 0.78 -0.75 4.18 4.33 3n31A1 ILE 237 HB 0.23 -0.13 0.15 -0.04 1.89 2.10 3n31A1 ILE 237 HG12 0.05 0.05 0.01 -0.04 1.49 1.56 3n31A1 ILE 237 HG13 -0.29 0.08 0.21 -0.04 1.21 1.17 3n31A1 ILE 237 HG23 0.08 0.03 -0.04 -0.04 0.93 0.96 3n31A1 ILE 237 HD13 0.12 -0.04 -0.01 -0.04 0.88 0.90 3n31A1 GLN 238 H -0.12 0.43 0.32 -0.55 8.47 8.56 3n31A1 GLN 238 HA -0.01 0.20 0.79 -0.75 4.36 4.58 3n31A1 GLN 238 HB2 -0.08 0.27 0.03 -0.04 2.15 2.33 3n31A1 GLN 238 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 3n31A1 GLN 238 HG2 0.00 -0.03 -0.24 -0.04 2.40 2.10 3n31A1 GLN 238 HG3 -0.03 -0.04 -0.10 -0.04 2.39 2.19 3n31A1 GLN 238 HE21 0.03 0.00 -0.10 -0.04 6.97 6.85 3n31A1 GLN 238 HE22 0.05 -0.00 -0.26 -0.04 7.69 7.44 3n31A1 LEU 239 H 0.03 0.14 0.17 -0.55 8.37 8.17 3n31A1 LEU 239 HA 0.02 0.31 0.76 -0.75 4.35 4.68 3n31A1 LEU 239 HB2 0.15 -0.11 -0.05 -0.04 1.64 1.58 3n31A1 LEU 239 HB3 0.18 0.01 -0.11 -0.04 1.64 1.68 3n31A1 LEU 239 HG -0.06 -0.02 -0.53 -0.04 1.64 0.99 3n31A1 LEU 239 HD13 -0.10 -0.04 -0.27 -0.04 0.93 0.48 3n31A1 LEU 239 HD23 -0.04 0.06 0.01 -0.04 0.89 0.89 3n31A1 LEU 240 H 0.03 0.55 0.24 -0.55 8.37 8.65 3n31A1 LEU 240 HA -0.18 0.12 1.08 -0.75 4.35 4.62 3n31A1 LEU 240 HB2 -0.06 -0.09 0.11 -0.04 1.64 1.56 3n31A1 LEU 240 HB3 -0.14 0.07 -0.01 -0.04 1.64 1.51 3n31A1 LEU 240 HG -0.01 0.07 -0.33 -0.04 1.64 1.34 3n31A1 LEU 240 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 3n31A1 LEU 240 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.72 3n31A1 LEU 241 H -0.97 0.12 0.11 -0.55 8.37 7.09 3n31A1 LEU 241 HA -0.26 0.17 0.60 -0.75 4.35 4.11 3n31A1 LEU 241 HB2 -1.91 -0.01 0.07 -0.04 1.64 -0.25 3n31A1 LEU 241 HB3 -0.80 -0.06 0.06 -0.04 1.64 0.80 3n31A1 LEU 241 HG -0.24 0.11 -0.28 -0.04 1.64 1.19 3n31A1 LEU 241 HD13 -0.00 0.02 0.11 -0.04 0.93 1.01 3n31A1 LEU 241 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 3n31A1 ASN 242 H -0.10 0.27 0.16 -0.55 8.53 8.30 3n31A1 ASN 242 HA -0.10 0.05 0.35 -0.75 4.76 4.31 3n31A1 ASN 242 HB2 -0.04 0.62 0.04 -0.04 2.88 3.45 3n31A1 ASN 242 HB3 -0.06 -0.11 0.03 -0.04 2.79 2.61 3n31A1 ASN 242 HD21 -0.03 -0.11 0.02 -0.04 7.03 6.86 3n31A1 ASN 242 HD22 -0.02 0.56 0.06 -0.04 7.74 8.30 3n31A1 THR 243 H -0.09 0.18 0.14 -0.55 8.28 7.97 3n31A1 THR 243 HA -0.11 0.11 0.20 -0.75 4.39 3.84 3n31A1 THR 243 HB -0.07 -0.02 0.08 -0.04 4.32 4.27 3n31A1 THR 243 HG23 -0.10 0.02 0.07 -0.04 1.22 1.18 3n31A1 LYS 244 H -0.06 0.06 -0.36 -0.55 8.42 7.50 3n31A1 LYS 244 HA -0.04 0.06 0.48 -0.75 4.32 4.07 3n31A1 LYS 244 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 3n31A1 LYS 244 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 3n31A1 LYS 244 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 3n31A1 LYS 244 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 3n31A1 LYS 244 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 3n31A1 LYS 244 HD3 -0.03 0.01 0.03 -0.04 1.68 1.66 3n31A1 LYS 244 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 3n31A1 LYS 244 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 3n31A1 ASN 245 H -0.06 0.48 -0.35 -0.55 8.53 8.05 3n31A1 ASN 245 HA -0.04 0.17 0.90 -0.75 4.76 5.04 3n31A1 ASN 245 HB2 -0.06 0.09 0.07 -0.04 2.88 2.94 3n31A1 ASN 245 HB3 -0.03 -0.08 0.18 -0.04 2.79 2.81 3n31A1 ASN 245 HD21 -0.02 0.30 0.10 -0.04 7.03 7.37 3n31A1 ASN 245 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 3n31A1 ILE 246 H -0.06 0.44 -0.42 -0.55 8.25 7.66 3n31A1 ILE 246 HA -0.05 0.17 0.69 -0.75 4.18 4.24 3n31A1 ILE 246 HB -0.09 0.07 0.05 -0.04 1.89 1.88 3n31A1 ILE 246 HG12 -0.15 -0.02 -0.24 -0.04 1.49 1.04 3n31A1 ILE 246 HG13 -0.13 0.13 -0.46 -0.04 1.21 0.70 3n31A1 ILE 246 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.77 3n31A1 ILE 246 HD13 -0.21 0.02 -0.18 -0.04 0.88 0.48