============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 95.580 37.999 36.223 -99.200 -91.000 PHE 55 1.000 81.325 39.744 24.919 -99.200 -91.000 PHE 65 1.000 68.440 34.193 36.247 -99.200 -91.000 TYR 67 0.840 64.415 34.072 31.368 -99.200 -91.000 TYR 85 0.840 69.734 48.229 15.375 -99.200 -91.000 PHE 92 1.000 71.786 32.549 26.258 -99.200 -91.000 HIS 100 0.900 69.888 19.826 37.940 -99.200 -91.000 PHE 120 1.000 73.749 29.654 32.010 -99.200 -91.000 HIS 121 0.900 72.487 36.136 32.783 -99.200 -91.000 PHE 124 1.000 77.889 27.990 37.452 -99.200 -91.000 HIS 128 0.900 71.276 20.924 45.278 -99.200 -91.000 PHE 142 1.000 75.948 29.098 27.090 -99.200 -91.000 PHE 197 1.000 89.193 41.734 37.154 -99.200 -91.000 HIS 198 0.900 80.533 41.634 35.535 -99.200 -91.000 PHE 211 1.000 66.482 77.260 40.474 -99.200 -91.000 TYR 218 0.840 65.917 65.978 43.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwpJ1 GLY 25 HA2 -0.03 -0.03 0.11 -0.51 4.01 3.55 3iwpJ1 GLY 25 HA3 -0.07 -0.06 0.18 -0.51 4.01 3.55 3iwpJ1 PHE 26 H 0.03 0.13 0.07 -0.55 8.34 8.02 3iwpJ1 PHE 26 HA 0.06 0.24 0.71 -0.75 4.62 4.87 3iwpJ1 PHE 26 HB2 0.07 -0.04 0.08 -0.04 3.15 3.22 3iwpJ1 PHE 26 HB3 0.17 -0.09 -0.07 -0.04 3.06 3.03 3iwpJ1 PHE 26 HD2 0.06 0.19 0.07 -0.04 7.28 7.56 3iwpJ1 PHE 26 HE2 0.02 0.24 0.09 -0.04 7.38 7.68 3iwpJ1 PHE 26 HZ 0.00 -0.08 -0.02 -0.04 7.32 7.18 3iwpJ1 LEU 27 H 0.22 0.61 0.31 -0.55 8.37 8.97 3iwpJ1 LEU 27 HA 0.00 0.18 1.01 -0.75 4.35 4.79 3iwpJ1 LEU 27 HB2 0.02 0.13 -0.12 -0.04 1.64 1.63 3iwpJ1 LEU 27 HB3 -0.03 -0.13 0.03 -0.04 1.64 1.47 3iwpJ1 LEU 27 HG -0.05 0.03 -0.02 -0.04 1.64 1.56 3iwpJ1 LEU 27 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 3iwpJ1 LEU 27 HD23 -0.14 -0.02 -0.35 -0.04 0.89 0.34 3iwpJ1 MET 28 H -0.16 0.20 0.19 -0.55 8.47 8.15 3iwpJ1 MET 28 HA -1.10 0.23 0.97 -0.75 4.52 3.87 3iwpJ1 MET 28 HB2 -0.33 0.05 -0.08 -0.04 2.15 1.76 3iwpJ1 MET 28 HB3 -0.19 -0.02 0.16 -0.04 2.03 1.95 3iwpJ1 MET 28 HG2 -0.26 -0.06 -0.39 -0.04 2.63 1.88 3iwpJ1 MET 28 HG3 -0.71 0.04 -0.10 -0.04 2.56 1.75 3iwpJ1 MET 28 HE3 0.12 -0.03 -0.11 -0.04 2.10 2.04 3iwpJ1 GLU 29 H -0.47 0.85 0.40 -0.55 8.60 8.83 3iwpJ1 GLU 29 HA -0.17 0.29 0.93 -0.75 4.29 4.59 3iwpJ1 GLU 29 HB2 -0.14 0.03 -0.17 -0.04 2.09 1.76 3iwpJ1 GLU 29 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 3iwpJ1 GLU 29 HG2 0.07 -0.03 -0.31 -0.04 2.34 2.03 3iwpJ1 GLU 29 HG3 -0.14 0.04 -0.29 -0.04 2.34 1.92 3iwpJ1 VAL 30 H -0.09 0.46 0.23 -0.55 8.24 8.28 3iwpJ1 VAL 30 HA -0.26 0.34 0.94 -0.75 4.13 4.40 3iwpJ1 VAL 30 HB -0.07 0.03 0.04 -0.04 2.12 2.09 3iwpJ1 VAL 30 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 3iwpJ1 VAL 30 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.52 3iwpJ1 CYS 31 H -0.16 0.37 0.27 -0.55 8.50 8.44 3iwpJ1 CYS 31 HA 0.08 0.20 0.86 -0.75 4.58 4.97 3iwpJ1 CYS 31 HB2 0.07 0.02 0.12 -0.04 2.97 3.14 3iwpJ1 CYS 31 HB3 0.05 -0.05 -0.10 -0.04 2.97 2.84 3iwpJ1 VAL 32 H 0.04 0.77 0.42 -0.55 8.24 8.92 3iwpJ1 VAL 32 HA 0.01 0.06 0.75 -0.75 4.13 4.20 3iwpJ1 VAL 32 HB 0.01 -0.21 -0.00 -0.04 2.12 1.87 3iwpJ1 VAL 32 HG13 -0.00 0.03 -0.39 -0.04 0.97 0.56 3iwpJ1 VAL 32 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 3iwpJ1 ASP 33 H 0.01 0.08 0.15 -0.55 8.40 8.09 3iwpJ1 ASP 33 HA 0.02 0.25 0.89 -0.75 4.63 5.04 3iwpJ1 ASP 33 HB2 0.01 -0.10 0.28 -0.04 2.71 2.86 3iwpJ1 ASP 33 HB3 0.02 0.21 0.08 -0.04 2.70 2.97 3iwpJ1 SER 34 H 0.01 0.27 0.02 -0.55 8.46 8.21 3iwpJ1 SER 34 HA 0.01 0.19 0.60 -0.75 4.49 4.54 3iwpJ1 SER 34 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 3iwpJ1 SER 34 HB3 0.01 0.17 -0.19 -0.04 3.93 3.88 3iwpJ1 VAL 35 H 0.01 0.19 0.16 -0.55 8.24 8.05 3iwpJ1 VAL 35 HA 0.01 0.21 0.56 -0.75 4.13 4.15 3iwpJ1 VAL 35 HB 0.01 0.17 -0.02 -0.04 2.12 2.24 3iwpJ1 VAL 35 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 3iwpJ1 VAL 35 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 3iwpJ1 GLU 36 H 0.01 0.07 0.04 -0.55 8.60 8.17 3iwpJ1 GLU 36 HA 0.01 0.15 0.44 -0.75 4.29 4.13 3iwpJ1 GLU 36 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 3iwpJ1 GLU 36 HB3 0.01 -0.15 0.10 -0.04 1.99 1.91 3iwpJ1 GLU 36 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 3iwpJ1 GLU 36 HG3 0.01 0.04 -0.30 -0.04 2.34 2.05 3iwpJ1 SER 37 H 0.01 -0.01 -0.29 -0.55 8.46 7.62 3iwpJ1 SER 37 HA 0.00 0.13 0.36 -0.75 4.49 4.23 3iwpJ1 SER 37 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 3iwpJ1 SER 37 HB3 0.00 0.10 0.08 -0.04 3.93 4.06 3iwpJ1 ALA 38 H 0.01 0.31 -0.28 -0.55 8.40 7.89 3iwpJ1 ALA 38 HA 0.01 0.00 0.38 -0.75 4.34 3.98 3iwpJ1 ALA 38 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 3iwpJ1 VAL 39 H 0.01 0.81 -0.01 -0.55 8.24 8.50 3iwpJ1 VAL 39 HA 0.01 0.09 0.40 -0.75 4.13 3.87 3iwpJ1 VAL 39 HB 0.01 0.03 0.17 -0.04 2.12 2.28 3iwpJ1 VAL 39 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3iwpJ1 VAL 39 HG23 0.01 0.10 0.02 -0.04 0.95 1.04 3iwpJ1 ASN 40 H 0.00 0.54 -0.09 -0.55 8.53 8.43 3iwpJ1 ASN 40 HA 0.00 -0.01 0.43 -0.75 4.76 4.43 3iwpJ1 ASN 40 HB2 0.00 0.09 0.12 -0.04 2.88 3.05 3iwpJ1 ASN 40 HB3 -0.00 -0.10 -0.16 -0.04 2.79 2.48 3iwpJ1 ASN 40 HD21 0.00 -0.11 -0.08 -0.04 7.03 6.80 3iwpJ1 ASN 40 HD22 0.00 -0.07 -0.25 -0.04 7.74 7.38 3iwpJ1 ALA 41 H -0.00 0.65 -0.14 -0.55 8.40 8.36 3iwpJ1 ALA 41 HA -0.01 -0.07 0.24 -0.75 4.34 3.75 3iwpJ1 ALA 41 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3iwpJ1 GLU 42 H -0.00 0.55 -0.12 -0.55 8.60 8.47 3iwpJ1 GLU 42 HA -0.01 0.15 0.39 -0.75 4.29 4.07 3iwpJ1 GLU 42 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 3iwpJ1 GLU 42 HB3 0.00 0.09 0.14 -0.04 1.99 2.18 3iwpJ1 GLU 42 HG2 0.00 0.02 -0.11 -0.04 2.34 2.21 3iwpJ1 GLU 42 HG3 0.00 0.08 0.05 -0.04 2.34 2.43 3iwpJ1 ARG 43 H 0.00 0.55 -0.09 -0.55 8.46 8.37 3iwpJ1 ARG 43 HA 0.00 0.04 0.46 -0.75 4.34 4.08 3iwpJ1 ARG 43 HB2 0.00 0.09 0.14 -0.04 1.90 2.10 3iwpJ1 ARG 43 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 3iwpJ1 ARG 43 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 3iwpJ1 ARG 43 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 3iwpJ1 ARG 43 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3iwpJ1 ARG 43 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3iwpJ1 GLY 44 H -0.00 0.53 -0.24 -0.55 8.43 8.18 3iwpJ1 GLY 44 HA2 0.00 0.05 0.58 -0.51 4.01 4.13 3iwpJ1 GLY 44 HA3 0.00 -0.12 0.28 -0.51 4.01 3.66 3iwpJ1 GLY 45 H -0.00 0.31 -0.42 -0.55 8.43 7.77 3iwpJ1 GLY 45 HA2 0.00 0.08 0.21 -0.51 4.01 3.80 3iwpJ1 GLY 45 HA3 0.01 0.07 0.63 -0.51 4.01 4.21 3iwpJ1 ALA 46 H -0.02 0.49 0.06 -0.55 8.40 8.39 3iwpJ1 ALA 46 HA -0.06 -0.01 0.47 -0.75 4.34 3.98 3iwpJ1 ALA 46 HB3 -0.05 -0.02 -0.12 -0.04 1.41 1.18 3iwpJ1 ASP 47 H -0.09 0.27 0.33 -0.55 8.40 8.36 3iwpJ1 ASP 47 HA -0.03 0.17 0.68 -0.75 4.63 4.70 3iwpJ1 ASP 47 HB2 -0.09 -0.04 0.09 -0.04 2.71 2.64 3iwpJ1 ASP 47 HB3 -0.04 0.01 0.10 -0.04 2.70 2.74 3iwpJ1 ARG 48 H -0.10 0.26 0.10 -0.55 8.46 8.17 3iwpJ1 ARG 48 HA -0.07 0.25 0.73 -0.75 4.34 4.50 3iwpJ1 ARG 48 HB2 -0.18 0.03 -0.35 -0.04 1.90 1.36 3iwpJ1 ARG 48 HB3 -0.21 -0.11 -0.13 -0.04 1.80 1.31 3iwpJ1 ARG 48 HG2 -0.36 0.07 -0.15 -0.04 1.67 1.19 3iwpJ1 ARG 48 HG3 -0.39 0.06 -0.09 -0.04 1.67 1.20 3iwpJ1 ARG 48 HD2 -0.51 -0.11 -0.29 -0.04 3.22 2.27 3iwpJ1 ARG 48 HD3 -1.74 -0.01 -0.23 -0.04 3.22 1.20 3iwpJ1 ILE 49 H -0.03 0.73 0.23 -0.55 8.25 8.63 3iwpJ1 ILE 49 HA -0.03 0.15 0.98 -0.75 4.18 4.53 3iwpJ1 ILE 49 HB 0.02 0.20 -0.01 -0.04 1.89 2.05 3iwpJ1 ILE 49 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.36 3iwpJ1 ILE 49 HG13 -0.02 0.01 -0.33 -0.04 1.21 0.84 3iwpJ1 ILE 49 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.64 3iwpJ1 ILE 49 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 3iwpJ1 GLU 50 H 0.03 0.66 0.32 -0.55 8.60 9.06 3iwpJ1 GLU 50 HA 0.12 0.32 0.93 -0.75 4.29 4.91 3iwpJ1 GLU 50 HB2 0.07 -0.01 -0.16 -0.04 2.09 1.95 3iwpJ1 GLU 50 HB3 0.12 -0.10 0.02 -0.04 1.99 1.98 3iwpJ1 GLU 50 HG2 0.11 0.03 -0.32 -0.04 2.34 2.11 3iwpJ1 GLU 50 HG3 0.14 0.03 -0.21 -0.04 2.34 2.25 3iwpJ1 LEU 51 H 0.10 0.75 0.21 -0.55 8.37 8.89 3iwpJ1 LEU 51 HA 0.05 0.20 0.86 -0.75 4.35 4.70 3iwpJ1 LEU 51 HB2 0.07 0.11 0.06 -0.04 1.64 1.84 3iwpJ1 LEU 51 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 3iwpJ1 LEU 51 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 3iwpJ1 LEU 51 HD13 0.03 0.01 -0.22 -0.04 0.93 0.70 3iwpJ1 LEU 51 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3iwpJ1 CYS 52 H 0.05 0.68 0.22 -0.55 8.50 8.89 3iwpJ1 CYS 52 HA 0.05 0.23 0.77 -0.75 4.58 4.87 3iwpJ1 CYS 52 HB2 0.05 -0.10 -0.06 -0.04 2.97 2.82 3iwpJ1 CYS 52 HB3 0.05 0.07 -0.08 -0.04 2.97 2.97 3iwpJ1 SER 53 H 0.03 0.49 0.08 -0.55 8.46 8.52 3iwpJ1 SER 53 HA 0.02 0.06 0.76 -0.75 4.49 4.57 3iwpJ1 SER 53 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 3iwpJ1 SER 53 HB3 0.02 0.24 -0.38 -0.04 3.93 3.77 3iwpJ1 GLY 54 H 0.01 0.15 0.11 -0.55 8.43 8.15 3iwpJ1 GLY 54 HA2 0.01 0.03 0.31 -0.51 4.01 3.84 3iwpJ1 GLY 54 HA3 0.01 0.11 0.23 -0.51 4.01 3.84 3iwpJ1 LEU 55 H 0.01 0.12 -0.15 -0.55 8.37 7.80 3iwpJ1 LEU 55 HA 0.02 0.14 0.07 -0.75 4.35 3.83 3iwpJ1 LEU 55 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.56 3iwpJ1 LEU 55 HB3 0.02 0.06 -0.11 -0.04 1.64 1.57 3iwpJ1 LEU 55 HG 0.02 0.12 -0.24 -0.04 1.64 1.51 3iwpJ1 LEU 55 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 3iwpJ1 LEU 55 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 3iwpJ1 SER 56 H 0.01 0.01 -0.35 -0.55 8.46 7.59 3iwpJ1 SER 56 HA 0.01 0.10 0.39 -0.75 4.49 4.23 3iwpJ1 SER 56 HB2 -0.00 0.01 -0.07 -0.04 3.95 3.85 3iwpJ1 SER 56 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 3iwpJ1 GLU 57 H 0.01 0.34 -0.30 -0.55 8.60 8.10 3iwpJ1 GLU 57 HA -0.00 0.21 0.72 -0.75 4.29 4.46 3iwpJ1 GLU 57 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 3iwpJ1 GLU 57 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3iwpJ1 GLU 57 HG2 0.00 0.17 0.02 -0.04 2.34 2.48 3iwpJ1 GLU 57 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3iwpJ1 GLY 58 H 0.01 0.37 -0.54 -0.55 8.43 7.73 3iwpJ1 GLY 58 HA2 0.02 0.00 0.24 -0.51 4.01 3.76 3iwpJ1 GLY 58 HA3 0.01 0.13 0.45 -0.51 4.01 4.10 3iwpJ1 GLY 59 H 0.01 0.09 -0.57 -0.55 8.43 7.41 3iwpJ1 GLY 59 HA2 0.03 0.03 0.01 -0.51 4.01 3.57 3iwpJ1 GLY 59 HA3 0.02 0.13 0.66 -0.51 4.01 4.31 3iwpJ1 THR 60 H 0.03 0.93 0.12 -0.55 8.28 8.81 3iwpJ1 THR 60 HA 0.04 0.26 0.72 -0.75 4.39 4.66 3iwpJ1 THR 60 HB 0.02 -0.15 -0.32 -0.04 4.32 3.82 3iwpJ1 THR 60 HG23 0.01 0.09 -0.09 -0.04 1.22 1.20 3iwpJ1 THR 61 H 0.03 0.35 0.11 -0.55 8.28 8.23 3iwpJ1 THR 61 HA 0.04 0.49 0.60 -0.75 4.39 4.76 3iwpJ1 THR 61 HB 0.01 -0.08 0.07 -0.04 4.32 4.27 3iwpJ1 THR 61 HG23 0.02 0.12 0.03 -0.04 1.22 1.34 3iwpJ1 PRO 62 HA 0.01 -0.01 0.48 -0.51 4.44 4.42 3iwpJ1 PRO 62 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 3iwpJ1 PRO 62 HB3 0.02 -0.06 -0.09 -0.04 2.02 1.86 3iwpJ1 PRO 62 HG2 0.03 0.02 -0.09 -0.04 2.03 1.95 3iwpJ1 PRO 62 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 3iwpJ1 PRO 62 HD2 0.04 0.19 0.27 -0.04 3.68 4.14 3iwpJ1 PRO 62 HD3 0.05 0.25 0.39 -0.04 3.65 4.30 3iwpJ1 SER 63 H -0.01 0.05 0.16 -0.55 8.46 8.12 3iwpJ1 SER 63 HA -0.03 0.16 0.59 -0.75 4.49 4.45 3iwpJ1 SER 63 HB2 -0.03 0.05 0.14 -0.04 3.95 4.06 3iwpJ1 SER 63 HB3 -0.02 0.08 0.17 -0.04 3.93 4.12 3iwpJ1 MET 64 H -0.07 0.22 0.16 -0.55 8.47 8.23 3iwpJ1 MET 64 HA -0.08 0.13 0.38 -0.75 4.52 4.20 3iwpJ1 MET 64 HB2 -0.25 -0.05 0.09 -0.04 2.15 1.90 3iwpJ1 MET 64 HB3 -0.52 0.09 0.03 -0.04 2.03 1.60 3iwpJ1 MET 64 HG2 -0.05 -0.01 0.05 -0.04 2.63 2.58 3iwpJ1 MET 64 HG3 -0.06 0.04 -0.02 -0.04 2.56 2.49 3iwpJ1 MET 64 HE3 0.01 -0.00 -0.15 -0.04 2.10 1.92 3iwpJ1 GLY 65 H -0.10 0.03 -0.27 -0.55 8.43 7.54 3iwpJ1 GLY 65 HA2 -0.10 0.13 0.43 -0.51 4.01 3.96 3iwpJ1 GLY 65 HA3 -0.06 0.02 0.24 -0.51 4.01 3.70 3iwpJ1 VAL 66 H -0.03 0.11 -0.18 -0.55 8.24 7.59 3iwpJ1 VAL 66 HA -0.01 -0.01 0.26 -0.75 4.13 3.61 3iwpJ1 VAL 66 HB -0.00 0.12 -0.02 -0.04 2.12 2.18 3iwpJ1 VAL 66 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 3iwpJ1 VAL 66 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.96 3iwpJ1 LEU 67 H -0.02 0.30 -0.32 -0.55 8.37 7.79 3iwpJ1 LEU 67 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 3iwpJ1 LEU 67 HB2 0.00 -0.06 0.06 -0.04 1.64 1.59 3iwpJ1 LEU 67 HB3 0.01 0.15 0.12 -0.04 1.64 1.88 3iwpJ1 LEU 67 HG 0.04 -0.08 -0.06 -0.04 1.64 1.51 3iwpJ1 LEU 67 HD13 0.09 0.02 -0.07 -0.04 0.93 0.94 3iwpJ1 LEU 67 HD23 0.06 0.02 -0.16 -0.04 0.89 0.77 3iwpJ1 GLN 68 H -0.03 0.50 -0.05 -0.55 8.47 8.35 3iwpJ1 GLN 68 HA 0.05 0.16 0.32 -0.75 4.36 4.14 3iwpJ1 GLN 68 HB2 -0.03 0.06 0.20 -0.04 2.15 2.35 3iwpJ1 GLN 68 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.96 3iwpJ1 GLN 68 HG2 0.15 0.09 0.10 -0.04 2.40 2.70 3iwpJ1 GLN 68 HG3 -0.09 0.08 0.11 -0.04 2.39 2.45 3iwpJ1 GLN 68 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 3iwpJ1 GLN 68 HE22 -0.06 -0.00 0.03 -0.04 7.69 7.62 3iwpJ1 VAL 69 H -0.00 0.34 -0.14 -0.55 8.24 7.88 3iwpJ1 VAL 69 HA 0.01 0.06 0.44 -0.75 4.13 3.89 3iwpJ1 VAL 69 HB 0.00 0.01 0.08 -0.04 2.12 2.17 3iwpJ1 VAL 69 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 3iwpJ1 VAL 69 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 3iwpJ1 VAL 70 H 0.01 0.55 -0.13 -0.55 8.24 8.13 3iwpJ1 VAL 70 HA 0.02 -0.10 0.34 -0.75 4.13 3.64 3iwpJ1 VAL 70 HB 0.03 0.21 0.14 -0.04 2.12 2.46 3iwpJ1 VAL 70 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3iwpJ1 VAL 70 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 3iwpJ1 LYS 71 H 0.03 0.57 -0.09 -0.55 8.42 8.37 3iwpJ1 LYS 71 HA 0.03 0.11 0.45 -0.75 4.32 4.16 3iwpJ1 LYS 71 HB2 0.04 0.09 0.08 -0.04 1.87 2.05 3iwpJ1 LYS 71 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 3iwpJ1 LYS 71 HG2 0.05 -0.08 -0.06 -0.04 1.46 1.33 3iwpJ1 LYS 71 HG3 0.05 0.09 0.01 -0.04 1.46 1.57 3iwpJ1 LYS 71 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 3iwpJ1 LYS 71 HD3 0.05 -0.08 -0.04 -0.04 1.68 1.57 3iwpJ1 LYS 71 HE2 0.04 0.25 0.09 -0.04 2.99 3.32 3iwpJ1 LYS 71 HE3 0.03 -0.04 0.05 -0.04 2.99 3.00 3iwpJ1 GLN 72 H 0.02 0.24 -0.42 -0.55 8.47 7.76 3iwpJ1 GLN 72 HA 0.02 0.07 0.53 -0.75 4.36 4.23 3iwpJ1 GLN 72 HB2 0.02 0.10 0.23 -0.04 2.15 2.45 3iwpJ1 GLN 72 HB3 0.02 -0.10 0.04 -0.04 2.02 1.93 3iwpJ1 GLN 72 HG2 0.02 -0.02 0.04 -0.04 2.40 2.39 3iwpJ1 GLN 72 HG3 0.03 0.22 0.05 -0.04 2.39 2.65 3iwpJ1 GLN 72 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 3iwpJ1 GLN 72 HE22 0.03 0.04 -0.01 -0.04 7.69 7.70 3iwpJ1 SER 73 H 0.02 0.34 -0.25 -0.55 8.46 8.02 3iwpJ1 SER 73 HA 0.01 0.19 0.86 -0.75 4.49 4.80 3iwpJ1 SER 73 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 3iwpJ1 SER 73 HB3 0.01 -0.05 0.00 -0.04 3.93 3.85 3iwpJ1 VAL 74 H 0.02 0.42 -0.25 -0.55 8.24 7.88 3iwpJ1 VAL 74 HA 0.01 -0.01 0.72 -0.75 4.13 4.09 3iwpJ1 VAL 74 HB 0.02 0.20 -0.08 -0.04 2.12 2.22 3iwpJ1 VAL 74 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.66 3iwpJ1 VAL 74 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 3iwpJ1 GLN 75 H 0.01 0.06 0.10 -0.55 8.47 8.10 3iwpJ1 GLN 75 HA 0.02 0.17 0.50 -0.75 4.36 4.29 3iwpJ1 GLN 75 HB2 0.01 -0.00 0.04 -0.04 2.15 2.16 3iwpJ1 GLN 75 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 3iwpJ1 GLN 75 HG2 0.02 0.04 -0.07 -0.04 2.40 2.34 3iwpJ1 GLN 75 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.31 3iwpJ1 GLN 75 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 3iwpJ1 GLN 75 HE22 0.01 -0.00 -0.13 -0.04 7.69 7.53 3iwpJ1 ILE 76 H 0.02 -0.08 -0.06 -0.55 8.25 7.57 3iwpJ1 ILE 76 HA 0.02 0.12 0.41 -0.75 4.18 3.98 3iwpJ1 ILE 76 HB 0.00 0.27 -0.07 -0.04 1.89 2.04 3iwpJ1 ILE 76 HG12 0.01 -0.13 -0.07 -0.04 1.49 1.26 3iwpJ1 ILE 76 HG13 0.01 0.00 -0.30 -0.04 1.21 0.89 3iwpJ1 ILE 76 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 3iwpJ1 ILE 76 HD13 -0.02 0.02 -0.45 -0.04 0.88 0.40 3iwpJ1 PRO 77 HA 0.11 0.08 0.40 -0.51 4.44 4.52 3iwpJ1 PRO 77 HB2 0.30 -0.06 -0.09 -0.04 2.28 2.39 3iwpJ1 PRO 77 HB3 0.19 0.08 0.10 -0.04 2.02 2.35 3iwpJ1 PRO 77 HG2 -0.01 -0.06 0.20 -0.04 2.03 2.12 3iwpJ1 PRO 77 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 3iwpJ1 PRO 77 HD2 0.02 0.24 0.30 -0.04 3.68 4.20 3iwpJ1 PRO 77 HD3 0.04 0.13 0.22 -0.04 3.65 4.01 3iwpJ1 VAL 78 H 0.14 0.21 0.18 -0.55 8.24 8.22 3iwpJ1 VAL 78 HA 0.15 0.22 1.03 -0.75 4.13 4.77 3iwpJ1 VAL 78 HB 0.09 0.00 0.10 -0.04 2.12 2.26 3iwpJ1 VAL 78 HG13 0.08 -0.04 -0.21 -0.04 0.97 0.76 3iwpJ1 VAL 78 HG23 0.06 0.04 -0.20 -0.04 0.95 0.81 3iwpJ1 PHE 79 H 0.33 0.82 0.28 -0.55 8.34 9.21 3iwpJ1 PHE 79 HA 0.04 0.18 0.79 -0.75 4.62 4.88 3iwpJ1 PHE 79 HB2 0.03 0.03 0.00 -0.04 3.15 3.17 3iwpJ1 PHE 79 HB3 0.04 -0.04 -0.34 -0.04 3.06 2.68 3iwpJ1 PHE 79 HD2 0.02 -0.10 -0.48 -0.04 7.28 6.68 3iwpJ1 PHE 79 HE2 0.02 0.00 -0.26 -0.04 7.38 7.10 3iwpJ1 PHE 79 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 3iwpJ1 VAL 80 H 0.05 0.74 0.26 -0.55 8.24 8.74 3iwpJ1 VAL 80 HA 0.10 0.10 1.02 -0.75 4.13 4.60 3iwpJ1 VAL 80 HB 0.05 0.06 0.16 -0.04 2.12 2.35 3iwpJ1 VAL 80 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 3iwpJ1 VAL 80 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 3iwpJ1 MET 81 H 0.09 0.47 0.27 -0.55 8.47 8.75 3iwpJ1 MET 81 HA 0.14 0.05 0.55 -0.75 4.52 4.51 3iwpJ1 MET 81 HB2 0.08 0.26 0.23 -0.04 2.15 2.68 3iwpJ1 MET 81 HB3 0.09 -0.06 -0.37 -0.04 2.03 1.65 3iwpJ1 MET 81 HG2 0.12 -0.05 -0.15 -0.04 2.63 2.52 3iwpJ1 MET 81 HG3 0.08 -0.06 -0.17 -0.04 2.56 2.36 3iwpJ1 MET 81 HE3 0.35 -0.03 -0.20 -0.04 2.10 2.18 3iwpJ1 ILE 82 H 0.16 0.71 0.33 -0.55 8.25 8.90 3iwpJ1 ILE 82 HA 0.04 0.07 0.88 -0.75 4.18 4.42 3iwpJ1 ILE 82 HB 0.10 0.03 0.19 -0.04 1.89 2.17 3iwpJ1 ILE 82 HG12 0.08 0.05 -0.22 -0.04 1.49 1.36 3iwpJ1 ILE 82 HG13 0.06 0.01 -0.04 -0.04 1.21 1.19 3iwpJ1 ILE 82 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.79 3iwpJ1 ILE 82 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 3iwpJ1 ARG 83 H 0.04 0.15 -0.08 -0.55 8.46 8.01 3iwpJ1 ARG 83 HA 0.07 0.12 0.70 -0.75 4.34 4.47 3iwpJ1 ARG 83 HB2 0.24 0.05 -0.37 -0.04 1.90 1.78 3iwpJ1 ARG 83 HB3 0.10 -0.05 -0.04 -0.04 1.80 1.77 3iwpJ1 ARG 83 HG2 0.11 0.08 -0.07 -0.04 1.67 1.75 3iwpJ1 ARG 83 HG3 0.28 -0.06 0.05 -0.04 1.67 1.90 3iwpJ1 ARG 83 HD2 0.22 -0.15 -0.10 -0.04 3.22 3.15 3iwpJ1 ARG 83 HD3 0.06 0.33 -0.08 -0.04 3.22 3.50 3iwpJ1 PRO 84 HA -0.03 0.08 0.32 -0.51 4.44 4.30 3iwpJ1 PRO 84 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 3iwpJ1 PRO 84 HB3 -0.10 0.03 0.10 -0.04 2.02 2.02 3iwpJ1 PRO 84 HG2 -0.05 0.03 0.03 -0.04 2.03 1.99 3iwpJ1 PRO 84 HG3 -0.43 -0.01 -0.00 -0.04 2.03 1.54 3iwpJ1 PRO 84 HD2 -0.16 0.21 0.19 -0.04 3.68 3.88 3iwpJ1 PRO 84 HD3 -0.29 0.14 0.09 -0.04 3.65 3.55 3iwpJ1 ARG 85 H 0.06 0.37 -0.18 -0.55 8.46 8.16 3iwpJ1 ARG 85 HA 0.01 0.11 0.51 -0.75 4.34 4.22 3iwpJ1 ARG 85 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3iwpJ1 ARG 85 HB3 0.04 -0.01 -0.32 -0.04 1.80 1.46 3iwpJ1 ARG 85 HG2 0.02 -0.04 -0.40 -0.04 1.67 1.21 3iwpJ1 ARG 85 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.64 3iwpJ1 ARG 85 HD2 0.02 0.04 -0.03 -0.04 3.22 3.20 3iwpJ1 ARG 85 HD3 0.08 -0.01 -0.09 -0.04 3.22 3.17 3iwpJ1 GLY 86 H -0.01 0.10 0.08 -0.55 8.43 8.05 3iwpJ1 GLY 86 HA2 -0.02 0.29 0.59 -0.51 4.01 4.36 3iwpJ1 GLY 86 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 3iwpJ1 GLY 87 H -0.06 -0.07 -0.44 -0.55 8.43 7.32 3iwpJ1 GLY 87 HA2 -0.11 0.09 0.34 -0.51 4.01 3.81 3iwpJ1 GLY 87 HA3 -0.11 -0.13 0.33 -0.51 4.01 3.58 3iwpJ1 ASP 88 H -0.22 -0.00 0.04 -0.55 8.40 7.66 3iwpJ1 ASP 88 HA -0.59 0.29 0.70 -0.75 4.63 4.27 3iwpJ1 ASP 88 HB2 -0.21 -0.06 0.06 -0.04 2.71 2.46 3iwpJ1 ASP 88 HB3 -0.16 -0.13 0.16 -0.04 2.70 2.53 3iwpJ1 PHE 89 H -0.17 0.15 0.03 -0.55 8.34 7.79 3iwpJ1 PHE 89 HA -1.02 0.25 0.71 -0.75 4.62 3.80 3iwpJ1 PHE 89 HB2 -0.08 -0.01 -0.08 -0.04 3.15 2.94 3iwpJ1 PHE 89 HB3 -0.08 0.03 -0.01 -0.04 3.06 2.95 3iwpJ1 PHE 89 HD2 0.12 0.05 -0.11 -0.04 7.28 7.31 3iwpJ1 PHE 89 HE2 0.02 0.06 -0.14 -0.04 7.38 7.29 3iwpJ1 PHE 89 HZ -0.06 0.06 -0.19 -0.04 7.32 7.08 3iwpJ1 LEU 90 H -0.26 0.06 -0.13 -0.55 8.37 7.50 3iwpJ1 LEU 90 HA -0.08 0.25 0.82 -0.75 4.35 4.59 3iwpJ1 LEU 90 HB2 -0.09 -0.05 0.11 -0.04 1.64 1.57 3iwpJ1 LEU 90 HB3 -0.05 0.02 0.09 -0.04 1.64 1.66 3iwpJ1 LEU 90 HG -0.01 0.01 -0.25 -0.04 1.64 1.34 3iwpJ1 LEU 90 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 3iwpJ1 LEU 90 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 3iwpJ1 TYR 91 H -0.05 0.25 -0.09 -0.55 8.29 7.85 3iwpJ1 TYR 91 HA 0.02 0.06 0.53 -0.75 4.56 4.40 3iwpJ1 TYR 91 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 3iwpJ1 TYR 91 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.91 3iwpJ1 TYR 91 HD2 0.06 -0.05 -0.02 -0.04 7.15 7.10 3iwpJ1 TYR 91 HE2 0.12 0.19 0.11 -0.04 6.85 7.23 3iwpJ1 SER 92 H 0.14 0.09 0.19 -0.55 8.46 8.33 3iwpJ1 SER 92 HA 0.06 0.19 0.62 -0.75 4.49 4.61 3iwpJ1 SER 92 HB2 0.04 0.02 0.16 -0.04 3.95 4.13 3iwpJ1 SER 92 HB3 0.04 0.13 0.14 -0.04 3.93 4.21 3iwpJ1 ASP 93 H 0.04 0.21 0.16 -0.55 8.40 8.25 3iwpJ1 ASP 93 HA 0.03 0.12 0.34 -0.75 4.63 4.37 3iwpJ1 ASP 93 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 3iwpJ1 ASP 93 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 3iwpJ1 ARG 94 H 0.02 0.06 -0.22 -0.55 8.46 7.77 3iwpJ1 ARG 94 HA 0.00 0.14 0.35 -0.75 4.34 4.08 3iwpJ1 ARG 94 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 3iwpJ1 ARG 94 HB3 0.00 0.08 0.01 -0.04 1.80 1.85 3iwpJ1 ARG 94 HG2 0.00 0.07 0.00 -0.04 1.67 1.70 3iwpJ1 ARG 94 HG3 0.01 -0.08 0.03 -0.04 1.67 1.58 3iwpJ1 ARG 94 HD2 0.00 0.04 0.00 -0.04 3.22 3.23 3iwpJ1 ARG 94 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 3iwpJ1 GLU 95 H 0.03 0.05 -0.16 -0.55 8.60 7.96 3iwpJ1 GLU 95 HA -0.03 0.10 0.54 -0.75 4.29 4.14 3iwpJ1 GLU 95 HB2 0.10 -0.00 0.17 -0.04 2.09 2.31 3iwpJ1 GLU 95 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 3iwpJ1 GLU 95 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 3iwpJ1 GLU 95 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 3iwpJ1 ILE 96 H 0.01 0.51 -0.20 -0.55 8.25 8.03 3iwpJ1 ILE 96 HA -0.14 0.02 0.32 -0.75 4.18 3.64 3iwpJ1 ILE 96 HB -0.02 -0.01 0.04 -0.04 1.89 1.87 3iwpJ1 ILE 96 HG12 0.01 0.08 0.01 -0.04 1.49 1.55 3iwpJ1 ILE 96 HG13 -0.03 0.04 -0.61 -0.04 1.21 0.57 3iwpJ1 ILE 96 HG23 0.09 0.03 -0.13 -0.04 0.93 0.87 3iwpJ1 ILE 96 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3iwpJ1 GLU 97 H -0.02 0.34 -0.31 -0.55 8.60 8.06 3iwpJ1 GLU 97 HA -0.03 0.05 0.52 -0.75 4.29 4.07 3iwpJ1 GLU 97 HB2 -0.02 0.21 0.19 -0.04 2.09 2.43 3iwpJ1 GLU 97 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.93 3iwpJ1 GLU 97 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 3iwpJ1 GLU 97 HG3 -0.01 0.29 0.09 -0.04 2.34 2.68 3iwpJ1 VAL 98 H -0.04 0.42 -0.09 -0.55 8.24 7.98 3iwpJ1 VAL 98 HA -0.03 0.01 0.45 -0.75 4.13 3.80 3iwpJ1 VAL 98 HB -0.06 0.13 0.25 -0.04 2.12 2.40 3iwpJ1 VAL 98 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 3iwpJ1 VAL 98 HG23 -0.02 0.07 0.10 -0.04 0.95 1.05 3iwpJ1 MET 99 H -0.12 0.52 -0.08 -0.55 8.47 8.25 3iwpJ1 MET 99 HA -0.10 -0.00 0.43 -0.75 4.52 4.09 3iwpJ1 MET 99 HB2 -0.18 0.14 0.13 -0.04 2.15 2.20 3iwpJ1 MET 99 HB3 -0.22 0.02 -0.03 -0.04 2.03 1.75 3iwpJ1 MET 99 HG2 -0.25 -0.06 -0.05 -0.04 2.63 2.22 3iwpJ1 MET 99 HG3 -0.29 0.17 -0.04 -0.04 2.56 2.36 3iwpJ1 MET 99 HE3 -0.17 0.04 -0.01 -0.04 2.10 1.92 3iwpJ1 LYS 100 H -0.09 0.61 -0.10 -0.55 8.42 8.28 3iwpJ1 LYS 100 HA -0.09 0.05 0.51 -0.75 4.32 4.03 3iwpJ1 LYS 100 HB2 -0.05 0.05 0.25 -0.04 1.87 2.07 3iwpJ1 LYS 100 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.71 3iwpJ1 LYS 100 HG2 -0.08 0.01 0.01 -0.04 1.46 1.36 3iwpJ1 LYS 100 HG3 -0.08 0.08 0.05 -0.04 1.46 1.47 3iwpJ1 LYS 100 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.50 3iwpJ1 LYS 100 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 3iwpJ1 LYS 100 HE2 -0.04 0.06 -0.09 -0.04 2.99 2.88 3iwpJ1 LYS 100 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 3iwpJ1 ALA 101 H -0.04 0.94 0.09 -0.55 8.40 8.85 3iwpJ1 ALA 101 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 3iwpJ1 ALA 101 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.48 3iwpJ1 ASP 102 H -0.03 0.59 -0.29 -0.55 8.40 8.13 3iwpJ1 ASP 102 HA 0.01 -0.03 0.37 -0.75 4.63 4.24 3iwpJ1 ASP 102 HB2 -0.03 0.11 0.15 -0.04 2.71 2.90 3iwpJ1 ASP 102 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.63 3iwpJ1 ILE 103 H -0.04 0.52 -0.12 -0.55 8.25 8.06 3iwpJ1 ILE 103 HA -0.00 -0.01 0.52 -0.75 4.18 3.94 3iwpJ1 ILE 103 HB -0.05 0.10 0.23 -0.04 1.89 2.13 3iwpJ1 ILE 103 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 3iwpJ1 ILE 103 HG13 -0.07 0.14 0.10 -0.04 1.21 1.34 3iwpJ1 ILE 103 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 3iwpJ1 ILE 103 HD13 -0.23 -0.03 -0.11 -0.04 0.88 0.47 3iwpJ1 ARG 104 H -0.02 0.52 -0.09 -0.55 8.46 8.33 3iwpJ1 ARG 104 HA -0.02 0.11 0.37 -0.75 4.34 4.05 3iwpJ1 ARG 104 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 3iwpJ1 ARG 104 HB3 -0.00 0.14 0.13 -0.04 1.80 2.03 3iwpJ1 ARG 104 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.51 3iwpJ1 ARG 104 HG3 -0.02 0.03 0.06 -0.04 1.67 1.70 3iwpJ1 ARG 104 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3iwpJ1 ARG 104 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3iwpJ1 LEU 105 H 0.03 0.28 -0.28 -0.55 8.37 7.86 3iwpJ1 LEU 105 HA 0.07 0.08 0.59 -0.75 4.35 4.34 3iwpJ1 LEU 105 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 3iwpJ1 LEU 105 HB3 0.19 -0.08 -0.01 -0.04 1.64 1.70 3iwpJ1 LEU 105 HG 0.11 -0.09 0.01 -0.04 1.64 1.63 3iwpJ1 LEU 105 HD13 0.16 0.00 -0.01 -0.04 0.93 1.03 3iwpJ1 LEU 105 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 3iwpJ1 ALA 106 H 0.05 0.65 -0.05 -0.55 8.40 8.50 3iwpJ1 ALA 106 HA 0.11 -0.05 0.42 -0.75 4.34 4.06 3iwpJ1 ALA 106 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3iwpJ1 LYS 107 H 0.01 0.59 -0.08 -0.55 8.42 8.39 3iwpJ1 LYS 107 HA -0.02 0.09 0.40 -0.75 4.32 4.04 3iwpJ1 LYS 107 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 3iwpJ1 LYS 107 HB3 -0.03 -0.01 0.00 -0.04 1.79 1.71 3iwpJ1 LYS 107 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 3iwpJ1 LYS 107 HG3 -0.01 0.12 0.03 -0.04 1.46 1.56 3iwpJ1 LYS 107 HD2 -0.03 -0.10 -0.01 -0.04 1.69 1.50 3iwpJ1 LYS 107 HD3 -0.03 0.31 0.02 -0.04 1.68 1.95 3iwpJ1 LYS 107 HE2 -0.03 -0.15 0.02 -0.04 2.99 2.79 3iwpJ1 LYS 107 HE3 -0.02 0.12 0.01 -0.04 2.99 3.05 3iwpJ1 LEU 108 H -0.03 0.28 -0.36 -0.55 8.37 7.71 3iwpJ1 LEU 108 HA -0.15 0.01 0.34 -0.75 4.35 3.79 3iwpJ1 LEU 108 HB2 -0.12 0.21 0.26 -0.04 1.64 1.95 3iwpJ1 LEU 108 HB3 -0.36 0.08 0.14 -0.04 1.64 1.46 3iwpJ1 LEU 108 HG -0.22 -0.07 0.04 -0.04 1.64 1.36 3iwpJ1 LEU 108 HD13 -0.86 -0.02 -0.05 -0.04 0.93 -0.05 3iwpJ1 LEU 108 HD23 -0.17 -0.00 0.08 -0.04 0.89 0.76 3iwpJ1 TYR 109 H 0.09 0.39 -0.31 -0.55 8.29 7.91 3iwpJ1 TYR 109 HA -0.00 0.17 0.84 -0.75 4.56 4.81 3iwpJ1 TYR 109 HB2 0.00 0.00 0.12 -0.04 3.06 3.15 3iwpJ1 TYR 109 HB3 0.00 -0.09 0.19 -0.04 2.98 3.05 3iwpJ1 TYR 109 HD2 -0.00 0.18 0.03 -0.04 7.15 7.32 3iwpJ1 TYR 109 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.75 3iwpJ1 GLY 110 H 0.02 0.46 -0.24 -0.55 8.43 8.12 3iwpJ1 GLY 110 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 3iwpJ1 GLY 110 HA3 0.04 0.07 0.52 -0.51 4.01 4.13 3iwpJ1 ALA 111 H 0.04 0.40 0.03 -0.55 8.40 8.33 3iwpJ1 ALA 111 HA 0.03 0.00 0.45 -0.75 4.34 4.07 3iwpJ1 ALA 111 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 3iwpJ1 ASP 112 H 0.01 0.59 0.43 -0.55 8.40 8.88 3iwpJ1 ASP 112 HA -0.05 0.19 0.78 -0.75 4.63 4.80 3iwpJ1 ASP 112 HB2 0.16 -0.12 0.04 -0.04 2.71 2.74 3iwpJ1 ASP 112 HB3 0.09 -0.01 0.14 -0.04 2.70 2.87 3iwpJ1 GLY 113 H -0.28 0.22 0.09 -0.55 8.43 7.92 3iwpJ1 GLY 113 HA2 -0.65 0.33 0.60 -0.51 4.01 3.78 3iwpJ1 GLY 113 HA3 -2.44 -0.06 0.17 -0.51 4.01 1.16 3iwpJ1 LEU 114 H -0.25 0.69 0.34 -0.55 8.37 8.61 3iwpJ1 LEU 114 HA 0.02 0.19 0.95 -0.75 4.35 4.76 3iwpJ1 LEU 114 HB2 0.07 0.04 0.03 -0.04 1.64 1.73 3iwpJ1 LEU 114 HB3 0.14 -0.05 0.02 -0.04 1.64 1.71 3iwpJ1 LEU 114 HG -0.06 -0.02 -0.42 -0.04 1.64 1.10 3iwpJ1 LEU 114 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 3iwpJ1 LEU 114 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3iwpJ1 VAL 115 H 0.14 0.52 0.26 -0.55 8.24 8.61 3iwpJ1 VAL 115 HA 0.05 0.20 1.05 -0.75 4.13 4.68 3iwpJ1 VAL 115 HB 0.16 -0.10 -0.01 -0.04 2.12 2.13 3iwpJ1 VAL 115 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 3iwpJ1 VAL 115 HG23 0.21 0.02 -0.47 -0.04 0.95 0.67 3iwpJ1 PHE 116 H -0.37 0.57 0.34 -0.55 8.34 8.33 3iwpJ1 PHE 116 HA -0.38 0.17 0.40 -0.75 4.62 4.06 3iwpJ1 PHE 116 HB2 -0.08 -0.06 0.27 -0.04 3.15 3.24 3iwpJ1 PHE 116 HB3 -0.03 0.13 0.06 -0.04 3.06 3.18 3iwpJ1 PHE 116 HD2 0.02 -0.05 -0.26 -0.04 7.28 6.95 3iwpJ1 PHE 116 HE2 0.22 0.00 -0.16 -0.04 7.38 7.40 3iwpJ1 PHE 116 HZ 0.19 0.11 -0.11 -0.04 7.32 7.47 3iwpJ1 GLY 117 H -0.04 0.44 0.25 -0.55 8.43 8.53 3iwpJ1 GLY 117 HA2 -1.62 0.08 0.49 -0.51 4.01 2.45 3iwpJ1 GLY 117 HA3 -1.24 -0.04 0.36 -0.51 4.01 2.58 3iwpJ1 ALA 118 H 0.15 0.29 0.18 -0.55 8.40 8.48 3iwpJ1 ALA 118 HA 0.27 0.21 0.81 -0.75 4.34 4.87 3iwpJ1 ALA 118 HB3 0.36 0.02 -0.02 -0.04 1.41 1.73 3iwpJ1 LEU 119 H 0.13 0.61 0.36 -0.55 8.37 8.92 3iwpJ1 LEU 119 HA 0.15 0.04 1.04 -0.75 4.35 4.83 3iwpJ1 LEU 119 HB2 0.13 -0.10 -0.23 -0.04 1.64 1.40 3iwpJ1 LEU 119 HB3 0.09 0.08 -0.02 -0.04 1.64 1.76 3iwpJ1 LEU 119 HG 0.11 -0.14 -0.47 -0.04 1.64 1.10 3iwpJ1 LEU 119 HD13 0.13 0.06 -0.20 -0.04 0.93 0.87 3iwpJ1 LEU 119 HD23 0.17 0.07 -0.32 -0.04 0.89 0.77 3iwpJ1 THR 120 H 0.09 0.66 0.28 -0.55 8.28 8.75 3iwpJ1 THR 120 HA 0.05 0.20 0.91 -0.75 4.39 4.80 3iwpJ1 THR 120 HB 0.06 -0.02 0.11 -0.04 4.32 4.42 3iwpJ1 THR 120 HG23 0.08 0.03 -0.16 -0.04 1.22 1.13 3iwpJ1 GLU 121 H 0.02 0.19 0.16 -0.55 8.60 8.43 3iwpJ1 GLU 121 HA -0.00 0.11 0.30 -0.75 4.29 3.94 3iwpJ1 GLU 121 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 3iwpJ1 GLU 121 HB3 0.00 -0.00 0.15 -0.04 1.99 2.09 3iwpJ1 GLU 121 HG2 0.01 -0.08 0.08 -0.04 2.34 2.30 3iwpJ1 GLU 121 HG3 -0.00 0.07 -0.17 -0.04 2.34 2.19 3iwpJ1 ASP 122 H 0.01 -0.04 -0.38 -0.55 8.40 7.44 3iwpJ1 ASP 122 HA -0.06 0.15 0.42 -0.75 4.63 4.39 3iwpJ1 ASP 122 HB2 -0.03 -0.03 -0.10 -0.04 2.71 2.52 3iwpJ1 ASP 122 HB3 -0.02 0.07 0.08 -0.04 2.70 2.80 3iwpJ1 GLY 123 H -0.03 0.52 -0.29 -0.55 8.43 8.07 3iwpJ1 GLY 123 HA2 -0.04 0.13 0.31 -0.51 4.01 3.91 3iwpJ1 GLY 123 HA3 -0.12 0.14 0.75 -0.51 4.01 4.27 3iwpJ1 HIS 124 H 0.02 -0.04 0.03 -0.55 8.41 7.88 3iwpJ1 HIS 124 HA -0.01 0.22 0.90 -0.75 4.63 4.99 3iwpJ1 HIS 124 HB2 0.02 -0.09 -0.02 -0.04 3.26 3.13 3iwpJ1 HIS 124 HB3 0.01 0.09 0.06 -0.04 3.20 3.31 3iwpJ1 HIS 124 HD2 0.01 -0.03 -0.07 -0.04 6.97 6.83 3iwpJ1 HIS 124 HE1 0.04 -0.01 0.00 -0.04 7.75 7.73 3iwpJ1 ILE 125 H 0.10 0.17 0.14 -0.55 8.25 8.11 3iwpJ1 ILE 125 HA 0.11 0.19 0.62 -0.75 4.18 4.35 3iwpJ1 ILE 125 HB -0.02 -0.03 0.14 -0.04 1.89 1.93 3iwpJ1 ILE 125 HG12 -0.29 0.06 0.02 -0.04 1.49 1.24 3iwpJ1 ILE 125 HG13 -0.05 -0.06 0.05 -0.04 1.21 1.11 3iwpJ1 ILE 125 HG23 -0.05 0.00 -0.27 -0.04 0.93 0.57 3iwpJ1 ILE 125 HD13 -0.17 -0.01 0.07 -0.04 0.88 0.73 3iwpJ1 ASP 126 H 0.17 0.40 0.09 -0.55 8.40 8.51 3iwpJ1 ASP 126 HA 0.10 0.07 0.57 -0.75 4.63 4.61 3iwpJ1 ASP 126 HB2 0.13 0.09 -0.24 -0.04 2.71 2.65 3iwpJ1 ASP 126 HB3 0.18 -0.02 -0.02 -0.04 2.70 2.81 3iwpJ1 LYS 127 H 0.07 0.32 0.13 -0.55 8.42 8.38 3iwpJ1 LYS 127 HA 0.10 0.12 0.25 -0.75 4.32 4.04 3iwpJ1 LYS 127 HB2 0.04 -0.06 0.12 -0.04 1.87 1.94 3iwpJ1 LYS 127 HB3 0.05 0.10 -0.03 -0.04 1.79 1.86 3iwpJ1 LYS 127 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 3iwpJ1 LYS 127 HG3 0.03 0.11 0.03 -0.04 1.46 1.58 3iwpJ1 LYS 127 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3iwpJ1 LYS 127 HD3 0.01 0.07 0.00 -0.04 1.68 1.71 3iwpJ1 LYS 127 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 3iwpJ1 LYS 127 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 3iwpJ1 GLU 128 H 0.07 0.09 -0.04 -0.55 8.60 8.17 3iwpJ1 GLU 128 HA 0.05 0.16 0.38 -0.75 4.29 4.13 3iwpJ1 GLU 128 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 3iwpJ1 GLU 128 HB3 0.05 0.05 -0.07 -0.04 1.99 1.98 3iwpJ1 GLU 128 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 3iwpJ1 GLU 128 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 3iwpJ1 LEU 129 H 0.11 0.04 -0.45 -0.55 8.37 7.53 3iwpJ1 LEU 129 HA 0.07 0.12 0.46 -0.75 4.35 4.25 3iwpJ1 LEU 129 HB2 0.11 -0.03 0.02 -0.04 1.64 1.69 3iwpJ1 LEU 129 HB3 0.17 0.06 0.04 -0.04 1.64 1.87 3iwpJ1 LEU 129 HG 0.15 0.04 -0.16 -0.04 1.64 1.63 3iwpJ1 LEU 129 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 3iwpJ1 LEU 129 HD23 0.20 -0.01 0.02 -0.04 0.89 1.07 3iwpJ1 CYS 130 H 0.22 0.55 -0.04 -0.55 8.50 8.67 3iwpJ1 CYS 130 HA 0.56 0.00 0.38 -0.75 4.58 4.78 3iwpJ1 CYS 130 HB2 0.26 0.04 0.12 -0.04 2.97 3.35 3iwpJ1 CYS 130 HB3 0.53 0.05 -0.07 -0.04 2.97 3.44 3iwpJ1 MET 131 H 0.13 0.66 -0.15 -0.55 8.47 8.56 3iwpJ1 MET 131 HA 0.05 0.12 0.42 -0.75 4.52 4.35 3iwpJ1 MET 131 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 3iwpJ1 MET 131 HB3 0.05 -0.00 0.09 -0.04 2.03 2.14 3iwpJ1 MET 131 HG2 0.01 0.06 0.01 -0.04 2.63 2.68 3iwpJ1 MET 131 HG3 0.02 -0.04 -0.03 -0.04 2.56 2.47 3iwpJ1 MET 131 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 3iwpJ1 SER 132 H 0.06 0.29 -0.31 -0.55 8.46 7.96 3iwpJ1 SER 132 HA 0.01 0.05 0.37 -0.75 4.49 4.16 3iwpJ1 SER 132 HB2 0.01 0.01 0.18 -0.04 3.95 4.12 3iwpJ1 SER 132 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 3iwpJ1 LEU 133 H 0.00 0.56 -0.08 -0.55 8.37 8.31 3iwpJ1 LEU 133 HA -0.12 0.01 0.36 -0.75 4.35 3.84 3iwpJ1 LEU 133 HB2 -0.34 0.06 0.07 -0.04 1.64 1.40 3iwpJ1 LEU 133 HB3 -0.73 -0.01 -0.04 -0.04 1.64 0.82 3iwpJ1 LEU 133 HG -0.12 0.03 0.06 -0.04 1.64 1.58 3iwpJ1 LEU 133 HD13 -0.32 -0.03 -0.12 -0.04 0.93 0.41 3iwpJ1 LEU 133 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 3iwpJ1 MET 134 H 0.14 0.68 -0.15 -0.55 8.47 8.59 3iwpJ1 MET 134 HA 0.10 -0.02 0.38 -0.75 4.52 4.22 3iwpJ1 MET 134 HB2 0.02 0.10 0.20 -0.04 2.15 2.43 3iwpJ1 MET 134 HB3 -0.08 0.06 -0.08 -0.04 2.03 1.88 3iwpJ1 MET 134 HG2 -0.25 -0.12 -0.06 -0.04 2.63 2.16 3iwpJ1 MET 134 HG3 -0.50 -0.05 -0.17 -0.04 2.56 1.79 3iwpJ1 MET 134 HE3 -0.20 0.03 -0.06 -0.04 2.10 1.82 3iwpJ1 ALA 135 H 0.00 0.49 -0.33 -0.55 8.40 8.01 3iwpJ1 ALA 135 HA -0.02 0.03 0.44 -0.75 4.34 4.04 3iwpJ1 ALA 135 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3iwpJ1 ILE 136 H -0.02 0.29 -0.11 -0.55 8.25 7.85 3iwpJ1 ILE 136 HA -0.02 0.09 0.54 -0.75 4.18 4.03 3iwpJ1 ILE 136 HB -0.05 0.01 0.09 -0.04 1.89 1.90 3iwpJ1 ILE 136 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.35 3iwpJ1 ILE 136 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.11 3iwpJ1 ILE 136 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3iwpJ1 ILE 136 HD13 -0.03 0.07 0.01 -0.04 0.88 0.89 3iwpJ1 CYS 137 H 0.00 0.32 -0.32 -0.55 8.50 7.95 3iwpJ1 CYS 137 HA 0.00 -0.05 0.36 -0.75 4.58 4.14 3iwpJ1 CYS 137 HB2 0.06 0.14 0.15 -0.04 2.97 3.28 3iwpJ1 CYS 137 HB3 0.04 0.01 -0.12 -0.04 2.97 2.86 3iwpJ1 ARG 138 H -0.02 0.30 -0.20 -0.55 8.46 8.00 3iwpJ1 ARG 138 HA -0.03 0.01 0.19 -0.75 4.34 3.76 3iwpJ1 ARG 138 HB2 -0.02 0.08 0.06 -0.04 1.90 1.98 3iwpJ1 ARG 138 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.70 3iwpJ1 ARG 138 HG2 -0.04 0.30 0.09 -0.04 1.67 1.98 3iwpJ1 ARG 138 HG3 -0.04 -0.08 0.00 -0.04 1.67 1.51 3iwpJ1 ARG 138 HD2 -0.04 -0.01 -0.10 -0.04 3.22 3.03 3iwpJ1 ARG 138 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 3iwpJ1 PRO 139 HA -0.03 0.03 0.28 -0.51 4.44 4.21 3iwpJ1 PRO 139 HB2 -0.02 0.01 0.10 -0.04 2.28 2.33 3iwpJ1 PRO 139 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 3iwpJ1 PRO 139 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 3iwpJ1 PRO 139 HG3 -0.02 -0.03 0.09 -0.04 2.03 2.02 3iwpJ1 PRO 139 HD2 -0.03 0.10 0.05 -0.04 3.68 3.76 3iwpJ1 PRO 139 HD3 -0.02 0.12 0.56 -0.04 3.65 4.27 3iwpJ1 LEU 140 H -0.04 0.35 0.01 -0.55 8.37 8.14 3iwpJ1 LEU 140 HA -0.06 0.10 0.28 -0.75 4.35 3.91 3iwpJ1 LEU 140 HB2 -0.06 0.14 -0.02 -0.04 1.64 1.66 3iwpJ1 LEU 140 HB3 -0.13 -0.00 -0.10 -0.04 1.64 1.36 3iwpJ1 LEU 140 HG -0.05 0.04 -0.02 -0.04 1.64 1.56 3iwpJ1 LEU 140 HD13 -0.08 -0.03 -0.19 -0.04 0.93 0.59 3iwpJ1 LEU 140 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 3iwpJ1 PRO 141 HA -0.02 0.07 0.68 -0.51 4.44 4.66 3iwpJ1 PRO 141 HB2 -0.25 -0.09 0.07 -0.04 2.28 1.97 3iwpJ1 PRO 141 HB3 0.11 -0.02 0.13 -0.04 2.02 2.20 3iwpJ1 PRO 141 HG2 -0.03 0.12 0.19 -0.04 2.03 2.27 3iwpJ1 PRO 141 HG3 0.01 0.01 0.14 -0.04 2.03 2.16 3iwpJ1 PRO 141 HD2 -0.20 0.32 0.28 -0.04 3.68 4.03 3iwpJ1 PRO 141 HD3 -0.07 0.12 0.22 -0.04 3.65 3.89 3iwpJ1 VAL 142 H 0.05 0.17 0.28 -0.55 8.24 8.19 3iwpJ1 VAL 142 HA 0.03 0.35 1.03 -0.75 4.13 4.79 3iwpJ1 VAL 142 HB -0.03 -0.01 0.03 -0.04 2.12 2.06 3iwpJ1 VAL 142 HG13 0.12 -0.03 -0.20 -0.04 0.97 0.81 3iwpJ1 VAL 142 HG23 0.04 0.06 -0.33 -0.04 0.95 0.67 3iwpJ1 THR 143 H 0.09 0.51 0.37 -0.55 8.28 8.71 3iwpJ1 THR 143 HA 0.13 0.24 1.09 -0.75 4.39 5.09 3iwpJ1 THR 143 HB 0.04 -0.01 -0.21 -0.04 4.32 4.10 3iwpJ1 THR 143 HG23 0.24 0.03 -0.29 -0.04 1.22 1.16 3iwpJ1 PHE 144 H -0.13 0.58 0.35 -0.55 8.34 8.58 3iwpJ1 PHE 144 HA -0.69 0.38 0.98 -0.75 4.62 4.53 3iwpJ1 PHE 144 HB2 -1.30 0.02 0.19 -0.04 3.15 2.02 3iwpJ1 PHE 144 HB3 -0.46 -0.04 0.24 -0.04 3.06 2.76 3iwpJ1 PHE 144 HD2 -0.67 0.05 -0.01 -0.04 7.28 6.61 3iwpJ1 PHE 144 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 3iwpJ1 PHE 144 HZ -0.06 0.16 0.06 -0.04 7.32 7.44 3iwpJ1 HIS 145 H -0.92 0.54 0.17 -0.55 8.41 7.65 3iwpJ1 HIS 145 HA -0.16 0.12 0.71 -0.75 4.63 4.54 3iwpJ1 HIS 145 HB2 -0.14 -0.14 0.09 -0.04 3.26 3.03 3iwpJ1 HIS 145 HB3 -0.14 0.08 -0.10 -0.04 3.20 3.01 3iwpJ1 HIS 145 HD2 -0.50 -0.56 -0.54 -0.04 6.97 5.33 3iwpJ1 HIS 145 HE1 0.17 0.15 -0.05 -0.04 7.75 7.96 3iwpJ1 ARG 146 H -0.06 0.21 0.04 -0.55 8.46 8.10 3iwpJ1 ARG 146 HA 0.06 0.23 0.11 -0.75 4.34 3.98 3iwpJ1 ARG 146 HB2 -0.08 0.07 0.01 -0.04 1.90 1.86 3iwpJ1 ARG 146 HB3 0.01 0.03 -0.01 -0.04 1.80 1.78 3iwpJ1 ARG 146 HG2 0.03 -0.09 -0.19 -0.04 1.67 1.39 3iwpJ1 ARG 146 HG3 -0.03 -0.03 -0.20 -0.04 1.67 1.36 3iwpJ1 ARG 146 HD2 0.01 -0.04 -0.22 -0.04 3.22 2.93 3iwpJ1 ARG 146 HD3 -0.03 0.06 -0.10 -0.04 3.22 3.12 3iwpJ1 ALA 147 H -0.11 0.05 -0.73 -0.55 8.40 7.06 3iwpJ1 ALA 147 HA -0.75 0.08 0.39 -0.75 4.34 3.30 3iwpJ1 ALA 147 HB3 -1.10 0.01 -0.13 -0.04 1.41 0.16 3iwpJ1 PHE 148 H 0.17 0.71 -0.09 -0.55 8.34 8.58 3iwpJ1 PHE 148 HA 0.18 -0.01 0.32 -0.75 4.62 4.36 3iwpJ1 PHE 148 HB2 0.27 0.05 0.02 -0.04 3.15 3.45 3iwpJ1 PHE 148 HB3 0.06 0.12 0.01 -0.04 3.06 3.20 3iwpJ1 PHE 148 HD2 -0.06 -0.06 -0.16 -0.04 7.28 6.96 3iwpJ1 PHE 148 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.11 3iwpJ1 PHE 148 HZ -0.02 0.04 -0.10 -0.04 7.32 7.20 3iwpJ1 ASP 149 H 0.17 0.35 -0.29 -0.55 8.40 8.07 3iwpJ1 ASP 149 HA -0.01 -0.02 0.39 -0.75 4.63 4.24 3iwpJ1 ASP 149 HB2 0.07 0.29 0.05 -0.04 2.71 3.08 3iwpJ1 ASP 149 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 3iwpJ1 MET 150 H -0.01 0.49 -0.66 -0.55 8.47 7.74 3iwpJ1 MET 150 HA 0.02 0.18 0.75 -0.75 4.52 4.71 3iwpJ1 MET 150 HB2 0.10 0.07 0.04 -0.04 2.15 2.33 3iwpJ1 MET 150 HB3 0.09 -0.08 0.13 -0.04 2.03 2.14 3iwpJ1 MET 150 HG2 0.13 0.03 -0.15 -0.04 2.63 2.59 3iwpJ1 MET 150 HG3 0.28 -0.06 -0.06 -0.04 2.56 2.68 3iwpJ1 MET 150 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.05 3iwpJ1 VAL 151 H -0.15 0.28 -0.32 -0.55 8.24 7.50 3iwpJ1 VAL 151 HA -0.06 0.23 0.84 -0.75 4.13 4.39 3iwpJ1 VAL 151 HB -0.36 0.15 0.04 -0.04 2.12 1.91 3iwpJ1 VAL 151 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 3iwpJ1 VAL 151 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.65 3iwpJ1 HIS 152 H -0.04 0.32 0.23 -0.55 8.41 8.38 3iwpJ1 HIS 152 HA -0.08 0.17 0.63 -0.75 4.63 4.59 3iwpJ1 HIS 152 HB2 -0.13 0.07 0.15 -0.04 3.26 3.31 3iwpJ1 HIS 152 HB3 -0.17 -0.07 0.12 -0.04 3.20 3.03 3iwpJ1 HIS 152 HD2 -0.01 -0.05 -0.09 -0.04 6.97 6.77 3iwpJ1 HIS 152 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 3iwpJ1 ASP 153 H 0.05 0.10 -0.01 -0.55 8.40 7.99 3iwpJ1 ASP 153 HA -0.11 0.32 1.01 -0.75 4.63 5.09 3iwpJ1 ASP 153 HB2 0.13 0.06 0.02 -0.04 2.71 2.87 3iwpJ1 ASP 153 HB3 0.12 -0.05 0.18 -0.04 2.70 2.92 3iwpJ1 PRO 154 HA -0.29 0.07 0.44 -0.51 4.44 4.15 3iwpJ1 PRO 154 HB2 0.08 0.05 -0.10 -0.04 2.28 2.27 3iwpJ1 PRO 154 HB3 -0.40 0.10 -0.02 -0.04 2.02 1.66 3iwpJ1 PRO 154 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.01 3iwpJ1 PRO 154 HG3 -0.08 0.15 -0.01 -0.04 2.03 2.04 3iwpJ1 PRO 154 HD2 -0.11 0.10 0.22 -0.04 3.68 3.85 3iwpJ1 PRO 154 HD3 -0.16 0.41 -0.29 -0.04 3.65 3.56 3iwpJ1 MET 155 H -0.01 0.19 -0.08 -0.55 8.47 8.02 3iwpJ1 MET 155 HA 0.06 0.16 0.37 -0.75 4.52 4.36 3iwpJ1 MET 155 HB2 0.01 0.07 -0.04 -0.04 2.15 2.15 3iwpJ1 MET 155 HB3 0.02 0.09 0.07 -0.04 2.03 2.17 3iwpJ1 MET 155 HG2 -0.01 -0.20 0.07 -0.04 2.63 2.44 3iwpJ1 MET 155 HG3 -0.01 0.06 0.02 -0.04 2.56 2.60 3iwpJ1 MET 155 HE3 -0.05 0.02 0.06 -0.04 2.10 2.08 3iwpJ1 ALA 156 H 0.00 0.07 -0.22 -0.55 8.40 7.72 3iwpJ1 ALA 156 HA 0.00 0.18 0.63 -0.75 4.34 4.39 3iwpJ1 ALA 156 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3iwpJ1 ALA 157 H 0.00 0.15 -0.43 -0.55 8.40 7.58 3iwpJ1 ALA 157 HA -0.02 -0.02 0.62 -0.75 4.34 4.17 3iwpJ1 ALA 157 HB3 -0.07 0.03 0.14 -0.04 1.41 1.47 3iwpJ1 LEU 158 H 0.13 0.66 -0.05 -0.55 8.37 8.56 3iwpJ1 LEU 158 HA 0.05 -0.00 0.41 -0.75 4.35 4.06 3iwpJ1 LEU 158 HB2 0.12 -0.03 0.07 -0.04 1.64 1.77 3iwpJ1 LEU 158 HB3 0.06 0.14 0.05 -0.04 1.64 1.85 3iwpJ1 LEU 158 HG -0.00 0.02 -0.12 -0.04 1.64 1.49 3iwpJ1 LEU 158 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.69 3iwpJ1 LEU 158 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 3iwpJ1 GLU 159 H 0.02 0.14 -0.62 -0.55 8.60 7.59 3iwpJ1 GLU 159 HA 0.01 0.16 0.51 -0.75 4.29 4.21 3iwpJ1 GLU 159 HB2 0.00 0.05 0.14 -0.04 2.09 2.25 3iwpJ1 GLU 159 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 3iwpJ1 GLU 159 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 3iwpJ1 GLU 159 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3iwpJ1 THR 160 H -0.01 0.33 -0.02 -0.55 8.28 8.03 3iwpJ1 THR 160 HA -0.00 0.07 0.46 -0.75 4.39 4.17 3iwpJ1 THR 160 HB -0.02 -0.00 0.11 -0.04 4.32 4.36 3iwpJ1 THR 160 HG23 -0.04 0.12 0.21 -0.04 1.22 1.47 3iwpJ1 LEU 161 H -0.05 0.50 -0.18 -0.55 8.37 8.10 3iwpJ1 LEU 161 HA 0.08 -0.03 0.38 -0.75 4.35 4.03 3iwpJ1 LEU 161 HB2 -0.10 0.13 0.04 -0.04 1.64 1.67 3iwpJ1 LEU 161 HB3 -0.14 0.01 -0.06 -0.04 1.64 1.41 3iwpJ1 LEU 161 HG -0.32 0.10 0.04 -0.04 1.64 1.42 3iwpJ1 LEU 161 HD13 -0.38 -0.01 -0.07 -0.04 0.93 0.43 3iwpJ1 LEU 161 HD23 -1.23 -0.03 -0.02 -0.04 0.89 -0.43 3iwpJ1 LEU 162 H 0.01 0.34 -0.38 -0.55 8.37 7.79 3iwpJ1 LEU 162 HA 0.04 0.09 0.47 -0.75 4.35 4.20 3iwpJ1 LEU 162 HB2 0.01 0.15 0.19 -0.04 1.64 1.94 3iwpJ1 LEU 162 HB3 0.01 0.14 0.25 -0.04 1.64 2.00 3iwpJ1 LEU 162 HG 0.01 0.01 0.04 -0.04 1.64 1.66 3iwpJ1 LEU 162 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 3iwpJ1 LEU 162 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3iwpJ1 THR 163 H 0.02 0.44 -0.10 -0.55 8.28 8.09 3iwpJ1 THR 163 HA 0.01 0.13 0.49 -0.75 4.39 4.26 3iwpJ1 THR 163 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 3iwpJ1 THR 163 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 3iwpJ1 LEU 164 H 0.05 0.37 -0.27 -0.55 8.37 7.97 3iwpJ1 LEU 164 HA 0.00 0.03 0.64 -0.75 4.35 4.27 3iwpJ1 LEU 164 HB2 0.20 0.03 0.10 -0.04 1.64 1.93 3iwpJ1 LEU 164 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 3iwpJ1 LEU 164 HG 0.06 0.10 -0.02 -0.04 1.64 1.74 3iwpJ1 LEU 164 HD13 0.14 -0.07 -0.21 -0.04 0.93 0.74 3iwpJ1 LEU 164 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.85 3iwpJ1 GLY 165 H 0.04 0.39 -0.19 -0.55 8.43 8.11 3iwpJ1 GLY 165 HA2 -0.02 0.16 0.19 -0.51 4.01 3.83 3iwpJ1 GLY 165 HA3 -0.08 0.08 0.38 -0.51 4.01 3.88 3iwpJ1 PHE 166 H 0.14 0.18 0.05 -0.55 8.34 8.16 3iwpJ1 PHE 166 HA -0.02 0.05 0.55 -0.75 4.62 4.45 3iwpJ1 PHE 166 HB2 -0.05 0.00 -0.02 -0.04 3.15 3.04 3iwpJ1 PHE 166 HB3 -0.03 0.00 0.02 -0.04 3.06 3.00 3iwpJ1 PHE 166 HD2 -0.11 0.08 -0.15 -0.04 7.28 7.06 3iwpJ1 PHE 166 HE2 -0.47 -0.05 -0.15 -0.04 7.38 6.67 3iwpJ1 PHE 166 HZ 0.13 -0.08 -0.09 -0.04 7.32 7.23 3iwpJ1 GLU 167 H 0.11 0.25 0.36 -0.55 8.60 8.77 3iwpJ1 GLU 167 HA 0.06 0.21 0.69 -0.75 4.29 4.49 3iwpJ1 GLU 167 HB2 0.10 -0.05 0.06 -0.04 2.09 2.16 3iwpJ1 GLU 167 HB3 0.06 0.03 0.17 -0.04 1.99 2.21 3iwpJ1 GLU 167 HG2 0.06 -0.10 0.33 -0.04 2.34 2.59 3iwpJ1 GLU 167 HG3 0.08 -0.03 0.15 -0.04 2.34 2.49 3iwpJ1 ARG 168 H 0.14 0.24 0.15 -0.55 8.46 8.44 3iwpJ1 ARG 168 HA 0.01 0.33 0.99 -0.75 4.34 4.91 3iwpJ1 ARG 168 HB2 0.09 -0.03 -0.09 -0.04 1.90 1.84 3iwpJ1 ARG 168 HB3 0.01 -0.04 -0.16 -0.04 1.80 1.57 3iwpJ1 ARG 168 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 3iwpJ1 ARG 168 HG3 0.04 0.12 -0.43 -0.04 1.67 1.35 3iwpJ1 ARG 168 HD2 -0.02 -0.06 -0.21 -0.04 3.22 2.90 3iwpJ1 ARG 168 HD3 -0.01 0.01 -0.16 -0.04 3.22 3.02 3iwpJ1 VAL 169 H -0.07 0.71 0.32 -0.55 8.24 8.64 3iwpJ1 VAL 169 HA -0.09 0.33 0.94 -0.75 4.13 4.56 3iwpJ1 VAL 169 HB -0.31 -0.04 0.04 -0.04 2.12 1.77 3iwpJ1 VAL 169 HG13 -0.51 -0.01 -0.18 -0.04 0.97 0.24 3iwpJ1 VAL 169 HG23 -0.20 -0.00 -0.21 -0.04 0.95 0.49 3iwpJ1 LEU 170 H -0.07 0.65 0.25 -0.55 8.37 8.65 3iwpJ1 LEU 170 HA -0.07 0.27 0.80 -0.75 4.35 4.60 3iwpJ1 LEU 170 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 3iwpJ1 LEU 170 HB3 -0.06 -0.20 -0.02 -0.04 1.64 1.32 3iwpJ1 LEU 170 HG -0.26 0.03 -0.13 -0.04 1.64 1.24 3iwpJ1 LEU 170 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.40 3iwpJ1 LEU 170 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.71 3iwpJ1 THR 171 H -0.03 0.78 0.26 -0.55 8.28 8.75 3iwpJ1 THR 171 HA 0.09 0.04 0.71 -0.75 4.39 4.47 3iwpJ1 THR 171 HB -0.29 0.11 -0.38 -0.04 4.32 3.72 3iwpJ1 THR 171 HG23 -0.08 0.05 -0.23 -0.04 1.22 0.91 3iwpJ1 SER 172 H 0.10 0.07 0.15 -0.55 8.46 8.24 3iwpJ1 SER 172 HA 0.05 0.18 0.84 -0.75 4.49 4.81 3iwpJ1 SER 172 HB2 0.04 0.00 -0.11 -0.04 3.95 3.84 3iwpJ1 SER 172 HB3 0.05 0.24 0.11 -0.04 3.93 4.29 3iwpJ1 GLY 173 H 0.13 0.00 -0.02 -0.55 8.43 7.99 3iwpJ1 GLY 173 HA2 0.11 0.05 0.19 -0.51 4.01 3.85 3iwpJ1 GLY 173 HA3 0.06 0.27 0.71 -0.51 4.01 4.54 3iwpJ1 CYS 174 H 0.12 -0.11 0.05 -0.55 8.50 8.01 3iwpJ1 CYS 174 HA 0.03 0.08 0.39 -0.75 4.58 4.32 3iwpJ1 CYS 174 HB2 -0.01 0.14 0.05 -0.04 2.97 3.11 3iwpJ1 CYS 174 HB3 -0.03 0.09 0.27 -0.04 2.97 3.26 3iwpJ1 ASP 175 H 0.04 0.04 -0.55 -0.55 8.40 7.38 3iwpJ1 ASP 175 HA 0.02 0.19 0.73 -0.75 4.63 4.81 3iwpJ1 ASP 175 HB2 0.02 0.21 -0.37 -0.04 2.71 2.52 3iwpJ1 ASP 175 HB3 0.02 0.00 -0.25 -0.04 2.70 2.43 3iwpJ1 SER 176 H 0.02 0.16 0.08 -0.55 8.46 8.17 3iwpJ1 SER 176 HA 0.02 0.07 0.26 -0.75 4.49 4.09 3iwpJ1 SER 176 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 3iwpJ1 SER 176 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3iwpJ1 SER 177 H 0.02 0.10 -0.19 -0.55 8.46 7.85 3iwpJ1 SER 177 HA 0.03 0.20 0.81 -0.75 4.49 4.78 3iwpJ1 SER 177 HB2 0.01 -0.29 0.16 -0.04 3.95 3.79 3iwpJ1 SER 177 HB3 0.02 0.18 -0.19 -0.04 3.93 3.90 3iwpJ1 ALA 178 H 0.02 -0.16 0.11 -0.55 8.40 7.82 3iwpJ1 ALA 178 HA 0.03 0.24 0.34 -0.75 4.34 4.19 3iwpJ1 ALA 178 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 3iwpJ1 LEU 179 H -0.00 0.00 -0.11 -0.55 8.37 7.72 3iwpJ1 LEU 179 HA -0.01 0.15 0.33 -0.75 4.35 4.08 3iwpJ1 LEU 179 HB2 -0.01 -0.11 0.07 -0.04 1.64 1.55 3iwpJ1 LEU 179 HB3 -0.01 0.08 -0.12 -0.04 1.64 1.56 3iwpJ1 LEU 179 HG -0.02 -0.06 0.00 -0.04 1.64 1.52 3iwpJ1 LEU 179 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3iwpJ1 LEU 179 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 3iwpJ1 GLU 180 H 0.01 -0.04 -0.36 -0.55 8.60 7.66 3iwpJ1 GLU 180 HA 0.01 0.09 0.32 -0.75 4.29 3.95 3iwpJ1 GLU 180 HB2 0.01 -0.09 0.02 -0.04 2.09 2.00 3iwpJ1 GLU 180 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 3iwpJ1 GLU 180 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 3iwpJ1 GLU 180 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 3iwpJ1 GLY 181 H 0.02 0.42 -0.23 -0.55 8.43 8.09 3iwpJ1 GLY 181 HA2 0.02 0.12 0.80 -0.51 4.01 4.44 3iwpJ1 GLY 181 HA3 0.03 0.15 0.55 -0.51 4.01 4.23 3iwpJ1 LEU 182 H 0.01 0.36 -0.50 -0.55 8.37 7.69 3iwpJ1 LEU 182 HA 0.01 0.01 0.30 -0.75 4.35 3.91 3iwpJ1 LEU 182 HB2 0.00 0.20 0.26 -0.04 1.64 2.06 3iwpJ1 LEU 182 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 3iwpJ1 LEU 182 HG -0.01 -0.14 -0.07 -0.04 1.64 1.38 3iwpJ1 LEU 182 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 3iwpJ1 LEU 182 HD23 -0.00 0.05 -0.13 -0.04 0.89 0.76 3iwpJ1 PRO 183 HA 0.01 0.12 0.51 -0.51 4.44 4.56 3iwpJ1 PRO 183 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 3iwpJ1 PRO 183 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 3iwpJ1 PRO 183 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 3iwpJ1 PRO 183 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 3iwpJ1 PRO 183 HD2 0.01 0.13 -0.08 -0.04 3.68 3.70 3iwpJ1 PRO 183 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 3iwpJ1 LEU 184 H 0.02 0.23 -0.22 -0.55 8.37 7.86 3iwpJ1 LEU 184 HA 0.02 0.01 0.43 -0.75 4.35 4.06 3iwpJ1 LEU 184 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 3iwpJ1 LEU 184 HB3 0.05 0.08 0.10 -0.04 1.64 1.83 3iwpJ1 LEU 184 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 3iwpJ1 LEU 184 HD13 0.10 -0.06 -0.18 -0.04 0.93 0.75 3iwpJ1 LEU 184 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 3iwpJ1 ILE 185 H 0.03 0.48 -0.29 -0.55 8.25 7.92 3iwpJ1 ILE 185 HA 0.03 -0.04 0.50 -0.75 4.18 3.92 3iwpJ1 ILE 185 HB 0.02 0.23 0.15 -0.04 1.89 2.25 3iwpJ1 ILE 185 HG12 0.03 -0.13 -0.22 -0.04 1.49 1.13 3iwpJ1 ILE 185 HG13 0.05 0.06 -0.18 -0.04 1.21 1.09 3iwpJ1 ILE 185 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 3iwpJ1 ILE 185 HD13 0.03 -0.04 -0.38 -0.04 0.88 0.45 3iwpJ1 LYS 186 H 0.01 0.76 0.19 -0.55 8.42 8.82 3iwpJ1 LYS 186 HA 0.01 0.11 0.52 -0.75 4.32 4.21 3iwpJ1 LYS 186 HB2 0.01 0.15 0.27 -0.04 1.87 2.25 3iwpJ1 LYS 186 HB3 0.01 0.03 0.28 -0.04 1.79 2.07 3iwpJ1 LYS 186 HG2 0.01 -0.07 -0.16 -0.04 1.46 1.19 3iwpJ1 LYS 186 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 3iwpJ1 LYS 186 HD2 0.01 0.17 0.06 -0.04 1.69 1.88 3iwpJ1 LYS 186 HD3 0.01 -0.08 0.04 -0.04 1.68 1.60 3iwpJ1 LYS 186 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 3iwpJ1 LYS 186 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3iwpJ1 ARG 187 H 0.02 0.61 -0.24 -0.55 8.46 8.30 3iwpJ1 ARG 187 HA 0.01 0.03 0.50 -0.75 4.34 4.12 3iwpJ1 ARG 187 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 3iwpJ1 ARG 187 HB3 0.02 -0.05 -0.05 -0.04 1.80 1.68 3iwpJ1 ARG 187 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 3iwpJ1 ARG 187 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 3iwpJ1 ARG 187 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3iwpJ1 ARG 187 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 3iwpJ1 LEU 188 H 0.03 0.42 -0.15 -0.55 8.37 8.12 3iwpJ1 LEU 188 HA 0.03 -0.00 0.38 -0.75 4.35 3.99 3iwpJ1 LEU 188 HB2 0.01 0.09 0.15 -0.04 1.64 1.84 3iwpJ1 LEU 188 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.53 3iwpJ1 LEU 188 HG 0.08 0.21 0.09 -0.04 1.64 1.98 3iwpJ1 LEU 188 HD13 0.15 -0.05 -0.10 -0.04 0.93 0.89 3iwpJ1 LEU 188 HD23 0.16 -0.05 -0.15 -0.04 0.89 0.81 3iwpJ1 ILE 189 H 0.01 0.66 -0.15 -0.55 8.25 8.22 3iwpJ1 ILE 189 HA -0.00 -0.02 0.38 -0.75 4.18 3.78 3iwpJ1 ILE 189 HB 0.01 0.18 0.15 -0.04 1.89 2.19 3iwpJ1 ILE 189 HG12 0.01 -0.07 0.03 -0.04 1.49 1.42 3iwpJ1 ILE 189 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.07 3iwpJ1 ILE 189 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 3iwpJ1 ILE 189 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 3iwpJ1 GLU 190 H 0.01 0.45 -0.09 -0.55 8.60 8.42 3iwpJ1 GLU 190 HA 0.01 0.05 0.78 -0.75 4.29 4.38 3iwpJ1 GLU 190 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 3iwpJ1 GLU 190 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 3iwpJ1 GLU 190 HG2 0.01 0.34 0.26 -0.04 2.34 2.90 3iwpJ1 GLU 190 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3iwpJ1 GLN 191 H 0.01 0.52 -0.17 -0.55 8.47 8.28 3iwpJ1 GLN 191 HA 0.01 0.02 0.55 -0.75 4.36 4.19 3iwpJ1 GLN 191 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 3iwpJ1 GLN 191 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 3iwpJ1 GLN 191 HG2 0.01 0.02 0.19 -0.04 2.40 2.57 3iwpJ1 GLN 191 HG3 0.01 -0.06 0.07 -0.04 2.39 2.37 3iwpJ1 GLN 191 HE21 0.03 0.50 0.25 -0.04 6.97 7.70 3iwpJ1 GLN 191 HE22 0.02 -0.04 0.07 -0.04 7.69 7.70 3iwpJ1 ALA 192 H 0.00 0.02 -0.93 -0.55 8.40 6.96 3iwpJ1 ALA 192 HA 0.00 0.13 0.87 -0.75 4.34 4.59 3iwpJ1 ALA 192 HB3 -0.01 0.05 0.06 -0.04 1.41 1.48 3iwpJ1 LYS 193 H 0.00 0.23 0.09 -0.55 8.42 8.20 3iwpJ1 LYS 193 HA 0.00 0.04 0.39 -0.75 4.32 4.01 3iwpJ1 LYS 193 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 3iwpJ1 LYS 193 HB3 0.00 -0.04 0.18 -0.04 1.79 1.89 3iwpJ1 LYS 193 HG2 0.00 0.24 0.08 -0.04 1.46 1.74 3iwpJ1 LYS 193 HG3 0.00 -0.01 -0.28 -0.04 1.46 1.14 3iwpJ1 LYS 193 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 3iwpJ1 LYS 193 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 3iwpJ1 LYS 193 HE2 0.00 0.21 0.07 -0.04 2.99 3.24 3iwpJ1 LYS 193 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 3iwpJ1 GLY 194 H 0.00 0.14 -0.12 -0.55 8.43 7.91 3iwpJ1 GLY 194 HA2 0.01 -0.01 0.25 -0.51 4.01 3.74 3iwpJ1 GLY 194 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 3iwpJ1 ARG 195 H 0.00 0.36 -0.69 -0.55 8.46 7.57 3iwpJ1 ARG 195 HA 0.01 -0.01 0.33 -0.75 4.34 3.90 3iwpJ1 ARG 195 HB2 0.00 0.02 0.17 -0.04 1.90 2.05 3iwpJ1 ARG 195 HB3 0.01 -0.03 0.03 -0.04 1.80 1.76 3iwpJ1 ARG 195 HG2 0.00 -0.08 0.04 -0.04 1.67 1.59 3iwpJ1 ARG 195 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 3iwpJ1 ARG 195 HD2 0.00 0.23 0.08 -0.04 3.22 3.49 3iwpJ1 ARG 195 HD3 0.00 -0.07 0.11 -0.04 3.22 3.22 3iwpJ1 ILE 196 H 0.00 0.08 -0.00 -0.55 8.25 7.77 3iwpJ1 ILE 196 HA 0.02 0.27 0.80 -0.75 4.18 4.51 3iwpJ1 ILE 196 HB 0.03 0.05 -0.19 -0.04 1.89 1.75 3iwpJ1 ILE 196 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.32 3iwpJ1 ILE 196 HG13 -0.03 -0.05 -0.47 -0.04 1.21 0.63 3iwpJ1 ILE 196 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 3iwpJ1 ILE 196 HD13 -0.01 -0.04 -0.32 -0.04 0.88 0.47 3iwpJ1 VAL 197 H 0.01 0.95 0.36 -0.55 8.24 9.02 3iwpJ1 VAL 197 HA -0.00 0.08 0.52 -0.75 4.13 3.98 3iwpJ1 VAL 197 HB 0.01 -0.05 0.10 -0.04 2.12 2.13 3iwpJ1 VAL 197 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.82 3iwpJ1 VAL 197 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 3iwpJ1 VAL 198 H -0.01 0.20 0.19 -0.55 8.24 8.06 3iwpJ1 VAL 198 HA -0.11 0.10 0.82 -0.75 4.13 4.19 3iwpJ1 VAL 198 HB -0.03 0.00 0.13 -0.04 2.12 2.19 3iwpJ1 VAL 198 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 3iwpJ1 VAL 198 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.67 3iwpJ1 MET 199 H -0.07 0.81 0.29 -0.55 8.47 8.95 3iwpJ1 MET 199 HA 0.03 0.41 0.92 -0.75 4.52 5.13 3iwpJ1 MET 199 HB2 -0.04 0.09 0.01 -0.04 2.15 2.18 3iwpJ1 MET 199 HB3 0.02 -0.09 -0.17 -0.04 2.03 1.74 3iwpJ1 MET 199 HG2 0.01 0.10 -0.36 -0.04 2.63 2.34 3iwpJ1 MET 199 HG3 -0.02 -0.01 -0.30 -0.04 2.56 2.19 3iwpJ1 MET 199 HE3 -0.06 -0.03 -0.33 -0.04 2.10 1.65 3iwpJ1 PRO 200 HA 0.03 0.21 0.63 -0.51 4.44 4.80 3iwpJ1 PRO 200 HB2 0.07 -0.10 0.06 -0.04 2.28 2.27 3iwpJ1 PRO 200 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 3iwpJ1 PRO 200 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 3iwpJ1 PRO 200 HG3 0.03 0.06 0.00 -0.04 2.03 2.08 3iwpJ1 PRO 200 HD2 0.12 0.22 0.42 -0.04 3.68 4.40 3iwpJ1 PRO 200 HD3 0.05 0.40 0.29 -0.04 3.65 4.34 3iwpJ1 GLY 201 H 0.05 0.89 0.42 -0.55 8.43 9.25 3iwpJ1 GLY 201 HA2 0.16 0.23 0.60 -0.51 4.01 4.50 3iwpJ1 GLY 201 HA3 0.11 0.00 0.29 -0.51 4.01 3.91 3iwpJ1 GLY 202 H 0.11 0.23 0.03 -0.55 8.43 8.25 3iwpJ1 GLY 202 HA2 0.06 0.20 0.37 -0.51 4.01 4.13 3iwpJ1 GLY 202 HA3 0.04 -0.18 0.64 -0.51 4.01 4.00 3iwpJ1 GLY 203 H 0.02 -0.13 0.12 -0.55 8.43 7.90 3iwpJ1 GLY 203 HA2 0.02 0.31 0.89 -0.51 4.01 4.72 3iwpJ1 GLY 203 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 3iwpJ1 ILE 204 H 0.03 0.11 -0.17 -0.55 8.25 7.67 3iwpJ1 ILE 204 HA -0.02 -0.04 0.42 -0.75 4.18 3.78 3iwpJ1 ILE 204 HB 0.05 0.09 0.08 -0.04 1.89 2.07 3iwpJ1 ILE 204 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 3iwpJ1 ILE 204 HG13 0.05 -0.23 -0.03 -0.04 1.21 0.96 3iwpJ1 ILE 204 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.63 3iwpJ1 ILE 204 HD13 0.09 0.11 -0.16 -0.04 0.88 0.88 3iwpJ1 THR 205 H -0.05 0.05 0.33 -0.55 8.28 8.07 3iwpJ1 THR 205 HA -0.02 0.26 0.77 -0.75 4.39 4.64 3iwpJ1 THR 205 HB -0.02 -0.16 0.07 -0.04 4.32 4.17 3iwpJ1 THR 205 HG23 -0.01 -0.03 0.14 -0.04 1.22 1.27 3iwpJ1 ASP 206 H -0.03 0.27 0.17 -0.55 8.40 8.26 3iwpJ1 ASP 206 HA -0.06 0.12 0.46 -0.75 4.63 4.39 3iwpJ1 ASP 206 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 3iwpJ1 ASP 206 HB3 -0.02 0.02 0.12 -0.04 2.70 2.79 3iwpJ1 ARG 207 H -0.04 -0.04 -0.48 -0.55 8.46 7.35 3iwpJ1 ARG 207 HA -0.04 0.27 0.81 -0.75 4.34 4.63 3iwpJ1 ARG 207 HB2 -0.02 0.06 0.09 -0.04 1.90 1.99 3iwpJ1 ARG 207 HB3 -0.02 0.08 0.02 -0.04 1.80 1.83 3iwpJ1 ARG 207 HG2 -0.02 -0.21 -0.02 -0.04 1.67 1.38 3iwpJ1 ARG 207 HG3 -0.02 0.04 -0.10 -0.04 1.67 1.55 3iwpJ1 ARG 207 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.19 3iwpJ1 ARG 207 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.17 3iwpJ1 ASN 208 H -0.06 0.20 -0.14 -0.55 8.53 7.98 3iwpJ1 ASN 208 HA -0.05 0.22 0.81 -0.75 4.76 4.99 3iwpJ1 ASN 208 HB2 -0.06 -0.49 0.39 -0.04 2.88 2.68 3iwpJ1 ASN 208 HB3 -0.06 0.03 0.02 -0.04 2.79 2.73 3iwpJ1 ASN 208 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 3iwpJ1 ASN 208 HD22 -0.03 -0.08 -0.01 -0.04 7.74 7.59 3iwpJ1 LEU 209 H -0.12 0.39 0.12 -0.55 8.37 8.21 3iwpJ1 LEU 209 HA -0.27 0.02 0.10 -0.75 4.35 3.44 3iwpJ1 LEU 209 HB2 -0.19 0.03 0.13 -0.04 1.64 1.57 3iwpJ1 LEU 209 HB3 -0.24 0.07 0.00 -0.04 1.64 1.44 3iwpJ1 LEU 209 HG -0.43 -0.06 -0.09 -0.04 1.64 1.01 3iwpJ1 LEU 209 HD13 -0.32 0.01 -0.05 -0.04 0.93 0.52 3iwpJ1 LEU 209 HD23 -1.22 0.00 -0.12 -0.04 0.89 -0.48 3iwpJ1 GLN 210 H -0.12 0.13 -0.15 -0.55 8.47 7.79 3iwpJ1 GLN 210 HA -0.14 0.11 0.25 -0.75 4.36 3.83 3iwpJ1 GLN 210 HB2 -0.08 0.01 0.04 -0.04 2.15 2.09 3iwpJ1 GLN 210 HB3 -0.06 0.00 -0.05 -0.04 2.02 1.87 3iwpJ1 GLN 210 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.30 3iwpJ1 GLN 210 HG3 -0.05 0.11 0.01 -0.04 2.39 2.41 3iwpJ1 GLN 210 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3iwpJ1 GLN 210 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.68 3iwpJ1 ARG 211 H -0.08 0.12 -0.35 -0.55 8.46 7.61 3iwpJ1 ARG 211 HA -0.04 0.09 0.41 -0.75 4.34 4.05 3iwpJ1 ARG 211 HB2 -0.05 0.03 0.05 -0.04 1.90 1.89 3iwpJ1 ARG 211 HB3 -0.04 -0.01 -0.09 -0.04 1.80 1.62 3iwpJ1 ARG 211 HG2 -0.02 0.03 0.02 -0.04 1.67 1.65 3iwpJ1 ARG 211 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.55 3iwpJ1 ARG 211 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3iwpJ1 ARG 211 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3iwpJ1 ILE 212 H -0.10 0.42 -0.20 -0.55 8.25 7.82 3iwpJ1 ILE 212 HA -0.05 0.08 0.36 -0.75 4.18 3.82 3iwpJ1 ILE 212 HB -0.13 0.04 -0.04 -0.04 1.89 1.71 3iwpJ1 ILE 212 HG12 -0.03 -0.02 -0.20 -0.04 1.49 1.20 3iwpJ1 ILE 212 HG13 -0.06 0.09 -0.08 -0.04 1.21 1.12 3iwpJ1 ILE 212 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.66 3iwpJ1 ILE 212 HD13 -0.05 -0.08 -0.15 -0.04 0.88 0.55 3iwpJ1 LEU 213 H -0.17 0.62 -0.04 -0.55 8.37 8.23 3iwpJ1 LEU 213 HA -0.09 0.05 0.50 -0.75 4.35 4.05 3iwpJ1 LEU 213 HB2 -0.23 -0.03 0.15 -0.04 1.64 1.49 3iwpJ1 LEU 213 HB3 -0.22 0.12 0.02 -0.04 1.64 1.52 3iwpJ1 LEU 213 HG -0.46 -0.03 -0.04 -0.04 1.64 1.06 3iwpJ1 LEU 213 HD13 -0.95 0.01 -0.09 -0.04 0.93 -0.14 3iwpJ1 LEU 213 HD23 -0.31 0.04 -0.16 -0.04 0.89 0.42 3iwpJ1 GLU 214 H -0.05 0.33 0.08 -0.55 8.60 8.41 3iwpJ1 GLU 214 HA 0.04 0.05 0.36 -0.75 4.29 3.98 3iwpJ1 GLU 214 HB2 -0.02 0.10 0.09 -0.04 2.09 2.22 3iwpJ1 GLU 214 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 3iwpJ1 GLU 214 HG2 0.04 0.02 0.08 -0.04 2.34 2.44 3iwpJ1 GLU 214 HG3 -0.01 0.01 0.16 -0.04 2.34 2.46 3iwpJ1 GLY 215 H -0.02 0.15 -0.92 -0.55 8.43 7.09 3iwpJ1 GLY 215 HA2 -0.00 0.03 0.52 -0.51 4.01 4.04 3iwpJ1 GLY 215 HA3 -0.01 0.10 0.30 -0.51 4.01 3.88 3iwpJ1 SER 216 H 0.01 0.56 -0.08 -0.55 8.46 8.41 3iwpJ1 SER 216 HA 0.01 0.09 0.78 -0.75 4.49 4.62 3iwpJ1 SER 216 HB2 0.01 -0.10 -0.00 -0.04 3.95 3.83 3iwpJ1 SER 216 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 3iwpJ1 GLY 217 H 0.04 0.56 0.22 -0.55 8.43 8.70 3iwpJ1 GLY 217 HA2 0.09 0.03 0.26 -0.51 4.01 3.87 3iwpJ1 GLY 217 HA3 0.05 0.05 0.46 -0.51 4.01 4.05 3iwpJ1 ALA 218 H 0.06 0.04 -0.11 -0.55 8.40 7.84 3iwpJ1 ALA 218 HA 0.08 0.08 0.60 -0.75 4.34 4.35 3iwpJ1 ALA 218 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3iwpJ1 THR 219 H 0.12 0.07 0.22 -0.55 8.28 8.15 3iwpJ1 THR 219 HA 0.48 0.20 0.80 -0.75 4.39 5.11 3iwpJ1 THR 219 HB 0.06 0.05 0.02 -0.04 4.32 4.41 3iwpJ1 THR 219 HG23 0.06 -0.02 0.11 -0.04 1.22 1.33 3iwpJ1 GLU 220 H 0.11 0.09 0.18 -0.55 8.60 8.43 3iwpJ1 GLU 220 HA 0.09 0.31 1.11 -0.75 4.29 5.04 3iwpJ1 GLU 220 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.98 3iwpJ1 GLU 220 HB3 -0.05 0.02 -0.04 -0.04 1.99 1.88 3iwpJ1 GLU 220 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 3iwpJ1 GLU 220 HG3 0.05 -0.06 -0.07 -0.04 2.34 2.21 3iwpJ1 PHE 221 H -0.28 0.68 0.39 -0.55 8.34 8.58 3iwpJ1 PHE 221 HA 0.01 0.17 0.84 -0.75 4.62 4.88 3iwpJ1 PHE 221 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.07 3iwpJ1 PHE 221 HB3 -0.06 0.05 -0.23 -0.04 3.06 2.79 3iwpJ1 PHE 221 HD2 -0.09 0.05 -0.32 -0.04 7.28 6.88 3iwpJ1 PHE 221 HE2 -0.10 -0.01 -0.22 -0.04 7.38 7.02 3iwpJ1 PHE 221 HZ -0.07 0.01 -0.25 -0.04 7.32 6.97 3iwpJ1 HIS 222 H 0.23 0.75 0.27 -0.55 8.41 9.11 3iwpJ1 HIS 222 HA -0.11 0.28 0.99 -0.75 4.63 5.04 3iwpJ1 HIS 222 HB2 -0.04 -0.01 -0.16 -0.04 3.26 3.01 3iwpJ1 HIS 222 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 3iwpJ1 HIS 222 HD2 0.01 -0.15 -0.19 -0.04 6.97 6.59 3iwpJ1 HIS 222 HE1 -0.01 -0.04 -0.19 -0.04 7.75 7.46 3iwpJ1 CYS 223 H -0.41 0.75 0.38 -0.55 8.50 8.68 3iwpJ1 CYS 223 HA -0.13 0.08 0.64 -0.75 4.58 4.41 3iwpJ1 CYS 223 HB2 -0.00 -0.03 0.11 -0.04 2.97 3.00 3iwpJ1 CYS 223 HB3 0.12 0.03 -0.22 -0.04 2.97 2.86 3iwpJ1 SER 224 H -0.06 0.22 -0.02 -0.55 8.46 8.06 3iwpJ1 SER 224 HA -0.09 0.12 0.51 -0.75 4.49 4.28 3iwpJ1 SER 224 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 3iwpJ1 SER 224 HB3 -0.06 0.06 0.06 -0.04 3.93 3.95 3iwpJ1 ALA 225 H -0.04 0.20 -0.02 -0.55 8.40 8.00 3iwpJ1 ALA 225 HA -0.01 0.11 0.60 -0.75 4.34 4.28 3iwpJ1 ALA 225 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 3iwpJ1 ARG 226 H -0.01 0.38 0.29 -0.55 8.46 8.57 3iwpJ1 ARG 226 HA -0.00 0.13 0.91 -0.75 4.34 4.62 3iwpJ1 ARG 226 HB2 -0.00 0.05 -0.06 -0.04 1.90 1.85 3iwpJ1 ARG 226 HB3 0.00 -0.07 -0.18 -0.04 1.80 1.52 3iwpJ1 ARG 226 HG2 -0.00 -0.09 -0.42 -0.04 1.67 1.12 3iwpJ1 ARG 226 HG3 -0.01 0.01 -0.41 -0.04 1.67 1.22 3iwpJ1 ARG 226 HD2 0.00 0.00 -0.19 -0.04 3.22 2.99 3iwpJ1 ARG 226 HD3 0.00 -0.02 -0.26 -0.04 3.22 2.90 3iwpJ1 SER 227 H 0.00 0.58 0.27 -0.55 8.46 8.77 3iwpJ1 SER 227 HA 0.00 0.07 0.42 -0.75 4.49 4.22 3iwpJ1 SER 227 HB2 0.00 0.12 0.04 -0.04 3.95 4.07 3iwpJ1 SER 227 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 3iwpJ1 THR 228 H 0.00 0.10 0.16 -0.55 8.28 7.99 3iwpJ1 THR 228 HA 0.01 0.28 0.71 -0.75 4.39 4.64 3iwpJ1 THR 228 HB 0.01 0.04 0.12 -0.04 4.32 4.45 3iwpJ1 THR 228 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 3iwpJ1 ARG 229 H 0.01 0.42 0.35 -0.55 8.46 8.69 3iwpJ1 ARG 229 HA 0.01 0.16 0.63 -0.75 4.34 4.39 3iwpJ1 ARG 229 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 3iwpJ1 ARG 229 HB3 0.02 0.09 -0.09 -0.04 1.80 1.78 3iwpJ1 ARG 229 HG2 0.01 0.00 0.10 -0.04 1.67 1.74 3iwpJ1 ARG 229 HG3 0.01 0.12 -0.02 -0.04 1.67 1.73 3iwpJ1 ARG 229 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3iwpJ1 ARG 229 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3iwpJ1 ASP 230 H 0.01 0.15 0.13 -0.55 8.40 8.15 3iwpJ1 ASP 230 HA 0.04 0.16 0.90 -0.75 4.63 4.98 3iwpJ1 ASP 230 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 3iwpJ1 ASP 230 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 3iwpJ1 SER 231 H 0.07 0.63 0.31 -0.55 8.46 8.92 3iwpJ1 SER 231 HA 0.04 0.00 0.39 -0.75 4.49 4.17 3iwpJ1 SER 231 HB2 0.09 -0.06 0.01 -0.04 3.95 3.95 3iwpJ1 SER 231 HB3 0.10 0.07 -0.05 -0.04 3.93 4.00 3iwpJ1 GLY 232 H 0.04 0.11 0.10 -0.55 8.43 8.13 3iwpJ1 GLY 232 HA2 0.02 0.15 0.42 -0.51 4.01 4.09 3iwpJ1 GLY 232 HA3 0.03 -0.01 0.36 -0.51 4.01 3.88 3iwpJ1 MET 233 H 0.05 0.21 -0.87 -0.55 8.47 7.31 3iwpJ1 MET 233 HA 0.07 0.07 0.82 -0.75 4.52 4.72 3iwpJ1 MET 233 HB2 0.07 0.02 0.01 -0.04 2.15 2.21 3iwpJ1 MET 233 HB3 0.06 0.10 -0.10 -0.04 2.03 2.04 3iwpJ1 MET 233 HG2 0.10 -0.10 -0.14 -0.04 2.63 2.45 3iwpJ1 MET 233 HG3 0.20 0.03 -0.02 -0.04 2.56 2.72 3iwpJ1 MET 233 HE3 0.13 0.03 0.04 -0.04 2.10 2.26 3iwpJ1 LYS 234 H 0.10 0.10 0.09 -0.55 8.42 8.17 3iwpJ1 LYS 234 HA -0.13 0.18 0.68 -0.75 4.32 4.29 3iwpJ1 LYS 234 HB2 0.07 -0.05 0.13 -0.04 1.87 1.98 3iwpJ1 LYS 234 HB3 -0.43 0.01 -0.00 -0.04 1.79 1.32 3iwpJ1 LYS 234 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.34 3iwpJ1 LYS 234 HG3 -0.00 0.02 -0.12 -0.04 1.46 1.32 3iwpJ1 LYS 234 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 3iwpJ1 LYS 234 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 3iwpJ1 LYS 234 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.92 3iwpJ1 LYS 234 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 3iwpJ1 PHE 235 H 0.30 0.03 0.06 -0.55 8.34 8.17 3iwpJ1 PHE 235 HA -0.05 0.12 0.58 -0.75 4.62 4.52 3iwpJ1 PHE 235 HB2 -0.01 -0.02 0.15 -0.04 3.15 3.23 3iwpJ1 PHE 235 HB3 -0.01 0.04 0.01 -0.04 3.06 3.05 3iwpJ1 PHE 235 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.23 3iwpJ1 PHE 235 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 3iwpJ1 PHE 235 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 3iwpJ1 ARG 236 H -0.04 0.25 0.16 -0.55 8.46 8.28 3iwpJ1 ARG 236 HA -0.01 0.12 0.88 -0.75 4.34 4.58 3iwpJ1 ARG 236 HB2 -0.40 -0.00 -0.13 -0.04 1.90 1.33 3iwpJ1 ARG 236 HB3 -1.18 0.00 -0.10 -0.04 1.80 0.48 3iwpJ1 ARG 236 HG2 -0.20 -0.10 -1.35 -0.04 1.67 -0.02 3iwpJ1 ARG 236 HG3 -0.27 0.20 -0.41 -0.04 1.67 1.15 3iwpJ1 ARG 236 HD2 -0.95 -0.08 -0.16 -0.04 3.22 1.99 3iwpJ1 ARG 236 HD3 -0.25 0.46 -0.19 -0.04 3.22 3.19 3iwpJ1 ASN 237 H 0.20 0.21 0.14 -0.55 8.53 8.54 3iwpJ1 ASN 237 HA 0.06 0.15 0.85 -0.75 4.76 5.07 3iwpJ1 ASN 237 HB2 0.07 0.03 -0.03 -0.04 2.88 2.91 3iwpJ1 ASN 237 HB3 0.11 0.01 0.10 -0.04 2.79 2.96 3iwpJ1 ASN 237 HD21 0.04 0.01 -0.08 -0.04 7.03 6.96 3iwpJ1 ASN 237 HD22 0.06 0.01 -0.04 -0.04 7.74 7.73 3iwpJ1 SER 238 H 0.06 0.18 0.04 -0.55 8.46 8.19 3iwpJ1 SER 238 HA 0.15 0.20 0.70 -0.75 4.49 4.78 3iwpJ1 SER 238 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 3iwpJ1 SER 238 HB3 0.06 0.02 0.05 -0.04 3.93 4.02 3iwpJ1 SER 239 H 0.06 0.38 -0.06 -0.55 8.46 8.30 3iwpJ1 SER 239 HA 0.02 0.14 0.26 -0.75 4.49 4.16 3iwpJ1 SER 239 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 3iwpJ1 SER 239 HB3 0.02 0.15 0.05 -0.04 3.93 4.12 3iwpJ1 SER 249 HA 0.01 -0.00 0.21 -0.75 4.49 3.96 3iwpJ1 SER 249 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 3iwpJ1 SER 249 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 3iwpJ1 GLU 250 H -0.05 0.21 0.35 -0.55 8.60 8.57 3iwpJ1 GLU 250 HA -0.16 0.09 0.56 -0.75 4.29 4.03 3iwpJ1 GLU 250 HB2 -0.65 0.03 0.33 -0.04 2.09 1.76 3iwpJ1 GLU 250 HB3 -0.40 0.01 0.22 -0.04 1.99 1.78 3iwpJ1 GLU 250 HG2 -0.11 0.00 -0.17 -0.04 2.34 2.02 3iwpJ1 GLU 250 HG3 -0.08 -0.05 -1.15 -0.04 2.34 1.02 3iwpJ1 TYR 251 H 0.05 0.14 -0.31 -0.55 8.29 7.62 3iwpJ1 TYR 251 HA 0.01 0.22 0.89 -0.75 4.56 4.93 3iwpJ1 TYR 251 HB2 0.00 0.03 0.04 -0.04 3.06 3.09 3iwpJ1 TYR 251 HB3 0.01 -0.02 0.19 -0.04 2.98 3.12 3iwpJ1 TYR 251 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 3iwpJ1 TYR 251 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 3iwpJ1 SER 252 H 0.02 0.28 -0.21 -0.55 8.46 8.00 3iwpJ1 SER 252 HA 0.05 0.22 1.12 -0.75 4.49 5.13 3iwpJ1 SER 252 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 3iwpJ1 SER 252 HB3 0.04 -0.02 0.02 -0.04 3.93 3.92 3iwpJ1 LEU 253 H 0.02 0.63 0.42 -0.55 8.37 8.89 3iwpJ1 LEU 253 HA 0.01 0.19 0.86 -0.75 4.35 4.65 3iwpJ1 LEU 253 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 3iwpJ1 LEU 253 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 3iwpJ1 LEU 253 HG 0.03 0.02 -0.54 -0.04 1.64 1.11 3iwpJ1 LEU 253 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.72 3iwpJ1 LEU 253 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3iwpJ1 LYS 254 H 0.01 0.23 0.06 -0.55 8.42 8.15 3iwpJ1 LYS 254 HA 0.01 0.16 0.75 -0.75 4.32 4.48 3iwpJ1 LYS 254 HB2 0.00 0.04 -0.16 -0.04 1.87 1.72 3iwpJ1 LYS 254 HB3 0.00 -0.03 0.13 -0.04 1.79 1.84 3iwpJ1 LYS 254 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 3iwpJ1 LYS 254 HG3 0.00 -0.02 -0.20 -0.04 1.46 1.20 3iwpJ1 LYS 254 HD2 0.00 0.03 -0.11 -0.04 1.69 1.58 3iwpJ1 LYS 254 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 3iwpJ1 LYS 254 HE2 0.00 -0.03 -0.22 -0.04 2.99 2.70 3iwpJ1 LYS 254 HE3 0.00 0.00 -0.27 -0.04 2.99 2.69 3iwpJ1 VAL 255 H 0.00 0.53 0.11 -0.55 8.24 8.33 3iwpJ1 VAL 255 HA 0.00 0.08 0.90 -0.75 4.13 4.37 3iwpJ1 VAL 255 HB 0.01 0.09 -0.04 -0.04 2.12 2.14 3iwpJ1 VAL 255 HG13 0.00 0.02 -0.22 -0.04 0.97 0.72 3iwpJ1 VAL 255 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.63 3iwpJ1 THR 256 H 0.00 0.05 0.13 -0.55 8.28 7.91 3iwpJ1 THR 256 HA -0.01 0.16 0.55 -0.75 4.39 4.33 3iwpJ1 THR 256 HB -0.01 0.11 -0.04 -0.04 4.32 4.33 3iwpJ1 THR 256 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 3iwpJ1 ASP 257 H -0.00 0.50 0.33 -0.55 8.40 8.68 3iwpJ1 ASP 257 HA 0.00 0.09 0.53 -0.75 4.63 4.50 3iwpJ1 ASP 257 HB2 0.00 0.12 0.02 -0.04 2.71 2.80 3iwpJ1 ASP 257 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 3iwpJ1 VAL 258 H 0.00 0.20 0.16 -0.55 8.24 8.05 3iwpJ1 VAL 258 HA 0.00 0.17 0.35 -0.75 4.13 3.89 3iwpJ1 VAL 258 HB 0.00 0.00 0.13 -0.04 2.12 2.21 3iwpJ1 VAL 258 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 3iwpJ1 VAL 258 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 3iwpJ1 THR 259 H 0.00 0.03 -0.22 -0.55 8.28 7.55 3iwpJ1 THR 259 HA 0.00 0.18 0.43 -0.75 4.39 4.25 3iwpJ1 THR 259 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 3iwpJ1 THR 259 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 3iwpJ1 LYS 260 H 0.00 0.12 -0.09 -0.55 8.42 7.89 3iwpJ1 LYS 260 HA 0.00 0.10 0.55 -0.75 4.32 4.22 3iwpJ1 LYS 260 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.93 3iwpJ1 LYS 260 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 3iwpJ1 LYS 260 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 3iwpJ1 LYS 260 HG3 -0.00 0.06 -0.10 -0.04 1.46 1.38 3iwpJ1 LYS 260 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 3iwpJ1 LYS 260 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 3iwpJ1 LYS 260 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 3iwpJ1 LYS 260 HE3 -0.00 -0.01 -0.28 -0.04 2.99 2.65 3iwpJ1 VAL 261 H 0.00 0.35 -0.39 -0.55 8.24 7.65 3iwpJ1 VAL 261 HA 0.01 0.00 0.72 -0.75 4.13 4.11 3iwpJ1 VAL 261 HB -0.00 0.12 0.06 -0.04 2.12 2.26 3iwpJ1 VAL 261 HG13 -0.01 0.07 -0.22 -0.04 0.97 0.78 3iwpJ1 VAL 261 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 3iwpJ1 ARG 262 H 0.01 0.31 -0.12 -0.55 8.46 8.10 3iwpJ1 ARG 262 HA 0.01 0.35 0.52 -0.75 4.34 4.47 3iwpJ1 ARG 262 HB2 0.01 0.16 0.30 -0.04 1.90 2.33 3iwpJ1 ARG 262 HB3 0.01 -0.00 0.15 -0.04 1.80 1.92 3iwpJ1 ARG 262 HG2 0.01 -0.09 0.06 -0.04 1.67 1.60 3iwpJ1 ARG 262 HG3 0.01 0.09 0.14 -0.04 1.67 1.87 3iwpJ1 ARG 262 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 3iwpJ1 ARG 262 HD3 0.01 0.11 0.09 -0.04 3.22 3.38 3iwpJ1 THR 263 H 0.01 0.08 -0.35 -0.55 8.28 7.46 3iwpJ1 THR 263 HA 0.00 0.13 0.57 -0.75 4.39 4.34 3iwpJ1 THR 263 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 3iwpJ1 THR 263 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 3iwpJ1 LEU 264 H 0.02 0.35 -0.07 -0.55 8.37 8.13 3iwpJ1 LEU 264 HA -0.02 -0.06 0.36 -0.75 4.35 3.87 3iwpJ1 LEU 264 HB2 0.07 0.16 0.14 -0.04 1.64 1.97 3iwpJ1 LEU 264 HB3 0.17 0.04 -0.11 -0.04 1.64 1.71 3iwpJ1 LEU 264 HG 0.08 0.01 -0.03 -0.04 1.64 1.65 3iwpJ1 LEU 264 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 3iwpJ1 LEU 264 HD23 -0.00 0.07 0.06 -0.04 0.89 0.97 3iwpJ1 ASN 265 H 0.05 0.49 -0.34 -0.55 8.53 8.19 3iwpJ1 ASN 265 HA 0.12 0.01 0.34 -0.75 4.76 4.48 3iwpJ1 ASN 265 HB2 0.04 0.22 0.07 -0.04 2.88 3.17 3iwpJ1 ASN 265 HB3 0.04 0.07 0.02 -0.04 2.79 2.88 3iwpJ1 ASN 265 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 3iwpJ1 ASN 265 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 3iwpJ1 ALA 266 H 0.02 0.33 -0.29 -0.55 8.40 7.92 3iwpJ1 ALA 266 HA 0.03 0.05 0.57 -0.75 4.34 4.23 3iwpJ1 ALA 266 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3iwpJ1 ILE 267 H -0.01 0.63 -0.05 -0.55 8.25 8.27 3iwpJ1 ILE 267 HA -0.02 0.02 0.45 -0.75 4.18 3.88 3iwpJ1 ILE 267 HB -0.07 0.08 0.13 -0.04 1.89 1.99 3iwpJ1 ILE 267 HG12 -0.03 -0.01 0.04 -0.04 1.49 1.44 3iwpJ1 ILE 267 HG13 -0.02 0.09 0.02 -0.04 1.21 1.25 3iwpJ1 ILE 267 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 3iwpJ1 ILE 267 HD13 -0.05 -0.04 0.02 -0.04 0.88 0.77 3iwpJ1 ALA 268 H -0.03 0.44 -0.25 -0.55 8.40 8.01 3iwpJ1 ALA 268 HA -0.17 0.01 0.40 -0.75 4.34 3.82 3iwpJ1 ALA 268 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 3iwpJ1 LYS 269 H 0.08 0.33 -0.17 -0.55 8.42 8.10 3iwpJ1 LYS 269 HA 0.15 0.08 0.43 -0.75 4.32 4.23 3iwpJ1 LYS 269 HB2 0.08 0.05 0.12 -0.04 1.87 2.08 3iwpJ1 LYS 269 HB3 0.06 0.05 0.20 -0.04 1.79 2.05 3iwpJ1 LYS 269 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 3iwpJ1 LYS 269 HG3 0.04 -0.02 -0.35 -0.04 1.46 1.10 3iwpJ1 LYS 269 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 3iwpJ1 LYS 269 HD3 0.06 0.04 0.05 -0.04 1.68 1.79 3iwpJ1 LYS 269 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 3iwpJ1 LYS 269 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 3iwpJ1 ASN 270 H 0.04 0.50 -0.14 -0.55 8.53 8.39 3iwpJ1 ASN 270 HA 0.03 -0.01 0.40 -0.75 4.76 4.43 3iwpJ1 ASN 270 HB2 0.01 0.09 0.06 -0.04 2.88 3.01 3iwpJ1 ASN 270 HB3 0.01 -0.08 0.15 -0.04 2.79 2.83 3iwpJ1 ASN 270 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.91 3iwpJ1 ASN 270 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 3iwpJ1 ILE 271 H 0.10 0.35 -0.92 -0.55 8.25 7.22 3iwpJ1 ILE 271 HA 0.06 0.05 0.78 -0.75 4.18 4.32 3iwpJ1 ILE 271 HB 0.25 0.21 0.21 -0.04 1.89 2.53 3iwpJ1 ILE 271 HG12 0.01 -0.08 0.00 -0.04 1.49 1.38 3iwpJ1 ILE 271 HG13 0.01 0.27 0.00 -0.04 1.21 1.44 3iwpJ1 ILE 271 HG23 0.12 -0.04 0.07 -0.04 0.93 1.04 3iwpJ1 ILE 271 HD13 -0.12 -0.07 -0.00 -0.04 0.88 0.65 3iwpJ1 LEU 272 H 0.04 0.20 -0.55 -0.55 8.37 7.51 3iwpJ1 LEU 272 HA 0.02 0.07 0.13 -0.75 4.35 3.82 3iwpJ1 LEU 272 HB2 0.02 0.22 -0.06 -0.04 1.64 1.78 3iwpJ1 LEU 272 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 3iwpJ1 LEU 272 HG -0.01 -0.08 0.05 -0.04 1.64 1.56 3iwpJ1 LEU 272 HD13 -0.04 -0.00 0.06 -0.04 0.93 0.91 3iwpJ1 LEU 272 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85