============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 2 1.000 -18.162 2.810 -26.765 -99.200 -91.000 TYR 22 0.840 -5.642 -7.269 -19.753 -99.200 -91.000 PHE 28 1.000 -12.589 -12.965 -21.315 -99.200 -91.000 PHE 31 1.000 -13.637 -7.305 -18.394 -99.200 -91.000 TRP 47 1.040 -15.644 -8.804 -28.791 -99.200 -91.000 TRP6 47 1.020 -17.737 -9.501 -29.657 -99.200 -91.000 TYR 55 0.840 -19.657 -25.918 -37.626 -99.200 -91.000 TYR 63 0.840 -12.603 -13.545 -38.111 -99.200 -91.000 PHE 69 1.000 -8.961 -9.180 -36.136 -99.200 -91.000 PHE 73 1.000 3.730 -18.396 -32.012 -99.200 -91.000 TYR 81 0.840 6.435 -20.073 -36.395 -99.200 -91.000 HIS 85 0.900 3.009 -19.902 -42.314 -99.200 -91.000 TRP 88 1.040 -5.835 -19.293 -36.830 -99.200 -91.000 TRP6 88 1.020 -8.201 -19.503 -36.812 -99.200 -91.000 HIS 94 0.900 -12.928 -12.996 -47.453 -99.200 -91.000 TYR 95 0.840 -15.031 -13.180 -42.733 -99.200 -91.000 PHE 116 1.000 5.505 -29.403 -21.610 -99.200 -91.000 HIS 120 0.900 4.258 -33.487 -21.833 -99.200 -91.000 TYR 143 0.840 7.035 -13.268 -30.914 -99.200 -91.000 PHE 158 1.000 -5.086 -8.794 -23.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wblC1 ARG 5 HA 0.11 -0.03 0.23 -0.75 4.34 3.89 2wblC1 PHE 6 H 0.19 0.27 0.14 -0.55 8.34 8.39 2wblC1 PHE 6 HA 0.03 0.14 0.91 -0.75 4.62 4.94 2wblC1 PHE 6 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 2wblC1 PHE 6 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 2wblC1 PHE 6 HD2 0.03 -0.02 -0.17 -0.04 7.28 7.07 2wblC1 PHE 6 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 2wblC1 PHE 6 HZ 0.00 -0.06 -0.04 -0.04 7.32 7.19 2wblC1 ILE 7 H 0.12 0.70 0.33 -0.55 8.25 8.86 2wblC1 ILE 7 HA 0.08 0.26 1.08 -0.75 4.18 4.85 2wblC1 ILE 7 HB 0.09 -0.10 0.08 -0.04 1.89 1.91 2wblC1 ILE 7 HG12 0.04 0.18 -0.15 -0.04 1.49 1.51 2wblC1 ILE 7 HG13 0.05 -0.12 -0.46 -0.04 1.21 0.64 2wblC1 ILE 7 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.69 2wblC1 ILE 7 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 2wblC1 LYS 8 H 0.04 0.27 0.21 -0.55 8.42 8.39 2wblC1 LYS 8 HA 0.21 0.21 1.08 -0.75 4.32 5.07 2wblC1 LYS 8 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2wblC1 LYS 8 HB3 -0.10 0.11 0.29 -0.04 1.79 2.05 2wblC1 LYS 8 HG2 -0.34 -0.10 -0.28 -0.04 1.46 0.69 2wblC1 LYS 8 HG3 -0.31 -0.02 -0.09 -0.04 1.46 1.00 2wblC1 LYS 8 HD2 -0.49 -0.09 -0.11 -0.04 1.69 0.95 2wblC1 LYS 8 HD3 -0.40 0.18 -0.36 -0.04 1.68 1.06 2wblC1 LYS 8 HE2 -0.87 0.01 -0.21 -0.04 2.99 1.88 2wblC1 LYS 8 HE3 -3.28 -0.16 -0.16 -0.04 2.99 -0.65 2wblC1 CYS 9 H 0.27 0.85 0.33 -0.55 8.50 9.40 2wblC1 CYS 9 HA 0.00 0.32 1.03 -0.75 4.58 5.18 2wblC1 CYS 9 HB2 0.12 0.01 -0.14 -0.04 2.97 2.92 2wblC1 CYS 9 HB3 0.24 0.01 0.08 -0.04 2.97 3.26 2wblC1 VAL 10 H 0.04 0.64 0.37 -0.55 8.24 8.73 2wblC1 VAL 10 HA 0.26 0.14 1.06 -0.75 4.13 4.84 2wblC1 VAL 10 HB 0.46 -0.04 0.08 -0.04 2.12 2.58 2wblC1 VAL 10 HG13 0.19 0.01 -0.19 -0.04 0.97 0.93 2wblC1 VAL 10 HG23 -0.11 0.10 -0.15 -0.04 0.95 0.75 2wblC1 THR 11 H 0.15 0.60 0.29 -0.55 8.28 8.78 2wblC1 THR 11 HA 0.01 0.14 0.87 -0.75 4.39 4.67 2wblC1 THR 11 HB 0.01 -0.15 0.24 -0.04 4.32 4.38 2wblC1 THR 11 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.05 2wblC1 VAL 12 H -0.09 0.80 0.38 -0.55 8.24 8.78 2wblC1 VAL 12 HA -0.30 0.11 0.96 -0.75 4.13 4.15 2wblC1 VAL 12 HB -0.41 -0.02 0.08 -0.04 2.12 1.73 2wblC1 VAL 12 HG13 -0.06 0.05 -0.32 -0.04 0.97 0.60 2wblC1 VAL 12 HG23 -0.51 -0.01 -0.14 -0.04 0.95 0.25 2wblC1 GLY 13 H -1.04 0.25 0.23 -0.55 8.43 7.32 2wblC1 GLY 13 HA2 -1.15 0.04 0.36 -0.51 4.01 2.75 2wblC1 GLY 13 HA3 -0.30 0.27 0.82 -0.51 4.01 4.29 2wblC1 ASP 14 H 0.18 0.19 0.19 -0.55 8.40 8.41 2wblC1 ASP 14 HA 0.48 0.10 0.28 -0.75 4.63 4.74 2wblC1 ASP 14 HB2 0.21 -0.03 0.18 -0.04 2.71 3.04 2wblC1 ASP 14 HB3 0.18 0.09 0.20 -0.04 2.70 3.13 2wblC1 GLY 15 H 0.16 0.18 0.14 -0.55 8.43 8.37 2wblC1 GLY 15 HA2 0.07 0.05 0.82 -0.51 4.01 4.44 2wblC1 GLY 15 HA3 0.09 0.12 0.33 -0.51 4.01 4.04 2wblC1 ALA 16 H 0.05 0.14 0.14 -0.55 8.40 8.17 2wblC1 ALA 16 HA 0.03 -0.01 0.30 -0.75 4.34 3.91 2wblC1 ALA 16 HB3 0.04 0.07 0.04 -0.04 1.41 1.52 2wblC1 VAL 17 H 0.03 -0.05 -0.35 -0.55 8.24 7.32 2wblC1 VAL 17 HA 0.02 0.19 0.69 -0.75 4.13 4.28 2wblC1 VAL 17 HB 0.03 0.11 -0.30 -0.04 2.12 1.92 2wblC1 VAL 17 HG13 -0.02 0.02 -0.45 -0.04 0.97 0.47 2wblC1 VAL 17 HG23 0.10 0.04 -0.10 -0.04 0.95 0.95 2wblC1 GLY 18 H -0.00 -0.06 0.03 -0.55 8.43 7.85 2wblC1 GLY 18 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 2wblC1 GLY 18 HA3 -0.04 0.23 0.69 -0.51 4.01 4.38 2wblC1 LYS 19 H -0.03 0.04 -0.08 -0.55 8.42 7.80 2wblC1 LYS 19 HA -0.06 0.17 0.28 -0.75 4.32 3.96 2wblC1 LYS 19 HB2 -0.03 -0.11 0.11 -0.04 1.87 1.80 2wblC1 LYS 19 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.71 2wblC1 LYS 19 HG2 -0.08 0.11 -0.19 -0.04 1.46 1.26 2wblC1 LYS 19 HG3 -0.08 -0.00 -0.16 -0.04 1.46 1.18 2wblC1 LYS 19 HD2 -0.20 0.02 -0.30 -0.04 1.69 1.17 2wblC1 LYS 19 HD3 -0.09 0.12 -0.20 -0.04 1.68 1.48 2wblC1 LYS 19 HE2 -0.03 -0.19 -0.01 -0.04 2.99 2.72 2wblC1 LYS 19 HE3 -0.06 -0.10 -0.10 -0.04 2.99 2.68 2wblC1 THR 20 H -0.02 0.03 -0.11 -0.55 8.28 7.63 2wblC1 THR 20 HA -0.10 0.15 0.37 -0.75 4.39 4.05 2wblC1 THR 20 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 2wblC1 THR 20 HG23 0.07 0.08 -0.22 -0.04 1.22 1.11 2wblC1 CYS 21 H -0.03 -0.01 -0.20 -0.55 8.50 7.71 2wblC1 CYS 21 HA -0.02 0.11 0.40 -0.75 4.58 4.31 2wblC1 CYS 21 HB2 -0.03 -0.01 0.08 -0.04 2.97 2.97 2wblC1 CYS 21 HB3 -0.02 0.02 -0.05 -0.04 2.97 2.87 2wblC1 MET 22 H -0.05 0.62 -0.23 -0.55 8.47 8.26 2wblC1 MET 22 HA -0.01 -0.05 0.40 -0.75 4.52 4.11 2wblC1 MET 22 HB2 -0.03 -0.10 -0.01 -0.04 2.15 1.97 2wblC1 MET 22 HB3 -0.03 0.22 0.08 -0.04 2.03 2.26 2wblC1 MET 22 HG2 0.18 0.08 -0.28 -0.04 2.63 2.58 2wblC1 MET 22 HG3 0.08 -0.08 -0.06 -0.04 2.56 2.47 2wblC1 MET 22 HE3 -0.13 0.03 -0.11 -0.04 2.10 1.84 2wblC1 LEU 23 H -0.17 0.31 -0.19 -0.55 8.37 7.78 2wblC1 LEU 23 HA -0.25 0.06 0.37 -0.75 4.35 3.78 2wblC1 LEU 23 HB2 -0.84 0.02 0.14 -0.04 1.64 0.92 2wblC1 LEU 23 HB3 -1.96 0.04 -0.06 -0.04 1.64 -0.37 2wblC1 LEU 23 HG -0.12 -0.03 -0.01 -0.04 1.64 1.43 2wblC1 LEU 23 HD13 -0.25 -0.00 -0.10 -0.04 0.93 0.54 2wblC1 LEU 23 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 2wblC1 ILE 24 H -0.17 0.62 0.01 -0.55 8.25 8.16 2wblC1 ILE 24 HA 0.07 0.02 0.43 -0.75 4.18 3.95 2wblC1 ILE 24 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 2wblC1 ILE 24 HG12 0.21 0.06 -0.01 -0.04 1.49 1.71 2wblC1 ILE 24 HG13 0.07 0.08 -0.04 -0.04 1.21 1.29 2wblC1 ILE 24 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 2wblC1 ILE 24 HD13 0.06 -0.04 -0.08 -0.04 0.88 0.78 2wblC1 SER 25 H -0.04 0.63 -0.25 -0.55 8.46 8.25 2wblC1 SER 25 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2wblC1 SER 25 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.93 2wblC1 SER 25 HB3 0.01 0.10 0.23 -0.04 3.93 4.23 2wblC1 TYR 26 H 0.02 0.57 -0.07 -0.55 8.29 8.26 2wblC1 TYR 26 HA -0.13 -0.07 0.17 -0.75 4.56 3.77 2wblC1 TYR 26 HB2 -0.24 -0.08 0.03 -0.04 3.06 2.73 2wblC1 TYR 26 HB3 -0.52 0.06 0.11 -0.04 2.98 2.58 2wblC1 TYR 26 HD2 -0.46 -0.05 -0.12 -0.04 7.15 6.48 2wblC1 TYR 26 HE2 -0.16 -0.02 -0.07 -0.04 6.85 6.56 2wblC1 THR 27 H -0.18 0.44 -0.28 -0.55 8.28 7.71 2wblC1 THR 27 HA -0.51 0.05 0.46 -0.75 4.39 3.63 2wblC1 THR 27 HB -0.17 0.02 0.15 -0.04 4.32 4.27 2wblC1 THR 27 HG23 -0.76 -0.01 -0.09 -0.04 1.22 0.33 2wblC1 GLY 28 H -0.12 0.23 0.07 -0.55 8.43 8.07 2wblC1 GLY 28 HA2 -0.09 0.05 0.28 -0.51 4.01 3.74 2wblC1 GLY 28 HA3 -0.07 -0.04 0.22 -0.51 4.01 3.61 2wblC1 PRO 37 HA 0.01 0.01 0.12 -0.51 4.44 4.07 2wblC1 THR 38 H 0.02 0.14 0.04 -0.55 8.28 7.93 2wblC1 THR 38 HA 0.03 0.09 0.57 -0.75 4.39 4.33 2wblC1 VAL 39 H 0.04 0.37 0.27 -0.55 8.24 8.37 2wblC1 VAL 39 HA 0.06 0.13 0.99 -0.75 4.13 4.55 2wblC1 VAL 39 HB 0.01 0.01 0.03 -0.04 2.12 2.13 2wblC1 VAL 39 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2wblC1 VAL 39 HG23 0.01 0.10 -0.25 -0.04 0.95 0.78 2wblC1 PHE 40 H 0.16 0.16 0.05 -0.55 8.34 8.15 2wblC1 PHE 40 HA -0.03 0.21 0.92 -0.75 4.62 4.96 2wblC1 PHE 40 HB2 -0.02 -0.07 -0.02 -0.04 3.15 2.99 2wblC1 PHE 40 HB3 -0.00 -0.10 0.13 -0.04 3.06 3.04 2wblC1 PHE 40 HD2 -0.04 -0.10 -0.15 -0.04 7.28 6.95 2wblC1 PHE 40 HE2 -0.12 0.04 -0.20 -0.04 7.38 7.05 2wblC1 PHE 40 HZ -0.11 0.01 -0.07 -0.04 7.32 7.11 2wblC1 ASP 41 H -0.33 0.17 0.04 -0.55 8.40 7.74 2wblC1 ASP 41 HA -0.16 0.08 0.73 -0.75 4.63 4.52 2wblC1 ASP 41 HB2 -0.22 0.01 0.05 -0.04 2.71 2.51 2wblC1 ASP 41 HB3 -0.18 0.10 0.06 -0.04 2.70 2.63 2wblC1 ASN 42 H -0.26 0.08 0.15 -0.55 8.53 7.95 2wblC1 ASN 42 HA -0.34 0.13 0.55 -0.75 4.76 4.35 2wblC1 ASN 42 HB2 -0.39 -0.06 0.16 -0.04 2.88 2.54 2wblC1 ASN 42 HB3 -0.60 0.07 -0.03 -0.04 2.79 2.19 2wblC1 ASN 42 HD21 -2.23 -0.00 0.01 -0.04 7.03 4.76 2wblC1 ASN 42 HD22 -1.39 0.02 -0.01 -0.04 7.74 6.32 2wblC1 PHE 43 H -0.02 0.42 0.38 -0.55 8.34 8.56 2wblC1 PHE 43 HA -0.20 0.14 0.92 -0.75 4.62 4.73 2wblC1 PHE 43 HB2 -0.47 0.08 -0.06 -0.04 3.15 2.66 2wblC1 PHE 43 HB3 -0.00 -0.06 0.12 -0.04 3.06 3.08 2wblC1 PHE 43 HD2 -0.04 -0.03 -0.13 -0.04 7.28 7.04 2wblC1 PHE 43 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.20 2wblC1 PHE 43 HZ -0.07 0.01 -0.08 -0.04 7.32 7.15 2wblC1 SER 44 H -0.79 0.25 0.19 -0.55 8.46 7.56 2wblC1 SER 44 HA -0.15 0.54 1.05 -0.75 4.49 5.18 2wblC1 SER 44 HB2 -0.11 -0.05 -0.24 -0.04 3.95 3.50 2wblC1 SER 44 HB3 -0.17 -0.05 0.03 -0.04 3.93 3.70 2wblC1 ALA 45 H -0.13 0.52 0.31 -0.55 8.40 8.55 2wblC1 ALA 45 HA -0.21 0.09 0.60 -0.75 4.34 4.06 2wblC1 ALA 45 HB3 -0.11 0.02 0.02 -0.04 1.41 1.29 2wblC1 ASN 46 H -0.07 0.10 0.15 -0.55 8.53 8.16 2wblC1 ASN 46 HA -0.06 0.26 0.81 -0.75 4.76 5.02 2wblC1 ASN 46 HB2 -0.05 -0.06 0.14 -0.04 2.88 2.88 2wblC1 ASN 46 HB3 -0.04 0.01 -0.07 -0.04 2.79 2.65 2wblC1 ASN 46 HD21 -0.06 0.02 -0.04 -0.04 7.03 6.91 2wblC1 ASN 46 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 2wblC1 VAL 47 H -0.02 0.74 0.40 -0.55 8.24 8.81 2wblC1 VAL 47 HA 0.01 0.11 0.65 -0.75 4.13 4.14 2wblC1 VAL 47 HB 0.04 0.00 0.06 -0.04 2.12 2.18 2wblC1 VAL 47 HG13 0.07 0.03 -0.23 -0.04 0.97 0.79 2wblC1 VAL 47 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 2wblC1 VAL 48 H 0.01 0.13 0.08 -0.55 8.24 7.91 2wblC1 VAL 48 HA -0.00 0.21 0.89 -0.75 4.13 4.47 2wblC1 VAL 48 HB -0.00 0.08 -0.19 -0.04 2.12 1.97 2wblC1 VAL 48 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2wblC1 VAL 48 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 2wblC1 VAL 49 H 0.00 0.73 0.18 -0.55 8.24 8.61 2wblC1 VAL 49 HA 0.02 0.09 0.78 -0.75 4.13 4.27 2wblC1 VAL 49 HB 0.01 0.06 -0.00 -0.04 2.12 2.15 2wblC1 VAL 49 HG13 0.02 0.01 -0.07 -0.04 0.97 0.88 2wblC1 VAL 49 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 2wblC1 ASP 50 H 0.01 0.14 0.01 -0.55 8.40 8.02 2wblC1 ASP 50 HA 0.01 -0.01 0.30 -0.75 4.63 4.17 2wblC1 GLY 51 H 0.00 -0.00 -0.43 -0.55 8.43 7.46 2wblC1 GLY 51 HA2 0.00 -0.07 0.31 -0.51 4.01 3.74 2wblC1 GLY 51 HA3 0.00 0.20 0.95 -0.51 4.01 4.66 2wblC1 SER 52 H -0.00 0.35 0.05 -0.55 8.46 8.31 2wblC1 SER 52 HA -0.01 0.15 0.91 -0.75 4.49 4.80 2wblC1 SER 52 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2wblC1 SER 52 HB3 -0.01 0.08 0.07 -0.04 3.93 4.03 2wblC1 THR 53 H -0.02 0.13 0.18 -0.55 8.28 8.02 2wblC1 THR 53 HA -0.02 0.13 0.85 -0.75 4.39 4.60 2wblC1 THR 53 HB -0.04 0.01 -0.08 -0.04 4.32 4.18 2wblC1 THR 53 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2wblC1 VAL 54 H -0.03 0.60 0.39 -0.55 8.24 8.65 2wblC1 VAL 54 HA -0.10 0.32 0.94 -0.75 4.13 4.53 2wblC1 VAL 54 HB -0.03 0.02 -0.11 -0.04 2.12 1.95 2wblC1 VAL 54 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 2wblC1 VAL 54 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 2wblC1 ASN 55 H -0.26 0.51 0.10 -0.55 8.53 8.34 2wblC1 ASN 55 HA -0.13 0.12 0.88 -0.75 4.76 4.89 2wblC1 ASN 55 HB2 -0.64 0.14 0.13 -0.04 2.88 2.47 2wblC1 ASN 55 HB3 -0.45 -0.05 0.15 -0.04 2.79 2.40 2wblC1 ASN 55 HD21 -0.11 -0.06 -0.11 -0.04 7.03 6.71 2wblC1 ASN 55 HD22 -0.26 0.05 -0.08 -0.04 7.74 7.41 2wblC1 LEU 56 H -0.00 0.68 0.29 -0.55 8.37 8.79 2wblC1 LEU 56 HA 0.10 0.14 0.80 -0.75 4.35 4.64 2wblC1 LEU 56 HB2 0.10 0.00 -0.03 -0.04 1.64 1.67 2wblC1 LEU 56 HB3 0.14 -0.03 0.14 -0.04 1.64 1.85 2wblC1 LEU 56 HG 0.23 -0.03 -0.36 -0.04 1.64 1.45 2wblC1 LEU 56 HD13 0.16 0.01 -0.10 -0.04 0.93 0.96 2wblC1 LEU 56 HD23 0.24 -0.02 -0.13 -0.04 0.89 0.94 2wblC1 GLY 57 H 0.19 0.70 0.38 -0.55 8.43 9.16 2wblC1 GLY 57 HA2 0.15 0.24 1.09 -0.51 4.01 4.98 2wblC1 GLY 57 HA3 0.30 0.01 0.42 -0.51 4.01 4.23 2wblC1 LEU 58 H 0.26 0.79 0.39 -0.55 8.37 9.27 2wblC1 LEU 58 HA 0.40 0.28 1.01 -0.75 4.35 5.28 2wblC1 LEU 58 HB2 0.52 -0.04 0.12 -0.04 1.64 2.20 2wblC1 LEU 58 HB3 0.33 -0.06 -0.02 -0.04 1.64 1.84 2wblC1 LEU 58 HG 0.36 0.03 -0.24 -0.04 1.64 1.74 2wblC1 LEU 58 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.97 2wblC1 LEU 58 HD23 0.32 0.01 -0.13 -0.04 0.89 1.05 2wblC1 TRP 59 H 0.49 0.65 0.42 -0.55 7.97 8.99 2wblC1 TRP 59 HA 0.19 0.07 0.98 -0.75 4.62 5.10 2wblC1 TRP 59 HB2 0.10 0.01 0.11 -0.04 3.23 3.40 2wblC1 TRP 59 HB3 0.08 0.06 0.01 -0.04 3.23 3.34 2wblC1 TRP 59 HD1 0.11 0.08 -0.45 -0.04 7.22 6.92 2wblC1 TRP 59 HE1 0.06 0.00 -0.14 -0.04 10.20 10.08 2wblC1 TRP 59 HE3 0.03 -0.01 -0.07 -0.04 7.59 7.50 2wblC1 TRP 59 HZ2 0.02 0.01 -0.08 -0.04 7.44 7.35 2wblC1 TRP 59 HZ3 0.00 -0.10 -0.08 -0.04 7.13 6.91 2wblC1 TRP 59 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.07 2wblC1 ASP 60 H 0.28 0.18 0.14 -0.55 8.40 8.46 2wblC1 ASP 60 HA 0.10 0.03 0.73 -0.75 4.63 4.74 2wblC1 ASP 60 HB2 0.38 0.08 0.07 -0.04 2.71 3.21 2wblC1 ASP 60 HB3 0.18 0.12 0.10 -0.04 2.70 3.06 2wblC1 THR 61 H 0.03 0.05 0.19 -0.55 8.28 8.00 2wblC1 THR 61 HA 0.06 0.32 0.91 -0.75 4.39 4.93 2wblC1 THR 61 HB -0.08 -0.10 0.23 -0.04 4.32 4.32 2wblC1 THR 61 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2wblC1 ALA 62 H 0.04 0.00 0.05 -0.55 8.40 7.95 2wblC1 ALA 62 HA 0.03 -0.08 0.41 -0.75 4.34 3.94 2wblC1 ALA 62 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 2wblC1 GLY 63 H 0.06 0.02 0.19 -0.55 8.43 8.16 2wblC1 GLY 63 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 2wblC1 GLY 63 HA3 0.08 0.27 0.61 -0.51 4.01 4.46 2wblC1 GLN 64 H 0.07 0.62 -0.23 -0.55 8.47 8.39 2wblC1 GLN 64 HA 0.11 0.23 0.39 -0.75 4.36 4.33 2wblC1 GLN 64 HB2 0.04 0.28 0.19 -0.04 2.15 2.62 2wblC1 GLN 64 HB3 0.16 -0.05 0.01 -0.04 2.02 2.10 2wblC1 GLN 64 HG2 0.07 -0.04 0.10 -0.04 2.40 2.50 2wblC1 GLN 64 HG3 0.01 -0.04 0.10 -0.04 2.39 2.41 2wblC1 GLN 64 HE21 -0.51 -0.02 0.04 -0.04 6.97 6.44 2wblC1 GLN 64 HE22 -0.10 0.10 0.09 -0.04 7.69 7.74 2wblC1 GLU 65 H 0.21 0.08 -0.12 -0.55 8.60 8.22 2wblC1 GLU 65 HA 0.51 0.10 0.26 -0.75 4.29 4.41 2wblC1 GLU 65 HB2 0.21 -0.03 -0.17 -0.04 2.09 2.06 2wblC1 GLU 65 HB3 0.44 -0.03 0.00 -0.04 1.99 2.36 2wblC1 GLU 65 HG2 0.20 0.02 -0.33 -0.04 2.34 2.19 2wblC1 GLU 65 HG3 0.19 0.10 0.06 -0.04 2.34 2.65 2wblC1 ASP 66 H 0.15 0.13 -0.73 -0.55 8.40 7.41 2wblC1 ASP 66 HA 0.11 0.08 0.62 -0.75 4.63 4.68 2wblC1 ASP 66 HB2 0.11 0.15 0.13 -0.04 2.71 3.06 2wblC1 ASP 66 HB3 0.10 0.02 -0.03 -0.04 2.70 2.75 2wblC1 TYR 67 H 0.19 0.43 0.03 -0.55 8.29 8.39 2wblC1 TYR 67 HA 0.04 0.07 0.67 -0.75 4.56 4.58 2wblC1 TYR 67 HB2 0.04 0.06 -0.19 -0.04 3.06 2.92 2wblC1 TYR 67 HB3 0.04 -0.01 0.10 -0.04 2.98 3.06 2wblC1 TYR 67 HD2 0.03 0.06 0.01 -0.04 7.15 7.20 2wblC1 TYR 67 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 2wblC1 ASN 68 H -0.12 0.17 0.10 -0.55 8.53 8.14 2wblC1 ASN 68 HA 0.02 0.12 0.36 -0.75 4.76 4.50 2wblC1 ASN 68 HB2 -0.01 0.05 0.09 -0.04 2.88 2.96 2wblC1 ASN 68 HB3 -0.11 -0.02 0.09 -0.04 2.79 2.71 2wblC1 ASN 68 HD21 0.11 0.04 -0.06 -0.04 7.03 7.08 2wblC1 ASN 68 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2wblC1 ARG 69 H -0.67 0.08 -0.16 -0.55 8.46 7.15 2wblC1 ARG 69 HA -0.13 0.11 0.26 -0.75 4.34 3.83 2wblC1 ARG 69 HB2 -0.50 -0.00 -0.03 -0.04 1.90 1.32 2wblC1 ARG 69 HB3 -0.09 0.04 0.09 -0.04 1.80 1.80 2wblC1 ARG 69 HG2 -0.14 0.04 -0.00 -0.04 1.67 1.52 2wblC1 ARG 69 HG3 -0.44 -0.06 0.03 -0.04 1.67 1.17 2wblC1 ARG 69 HD2 -0.04 0.00 0.00 -0.04 3.22 3.14 2wblC1 ARG 69 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 2wblC1 LEU 70 H -0.06 0.32 -0.73 -0.55 8.37 7.35 2wblC1 LEU 70 HA 0.10 0.04 0.41 -0.75 4.35 4.14 2wblC1 LEU 70 HB2 0.18 0.08 0.07 -0.04 1.64 1.93 2wblC1 LEU 70 HB3 0.08 0.00 -0.06 -0.04 1.64 1.62 2wblC1 LEU 70 HG 0.14 -0.04 -0.01 -0.04 1.64 1.69 2wblC1 LEU 70 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 2wblC1 LEU 70 HD23 0.09 -0.01 0.06 -0.04 0.89 0.99 2wblC1 ARG 71 H -0.03 0.36 -0.19 -0.55 8.46 8.05 2wblC1 ARG 71 HA 0.02 0.21 0.95 -0.75 4.34 4.77 2wblC1 ARG 71 HB2 -0.05 -0.01 0.17 -0.04 1.90 1.97 2wblC1 ARG 71 HB3 0.02 -0.04 0.10 -0.04 1.80 1.83 2wblC1 ARG 71 HG2 0.06 0.13 -0.22 -0.04 1.67 1.59 2wblC1 ARG 71 HG3 0.04 -0.10 -0.40 -0.04 1.67 1.17 2wblC1 ARG 71 HD2 0.05 0.16 -0.24 -0.04 3.22 3.16 2wblC1 ARG 71 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 2wblC1 PRO 72 HA -0.09 0.10 0.35 -0.51 4.44 4.29 2wblC1 PRO 72 HB2 0.00 0.03 -0.06 -0.04 2.28 2.22 2wblC1 PRO 72 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2wblC1 PRO 72 HG2 0.02 0.03 0.03 -0.04 2.03 2.08 2wblC1 PRO 72 HG3 0.01 0.13 0.00 -0.04 2.03 2.13 2wblC1 PRO 72 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 2wblC1 PRO 72 HD3 0.02 0.35 -0.23 -0.04 3.65 3.74 2wblC1 LEU 73 H -0.01 0.09 -0.29 -0.55 8.37 7.62 2wblC1 LEU 73 HA -0.09 0.18 0.62 -0.75 4.35 4.30 2wblC1 LEU 73 HB2 0.22 -0.01 -0.00 -0.04 1.64 1.81 2wblC1 LEU 73 HB3 -0.08 0.08 0.04 -0.04 1.64 1.63 2wblC1 LEU 73 HG 0.11 -0.03 -0.03 -0.04 1.64 1.64 2wblC1 LEU 73 HD13 0.25 0.01 -0.02 -0.04 0.93 1.13 2wblC1 LEU 73 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2wblC1 SER 74 H -0.22 0.26 -0.28 -0.55 8.46 7.68 2wblC1 SER 74 HA -0.16 0.02 0.18 -0.75 4.49 3.78 2wblC1 SER 74 HB2 -0.82 0.09 0.09 -0.04 3.95 3.26 2wblC1 SER 74 HB3 -0.53 -0.02 -0.06 -0.04 3.93 3.28 2wblC1 TYR 75 H -0.33 0.07 -0.37 -0.55 8.29 7.12 2wblC1 TYR 75 HA 0.19 0.17 0.50 -0.75 4.56 4.66 2wblC1 TYR 75 HB2 -0.14 0.03 -0.06 -0.04 3.06 2.85 2wblC1 TYR 75 HB3 0.14 0.05 -0.05 -0.04 2.98 3.09 2wblC1 TYR 75 HD2 -0.57 0.08 -0.18 -0.04 7.15 6.44 2wblC1 TYR 75 HE2 -0.23 -0.03 -0.09 -0.04 6.85 6.46 2wblC1 ARG 76 H -0.11 0.12 -0.17 -0.55 8.46 7.75 2wblC1 ARG 76 HA 0.02 0.04 0.35 -0.75 4.34 4.01 2wblC1 ARG 76 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.94 2wblC1 ARG 76 HB3 -0.12 0.04 0.13 -0.04 1.80 1.81 2wblC1 ARG 76 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 2wblC1 ARG 76 HG3 -0.04 0.05 -0.16 -0.04 1.67 1.48 2wblC1 ARG 76 HD2 0.02 0.02 0.05 -0.04 3.22 3.26 2wblC1 ARG 76 HD3 0.05 0.01 0.04 -0.04 3.22 3.28 2wblC1 GLY 77 H -0.02 0.17 0.23 -0.55 8.43 8.26 2wblC1 GLY 77 HA2 -0.05 0.04 0.34 -0.51 4.01 3.82 2wblC1 GLY 77 HA3 -0.08 -0.03 0.28 -0.51 4.01 3.68 2wblC1 ALA 78 H -0.11 0.25 -0.39 -0.55 8.40 7.61 2wblC1 ALA 78 HA -0.26 -0.02 0.46 -0.75 4.34 3.76 2wblC1 ALA 78 HB3 -0.45 0.01 -0.05 -0.04 1.41 0.88 2wblC1 ASP 79 H -0.18 0.56 0.43 -0.55 8.40 8.66 2wblC1 ASP 79 HA -0.12 0.21 0.98 -0.75 4.63 4.95 2wblC1 ASP 79 HB2 -0.04 -0.05 0.26 -0.04 2.71 2.83 2wblC1 ASP 79 HB3 -0.04 0.09 0.20 -0.04 2.70 2.91 2wblC1 VAL 80 H -0.23 0.32 0.35 -0.55 8.24 8.13 2wblC1 VAL 80 HA -0.18 0.30 0.56 -0.75 4.13 4.06 2wblC1 VAL 80 HB -0.06 0.18 -0.08 -0.04 2.12 2.12 2wblC1 VAL 80 HG13 -0.02 -0.05 -0.14 -0.04 0.97 0.73 2wblC1 VAL 80 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 2wblC1 PHE 81 H -0.01 0.74 0.29 -0.55 8.34 8.81 2wblC1 PHE 81 HA -0.01 0.20 1.06 -0.75 4.62 5.12 2wblC1 PHE 81 HB2 -0.01 0.06 0.10 -0.04 3.15 3.25 2wblC1 PHE 81 HB3 -0.02 -0.10 -0.07 -0.04 3.06 2.83 2wblC1 PHE 81 HD2 0.01 0.08 -0.06 -0.04 7.28 7.26 2wblC1 PHE 81 HE2 0.06 0.14 -0.05 -0.04 7.38 7.48 2wblC1 PHE 81 HZ 0.07 0.06 -0.01 -0.04 7.32 7.40 2wblC1 LEU 82 H 0.11 0.72 0.30 -0.55 8.37 8.94 2wblC1 LEU 82 HA -0.02 0.24 1.07 -0.75 4.35 4.88 2wblC1 LEU 82 HB2 -0.09 -0.13 0.18 -0.04 1.64 1.56 2wblC1 LEU 82 HB3 -0.16 0.01 0.01 -0.04 1.64 1.45 2wblC1 LEU 82 HG -0.09 0.03 -0.26 -0.04 1.64 1.28 2wblC1 LEU 82 HD13 -0.57 -0.03 -0.16 -0.04 0.93 0.14 2wblC1 LEU 82 HD23 -0.21 0.03 -0.14 -0.04 0.89 0.52 2wblC1 LEU 83 H 0.02 0.32 0.08 -0.55 8.37 8.24 2wblC1 LEU 83 HA -0.08 0.20 0.84 -0.75 4.35 4.56 2wblC1 LEU 83 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 2wblC1 LEU 83 HB3 0.05 -0.05 -0.05 -0.04 1.64 1.55 2wblC1 LEU 83 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 2wblC1 LEU 83 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2wblC1 LEU 83 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 2wblC1 ALA 84 H -0.08 0.63 0.48 -0.55 8.40 8.88 2wblC1 ALA 84 HA -0.00 0.42 1.10 -0.75 4.34 5.11 2wblC1 ALA 84 HB3 -0.08 -0.04 -0.09 -0.04 1.41 1.16 2wblC1 PHE 85 H -0.14 0.63 0.42 -0.55 8.34 8.69 2wblC1 PHE 85 HA 0.05 0.04 0.66 -0.75 4.62 4.61 2wblC1 PHE 85 HB2 0.10 -0.10 -0.24 -0.04 3.15 2.87 2wblC1 PHE 85 HB3 0.05 0.10 -0.12 -0.04 3.06 3.05 2wblC1 PHE 85 HD2 0.11 0.13 -0.21 -0.04 7.28 7.27 2wblC1 PHE 85 HE2 0.17 0.01 -0.18 -0.04 7.38 7.34 2wblC1 PHE 85 HZ 0.20 -0.02 -0.12 -0.04 7.32 7.35 2wblC1 SER 86 H 0.22 0.12 0.15 -0.55 8.46 8.41 2wblC1 SER 86 HA -0.08 0.14 0.80 -0.75 4.49 4.60 2wblC1 SER 86 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 2wblC1 SER 86 HB3 0.11 -0.00 0.17 -0.04 3.93 4.17 2wblC1 LEU 87 H -0.07 0.63 0.26 -0.55 8.37 8.64 2wblC1 LEU 87 HA 0.24 0.10 0.42 -0.75 4.35 4.35 2wblC1 LEU 87 HB2 -0.02 0.04 0.00 -0.04 1.64 1.63 2wblC1 LEU 87 HB3 0.06 0.00 0.12 -0.04 1.64 1.79 2wblC1 LEU 87 HG -0.19 -0.06 -0.09 -0.04 1.64 1.26 2wblC1 LEU 87 HD13 -0.06 -0.01 -0.27 -0.04 0.93 0.56 2wblC1 LEU 87 HD23 0.21 0.03 -0.05 -0.04 0.89 1.03 2wblC1 ILE 88 H 0.08 -0.02 -0.53 -0.55 8.25 7.23 2wblC1 ILE 88 HA 0.10 0.38 0.64 -0.75 4.18 4.55 2wblC1 ILE 88 HB 0.20 0.02 0.07 -0.04 1.89 2.13 2wblC1 ILE 88 HG12 0.01 -0.10 -0.04 -0.04 1.49 1.31 2wblC1 ILE 88 HG13 0.09 0.03 -0.17 -0.04 1.21 1.12 2wblC1 ILE 88 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 2wblC1 ILE 88 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 2wblC1 SER 89 H 0.16 0.44 -0.22 -0.55 8.46 8.29 2wblC1 SER 89 HA 0.09 0.19 0.80 -0.75 4.49 4.82 2wblC1 SER 89 HB2 0.10 0.17 0.02 -0.04 3.95 4.20 2wblC1 SER 89 HB3 0.14 -0.07 0.17 -0.04 3.93 4.13 2wblC1 LYS 90 H 0.06 0.31 0.12 -0.55 8.42 8.35 2wblC1 LYS 90 HA 0.04 0.10 0.42 -0.75 4.32 4.13 2wblC1 ALA 91 H 0.06 0.13 -0.07 -0.55 8.40 7.98 2wblC1 ALA 91 HA 0.04 0.13 0.50 -0.75 4.34 4.25 2wblC1 ALA 91 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2wblC1 SER 92 H 0.13 0.11 -0.24 -0.55 8.46 7.91 2wblC1 SER 92 HA 0.15 0.05 0.48 -0.75 4.49 4.42 2wblC1 SER 92 HB2 0.21 -0.05 0.19 -0.04 3.95 4.26 2wblC1 SER 92 HB3 0.16 0.03 0.16 -0.04 3.93 4.24 2wblC1 TYR 93 H 0.22 0.34 -0.17 -0.55 8.29 8.12 2wblC1 TYR 93 HA -0.42 0.03 0.53 -0.75 4.56 3.95 2wblC1 TYR 93 HB2 -0.20 0.02 0.09 -0.04 3.06 2.93 2wblC1 TYR 93 HB3 -0.09 0.15 0.21 -0.04 2.98 3.22 2wblC1 TYR 93 HD2 -0.47 0.01 -0.17 -0.04 7.15 6.47 2wblC1 TYR 93 HE2 -0.14 0.01 -0.18 -0.04 6.85 6.50 2wblC1 GLU 94 H 0.09 0.55 -0.03 -0.55 8.60 8.67 2wblC1 GLU 94 HA -0.21 0.05 0.36 -0.75 4.29 3.75 2wblC1 GLU 94 HB2 -0.02 0.05 0.20 -0.04 2.09 2.28 2wblC1 GLU 94 HB3 -0.10 -0.01 0.06 -0.04 1.99 1.90 2wblC1 GLU 94 HG2 0.17 -0.00 0.03 -0.04 2.34 2.51 2wblC1 GLU 94 HG3 0.14 0.07 0.06 -0.04 2.34 2.57 2wblC1 ASN 95 H -0.07 0.47 -0.20 -0.55 8.53 8.19 2wblC1 ASN 95 HA -0.21 0.00 0.43 -0.75 4.76 4.22 2wblC1 ASN 95 HB2 0.07 0.10 0.16 -0.04 2.88 3.16 2wblC1 ASN 95 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.62 2wblC1 ASN 95 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 2wblC1 ASN 95 HD22 0.07 -0.10 -0.04 -0.04 7.74 7.62 2wblC1 ILE 96 H -0.08 0.41 -0.28 -0.55 8.25 7.75 2wblC1 ILE 96 HA 0.23 -0.04 0.49 -0.75 4.18 4.10 2wblC1 ILE 96 HB -0.23 0.16 0.13 -0.04 1.89 1.91 2wblC1 ILE 96 HG12 0.01 0.28 0.21 -0.04 1.49 1.95 2wblC1 ILE 96 HG13 -0.09 -0.05 -0.02 -0.04 1.21 1.00 2wblC1 ILE 96 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2wblC1 ILE 96 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.87 2wblC1 HIS 97 H -0.37 0.29 -0.16 -0.55 8.41 7.62 2wblC1 HIS 97 HA -0.05 0.15 0.75 -0.75 4.63 4.73 2wblC1 HIS 97 HB2 -0.06 0.04 0.02 -0.04 3.26 3.22 2wblC1 HIS 97 HB3 -0.11 -0.02 0.01 -0.04 3.20 3.04 2wblC1 HIS 97 HD2 -0.24 -0.02 0.03 -0.04 6.97 6.69 2wblC1 HIS 97 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.66 2wblC1 LYS 98 H -0.45 0.47 0.13 -0.55 8.42 8.01 2wblC1 LYS 98 HA -0.01 0.11 0.43 -0.75 4.32 4.10 2wblC1 LYS 99 H -0.22 0.44 -0.04 -0.55 8.42 8.06 2wblC1 LYS 99 HA -0.26 0.23 0.89 -0.75 4.32 4.43 2wblC1 LYS 99 HB2 -0.37 -0.01 -0.06 -0.04 1.87 1.38 2wblC1 LYS 99 HB3 -0.57 -0.04 0.13 -0.04 1.79 1.27 2wblC1 LYS 99 HG2 -2.00 -0.04 -0.23 -0.04 1.46 -0.85 2wblC1 LYS 99 HG3 -0.76 0.03 -0.10 -0.04 1.46 0.59 2wblC1 LYS 99 HD2 -0.42 0.03 -0.03 -0.04 1.69 1.23 2wblC1 LYS 99 HD3 -0.54 -0.07 -0.03 -0.04 1.68 0.99 2wblC1 LYS 99 HE2 -0.35 0.07 -0.02 -0.04 2.99 2.65 2wblC1 LYS 99 HE3 -1.39 -0.08 -0.08 -0.04 2.99 1.39 2wblC1 TRP 100 H -0.12 0.51 0.19 -0.55 7.97 8.01 2wblC1 TRP 100 HA -0.06 0.07 0.43 -0.75 4.62 4.31 2wblC1 TRP 100 HB2 -0.06 0.08 0.16 -0.04 3.23 3.37 2wblC1 TRP 100 HB3 -0.08 -0.01 0.01 -0.04 3.23 3.11 2wblC1 TRP 100 HD1 -0.02 0.03 -0.17 -0.04 7.22 7.01 2wblC1 TRP 100 HE1 0.01 -0.11 -0.19 -0.04 10.20 9.88 2wblC1 TRP 100 HE3 -0.01 0.05 -0.03 -0.04 7.59 7.56 2wblC1 TRP 100 HZ2 0.03 -0.09 -0.16 -0.04 7.44 7.17 2wblC1 TRP 100 HZ3 0.10 0.06 -0.09 -0.04 7.13 7.16 2wblC1 TRP 100 HH2 0.04 -0.03 -0.24 -0.04 7.19 6.92 2wblC1 LEU 101 H 0.07 0.48 0.04 -0.55 8.37 8.42 2wblC1 LEU 101 HA 0.02 0.00 0.44 -0.75 4.35 4.06 2wblC1 LEU 101 HB2 0.04 0.06 0.17 -0.04 1.64 1.86 2wblC1 LEU 101 HB3 0.02 0.13 0.10 -0.04 1.64 1.85 2wblC1 LEU 101 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 2wblC1 LEU 101 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2wblC1 LEU 101 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2wblC1 PRO 102 HA -0.00 0.05 0.31 -0.51 4.44 4.29 2wblC1 PRO 102 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 2wblC1 PRO 102 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 2wblC1 PRO 102 HG2 -0.07 0.23 -0.05 -0.04 2.03 2.10 2wblC1 PRO 102 HG3 -0.03 0.01 -0.00 -0.04 2.03 1.97 2wblC1 PRO 102 HD2 -0.05 -0.06 -0.70 -0.04 3.68 2.83 2wblC1 PRO 102 HD3 -0.01 0.24 -0.06 -0.04 3.65 3.78 2wblC1 GLU 103 H -0.00 0.29 -0.48 -0.55 8.60 7.86 2wblC1 GLU 103 HA 0.08 0.06 0.51 -0.75 4.29 4.18 2wblC1 GLU 103 HB2 0.10 0.14 0.16 -0.04 2.09 2.44 2wblC1 GLU 103 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.84 2wblC1 GLU 103 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 2wblC1 GLU 103 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.29 2wblC1 LEU 104 H -0.12 0.50 0.05 -0.55 8.37 8.26 2wblC1 LEU 104 HA -0.42 0.01 0.38 -0.75 4.35 3.57 2wblC1 LEU 104 HB2 -0.14 0.07 0.08 -0.04 1.64 1.61 2wblC1 LEU 104 HB3 -0.27 0.11 0.00 -0.04 1.64 1.44 2wblC1 LEU 104 HG -0.29 0.10 0.04 -0.04 1.64 1.45 2wblC1 LEU 104 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.51 2wblC1 LEU 104 HD23 -1.52 -0.02 -0.08 -0.04 0.89 -0.77 2wblC1 LYS 105 H -0.02 0.63 -0.18 -0.55 8.42 8.29 2wblC1 LYS 105 HA 0.01 0.04 0.36 -0.75 4.32 3.98 2wblC1 LYS 105 HB2 0.00 0.15 -0.00 -0.04 1.87 1.99 2wblC1 LYS 105 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 2wblC1 LYS 105 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2wblC1 LYS 105 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2wblC1 LYS 105 HD2 0.01 -0.04 -0.22 -0.04 1.69 1.40 2wblC1 LYS 105 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2wblC1 LYS 105 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 2wblC1 LYS 105 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2wblC1 HIS 106 H 0.07 0.19 -0.72 -0.55 8.41 7.40 2wblC1 HIS 106 HA -0.07 0.10 0.83 -0.75 4.63 4.74 2wblC1 HIS 106 HB2 -0.08 0.04 0.10 -0.04 3.26 3.29 2wblC1 HIS 106 HB3 -0.07 0.07 0.21 -0.04 3.20 3.37 2wblC1 HIS 106 HD2 -1.19 -0.02 -0.12 -0.04 6.97 5.60 2wblC1 HIS 106 HE1 -0.13 -0.05 -0.00 -0.04 7.75 7.52 2wblC1 TYR 107 H 0.13 0.46 0.09 -0.55 8.29 8.42 2wblC1 TYR 107 HA -0.11 0.06 0.49 -0.75 4.56 4.25 2wblC1 TYR 107 HB2 -0.17 0.07 0.10 -0.04 3.06 3.02 2wblC1 TYR 107 HB3 0.12 -0.04 -0.05 -0.04 2.98 2.96 2wblC1 TYR 107 HD2 0.09 0.09 0.03 -0.04 7.15 7.32 2wblC1 TYR 107 HE2 0.16 -0.03 -0.01 -0.04 6.85 6.92 2wblC1 ALA 108 H 0.06 0.43 -0.15 -0.55 8.40 8.19 2wblC1 ALA 108 HA 0.08 0.12 0.67 -0.75 4.34 4.45 2wblC1 ALA 108 HB3 0.26 -0.01 0.02 -0.04 1.41 1.64 2wblC1 PRO 109 HA 0.03 0.02 0.54 -0.51 4.44 4.53 2wblC1 PRO 109 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 2wblC1 PRO 109 HB3 -0.00 0.15 0.15 -0.04 2.02 2.27 2wblC1 PRO 109 HG2 -0.01 -0.02 -0.04 -0.04 2.03 1.92 2wblC1 PRO 109 HG3 -0.03 0.04 -0.00 -0.04 2.03 1.99 2wblC1 PRO 109 HD2 -0.01 0.10 -0.08 -0.04 3.68 3.64 2wblC1 PRO 109 HD3 -0.04 0.18 -0.37 -0.04 3.65 3.38 2wblC1 GLY 110 H 0.03 0.09 0.11 -0.55 8.43 8.11 2wblC1 GLY 110 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 2wblC1 GLY 110 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 2wblC1 ILE 111 H 0.07 0.26 -0.65 -0.55 8.25 7.38 2wblC1 ILE 111 HA -0.02 0.23 0.81 -0.75 4.18 4.45 2wblC1 ILE 111 HB 0.13 0.04 0.02 -0.04 1.89 2.04 2wblC1 ILE 111 HG12 0.02 0.06 -0.17 -0.04 1.49 1.36 2wblC1 ILE 111 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.06 2wblC1 ILE 111 HG23 -0.35 0.01 -0.42 -0.04 0.93 0.13 2wblC1 ILE 111 HD13 -0.06 0.02 0.06 -0.04 0.88 0.86 2wblC1 PRO 112 HA 0.03 0.01 0.35 -0.51 4.44 4.32 2wblC1 PRO 112 HB2 -0.00 -0.09 -0.06 -0.04 2.28 2.09 2wblC1 PRO 112 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2wblC1 PRO 112 HG2 -0.04 0.01 0.20 -0.04 2.03 2.15 2wblC1 PRO 112 HG3 -0.02 0.17 0.04 -0.04 2.03 2.18 2wblC1 PRO 112 HD2 -0.05 0.26 0.28 -0.04 3.68 4.13 2wblC1 PRO 112 HD3 -0.01 0.21 0.21 -0.04 3.65 4.01 2wblC1 ILE 113 H 0.05 0.17 0.26 -0.55 8.25 8.18 2wblC1 ILE 113 HA 0.12 0.28 1.08 -0.75 4.18 4.90 2wblC1 ILE 113 HB 0.06 0.01 0.10 -0.04 1.89 2.02 2wblC1 ILE 113 HG12 0.16 -0.07 -0.07 -0.04 1.49 1.47 2wblC1 ILE 113 HG13 0.15 0.19 -0.24 -0.04 1.21 1.28 2wblC1 ILE 113 HG23 0.06 -0.06 -0.20 -0.04 0.93 0.68 2wblC1 ILE 113 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 2wblC1 VAL 114 H 0.04 0.73 0.40 -0.55 8.24 8.85 2wblC1 VAL 114 HA 0.02 0.10 1.04 -0.75 4.13 4.54 2wblC1 VAL 114 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 2wblC1 VAL 114 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 2wblC1 VAL 114 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 2wblC1 LEU 115 H 0.09 0.43 0.25 -0.55 8.37 8.59 2wblC1 LEU 115 HA 0.12 0.15 0.65 -0.75 4.35 4.51 2wblC1 LEU 115 HB2 0.15 0.03 0.13 -0.04 1.64 1.91 2wblC1 LEU 115 HB3 0.46 -0.13 0.12 -0.04 1.64 2.05 2wblC1 LEU 115 HG 0.06 0.03 -0.08 -0.04 1.64 1.61 2wblC1 LEU 115 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.66 2wblC1 LEU 115 HD23 0.28 0.01 -0.07 -0.04 0.89 1.06 2wblC1 VAL 116 H 0.08 0.95 0.49 -0.55 8.24 9.21 2wblC1 VAL 116 HA -0.08 0.26 1.05 -0.75 4.13 4.62 2wblC1 VAL 116 HB -0.10 -0.09 0.02 -0.04 2.12 1.91 2wblC1 VAL 116 HG13 -0.16 -0.04 -0.22 -0.04 0.97 0.51 2wblC1 VAL 116 HG23 -0.15 0.07 -0.21 -0.04 0.95 0.62 2wblC1 GLY 117 H -0.19 0.76 0.36 -0.55 8.43 8.82 2wblC1 GLY 117 HA2 -0.94 0.23 0.98 -0.51 4.01 3.77 2wblC1 GLY 117 HA3 -0.33 -0.01 0.37 -0.51 4.01 3.53 2wblC1 THR 118 H -0.35 0.59 0.32 -0.55 8.28 8.30 2wblC1 THR 118 HA -0.14 0.17 0.70 -0.75 4.39 4.36 2wblC1 THR 118 HB -0.09 -0.19 0.12 -0.04 4.32 4.11 2wblC1 THR 118 HG23 -0.12 0.02 -0.21 -0.04 1.22 0.87 2wblC1 LYS 119 H -0.09 0.05 0.27 -0.55 8.42 8.10 2wblC1 LYS 119 HA -0.10 -0.06 0.43 -0.75 4.32 3.83 2wblC1 LYS 119 HB2 -0.08 0.08 0.33 -0.04 1.87 2.15 2wblC1 LYS 119 HB3 -0.14 -0.01 0.21 -0.04 1.79 1.82 2wblC1 LYS 119 HG2 -0.07 -0.02 -0.30 -0.04 1.46 1.03 2wblC1 LYS 119 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 2wblC1 LYS 119 HD2 -0.12 0.00 0.02 -0.04 1.69 1.55 2wblC1 LYS 119 HD3 -0.07 -0.07 -0.02 -0.04 1.68 1.49 2wblC1 LYS 119 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.93 2wblC1 LYS 119 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 2wblC1 LEU 120 H -0.08 0.58 0.16 -0.55 8.37 8.48 2wblC1 LEU 120 HA -0.05 0.11 0.20 -0.75 4.35 3.85 2wblC1 LEU 120 HB2 -0.08 0.28 -0.19 -0.04 1.64 1.62 2wblC1 LEU 120 HB3 -0.06 -0.08 -0.24 -0.04 1.64 1.22 2wblC1 LEU 120 HG -0.07 0.01 -0.21 -0.04 1.64 1.34 2wblC1 LEU 120 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 2wblC1 LEU 120 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2wblC1 ASP 121 H -0.08 -0.06 -0.33 -0.55 8.40 7.39 2wblC1 ASP 121 HA -0.05 0.15 0.44 -0.75 4.63 4.42 2wblC1 ASP 121 HB2 -0.07 0.11 0.02 -0.04 2.71 2.73 2wblC1 ASP 121 HB3 -0.05 -0.04 0.06 -0.04 2.70 2.63 2wblC1 LEU 122 H -0.13 0.45 -0.25 -0.55 8.37 7.89 2wblC1 LEU 122 HA -0.21 0.13 0.64 -0.75 4.35 4.16 2wblC1 LEU 122 HB2 -0.30 0.08 0.09 -0.04 1.64 1.47 2wblC1 LEU 122 HB3 -0.68 0.04 0.04 -0.04 1.64 1.00 2wblC1 LEU 122 HG -0.32 -0.14 -0.06 -0.04 1.64 1.08 2wblC1 LEU 122 HD13 -0.65 0.01 -0.01 -0.04 0.93 0.24 2wblC1 LEU 122 HD23 -0.70 0.03 -0.04 -0.04 0.89 0.13 2wblC1 ARG 123 H -0.05 0.26 -0.27 -0.55 8.46 7.84 2wblC1 ARG 123 HA 0.01 0.07 0.05 -0.75 4.34 3.72 2wblC1 ARG 123 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 2wblC1 ARG 123 HB3 0.00 0.05 0.06 -0.04 1.80 1.87 2wblC1 ARG 123 HG2 0.03 0.01 -0.49 -0.04 1.67 1.18 2wblC1 ARG 123 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 2wblC1 ARG 123 HD2 0.06 -0.04 -0.17 -0.04 3.22 3.03 2wblC1 ARG 123 HD3 0.07 0.11 0.04 -0.04 3.22 3.40 2wblC1 ASP 124 H 0.00 0.16 -0.21 -0.55 8.40 7.79 2wblC1 ASP 124 HA 0.04 0.26 0.83 -0.75 4.63 5.00 2wblC1 ASP 124 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 2wblC1 ASP 124 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 2wblC1 ASP 125 H 0.03 0.35 -0.52 -0.55 8.40 7.72 2wblC1 ASP 125 HA 0.05 0.07 0.55 -0.75 4.63 4.55 2wblC1 ASP 125 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 2wblC1 ASP 125 HB3 0.12 0.02 0.23 -0.04 2.70 3.02 2wblC1 LYS 126 H 0.05 0.36 0.24 -0.55 8.42 8.52 2wblC1 LYS 126 HA 0.06 0.09 0.21 -0.75 4.32 3.93 2wblC1 GLN 127 H 0.08 0.04 -0.29 -0.55 8.47 7.75 2wblC1 GLN 127 HA 0.04 0.12 0.40 -0.75 4.36 4.16 2wblC1 GLN 127 HB2 0.05 0.04 0.06 -0.04 2.15 2.26 2wblC1 GLN 127 HB3 0.09 -0.07 0.06 -0.04 2.02 2.06 2wblC1 GLN 127 HG2 0.06 0.01 -0.05 -0.04 2.40 2.39 2wblC1 GLN 127 HG3 0.08 0.02 -0.32 -0.04 2.39 2.13 2wblC1 GLN 127 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.96 2wblC1 GLN 127 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2wblC1 PHE 128 H 0.24 0.08 -0.11 -0.55 8.34 7.99 2wblC1 PHE 128 HA 0.14 0.05 0.44 -0.75 4.62 4.50 2wblC1 PHE 128 HB2 0.06 -0.06 0.11 -0.04 3.15 3.21 2wblC1 PHE 128 HB3 0.05 0.15 0.15 -0.04 3.06 3.37 2wblC1 PHE 128 HD2 0.06 0.05 -0.12 -0.04 7.28 7.23 2wblC1 PHE 128 HE2 -0.16 -0.00 -0.05 -0.04 7.38 7.13 2wblC1 PHE 128 HZ -0.26 -0.02 -0.02 -0.04 7.32 6.98 2wblC1 LEU 129 H 0.21 0.47 -0.22 -0.55 8.37 8.29 2wblC1 LEU 129 HA 0.05 0.08 0.28 -0.75 4.35 4.01 2wblC1 LEU 129 HB2 0.08 0.05 -0.03 -0.04 1.64 1.70 2wblC1 LEU 129 HB3 0.07 0.05 -0.04 -0.04 1.64 1.68 2wblC1 LEU 129 HG 0.23 0.07 -0.10 -0.04 1.64 1.80 2wblC1 LEU 129 HD13 0.08 0.03 -0.14 -0.04 0.93 0.86 2wblC1 LEU 129 HD23 0.20 -0.01 -0.15 -0.04 0.89 0.89 2wblC1 LYS 130 H 0.02 0.29 -0.32 -0.55 8.42 7.86 2wblC1 LYS 130 HA -0.02 0.06 0.49 -0.75 4.32 4.09 2wblC1 LYS 130 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2wblC1 LYS 130 HB3 -0.02 0.06 0.13 -0.04 1.79 1.91 2wblC1 ASP 131 H -0.09 0.41 -0.11 -0.55 8.40 8.06 2wblC1 ASP 131 HA -0.21 0.02 0.49 -0.75 4.63 4.18 2wblC1 ASP 131 HB2 -0.18 0.05 0.19 -0.04 2.71 2.73 2wblC1 ASP 131 HB3 -0.59 -0.06 0.01 -0.04 2.70 2.02 2wblC1 HIS 132 H -0.22 0.40 -0.36 -0.55 8.41 7.68 2wblC1 HIS 132 HA -0.15 0.15 0.90 -0.75 4.63 4.77 2wblC1 HIS 132 HB2 -0.58 0.02 0.17 -0.04 3.26 2.83 2wblC1 HIS 132 HB3 -0.21 -0.12 0.14 -0.04 3.20 2.96 2wblC1 HIS 132 HD2 -0.11 -0.02 0.00 -0.04 6.97 6.79 2wblC1 HIS 132 HE1 -0.13 -0.06 -0.03 -0.04 7.75 7.49 2wblC1 PRO 133 HA -0.01 0.22 0.36 -0.51 4.44 4.50 2wblC1 PRO 133 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.17 2wblC1 PRO 133 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2wblC1 PRO 133 HG2 -0.03 -0.08 0.05 -0.04 2.03 1.94 2wblC1 PRO 133 HG3 -0.04 0.04 0.06 -0.04 2.03 2.04 2wblC1 PRO 133 HD2 -0.10 0.12 0.05 -0.04 3.68 3.70 2wblC1 PRO 133 HD3 -0.10 0.38 -0.17 -0.04 3.65 3.72 2wblC1 GLY 134 H 0.01 0.01 -0.41 -0.55 8.43 7.49 2wblC1 GLY 134 HA2 0.02 0.04 0.45 -0.51 4.01 4.00 2wblC1 GLY 134 HA3 0.03 -0.08 0.26 -0.51 4.01 3.71 2wblC1 ALA 135 H 0.04 0.51 -0.04 -0.55 8.40 8.36 2wblC1 ALA 135 HA 0.08 0.04 0.68 -0.75 4.34 4.38 2wblC1 ALA 135 HB3 0.13 -0.01 0.12 -0.04 1.41 1.60 2wblC1 ALA 136 H 0.09 0.26 0.05 -0.55 8.40 8.26 2wblC1 ALA 136 HA 0.06 0.17 0.81 -0.75 4.34 4.62 2wblC1 ALA 136 HB3 0.03 -0.00 -0.13 -0.04 1.41 1.27 2wblC1 SER 137 H 0.05 0.17 0.12 -0.55 8.46 8.26 2wblC1 SER 137 HA 0.07 0.29 0.57 -0.75 4.49 4.67 2wblC1 SER 137 HB2 0.06 0.09 0.13 -0.04 3.95 4.19 2wblC1 SER 137 HB3 0.06 -0.02 0.15 -0.04 3.93 4.08 2wblC1 ILE 138 H 0.10 0.69 0.37 -0.55 8.25 8.86 2wblC1 ILE 138 HA -0.02 0.08 0.73 -0.75 4.18 4.22 2wblC1 ILE 138 HB 0.29 -0.07 0.09 -0.04 1.89 2.16 2wblC1 ILE 138 HG12 0.17 0.19 -0.03 -0.04 1.49 1.78 2wblC1 ILE 138 HG13 0.44 0.00 -0.06 -0.04 1.21 1.55 2wblC1 ILE 138 HG23 0.03 0.03 -0.14 -0.04 0.93 0.81 2wblC1 ILE 138 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.46 2wblC1 THR 139 H 0.01 0.13 0.14 -0.55 8.28 8.01 2wblC1 THR 139 HA 0.07 0.20 0.58 -0.75 4.39 4.48 2wblC1 THR 139 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 2wblC1 THR 139 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 2wblC1 THR 140 H 0.10 0.21 0.15 -0.55 8.28 8.19 2wblC1 THR 140 HA 0.33 0.11 0.39 -0.75 4.39 4.47 2wblC1 THR 140 HB 0.10 -0.02 0.11 -0.04 4.32 4.46 2wblC1 THR 140 HG23 0.18 0.02 -0.07 -0.04 1.22 1.31 2wblC1 ALA 141 H 0.07 0.12 -0.08 -0.55 8.40 7.97 2wblC1 ALA 141 HA 0.06 0.11 0.39 -0.75 4.34 4.15 2wblC1 ALA 141 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2wblC1 GLN 142 H 0.04 0.01 -0.33 -0.55 8.47 7.64 2wblC1 GLN 142 HA 0.02 0.06 0.43 -0.75 4.36 4.12 2wblC1 GLN 142 HB2 0.00 0.16 0.11 -0.04 2.15 2.38 2wblC1 GLN 142 HB3 -0.13 0.03 -0.01 -0.04 2.02 1.87 2wblC1 GLN 142 HG2 -0.05 0.06 0.04 -0.04 2.40 2.41 2wblC1 GLN 142 HG3 -0.02 -0.08 0.06 -0.04 2.39 2.31 2wblC1 GLN 142 HE21 -0.11 0.06 0.02 -0.04 6.97 6.89 2wblC1 GLN 142 HE22 -0.10 0.02 0.01 -0.04 7.69 7.59 2wblC1 GLY 143 H 0.07 0.45 -0.20 -0.55 8.43 8.20 2wblC1 GLY 143 HA2 -0.14 0.03 0.50 -0.51 4.01 3.89 2wblC1 GLY 143 HA3 -0.54 0.02 0.23 -0.51 4.01 3.21 2wblC1 GLU 144 H -0.05 0.47 -0.18 -0.55 8.60 8.29 2wblC1 GLU 144 HA -0.07 0.05 0.57 -0.75 4.29 4.08 2wblC1 GLU 144 HB2 0.10 -0.01 0.06 -0.04 2.09 2.19 2wblC1 GLU 144 HB3 0.03 0.10 0.17 -0.04 1.99 2.25 2wblC1 GLU 144 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2wblC1 GLU 144 HG3 0.02 0.00 -0.11 -0.04 2.34 2.21 2wblC1 GLU 145 H -0.02 0.56 0.02 -0.55 8.60 8.62 2wblC1 GLU 145 HA -0.02 0.04 0.41 -0.75 4.29 3.97 2wblC1 GLU 145 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 2wblC1 GLU 145 HB3 0.01 0.00 -0.11 -0.04 1.99 1.85 2wblC1 GLU 145 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 2wblC1 GLU 145 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2wblC1 LEU 146 H -0.09 0.29 -0.50 -0.55 8.37 7.52 2wblC1 LEU 146 HA -0.17 0.05 0.42 -0.75 4.35 3.89 2wblC1 LEU 146 HB2 -0.33 0.12 0.12 -0.04 1.64 1.52 2wblC1 LEU 146 HB3 -0.37 0.10 0.03 -0.04 1.64 1.35 2wblC1 LEU 146 HG -1.70 -0.02 0.00 -0.04 1.64 -0.13 2wblC1 LEU 146 HD13 -0.49 -0.01 -0.07 -0.04 0.93 0.31 2wblC1 LEU 146 HD23 -0.25 -0.01 0.03 -0.04 0.89 0.62 2wblC1 ARG 147 H -0.15 0.36 -0.26 -0.55 8.46 7.85 2wblC1 ARG 147 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 2wblC1 ARG 147 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.94 2wblC1 ARG 147 HB3 -0.01 0.14 0.16 -0.04 1.80 2.06 2wblC1 ARG 147 HG2 0.03 0.15 -0.23 -0.04 1.67 1.58 2wblC1 ARG 147 HG3 0.10 -0.11 -0.37 -0.04 1.67 1.25 2wblC1 ARG 147 HD2 0.06 0.09 -0.30 -0.04 3.22 3.04 2wblC1 ARG 147 HD3 0.12 -0.15 -0.08 -0.04 3.22 3.07 2wblC1 LYS 148 H -0.04 0.52 -0.13 -0.55 8.42 8.22 2wblC1 LYS 148 HA -0.01 0.10 0.33 -0.75 4.32 3.99 2wblC1 MET 149 H -0.06 0.18 -0.55 -0.55 8.47 7.49 2wblC1 MET 149 HA -0.05 0.07 0.50 -0.75 4.52 4.29 2wblC1 MET 149 HB2 -0.08 0.17 0.12 -0.04 2.15 2.32 2wblC1 MET 149 HB3 -0.10 0.02 0.13 -0.04 2.03 2.03 2wblC1 MET 149 HG2 -0.10 0.03 -0.05 -0.04 2.63 2.47 2wblC1 MET 149 HG3 -0.11 -0.03 0.01 -0.04 2.56 2.39 2wblC1 MET 149 HE3 -0.46 -0.00 -0.04 -0.04 2.10 1.55 2wblC1 ILE 150 H -0.05 0.45 -0.05 -0.55 8.25 8.05 2wblC1 ILE 150 HA -0.01 0.15 0.62 -0.75 4.18 4.19 2wblC1 ILE 150 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 2wblC1 ILE 150 HG12 -0.05 0.31 0.08 -0.04 1.49 1.78 2wblC1 ILE 150 HG13 -0.01 -0.08 -0.16 -0.04 1.21 0.92 2wblC1 ILE 150 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2wblC1 ILE 150 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 2wblC1 GLY 151 H -0.01 0.13 -0.72 -0.55 8.43 7.28 2wblC1 GLY 151 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 2wblC1 GLY 151 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2wblC1 ALA 152 H 0.01 0.22 -0.22 -0.55 8.40 7.86 2wblC1 ALA 152 HA 0.03 0.07 0.51 -0.75 4.34 4.20 2wblC1 ALA 152 HB3 0.04 -0.06 0.01 -0.04 1.41 1.36 2wblC1 VAL 153 H 0.03 0.72 0.43 -0.55 8.24 8.87 2wblC1 VAL 153 HA 0.02 0.11 0.42 -0.75 4.13 3.93 2wblC1 VAL 153 HB 0.02 -0.00 0.20 -0.04 2.12 2.29 2wblC1 VAL 153 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 2wblC1 VAL 153 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2wblC1 ARG 154 H 0.04 0.14 -0.05 -0.55 8.46 8.03 2wblC1 ARG 154 HA 0.06 0.09 0.52 -0.75 4.34 4.25 2wblC1 ARG 154 HB2 0.01 0.18 -0.28 -0.04 1.90 1.77 2wblC1 ARG 154 HB3 0.00 -0.07 -0.11 -0.04 1.80 1.59 2wblC1 ARG 154 HG2 -0.00 -0.02 -0.30 -0.04 1.67 1.31 2wblC1 ARG 154 HG3 0.02 -0.00 0.07 -0.04 1.67 1.71 2wblC1 ARG 154 HD2 -0.00 0.06 -0.05 -0.04 3.22 3.18 2wblC1 ARG 154 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 2wblC1 TYR 155 H 0.14 0.20 0.11 -0.55 8.29 8.18 2wblC1 TYR 155 HA 0.02 0.32 1.07 -0.75 4.56 5.22 2wblC1 TYR 155 HB2 0.05 0.03 -0.02 -0.04 3.06 3.08 2wblC1 TYR 155 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 2wblC1 TYR 155 HD2 0.08 0.02 -0.17 -0.04 7.15 7.05 2wblC1 TYR 155 HE2 0.14 -0.06 -0.15 -0.04 6.85 6.74 2wblC1 LEU 156 H -0.21 0.70 0.25 -0.55 8.37 8.57 2wblC1 LEU 156 HA -0.36 0.13 0.86 -0.75 4.35 4.22 2wblC1 LEU 156 HB2 -0.17 0.04 0.01 -0.04 1.64 1.47 2wblC1 LEU 156 HB3 -0.18 -0.02 -0.10 -0.04 1.64 1.31 2wblC1 LEU 156 HG -0.10 -0.01 -0.51 -0.04 1.64 0.98 2wblC1 LEU 156 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.55 2wblC1 LEU 156 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 2wblC1 GLU 157 H -0.30 0.20 0.14 -0.55 8.60 8.09 2wblC1 GLU 157 HA -0.26 0.23 1.08 -0.75 4.29 4.59 2wblC1 GLU 157 HB2 -0.13 -0.03 0.11 -0.04 2.09 2.00 2wblC1 GLU 157 HB3 -0.10 0.01 0.06 -0.04 1.99 1.91 2wblC1 GLU 157 HG2 -0.25 0.04 -0.14 -0.04 2.34 1.95 2wblC1 GLU 157 HG3 -0.47 -0.01 -0.13 -0.04 2.34 1.69 2wblC1 CYS 158 H -0.15 0.76 0.35 -0.55 8.50 8.91 2wblC1 CYS 158 HA -0.08 0.28 0.86 -0.75 4.58 4.89 2wblC1 CYS 158 HB2 -0.06 0.05 -0.03 -0.04 2.97 2.90 2wblC1 CYS 158 HB3 -0.10 0.06 -0.41 -0.04 2.97 2.47 2wblC1 SER 159 H -0.05 0.52 0.12 -0.55 8.46 8.51 2wblC1 SER 159 HA -0.06 -0.07 0.83 -0.75 4.49 4.44 2wblC1 SER 159 HB2 -0.06 -0.13 0.05 -0.04 3.95 3.77 2wblC1 SER 159 HB3 -0.04 0.13 0.04 -0.04 3.93 4.02 2wblC1 SER 160 H -0.05 0.11 0.13 -0.55 8.46 8.10 2wblC1 SER 160 HA -0.01 0.21 0.47 -0.75 4.49 4.40 2wblC1 SER 160 HB2 -0.03 0.01 -0.07 -0.04 3.95 3.82 2wblC1 SER 160 HB3 -0.02 0.22 -0.12 -0.04 3.93 3.97 2wblC1 LYS 161 H -0.04 -0.09 -0.09 -0.55 8.42 7.64 2wblC1 LYS 161 HA -0.02 0.18 0.34 -0.75 4.32 4.06 2wblC1 LYS 161 HB2 -0.04 -0.07 0.09 -0.04 1.87 1.82 2wblC1 LYS 161 HB3 -0.04 -0.13 0.08 -0.04 1.79 1.66 2wblC1 LYS 161 HG2 -0.02 0.11 -0.09 -0.04 1.46 1.42 2wblC1 LYS 161 HG3 -0.02 0.03 0.00 -0.04 1.46 1.43 2wblC1 LYS 161 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 2wblC1 LYS 161 HD3 -0.05 -0.10 -0.03 -0.04 1.68 1.47 2wblC1 LYS 161 HE2 -0.03 -0.07 -0.10 -0.04 2.99 2.76 2wblC1 LYS 161 HE3 -0.02 0.08 -0.08 -0.04 2.99 2.93 2wblC1 THR 162 H -0.03 -0.18 -0.17 -0.55 8.28 7.35 2wblC1 THR 162 HA -0.02 0.19 0.38 -0.75 4.39 4.19 2wblC1 THR 162 HB -0.03 -0.19 0.09 -0.04 4.32 4.15 2wblC1 THR 162 HG23 -0.02 -0.09 -0.06 -0.04 1.22 1.01 2wblC1 GLN 163 H -0.02 0.36 -0.17 -0.55 8.47 8.10 2wblC1 GLN 163 HA 0.00 0.06 0.30 -0.75 4.36 3.97 2wblC1 GLN 163 HB2 -0.00 0.34 0.20 -0.04 2.15 2.65 2wblC1 GLN 163 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 2wblC1 GLN 163 HG2 0.01 -0.10 -0.01 -0.04 2.40 2.26 2wblC1 GLN 163 HG3 -0.01 0.17 -0.23 -0.04 2.39 2.28 2wblC1 GLN 163 HE21 -0.03 0.10 -0.04 -0.04 6.97 6.96 2wblC1 GLN 163 HE22 -0.00 -0.08 -0.17 -0.04 7.69 7.40 2wblC1 GLN 164 H -0.02 -0.01 -0.23 -0.55 8.47 7.66 2wblC1 GLN 164 HA -0.01 0.10 0.43 -0.75 4.36 4.12 2wblC1 GLN 164 HB2 -0.02 0.05 0.05 -0.04 2.15 2.18 2wblC1 GLN 164 HB3 -0.03 -0.14 0.10 -0.04 2.02 1.90 2wblC1 GLN 164 HG2 -0.04 0.08 -0.13 -0.04 2.40 2.27 2wblC1 GLN 164 HG3 -0.02 0.03 0.04 -0.04 2.39 2.40 2wblC1 GLN 164 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 2wblC1 GLN 164 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 2wblC1 ASN 165 H -0.01 0.21 0.23 -0.55 8.53 8.41 2wblC1 ASN 165 HA -0.02 0.01 0.37 -0.75 4.76 4.36 2wblC1 ASN 165 HB2 -0.07 0.22 -0.10 -0.04 2.88 2.89 2wblC1 ASN 165 HB3 -0.08 -0.04 0.05 -0.04 2.79 2.69 2wblC1 ASN 165 HD21 -0.06 -0.07 0.01 -0.04 7.03 6.87 2wblC1 ASN 165 HD22 -0.08 0.88 0.17 -0.04 7.74 8.66 2wblC1 VAL 166 H 0.02 0.38 -0.78 -0.55 8.24 7.31 2wblC1 VAL 166 HA 0.02 0.04 0.34 -0.75 4.13 3.77 2wblC1 VAL 166 HB 0.09 0.13 0.04 -0.04 2.12 2.35 2wblC1 VAL 166 HG13 0.22 0.02 -0.13 -0.04 0.97 1.03 2wblC1 VAL 166 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 2wblC1 LYS 167 H 0.12 0.20 -0.06 -0.55 8.42 8.13 2wblC1 LYS 167 HA 0.28 0.12 0.46 -0.75 4.32 4.42 2wblC1 LYS 167 HB2 0.19 0.12 0.08 -0.04 1.87 2.22 2wblC1 LYS 167 HB3 0.10 -0.05 0.06 -0.04 1.79 1.85 2wblC1 LYS 167 HG2 0.09 -0.01 -0.24 -0.04 1.46 1.26 2wblC1 LYS 167 HG3 0.20 -0.02 0.00 -0.04 1.46 1.60 2wblC1 LYS 167 HD2 0.10 0.07 0.00 -0.04 1.69 1.82 2wblC1 LYS 167 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 2wblC1 LYS 167 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 2wblC1 LYS 167 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 2wblC1 ALA 168 H 0.03 -0.05 -0.47 -0.55 8.40 7.36 2wblC1 ALA 168 HA 0.01 0.07 0.34 -0.75 4.34 4.01 2wblC1 ALA 168 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2wblC1 VAL 169 H -0.06 0.45 -0.38 -0.55 8.24 7.71 2wblC1 VAL 169 HA -0.17 0.02 0.24 -0.75 4.13 3.47 2wblC1 VAL 169 HB -0.36 0.19 0.15 -0.04 2.12 2.05 2wblC1 VAL 169 HG13 -0.62 -0.01 -0.23 -0.04 0.97 0.07 2wblC1 VAL 169 HG23 -0.18 0.03 -0.09 -0.04 0.95 0.67 2wblC1 PHE 170 H -0.05 0.35 -0.09 -0.55 8.34 7.99 2wblC1 PHE 170 HA -0.17 0.02 0.28 -0.75 4.62 3.99 2wblC1 PHE 170 HB2 -0.67 0.05 0.06 -0.04 3.15 2.54 2wblC1 PHE 170 HB3 -0.34 0.03 -0.05 -0.04 3.06 2.65 2wblC1 PHE 170 HD2 -0.45 0.14 -0.05 -0.04 7.28 6.88 2wblC1 PHE 170 HE2 -0.19 -0.02 -0.12 -0.04 7.38 7.01 2wblC1 PHE 170 HZ -0.20 -0.08 -0.17 -0.04 7.32 6.84 2wblC1 ASP 171 H 0.07 0.67 -0.13 -0.55 8.40 8.47 2wblC1 ASP 171 HA 0.07 0.02 0.47 -0.75 4.63 4.45 2wblC1 ASP 171 HB2 0.03 0.08 0.10 -0.04 2.71 2.89 2wblC1 ASP 171 HB3 0.03 -0.03 -0.06 -0.04 2.70 2.60 2wblC1 THR 172 H -0.04 0.50 -0.34 -0.55 8.28 7.86 2wblC1 THR 172 HA -0.01 0.02 0.44 -0.75 4.39 4.09 2wblC1 THR 172 HB -0.07 0.16 0.13 -0.04 4.32 4.50 2wblC1 THR 172 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 2wblC1 ALA 173 H -0.09 0.49 -0.01 -0.55 8.40 8.25 2wblC1 ALA 173 HA -0.04 0.03 0.29 -0.75 4.34 3.87 2wblC1 ALA 173 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.27 2wblC1 ILE 174 H 0.04 0.73 -0.21 -0.55 8.25 8.26 2wblC1 ILE 174 HA 0.05 -0.00 0.24 -0.75 4.18 3.72 2wblC1 ILE 174 HB 0.06 0.08 0.10 -0.04 1.89 2.09 2wblC1 ILE 174 HG12 0.11 -0.05 -0.09 -0.04 1.49 1.42 2wblC1 ILE 174 HG13 0.13 0.17 -0.00 -0.04 1.21 1.46 2wblC1 ILE 174 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 2wblC1 ILE 174 HD13 0.14 -0.04 -0.16 -0.04 0.88 0.79 2wblC1 ARG 175 H 0.02 0.46 -0.26 -0.55 8.46 8.13 2wblC1 ARG 175 HA 0.02 -0.01 0.20 -0.75 4.34 3.79 2wblC1 ARG 175 HB2 0.01 0.22 0.18 -0.04 1.90 2.27 2wblC1 ARG 175 HB3 0.01 0.00 0.02 -0.04 1.80 1.79 2wblC1 ARG 175 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.57 2wblC1 ARG 175 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 2wblC1 ARG 175 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2wblC1 ARG 175 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2wblC1 VAL 176 H 0.00 0.69 -0.11 -0.55 8.24 8.28 2wblC1 VAL 176 HA 0.00 0.01 0.36 -0.75 4.13 3.75 2wblC1 VAL 176 HB -0.01 0.02 0.04 -0.04 2.12 2.13 2wblC1 VAL 176 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 2wblC1 VAL 176 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 2wblC1 ALA 177 H -0.00 0.53 -0.22 -0.55 8.40 8.16 2wblC1 ALA 177 HA -0.02 0.18 0.53 -0.75 4.34 4.28 2wblC1 ALA 177 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.31 2wblC1 LEU 178 H 0.01 0.32 -0.56 -0.55 8.37 7.59 2wblC1 LEU 178 HA 0.01 0.18 0.89 -0.75 4.35 4.67 2wblC1 LEU 178 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2wblC1 LEU 178 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 2wblC1 LEU 178 HG 0.02 0.08 -0.23 -0.04 1.64 1.47 2wblC1 LEU 178 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 2wblC1 LEU 178 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2wblC1 ARG 179 H 0.00 0.38 -0.31 -0.55 8.46 7.97 2wblC1 ARG 179 HA 0.00 0.05 0.63 -0.75 4.34 4.27