============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 -4.990 -57.300 60.931 -99.200 -91.000 PHE 22 1.000 -6.555 -51.816 40.917 -99.200 -91.000 TYR 32 0.840 -16.222 -61.404 50.334 -99.200 -91.000 PHE 45 1.000 -18.947 -56.609 41.092 -99.200 -91.000 PHE 57 1.000 -6.346 -52.025 57.472 -99.200 -91.000 PHE 61 1.000 -10.784 -51.787 44.237 -99.200 -91.000 TYR 68 0.840 -28.345 -61.666 34.277 -99.200 -91.000 PHE 76 1.000 -14.412 -55.575 45.229 -99.200 -91.000 HIS 79 0.900 -5.562 -53.882 52.452 -99.200 -91.000 TYR 100 0.840 -18.042 -41.072 42.110 -99.200 -91.000 PHE 101 1.000 -16.696 -39.707 32.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wroT1 MET 1 HA 0.01 -0.05 0.19 -0.75 4.52 3.92 2wroT1 MET 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 2wroT1 MET 1 HB3 0.00 0.02 -0.00 -0.04 2.03 2.02 2wroT1 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.66 2wroT1 MET 1 HG3 0.00 0.01 0.13 -0.04 2.56 2.67 2wroT1 MET 1 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 2wroT1 ASN 2 H 0.00 0.17 0.15 -0.55 8.53 8.31 2wroT1 ASN 2 HA 0.00 0.26 0.98 -0.75 4.76 5.24 2wroT1 ASN 2 HB2 0.00 0.00 0.03 -0.04 2.88 2.88 2wroT1 ASN 2 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 2wroT1 ASN 2 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 2wroT1 ASN 2 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2wroT1 ARG 3 H 0.00 -0.10 0.15 -0.55 8.46 7.97 2wroT1 ARG 3 HA 0.00 0.20 0.52 -0.75 4.34 4.31 2wroT1 ARG 3 HB2 0.00 0.01 -0.12 -0.04 1.90 1.75 2wroT1 ARG 3 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 2wroT1 ARG 3 HG2 0.00 0.38 -0.28 -0.04 1.67 1.73 2wroT1 ARG 3 HG3 0.00 0.00 -0.13 -0.04 1.67 1.50 2wroT1 ARG 3 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 2wroT1 ARG 3 HD3 0.00 -0.03 0.09 -0.04 3.22 3.25 2wroT1 GLY 4 H 0.01 0.01 0.03 -0.55 8.43 7.93 2wroT1 GLY 4 HA2 0.01 0.15 0.38 -0.51 4.01 4.03 2wroT1 GLY 4 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 2wroT1 ALA 5 H 0.01 0.20 0.15 -0.55 8.40 8.22 2wroT1 ALA 5 HA 0.02 0.01 0.49 -0.75 4.34 4.10 2wroT1 ALA 5 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2wroT1 LEU 6 H 0.01 1.04 -0.15 -0.55 8.37 8.72 2wroT1 LEU 6 HA 0.01 0.08 0.57 -0.75 4.35 4.26 2wroT1 LEU 6 HB2 0.01 0.07 0.17 -0.04 1.64 1.84 2wroT1 LEU 6 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 2wroT1 LEU 6 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 2wroT1 LEU 6 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2wroT1 LEU 6 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 2wroT1 ILE 7 H 0.01 0.67 -0.33 -0.55 8.25 8.05 2wroT1 ILE 7 HA 0.00 0.14 0.58 -0.75 4.18 4.15 2wroT1 ILE 7 HB 0.01 0.32 0.18 -0.04 1.89 2.36 2wroT1 ILE 7 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 2wroT1 ILE 7 HG13 0.01 -0.16 -0.30 -0.04 1.21 0.72 2wroT1 ILE 7 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 2wroT1 ILE 7 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2wroT1 LYS 8 H 0.02 0.21 0.02 -0.55 8.42 8.11 2wroT1 LYS 8 HA 0.02 0.06 0.49 -0.75 4.32 4.13 2wroT1 LYS 8 HB2 0.04 0.12 0.10 -0.04 1.87 2.08 2wroT1 LYS 8 HB3 0.05 0.01 0.08 -0.04 1.79 1.88 2wroT1 LYS 8 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2wroT1 LYS 8 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2wroT1 LYS 8 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 2wroT1 LYS 8 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2wroT1 LYS 8 HE2 0.03 -0.05 0.06 -0.04 2.99 2.98 2wroT1 LYS 8 HE3 0.05 0.03 0.03 -0.04 2.99 3.05 2wroT1 LEU 9 H 0.02 0.22 -0.58 -0.55 8.37 7.47 2wroT1 LEU 9 HA 0.01 0.01 0.36 -0.75 4.35 3.98 2wroT1 LEU 9 HB2 0.00 0.25 -0.03 -0.04 1.64 1.82 2wroT1 LEU 9 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 2wroT1 LEU 9 HG 0.02 0.63 0.40 -0.04 1.64 2.64 2wroT1 LEU 9 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2wroT1 LEU 9 HD23 0.04 -0.05 0.01 -0.04 0.89 0.85 2wroT1 VAL 10 H -0.00 0.23 -1.15 -0.55 8.24 6.77 2wroT1 VAL 10 HA -0.03 0.24 0.83 -0.75 4.13 4.42 2wroT1 VAL 10 HB -0.00 0.16 0.16 -0.04 2.12 2.40 2wroT1 VAL 10 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2wroT1 VAL 10 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 2wroT1 GLU 11 H 0.00 0.24 0.13 -0.55 8.60 8.43 2wroT1 GLU 11 HA 0.05 0.07 0.41 -0.75 4.29 4.06 2wroT1 GLU 11 HB2 0.03 0.05 0.04 -0.04 2.09 2.17 2wroT1 GLU 11 HB3 0.10 0.01 0.14 -0.04 1.99 2.19 2wroT1 GLU 11 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 2wroT1 GLU 11 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 2wroT1 SER 12 H -0.05 0.02 -1.20 -0.55 8.46 6.68 2wroT1 SER 12 HA -0.51 0.00 0.29 -0.75 4.49 3.53 2wroT1 SER 12 HB2 -0.09 0.39 -0.21 -0.04 3.95 3.99 2wroT1 SER 12 HB3 -0.22 -0.09 0.16 -0.04 3.93 3.73 2wroT1 ARG 13 H 0.01 0.27 -1.36 -0.55 8.46 6.83 2wroT1 ARG 13 HA -0.10 0.09 0.57 -0.75 4.34 4.14 2wroT1 ARG 13 HB2 -0.16 -0.02 0.14 -0.04 1.90 1.82 2wroT1 ARG 13 HB3 -0.16 -0.05 0.18 -0.04 1.80 1.74 2wroT1 ARG 13 HG2 -0.05 0.78 0.15 -0.04 1.67 2.51 2wroT1 ARG 13 HG3 -0.07 -0.12 0.04 -0.04 1.67 1.47 2wroT1 ARG 13 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 2wroT1 ARG 13 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.06 2wroT1 TYR 14 H -0.05 0.12 -0.39 -0.55 8.29 7.42 2wroT1 TYR 14 HA -0.08 0.16 0.77 -0.75 4.56 4.66 2wroT1 TYR 14 HB2 -0.17 -0.03 -0.11 -0.04 3.06 2.71 2wroT1 TYR 14 HB3 0.02 -0.04 0.01 -0.04 2.98 2.92 2wroT1 TYR 14 HD2 -0.11 -0.07 -0.15 -0.04 7.15 6.78 2wroT1 TYR 14 HE2 -0.03 0.08 0.05 -0.04 6.85 6.90 2wroT1 VAL 15 H -0.15 0.04 0.16 -0.55 8.24 7.74 2wroT1 VAL 15 HA -0.63 -0.01 0.36 -0.75 4.13 3.10 2wroT1 VAL 15 HB -0.13 -0.01 0.20 -0.04 2.12 2.14 2wroT1 VAL 15 HG13 -0.11 0.01 0.10 -0.04 0.97 0.94 2wroT1 VAL 15 HG23 -0.14 0.01 0.01 -0.04 0.95 0.79 2wroT1 ARG 16 H -0.43 0.10 0.17 -0.55 8.46 7.75 2wroT1 ARG 16 HA -0.09 0.24 0.90 -0.75 4.34 4.64 2wroT1 ARG 16 HB2 -0.04 0.11 0.14 -0.04 1.90 2.08 2wroT1 ARG 16 HB3 -0.03 -0.41 0.27 -0.04 1.80 1.59 2wroT1 ARG 16 HG2 -0.06 0.07 -0.07 -0.04 1.67 1.57 2wroT1 ARG 16 HG3 0.04 0.05 0.11 -0.04 1.67 1.82 2wroT1 ARG 16 HD2 -0.01 -0.10 0.07 -0.04 3.22 3.14 2wroT1 ARG 16 HD3 -0.03 0.12 0.05 -0.04 3.22 3.32 2wroT1 THR 17 H -0.04 -0.16 0.24 -0.55 8.28 7.77 2wroT1 THR 17 HA -0.04 0.11 0.36 -0.75 4.39 4.07 2wroT1 THR 17 HB -0.05 0.27 -0.06 -0.04 4.32 4.44 2wroT1 THR 17 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.93 2wroT1 ASP 18 H -0.02 -0.04 0.19 -0.55 8.40 7.99 2wroT1 ASP 18 HA -0.01 0.19 0.65 -0.75 4.63 4.71 2wroT1 ASP 18 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 2wroT1 ASP 18 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 2wroT1 LEU 19 H -0.02 0.01 -0.34 -0.55 8.37 7.47 2wroT1 LEU 19 HA 0.02 0.17 0.66 -0.75 4.35 4.45 2wroT1 LEU 19 HB2 -0.05 0.02 0.02 -0.04 1.64 1.58 2wroT1 LEU 19 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 2wroT1 LEU 19 HG -0.00 -0.40 0.05 -0.04 1.64 1.24 2wroT1 LEU 19 HD13 0.07 0.03 0.03 -0.04 0.93 1.02 2wroT1 LEU 19 HD23 0.02 0.04 -0.23 -0.04 0.89 0.68 2wroT1 PRO 20 HA -0.02 0.03 0.31 -0.51 4.44 4.25 2wroT1 PRO 20 HB2 0.22 -0.03 -0.02 -0.04 2.28 2.41 2wroT1 PRO 20 HB3 0.08 0.03 -0.00 -0.04 2.02 2.08 2wroT1 PRO 20 HG2 0.08 -0.01 -0.07 -0.04 2.03 1.99 2wroT1 PRO 20 HG3 0.04 0.06 -0.00 -0.04 2.03 2.09 2wroT1 PRO 20 HD2 0.11 0.11 0.11 -0.04 3.68 3.98 2wroT1 PRO 20 HD3 0.04 0.34 0.23 -0.04 3.65 4.21 2wroT1 GLU 21 H -0.08 0.14 0.09 -0.55 8.60 8.20 2wroT1 GLU 21 HA -0.45 0.13 0.68 -0.75 4.29 3.90 2wroT1 GLU 21 HB2 -0.13 0.03 0.13 -0.04 2.09 2.07 2wroT1 GLU 21 HB3 -0.09 -0.04 0.26 -0.04 1.99 2.08 2wroT1 GLU 21 HG2 -0.13 0.08 -0.01 -0.04 2.34 2.24 2wroT1 GLU 21 HG3 -0.19 0.00 0.04 -0.04 2.34 2.15 2wroT1 PHE 22 H -1.25 0.28 -0.07 -0.55 8.34 6.75 2wroT1 PHE 22 HA 0.00 0.12 0.57 -0.75 4.62 4.56 2wroT1 PHE 22 HB2 0.03 -0.23 0.13 -0.04 3.15 3.04 2wroT1 PHE 22 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 2wroT1 PHE 22 HD2 0.01 -0.04 -0.19 -0.04 7.28 7.02 2wroT1 PHE 22 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.12 2wroT1 PHE 22 HZ -0.83 -0.00 -0.08 -0.04 7.32 6.36 2wroT1 ARG 23 H 0.45 0.10 0.05 -0.55 8.46 8.51 2wroT1 ARG 23 HA 0.26 0.06 0.31 -0.75 4.34 4.22 2wroT1 ARG 23 HB2 0.08 0.02 0.02 -0.04 1.90 1.97 2wroT1 ARG 23 HB3 0.04 0.26 0.30 -0.04 1.80 2.36 2wroT1 ARG 23 HG2 0.08 -0.13 -0.57 -0.04 1.67 1.01 2wroT1 ARG 23 HG3 0.08 -0.01 -0.25 -0.04 1.67 1.45 2wroT1 ARG 23 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 2wroT1 ARG 23 HD3 0.01 0.09 -0.13 -0.04 3.22 3.15 2wroT1 PRO 24 HA 0.05 0.11 0.37 -0.51 4.44 4.46 2wroT1 PRO 24 HB2 0.06 -0.02 0.20 -0.04 2.28 2.48 2wroT1 PRO 24 HB3 0.04 0.14 0.32 -0.04 2.02 2.48 2wroT1 PRO 24 HG2 0.06 -0.02 0.14 -0.04 2.03 2.17 2wroT1 PRO 24 HG3 0.06 0.19 0.12 -0.04 2.03 2.36 2wroT1 PRO 24 HD2 0.10 0.10 0.11 -0.04 3.68 3.95 2wroT1 PRO 24 HD3 0.15 0.06 0.13 -0.04 3.65 3.96 2wroT1 GLY 25 H 0.06 -0.16 -0.15 -0.55 8.43 7.63 2wroT1 GLY 25 HA2 0.03 0.11 1.10 -0.51 4.01 4.74 2wroT1 GLY 25 HA3 0.05 -0.04 0.57 -0.51 4.01 4.07 2wroT1 ASP 26 H 0.02 -0.00 0.12 -0.55 8.40 7.99 2wroT1 ASP 26 HA -0.02 0.20 1.11 -0.75 4.63 5.16 2wroT1 ASP 26 HB2 -0.00 0.08 -0.15 -0.04 2.71 2.60 2wroT1 ASP 26 HB3 0.00 0.10 -0.03 -0.04 2.70 2.74 2wroT1 THR 27 H -0.08 0.17 0.09 -0.55 8.28 7.90 2wroT1 THR 27 HA -0.02 -0.30 1.00 -0.75 4.39 4.32 2wroT1 THR 27 HB -0.20 -0.07 0.01 -0.04 4.32 4.02 2wroT1 THR 27 HG23 -0.28 0.02 -0.24 -0.04 1.22 0.68 2wroT1 VAL 28 H -0.01 0.30 0.06 -0.55 8.24 8.04 2wroT1 VAL 28 HA 0.07 0.13 0.53 -0.75 4.13 4.11 2wroT1 VAL 28 HB 0.02 -0.06 -0.24 -0.04 2.12 1.80 2wroT1 VAL 28 HG13 0.05 -0.04 -0.61 -0.04 0.97 0.33 2wroT1 VAL 28 HG23 0.03 0.12 0.31 -0.04 0.95 1.37 2wroT1 ARG 29 H 0.08 0.23 0.05 -0.55 8.46 8.28 2wroT1 ARG 29 HA 0.04 -0.17 0.16 -0.75 4.34 3.62 2wroT1 ARG 29 HB2 0.01 0.05 -0.49 -0.04 1.90 1.42 2wroT1 ARG 29 HB3 -0.03 0.25 -0.03 -0.04 1.80 1.96 2wroT1 ARG 29 HG2 0.01 -0.14 -0.15 -0.04 1.67 1.35 2wroT1 ARG 29 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.50 2wroT1 ARG 29 HD2 0.03 -0.29 -0.04 -0.04 3.22 2.87 2wroT1 ARG 29 HD3 0.02 0.79 0.19 -0.04 3.22 4.17 2wroT1 VAL 30 H 0.02 0.03 0.03 -0.55 8.24 7.77 2wroT1 VAL 30 HA 0.05 0.30 0.33 -0.75 4.13 4.06 2wroT1 VAL 30 HB 0.04 0.02 -0.13 -0.04 2.12 2.01 2wroT1 VAL 30 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 2wroT1 VAL 30 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 2wroT1 SER 31 H 0.09 0.41 0.12 -0.55 8.46 8.53 2wroT1 SER 31 HA 0.00 -0.03 0.47 -0.75 4.49 4.18 2wroT1 SER 31 HB2 -0.22 -0.18 -0.20 -0.04 3.95 3.31 2wroT1 SER 31 HB3 -0.16 0.22 -0.17 -0.04 3.93 3.78 2wroT1 TYR 32 H 0.10 0.18 0.02 -0.55 8.29 8.03 2wroT1 TYR 32 HA 0.02 0.07 0.25 -0.75 4.56 4.15 2wroT1 TYR 32 HB2 0.03 -0.02 0.11 -0.04 3.06 3.14 2wroT1 TYR 32 HB3 0.03 0.06 0.16 -0.04 2.98 3.19 2wroT1 TYR 32 HD2 0.03 -0.05 -0.27 -0.04 7.15 6.82 2wroT1 TYR 32 HE2 0.07 0.05 -0.04 -0.04 6.85 6.88 2wroT1 LYS 33 H -0.44 -0.07 0.07 -0.55 8.42 7.42 2wroT1 LYS 33 HA -0.38 -0.07 0.32 -0.75 4.32 3.43 2wroT1 LYS 33 HB2 0.02 0.90 1.09 -0.04 1.87 3.83 2wroT1 LYS 33 HB3 -0.03 0.02 0.34 -0.04 1.79 2.08 2wroT1 LYS 33 HG2 -0.05 -0.05 -0.07 -0.04 1.46 1.25 2wroT1 LYS 33 HG3 0.02 -0.16 0.06 -0.04 1.46 1.34 2wroT1 LYS 33 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 2wroT1 LYS 33 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.51 2wroT1 LYS 33 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.92 2wroT1 LYS 33 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2wroT1 VAL 34 H -0.25 -0.00 0.16 -0.55 8.24 7.60 2wroT1 VAL 34 HA -0.01 0.04 0.61 -0.75 4.13 4.02 2wroT1 VAL 34 HB -0.05 -0.02 0.17 -0.04 2.12 2.19 2wroT1 VAL 34 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2wroT1 VAL 34 HG23 0.01 -0.02 0.10 -0.04 0.95 1.00 2wroT1 LYS 35 H -0.01 0.58 0.50 -0.55 8.42 8.95 2wroT1 LYS 35 HA -0.02 -0.04 0.56 -0.75 4.32 4.07 2wroT1 LYS 35 HB2 -0.01 -0.12 0.09 -0.04 1.87 1.79 2wroT1 LYS 35 HB3 -0.03 0.08 -0.37 -0.04 1.79 1.43 2wroT1 LYS 35 HG2 -0.01 0.27 0.02 -0.04 1.46 1.71 2wroT1 LYS 35 HG3 -0.00 -0.05 -0.26 -0.04 1.46 1.11 2wroT1 LYS 35 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.51 2wroT1 LYS 35 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2wroT1 LYS 35 HE2 0.00 0.11 -0.05 -0.04 2.99 3.02 2wroT1 LYS 35 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 2wroT1 GLU 36 H -0.01 0.09 0.13 -0.55 8.60 8.27 2wroT1 GLU 36 HA -0.00 -0.05 0.42 -0.75 4.29 3.91 2wroT1 GLU 36 HB2 0.00 0.16 -0.07 -0.04 2.09 2.14 2wroT1 GLU 36 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2wroT1 GLU 36 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2wroT1 GLU 36 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 2wroT1 GLY 37 H 0.00 0.07 0.07 -0.55 8.43 8.02 2wroT1 GLY 37 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2wroT1 GLY 37 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2wroT1 ASN 38 H 0.01 0.10 -0.72 -0.55 8.53 7.37 2wroT1 ASN 38 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 2wroT1 ASN 38 HB2 0.01 -0.12 0.08 -0.04 2.88 2.82 2wroT1 ASN 38 HB3 0.01 0.20 -0.06 -0.04 2.79 2.90 2wroT1 ASN 38 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.89 2wroT1 ASN 38 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 2wroT1 ARG 39 H 0.02 0.18 0.03 -0.55 8.46 8.14 2wroT1 ARG 39 HA 0.02 0.06 0.81 -0.75 4.34 4.47 2wroT1 ARG 39 HB2 0.04 0.02 0.23 -0.04 1.90 2.16 2wroT1 ARG 39 HB3 0.06 -0.01 0.09 -0.04 1.80 1.90 2wroT1 ARG 39 HG2 0.05 0.02 0.01 -0.04 1.67 1.70 2wroT1 ARG 39 HG3 0.03 -0.02 -0.12 -0.04 1.67 1.52 2wroT1 ARG 39 HD2 0.02 -0.10 0.04 -0.04 3.22 3.14 2wroT1 ARG 39 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 2wroT1 THR 40 H 0.02 0.36 -0.07 -0.55 8.28 8.03 2wroT1 THR 40 HA 0.04 0.18 0.85 -0.75 4.39 4.70 2wroT1 THR 40 HB 0.02 -0.18 0.13 -0.04 4.32 4.25 2wroT1 THR 40 HG23 0.02 -0.04 -0.26 -0.04 1.22 0.90 2wroT1 ARG 41 H 0.03 0.01 0.07 -0.55 8.46 8.01 2wroT1 ARG 41 HA 0.03 -0.10 0.41 -0.75 4.34 3.92 2wroT1 ARG 41 HB2 0.02 -0.08 -0.20 -0.04 1.90 1.59 2wroT1 ARG 41 HB3 0.01 0.26 0.24 -0.04 1.80 2.28 2wroT1 ARG 41 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2wroT1 ARG 41 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 2wroT1 ARG 41 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 2wroT1 ARG 41 HD3 0.03 0.06 -0.34 -0.04 3.22 2.92 2wroT1 ILE 42 H 0.04 0.03 0.11 -0.55 8.25 7.87 2wroT1 ILE 42 HA 0.08 0.89 1.21 -0.75 4.18 5.61 2wroT1 ILE 42 HB 0.06 -0.10 0.00 -0.04 1.89 1.81 2wroT1 ILE 42 HG12 0.03 -0.08 0.11 -0.04 1.49 1.52 2wroT1 ILE 42 HG13 0.04 -0.04 0.22 -0.04 1.21 1.39 2wroT1 ILE 42 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 2wroT1 ILE 42 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 2wroT1 GLN 43 H 0.08 0.34 0.12 -0.55 8.47 8.47 2wroT1 GLN 43 HA 0.06 -0.01 0.57 -0.75 4.36 4.22 2wroT1 GLN 43 HB2 0.05 0.01 0.06 -0.04 2.15 2.23 2wroT1 GLN 43 HB3 0.12 -0.01 0.05 -0.04 2.02 2.14 2wroT1 GLN 43 HG2 0.12 -0.02 -0.06 -0.04 2.40 2.39 2wroT1 GLN 43 HG3 0.09 0.16 -0.06 -0.04 2.39 2.54 2wroT1 GLN 43 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2wroT1 GLN 43 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 2wroT1 ASP 44 H 0.06 0.06 0.13 -0.55 8.40 8.10 2wroT1 ASP 44 HA 0.10 0.08 0.39 -0.75 4.63 4.44 2wroT1 ASP 44 HB2 0.03 -0.01 0.00 -0.04 2.71 2.70 2wroT1 ASP 44 HB3 0.05 -0.09 0.04 -0.04 2.70 2.67 2wroT1 PHE 45 H 0.14 0.08 -0.18 -0.55 8.34 7.83 2wroT1 PHE 45 HA 0.02 0.14 0.34 -0.75 4.62 4.37 2wroT1 PHE 45 HB2 0.12 0.12 -0.52 -0.04 3.15 2.83 2wroT1 PHE 45 HB3 0.09 -0.09 0.07 -0.04 3.06 3.09 2wroT1 PHE 45 HD2 0.06 0.08 -0.17 -0.04 7.28 7.21 2wroT1 PHE 45 HE2 -0.02 0.01 -0.25 -0.04 7.38 7.08 2wroT1 PHE 45 HZ -0.05 -0.03 -0.27 -0.04 7.32 6.93 2wroT1 GLU 46 H -0.06 0.12 -0.06 -0.55 8.60 8.06 2wroT1 GLU 46 HA 0.01 0.06 0.39 -0.75 4.29 4.00 2wroT1 GLU 46 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 2wroT1 GLU 46 HB3 -0.08 -0.00 0.16 -0.04 1.99 2.02 2wroT1 GLU 46 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.23 2wroT1 GLU 46 HG3 -0.03 0.05 -0.11 -0.04 2.34 2.21 2wroT1 GLY 47 H 0.06 0.39 0.51 -0.55 8.43 8.84 2wroT1 GLY 47 HA2 -0.02 -0.01 0.59 -0.51 4.01 4.06 2wroT1 GLY 47 HA3 0.05 0.07 0.29 -0.51 4.01 3.91 2wroT1 ILE 48 H -0.01 0.47 0.41 -0.55 8.25 8.56 2wroT1 ILE 48 HA -0.03 0.19 1.06 -0.75 4.18 4.65 2wroT1 ILE 48 HB -0.06 0.06 0.07 -0.04 1.89 1.91 2wroT1 ILE 48 HG12 -0.05 -0.00 0.04 -0.04 1.49 1.43 2wroT1 ILE 48 HG13 -0.04 -0.09 0.13 -0.04 1.21 1.17 2wroT1 ILE 48 HG23 -0.03 0.09 0.16 -0.04 0.93 1.10 2wroT1 ILE 48 HD13 -0.06 0.05 0.03 -0.04 0.88 0.86 2wroT1 VAL 49 H -0.05 0.30 0.28 -0.55 8.24 8.21 2wroT1 VAL 49 HA -0.12 0.32 1.21 -0.75 4.13 4.78 2wroT1 VAL 49 HB -0.03 -0.03 -0.07 -0.04 2.12 1.94 2wroT1 VAL 49 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.90 2wroT1 VAL 49 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 2wroT1 ILE 50 H -0.16 0.54 0.30 -0.55 8.25 8.39 2wroT1 ILE 50 HA -0.15 0.25 1.03 -0.75 4.18 4.56 2wroT1 ILE 50 HB -0.33 -0.01 0.14 -0.04 1.89 1.65 2wroT1 ILE 50 HG12 -0.23 -0.02 -0.15 -0.04 1.49 1.05 2wroT1 ILE 50 HG13 -0.22 0.06 -0.22 -0.04 1.21 0.79 2wroT1 ILE 50 HG23 -0.71 -0.03 -0.16 -0.04 0.93 -0.02 2wroT1 ILE 50 HD13 -0.14 -0.02 -0.44 -0.04 0.88 0.24 2wroT1 ARG 51 H -0.30 0.09 0.19 -0.55 8.46 7.89 2wroT1 ARG 51 HA -0.08 0.10 0.55 -0.75 4.34 4.15 2wroT1 ARG 51 HB2 0.03 0.01 0.08 -0.04 1.90 1.97 2wroT1 ARG 51 HB3 -0.34 -0.02 0.11 -0.04 1.80 1.51 2wroT1 ARG 51 HG2 -0.07 -0.07 -0.13 -0.04 1.67 1.35 2wroT1 ARG 51 HG3 0.02 -0.02 -0.34 -0.04 1.67 1.29 2wroT1 ARG 51 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 2wroT1 ARG 51 HD3 0.02 0.11 -0.07 -0.04 3.22 3.24 2wroT1 ILE 52 H 0.05 0.18 -0.01 -0.55 8.25 7.93 2wroT1 ILE 52 HA 0.17 0.05 0.61 -0.75 4.18 4.25 2wroT1 ILE 52 HB 0.09 0.01 0.05 -0.04 1.89 1.99 2wroT1 ILE 52 HG12 0.34 -0.05 0.05 -0.04 1.49 1.79 2wroT1 ILE 52 HG13 0.18 0.16 -0.50 -0.04 1.21 1.00 2wroT1 ILE 52 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 2wroT1 ILE 52 HD13 0.22 0.01 -0.05 -0.04 0.88 1.02 2wroT1 ARG 53 H 0.08 0.43 -0.35 -0.55 8.46 8.07 2wroT1 ARG 53 HA 0.04 0.11 0.46 -0.75 4.34 4.20 2wroT1 ARG 53 HB2 0.02 -0.11 0.22 -0.04 1.90 1.98 2wroT1 ARG 53 HB3 0.01 0.06 0.10 -0.04 1.80 1.94 2wroT1 ARG 53 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.60 2wroT1 ARG 53 HG3 0.04 0.06 0.02 -0.04 1.67 1.74 2wroT1 ARG 53 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2wroT1 ARG 53 HD3 -0.00 0.06 0.06 -0.04 3.22 3.29 2wroT1 ARG 54 H 0.03 0.49 0.08 -0.55 8.46 8.51 2wroT1 ARG 54 HA 0.01 -0.00 0.28 -0.75 4.34 3.88 2wroT1 ARG 54 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2wroT1 ARG 54 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2wroT1 ARG 54 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2wroT1 ARG 54 HG3 0.03 0.21 0.15 -0.04 1.67 2.01 2wroT1 ARG 54 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 2wroT1 ARG 54 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2wroT1 ASN 55 H 0.01 0.15 -0.01 -0.55 8.53 8.13 2wroT1 ASN 55 HA 0.02 0.08 0.36 -0.75 4.76 4.47 2wroT1 ASN 55 HB2 0.00 0.11 -0.12 -0.04 2.88 2.83 2wroT1 ASN 55 HB3 -0.01 0.06 -0.12 -0.04 2.79 2.67 2wroT1 ASN 55 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 2wroT1 ASN 55 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 2wroT1 GLY 56 H 0.04 0.12 0.01 -0.55 8.43 8.05 2wroT1 GLY 56 HA2 0.07 0.06 0.35 -0.51 4.01 3.98 2wroT1 GLY 56 HA3 0.09 0.00 0.39 -0.51 4.01 3.98 2wroT1 PHE 57 H 0.24 0.11 0.25 -0.55 8.34 8.38 2wroT1 PHE 57 HA 0.17 0.08 0.48 -0.75 4.62 4.59 2wroT1 PHE 57 HB2 0.06 0.01 0.18 -0.04 3.15 3.36 2wroT1 PHE 57 HB3 0.03 -0.08 0.26 -0.04 3.06 3.24 2wroT1 PHE 57 HD2 0.20 0.01 -0.04 -0.04 7.28 7.40 2wroT1 PHE 57 HE2 0.18 -0.00 -0.11 -0.04 7.38 7.40 2wroT1 PHE 57 HZ -0.14 0.01 -0.09 -0.04 7.32 7.06 2wroT1 ASN 58 H -0.19 0.07 0.05 -0.55 8.53 7.92 2wroT1 ASN 58 HA -0.57 0.26 0.43 -0.75 4.76 4.13 2wroT1 ASN 58 HB2 -0.29 -0.01 0.20 -0.04 2.88 2.75 2wroT1 ASN 58 HB3 -0.71 -0.01 0.09 -0.04 2.79 2.13 2wroT1 ASN 58 HD21 -0.09 -0.02 0.04 -0.04 7.03 6.92 2wroT1 ASN 58 HD22 -0.28 0.01 0.04 -0.04 7.74 7.47 2wroT1 THR 59 H -0.09 0.55 -0.48 -0.55 8.28 7.71 2wroT1 THR 59 HA -0.03 0.29 0.35 -0.75 4.39 4.24 2wroT1 THR 59 HB -0.01 -0.13 -0.24 -0.04 4.32 3.90 2wroT1 THR 59 HG23 0.02 -0.24 -0.09 -0.04 1.22 0.87 2wroT1 THR 60 H 0.01 0.17 0.05 -0.55 8.28 7.97 2wroT1 THR 60 HA 0.15 0.43 0.97 -0.75 4.39 5.18 2wroT1 THR 60 HB 0.01 -0.04 -0.15 -0.04 4.32 4.10 2wroT1 THR 60 HG23 -0.07 0.11 -0.27 -0.04 1.22 0.95 2wroT1 PHE 61 H 0.66 0.24 -0.00 -0.55 8.34 8.69 2wroT1 PHE 61 HA -0.01 -0.03 0.50 -0.75 4.62 4.33 2wroT1 PHE 61 HB2 0.05 0.09 0.19 -0.04 3.15 3.44 2wroT1 PHE 61 HB3 0.12 -0.04 0.09 -0.04 3.06 3.19 2wroT1 PHE 61 HD2 0.04 -0.02 0.01 -0.04 7.28 7.26 2wroT1 PHE 61 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.31 2wroT1 PHE 61 HZ 0.16 0.06 -0.12 -0.04 7.32 7.38 2wroT1 THR 62 H -0.11 0.40 0.27 -0.55 8.28 8.29 2wroT1 THR 62 HA -0.58 0.12 0.92 -0.75 4.39 4.09 2wroT1 THR 62 HB -0.26 0.27 0.12 -0.04 4.32 4.42 2wroT1 THR 62 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.84 2wroT1 VAL 63 H -0.56 0.52 0.19 -0.55 8.24 7.85 2wroT1 VAL 63 HA -0.17 0.33 1.20 -0.75 4.13 4.73 2wroT1 VAL 63 HB -0.32 -0.11 -0.06 -0.04 2.12 1.59 2wroT1 VAL 63 HG13 0.14 0.03 -0.23 -0.04 0.97 0.87 2wroT1 VAL 63 HG23 -0.29 -0.02 -0.26 -0.04 0.95 0.34 2wroT1 ARG 64 H -0.01 0.82 0.44 -0.55 8.46 9.16 2wroT1 ARG 64 HA 0.06 0.47 1.19 -0.75 4.34 5.30 2wroT1 ARG 64 HB2 -0.06 -0.03 -0.13 -0.04 1.90 1.64 2wroT1 ARG 64 HB3 -0.06 -0.04 -0.00 -0.04 1.80 1.65 2wroT1 ARG 64 HG2 -0.04 -0.05 -0.18 -0.04 1.67 1.36 2wroT1 ARG 64 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2wroT1 ARG 64 HD2 -0.04 -0.01 -0.10 -0.04 3.22 3.02 2wroT1 ARG 64 HD3 -0.07 -0.03 -0.13 -0.04 3.22 2.95 2wroT1 LYS 65 H -0.00 0.52 0.41 -0.55 8.42 8.80 2wroT1 LYS 65 HA -0.05 0.00 0.49 -0.75 4.32 4.01 2wroT1 LYS 65 HB2 -0.04 0.04 0.36 -0.04 1.87 2.19 2wroT1 LYS 65 HB3 -0.15 -0.06 -0.29 -0.04 1.79 1.25 2wroT1 LYS 65 HG2 -0.18 0.13 -0.08 -0.04 1.46 1.29 2wroT1 LYS 65 HG3 -0.13 -0.09 -0.37 -0.04 1.46 0.83 2wroT1 LYS 65 HD2 -0.07 0.05 0.18 -0.04 1.69 1.81 2wroT1 LYS 65 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.53 2wroT1 LYS 65 HE2 -0.06 0.03 0.07 -0.04 2.99 3.00 2wroT1 LYS 65 HE3 -0.07 -0.58 0.19 -0.04 2.99 2.50 2wroT1 VAL 66 H -0.07 0.17 0.13 -0.55 8.24 7.92 2wroT1 VAL 66 HA -0.05 0.37 1.21 -0.75 4.13 4.91 2wroT1 VAL 66 HB -0.03 0.06 0.04 -0.04 2.12 2.15 2wroT1 VAL 66 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.65 2wroT1 VAL 66 HG23 -0.04 -0.03 0.12 -0.04 0.95 0.95 2wroT1 SER 67 H -0.10 0.25 -0.01 -0.55 8.46 8.05 2wroT1 SER 67 HA -0.23 0.05 0.75 -0.75 4.49 4.30 2wroT1 SER 67 HB2 -0.15 0.02 0.11 -0.04 3.95 3.88 2wroT1 SER 67 HB3 -0.23 -0.02 0.02 -0.04 3.93 3.65 2wroT1 TYR 68 H -0.21 0.15 0.07 -0.55 8.29 7.75 2wroT1 TYR 68 HA -0.03 0.01 0.34 -0.75 4.56 4.13 2wroT1 TYR 68 HB2 -0.04 0.49 0.42 -0.04 3.06 3.89 2wroT1 TYR 68 HB3 -0.03 -0.08 0.14 -0.04 2.98 2.98 2wroT1 TYR 68 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 2wroT1 TYR 68 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2wroT1 GLY 69 H 0.14 0.11 0.09 -0.55 8.43 8.23 2wroT1 GLY 69 HA2 0.03 0.03 0.23 -0.51 4.01 3.79 2wroT1 GLY 69 HA3 0.04 -0.00 0.35 -0.51 4.01 3.89 2wroT1 VAL 70 H 0.06 0.63 -0.82 -0.55 8.24 7.55 2wroT1 VAL 70 HA 0.01 0.17 1.08 -0.75 4.13 4.64 2wroT1 VAL 70 HB 0.03 0.05 -0.12 -0.04 2.12 2.04 2wroT1 VAL 70 HG13 0.01 0.06 0.00 -0.04 0.97 1.00 2wroT1 VAL 70 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.65 2wroT1 GLY 71 H 0.00 0.14 0.17 -0.55 8.43 8.20 2wroT1 GLY 71 HA2 -0.02 0.15 0.81 -0.51 4.01 4.44 2wroT1 GLY 71 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 2wroT1 VAL 72 H -0.01 0.47 0.33 -0.55 8.24 8.48 2wroT1 VAL 72 HA 0.02 0.16 0.92 -0.75 4.13 4.47 2wroT1 VAL 72 HB 0.06 -0.04 -0.13 -0.04 2.12 1.98 2wroT1 VAL 72 HG13 0.06 0.00 -0.00 -0.04 0.97 0.99 2wroT1 VAL 72 HG23 -0.05 0.14 -0.13 -0.04 0.95 0.86 2wroT1 GLU 73 H 0.04 0.23 0.15 -0.55 8.60 8.47 2wroT1 GLU 73 HA 0.04 0.41 1.30 -0.75 4.29 5.28 2wroT1 GLU 73 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.05 2wroT1 GLU 73 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.91 2wroT1 GLU 73 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.26 2wroT1 GLU 73 HG3 -0.01 -0.10 -0.43 -0.04 2.34 1.77 2wroT1 ARG 74 H -0.21 0.50 0.28 -0.55 8.46 8.47 2wroT1 ARG 74 HA -0.33 0.16 0.83 -0.75 4.34 4.25 2wroT1 ARG 74 HB2 -1.45 -0.00 0.01 -0.04 1.90 0.41 2wroT1 ARG 74 HB3 -1.43 0.02 -0.06 -0.04 1.80 0.29 2wroT1 ARG 74 HG2 -0.16 -0.00 -0.09 -0.04 1.67 1.38 2wroT1 ARG 74 HG3 -0.97 0.03 -0.09 -0.04 1.67 0.61 2wroT1 ARG 74 HD2 -0.29 0.04 -0.02 -0.04 3.22 2.92 2wroT1 ARG 74 HD3 -0.33 -0.05 0.13 -0.04 3.22 2.94 2wroT1 ILE 75 H -0.68 0.29 0.20 -0.55 8.25 7.51 2wroT1 ILE 75 HA -0.70 0.13 0.86 -0.75 4.18 3.72 2wroT1 ILE 75 HB -0.23 -0.04 0.00 -0.04 1.89 1.58 2wroT1 ILE 75 HG12 -0.15 -0.01 -0.12 -0.04 1.49 1.18 2wroT1 ILE 75 HG13 -0.27 0.15 -0.31 -0.04 1.21 0.74 2wroT1 ILE 75 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.70 2wroT1 ILE 75 HD13 -0.19 -0.08 -0.21 -0.04 0.88 0.35 2wroT1 PHE 76 H -0.29 0.44 0.04 -0.55 8.34 7.98 2wroT1 PHE 76 HA -0.03 0.28 1.13 -0.75 4.62 5.25 2wroT1 PHE 76 HB2 0.80 -0.00 0.03 -0.04 3.15 3.94 2wroT1 PHE 76 HB3 0.16 -0.05 -0.03 -0.04 3.06 3.09 2wroT1 PHE 76 HD2 -0.46 0.01 -0.12 -0.04 7.28 6.67 2wroT1 PHE 76 HE2 -0.27 -0.01 -0.15 -0.04 7.38 6.91 2wroT1 PHE 76 HZ -0.63 0.01 -0.16 -0.04 7.32 6.51 2wroT1 PRO 77 HA -0.08 0.13 0.27 -0.51 4.44 4.25 2wroT1 PRO 77 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 2wroT1 PRO 77 HB3 -0.16 0.04 0.10 -0.04 2.02 1.95 2wroT1 PRO 77 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2wroT1 PRO 77 HG3 -0.04 0.04 0.05 -0.04 2.03 2.05 2wroT1 PRO 77 HD2 0.11 0.07 0.21 -0.04 3.68 4.02 2wroT1 PRO 77 HD3 0.07 0.23 0.17 -0.04 3.65 4.08 2wroT1 LEU 78 H 0.15 -0.05 -0.70 -0.55 8.37 7.22 2wroT1 LEU 78 HA 0.09 -0.04 0.19 -0.75 4.35 3.84 2wroT1 LEU 78 HB2 -0.18 0.50 -0.24 -0.04 1.64 1.68 2wroT1 LEU 78 HB3 -0.33 -0.02 0.19 -0.04 1.64 1.45 2wroT1 LEU 78 HG -0.28 -0.09 -0.03 -0.04 1.64 1.21 2wroT1 LEU 78 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.78 2wroT1 LEU 78 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 2wroT1 HIS 79 H -0.01 0.08 -0.45 -0.55 8.41 7.49 2wroT1 HIS 79 HA 0.04 0.17 0.86 -0.75 4.63 4.95 2wroT1 HIS 79 HB2 0.17 -0.04 -0.11 -0.04 3.26 3.25 2wroT1 HIS 79 HB3 0.18 0.10 -0.12 -0.04 3.20 3.31 2wroT1 HIS 79 HD2 0.95 -0.10 -0.17 -0.04 6.97 7.59 2wroT1 HIS 79 HE1 0.06 -0.01 0.05 -0.04 7.75 7.81 2wroT1 SER 80 H 0.10 0.23 0.04 -0.55 8.46 8.29 2wroT1 SER 80 HA 0.05 0.06 0.34 -0.75 4.49 4.18 2wroT1 SER 80 HB2 0.12 -0.03 -0.17 -0.04 3.95 3.82 2wroT1 SER 80 HB3 0.04 0.25 0.55 -0.04 3.93 4.72 2wroT1 PRO 81 HA -0.13 0.07 0.40 -0.51 4.44 4.28 2wroT1 PRO 81 HB2 -1.21 0.03 0.03 -0.04 2.28 1.09 2wroT1 PRO 81 HB3 -1.00 -0.08 0.14 -0.04 2.02 1.04 2wroT1 PRO 81 HG2 -0.35 0.04 0.10 -0.04 2.03 1.79 2wroT1 PRO 81 HG3 -0.12 0.03 0.11 -0.04 2.03 2.02 2wroT1 PRO 81 HD2 -0.17 0.09 0.10 -0.04 3.68 3.66 2wroT1 PRO 81 HD3 -0.05 0.17 0.31 -0.04 3.65 4.04 2wroT1 LEU 82 H -0.20 0.00 -0.45 -0.55 8.37 7.18 2wroT1 LEU 82 HA -0.19 0.06 0.42 -0.75 4.35 3.88 2wroT1 LEU 82 HB2 -0.05 0.01 -0.09 -0.04 1.64 1.47 2wroT1 LEU 82 HB3 -0.17 0.16 -0.05 -0.04 1.64 1.54 2wroT1 LEU 82 HG -0.18 0.00 -0.08 -0.04 1.64 1.34 2wroT1 LEU 82 HD13 -0.04 -0.03 -0.44 -0.04 0.93 0.38 2wroT1 LEU 82 HD23 0.06 -0.07 -0.20 -0.04 0.89 0.64 2wroT1 ILE 83 H -0.06 0.03 0.25 -0.55 8.25 7.92 2wroT1 ILE 83 HA -0.02 0.10 0.57 -0.75 4.18 4.08 2wroT1 ILE 83 HB 0.00 -0.10 0.15 -0.04 1.89 1.91 2wroT1 ILE 83 HG12 0.00 -0.00 -0.22 -0.04 1.49 1.23 2wroT1 ILE 83 HG13 -0.00 0.19 -0.20 -0.04 1.21 1.16 2wroT1 ILE 83 HG23 0.01 0.01 0.03 -0.04 0.93 0.93 2wroT1 ILE 83 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2wroT1 GLN 84 H -0.00 0.01 0.08 -0.55 8.47 8.01 2wroT1 GLN 84 HA 0.00 0.06 0.29 -0.75 4.36 3.97 2wroT1 GLN 84 HB2 0.01 -0.11 0.13 -0.04 2.15 2.14 2wroT1 GLN 84 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 2wroT1 GLN 84 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 2wroT1 GLN 84 HG3 0.00 0.04 -0.24 -0.04 2.39 2.15 2wroT1 GLN 84 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2wroT1 GLN 84 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2wroT1 LYS 85 H 0.02 0.05 0.14 -0.55 8.42 8.08 2wroT1 LYS 85 HA 0.00 0.14 0.54 -0.75 4.32 4.25 2wroT1 LYS 85 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.83 2wroT1 LYS 85 HB3 0.07 -0.10 0.11 -0.04 1.79 1.83 2wroT1 LYS 85 HG2 -0.05 0.06 -0.03 -0.04 1.46 1.41 2wroT1 LYS 85 HG3 -0.02 0.32 -0.40 -0.04 1.46 1.32 2wroT1 LYS 85 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.53 2wroT1 LYS 85 HD3 0.09 -0.06 -0.10 -0.04 1.68 1.57 2wroT1 LYS 85 HE2 0.04 0.03 -0.10 -0.04 2.99 2.91 2wroT1 LYS 85 HE3 0.26 -0.05 -0.10 -0.04 2.99 3.06 2wroT1 ILE 86 H 0.02 0.01 0.10 -0.55 8.25 7.83 2wroT1 ILE 86 HA 0.03 -0.03 0.41 -0.75 4.18 3.85 2wroT1 ILE 86 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 2wroT1 ILE 86 HG12 0.02 0.09 -0.25 -0.04 1.49 1.31 2wroT1 ILE 86 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 2wroT1 ILE 86 HG23 0.01 -0.01 0.06 -0.04 0.93 0.96 2wroT1 ILE 86 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2wroT1 ASP 87 H 0.05 0.02 0.23 -0.55 8.40 8.15 2wroT1 ASP 87 HA 0.02 0.11 0.86 -0.75 4.63 4.87 2wroT1 ASP 87 HB2 0.03 -0.15 0.11 -0.04 2.71 2.66 2wroT1 ASP 87 HB3 0.10 0.08 0.10 -0.04 2.70 2.94 2wroT1 ILE 88 H 0.01 0.11 0.36 -0.55 8.25 8.17 2wroT1 ILE 88 HA 0.01 0.18 0.82 -0.75 4.18 4.44 2wroT1 ILE 88 HB 0.00 0.13 0.22 -0.04 1.89 2.21 2wroT1 ILE 88 HG12 0.00 -0.10 -0.15 -0.04 1.49 1.21 2wroT1 ILE 88 HG13 0.00 -0.00 -0.12 -0.04 1.21 1.04 2wroT1 ILE 88 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2wroT1 ILE 88 HD13 0.01 0.02 -0.19 -0.04 0.88 0.67 2wroT1 VAL 89 H 0.01 0.44 0.18 -0.55 8.24 8.32 2wroT1 VAL 89 HA 0.02 0.19 0.88 -0.75 4.13 4.47 2wroT1 VAL 89 HB 0.01 0.01 0.17 -0.04 2.12 2.27 2wroT1 VAL 89 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 2wroT1 VAL 89 HG23 0.01 0.04 -0.17 -0.04 0.95 0.78 2wroT1 GLN 90 H 0.04 0.25 -0.09 -0.55 8.47 8.12 2wroT1 GLN 90 HA 0.05 -0.35 0.40 -0.75 4.36 3.70 2wroT1 GLN 90 HB2 0.05 0.06 0.11 -0.04 2.15 2.34 2wroT1 GLN 90 HB3 0.06 0.12 -0.07 -0.04 2.02 2.09 2wroT1 GLN 90 HG2 0.13 0.05 0.03 -0.04 2.40 2.57 2wroT1 GLN 90 HG3 0.12 -0.12 0.02 -0.04 2.39 2.37 2wroT1 GLN 90 HE21 0.05 0.06 0.02 -0.04 6.97 7.07 2wroT1 GLN 90 HE22 0.05 -0.04 0.05 -0.04 7.69 7.71 2wroT1 ARG 91 H 0.03 0.07 -0.28 -0.55 8.46 7.73 2wroT1 ARG 91 HA 0.03 -0.37 0.37 -0.75 4.34 3.61 2wroT1 ARG 91 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 2wroT1 ARG 91 HB3 0.02 0.29 0.06 -0.04 1.80 2.13 2wroT1 ARG 91 HG2 0.02 -0.23 -0.01 -0.04 1.67 1.40 2wroT1 ARG 91 HG3 0.02 0.08 -0.24 -0.04 1.67 1.48 2wroT1 ARG 91 HD2 0.01 0.15 -0.08 -0.04 3.22 3.26 2wroT1 ARG 91 HD3 0.01 -0.11 -0.18 -0.04 3.22 2.90 2wroT1 GLY 92 H 0.03 0.24 0.48 -0.55 8.43 8.63 2wroT1 GLY 92 HA2 0.04 0.18 0.68 -0.51 4.01 4.40 2wroT1 GLY 92 HA3 0.04 0.02 0.60 -0.51 4.01 4.17 2wroT1 ARG 93 H 0.04 0.28 0.22 -0.55 8.46 8.44 2wroT1 ARG 93 HA 0.03 -0.03 0.25 -0.75 4.34 3.84 2wroT1 ARG 93 HB2 0.04 0.22 -0.31 -0.04 1.90 1.81 2wroT1 ARG 93 HB3 0.04 -0.03 0.18 -0.04 1.80 1.94 2wroT1 ARG 93 HG2 0.03 -0.03 -0.39 -0.04 1.67 1.24 2wroT1 ARG 93 HG3 0.02 -0.03 -0.22 -0.04 1.67 1.40 2wroT1 ARG 93 HD2 0.03 0.03 0.03 -0.04 3.22 3.26 2wroT1 ARG 93 HD3 0.02 -0.11 -0.02 -0.04 3.22 3.07 2wroT1 ALA 94 H 0.05 0.00 -0.60 -0.55 8.40 7.31 2wroT1 ALA 94 HA 0.10 0.09 0.48 -0.75 4.34 4.26 2wroT1 ALA 94 HB3 0.07 0.07 0.25 -0.04 1.41 1.76 2wroT1 ARG 95 H 0.07 0.38 0.34 -0.55 8.46 8.69 2wroT1 ARG 95 HA 0.03 0.02 0.32 -0.75 4.34 3.95 2wroT1 ARG 95 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 2wroT1 ARG 95 HB3 0.01 -0.06 0.22 -0.04 1.80 1.93 2wroT1 ARG 95 HG2 0.03 0.28 0.14 -0.04 1.67 2.07 2wroT1 ARG 95 HG3 0.01 -0.02 0.12 -0.04 1.67 1.74 2wroT1 ARG 95 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 2wroT1 ARG 95 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2wroT1 ARG 96 H 0.08 0.48 -1.36 -0.55 8.46 7.11 2wroT1 ARG 96 HA 0.05 0.01 0.42 -0.75 4.34 4.07 2wroT1 ARG 96 HB2 0.04 0.13 -0.11 -0.04 1.90 1.92 2wroT1 ARG 96 HB3 0.15 -0.04 -0.27 -0.04 1.80 1.61 2wroT1 ARG 96 HG2 0.16 -0.01 -0.84 -0.04 1.67 0.93 2wroT1 ARG 96 HG3 0.09 -0.22 -0.07 -0.04 1.67 1.42 2wroT1 ARG 96 HD2 0.12 -0.05 -0.11 -0.04 3.22 3.13 2wroT1 ARG 96 HD3 0.12 0.05 -0.06 -0.04 3.22 3.29 2wroT1 ALA 97 H 0.07 0.08 0.04 -0.55 8.40 8.04 2wroT1 ALA 97 HA 0.06 0.17 0.56 -0.75 4.34 4.38 2wroT1 ALA 97 HB3 0.06 -0.02 0.16 -0.04 1.41 1.58 2wroT1 LYS 98 H 0.11 0.10 0.09 -0.55 8.42 8.16 2wroT1 LYS 98 HA 0.01 0.08 0.41 -0.75 4.32 4.07 2wroT1 LYS 98 HB2 0.20 0.02 0.21 -0.04 1.87 2.25 2wroT1 LYS 98 HB3 0.52 -0.03 0.12 -0.04 1.79 2.36 2wroT1 LYS 98 HG2 0.44 0.04 0.05 -0.04 1.46 1.94 2wroT1 LYS 98 HG3 0.22 -0.05 0.06 -0.04 1.46 1.65 2wroT1 LYS 98 HD2 0.09 -0.02 0.03 -0.04 1.69 1.76 2wroT1 LYS 98 HD3 0.12 0.03 0.08 -0.04 1.68 1.86 2wroT1 LYS 98 HE2 0.14 0.04 0.01 -0.04 2.99 3.14 2wroT1 LYS 98 HE3 0.11 -0.10 -0.02 -0.04 2.99 2.93 2wroT1 LEU 99 H -0.03 0.43 0.16 -0.55 8.37 8.39 2wroT1 LEU 99 HA 0.37 0.14 0.58 -0.75 4.35 4.69 2wroT1 LEU 99 HB2 -0.07 -0.11 0.17 -0.04 1.64 1.60 2wroT1 LEU 99 HB3 0.26 0.08 -0.08 -0.04 1.64 1.86 2wroT1 LEU 99 HG -0.01 0.36 0.26 -0.04 1.64 2.21 2wroT1 LEU 99 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 2wroT1 LEU 99 HD23 0.01 0.02 0.15 -0.04 0.89 1.03 2wroT1 TYR 100 H 0.29 0.16 -0.48 -0.55 8.29 7.72 2wroT1 TYR 100 HA -0.05 0.03 0.19 -0.75 4.56 3.97 2wroT1 TYR 100 HB2 0.05 0.05 -0.06 -0.04 3.06 3.06 2wroT1 TYR 100 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 2wroT1 TYR 100 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 2wroT1 TYR 100 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 2wroT1 PHE 101 H 0.44 0.07 -0.75 -0.55 8.34 7.55 2wroT1 PHE 101 HA 0.06 -0.02 0.23 -0.75 4.62 4.13 2wroT1 PHE 101 HB2 0.03 0.02 -0.06 -0.04 3.15 3.10 2wroT1 PHE 101 HB3 0.05 -0.02 -0.00 -0.04 3.06 3.05 2wroT1 PHE 101 HD2 0.04 -0.07 -0.20 -0.04 7.28 7.01 2wroT1 PHE 101 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 2wroT1 PHE 101 HZ 0.02 0.05 -0.03 -0.04 7.32 7.31 2wroT1 ILE 102 H -1.14 0.45 -0.18 -0.55 8.25 6.83 2wroT1 ILE 102 HA -0.35 0.04 0.12 -0.75 4.18 3.24 2wroT1 ILE 102 HB -0.26 -0.05 0.01 -0.04 1.89 1.55 2wroT1 ILE 102 HG12 -0.20 -0.03 -0.18 -0.04 1.49 1.04 2wroT1 ILE 102 HG13 -0.13 0.13 -0.82 -0.04 1.21 0.35 2wroT1 ILE 102 HG23 -0.63 0.06 -0.00 -0.04 0.93 0.32 2wroT1 ILE 102 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 2wroT1 ARG 103 H -0.08 0.50 -0.67 -0.55 8.46 7.66 2wroT1 ARG 103 HA -0.02 -0.04 0.32 -0.75 4.34 3.84 2wroT1 ARG 103 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 2wroT1 ARG 103 HB3 0.03 -0.04 0.05 -0.04 1.80 1.79 2wroT1 ARG 103 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.52 2wroT1 ARG 103 HG3 0.02 0.16 0.09 -0.04 1.67 1.90 2wroT1 ARG 103 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2wroT1 ARG 103 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 2wroT1 ASN 104 H 0.05 0.09 0.06 -0.55 8.53 8.18 2wroT1 ASN 104 HA 0.03 -0.02 0.28 -0.75 4.76 4.30 2wroT1 ASN 104 HB2 0.08 0.02 0.07 -0.04 2.88 3.00 2wroT1 ASN 104 HB3 0.05 0.00 0.03 -0.04 2.79 2.84 2wroT1 ASN 104 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 2wroT1 ASN 104 HD22 0.06 -0.00 -0.00 -0.04 7.74 7.75 2wroT1 LEU 105 H 0.05 0.30 -1.09 -0.55 8.37 7.07 2wroT1 LEU 105 HA 0.03 0.08 0.67 -0.75 4.35 4.38 2wroT1 LEU 105 HB2 0.11 -0.06 -0.19 -0.04 1.64 1.45 2wroT1 LEU 105 HB3 0.08 -0.07 0.12 -0.04 1.64 1.72 2wroT1 LEU 105 HG 0.04 0.23 -0.03 -0.04 1.64 1.84 2wroT1 LEU 105 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.84 2wroT1 LEU 105 HD23 0.03 -0.02 0.04 -0.04 0.89 0.91 2wroT1 SER 106 H 0.01 0.18 0.15 -0.55 8.46 8.25 2wroT1 SER 106 HA -0.01 0.07 0.68 -0.75 4.49 4.48 2wroT1 SER 106 HB2 -0.03 -0.17 0.17 -0.04 3.95 3.89 2wroT1 SER 106 HB3 -0.03 0.29 0.17 -0.04 3.93 4.33 2wroT1 ASP 107 H -0.01 0.22 0.13 -0.55 8.40 8.20 2wroT1 ASP 107 HA -0.01 0.09 0.31 -0.75 4.63 4.28 2wroT1 ASP 107 HB2 0.00 0.02 0.25 -0.04 2.71 2.94 2wroT1 ASP 107 HB3 0.01 0.40 0.66 -0.04 2.70 3.73 2wroT1 ARG 108 H 0.01 0.19 0.15 -0.55 8.46 8.26 2wroT1 ARG 108 HA 0.00 0.17 0.78 -0.75 4.34 4.54 2wroT1 ARG 108 HB2 0.00 0.07 0.09 -0.04 1.90 2.02 2wroT1 ARG 108 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 2wroT1 ARG 108 HG2 0.01 -0.08 0.07 -0.04 1.67 1.62 2wroT1 ARG 108 HG3 0.01 0.06 -0.19 -0.04 1.67 1.52 2wroT1 ARG 108 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 2wroT1 ARG 108 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2wroT1 GLU 109 H 0.02 0.00 -0.07 -0.55 8.60 8.00 2wroT1 GLU 109 HA 0.03 0.11 0.23 -0.75 4.29 3.90 2wroT1 GLU 109 HB2 0.04 0.14 -0.14 -0.04 2.09 2.08 2wroT1 GLU 109 HB3 0.05 0.04 -0.04 -0.04 1.99 2.00 2wroT1 GLU 109 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 2wroT1 GLU 109 HG3 0.02 -0.15 -0.02 -0.04 2.34 2.15 2wroT1 ILE 110 H 0.01 -0.06 -0.68 -0.55 8.25 6.97 2wroT1 ILE 110 HA 0.02 0.10 0.33 -0.75 4.18 3.87 2wroT1 ILE 110 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2wroT1 ILE 110 HG12 -0.01 -0.21 0.05 -0.04 1.49 1.28 2wroT1 ILE 110 HG13 -0.03 0.03 0.07 -0.04 1.21 1.23 2wroT1 ILE 110 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 2wroT1 ILE 110 HD13 -0.07 0.06 0.02 -0.04 0.88 0.84 2wroT1 ARG 111 H 0.01 0.12 -0.18 -0.55 8.46 7.86 2wroT1 ARG 111 HA 0.02 0.05 0.42 -0.75 4.34 4.08 2wroT1 ARG 111 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 2wroT1 ARG 111 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2wroT1 ARG 111 HG2 0.00 -0.04 0.15 -0.04 1.67 1.74 2wroT1 ARG 111 HG3 0.01 0.07 0.21 -0.04 1.67 1.92 2wroT1 ARG 111 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 2wroT1 ARG 111 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.23 2wroT1 ARG 112 H 0.04 -0.11 0.37 -0.55 8.46 8.21 2wroT1 ARG 112 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 2wroT1 ARG 112 HB2 0.02 -0.08 0.11 -0.04 1.90 1.91 2wroT1 ARG 112 HB3 0.02 0.23 -0.22 -0.04 1.80 1.79 2wroT1 ARG 112 HG2 0.04 0.64 -0.06 -0.04 1.67 2.25 2wroT1 ARG 112 HG3 0.04 -0.05 -0.33 -0.04 1.67 1.28 2wroT1 ARG 112 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 2wroT1 ARG 112 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 2wroT1 LYS 113 H 0.06 0.51 0.37 -0.55 8.42 8.80 2wroT1 LYS 113 HA 0.06 0.13 0.84 -0.75 4.32 4.60 2wroT1 LYS 113 HB2 0.13 0.23 0.22 -0.04 1.87 2.41 2wroT1 LYS 113 HB3 0.21 -0.03 0.04 -0.04 1.79 1.97 2wroT1 LYS 113 HG2 0.06 -0.00 -0.02 -0.04 1.46 1.46 2wroT1 LYS 113 HG3 0.14 -0.02 0.01 -0.04 1.46 1.54 2wroT1 LYS 113 HD2 0.03 -0.02 0.10 -0.04 1.69 1.75 2wroT1 LYS 113 HD3 0.03 0.03 0.16 -0.04 1.68 1.86 2wroT1 LYS 113 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 2wroT1 LYS 113 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2wroT1 LEU 114 H 0.05 -0.06 0.18 -0.55 8.37 7.99 2wroT1 LEU 114 HA 0.06 0.31 0.85 -0.75 4.35 4.81 2wroT1 LEU 114 HB2 0.02 -0.10 0.18 -0.04 1.64 1.70 2wroT1 LEU 114 HB3 0.04 0.18 0.16 -0.04 1.64 1.99 2wroT1 LEU 114 HG 0.08 0.01 -0.05 -0.04 1.64 1.63 2wroT1 LEU 114 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2wroT1 LEU 114 HD23 0.21 0.13 -0.34 -0.04 0.89 0.85 2wroT1 ARG 115 H 0.03 0.17 -0.20 -0.55 8.46 7.91 2wroT1 ARG 115 HA 0.02 0.07 0.39 -0.75 4.34 4.07 2wroT1 ARG 115 HB2 0.02 0.06 -0.03 -0.04 1.90 1.91 2wroT1 ARG 115 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 2wroT1 ARG 115 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.46 2wroT1 ARG 115 HG3 0.02 0.04 -0.03 -0.04 1.67 1.66 2wroT1 ARG 115 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2wroT1 ARG 115 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2wroT1 ALA 116 H 0.01 0.10 0.09 -0.55 8.40 8.06 2wroT1 ALA 116 HA 0.02 0.07 0.43 -0.75 4.34 4.11 2wroT1 ALA 116 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2wroT1 ASP 117 H 0.02 0.11 0.07 -0.55 8.40 8.05 2wroT1 ASP 117 HA 0.02 0.19 0.76 -0.75 4.63 4.85 2wroT1 ASP 117 HB2 0.03 0.14 -0.03 -0.04 2.71 2.80 2wroT1 ASP 117 HB3 0.03 0.03 0.31 -0.04 2.70 3.02 2wroT1 ARG 118 H 0.01 0.38 -0.19 -0.55 8.46 8.11 2wroT1 ARG 118 HA 0.01 0.06 0.30 -0.75 4.34 3.96 2wroT1 ARG 118 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 2wroT1 ARG 118 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 2wroT1 ARG 118 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2wroT1 ARG 118 HG3 0.01 0.08 0.01 -0.04 1.67 1.72 2wroT1 ARG 118 HD2 0.01 0.01 0.00 -0.04 3.22 3.19 2wroT1 ARG 118 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2wroT1 LYS 119 H 0.01 0.11 -0.45 -0.55 8.42 7.53 2wroT1 LYS 119 HA 0.01 0.06 0.32 -0.75 4.32 3.96 2wroT1 LYS 119 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2wroT1 LYS 119 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 2wroT1 LYS 119 HG2 0.01 0.04 -0.20 -0.04 1.46 1.27 2wroT1 LYS 119 HG3 0.01 0.00 0.00 -0.04 1.46 1.44 2wroT1 LYS 119 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 2wroT1 LYS 119 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 2wroT1 LYS 119 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2wroT1 LYS 119 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2wroT1 ARG 120 H 0.02 0.54 -0.25 -0.55 8.46 8.22 2wroT1 ARG 120 HA 0.02 0.18 0.65 -0.75 4.34 4.44 2wroT1 ARG 120 HB2 0.03 0.04 0.11 -0.04 1.90 2.03 2wroT1 ARG 120 HB3 0.03 -0.01 0.18 -0.04 1.80 1.96 2wroT1 ARG 120 HG2 0.02 0.05 -0.06 -0.04 1.67 1.63 2wroT1 ARG 120 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.56 2wroT1 ARG 120 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2wroT1 ARG 120 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2wroT1 ILE 121 H 0.01 0.55 -0.43 -0.55 8.25 7.83 2wroT1 ILE 121 HA 0.02 0.17 0.73 -0.75 4.18 4.35 2wroT1 ILE 121 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 2wroT1 ILE 121 HG12 0.02 0.08 0.07 -0.04 1.49 1.62 2wroT1 ILE 121 HG13 0.02 0.00 -0.42 -0.04 1.21 0.78 2wroT1 ILE 121 HG23 0.01 0.00 -0.15 -0.04 0.93 0.76 2wroT1 ILE 121 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2wroT1 ASP 122 H 0.01 1.07 0.33 -0.55 8.40 9.27 2wroT1 ASP 122 HA 0.01 0.04 0.39 -0.75 4.63 4.31 2wroT1 ASP 122 HB2 0.01 0.06 -0.03 -0.04 2.71 2.70 2wroT1 ASP 122 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 2wroT1 GLN 123 H 0.01 0.10 -0.76 -0.55 8.47 7.28 2wroT1 GLN 123 HA 0.01 0.15 0.80 -0.75 4.36 4.56 2wroT1 GLN 123 HB2 0.01 0.00 0.14 -0.04 2.15 2.25 2wroT1 GLN 123 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 2wroT1 GLN 123 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 2wroT1 GLN 123 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2wroT1 GLN 123 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2wroT1 GLN 123 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2wroT1 ASP 124 H 0.01 0.64 -0.17 -0.55 8.40 8.32 2wroT1 ASP 124 HA 0.01 0.23 0.74 -0.75 4.63 4.86 2wroT1 ASP 124 HB2 0.01 0.05 0.22 -0.04 2.71 2.95 2wroT1 ASP 124 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2wroT1 ARG 125 H 0.01 0.47 0.17 -0.55 8.46 8.56 2wroT1 ARG 125 HA 0.01 0.16 0.60 -0.75 4.34 4.36 2wroT1 ARG 125 HB2 0.01 0.02 0.03 -0.04 1.90 1.91 2wroT1 ARG 125 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 2wroT1 ARG 125 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2wroT1 ARG 125 HG3 0.01 -0.00 0.00 -0.04 1.67 1.63 2wroT1 ARG 125 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2wroT1 ARG 125 HD3 0.01 0.05 -0.12 -0.04 3.22 3.12 2wroT1 ALA 126 H 0.01 -0.13 -0.60 -0.55 8.40 7.13 2wroT1 ALA 126 HA 0.00 0.20 0.84 -0.75 4.34 4.63 2wroT1 ALA 126 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2wroT1 ALA 127 H 0.00 -0.01 -0.47 -0.55 8.40 7.38 2wroT1 ALA 127 HA 0.00 0.16 0.76 -0.75 4.34 4.50 2wroT1 ALA 127 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2wroT1 GLU 128 H 0.00 0.05 -0.60 -0.55 8.60 7.51 2wroT1 GLU 128 HA 0.00 0.22 0.74 -0.75 4.29 4.50 2wroT1 GLU 128 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2wroT1 GLU 128 HB3 0.01 0.26 0.12 -0.04 1.99 2.34 2wroT1 GLU 128 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 2wroT1 GLU 128 HG3 0.00 -0.19 -0.50 -0.04 2.34 1.61 2wroT1 ARG 129 H 0.00 0.05 -0.29 -0.55 8.46 7.67 2wroT1 ARG 129 HA 0.00 -0.07 0.31 -0.75 4.34 3.83 2wroT1 ARG 129 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 2wroT1 ARG 129 HB3 -0.00 0.08 -0.19 -0.04 1.80 1.64 2wroT1 ARG 129 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 2wroT1 ARG 129 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 2wroT1 ARG 129 HD2 -0.00 -0.45 -0.12 -0.04 3.22 2.61 2wroT1 ARG 129 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 2wroT1 ALA 130 H 0.00 0.09 -0.07 -0.55 8.40 7.88 2wroT1 ALA 130 HA 0.00 0.29 0.80 -0.75 4.34 4.67 2wroT1 ALA 130 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2wroT1 ALA 131 H -0.00 0.19 -0.45 -0.55 8.40 7.59 2wroT1 ALA 131 HA -0.00 0.03 0.42 -0.75 4.34 4.04 2wroT1 ALA 131 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2wroT1 LYS 132 H 0.00 0.28 0.32 -0.55 8.42 8.47 2wroT1 LYS 132 HA -0.00 0.10 0.52 -0.75 4.32 4.19 2wroT1 LYS 132 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2wroT1 LYS 132 HB3 0.00 0.02 0.19 -0.04 1.79 1.97 2wroT1 LYS 132 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2wroT1 LYS 132 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 2wroT1 LYS 132 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 2wroT1 LYS 132 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2wroT1 LYS 132 HE2 0.00 0.73 0.26 -0.04 2.99 3.94 2wroT1 LYS 132 HE3 0.00 -0.10 0.10 -0.04 2.99 2.95 2wroT1 GLU 133 H -0.00 0.01 -0.92 -0.55 8.60 7.15 2wroT1 GLU 133 HA -0.00 0.09 0.21 -0.75 4.29 3.83 2wroT1 GLU 133 HB2 -0.00 -0.04 -0.01 -0.04 2.09 1.99 2wroT1 GLU 133 HB3 -0.00 0.03 -0.10 -0.04 1.99 1.87 2wroT1 GLU 133 HG2 -0.00 -0.08 -0.11 -0.04 2.34 2.11 2wroT1 GLU 133 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 2wroT1 GLU 134 H -0.00 0.02 -0.80 -0.55 8.60 7.27 2wroT1 GLU 134 HA -0.00 -0.10 0.30 -0.75 4.29 3.73 2wroT1 GLU 134 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 2wroT1 GLU 134 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 2wroT1 GLU 134 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2wroT1 GLU 134 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 2wroT1 ALA 135 H -0.00 -0.00 0.21 -0.55 8.40 8.06 2wroT1 ALA 135 HA -0.00 -0.03 0.37 -0.75 4.34 3.93 2wroT1 ALA 135 HB3 -0.00 0.07 0.20 -0.04 1.41 1.64 2wroT1 GLN 136 H -0.00 -0.15 0.20 -0.55 8.47 7.97 2wroT1 GLN 136 HA -0.00 0.09 0.54 -0.75 4.36 4.24 2wroT1 GLN 136 HB2 -0.00 0.14 -0.32 -0.04 2.15 1.93 2wroT1 GLN 136 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.92 2wroT1 GLN 136 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 2wroT1 GLN 136 HG3 -0.00 -0.03 0.17 -0.04 2.39 2.49 2wroT1 GLN 136 HE21 -0.00 -0.04 0.06 -0.04 6.97 6.95 2wroT1 GLN 136 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.70 2wroT1 LYS 137 H -0.00 -0.08 0.10 -0.55 8.42 7.88 2wroT1 LYS 137 HA -0.00 0.07 0.47 -0.75 4.32 4.10 2wroT1 LYS 137 HB2 -0.00 -0.07 -0.04 -0.04 1.87 1.71 2wroT1 LYS 137 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2wroT1 LYS 137 HG2 -0.00 0.02 0.06 -0.04 1.46 1.51 2wroT1 LYS 137 HG3 -0.00 0.04 -0.47 -0.04 1.46 0.98 2wroT1 LYS 137 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.53 2wroT1 LYS 137 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2wroT1 LYS 137 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2wroT1 LYS 137 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91