============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 2 1.000 60.052 54.776 6.424 -99.200 -91.000 TYR 14 0.840 55.209 55.476 16.735 -99.200 -91.000 HIS 18 0.900 53.961 53.727 19.828 -99.200 -91.000 HIS 20 0.900 43.218 57.113 25.069 -99.200 -91.000 PHE 27 1.000 58.397 59.415 16.819 -99.200 -91.000 PHE 28 1.000 54.127 60.190 13.800 -99.200 -91.000 TYR 32 0.840 57.142 58.135 9.009 -99.200 -91.000 PHE 50 1.000 43.519 54.748 12.208 -99.200 -91.000 TYR 70 0.840 44.085 54.765 17.467 -99.200 -91.000 PHE 82 1.000 32.083 41.909 21.444 -99.200 -91.000 TYR 101 0.840 27.989 32.912 40.775 -99.200 -91.000 TYR 103 0.840 33.090 27.075 31.177 -99.200 -91.000 PHE 121 1.000 34.695 46.790 29.899 -99.200 -91.000 PHE 125 1.000 34.334 53.394 31.607 -99.200 -91.000 TYR 145 0.840 47.609 42.906 32.474 -99.200 -91.000 TYR 150 0.840 41.878 48.066 22.226 -99.200 -91.000 TYR 169 0.840 35.605 40.823 48.886 -99.200 -91.000 PHE 199 1.000 27.823 37.287 37.378 -99.200 -91.000 PHE 216 1.000 46.508 51.906 47.490 -99.200 -91.000 TYR 240 0.840 26.513 48.978 37.255 -99.200 -91.000 PHE 263 1.000 25.818 47.804 24.883 -99.200 -91.000 PHE 266 1.000 27.982 53.999 30.949 -99.200 -91.000 PHE 267 1.000 28.818 52.913 22.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o57A1 LYS 2 HA 0.15 0.07 0.16 -0.75 4.32 3.95 1o57A1 LYS 2 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 1o57A1 LYS 2 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.65 1o57A1 LYS 2 HG2 0.03 -0.03 -0.34 -0.04 1.46 1.08 1o57A1 LYS 2 HG3 0.04 0.05 -0.02 -0.04 1.46 1.50 1o57A1 LYS 2 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1o57A1 LYS 2 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 1o57A1 LYS 2 HE2 0.01 -0.07 -0.18 -0.04 2.99 2.71 1o57A1 LYS 2 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1o57A1 PHE 3 H 0.25 0.30 0.10 -0.55 8.34 8.44 1o57A1 PHE 3 HA 0.01 0.12 0.89 -0.75 4.62 4.88 1o57A1 PHE 3 HB2 -0.00 0.03 0.04 -0.04 3.15 3.17 1o57A1 PHE 3 HB3 -0.08 -0.07 -0.08 -0.04 3.06 2.79 1o57A1 PHE 3 HD2 0.08 -0.08 -0.25 -0.04 7.28 6.99 1o57A1 PHE 3 HE2 0.09 0.05 -0.06 -0.04 7.38 7.42 1o57A1 PHE 3 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.32 1o57A1 ARG 4 H 0.04 0.11 0.13 -0.55 8.46 8.20 1o57A1 ARG 4 HA 0.02 0.16 0.55 -0.75 4.34 4.31 1o57A1 ARG 4 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 1o57A1 ARG 4 HB3 0.01 -0.16 0.03 -0.04 1.80 1.63 1o57A1 ARG 4 HG2 0.00 -0.02 0.12 -0.04 1.67 1.73 1o57A1 ARG 4 HG3 -0.00 0.09 0.04 -0.04 1.67 1.75 1o57A1 ARG 4 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.16 1o57A1 ARG 4 HD3 -0.01 0.05 0.03 -0.04 3.22 3.26 1o57A1 ARG 5 H -0.01 0.17 0.16 -0.55 8.46 8.23 1o57A1 ARG 5 HA -0.07 0.13 0.34 -0.75 4.34 3.98 1o57A1 ARG 5 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 1o57A1 ARG 5 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.84 1o57A1 ARG 5 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.61 1o57A1 ARG 5 HG3 -0.05 0.01 -0.27 -0.04 1.67 1.32 1o57A1 ARG 5 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.03 1o57A1 ARG 5 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1o57A1 SER 6 H -0.02 0.09 -0.13 -0.55 8.46 7.86 1o57A1 SER 6 HA -0.03 0.09 0.38 -0.75 4.49 4.17 1o57A1 SER 6 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.96 1o57A1 SER 6 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1o57A1 GLY 7 H 0.03 0.08 -0.19 -0.55 8.43 7.80 1o57A1 GLY 7 HA2 0.06 0.07 0.43 -0.51 4.01 4.06 1o57A1 GLY 7 HA3 0.13 0.06 0.30 -0.51 4.01 4.00 1o57A1 ARG 8 H -0.02 0.53 -0.27 -0.55 8.46 8.14 1o57A1 ARG 8 HA -0.61 0.04 0.34 -0.75 4.34 3.35 1o57A1 ARG 8 HB2 -0.21 0.11 -0.08 -0.04 1.90 1.68 1o57A1 ARG 8 HB3 -0.30 0.06 0.04 -0.04 1.80 1.56 1o57A1 ARG 8 HG2 -1.06 -0.05 -0.10 -0.04 1.67 0.41 1o57A1 ARG 8 HG3 -1.99 0.02 -0.03 -0.04 1.67 -0.37 1o57A1 ARG 8 HD2 -0.28 -0.02 -0.11 -0.04 3.22 2.78 1o57A1 ARG 8 HD3 -0.18 0.12 -0.09 -0.04 3.22 3.03 1o57A1 LEU 9 H -0.13 0.53 -0.12 -0.55 8.37 8.10 1o57A1 LEU 9 HA -0.19 0.01 0.35 -0.75 4.35 3.77 1o57A1 LEU 9 HB2 -0.07 0.14 0.13 -0.04 1.64 1.80 1o57A1 LEU 9 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.42 1o57A1 LEU 9 HG -0.11 0.02 -0.00 -0.04 1.64 1.51 1o57A1 LEU 9 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.78 1o57A1 LEU 9 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 1o57A1 VAL 10 H -0.04 0.40 -0.22 -0.55 8.24 7.82 1o57A1 VAL 10 HA 0.00 0.04 0.46 -0.75 4.13 3.88 1o57A1 VAL 10 HB 0.04 0.10 0.19 -0.04 2.12 2.40 1o57A1 VAL 10 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1o57A1 VAL 10 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1o57A1 ASP 11 H -0.01 0.63 -0.02 -0.55 8.40 8.45 1o57A1 ASP 11 HA 0.12 0.03 0.34 -0.75 4.63 4.37 1o57A1 ASP 11 HB2 0.13 0.01 0.08 -0.04 2.71 2.89 1o57A1 ASP 11 HB3 -0.10 0.05 0.08 -0.04 2.70 2.69 1o57A1 LEU 12 H -0.13 0.67 -0.13 -0.55 8.37 8.24 1o57A1 LEU 12 HA 0.08 0.02 0.36 -0.75 4.35 4.05 1o57A1 LEU 12 HB2 -0.25 0.20 0.14 -0.04 1.64 1.69 1o57A1 LEU 12 HB3 -0.22 -0.01 -0.18 -0.04 1.64 1.19 1o57A1 LEU 12 HG -0.29 0.00 -0.03 -0.04 1.64 1.29 1o57A1 LEU 12 HD13 -0.32 -0.02 -0.13 -0.04 0.93 0.41 1o57A1 LEU 12 HD23 -1.04 -0.01 -0.04 -0.04 0.89 -0.25 1o57A1 THR 13 H -0.03 0.53 -0.30 -0.55 8.28 7.92 1o57A1 THR 13 HA 0.01 -0.01 0.41 -0.75 4.39 4.05 1o57A1 THR 13 HB 0.04 0.11 0.19 -0.04 4.32 4.62 1o57A1 THR 13 HG23 0.20 -0.02 -0.09 -0.04 1.22 1.26 1o57A1 ASN 14 H 0.09 0.61 -0.09 -0.55 8.53 8.59 1o57A1 ASN 14 HA 0.07 -0.01 0.31 -0.75 4.76 4.38 1o57A1 ASN 14 HB2 0.09 -0.03 0.09 -0.04 2.88 2.98 1o57A1 ASN 14 HB3 0.14 0.10 0.13 -0.04 2.79 3.12 1o57A1 ASN 14 HD21 0.09 -0.02 -0.11 -0.04 7.03 6.95 1o57A1 ASN 14 HD22 0.17 0.03 -0.15 -0.04 7.74 7.74 1o57A1 TYR 15 H 0.27 0.62 -0.22 -0.55 8.29 8.41 1o57A1 TYR 15 HA 0.26 0.01 0.29 -0.75 4.56 4.38 1o57A1 TYR 15 HB2 0.24 0.05 0.07 -0.04 3.06 3.37 1o57A1 TYR 15 HB3 0.27 0.01 0.08 -0.04 2.98 3.30 1o57A1 TYR 15 HD2 0.24 0.00 -0.18 -0.04 7.15 7.16 1o57A1 TYR 15 HE2 -0.24 0.00 -0.06 -0.04 6.85 6.51 1o57A1 LEU 16 H 0.24 0.63 -0.09 -0.55 8.37 8.61 1o57A1 LEU 16 HA 0.32 0.07 0.38 -0.75 4.35 4.37 1o57A1 LEU 16 HB2 0.07 0.04 0.08 -0.04 1.64 1.80 1o57A1 LEU 16 HB3 0.14 -0.06 -0.07 -0.04 1.64 1.62 1o57A1 LEU 16 HG 0.13 0.14 0.05 -0.04 1.64 1.92 1o57A1 LEU 16 HD13 -0.15 -0.05 -0.13 -0.04 0.93 0.57 1o57A1 LEU 16 HD23 0.28 -0.02 -0.07 -0.04 0.89 1.04 1o57A1 LEU 17 H 0.06 0.59 -0.14 -0.55 8.37 8.33 1o57A1 LEU 17 HA -0.10 0.01 0.28 -0.75 4.35 3.78 1o57A1 LEU 17 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1o57A1 LEU 17 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 1o57A1 LEU 17 HG 0.01 0.05 0.03 -0.04 1.64 1.69 1o57A1 LEU 17 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1o57A1 LEU 17 HD23 -0.53 -0.02 -0.05 -0.04 0.89 0.25 1o57A1 THR 18 H 0.05 0.38 -0.43 -0.55 8.28 7.73 1o57A1 THR 18 HA -0.07 0.13 0.78 -0.75 4.39 4.47 1o57A1 THR 18 HB -0.23 -0.08 0.15 -0.04 4.32 4.11 1o57A1 THR 18 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1o57A1 HIS 19 H 0.16 0.39 -0.44 -0.55 8.41 7.97 1o57A1 HIS 19 HA -0.03 0.16 0.81 -0.75 4.63 4.81 1o57A1 HIS 19 HB2 -0.03 -0.02 0.15 -0.04 3.26 3.32 1o57A1 HIS 19 HB3 -0.02 -0.07 0.14 -0.04 3.20 3.21 1o57A1 HIS 19 HD2 -0.11 -0.03 0.00 -0.04 6.97 6.80 1o57A1 HIS 19 HE1 -0.59 -0.11 -0.06 -0.04 7.75 6.94 1o57A1 PRO 20 HA 0.18 -0.00 0.67 -0.51 4.44 4.78 1o57A1 PRO 20 HB2 0.08 0.17 0.11 -0.04 2.28 2.60 1o57A1 PRO 20 HB3 0.18 -0.09 0.11 -0.04 2.02 2.18 1o57A1 PRO 20 HG2 0.10 0.05 -0.06 -0.04 2.03 2.08 1o57A1 PRO 20 HG3 0.10 -0.01 0.08 -0.04 2.03 2.16 1o57A1 PRO 20 HD2 0.01 0.09 -0.15 -0.04 3.68 3.59 1o57A1 PRO 20 HD3 0.11 0.19 -0.21 -0.04 3.65 3.70 1o57A1 HIS 21 H -0.17 0.62 0.37 -0.55 8.41 8.69 1o57A1 HIS 21 HA 0.01 -0.10 0.33 -0.75 4.63 4.11 1o57A1 HIS 21 HB2 0.01 0.16 -0.41 -0.04 3.26 2.99 1o57A1 HIS 21 HB3 0.01 -0.02 0.25 -0.04 3.20 3.39 1o57A1 HIS 21 HD2 -0.02 0.34 0.14 -0.04 6.97 7.38 1o57A1 HIS 21 HE1 -0.01 0.22 0.18 -0.04 7.75 8.09 1o57A1 GLU 22 H 0.09 0.13 -0.11 -0.55 8.60 8.17 1o57A1 GLU 22 HA 0.07 0.09 0.72 -0.75 4.29 4.41 1o57A1 GLU 22 HB2 0.09 0.13 -0.13 -0.04 2.09 2.14 1o57A1 GLU 22 HB3 0.13 0.21 -0.05 -0.04 1.99 2.24 1o57A1 GLU 22 HG2 0.03 -0.09 -0.38 -0.04 2.34 1.86 1o57A1 GLU 22 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 1o57A1 LEU 23 H 0.03 0.16 0.07 -0.55 8.37 8.08 1o57A1 LEU 23 HA 0.05 0.13 0.55 -0.75 4.35 4.32 1o57A1 LEU 23 HB2 0.03 -0.00 -0.00 -0.04 1.64 1.62 1o57A1 LEU 23 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1o57A1 LEU 23 HG 0.01 0.03 -0.41 -0.04 1.64 1.23 1o57A1 LEU 23 HD13 0.04 -0.02 -0.38 -0.04 0.93 0.53 1o57A1 LEU 23 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1o57A1 ILE 24 H 0.06 0.76 0.38 -0.55 8.25 8.90 1o57A1 ILE 24 HA -0.13 0.21 0.92 -0.75 4.18 4.42 1o57A1 ILE 24 HB 0.13 -0.07 0.17 -0.04 1.89 2.09 1o57A1 ILE 24 HG12 -0.11 -0.00 -0.16 -0.04 1.49 1.17 1o57A1 ILE 24 HG13 0.06 0.21 -0.30 -0.04 1.21 1.14 1o57A1 ILE 24 HG23 -0.62 -0.01 -0.09 -0.04 0.93 0.16 1o57A1 ILE 24 HD13 0.28 -0.00 -0.02 -0.04 0.88 1.09 1o57A1 PRO 25 HA 0.02 0.20 0.60 -0.51 4.44 4.75 1o57A1 PRO 25 HB2 -0.01 -0.26 0.10 -0.04 2.28 2.07 1o57A1 PRO 25 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 1o57A1 PRO 25 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 1o57A1 PRO 25 HG3 -0.03 0.23 0.07 -0.04 2.03 2.26 1o57A1 PRO 25 HD2 -0.17 -0.01 0.25 -0.04 3.68 3.71 1o57A1 PRO 25 HD3 -0.11 0.41 0.32 -0.04 3.65 4.23 1o57A1 LEU 26 H 0.06 0.25 0.18 -0.55 8.37 8.30 1o57A1 LEU 26 HA 0.22 0.11 0.37 -0.75 4.35 4.29 1o57A1 LEU 26 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 1o57A1 LEU 26 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 1o57A1 LEU 26 HG 0.12 -0.03 0.00 -0.04 1.64 1.69 1o57A1 LEU 26 HD13 0.13 0.04 -0.05 -0.04 0.93 1.00 1o57A1 LEU 26 HD23 0.05 0.00 -0.02 -0.04 0.89 0.87 1o57A1 THR 27 H 0.02 0.13 -0.33 -0.55 8.28 7.55 1o57A1 THR 27 HA -0.00 0.01 0.34 -0.75 4.39 3.99 1o57A1 THR 27 HB 0.00 0.05 0.03 -0.04 4.32 4.36 1o57A1 THR 27 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1o57A1 PHE 28 H 0.02 0.32 -0.25 -0.55 8.34 7.86 1o57A1 PHE 28 HA -0.23 0.05 0.40 -0.75 4.62 4.09 1o57A1 PHE 28 HB2 -0.29 0.00 0.12 -0.04 3.15 2.94 1o57A1 PHE 28 HB3 -0.56 0.21 0.12 -0.04 3.06 2.79 1o57A1 PHE 28 HD2 -1.04 -0.02 -0.08 -0.04 7.28 6.10 1o57A1 PHE 28 HE2 -0.85 0.01 -0.06 -0.04 7.38 6.44 1o57A1 PHE 28 HZ -0.43 0.02 -0.05 -0.04 7.32 6.82 1o57A1 PHE 29 H -0.17 0.28 -0.22 -0.55 8.34 7.68 1o57A1 PHE 29 HA -0.63 0.08 0.41 -0.75 4.62 3.73 1o57A1 PHE 29 HB2 0.01 0.07 0.10 -0.04 3.15 3.28 1o57A1 PHE 29 HB3 0.09 -0.05 -0.05 -0.04 3.06 3.00 1o57A1 PHE 29 HD2 -0.14 -0.04 -0.06 -0.04 7.28 7.01 1o57A1 PHE 29 HE2 -0.10 0.04 -0.08 -0.04 7.38 7.19 1o57A1 PHE 29 HZ 0.15 0.10 -0.09 -0.04 7.32 7.44 1o57A1 SER 30 H 0.03 0.56 -0.08 -0.55 8.46 8.41 1o57A1 SER 30 HA 0.05 -0.01 0.31 -0.75 4.49 4.09 1o57A1 SER 30 HB2 0.04 -0.10 0.01 -0.04 3.95 3.85 1o57A1 SER 30 HB3 -0.01 0.07 0.13 -0.04 3.93 4.07 1o57A1 GLU 31 H -0.17 0.59 -0.23 -0.55 8.60 8.25 1o57A1 GLU 31 HA -0.09 0.02 0.52 -0.75 4.29 3.98 1o57A1 GLU 31 HB2 -0.24 0.15 0.17 -0.04 2.09 2.13 1o57A1 GLU 31 HB3 -0.17 -0.01 -0.01 -0.04 1.99 1.76 1o57A1 GLU 31 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.22 1o57A1 GLU 31 HG3 -0.07 -0.04 0.02 -0.04 2.34 2.21 1o57A1 ARG 32 H -0.53 0.50 -0.06 -0.55 8.46 7.82 1o57A1 ARG 32 HA -0.36 0.03 0.39 -0.75 4.34 3.63 1o57A1 ARG 32 HB2 -1.07 0.06 0.12 -0.04 1.90 0.97 1o57A1 ARG 32 HB3 -1.13 0.00 0.16 -0.04 1.80 0.79 1o57A1 ARG 32 HG2 -0.95 -0.01 -0.19 -0.04 1.67 0.47 1o57A1 ARG 32 HG3 -0.45 -0.02 0.01 -0.04 1.67 1.18 1o57A1 ARG 32 HD2 -0.76 0.01 -0.06 -0.04 3.22 2.37 1o57A1 ARG 32 HD3 -0.85 -0.04 -0.08 -0.04 3.22 2.21 1o57A1 TYR 33 H -0.30 0.54 -0.22 -0.55 8.29 7.77 1o57A1 TYR 33 HA 0.02 0.18 0.68 -0.75 4.56 4.68 1o57A1 TYR 33 HB2 -0.08 -0.00 -0.05 -0.04 3.06 2.88 1o57A1 TYR 33 HB3 -0.07 -0.08 0.04 -0.04 2.98 2.83 1o57A1 TYR 33 HD2 -0.71 0.02 -0.14 -0.04 7.15 6.28 1o57A1 TYR 33 HE2 -0.54 -0.02 -0.09 -0.04 6.85 6.16 1o57A1 GLU 34 H -0.02 0.26 -0.51 -0.55 8.60 7.78 1o57A1 GLU 34 HA 0.01 0.02 0.37 -0.75 4.29 3.93 1o57A1 GLU 34 HB2 0.09 0.09 -0.20 -0.04 2.09 2.03 1o57A1 GLU 34 HB3 0.04 -0.12 0.22 -0.04 1.99 2.10 1o57A1 GLU 34 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 1o57A1 GLU 34 HG3 0.02 0.21 -0.02 -0.04 2.34 2.51 1o57A1 SER 35 H 0.05 0.52 0.06 -0.55 8.46 8.54 1o57A1 SER 35 HA 0.04 0.17 0.94 -0.75 4.49 4.88 1o57A1 SER 35 HB2 0.09 -0.03 -0.14 -0.04 3.95 3.82 1o57A1 SER 35 HB3 0.04 -0.16 0.04 -0.04 3.93 3.80 1o57A1 ALA 36 H 0.02 0.12 0.15 -0.55 8.40 8.14 1o57A1 ALA 36 HA 0.02 0.15 0.49 -0.75 4.34 4.24 1o57A1 ALA 36 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 1o57A1 LYS 37 H 0.02 0.21 0.19 -0.55 8.42 8.28 1o57A1 LYS 37 HA 0.04 0.14 0.40 -0.75 4.32 4.15 1o57A1 LYS 37 HB2 0.02 0.00 0.08 -0.04 1.87 1.92 1o57A1 LYS 37 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 1o57A1 LYS 37 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 1o57A1 LYS 37 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1o57A1 LYS 37 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.59 1o57A1 LYS 37 HD3 0.04 0.07 -0.15 -0.04 1.68 1.61 1o57A1 LYS 37 HE2 0.02 -0.10 -0.18 -0.04 2.99 2.69 1o57A1 LYS 37 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 1o57A1 SER 38 H 0.01 0.09 -0.18 -0.55 8.46 7.83 1o57A1 SER 38 HA 0.00 0.10 0.33 -0.75 4.49 4.18 1o57A1 SER 38 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 1o57A1 SER 38 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1o57A1 SER 39 H 0.00 0.14 -0.37 -0.55 8.46 7.68 1o57A1 SER 39 HA -0.02 0.08 0.48 -0.75 4.49 4.28 1o57A1 SER 39 HB2 0.00 0.14 0.05 -0.04 3.95 4.11 1o57A1 SER 39 HB3 -0.02 0.03 0.01 -0.04 3.93 3.90 1o57A1 ILE 40 H 0.01 0.35 -0.21 -0.55 8.25 7.85 1o57A1 ILE 40 HA -0.05 0.06 0.34 -0.75 4.18 3.77 1o57A1 ILE 40 HB 0.05 0.06 0.13 -0.04 1.89 2.08 1o57A1 ILE 40 HG12 0.05 0.24 -0.08 -0.04 1.49 1.66 1o57A1 ILE 40 HG13 0.12 -0.02 -0.18 -0.04 1.21 1.09 1o57A1 ILE 40 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1o57A1 ILE 40 HD13 0.14 -0.00 -0.21 -0.04 0.88 0.77 1o57A1 SER 41 H 0.00 0.65 -0.10 -0.55 8.46 8.46 1o57A1 SER 41 HA -0.01 0.03 0.34 -0.75 4.49 4.09 1o57A1 SER 41 HB2 -0.00 0.08 0.10 -0.04 3.95 4.09 1o57A1 SER 41 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1o57A1 GLU 42 H -0.03 0.39 -0.32 -0.55 8.60 8.10 1o57A1 GLU 42 HA -0.03 0.03 0.43 -0.75 4.29 3.97 1o57A1 GLU 42 HB2 -0.04 0.13 0.15 -0.04 2.09 2.30 1o57A1 GLU 42 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.89 1o57A1 GLU 42 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1o57A1 GLU 42 HG3 -0.02 0.24 0.12 -0.04 2.34 2.64 1o57A1 ASP 43 H -0.07 0.50 -0.16 -0.55 8.40 8.12 1o57A1 ASP 43 HA -0.10 -0.01 0.43 -0.75 4.63 4.19 1o57A1 ASP 43 HB2 -0.16 0.15 0.13 -0.04 2.71 2.79 1o57A1 ASP 43 HB3 -0.18 -0.05 -0.01 -0.04 2.70 2.42 1o57A1 LEU 44 H -0.10 0.66 -0.12 -0.55 8.37 8.26 1o57A1 LEU 44 HA -0.17 0.01 0.34 -0.75 4.35 3.77 1o57A1 LEU 44 HB2 -0.06 0.10 0.09 -0.04 1.64 1.73 1o57A1 LEU 44 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.51 1o57A1 LEU 44 HG -0.14 0.13 -0.03 -0.04 1.64 1.56 1o57A1 LEU 44 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 1o57A1 LEU 44 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 1o57A1 THR 45 H -0.07 0.38 -0.45 -0.55 8.28 7.60 1o57A1 THR 45 HA -0.05 0.04 0.47 -0.75 4.39 4.10 1o57A1 THR 45 HB -0.04 0.16 0.18 -0.04 4.32 4.58 1o57A1 THR 45 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 1o57A1 ILE 46 H -0.08 0.46 -0.07 -0.55 8.25 8.01 1o57A1 ILE 46 HA -0.05 0.00 0.48 -0.75 4.18 3.86 1o57A1 ILE 46 HB -0.10 0.20 0.23 -0.04 1.89 2.19 1o57A1 ILE 46 HG12 -0.06 0.24 0.11 -0.04 1.49 1.73 1o57A1 ILE 46 HG13 -0.06 -0.07 0.03 -0.04 1.21 1.07 1o57A1 ILE 46 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1o57A1 ILE 46 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 1o57A1 ILE 47 H -0.17 0.55 -0.15 -0.55 8.25 7.93 1o57A1 ILE 47 HA -0.30 0.01 0.36 -0.75 4.18 3.50 1o57A1 ILE 47 HB -0.34 0.05 0.07 -0.04 1.89 1.63 1o57A1 ILE 47 HG12 -0.27 -0.01 -0.03 -0.04 1.49 1.14 1o57A1 ILE 47 HG13 -0.21 0.04 0.00 -0.04 1.21 1.00 1o57A1 ILE 47 HG23 -1.13 0.00 -0.15 -0.04 0.93 -0.39 1o57A1 ILE 47 HD13 -0.24 -0.00 -0.17 -0.04 0.88 0.43 1o57A1 LYS 48 H -0.17 0.64 -0.10 -0.55 8.42 8.24 1o57A1 LYS 48 HA -0.07 -0.00 0.42 -0.75 4.32 3.91 1o57A1 LYS 48 HB2 -0.05 0.10 0.19 -0.04 1.87 2.07 1o57A1 LYS 48 HB3 -0.04 0.03 0.23 -0.04 1.79 1.97 1o57A1 LYS 48 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.30 1o57A1 LYS 48 HG3 0.03 -0.03 0.18 -0.04 1.46 1.60 1o57A1 LYS 48 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1o57A1 LYS 48 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1o57A1 LYS 48 HE2 0.03 0.35 0.17 -0.04 2.99 3.49 1o57A1 LYS 48 HE3 0.01 -0.06 0.07 -0.04 2.99 2.97 1o57A1 GLN 49 H -0.05 0.61 -0.15 -0.55 8.47 8.34 1o57A1 GLN 49 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1o57A1 GLN 49 HB2 -0.02 0.16 0.23 -0.04 2.15 2.47 1o57A1 GLN 49 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.92 1o57A1 GLN 49 HG2 0.00 -0.06 0.06 -0.04 2.40 2.37 1o57A1 GLN 49 HG3 -0.01 0.01 0.09 -0.04 2.39 2.45 1o57A1 GLN 49 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1o57A1 GLN 49 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1o57A1 THR 50 H -0.02 0.59 -0.09 -0.55 8.28 8.21 1o57A1 THR 50 HA 0.06 -0.02 0.43 -0.75 4.39 4.11 1o57A1 THR 50 HB 0.06 0.09 0.13 -0.04 4.32 4.56 1o57A1 THR 50 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.20 1o57A1 PHE 51 H 0.17 0.80 -0.08 -0.55 8.34 8.67 1o57A1 PHE 51 HA 0.01 -0.05 0.34 -0.75 4.62 4.17 1o57A1 PHE 51 HB2 0.03 0.10 0.13 -0.04 3.15 3.37 1o57A1 PHE 51 HB3 0.08 0.10 -0.09 -0.04 3.06 3.10 1o57A1 PHE 51 HD2 0.01 -0.07 -0.23 -0.04 7.28 6.95 1o57A1 PHE 51 HE2 -0.41 -0.01 -0.12 -0.04 7.38 6.80 1o57A1 PHE 51 HZ -0.22 0.03 -0.04 -0.04 7.32 7.04 1o57A1 GLU 52 H 0.15 0.51 -0.20 -0.55 8.60 8.51 1o57A1 GLU 52 HA 0.10 0.07 0.50 -0.75 4.29 4.20 1o57A1 GLU 52 HB2 0.08 -0.01 0.16 -0.04 2.09 2.28 1o57A1 GLU 52 HB3 0.07 0.11 0.28 -0.04 1.99 2.40 1o57A1 GLU 52 HG2 0.04 -0.05 0.02 -0.04 2.34 2.30 1o57A1 GLU 52 HG3 0.05 0.01 -0.25 -0.04 2.34 2.10 1o57A1 GLN 53 H 0.07 0.68 0.10 -0.55 8.47 8.78 1o57A1 GLN 53 HA 0.04 -0.00 0.43 -0.75 4.36 4.07 1o57A1 GLN 53 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 1o57A1 GLN 53 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 1o57A1 GLN 53 HG2 0.02 -0.06 0.07 -0.04 2.40 2.40 1o57A1 GLN 53 HG3 0.03 0.04 0.12 -0.04 2.39 2.54 1o57A1 GLN 53 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1o57A1 GLN 53 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1o57A1 GLN 54 H 0.07 0.61 -0.21 -0.55 8.47 8.39 1o57A1 GLN 54 HA 0.02 0.08 0.68 -0.75 4.36 4.39 1o57A1 GLN 54 HB2 0.05 0.09 0.07 -0.04 2.15 2.32 1o57A1 GLN 54 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1o57A1 GLN 54 HG2 0.05 0.07 0.04 -0.04 2.40 2.52 1o57A1 GLN 54 HG3 0.05 -0.07 -0.00 -0.04 2.39 2.32 1o57A1 GLN 54 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.82 1o57A1 GLN 54 HE22 0.03 -0.08 -0.45 -0.04 7.69 7.14 1o57A1 GLY 55 H 0.04 0.40 -0.44 -0.55 8.43 7.89 1o57A1 GLY 55 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 1o57A1 GLY 55 HA3 0.01 -0.08 0.47 -0.51 4.01 3.90 1o57A1 ILE 56 H -0.01 0.42 0.00 -0.55 8.25 8.12 1o57A1 ILE 56 HA -0.09 0.09 0.67 -0.75 4.18 4.10 1o57A1 ILE 56 HB -0.40 -0.05 0.14 -0.04 1.89 1.55 1o57A1 ILE 56 HG12 -0.20 -0.01 -0.03 -0.04 1.49 1.22 1o57A1 ILE 56 HG13 -0.10 0.06 -0.21 -0.04 1.21 0.92 1o57A1 ILE 56 HG23 -0.79 -0.01 -0.14 -0.04 0.93 -0.05 1o57A1 ILE 56 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.59 1o57A1 GLY 57 H 0.09 0.36 0.08 -0.55 8.43 8.42 1o57A1 GLY 57 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1o57A1 GLY 57 HA3 0.21 0.20 0.65 -0.51 4.01 4.56 1o57A1 THR 58 H 0.07 0.78 0.27 -0.55 8.28 8.86 1o57A1 THR 58 HA 0.15 0.11 0.83 -0.75 4.39 4.72 1o57A1 THR 58 HB 0.01 0.06 0.10 -0.04 4.32 4.45 1o57A1 THR 58 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 1o57A1 LEU 59 H 0.13 0.18 0.16 -0.55 8.37 8.29 1o57A1 LEU 59 HA 0.19 0.22 0.84 -0.75 4.35 4.84 1o57A1 LEU 59 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 1o57A1 LEU 59 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1o57A1 LEU 59 HG -0.08 0.02 -0.16 -0.04 1.64 1.37 1o57A1 LEU 59 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1o57A1 LEU 59 HD23 0.15 0.02 -0.17 -0.04 0.89 0.85 1o57A1 LEU 60 H 0.07 0.98 0.30 -0.55 8.37 9.18 1o57A1 LEU 60 HA 0.03 0.08 0.78 -0.75 4.35 4.49 1o57A1 LEU 60 HB2 0.02 0.09 0.05 -0.04 1.64 1.75 1o57A1 LEU 60 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1o57A1 LEU 60 HG 0.02 0.00 -0.14 -0.04 1.64 1.48 1o57A1 LEU 60 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 1o57A1 LEU 60 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1o57A1 THR 61 H 0.03 0.19 0.18 -0.55 8.28 8.13 1o57A1 THR 61 HA 0.04 0.25 1.04 -0.75 4.39 4.97 1o57A1 THR 61 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 1o57A1 THR 61 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.96 1o57A1 VAL 62 H 0.04 0.74 0.29 -0.55 8.24 8.76 1o57A1 VAL 62 HA 0.02 0.17 0.84 -0.75 4.13 4.41 1o57A1 VAL 62 HB 0.03 -0.10 0.13 -0.04 2.12 2.13 1o57A1 VAL 62 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 1o57A1 VAL 62 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 1o57A1 PRO 63 HA 0.02 0.01 0.44 -0.51 4.44 4.40 1o57A1 PRO 63 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1o57A1 PRO 63 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1o57A1 PRO 63 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1o57A1 PRO 63 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1o57A1 PRO 63 HD2 0.02 0.12 0.26 -0.04 3.68 4.03 1o57A1 PRO 63 HD3 0.02 0.22 0.18 -0.04 3.65 4.02 1o57A1 GLY 64 H 0.01 0.05 0.14 -0.55 8.43 8.09 1o57A1 GLY 64 HA2 0.01 0.00 0.40 -0.51 4.01 3.92 1o57A1 GLY 64 HA3 0.01 0.21 0.68 -0.51 4.01 4.41 1o57A1 ALA 65 H 0.01 0.18 0.17 -0.55 8.40 8.21 1o57A1 ALA 65 HA 0.01 0.07 0.45 -0.75 4.34 4.11 1o57A1 ALA 65 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1o57A1 ALA 66 H 0.01 -0.01 -0.34 -0.55 8.40 7.52 1o57A1 ALA 66 HA 0.01 0.16 0.68 -0.75 4.34 4.43 1o57A1 ALA 66 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1o57A1 GLY 67 H 0.01 0.15 -0.60 -0.55 8.43 7.45 1o57A1 GLY 67 HA2 0.02 0.07 0.45 -0.51 4.01 4.04 1o57A1 GLY 67 HA3 0.02 0.34 0.22 -0.51 4.01 4.08 1o57A1 GLY 68 H 0.03 0.59 0.32 -0.55 8.43 8.83 1o57A1 GLY 68 HA2 0.06 -0.25 0.38 -0.51 4.01 3.69 1o57A1 GLY 68 HA3 0.04 0.26 0.59 -0.51 4.01 4.40 1o57A1 VAL 69 H 0.11 0.74 0.37 -0.55 8.24 8.90 1o57A1 VAL 69 HA 0.08 0.34 1.16 -0.75 4.13 4.95 1o57A1 VAL 69 HB 0.10 -0.10 -0.11 -0.04 2.12 1.97 1o57A1 VAL 69 HG13 0.28 0.02 -0.01 -0.04 0.97 1.22 1o57A1 VAL 69 HG23 0.08 0.01 -0.17 -0.04 0.95 0.83 1o57A1 LYS 70 H 0.08 0.55 0.31 -0.55 8.42 8.81 1o57A1 LYS 70 HA 0.11 0.38 0.97 -0.75 4.32 5.04 1o57A1 LYS 70 HB2 0.05 -0.03 -0.23 -0.04 1.87 1.61 1o57A1 LYS 70 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 1o57A1 LYS 70 HG2 -0.05 0.07 -0.35 -0.04 1.46 1.08 1o57A1 LYS 70 HG3 0.03 0.01 -0.26 -0.04 1.46 1.20 1o57A1 LYS 70 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.42 1o57A1 LYS 70 HD3 -0.06 0.10 -0.13 -0.04 1.68 1.55 1o57A1 LYS 70 HE2 0.06 0.04 -0.31 -0.04 2.99 2.73 1o57A1 LYS 70 HE3 0.04 -0.08 -0.19 -0.04 2.99 2.71 1o57A1 TYR 71 H 0.20 0.32 0.21 -0.55 8.29 8.46 1o57A1 TYR 71 HA 0.09 0.13 0.85 -0.75 4.56 4.87 1o57A1 TYR 71 HB2 0.18 -0.12 -0.03 -0.04 3.06 3.05 1o57A1 TYR 71 HB3 0.13 0.17 0.13 -0.04 2.98 3.37 1o57A1 TYR 71 HD2 0.20 0.13 -0.20 -0.04 7.15 7.24 1o57A1 TYR 71 HE2 0.04 0.00 -0.24 -0.04 6.85 6.62 1o57A1 ILE 72 H -0.14 0.78 0.35 -0.55 8.25 8.69 1o57A1 ILE 72 HA -0.73 0.25 0.98 -0.75 4.18 3.93 1o57A1 ILE 72 HB -0.14 -0.18 0.19 -0.04 1.89 1.73 1o57A1 ILE 72 HG12 -0.13 -0.01 -0.15 -0.04 1.49 1.17 1o57A1 ILE 72 HG13 -0.10 -0.05 -0.06 -0.04 1.21 0.96 1o57A1 ILE 72 HG23 -0.19 0.06 -0.10 -0.04 0.93 0.65 1o57A1 ILE 72 HD13 -0.39 0.05 -0.14 -0.04 0.88 0.35 1o57A1 PRO 73 HA -0.12 0.13 0.59 -0.51 4.44 4.53 1o57A1 PRO 73 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 1o57A1 PRO 73 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 1o57A1 PRO 73 HG2 0.19 0.24 0.16 -0.04 2.03 2.58 1o57A1 PRO 73 HG3 -0.15 0.00 0.07 -0.04 2.03 1.91 1o57A1 PRO 73 HD2 -0.13 0.17 0.24 -0.04 3.68 3.92 1o57A1 PRO 73 HD3 -0.64 0.19 0.19 -0.04 3.65 3.36 1o57A1 LYS 74 H -0.02 0.47 0.29 -0.55 8.42 8.60 1o57A1 LYS 74 HA -0.05 0.17 0.76 -0.75 4.32 4.44 1o57A1 LYS 74 HB2 0.02 -0.11 -0.11 -0.04 1.87 1.63 1o57A1 LYS 74 HB3 0.01 -0.05 -0.11 -0.04 1.79 1.60 1o57A1 LYS 74 HG2 -0.04 0.13 -0.39 -0.04 1.46 1.12 1o57A1 LYS 74 HG3 0.00 -0.10 -0.11 -0.04 1.46 1.21 1o57A1 LYS 74 HD2 -0.04 0.22 0.10 -0.04 1.69 1.93 1o57A1 LYS 74 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 1o57A1 LYS 74 HE2 -0.02 -0.10 -0.03 -0.04 2.99 2.79 1o57A1 LYS 74 HE3 -0.03 -0.08 -0.01 -0.04 2.99 2.82 1o57A1 MET 75 H 0.01 0.20 0.07 -0.55 8.47 8.20 1o57A1 MET 75 HA 0.01 0.34 1.00 -0.75 4.52 5.11 1o57A1 MET 75 HB2 -0.06 0.08 -0.16 -0.04 2.15 1.96 1o57A1 MET 75 HB3 0.10 -0.04 0.03 -0.04 2.03 2.08 1o57A1 MET 75 HG2 0.05 0.08 -0.22 -0.04 2.63 2.50 1o57A1 MET 75 HG3 -0.03 0.04 0.02 -0.04 2.56 2.55 1o57A1 MET 75 HE3 -0.26 0.02 -0.06 -0.04 2.10 1.77 1o57A1 LYS 76 H 0.04 0.25 0.14 -0.55 8.42 8.30 1o57A1 LYS 76 HA 0.13 0.12 0.46 -0.75 4.32 4.27 1o57A1 LYS 76 HB2 0.02 -0.15 0.11 -0.04 1.87 1.82 1o57A1 LYS 76 HB3 0.04 -0.09 0.12 -0.04 1.79 1.82 1o57A1 LYS 76 HG2 0.04 0.10 0.14 -0.04 1.46 1.70 1o57A1 LYS 76 HG3 0.03 0.06 0.07 -0.04 1.46 1.57 1o57A1 LYS 76 HD2 0.05 -0.08 0.07 -0.04 1.69 1.68 1o57A1 LYS 76 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1o57A1 LYS 76 HE2 0.04 -0.03 0.05 -0.04 2.99 3.01 1o57A1 LYS 76 HE3 0.04 0.08 0.10 -0.04 2.99 3.17 1o57A1 GLN 77 H 0.11 0.19 0.21 -0.55 8.47 8.44 1o57A1 GLN 77 HA -0.70 0.13 0.42 -0.75 4.36 3.45 1o57A1 GLN 77 HB2 0.05 0.04 0.20 -0.04 2.15 2.40 1o57A1 GLN 77 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.08 1o57A1 GLN 77 HG2 -0.19 -0.04 -0.15 -0.04 2.40 1.97 1o57A1 GLN 77 HG3 -0.54 0.03 0.07 -0.04 2.39 1.90 1o57A1 GLN 77 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.94 1o57A1 GLN 77 HE22 -0.08 -0.04 -0.04 -0.04 7.69 7.49 1o57A1 ALA 78 H -0.03 0.12 -0.11 -0.55 8.40 7.84 1o57A1 ALA 78 HA -0.04 0.07 0.41 -0.75 4.34 4.03 1o57A1 ALA 78 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1o57A1 GLU 79 H -0.01 0.12 -0.27 -0.55 8.60 7.89 1o57A1 GLU 79 HA 0.00 0.05 0.44 -0.75 4.29 4.02 1o57A1 GLU 79 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 1o57A1 GLU 79 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 1o57A1 GLU 79 HG2 -0.04 0.01 -0.37 -0.04 2.34 1.89 1o57A1 GLU 79 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.25 1o57A1 ALA 80 H -0.07 0.53 -0.17 -0.55 8.40 8.14 1o57A1 ALA 80 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1o57A1 ALA 80 HB3 -0.19 0.03 0.04 -0.04 1.41 1.24 1o57A1 GLU 81 H -0.05 0.74 -0.06 -0.55 8.60 8.69 1o57A1 GLU 81 HA 0.20 -0.02 0.37 -0.75 4.29 4.09 1o57A1 GLU 81 HB2 0.00 0.08 0.15 -0.04 2.09 2.29 1o57A1 GLU 81 HB3 0.05 -0.05 0.05 -0.04 1.99 1.99 1o57A1 GLU 81 HG2 0.07 -0.07 0.03 -0.04 2.34 2.33 1o57A1 GLU 81 HG3 -0.06 0.27 0.07 -0.04 2.34 2.58 1o57A1 GLU 82 H 0.01 0.56 -0.13 -0.55 8.60 8.49 1o57A1 GLU 82 HA 0.00 -0.01 0.42 -0.75 4.29 3.94 1o57A1 GLU 82 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1o57A1 GLU 82 HB3 0.03 0.11 0.20 -0.04 1.99 2.28 1o57A1 GLU 82 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.12 1o57A1 GLU 82 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1o57A1 PHE 83 H 0.11 0.69 -0.11 -0.55 8.34 8.48 1o57A1 PHE 83 HA -0.07 -0.00 0.39 -0.75 4.62 4.19 1o57A1 PHE 83 HB2 -0.08 0.02 0.10 -0.04 3.15 3.15 1o57A1 PHE 83 HB3 -0.14 0.11 0.17 -0.04 3.06 3.16 1o57A1 PHE 83 HD2 -0.14 0.02 -0.04 -0.04 7.28 7.07 1o57A1 PHE 83 HE2 -0.13 -0.03 -0.07 -0.04 7.38 7.12 1o57A1 PHE 83 HZ -0.10 0.01 -0.01 -0.04 7.32 7.18 1o57A1 VAL 84 H -0.15 0.67 -0.10 -0.55 8.24 8.11 1o57A1 VAL 84 HA -0.56 0.01 0.47 -0.75 4.13 3.29 1o57A1 VAL 84 HB -0.19 0.09 0.16 -0.04 2.12 2.13 1o57A1 VAL 84 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.76 1o57A1 VAL 84 HG23 -0.79 0.02 0.06 -0.04 0.95 0.19 1o57A1 GLN 85 H -0.09 0.61 -0.13 -0.55 8.47 8.31 1o57A1 GLN 85 HA -0.05 -0.01 0.42 -0.75 4.36 3.96 1o57A1 GLN 85 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 1o57A1 GLN 85 HB3 -0.03 0.15 0.21 -0.04 2.02 2.31 1o57A1 GLN 85 HG2 -0.03 -0.01 -0.29 -0.04 2.40 2.03 1o57A1 GLN 85 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.32 1o57A1 GLN 85 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 1o57A1 GLN 85 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 1o57A1 THR 86 H -0.13 0.59 -0.11 -0.55 8.28 8.09 1o57A1 THR 86 HA -0.07 0.00 0.40 -0.75 4.39 3.97 1o57A1 THR 86 HB -0.12 0.10 0.13 -0.04 4.32 4.39 1o57A1 THR 86 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1o57A1 LEU 87 H -0.40 0.58 -0.19 -0.55 8.37 7.81 1o57A1 LEU 87 HA -0.20 -0.01 0.41 -0.75 4.35 3.80 1o57A1 LEU 87 HB2 -0.79 0.04 0.11 -0.04 1.64 0.95 1o57A1 LEU 87 HB3 -0.49 0.11 0.15 -0.04 1.64 1.37 1o57A1 LEU 87 HG -0.18 -0.02 -0.20 -0.04 1.64 1.20 1o57A1 LEU 87 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1o57A1 LEU 87 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.53 1o57A1 GLY 88 H -0.16 0.67 -0.19 -0.55 8.43 8.20 1o57A1 GLY 88 HA2 -0.07 -0.04 0.34 -0.51 4.01 3.73 1o57A1 GLY 88 HA3 -0.06 0.05 0.24 -0.51 4.01 3.73 1o57A1 GLN 89 H -0.07 0.75 -0.02 -0.55 8.47 8.58 1o57A1 GLN 89 HA -0.03 -0.00 0.35 -0.75 4.36 3.93 1o57A1 GLN 89 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 1o57A1 GLN 89 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.92 1o57A1 GLN 89 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.34 1o57A1 GLN 89 HG3 -0.04 0.27 0.11 -0.04 2.39 2.69 1o57A1 GLN 89 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1o57A1 GLN 89 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1o57A1 SER 90 H -0.06 0.49 -0.33 -0.55 8.46 8.02 1o57A1 SER 90 HA -0.02 0.00 0.42 -0.75 4.49 4.13 1o57A1 SER 90 HB2 -0.03 -0.05 0.09 -0.04 3.95 3.92 1o57A1 SER 90 HB3 -0.06 0.16 0.17 -0.04 3.93 4.15 1o57A1 LEU 91 H -0.05 0.45 -0.24 -0.55 8.37 7.99 1o57A1 LEU 91 HA -0.02 0.07 0.62 -0.75 4.35 4.27 1o57A1 LEU 91 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 1o57A1 LEU 91 HB3 -0.05 -0.10 0.00 -0.04 1.64 1.46 1o57A1 LEU 91 HG -0.07 0.25 0.04 -0.04 1.64 1.82 1o57A1 LEU 91 HD13 -0.07 -0.05 -0.11 -0.04 0.93 0.66 1o57A1 LEU 91 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 1o57A1 ALA 92 H -0.02 0.45 -0.27 -0.55 8.40 8.00 1o57A1 ALA 92 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1o57A1 ALA 92 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1o57A1 ASN 93 H -0.00 0.18 -1.04 -0.55 8.53 7.12 1o57A1 ASN 93 HA -0.00 0.12 0.55 -0.75 4.76 4.68 1o57A1 ASN 93 HB2 0.00 0.17 0.06 -0.04 2.88 3.08 1o57A1 ASN 93 HB3 0.01 -0.03 0.10 -0.04 2.79 2.84 1o57A1 ASN 93 HD21 0.00 -0.02 0.01 -0.04 7.03 6.97 1o57A1 ASN 93 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 1o57A1 PRO 94 HA 0.00 0.07 0.23 -0.51 4.44 4.23 1o57A1 PRO 94 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 1o57A1 PRO 94 HB3 -0.00 0.13 0.01 -0.04 2.02 2.11 1o57A1 PRO 94 HG2 -0.00 0.02 0.15 -0.04 2.03 2.16 1o57A1 PRO 94 HG3 -0.00 0.03 0.13 -0.04 2.03 2.16 1o57A1 PRO 94 HD2 -0.00 0.02 0.24 -0.04 3.68 3.89 1o57A1 PRO 94 HD3 -0.00 0.34 0.39 -0.04 3.65 4.34 1o57A1 GLU 95 H -0.00 0.09 -0.38 -0.55 8.60 7.76 1o57A1 GLU 95 HA -0.02 0.07 0.36 -0.75 4.29 3.95 1o57A1 GLU 95 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1o57A1 GLU 95 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1o57A1 GLU 95 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.24 1o57A1 GLU 95 HG3 -0.04 0.00 0.08 -0.04 2.34 2.35 1o57A1 ARG 96 H 0.01 0.60 -0.43 -0.55 8.46 8.09 1o57A1 ARG 96 HA 0.04 0.06 0.61 -0.75 4.34 4.30 1o57A1 ARG 96 HB2 0.04 0.26 0.10 -0.04 1.90 2.25 1o57A1 ARG 96 HB3 0.11 -0.34 0.30 -0.04 1.80 1.84 1o57A1 ARG 96 HG2 0.18 -0.08 0.06 -0.04 1.67 1.79 1o57A1 ARG 96 HG3 0.05 -0.09 -0.01 -0.04 1.67 1.58 1o57A1 ARG 96 HD2 0.02 0.15 0.15 -0.04 3.22 3.50 1o57A1 ARG 96 HD3 0.03 -0.02 0.14 -0.04 3.22 3.34 1o57A1 ILE 97 H 0.00 0.39 -0.44 -0.55 8.25 7.66 1o57A1 ILE 97 HA 0.03 0.01 0.43 -0.75 4.18 3.88 1o57A1 ILE 97 HB 0.01 -0.04 -0.08 -0.04 1.89 1.74 1o57A1 ILE 97 HG12 -0.00 -0.08 0.01 -0.04 1.49 1.37 1o57A1 ILE 97 HG13 -0.01 0.43 0.19 -0.04 1.21 1.78 1o57A1 ILE 97 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 1o57A1 ILE 97 HD13 -0.02 -0.05 0.00 -0.04 0.88 0.78 1o57A1 LEU 98 H 0.06 0.39 0.30 -0.55 8.37 8.56 1o57A1 LEU 98 HA 0.04 0.18 0.82 -0.75 4.35 4.64 1o57A1 LEU 98 HB2 0.13 0.17 -0.54 -0.04 1.64 1.36 1o57A1 LEU 98 HB3 0.12 -0.02 -0.16 -0.04 1.64 1.53 1o57A1 LEU 98 HG 0.07 0.00 -0.05 -0.04 1.64 1.62 1o57A1 LEU 98 HD13 0.11 0.14 -0.47 -0.04 0.93 0.67 1o57A1 LEU 98 HD23 0.14 -0.03 -0.31 -0.04 0.89 0.64 1o57A1 PRO 99 HA 0.05 0.03 0.54 -0.51 4.44 4.55 1o57A1 PRO 99 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1o57A1 PRO 99 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1o57A1 PRO 99 HG2 -0.02 0.00 0.10 -0.04 2.03 2.08 1o57A1 PRO 99 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1o57A1 PRO 99 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 1o57A1 PRO 99 HD3 0.01 0.20 0.12 -0.04 3.65 3.94 1o57A1 GLY 100 H 0.08 0.15 0.22 -0.55 8.43 8.34 1o57A1 GLY 100 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 1o57A1 GLY 100 HA3 0.13 0.17 0.72 -0.51 4.01 4.52 1o57A1 GLY 101 H 0.17 0.17 0.02 -0.55 8.43 8.24 1o57A1 GLY 101 HA2 0.09 0.03 0.32 -0.51 4.01 3.95 1o57A1 GLY 101 HA3 0.11 0.10 0.64 -0.51 4.01 4.35 1o57A1 TYR 102 H 0.31 0.31 -0.17 -0.55 8.29 8.19 1o57A1 TYR 102 HA -0.06 0.14 0.82 -0.75 4.56 4.71 1o57A1 TYR 102 HB2 0.04 0.06 -0.16 -0.04 3.06 2.95 1o57A1 TYR 102 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.89 1o57A1 TYR 102 HD2 0.12 -0.10 -0.49 -0.04 7.15 6.63 1o57A1 TYR 102 HE2 0.16 0.05 -0.06 -0.04 6.85 6.97 1o57A1 VAL 103 H -0.17 0.11 0.12 -0.55 8.24 7.75 1o57A1 VAL 103 HA 0.02 0.41 0.95 -0.75 4.13 4.75 1o57A1 VAL 103 HB -0.17 -0.11 -0.10 -0.04 2.12 1.70 1o57A1 VAL 103 HG13 -0.02 0.05 -0.05 -0.04 0.97 0.91 1o57A1 VAL 103 HG23 -0.13 0.00 -0.26 -0.04 0.95 0.52 1o57A1 TYR 104 H 0.14 0.60 0.25 -0.55 8.29 8.72 1o57A1 TYR 104 HA -0.01 -0.03 0.63 -0.75 4.56 4.39 1o57A1 TYR 104 HB2 -0.01 0.17 0.08 -0.04 3.06 3.27 1o57A1 TYR 104 HB3 -0.01 0.02 0.23 -0.04 2.98 3.18 1o57A1 TYR 104 HD2 -0.00 0.06 -0.02 -0.04 7.15 7.14 1o57A1 TYR 104 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1o57A1 LEU 105 H -0.26 0.11 0.24 -0.55 8.37 7.92 1o57A1 LEU 105 HA -0.16 0.27 0.88 -0.75 4.35 4.60 1o57A1 LEU 105 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.49 1o57A1 LEU 105 HB3 -0.09 -0.03 0.06 -0.04 1.64 1.53 1o57A1 LEU 105 HG -0.13 0.15 -0.27 -0.04 1.64 1.34 1o57A1 LEU 105 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1o57A1 LEU 105 HD23 -0.10 0.04 -0.16 -0.04 0.89 0.63 1o57A1 THR 106 H -0.76 0.07 0.09 -0.55 8.28 7.13 1o57A1 THR 106 HA -0.21 0.07 0.31 -0.75 4.39 3.81 1o57A1 THR 106 HB -0.83 0.02 0.06 -0.04 4.32 3.52 1o57A1 THR 106 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 1o57A1 ASP 107 H -0.39 0.11 -0.25 -0.55 8.40 7.33 1o57A1 ASP 107 HA -0.01 0.12 0.41 -0.75 4.63 4.39 1o57A1 ASP 107 HB2 0.05 0.05 -0.00 -0.04 2.71 2.76 1o57A1 ASP 107 HB3 0.15 0.01 0.03 -0.04 2.70 2.85 1o57A1 ILE 108 H -0.09 0.20 -0.17 -0.55 8.25 7.64 1o57A1 ILE 108 HA -0.01 0.12 0.62 -0.75 4.18 4.16 1o57A1 ILE 108 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1o57A1 ILE 108 HG12 -0.07 0.08 0.16 -0.04 1.49 1.62 1o57A1 ILE 108 HG13 -0.04 0.02 -0.19 -0.04 1.21 0.96 1o57A1 ILE 108 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 1o57A1 ILE 108 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1o57A1 LEU 109 H -0.07 0.60 -0.04 -0.55 8.37 8.32 1o57A1 LEU 109 HA 0.00 0.03 0.39 -0.75 4.35 4.02 1o57A1 LEU 109 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 1o57A1 LEU 109 HB3 -0.00 0.01 0.10 -0.04 1.64 1.70 1o57A1 LEU 109 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 1o57A1 LEU 109 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1o57A1 LEU 109 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1o57A1 GLY 110 H -0.02 0.15 -0.99 -0.55 8.43 7.01 1o57A1 GLY 110 HA2 -0.01 0.12 0.70 -0.51 4.01 4.31 1o57A1 GLY 110 HA3 -0.01 0.02 0.26 -0.51 4.01 3.78 1o57A1 LYS 111 H 0.00 0.46 -0.23 -0.55 8.42 8.10 1o57A1 LYS 111 HA 0.01 0.29 1.01 -0.75 4.32 4.88 1o57A1 LYS 111 HB2 0.02 -0.01 0.27 -0.04 1.87 2.10 1o57A1 LYS 111 HB3 0.02 -0.13 0.09 -0.04 1.79 1.72 1o57A1 LYS 111 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1o57A1 LYS 111 HG3 0.01 0.26 0.11 -0.04 1.46 1.80 1o57A1 LYS 111 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1o57A1 LYS 111 HD3 0.02 -0.05 0.03 -0.04 1.68 1.63 1o57A1 LYS 111 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1o57A1 LYS 111 HE3 0.01 0.03 -0.09 -0.04 2.99 2.91 1o57A1 PRO 112 HA 0.01 0.07 0.35 -0.51 4.44 4.36 1o57A1 PRO 112 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1o57A1 PRO 112 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 1o57A1 PRO 112 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1o57A1 PRO 112 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1o57A1 PRO 112 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 1o57A1 PRO 112 HD3 0.00 0.49 0.26 -0.04 3.65 4.36 1o57A1 SER 113 H 0.01 0.12 -0.28 -0.55 8.46 7.76 1o57A1 SER 113 HA -0.01 0.11 0.35 -0.75 4.49 4.19 1o57A1 SER 113 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 1o57A1 SER 113 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1o57A1 VAL 114 H 0.03 0.13 -0.15 -0.55 8.24 7.70 1o57A1 VAL 114 HA 0.09 0.06 0.49 -0.75 4.13 4.01 1o57A1 VAL 114 HB 0.05 0.20 0.19 -0.04 2.12 2.52 1o57A1 VAL 114 HG13 0.15 -0.02 -0.13 -0.04 0.97 0.93 1o57A1 VAL 114 HG23 0.09 -0.02 0.04 -0.04 0.95 1.02 1o57A1 LEU 115 H 0.03 0.62 -0.08 -0.55 8.37 8.39 1o57A1 LEU 115 HA 0.03 -0.04 0.31 -0.75 4.35 3.90 1o57A1 LEU 115 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 1o57A1 LEU 115 HB3 0.05 0.01 -0.12 -0.04 1.64 1.54 1o57A1 LEU 115 HG 0.03 0.11 -0.16 -0.04 1.64 1.57 1o57A1 LEU 115 HD13 0.03 0.06 -0.19 -0.04 0.93 0.79 1o57A1 LEU 115 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 1o57A1 SER 116 H 0.01 0.73 -0.19 -0.55 8.46 8.47 1o57A1 SER 116 HA 0.16 0.04 0.39 -0.75 4.49 4.32 1o57A1 SER 116 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 1o57A1 SER 116 HB3 -0.00 0.13 0.17 -0.04 3.93 4.18 1o57A1 LYS 117 H -0.16 0.39 -0.20 -0.55 8.42 7.90 1o57A1 LYS 117 HA -0.34 0.07 0.41 -0.75 4.32 3.71 1o57A1 LYS 117 HB2 -0.81 0.13 0.18 -0.04 1.87 1.32 1o57A1 LYS 117 HB3 -1.69 -0.07 -0.04 -0.04 1.79 -0.05 1o57A1 LYS 117 HG2 -0.28 0.12 0.08 -0.04 1.46 1.34 1o57A1 LYS 117 HG3 -0.57 -0.06 0.02 -0.04 1.46 0.82 1o57A1 LYS 117 HD2 -0.46 -0.04 -0.00 -0.04 1.69 1.14 1o57A1 LYS 117 HD3 -0.34 0.01 0.02 -0.04 1.68 1.33 1o57A1 LYS 117 HE2 -0.13 0.03 -0.01 -0.04 2.99 2.84 1o57A1 LYS 117 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.82 1o57A1 VAL 118 H -0.17 0.56 -0.09 -0.55 8.24 8.00 1o57A1 VAL 118 HA -0.24 -0.01 0.37 -0.75 4.13 3.50 1o57A1 VAL 118 HB -0.06 0.10 0.11 -0.04 2.12 2.23 1o57A1 VAL 118 HG13 -0.43 -0.02 -0.16 -0.04 0.97 0.32 1o57A1 VAL 118 HG23 0.12 0.02 -0.02 -0.04 0.95 1.03 1o57A1 GLY 119 H -0.03 0.79 -0.14 -0.55 8.43 8.51 1o57A1 GLY 119 HA2 0.15 -0.05 0.25 -0.51 4.01 3.84 1o57A1 GLY 119 HA3 0.19 0.09 0.02 -0.51 4.01 3.80 1o57A1 LYS 120 H -0.24 0.50 -0.32 -0.55 8.42 7.81 1o57A1 LYS 120 HA -0.97 0.11 0.40 -0.75 4.32 3.11 1o57A1 LYS 120 HB2 -0.76 0.12 0.10 -0.04 1.87 1.29 1o57A1 LYS 120 HB3 -0.38 0.01 0.08 -0.04 1.79 1.45 1o57A1 LYS 120 HG2 -0.34 -0.09 -0.26 -0.04 1.46 0.73 1o57A1 LYS 120 HG3 -0.81 0.04 -0.04 -0.04 1.46 0.61 1o57A1 LYS 120 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 1o57A1 LYS 120 HD3 -0.19 -0.09 -0.08 -0.04 1.68 1.29 1o57A1 LYS 120 HE2 -0.12 -0.08 -0.13 -0.04 2.99 2.62 1o57A1 LYS 120 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 1o57A1 LEU 121 H -0.26 0.57 -0.15 -0.55 8.37 7.98 1o57A1 LEU 121 HA -0.06 -0.01 0.36 -0.75 4.35 3.89 1o57A1 LEU 121 HB2 -0.18 0.09 0.11 -0.04 1.64 1.62 1o57A1 LEU 121 HB3 -0.27 0.05 0.11 -0.04 1.64 1.50 1o57A1 LEU 121 HG 0.12 -0.03 0.01 -0.04 1.64 1.70 1o57A1 LEU 121 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.65 1o57A1 LEU 121 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.69 1o57A1 PHE 122 H -0.13 0.59 -0.20 -0.55 8.34 8.04 1o57A1 PHE 122 HA -0.07 -0.05 0.34 -0.75 4.62 4.08 1o57A1 PHE 122 HB2 0.04 0.15 0.09 -0.04 3.15 3.39 1o57A1 PHE 122 HB3 0.14 -0.00 -0.14 -0.04 3.06 3.02 1o57A1 PHE 122 HD2 0.02 0.02 -0.13 -0.04 7.28 7.15 1o57A1 PHE 122 HE2 0.04 -0.05 -0.20 -0.04 7.38 7.13 1o57A1 PHE 122 HZ 0.06 -0.13 -0.56 -0.04 7.32 6.64 1o57A1 ALA 123 H 0.07 0.65 -0.13 -0.55 8.40 8.44 1o57A1 ALA 123 HA 0.12 0.00 0.30 -0.75 4.34 4.01 1o57A1 ALA 123 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1o57A1 SER 124 H -0.07 0.44 -0.43 -0.55 8.46 7.85 1o57A1 SER 124 HA -0.06 0.23 0.50 -0.75 4.49 4.41 1o57A1 SER 124 HB2 -0.09 0.12 0.04 -0.04 3.95 3.98 1o57A1 SER 124 HB3 -0.09 0.06 0.16 -0.04 3.93 4.02 1o57A1 VAL 125 H -0.19 0.54 -0.02 -0.55 8.24 8.02 1o57A1 VAL 125 HA -0.37 0.06 0.51 -0.75 4.13 3.59 1o57A1 VAL 125 HB -0.56 0.07 0.17 -0.04 2.12 1.76 1o57A1 VAL 125 HG13 -0.93 -0.02 -0.11 -0.04 0.97 -0.13 1o57A1 VAL 125 HG23 -0.32 -0.01 0.00 -0.04 0.95 0.59 1o57A1 PHE 126 H -0.15 0.57 -0.19 -0.55 8.34 8.01 1o57A1 PHE 126 HA -0.00 0.07 0.62 -0.75 4.62 4.55 1o57A1 PHE 126 HB2 -0.04 0.13 -0.02 -0.04 3.15 3.17 1o57A1 PHE 126 HB3 -0.04 -0.04 0.06 -0.04 3.06 2.99 1o57A1 PHE 126 HD2 -0.03 0.11 -0.09 -0.04 7.28 7.22 1o57A1 PHE 126 HE2 -0.14 -0.05 -0.11 -0.04 7.38 7.04 1o57A1 PHE 126 HZ -0.21 0.06 -0.11 -0.04 7.32 7.02 1o57A1 ALA 127 H 0.01 0.32 -0.72 -0.55 8.40 7.45 1o57A1 ALA 127 HA 0.12 0.11 0.34 -0.75 4.34 4.15 1o57A1 ALA 127 HB3 0.06 -0.00 0.12 -0.04 1.41 1.54 1o57A1 GLU 128 H 0.06 0.09 -0.29 -0.55 8.60 7.91 1o57A1 GLU 128 HA 0.07 0.23 0.87 -0.75 4.29 4.70 1o57A1 GLU 128 HB2 0.03 -0.00 0.01 -0.04 2.09 2.09 1o57A1 GLU 128 HB3 0.03 -0.06 0.12 -0.04 1.99 2.04 1o57A1 GLU 128 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.23 1o57A1 GLU 128 HG3 0.03 0.04 -0.08 -0.04 2.34 2.29 1o57A1 ARG 129 H 0.09 0.39 -0.26 -0.55 8.46 8.13 1o57A1 ARG 129 HA 0.04 -0.00 0.54 -0.75 4.34 4.16 1o57A1 ARG 129 HB2 0.05 0.10 -0.03 -0.04 1.90 1.99 1o57A1 ARG 129 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 1o57A1 ARG 129 HG2 0.19 -0.11 -0.00 -0.04 1.67 1.71 1o57A1 ARG 129 HG3 0.34 -0.04 0.03 -0.04 1.67 1.96 1o57A1 ARG 129 HD2 0.09 0.17 0.10 -0.04 3.22 3.53 1o57A1 ARG 129 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.21 1o57A1 GLU 130 H -0.00 0.09 0.09 -0.55 8.60 8.24 1o57A1 GLU 130 HA -0.01 0.23 0.81 -0.75 4.29 4.57 1o57A1 GLU 130 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.14 1o57A1 GLU 130 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1o57A1 GLU 130 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1o57A1 GLU 130 HG3 0.01 0.14 -0.00 -0.04 2.34 2.45 1o57A1 ILE 131 H -0.06 0.39 0.08 -0.55 8.25 8.12 1o57A1 ILE 131 HA -0.08 0.08 0.81 -0.75 4.18 4.23 1o57A1 ILE 131 HB -0.10 0.14 -0.02 -0.04 1.89 1.87 1o57A1 ILE 131 HG12 -0.13 -0.11 -0.32 -0.04 1.49 0.89 1o57A1 ILE 131 HG13 -0.06 -0.00 -0.57 -0.04 1.21 0.53 1o57A1 ILE 131 HG23 -0.12 -0.03 -0.20 -0.04 0.93 0.53 1o57A1 ILE 131 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.59 1o57A1 ASP 132 H -0.08 0.86 0.42 -0.55 8.40 9.05 1o57A1 ASP 132 HA -0.05 0.25 0.92 -0.75 4.63 4.99 1o57A1 ASP 132 HB2 -0.06 -0.06 0.05 -0.04 2.71 2.60 1o57A1 ASP 132 HB3 -0.04 -0.01 0.10 -0.04 2.70 2.70 1o57A1 VAL 133 H -0.10 0.29 0.27 -0.55 8.24 8.14 1o57A1 VAL 133 HA -0.10 0.30 0.57 -0.75 4.13 4.14 1o57A1 VAL 133 HB -0.09 0.08 -0.26 -0.04 2.12 1.81 1o57A1 VAL 133 HG13 -0.13 -0.05 -0.29 -0.04 0.97 0.46 1o57A1 VAL 133 HG23 -0.13 0.04 -0.24 -0.04 0.95 0.59 1o57A1 VAL 134 H -0.14 0.68 0.32 -0.55 8.24 8.55 1o57A1 VAL 134 HA -0.15 0.24 1.04 -0.75 4.13 4.51 1o57A1 VAL 134 HB -0.17 -0.00 0.06 -0.04 2.12 1.97 1o57A1 VAL 134 HG13 -0.13 -0.00 -0.11 -0.04 0.97 0.68 1o57A1 VAL 134 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.63 1o57A1 MET 135 H -0.15 0.64 0.35 -0.55 8.47 8.77 1o57A1 MET 135 HA -0.13 0.37 1.15 -0.75 4.52 5.16 1o57A1 MET 135 HB2 -0.15 0.04 -0.17 -0.04 2.15 1.83 1o57A1 MET 135 HB3 -0.14 -0.03 -0.07 -0.04 2.03 1.75 1o57A1 MET 135 HG2 -0.11 -0.08 -0.50 -0.04 2.63 1.90 1o57A1 MET 135 HG3 -0.12 0.00 -0.08 -0.04 2.56 2.32 1o57A1 MET 135 HE3 -0.22 0.01 -0.21 -0.04 2.10 1.64 1o57A1 THR 136 H -0.08 0.52 0.40 -0.55 8.28 8.57 1o57A1 THR 136 HA -0.07 0.20 0.83 -0.75 4.39 4.58 1o57A1 THR 136 HB -0.05 0.07 -0.18 -0.04 4.32 4.11 1o57A1 THR 136 HG23 -0.01 -0.00 -0.39 -0.04 1.22 0.78 1o57A1 VAL 137 H -0.03 0.15 0.19 -0.55 8.24 8.00 1o57A1 VAL 137 HA -0.02 0.25 1.06 -0.75 4.13 4.67 1o57A1 VAL 137 HB -0.08 0.01 -0.06 -0.04 2.12 1.96 1o57A1 VAL 137 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.87 1o57A1 VAL 137 HG23 -0.01 0.07 -0.08 -0.04 0.95 0.90 1o57A1 ALA 138 H 0.01 0.63 0.26 -0.55 8.40 8.75 1o57A1 ALA 138 HA 0.03 -0.00 0.43 -0.75 4.34 4.05 1o57A1 ALA 138 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1o57A1 THR 139 H 0.04 -0.06 0.23 -0.55 8.28 7.95 1o57A1 THR 139 HA 0.04 0.06 0.45 -0.75 4.39 4.18 1o57A1 THR 139 HB 0.03 0.08 0.11 -0.04 4.32 4.50 1o57A1 THR 139 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 1o57A1 LYS 140 H 0.04 0.02 0.22 -0.55 8.42 8.14 1o57A1 LYS 140 HA 0.03 0.15 0.37 -0.75 4.32 4.11 1o57A1 LYS 140 HB2 0.05 -0.01 0.22 -0.04 1.87 2.09 1o57A1 LYS 140 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 1o57A1 LYS 140 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 1o57A1 LYS 140 HG3 0.02 0.05 0.06 -0.04 1.46 1.54 1o57A1 LYS 140 HD2 -0.00 0.05 0.03 -0.04 1.69 1.72 1o57A1 LYS 140 HD3 0.03 -0.06 0.07 -0.04 1.68 1.68 1o57A1 LYS 140 HE2 0.05 -0.01 0.06 -0.04 2.99 3.05 1o57A1 LYS 140 HE3 0.01 -0.03 0.04 -0.04 2.99 2.98 1o57A1 GLY 141 H 0.04 0.20 -0.10 -0.55 8.43 8.02 1o57A1 GLY 141 HA2 0.06 0.05 0.43 -0.51 4.01 4.04 1o57A1 GLY 141 HA3 0.04 0.02 0.31 -0.51 4.01 3.87 1o57A1 ILE 142 H 0.06 0.35 -0.49 -0.55 8.25 7.62 1o57A1 ILE 142 HA 0.11 -0.00 0.17 -0.75 4.18 3.71 1o57A1 ILE 142 HB 0.07 0.19 0.12 -0.04 1.89 2.22 1o57A1 ILE 142 HG12 0.09 -0.01 -0.11 -0.04 1.49 1.42 1o57A1 ILE 142 HG13 0.06 -0.12 -0.07 -0.04 1.21 1.04 1o57A1 ILE 142 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 1o57A1 ILE 142 HD13 0.05 -0.00 0.03 -0.04 0.88 0.92 1o57A1 PRO 143 HA 0.12 0.07 0.44 -0.51 4.44 4.57 1o57A1 PRO 143 HB2 0.05 0.06 -0.02 -0.04 2.28 2.32 1o57A1 PRO 143 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 1o57A1 PRO 143 HG2 0.05 -0.08 0.06 -0.04 2.03 2.02 1o57A1 PRO 143 HG3 0.03 0.13 0.08 -0.04 2.03 2.23 1o57A1 PRO 143 HD2 0.06 0.20 -0.19 -0.04 3.68 3.70 1o57A1 PRO 143 HD3 0.04 0.10 0.08 -0.04 3.65 3.83 1o57A1 LEU 144 H 0.09 0.19 -0.26 -0.55 8.37 7.85 1o57A1 LEU 144 HA 0.12 0.05 0.36 -0.75 4.35 4.13 1o57A1 LEU 144 HB2 0.13 0.08 0.03 -0.04 1.64 1.84 1o57A1 LEU 144 HB3 0.25 0.01 -0.11 -0.04 1.64 1.76 1o57A1 LEU 144 HG 0.09 0.02 -0.00 -0.04 1.64 1.70 1o57A1 LEU 144 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.90 1o57A1 LEU 144 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1o57A1 ALA 145 H 0.09 0.55 -0.21 -0.55 8.40 8.28 1o57A1 ALA 145 HA 0.01 0.01 0.22 -0.75 4.34 3.83 1o57A1 ALA 145 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.25 1o57A1 TYR 146 H 0.22 0.50 -0.15 -0.55 8.29 8.31 1o57A1 TYR 146 HA 0.00 0.06 0.38 -0.75 4.56 4.25 1o57A1 TYR 146 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 1o57A1 TYR 146 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 1o57A1 TYR 146 HD2 -0.01 0.14 -0.03 -0.04 7.15 7.21 1o57A1 TYR 146 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1o57A1 ALA 147 H 0.15 0.49 -0.26 -0.55 8.40 8.23 1o57A1 ALA 147 HA 0.08 0.02 0.32 -0.75 4.34 4.01 1o57A1 ALA 147 HB3 0.13 0.00 0.03 -0.04 1.41 1.53 1o57A1 ALA 148 H 0.16 0.53 -0.13 -0.55 8.40 8.41 1o57A1 ALA 148 HA 0.25 0.13 0.38 -0.75 4.34 4.35 1o57A1 ALA 148 HB3 0.19 -0.01 0.01 -0.04 1.41 1.56 1o57A1 ALA 149 H 0.02 0.56 -0.16 -0.55 8.40 8.27 1o57A1 ALA 149 HA -0.03 0.01 0.24 -0.75 4.34 3.81 1o57A1 ALA 149 HB3 -0.12 0.07 -0.00 -0.04 1.41 1.31 1o57A1 SER 150 H 0.03 0.52 -0.24 -0.55 8.46 8.22 1o57A1 SER 150 HA -0.03 0.04 0.46 -0.75 4.49 4.21 1o57A1 SER 150 HB2 -0.12 -0.03 0.06 -0.04 3.95 3.82 1o57A1 SER 150 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.91 1o57A1 TYR 151 H 0.14 0.34 -0.21 -0.55 8.29 8.01 1o57A1 TYR 151 HA 0.05 0.07 0.45 -0.75 4.56 4.38 1o57A1 TYR 151 HB2 0.04 0.12 0.08 -0.04 3.06 3.26 1o57A1 TYR 151 HB3 0.04 -0.02 0.03 -0.04 2.98 3.00 1o57A1 TYR 151 HD2 0.04 0.13 -0.06 -0.04 7.15 7.22 1o57A1 TYR 151 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 1o57A1 LEU 152 H 0.08 0.20 -0.43 -0.55 8.37 7.67 1o57A1 LEU 152 HA -0.16 0.16 0.66 -0.75 4.35 4.26 1o57A1 LEU 152 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.58 1o57A1 LEU 152 HB3 -0.13 -0.02 -0.13 -0.04 1.64 1.32 1o57A1 LEU 152 HG -0.16 0.00 -0.09 -0.04 1.64 1.35 1o57A1 LEU 152 HD13 -0.17 0.01 -0.10 -0.04 0.93 0.63 1o57A1 LEU 152 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.65 1o57A1 ASN 153 H 0.01 0.23 -0.28 -0.55 8.53 7.95 1o57A1 ASN 153 HA -0.00 -0.05 0.31 -0.75 4.76 4.25 1o57A1 ASN 153 HB2 0.08 0.24 -0.19 -0.04 2.88 2.96 1o57A1 ASN 153 HB3 0.04 0.23 0.15 -0.04 2.79 3.17 1o57A1 ASN 153 HD21 0.04 -0.22 0.06 -0.04 7.03 6.86 1o57A1 ASN 153 HD22 0.06 0.37 0.10 -0.04 7.74 8.24 1o57A1 VAL 154 H -0.04 0.40 0.03 -0.55 8.24 8.08 1o57A1 VAL 154 HA -0.04 0.21 0.79 -0.75 4.13 4.33 1o57A1 VAL 154 HB -0.08 0.14 -0.31 -0.04 2.12 1.83 1o57A1 VAL 154 HG13 -0.08 0.04 -0.43 -0.04 0.97 0.46 1o57A1 VAL 154 HG23 -0.09 -0.03 -0.33 -0.04 0.95 0.46 1o57A1 PRO 155 HA -0.07 0.04 0.52 -0.51 4.44 4.42 1o57A1 PRO 155 HB2 -0.06 0.05 0.06 -0.04 2.28 2.29 1o57A1 PRO 155 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1o57A1 PRO 155 HG2 -0.07 -0.01 0.12 -0.04 2.03 2.03 1o57A1 PRO 155 HG3 -0.04 -0.00 0.10 -0.04 2.03 2.04 1o57A1 PRO 155 HD2 -0.06 0.43 0.34 -0.04 3.68 4.35 1o57A1 PRO 155 HD3 -0.04 0.11 0.16 -0.04 3.65 3.84 1o57A1 VAL 156 H -0.16 0.13 0.21 -0.55 8.24 7.87 1o57A1 VAL 156 HA -0.23 0.26 0.99 -0.75 4.13 4.39 1o57A1 VAL 156 HB -0.72 -0.05 0.03 -0.04 2.12 1.33 1o57A1 VAL 156 HG13 -0.38 -0.03 -0.28 -0.04 0.97 0.24 1o57A1 VAL 156 HG23 -0.79 0.01 -0.21 -0.04 0.95 -0.08 1o57A1 VAL 157 H -0.16 0.75 0.40 -0.55 8.24 8.69 1o57A1 VAL 157 HA -0.07 0.13 0.86 -0.75 4.13 4.30 1o57A1 VAL 157 HB -0.14 0.01 0.01 -0.04 2.12 1.96 1o57A1 VAL 157 HG13 -0.14 -0.04 -0.24 -0.04 0.97 0.50 1o57A1 VAL 157 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 1o57A1 ILE 158 H -0.03 0.21 0.11 -0.55 8.25 8.00 1o57A1 ILE 158 HA -0.04 0.22 1.13 -0.75 4.18 4.74 1o57A1 ILE 158 HB 0.03 -0.00 0.10 -0.04 1.89 1.97 1o57A1 ILE 158 HG12 0.03 0.01 -0.23 -0.04 1.49 1.26 1o57A1 ILE 158 HG13 0.02 0.01 -0.31 -0.04 1.21 0.89 1o57A1 ILE 158 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.69 1o57A1 ILE 158 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 1o57A1 VAL 159 H -0.04 0.67 0.37 -0.55 8.24 8.70 1o57A1 VAL 159 HA -0.01 0.15 0.60 -0.75 4.13 4.11 1o57A1 VAL 159 HB -0.04 -0.10 0.10 -0.04 2.12 2.04 1o57A1 VAL 159 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1o57A1 VAL 159 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 1o57A1 ARG 160 H 0.02 0.74 0.47 -0.55 8.46 9.14 1o57A1 ARG 160 HA 0.03 0.06 0.85 -0.75 4.34 4.52 1o57A1 ARG 160 HB2 0.03 0.01 0.21 -0.04 1.90 2.11 1o57A1 ARG 160 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1o57A1 ARG 160 HG2 0.02 0.16 0.02 -0.04 1.67 1.83 1o57A1 ARG 160 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 1o57A1 ARG 160 HD2 0.02 0.06 -0.00 -0.04 3.22 3.26 1o57A1 ARG 160 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 1o57A1 LYS 161 H 0.04 0.18 0.14 -0.55 8.42 8.23 1o57A1 LYS 161 HA 0.09 0.26 1.09 -0.75 4.32 5.01 1o57A1 LYS 161 HB2 0.10 0.03 0.26 -0.04 1.87 2.22 1o57A1 LYS 161 HB3 0.13 -0.04 0.06 -0.04 1.79 1.91 1o57A1 LYS 161 HG2 0.05 -0.02 0.11 -0.04 1.46 1.56 1o57A1 LYS 161 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1o57A1 LYS 161 HD2 0.06 0.03 0.04 -0.04 1.69 1.77 1o57A1 LYS 161 HD3 0.07 -0.01 0.06 -0.04 1.68 1.76 1o57A1 LYS 161 HE2 0.19 -0.00 0.01 -0.04 2.99 3.14 1o57A1 LYS 161 HE3 0.08 0.05 0.01 -0.04 2.99 3.08 1o57A1 ASP 162 H 0.04 0.03 -0.56 -0.55 8.40 7.36 1o57A1 ASP 162 HA 0.02 0.25 0.72 -0.75 4.63 4.86 1o57A1 ASP 162 HB2 0.02 0.06 0.04 -0.04 2.71 2.78 1o57A1 ASP 162 HB3 0.02 -0.07 -0.09 -0.04 2.70 2.53 1o57A1 GLY 168 HA2 0.00 0.01 0.16 -0.51 4.01 3.67 1o57A1 GLY 168 HA3 0.01 -0.08 0.22 -0.51 4.01 3.64 1o57A1 SER 169 H 0.00 0.10 0.07 -0.55 8.46 8.08 1o57A1 SER 169 HA -0.01 0.14 0.54 -0.75 4.49 4.40 1o57A1 SER 169 HB2 -0.01 -0.10 0.26 -0.04 3.95 4.06 1o57A1 SER 169 HB3 -0.03 0.07 0.13 -0.04 3.93 4.06 1o57A1 THR 170 H -0.00 0.48 0.23 -0.55 8.28 8.44 1o57A1 THR 170 HA 0.02 0.01 0.72 -0.75 4.39 4.39 1o57A1 THR 170 HB 0.01 0.04 -0.04 -0.04 4.32 4.28 1o57A1 THR 170 HG23 0.03 -0.01 -0.34 -0.04 1.22 0.86 1o57A1 VAL 171 H 0.05 0.51 0.23 -0.55 8.24 8.48 1o57A1 VAL 171 HA -0.04 0.15 0.82 -0.75 4.13 4.31 1o57A1 VAL 171 HB 0.10 0.03 0.08 -0.04 2.12 2.29 1o57A1 VAL 171 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 1o57A1 VAL 171 HG23 -0.37 0.02 -0.04 -0.04 0.95 0.52 1o57A1 SER 172 H 0.01 0.26 0.22 -0.55 8.46 8.40 1o57A1 SER 172 HA 0.06 0.23 0.84 -0.75 4.49 4.86 1o57A1 SER 172 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 1o57A1 SER 172 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 1o57A1 ILE 173 H 0.07 0.53 0.37 -0.55 8.25 8.68 1o57A1 ILE 173 HA 0.05 0.13 0.76 -0.75 4.18 4.36 1o57A1 ILE 173 HB 0.08 -0.04 -0.02 -0.04 1.89 1.86 1o57A1 ILE 173 HG12 0.06 -0.05 -0.59 -0.04 1.49 0.87 1o57A1 ILE 173 HG13 0.04 -0.01 -0.11 -0.04 1.21 1.09 1o57A1 ILE 173 HG23 0.08 0.01 0.00 -0.04 0.93 0.98 1o57A1 ILE 173 HD13 0.03 0.04 0.03 -0.04 0.88 0.94 1o57A1 ASN 174 H 0.07 0.22 0.24 -0.55 8.53 8.51 1o57A1 ASN 174 HA 0.05 0.46 1.13 -0.75 4.76 5.64 1o57A1 ASN 174 HB2 0.02 -0.04 0.08 -0.04 2.88 2.90 1o57A1 ASN 174 HB3 -0.02 0.00 0.07 -0.04 2.79 2.81 1o57A1 ASN 174 HD21 0.01 0.03 -0.11 -0.04 7.03 6.92 1o57A1 ASN 174 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 1o57A1 TYR 175 H -0.21 0.59 0.40 -0.55 8.29 8.52 1o57A1 TYR 175 HA -0.00 0.13 0.59 -0.75 4.56 4.52 1o57A1 TYR 175 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.94 1o57A1 TYR 175 HB3 -0.00 0.12 -0.39 -0.04 2.98 2.66 1o57A1 TYR 175 HD2 -0.00 0.05 -0.53 -0.04 7.15 6.63 1o57A1 TYR 175 HE2 0.00 -0.04 -0.29 -0.04 6.85 6.49 1o57A1 VAL 176 H 0.13 0.19 0.13 -0.55 8.24 8.14 1o57A1 VAL 176 HA -0.14 0.20 0.92 -0.75 4.13 4.36 1o57A1 VAL 176 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 1o57A1 VAL 176 HG13 -0.00 0.09 -0.11 -0.04 0.97 0.90 1o57A1 VAL 176 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.73 1o57A1 SER 177 H -0.07 0.23 0.13 -0.55 8.46 8.20 1o57A1 SER 177 HA 0.23 -0.06 0.40 -0.75 4.49 4.30 1o57A1 SER 177 HB2 0.12 0.10 0.16 -0.04 3.95 4.29 1o57A1 SER 177 HB3 0.03 0.08 0.21 -0.04 3.93 4.21 1o57A1 GLY 178 H 0.12 0.02 0.26 -0.55 8.43 8.29 1o57A1 GLY 178 HA2 0.06 0.32 0.88 -0.51 4.01 4.77 1o57A1 GLY 178 HA3 0.09 -0.11 0.39 -0.51 4.01 3.86 1o57A1 SER 179 H 0.10 -0.20 0.15 -0.55 8.46 7.97 1o57A1 SER 179 HA 0.06 0.22 0.64 -0.75 4.49 4.66 1o57A1 SER 179 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 1o57A1 SER 179 HB3 0.01 -0.09 0.18 -0.04 3.93 3.99 1o57A1 SER 180 H 0.02 -0.04 0.06 -0.55 8.46 7.96 1o57A1 SER 180 HA 0.00 0.26 0.86 -0.75 4.49 4.86 1o57A1 SER 180 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 1o57A1 SER 180 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 1o57A1 ASN 181 H -0.01 0.17 0.11 -0.55 8.53 8.26 1o57A1 ASN 181 HA -0.00 0.21 0.62 -0.75 4.76 4.82 1o57A1 ASN 181 HB2 0.00 0.03 0.01 -0.04 2.88 2.89 1o57A1 ASN 181 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.75 1o57A1 ASN 181 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1o57A1 ASN 181 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.66 1o57A1 ARG 182 H -0.03 -0.06 -0.20 -0.55 8.46 7.62 1o57A1 ARG 182 HA -0.03 0.09 0.56 -0.75 4.34 4.21 1o57A1 ARG 182 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 1o57A1 ARG 182 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 1o57A1 ARG 182 HG2 -0.04 -0.16 0.01 -0.04 1.67 1.43 1o57A1 ARG 182 HG3 -0.07 0.12 -0.30 -0.04 1.67 1.37 1o57A1 ARG 182 HD2 -0.04 0.08 -0.02 -0.04 3.22 3.19 1o57A1 ARG 182 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 1o57A1 ILE 183 H -0.05 0.10 0.16 -0.55 8.25 7.90 1o57A1 ILE 183 HA -0.13 0.06 0.34 -0.75 4.18 3.70 1o57A1 ILE 183 HB -0.05 -0.02 0.11 -0.04 1.89 1.88 1o57A1 ILE 183 HG12 -0.04 0.00 -0.04 -0.04 1.49 1.36 1o57A1 ILE 183 HG13 -0.04 -0.01 0.09 -0.04 1.21 1.22 1o57A1 ILE 183 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1o57A1 ILE 183 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1o57A1 GLN 184 H -0.39 0.77 0.49 -0.55 8.47 8.79 1o57A1 GLN 184 HA -0.17 0.21 0.96 -0.75 4.36 4.60 1o57A1 GLN 184 HB2 -1.21 -0.07 0.02 -0.04 2.15 0.85 1o57A1 GLN 184 HB3 -0.26 0.00 0.13 -0.04 2.02 1.85 1o57A1 GLN 184 HG2 -0.19 0.13 -0.23 -0.04 2.40 2.07 1o57A1 GLN 184 HG3 -0.38 0.01 0.13 -0.04 2.39 2.11 1o57A1 GLN 184 HE21 -0.00 -0.07 0.08 -0.04 6.97 6.93 1o57A1 GLN 184 HE22 -0.07 0.04 0.06 -0.04 7.69 7.68 1o57A1 THR 185 H -0.06 0.24 0.17 -0.55 8.28 8.08 1o57A1 THR 185 HA 0.07 0.34 1.22 -0.75 4.39 5.27 1o57A1 THR 185 HB 0.02 0.03 0.03 -0.04 4.32 4.36 1o57A1 THR 185 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1o57A1 MET 186 H 0.20 0.46 0.26 -0.55 8.47 8.84 1o57A1 MET 186 HA 0.12 0.18 1.06 -0.75 4.52 5.12 1o57A1 MET 186 HB2 0.03 0.02 -0.10 -0.04 2.15 2.06 1o57A1 MET 186 HB3 0.18 -0.09 -0.11 -0.04 2.03 1.97 1o57A1 MET 186 HG2 0.16 0.00 -0.07 -0.04 2.63 2.68 1o57A1 MET 186 HG3 0.06 0.03 -0.10 -0.04 2.56 2.51 1o57A1 MET 186 HE3 -0.76 -0.01 -0.11 -0.04 2.10 1.18 1o57A1 SER 187 H 0.05 0.88 0.46 -0.55 8.46 9.31 1o57A1 SER 187 HA 0.06 0.31 1.10 -0.75 4.49 5.22 1o57A1 SER 187 HB2 0.04 0.03 0.00 -0.04 3.95 3.99 1o57A1 SER 187 HB3 0.04 0.02 -0.12 -0.04 3.93 3.83 1o57A1 LEU 188 H 0.09 0.58 0.22 -0.55 8.37 8.71 1o57A1 LEU 188 HA 0.05 0.04 0.76 -0.75 4.35 4.44 1o57A1 LEU 188 HB2 0.03 -0.02 -0.23 -0.04 1.64 1.38 1o57A1 LEU 188 HB3 0.18 0.02 -0.07 -0.04 1.64 1.74 1o57A1 LEU 188 HG 0.11 0.23 -0.29 -0.04 1.64 1.66 1o57A1 LEU 188 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1o57A1 LEU 188 HD23 -0.26 -0.00 -0.23 -0.04 0.89 0.36 1o57A1 ALA 189 H 0.06 0.12 0.12 -0.55 8.40 8.16 1o57A1 ALA 189 HA 0.06 0.08 0.39 -0.75 4.34 4.11 1o57A1 ALA 189 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1o57A1 LYS 190 H 0.04 0.58 0.35 -0.55 8.42 8.84 1o57A1 LYS 190 HA 0.10 0.13 0.51 -0.75 4.32 4.31 1o57A1 LYS 190 HB2 -0.04 0.43 0.28 -0.04 1.87 2.50 1o57A1 LYS 190 HB3 -0.01 -0.11 0.11 -0.04 1.79 1.74 1o57A1 LYS 190 HG2 -0.30 0.04 0.09 -0.04 1.46 1.25 1o57A1 LYS 190 HG3 -0.12 -0.04 0.05 -0.04 1.46 1.31 1o57A1 LYS 190 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1o57A1 LYS 190 HD3 0.00 0.03 0.19 -0.04 1.68 1.85 1o57A1 LYS 190 HE2 -0.10 -0.03 0.04 -0.04 2.99 2.86 1o57A1 LYS 190 HE3 -0.04 -0.03 0.07 -0.04 2.99 2.95 1o57A1 ARG 191 H 0.06 0.01 -0.19 -0.55 8.46 7.79 1o57A1 ARG 191 HA 0.05 0.18 0.51 -0.75 4.34 4.33 1o57A1 ARG 191 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1o57A1 ARG 191 HB3 0.03 -0.04 0.07 -0.04 1.80 1.83 1o57A1 ARG 191 HG2 0.04 -0.11 -0.06 -0.04 1.67 1.49 1o57A1 ARG 191 HG3 0.03 0.07 -0.30 -0.04 1.67 1.43 1o57A1 ARG 191 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1o57A1 ARG 191 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1o57A1 SER 192 H 0.12 0.35 -0.77 -0.55 8.46 7.63 1o57A1 SER 192 HA 0.02 0.18 0.75 -0.75 4.49 4.68 1o57A1 SER 192 HB2 0.05 0.25 -0.00 -0.04 3.95 4.21 1o57A1 SER 192 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 1o57A1 MET 193 H 0.11 0.32 -0.25 -0.55 8.47 8.11 1o57A1 MET 193 HA -0.05 0.09 0.55 -0.75 4.52 4.36 1o57A1 MET 193 HB2 -0.31 -0.07 -0.56 -0.04 2.15 1.17 1o57A1 MET 193 HB3 -0.42 0.01 -0.21 -0.04 2.03 1.37 1o57A1 MET 193 HG2 -0.14 0.00 -0.09 -0.04 2.63 2.36 1o57A1 MET 193 HG3 -0.19 0.04 -0.08 -0.04 2.56 2.30 1o57A1 MET 193 HE3 -0.13 0.04 -0.16 -0.04 2.10 1.80 1o57A1 LYS 194 H -0.02 0.15 0.03 -0.55 8.42 8.02 1o57A1 LYS 194 HA 0.05 0.03 0.51 -0.75 4.32 4.16 1o57A1 LYS 194 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1o57A1 LYS 194 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1o57A1 LYS 194 HG2 0.01 0.24 -0.18 -0.04 1.46 1.50 1o57A1 LYS 194 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1o57A1 LYS 194 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1o57A1 LYS 194 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 1o57A1 LYS 194 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1o57A1 LYS 194 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1o57A1 THR 195 H 0.09 0.06 0.21 -0.55 8.28 8.09 1o57A1 THR 195 HA 0.16 0.11 0.42 -0.75 4.39 4.33 1o57A1 THR 195 HB 0.07 0.18 0.04 -0.04 4.32 4.57 1o57A1 THR 195 HG23 0.08 -0.03 0.14 -0.04 1.22 1.37 1o57A1 GLY 196 H 0.06 0.34 -0.03 -0.55 8.43 8.26 1o57A1 GLY 196 HA2 0.01 0.34 0.48 -0.51 4.01 4.34 1o57A1 GLY 196 HA3 0.01 0.01 0.65 -0.51 4.01 4.17 1o57A1 SER 197 H -0.01 0.14 -0.05 -0.55 8.46 8.00 1o57A1 SER 197 HA -0.03 0.13 0.57 -0.75 4.49 4.40 1o57A1 SER 197 HB2 -0.08 -0.08 -0.04 -0.04 3.95 3.71 1o57A1 SER 197 HB3 -0.07 -0.04 -0.16 -0.04 3.93 3.62 1o57A1 ASN 198 H -0.05 0.18 0.19 -0.55 8.53 8.30 1o57A1 ASN 198 HA -0.06 0.29 0.83 -0.75 4.76 5.06 1o57A1 ASN 198 HB2 -0.05 -0.16 0.28 -0.04 2.88 2.91 1o57A1 ASN 198 HB3 -0.06 0.11 0.26 -0.04 2.79 3.06 1o57A1 ASN 198 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1o57A1 ASN 198 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.62 1o57A1 VAL 199 H -0.09 0.55 0.27 -0.55 8.24 8.42 1o57A1 VAL 199 HA -0.13 0.30 0.86 -0.75 4.13 4.41 1o57A1 VAL 199 HB -0.12 -0.06 -0.04 -0.04 2.12 1.86 1o57A1 VAL 199 HG13 -0.15 -0.02 -0.38 -0.04 0.97 0.38 1o57A1 VAL 199 HG23 -0.13 0.06 -0.29 -0.04 0.95 0.54 1o57A1 LEU 200 H -0.17 0.71 0.36 -0.55 8.37 8.72 1o57A1 LEU 200 HA -0.33 0.11 0.81 -0.75 4.35 4.18 1o57A1 LEU 200 HB2 -0.30 0.06 -0.06 -0.04 1.64 1.29 1o57A1 LEU 200 HB3 -0.20 0.04 0.12 -0.04 1.64 1.55 1o57A1 LEU 200 HG -0.31 -0.09 -0.44 -0.04 1.64 0.77 1o57A1 LEU 200 HD13 -0.95 0.04 -0.30 -0.04 0.93 -0.33 1o57A1 LEU 200 HD23 -0.12 0.01 -0.21 -0.04 0.89 0.53 1o57A1 ILE 201 H -0.26 0.76 0.36 -0.55 8.25 8.57 1o57A1 ILE 201 HA -0.17 0.20 0.82 -0.75 4.18 4.28 1o57A1 ILE 201 HB -0.15 -0.02 0.18 -0.04 1.89 1.86 1o57A1 ILE 201 HG12 -0.13 0.01 -0.13 -0.04 1.49 1.19 1o57A1 ILE 201 HG13 -0.14 0.07 -0.13 -0.04 1.21 0.97 1o57A1 ILE 201 HG23 -0.12 -0.03 -0.19 -0.04 0.93 0.54 1o57A1 ILE 201 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.58 1o57A1 ILE 202 H -0.14 0.70 0.41 -0.55 8.25 8.67 1o57A1 ILE 202 HA -0.23 0.34 1.09 -0.75 4.18 4.63 1o57A1 ILE 202 HB -0.10 -0.02 -0.03 -0.04 1.89 1.70 1o57A1 ILE 202 HG12 -0.24 0.01 -0.62 -0.04 1.49 0.61 1o57A1 ILE 202 HG13 -0.13 0.02 -0.19 -0.04 1.21 0.87 1o57A1 ILE 202 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.59 1o57A1 ILE 202 HD13 -0.77 0.02 -0.04 -0.04 0.88 0.05 1o57A1 ASP 203 H -0.04 0.69 0.39 -0.55 8.40 8.90 1o57A1 ASP 203 HA 0.02 0.09 0.64 -0.75 4.63 4.62 1o57A1 ASP 203 HB2 -0.05 0.07 -0.27 -0.04 2.71 2.42 1o57A1 ASP 203 HB3 -0.01 -0.04 -0.16 -0.04 2.70 2.45 1o57A1 ASP 204 H 0.07 0.09 0.15 -0.55 8.40 8.17 1o57A1 ASP 204 HA 0.13 0.12 0.64 -0.75 4.63 4.76 1o57A1 ASP 204 HB2 0.08 0.06 0.01 -0.04 2.71 2.82 1o57A1 ASP 204 HB3 0.08 0.06 -0.04 -0.04 2.70 2.77 1o57A1 PHE 205 H 0.16 0.10 0.06 -0.55 8.34 8.10 1o57A1 PHE 205 HA 0.00 0.42 0.95 -0.75 4.62 5.24 1o57A1 PHE 205 HB2 0.01 0.05 -0.20 -0.04 3.15 2.96 1o57A1 PHE 205 HB3 0.02 -0.08 0.06 -0.04 3.06 3.03 1o57A1 PHE 205 HD2 -0.03 0.07 -0.10 -0.04 7.28 7.17 1o57A1 PHE 205 HE2 -0.53 0.03 -0.24 -0.04 7.38 6.59 1o57A1 PHE 205 HZ -0.25 0.15 -0.03 -0.04 7.32 7.15 1o57A1 MET 206 H -0.16 0.77 0.27 -0.55 8.47 8.81 1o57A1 MET 206 HA -0.30 -0.01 0.87 -0.75 4.52 4.33 1o57A1 MET 206 HB2 -0.19 -0.01 -0.09 -0.04 2.15 1.82 1o57A1 MET 206 HB3 -0.21 0.07 0.14 -0.04 2.03 1.99 1o57A1 MET 206 HG2 -0.27 0.05 -0.48 -0.04 2.63 1.89 1o57A1 MET 206 HG3 -0.25 0.00 -0.12 -0.04 2.56 2.15 1o57A1 MET 206 HE3 -0.76 0.01 -0.19 -0.04 2.10 1.11 1o57A1 LYS 207 H -0.47 0.00 0.08 -0.55 8.42 7.48 1o57A1 LYS 207 HA -0.53 0.18 0.86 -0.75 4.32 4.08 1o57A1 LYS 207 HB2 -0.85 0.01 0.01 -0.04 1.87 1.00 1o57A1 LYS 207 HB3 -0.24 -0.23 0.21 -0.04 1.79 1.49 1o57A1 LYS 207 HG2 -0.12 0.07 -0.12 -0.04 1.46 1.25 1o57A1 LYS 207 HG3 -0.20 0.05 0.04 -0.04 1.46 1.31 1o57A1 LYS 207 HD2 -0.52 -0.03 -0.06 -0.04 1.69 1.05 1o57A1 LYS 207 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.61 1o57A1 LYS 207 HE2 0.20 0.25 0.09 -0.04 2.99 3.48 1o57A1 LYS 207 HE3 0.04 -0.03 0.04 -0.04 2.99 2.99 1o57A1 ALA 208 H -0.14 -0.06 0.18 -0.55 8.40 7.84 1o57A1 ALA 208 HA -0.06 0.31 0.62 -0.75 4.34 4.45 1o57A1 ALA 208 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 1o57A1 GLY 209 H -0.12 -0.13 0.01 -0.55 8.43 7.64 1o57A1 GLY 209 HA2 -0.15 -0.05 0.21 -0.51 4.01 3.51 1o57A1 GLY 209 HA3 -0.10 0.42 0.72 -0.51 4.01 4.54 1o57A1 GLY 210 H -0.02 0.11 -0.12 -0.55 8.43 7.85 1o57A1 GLY 210 HA2 0.01 0.16 0.38 -0.51 4.01 4.05 1o57A1 GLY 210 HA3 0.08 0.30 0.34 -0.51 4.01 4.22 1o57A1 THR 211 H -0.05 0.03 -0.09 -0.55 8.28 7.62 1o57A1 THR 211 HA -0.67 0.12 0.26 -0.75 4.39 3.34 1o57A1 THR 211 HB -0.13 -0.06 0.04 -0.04 4.32 4.13 1o57A1 THR 211 HG23 -0.23 0.03 -0.13 -0.04 1.22 0.85 1o57A1 ILE 212 H -0.14 0.05 -0.28 -0.55 8.25 7.32 1o57A1 ILE 212 HA -0.13 0.08 0.34 -0.75 4.18 3.71 1o57A1 ILE 212 HB -0.14 0.06 -0.03 -0.04 1.89 1.74 1o57A1 ILE 212 HG12 -0.12 0.06 -0.14 -0.04 1.49 1.25 1o57A1 ILE 212 HG13 -0.13 -0.15 -0.10 -0.04 1.21 0.79 1o57A1 ILE 212 HG23 -0.10 0.03 -0.20 -0.04 0.93 0.62 1o57A1 ILE 212 HD13 -0.15 0.01 -0.19 -0.04 0.88 0.51 1o57A1 ASN 213 H -0.09 0.38 -0.30 -0.55 8.53 7.97 1o57A1 ASN 213 HA -0.05 0.04 0.45 -0.75 4.76 4.44 1o57A1 ASN 213 HB2 -0.04 0.25 0.19 -0.04 2.88 3.23 1o57A1 ASN 213 HB3 -0.02 0.02 0.08 -0.04 2.79 2.83 1o57A1 ASN 213 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 1o57A1 ASN 213 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1o57A1 GLY 214 H -0.12 0.84 -0.02 -0.55 8.43 8.59 1o57A1 GLY 214 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 1o57A1 GLY 214 HA3 -0.15 0.02 0.22 -0.51 4.01 3.58 1o57A1 MET 215 H -0.16 0.52 -0.26 -0.55 8.47 8.02 1o57A1 MET 215 HA -0.08 0.01 0.30 -0.75 4.52 3.99 1o57A1 MET 215 HB2 -0.11 0.10 0.04 -0.04 2.15 2.13 1o57A1 MET 215 HB3 -0.11 -0.01 -0.09 -0.04 2.03 1.79 1o57A1 MET 215 HG2 -0.13 0.00 -0.13 -0.04 2.63 2.32 1o57A1 MET 215 HG3 -0.20 0.36 0.00 -0.04 2.56 2.68 1o57A1 MET 215 HE3 -0.10 0.06 -0.28 -0.04 2.10 1.74 1o57A1 ILE 216 H -0.07 0.47 -0.32 -0.55 8.25 7.79 1o57A1 ILE 216 HA -0.05 0.01 0.32 -0.75 4.18 3.71 1o57A1 ILE 216 HB -0.03 0.11 0.14 -0.04 1.89 2.07 1o57A1 ILE 216 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 1o57A1 ILE 216 HG13 -0.06 0.50 0.11 -0.04 1.21 1.71 1o57A1 ILE 216 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1o57A1 ILE 216 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 1o57A1 ASN 217 H -0.02 0.52 -0.20 -0.55 8.53 8.28 1o57A1 ASN 217 HA 0.01 0.03 0.47 -0.75 4.76 4.52 1o57A1 ASN 217 HB2 0.01 0.09 0.17 -0.04 2.88 3.11 1o57A1 ASN 217 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1o57A1 ASN 217 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.86 1o57A1 ASN 217 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 1o57A1 LEU 218 H 0.01 0.65 -0.10 -0.55 8.37 8.37 1o57A1 LEU 218 HA 0.08 0.01 0.31 -0.75 4.35 3.99 1o57A1 LEU 218 HB2 0.03 0.04 -0.01 -0.04 1.64 1.65 1o57A1 LEU 218 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 1o57A1 LEU 218 HG 0.15 -0.03 -0.17 -0.04 1.64 1.54 1o57A1 LEU 218 HD13 0.04 -0.02 -0.28 -0.04 0.93 0.63 1o57A1 LEU 218 HD23 0.22 -0.00 -0.36 -0.04 0.89 0.70 1o57A1 LEU 219 H 0.01 0.43 -0.42 -0.55 8.37 7.84 1o57A1 LEU 219 HA 0.07 0.02 0.21 -0.75 4.35 3.90 1o57A1 LEU 219 HB2 -0.02 0.20 0.00 -0.04 1.64 1.78 1o57A1 LEU 219 HB3 -0.01 -0.01 -0.16 -0.04 1.64 1.42 1o57A1 LEU 219 HG -0.14 -0.03 -0.14 -0.04 1.64 1.30 1o57A1 LEU 219 HD13 -0.10 0.08 -0.12 -0.04 0.93 0.74 1o57A1 LEU 219 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.53 1o57A1 ASP 220 H 0.06 0.44 -0.51 -0.55 8.40 7.84 1o57A1 ASP 220 HA 0.04 0.04 0.48 -0.75 4.63 4.44 1o57A1 ASP 220 HB2 0.03 0.19 0.28 -0.04 2.71 3.16 1o57A1 ASP 220 HB3 0.03 -0.03 0.11 -0.04 2.70 2.76 1o57A1 GLU 221 H 0.08 0.35 -0.10 -0.55 8.60 8.39 1o57A1 GLU 221 HA -0.04 -0.01 0.33 -0.75 4.29 3.81 1o57A1 GLU 221 HB2 0.04 0.22 0.07 -0.04 2.09 2.38 1o57A1 GLU 221 HB3 -0.16 -0.08 0.16 -0.04 1.99 1.86 1o57A1 GLU 221 HG2 0.04 0.07 0.13 -0.04 2.34 2.54 1o57A1 GLU 221 HG3 0.02 -0.04 0.07 -0.04 2.34 2.36 1o57A1 PHE 222 H 0.24 0.33 -1.07 -0.55 8.34 7.29 1o57A1 PHE 222 HA -0.01 0.19 0.92 -0.75 4.62 4.96 1o57A1 PHE 222 HB2 -0.02 0.05 -0.03 -0.04 3.15 3.10 1o57A1 PHE 222 HB3 -0.02 -0.07 0.04 -0.04 3.06 2.97 1o57A1 PHE 222 HD2 -0.02 0.13 -0.15 -0.04 7.28 7.20 1o57A1 PHE 222 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1o57A1 PHE 222 HZ -0.01 0.06 -0.23 -0.04 7.32 7.09 1o57A1 ASN 223 H 0.07 0.81 0.21 -0.55 8.53 9.07 1o57A1 ASN 223 HA 0.03 0.03 0.39 -0.75 4.76 4.46 1o57A1 ASN 223 HB2 0.02 -0.02 -0.03 -0.04 2.88 2.81 1o57A1 ASN 223 HB3 0.04 0.14 -0.02 -0.04 2.79 2.91 1o57A1 ASN 223 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1o57A1 ASN 223 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1o57A1 ALA 224 H 0.08 0.60 -0.05 -0.55 8.40 8.49 1o57A1 ALA 224 HA 0.01 0.09 0.71 -0.75 4.34 4.39 1o57A1 ALA 224 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.31 1o57A1 ASN 225 H -0.03 0.60 0.10 -0.55 8.53 8.65 1o57A1 ASN 225 HA -0.02 0.12 0.94 -0.75 4.76 5.05 1o57A1 ASN 225 HB2 -0.01 0.00 -0.10 -0.04 2.88 2.73 1o57A1 ASN 225 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.78 1o57A1 ASN 225 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1o57A1 ASN 225 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 1o57A1 VAL 226 H -0.04 0.15 0.09 -0.55 8.24 7.89 1o57A1 VAL 226 HA -0.09 0.12 0.55 -0.75 4.13 3.95 1o57A1 VAL 226 HB -0.04 -0.02 0.16 -0.04 2.12 2.19 1o57A1 VAL 226 HG13 -0.08 0.00 -0.16 -0.04 0.97 0.69 1o57A1 VAL 226 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1o57A1 ALA 227 H -0.13 0.60 0.37 -0.55 8.40 8.69 1o57A1 ALA 227 HA -0.07 0.08 0.51 -0.75 4.34 4.10 1o57A1 ALA 227 HB3 -0.12 -0.01 -0.19 -0.04 1.41 1.05 1o57A1 GLY 228 H -0.22 0.24 0.09 -0.55 8.43 7.99 1o57A1 GLY 228 HA2 -0.16 0.08 0.30 -0.51 4.01 3.73 1o57A1 GLY 228 HA3 -0.81 0.13 0.39 -0.51 4.01 3.21 1o57A1 ILE 229 H -0.09 0.29 0.17 -0.55 8.25 8.08 1o57A1 ILE 229 HA -0.22 0.28 1.00 -0.75 4.18 4.49 1o57A1 ILE 229 HB 0.11 0.00 0.13 -0.04 1.89 2.09 1o57A1 ILE 229 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.25 1o57A1 ILE 229 HG13 -0.05 -0.04 -0.43 -0.04 1.21 0.66 1o57A1 ILE 229 HG23 -0.06 -0.03 -0.19 -0.04 0.93 0.61 1o57A1 ILE 229 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1o57A1 GLY 230 H -0.26 0.76 0.31 -0.55 8.43 8.70 1o57A1 GLY 230 HA2 -0.01 0.27 1.07 -0.51 4.01 4.84 1o57A1 GLY 230 HA3 -0.62 0.04 0.32 -0.51 4.01 3.24 1o57A1 VAL 231 H 0.18 0.79 0.36 -0.55 8.24 9.03 1o57A1 VAL 231 HA 0.12 0.37 1.09 -0.75 4.13 4.96 1o57A1 VAL 231 HB 0.09 -0.05 -0.23 -0.04 2.12 1.90 1o57A1 VAL 231 HG13 -0.04 -0.04 -0.32 -0.04 0.97 0.53 1o57A1 VAL 231 HG23 0.14 0.00 -0.28 -0.04 0.95 0.77 1o57A1 LEU 232 H 0.21 0.40 0.30 -0.55 8.37 8.74 1o57A1 LEU 232 HA 0.15 0.04 0.54 -0.75 4.35 4.32 1o57A1 LEU 232 HB2 0.14 -0.02 0.17 -0.04 1.64 1.89 1o57A1 LEU 232 HB3 0.12 0.28 0.37 -0.04 1.64 2.37 1o57A1 LEU 232 HG 0.02 -0.00 -0.17 -0.04 1.64 1.44 1o57A1 LEU 232 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 1o57A1 LEU 232 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1o57A1 VAL 233 H 0.19 0.54 0.23 -0.55 8.24 8.65 1o57A1 VAL 233 HA 0.14 0.25 1.02 -0.75 4.13 4.79 1o57A1 VAL 233 HB 0.22 -0.06 0.11 -0.04 2.12 2.35 1o57A1 VAL 233 HG13 0.10 -0.00 -0.28 -0.04 0.97 0.75 1o57A1 VAL 233 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.71 1o57A1 GLU 234 H 0.17 0.79 0.34 -0.55 8.60 9.35 1o57A1 GLU 234 HA 0.01 0.13 1.08 -0.75 4.29 4.76 1o57A1 GLU 234 HB2 0.03 0.06 0.03 -0.04 2.09 2.17 1o57A1 GLU 234 HB3 0.17 -0.08 -0.09 -0.04 1.99 1.95 1o57A1 GLU 234 HG2 0.17 0.06 0.04 -0.04 2.34 2.56 1o57A1 GLU 234 HG3 0.12 0.05 -0.30 -0.04 2.34 2.17 1o57A1 ALA 235 H -0.17 0.63 0.27 -0.55 8.40 8.59 1o57A1 ALA 235 HA 0.19 0.10 0.57 -0.75 4.34 4.45 1o57A1 ALA 235 HB3 -0.07 0.03 0.15 -0.04 1.41 1.47 1o57A1 GLU 236 H 0.07 0.57 0.20 -0.55 8.60 8.89 1o57A1 GLU 236 HA 0.05 -0.05 0.36 -0.75 4.29 3.91 1o57A1 GLU 236 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.01 1o57A1 GLU 236 HB3 0.04 -0.10 0.20 -0.04 1.99 2.09 1o57A1 GLU 236 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.30 1o57A1 GLU 236 HG3 0.03 0.04 -0.22 -0.04 2.34 2.15 1o57A1 GLY 237 H 0.04 0.01 0.18 -0.55 8.43 8.11 1o57A1 GLY 237 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1o57A1 GLY 237 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 1o57A1 VAL 238 H 0.05 -0.15 0.17 -0.55 8.24 7.75 1o57A1 VAL 238 HA -0.02 0.29 0.84 -0.75 4.13 4.49 1o57A1 VAL 238 HB -0.05 -0.08 -0.10 -0.04 2.12 1.86 1o57A1 VAL 238 HG13 -0.14 -0.03 -0.20 -0.04 0.97 0.56 1o57A1 VAL 238 HG23 -0.08 0.16 -0.21 -0.04 0.95 0.79 1o57A1 ASP 239 H 0.09 -0.08 0.11 -0.55 8.40 7.97 1o57A1 ASP 239 HA 0.21 0.18 0.53 -0.75 4.63 4.80 1o57A1 ASP 239 HB2 0.12 0.11 0.21 -0.04 2.71 3.10 1o57A1 ASP 239 HB3 0.22 -0.01 0.11 -0.04 2.70 2.99 1o57A1 GLU 240 H 0.04 0.16 -0.70 -0.55 8.60 7.55 1o57A1 GLU 240 HA 0.04 0.16 0.49 -0.75 4.29 4.22 1o57A1 GLU 240 HB2 0.02 0.02 -0.22 -0.04 2.09 1.86 1o57A1 GLU 240 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1o57A1 GLU 240 HG2 0.02 0.02 -0.06 -0.04 2.34 2.27 1o57A1 GLU 240 HG3 0.04 0.35 -0.67 -0.04 2.34 2.01 1o57A1 ARG 241 H 0.02 0.26 0.19 -0.55 8.46 8.38 1o57A1 ARG 241 HA 0.00 0.17 0.81 -0.75 4.34 4.57 1o57A1 ARG 241 HB2 -0.04 0.06 0.14 -0.04 1.90 2.01 1o57A1 ARG 241 HB3 -0.02 0.02 0.25 -0.04 1.80 2.00 1o57A1 ARG 241 HG2 -0.00 -0.31 -0.24 -0.04 1.67 1.08 1o57A1 ARG 241 HG3 -0.03 0.13 0.13 -0.04 1.67 1.86 1o57A1 ARG 241 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.16 1o57A1 ARG 241 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.07 1o57A1 LEU 242 H 0.03 0.13 0.00 -0.55 8.37 7.99 1o57A1 LEU 242 HA 0.00 0.09 0.72 -0.75 4.35 4.41 1o57A1 LEU 242 HB2 -0.08 -0.00 -0.20 -0.04 1.64 1.32 1o57A1 LEU 242 HB3 0.06 0.10 -0.00 -0.04 1.64 1.76 1o57A1 LEU 242 HG 0.01 -0.09 -0.04 -0.04 1.64 1.47 1o57A1 LEU 242 HD13 -0.06 0.00 0.04 -0.04 0.93 0.87 1o57A1 LEU 242 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1o57A1 VAL 243 H 0.02 0.15 0.07 -0.55 8.24 7.93 1o57A1 VAL 243 HA 0.04 0.16 0.52 -0.75 4.13 4.10 1o57A1 VAL 243 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1o57A1 VAL 243 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1o57A1 VAL 243 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1o57A1 ASP 244 H 0.06 -0.09 -0.20 -0.55 8.40 7.63 1o57A1 ASP 244 HA 0.05 0.13 0.59 -0.75 4.63 4.66 1o57A1 ASP 244 HB2 0.06 -0.05 -0.09 -0.04 2.71 2.59 1o57A1 ASP 244 HB3 0.04 0.11 -0.02 -0.04 2.70 2.79 1o57A1 GLU 245 H 0.08 0.14 0.11 -0.55 8.60 8.38 1o57A1 GLU 245 HA 0.09 0.08 0.52 -0.75 4.29 4.23 1o57A1 GLU 245 HB2 0.06 0.03 0.09 -0.04 2.09 2.22 1o57A1 GLU 245 HB3 0.12 0.00 0.08 -0.04 1.99 2.15 1o57A1 GLU 245 HG2 0.28 0.03 -0.23 -0.04 2.34 2.37 1o57A1 GLU 245 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1o57A1 TYR 246 H -0.10 0.24 0.18 -0.55 8.29 8.06 1o57A1 TYR 246 HA 0.13 0.21 0.77 -0.75 4.56 4.91 1o57A1 TYR 246 HB2 0.03 -0.02 -0.15 -0.04 3.06 2.88 1o57A1 TYR 246 HB3 0.03 0.02 -0.32 -0.04 2.98 2.67 1o57A1 TYR 246 HD2 0.06 0.16 -0.37 -0.04 7.15 6.96 1o57A1 TYR 246 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.72 1o57A1 MET 247 H 0.15 0.80 0.35 -0.55 8.47 9.23 1o57A1 MET 247 HA -0.12 0.13 0.99 -0.75 4.52 4.77 1o57A1 MET 247 HB2 -1.88 0.07 -0.06 -0.04 2.15 0.24 1o57A1 MET 247 HB3 -0.32 0.04 0.13 -0.04 2.03 1.84 1o57A1 MET 247 HG2 -0.17 0.00 -0.02 -0.04 2.63 2.40 1o57A1 MET 247 HG3 -0.95 0.00 -0.03 -0.04 2.56 1.54 1o57A1 MET 247 HE3 -0.20 0.03 -0.10 -0.04 2.10 1.79 1o57A1 SER 248 H 0.14 0.10 0.13 -0.55 8.46 8.29 1o57A1 SER 248 HA 0.25 0.51 0.93 -0.75 4.49 5.43 1o57A1 SER 248 HB2 0.23 0.08 -0.09 -0.04 3.95 4.13 1o57A1 SER 248 HB3 0.40 0.02 -0.21 -0.04 3.93 4.10 1o57A1 LEU 249 H 0.16 0.48 0.28 -0.55 8.37 8.75 1o57A1 LEU 249 HA 0.07 0.04 0.80 -0.75 4.35 4.51 1o57A1 LEU 249 HB2 -0.02 0.24 0.31 -0.04 1.64 2.13 1o57A1 LEU 249 HB3 -0.19 -0.04 0.08 -0.04 1.64 1.45 1o57A1 LEU 249 HG -0.07 0.05 0.01 -0.04 1.64 1.58 1o57A1 LEU 249 HD13 -0.20 -0.00 -0.01 -0.04 0.93 0.68 1o57A1 LEU 249 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1o57A1 LEU 250 H 0.10 0.46 0.32 -0.55 8.37 8.71 1o57A1 LEU 250 HA 0.10 0.23 0.95 -0.75 4.35 4.87 1o57A1 LEU 250 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1o57A1 LEU 250 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1o57A1 LEU 250 HG -0.06 -0.10 -0.33 -0.04 1.64 1.11 1o57A1 LEU 250 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.62 1o57A1 LEU 250 HD23 -0.04 0.06 -0.11 -0.04 0.89 0.76 1o57A1 THR 251 H 0.07 0.90 0.19 -0.55 8.28 8.90 1o57A1 THR 251 HA 0.11 0.25 0.98 -0.75 4.39 4.98 1o57A1 THR 251 HB 0.06 -0.01 0.07 -0.04 4.32 4.40 1o57A1 THR 251 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.02 1o57A1 LEU 252 H 0.12 0.58 0.15 -0.55 8.37 8.67 1o57A1 LEU 252 HA 0.02 0.32 0.95 -0.75 4.35 4.90 1o57A1 LEU 252 HB2 -0.00 -0.04 -0.10 -0.04 1.64 1.45 1o57A1 LEU 252 HB3 0.14 -0.07 0.05 -0.04 1.64 1.71 1o57A1 LEU 252 HG -0.16 -0.05 -0.14 -0.04 1.64 1.24 1o57A1 LEU 252 HD13 0.03 -0.03 -0.25 -0.04 0.93 0.64 1o57A1 LEU 252 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.76 1o57A1 SER 253 H 0.03 0.52 0.14 -0.55 8.46 8.60 1o57A1 SER 253 HA 0.04 -0.05 0.57 -0.75 4.49 4.29 1o57A1 SER 253 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1o57A1 SER 253 HB3 0.02 0.03 -0.01 -0.04 3.93 3.92 1o57A1 THR 254 H 0.03 0.11 0.21 -0.55 8.28 8.08 1o57A1 THR 254 HA 0.04 0.02 0.38 -0.75 4.39 4.07 1o57A1 THR 254 HB 0.03 -0.05 0.13 -0.04 4.32 4.38 1o57A1 THR 254 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1o57A1 ILE 255 H 0.03 0.04 0.05 -0.55 8.25 7.82 1o57A1 ILE 255 HA 0.02 0.01 0.46 -0.75 4.18 3.91 1o57A1 ILE 255 HB 0.01 0.01 0.00 -0.04 1.89 1.87 1o57A1 ILE 255 HG12 0.02 0.12 -0.16 -0.04 1.49 1.43 1o57A1 ILE 255 HG13 0.01 0.02 0.12 -0.04 1.21 1.32 1o57A1 ILE 255 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.89 1o57A1 ILE 255 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1o57A1 ASN 256 H 0.01 0.39 0.25 -0.55 8.53 8.64 1o57A1 ASN 256 HA 0.02 -0.00 0.58 -0.75 4.76 4.60 1o57A1 ASN 256 HB2 0.01 0.11 0.34 -0.04 2.88 3.30 1o57A1 ASN 256 HB3 0.01 -0.20 0.18 -0.04 2.79 2.74 1o57A1 ASN 256 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1o57A1 ASN 256 HD22 0.02 0.13 -0.09 -0.04 7.74 7.75 1o57A1 MET 257 H 0.02 0.26 0.29 -0.55 8.47 8.50 1o57A1 MET 257 HA 0.03 0.02 0.30 -0.75 4.52 4.11 1o57A1 MET 257 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1o57A1 MET 257 HB3 0.03 -0.03 0.12 -0.04 2.03 2.12 1o57A1 MET 257 HG2 0.02 0.01 0.09 -0.04 2.63 2.71 1o57A1 MET 257 HG3 0.03 0.16 0.18 -0.04 2.56 2.89 1o57A1 MET 257 HE3 0.02 0.09 0.12 -0.04 2.10 2.29 1o57A1 LYS 258 H 0.01 0.01 -0.01 -0.55 8.42 7.88 1o57A1 LYS 258 HA 0.01 0.12 0.51 -0.75 4.32 4.20 1o57A1 LYS 258 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1o57A1 LYS 258 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1o57A1 LYS 258 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 1o57A1 LYS 258 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1o57A1 LYS 258 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1o57A1 LYS 258 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1o57A1 LYS 258 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1o57A1 LYS 258 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1o57A1 GLU 259 H 0.01 -0.05 -0.19 -0.55 8.60 7.82 1o57A1 GLU 259 HA 0.01 0.09 0.66 -0.75 4.29 4.29 1o57A1 GLU 259 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1o57A1 GLU 259 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1o57A1 GLU 259 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 1o57A1 GLU 259 HG3 0.01 0.00 -0.32 -0.04 2.34 1.99 1o57A1 LYS 260 H 0.00 0.10 0.11 -0.55 8.42 8.08 1o57A1 LYS 260 HA 0.01 0.24 0.54 -0.75 4.32 4.35 1o57A1 LYS 260 HB2 0.00 -0.06 0.22 -0.04 1.87 1.99 1o57A1 LYS 260 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.91 1o57A1 LYS 260 HG2 0.00 0.09 -0.01 -0.04 1.46 1.50 1o57A1 LYS 260 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1o57A1 LYS 260 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 1o57A1 LYS 260 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1o57A1 LYS 260 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1o57A1 LYS 260 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1o57A1 SER 261 H 0.01 0.70 0.13 -0.55 8.46 8.75 1o57A1 SER 261 HA 0.00 0.18 0.83 -0.75 4.49 4.75 1o57A1 SER 261 HB2 0.00 -0.00 -0.16 -0.04 3.95 3.75 1o57A1 SER 261 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.79 1o57A1 ILE 262 H 0.00 0.32 0.14 -0.55 8.25 8.16 1o57A1 ILE 262 HA 0.01 0.03 0.73 -0.75 4.18 4.19 1o57A1 ILE 262 HB 0.00 0.05 -0.26 -0.04 1.89 1.64 1o57A1 ILE 262 HG12 -0.01 -0.01 -0.44 -0.04 1.49 0.99 1o57A1 ILE 262 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.09 1o57A1 ILE 262 HG23 -0.00 -0.00 -0.26 -0.04 0.93 0.62 1o57A1 ILE 262 HD13 -0.02 0.04 -0.18 -0.04 0.88 0.68 1o57A1 GLU 263 H 0.01 0.29 0.11 -0.55 8.60 8.45 1o57A1 GLU 263 HA 0.00 0.20 1.00 -0.75 4.29 4.73 1o57A1 GLU 263 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1o57A1 GLU 263 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1o57A1 GLU 263 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.08 1o57A1 GLU 263 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.24 1o57A1 ILE 264 H 0.00 0.29 0.20 -0.55 8.25 8.19 1o57A1 ILE 264 HA 0.01 0.32 1.04 -0.75 4.18 4.79 1o57A1 ILE 264 HB -0.01 0.00 0.01 -0.04 1.89 1.85 1o57A1 ILE 264 HG12 -0.01 -0.07 -0.56 -0.04 1.49 0.81 1o57A1 ILE 264 HG13 -0.02 0.06 -0.32 -0.04 1.21 0.88 1o57A1 ILE 264 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1o57A1 ILE 264 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.67 1o57A1 GLN 265 H 0.03 0.55 0.36 -0.55 8.47 8.87 1o57A1 GLN 265 HA 0.02 0.17 0.84 -0.75 4.36 4.63 1o57A1 GLN 265 HB2 0.04 0.02 0.04 -0.04 2.15 2.21 1o57A1 GLN 265 HB3 0.03 -0.03 0.17 -0.04 2.02 2.14 1o57A1 GLN 265 HG2 0.01 -0.00 -0.00 -0.04 2.40 2.37 1o57A1 GLN 265 HG3 0.01 0.19 -0.42 -0.04 2.39 2.13 1o57A1 GLN 265 HE21 0.03 -0.06 -0.16 -0.04 6.97 6.73 1o57A1 GLN 265 HE22 0.03 0.03 -0.24 -0.04 7.69 7.46 1o57A1 ASN 266 H 0.05 0.09 0.18 -0.55 8.53 8.30 1o57A1 ASN 266 HA 0.18 0.10 0.51 -0.75 4.76 4.79 1o57A1 ASN 266 HB2 0.04 -0.04 0.15 -0.04 2.88 2.99 1o57A1 ASN 266 HB3 0.10 0.12 0.11 -0.04 2.79 3.08 1o57A1 ASN 266 HD21 0.09 0.01 0.05 -0.04 7.03 7.14 1o57A1 ASN 266 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 1o57A1 GLY 267 H 0.34 0.62 0.14 -0.55 8.43 8.98 1o57A1 GLY 267 HA2 0.14 0.14 0.44 -0.51 4.01 4.21 1o57A1 GLY 267 HA3 0.22 -0.05 -0.30 -0.51 4.01 3.37 1o57A1 ASN 268 H 0.16 0.09 0.09 -0.55 8.53 8.32 1o57A1 ASN 268 HA 0.01 0.21 0.64 -0.75 4.76 4.86 1o57A1 ASN 268 HB2 0.06 0.03 0.19 -0.04 2.88 3.11 1o57A1 ASN 268 HB3 0.03 0.01 0.06 -0.04 2.79 2.86 1o57A1 ASN 268 HD21 -0.47 0.31 0.05 -0.04 7.03 6.89 1o57A1 ASN 268 HD22 -0.24 -0.03 0.03 -0.04 7.74 7.46 1o57A1 PHE 269 H 0.39 0.31 -0.22 -0.55 8.34 8.27 1o57A1 PHE 269 HA 0.18 0.04 0.26 -0.75 4.62 4.35 1o57A1 PHE 269 HB2 0.18 0.04 -0.00 -0.04 3.15 3.32 1o57A1 PHE 269 HB3 0.07 0.12 0.03 -0.04 3.06 3.25 1o57A1 PHE 269 HD2 0.07 0.03 -0.08 -0.04 7.28 7.26 1o57A1 PHE 269 HE2 -0.12 -0.03 -0.03 -0.04 7.38 7.16 1o57A1 PHE 269 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.19 1o57A1 LEU 270 H -0.77 0.15 -0.34 -0.55 8.37 6.87 1o57A1 LEU 270 HA -0.10 0.05 0.41 -0.75 4.35 3.96 1o57A1 LEU 270 HB2 -0.42 0.02 0.04 -0.04 1.64 1.24 1o57A1 LEU 270 HB3 -0.16 0.05 -0.12 -0.04 1.64 1.37 1o57A1 LEU 270 HG -0.18 0.01 -0.00 -0.04 1.64 1.43 1o57A1 LEU 270 HD13 -0.48 -0.01 -0.02 -0.04 0.93 0.38 1o57A1 LEU 270 HD23 -0.35 0.01 -0.00 -0.04 0.89 0.51 1o57A1 ARG 271 H 0.04 0.46 -0.20 -0.55 8.46 8.20 1o57A1 ARG 271 HA -0.06 0.03 0.38 -0.75 4.34 3.94 1o57A1 ARG 271 HB2 -0.04 0.17 0.12 -0.04 1.90 2.11 1o57A1 ARG 271 HB3 -0.34 0.02 -0.04 -0.04 1.80 1.40 1o57A1 ARG 271 HG2 -0.09 -0.01 0.04 -0.04 1.67 1.57 1o57A1 ARG 271 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.59 1o57A1 ARG 271 HD2 -0.19 0.03 0.01 -0.04 3.22 3.03 1o57A1 ARG 271 HD3 -0.09 -0.02 0.02 -0.04 3.22 3.08 1o57A1 PHE 272 H 0.48 0.35 -0.44 -0.55 8.34 8.18 1o57A1 PHE 272 HA -0.06 0.18 0.74 -0.75 4.62 4.73 1o57A1 PHE 272 HB2 -0.06 0.06 0.06 -0.04 3.15 3.17 1o57A1 PHE 272 HB3 -0.22 0.05 0.16 -0.04 3.06 3.01 1o57A1 PHE 272 HD2 -0.06 0.05 -0.03 -0.04 7.28 7.19 1o57A1 PHE 272 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.23 1o57A1 PHE 272 HZ -0.04 0.06 -0.35 -0.04 7.32 6.94 1o57A1 PHE 273 H 0.30 0.34 -0.42 -0.55 8.34 8.01 1o57A1 PHE 273 HA 0.05 0.25 0.82 -0.75 4.62 4.98 1o57A1 PHE 273 HB2 0.03 0.12 0.14 -0.04 3.15 3.40 1o57A1 PHE 273 HB3 0.03 -0.31 0.25 -0.04 3.06 2.99 1o57A1 PHE 273 HD2 0.11 0.04 0.01 -0.04 7.28 7.39 1o57A1 PHE 273 HE2 0.14 0.19 -0.10 -0.04 7.38 7.56 1o57A1 PHE 273 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 1o57A1 LYS 274 H 0.25 0.09 0.11 -0.55 8.42 8.31 1o57A1 LYS 274 HA 0.04 0.07 0.67 -0.75 4.32 4.34 1o57A1 LYS 274 HB2 0.10 -0.06 0.22 -0.04 1.87 2.09 1o57A1 LYS 274 HB3 0.05 0.02 0.24 -0.04 1.79 2.06 1o57A1 LYS 274 HG2 0.05 -0.00 0.05 -0.04 1.46 1.51 1o57A1 LYS 274 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1o57A1 LYS 274 HD2 0.04 -0.08 -0.30 -0.04 1.69 1.30 1o57A1 LYS 274 HD3 0.03 0.04 -0.04 -0.04 1.68 1.68 1o57A1 LYS 274 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 1o57A1 LYS 274 HE3 -0.01 0.09 -0.05 -0.04 2.99 2.99 1o57A1 ASP 275 H 0.02 0.55 0.32 -0.55 8.40 8.74 1o57A1 ASP 275 HA -0.01 0.07 0.59 -0.75 4.63 4.53 1o57A1 ASP 275 HB2 -0.02 0.21 -0.05 -0.04 2.71 2.81 1o57A1 ASP 275 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.67 1o57A1 ASN 276 H -0.01 -0.04 0.30 -0.55 8.53 8.25 1o57A1 ASN 276 HA -0.05 0.17 0.48 -0.75 4.76 4.61 1o57A1 ASN 276 HB2 -0.02 -0.02 0.08 -0.04 2.88 2.87 1o57A1 ASN 276 HB3 -0.04 -0.01 0.07 -0.04 2.79 2.78 1o57A1 ASN 276 HD21 -0.06 0.06 0.02 -0.04 7.03 7.01 1o57A1 ASN 276 HD22 -0.05 -0.09 -0.04 -0.04 7.74 7.52