============================================================================= 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. HIS 3 0.900 51.022 0.114 51.218 -99.200 -91.000 TRP 10 1.040 42.512 18.177 47.536 -99.200 -91.000 TRP6 10 1.020 41.267 18.066 45.558 -99.200 -91.000 HIS 17 0.900 38.942 24.126 34.923 -99.200 -91.000 HIS 20 0.900 38.187 16.833 34.039 -99.200 -91.000 TYR 46 0.840 33.934 21.254 44.750 -99.200 -91.000 HIS 58 0.900 45.556 0.720 42.374 -99.200 -91.000 PHE 74 1.000 20.372 16.180 64.801 -99.200 -91.000 TYR 90 0.840 41.995 6.083 54.215 -99.200 -91.000 HIS 95 0.900 43.813 20.506 60.231 -99.200 -91.000 TYR 101 0.840 41.183 28.814 61.989 -99.200 -91.000 HIS 102 0.900 35.257 25.970 62.524 -99.200 -91.000 PHE 113 1.000 39.223 6.600 66.846 -99.200 -91.000 PHE 159 1.000 43.900 5.102 68.837 -99.200 -91.000 TYR 166 0.840 53.339 16.001 66.484 -99.200 -91.000 TRP 170 1.040 55.498 22.427 68.049 -99.200 -91.000 TRP6 170 1.020 57.649 22.654 67.067 -99.200 -91.000 HIS 187 0.900 55.141 10.454 63.426 -99.200 -91.000 PHE 189 1.000 54.520 10.320 74.557 -99.200 -91.000 HIS 193 0.900 49.871 7.437 75.974 -99.200 -91.000 TYR 209 0.840 55.939 16.306 60.152 -99.200 -91.000 PHE 222 1.000 57.209 10.498 53.468 -99.200 -91.000 PHE 242 1.000 49.144 14.021 46.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1treA1 MET 3 HA 0.03 -0.08 0.17 -0.75 4.52 3.88 1treA1 MET 3 HB2 0.02 -0.09 0.06 -0.04 2.15 2.10 1treA1 MET 3 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 1treA1 MET 3 HG2 0.03 0.06 -0.08 -0.04 2.63 2.60 1treA1 MET 3 HG3 0.03 0.11 -0.37 -0.04 2.56 2.29 1treA1 MET 3 HE3 0.03 0.00 0.08 -0.04 2.10 2.17 1treA1 ARG 4 H 0.03 0.20 0.07 -0.55 8.46 8.21 1treA1 ARG 4 HA 0.06 0.17 1.45 -0.75 4.34 5.27 1treA1 ARG 4 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.79 1treA1 ARG 4 HB3 0.06 0.04 -0.09 -0.04 1.80 1.77 1treA1 ARG 4 HG2 0.05 0.07 -0.22 -0.04 1.67 1.53 1treA1 ARG 4 HG3 0.04 -0.16 -0.24 -0.04 1.67 1.27 1treA1 ARG 4 HD2 0.06 0.00 -0.36 -0.04 3.22 2.88 1treA1 ARG 4 HD3 0.05 0.31 -0.25 -0.04 3.22 3.29 1treA1 HIS 5 H 0.15 0.14 0.09 -0.55 8.41 8.24 1treA1 HIS 5 HA -0.02 0.14 0.39 -0.75 4.63 4.38 1treA1 HIS 5 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 1treA1 HIS 5 HB3 0.00 -0.04 0.12 -0.04 3.20 3.23 1treA1 HIS 5 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1treA1 HIS 5 HE1 -0.04 -0.03 -0.42 -0.04 7.75 7.22 1treA1 PRO 6 HA -0.13 0.30 0.47 -0.51 4.44 4.57 1treA1 PRO 6 HB2 -0.33 -0.16 -0.05 -0.04 2.28 1.70 1treA1 PRO 6 HB3 -0.33 -0.04 0.00 -0.04 2.02 1.61 1treA1 PRO 6 HG2 -0.32 0.09 0.00 -0.04 2.03 1.76 1treA1 PRO 6 HG3 -0.23 0.10 0.05 -0.04 2.03 1.90 1treA1 PRO 6 HD2 -0.56 0.14 0.27 -0.04 3.68 3.49 1treA1 PRO 6 HD3 -0.17 0.34 0.28 -0.04 3.65 4.05 1treA1 LEU 7 H -0.10 0.46 0.29 -0.55 8.37 8.47 1treA1 LEU 7 HA -0.09 0.20 0.76 -0.75 4.35 4.47 1treA1 LEU 7 HB2 0.00 0.12 -0.04 -0.04 1.64 1.68 1treA1 LEU 7 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 1treA1 LEU 7 HG -0.10 -0.10 -0.55 -0.04 1.64 0.85 1treA1 LEU 7 HD13 -0.29 0.02 -0.33 -0.04 0.93 0.29 1treA1 LEU 7 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.54 1treA1 VAL 8 H -0.09 0.88 0.22 -0.55 8.24 8.69 1treA1 VAL 8 HA -0.02 0.13 1.02 -0.75 4.13 4.51 1treA1 VAL 8 HB -0.17 0.05 0.12 -0.04 2.12 2.09 1treA1 VAL 8 HG13 -0.11 -0.03 -0.10 -0.04 0.97 0.68 1treA1 VAL 8 HG23 -0.23 -0.02 -0.15 -0.04 0.95 0.51 1treA1 MET 9 H 0.07 0.84 0.30 -0.55 8.47 9.14 1treA1 MET 9 HA 0.09 0.33 0.99 -0.75 4.52 5.17 1treA1 MET 9 HB2 -0.06 0.07 -0.13 -0.04 2.15 1.98 1treA1 MET 9 HB3 0.05 -0.04 0.04 -0.04 2.03 2.04 1treA1 MET 9 HG2 0.06 -0.15 -0.49 -0.04 2.63 2.01 1treA1 MET 9 HG3 0.02 0.06 -0.34 -0.04 2.56 2.26 1treA1 MET 9 HE3 0.02 0.00 -0.32 -0.04 2.10 1.76 1treA1 GLY 10 H 0.18 0.67 0.21 -0.55 8.43 8.95 1treA1 GLY 10 HA2 0.29 0.10 0.82 -0.51 4.01 4.71 1treA1 GLY 10 HA3 0.17 0.02 0.32 -0.51 4.01 4.01 1treA1 ASN 11 H 0.16 0.79 0.25 -0.55 8.53 9.19 1treA1 ASN 11 HA 0.06 0.15 0.90 -0.75 4.76 5.12 1treA1 ASN 11 HB2 0.07 0.03 -0.06 -0.04 2.88 2.88 1treA1 ASN 11 HB3 0.08 -0.02 0.03 -0.04 2.79 2.84 1treA1 ASN 11 HD21 -0.36 -0.05 -0.05 -0.04 7.03 6.53 1treA1 ASN 11 HD22 -0.09 0.01 -0.07 -0.04 7.74 7.55 1treA1 TRP 12 H 0.15 0.47 0.13 -0.55 7.97 8.17 1treA1 TRP 12 HA -0.04 0.01 0.25 -0.75 4.62 4.08 1treA1 TRP 12 HB2 -0.01 0.09 0.05 -0.04 3.23 3.32 1treA1 TRP 12 HB3 -0.03 0.06 -0.01 -0.04 3.23 3.21 1treA1 TRP 12 HD1 -0.09 -0.12 -0.40 -0.04 7.22 6.56 1treA1 TRP 12 HE1 -0.24 0.04 -0.11 -0.04 10.20 9.85 1treA1 TRP 12 HE3 -0.05 0.16 0.09 -0.04 7.59 7.76 1treA1 TRP 12 HZ2 -0.16 0.06 -0.12 -0.04 7.44 7.18 1treA1 TRP 12 HZ3 -0.13 -0.14 -0.03 -0.04 7.13 6.78 1treA1 TRP 12 HH2 -0.11 0.02 -0.05 -0.04 7.19 7.02 1treA1 LYS 13 H 0.11 0.04 -0.42 -0.55 8.42 7.60 1treA1 LYS 13 HA 0.03 0.00 0.15 -0.75 4.32 3.74 1treA1 LYS 13 HB2 0.07 0.17 -0.13 -0.04 1.87 1.94 1treA1 LYS 13 HB3 0.04 -0.11 0.10 -0.04 1.79 1.77 1treA1 LYS 13 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 1treA1 LYS 13 HG3 0.05 0.28 -0.28 -0.04 1.46 1.47 1treA1 LYS 13 HD2 0.04 -0.00 -0.07 -0.04 1.69 1.62 1treA1 LYS 13 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1treA1 LYS 13 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.81 1treA1 LYS 13 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 1treA1 LEU 14 H 0.06 0.12 0.06 -0.55 8.37 8.06 1treA1 LEU 14 HA 0.08 0.12 0.74 -0.75 4.35 4.54 1treA1 LEU 14 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 1treA1 LEU 14 HB3 0.05 0.01 0.20 -0.04 1.64 1.86 1treA1 LEU 14 HG 0.05 0.01 0.08 -0.04 1.64 1.74 1treA1 LEU 14 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1treA1 LEU 14 HD23 0.03 0.00 0.02 -0.04 0.89 0.91 1treA1 ASN 15 H 0.17 0.51 -0.33 -0.55 8.53 8.33 1treA1 ASN 15 HA 0.07 0.07 0.75 -0.75 4.76 4.90 1treA1 ASN 15 HB2 0.07 0.23 0.01 -0.04 2.88 3.15 1treA1 ASN 15 HB3 -0.03 -0.06 -0.07 -0.04 2.79 2.59 1treA1 ASN 15 HD21 0.03 -0.11 -0.12 -0.04 7.03 6.78 1treA1 ASN 15 HD22 0.07 0.53 -0.05 -0.04 7.74 8.26 1treA1 GLY 16 H 0.08 0.29 0.16 -0.55 8.43 8.42 1treA1 GLY 16 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1treA1 GLY 16 HA3 0.12 0.12 0.47 -0.51 4.01 4.21 1treA1 SER 17 H -0.37 0.31 0.18 -0.55 8.46 8.03 1treA1 SER 17 HA -0.13 0.15 0.29 -0.75 4.49 4.05 1treA1 SER 17 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 1treA1 SER 17 HB3 0.02 0.26 0.17 -0.04 3.93 4.34 1treA1 ARG 18 H 0.05 0.23 0.11 -0.55 8.46 8.30 1treA1 ARG 18 HA -0.00 0.11 0.28 -0.75 4.34 3.97 1treA1 ARG 18 HB2 0.08 -0.01 0.20 -0.04 1.90 2.13 1treA1 ARG 18 HB3 0.08 0.10 0.15 -0.04 1.80 2.08 1treA1 ARG 18 HG2 0.21 0.05 0.08 -0.04 1.67 1.97 1treA1 ARG 18 HG3 0.19 -0.07 0.13 -0.04 1.67 1.88 1treA1 ARG 18 HD2 0.09 0.00 0.06 -0.04 3.22 3.32 1treA1 ARG 18 HD3 0.07 0.03 0.05 -0.04 3.22 3.34 1treA1 HIS 19 H 0.11 0.04 -0.17 -0.55 8.41 7.85 1treA1 HIS 19 HA 0.02 0.12 0.13 -0.75 4.63 4.15 1treA1 HIS 19 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 1treA1 HIS 19 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.16 1treA1 HIS 19 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 1treA1 HIS 19 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 1treA1 MET 20 H 0.01 0.03 -0.09 -0.55 8.47 7.88 1treA1 MET 20 HA -0.08 0.04 0.38 -0.75 4.52 4.10 1treA1 MET 20 HB2 -0.10 0.05 0.06 -0.04 2.15 2.13 1treA1 MET 20 HB3 -0.07 -0.08 0.06 -0.04 2.03 1.89 1treA1 MET 20 HG2 -0.09 -0.10 -0.15 -0.04 2.63 2.25 1treA1 MET 20 HG3 -0.25 -0.00 -0.55 -0.04 2.56 1.72 1treA1 MET 20 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 1treA1 VAL 21 H -0.09 0.76 -0.04 -0.55 8.24 8.32 1treA1 VAL 21 HA 0.22 0.02 0.44 -0.75 4.13 4.06 1treA1 VAL 21 HB -0.03 0.18 0.14 -0.04 2.12 2.38 1treA1 VAL 21 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 1treA1 VAL 21 HG23 -0.14 -0.02 0.01 -0.04 0.95 0.76 1treA1 HIS 22 H 0.02 0.48 -0.10 -0.55 8.41 8.26 1treA1 HIS 22 HA -0.04 0.06 0.25 -0.75 4.63 4.15 1treA1 HIS 22 HB2 -0.06 -0.01 0.08 -0.04 3.26 3.23 1treA1 HIS 22 HB3 -0.20 0.04 0.16 -0.04 3.20 3.16 1treA1 HIS 22 HD2 -0.15 -0.02 -0.29 -0.04 6.97 6.46 1treA1 HIS 22 HE1 -0.02 0.04 0.01 -0.04 7.75 7.73 1treA1 GLU 23 H -0.15 0.47 0.02 -0.55 8.60 8.39 1treA1 GLU 23 HA -0.11 0.07 0.49 -0.75 4.29 3.98 1treA1 GLU 23 HB2 -0.23 0.06 0.12 -0.04 2.09 2.00 1treA1 GLU 23 HB3 -0.11 -0.03 0.10 -0.04 1.99 1.90 1treA1 GLU 23 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.19 1treA1 GLU 23 HG3 -0.03 0.02 0.03 -0.04 2.34 2.33 1treA1 LEU 24 H -0.14 0.53 0.08 -0.55 8.37 8.30 1treA1 LEU 24 HA -0.13 -0.09 0.38 -0.75 4.35 3.76 1treA1 LEU 24 HB2 -0.31 -0.06 0.10 -0.04 1.64 1.34 1treA1 LEU 24 HB3 -0.17 0.11 0.09 -0.04 1.64 1.63 1treA1 LEU 24 HG -0.17 0.04 -0.23 -0.04 1.64 1.24 1treA1 LEU 24 HD13 -0.26 0.01 -0.10 -0.04 0.93 0.55 1treA1 LEU 24 HD23 -1.44 0.02 -0.08 -0.04 0.89 -0.65 1treA1 VAL 25 H -0.04 0.57 -0.32 -0.55 8.24 7.90 1treA1 VAL 25 HA 0.03 0.02 0.36 -0.75 4.13 3.79 1treA1 VAL 25 HB -0.04 0.11 0.11 -0.04 2.12 2.26 1treA1 VAL 25 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.77 1treA1 VAL 25 HG23 0.17 -0.02 -0.00 -0.04 0.95 1.05 1treA1 SER 26 H -0.19 0.42 -0.03 -0.55 8.46 8.12 1treA1 SER 26 HA -0.10 0.06 0.36 -0.75 4.49 4.06 1treA1 SER 26 HB2 -0.13 0.13 0.26 -0.04 3.95 4.17 1treA1 SER 26 HB3 -0.09 -0.09 0.05 -0.04 3.93 3.76 1treA1 ASN 27 H -0.08 0.74 -0.08 -0.55 8.53 8.56 1treA1 ASN 27 HA -0.02 -0.02 0.40 -0.75 4.76 4.36 1treA1 ASN 27 HB2 -0.06 0.10 0.11 -0.04 2.88 2.99 1treA1 ASN 27 HB3 -0.03 -0.14 0.05 -0.04 2.79 2.63 1treA1 ASN 27 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1treA1 ASN 27 HD22 -0.05 0.14 -0.04 -0.04 7.74 7.75 1treA1 LEU 28 H -0.02 0.65 -0.19 -0.55 8.37 8.27 1treA1 LEU 28 HA 0.06 -0.09 0.34 -0.75 4.35 3.91 1treA1 LEU 28 HB2 0.01 0.20 0.25 -0.04 1.64 2.06 1treA1 LEU 28 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 1treA1 LEU 28 HG 0.11 -0.01 -0.06 -0.04 1.64 1.65 1treA1 LEU 28 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1treA1 LEU 28 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1treA1 ARG 29 H -0.01 0.89 0.01 -0.55 8.46 8.80 1treA1 ARG 29 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 1treA1 ARG 29 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1treA1 ARG 29 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 1treA1 ARG 29 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1treA1 ARG 29 HG3 -0.02 0.08 -0.09 -0.04 1.67 1.60 1treA1 ARG 29 HD2 -0.03 0.32 -0.00 -0.04 3.22 3.47 1treA1 ARG 29 HD3 -0.05 -0.14 -0.07 -0.04 3.22 2.92 1treA1 LYS 30 H -0.01 0.60 -0.09 -0.55 8.42 8.36 1treA1 LYS 30 HA -0.00 0.04 0.46 -0.75 4.32 4.06 1treA1 LYS 30 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1treA1 LYS 30 HB3 -0.00 0.06 0.19 -0.04 1.79 2.00 1treA1 LYS 30 HG2 0.00 0.01 -0.39 -0.04 1.46 1.05 1treA1 LYS 30 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1treA1 LYS 30 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1treA1 LYS 30 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1treA1 LYS 30 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1treA1 LYS 30 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1treA1 GLU 31 H 0.02 0.61 0.08 -0.55 8.60 8.77 1treA1 GLU 31 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 1treA1 GLU 31 HB2 0.06 0.11 0.04 -0.04 2.09 2.26 1treA1 GLU 31 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 1treA1 GLU 31 HG2 0.01 0.11 0.08 -0.04 2.34 2.51 1treA1 GLU 31 HG3 0.03 -0.19 -0.20 -0.04 2.34 1.94 1treA1 LEU 32 H 0.03 0.50 -0.48 -0.55 8.37 7.88 1treA1 LEU 32 HA 0.03 0.08 0.87 -0.75 4.35 4.58 1treA1 LEU 32 HB2 0.06 0.12 0.00 -0.04 1.64 1.78 1treA1 LEU 32 HB3 0.07 -0.04 0.11 -0.04 1.64 1.74 1treA1 LEU 32 HG 0.11 0.05 -0.10 -0.04 1.64 1.66 1treA1 LEU 32 HD13 0.23 -0.03 -0.10 -0.04 0.93 0.99 1treA1 LEU 32 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 1treA1 ALA 33 H 0.01 0.40 -0.11 -0.55 8.40 8.16 1treA1 ALA 33 HA -0.01 0.05 0.47 -0.75 4.34 4.10 1treA1 ALA 33 HB3 -0.00 0.01 0.18 -0.04 1.41 1.56 1treA1 GLY 34 H 0.02 0.10 -0.28 -0.55 8.43 7.71 1treA1 GLY 34 HA2 0.02 0.23 0.83 -0.51 4.01 4.58 1treA1 GLY 34 HA3 0.01 -0.08 0.28 -0.51 4.01 3.72 1treA1 VAL 35 H 0.03 0.38 -0.32 -0.55 8.24 7.78 1treA1 VAL 35 HA 0.02 -0.01 0.69 -0.75 4.13 4.07 1treA1 VAL 35 HB 0.04 0.23 0.14 -0.04 2.12 2.49 1treA1 VAL 35 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.63 1treA1 VAL 35 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 1treA1 ALA 36 H 0.02 0.03 0.16 -0.55 8.40 8.07 1treA1 ALA 36 HA 0.06 0.36 1.10 -0.75 4.34 5.11 1treA1 ALA 36 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 1treA1 GLY 37 H 0.01 0.00 0.05 -0.55 8.43 7.95 1treA1 GLY 37 HA2 0.24 0.28 0.76 -0.51 4.01 4.78 1treA1 GLY 37 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 1treA1 CYS 38 H 0.01 0.20 -0.44 -0.55 8.50 7.72 1treA1 CYS 38 HA -0.41 0.31 0.69 -0.75 4.58 4.42 1treA1 CYS 38 HB2 -0.21 0.01 -0.15 -0.04 2.97 2.58 1treA1 CYS 38 HB3 -0.12 -0.08 -0.04 -0.04 2.97 2.68 1treA1 ALA 39 H -0.17 0.68 0.11 -0.55 8.40 8.48 1treA1 ALA 39 HA 0.07 0.19 0.96 -0.75 4.34 4.82 1treA1 ALA 39 HB3 0.13 0.02 0.12 -0.04 1.41 1.63 1treA1 VAL 40 H 0.03 0.34 0.22 -0.55 8.24 8.28 1treA1 VAL 40 HA 0.01 0.37 1.13 -0.75 4.13 4.88 1treA1 VAL 40 HB 0.09 0.03 0.00 -0.04 2.12 2.21 1treA1 VAL 40 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.97 1treA1 VAL 40 HG23 0.02 -0.00 -0.34 -0.04 0.95 0.58 1treA1 ALA 41 H 0.02 0.59 0.38 -0.55 8.40 8.84 1treA1 ALA 41 HA -0.03 0.28 0.75 -0.75 4.34 4.59 1treA1 ALA 41 HB3 -0.29 0.01 -0.13 -0.04 1.41 0.97 1treA1 ILE 42 H -0.06 0.78 0.32 -0.55 8.25 8.74 1treA1 ILE 42 HA -0.05 0.10 0.71 -0.75 4.18 4.18 1treA1 ILE 42 HB -0.06 -0.07 0.12 -0.04 1.89 1.84 1treA1 ILE 42 HG12 -0.38 -0.02 -0.23 -0.04 1.49 0.82 1treA1 ILE 42 HG13 -0.46 -0.08 -0.13 -0.04 1.21 0.50 1treA1 ILE 42 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1treA1 ILE 42 HD13 -0.04 0.05 -0.11 -0.04 0.88 0.73 1treA1 ALA 43 H -0.39 0.41 0.13 -0.55 8.40 8.01 1treA1 ALA 43 HA -0.27 0.34 0.84 -0.75 4.34 4.50 1treA1 ALA 43 HB3 -0.10 -0.04 -0.14 -0.04 1.41 1.08 1treA1 PRO 44 HA -0.53 0.16 0.63 -0.51 4.44 4.19 1treA1 PRO 44 HB2 -0.10 0.00 -0.15 -0.04 2.28 1.99 1treA1 PRO 44 HB3 -0.72 0.00 0.00 -0.04 2.02 1.26 1treA1 PRO 44 HG2 -0.25 -0.01 -0.12 -0.04 2.03 1.61 1treA1 PRO 44 HG3 -0.55 0.07 -0.12 -0.04 2.03 1.39 1treA1 PRO 44 HD2 -0.31 0.35 0.15 -0.04 3.68 3.83 1treA1 PRO 44 HD3 -0.66 0.11 -0.41 -0.04 3.65 2.65 1treA1 PRO 45 HA 0.01 0.06 0.48 -0.51 4.44 4.48 1treA1 PRO 45 HB2 0.13 -0.08 0.05 -0.04 2.28 2.34 1treA1 PRO 45 HB3 0.07 0.04 0.10 -0.04 2.02 2.18 1treA1 PRO 45 HG2 0.36 -0.05 -0.23 -0.04 2.03 2.07 1treA1 PRO 45 HG3 0.18 0.22 0.05 -0.04 2.03 2.45 1treA1 PRO 45 HD2 0.38 0.03 0.17 -0.04 3.68 4.22 1treA1 PRO 45 HD3 0.26 0.28 0.10 -0.04 3.65 4.25 1treA1 GLU 46 H -0.05 0.16 0.18 -0.55 8.60 8.33 1treA1 GLU 46 HA -0.07 0.16 0.46 -0.75 4.29 4.08 1treA1 GLU 46 HB2 -0.06 0.05 0.14 -0.04 2.09 2.18 1treA1 GLU 46 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 1treA1 GLU 46 HG2 -0.08 -0.01 -0.31 -0.04 2.34 1.89 1treA1 GLU 46 HG3 -0.06 0.02 -0.08 -0.04 2.34 2.18 1treA1 MET 47 H -0.20 0.04 -0.35 -0.55 8.47 7.41 1treA1 MET 47 HA -0.15 0.17 0.49 -0.75 4.52 4.27 1treA1 MET 47 HB2 -0.26 0.03 0.08 -0.04 2.15 1.96 1treA1 MET 47 HB3 -0.20 0.01 0.03 -0.04 2.03 1.82 1treA1 MET 47 HG2 -0.90 -0.02 -0.22 -0.04 2.63 1.45 1treA1 MET 47 HG3 -0.93 -0.00 -0.18 -0.04 2.56 1.41 1treA1 MET 47 HE3 -0.11 -0.03 -0.07 -0.04 2.10 1.85 1treA1 TYR 48 H -0.12 0.91 -0.33 -0.55 8.29 8.19 1treA1 TYR 48 HA -0.01 0.10 0.78 -0.75 4.56 4.68 1treA1 TYR 48 HB2 -0.06 0.16 0.02 -0.04 3.06 3.15 1treA1 TYR 48 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.91 1treA1 TYR 48 HD2 0.05 0.08 -0.06 -0.04 7.15 7.19 1treA1 TYR 48 HE2 0.06 0.05 -0.19 -0.04 6.85 6.72 1treA1 ILE 49 H -0.03 0.31 -0.11 -0.55 8.25 7.87 1treA1 ILE 49 HA -0.09 0.06 0.29 -0.75 4.18 3.70 1treA1 ILE 49 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 1treA1 ILE 49 HG12 -0.11 0.03 0.02 -0.04 1.49 1.39 1treA1 ILE 49 HG13 -0.07 -0.00 0.08 -0.04 1.21 1.18 1treA1 ILE 49 HG23 -0.06 0.04 -0.24 -0.04 0.93 0.64 1treA1 ILE 49 HD13 -0.07 -0.00 0.07 -0.04 0.88 0.84 1treA1 ASP 50 H -0.02 0.16 -0.10 -0.55 8.40 7.90 1treA1 ASP 50 HA -0.01 0.24 0.53 -0.75 4.63 4.64 1treA1 ASP 50 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 1treA1 ASP 50 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 1treA1 MET 51 H 0.05 0.14 -0.31 -0.55 8.47 7.80 1treA1 MET 51 HA 0.04 0.04 0.22 -0.75 4.52 4.08 1treA1 MET 51 HB2 0.11 -0.04 0.13 -0.04 2.15 2.31 1treA1 MET 51 HB3 0.13 0.17 0.20 -0.04 2.03 2.49 1treA1 MET 51 HG2 0.07 0.03 -0.31 -0.04 2.63 2.37 1treA1 MET 51 HG3 0.07 0.00 0.05 -0.04 2.56 2.64 1treA1 MET 51 HE3 0.08 -0.03 0.04 -0.04 2.10 2.16 1treA1 ALA 52 H 0.02 0.80 0.00 -0.55 8.40 8.68 1treA1 ALA 52 HA 0.00 -0.03 0.45 -0.75 4.34 4.01 1treA1 ALA 52 HB3 -0.10 -0.02 -0.00 -0.04 1.41 1.26 1treA1 LYS 53 H -0.01 0.47 -0.37 -0.55 8.42 7.96 1treA1 LYS 53 HA -0.02 0.07 0.58 -0.75 4.32 4.20 1treA1 LYS 53 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.83 1treA1 LYS 53 HB3 -0.01 0.05 0.28 -0.04 1.79 2.07 1treA1 LYS 53 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1treA1 LYS 53 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 1treA1 LYS 53 HD2 -0.00 -0.03 -0.14 -0.04 1.69 1.49 1treA1 LYS 53 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1treA1 LYS 53 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1treA1 LYS 53 HE3 -0.01 0.49 0.15 -0.04 2.99 3.58 1treA1 ARG 54 H 0.01 0.55 -0.06 -0.55 8.46 8.40 1treA1 ARG 54 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1treA1 ARG 54 HB2 0.02 0.16 0.30 -0.04 1.90 2.34 1treA1 ARG 54 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 1treA1 ARG 54 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1treA1 ARG 54 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1treA1 ARG 54 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1treA1 ARG 54 HD3 0.02 0.02 -0.12 -0.04 3.22 3.10 1treA1 GLU 55 H 0.01 0.46 0.02 -0.55 8.60 8.54 1treA1 GLU 55 HA 0.00 -0.00 0.40 -0.75 4.29 3.93 1treA1 GLU 55 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 1treA1 GLU 55 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1treA1 GLU 55 HG2 0.04 0.11 0.02 -0.04 2.34 2.47 1treA1 GLU 55 HG3 0.01 -0.10 -0.14 -0.04 2.34 2.08 1treA1 ALA 56 H -0.00 0.39 -0.57 -0.55 8.40 7.67 1treA1 ALA 56 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1treA1 ALA 56 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 1treA1 GLU 57 H 0.00 0.32 -0.38 -0.55 8.60 7.99 1treA1 GLU 57 HA 0.00 -0.02 0.33 -0.75 4.29 3.85 1treA1 GLU 57 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 1treA1 GLU 57 HB3 0.00 -0.09 0.06 -0.04 1.99 1.92 1treA1 GLU 57 HG2 0.00 0.24 0.15 -0.04 2.34 2.70 1treA1 GLU 57 HG3 0.01 -0.10 0.08 -0.04 2.34 2.28 1treA1 GLY 58 H -0.01 0.11 0.21 -0.55 8.43 8.20 1treA1 GLY 58 HA2 -0.03 -0.06 0.39 -0.51 4.01 3.80 1treA1 GLY 58 HA3 -0.03 0.11 0.72 -0.51 4.01 4.31 1treA1 SER 59 H -0.03 0.62 -0.01 -0.55 8.46 8.50 1treA1 SER 59 HA -0.17 0.21 0.97 -0.75 4.49 4.74 1treA1 SER 59 HB2 -0.03 -0.11 0.19 -0.04 3.95 3.96 1treA1 SER 59 HB3 -0.04 0.02 0.01 -0.04 3.93 3.89 1treA1 HIS 60 H -0.02 0.18 0.11 -0.55 8.41 8.13 1treA1 HIS 60 HA 0.02 0.26 1.03 -0.75 4.63 5.19 1treA1 HIS 60 HB2 0.03 0.04 0.13 -0.04 3.26 3.42 1treA1 HIS 60 HB3 0.03 -0.02 0.24 -0.04 3.20 3.41 1treA1 HIS 60 HD2 0.02 0.05 -0.03 -0.04 6.97 6.97 1treA1 HIS 60 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 1treA1 ILE 61 H 0.05 0.06 -0.24 -0.55 8.25 7.57 1treA1 ILE 61 HA 0.08 0.13 0.45 -0.75 4.18 4.08 1treA1 ILE 61 HB 0.03 0.02 0.10 -0.04 1.89 2.00 1treA1 ILE 61 HG12 0.10 0.00 -0.11 -0.04 1.49 1.44 1treA1 ILE 61 HG13 0.06 -0.06 -0.04 -0.04 1.21 1.12 1treA1 ILE 61 HG23 0.04 -0.01 -0.32 -0.04 0.93 0.59 1treA1 ILE 61 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 1treA1 MET 62 H 0.04 0.74 0.46 -0.55 8.47 9.16 1treA1 MET 62 HA 0.05 0.15 0.74 -0.75 4.52 4.71 1treA1 MET 62 HB2 0.02 -0.08 0.13 -0.04 2.15 2.18 1treA1 MET 62 HB3 0.14 -0.06 0.18 -0.04 2.03 2.25 1treA1 MET 62 HG2 0.08 -0.01 -0.16 -0.04 2.63 2.50 1treA1 MET 62 HG3 0.05 0.33 0.29 -0.04 2.56 3.19 1treA1 MET 62 HE3 0.04 -0.03 0.00 -0.04 2.10 2.07 1treA1 LEU 63 H 0.07 0.21 0.24 -0.55 8.37 8.34 1treA1 LEU 63 HA -0.04 0.29 1.42 -0.75 4.35 5.27 1treA1 LEU 63 HB2 -0.01 0.10 0.07 -0.04 1.64 1.77 1treA1 LEU 63 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 1treA1 LEU 63 HG -0.09 0.06 -0.01 -0.04 1.64 1.55 1treA1 LEU 63 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.64 1treA1 LEU 63 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1treA1 GLY 64 H -0.09 0.35 0.47 -0.55 8.43 8.62 1treA1 GLY 64 HA2 0.05 0.19 1.02 -0.51 4.01 4.77 1treA1 GLY 64 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 1treA1 ALA 65 H -0.01 0.60 0.39 -0.55 8.40 8.84 1treA1 ALA 65 HA -0.07 0.11 0.39 -0.75 4.34 4.02 1treA1 ALA 65 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1treA1 GLN 66 H -0.05 0.18 0.11 -0.55 8.47 8.16 1treA1 GLN 66 HA -0.03 0.06 0.50 -0.75 4.36 4.13 1treA1 GLN 66 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 1treA1 GLN 66 HB3 -0.05 -0.02 -0.03 -0.04 2.02 1.88 1treA1 GLN 66 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 1treA1 GLN 66 HG3 -0.05 0.06 -0.10 -0.04 2.39 2.26 1treA1 GLN 66 HE21 0.06 0.43 -0.11 -0.04 6.97 7.31 1treA1 GLN 66 HE22 -0.03 0.19 -0.29 -0.04 7.69 7.52 1treA1 ASN 67 H -0.03 0.20 -0.19 -0.55 8.53 7.97 1treA1 ASN 67 HA -0.01 0.37 0.37 -0.75 4.76 4.74 1treA1 ASN 67 HB2 -0.01 0.17 0.27 -0.04 2.88 3.27 1treA1 ASN 67 HB3 -0.04 -0.14 -0.25 -0.04 2.79 2.32 1treA1 ASN 67 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.90 1treA1 ASN 67 HD22 -0.06 -0.08 -0.13 -0.04 7.74 7.44 1treA1 VAL 68 H -0.02 0.21 0.12 -0.55 8.24 8.00 1treA1 VAL 68 HA -0.04 0.14 0.49 -0.75 4.13 3.97 1treA1 VAL 68 HB -0.04 0.15 -0.32 -0.04 2.12 1.88 1treA1 VAL 68 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 1treA1 VAL 68 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1treA1 ASN 69 H -0.05 0.54 0.23 -0.55 8.53 8.71 1treA1 ASN 69 HA -0.04 0.20 0.93 -0.75 4.76 5.10 1treA1 ASN 69 HB2 -0.08 0.06 0.07 -0.04 2.88 2.89 1treA1 ASN 69 HB3 -0.08 -0.15 0.18 -0.04 2.79 2.69 1treA1 ASN 69 HD21 -0.03 0.05 -0.07 -0.04 7.03 6.94 1treA1 ASN 69 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1treA1 LEU 70 H -0.10 0.08 0.16 -0.55 8.37 7.97 1treA1 LEU 70 HA -0.07 0.26 0.39 -0.75 4.35 4.18 1treA1 LEU 70 HB2 -0.09 -0.01 0.00 -0.04 1.64 1.50 1treA1 LEU 70 HB3 -0.06 0.06 0.07 -0.04 1.64 1.67 1treA1 LEU 70 HG -0.04 -0.11 -0.00 -0.04 1.64 1.45 1treA1 LEU 70 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1treA1 LEU 70 HD23 -0.01 0.04 -0.20 -0.04 0.89 0.67 1treA1 ASN 71 H -0.24 -0.03 -0.04 -0.55 8.53 7.68 1treA1 ASN 71 HA -0.19 0.30 1.07 -0.75 4.76 5.18 1treA1 ASN 71 HB2 -0.71 -0.02 -0.07 -0.04 2.88 2.03 1treA1 ASN 71 HB3 -0.45 0.08 0.09 -0.04 2.79 2.47 1treA1 ASN 71 HD21 -0.29 0.02 -0.09 -0.04 7.03 6.63 1treA1 ASN 71 HD22 -0.25 0.09 -0.09 -0.04 7.74 7.44 1treA1 LEU 72 H -0.08 0.17 0.20 -0.55 8.37 8.11 1treA1 LEU 72 HA -0.04 -0.02 0.79 -0.75 4.35 4.32 1treA1 LEU 72 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 1treA1 LEU 72 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 1treA1 LEU 72 HG -0.04 0.05 0.06 -0.04 1.64 1.67 1treA1 LEU 72 HD13 -0.02 0.02 0.00 -0.04 0.93 0.90 1treA1 LEU 72 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1treA1 SER 73 H 0.02 0.25 0.14 -0.55 8.46 8.32 1treA1 SER 73 HA 0.06 0.15 0.41 -0.75 4.49 4.36 1treA1 SER 73 HB2 0.05 -0.12 0.13 -0.04 3.95 3.97 1treA1 SER 73 HB3 0.03 0.15 0.02 -0.04 3.93 4.09 1treA1 GLY 74 H 0.10 0.16 0.10 -0.55 8.43 8.25 1treA1 GLY 74 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 1treA1 GLY 74 HA3 0.21 0.14 0.77 -0.51 4.01 4.62 1treA1 ALA 75 H -0.46 0.22 0.12 -0.55 8.40 7.72 1treA1 ALA 75 HA -0.17 0.08 0.30 -0.75 4.34 3.79 1treA1 ALA 75 HB3 -0.29 0.02 0.11 -0.04 1.41 1.21 1treA1 PHE 76 H 0.04 0.42 0.09 -0.55 8.34 8.34 1treA1 PHE 76 HA -0.00 0.21 0.78 -0.75 4.62 4.86 1treA1 PHE 76 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.02 1treA1 PHE 76 HB3 -0.00 0.02 -0.05 -0.04 3.06 2.99 1treA1 PHE 76 HD2 -0.00 0.06 -0.48 -0.04 7.28 6.82 1treA1 PHE 76 HE2 -0.00 0.13 -0.01 -0.04 7.38 7.47 1treA1 PHE 76 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 1treA1 THR 77 H 0.01 0.16 0.01 -0.55 8.28 7.92 1treA1 THR 77 HA 0.04 0.01 0.43 -0.75 4.39 4.11 1treA1 THR 77 HB 0.02 0.02 0.12 -0.04 4.32 4.44 1treA1 THR 77 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1treA1 GLY 78 H 0.03 0.11 0.22 -0.55 8.43 8.25 1treA1 GLY 78 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1treA1 GLY 78 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 1treA1 GLU 79 H 0.06 0.38 -0.02 -0.55 8.60 8.47 1treA1 GLU 79 HA -0.00 0.13 0.46 -0.75 4.29 4.13 1treA1 GLU 79 HB2 0.05 0.13 -0.01 -0.04 2.09 2.22 1treA1 GLU 79 HB3 -0.05 -0.16 0.04 -0.04 1.99 1.78 1treA1 GLU 79 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1treA1 GLU 79 HG3 0.11 0.12 -0.21 -0.04 2.34 2.31 1treA1 THR 80 H -0.04 0.11 0.08 -0.55 8.28 7.88 1treA1 THR 80 HA -0.02 0.26 1.08 -0.75 4.39 4.96 1treA1 THR 80 HB -0.04 -0.12 -0.04 -0.04 4.32 4.08 1treA1 THR 80 HG23 -0.04 0.02 -0.26 -0.04 1.22 0.90 1treA1 SER 81 H -0.03 0.17 0.14 -0.55 8.46 8.19 1treA1 SER 81 HA -0.05 0.40 0.77 -0.75 4.49 4.86 1treA1 SER 81 HB2 -0.04 0.15 -0.19 -0.04 3.95 3.84 1treA1 SER 81 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.92 1treA1 ALA 82 H -0.05 0.34 0.19 -0.55 8.40 8.34 1treA1 ALA 82 HA -0.05 0.09 0.44 -0.75 4.34 4.08 1treA1 ALA 82 HB3 -0.05 0.06 -0.00 -0.04 1.41 1.38 1treA1 ALA 83 H -0.03 0.05 -0.20 -0.55 8.40 7.67 1treA1 ALA 83 HA -0.03 0.23 0.57 -0.75 4.34 4.36 1treA1 ALA 83 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 1treA1 MET 84 H -0.02 0.05 -0.23 -0.55 8.47 7.72 1treA1 MET 84 HA -0.02 0.12 0.49 -0.75 4.52 4.35 1treA1 MET 84 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.21 1treA1 MET 84 HB3 -0.02 0.02 0.07 -0.04 2.03 2.06 1treA1 MET 84 HG2 -0.01 0.05 -0.01 -0.04 2.63 2.62 1treA1 MET 84 HG3 -0.01 -0.04 0.02 -0.04 2.56 2.49 1treA1 MET 84 HE3 0.01 0.03 0.02 -0.04 2.10 2.11 1treA1 LEU 85 H -0.03 0.58 -0.14 -0.55 8.37 8.23 1treA1 LEU 85 HA -0.03 -0.04 0.28 -0.75 4.35 3.81 1treA1 LEU 85 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 1treA1 LEU 85 HB3 -0.04 0.00 -0.09 -0.04 1.64 1.47 1treA1 LEU 85 HG -0.04 0.13 -0.04 -0.04 1.64 1.65 1treA1 LEU 85 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1treA1 LEU 85 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1treA1 LYS 86 H -0.04 0.41 -0.33 -0.55 8.42 7.91 1treA1 LYS 86 HA -0.04 0.19 0.30 -0.75 4.32 4.02 1treA1 LYS 86 HB2 -0.04 0.08 0.15 -0.04 1.87 2.01 1treA1 LYS 86 HB3 -0.03 -0.02 0.16 -0.04 1.79 1.86 1treA1 LYS 86 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1treA1 LYS 86 HG3 -0.05 0.11 0.00 -0.04 1.46 1.49 1treA1 LYS 86 HD2 -0.03 -0.10 0.02 -0.04 1.69 1.54 1treA1 LYS 86 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1treA1 LYS 86 HE2 -0.04 0.39 0.15 -0.04 2.99 3.45 1treA1 LYS 86 HE3 -0.03 -0.15 0.07 -0.04 2.99 2.85 1treA1 ASP 87 H -0.02 0.57 -0.11 -0.55 8.40 8.28 1treA1 ASP 87 HA -0.02 -0.00 0.34 -0.75 4.63 4.20 1treA1 ASP 87 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 1treA1 ASP 87 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 1treA1 ILE 88 H -0.02 0.51 -0.27 -0.55 8.25 7.92 1treA1 ILE 88 HA -0.01 0.05 0.65 -0.75 4.18 4.11 1treA1 ILE 88 HB -0.02 0.01 0.07 -0.04 1.89 1.91 1treA1 ILE 88 HG12 -0.03 -0.12 0.02 -0.04 1.49 1.32 1treA1 ILE 88 HG13 -0.02 0.02 0.16 -0.04 1.21 1.33 1treA1 ILE 88 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.80 1treA1 ILE 88 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1treA1 GLY 89 H -0.02 0.44 -0.46 -0.55 8.43 7.85 1treA1 GLY 89 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 1treA1 GLY 89 HA3 -0.01 0.06 0.54 -0.51 4.01 4.09 1treA1 ALA 90 H -0.03 0.37 -0.04 -0.55 8.40 8.16 1treA1 ALA 90 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1treA1 ALA 90 HB3 -0.03 -0.05 -0.22 -0.04 1.41 1.07 1treA1 GLN 91 H 0.07 0.58 0.18 -0.55 8.47 8.75 1treA1 GLN 91 HA -0.10 0.30 1.06 -0.75 4.36 4.87 1treA1 GLN 91 HB2 -0.03 0.06 0.08 -0.04 2.15 2.21 1treA1 GLN 91 HB3 0.12 -0.03 0.21 -0.04 2.02 2.28 1treA1 GLN 91 HG2 -0.30 0.00 0.01 -0.04 2.40 2.08 1treA1 GLN 91 HG3 -0.86 -0.06 -0.23 -0.04 2.39 1.20 1treA1 GLN 91 HE21 -0.17 0.33 0.13 -0.04 6.97 7.22 1treA1 GLN 91 HE22 -0.33 -0.01 0.01 -0.04 7.69 7.32 1treA1 TYR 92 H 0.34 0.38 0.32 -0.55 8.29 8.78 1treA1 TYR 92 HA -0.04 0.37 0.73 -0.75 4.56 4.87 1treA1 TYR 92 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.99 1treA1 TYR 92 HB3 -0.00 -0.02 -0.15 -0.04 2.98 2.76 1treA1 TYR 92 HD2 -0.00 0.06 -0.03 -0.04 7.15 7.13 1treA1 TYR 92 HE2 0.01 0.04 -0.08 -0.04 6.85 6.79 1treA1 ILE 93 H -0.00 0.59 0.19 -0.55 8.25 8.47 1treA1 ILE 93 HA 0.01 0.15 0.99 -0.75 4.18 4.58 1treA1 ILE 93 HB -0.05 -0.01 -0.18 -0.04 1.89 1.61 1treA1 ILE 93 HG12 -0.08 0.20 -0.35 -0.04 1.49 1.22 1treA1 ILE 93 HG13 -0.06 -0.04 -0.26 -0.04 1.21 0.81 1treA1 ILE 93 HG23 -0.03 -0.01 -0.38 -0.04 0.93 0.47 1treA1 ILE 93 HD13 -0.03 0.02 -0.58 -0.04 0.88 0.25 1treA1 ILE 94 H 0.01 0.73 0.21 -0.55 8.25 8.65 1treA1 ILE 94 HA 0.06 0.22 0.62 -0.75 4.18 4.32 1treA1 ILE 94 HB 0.02 0.05 0.11 -0.04 1.89 2.03 1treA1 ILE 94 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 1treA1 ILE 94 HG13 0.02 0.24 0.03 -0.04 1.21 1.46 1treA1 ILE 94 HG23 0.11 -0.04 -0.09 -0.04 0.93 0.87 1treA1 ILE 94 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 1treA1 ILE 95 H 0.06 0.81 0.36 -0.55 8.25 8.93 1treA1 ILE 95 HA 0.05 0.03 0.59 -0.75 4.18 4.10 1treA1 ILE 95 HB 0.07 -0.07 -0.00 -0.04 1.89 1.85 1treA1 ILE 95 HG12 0.05 0.15 -0.13 -0.04 1.49 1.52 1treA1 ILE 95 HG13 0.12 -0.09 -0.08 -0.04 1.21 1.12 1treA1 ILE 95 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 1treA1 ILE 95 HD13 0.09 0.03 -0.18 -0.04 0.88 0.78 1treA1 GLY 96 H 0.07 0.12 0.09 -0.55 8.43 8.16 1treA1 GLY 96 HA2 0.06 -0.03 0.27 -0.51 4.01 3.80 1treA1 GLY 96 HA3 0.06 0.17 0.39 -0.51 4.01 4.12 1treA1 HIS 97 H 0.15 0.06 -0.06 -0.55 8.41 8.01 1treA1 HIS 97 HA -0.01 0.18 0.48 -0.75 4.63 4.53 1treA1 HIS 97 HB2 0.01 0.16 -0.03 -0.04 3.26 3.37 1treA1 HIS 97 HB3 0.01 -0.06 0.01 -0.04 3.20 3.11 1treA1 HIS 97 HD2 0.00 0.12 -0.04 -0.04 6.97 7.00 1treA1 HIS 97 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1treA1 SER 98 H -0.77 0.23 0.10 -0.55 8.46 7.48 1treA1 SER 98 HA -0.13 0.14 0.28 -0.75 4.49 4.02 1treA1 SER 98 HB2 -0.17 -0.00 0.00 -0.04 3.95 3.73 1treA1 SER 98 HB3 -0.24 0.09 0.04 -0.04 3.93 3.78 1treA1 GLU 99 H 0.20 0.13 -0.24 -0.55 8.60 8.15 1treA1 GLU 99 HA -0.40 0.07 0.30 -0.75 4.29 3.51 1treA1 GLU 99 HB2 0.18 0.05 -0.01 -0.04 2.09 2.27 1treA1 GLU 99 HB3 -0.05 0.05 0.12 -0.04 1.99 2.08 1treA1 GLU 99 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 1treA1 GLU 99 HG3 0.23 -0.11 0.03 -0.04 2.34 2.45 1treA1 ARG 100 H 0.08 0.63 -0.63 -0.55 8.46 7.99 1treA1 ARG 100 HA 0.25 0.14 0.65 -0.75 4.34 4.63 1treA1 ARG 100 HB2 0.10 0.01 0.02 -0.04 1.90 1.99 1treA1 ARG 100 HB3 0.09 0.03 -0.13 -0.04 1.80 1.74 1treA1 ARG 100 HG2 0.10 0.01 -0.17 -0.04 1.67 1.56 1treA1 ARG 100 HG3 0.07 0.00 -0.06 -0.04 1.67 1.64 1treA1 ARG 100 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1treA1 ARG 100 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1treA1 ARG 101 H 0.03 0.33 -0.02 -0.55 8.46 8.24 1treA1 ARG 101 HA 0.03 0.38 0.58 -0.75 4.34 4.58 1treA1 ARG 101 HB2 -0.03 -0.01 0.19 -0.04 1.90 2.00 1treA1 ARG 101 HB3 -0.00 0.03 0.10 -0.04 1.80 1.88 1treA1 ARG 101 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.55 1treA1 ARG 101 HG3 0.02 0.16 -0.18 -0.04 1.67 1.62 1treA1 ARG 101 HD2 0.01 0.47 -0.18 -0.04 3.22 3.48 1treA1 ARG 101 HD3 -0.03 -0.13 -0.20 -0.04 3.22 2.82 1treA1 THR 102 H -0.09 0.71 0.07 -0.55 8.28 8.43 1treA1 THR 102 HA -0.04 0.06 0.18 -0.75 4.39 3.83 1treA1 THR 102 HB -0.13 0.01 -0.04 -0.04 4.32 4.12 1treA1 THR 102 HG23 -0.08 -0.01 0.00 -0.04 1.22 1.09 1treA1 TYR 103 H -0.30 0.33 -0.10 -0.55 8.29 7.67 1treA1 TYR 103 HA -0.09 0.14 0.67 -0.75 4.56 4.52 1treA1 TYR 103 HB2 -0.17 0.02 0.07 -0.04 3.06 2.94 1treA1 TYR 103 HB3 -0.24 -0.01 0.09 -0.04 2.98 2.78 1treA1 TYR 103 HD2 0.05 0.03 -0.00 -0.04 7.15 7.19 1treA1 TYR 103 HE2 0.04 -0.03 0.00 -0.04 6.85 6.82 1treA1 HIS 104 H 0.19 0.16 0.00 -0.55 8.41 8.22 1treA1 HIS 104 HA 0.07 0.21 0.91 -0.75 4.63 5.07 1treA1 HIS 104 HB2 0.06 -0.03 0.13 -0.04 3.26 3.38 1treA1 HIS 104 HB3 0.05 -0.02 0.14 -0.04 3.20 3.33 1treA1 HIS 104 HD2 0.05 0.02 -0.02 -0.04 6.97 6.97 1treA1 HIS 104 HE1 0.14 -0.03 -0.05 -0.04 7.75 7.76 1treA1 LYS 105 H 0.04 0.10 -0.76 -0.55 8.42 7.24 1treA1 LYS 105 HA 0.03 0.24 0.39 -0.75 4.32 4.22 1treA1 LYS 105 HB2 0.04 0.03 -0.32 -0.04 1.87 1.58 1treA1 LYS 105 HB3 0.03 -0.10 0.31 -0.04 1.79 1.98 1treA1 LYS 105 HG2 0.02 -0.09 0.05 -0.04 1.46 1.40 1treA1 LYS 105 HG3 0.02 0.10 0.04 -0.04 1.46 1.58 1treA1 LYS 105 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 1treA1 LYS 105 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1treA1 LYS 105 HE2 0.03 0.05 -0.04 -0.04 2.99 2.98 1treA1 LYS 105 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 1treA1 GLU 106 H 0.07 0.44 0.10 -0.55 8.60 8.66 1treA1 GLU 106 HA 0.05 0.11 0.75 -0.75 4.29 4.45 1treA1 GLU 106 HB2 0.05 -0.15 -0.22 -0.04 2.09 1.73 1treA1 GLU 106 HB3 0.05 -0.07 -0.03 -0.04 1.99 1.89 1treA1 GLU 106 HG2 0.09 0.17 -0.10 -0.04 2.34 2.46 1treA1 GLU 106 HG3 0.10 -0.04 -0.29 -0.04 2.34 2.07 1treA1 SER 107 H 0.03 0.09 0.17 -0.55 8.46 8.20 1treA1 SER 107 HA 0.02 0.25 0.79 -0.75 4.49 4.80 1treA1 SER 107 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1treA1 SER 107 HB3 0.02 0.20 0.03 -0.04 3.93 4.14 1treA1 ASP 108 H 0.02 0.21 0.15 -0.55 8.40 8.24 1treA1 ASP 108 HA 0.03 0.09 0.21 -0.75 4.63 4.20 1treA1 ASP 108 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 1treA1 ASP 108 HB3 0.02 0.08 0.10 -0.04 2.70 2.86 1treA1 GLU 109 H 0.02 0.06 -0.17 -0.55 8.60 7.96 1treA1 GLU 109 HA 0.01 0.17 0.38 -0.75 4.29 4.09 1treA1 GLU 109 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1treA1 GLU 109 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1treA1 GLU 109 HG2 0.01 0.04 0.00 -0.04 2.34 2.34 1treA1 GLU 109 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 1treA1 LEU 110 H 0.02 0.06 -0.17 -0.55 8.37 7.73 1treA1 LEU 110 HA 0.01 0.09 0.51 -0.75 4.35 4.22 1treA1 LEU 110 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 1treA1 LEU 110 HB3 0.03 -0.02 0.21 -0.04 1.64 1.82 1treA1 LEU 110 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 1treA1 LEU 110 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1treA1 LEU 110 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 1treA1 ILE 111 H 0.03 0.51 -0.07 -0.55 8.25 8.17 1treA1 ILE 111 HA 0.05 -0.04 0.31 -0.75 4.18 3.75 1treA1 ILE 111 HB 0.05 0.06 0.06 -0.04 1.89 2.02 1treA1 ILE 111 HG12 0.05 -0.10 -0.03 -0.04 1.49 1.37 1treA1 ILE 111 HG13 0.04 0.26 -0.02 -0.04 1.21 1.44 1treA1 ILE 111 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 1treA1 ILE 111 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.72 1treA1 ALA 112 H 0.02 0.62 -0.10 -0.55 8.40 8.39 1treA1 ALA 112 HA -0.02 0.00 0.19 -0.75 4.34 3.76 1treA1 ALA 112 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 1treA1 LYS 113 H 0.02 0.40 -0.34 -0.55 8.42 7.94 1treA1 LYS 113 HA 0.02 0.01 0.32 -0.75 4.32 3.91 1treA1 LYS 113 HB2 0.01 0.14 0.28 -0.04 1.87 2.26 1treA1 LYS 113 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 1treA1 LYS 113 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 1treA1 LYS 113 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 1treA1 LYS 113 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 1treA1 LYS 113 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1treA1 LYS 113 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1treA1 LYS 113 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.87 1treA1 LYS 114 H 0.04 0.83 -0.02 -0.55 8.42 8.72 1treA1 LYS 114 HA 0.01 -0.03 0.27 -0.75 4.32 3.81 1treA1 LYS 114 HB2 0.05 0.13 0.11 -0.04 1.87 2.12 1treA1 LYS 114 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.66 1treA1 LYS 114 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.21 1treA1 LYS 114 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.30 1treA1 LYS 114 HD2 0.03 -0.07 -0.08 -0.04 1.69 1.53 1treA1 LYS 114 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1treA1 LYS 114 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 1treA1 LYS 114 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.81 1treA1 PHE 115 H 0.17 0.61 -0.24 -0.55 8.34 8.33 1treA1 PHE 115 HA -0.05 -0.03 0.19 -0.75 4.62 3.98 1treA1 PHE 115 HB2 -0.03 -0.09 -0.02 -0.04 3.15 2.96 1treA1 PHE 115 HB3 -0.05 0.21 0.14 -0.04 3.06 3.32 1treA1 PHE 115 HD2 -0.09 -0.03 -0.26 -0.04 7.28 6.86 1treA1 PHE 115 HE2 -0.25 0.03 -0.08 -0.04 7.38 7.03 1treA1 PHE 115 HZ -0.77 0.14 -0.39 -0.04 7.32 6.26 1treA1 ALA 116 H 0.13 0.41 -0.37 -0.55 8.40 8.03 1treA1 ALA 116 HA 0.18 0.04 0.08 -0.75 4.34 3.88 1treA1 ALA 116 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 1treA1 VAL 117 H 0.02 0.55 0.09 -0.55 8.24 8.34 1treA1 VAL 117 HA -0.02 -0.04 0.42 -0.75 4.13 3.73 1treA1 VAL 117 HB -0.01 0.14 0.18 -0.04 2.12 2.38 1treA1 VAL 117 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.77 1treA1 VAL 117 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 1treA1 LEU 118 H -0.05 0.59 -0.31 -0.55 8.37 8.06 1treA1 LEU 118 HA -0.09 -0.09 0.32 -0.75 4.35 3.73 1treA1 LEU 118 HB2 -0.23 0.27 0.09 -0.04 1.64 1.74 1treA1 LEU 118 HB3 -0.21 0.09 -0.16 -0.04 1.64 1.31 1treA1 LEU 118 HG -0.08 0.15 -0.11 -0.04 1.64 1.57 1treA1 LEU 118 HD13 -0.13 -0.03 -0.24 -0.04 0.93 0.48 1treA1 LEU 118 HD23 -0.08 -0.04 -0.14 -0.04 0.89 0.59 1treA1 LYS 119 H -0.08 0.49 -0.17 -0.55 8.42 8.11 1treA1 LYS 119 HA -0.12 0.15 0.56 -0.75 4.32 4.16 1treA1 LYS 119 HB2 -0.00 0.02 0.16 -0.04 1.87 2.01 1treA1 LYS 119 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.78 1treA1 LYS 119 HG2 -0.28 0.06 0.13 -0.04 1.46 1.33 1treA1 LYS 119 HG3 0.10 -0.09 0.04 -0.04 1.46 1.46 1treA1 LYS 119 HD2 -0.22 0.03 0.04 -0.04 1.69 1.50 1treA1 LYS 119 HD3 -0.53 -0.04 0.05 -0.04 1.68 1.12 1treA1 LYS 119 HE2 0.09 0.20 0.20 -0.04 2.99 3.44 1treA1 LYS 119 HE3 -0.00 -0.15 0.06 -0.04 2.99 2.86 1treA1 GLU 120 H -0.03 0.40 -0.01 -0.55 8.60 8.41 1treA1 GLU 120 HA -0.02 0.01 0.31 -0.75 4.29 3.83 1treA1 GLU 120 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.08 1treA1 GLU 120 HB3 -0.02 0.02 0.16 -0.04 1.99 2.10 1treA1 GLU 120 HG2 -0.03 0.20 -0.49 -0.04 2.34 1.98 1treA1 GLU 120 HG3 -0.02 -0.07 -0.15 -0.04 2.34 2.06 1treA1 GLN 121 H -0.05 0.24 -0.71 -0.55 8.47 7.39 1treA1 GLN 121 HA -0.04 0.04 0.35 -0.75 4.36 3.96 1treA1 GLN 121 HB2 -0.06 0.11 -0.01 -0.04 2.15 2.15 1treA1 GLN 121 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.84 1treA1 GLN 121 HG2 -0.04 0.01 -0.10 -0.04 2.40 2.24 1treA1 GLN 121 HG3 -0.04 -0.18 -0.13 -0.04 2.39 2.01 1treA1 GLN 121 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.85 1treA1 GLN 121 HE22 -0.03 0.07 -0.06 -0.04 7.69 7.63 1treA1 GLY 122 H -0.07 0.31 -0.02 -0.55 8.43 8.10 1treA1 GLY 122 HA2 -0.07 0.01 0.28 -0.51 4.01 3.72 1treA1 GLY 122 HA3 -0.06 0.08 0.43 -0.51 4.01 3.95 1treA1 LEU 123 H -0.11 0.51 0.08 -0.55 8.37 8.31 1treA1 LEU 123 HA -0.15 0.22 1.04 -0.75 4.35 4.71 1treA1 LEU 123 HB2 -0.12 -0.14 -0.05 -0.04 1.64 1.29 1treA1 LEU 123 HB3 -0.13 0.17 -0.01 -0.04 1.64 1.62 1treA1 LEU 123 HG -0.08 0.01 -0.30 -0.04 1.64 1.23 1treA1 LEU 123 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 1treA1 LEU 123 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 1treA1 THR 124 H -0.30 0.31 0.15 -0.55 8.28 7.90 1treA1 THR 124 HA -0.23 0.24 0.74 -0.75 4.39 4.38 1treA1 THR 124 HB -0.71 -0.14 0.03 -0.04 4.32 3.45 1treA1 THR 124 HG23 -0.12 0.02 -0.18 -0.04 1.22 0.90 1treA1 PRO 125 HA -0.16 0.02 0.40 -0.51 4.44 4.19 1treA1 PRO 125 HB2 -0.53 -0.06 -0.16 -0.04 2.28 1.49 1treA1 PRO 125 HB3 -0.48 -0.05 -0.03 -0.04 2.02 1.42 1treA1 PRO 125 HG2 -1.34 0.04 0.06 -0.04 2.03 0.74 1treA1 PRO 125 HG3 -0.87 0.08 0.04 -0.04 2.03 1.25 1treA1 PRO 125 HD2 -0.32 0.10 0.21 -0.04 3.68 3.63 1treA1 PRO 125 HD3 -0.33 0.68 0.30 -0.04 3.65 4.26 1treA1 VAL 126 H -0.01 0.64 0.19 -0.55 8.24 8.51 1treA1 VAL 126 HA 0.09 0.35 0.91 -0.75 4.13 4.73 1treA1 VAL 126 HB 0.08 -0.11 -0.16 -0.04 2.12 1.90 1treA1 VAL 126 HG13 0.10 -0.03 -0.29 -0.04 0.97 0.72 1treA1 VAL 126 HG23 0.17 0.01 -0.28 -0.04 0.95 0.80 1treA1 LEU 127 H 0.16 0.88 0.27 -0.55 8.37 9.13 1treA1 LEU 127 HA 0.15 0.12 0.73 -0.75 4.35 4.60 1treA1 LEU 127 HB2 0.38 0.09 0.00 -0.04 1.64 2.07 1treA1 LEU 127 HB3 0.29 -0.08 0.08 -0.04 1.64 1.88 1treA1 LEU 127 HG 0.37 -0.02 -0.10 -0.04 1.64 1.85 1treA1 LEU 127 HD13 0.28 -0.00 -0.13 -0.04 0.93 1.03 1treA1 LEU 127 HD23 0.14 -0.00 -0.17 -0.04 0.89 0.81 1treA1 CYS 128 H 0.09 0.67 0.34 -0.55 8.50 9.06 1treA1 CYS 128 HA 0.05 0.24 0.93 -0.75 4.58 5.04 1treA1 CYS 128 HB2 0.01 0.23 -0.30 -0.04 2.97 2.86 1treA1 CYS 128 HB3 -0.08 -0.12 0.01 -0.04 2.97 2.75 1treA1 ILE 129 H 0.04 0.78 0.47 -0.55 8.25 9.00 1treA1 ILE 129 HA 0.04 0.25 1.05 -0.75 4.18 4.76 1treA1 ILE 129 HB 0.09 -0.16 0.12 -0.04 1.89 1.90 1treA1 ILE 129 HG12 0.16 0.09 -0.18 -0.04 1.49 1.52 1treA1 ILE 129 HG13 0.29 -0.12 -0.45 -0.04 1.21 0.90 1treA1 ILE 129 HG23 0.08 0.04 -0.33 -0.04 0.93 0.68 1treA1 ILE 129 HD13 0.07 0.01 -0.12 -0.04 0.88 0.79 1treA1 GLY 130 H 0.10 0.19 0.17 -0.55 8.43 8.34 1treA1 GLY 130 HA2 0.44 -0.03 0.41 -0.51 4.01 4.32 1treA1 GLY 130 HA3 -0.04 0.48 0.72 -0.51 4.01 4.66 1treA1 GLU 131 H 0.34 0.14 0.23 -0.55 8.60 8.76 1treA1 GLU 131 HA 0.10 0.27 0.94 -0.75 4.29 4.85 1treA1 GLU 131 HB2 0.07 -0.01 -0.01 -0.04 2.09 2.10 1treA1 GLU 131 HB3 0.14 0.07 -0.05 -0.04 1.99 2.11 1treA1 GLU 131 HG2 0.33 -0.01 -0.43 -0.04 2.34 2.18 1treA1 GLU 131 HG3 0.00 -0.03 -0.18 -0.04 2.34 2.10 1treA1 THR 132 H 0.09 0.16 0.15 -0.55 8.28 8.13 1treA1 THR 132 HA 0.14 0.18 0.56 -0.75 4.39 4.51 1treA1 THR 132 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1treA1 THR 132 HG23 0.03 0.07 0.03 -0.04 1.22 1.31 1treA1 GLU 133 H 0.13 0.26 0.14 -0.55 8.60 8.59 1treA1 GLU 133 HA 0.24 0.11 0.40 -0.75 4.29 4.29 1treA1 GLU 133 HB2 0.18 0.12 0.20 -0.04 2.09 2.55 1treA1 GLU 133 HB3 0.10 -0.01 0.20 -0.04 1.99 2.24 1treA1 GLU 133 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 1treA1 GLU 133 HG3 0.07 -0.03 -0.10 -0.04 2.34 2.24 1treA1 ALA 134 H 0.05 0.09 -0.02 -0.55 8.40 7.98 1treA1 ALA 134 HA 0.01 0.15 0.31 -0.75 4.34 4.05 1treA1 ALA 134 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1treA1 GLU 135 H 0.02 -0.06 -0.37 -0.55 8.60 7.64 1treA1 GLU 135 HA -0.02 0.14 0.33 -0.75 4.29 3.98 1treA1 GLU 135 HB2 0.04 -0.14 0.10 -0.04 2.09 2.04 1treA1 GLU 135 HB3 -0.01 0.01 -0.18 -0.04 1.99 1.77 1treA1 GLU 135 HG2 0.00 0.10 -0.01 -0.04 2.34 2.39 1treA1 GLU 135 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1treA1 ASN 136 H -0.04 0.86 -0.03 -0.55 8.53 8.77 1treA1 ASN 136 HA -0.24 -0.09 0.42 -0.75 4.76 4.09 1treA1 ASN 136 HB2 -0.66 -0.11 -0.02 -0.04 2.88 2.05 1treA1 ASN 136 HB3 -0.39 0.07 0.06 -0.04 2.79 2.49 1treA1 ASN 136 HD21 -0.73 0.06 -0.04 -0.04 7.03 6.27 1treA1 ASN 136 HD22 -0.57 -0.10 0.01 -0.04 7.74 7.03 1treA1 GLU 137 H -0.12 0.76 -0.07 -0.55 8.60 8.63 1treA1 GLU 137 HA -0.13 0.00 0.35 -0.75 4.29 3.76 1treA1 GLU 137 HB2 -0.04 0.24 0.18 -0.04 2.09 2.42 1treA1 GLU 137 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 1treA1 GLU 137 HG2 -0.03 0.05 0.05 -0.04 2.34 2.36 1treA1 GLU 137 HG3 -0.01 -0.08 -0.07 -0.04 2.34 2.14 1treA1 ALA 138 H -0.07 0.30 -0.29 -0.55 8.40 7.80 1treA1 ALA 138 HA -0.05 0.05 0.30 -0.75 4.34 3.89 1treA1 ALA 138 HB3 -0.04 0.01 0.15 -0.04 1.41 1.48 1treA1 GLY 139 H -0.13 0.58 -0.95 -0.55 8.43 7.39 1treA1 GLY 139 HA2 -0.15 -0.02 0.35 -0.51 4.01 3.69 1treA1 GLY 139 HA3 -0.10 0.04 0.41 -0.51 4.01 3.85 1treA1 LYS 140 H -0.09 0.74 -0.25 -0.55 8.42 8.27 1treA1 LYS 140 HA -0.08 0.22 0.62 -0.75 4.32 4.33 1treA1 LYS 140 HB2 -0.04 -0.08 0.04 -0.04 1.87 1.75 1treA1 LYS 140 HB3 -0.04 -0.09 0.12 -0.04 1.79 1.74 1treA1 LYS 140 HG2 -0.05 0.21 -0.25 -0.04 1.46 1.33 1treA1 LYS 140 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.34 1treA1 LYS 140 HD2 -0.02 -0.08 -0.00 -0.04 1.69 1.54 1treA1 LYS 140 HD3 -0.03 0.07 -0.02 -0.04 1.68 1.66 1treA1 LYS 140 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.97 1treA1 LYS 140 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1treA1 THR 141 H -0.14 0.22 -0.67 -0.55 8.28 7.15 1treA1 THR 141 HA -0.07 -0.06 0.15 -0.75 4.39 3.65 1treA1 THR 141 HB -0.21 0.02 0.10 -0.04 4.32 4.18 1treA1 THR 141 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.01 1treA1 GLU 142 H -0.32 0.23 -0.02 -0.55 8.60 7.95 1treA1 GLU 142 HA -0.63 0.04 0.25 -0.75 4.29 3.20 1treA1 GLU 142 HB2 -0.75 0.09 -0.01 -0.04 2.09 1.38 1treA1 GLU 142 HB3 -3.29 0.06 0.06 -0.04 1.99 -1.22 1treA1 GLU 142 HG2 -0.70 0.03 0.02 -0.04 2.34 1.65 1treA1 GLU 142 HG3 -0.41 -0.11 0.11 -0.04 2.34 1.90 1treA1 GLU 143 H -0.15 0.12 -0.34 -0.55 8.60 7.69 1treA1 GLU 143 HA -0.01 0.08 0.34 -0.75 4.29 3.95 1treA1 GLU 143 HB2 -0.05 0.01 0.08 -0.04 2.09 2.09 1treA1 GLU 143 HB3 -0.05 0.12 0.17 -0.04 1.99 2.19 1treA1 GLU 143 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.13 1treA1 GLU 143 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1treA1 VAL 144 H -0.05 0.80 -0.02 -0.55 8.24 8.42 1treA1 VAL 144 HA 0.00 0.02 0.39 -0.75 4.13 3.79 1treA1 VAL 144 HB 0.00 0.10 0.00 -0.04 2.12 2.18 1treA1 VAL 144 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.74 1treA1 VAL 144 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1treA1 CYS 145 H -0.05 0.62 -0.02 -0.55 8.50 8.50 1treA1 CYS 145 HA 0.04 -0.04 0.33 -0.75 4.58 4.15 1treA1 CYS 145 HB2 -0.04 0.05 0.04 -0.04 2.97 2.98 1treA1 CYS 145 HB3 0.04 0.05 -0.06 -0.04 2.97 2.96 1treA1 ALA 146 H 0.01 0.66 -0.26 -0.55 8.40 8.27 1treA1 ALA 146 HA -0.37 0.03 0.24 -0.75 4.34 3.48 1treA1 ALA 146 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1treA1 ARG 147 H -0.01 0.43 -0.19 -0.55 8.46 8.14 1treA1 ARG 147 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1treA1 ARG 147 HB2 0.01 0.18 0.20 -0.04 1.90 2.24 1treA1 ARG 147 HB3 0.02 -0.05 0.07 -0.04 1.80 1.79 1treA1 ARG 147 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.57 1treA1 ARG 147 HG3 0.02 0.03 0.02 -0.04 1.67 1.69 1treA1 ARG 147 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1treA1 ARG 147 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1treA1 GLN 148 H 0.02 0.52 0.03 -0.55 8.47 8.48 1treA1 GLN 148 HA 0.03 -0.05 0.52 -0.75 4.36 4.11 1treA1 GLN 148 HB2 0.04 0.11 0.14 -0.04 2.15 2.40 1treA1 GLN 148 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 1treA1 GLN 148 HG2 0.03 -0.05 0.09 -0.04 2.40 2.44 1treA1 GLN 148 HG3 0.03 0.01 0.11 -0.04 2.39 2.51 1treA1 GLN 148 HE21 0.04 0.20 0.11 -0.04 6.97 7.28 1treA1 GLN 148 HE22 0.03 -0.04 0.05 -0.04 7.69 7.69 1treA1 ILE 149 H -0.01 0.62 -0.27 -0.55 8.25 8.05 1treA1 ILE 149 HA 0.08 0.11 0.66 -0.75 4.18 4.27 1treA1 ILE 149 HB -0.10 0.11 0.08 -0.04 1.89 1.94 1treA1 ILE 149 HG12 -0.14 0.04 -0.07 -0.04 1.49 1.28 1treA1 ILE 149 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.04 1treA1 ILE 149 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.62 1treA1 ILE 149 HD13 -0.05 0.06 -0.13 -0.04 0.88 0.73 1treA1 ASP 150 H 0.05 0.64 -0.03 -0.55 8.40 8.50 1treA1 ASP 150 HA 0.09 -0.04 0.54 -0.75 4.63 4.48 1treA1 ASP 150 HB2 0.07 0.10 0.15 -0.04 2.71 2.99 1treA1 ASP 150 HB3 0.06 -0.08 0.08 -0.04 2.70 2.73 1treA1 ALA 151 H 0.03 0.35 -0.45 -0.55 8.40 7.78 1treA1 ALA 151 HA 0.01 0.03 0.34 -0.75 4.34 3.96 1treA1 ALA 151 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 1treA1 VAL 152 H -0.00 0.28 -0.33 -0.55 8.24 7.64 1treA1 VAL 152 HA -0.18 0.12 0.57 -0.75 4.13 3.88 1treA1 VAL 152 HB -0.12 0.11 -0.04 -0.04 2.12 2.04 1treA1 VAL 152 HG13 -1.26 0.02 -0.22 -0.04 0.97 -0.53 1treA1 VAL 152 HG23 -0.44 -0.00 -0.07 -0.04 0.95 0.40 1treA1 LEU 153 H 0.10 0.44 0.05 -0.55 8.37 8.41 1treA1 LEU 153 HA 0.13 0.09 0.45 -0.75 4.35 4.26 1treA1 LEU 153 HB2 0.11 0.20 0.01 -0.04 1.64 1.92 1treA1 LEU 153 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 1treA1 LEU 153 HG 0.01 -0.08 -0.09 -0.04 1.64 1.44 1treA1 LEU 153 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 1treA1 LEU 153 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 1treA1 LYS 154 H 0.03 0.70 0.09 -0.55 8.42 8.69 1treA1 LYS 154 HA 0.00 0.04 0.36 -0.75 4.32 3.96 1treA1 LYS 154 HB2 0.01 0.14 0.01 -0.04 1.87 1.99 1treA1 LYS 154 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1treA1 LYS 154 HG2 0.04 -0.05 0.08 -0.04 1.46 1.50 1treA1 LYS 154 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1treA1 LYS 154 HD2 0.00 -0.05 -0.29 -0.04 1.69 1.31 1treA1 LYS 154 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1treA1 LYS 154 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1treA1 LYS 154 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1treA1 THR 155 H -0.01 -0.00 -1.01 -0.55 8.28 6.71 1treA1 THR 155 HA -0.01 0.23 1.03 -0.75 4.39 4.88 1treA1 THR 155 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 1treA1 THR 155 HG23 -0.00 -0.00 -0.31 -0.04 1.22 0.87 1treA1 GLN 156 H -0.03 0.27 -0.02 -0.55 8.47 8.14 1treA1 GLN 156 HA -0.03 0.22 1.16 -0.75 4.36 4.96 1treA1 GLN 156 HB2 -0.16 0.21 0.08 -0.04 2.15 2.24 1treA1 GLN 156 HB3 -0.07 -0.05 0.12 -0.04 2.02 1.98 1treA1 GLN 156 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 1treA1 GLN 156 HG3 -0.06 -0.05 -0.31 -0.04 2.39 1.93 1treA1 GLN 156 HE21 -0.17 0.05 -0.00 -0.04 6.97 6.81 1treA1 GLN 156 HE22 -0.11 -0.01 -0.04 -0.04 7.69 7.50 1treA1 GLY 157 H -0.00 0.30 0.18 -0.55 8.43 8.36 1treA1 GLY 157 HA2 0.02 0.06 0.42 -0.51 4.01 3.99 1treA1 GLY 157 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1treA1 ALA 158 H 0.04 0.20 0.15 -0.55 8.40 8.24 1treA1 ALA 158 HA 0.21 0.07 0.41 -0.75 4.34 4.28 1treA1 ALA 158 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1treA1 ALA 159 H 0.05 0.10 -0.26 -0.55 8.40 7.74 1treA1 ALA 159 HA 0.07 0.06 0.46 -0.75 4.34 4.17 1treA1 ALA 159 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1treA1 ALA 160 H 0.04 0.52 -0.52 -0.55 8.40 7.90 1treA1 ALA 160 HA 0.04 0.08 0.45 -0.75 4.34 4.14 1treA1 ALA 160 HB3 -0.18 0.05 -0.01 -0.04 1.41 1.23 1treA1 PHE 161 H 0.16 0.24 -0.34 -0.55 8.34 7.84 1treA1 PHE 161 HA 0.28 0.05 0.23 -0.75 4.62 4.43 1treA1 PHE 161 HB2 0.05 0.16 0.02 -0.04 3.15 3.33 1treA1 PHE 161 HB3 0.08 -0.02 -0.06 -0.04 3.06 3.02 1treA1 PHE 161 HD2 0.09 0.02 -0.08 -0.04 7.28 7.26 1treA1 PHE 161 HE2 0.03 -0.06 -0.17 -0.04 7.38 7.14 1treA1 PHE 161 HZ -0.11 -0.03 -0.06 -0.04 7.32 7.08 1treA1 GLU 162 H 0.11 0.25 -0.77 -0.55 8.60 7.64 1treA1 GLU 162 HA 0.10 -0.04 0.58 -0.75 4.29 4.17 1treA1 GLU 162 HB2 0.06 -0.16 0.15 -0.04 2.09 2.11 1treA1 GLU 162 HB3 0.04 0.32 0.21 -0.04 1.99 2.52 1treA1 GLU 162 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 1treA1 GLU 162 HG3 0.04 -0.05 0.05 -0.04 2.34 2.34 1treA1 GLY 163 H 0.06 0.12 0.18 -0.55 8.43 8.25 1treA1 GLY 163 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1treA1 GLY 163 HA3 0.00 0.03 0.18 -0.51 4.01 3.71 1treA1 ALA 164 H 0.11 0.40 -0.46 -0.55 8.40 7.90 1treA1 ALA 164 HA -0.02 0.14 0.54 -0.75 4.34 4.25 1treA1 ALA 164 HB3 0.10 0.02 0.01 -0.04 1.41 1.50 1treA1 VAL 165 H 0.09 0.49 0.26 -0.55 8.24 8.52 1treA1 VAL 165 HA 0.16 0.22 0.98 -0.75 4.13 4.73 1treA1 VAL 165 HB 0.15 -0.03 0.01 -0.04 2.12 2.20 1treA1 VAL 165 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.74 1treA1 VAL 165 HG23 0.17 0.01 -0.23 -0.04 0.95 0.85 1treA1 ILE 166 H 0.15 0.72 0.30 -0.55 8.25 8.87 1treA1 ILE 166 HA 0.18 0.24 0.94 -0.75 4.18 4.78 1treA1 ILE 166 HB 0.08 0.08 0.02 -0.04 1.89 2.03 1treA1 ILE 166 HG12 0.26 -0.03 -0.13 -0.04 1.49 1.55 1treA1 ILE 166 HG13 0.37 -0.02 -0.35 -0.04 1.21 1.17 1treA1 ILE 166 HG23 0.06 -0.03 -0.26 -0.04 0.93 0.66 1treA1 ILE 166 HD13 -0.21 0.00 -0.15 -0.04 0.88 0.49 1treA1 ALA 167 H 0.11 0.82 0.26 -0.55 8.40 9.04 1treA1 ALA 167 HA 0.12 0.34 0.95 -0.75 4.34 5.00 1treA1 ALA 167 HB3 0.06 -0.03 -0.22 -0.04 1.41 1.18 1treA1 TYR 168 H 0.17 0.47 0.16 -0.55 8.29 8.54 1treA1 TYR 168 HA -0.02 0.18 0.76 -0.75 4.56 4.72 1treA1 TYR 168 HB2 -0.08 0.06 -0.04 -0.04 3.06 2.95 1treA1 TYR 168 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 1treA1 TYR 168 HD2 0.15 0.04 -0.11 -0.04 7.15 7.19 1treA1 TYR 168 HE2 0.18 -0.13 -0.05 -0.04 6.85 6.81 1treA1 GLU 169 H -0.30 1.38 0.55 -0.55 8.60 9.69 1treA1 GLU 169 HA -0.57 0.15 0.75 -0.75 4.29 3.86 1treA1 GLU 169 HB2 -0.29 -0.07 0.04 -0.04 2.09 1.73 1treA1 GLU 169 HB3 -0.35 -0.03 -0.14 -0.04 1.99 1.42 1treA1 GLU 169 HG2 -0.25 0.11 -0.08 -0.04 2.34 2.07 1treA1 GLU 169 HG3 -0.21 0.15 0.01 -0.04 2.34 2.25 1treA1 PRO 170 HA -0.39 0.04 0.56 -0.51 4.44 4.14 1treA1 PRO 170 HB2 -1.02 -0.07 0.14 -0.04 2.28 1.28 1treA1 PRO 170 HB3 -0.40 0.05 0.05 -0.04 2.02 1.69 1treA1 PRO 170 HG2 -0.41 -0.06 0.15 -0.04 2.03 1.67 1treA1 PRO 170 HG3 -0.11 0.08 0.07 -0.04 2.03 2.03 1treA1 PRO 170 HD2 -0.71 0.16 -0.09 -0.04 3.68 3.00 1treA1 PRO 170 HD3 -0.91 0.29 -0.01 -0.04 3.65 2.98 1treA1 VAL 171 H -0.17 0.37 0.17 -0.55 8.24 8.06 1treA1 VAL 171 HA -0.24 0.10 0.33 -0.75 4.13 3.57 1treA1 VAL 171 HB 0.02 0.03 -0.23 -0.04 2.12 1.89 1treA1 VAL 171 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 1treA1 VAL 171 HG23 -0.13 0.04 -0.17 -0.04 0.95 0.65 1treA1 TRP 172 H 0.22 0.47 -0.00 -0.55 7.97 8.11 1treA1 TRP 172 HA -0.01 -0.06 0.36 -0.75 4.62 4.15 1treA1 TRP 172 HB2 0.00 0.05 -0.09 -0.04 3.23 3.15 1treA1 TRP 172 HB3 0.00 -0.04 -0.96 -0.04 3.23 2.19 1treA1 TRP 172 HD1 0.03 0.17 -0.05 -0.04 7.22 7.34 1treA1 TRP 172 HE1 0.19 0.02 -0.04 -0.04 10.20 10.33 1treA1 TRP 172 HE3 0.01 -0.02 -0.41 -0.04 7.59 7.14 1treA1 TRP 172 HZ2 0.13 0.01 -0.07 -0.04 7.44 7.47 1treA1 TRP 172 HZ3 0.03 0.03 -0.16 -0.04 7.13 6.99 1treA1 TRP 172 HH2 0.06 0.03 -0.07 -0.04 7.19 7.17 1treA1 ALA 173 H -0.92 0.29 -1.09 -0.55 8.40 6.13 1treA1 ALA 173 HA -0.17 0.12 0.81 -0.75 4.34 4.34 1treA1 ALA 173 HB3 -1.09 0.03 -0.10 -0.04 1.41 0.21 1treA1 ILE 174 H -0.15 0.62 -0.05 -0.55 8.25 8.12 1treA1 ILE 174 HA -0.12 0.19 1.17 -0.75 4.18 4.66 1treA1 ILE 174 HB -0.13 0.06 0.20 -0.04 1.89 1.98 1treA1 ILE 174 HG12 -0.12 -0.03 -0.03 -0.04 1.49 1.27 1treA1 ILE 174 HG13 -0.22 0.04 -0.32 -0.04 1.21 0.67 1treA1 ILE 174 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1treA1 ILE 174 HD13 -0.24 0.01 -0.13 -0.04 0.88 0.48 1treA1 GLY 175 H -0.04 0.27 0.07 -0.55 8.43 8.18 1treA1 GLY 175 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1treA1 GLY 175 HA3 0.00 0.18 0.64 -0.51 4.01 4.32 1treA1 THR 176 H -0.01 -0.01 -0.43 -0.55 8.28 7.28 1treA1 THR 176 HA 0.04 0.16 0.43 -0.75 4.39 4.27 1treA1 THR 176 HB 0.11 0.03 0.01 -0.04 4.32 4.42 1treA1 THR 176 HG23 0.08 0.02 -0.07 -0.04 1.22 1.20 1treA1 GLY 177 H 0.02 -0.00 -0.11 -0.55 8.43 7.79 1treA1 GLY 177 HA2 0.02 0.02 0.22 -0.51 4.01 3.77 1treA1 GLY 177 HA3 0.04 0.26 0.85 -0.51 4.01 4.65 1treA1 LYS 178 H 0.07 -0.05 -0.02 -0.55 8.42 7.87 1treA1 LYS 178 HA 0.11 0.19 0.59 -0.75 4.32 4.46 1treA1 LYS 178 HB2 0.23 -0.05 0.03 -0.04 1.87 2.04 1treA1 LYS 178 HB3 0.44 0.06 0.03 -0.04 1.79 2.27 1treA1 LYS 178 HG2 0.41 0.00 -0.03 -0.04 1.46 1.80 1treA1 LYS 178 HG3 0.19 0.05 -0.06 -0.04 1.46 1.60 1treA1 LYS 178 HD2 0.13 -0.29 -0.15 -0.04 1.69 1.34 1treA1 LYS 178 HD3 0.25 0.16 0.03 -0.04 1.68 2.09 1treA1 LYS 178 HE2 0.09 0.05 -0.21 -0.04 2.99 2.87 1treA1 LYS 178 HE3 0.10 0.02 -0.08 -0.04 2.99 2.99 1treA1 SER 179 H 0.13 0.28 0.22 -0.55 8.46 8.55 1treA1 SER 179 HA -0.03 0.14 0.77 -0.75 4.49 4.61 1treA1 SER 179 HB2 0.05 -0.01 0.04 -0.04 3.95 3.98 1treA1 SER 179 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 1treA1 ALA 180 H -0.01 0.19 0.16 -0.55 8.40 8.19 1treA1 ALA 180 HA 0.33 0.14 0.91 -0.75 4.34 4.96 1treA1 ALA 180 HB3 0.18 0.00 0.07 -0.04 1.41 1.63 1treA1 THR 181 H 0.12 0.11 0.12 -0.55 8.28 8.08 1treA1 THR 181 HA -0.01 0.27 0.82 -0.75 4.39 4.72 1treA1 THR 181 HB 0.00 0.08 0.17 -0.04 4.32 4.53 1treA1 THR 181 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 1treA1 PRO 182 HA -0.18 0.11 0.42 -0.51 4.44 4.28 1treA1 PRO 182 HB2 -0.08 0.08 0.01 -0.04 2.28 2.25 1treA1 PRO 182 HB3 -0.15 0.16 -0.05 -0.04 2.02 1.93 1treA1 PRO 182 HG2 -0.07 0.08 0.09 -0.04 2.03 2.09 1treA1 PRO 182 HG3 -0.13 0.05 0.00 -0.04 2.03 1.91 1treA1 PRO 182 HD2 -0.05 0.08 0.26 -0.04 3.68 3.94 1treA1 PRO 182 HD3 -0.10 0.22 0.16 -0.04 3.65 3.89 1treA1 ALA 183 H -0.02 0.11 -0.19 -0.55 8.40 7.75 1treA1 ALA 183 HA -0.00 0.16 0.34 -0.75 4.34 4.09 1treA1 ALA 183 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1treA1 GLN 184 H 0.05 0.02 -0.12 -0.55 8.47 7.87 1treA1 GLN 184 HA 0.06 0.09 0.44 -0.75 4.36 4.19 1treA1 GLN 184 HB2 0.16 0.04 0.16 -0.04 2.15 2.47 1treA1 GLN 184 HB3 0.22 0.01 -0.08 -0.04 2.02 2.13 1treA1 GLN 184 HG2 0.07 0.06 0.07 -0.04 2.40 2.57 1treA1 GLN 184 HG3 0.07 0.00 0.11 -0.04 2.39 2.52 1treA1 GLN 184 HE21 0.33 0.14 0.12 -0.04 6.97 7.52 1treA1 GLN 184 HE22 0.09 0.02 0.04 -0.04 7.69 7.80 1treA1 ALA 185 H 0.08 0.68 -0.29 -0.55 8.40 8.32 1treA1 ALA 185 HA 0.27 -0.00 0.47 -0.75 4.34 4.32 1treA1 ALA 185 HB3 0.20 0.01 0.05 -0.04 1.41 1.63 1treA1 GLN 186 H 0.02 0.51 -0.16 -0.55 8.47 8.30 1treA1 GLN 186 HA 0.04 0.05 0.36 -0.75 4.36 4.06 1treA1 GLN 186 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 1treA1 GLN 186 HB3 -0.00 0.12 0.22 -0.04 2.02 2.33 1treA1 GLN 186 HG2 0.01 0.02 0.01 -0.04 2.40 2.41 1treA1 GLN 186 HG3 0.04 0.00 -0.29 -0.04 2.39 2.10 1treA1 GLN 186 HE21 0.05 0.07 -0.03 -0.04 6.97 7.02 1treA1 GLN 186 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1treA1 ALA 187 H 0.06 0.40 -0.36 -0.55 8.40 7.95 1treA1 ALA 187 HA 0.06 0.08 0.47 -0.75 4.34 4.19 1treA1 ALA 187 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1treA1 VAL 188 H 0.08 0.35 -0.30 -0.55 8.24 7.82 1treA1 VAL 188 HA -0.05 0.04 0.49 -0.75 4.13 3.87 1treA1 VAL 188 HB -0.19 0.11 -0.08 -0.04 2.12 1.92 1treA1 VAL 188 HG13 -0.66 -0.03 -0.15 -0.04 0.97 0.09 1treA1 VAL 188 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 1treA1 HIS 189 H 0.26 0.48 -0.14 -0.55 8.41 8.46 1treA1 HIS 189 HA 0.05 0.03 0.42 -0.75 4.63 4.38 1treA1 HIS 189 HB2 0.07 -0.01 0.14 -0.04 3.26 3.43 1treA1 HIS 189 HB3 0.07 0.22 0.05 -0.04 3.20 3.49 1treA1 HIS 189 HD2 0.20 -0.06 0.02 -0.04 6.97 7.08 1treA1 HIS 189 HE1 0.20 0.06 -0.83 -0.04 7.75 7.14 1treA1 LYS 190 H 0.14 0.45 -0.38 -0.55 8.42 8.08 1treA1 LYS 190 HA 0.06 0.08 0.09 -0.75 4.32 3.80 1treA1 LYS 190 HB2 0.08 0.05 0.08 -0.04 1.87 2.04 1treA1 LYS 190 HB3 0.09 0.08 0.12 -0.04 1.79 2.03 1treA1 LYS 190 HG2 0.05 -0.00 -0.03 -0.04 1.46 1.44 1treA1 LYS 190 HG3 0.06 -0.03 -0.19 -0.04 1.46 1.25 1treA1 LYS 190 HD2 0.02 -0.13 0.05 -0.04 1.69 1.59 1treA1 LYS 190 HD3 0.04 0.07 0.00 -0.04 1.68 1.76 1treA1 LYS 190 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1treA1 LYS 190 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1treA1 PHE 191 H 0.18 0.32 -0.31 -0.55 8.34 7.98 1treA1 PHE 191 HA -0.01 0.02 0.50 -0.75 4.62 4.37 1treA1 PHE 191 HB2 -0.03 -0.01 0.14 -0.04 3.15 3.21 1treA1 PHE 191 HB3 -0.07 0.09 0.23 -0.04 3.06 3.27 1treA1 PHE 191 HD2 -0.07 0.08 -0.15 -0.04 7.28 7.10 1treA1 PHE 191 HE2 -0.12 -0.01 -0.06 -0.04 7.38 7.15 1treA1 PHE 191 HZ -0.12 0.07 -0.04 -0.04 7.32 7.18 1treA1 ILE 192 H 0.12 0.67 -0.26 -0.55 8.25 8.23 1treA1 ILE 192 HA -0.10 -0.09 0.23 -0.75 4.18 3.47 1treA1 ILE 192 HB -0.06 0.36 0.22 -0.04 1.89 2.37 1treA1 ILE 192 HG12 -0.00 -0.07 -0.09 -0.04 1.49 1.28 1treA1 ILE 192 HG13 0.14 -0.08 -0.05 -0.04 1.21 1.18 1treA1 ILE 192 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.55 1treA1 ILE 192 HD13 -0.17 -0.04 -0.19 -0.04 0.88 0.45 1treA1 ARG 193 H -0.02 0.31 -0.23 -0.55 8.46 7.98 1treA1 ARG 193 HA -0.07 0.09 0.50 -0.75 4.34 4.11 1treA1 ARG 193 HB2 0.01 0.07 0.02 -0.04 1.90 1.96 1treA1 ARG 193 HB3 0.00 -0.06 0.10 -0.04 1.80 1.80 1treA1 ARG 193 HG2 -0.02 -0.17 -0.13 -0.04 1.67 1.31 1treA1 ARG 193 HG3 -0.01 0.17 0.07 -0.04 1.67 1.86 1treA1 ARG 193 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.01 1treA1 ARG 193 HD3 0.02 0.14 -0.04 -0.04 3.22 3.30 1treA1 ASP 194 H -0.06 0.68 0.01 -0.55 8.40 8.48 1treA1 ASP 194 HA -0.08 -0.04 0.30 -0.75 4.63 4.06 1treA1 ASP 194 HB2 -0.11 0.06 0.15 -0.04 2.71 2.77 1treA1 ASP 194 HB3 -0.08 -0.07 -0.01 -0.04 2.70 2.49 1treA1 HIS 195 H -0.32 0.74 -0.12 -0.55 8.41 8.17 1treA1 HIS 195 HA -0.29 -0.05 0.40 -0.75 4.63 3.94 1treA1 HIS 195 HB2 -0.95 -0.01 0.08 -0.04 3.26 2.34 1treA1 HIS 195 HB3 -0.42 0.14 0.08 -0.04 3.20 2.95 1treA1 HIS 195 HD2 -0.18 0.04 -0.19 -0.04 6.97 6.59 1treA1 HIS 195 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1treA1 ILE 196 H -0.13 0.58 -0.27 -0.55 8.25 7.88 1treA1 ILE 196 HA -0.18 -0.03 0.39 -0.75 4.18 3.60 1treA1 ILE 196 HB -0.13 0.25 0.15 -0.04 1.89 2.12 1treA1 ILE 196 HG12 -0.34 -0.11 -0.05 -0.04 1.49 0.95 1treA1 ILE 196 HG13 -0.17 0.05 0.02 -0.04 1.21 1.07 1treA1 ILE 196 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1treA1 ILE 196 HD13 -0.46 0.01 -0.07 -0.04 0.88 0.32 1treA1 ALA 197 H -0.11 0.53 -0.14 -0.55 8.40 8.13 1treA1 ALA 197 HA -0.06 -0.12 -0.09 -0.75 4.34 3.32 1treA1 ALA 197 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1treA1 LYS 198 H -0.15 0.46 -0.38 -0.55 8.42 7.79 1treA1 LYS 198 HA -0.08 0.01 0.47 -0.75 4.32 3.96 1treA1 LYS 198 HB2 -0.20 0.13 0.12 -0.04 1.87 1.88 1treA1 LYS 198 HB3 -0.11 -0.06 0.07 -0.04 1.79 1.65 1treA1 LYS 198 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 1treA1 LYS 198 HG3 -0.11 0.09 -0.04 -0.04 1.46 1.36 1treA1 LYS 198 HD2 -0.20 0.06 0.03 -0.04 1.69 1.53 1treA1 LYS 198 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 1treA1 LYS 198 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.82 1treA1 LYS 198 HE3 -0.10 0.02 -0.16 -0.04 2.99 2.71 1treA1 VAL 199 H -0.14 0.37 -0.22 -0.55 8.24 7.71 1treA1 VAL 199 HA -0.06 0.05 0.38 -0.75 4.13 3.75 1treA1 VAL 199 HB -0.07 0.15 0.10 -0.04 2.12 2.26 1treA1 VAL 199 HG13 -0.02 -0.06 -0.05 -0.04 0.97 0.81 1treA1 VAL 199 HG23 -0.13 0.00 0.02 -0.04 0.95 0.80 1treA1 ASP 200 H -0.05 0.43 -0.23 -0.55 8.40 8.00 1treA1 ASP 200 HA -0.02 0.03 0.33 -0.75 4.63 4.22 1treA1 ASP 200 HB2 -0.00 0.24 0.22 -0.04 2.71 3.13 1treA1 ASP 200 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 1treA1 ALA 201 H -0.02 0.28 0.10 -0.55 8.40 8.21 1treA1 ALA 201 HA -0.03 0.06 0.41 -0.75 4.34 4.03 1treA1 ALA 201 HB3 -0.02 0.05 0.09 -0.04 1.41 1.50 1treA1 ASN 202 H -0.00 0.07 -0.18 -0.55 8.53 7.87 1treA1 ASN 202 HA 0.01 0.13 0.44 -0.75 4.76 4.59 1treA1 ASN 202 HB2 0.01 -0.03 0.08 -0.04 2.88 2.89 1treA1 ASN 202 HB3 0.01 -0.00 -0.04 -0.04 2.79 2.72 1treA1 ASN 202 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 1treA1 ASN 202 HD22 0.02 0.01 -0.22 -0.04 7.74 7.51 1treA1 ILE 203 H 0.02 0.08 -0.21 -0.55 8.25 7.59 1treA1 ILE 203 HA 0.05 0.07 0.37 -0.75 4.18 3.92 1treA1 ILE 203 HB 0.04 0.14 0.02 -0.04 1.89 2.05 1treA1 ILE 203 HG12 0.03 -0.11 -0.01 -0.04 1.49 1.35 1treA1 ILE 203 HG13 0.06 -0.04 -0.24 -0.04 1.21 0.94 1treA1 ILE 203 HG23 0.13 0.07 -0.18 -0.04 0.93 0.91 1treA1 ILE 203 HD13 0.05 0.01 -0.06 -0.04 0.88 0.83 1treA1 ALA 204 H 0.00 0.15 -0.68 -0.55 8.40 7.33 1treA1 ALA 204 HA -0.01 0.03 0.20 -0.75 4.34 3.80 1treA1 ALA 204 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 1treA1 GLU 205 H 0.01 0.42 -0.06 -0.55 8.60 8.43 1treA1 GLU 205 HA 0.02 0.19 0.85 -0.75 4.29 4.61 1treA1 GLU 205 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 1treA1 GLU 205 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 1treA1 GLU 205 HG2 0.02 0.14 0.08 -0.04 2.34 2.54 1treA1 GLU 205 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1treA1 GLN 206 H 0.03 0.16 -0.56 -0.55 8.47 7.55 1treA1 GLN 206 HA 0.04 0.08 0.44 -0.75 4.36 4.17 1treA1 GLN 206 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 1treA1 GLN 206 HB3 0.06 -0.06 -0.06 -0.04 2.02 1.92 1treA1 GLN 206 HG2 0.04 -0.12 0.01 -0.04 2.40 2.29 1treA1 GLN 206 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 1treA1 GLN 206 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.82 1treA1 GLN 206 HE22 0.03 0.07 -0.03 -0.04 7.69 7.71 1treA1 VAL 207 H 0.05 0.16 -0.14 -0.55 8.24 7.77 1treA1 VAL 207 HA 0.10 0.09 0.40 -0.75 4.13 3.97 1treA1 VAL 207 HB 0.08 -0.08 -0.24 -0.04 2.12 1.84 1treA1 VAL 207 HG13 0.19 -0.00 -0.05 -0.04 0.97 1.06 1treA1 VAL 207 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1treA1 ILE 208 H 0.11 0.34 0.23 -0.55 8.25 8.39 1treA1 ILE 208 HA 0.09 0.18 0.68 -0.75 4.18 4.38 1treA1 ILE 208 HB 0.12 -0.07 0.13 -0.04 1.89 2.02 1treA1 ILE 208 HG12 0.10 0.05 0.05 -0.04 1.49 1.65 1treA1 ILE 208 HG13 0.10 -0.01 -0.03 -0.04 1.21 1.22 1treA1 ILE 208 HG23 0.08 -0.03 -0.16 -0.04 0.93 0.78 1treA1 ILE 208 HD13 0.07 0.04 -0.22 -0.04 0.88 0.74 1treA1 ILE 209 H 0.14 0.25 0.08 -0.55 8.25 8.17 1treA1 ILE 209 HA 0.11 0.48 1.07 -0.75 4.18 5.08 1treA1 ILE 209 HB 0.18 0.14 0.22 -0.04 1.89 2.39 1treA1 ILE 209 HG12 -0.00 -0.08 -0.21 -0.04 1.49 1.15 1treA1 ILE 209 HG13 0.06 0.06 -0.56 -0.04 1.21 0.73 1treA1 ILE 209 HG23 -0.43 -0.06 -0.08 -0.04 0.93 0.32 1treA1 ILE 209 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1treA1 GLN 210 H 0.17 0.52 0.08 -0.55 8.47 8.69 1treA1 GLN 210 HA 0.27 0.17 0.46 -0.75 4.36 4.51 1treA1 GLN 210 HB2 0.15 -0.13 -0.33 -0.04 2.15 1.79 1treA1 GLN 210 HB3 0.16 -0.07 -0.65 -0.04 2.02 1.41 1treA1 GLN 210 HG2 0.11 0.09 -0.37 -0.04 2.40 2.19 1treA1 GLN 210 HG3 0.13 0.08 -0.30 -0.04 2.39 2.25 1treA1 GLN 210 HE21 0.07 -0.04 -0.29 -0.04 6.97 6.66 1treA1 GLN 210 HE22 0.10 -0.06 -0.34 -0.04 7.69 7.35 1treA1 TYR 211 H 0.36 0.68 0.37 -0.55 8.29 9.15 1treA1 TYR 211 HA 0.38 0.06 0.73 -0.75 4.56 4.98 1treA1 TYR 211 HB2 -0.03 0.06 0.14 -0.04 3.06 3.19 1treA1 TYR 211 HB3 0.06 0.05 0.20 -0.04 2.98 3.25 1treA1 TYR 211 HD2 0.10 0.08 -0.12 -0.04 7.15 7.16 1treA1 TYR 211 HE2 0.03 0.05 -0.23 -0.04 6.85 6.65 1treA1 GLY 212 H -0.44 0.57 0.29 -0.55 8.43 8.30 1treA1 GLY 212 HA2 -0.12 0.27 0.92 -0.51 4.01 4.56 1treA1 GLY 212 HA3 -0.22 -0.06 0.19 -0.51 4.01 3.41 1treA1 GLY 213 H -2.15 0.01 -0.09 -0.55 8.43 5.65 1treA1 GLY 213 HA2 -0.45 0.08 0.51 -0.51 4.01 3.64 1treA1 GLY 213 HA3 -0.60 -0.03 0.35 -0.51 4.01 3.22 1treA1 SER 214 H -0.00 0.10 0.15 -0.55 8.46 8.15 1treA1 SER 214 HA 0.01 0.21 0.64 -0.75 4.49 4.60 1treA1 SER 214 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1treA1 SER 214 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1treA1 VAL 215 H 0.05 0.15 0.14 -0.55 8.24 8.03 1treA1 VAL 215 HA 0.01 0.06 0.88 -0.75 4.13 4.32 1treA1 VAL 215 HB 0.13 0.09 -0.27 -0.04 2.12 2.03 1treA1 VAL 215 HG13 0.12 0.06 -0.05 -0.04 0.97 1.07 1treA1 VAL 215 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.77 1treA1 ASN 216 H -0.02 0.15 0.13 -0.55 8.53 8.24 1treA1 ASN 216 HA 0.02 0.26 0.76 -0.75 4.76 5.05 1treA1 ASN 216 HB2 0.01 -0.07 0.14 -0.04 2.88 2.91 1treA1 ASN 216 HB3 0.01 0.08 -0.10 -0.04 2.79 2.74 1treA1 ASN 216 HD21 -0.01 0.09 -0.06 -0.04 7.03 7.00 1treA1 ASN 216 HD22 -0.00 0.06 -0.08 -0.04 7.74 7.67 1treA1 ALA 217 H 0.01 0.16 0.14 -0.55 8.40 8.16 1treA1 ALA 217 HA -0.00 0.12 0.17 -0.75 4.34 3.88 1treA1 ALA 217 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1treA1 SER 218 H -0.02 -0.03 -0.17 -0.55 8.46 7.70 1treA1 SER 218 HA -0.03 0.21 0.59 -0.75 4.49 4.51 1treA1 SER 218 HB2 -0.03 0.07 -0.00 -0.04 3.95 3.95 1treA1 SER 218 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 1treA1 ASN 219 H -0.05 -0.06 -0.10 -0.55 8.53 7.77 1treA1 ASN 219 HA -0.10 0.08 0.50 -0.75 4.76 4.49 1treA1 ASN 219 HB2 -0.06 -0.49 0.23 -0.04 2.88 2.52 1treA1 ASN 219 HB3 -0.14 0.11 -0.08 -0.04 2.79 2.64 1treA1 ASN 219 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.96 1treA1 ASN 219 HD22 -0.02 -0.19 -0.12 -0.04 7.74 7.37 1treA1 ALA 220 H -0.12 0.47 -0.09 -0.55 8.40 8.11 1treA1 ALA 220 HA -0.61 -0.01 0.31 -0.75 4.34 3.28 1treA1 ALA 220 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1treA1 ALA 221 H -0.09 0.17 -0.28 -0.55 8.40 7.65 1treA1 ALA 221 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1treA1 ALA 221 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1treA1 GLU 222 H -0.13 0.25 -0.08 -0.55 8.60 8.10 1treA1 GLU 222 HA -0.08 0.04 0.48 -0.75 4.29 3.98 1treA1 GLU 222 HB2 -0.17 0.06 0.17 -0.04 2.09 2.11 1treA1 GLU 222 HB3 -0.12 -0.10 0.04 -0.04 1.99 1.77 1treA1 GLU 222 HG2 -0.07 -0.00 0.10 -0.04 2.34 2.33 1treA1 GLU 222 HG3 -0.09 0.09 0.15 -0.04 2.34 2.45 1treA1 LEU 223 H -0.33 0.29 -0.12 -0.55 8.37 7.65 1treA1 LEU 223 HA -0.25 -0.03 0.47 -0.75 4.35 3.78 1treA1 LEU 223 HB2 -0.73 0.09 0.08 -0.04 1.64 1.04 1treA1 LEU 223 HB3 -0.43 -0.04 0.06 -0.04 1.64 1.18 1treA1 LEU 223 HG -0.39 0.12 -0.03 -0.04 1.64 1.30 1treA1 LEU 223 HD13 -0.58 -0.01 -0.07 -0.04 0.93 0.23 1treA1 LEU 223 HD23 -0.39 -0.03 -0.06 -0.04 0.89 0.37 1treA1 PHE 224 H -0.59 0.58 0.06 -0.55 8.34 7.84 1treA1 PHE 224 HA -0.05 0.11 0.29 -0.75 4.62 4.21 1treA1 PHE 224 HB2 -0.05 -0.00 -0.02 -0.04 3.15 3.04 1treA1 PHE 224 HB3 -0.04 0.09 0.10 -0.04 3.06 3.17 1treA1 PHE 224 HD2 -0.05 0.06 -0.31 -0.04 7.28 6.93 1treA1 PHE 224 HE2 -0.03 0.02 -0.17 -0.04 7.38 7.15 1treA1 PHE 224 HZ -0.02 -0.09 -0.18 -0.04 7.32 6.98 1treA1 ALA 225 H -0.02 0.07 -1.00 -0.55 8.40 6.89 1treA1 ALA 225 HA 0.03 0.07 0.43 -0.75 4.34 4.12 1treA1 ALA 225 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 1treA1 GLN 226 H -0.04 0.34 0.09 -0.55 8.47 8.32 1treA1 GLN 226 HA -0.01 -0.01 0.57 -0.75 4.36 4.16 1treA1 GLN 226 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.11 1treA1 GLN 226 HB3 -0.02 -0.14 0.04 -0.04 2.02 1.86 1treA1 GLN 226 HG2 -0.10 0.20 0.25 -0.04 2.40 2.70 1treA1 GLN 226 HG3 -0.09 -0.03 0.10 -0.04 2.39 2.33 1treA1 GLN 226 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 1treA1 GLN 226 HE22 -0.01 0.08 0.11 -0.04 7.69 7.83 1treA1 PRO 227 HA 0.03 0.27 0.13 -0.51 4.44 4.36 1treA1 PRO 227 HB2 0.03 0.02 0.04 -0.04 2.28 2.32 1treA1 PRO 227 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1treA1 PRO 227 HG2 0.03 -0.03 0.04 -0.04 2.03 2.04 1treA1 PRO 227 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1treA1 PRO 227 HD2 0.02 -0.06 0.13 -0.04 3.68 3.74 1treA1 PRO 227 HD3 0.01 0.08 0.28 -0.04 3.65 3.97 1treA1 ASP 228 H 0.04 -0.02 -0.35 -0.55 8.40 7.51 1treA1 ASP 228 HA 0.10 0.42 1.10 -0.75 4.63 5.50 1treA1 ASP 228 HB2 0.13 -0.05 0.06 -0.04 2.71 2.81 1treA1 ASP 228 HB3 0.18 -0.06 0.03 -0.04 2.70 2.80 1treA1 ILE 229 H 0.03 0.41 -0.29 -0.55 8.25 7.85 1treA1 ILE 229 HA 0.07 0.27 1.06 -0.75 4.18 4.83 1treA1 ILE 229 HB 0.00 0.20 0.13 -0.04 1.89 2.18 1treA1 ILE 229 HG12 -0.87 -0.01 -0.17 -0.04 1.49 0.40 1treA1 ILE 229 HG13 -0.17 -0.13 -0.14 -0.04 1.21 0.74 1treA1 ILE 229 HG23 -0.04 -0.05 0.06 -0.04 0.93 0.85 1treA1 ILE 229 HD13 -0.24 0.02 0.01 -0.04 0.88 0.62 1treA1 ASP 230 H 0.19 0.44 0.05 -0.55 8.40 8.54 1treA1 ASP 230 HA 0.04 0.39 1.19 -0.75 4.63 5.49 1treA1 ASP 230 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 1treA1 ASP 230 HB3 0.03 0.20 0.01 -0.04 2.70 2.89 1treA1 GLY 231 H 0.19 0.15 -0.25 -0.55 8.43 7.98 1treA1 GLY 231 HA2 -0.19 -0.00 0.21 -0.51 4.01 3.52 1treA1 GLY 231 HA3 0.00 0.37 0.91 -0.51 4.01 4.79 1treA1 ALA 232 H 0.07 0.56 0.40 -0.55 8.40 8.88 1treA1 ALA 232 HA 0.23 0.20 0.98 -0.75 4.34 4.99 1treA1 ALA 232 HB3 0.30 -0.01 -0.19 -0.04 1.41 1.47 1treA1 LEU 233 H 0.12 0.49 0.08 -0.55 8.37 8.52 1treA1 LEU 233 HA 0.11 0.34 0.92 -0.75 4.35 4.97 1treA1 LEU 233 HB2 0.09 0.02 -0.10 -0.04 1.64 1.61 1treA1 LEU 233 HB3 0.06 -0.04 0.11 -0.04 1.64 1.73 1treA1 LEU 233 HG 0.10 -0.06 -0.18 -0.04 1.64 1.46 1treA1 LEU 233 HD13 0.09 0.09 -0.15 -0.04 0.93 0.92 1treA1 LEU 233 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1treA1 VAL 234 H 0.18 0.85 0.37 -0.55 8.24 9.08 1treA1 VAL 234 HA 0.12 0.13 0.94 -0.75 4.13 4.57 1treA1 VAL 234 HB 0.31 -0.04 -0.09 -0.04 2.12 2.27 1treA1 VAL 234 HG13 0.16 -0.01 -0.23 -0.04 0.97 0.85 1treA1 VAL 234 HG23 0.18 0.08 -0.23 -0.04 0.95 0.94 1treA1 GLY 235 H 0.09 0.11 0.11 -0.55 8.43 8.19 1treA1 GLY 235 HA2 0.09 0.32 0.44 -0.51 4.01 4.36 1treA1 GLY 235 HA3 0.06 -0.05 0.41 -0.51 4.01 3.93 1treA1 GLY 236 H 0.04 0.15 0.15 -0.55 8.43 8.22 1treA1 GLY 236 HA2 0.00 0.12 0.30 -0.51 4.01 3.93 1treA1 GLY 236 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1treA1 ALA 237 H 0.06 0.08 -0.27 -0.55 8.40 7.72 1treA1 ALA 237 HA 0.04 0.04 0.54 -0.75 4.34 4.20 1treA1 ALA 237 HB3 0.10 -0.00 0.00 -0.04 1.41 1.47 1treA1 SER 238 H 0.06 0.90 -0.26 -0.55 8.46 8.62 1treA1 SER 238 HA 0.05 0.14 0.74 -0.75 4.49 4.67 1treA1 SER 238 HB2 -0.14 -0.01 -0.04 -0.04 3.95 3.71 1treA1 SER 238 HB3 0.16 -0.04 -0.00 -0.04 3.93 4.00 1treA1 LEU 239 H -0.14 0.30 -0.37 -0.55 8.37 7.61 1treA1 LEU 239 HA -0.63 0.14 0.43 -0.75 4.35 3.54 1treA1 LEU 239 HB2 -0.17 0.17 0.09 -0.04 1.64 1.70 1treA1 LEU 239 HB3 -0.23 -0.06 0.15 -0.04 1.64 1.46 1treA1 LEU 239 HG -0.27 -0.07 -0.01 -0.04 1.64 1.26 1treA1 LEU 239 HD13 -0.79 0.01 -0.14 -0.04 0.93 -0.03 1treA1 LEU 239 HD23 -0.09 0.03 -0.03 -0.04 0.89 0.75 1treA1 LYS 240 H -0.10 0.36 -0.89 -0.55 8.42 7.24 1treA1 LYS 240 HA -0.09 0.11 0.69 -0.75 4.32 4.29 1treA1 LYS 240 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 1treA1 LYS 240 HB3 -0.01 -0.19 0.05 -0.04 1.79 1.60 1treA1 LYS 240 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.34 1treA1 LYS 240 HG3 -0.05 0.06 0.05 -0.04 1.46 1.47 1treA1 LYS 240 HD2 -0.11 -0.15 -1.51 -0.04 1.69 -0.12 1treA1 LYS 240 HD3 -0.05 0.00 -0.17 -0.04 1.68 1.43 1treA1 LYS 240 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.81 1treA1 LYS 240 HE3 -0.08 0.07 -0.02 -0.04 2.99 2.93 1treA1 ALA 241 H -0.05 0.20 0.05 -0.55 8.40 8.06 1treA1 ALA 241 HA 0.08 0.18 0.21 -0.75 4.34 4.06 1treA1 ALA 241 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.39 1treA1 ASP 242 H 0.02 0.01 -0.23 -0.55 8.40 7.66 1treA1 ASP 242 HA 0.04 0.21 0.22 -0.75 4.63 4.34 1treA1 ASP 242 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 1treA1 ASP 242 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1treA1 ALA 243 H 0.04 0.01 -0.13 -0.55 8.40 7.77 1treA1 ALA 243 HA 0.03 0.00 0.38 -0.75 4.34 3.99 1treA1 ALA 243 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1treA1 PHE 244 H 0.20 0.70 -0.07 -0.55 8.34 8.62 1treA1 PHE 244 HA 0.03 -0.09 0.18 -0.75 4.62 3.99 1treA1 PHE 244 HB2 -0.01 0.24 0.13 -0.04 3.15 3.47 1treA1 PHE 244 HB3 0.00 0.06 0.02 -0.04 3.06 3.11 1treA1 PHE 244 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.05 1treA1 PHE 244 HE2 0.07 0.00 -0.18 -0.04 7.38 7.23 1treA1 PHE 244 HZ 0.06 0.10 -0.16 -0.04 7.32 7.27 1treA1 ALA 245 H 0.13 0.57 -0.33 -0.55 8.40 8.22 1treA1 ALA 245 HA -0.06 0.04 0.52 -0.75 4.34 4.09 1treA1 ALA 245 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1treA1 VAL 246 H -0.00 0.53 -0.08 -0.55 8.24 8.14 1treA1 VAL 246 HA -0.01 0.04 0.42 -0.75 4.13 3.83 1treA1 VAL 246 HB -0.00 -0.03 0.19 -0.04 2.12 2.23 1treA1 VAL 246 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.86 1treA1 VAL 246 HG23 0.01 0.10 0.06 -0.04 0.95 1.07 1treA1 ILE 247 H -0.04 0.49 -0.11 -0.55 8.25 8.04 1treA1 ILE 247 HA 0.09 -0.07 0.31 -0.75 4.18 3.75 1treA1 ILE 247 HB -0.20 0.22 0.04 -0.04 1.89 1.91 1treA1 ILE 247 HG12 0.01 -0.07 -0.32 -0.04 1.49 1.07 1treA1 ILE 247 HG13 -0.00 0.10 -0.16 -0.04 1.21 1.11 1treA1 ILE 247 HG23 0.13 -0.02 -0.17 -0.04 0.93 0.83 1treA1 ILE 247 HD13 0.04 -0.05 -0.25 -0.04 0.88 0.57 1treA1 VAL 248 H -0.29 0.63 -0.14 -0.55 8.24 7.89 1treA1 VAL 248 HA -0.22 -0.03 0.20 -0.75 4.13 3.32 1treA1 VAL 248 HB -0.15 0.13 0.10 -0.04 2.12 2.15 1treA1 VAL 248 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.64 1treA1 VAL 248 HG23 -0.45 0.06 -0.01 -0.04 0.95 0.50 1treA1 LYS 249 H -0.06 0.62 -0.19 -0.55 8.42 8.23 1treA1 LYS 249 HA -0.05 -0.01 0.54 -0.75 4.32 4.05 1treA1 LYS 249 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 1treA1 LYS 249 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 1treA1 LYS 249 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1treA1 LYS 249 HG3 -0.02 0.36 0.08 -0.04 1.46 1.84 1treA1 LYS 249 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 1treA1 LYS 249 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1treA1 LYS 249 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 1treA1 LYS 249 HE3 0.00 0.04 -0.12 -0.04 2.99 2.87 1treA1 ALA 250 H 0.02 0.68 -0.10 -0.55 8.40 8.45 1treA1 ALA 250 HA 0.06 -0.03 0.36 -0.75 4.34 3.97 1treA1 ALA 250 HB3 0.23 0.02 -0.06 -0.04 1.41 1.56 1treA1 ALA 251 H -0.19 0.39 -0.24 -0.55 8.40 7.82 1treA1 ALA 251 HA -0.58 0.06 0.63 -0.75 4.34 3.69 1treA1 ALA 251 HB3 -0.94 0.00 0.02 -0.04 1.41 0.45 1treA1 GLU 252 H -0.15 0.41 -0.26 -0.55 8.60 8.05 1treA1 GLU 252 HA -0.12 0.14 0.12 -0.75 4.29 3.68 1treA1 GLU 252 HB2 -0.08 0.10 0.13 -0.04 2.09 2.20 1treA1 GLU 252 HB3 -0.04 0.01 0.23 -0.04 1.99 2.15 1treA1 GLU 252 HG2 -0.03 0.13 0.01 -0.04 2.34 2.41 1treA1 GLU 252 HG3 -0.04 -0.06 -0.14 -0.04 2.34 2.06 1treA1 ALA 253 H -0.03 0.74 0.11 -0.55 8.40 8.67 1treA1 ALA 253 HA -0.01 -0.05 0.27 -0.75 4.34 3.80 1treA1 ALA 253 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1treA1 ALA 254 H 0.00 0.56 -0.26 -0.55 8.40 8.16 1treA1 ALA 254 HA 0.03 -0.12 0.26 -0.75 4.34 3.75 1treA1 ALA 254 HB3 0.09 0.03 0.00 -0.04 1.41 1.50 1treA1 LYS 255 H -0.06 0.69 -0.02 -0.55 8.42 8.47 1treA1 LYS 255 HA -0.01 0.11 0.64 -0.75 4.32 4.30 1treA1 LYS 255 HB2 -0.09 0.02 0.13 -0.04 1.87 1.89 1treA1 LYS 255 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.84 1treA1 LYS 255 HG2 -0.05 -0.19 -0.04 -0.04 1.46 1.14 1treA1 LYS 255 HG3 -0.15 -0.07 0.10 -0.04 1.46 1.30 1treA1 LYS 255 HD2 -0.04 -0.07 0.07 -0.04 1.69 1.60 1treA1 LYS 255 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1treA1 LYS 255 HE2 0.03 -0.10 -0.07 -0.04 2.99 2.81 1treA1 LYS 255 HE3 0.05 0.02 0.05 -0.04 2.99 3.07 1treA1 GLN 256 H -0.02 0.34 -0.49 -0.55 8.47 7.75 1treA1 GLN 256 HA -0.00 -0.03 0.26 -0.75 4.36 3.83 1treA1 GLN 256 HB2 -0.01 0.19 0.14 -0.04 2.15 2.43 1treA1 GLN 256 HB3 -0.00 -0.19 0.19 -0.04 2.02 1.98 1treA1 GLN 256 HG2 0.00 0.04 -0.10 -0.04 2.40 2.31 1treA1 GLN 256 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 1treA1 GLN 256 HE21 0.00 -0.11 0.03 -0.04 6.97 6.85 1treA1 GLN 256 HE22 -0.00 0.16 0.09 -0.04 7.69 7.90 1treA1 ALA 257 H 0.00 0.11 -0.08 -0.55 8.40 7.89 1treA1 ALA 257 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 1treA1 ALA 257 HB3 0.01 0.10 0.14 -0.04 1.41 1.61