============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 5 1.000 19.577 42.257 -7.047 -99.200 -91.000 TYR 15 0.840 19.061 36.714 -6.317 -99.200 -91.000 PHE 18 1.000 17.594 41.159 -2.590 -99.200 -91.000 TYR 33 0.840 18.635 19.939 14.413 -99.200 -91.000 TYR 48 0.840 4.910 45.161 9.674 -99.200 -91.000 HIS 52 0.900 14.170 50.737 0.279 -99.200 -91.000 TYR 56 0.840 17.968 44.609 -16.329 -99.200 -91.000 TYR 71 0.840 3.794 34.252 3.912 -99.200 -91.000 TYR 75 0.840 3.691 47.176 -5.691 -99.200 -91.000 TYR 82 0.840 0.024 49.874 -6.229 -99.200 -91.000 PHE 83 1.000 0.110 48.261 2.688 -99.200 -91.000 PHE 84 1.000 0.036 40.262 -1.622 -99.200 -91.000 TYR 95 0.840 2.700 49.198 13.356 -99.200 -91.000 PHE 97 1.000 5.303 50.460 1.590 -99.200 -91.000 TYR 108 0.840 -4.109 39.902 -6.246 -99.200 -91.000 TYR 112 0.840 3.676 30.939 -3.860 -99.200 -91.000 PHE 141 1.000 8.150 53.290 -11.135 -99.200 -91.000 TYR 142 0.840 6.119 52.643 -15.510 -99.200 -91.000 TYR 143 0.840 -2.202 47.475 -9.768 -99.200 -91.000 TYR 165 0.840 13.105 26.093 1.083 -99.200 -91.000 PHE 167 1.000 17.216 23.740 -6.232 -99.200 -91.000 PHE 180 1.000 15.079 29.531 -13.107 -99.200 -91.000 TRP 193 1.040 10.138 28.249 5.107 -99.200 -91.000 TRP6 193 1.020 9.193 30.194 6.021 -99.200 -91.000 PHE 210 1.000 11.881 16.203 9.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nliA1 MET 0 HA 0.05 -0.18 0.28 -0.75 4.52 3.91 1nliA1 MET 0 HB2 0.04 -0.05 0.04 -0.04 2.15 2.14 1nliA1 MET 0 HB3 0.02 -0.04 0.09 -0.04 2.03 2.07 1nliA1 MET 0 HG2 0.02 0.11 0.13 -0.04 2.63 2.85 1nliA1 MET 0 HG3 0.03 -0.01 -0.04 -0.04 2.56 2.50 1nliA1 MET 0 HE3 0.01 -0.02 0.00 -0.04 2.10 2.06 1nliA1 ASP 1 H 0.08 0.01 0.15 -0.55 8.40 8.09 1nliA1 ASP 1 HA 0.06 0.13 0.60 -0.75 4.63 4.66 1nliA1 ASP 1 HB2 0.16 -0.06 0.12 -0.04 2.71 2.89 1nliA1 ASP 1 HB3 0.26 0.02 0.04 -0.04 2.70 2.98 1nliA1 VAL 2 H 0.06 0.67 0.50 -0.55 8.24 8.92 1nliA1 VAL 2 HA 0.14 0.11 0.76 -0.75 4.13 4.39 1nliA1 VAL 2 HB 0.13 -0.02 0.02 -0.04 2.12 2.21 1nliA1 VAL 2 HG13 0.29 -0.03 -0.08 -0.04 0.97 1.11 1nliA1 VAL 2 HG23 0.06 0.05 -0.39 -0.04 0.95 0.62 1nliA1 SER 3 H 0.20 0.26 0.22 -0.55 8.46 8.60 1nliA1 SER 3 HA 0.11 0.20 0.93 -0.75 4.49 4.98 1nliA1 SER 3 HB2 0.07 0.02 0.05 -0.04 3.95 4.05 1nliA1 SER 3 HB3 0.19 -0.01 -0.10 -0.04 3.93 3.97 1nliA1 PHE 4 H -0.04 0.69 0.35 -0.55 8.34 8.79 1nliA1 PHE 4 HA -0.18 0.08 0.65 -0.75 4.62 4.42 1nliA1 PHE 4 HB2 -1.71 0.08 -0.11 -0.04 3.15 1.38 1nliA1 PHE 4 HB3 -0.79 -0.03 0.04 -0.04 3.06 2.24 1nliA1 PHE 4 HD2 -0.15 0.02 -0.03 -0.04 7.28 7.08 1nliA1 PHE 4 HE2 0.08 -0.09 -0.25 -0.04 7.38 7.09 1nliA1 PHE 4 HZ 0.14 -0.03 -0.07 -0.04 7.32 7.31 1nliA1 ARG 5 H -0.48 0.23 0.10 -0.55 8.46 7.76 1nliA1 ARG 5 HA -0.31 0.12 0.99 -0.75 4.34 4.39 1nliA1 ARG 5 HB2 -0.20 0.05 0.09 -0.04 1.90 1.79 1nliA1 ARG 5 HB3 -0.16 0.00 0.01 -0.04 1.80 1.61 1nliA1 ARG 5 HG2 -0.10 0.03 -0.11 -0.04 1.67 1.44 1nliA1 ARG 5 HG3 -0.10 -0.07 -0.22 -0.04 1.67 1.25 1nliA1 ARG 5 HD2 -0.04 0.01 -0.08 -0.04 3.22 3.07 1nliA1 ARG 5 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1nliA1 LEU 6 H -0.33 0.78 0.25 -0.55 8.37 8.52 1nliA1 LEU 6 HA -0.39 0.09 0.46 -0.75 4.35 3.75 1nliA1 LEU 6 HB2 -0.35 0.03 0.19 -0.04 1.64 1.47 1nliA1 LEU 6 HB3 -0.59 -0.06 0.00 -0.04 1.64 0.95 1nliA1 LEU 6 HG -0.39 -0.09 -0.00 -0.04 1.64 1.12 1nliA1 LEU 6 HD13 -0.13 0.01 0.00 -0.04 0.93 0.78 1nliA1 LEU 6 HD23 -0.26 0.04 -0.19 -0.04 0.89 0.44 1nliA1 SER 7 H -0.09 0.13 -0.23 -0.55 8.46 7.72 1nliA1 SER 7 HA 0.13 0.02 0.50 -0.75 4.49 4.38 1nliA1 SER 7 HB2 0.04 0.08 0.11 -0.04 3.95 4.15 1nliA1 SER 7 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 1nliA1 GLY 8 H 0.01 0.14 0.22 -0.55 8.43 8.25 1nliA1 GLY 8 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1nliA1 GLY 8 HA3 -0.01 0.11 0.60 -0.51 4.01 4.20 1nliA1 ALA 9 H 0.02 0.38 -0.29 -0.55 8.40 7.97 1nliA1 ALA 9 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 1nliA1 ALA 9 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1nliA1 THR 10 H 0.16 0.06 0.27 -0.55 8.28 8.23 1nliA1 THR 10 HA 0.08 0.25 0.81 -0.75 4.39 4.77 1nliA1 THR 10 HB 0.06 -0.06 0.23 -0.04 4.32 4.50 1nliA1 THR 10 HG23 0.04 0.10 -0.08 -0.04 1.22 1.24 1nliA1 SER 11 H 0.06 0.20 0.19 -0.55 8.46 8.36 1nliA1 SER 11 HA 0.11 0.24 0.58 -0.75 4.49 4.66 1nliA1 SER 11 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.88 1nliA1 SER 11 HB3 0.02 0.19 0.15 -0.04 3.93 4.26 1nliA1 SER 12 H 0.08 0.07 -0.15 -0.55 8.46 7.91 1nliA1 SER 12 HA 0.07 0.14 0.39 -0.75 4.49 4.34 1nliA1 SER 12 HB2 0.06 -0.02 0.08 -0.04 3.95 4.04 1nliA1 SER 12 HB3 0.05 0.07 0.01 -0.04 3.93 4.03 1nliA1 SER 13 H 0.15 0.05 -0.12 -0.55 8.46 8.00 1nliA1 SER 13 HA 0.15 0.10 0.42 -0.75 4.49 4.41 1nliA1 SER 13 HB2 0.21 0.07 0.13 -0.04 3.95 4.31 1nliA1 SER 13 HB3 0.13 0.03 0.13 -0.04 3.93 4.18 1nliA1 TYR 14 H 0.33 0.40 -0.24 -0.55 8.29 8.22 1nliA1 TYR 14 HA -0.28 0.06 0.56 -0.75 4.56 4.14 1nliA1 TYR 14 HB2 0.07 0.02 0.11 -0.04 3.06 3.21 1nliA1 TYR 14 HB3 0.02 0.15 0.17 -0.04 2.98 3.28 1nliA1 TYR 14 HD2 -0.46 -0.00 -0.02 -0.04 7.15 6.62 1nliA1 TYR 14 HE2 -0.04 0.10 0.06 -0.04 6.85 6.93 1nliA1 GLY 15 H 0.12 0.46 -0.08 -0.55 8.43 8.38 1nliA1 GLY 15 HA2 -0.13 0.02 0.44 -0.51 4.01 3.84 1nliA1 GLY 15 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 1nliA1 VAL 16 H 0.05 0.47 -0.17 -0.55 8.24 8.04 1nliA1 VAL 16 HA 0.00 0.04 0.52 -0.75 4.13 3.93 1nliA1 VAL 16 HB 0.11 0.10 0.20 -0.04 2.12 2.49 1nliA1 VAL 16 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.93 1nliA1 VAL 16 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 1nliA1 PHE 17 H 0.10 0.43 -0.16 -0.55 8.34 8.16 1nliA1 PHE 17 HA -0.03 0.03 0.42 -0.75 4.62 4.28 1nliA1 PHE 17 HB2 0.08 0.01 0.21 -0.04 3.15 3.41 1nliA1 PHE 17 HB3 -0.48 0.08 0.28 -0.04 3.06 2.90 1nliA1 PHE 17 HD2 -0.48 0.01 -0.02 -0.04 7.28 6.75 1nliA1 PHE 17 HE2 -0.07 0.04 -0.12 -0.04 7.38 7.18 1nliA1 PHE 17 HZ -0.03 -0.04 -0.13 -0.04 7.32 7.08 1nliA1 ILE 18 H -0.53 0.62 -0.03 -0.55 8.25 7.77 1nliA1 ILE 18 HA -0.82 0.02 0.56 -0.75 4.18 3.19 1nliA1 ILE 18 HB -0.42 0.03 0.10 -0.04 1.89 1.56 1nliA1 ILE 18 HG12 -1.29 0.14 0.06 -0.04 1.49 0.37 1nliA1 ILE 18 HG13 -0.71 -0.08 -0.05 -0.04 1.21 0.33 1nliA1 ILE 18 HG23 -0.27 -0.00 -0.21 -0.04 0.93 0.40 1nliA1 ILE 18 HD13 -0.81 0.03 -0.04 -0.04 0.88 0.03 1nliA1 SER 19 H -0.18 0.57 -0.14 -0.55 8.46 8.17 1nliA1 SER 19 HA -0.11 0.03 0.45 -0.75 4.49 4.11 1nliA1 SER 19 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 1nliA1 SER 19 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.79 1nliA1 ASN 20 H -0.09 0.64 -0.12 -0.55 8.53 8.42 1nliA1 ASN 20 HA -0.02 0.02 0.57 -0.75 4.76 4.57 1nliA1 ASN 20 HB2 0.03 0.12 0.21 -0.04 2.88 3.20 1nliA1 ASN 20 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 1nliA1 ASN 20 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.96 1nliA1 ASN 20 HD22 0.11 -0.03 0.00 -0.04 7.74 7.78 1nliA1 LEU 21 H -0.26 0.55 -0.12 -0.55 8.37 8.00 1nliA1 LEU 21 HA -0.08 0.04 0.44 -0.75 4.35 4.00 1nliA1 LEU 21 HB2 -0.42 -0.03 0.07 -0.04 1.64 1.21 1nliA1 LEU 21 HB3 -0.41 0.11 0.17 -0.04 1.64 1.46 1nliA1 LEU 21 HG -0.17 0.05 -0.29 -0.04 1.64 1.19 1nliA1 LEU 21 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.73 1nliA1 LEU 21 HD23 -0.28 -0.03 -0.15 -0.04 0.89 0.39 1nliA1 ARG 22 H -0.17 0.55 -0.07 -0.55 8.46 8.22 1nliA1 ARG 22 HA -0.08 0.00 0.38 -0.75 4.34 3.89 1nliA1 ARG 22 HB2 -0.08 0.05 0.18 -0.04 1.90 2.01 1nliA1 ARG 22 HB3 -0.05 0.01 0.07 -0.04 1.80 1.79 1nliA1 ARG 22 HG2 -0.11 0.05 0.04 -0.04 1.67 1.62 1nliA1 ARG 22 HG3 -0.16 0.06 0.12 -0.04 1.67 1.64 1nliA1 ARG 22 HD2 -0.09 -0.09 -0.02 -0.04 3.22 2.98 1nliA1 ARG 22 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 1nliA1 LYS 23 H -0.05 0.41 -0.29 -0.55 8.42 7.94 1nliA1 LYS 23 HA -0.02 0.01 0.31 -0.75 4.32 3.87 1nliA1 LYS 23 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 1nliA1 LYS 23 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.65 1nliA1 LYS 23 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1nliA1 LYS 23 HG3 -0.03 0.14 0.08 -0.04 1.46 1.61 1nliA1 LYS 23 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1nliA1 LYS 23 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 1nliA1 LYS 23 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1nliA1 LYS 23 HE3 -0.02 0.06 -0.18 -0.04 2.99 2.81 1nliA1 ALA 24 H -0.03 0.40 -0.42 -0.55 8.40 7.81 1nliA1 ALA 24 HA 0.00 0.00 0.62 -0.75 4.34 4.21 1nliA1 ALA 24 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1nliA1 LEU 25 H -0.02 0.48 -0.31 -0.55 8.37 7.97 1nliA1 LEU 25 HA -0.00 0.08 0.73 -0.75 4.35 4.40 1nliA1 LEU 25 HB2 -0.00 0.09 0.13 -0.04 1.64 1.81 1nliA1 LEU 25 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1nliA1 LEU 25 HG -0.03 0.27 0.02 -0.04 1.64 1.86 1nliA1 LEU 25 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.71 1nliA1 LEU 25 HD23 -0.00 -0.03 -0.16 -0.04 0.89 0.66 1nliA1 PRO 26 HA -0.01 0.07 0.32 -0.51 4.44 4.31 1nliA1 PRO 26 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.07 1nliA1 PRO 26 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1nliA1 PRO 26 HG2 -0.03 -0.04 0.05 -0.04 2.03 1.97 1nliA1 PRO 26 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 1nliA1 PRO 26 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 1nliA1 PRO 26 HD3 -0.01 0.38 0.35 -0.04 3.65 4.33 1nliA1 ASN 27 H -0.01 0.30 0.20 -0.55 8.53 8.48 1nliA1 ASN 27 HA -0.00 0.06 0.45 -0.75 4.76 4.51 1nliA1 ASN 27 HB2 0.00 0.14 0.16 -0.04 2.88 3.15 1nliA1 ASN 27 HB3 0.01 0.14 -0.19 -0.04 2.79 2.71 1nliA1 ASN 27 HD21 -0.00 -0.07 -0.39 -0.04 7.03 6.52 1nliA1 ASN 27 HD22 -0.01 -0.02 -0.42 -0.04 7.74 7.26 1nliA1 GLU 28 H -0.01 0.12 0.13 -0.55 8.60 8.29 1nliA1 GLU 28 HA -0.01 0.22 1.00 -0.75 4.29 4.74 1nliA1 GLU 28 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1nliA1 GLU 28 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1nliA1 GLU 28 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1nliA1 GLU 28 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 1nliA1 ARG 29 H -0.01 0.14 0.13 -0.55 8.46 8.17 1nliA1 ARG 29 HA -0.02 0.24 0.89 -0.75 4.34 4.70 1nliA1 ARG 29 HB2 -0.03 0.13 -0.01 -0.04 1.90 1.95 1nliA1 ARG 29 HB3 -0.03 0.03 0.07 -0.04 1.80 1.84 1nliA1 ARG 29 HG2 -0.02 -0.09 -0.09 -0.04 1.67 1.44 1nliA1 ARG 29 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.57 1nliA1 ARG 29 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.17 1nliA1 ARG 29 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1nliA1 LYS 30 H -0.02 0.18 0.13 -0.55 8.42 8.16 1nliA1 LYS 30 HA 0.00 0.32 0.50 -0.75 4.32 4.39 1nliA1 LYS 30 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 1nliA1 LYS 30 HB3 0.00 -0.13 -0.23 -0.04 1.79 1.40 1nliA1 LYS 30 HG2 0.01 0.08 -0.44 -0.04 1.46 1.06 1nliA1 LYS 30 HG3 -0.00 0.01 -0.36 -0.04 1.46 1.06 1nliA1 LYS 30 HD2 -0.00 -0.06 -0.11 -0.04 1.69 1.47 1nliA1 LYS 30 HD3 0.01 0.01 -0.18 -0.04 1.68 1.48 1nliA1 LYS 30 HE2 0.00 0.04 -0.14 -0.04 2.99 2.84 1nliA1 LYS 30 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.83 1nliA1 LEU 31 H 0.02 0.76 0.12 -0.55 8.37 8.72 1nliA1 LEU 31 HA -0.19 0.09 0.71 -0.75 4.35 4.21 1nliA1 LEU 31 HB2 0.07 0.06 0.05 -0.04 1.64 1.77 1nliA1 LEU 31 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1nliA1 LEU 31 HG -0.03 -0.04 -0.30 -0.04 1.64 1.23 1nliA1 LEU 31 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1nliA1 LEU 31 HD23 -0.12 0.02 0.08 -0.04 0.89 0.84 1nliA1 TYR 32 H -0.52 0.16 0.05 -0.55 8.29 7.42 1nliA1 TYR 32 HA 0.02 0.02 0.27 -0.75 4.56 4.11 1nliA1 TYR 32 HB2 0.03 0.19 -0.08 -0.04 3.06 3.17 1nliA1 TYR 32 HB3 0.03 0.05 0.13 -0.04 2.98 3.15 1nliA1 TYR 32 HD2 0.03 0.05 -0.17 -0.04 7.15 7.01 1nliA1 TYR 32 HE2 0.03 0.09 -0.04 -0.04 6.85 6.89 1nliA1 ASP 33 H 0.01 -0.00 -0.39 -0.55 8.40 7.47 1nliA1 ASP 33 HA 0.02 -0.05 0.16 -0.75 4.63 4.01 1nliA1 ASP 33 HB2 0.05 -0.13 -0.24 -0.04 2.71 2.35 1nliA1 ASP 33 HB3 0.06 0.23 0.20 -0.04 2.70 3.15 1nliA1 ILE 34 H 0.07 0.34 -0.41 -0.55 8.25 7.69 1nliA1 ILE 34 HA 0.05 0.29 0.82 -0.75 4.18 4.58 1nliA1 ILE 34 HB 0.09 -0.08 -0.03 -0.04 1.89 1.83 1nliA1 ILE 34 HG12 0.08 0.18 -0.10 -0.04 1.49 1.61 1nliA1 ILE 34 HG13 0.10 0.04 -0.35 -0.04 1.21 0.97 1nliA1 ILE 34 HG23 0.06 0.02 -0.42 -0.04 0.93 0.56 1nliA1 ILE 34 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 1nliA1 PRO 35 HA 0.01 0.08 0.60 -0.51 4.44 4.62 1nliA1 PRO 35 HB2 0.03 -0.01 0.09 -0.04 2.28 2.34 1nliA1 PRO 35 HB3 0.01 0.09 0.01 -0.04 2.02 2.08 1nliA1 PRO 35 HG2 0.01 0.11 0.10 -0.04 2.03 2.21 1nliA1 PRO 35 HG3 0.01 -0.04 0.02 -0.04 2.03 1.98 1nliA1 PRO 35 HD2 0.03 0.46 0.20 -0.04 3.68 4.33 1nliA1 PRO 35 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1nliA1 LEU 36 H 0.01 0.54 0.32 -0.55 8.37 8.70 1nliA1 LEU 36 HA 0.01 0.08 0.83 -0.75 4.35 4.51 1nliA1 LEU 36 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1nliA1 LEU 36 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 1nliA1 LEU 36 HG -0.02 0.18 -0.23 -0.04 1.64 1.53 1nliA1 LEU 36 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1nliA1 LEU 36 HD23 -0.02 -0.05 -0.05 -0.04 0.89 0.73 1nliA1 LEU 37 H 0.02 0.64 0.27 -0.55 8.37 8.75 1nliA1 LEU 37 HA 0.02 0.25 0.51 -0.75 4.35 4.38 1nliA1 LEU 37 HB2 0.05 -0.13 0.23 -0.04 1.64 1.75 1nliA1 LEU 37 HB3 0.05 0.06 0.20 -0.04 1.64 1.92 1nliA1 LEU 37 HG 0.12 -0.06 -0.03 -0.04 1.64 1.62 1nliA1 LEU 37 HD13 0.29 -0.05 -0.30 -0.04 0.93 0.82 1nliA1 LEU 37 HD23 0.06 0.07 -0.08 -0.04 0.89 0.89 1nliA1 ARG 38 H 0.00 0.28 0.18 -0.55 8.46 8.37 1nliA1 ARG 38 HA -0.02 0.00 0.47 -0.75 4.34 4.04 1nliA1 ARG 38 HB2 -0.03 0.01 -0.07 -0.04 1.90 1.77 1nliA1 ARG 38 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 1nliA1 ARG 38 HG2 -0.01 0.20 -0.10 -0.04 1.67 1.71 1nliA1 ARG 38 HG3 -0.03 0.04 -0.08 -0.04 1.67 1.57 1nliA1 ARG 38 HD2 -0.02 -0.09 -0.05 -0.04 3.22 3.02 1nliA1 ARG 38 HD3 -0.02 0.03 -0.14 -0.04 3.22 3.05 1nliA1 SER 39 H -0.03 0.09 0.17 -0.55 8.46 8.15 1nliA1 SER 39 HA -0.03 0.12 0.52 -0.75 4.49 4.34 1nliA1 SER 39 HB2 -0.03 0.08 -0.03 -0.04 3.95 3.92 1nliA1 SER 39 HB3 -0.03 -0.08 0.05 -0.04 3.93 3.83 1nliA1 SER 40 H -0.04 0.17 -0.01 -0.55 8.46 8.04 1nliA1 SER 40 HA -0.05 0.15 0.76 -0.75 4.49 4.59 1nliA1 SER 40 HB2 -0.03 0.08 -0.27 -0.04 3.95 3.69 1nliA1 SER 40 HB3 -0.03 -0.05 -0.06 -0.04 3.93 3.75 1nliA1 LEU 41 H -0.09 0.23 0.11 -0.55 8.37 8.07 1nliA1 LEU 41 HA -0.07 0.17 0.75 -0.75 4.35 4.45 1nliA1 LEU 41 HB2 -0.15 -0.07 -0.08 -0.04 1.64 1.31 1nliA1 LEU 41 HB3 -0.12 0.08 -0.12 -0.04 1.64 1.43 1nliA1 LEU 41 HG -0.06 -0.11 -0.47 -0.04 1.64 0.95 1nliA1 LEU 41 HD13 -0.08 0.05 -0.14 -0.04 0.93 0.72 1nliA1 LEU 41 HD23 -0.05 0.02 0.04 -0.04 0.89 0.86 1nliA1 PRO 42 HA -0.07 0.06 0.54 -0.51 4.44 4.47 1nliA1 PRO 42 HB2 -0.06 -0.06 -0.02 -0.04 2.28 2.10 1nliA1 PRO 42 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 1nliA1 PRO 42 HG2 -0.03 0.09 0.06 -0.04 2.03 2.11 1nliA1 PRO 42 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1nliA1 PRO 42 HD2 -0.06 0.15 0.18 -0.04 3.68 3.91 1nliA1 PRO 42 HD3 -0.05 0.19 0.13 -0.04 3.65 3.87 1nliA1 GLY 43 H -0.12 0.16 0.17 -0.55 8.43 8.10 1nliA1 GLY 43 HA2 -0.57 0.09 0.34 -0.51 4.01 3.37 1nliA1 GLY 43 HA3 -0.84 0.09 0.35 -0.51 4.01 3.09 1nliA1 SER 44 H -0.09 0.03 -0.23 -0.55 8.46 7.63 1nliA1 SER 44 HA 0.02 0.15 0.33 -0.75 4.49 4.23 1nliA1 SER 44 HB2 0.04 0.06 0.09 -0.04 3.95 4.11 1nliA1 SER 44 HB3 0.07 -0.03 0.07 -0.04 3.93 3.99 1nliA1 GLN 45 H -0.14 0.25 -0.48 -0.55 8.47 7.55 1nliA1 GLN 45 HA -0.06 0.25 0.86 -0.75 4.36 4.66 1nliA1 GLN 45 HB2 -0.09 -0.03 0.01 -0.04 2.15 2.00 1nliA1 GLN 45 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 1nliA1 GLN 45 HG2 -0.03 0.10 -0.03 -0.04 2.40 2.40 1nliA1 GLN 45 HG3 -0.04 -0.14 -0.15 -0.04 2.39 2.02 1nliA1 GLN 45 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1nliA1 GLN 45 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1nliA1 ARG 46 H -0.33 0.34 -0.15 -0.55 8.46 7.77 1nliA1 ARG 46 HA -0.28 0.03 0.17 -0.75 4.34 3.51 1nliA1 ARG 46 HB2 -0.44 0.20 -0.13 -0.04 1.90 1.49 1nliA1 ARG 46 HB3 -1.25 0.05 0.03 -0.04 1.80 0.60 1nliA1 ARG 46 HG2 -0.53 -0.15 0.10 -0.04 1.67 1.06 1nliA1 ARG 46 HG3 -0.28 -0.06 0.03 -0.04 1.67 1.33 1nliA1 ARG 46 HD2 -0.42 -0.00 -0.04 -0.04 3.22 2.72 1nliA1 ARG 46 HD3 -0.15 -0.07 0.01 -0.04 3.22 2.96 1nliA1 TYR 47 H -0.18 0.20 -0.18 -0.55 8.29 7.58 1nliA1 TYR 47 HA -0.01 0.28 1.25 -0.75 4.56 5.33 1nliA1 TYR 47 HB2 -0.04 0.01 -0.05 -0.04 3.06 2.94 1nliA1 TYR 47 HB3 -0.03 -0.01 -0.00 -0.04 2.98 2.90 1nliA1 TYR 47 HD2 -0.05 0.12 -0.14 -0.04 7.15 7.03 1nliA1 TYR 47 HE2 -0.19 -0.04 -0.05 -0.04 6.85 6.53 1nliA1 ALA 48 H 0.13 0.48 0.36 -0.55 8.40 8.82 1nliA1 ALA 48 HA 0.06 0.15 0.57 -0.75 4.34 4.37 1nliA1 ALA 48 HB3 0.04 0.09 0.00 -0.04 1.41 1.49 1nliA1 LEU 49 H 0.02 0.21 0.09 -0.55 8.37 8.14 1nliA1 LEU 49 HA -0.01 0.29 1.01 -0.75 4.35 4.89 1nliA1 LEU 49 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 1nliA1 LEU 49 HB3 -0.22 -0.02 -0.09 -0.04 1.64 1.27 1nliA1 LEU 49 HG 0.04 0.03 -0.14 -0.04 1.64 1.53 1nliA1 LEU 49 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1nliA1 LEU 49 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.59 1nliA1 ILE 50 H -0.03 0.60 0.32 -0.55 8.25 8.59 1nliA1 ILE 50 HA 0.02 0.27 0.89 -0.75 4.18 4.60 1nliA1 ILE 50 HB 0.07 -0.08 0.19 -0.04 1.89 2.03 1nliA1 ILE 50 HG12 0.13 0.07 -0.14 -0.04 1.49 1.51 1nliA1 ILE 50 HG13 0.06 0.01 -0.19 -0.04 1.21 1.05 1nliA1 ILE 50 HG23 0.22 -0.01 -0.24 -0.04 0.93 0.86 1nliA1 ILE 50 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 1nliA1 HIS 51 H 0.02 0.83 0.46 -0.55 8.41 9.17 1nliA1 HIS 51 HA 0.06 0.20 1.08 -0.75 4.63 5.21 1nliA1 HIS 51 HB2 0.04 -0.04 0.21 -0.04 3.26 3.43 1nliA1 HIS 51 HB3 0.03 -0.01 0.02 -0.04 3.20 3.20 1nliA1 HIS 51 HD2 0.07 0.06 -0.10 -0.04 6.97 6.96 1nliA1 HIS 51 HE1 0.10 -0.02 -0.08 -0.04 7.75 7.71 1nliA1 LEU 52 H 0.07 0.79 0.42 -0.55 8.37 9.10 1nliA1 LEU 52 HA -0.05 0.33 1.18 -0.75 4.35 5.06 1nliA1 LEU 52 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 1nliA1 LEU 52 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.48 1nliA1 LEU 52 HG 0.01 -0.01 -0.40 -0.04 1.64 1.20 1nliA1 LEU 52 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1nliA1 LEU 52 HD23 -0.09 0.03 -0.12 -0.04 0.89 0.67 1nliA1 THR 53 H -0.13 0.48 0.36 -0.55 8.28 8.44 1nliA1 THR 53 HA -0.11 0.31 0.91 -0.75 4.39 4.75 1nliA1 THR 53 HB -0.13 -0.11 0.19 -0.04 4.32 4.23 1nliA1 THR 53 HG23 -0.10 0.03 -0.20 -0.04 1.22 0.91 1nliA1 ASN 54 H -0.18 0.61 0.25 -0.55 8.53 8.67 1nliA1 ASN 54 HA -0.27 0.15 0.77 -0.75 4.76 4.65 1nliA1 ASN 54 HB2 -0.21 -0.04 0.24 -0.04 2.88 2.82 1nliA1 ASN 54 HB3 -0.18 0.11 0.13 -0.04 2.79 2.82 1nliA1 ASN 54 HD21 -0.16 0.05 -0.05 -0.04 7.03 6.83 1nliA1 ASN 54 HD22 -0.11 0.05 -0.02 -0.04 7.74 7.61 1nliA1 TYR 55 H -0.35 0.20 0.15 -0.55 8.29 7.74 1nliA1 TYR 55 HA -0.08 0.06 0.34 -0.75 4.56 4.14 1nliA1 TYR 55 HB2 -0.04 0.00 0.08 -0.04 3.06 3.05 1nliA1 TYR 55 HB3 -0.04 0.06 0.05 -0.04 2.98 3.01 1nliA1 TYR 55 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.92 1nliA1 TYR 55 HE2 -0.03 0.11 0.04 -0.04 6.85 6.93 1nliA1 ALA 56 H -0.01 0.01 -0.33 -0.55 8.40 7.53 1nliA1 ALA 56 HA 0.01 0.19 0.43 -0.75 4.34 4.22 1nliA1 ALA 56 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1nliA1 ASP 57 H -0.05 0.47 -0.60 -0.55 8.40 7.66 1nliA1 ASP 57 HA -0.08 0.05 0.22 -0.75 4.63 4.06 1nliA1 ASP 57 HB2 -0.04 -0.02 -0.27 -0.04 2.71 2.35 1nliA1 ASP 57 HB3 -0.05 0.13 0.19 -0.04 2.70 2.93 1nliA1 GLU 58 H -0.21 -0.08 -0.25 -0.55 8.60 7.51 1nliA1 GLU 58 HA -0.41 0.22 0.85 -0.75 4.29 4.20 1nliA1 GLU 58 HB2 -0.55 -0.14 0.01 -0.04 2.09 1.36 1nliA1 GLU 58 HB3 -1.89 0.09 -0.05 -0.04 1.99 0.10 1nliA1 GLU 58 HG2 -0.59 0.06 -0.05 -0.04 2.34 1.73 1nliA1 GLU 58 HG3 -0.26 0.10 -0.29 -0.04 2.34 1.86 1nliA1 THR 59 H -0.15 0.19 0.19 -0.55 8.28 7.97 1nliA1 THR 59 HA -0.07 0.34 1.21 -0.75 4.39 5.12 1nliA1 THR 59 HB 0.04 -0.05 0.05 -0.04 4.32 4.32 1nliA1 THR 59 HG23 0.05 0.02 -0.20 -0.04 1.22 1.05 1nliA1 ILE 60 H 0.04 0.59 0.44 -0.55 8.25 8.77 1nliA1 ILE 60 HA 0.14 0.26 0.99 -0.75 4.18 4.81 1nliA1 ILE 60 HB 0.15 0.06 0.11 -0.04 1.89 2.16 1nliA1 ILE 60 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.48 1nliA1 ILE 60 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 1nliA1 ILE 60 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 1nliA1 ILE 60 HD13 -0.21 -0.00 -0.11 -0.04 0.88 0.52 1nliA1 SER 61 H 0.06 0.48 0.39 -0.55 8.46 8.84 1nliA1 SER 61 HA 0.10 0.31 1.07 -0.75 4.49 5.22 1nliA1 SER 61 HB2 0.07 -0.04 0.16 -0.04 3.95 4.10 1nliA1 SER 61 HB3 0.27 -0.00 -0.04 -0.04 3.93 4.12 1nliA1 VAL 62 H 0.06 0.67 0.36 -0.55 8.24 8.78 1nliA1 VAL 62 HA 0.21 0.17 1.06 -0.75 4.13 4.82 1nliA1 VAL 62 HB 0.08 -0.02 0.20 -0.04 2.12 2.34 1nliA1 VAL 62 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1nliA1 VAL 62 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.78 1nliA1 ALA 63 H 0.24 0.49 0.33 -0.55 8.40 8.91 1nliA1 ALA 63 HA 0.04 0.31 0.96 -0.75 4.34 4.89 1nliA1 ALA 63 HB3 -0.17 -0.02 0.01 -0.04 1.41 1.18 1nliA1 ILE 64 H 0.10 0.72 0.39 -0.55 8.25 8.92 1nliA1 ILE 64 HA 0.17 0.22 1.00 -0.75 4.18 4.82 1nliA1 ILE 64 HB 0.09 0.01 -0.27 -0.04 1.89 1.68 1nliA1 ILE 64 HG12 0.07 0.08 -0.06 -0.04 1.49 1.54 1nliA1 ILE 64 HG13 0.08 -0.08 -0.18 -0.04 1.21 0.99 1nliA1 ILE 64 HG23 0.07 -0.02 -0.32 -0.04 0.93 0.63 1nliA1 ILE 64 HD13 0.02 0.02 -0.20 -0.04 0.88 0.69 1nliA1 ASP 65 H 0.22 0.49 0.18 -0.55 8.40 8.74 1nliA1 ASP 65 HA 0.10 0.35 0.86 -0.75 4.63 5.18 1nliA1 ASP 65 HB2 0.29 0.02 0.09 -0.04 2.71 3.07 1nliA1 ASP 65 HB3 0.20 -0.10 0.21 -0.04 2.70 2.96 1nliA1 VAL 66 H -0.05 0.80 0.27 -0.55 8.24 8.71 1nliA1 VAL 66 HA 0.03 0.04 0.39 -0.75 4.13 3.84 1nliA1 VAL 66 HB -0.01 0.06 0.14 -0.04 2.12 2.27 1nliA1 VAL 66 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 1nliA1 VAL 66 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.82 1nliA1 THR 67 H -0.01 0.03 -0.23 -0.55 8.28 7.52 1nliA1 THR 67 HA 0.02 0.16 0.73 -0.75 4.39 4.55 1nliA1 THR 67 HB -0.00 0.32 0.01 -0.04 4.32 4.61 1nliA1 THR 67 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.93 1nliA1 ASN 68 H 0.13 0.12 -0.16 -0.55 8.53 8.08 1nliA1 ASN 68 HA 0.39 0.25 0.75 -0.75 4.76 5.40 1nliA1 ASN 68 HB2 0.45 -0.02 0.15 -0.04 2.88 3.42 1nliA1 ASN 68 HB3 0.15 0.14 -0.18 -0.04 2.79 2.86 1nliA1 ASN 68 HD21 -0.04 -0.08 -0.02 -0.04 7.03 6.85 1nliA1 ASN 68 HD22 -0.06 0.12 -0.02 -0.04 7.74 7.74 1nliA1 VAL 69 H 0.14 0.29 0.07 -0.55 8.24 8.19 1nliA1 VAL 69 HA 0.05 0.13 0.25 -0.75 4.13 3.80 1nliA1 VAL 69 HB -0.22 -0.02 0.14 -0.04 2.12 1.98 1nliA1 VAL 69 HG13 -0.10 0.00 -0.02 -0.04 0.97 0.81 1nliA1 VAL 69 HG23 -0.07 0.04 -0.38 -0.04 0.95 0.51 1nliA1 TYR 70 H 0.33 0.02 -0.27 -0.55 8.29 7.82 1nliA1 TYR 70 HA 0.03 0.08 0.48 -0.75 4.56 4.39 1nliA1 TYR 70 HB2 0.09 -0.06 0.05 -0.04 3.06 3.10 1nliA1 TYR 70 HB3 0.08 0.05 -0.09 -0.04 2.98 2.98 1nliA1 TYR 70 HD2 0.05 0.07 -0.08 -0.04 7.15 7.14 1nliA1 TYR 70 HE2 0.11 -0.00 -0.00 -0.04 6.85 6.91 1nliA1 ILE 71 H 0.03 0.12 0.21 -0.55 8.25 8.07 1nliA1 ILE 71 HA 0.18 0.28 0.87 -0.75 4.18 4.76 1nliA1 ILE 71 HB 0.27 -0.05 0.17 -0.04 1.89 2.23 1nliA1 ILE 71 HG12 0.10 0.09 -0.03 -0.04 1.49 1.62 1nliA1 ILE 71 HG13 0.05 0.03 0.08 -0.04 1.21 1.32 1nliA1 ILE 71 HG23 0.22 0.01 -0.08 -0.04 0.93 1.04 1nliA1 ILE 71 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 1nliA1 MET 72 H 0.22 0.76 0.34 -0.55 8.47 9.24 1nliA1 MET 72 HA 0.40 0.01 0.70 -0.75 4.52 4.89 1nliA1 MET 72 HB2 0.19 0.07 -0.01 -0.04 2.15 2.35 1nliA1 MET 72 HB3 0.32 -0.05 0.03 -0.04 2.03 2.29 1nliA1 MET 72 HG2 0.24 0.06 -0.16 -0.04 2.63 2.72 1nliA1 MET 72 HG3 0.09 0.03 -0.15 -0.04 2.56 2.49 1nliA1 MET 72 HE3 0.25 -0.01 -0.34 -0.04 2.10 1.96 1nliA1 GLY 73 H 0.14 0.31 0.27 -0.55 8.43 8.60 1nliA1 GLY 73 HA2 -0.19 -0.02 0.42 -0.51 4.01 3.71 1nliA1 GLY 73 HA3 -0.31 0.24 0.63 -0.51 4.01 4.06 1nliA1 TYR 74 H -0.34 0.63 0.46 -0.55 8.29 8.49 1nliA1 TYR 74 HA -0.00 0.15 1.06 -0.75 4.56 5.02 1nliA1 TYR 74 HB2 -0.07 0.11 0.12 -0.04 3.06 3.18 1nliA1 TYR 74 HB3 -0.06 -0.06 -0.22 -0.04 2.98 2.59 1nliA1 TYR 74 HD2 -0.14 0.01 -0.20 -0.04 7.15 6.78 1nliA1 TYR 74 HE2 -0.25 0.06 -0.19 -0.04 6.85 6.44 1nliA1 ARG 75 H -0.27 0.60 0.46 -0.55 8.46 8.70 1nliA1 ARG 75 HA -0.57 0.28 1.06 -0.75 4.34 4.37 1nliA1 ARG 75 HB2 -1.88 -0.03 -0.01 -0.04 1.90 -0.06 1nliA1 ARG 75 HB3 -0.66 -0.09 0.16 -0.04 1.80 1.17 1nliA1 ARG 75 HG2 -0.22 -0.06 -0.32 -0.04 1.67 1.02 1nliA1 ARG 75 HG3 -0.36 0.14 -0.20 -0.04 1.67 1.20 1nliA1 ARG 75 HD2 -0.26 -0.09 -0.07 -0.04 3.22 2.76 1nliA1 ARG 75 HD3 -0.10 -0.07 -0.07 -0.04 3.22 2.94 1nliA1 ALA 76 H -0.18 0.74 0.22 -0.55 8.40 8.63 1nliA1 ALA 76 HA -0.02 0.14 0.95 -0.75 4.34 4.66 1nliA1 ALA 76 HB3 -0.14 0.01 0.11 -0.04 1.41 1.36 1nliA1 GLY 77 H -0.05 0.19 0.15 -0.55 8.43 8.18 1nliA1 GLY 77 HA2 -0.05 0.04 0.40 -0.51 4.01 3.89 1nliA1 GLY 77 HA3 -0.15 0.02 0.58 -0.51 4.01 3.95 1nliA1 ASP 78 H -0.11 0.16 0.30 -0.55 8.40 8.20 1nliA1 ASP 78 HA -0.08 0.15 0.60 -0.75 4.63 4.54 1nliA1 ASP 78 HB2 -0.08 0.03 0.15 -0.04 2.71 2.77 1nliA1 ASP 78 HB3 -0.07 -0.08 0.23 -0.04 2.70 2.74 1nliA1 THR 79 H -0.18 0.47 -0.07 -0.55 8.28 7.95 1nliA1 THR 79 HA -0.27 0.35 1.09 -0.75 4.39 4.80 1nliA1 THR 79 HB -0.24 0.04 0.13 -0.04 4.32 4.22 1nliA1 THR 79 HG23 -0.68 0.02 -0.11 -0.04 1.22 0.40 1nliA1 SER 80 H -0.38 0.59 0.39 -0.55 8.46 8.52 1nliA1 SER 80 HA -0.59 0.19 1.07 -0.75 4.49 4.40 1nliA1 SER 80 HB2 -0.24 0.01 0.04 -0.04 3.95 3.71 1nliA1 SER 80 HB3 -0.17 -0.02 0.04 -0.04 3.93 3.74 1nliA1 TYR 81 H -0.63 0.75 0.40 -0.55 8.29 8.26 1nliA1 TYR 81 HA -0.35 0.31 0.88 -0.75 4.56 4.65 1nliA1 TYR 81 HB2 -1.10 -0.08 0.17 -0.04 3.06 2.02 1nliA1 TYR 81 HB3 -0.46 -0.04 0.02 -0.04 2.98 2.46 1nliA1 TYR 81 HD2 -1.07 0.02 -0.13 -0.04 7.15 5.93 1nliA1 TYR 81 HE2 -0.68 0.01 -0.08 -0.04 6.85 6.05 1nliA1 PHE 82 H 0.05 0.56 0.34 -0.55 8.34 8.74 1nliA1 PHE 82 HA -0.05 0.18 1.08 -0.75 4.62 5.07 1nliA1 PHE 82 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 1nliA1 PHE 82 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 1nliA1 PHE 82 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.10 1nliA1 PHE 82 HE2 -0.04 -0.01 -0.19 -0.04 7.38 7.10 1nliA1 PHE 82 HZ -0.02 0.18 -0.21 -0.04 7.32 7.23 1nliA1 PHE 83 H 0.15 0.49 0.24 -0.55 8.34 8.67 1nliA1 PHE 83 HA 0.09 0.12 0.63 -0.75 4.62 4.71 1nliA1 PHE 83 HB2 0.17 0.04 0.13 -0.04 3.15 3.45 1nliA1 PHE 83 HB3 0.15 -0.17 -0.03 -0.04 3.06 2.97 1nliA1 PHE 83 HD2 0.24 0.16 -0.20 -0.04 7.28 7.44 1nliA1 PHE 83 HE2 0.27 0.02 -0.17 -0.04 7.38 7.47 1nliA1 PHE 83 HZ 0.14 -0.00 -0.09 -0.04 7.32 7.32 1nliA1 ASN 84 H 0.24 0.65 0.08 -0.55 8.53 8.96 1nliA1 ASN 84 HA 0.09 0.12 0.61 -0.75 4.76 4.83 1nliA1 ASN 84 HB2 0.04 0.48 0.10 -0.04 2.88 3.45 1nliA1 ASN 84 HB3 0.08 -0.17 -0.03 -0.04 2.79 2.62 1nliA1 ASN 84 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1nliA1 ASN 84 HD22 0.02 0.14 -0.05 -0.04 7.74 7.81 1nliA1 GLU 85 H 0.10 0.51 0.12 -0.55 8.60 8.78 1nliA1 GLU 85 HA 0.05 0.13 0.37 -0.75 4.29 4.08 1nliA1 GLU 85 HB2 0.04 -0.05 0.13 -0.04 2.09 2.17 1nliA1 GLU 85 HB3 0.06 0.13 -0.00 -0.04 1.99 2.14 1nliA1 GLU 85 HG2 0.18 0.12 -0.24 -0.04 2.34 2.36 1nliA1 GLU 85 HG3 0.09 -0.23 -0.21 -0.04 2.34 1.95 1nliA1 ALA 86 H 0.03 0.20 0.15 -0.55 8.40 8.23 1nliA1 ALA 86 HA 0.01 0.12 0.28 -0.75 4.34 4.00 1nliA1 ALA 86 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1nliA1 SER 87 H 0.04 0.08 -0.07 -0.55 8.46 7.96 1nliA1 SER 87 HA 0.07 0.11 0.43 -0.75 4.49 4.35 1nliA1 SER 87 HB2 0.11 0.07 -0.06 -0.04 3.95 4.03 1nliA1 SER 87 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1nliA1 ALA 88 H 0.11 0.12 -0.30 -0.55 8.40 7.78 1nliA1 ALA 88 HA 0.15 0.05 0.50 -0.75 4.34 4.29 1nliA1 ALA 88 HB3 0.30 0.06 0.17 -0.04 1.41 1.89 1nliA1 THR 89 H 0.00 0.33 -0.09 -0.55 8.28 7.97 1nliA1 THR 89 HA -0.19 0.07 0.42 -0.75 4.39 3.93 1nliA1 THR 89 HB -0.02 0.11 0.17 -0.04 4.32 4.54 1nliA1 THR 89 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1nliA1 GLU 90 H -0.00 0.48 -0.10 -0.55 8.60 8.43 1nliA1 GLU 90 HA 0.03 0.05 0.54 -0.75 4.29 4.15 1nliA1 GLU 90 HB2 0.06 -0.02 0.11 -0.04 2.09 2.20 1nliA1 GLU 90 HB3 0.09 0.10 0.17 -0.04 1.99 2.32 1nliA1 GLU 90 HG2 0.12 -0.03 -0.01 -0.04 2.34 2.39 1nliA1 GLU 90 HG3 0.25 0.02 -0.20 -0.04 2.34 2.37 1nliA1 ALA 91 H -0.02 0.47 -0.11 -0.55 8.40 8.19 1nliA1 ALA 91 HA -0.47 0.00 0.36 -0.75 4.34 3.47 1nliA1 ALA 91 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 1nliA1 ALA 92 H -0.44 0.46 -0.39 -0.55 8.40 7.48 1nliA1 ALA 92 HA -0.50 0.07 0.26 -0.75 4.34 3.41 1nliA1 ALA 92 HB3 -0.98 0.03 0.05 -0.04 1.41 0.47 1nliA1 LYS 93 H -0.15 0.39 -0.46 -0.55 8.42 7.65 1nliA1 LYS 93 HA -0.18 0.10 0.61 -0.75 4.32 4.09 1nliA1 LYS 93 HB2 -0.27 0.10 0.04 -0.04 1.87 1.70 1nliA1 LYS 93 HB3 -0.35 -0.08 0.10 -0.04 1.79 1.41 1nliA1 LYS 93 HG2 -0.14 -0.04 0.02 -0.04 1.46 1.26 1nliA1 LYS 93 HG3 -0.12 0.14 0.08 -0.04 1.46 1.53 1nliA1 LYS 93 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 1nliA1 LYS 93 HD3 -0.11 -0.05 0.02 -0.04 1.68 1.50 1nliA1 LYS 93 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 1nliA1 LYS 93 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1nliA1 TYR 94 H -0.02 0.55 -0.18 -0.55 8.29 8.09 1nliA1 TYR 94 HA -0.01 0.16 0.97 -0.75 4.56 4.93 1nliA1 TYR 94 HB2 -0.10 0.05 0.08 -0.04 3.06 3.05 1nliA1 TYR 94 HB3 0.11 -0.02 -0.03 -0.04 2.98 2.99 1nliA1 TYR 94 HD2 0.07 0.12 -0.07 -0.04 7.15 7.23 1nliA1 TYR 94 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.77 1nliA1 VAL 95 H -0.10 0.51 0.13 -0.55 8.24 8.23 1nliA1 VAL 95 HA -0.09 0.14 0.93 -0.75 4.13 4.36 1nliA1 VAL 95 HB -0.78 -0.07 -0.06 -0.04 2.12 1.17 1nliA1 VAL 95 HG13 -0.20 0.01 -0.20 -0.04 0.97 0.54 1nliA1 VAL 95 HG23 -0.39 0.04 -0.21 -0.04 0.95 0.34 1nliA1 PHE 96 H 0.01 0.12 0.07 -0.55 8.34 7.99 1nliA1 PHE 96 HA 0.03 -0.02 0.24 -0.75 4.62 4.11 1nliA1 PHE 96 HB2 0.13 0.23 0.01 -0.04 3.15 3.48 1nliA1 PHE 96 HB3 -0.02 -0.03 0.08 -0.04 3.06 3.05 1nliA1 PHE 96 HD2 -0.24 0.03 -0.13 -0.04 7.28 6.90 1nliA1 PHE 96 HE2 -0.18 -0.02 -0.29 -0.04 7.38 6.86 1nliA1 PHE 96 HZ -0.04 -0.01 -0.26 -0.04 7.32 6.97 1nliA1 LYS 97 H 0.09 0.05 -0.24 -0.55 8.42 7.76 1nliA1 LYS 97 HA 0.05 0.23 -0.01 -0.75 4.32 3.83 1nliA1 LYS 97 HB2 0.03 -0.09 -0.05 -0.04 1.87 1.72 1nliA1 LYS 97 HB3 -0.00 0.02 -0.07 -0.04 1.79 1.70 1nliA1 LYS 97 HG2 -0.04 0.17 -0.34 -0.04 1.46 1.20 1nliA1 LYS 97 HG3 0.01 -0.11 -0.56 -0.04 1.46 0.75 1nliA1 LYS 97 HD2 -0.05 0.12 -0.08 -0.04 1.69 1.64 1nliA1 LYS 97 HD3 -0.00 -0.09 -0.08 -0.04 1.68 1.47 1nliA1 LYS 97 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.82 1nliA1 LYS 97 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.79 1nliA1 ASP 98 H 0.07 -0.05 -0.27 -0.55 8.40 7.60 1nliA1 ASP 98 HA 0.01 0.29 0.75 -0.75 4.63 4.92 1nliA1 ASP 98 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 1nliA1 ASP 98 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.63 1nliA1 ALA 99 H 0.05 0.32 -0.43 -0.55 8.40 7.80 1nliA1 ALA 99 HA -0.04 -0.07 0.44 -0.75 4.34 3.92 1nliA1 ALA 99 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 1nliA1 MET 100 H -0.06 0.13 0.33 -0.55 8.47 8.32 1nliA1 MET 100 HA -0.04 0.14 0.67 -0.75 4.52 4.54 1nliA1 MET 100 HB2 -0.06 -0.02 0.22 -0.04 2.15 2.25 1nliA1 MET 100 HB3 -0.04 -0.05 0.06 -0.04 2.03 1.95 1nliA1 MET 100 HG2 -0.03 0.08 0.04 -0.04 2.63 2.69 1nliA1 MET 100 HG3 -0.03 -0.00 0.15 -0.04 2.56 2.63 1nliA1 MET 100 HE3 -0.03 -0.01 0.05 -0.04 2.10 2.07 1nliA1 ARG 101 H -0.11 0.43 0.23 -0.55 8.46 8.46 1nliA1 ARG 101 HA -0.09 0.17 0.88 -0.75 4.34 4.55 1nliA1 ARG 101 HB2 -0.18 -0.06 0.09 -0.04 1.90 1.71 1nliA1 ARG 101 HB3 -0.14 0.01 0.02 -0.04 1.80 1.65 1nliA1 ARG 101 HG2 -0.07 0.06 -0.15 -0.04 1.67 1.47 1nliA1 ARG 101 HG3 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1nliA1 ARG 101 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.06 1nliA1 ARG 101 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 1nliA1 LYS 102 H -0.11 0.22 0.12 -0.55 8.42 8.10 1nliA1 LYS 102 HA -0.20 0.16 1.03 -0.75 4.32 4.55 1nliA1 LYS 102 HB2 -0.03 0.10 -0.11 -0.04 1.87 1.79 1nliA1 LYS 102 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 1nliA1 LYS 102 HG2 0.03 -0.02 -0.46 -0.04 1.46 0.97 1nliA1 LYS 102 HG3 0.18 -0.01 -0.11 -0.04 1.46 1.47 1nliA1 LYS 102 HD2 0.01 0.04 -0.09 -0.04 1.69 1.61 1nliA1 LYS 102 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 1nliA1 LYS 102 HE2 -0.03 -0.05 -0.21 -0.04 2.99 2.66 1nliA1 LYS 102 HE3 -0.12 -0.02 -0.12 -0.04 2.99 2.68 1nliA1 VAL 103 H -0.41 0.86 0.31 -0.55 8.24 8.46 1nliA1 VAL 103 HA -0.15 0.10 0.77 -0.75 4.13 4.09 1nliA1 VAL 103 HB -0.66 0.06 0.19 -0.04 2.12 1.67 1nliA1 VAL 103 HG13 -0.17 -0.02 -0.18 -0.04 0.97 0.56 1nliA1 VAL 103 HG23 -0.32 -0.01 -0.10 -0.04 0.95 0.48 1nliA1 THR 104 H -0.06 0.21 0.12 -0.55 8.28 8.00 1nliA1 THR 104 HA 0.03 0.17 0.87 -0.75 4.39 4.70 1nliA1 THR 104 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 1nliA1 THR 104 HG23 0.03 0.05 -0.11 -0.04 1.22 1.15 1nliA1 LEU 105 H -0.04 0.59 0.15 -0.55 8.37 8.52 1nliA1 LEU 105 HA -0.13 0.06 0.40 -0.75 4.35 3.92 1nliA1 LEU 105 HB2 -0.16 -0.02 0.07 -0.04 1.64 1.49 1nliA1 LEU 105 HB3 -0.68 -0.01 0.03 -0.04 1.64 0.93 1nliA1 LEU 105 HG -0.09 0.02 -0.13 -0.04 1.64 1.41 1nliA1 LEU 105 HD13 -0.21 -0.02 -0.28 -0.04 0.93 0.38 1nliA1 LEU 105 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1nliA1 PRO 106 HA -0.04 0.15 0.55 -0.51 4.44 4.59 1nliA1 PRO 106 HB2 0.07 0.01 0.22 -0.04 2.28 2.54 1nliA1 PRO 106 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 1nliA1 PRO 106 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 1nliA1 PRO 106 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1nliA1 PRO 106 HD2 -0.50 0.05 0.15 -0.04 3.68 3.34 1nliA1 PRO 106 HD3 -0.06 0.15 0.19 -0.04 3.65 3.89 1nliA1 TYR 107 H -0.32 0.30 -0.49 -0.55 8.29 7.23 1nliA1 TYR 107 HA 0.10 0.07 0.53 -0.75 4.56 4.51 1nliA1 TYR 107 HB2 0.11 0.05 -0.02 -0.04 3.06 3.17 1nliA1 TYR 107 HB3 0.10 0.10 0.03 -0.04 2.98 3.17 1nliA1 TYR 107 HD2 0.28 0.14 -0.28 -0.04 7.15 7.25 1nliA1 TYR 107 HE2 0.26 0.03 -0.11 -0.04 6.85 6.99 1nliA1 SER 108 H 0.18 0.09 0.15 -0.55 8.46 8.34 1nliA1 SER 108 HA 0.14 0.09 0.57 -0.75 4.49 4.53 1nliA1 SER 108 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 1nliA1 SER 108 HB3 0.06 0.20 0.19 -0.04 3.93 4.34 1nliA1 GLY 109 H -0.44 0.15 0.04 -0.55 8.43 7.64 1nliA1 GLY 109 HA2 -1.06 0.22 0.64 -0.51 4.01 3.30 1nliA1 GLY 109 HA3 -1.44 0.11 0.35 -0.51 4.01 2.52 1nliA1 ASN 110 H -0.12 0.02 -0.55 -0.55 8.53 7.34 1nliA1 ASN 110 HA -0.07 0.15 0.54 -0.75 4.76 4.63 1nliA1 ASN 110 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 1nliA1 ASN 110 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.81 1nliA1 ASN 110 HD21 0.04 0.06 0.05 -0.04 7.03 7.14 1nliA1 ASN 110 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 1nliA1 TYR 111 H -0.01 0.23 0.17 -0.55 8.29 8.13 1nliA1 TYR 111 HA -0.02 0.13 0.35 -0.75 4.56 4.26 1nliA1 TYR 111 HB2 0.02 0.00 0.14 -0.04 3.06 3.18 1nliA1 TYR 111 HB3 0.00 0.00 -0.03 -0.04 2.98 2.91 1nliA1 TYR 111 HD2 0.01 -0.01 0.02 -0.04 7.15 7.14 1nliA1 TYR 111 HE2 0.00 0.04 -0.00 -0.04 6.85 6.85 1nliA1 GLU 112 H 0.11 0.08 -0.17 -0.55 8.60 8.07 1nliA1 GLU 112 HA 0.06 0.11 0.50 -0.75 4.29 4.20 1nliA1 GLU 112 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 1nliA1 GLU 112 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 1nliA1 GLU 112 HG2 0.09 -0.08 0.05 -0.04 2.34 2.35 1nliA1 GLU 112 HG3 0.05 0.07 0.03 -0.04 2.34 2.44 1nliA1 ARG 113 H 0.04 0.02 -0.23 -0.55 8.46 7.74 1nliA1 ARG 113 HA 0.04 0.09 0.54 -0.75 4.34 4.26 1nliA1 ARG 113 HB2 0.03 -0.10 0.11 -0.04 1.90 1.90 1nliA1 ARG 113 HB3 0.07 0.15 -0.06 -0.04 1.80 1.92 1nliA1 ARG 113 HG2 0.10 -0.14 0.11 -0.04 1.67 1.69 1nliA1 ARG 113 HG3 0.11 0.09 0.10 -0.04 1.67 1.94 1nliA1 ARG 113 HD2 0.05 -0.05 0.03 -0.04 3.22 3.21 1nliA1 ARG 113 HD3 0.06 0.06 0.04 -0.04 3.22 3.35 1nliA1 LEU 114 H -0.01 0.56 -0.12 -0.55 8.37 8.26 1nliA1 LEU 114 HA -0.29 0.04 0.48 -0.75 4.35 3.83 1nliA1 LEU 114 HB2 0.08 -0.01 0.04 -0.04 1.64 1.71 1nliA1 LEU 114 HB3 -0.00 0.03 -0.08 -0.04 1.64 1.55 1nliA1 LEU 114 HG -0.07 0.08 -0.12 -0.04 1.64 1.50 1nliA1 LEU 114 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1nliA1 LEU 114 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 1nliA1 GLN 115 H 0.02 0.54 -0.13 -0.55 8.47 8.36 1nliA1 GLN 115 HA -0.02 0.14 0.54 -0.75 4.36 4.27 1nliA1 GLN 115 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 1nliA1 GLN 115 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.89 1nliA1 GLN 115 HG2 -0.04 0.07 0.16 -0.04 2.40 2.55 1nliA1 GLN 115 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 1nliA1 GLN 115 HE21 -0.03 -0.07 -0.08 -0.04 6.97 6.75 1nliA1 GLN 115 HE22 0.05 0.38 -0.21 -0.04 7.69 7.87 1nliA1 THR 116 H 0.00 0.43 -0.17 -0.55 8.28 7.99 1nliA1 THR 116 HA 0.01 0.01 0.53 -0.75 4.39 4.19 1nliA1 THR 116 HB 0.02 0.13 0.21 -0.04 4.32 4.64 1nliA1 THR 116 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1nliA1 ALA 117 H -0.05 0.50 -0.19 -0.55 8.40 8.12 1nliA1 ALA 117 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1nliA1 ALA 117 HB3 -0.15 -0.00 0.07 -0.04 1.41 1.29 1nliA1 ALA 118 H -0.05 0.42 -0.26 -0.55 8.40 7.97 1nliA1 ALA 118 HA -0.02 0.04 0.56 -0.75 4.34 4.16 1nliA1 ALA 118 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 1nliA1 GLY 119 H -0.01 0.37 -0.32 -0.55 8.43 7.92 1nliA1 GLY 119 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.81 1nliA1 GLY 119 HA3 -0.00 0.05 0.58 -0.51 4.01 4.13 1nliA1 LYS 120 H -0.02 0.39 -0.06 -0.55 8.42 8.18 1nliA1 LYS 120 HA -0.02 0.08 0.70 -0.75 4.32 4.33 1nliA1 LYS 120 HB2 -0.03 -0.06 -0.22 -0.04 1.87 1.53 1nliA1 LYS 120 HB3 -0.03 -0.00 -0.12 -0.04 1.79 1.60 1nliA1 LYS 120 HG2 -0.02 0.06 -0.11 -0.04 1.46 1.35 1nliA1 LYS 120 HG3 -0.02 0.17 -0.49 -0.04 1.46 1.08 1nliA1 LYS 120 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1nliA1 LYS 120 HD3 -0.02 -0.07 -0.13 -0.04 1.68 1.42 1nliA1 LYS 120 HE2 -0.03 -0.06 -0.22 -0.04 2.99 2.64 1nliA1 LYS 120 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1nliA1 ILE 121 H -0.03 0.14 0.09 -0.55 8.25 7.90 1nliA1 ILE 121 HA -0.04 0.16 0.71 -0.75 4.18 4.25 1nliA1 ILE 121 HB -0.05 -0.07 0.07 -0.04 1.89 1.81 1nliA1 ILE 121 HG12 -0.03 0.08 0.05 -0.04 1.49 1.55 1nliA1 ILE 121 HG13 -0.04 -0.22 -0.22 -0.04 1.21 0.68 1nliA1 ILE 121 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 1nliA1 ILE 121 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.80 1nliA1 ARG 122 H -0.10 0.14 0.13 -0.55 8.46 8.08 1nliA1 ARG 122 HA -0.10 0.14 0.31 -0.75 4.34 3.93 1nliA1 ARG 122 HB2 -0.17 -0.08 0.12 -0.04 1.90 1.73 1nliA1 ARG 122 HB3 -0.17 0.07 -0.06 -0.04 1.80 1.60 1nliA1 ARG 122 HG2 -0.24 0.08 0.02 -0.04 1.67 1.49 1nliA1 ARG 122 HG3 -0.24 -0.02 0.08 -0.04 1.67 1.45 1nliA1 ARG 122 HD2 -0.47 0.02 -0.01 -0.04 3.22 2.71 1nliA1 ARG 122 HD3 -1.36 0.01 0.01 -0.04 3.22 1.84 1nliA1 GLU 123 H -0.07 0.01 -0.22 -0.55 8.60 7.76 1nliA1 GLU 123 HA -0.07 0.19 0.38 -0.75 4.29 4.02 1nliA1 GLU 123 HB2 -0.04 -0.06 -0.03 -0.04 2.09 1.92 1nliA1 GLU 123 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.96 1nliA1 GLU 123 HG2 -0.04 0.17 -0.07 -0.04 2.34 2.37 1nliA1 GLU 123 HG3 -0.05 -0.11 -0.03 -0.04 2.34 2.12 1nliA1 ASN 124 H -0.06 0.41 -0.45 -0.55 8.53 7.89 1nliA1 ASN 124 HA -0.05 0.20 0.88 -0.75 4.76 5.04 1nliA1 ASN 124 HB2 -0.04 -0.00 0.05 -0.04 2.88 2.86 1nliA1 ASN 124 HB3 -0.03 0.01 0.15 -0.04 2.79 2.88 1nliA1 ASN 124 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 1nliA1 ASN 124 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.64 1nliA1 ILE 125 H -0.08 0.46 -0.24 -0.55 8.25 7.83 1nliA1 ILE 125 HA -0.06 0.20 0.84 -0.75 4.18 4.40 1nliA1 ILE 125 HB -0.08 -0.00 0.08 -0.04 1.89 1.85 1nliA1 ILE 125 HG12 -0.04 0.03 -0.17 -0.04 1.49 1.27 1nliA1 ILE 125 HG13 -0.05 0.02 -0.31 -0.04 1.21 0.83 1nliA1 ILE 125 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.72 1nliA1 ILE 125 HD13 -0.04 -0.03 -0.20 -0.04 0.88 0.57 1nliA1 PRO 126 HA -0.18 0.18 0.45 -0.51 4.44 4.39 1nliA1 PRO 126 HB2 -0.05 -0.05 -0.01 -0.04 2.28 2.13 1nliA1 PRO 126 HB3 -0.06 -0.03 0.01 -0.04 2.02 1.90 1nliA1 PRO 126 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.98 1nliA1 PRO 126 HG3 -0.05 0.03 -0.03 -0.04 2.03 1.95 1nliA1 PRO 126 HD2 -0.05 0.04 0.18 -0.04 3.68 3.81 1nliA1 PRO 126 HD3 -0.05 0.36 0.22 -0.04 3.65 4.14 1nliA1 LEU 127 H -0.41 0.70 0.41 -0.55 8.37 8.52 1nliA1 LEU 127 HA -0.11 0.16 0.77 -0.75 4.35 4.42 1nliA1 LEU 127 HB2 -0.84 -0.00 -0.01 -0.04 1.64 0.74 1nliA1 LEU 127 HB3 -0.14 -0.15 0.12 -0.04 1.64 1.43 1nliA1 LEU 127 HG -0.26 0.21 -0.23 -0.04 1.64 1.32 1nliA1 LEU 127 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 1nliA1 LEU 127 HD23 -0.07 0.04 0.00 -0.04 0.89 0.82 1nliA1 GLY 128 H 0.03 0.11 0.14 -0.55 8.43 8.18 1nliA1 GLY 128 HA2 0.10 0.25 0.58 -0.51 4.01 4.44 1nliA1 GLY 128 HA3 0.14 0.23 0.90 -0.51 4.01 4.76 1nliA1 LEU 129 H -0.01 0.79 0.34 -0.55 8.37 8.93 1nliA1 LEU 129 HA -0.01 -0.05 0.46 -0.75 4.35 4.00 1nliA1 LEU 129 HB2 0.06 0.22 0.30 -0.04 1.64 2.18 1nliA1 LEU 129 HB3 0.10 -0.10 0.09 -0.04 1.64 1.69 1nliA1 LEU 129 HG -0.10 0.22 0.06 -0.04 1.64 1.79 1nliA1 LEU 129 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 1nliA1 LEU 129 HD23 -0.30 -0.04 -0.07 -0.04 0.89 0.44 1nliA1 PRO 130 HA 0.10 0.01 0.47 -0.51 4.44 4.50 1nliA1 PRO 130 HB2 0.07 0.02 -0.23 -0.04 2.28 2.09 1nliA1 PRO 130 HB3 0.15 0.01 -0.03 -0.04 2.02 2.12 1nliA1 PRO 130 HG2 0.07 -0.03 -0.46 -0.04 2.03 1.56 1nliA1 PRO 130 HG3 0.14 0.16 -0.05 -0.04 2.03 2.24 1nliA1 PRO 130 HD2 0.06 0.16 -0.21 -0.04 3.68 3.64 1nliA1 PRO 130 HD3 0.06 0.27 -0.01 -0.04 3.65 3.93 1nliA1 ALA 131 H 0.01 0.27 -0.59 -0.55 8.40 7.55 1nliA1 ALA 131 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1nliA1 ALA 131 HB3 -0.03 0.07 -0.16 -0.04 1.41 1.24 1nliA1 LEU 132 H -0.02 0.46 -0.17 -0.55 8.37 8.09 1nliA1 LEU 132 HA -0.02 0.03 0.35 -0.75 4.35 3.95 1nliA1 LEU 132 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1nliA1 LEU 132 HB3 0.01 0.14 0.11 -0.04 1.64 1.86 1nliA1 LEU 132 HG 0.02 -0.06 -0.24 -0.04 1.64 1.32 1nliA1 LEU 132 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 1nliA1 LEU 132 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 1nliA1 ASP 133 H -0.14 0.59 -0.07 -0.55 8.40 8.23 1nliA1 ASP 133 HA -0.27 -0.04 0.55 -0.75 4.63 4.12 1nliA1 ASP 133 HB2 -0.98 -0.02 0.14 -0.04 2.71 1.82 1nliA1 ASP 133 HB3 -0.25 0.21 0.20 -0.04 2.70 2.82 1nliA1 SER 134 H -0.05 0.60 -0.15 -0.55 8.46 8.31 1nliA1 SER 134 HA -0.02 -0.03 0.43 -0.75 4.49 4.12 1nliA1 SER 134 HB2 -0.01 0.11 0.07 -0.04 3.95 4.07 1nliA1 SER 134 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.87 1nliA1 ALA 135 H -0.04 0.59 -0.23 -0.55 8.40 8.17 1nliA1 ALA 135 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1nliA1 ALA 135 HB3 -0.04 0.05 0.08 -0.04 1.41 1.45 1nliA1 ILE 136 H -0.07 0.57 -0.20 -0.55 8.25 8.00 1nliA1 ILE 136 HA -0.10 0.01 0.36 -0.75 4.18 3.70 1nliA1 ILE 136 HB -0.11 0.10 0.19 -0.04 1.89 2.03 1nliA1 ILE 136 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.27 1nliA1 ILE 136 HG13 -0.07 0.09 0.01 -0.04 1.21 1.20 1nliA1 ILE 136 HG23 -0.11 -0.04 -0.16 -0.04 0.93 0.58 1nliA1 ILE 136 HD13 -0.10 -0.04 -0.25 -0.04 0.88 0.45 1nliA1 THR 137 H -0.04 0.51 -0.10 -0.55 8.28 8.10 1nliA1 THR 137 HA 0.05 -0.03 0.32 -0.75 4.39 3.98 1nliA1 THR 137 HB 0.04 0.17 0.12 -0.04 4.32 4.61 1nliA1 THR 137 HG23 0.21 -0.01 -0.10 -0.04 1.22 1.28 1nliA1 THR 138 H 0.02 0.63 -0.18 -0.55 8.28 8.20 1nliA1 THR 138 HA 0.08 0.03 0.32 -0.75 4.39 4.07 1nliA1 THR 138 HB -0.02 0.09 0.13 -0.04 4.32 4.48 1nliA1 THR 138 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1nliA1 LEU 139 H -0.06 0.58 -0.24 -0.55 8.37 8.11 1nliA1 LEU 139 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 1nliA1 LEU 139 HB2 -0.32 0.10 0.01 -0.04 1.64 1.40 1nliA1 LEU 139 HB3 -0.92 -0.07 -0.09 -0.04 1.64 0.52 1nliA1 LEU 139 HG -0.16 0.09 -0.06 -0.04 1.64 1.48 1nliA1 LEU 139 HD13 -0.44 -0.02 -0.22 -0.04 0.93 0.21 1nliA1 LEU 139 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1nliA1 PHE 140 H 0.08 0.54 -0.22 -0.55 8.34 8.18 1nliA1 PHE 140 HA -0.08 -0.01 0.40 -0.75 4.62 4.19 1nliA1 PHE 140 HB2 -0.17 0.02 -0.06 -0.04 3.15 2.90 1nliA1 PHE 140 HB3 -0.34 0.05 0.05 -0.04 3.06 2.78 1nliA1 PHE 140 HD2 -0.99 0.09 -0.18 -0.04 7.28 6.16 1nliA1 PHE 140 HE2 -0.19 0.02 0.05 -0.04 7.38 7.22 1nliA1 PHE 140 HZ -0.08 -0.00 0.03 -0.04 7.32 7.23 1nliA1 TYR 141 H 0.12 0.55 -0.28 -0.55 8.29 8.12 1nliA1 TYR 141 HA 0.03 0.09 0.75 -0.75 4.56 4.67 1nliA1 TYR 141 HB2 0.08 0.07 0.12 -0.04 3.06 3.29 1nliA1 TYR 141 HB3 0.06 -0.04 0.10 -0.04 2.98 3.06 1nliA1 TYR 141 HD2 0.11 0.08 -0.00 -0.04 7.15 7.29 1nliA1 TYR 141 HE2 0.14 -0.05 -0.04 -0.04 6.85 6.86 1nliA1 TYR 142 H 0.14 0.20 -0.30 -0.55 8.29 7.77 1nliA1 TYR 142 HA -0.03 0.11 0.20 -0.75 4.56 4.09 1nliA1 TYR 142 HB2 -0.36 0.17 0.04 -0.04 3.06 2.86 1nliA1 TYR 142 HB3 0.03 -0.05 0.03 -0.04 2.98 2.95 1nliA1 TYR 142 HD2 -0.06 0.04 -0.14 -0.04 7.15 6.95 1nliA1 TYR 142 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 1nliA1 ASN 143 H -0.47 0.22 0.07 -0.55 8.53 7.81 1nliA1 ASN 143 HA -0.21 0.10 0.78 -0.75 4.76 4.68 1nliA1 ASN 143 HB2 -0.05 0.26 -0.08 -0.04 2.88 2.98 1nliA1 ASN 143 HB3 -0.11 -0.02 0.14 -0.04 2.79 2.76 1nliA1 ASN 143 HD21 -0.03 -0.00 0.01 -0.04 7.03 6.96 1nliA1 ASN 143 HD22 -0.05 0.10 0.11 -0.04 7.74 7.86 1nliA1 ALA 144 H -0.29 0.25 0.10 -0.55 8.40 7.92 1nliA1 ALA 144 HA -0.40 0.05 0.32 -0.75 4.34 3.55 1nliA1 ALA 144 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1nliA1 ASN 145 H -0.09 0.09 -0.22 -0.55 8.53 7.76 1nliA1 ASN 145 HA 0.00 0.15 0.32 -0.75 4.76 4.49 1nliA1 ASN 145 HB2 -0.03 0.04 -0.10 -0.04 2.88 2.75 1nliA1 ASN 145 HB3 -0.01 0.07 0.11 -0.04 2.79 2.92 1nliA1 ASN 145 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1nliA1 ASN 145 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1nliA1 SER 146 H -0.11 0.44 -0.29 -0.55 8.46 7.96 1nliA1 SER 146 HA -0.03 0.22 0.94 -0.75 4.49 4.87 1nliA1 SER 146 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 1nliA1 SER 146 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 1nliA1 ALA 147 H -0.07 0.35 -0.04 -0.55 8.40 8.08 1nliA1 ALA 147 HA -0.01 0.08 0.22 -0.75 4.34 3.88 1nliA1 ALA 147 HB3 0.06 0.03 -0.01 -0.04 1.41 1.45 1nliA1 ALA 148 H 0.05 0.25 -0.21 -0.55 8.40 7.95 1nliA1 ALA 148 HA 0.00 0.04 0.29 -0.75 4.34 3.92 1nliA1 ALA 148 HB3 -0.20 0.05 -0.07 -0.04 1.41 1.15 1nliA1 SER 149 H -0.01 0.20 -0.29 -0.55 8.46 7.82 1nliA1 SER 149 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1nliA1 SER 149 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 1nliA1 SER 149 HB3 -0.02 0.10 0.06 -0.04 3.93 4.04 1nliA1 ALA 150 H -0.01 0.37 -0.26 -0.55 8.40 7.95 1nliA1 ALA 150 HA -0.02 0.03 0.32 -0.75 4.34 3.91 1nliA1 ALA 150 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1nliA1 LEU 151 H 0.04 0.57 -0.24 -0.55 8.37 8.19 1nliA1 LEU 151 HA 0.03 0.01 0.45 -0.75 4.35 4.08 1nliA1 LEU 151 HB2 0.16 0.12 0.10 -0.04 1.64 1.99 1nliA1 LEU 151 HB3 0.28 -0.07 -0.02 -0.04 1.64 1.79 1nliA1 LEU 151 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 1nliA1 LEU 151 HD13 0.29 -0.02 -0.17 -0.04 0.93 0.98 1nliA1 LEU 151 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 1nliA1 MET 152 H 0.06 0.47 -0.30 -0.55 8.47 8.15 1nliA1 MET 152 HA 0.16 -0.02 0.49 -0.75 4.52 4.41 1nliA1 MET 152 HB2 0.04 0.19 0.13 -0.04 2.15 2.47 1nliA1 MET 152 HB3 0.05 -0.05 -0.03 -0.04 2.03 1.96 1nliA1 MET 152 HG2 0.31 -0.08 -0.02 -0.04 2.63 2.80 1nliA1 MET 152 HG3 0.10 0.09 -0.06 -0.04 2.56 2.65 1nliA1 MET 152 HE3 -0.01 0.06 -0.25 -0.04 2.10 1.86 1nliA1 VAL 153 H 0.01 0.50 -0.13 -0.55 8.24 8.07 1nliA1 VAL 153 HA -0.01 0.03 0.47 -0.75 4.13 3.87 1nliA1 VAL 153 HB -0.01 0.10 0.12 -0.04 2.12 2.28 1nliA1 VAL 153 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 1nliA1 VAL 153 HG23 -0.03 0.08 -0.03 -0.04 0.95 0.93 1nliA1 LEU 154 H 0.01 0.60 -0.19 -0.55 8.37 8.25 1nliA1 LEU 154 HA 0.03 0.01 0.30 -0.75 4.35 3.93 1nliA1 LEU 154 HB2 -0.03 0.10 0.06 -0.04 1.64 1.73 1nliA1 LEU 154 HB3 0.03 0.11 0.12 -0.04 1.64 1.86 1nliA1 LEU 154 HG 0.04 -0.04 -0.21 -0.04 1.64 1.39 1nliA1 LEU 154 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1nliA1 LEU 154 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.65 1nliA1 ILE 155 H 0.07 0.62 -0.19 -0.55 8.25 8.20 1nliA1 ILE 155 HA 0.01 -0.02 0.42 -0.75 4.18 3.84 1nliA1 ILE 155 HB 0.11 0.11 0.21 -0.04 1.89 2.28 1nliA1 ILE 155 HG12 -0.01 -0.09 0.10 -0.04 1.49 1.44 1nliA1 ILE 155 HG13 0.10 0.10 0.09 -0.04 1.21 1.46 1nliA1 ILE 155 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.67 1nliA1 ILE 155 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1nliA1 GLN 156 H 0.08 0.55 -0.18 -0.55 8.47 8.37 1nliA1 GLN 156 HA 0.06 -0.07 0.35 -0.75 4.36 3.95 1nliA1 GLN 156 HB2 0.02 0.18 0.14 -0.04 2.15 2.45 1nliA1 GLN 156 HB3 0.03 -0.07 0.03 -0.04 2.02 1.97 1nliA1 GLN 156 HG2 0.08 -0.08 0.00 -0.04 2.40 2.36 1nliA1 GLN 156 HG3 0.15 0.06 0.07 -0.04 2.39 2.63 1nliA1 GLN 156 HE21 -0.08 0.02 -0.09 -0.04 6.97 6.78 1nliA1 GLN 156 HE22 -0.00 0.31 -0.20 -0.04 7.69 7.75 1nliA1 SER 157 H 0.06 0.46 -0.43 -0.55 8.46 8.01 1nliA1 SER 157 HA 0.13 0.03 0.32 -0.75 4.49 4.21 1nliA1 SER 157 HB2 0.10 0.09 0.02 -0.04 3.95 4.12 1nliA1 SER 157 HB3 0.16 -0.07 0.04 -0.04 3.93 4.01 1nliA1 THR 158 H 0.05 0.24 -0.48 -0.55 8.28 7.54 1nliA1 THR 158 HA -0.01 0.19 0.85 -0.75 4.39 4.66 1nliA1 THR 158 HB 0.07 0.02 -0.01 -0.04 4.32 4.36 1nliA1 THR 158 HG23 0.24 0.01 -0.21 -0.04 1.22 1.23 1nliA1 SER 159 H -0.04 0.19 0.19 -0.55 8.46 8.25 1nliA1 SER 159 HA -0.17 0.09 0.35 -0.75 4.49 4.01 1nliA1 SER 159 HB2 -0.17 -0.03 0.19 -0.04 3.95 3.90 1nliA1 SER 159 HB3 -0.29 0.02 0.02 -0.04 3.93 3.63 1nliA1 ALA 160 H -0.06 0.51 -0.02 -0.55 8.40 8.28 1nliA1 ALA 160 HA -0.15 0.06 0.42 -0.75 4.34 3.92 1nliA1 ALA 160 HB3 0.05 0.02 0.07 -0.04 1.41 1.52 1nliA1 ALA 161 H -0.02 0.23 -0.40 -0.55 8.40 7.67 1nliA1 ALA 161 HA 0.04 -0.10 0.39 -0.75 4.34 3.92 1nliA1 ALA 161 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31 1nliA1 ALA 162 H -0.16 0.56 -0.24 -0.55 8.40 8.01 1nliA1 ALA 162 HA -0.19 0.04 0.40 -0.75 4.34 3.84 1nliA1 ALA 162 HB3 -0.21 0.03 -0.03 -0.04 1.41 1.16 1nliA1 ARG 163 H -0.27 0.33 -0.35 -0.55 8.46 7.63 1nliA1 ARG 163 HA -0.32 0.08 0.56 -0.75 4.34 3.90 1nliA1 ARG 163 HB2 -0.55 0.06 0.13 -0.04 1.90 1.50 1nliA1 ARG 163 HB3 -1.20 -0.10 0.07 -0.04 1.80 0.54 1nliA1 ARG 163 HG2 -1.47 -0.03 -0.05 -0.04 1.67 0.08 1nliA1 ARG 163 HG3 -0.69 0.18 0.00 -0.04 1.67 1.12 1nliA1 ARG 163 HD2 -0.73 -0.06 -0.11 -0.04 3.22 2.28 1nliA1 ARG 163 HD3 -2.09 -0.10 -0.02 -0.04 3.22 0.97 1nliA1 TYR 164 H -0.01 0.43 -0.27 -0.55 8.29 7.89 1nliA1 TYR 164 HA 0.05 0.23 0.98 -0.75 4.56 5.06 1nliA1 TYR 164 HB2 0.05 0.03 0.10 -0.04 3.06 3.20 1nliA1 TYR 164 HB3 0.12 -0.22 -0.06 -0.04 2.98 2.78 1nliA1 TYR 164 HD2 0.03 0.03 -0.09 -0.04 7.15 7.07 1nliA1 TYR 164 HE2 0.10 0.01 -0.11 -0.04 6.85 6.81 1nliA1 LYS 165 H 0.14 0.79 0.18 -0.55 8.42 8.97 1nliA1 LYS 165 HA 0.05 0.10 0.41 -0.75 4.32 4.14 1nliA1 LYS 165 HB2 0.12 0.01 0.13 -0.04 1.87 2.08 1nliA1 LYS 165 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 1nliA1 LYS 165 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 1nliA1 LYS 165 HG3 0.05 0.19 0.02 -0.04 1.46 1.69 1nliA1 LYS 165 HD2 0.06 -0.01 -0.17 -0.04 1.69 1.53 1nliA1 LYS 165 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.55 1nliA1 LYS 165 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1nliA1 LYS 165 HE3 0.03 0.14 -0.09 -0.04 2.99 3.04 1nliA1 PHE 166 H 0.31 0.11 -0.22 -0.55 8.34 7.99 1nliA1 PHE 166 HA 0.03 0.08 0.32 -0.75 4.62 4.29 1nliA1 PHE 166 HB2 0.03 0.07 0.08 -0.04 3.15 3.28 1nliA1 PHE 166 HB3 0.01 -0.02 0.02 -0.04 3.06 3.03 1nliA1 PHE 166 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.15 1nliA1 PHE 166 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.21 1nliA1 PHE 166 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1nliA1 ILE 167 H 0.22 0.21 -0.25 -0.55 8.25 7.89 1nliA1 ILE 167 HA -0.06 -0.04 0.46 -0.75 4.18 3.79 1nliA1 ILE 167 HB 0.16 0.27 0.05 -0.04 1.89 2.33 1nliA1 ILE 167 HG12 0.14 -0.10 -0.03 -0.04 1.49 1.47 1nliA1 ILE 167 HG13 0.21 -0.10 -0.04 -0.04 1.21 1.23 1nliA1 ILE 167 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.77 1nliA1 ILE 167 HD13 0.10 0.04 -0.02 -0.04 0.88 0.95 1nliA1 GLU 168 H 0.06 0.59 -0.00 -0.55 8.60 8.71 1nliA1 GLU 168 HA 0.18 0.01 0.42 -0.75 4.29 4.14 1nliA1 GLU 168 HB2 -0.03 0.26 0.09 -0.04 2.09 2.37 1nliA1 GLU 168 HB3 0.02 0.10 0.17 -0.04 1.99 2.24 1nliA1 GLU 168 HG2 0.05 -0.10 -0.28 -0.04 2.34 1.97 1nliA1 GLU 168 HG3 -0.17 -0.01 -0.05 -0.04 2.34 2.07 1nliA1 GLN 169 H -0.03 0.65 -0.16 -0.55 8.47 8.38 1nliA1 GLN 169 HA -0.01 0.00 0.38 -0.75 4.36 3.98 1nliA1 GLN 169 HB2 -0.10 0.08 0.13 -0.04 2.15 2.23 1nliA1 GLN 169 HB3 -0.07 -0.07 0.03 -0.04 2.02 1.87 1nliA1 GLN 169 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1nliA1 GLN 169 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 1nliA1 GLN 169 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1nliA1 GLN 169 HE22 0.02 0.00 -0.02 -0.04 7.69 7.66 1nliA1 GLN 170 H -0.27 0.46 -0.17 -0.55 8.47 7.94 1nliA1 GLN 170 HA -0.37 0.02 0.32 -0.75 4.36 3.58 1nliA1 GLN 170 HB2 -0.27 0.06 0.15 -0.04 2.15 2.05 1nliA1 GLN 170 HB3 -0.39 -0.06 0.00 -0.04 2.02 1.53 1nliA1 GLN 170 HG2 -1.12 0.21 0.07 -0.04 2.40 1.53 1nliA1 GLN 170 HG3 -0.91 -0.14 -0.01 -0.04 2.39 1.29 1nliA1 GLN 170 HE21 -0.18 -0.00 -0.03 -0.04 6.97 6.73 1nliA1 GLN 170 HE22 -0.41 0.02 -0.03 -0.04 7.69 7.23 1nliA1 ILE 171 H -0.03 0.62 -0.07 -0.55 8.25 8.22 1nliA1 ILE 171 HA 0.15 -0.03 0.50 -0.75 4.18 4.05 1nliA1 ILE 171 HB 0.03 0.17 0.13 -0.04 1.89 2.17 1nliA1 ILE 171 HG12 0.19 -0.14 -0.03 -0.04 1.49 1.47 1nliA1 ILE 171 HG13 0.14 0.05 0.04 -0.04 1.21 1.40 1nliA1 ILE 171 HG23 -0.23 -0.05 -0.11 -0.04 0.93 0.49 1nliA1 ILE 171 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.75 1nliA1 GLY 172 H -0.05 0.69 -0.08 -0.55 8.43 8.44 1nliA1 GLY 172 HA2 -0.43 0.00 0.33 -0.51 4.01 3.40 1nliA1 GLY 172 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 1nliA1 LYS 173 H -0.12 0.44 -0.31 -0.55 8.42 7.88 1nliA1 LYS 173 HA -0.05 -0.05 0.47 -0.75 4.32 3.93 1nliA1 LYS 173 HB2 -0.19 0.28 0.15 -0.04 1.87 2.07 1nliA1 LYS 173 HB3 -0.18 -0.04 -0.10 -0.04 1.79 1.42 1nliA1 LYS 173 HG2 -0.07 -0.09 0.09 -0.04 1.46 1.35 1nliA1 LYS 173 HG3 -0.11 0.08 0.05 -0.04 1.46 1.45 1nliA1 LYS 173 HD2 -0.13 -0.04 -0.02 -0.04 1.69 1.46 1nliA1 LYS 173 HD3 -0.10 -0.04 -0.00 -0.04 1.68 1.50 1nliA1 LYS 173 HE2 -0.23 0.07 -0.05 -0.04 2.99 2.74 1nliA1 LYS 173 HE3 -0.30 0.04 -0.00 -0.04 2.99 2.68 1nliA1 ARG 174 H -0.12 0.40 -0.38 -0.55 8.46 7.80 1nliA1 ARG 174 HA -0.04 0.02 0.72 -0.75 4.34 4.28 1nliA1 ARG 174 HB2 0.02 0.12 0.31 -0.04 1.90 2.31 1nliA1 ARG 174 HB3 0.07 0.25 0.25 -0.04 1.80 2.32 1nliA1 ARG 174 HG2 0.25 -0.02 -0.12 -0.04 1.67 1.75 1nliA1 ARG 174 HG3 0.07 -0.06 -0.37 -0.04 1.67 1.27 1nliA1 ARG 174 HD2 -0.14 -0.01 -0.15 -0.04 3.22 2.87 1nliA1 ARG 174 HD3 -0.16 -0.03 -0.29 -0.04 3.22 2.71 1nliA1 VAL 175 H -0.01 0.21 0.16 -0.55 8.24 8.06 1nliA1 VAL 175 HA 0.04 0.12 0.54 -0.75 4.13 4.08 1nliA1 VAL 175 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 1nliA1 VAL 175 HG13 0.05 0.01 -0.07 -0.04 0.97 0.91 1nliA1 VAL 175 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1nliA1 ASP 176 H 0.01 0.02 0.14 -0.55 8.40 8.02 1nliA1 ASP 176 HA 0.03 0.24 0.90 -0.75 4.63 5.04 1nliA1 ASP 176 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.72 1nliA1 ASP 176 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 1nliA1 LYS 177 H 0.03 0.12 -0.11 -0.55 8.42 7.91 1nliA1 LYS 177 HA 0.03 0.18 0.70 -0.75 4.32 4.48 1nliA1 LYS 177 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 1nliA1 LYS 177 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 1nliA1 LYS 177 HG2 0.01 0.15 -0.07 -0.04 1.46 1.50 1nliA1 LYS 177 HG3 0.00 -0.13 -0.23 -0.04 1.46 1.06 1nliA1 LYS 177 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1nliA1 LYS 177 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1nliA1 LYS 177 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1nliA1 LYS 177 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 1nliA1 THR 178 H 0.05 0.19 0.17 -0.55 8.28 8.15 1nliA1 THR 178 HA 0.13 0.29 0.95 -0.75 4.39 5.00 1nliA1 THR 178 HB 0.00 0.07 0.10 -0.04 4.32 4.45 1nliA1 THR 178 HG23 0.03 -0.03 -0.30 -0.04 1.22 0.87 1nliA1 PHE 179 H 0.02 0.62 0.34 -0.55 8.34 8.78 1nliA1 PHE 179 HA -0.02 0.11 0.73 -0.75 4.62 4.69 1nliA1 PHE 179 HB2 -0.02 0.00 0.06 -0.04 3.15 3.15 1nliA1 PHE 179 HB3 -0.03 0.02 -0.27 -0.04 3.06 2.73 1nliA1 PHE 179 HD2 -0.04 0.10 -0.18 -0.04 7.28 7.12 1nliA1 PHE 179 HE2 -0.07 -0.11 -0.18 -0.04 7.38 6.98 1nliA1 PHE 179 HZ -0.08 -0.05 -0.26 -0.04 7.32 6.88 1nliA1 LEU 180 H 0.05 0.13 0.11 -0.55 8.37 8.10 1nliA1 LEU 180 HA -0.26 0.26 0.80 -0.75 4.35 4.39 1nliA1 LEU 180 HB2 -0.01 -0.12 0.10 -0.04 1.64 1.57 1nliA1 LEU 180 HB3 -0.07 0.35 0.08 -0.04 1.64 1.96 1nliA1 LEU 180 HG -0.04 -0.14 -0.13 -0.04 1.64 1.30 1nliA1 LEU 180 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1nliA1 LEU 180 HD23 -0.08 0.03 -0.36 -0.04 0.89 0.43 1nliA1 PRO 181 HA 0.03 -0.02 0.41 -0.51 4.44 4.36 1nliA1 PRO 181 HB2 -0.04 -0.03 -0.13 -0.04 2.28 2.04 1nliA1 PRO 181 HB3 -0.11 0.01 0.03 -0.04 2.02 1.91 1nliA1 PRO 181 HG2 -0.11 -0.10 -0.11 -0.04 2.03 1.67 1nliA1 PRO 181 HG3 -0.16 0.08 -0.03 -0.04 2.03 1.89 1nliA1 PRO 181 HD2 -0.18 0.20 0.16 -0.04 3.68 3.81 1nliA1 PRO 181 HD3 -0.37 0.19 0.14 -0.04 3.65 3.56 1nliA1 SER 182 H 0.18 0.08 0.18 -0.55 8.46 8.35 1nliA1 SER 182 HA 0.06 0.22 0.56 -0.75 4.49 4.57 1nliA1 SER 182 HB2 0.08 -0.03 0.14 -0.04 3.95 4.10 1nliA1 SER 182 HB3 0.13 0.17 0.15 -0.04 3.93 4.34 1nliA1 LEU 183 H 0.02 0.25 0.14 -0.55 8.37 8.23 1nliA1 LEU 183 HA -0.01 0.07 0.45 -0.75 4.35 4.11 1nliA1 LEU 183 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 1nliA1 LEU 183 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1nliA1 LEU 183 HG -0.00 0.02 0.06 -0.04 1.64 1.67 1nliA1 LEU 183 HD13 -0.00 0.03 0.01 -0.04 0.93 0.92 1nliA1 LEU 183 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.85 1nliA1 ALA 184 H 0.04 0.08 -0.36 -0.55 8.40 7.61 1nliA1 ALA 184 HA -0.09 0.36 0.45 -0.75 4.34 4.31 1nliA1 ALA 184 HB3 -0.15 0.01 -0.16 -0.04 1.41 1.07 1nliA1 ILE 185 H 0.13 0.21 -0.31 -0.55 8.25 7.72 1nliA1 ILE 185 HA 0.10 0.05 0.35 -0.75 4.18 3.93 1nliA1 ILE 185 HB 0.08 0.13 0.05 -0.04 1.89 2.11 1nliA1 ILE 185 HG12 0.28 0.00 -0.07 -0.04 1.49 1.66 1nliA1 ILE 185 HG13 0.31 -0.11 0.01 -0.04 1.21 1.38 1nliA1 ILE 185 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1nliA1 ILE 185 HD13 0.16 0.02 -0.01 -0.04 0.88 1.01 1nliA1 ILE 186 H -0.01 0.35 -0.18 -0.55 8.25 7.87 1nliA1 ILE 186 HA -0.08 0.03 0.35 -0.75 4.18 3.73 1nliA1 ILE 186 HB -0.03 0.03 0.16 -0.04 1.89 2.00 1nliA1 ILE 186 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.32 1nliA1 ILE 186 HG13 -0.11 -0.07 -0.02 -0.04 1.21 0.98 1nliA1 ILE 186 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.73 1nliA1 ILE 186 HD13 -0.09 0.03 -0.20 -0.04 0.88 0.59 1nliA1 SER 187 H -0.03 0.72 -0.14 -0.55 8.46 8.47 1nliA1 SER 187 HA -0.00 0.01 0.35 -0.75 4.49 4.09 1nliA1 SER 187 HB2 -0.02 -0.02 0.13 -0.04 3.95 3.99 1nliA1 SER 187 HB3 -0.05 0.22 0.29 -0.04 3.93 4.35 1nliA1 LEU 188 H -0.12 0.65 -0.08 -0.55 8.37 8.28 1nliA1 LEU 188 HA -0.17 0.00 0.40 -0.75 4.35 3.83 1nliA1 LEU 188 HB2 -0.37 0.06 0.13 -0.04 1.64 1.42 1nliA1 LEU 188 HB3 -1.61 -0.00 -0.01 -0.04 1.64 -0.03 1nliA1 LEU 188 HG -0.26 0.14 0.12 -0.04 1.64 1.59 1nliA1 LEU 188 HD13 -0.29 -0.04 -0.08 -0.04 0.93 0.48 1nliA1 LEU 188 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.51 1nliA1 ALA 189 H -0.02 0.50 -0.18 -0.55 8.40 8.16 1nliA1 ALA 189 HA 0.25 0.03 0.38 -0.75 4.34 4.25 1nliA1 ALA 189 HB3 0.14 0.01 0.13 -0.04 1.41 1.64 1nliA1 ASN 190 H 0.07 0.58 -0.10 -0.55 8.53 8.55 1nliA1 ASN 190 HA 0.17 -0.06 0.25 -0.75 4.76 4.37 1nliA1 ASN 190 HB2 0.06 0.14 0.17 -0.04 2.88 3.21 1nliA1 ASN 190 HB3 0.07 -0.07 0.02 -0.04 2.79 2.78 1nliA1 ASN 190 HD21 -0.00 -0.08 -0.07 -0.04 7.03 6.84 1nliA1 ASN 190 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 1nliA1 SER 191 H 0.15 0.50 -0.34 -0.55 8.46 8.23 1nliA1 SER 191 HA 0.11 0.09 0.67 -0.75 4.49 4.60 1nliA1 SER 191 HB2 0.12 0.10 0.05 -0.04 3.95 4.18 1nliA1 SER 191 HB3 0.09 -0.16 0.14 -0.04 3.93 3.97 1nliA1 TRP 192 H 0.41 0.43 -0.22 -0.55 7.97 8.05 1nliA1 TRP 192 HA 0.20 0.04 0.39 -0.75 4.62 4.50 1nliA1 TRP 192 HB2 0.26 0.11 0.16 -0.04 3.23 3.71 1nliA1 TRP 192 HB3 0.12 -0.04 0.14 -0.04 3.23 3.42 1nliA1 TRP 192 HD1 -0.22 -0.04 0.09 -0.04 7.22 7.02 1nliA1 TRP 192 HE1 -0.17 0.51 0.10 -0.04 10.20 10.60 1nliA1 TRP 192 HE3 0.12 -0.05 -0.01 -0.04 7.59 7.60 1nliA1 TRP 192 HZ2 -0.04 0.02 -0.38 -0.04 7.44 7.00 1nliA1 TRP 192 HZ3 0.20 0.05 0.05 -0.04 7.13 7.38 1nliA1 TRP 192 HH2 0.04 0.04 -0.13 -0.04 7.19 7.09 1nliA1 SER 193 H 0.18 0.18 -0.05 -0.55 8.46 8.22 1nliA1 SER 193 HA -0.44 0.08 0.46 -0.75 4.49 3.84 1nliA1 SER 193 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1nliA1 SER 193 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 1nliA1 ALA 194 H -0.01 0.12 -0.23 -0.55 8.40 7.74 1nliA1 ALA 194 HA -0.10 0.05 0.37 -0.75 4.34 3.91 1nliA1 ALA 194 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1nliA1 LEU 195 H -0.01 0.76 0.06 -0.55 8.37 8.63 1nliA1 LEU 195 HA -0.17 -0.02 0.44 -0.75 4.35 3.85 1nliA1 LEU 195 HB2 0.11 0.19 0.15 -0.04 1.64 2.05 1nliA1 LEU 195 HB3 0.07 0.00 -0.09 -0.04 1.64 1.58 1nliA1 LEU 195 HG 0.11 -0.02 0.01 -0.04 1.64 1.69 1nliA1 LEU 195 HD13 0.26 0.00 -0.07 -0.04 0.93 1.08 1nliA1 LEU 195 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.95 1nliA1 SER 196 H -0.25 0.65 -0.07 -0.55 8.46 8.25 1nliA1 SER 196 HA -0.17 0.01 0.49 -0.75 4.49 4.06 1nliA1 SER 196 HB2 -0.49 0.16 0.24 -0.04 3.95 3.82 1nliA1 SER 196 HB3 -0.36 0.20 0.10 -0.04 3.93 3.83 1nliA1 LYS 197 H -0.21 0.55 -0.14 -0.55 8.42 8.06 1nliA1 LYS 197 HA -0.14 -0.01 0.38 -0.75 4.32 3.79 1nliA1 LYS 197 HB2 -0.14 0.05 0.11 -0.04 1.87 1.85 1nliA1 LYS 197 HB3 -0.15 0.12 0.18 -0.04 1.79 1.90 1nliA1 LYS 197 HG2 -0.11 -0.06 -0.21 -0.04 1.46 1.04 1nliA1 LYS 197 HG3 -0.09 -0.05 0.05 -0.04 1.46 1.33 1nliA1 LYS 197 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 1nliA1 LYS 197 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.54 1nliA1 LYS 197 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1nliA1 LYS 197 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1nliA1 GLN 198 H -0.30 0.57 -0.13 -0.55 8.47 8.05 1nliA1 GLN 198 HA -0.29 -0.05 0.46 -0.75 4.36 3.73 1nliA1 GLN 198 HB2 -1.06 0.10 0.13 -0.04 2.15 1.28 1nliA1 GLN 198 HB3 -1.70 -0.12 0.03 -0.04 2.02 0.19 1nliA1 GLN 198 HG2 -0.29 0.20 0.07 -0.04 2.40 2.34 1nliA1 GLN 198 HG3 -0.38 0.19 0.02 -0.04 2.39 2.18 1nliA1 GLN 198 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.81 1nliA1 GLN 198 HE22 -0.11 0.07 -0.00 -0.04 7.69 7.60 1nliA1 ILE 199 H -0.26 0.66 -0.14 -0.55 8.25 7.97 1nliA1 ILE 199 HA 0.06 -0.03 0.36 -0.75 4.18 3.81 1nliA1 ILE 199 HB -0.03 0.16 0.09 -0.04 1.89 2.08 1nliA1 ILE 199 HG12 0.12 -0.09 -0.07 -0.04 1.49 1.41 1nliA1 ILE 199 HG13 -0.05 0.02 -0.02 -0.04 1.21 1.12 1nliA1 ILE 199 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.87 1nliA1 ILE 199 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 1nliA1 GLN 200 H -0.07 0.49 -0.26 -0.55 8.47 8.08 1nliA1 GLN 200 HA 0.03 0.02 0.46 -0.75 4.36 4.11 1nliA1 GLN 200 HB2 -0.07 0.17 0.21 -0.04 2.15 2.42 1nliA1 GLN 200 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.93 1nliA1 GLN 200 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 1nliA1 GLN 200 HG3 -0.03 0.06 0.00 -0.04 2.39 2.37 1nliA1 GLN 200 HE21 -0.14 0.34 0.01 -0.04 6.97 7.13 1nliA1 GLN 200 HE22 -0.13 0.32 -0.15 -0.04 7.69 7.69 1nliA1 ILE 201 H -0.06 0.47 -0.10 -0.55 8.25 8.01 1nliA1 ILE 201 HA -0.00 0.01 0.25 -0.75 4.18 3.68 1nliA1 ILE 201 HB -0.06 0.03 0.22 -0.04 1.89 2.04 1nliA1 ILE 201 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.43 1nliA1 ILE 201 HG13 -0.06 0.12 0.09 -0.04 1.21 1.31 1nliA1 ILE 201 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 1nliA1 ILE 201 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.74 1nliA1 ALA 202 H 0.05 0.55 -0.35 -0.55 8.40 8.10 1nliA1 ALA 202 HA 0.12 0.25 0.16 -0.75 4.34 4.11 1nliA1 ALA 202 HB3 0.19 -0.00 -0.21 -0.04 1.41 1.35 1nliA1 SER 203 H 0.19 0.51 -0.30 -0.55 8.46 8.32 1nliA1 SER 203 HA 0.20 -0.07 0.40 -0.75 4.49 4.27 1nliA1 SER 203 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.91 1nliA1 SER 203 HB3 0.07 -0.03 0.14 -0.04 3.93 4.07 1nliA1 THR 204 H 0.06 0.50 -0.52 -0.55 8.28 7.77 1nliA1 THR 204 HA 0.02 0.11 0.83 -0.75 4.39 4.60 1nliA1 THR 204 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 1nliA1 THR 204 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1nliA1 ASN 205 H 0.07 0.54 -0.13 -0.55 8.53 8.47 1nliA1 ASN 205 HA 0.03 0.12 0.70 -0.75 4.76 4.85 1nliA1 ASN 205 HB2 0.04 0.01 -0.19 -0.04 2.88 2.70 1nliA1 ASN 205 HB3 0.07 0.10 0.06 -0.04 2.79 2.98 1nliA1 ASN 205 HD21 0.04 -0.03 -0.18 -0.04 7.03 6.82 1nliA1 ASN 205 HD22 0.07 0.16 -0.23 -0.04 7.74 7.69 1nliA1 ASN 206 H 0.05 0.19 -0.06 -0.55 8.53 8.16 1nliA1 ASN 206 HA 0.07 0.03 0.32 -0.75 4.76 4.43 1nliA1 ASN 206 HB2 0.03 0.08 -0.13 -0.04 2.88 2.82 1nliA1 ASN 206 HB3 0.03 -0.02 0.24 -0.04 2.79 3.00 1nliA1 ASN 206 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1nliA1 ASN 206 HD22 0.03 -0.01 0.04 -0.04 7.74 7.77 1nliA1 GLY 207 H 0.12 0.55 -0.14 -0.55 8.43 8.42 1nliA1 GLY 207 HA2 0.07 -0.02 0.17 -0.51 4.01 3.72 1nliA1 GLY 207 HA3 0.02 0.04 0.42 -0.51 4.01 3.97 1nliA1 GLN 208 H 0.06 0.46 -0.33 -0.55 8.47 8.11 1nliA1 GLN 208 HA -0.04 0.02 0.87 -0.75 4.36 4.46 1nliA1 GLN 208 HB2 0.04 0.09 0.10 -0.04 2.15 2.34 1nliA1 GLN 208 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1nliA1 GLN 208 HG2 -0.03 -0.10 -0.05 -0.04 2.40 2.18 1nliA1 GLN 208 HG3 0.01 0.15 -0.07 -0.04 2.39 2.44 1nliA1 GLN 208 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 1nliA1 GLN 208 HE22 0.02 0.18 0.03 -0.04 7.69 7.88 1nliA1 PHE 209 H 0.08 0.49 0.22 -0.55 8.34 8.57 1nliA1 PHE 209 HA -0.01 0.05 0.55 -0.75 4.62 4.46 1nliA1 PHE 209 HB2 -0.02 0.05 -0.05 -0.04 3.15 3.09 1nliA1 PHE 209 HB3 -0.01 0.06 -0.13 -0.04 3.06 2.94 1nliA1 PHE 209 HD2 -0.03 0.07 -0.20 -0.04 7.28 7.08 1nliA1 PHE 209 HE2 -0.04 -0.01 -0.26 -0.04 7.38 7.02 1nliA1 PHE 209 HZ -0.03 0.01 -0.19 -0.04 7.32 7.07 1nliA1 GLU 210 H 0.05 0.08 0.14 -0.55 8.60 8.32 1nliA1 GLU 210 HA 0.05 0.17 0.71 -0.75 4.29 4.47 1nliA1 GLU 210 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 1nliA1 GLU 210 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 1nliA1 GLU 210 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.11 1nliA1 GLU 210 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 1nliA1 SER 211 H 0.03 0.09 0.04 -0.55 8.46 8.07 1nliA1 SER 211 HA 0.05 0.22 0.66 -0.75 4.49 4.67 1nliA1 SER 211 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 1nliA1 SER 211 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 1nliA1 PRO 212 HA 0.25 0.18 0.36 -0.51 4.44 4.72 1nliA1 PRO 212 HB2 0.05 -0.05 -0.16 -0.04 2.28 2.08 1nliA1 PRO 212 HB3 0.05 0.00 -0.10 -0.04 2.02 1.93 1nliA1 PRO 212 HG2 0.03 0.01 -0.00 -0.04 2.03 2.03 1nliA1 PRO 212 HG3 0.04 0.06 -0.03 -0.04 2.03 2.07 1nliA1 PRO 212 HD2 0.04 0.08 0.13 -0.04 3.68 3.88 1nliA1 PRO 212 HD3 0.05 0.20 0.12 -0.04 3.65 3.98 1nliA1 VAL 213 H 0.21 0.57 0.30 -0.55 8.24 8.78 1nliA1 VAL 213 HA 0.06 0.20 0.95 -0.75 4.13 4.58 1nliA1 VAL 213 HB 0.21 -0.09 0.12 -0.04 2.12 2.31 1nliA1 VAL 213 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 1nliA1 VAL 213 HG23 0.01 0.02 -0.17 -0.04 0.95 0.78 1nliA1 VAL 214 H 0.04 0.20 0.10 -0.55 8.24 8.03 1nliA1 VAL 214 HA 0.02 0.29 0.97 -0.75 4.13 4.65 1nliA1 VAL 214 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1nliA1 VAL 214 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1nliA1 VAL 214 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1nliA1 LEU 215 H 0.01 0.63 0.41 -0.55 8.37 8.86 1nliA1 LEU 215 HA -0.00 0.19 0.85 -0.75 4.35 4.63 1nliA1 LEU 215 HB2 -0.02 -0.06 -0.07 -0.04 1.64 1.45 1nliA1 LEU 215 HB3 -0.04 0.01 -0.07 -0.04 1.64 1.50 1nliA1 LEU 215 HG 0.04 0.04 -0.40 -0.04 1.64 1.28 1nliA1 LEU 215 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1nliA1 LEU 215 HD23 0.03 0.05 -0.16 -0.04 0.89 0.76 1nliA1 ILE 216 H -0.04 0.19 0.11 -0.55 8.25 7.96 1nliA1 ILE 216 HA -0.03 0.35 0.92 -0.75 4.18 4.66 1nliA1 ILE 216 HB -0.03 -0.02 -0.09 -0.04 1.89 1.71 1nliA1 ILE 216 HG12 -0.01 0.07 -0.13 -0.04 1.49 1.37 1nliA1 ILE 216 HG13 -0.02 -0.06 -0.34 -0.04 1.21 0.75 1nliA1 ILE 216 HG23 -0.02 0.04 -0.26 -0.04 0.93 0.65 1nliA1 ILE 216 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1nliA1 ASN 217 H -0.05 0.61 0.11 -0.55 8.53 8.65 1nliA1 ASN 217 HA -0.17 0.17 0.53 -0.75 4.76 4.54 1nliA1 ASN 217 HB2 -0.10 -0.04 0.12 -0.04 2.88 2.82 1nliA1 ASN 217 HB3 -0.07 0.07 -0.02 -0.04 2.79 2.73 1nliA1 ASN 217 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 1nliA1 ASN 217 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1nliA1 ALA 218 H -0.19 0.21 0.14 -0.55 8.40 8.01 1nliA1 ALA 218 HA -0.05 0.05 0.37 -0.75 4.34 3.95 1nliA1 ALA 218 HB3 -0.08 0.04 0.10 -0.04 1.41 1.44 1nliA1 GLN 219 H -0.04 0.01 -0.32 -0.55 8.47 7.57 1nliA1 GLN 219 HA 0.00 0.29 0.90 -0.75 4.36 4.79 1nliA1 GLN 219 HB2 -0.02 -0.08 0.02 -0.04 2.15 2.03 1nliA1 GLN 219 HB3 -0.01 0.08 0.17 -0.04 2.02 2.22 1nliA1 GLN 219 HG2 0.00 0.08 0.00 -0.04 2.40 2.44 1nliA1 GLN 219 HG3 -0.01 -0.09 -0.10 -0.04 2.39 2.16 1nliA1 GLN 219 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1nliA1 GLN 219 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1nliA1 ASN 220 H -0.02 0.46 -0.41 -0.55 8.53 8.02 1nliA1 ASN 220 HA -0.01 0.03 0.21 -0.75 4.76 4.23 1nliA1 ASN 220 HB2 0.00 0.22 -0.11 -0.04 2.88 2.95 1nliA1 ASN 220 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.91 1nliA1 ASN 220 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1nliA1 ASN 220 HD22 0.01 0.07 -0.10 -0.04 7.74 7.68 1nliA1 GLN 221 H -0.02 -0.09 -0.47 -0.55 8.47 7.34 1nliA1 GLN 221 HA -0.01 0.15 0.57 -0.75 4.36 4.31 1nliA1 GLN 221 HB2 -0.02 -0.16 -0.02 -0.04 2.15 1.90 1nliA1 GLN 221 HB3 -0.02 0.12 -0.07 -0.04 2.02 2.02 1nliA1 GLN 221 HG2 -0.01 0.07 -0.03 -0.04 2.40 2.39 1nliA1 GLN 221 HG3 -0.01 0.06 -0.12 -0.04 2.39 2.28 1nliA1 GLN 221 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1nliA1 GLN 221 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1nliA1 ARG 222 H -0.01 0.17 0.17 -0.55 8.46 8.24 1nliA1 ARG 222 HA -0.02 0.22 0.89 -0.75 4.34 4.68 1nliA1 ARG 222 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.02 1nliA1 ARG 222 HB3 -0.01 0.03 -0.00 -0.04 1.80 1.78 1nliA1 ARG 222 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.62 1nliA1 ARG 222 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 1nliA1 ARG 222 HD2 -0.01 -0.03 -0.26 -0.04 3.22 2.88 1nliA1 ARG 222 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1nliA1 VAL 223 H -0.01 0.80 0.37 -0.55 8.24 8.85 1nliA1 VAL 223 HA -0.01 0.19 0.88 -0.75 4.13 4.43 1nliA1 VAL 223 HB -0.02 0.01 -0.07 -0.04 2.12 1.99 1nliA1 VAL 223 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.60 1nliA1 VAL 223 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 1nliA1 THR 224 H -0.01 0.21 0.09 -0.55 8.28 8.03 1nliA1 THR 224 HA 0.02 0.17 0.77 -0.75 4.39 4.59 1nliA1 THR 224 HB -0.01 -0.01 0.14 -0.04 4.32 4.41 1nliA1 THR 224 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1nliA1 ILE 225 H 0.04 0.72 0.24 -0.55 8.25 8.70 1nliA1 ILE 225 HA -0.08 0.05 0.59 -0.75 4.18 3.99 1nliA1 ILE 225 HB 0.13 0.08 0.19 -0.04 1.89 2.26 1nliA1 ILE 225 HG12 0.02 0.11 -0.06 -0.04 1.49 1.52 1nliA1 ILE 225 HG13 0.04 -0.02 -0.04 -0.04 1.21 1.14 1nliA1 ILE 225 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1nliA1 ILE 225 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1nliA1 THR 226 H -0.30 0.04 0.24 -0.55 8.28 7.71 1nliA1 THR 226 HA -0.20 0.25 1.04 -0.75 4.39 4.73 1nliA1 THR 226 HB -0.10 0.08 0.09 -0.04 4.32 4.35 1nliA1 THR 226 HG23 -0.04 0.04 -0.27 -0.04 1.22 0.91 1nliA1 ASN 227 H -0.77 0.07 0.22 -0.55 8.53 7.51 1nliA1 ASN 227 HA -0.65 0.18 0.70 -0.75 4.76 4.23 1nliA1 ASN 227 HB2 -0.18 0.15 0.19 -0.04 2.88 2.99 1nliA1 ASN 227 HB3 -0.22 0.16 -0.07 -0.04 2.79 2.62 1nliA1 ASN 227 HD21 -0.13 0.01 -0.07 -0.04 7.03 6.80 1nliA1 ASN 227 HD22 -0.15 0.11 -0.17 -0.04 7.74 7.49 1nliA1 VAL 228 H -0.21 0.60 0.29 -0.55 8.24 8.37 1nliA1 VAL 228 HA -0.15 0.07 0.26 -0.75 4.13 3.57 1nliA1 VAL 228 HB -0.57 0.06 0.10 -0.04 2.12 1.67 1nliA1 VAL 228 HG13 -0.52 0.03 -0.03 -0.04 0.97 0.41 1nliA1 VAL 228 HG23 -0.32 0.04 -0.01 -0.04 0.95 0.62 1nliA1 ASP 229 H -0.15 0.06 -0.22 -0.55 8.40 7.54 1nliA1 ASP 229 HA -0.06 0.22 0.73 -0.75 4.63 4.77 1nliA1 ASP 229 HB2 -0.08 -0.03 0.02 -0.04 2.71 2.58 1nliA1 ASP 229 HB3 -0.05 0.00 0.10 -0.04 2.70 2.71 1nliA1 ALA 230 H -0.14 0.28 -0.24 -0.55 8.40 7.76 1nliA1 ALA 230 HA -0.06 0.10 0.61 -0.75 4.34 4.23 1nliA1 ALA 230 HB3 -0.09 -0.01 0.13 -0.04 1.41 1.39 1nliA1 GLY 231 H -0.03 0.16 0.16 -0.55 8.43 8.17 1nliA1 GLY 231 HA2 0.00 0.15 0.36 -0.51 4.01 4.02 1nliA1 GLY 231 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1nliA1 VAL 232 H 0.00 0.04 -0.26 -0.55 8.24 7.48 1nliA1 VAL 232 HA 0.06 0.06 0.35 -0.75 4.13 3.84 1nliA1 VAL 232 HB 0.02 -0.06 0.03 -0.04 2.12 2.06 1nliA1 VAL 232 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 1nliA1 VAL 232 HG23 0.14 0.01 -0.01 -0.04 0.95 1.05 1nliA1 VAL 233 H 0.03 0.22 -0.47 -0.55 8.24 7.47 1nliA1 VAL 233 HA 0.09 0.13 0.62 -0.75 4.13 4.21 1nliA1 VAL 233 HB -0.02 0.18 0.09 -0.04 2.12 2.33 1nliA1 VAL 233 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 1nliA1 VAL 233 HG23 0.13 -0.05 -0.10 -0.04 0.95 0.89 1nliA1 THR 234 H 0.01 0.42 0.03 -0.55 8.28 8.19 1nliA1 THR 234 HA 0.04 0.16 0.50 -0.75 4.39 4.33 1nliA1 THR 234 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1nliA1 THR 234 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.17 1nliA1 SER 235 H 0.05 0.34 -0.31 -0.55 8.46 7.99 1nliA1 SER 235 HA 0.05 0.22 0.73 -0.75 4.49 4.73 1nliA1 SER 235 HB2 0.04 -0.00 0.04 -0.04 3.95 3.98 1nliA1 SER 235 HB3 0.04 -0.04 0.12 -0.04 3.93 4.00 1nliA1 ASN 236 H 0.09 0.30 -0.20 -0.55 8.53 8.18 1nliA1 ASN 236 HA 0.14 -0.02 0.58 -0.75 4.76 4.71 1nliA1 ASN 236 HB2 0.09 0.05 -0.21 -0.04 2.88 2.78 1nliA1 ASN 236 HB3 0.16 0.15 0.24 -0.04 2.79 3.30 1nliA1 ASN 236 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.86 1nliA1 ASN 236 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 1nliA1 ILE 237 H 0.18 0.55 0.30 -0.55 8.25 8.73 1nliA1 ILE 237 HA -0.00 0.07 0.55 -0.75 4.18 4.05 1nliA1 ILE 237 HB 0.24 -0.11 0.18 -0.04 1.89 2.15 1nliA1 ILE 237 HG12 0.07 0.06 -0.03 -0.04 1.49 1.56 1nliA1 ILE 237 HG13 -0.22 0.06 0.22 -0.04 1.21 1.23 1nliA1 ILE 237 HG23 0.11 0.03 0.07 -0.04 0.93 1.10 1nliA1 ILE 237 HD13 0.17 -0.03 0.02 -0.04 0.88 1.00 1nliA1 ALA 238 H -0.11 0.73 0.44 -0.55 8.40 8.92 1nliA1 ALA 238 HA 0.02 0.22 1.05 -0.75 4.34 4.87 1nliA1 ALA 238 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 1nliA1 LEU 239 H 0.03 0.15 0.27 -0.55 8.37 8.27 1nliA1 LEU 239 HA 0.08 0.28 0.69 -0.75 4.35 4.64 1nliA1 LEU 239 HB2 0.13 -0.13 -0.02 -0.04 1.64 1.57 1nliA1 LEU 239 HB3 0.21 0.01 -0.06 -0.04 1.64 1.75 1nliA1 LEU 239 HG -0.04 0.04 -0.55 -0.04 1.64 1.04 1nliA1 LEU 239 HD13 -0.10 -0.05 -0.28 -0.04 0.93 0.46 1nliA1 LEU 239 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1nliA1 LEU 240 H 0.10 0.65 0.25 -0.55 8.37 8.83 1nliA1 LEU 240 HA -0.02 0.11 1.02 -0.75 4.35 4.71 1nliA1 LEU 240 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.65 1nliA1 LEU 240 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 1nliA1 LEU 240 HG 0.05 0.08 -0.37 -0.04 1.64 1.36 1nliA1 LEU 240 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 1nliA1 LEU 240 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1nliA1 LEU 241 H -0.81 0.12 0.09 -0.55 8.37 7.23 1nliA1 LEU 241 HA -0.23 0.16 0.63 -0.75 4.35 4.16 1nliA1 LEU 241 HB2 -1.97 0.01 0.07 -0.04 1.64 -0.29 1nliA1 LEU 241 HB3 -0.86 -0.07 0.11 -0.04 1.64 0.78 1nliA1 LEU 241 HG -0.27 0.08 -0.29 -0.04 1.64 1.11 1nliA1 LEU 241 HD13 -0.05 0.05 0.09 -0.04 0.93 0.98 1nliA1 LEU 241 HD23 -0.26 -0.02 0.03 -0.04 0.89 0.60 1nliA1 ASN 242 H -0.09 0.27 0.10 -0.55 8.53 8.27 1nliA1 ASN 242 HA -0.09 0.05 0.35 -0.75 4.76 4.32 1nliA1 ASN 242 HB2 -0.04 0.38 -0.19 -0.04 2.88 2.98 1nliA1 ASN 242 HB3 -0.06 -0.10 -0.13 -0.04 2.79 2.46 1nliA1 ASN 242 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.88 1nliA1 ASN 242 HD22 -0.03 0.51 0.04 -0.04 7.74 8.22 1nliA1 ARG 243 H -0.08 0.17 0.13 -0.55 8.46 8.13 1nliA1 ARG 243 HA -0.11 0.12 0.24 -0.75 4.34 3.84 1nliA1 ARG 243 HB2 -0.07 0.01 0.10 -0.04 1.90 1.90 1nliA1 ARG 243 HB3 -0.08 0.06 0.13 -0.04 1.80 1.88 1nliA1 ARG 243 HG2 -0.05 -0.09 0.06 -0.04 1.67 1.55 1nliA1 ARG 243 HG3 -0.05 0.01 -0.25 -0.04 1.67 1.34 1nliA1 ARG 243 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1nliA1 ARG 243 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.16 1nliA1 ASN 244 H -0.06 0.07 -0.44 -0.55 8.53 7.55 1nliA1 ASN 244 HA -0.05 0.13 0.74 -0.75 4.76 4.84 1nliA1 ASN 244 HB2 -0.04 -0.01 0.05 -0.04 2.88 2.84 1nliA1 ASN 244 HB3 -0.03 0.02 0.18 -0.04 2.79 2.92 1nliA1 ASN 244 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1nliA1 ASN 244 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 1nliA1 ASN 245 H -0.07 0.44 -0.47 -0.55 8.53 7.87 1nliA1 ASN 245 HA -0.05 0.09 0.66 -0.75 4.76 4.70 1nliA1 ASN 245 HB2 -0.04 0.00 -0.10 -0.04 2.88 2.69 1nliA1 ASN 245 HB3 -0.06 0.06 0.07 -0.04 2.79 2.82 1nliA1 ASN 245 HD21 0.00 -0.19 -0.12 -0.04 7.03 6.69 1nliA1 ASN 245 HD22 0.00 0.20 -0.06 -0.04 7.74 7.84 1nliA1 MET 246 H -0.06 0.02 -0.06 -0.55 8.47 7.82 1nliA1 MET 246 HA -0.08 0.22 0.92 -0.75 4.52 4.82 1nliA1 MET 246 HB2 -0.07 0.07 0.02 -0.04 2.15 2.13 1nliA1 MET 246 HB3 -0.08 -0.03 0.01 -0.04 2.03 1.89 1nliA1 MET 246 HG2 -0.16 -0.00 -0.13 -0.04 2.63 2.30 1nliA1 MET 246 HG3 -0.12 0.03 -0.26 -0.04 2.56 2.17 1nliA1 MET 246 HE3 -0.23 0.02 -0.24 -0.04 2.10 1.61 1nliA1 ALA 247 H -0.05 -0.01 -0.04 -0.55 8.40 7.75 1nliA1 ALA 247 HA -0.03 0.06 0.16 -0.75 4.34 3.78 1nliA1 ALA 247 HB3 -0.03 0.04 0.15 -0.04 1.41 1.52